============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. TYR 3 0.840 120.641 80.307 126.673 -99.200 -91.000 TYR 7 0.840 121.431 65.788 118.990 -99.200 -91.000 TYR 29 0.840 107.494 58.474 103.518 -99.200 -91.000 TYR 49 0.840 91.306 80.109 113.308 -99.200 -91.000 TYR 86 0.840 80.273 90.703 82.037 -99.200 -91.000 HIS 93 0.900 76.924 101.804 79.583 -99.200 -91.000 TYR 110 0.840 89.286 64.718 92.067 -99.200 -91.000 HIS 111 0.900 84.662 69.881 86.687 -99.200 -91.000 HIS 116 0.900 88.356 80.078 104.861 -99.200 -91.000 TYR 160 0.840 121.175 64.245 114.404 -99.200 -91.000 TYR 168 0.840 110.270 76.865 122.507 -99.200 -91.000 PHE 179 1.000 89.243 90.985 107.813 -99.200 -91.000 HIS 181 0.900 87.356 80.508 116.462 -99.200 -91.000 PHE 188 1.000 76.662 70.521 116.121 -99.200 -91.000 TYR 202 0.840 101.163 82.293 123.710 -99.200 -91.000 HIS 217 0.900 122.895 70.011 117.842 -99.200 -91.000 TYR 220 0.840 117.875 65.209 105.171 -99.200 -91.000 HIS 228 0.900 108.045 89.653 102.364 -99.200 -91.000 TRP 230 1.040 115.672 84.179 109.636 -99.200 -91.000 TRP6 230 1.020 116.699 82.093 110.056 -99.200 -91.000 PHE 237 1.000 119.943 79.055 98.191 -99.200 -91.000 TYR 246 0.840 99.907 97.374 85.827 -99.200 -91.000 TRP 248 1.040 95.494 94.089 90.408 -99.200 -91.000 TRP6 248 1.020 93.659 93.090 89.301 -99.200 -91.000 PHE 259 1.000 79.207 91.522 86.325 -99.200 -91.000 HIS 269 0.900 91.009 93.270 80.807 -99.200 -91.000 PHE 288 1.000 83.047 90.622 94.405 -99.200 -91.000 TYR 289 0.840 91.960 87.671 93.643 -99.200 -91.000 PHE 297 1.000 95.945 101.465 97.830 -99.200 -91.000 PHE 310 1.000 81.372 94.453 89.787 -99.200 -91.000 HIS 311 0.900 78.763 103.599 84.662 -99.200 -91.000 TYR 313 0.840 75.844 95.203 84.420 -99.200 -91.000 PHE 315 1.000 81.186 95.062 94.768 -99.200 -91.000 TRP 322 1.040 91.707 87.999 104.346 -99.200 -91.000 TRP6 322 1.020 92.499 87.890 102.123 -99.200 -91.000 PHE 323 1.000 91.350 95.473 103.214 -99.200 -91.000 TYR 326 0.840 97.042 91.354 94.689 -99.200 -91.000 HIS 327 0.900 102.865 97.353 95.758 -99.200 -91.000 PHE 336 1.000 112.779 75.687 93.872 -99.200 -91.000 PHE 343 1.000 116.099 69.373 100.387 -99.200 -91.000 HIS 350 0.900 106.845 78.738 94.086 -99.200 -91.000 HIS 352 0.900 102.474 82.900 92.015 -99.200 -91.000 TYR 368 0.840 101.625 64.414 96.192 -99.200 -91.000 TRP 372 1.040 108.007 61.392 95.915 -99.200 -91.000 TRP6 372 1.020 109.587 59.881 95.020 -99.200 -91.000 TYR 390 0.840 112.142 70.562 96.359 -99.200 -91.000 PHE 397 1.000 104.780 74.118 87.859 -99.200 -91.000 PHE 404 1.000 99.706 81.406 83.675 -99.200 -91.000 HIS 406 0.900 106.974 89.686 82.896 -99.200 -91.000 PHE 408 1.000 95.773 85.193 83.124 -99.200 -91.000 PHE 412 1.000 92.464 89.123 85.066 -99.200 -91.000 PHE 431 1.000 92.212 88.711 80.124 -99.200 -91.000 PHE 435 1.000 91.240 83.717 82.492 -99.200 -91.000 PHE 441 1.000 102.233 76.817 84.238 -99.200 -91.000 TYR 449 0.840 108.013 66.663 87.847 -99.200 -91.000 PHE 474 1.000 98.831 55.482 85.175 -99.200 -91.000 HIS 482 0.900 87.889 40.140 86.594 -99.200 -91.000 TRP 487 1.040 82.747 53.439 85.253 -99.200 -91.000 TRP6 487 1.020 82.791 55.638 86.135 -99.200 -91.000 HIS 489 0.900 86.419 58.699 87.897 -99.200 -91.000 PHE 490 1.000 94.616 52.016 88.288 -99.200 -91.000 PHE 500 1.000 109.440 54.405 93.300 -99.200 -91.000 PHE 505 1.000 98.122 50.202 81.365 -99.200 -91.000 PHE 521 1.000 105.873 41.965 84.662 -99.200 -91.000 TYR 524 0.840 111.372 40.715 87.082 -99.200 -91.000 TYR 535 0.840 115.251 47.099 95.254 -99.200 -91.000 HIS 552 0.900 90.958 41.897 82.733 -99.200 -91.000 HIS 555 0.900 81.921 41.960 80.539 -99.200 -91.000 HIS 562 0.900 89.424 31.193 88.983 -99.200 -91.000 PHE 564 1.000 94.347 38.301 84.742 -99.200 -91.000 HIS 570 0.900 93.138 36.795 92.537 -99.200 -91.000 TRP 573 1.040 92.553 33.988 101.362 -99.200 -91.000 TRP6 573 1.020 93.731 33.380 103.312 -99.200 -91.000 TYR 575 0.840 89.235 38.977 96.967 -99.200 -91.000 PHE 577 1.000 96.791 43.984 95.244 -99.200 -91.000 TYR 579 0.840 91.670 47.744 90.130 -99.200 -91.000 TRP 585 1.040 76.312 45.312 86.560 -99.200 -91.000 TRP6 585 1.020 75.409 43.609 85.200 -99.200 -91.000 HIS 586 0.900 74.544 50.979 87.508 -99.200 -91.000 HIS 587 0.900 79.434 54.587 84.935 -99.200 -91.000 HIS 589 0.900 85.794 49.049 76.519 -99.200 -91.000 TYR 593 0.840 94.516 47.998 78.128 -99.200 -91.000 TRP 596 1.040 95.756 55.205 81.344 -99.200 -91.000 TRP6 596 1.020 94.373 53.636 82.453 -99.200 -91.000 TYR 613 0.840 104.047 64.202 88.514 -99.200 -91.000 TYR 629 0.840 112.452 53.947 87.894 -99.200 -91.000 PHE 630 1.000 111.036 50.052 90.918 -99.200 -91.000 TRP 649 1.040 95.439 33.431 96.411 -99.200 -91.000 TRP6 649 1.020 93.149 34.004 96.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pn0B1 THR 1 HA -0.13 -0.06 0.18 -0.75 4.39 3.62 1pn0B1 THR 1 HB -0.21 -0.05 -0.02 -0.04 4.32 3.99 1pn0B1 THR 1 HG23 -0.43 0.05 -0.07 -0.04 1.22 0.73 1pn0B1 LYS 2 H -0.19 0.11 0.05 -0.55 8.42 7.83 1pn0B1 LYS 2 HA -0.07 0.14 0.80 -0.75 4.32 4.44 1pn0B1 LYS 2 HB2 -0.08 0.01 0.05 -0.04 1.87 1.81 1pn0B1 LYS 2 HB3 -0.13 -0.07 0.12 -0.04 1.79 1.68 1pn0B1 LYS 2 HG2 -0.06 0.04 -0.29 -0.04 1.46 1.10 1pn0B1 LYS 2 HG3 -0.03 0.02 0.04 -0.04 1.46 1.44 1pn0B1 LYS 2 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 1pn0B1 LYS 2 HD3 -0.11 -0.05 -0.04 -0.04 1.68 1.43 1pn0B1 LYS 2 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1pn0B1 LYS 2 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1pn0B1 TYR 3 H 0.11 0.18 0.23 -0.55 8.29 8.26 1pn0B1 TYR 3 HA -0.00 0.33 1.13 -0.75 4.56 5.27 1pn0B1 TYR 3 HB2 -0.00 -0.05 0.11 -0.04 3.06 3.08 1pn0B1 TYR 3 HB3 -0.01 0.03 0.08 -0.04 2.98 3.04 1pn0B1 TYR 3 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 1pn0B1 TYR 3 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 1pn0B1 SER 4 H 0.10 0.61 0.44 -0.55 8.46 9.07 1pn0B1 SER 4 HA 0.05 0.17 0.79 -0.75 4.49 4.74 1pn0B1 SER 4 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1pn0B1 SER 4 HB3 -0.01 0.05 -0.18 -0.04 3.93 3.75 1pn0B1 GLU 5 H 0.03 0.31 0.22 -0.55 8.60 8.62 1pn0B1 GLU 5 HA -0.05 0.26 0.97 -0.75 4.29 4.72 1pn0B1 GLU 5 HB2 0.02 -0.02 -0.16 -0.04 2.09 1.89 1pn0B1 GLU 5 HB3 0.04 -0.03 0.05 -0.04 1.99 2.02 1pn0B1 GLU 5 HG2 0.02 0.02 -0.12 -0.04 2.34 2.22 1pn0B1 GLU 5 HG3 -0.09 0.08 0.13 -0.04 2.34 2.41 1pn0B1 SER 6 H -0.14 0.69 0.45 -0.55 8.46 8.91 1pn0B1 SER 6 HA 0.10 0.13 0.71 -0.75 4.49 4.67 1pn0B1 SER 6 HB2 0.06 0.03 0.13 -0.04 3.95 4.14 1pn0B1 SER 6 HB3 0.03 0.02 -0.26 -0.04 3.93 3.68 1pn0B1 TYR 7 H 0.18 0.26 0.24 -0.55 8.29 8.42 1pn0B1 TYR 7 HA -0.03 0.27 1.13 -0.75 4.56 5.17 1pn0B1 TYR 7 HB2 -0.09 -0.03 0.09 -0.04 3.06 2.99 1pn0B1 TYR 7 HB3 -0.32 0.09 0.01 -0.04 2.98 2.72 1pn0B1 TYR 7 HD2 -1.00 0.01 -0.08 -0.04 7.15 6.04 1pn0B1 TYR 7 HE2 -0.33 -0.01 -0.06 -0.04 6.85 6.41 1pn0B1 CYS 8 H 0.24 0.78 0.41 -0.55 8.50 9.39 1pn0B1 CYS 8 HA 0.19 0.13 0.61 -0.75 4.58 4.76 1pn0B1 CYS 8 HB2 0.11 0.07 0.07 -0.04 2.97 3.18 1pn0B1 CYS 8 HB3 0.10 0.01 -0.32 -0.04 2.97 2.71 1pn0B1 ASP 9 H 0.15 0.44 0.39 -0.55 8.40 8.83 1pn0B1 ASP 9 HA 0.16 0.07 0.89 -0.75 4.63 5.00 1pn0B1 ASP 9 HB2 0.10 0.05 0.17 -0.04 2.71 2.99 1pn0B1 ASP 9 HB3 0.11 0.04 0.09 -0.04 2.70 2.90 1pn0B1 VAL 10 H 0.11 0.49 0.33 -0.55 8.24 8.61 1pn0B1 VAL 10 HA 0.16 0.34 0.96 -0.75 4.13 4.84 1pn0B1 VAL 10 HB 0.05 -0.06 0.05 -0.04 2.12 2.11 1pn0B1 VAL 10 HG13 0.06 -0.03 -0.31 -0.04 0.97 0.64 1pn0B1 VAL 10 HG23 0.03 0.01 -0.23 -0.04 0.95 0.73 1pn0B1 LEU 11 H 0.10 0.63 0.27 -0.55 8.37 8.82 1pn0B1 LEU 11 HA 0.04 0.21 0.97 -0.75 4.35 4.82 1pn0B1 LEU 11 HB2 0.04 0.05 -0.08 -0.04 1.64 1.61 1pn0B1 LEU 11 HB3 0.06 -0.01 0.12 -0.04 1.64 1.76 1pn0B1 LEU 11 HG 0.02 -0.08 -0.54 -0.04 1.64 1.00 1pn0B1 LEU 11 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.70 1pn0B1 LEU 11 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1pn0B1 ILE 12 H 0.03 0.87 0.27 -0.55 8.25 8.87 1pn0B1 ILE 12 HA 0.04 0.10 0.92 -0.75 4.18 4.49 1pn0B1 ILE 12 HB 0.01 0.01 0.27 -0.04 1.89 2.13 1pn0B1 ILE 12 HG12 0.01 -0.06 -0.09 -0.04 1.49 1.30 1pn0B1 ILE 12 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.95 1pn0B1 ILE 12 HG23 0.01 0.01 -0.10 -0.04 0.93 0.82 1pn0B1 ILE 12 HD13 0.01 0.04 -0.21 -0.04 0.88 0.68 1pn0B1 VAL 13 H 0.04 0.66 0.31 -0.55 8.24 8.70 1pn0B1 VAL 13 HA -0.01 0.14 0.84 -0.75 4.13 4.34 1pn0B1 VAL 13 HB 0.07 -0.18 0.25 -0.04 2.12 2.22 1pn0B1 VAL 13 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1pn0B1 VAL 13 HG23 0.04 0.05 -0.16 -0.04 0.95 0.84 1pn0B1 GLY 14 H -0.01 0.69 0.21 -0.55 8.43 8.77 1pn0B1 GLY 14 HA2 -0.00 -0.09 0.50 -0.51 4.01 3.91 1pn0B1 GLY 14 HA3 0.01 0.17 0.71 -0.51 4.01 4.39 1pn0B1 ALA 15 H -0.00 0.11 0.08 -0.55 8.40 8.04 1pn0B1 ALA 15 HA -0.00 0.17 0.80 -0.75 4.34 4.55 1pn0B1 ALA 15 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1pn0B1 GLY 16 H 0.01 0.10 -0.13 -0.55 8.43 7.85 1pn0B1 GLY 16 HA2 -0.01 0.24 0.76 -0.51 4.01 4.49 1pn0B1 GLY 16 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 1pn0B1 PRO 17 HA 0.00 0.16 0.35 -0.51 4.44 4.44 1pn0B1 PRO 17 HB2 0.03 -0.05 0.09 -0.04 2.28 2.31 1pn0B1 PRO 17 HB3 0.01 0.12 0.05 -0.04 2.02 2.16 1pn0B1 PRO 17 HG2 0.00 -0.03 0.11 -0.04 2.03 2.07 1pn0B1 PRO 17 HG3 -0.01 0.13 0.06 -0.04 2.03 2.17 1pn0B1 PRO 17 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1pn0B1 PRO 17 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 1pn0B1 ALA 18 H 0.03 0.04 -0.19 -0.55 8.40 7.73 1pn0B1 ALA 18 HA 0.05 0.16 0.17 -0.75 4.34 3.96 1pn0B1 ALA 18 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.34 1pn0B1 GLY 19 H 0.01 -0.01 -0.27 -0.55 8.43 7.62 1pn0B1 GLY 19 HA2 0.01 0.03 0.31 -0.51 4.01 3.86 1pn0B1 GLY 19 HA3 0.01 0.38 0.30 -0.51 4.01 4.19 1pn0B1 LEU 20 H 0.01 0.59 -0.22 -0.55 8.37 8.20 1pn0B1 LEU 20 HA 0.01 0.08 0.34 -0.75 4.35 4.03 1pn0B1 LEU 20 HB2 -0.00 -0.02 -0.04 -0.04 1.64 1.53 1pn0B1 LEU 20 HB3 -0.00 -0.00 -0.12 -0.04 1.64 1.47 1pn0B1 LEU 20 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 1pn0B1 LEU 20 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1pn0B1 LEU 20 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1pn0B1 MET 21 H 0.02 0.52 -0.20 -0.55 8.47 8.26 1pn0B1 MET 21 HA 0.04 0.04 0.38 -0.75 4.52 4.23 1pn0B1 MET 21 HB2 0.04 -0.06 0.08 -0.04 2.15 2.17 1pn0B1 MET 21 HB3 0.06 0.06 0.14 -0.04 2.03 2.24 1pn0B1 MET 21 HG2 0.12 0.16 0.00 -0.04 2.63 2.88 1pn0B1 MET 21 HG3 0.13 0.00 -0.42 -0.04 2.56 2.23 1pn0B1 MET 21 HE3 -0.02 -0.02 -0.10 -0.04 2.10 1.92 1pn0B1 ALA 22 H 0.02 0.47 -0.25 -0.55 8.40 8.10 1pn0B1 ALA 22 HA 0.01 0.05 0.33 -0.75 4.34 3.97 1pn0B1 ALA 22 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1pn0B1 ALA 23 H 0.02 0.53 -0.21 -0.55 8.40 8.19 1pn0B1 ALA 23 HA 0.02 0.03 0.29 -0.75 4.34 3.92 1pn0B1 ALA 23 HB3 0.01 0.01 -0.03 -0.04 1.41 1.37 1pn0B1 ARG 24 H 0.03 0.60 -0.16 -0.55 8.46 8.38 1pn0B1 ARG 24 HA 0.03 0.02 0.35 -0.75 4.34 3.98 1pn0B1 ARG 24 HB2 0.02 -0.04 0.04 -0.04 1.90 1.89 1pn0B1 ARG 24 HB3 0.05 0.02 0.14 -0.04 1.80 1.97 1pn0B1 ARG 24 HG2 0.03 -0.09 -0.06 -0.04 1.67 1.51 1pn0B1 ARG 24 HG3 0.06 0.05 -0.32 -0.04 1.67 1.42 1pn0B1 ARG 24 HD2 0.02 0.00 0.00 -0.04 3.22 3.21 1pn0B1 ARG 24 HD3 0.01 -0.09 -0.13 -0.04 3.22 2.97 1pn0B1 VAL 25 H 0.07 0.62 -0.17 -0.55 8.24 8.21 1pn0B1 VAL 25 HA 0.09 0.07 0.36 -0.75 4.13 3.89 1pn0B1 VAL 25 HB 0.07 0.06 0.10 -0.04 2.12 2.30 1pn0B1 VAL 25 HG13 0.16 -0.01 -0.28 -0.04 0.97 0.79 1pn0B1 VAL 25 HG23 0.14 -0.00 -0.02 -0.04 0.95 1.03 1pn0B1 LEU 26 H 0.07 0.68 -0.12 -0.55 8.37 8.45 1pn0B1 LEU 26 HA 0.28 0.02 0.32 -0.75 4.35 4.21 1pn0B1 LEU 26 HB2 0.04 0.07 0.03 -0.04 1.64 1.74 1pn0B1 LEU 26 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 1pn0B1 LEU 26 HG -0.02 0.03 0.02 -0.04 1.64 1.62 1pn0B1 LEU 26 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.64 1pn0B1 LEU 26 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.62 1pn0B1 SER 27 H 0.06 0.45 -0.50 -0.55 8.46 7.93 1pn0B1 SER 27 HA 0.04 -0.02 0.29 -0.75 4.49 4.05 1pn0B1 SER 27 HB2 0.02 0.25 0.12 -0.04 3.95 4.30 1pn0B1 SER 27 HB3 0.01 -0.10 -0.11 -0.04 3.93 3.69 1pn0B1 GLU 28 H -0.00 0.42 -0.32 -0.55 8.60 8.15 1pn0B1 GLU 28 HA -0.09 0.06 0.42 -0.75 4.29 3.92 1pn0B1 GLU 28 HB2 -0.16 0.03 0.12 -0.04 2.09 2.05 1pn0B1 GLU 28 HB3 -0.54 0.03 0.01 -0.04 1.99 1.45 1pn0B1 GLU 28 HG2 -0.36 -0.02 -0.01 -0.04 2.34 1.91 1pn0B1 GLU 28 HG3 -0.34 -0.01 -0.08 -0.04 2.34 1.87 1pn0B1 TYR 29 H 0.11 0.28 -0.23 -0.55 8.29 7.90 1pn0B1 TYR 29 HA 0.01 0.09 0.49 -0.75 4.56 4.40 1pn0B1 TYR 29 HB2 -0.00 0.05 0.08 -0.04 3.06 3.15 1pn0B1 TYR 29 HB3 0.01 0.04 0.03 -0.04 2.98 3.02 1pn0B1 TYR 29 HD2 0.01 0.07 -0.02 -0.04 7.15 7.17 1pn0B1 TYR 29 HE2 0.05 0.01 -0.14 -0.04 6.85 6.73 1pn0B1 VAL 30 H 0.11 0.41 -0.17 -0.55 8.24 8.04 1pn0B1 VAL 30 HA 0.07 0.12 0.41 -0.75 4.13 3.97 1pn0B1 VAL 30 HB 0.05 0.07 0.06 -0.04 2.12 2.25 1pn0B1 VAL 30 HG13 0.04 0.03 -0.11 -0.04 0.97 0.89 1pn0B1 VAL 30 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.85 1pn0B1 ARG 31 H 0.01 0.47 -0.25 -0.55 8.46 8.13 1pn0B1 ARG 31 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1pn0B1 ARG 31 HB2 -0.01 0.21 0.16 -0.04 1.90 2.22 1pn0B1 ARG 31 HB3 -0.03 0.05 0.16 -0.04 1.80 1.94 1pn0B1 ARG 31 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.46 1pn0B1 ARG 31 HG3 -0.00 -0.06 0.10 -0.04 1.67 1.67 1pn0B1 ARG 31 HD2 -0.01 -0.14 0.04 -0.04 3.22 3.07 1pn0B1 ARG 31 HD3 -0.01 0.27 0.14 -0.04 3.22 3.58 1pn0B1 GLN 32 H -0.00 0.29 -0.35 -0.55 8.47 7.87 1pn0B1 GLN 32 HA 0.00 0.00 0.50 -0.75 4.36 4.12 1pn0B1 GLN 32 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 1pn0B1 GLN 32 HB3 0.02 -0.07 0.09 -0.04 2.02 2.01 1pn0B1 GLN 32 HG2 -0.03 -0.09 0.06 -0.04 2.40 2.30 1pn0B1 GLN 32 HG3 -0.06 0.11 0.10 -0.04 2.39 2.50 1pn0B1 GLN 32 HE21 -0.18 0.12 0.06 -0.04 6.97 6.94 1pn0B1 GLN 32 HE22 -0.11 -0.08 0.05 -0.04 7.69 7.51 1pn0B1 LYS 33 H 0.05 0.41 -0.34 -0.55 8.42 7.98 1pn0B1 LYS 33 HA 0.03 0.10 0.85 -0.75 4.32 4.54 1pn0B1 LYS 33 HB2 0.07 0.10 0.18 -0.04 1.87 2.18 1pn0B1 LYS 33 HB3 0.05 -0.15 0.16 -0.04 1.79 1.81 1pn0B1 LYS 33 HG2 0.05 0.03 -0.36 -0.04 1.46 1.14 1pn0B1 LYS 33 HG3 0.06 0.00 0.03 -0.04 1.46 1.51 1pn0B1 LYS 33 HD2 0.04 -0.10 0.07 -0.04 1.69 1.65 1pn0B1 LYS 33 HD3 0.03 0.09 0.16 -0.04 1.68 1.92 1pn0B1 LYS 33 HE2 0.04 0.03 0.04 -0.04 2.99 3.06 1pn0B1 LYS 33 HE3 0.04 0.07 0.05 -0.04 2.99 3.11 1pn0B1 PRO 34 HA 0.03 0.26 0.41 -0.51 4.44 4.63 1pn0B1 PRO 34 HB2 0.02 -0.09 0.00 -0.04 2.28 2.18 1pn0B1 PRO 34 HB3 0.02 0.03 0.13 -0.04 2.02 2.17 1pn0B1 PRO 34 HG2 0.02 -0.09 0.06 -0.04 2.03 1.98 1pn0B1 PRO 34 HG3 0.02 0.19 0.06 -0.04 2.03 2.26 1pn0B1 PRO 34 HD2 0.02 -0.03 0.13 -0.04 3.68 3.77 1pn0B1 PRO 34 HD3 0.02 0.33 -0.37 -0.04 3.65 3.59 1pn0B1 ASP 35 H 0.03 0.05 -0.37 -0.55 8.40 7.57 1pn0B1 ASP 35 HA 0.03 0.03 0.50 -0.75 4.63 4.44 1pn0B1 ASP 35 HB2 0.04 0.03 -0.00 -0.04 2.71 2.73 1pn0B1 ASP 35 HB3 0.04 -0.04 -0.02 -0.04 2.70 2.65 1pn0B1 LEU 36 H 0.05 0.56 -0.13 -0.55 8.37 8.30 1pn0B1 LEU 36 HA 0.07 -0.06 0.42 -0.75 4.35 4.03 1pn0B1 LEU 36 HB2 0.06 0.18 0.11 -0.04 1.64 1.95 1pn0B1 LEU 36 HB3 0.06 -0.14 -0.09 -0.04 1.64 1.43 1pn0B1 LEU 36 HG 0.05 0.01 0.06 -0.04 1.64 1.73 1pn0B1 LEU 36 HD13 0.07 0.03 -0.17 -0.04 0.93 0.81 1pn0B1 LEU 36 HD23 0.05 0.02 0.01 -0.04 0.89 0.92 1pn0B1 LYS 37 H 0.09 0.04 0.22 -0.55 8.42 8.22 1pn0B1 LYS 37 HA 0.06 0.31 1.01 -0.75 4.32 4.94 1pn0B1 LYS 37 HB2 0.08 0.18 0.06 -0.04 1.87 2.15 1pn0B1 LYS 37 HB3 0.12 -0.26 0.32 -0.04 1.79 1.92 1pn0B1 LYS 37 HG2 0.09 0.09 0.10 -0.04 1.46 1.69 1pn0B1 LYS 37 HG3 0.08 -0.14 -0.17 -0.04 1.46 1.19 1pn0B1 LYS 37 HD2 0.05 0.06 0.00 -0.04 1.69 1.76 1pn0B1 LYS 37 HD3 0.05 0.11 0.07 -0.04 1.68 1.88 1pn0B1 LYS 37 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1pn0B1 LYS 37 HE3 0.05 -0.10 -0.06 -0.04 2.99 2.84 1pn0B1 VAL 38 H 0.05 0.38 0.11 -0.55 8.24 8.23 1pn0B1 VAL 38 HA 0.06 0.14 1.07 -0.75 4.13 4.64 1pn0B1 VAL 38 HB 0.04 0.06 0.02 -0.04 2.12 2.20 1pn0B1 VAL 38 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.70 1pn0B1 VAL 38 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.74 1pn0B1 ARG 39 H 0.05 0.70 0.39 -0.55 8.46 9.04 1pn0B1 ARG 39 HA 0.02 0.24 0.98 -0.75 4.34 4.83 1pn0B1 ARG 39 HB2 0.03 -0.03 0.08 -0.04 1.90 1.95 1pn0B1 ARG 39 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 1pn0B1 ARG 39 HG2 0.03 0.08 -0.03 -0.04 1.67 1.71 1pn0B1 ARG 39 HG3 0.05 -0.02 -0.34 -0.04 1.67 1.32 1pn0B1 ARG 39 HD2 0.05 0.06 -0.12 -0.04 3.22 3.16 1pn0B1 ARG 39 HD3 0.04 -0.05 -0.15 -0.04 3.22 3.02 1pn0B1 ILE 40 H 0.01 0.37 0.17 -0.55 8.25 8.25 1pn0B1 ILE 40 HA 0.00 0.21 0.86 -0.75 4.18 4.50 1pn0B1 ILE 40 HB 0.01 0.04 -0.13 -0.04 1.89 1.77 1pn0B1 ILE 40 HG12 -0.01 -0.07 -0.37 -0.04 1.49 1.01 1pn0B1 ILE 40 HG13 0.00 0.09 -0.09 -0.04 1.21 1.17 1pn0B1 ILE 40 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 1pn0B1 ILE 40 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.61 1pn0B1 ILE 41 H -0.02 0.54 0.32 -0.55 8.25 8.54 1pn0B1 ILE 41 HA -0.04 0.36 1.16 -0.75 4.18 4.91 1pn0B1 ILE 41 HB -0.11 0.08 0.08 -0.04 1.89 1.90 1pn0B1 ILE 41 HG12 -0.05 0.08 -0.02 -0.04 1.49 1.47 1pn0B1 ILE 41 HG13 -0.06 -0.19 -0.14 -0.04 1.21 0.77 1pn0B1 ILE 41 HG23 -0.08 -0.00 -0.22 -0.04 0.93 0.59 1pn0B1 ILE 41 HD13 -0.13 0.01 -0.25 -0.04 0.88 0.47 1pn0B1 ASP 42 H -0.06 0.66 0.39 -0.55 8.40 8.84 1pn0B1 ASP 42 HA -0.03 -0.05 0.71 -0.75 4.63 4.50 1pn0B1 ASP 42 HB2 -0.02 0.03 -0.26 -0.04 2.71 2.43 1pn0B1 ASP 42 HB3 -0.01 0.23 -0.04 -0.04 2.70 2.83 1pn0B1 LYS 43 H -0.03 0.04 0.19 -0.55 8.42 8.07 1pn0B1 LYS 43 HA -0.05 0.16 0.63 -0.75 4.32 4.30 1pn0B1 LYS 43 HB2 -0.05 0.03 0.06 -0.04 1.87 1.87 1pn0B1 LYS 43 HB3 -0.08 0.03 0.08 -0.04 1.79 1.79 1pn0B1 LYS 43 HG2 -0.01 -0.12 0.08 -0.04 1.46 1.38 1pn0B1 LYS 43 HG3 0.00 0.05 -0.23 -0.04 1.46 1.23 1pn0B1 LYS 43 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.67 1pn0B1 LYS 43 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1pn0B1 LYS 43 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 1pn0B1 LYS 43 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1pn0B1 ARG 44 H 0.01 -0.03 -0.18 -0.55 8.46 7.70 1pn0B1 ARG 44 HA 0.04 0.17 0.75 -0.75 4.34 4.54 1pn0B1 ARG 44 HB2 0.04 -0.09 0.02 -0.04 1.90 1.83 1pn0B1 ARG 44 HB3 0.03 0.07 -0.00 -0.04 1.80 1.86 1pn0B1 ARG 44 HG2 0.07 -0.13 -0.02 -0.04 1.67 1.54 1pn0B1 ARG 44 HG3 0.06 0.19 0.02 -0.04 1.67 1.91 1pn0B1 ARG 44 HD2 0.07 0.44 -0.09 -0.04 3.22 3.60 1pn0B1 ARG 44 HD3 0.09 -0.09 -0.06 -0.04 3.22 3.12 1pn0B1 SER 45 H 0.08 0.13 0.03 -0.55 8.46 8.15 1pn0B1 SER 45 HA 0.10 0.07 0.08 -0.75 4.49 3.98 1pn0B1 SER 45 HB2 0.12 -0.05 0.01 -0.04 3.95 3.99 1pn0B1 SER 45 HB3 0.19 0.05 -0.11 -0.04 3.93 4.02 1pn0B1 THR 46 H 0.09 0.00 -0.22 -0.55 8.28 7.60 1pn0B1 THR 46 HA 0.07 0.33 0.80 -0.75 4.39 4.83 1pn0B1 THR 46 HB 0.25 0.09 0.13 -0.04 4.32 4.76 1pn0B1 THR 46 HG23 0.14 0.03 -0.31 -0.04 1.22 1.03 1pn0B1 LYS 47 H -0.01 0.23 0.07 -0.55 8.42 8.15 1pn0B1 LYS 47 HA -0.06 0.01 0.47 -0.75 4.32 3.99 1pn0B1 LYS 47 HB2 -0.17 -0.07 0.10 -0.04 1.87 1.69 1pn0B1 LYS 47 HB3 -0.11 0.05 0.08 -0.04 1.79 1.77 1pn0B1 LYS 47 HG2 -0.32 0.04 -0.05 -0.04 1.46 1.08 1pn0B1 LYS 47 HG3 -0.93 0.11 -0.38 -0.04 1.46 0.22 1pn0B1 LYS 47 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.47 1pn0B1 LYS 47 HD3 -0.21 0.01 -0.06 -0.04 1.68 1.38 1pn0B1 LYS 47 HE2 -0.20 -0.10 -0.03 -0.04 2.99 2.62 1pn0B1 LYS 47 HE3 -0.12 -0.08 -0.11 -0.04 2.99 2.64 1pn0B1 VAL 48 H -0.10 0.05 0.11 -0.55 8.24 7.75 1pn0B1 VAL 48 HA 0.01 0.10 0.59 -0.75 4.13 4.08 1pn0B1 VAL 48 HB -0.07 -0.02 0.01 -0.04 2.12 1.99 1pn0B1 VAL 48 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 1pn0B1 VAL 48 HG23 -0.00 0.00 0.03 -0.04 0.95 0.93 1pn0B1 TYR 49 H 0.15 0.12 0.17 -0.55 8.29 8.18 1pn0B1 TYR 49 HA 0.10 0.16 0.80 -0.75 4.56 4.86 1pn0B1 TYR 49 HB2 0.10 0.03 -0.09 -0.04 3.06 3.07 1pn0B1 TYR 49 HB3 0.10 0.04 -0.14 -0.04 2.98 2.94 1pn0B1 TYR 49 HD2 0.14 -0.04 -0.06 -0.04 7.15 7.16 1pn0B1 TYR 49 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1pn0B1 ASN 50 H -0.01 0.13 0.17 -0.55 8.53 8.27 1pn0B1 ASN 50 HA -0.77 0.06 0.68 -0.75 4.76 3.98 1pn0B1 ASN 50 HB2 0.07 0.12 0.07 -0.04 2.88 3.10 1pn0B1 ASN 50 HB3 -0.17 -0.04 0.03 -0.04 2.79 2.56 1pn0B1 ASN 50 HD21 0.11 0.06 -0.20 -0.04 7.03 6.95 1pn0B1 ASN 50 HD22 0.19 0.27 -0.27 -0.04 7.74 7.90 1pn0B1 GLY 51 H -0.62 0.12 0.08 -0.55 8.43 7.47 1pn0B1 GLY 51 HA2 -0.79 0.07 0.25 -0.51 4.01 3.02 1pn0B1 GLY 51 HA3 -2.44 0.03 0.25 -0.51 4.01 1.33 1pn0B1 GLN 52 H -3.19 0.10 0.12 -0.55 8.47 4.95 1pn0B1 GLN 52 HA -0.29 0.04 0.32 -0.75 4.36 3.67 1pn0B1 GLN 52 HB2 -0.23 0.13 0.17 -0.04 2.15 2.18 1pn0B1 GLN 52 HB3 -0.09 -0.12 0.25 -0.04 2.02 2.02 1pn0B1 GLN 52 HG2 0.10 0.01 0.09 -0.04 2.40 2.56 1pn0B1 GLN 52 HG3 -0.24 0.15 -0.08 -0.04 2.39 2.17 1pn0B1 GLN 52 HE21 0.12 0.03 0.03 -0.04 6.97 7.10 1pn0B1 GLN 52 HE22 0.22 0.03 0.04 -0.04 7.69 7.95 1pn0B1 ALA 53 H -0.10 0.06 0.21 -0.55 8.40 8.03 1pn0B1 ALA 53 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1pn0B1 ALA 53 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 1pn0B1 ASP 54 H 0.02 -0.04 0.23 -0.55 8.40 8.06 1pn0B1 ASP 54 HA -0.02 0.38 0.69 -0.75 4.63 4.93 1pn0B1 ASP 54 HB2 0.01 -0.11 -0.17 -0.04 2.71 2.40 1pn0B1 ASP 54 HB3 -0.03 0.04 -0.37 -0.04 2.70 2.30 1pn0B1 GLY 55 H 0.03 -0.14 0.18 -0.55 8.43 7.95 1pn0B1 GLY 55 HA2 0.04 0.30 0.80 -0.51 4.01 4.63 1pn0B1 GLY 55 HA3 0.05 0.06 0.35 -0.51 4.01 3.96 1pn0B1 LEU 56 H 0.01 0.86 0.37 -0.55 8.37 9.06 1pn0B1 LEU 56 HA -0.01 0.08 0.92 -0.75 4.35 4.58 1pn0B1 LEU 56 HB2 -0.03 0.03 0.08 -0.04 1.64 1.68 1pn0B1 LEU 56 HB3 -0.06 0.00 -0.09 -0.04 1.64 1.45 1pn0B1 LEU 56 HG -0.03 -0.02 -0.43 -0.04 1.64 1.12 1pn0B1 LEU 56 HD13 -0.06 0.00 -0.18 -0.04 0.93 0.64 1pn0B1 LEU 56 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 1pn0B1 GLN 57 H -0.01 0.08 0.06 -0.55 8.47 8.04 1pn0B1 GLN 57 HA 0.01 0.15 0.65 -0.75 4.36 4.42 1pn0B1 GLN 57 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.13 1pn0B1 GLN 57 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1pn0B1 GLN 57 HG2 0.03 -0.07 -0.14 -0.04 2.40 2.18 1pn0B1 GLN 57 HG3 0.02 0.27 -0.01 -0.04 2.39 2.63 1pn0B1 GLN 57 HE21 0.03 0.08 -0.04 -0.04 6.97 7.00 1pn0B1 GLN 57 HE22 0.06 0.05 -0.13 -0.04 7.69 7.62 1pn0B1 CYS 58 H -0.00 0.19 0.16 -0.55 8.50 8.31 1pn0B1 CYS 58 HA 0.05 0.03 0.02 -0.75 4.58 3.93 1pn0B1 CYS 58 HB2 -0.02 0.09 0.15 -0.04 2.97 3.15 1pn0B1 CYS 58 HB3 0.03 -0.00 -0.06 -0.04 2.97 2.89 1pn0B1 ARG 59 H -0.05 0.66 0.06 -0.55 8.46 8.58 1pn0B1 ARG 59 HA -0.06 0.06 0.41 -0.75 4.34 4.00 1pn0B1 ARG 59 HB2 -0.08 0.02 -0.24 -0.04 1.90 1.55 1pn0B1 ARG 59 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.66 1pn0B1 ARG 59 HG2 -0.04 0.16 -0.02 -0.04 1.67 1.73 1pn0B1 ARG 59 HG3 -0.07 -0.07 -0.23 -0.04 1.67 1.26 1pn0B1 ARG 59 HD2 -0.09 -0.13 0.09 -0.04 3.22 3.06 1pn0B1 ARG 59 HD3 -0.13 0.04 0.00 -0.04 3.22 3.10 1pn0B1 THR 60 H -0.08 0.11 -0.31 -0.55 8.28 7.45 1pn0B1 THR 60 HA -0.16 0.08 0.44 -0.75 4.39 3.99 1pn0B1 THR 60 HB -0.08 0.15 0.05 -0.04 4.32 4.39 1pn0B1 THR 60 HG23 -0.09 -0.01 -0.09 -0.04 1.22 0.99 1pn0B1 LEU 61 H -0.13 0.59 -0.24 -0.55 8.37 8.04 1pn0B1 LEU 61 HA -0.28 -0.02 0.39 -0.75 4.35 3.69 1pn0B1 LEU 61 HB2 -0.21 0.12 -0.04 -0.04 1.64 1.47 1pn0B1 LEU 61 HB3 -0.79 -0.06 -0.10 -0.04 1.64 0.65 1pn0B1 LEU 61 HG -0.13 -0.01 -0.23 -0.04 1.64 1.24 1pn0B1 LEU 61 HD13 -0.02 -0.04 -0.22 -0.04 0.93 0.61 1pn0B1 LEU 61 HD23 -0.18 -0.02 -0.12 -0.04 0.89 0.54 1pn0B1 GLU 62 H -0.11 0.58 -0.08 -0.55 8.60 8.44 1pn0B1 GLU 62 HA 0.03 -0.03 0.42 -0.75 4.29 3.95 1pn0B1 GLU 62 HB2 -0.05 0.16 0.15 -0.04 2.09 2.31 1pn0B1 GLU 62 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1pn0B1 GLU 62 HG2 0.19 -0.12 0.03 -0.04 2.34 2.40 1pn0B1 GLU 62 HG3 0.13 0.15 0.05 -0.04 2.34 2.63 1pn0B1 SER 63 H -0.19 0.45 -0.33 -0.55 8.46 7.84 1pn0B1 SER 63 HA -0.15 0.13 0.37 -0.75 4.49 4.09 1pn0B1 SER 63 HB2 -0.47 0.02 0.10 -0.04 3.95 3.57 1pn0B1 SER 63 HB3 -1.33 -0.01 -0.01 -0.04 3.93 2.54 1pn0B1 LEU 64 H -0.22 0.61 -0.08 -0.55 8.37 8.13 1pn0B1 LEU 64 HA -0.10 0.08 0.33 -0.75 4.35 3.91 1pn0B1 LEU 64 HB2 -0.20 0.08 0.10 -0.04 1.64 1.57 1pn0B1 LEU 64 HB3 -0.12 -0.16 -0.16 -0.04 1.64 1.15 1pn0B1 LEU 64 HG -0.15 0.15 -0.03 -0.04 1.64 1.57 1pn0B1 LEU 64 HD13 -0.11 -0.03 -0.20 -0.04 0.93 0.55 1pn0B1 LEU 64 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.68 1pn0B1 LYS 65 H -0.19 0.65 -0.29 -0.55 8.42 8.04 1pn0B1 LYS 65 HA -0.07 -0.29 0.40 -0.75 4.32 3.61 1pn0B1 LYS 65 HB2 -0.13 -0.06 0.07 -0.04 1.87 1.70 1pn0B1 LYS 65 HB3 -0.02 0.26 0.11 -0.04 1.79 2.11 1pn0B1 LYS 65 HG2 0.15 -0.06 -0.10 -0.04 1.46 1.42 1pn0B1 LYS 65 HG3 0.02 0.15 -0.30 -0.04 1.46 1.29 1pn0B1 LYS 65 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 1pn0B1 LYS 65 HD3 0.07 -0.12 0.01 -0.04 1.68 1.60 1pn0B1 LYS 65 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 1pn0B1 LYS 65 HE3 0.03 0.09 -0.03 -0.04 2.99 3.04 1pn0B1 ASN 66 H -0.04 0.44 -0.22 -0.55 8.53 8.16 1pn0B1 ASN 66 HA -0.02 0.07 0.48 -0.75 4.76 4.53 1pn0B1 ASN 66 HB2 0.06 0.08 0.14 -0.04 2.88 3.12 1pn0B1 ASN 66 HB3 0.02 -0.04 0.23 -0.04 2.79 2.97 1pn0B1 ASN 66 HD21 -0.04 0.20 -0.06 -0.04 7.03 7.09 1pn0B1 ASN 66 HD22 -0.04 -0.11 -0.22 -0.04 7.74 7.33 1pn0B1 LEU 67 H -0.02 0.23 -0.62 -0.55 8.37 7.42 1pn0B1 LEU 67 HA 0.02 0.26 0.83 -0.75 4.35 4.71 1pn0B1 LEU 67 HB2 -0.00 -0.07 0.09 -0.04 1.64 1.62 1pn0B1 LEU 67 HB3 0.03 -0.04 0.10 -0.04 1.64 1.68 1pn0B1 LEU 67 HG 0.17 0.11 -0.16 -0.04 1.64 1.73 1pn0B1 LEU 67 HD13 0.15 -0.05 -0.12 -0.04 0.93 0.86 1pn0B1 LEU 67 HD23 0.12 0.04 -0.01 -0.04 0.89 1.00 1pn0B1 GLY 68 H -0.02 0.42 -0.12 -0.55 8.43 8.16 1pn0B1 GLY 68 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.84 1pn0B1 GLY 68 HA3 -0.01 0.14 0.48 -0.51 4.01 4.11 1pn0B1 LEU 69 H -0.04 0.53 0.00 -0.55 8.37 8.31 1pn0B1 LEU 69 HA -0.03 0.19 0.76 -0.75 4.35 4.52 1pn0B1 LEU 69 HB2 -0.05 0.07 -0.02 -0.04 1.64 1.60 1pn0B1 LEU 69 HB3 -0.05 -0.10 -0.06 -0.04 1.64 1.39 1pn0B1 LEU 69 HG -0.02 0.20 -0.38 -0.04 1.64 1.40 1pn0B1 LEU 69 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1pn0B1 LEU 69 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1pn0B1 ALA 70 H -0.08 0.20 -0.24 -0.55 8.40 7.74 1pn0B1 ALA 70 HA -0.13 0.08 0.15 -0.75 4.34 3.67 1pn0B1 ALA 70 HB3 -0.24 0.04 -0.02 -0.04 1.41 1.14 1pn0B1 ASP 71 H -0.02 0.16 -0.18 -0.55 8.40 7.82 1pn0B1 ASP 71 HA 0.01 0.07 0.19 -0.75 4.63 4.15 1pn0B1 ASP 71 HB2 0.01 0.04 -0.00 -0.04 2.71 2.72 1pn0B1 ASP 71 HB3 0.02 0.05 -0.04 -0.04 2.70 2.69 1pn0B1 LYS 72 H -0.02 0.15 -0.35 -0.55 8.42 7.65 1pn0B1 LYS 72 HA -0.00 0.08 0.38 -0.75 4.32 4.02 1pn0B1 LYS 72 HB2 -0.02 0.09 0.04 -0.04 1.87 1.94 1pn0B1 LYS 72 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1pn0B1 LYS 72 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 1pn0B1 LYS 72 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 1pn0B1 LYS 72 HD2 -0.01 0.12 0.04 -0.04 1.69 1.81 1pn0B1 LYS 72 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1pn0B1 LYS 72 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.89 1pn0B1 LYS 72 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1pn0B1 ILE 73 H -0.04 0.40 -0.22 -0.55 8.25 7.84 1pn0B1 ILE 73 HA -0.04 0.03 0.44 -0.75 4.18 3.85 1pn0B1 ILE 73 HB -0.07 0.14 0.10 -0.04 1.89 2.01 1pn0B1 ILE 73 HG12 -0.06 -0.06 -0.09 -0.04 1.49 1.24 1pn0B1 ILE 73 HG13 -0.05 0.03 -0.02 -0.04 1.21 1.13 1pn0B1 ILE 73 HG23 -0.06 -0.03 -0.24 -0.04 0.93 0.56 1pn0B1 ILE 73 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 1pn0B1 LEU 74 H -0.03 0.71 -0.07 -0.55 8.37 8.44 1pn0B1 LEU 74 HA -0.01 -0.03 0.33 -0.75 4.35 3.89 1pn0B1 LEU 74 HB2 0.01 0.05 0.02 -0.04 1.64 1.68 1pn0B1 LEU 74 HB3 0.02 -0.01 0.00 -0.04 1.64 1.62 1pn0B1 LEU 74 HG -0.06 0.10 -0.01 -0.04 1.64 1.62 1pn0B1 LEU 74 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.73 1pn0B1 LEU 74 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1pn0B1 SER 75 H -0.00 0.35 -0.55 -0.55 8.46 7.71 1pn0B1 SER 75 HA 0.01 0.03 0.41 -0.75 4.49 4.18 1pn0B1 SER 75 HB2 0.01 -0.09 0.11 -0.04 3.95 3.95 1pn0B1 SER 75 HB3 0.01 0.06 0.11 -0.04 3.93 4.06 1pn0B1 GLU 76 H -0.01 0.33 -0.43 -0.55 8.60 7.94 1pn0B1 GLU 76 HA 0.01 0.18 1.04 -0.75 4.29 4.76 1pn0B1 GLU 76 HB2 -0.03 0.08 0.07 -0.04 2.09 2.17 1pn0B1 GLU 76 HB3 -0.01 -0.12 0.02 -0.04 1.99 1.83 1pn0B1 GLU 76 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.25 1pn0B1 GLU 76 HG3 0.00 0.02 -0.27 -0.04 2.34 2.05 1pn0B1 ALA 77 H -0.01 0.24 0.10 -0.55 8.40 8.19 1pn0B1 ALA 77 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1pn0B1 ALA 77 HB3 -0.01 -0.04 -0.09 -0.04 1.41 1.23 1pn0B1 ASN 78 H 0.02 0.51 0.36 -0.55 8.53 8.88 1pn0B1 ASN 78 HA 0.03 0.21 0.93 -0.75 4.76 5.18 1pn0B1 ASN 78 HB2 0.03 -0.04 -0.28 -0.04 2.88 2.55 1pn0B1 ASN 78 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 1pn0B1 ASN 78 HD21 0.04 0.05 -0.28 -0.04 7.03 6.80 1pn0B1 ASN 78 HD22 0.04 0.27 -0.31 -0.04 7.74 7.70 1pn0B1 ASP 79 H 0.05 0.23 0.11 -0.55 8.40 8.23 1pn0B1 ASP 79 HA 0.07 0.20 0.86 -0.75 4.63 5.01 1pn0B1 ASP 79 HB2 0.08 0.03 0.06 -0.04 2.71 2.84 1pn0B1 ASP 79 HB3 0.08 0.01 0.20 -0.04 2.70 2.95 1pn0B1 MET 80 H 0.06 0.20 0.10 -0.55 8.47 8.29 1pn0B1 MET 80 HA 0.05 0.19 0.38 -0.75 4.52 4.38 1pn0B1 MET 80 HB2 0.06 -0.06 0.01 -0.04 2.15 2.12 1pn0B1 MET 80 HB3 0.07 -0.03 0.16 -0.04 2.03 2.19 1pn0B1 MET 80 HG2 0.06 0.28 0.02 -0.04 2.63 2.95 1pn0B1 MET 80 HG3 0.06 -0.02 0.04 -0.04 2.56 2.59 1pn0B1 MET 80 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.03 1pn0B1 SER 81 H 0.04 0.04 -0.31 -0.55 8.46 7.69 1pn0B1 SER 81 HA 0.00 -0.05 0.34 -0.75 4.49 4.03 1pn0B1 SER 81 HB2 0.03 0.19 -0.00 -0.04 3.95 4.12 1pn0B1 SER 81 HB3 0.02 -0.06 -0.04 -0.04 3.93 3.81 1pn0B1 THR 82 H 0.03 0.81 0.47 -0.55 8.28 9.04 1pn0B1 THR 82 HA -0.02 0.12 1.06 -0.75 4.39 4.80 1pn0B1 THR 82 HB 0.03 0.03 0.11 -0.04 4.32 4.45 1pn0B1 THR 82 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.98 1pn0B1 ILE 83 H -0.06 0.79 0.24 -0.55 8.25 8.66 1pn0B1 ILE 83 HA 0.02 0.28 0.79 -0.75 4.18 4.52 1pn0B1 ILE 83 HB -0.26 -0.02 0.01 -0.04 1.89 1.57 1pn0B1 ILE 83 HG12 -0.05 0.02 -0.15 -0.04 1.49 1.26 1pn0B1 ILE 83 HG13 -0.08 -0.12 -0.42 -0.04 1.21 0.55 1pn0B1 ILE 83 HG23 -0.40 -0.02 -0.31 -0.04 0.93 0.17 1pn0B1 ILE 83 HD13 -0.47 0.03 -0.17 -0.04 0.88 0.23 1pn0B1 ALA 84 H 0.13 0.77 0.26 -0.55 8.40 9.00 1pn0B1 ALA 84 HA 0.06 0.14 0.96 -0.75 4.34 4.74 1pn0B1 ALA 84 HB3 0.23 -0.00 0.09 -0.04 1.41 1.68 1pn0B1 LEU 85 H 0.06 0.64 0.36 -0.55 8.37 8.88 1pn0B1 LEU 85 HA 0.28 0.21 1.04 -0.75 4.35 5.13 1pn0B1 LEU 85 HB2 0.07 -0.12 0.16 -0.04 1.64 1.72 1pn0B1 LEU 85 HB3 0.20 0.04 -0.01 -0.04 1.64 1.82 1pn0B1 LEU 85 HG 0.01 0.04 -0.24 -0.04 1.64 1.41 1pn0B1 LEU 85 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1pn0B1 LEU 85 HD23 0.17 0.02 -0.15 -0.04 0.89 0.88 1pn0B1 TYR 86 H 0.40 0.82 0.44 -0.55 8.29 9.41 1pn0B1 TYR 86 HA 0.14 0.29 1.07 -0.75 4.56 5.30 1pn0B1 TYR 86 HB2 0.21 0.07 0.15 -0.04 3.06 3.46 1pn0B1 TYR 86 HB3 0.20 0.01 -0.08 -0.04 2.98 3.06 1pn0B1 TYR 86 HD2 0.25 0.04 -0.41 -0.04 7.15 6.99 1pn0B1 TYR 86 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 1pn0B1 ASN 87 H 0.16 0.55 0.45 -0.55 8.53 9.14 1pn0B1 ASN 87 HA 0.16 0.38 0.66 -0.75 4.76 5.21 1pn0B1 ASN 87 HB2 0.04 0.09 0.16 -0.04 2.88 3.14 1pn0B1 ASN 87 HB3 0.07 0.02 0.09 -0.04 2.79 2.93 1pn0B1 ASN 87 HD21 0.06 -0.05 -0.13 -0.04 7.03 6.87 1pn0B1 ASN 87 HD22 0.11 0.03 -0.36 -0.04 7.74 7.48 1pn0B1 PRO 88 HA 0.13 0.21 0.21 -0.51 4.44 4.48 1pn0B1 PRO 88 HB2 0.06 0.08 -0.06 -0.04 2.28 2.32 1pn0B1 PRO 88 HB3 0.10 -0.04 -0.10 -0.04 2.02 1.93 1pn0B1 PRO 88 HG2 0.05 0.08 -0.15 -0.04 2.03 1.97 1pn0B1 PRO 88 HG3 0.08 -0.01 -0.15 -0.04 2.03 1.90 1pn0B1 PRO 88 HD2 0.04 0.05 0.13 -0.04 3.68 3.87 1pn0B1 PRO 88 HD3 0.09 0.32 0.24 -0.04 3.65 4.26 1pn0B1 ASP 89 H 0.11 0.38 0.22 -0.55 8.40 8.57 1pn0B1 ASP 89 HA 0.04 0.24 0.85 -0.75 4.63 5.00 1pn0B1 ASP 89 HB2 0.03 -0.13 0.25 -0.04 2.71 2.82 1pn0B1 ASP 89 HB3 0.06 0.13 0.13 -0.04 2.70 2.97 1pn0B1 GLU 90 H 0.01 0.16 0.18 -0.55 8.60 8.41 1pn0B1 GLU 90 HA 0.01 0.17 0.37 -0.75 4.29 4.09 1pn0B1 GLU 90 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 1pn0B1 GLU 90 HB3 0.00 0.03 0.16 -0.04 1.99 2.14 1pn0B1 GLU 90 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.21 1pn0B1 GLU 90 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 1pn0B1 ASN 91 H -0.02 -0.01 -0.29 -0.55 8.53 7.67 1pn0B1 ASN 91 HA -0.04 0.23 0.80 -0.75 4.76 5.00 1pn0B1 ASN 91 HB2 -0.25 -0.04 0.04 -0.04 2.88 2.59 1pn0B1 ASN 91 HB3 -0.23 0.06 0.13 -0.04 2.79 2.71 1pn0B1 ASN 91 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.88 1pn0B1 ASN 91 HD22 -0.05 0.10 -0.03 -0.04 7.74 7.72 1pn0B1 GLY 92 H 0.04 0.49 -0.36 -0.55 8.43 8.05 1pn0B1 GLY 92 HA2 0.08 0.09 0.28 -0.51 4.01 3.95 1pn0B1 GLY 92 HA3 0.10 0.09 0.45 -0.51 4.01 4.13 1pn0B1 HIS 93 H 0.15 -0.12 -0.23 -0.55 8.41 7.66 1pn0B1 HIS 93 HA 0.10 0.29 0.83 -0.75 4.63 5.10 1pn0B1 HIS 93 HB2 0.05 -0.19 0.06 -0.04 3.26 3.15 1pn0B1 HIS 93 HB3 0.05 0.16 -0.03 -0.04 3.20 3.34 1pn0B1 HIS 93 HD2 0.12 0.11 -0.34 -0.04 6.97 6.83 1pn0B1 HIS 93 HE1 -0.05 -0.03 0.00 -0.04 7.75 7.63 1pn0B1 ILE 94 H 0.19 0.41 0.23 -0.55 8.25 8.53 1pn0B1 ILE 94 HA 0.23 0.10 0.26 -0.75 4.18 4.01 1pn0B1 ILE 94 HB 0.40 -0.09 -0.09 -0.04 1.89 2.06 1pn0B1 ILE 94 HG12 0.26 0.33 0.06 -0.04 1.49 2.10 1pn0B1 ILE 94 HG13 0.56 -0.14 -0.05 -0.04 1.21 1.54 1pn0B1 ILE 94 HG23 0.14 0.05 -0.07 -0.04 0.93 1.01 1pn0B1 ILE 94 HD13 0.21 0.04 -0.06 -0.04 0.88 1.03 1pn0B1 ARG 95 H 0.23 0.54 0.39 -0.55 8.46 9.06 1pn0B1 ARG 95 HA 0.25 0.10 0.70 -0.75 4.34 4.63 1pn0B1 ARG 95 HB2 0.06 -0.03 0.09 -0.04 1.90 1.98 1pn0B1 ARG 95 HB3 0.14 0.04 -0.16 -0.04 1.80 1.78 1pn0B1 ARG 95 HG2 0.01 0.01 -0.31 -0.04 1.67 1.34 1pn0B1 ARG 95 HG3 0.05 0.00 -0.06 -0.04 1.67 1.62 1pn0B1 ARG 95 HD2 0.11 -0.03 0.05 -0.04 3.22 3.30 1pn0B1 ARG 95 HD3 0.11 0.37 0.39 -0.04 3.22 4.06 1pn0B1 ARG 96 H -0.31 0.13 0.14 -0.55 8.46 7.87 1pn0B1 ARG 96 HA -0.82 0.21 0.67 -0.75 4.34 3.64 1pn0B1 ARG 96 HB2 -0.95 -0.03 0.08 -0.04 1.90 0.96 1pn0B1 ARG 96 HB3 -0.30 -0.01 0.15 -0.04 1.80 1.60 1pn0B1 ARG 96 HG2 -0.20 -0.02 -0.15 -0.04 1.67 1.26 1pn0B1 ARG 96 HG3 -0.40 0.03 0.00 -0.04 1.67 1.26 1pn0B1 ARG 96 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 1pn0B1 ARG 96 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.04 1pn0B1 THR 97 H -0.11 0.64 0.50 -0.55 8.28 8.76 1pn0B1 THR 97 HA -0.05 0.18 0.96 -0.75 4.39 4.72 1pn0B1 THR 97 HB -0.00 -0.06 0.09 -0.04 4.32 4.30 1pn0B1 THR 97 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1pn0B1 ASP 98 H -0.06 0.30 0.28 -0.55 8.40 8.38 1pn0B1 ASP 98 HA -0.03 0.12 0.46 -0.75 4.63 4.43 1pn0B1 ASP 98 HB2 0.00 -0.04 -0.37 -0.04 2.71 2.26 1pn0B1 ASP 98 HB3 -0.01 -0.02 -0.13 -0.04 2.70 2.50 1pn0B1 ARG 99 H -0.03 0.30 0.21 -0.55 8.46 8.39 1pn0B1 ARG 99 HA -0.02 0.28 0.88 -0.75 4.34 4.72 1pn0B1 ARG 99 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.86 1pn0B1 ARG 99 HB3 -0.02 0.04 -0.02 -0.04 1.80 1.76 1pn0B1 ARG 99 HG2 0.01 0.03 0.00 -0.04 1.67 1.68 1pn0B1 ARG 99 HG3 -0.02 -0.03 -0.27 -0.04 1.67 1.31 1pn0B1 ARG 99 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.07 1pn0B1 ARG 99 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 1pn0B1 ILE 100 H -0.08 0.66 0.31 -0.55 8.25 8.59 1pn0B1 ILE 100 HA -0.06 0.17 0.76 -0.75 4.18 4.30 1pn0B1 ILE 100 HB -0.10 0.06 0.08 -0.04 1.89 1.89 1pn0B1 ILE 100 HG12 -0.23 0.04 -0.01 -0.04 1.49 1.24 1pn0B1 ILE 100 HG13 -0.24 0.06 -0.31 -0.04 1.21 0.68 1pn0B1 ILE 100 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.62 1pn0B1 ILE 100 HD13 -0.41 -0.01 -0.14 -0.04 0.88 0.28 1pn0B1 PRO 101 HA -0.06 0.13 0.64 -0.51 4.44 4.64 1pn0B1 PRO 101 HB2 -0.09 0.28 -0.03 -0.04 2.28 2.41 1pn0B1 PRO 101 HB3 -0.07 0.01 0.15 -0.04 2.02 2.07 1pn0B1 PRO 101 HG2 -0.06 0.00 0.01 -0.04 2.03 1.93 1pn0B1 PRO 101 HG3 -0.05 0.03 0.11 -0.04 2.03 2.08 1pn0B1 PRO 101 HD2 -0.07 0.08 0.21 -0.04 3.68 3.86 1pn0B1 PRO 101 HD3 -0.05 0.14 0.18 -0.04 3.65 3.87 1pn0B1 ASP 102 H -0.06 0.60 0.13 -0.55 8.40 8.51 1pn0B1 ASP 102 HA -0.05 0.10 0.37 -0.75 4.63 4.30 1pn0B1 ASP 102 HB2 -0.01 0.04 -0.52 -0.04 2.71 2.18 1pn0B1 ASP 102 HB3 -0.02 -0.05 -0.17 -0.04 2.70 2.42 1pn0B1 THR 103 H -0.11 0.19 -0.08 -0.55 8.28 7.73 1pn0B1 THR 103 HA -0.04 0.17 0.80 -0.75 4.39 4.57 1pn0B1 THR 103 HB -0.30 0.01 0.07 -0.04 4.32 4.07 1pn0B1 THR 103 HG23 -0.03 0.07 -0.05 -0.04 1.22 1.16 1pn0B1 LEU 104 H -0.05 0.13 0.01 -0.55 8.37 7.92 1pn0B1 LEU 104 HA -0.06 0.12 0.41 -0.75 4.35 4.08 1pn0B1 LEU 104 HB2 -0.04 -0.07 0.08 -0.04 1.64 1.57 1pn0B1 LEU 104 HB3 -0.04 0.10 0.00 -0.04 1.64 1.66 1pn0B1 LEU 104 HG -0.03 -0.03 -0.09 -0.04 1.64 1.44 1pn0B1 LEU 104 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.81 1pn0B1 LEU 104 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1pn0B1 PRO 105 HA -0.05 -0.01 0.50 -0.51 4.44 4.37 1pn0B1 PRO 105 HB2 -0.03 0.02 0.09 -0.04 2.28 2.31 1pn0B1 PRO 105 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1pn0B1 PRO 105 HG2 -0.04 0.02 0.12 -0.04 2.03 2.09 1pn0B1 PRO 105 HG3 -0.06 0.05 0.13 -0.04 2.03 2.12 1pn0B1 PRO 105 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 1pn0B1 PRO 105 HD3 -0.06 0.22 0.29 -0.04 3.65 4.06 1pn0B1 GLY 106 H -0.01 0.14 0.18 -0.55 8.43 8.19 1pn0B1 GLY 106 HA2 -0.02 0.00 0.30 -0.51 4.01 3.78 1pn0B1 GLY 106 HA3 -0.03 0.11 0.36 -0.51 4.01 3.93 1pn0B1 ILE 107 H -0.03 0.40 -0.28 -0.55 8.25 7.78 1pn0B1 ILE 107 HA -0.05 0.12 0.28 -0.75 4.18 3.78 1pn0B1 ILE 107 HB -0.04 0.06 -0.01 -0.04 1.89 1.86 1pn0B1 ILE 107 HG12 -0.04 -0.07 0.03 -0.04 1.49 1.37 1pn0B1 ILE 107 HG13 -0.04 0.06 0.05 -0.04 1.21 1.23 1pn0B1 ILE 107 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1pn0B1 ILE 107 HD13 -0.04 -0.01 0.05 -0.04 0.88 0.83 1pn0B1 SER 108 H -0.01 0.24 -0.11 -0.55 8.46 8.03 1pn0B1 SER 108 HA -0.06 0.14 0.61 -0.75 4.49 4.43 1pn0B1 SER 108 HB2 -0.01 0.08 -0.24 -0.04 3.95 3.75 1pn0B1 SER 108 HB3 0.04 0.20 -0.06 -0.04 3.93 4.06 1pn0B1 ARG 109 H -0.16 0.13 0.10 -0.55 8.46 7.99 1pn0B1 ARG 109 HA -0.19 0.15 0.59 -0.75 4.34 4.14 1pn0B1 ARG 109 HB2 -0.67 0.01 0.07 -0.04 1.90 1.27 1pn0B1 ARG 109 HB3 -0.40 0.02 0.03 -0.04 1.80 1.41 1pn0B1 ARG 109 HG2 -0.47 -0.04 -0.01 -0.04 1.67 1.10 1pn0B1 ARG 109 HG3 -1.17 0.02 -0.26 -0.04 1.67 0.23 1pn0B1 ARG 109 HD2 -1.18 -0.01 -0.06 -0.04 3.22 1.93 1pn0B1 ARG 109 HD3 -0.35 -0.01 -0.05 -0.04 3.22 2.76 1pn0B1 TYR 110 H -0.03 -0.00 -0.19 -0.55 8.29 7.51 1pn0B1 TYR 110 HA -0.13 0.19 0.78 -0.75 4.56 4.65 1pn0B1 TYR 110 HB2 -0.05 -0.03 -0.02 -0.04 3.06 2.91 1pn0B1 TYR 110 HB3 -0.04 0.12 -0.09 -0.04 2.98 2.93 1pn0B1 TYR 110 HD2 -0.09 0.02 -0.08 -0.04 7.15 6.96 1pn0B1 TYR 110 HE2 -0.08 0.02 -0.11 -0.04 6.85 6.64 1pn0B1 HIS 111 H 0.08 0.20 0.06 -0.55 8.41 8.21 1pn0B1 HIS 111 HA 0.03 0.13 0.79 -0.75 4.63 4.82 1pn0B1 HIS 111 HB2 0.04 0.02 -0.04 -0.04 3.26 3.25 1pn0B1 HIS 111 HB3 0.02 0.00 0.02 -0.04 3.20 3.20 1pn0B1 HIS 111 HD2 -0.01 0.12 -0.56 -0.04 6.97 6.48 1pn0B1 HIS 111 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 1pn0B1 GLN 112 H 0.09 0.08 0.07 -0.55 8.47 8.16 1pn0B1 GLN 112 HA 0.05 0.18 0.58 -0.75 4.36 4.42 1pn0B1 GLN 112 HB2 0.04 -0.05 0.11 -0.04 2.15 2.21 1pn0B1 GLN 112 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1pn0B1 GLN 112 HG2 0.06 -0.03 -0.31 -0.04 2.40 2.08 1pn0B1 GLN 112 HG3 0.05 0.08 -0.09 -0.04 2.39 2.38 1pn0B1 GLN 112 HE21 0.11 0.05 -0.07 -0.04 6.97 7.02 1pn0B1 GLN 112 HE22 0.07 -0.06 -0.11 -0.04 7.69 7.55 1pn0B1 VAL 113 H 0.03 0.53 0.38 -0.55 8.24 8.63 1pn0B1 VAL 113 HA 0.05 0.23 0.77 -0.75 4.13 4.43 1pn0B1 VAL 113 HB 0.02 -0.04 -0.16 -0.04 2.12 1.90 1pn0B1 VAL 113 HG13 0.05 0.05 -0.32 -0.04 0.97 0.70 1pn0B1 VAL 113 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.69 1pn0B1 VAL 114 H 0.03 0.48 0.35 -0.55 8.24 8.55 1pn0B1 VAL 114 HA 0.02 0.31 1.16 -0.75 4.13 4.86 1pn0B1 VAL 114 HB 0.04 -0.07 -0.01 -0.04 2.12 2.04 1pn0B1 VAL 114 HG13 0.06 -0.04 -0.23 -0.04 0.97 0.72 1pn0B1 VAL 114 HG23 0.04 0.03 0.04 -0.04 0.95 1.02 1pn0B1 LEU 115 H -0.01 0.75 0.30 -0.55 8.37 8.86 1pn0B1 LEU 115 HA -0.03 0.02 0.52 -0.75 4.35 4.10 1pn0B1 LEU 115 HB2 -0.04 0.10 -0.15 -0.04 1.64 1.50 1pn0B1 LEU 115 HB3 -0.07 -0.04 -0.12 -0.04 1.64 1.37 1pn0B1 LEU 115 HG -0.23 0.01 -0.14 -0.04 1.64 1.24 1pn0B1 LEU 115 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 1pn0B1 LEU 115 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 1pn0B1 HIS 116 H -0.09 0.11 0.11 -0.55 8.41 8.00 1pn0B1 HIS 116 HA -0.10 0.25 0.39 -0.75 4.63 4.42 1pn0B1 HIS 116 HB2 -0.21 0.13 0.10 -0.04 3.26 3.24 1pn0B1 HIS 116 HB3 -0.11 0.02 0.09 -0.04 3.20 3.16 1pn0B1 HIS 116 HD2 -0.03 0.05 0.05 -0.04 6.97 7.00 1pn0B1 HIS 116 HE1 0.02 0.20 -0.12 -0.04 7.75 7.81 1pn0B1 GLN 117 H -0.02 0.56 0.18 -0.55 8.47 8.64 1pn0B1 GLN 117 HA -0.05 -0.00 0.21 -0.75 4.36 3.76 1pn0B1 GLN 117 HB2 -0.08 0.11 0.24 -0.04 2.15 2.37 1pn0B1 GLN 117 HB3 -0.08 0.10 0.07 -0.04 2.02 2.07 1pn0B1 GLN 117 HG2 -0.04 0.02 -0.08 -0.04 2.40 2.25 1pn0B1 GLN 117 HG3 -0.04 -0.04 0.07 -0.04 2.39 2.34 1pn0B1 GLN 117 HE21 -0.01 -0.01 0.08 -0.04 6.97 6.98 1pn0B1 GLN 117 HE22 -0.03 0.05 0.05 -0.04 7.69 7.72 1pn0B1 GLY 118 H 0.41 0.10 -0.47 -0.55 8.43 7.93 1pn0B1 GLY 118 HA2 -0.05 0.21 0.26 -0.51 4.01 3.93 1pn0B1 GLY 118 HA3 0.18 0.11 -0.05 -0.51 4.01 3.74 1pn0B1 ARG 119 H -0.44 0.32 -0.26 -0.55 8.46 7.53 1pn0B1 ARG 119 HA -0.09 0.10 0.42 -0.75 4.34 4.02 1pn0B1 ARG 119 HB2 -0.26 0.08 -0.06 -0.04 1.90 1.62 1pn0B1 ARG 119 HB3 -0.14 0.01 -0.02 -0.04 1.80 1.61 1pn0B1 ARG 119 HG2 -1.15 -0.06 -0.00 -0.04 1.67 0.42 1pn0B1 ARG 119 HG3 -0.33 0.01 -0.01 -0.04 1.67 1.30 1pn0B1 ARG 119 HD2 -0.03 -0.02 -0.17 -0.04 3.22 2.95 1pn0B1 ARG 119 HD3 0.00 0.04 -0.05 -0.04 3.22 3.17 1pn0B1 ILE 120 H -0.13 0.28 -0.28 -0.55 8.25 7.57 1pn0B1 ILE 120 HA -0.07 0.06 0.33 -0.75 4.18 3.75 1pn0B1 ILE 120 HB -0.06 0.04 0.02 -0.04 1.89 1.84 1pn0B1 ILE 120 HG12 -0.09 0.14 -0.30 -0.04 1.49 1.20 1pn0B1 ILE 120 HG13 -0.06 -0.04 -0.20 -0.04 1.21 0.87 1pn0B1 ILE 120 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1pn0B1 ILE 120 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.54 1pn0B1 GLU 121 H -0.06 0.80 -0.08 -0.55 8.60 8.71 1pn0B1 GLU 121 HA -0.04 -0.04 0.35 -0.75 4.29 3.80 1pn0B1 GLU 121 HB2 -0.09 0.17 0.13 -0.04 2.09 2.25 1pn0B1 GLU 121 HB3 -0.07 0.01 0.04 -0.04 1.99 1.92 1pn0B1 GLU 121 HG2 -0.04 -0.09 -0.03 -0.04 2.34 2.13 1pn0B1 GLU 121 HG3 -0.05 0.14 0.02 -0.04 2.34 2.40 1pn0B1 ARG 122 H -0.06 0.38 -0.48 -0.55 8.46 7.75 1pn0B1 ARG 122 HA -0.04 0.03 0.24 -0.75 4.34 3.82 1pn0B1 ARG 122 HB2 -0.02 0.05 0.08 -0.04 1.90 1.97 1pn0B1 ARG 122 HB3 -0.03 0.10 0.19 -0.04 1.80 2.02 1pn0B1 ARG 122 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 1pn0B1 ARG 122 HG3 -0.01 -0.02 -0.33 -0.04 1.67 1.28 1pn0B1 ARG 122 HD2 0.03 0.04 -0.04 -0.04 3.22 3.20 1pn0B1 ARG 122 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.15 1pn0B1 ARG 123 H -0.04 0.52 -0.12 -0.55 8.46 8.27 1pn0B1 ARG 123 HA -0.02 0.00 0.32 -0.75 4.34 3.89 1pn0B1 ARG 123 HB2 -0.04 0.06 0.11 -0.04 1.90 1.99 1pn0B1 ARG 123 HB3 -0.03 -0.02 -0.00 -0.04 1.80 1.70 1pn0B1 ARG 123 HG2 -0.04 0.23 0.03 -0.04 1.67 1.85 1pn0B1 ARG 123 HG3 -0.04 -0.06 -0.11 -0.04 1.67 1.42 1pn0B1 ARG 123 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1pn0B1 ARG 123 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 1pn0B1 ILE 124 H -0.03 0.53 -0.18 -0.55 8.25 8.02 1pn0B1 ILE 124 HA -0.01 0.06 0.39 -0.75 4.18 3.86 1pn0B1 ILE 124 HB -0.02 0.03 0.01 -0.04 1.89 1.87 1pn0B1 ILE 124 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 1pn0B1 ILE 124 HG13 -0.03 0.22 0.01 -0.04 1.21 1.37 1pn0B1 ILE 124 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 1pn0B1 ILE 124 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 1pn0B1 LEU 125 H -0.02 0.68 -0.10 -0.55 8.37 8.38 1pn0B1 LEU 125 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1pn0B1 LEU 125 HB2 -0.02 0.14 0.16 -0.04 1.64 1.88 1pn0B1 LEU 125 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1pn0B1 LEU 125 HG -0.03 -0.01 0.06 -0.04 1.64 1.62 1pn0B1 LEU 125 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1pn0B1 LEU 125 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1pn0B1 ASP 126 H -0.01 0.57 -0.14 -0.55 8.40 8.27 1pn0B1 ASP 126 HA -0.00 0.02 0.49 -0.75 4.63 4.38 1pn0B1 ASP 126 HB2 -0.01 0.12 0.13 -0.04 2.71 2.91 1pn0B1 ASP 126 HB3 -0.00 -0.06 0.00 -0.04 2.70 2.60 1pn0B1 SER 127 H -0.01 0.48 -0.14 -0.55 8.46 8.24 1pn0B1 SER 127 HA -0.00 0.01 0.54 -0.75 4.49 4.29 1pn0B1 SER 127 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 1pn0B1 SER 127 HB3 -0.00 0.04 0.14 -0.04 3.93 4.07 1pn0B1 ILE 128 H -0.00 0.60 -0.08 -0.55 8.25 8.22 1pn0B1 ILE 128 HA 0.01 0.04 0.46 -0.75 4.18 3.93 1pn0B1 ILE 128 HB 0.00 0.13 0.14 -0.04 1.89 2.12 1pn0B1 ILE 128 HG12 0.01 -0.02 -0.29 -0.04 1.49 1.15 1pn0B1 ILE 128 HG13 0.01 0.06 0.01 -0.04 1.21 1.25 1pn0B1 ILE 128 HG23 0.01 0.00 -0.21 -0.04 0.93 0.69 1pn0B1 ILE 128 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1pn0B1 ALA 129 H -0.00 0.48 -0.19 -0.55 8.40 8.14 1pn0B1 ALA 129 HA 0.00 -0.02 0.48 -0.75 4.34 4.05 1pn0B1 ALA 129 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1pn0B1 GLU 130 H -0.00 0.48 -0.10 -0.55 8.60 8.44 1pn0B1 GLU 130 HA 0.00 0.00 0.48 -0.75 4.29 4.01 1pn0B1 GLU 130 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.14 1pn0B1 GLU 130 HB3 -0.00 0.09 0.22 -0.04 1.99 2.25 1pn0B1 GLU 130 HG2 -0.00 0.07 -0.26 -0.04 2.34 2.10 1pn0B1 GLU 130 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26 1pn0B1 ILE 131 H -0.00 0.70 0.04 -0.55 8.25 8.44 1pn0B1 ILE 131 HA -0.01 0.04 0.35 -0.75 4.18 3.81 1pn0B1 ILE 131 HB -0.00 0.00 0.11 -0.04 1.89 1.96 1pn0B1 ILE 131 HG12 -0.00 0.13 0.14 -0.04 1.49 1.71 1pn0B1 ILE 131 HG13 -0.01 0.00 0.02 -0.04 1.21 1.18 1pn0B1 ILE 131 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1pn0B1 ILE 131 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 1pn0B1 SER 132 H 0.00 0.53 -0.14 -0.55 8.46 8.30 1pn0B1 SER 132 HA 0.01 0.18 0.35 -0.75 4.49 4.28 1pn0B1 SER 132 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1pn0B1 SER 132 HB3 0.01 0.02 0.10 -0.04 3.93 4.03 1pn0B1 ASP 133 H 0.00 0.23 -0.68 -0.55 8.40 7.41 1pn0B1 ASP 133 HA 0.00 0.06 0.37 -0.75 4.63 4.31 1pn0B1 ASP 133 HB2 0.00 0.07 -0.05 -0.04 2.71 2.70 1pn0B1 ASP 133 HB3 0.01 0.14 0.16 -0.04 2.70 2.96 1pn0B1 THR 134 H 0.00 0.45 0.08 -0.55 8.28 8.26 1pn0B1 THR 134 HA 0.01 0.02 0.22 -0.75 4.39 3.88 1pn0B1 THR 134 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 1pn0B1 THR 134 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1pn0B1 ARG 135 H 0.01 0.53 -0.80 -0.55 8.46 7.65 1pn0B1 ARG 135 HA 0.02 0.04 0.55 -0.75 4.34 4.19 1pn0B1 ARG 135 HB2 0.02 0.02 0.06 -0.04 1.90 1.96 1pn0B1 ARG 135 HB3 0.02 -0.05 0.14 -0.04 1.80 1.87 1pn0B1 ARG 135 HG2 0.02 -0.13 0.07 -0.04 1.67 1.59 1pn0B1 ARG 135 HG3 0.01 0.28 0.13 -0.04 1.67 2.05 1pn0B1 ARG 135 HD2 0.02 0.01 0.02 -0.04 3.22 3.24 1pn0B1 ARG 135 HD3 0.02 -0.04 0.08 -0.04 3.22 3.24 1pn0B1 ILE 136 H 0.01 0.05 -0.44 -0.55 8.25 7.33 1pn0B1 ILE 136 HA 0.02 0.24 0.84 -0.75 4.18 4.52 1pn0B1 ILE 136 HB 0.02 -0.05 -0.00 -0.04 1.89 1.82 1pn0B1 ILE 136 HG12 0.03 0.19 -0.06 -0.04 1.49 1.60 1pn0B1 ILE 136 HG13 0.03 -0.04 -0.35 -0.04 1.21 0.80 1pn0B1 ILE 136 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1pn0B1 ILE 136 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.74 1pn0B1 LYS 137 H 0.01 0.30 0.07 -0.55 8.42 8.24 1pn0B1 LYS 137 HA 0.00 0.13 0.83 -0.75 4.32 4.52 1pn0B1 LYS 137 HB2 0.00 -0.02 -0.08 -0.04 1.87 1.73 1pn0B1 LYS 137 HB3 -0.00 0.05 -0.06 -0.04 1.79 1.73 1pn0B1 LYS 137 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.31 1pn0B1 LYS 137 HG3 0.01 0.12 -0.39 -0.04 1.46 1.15 1pn0B1 LYS 137 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1pn0B1 LYS 137 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1pn0B1 LYS 137 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1pn0B1 LYS 137 HE3 0.00 0.14 -0.01 -0.04 2.99 3.09 1pn0B1 VAL 138 H -0.01 0.11 0.08 -0.55 8.24 7.87 1pn0B1 VAL 138 HA -0.01 0.15 0.43 -0.75 4.13 3.95 1pn0B1 VAL 138 HB -0.01 0.02 0.07 -0.04 2.12 2.15 1pn0B1 VAL 138 HG13 -0.02 -0.02 -0.34 -0.04 0.97 0.56 1pn0B1 VAL 138 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.81 1pn0B1 GLU 139 H -0.02 0.65 0.45 -0.55 8.60 9.14 1pn0B1 GLU 139 HA -0.01 0.18 0.84 -0.75 4.29 4.54 1pn0B1 GLU 139 HB2 -0.04 -0.09 0.17 -0.04 2.09 2.08 1pn0B1 GLU 139 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1pn0B1 GLU 139 HG2 0.02 0.01 -0.04 -0.04 2.34 2.30 1pn0B1 GLU 139 HG3 0.00 0.17 0.01 -0.04 2.34 2.49 1pn0B1 ARG 140 H -0.04 0.44 0.16 -0.55 8.46 8.46 1pn0B1 ARG 140 HA -0.06 -0.05 0.77 -0.75 4.34 4.25 1pn0B1 ARG 140 HB2 -0.01 0.17 -0.06 -0.04 1.90 1.95 1pn0B1 ARG 140 HB3 -0.03 -0.16 -0.44 -0.04 1.80 1.13 1pn0B1 ARG 140 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.56 1pn0B1 ARG 140 HG3 -0.01 0.20 -0.23 -0.04 1.67 1.60 1pn0B1 ARG 140 HD2 -0.01 -0.11 -0.24 -0.04 3.22 2.82 1pn0B1 ARG 140 HD3 0.00 0.09 -0.17 -0.04 3.22 3.10 1pn0B1 PRO 141 HA -0.02 0.34 0.40 -0.51 4.44 4.65 1pn0B1 PRO 141 HB2 0.03 0.03 -0.10 -0.04 2.28 2.19 1pn0B1 PRO 141 HB3 0.06 -0.03 -0.42 -0.04 2.02 1.60 1pn0B1 PRO 141 HG2 0.20 0.01 0.02 -0.04 2.03 2.23 1pn0B1 PRO 141 HG3 0.30 -0.00 -0.10 -0.04 2.03 2.18 1pn0B1 PRO 141 HD2 -0.02 0.06 0.25 -0.04 3.68 3.93 1pn0B1 PRO 141 HD3 0.04 0.09 0.04 -0.04 3.65 3.77 1pn0B1 LEU 142 H -0.09 0.63 0.28 -0.55 8.37 8.64 1pn0B1 LEU 142 HA -0.23 0.25 0.91 -0.75 4.35 4.52 1pn0B1 LEU 142 HB2 -0.21 0.00 -0.03 -0.04 1.64 1.37 1pn0B1 LEU 142 HB3 -0.32 -0.04 -0.21 -0.04 1.64 1.02 1pn0B1 LEU 142 HG -1.12 0.02 -0.18 -0.04 1.64 0.32 1pn0B1 LEU 142 HD13 -0.13 0.03 -0.64 -0.04 0.93 0.15 1pn0B1 LEU 142 HD23 -0.41 -0.00 -0.18 -0.04 0.89 0.26 1pn0B1 ILE 143 H -0.22 0.60 0.24 -0.55 8.25 8.33 1pn0B1 ILE 143 HA -0.22 0.12 0.90 -0.75 4.18 4.22 1pn0B1 ILE 143 HB -0.14 -0.03 -0.25 -0.04 1.89 1.44 1pn0B1 ILE 143 HG12 -0.39 0.27 -0.06 -0.04 1.49 1.26 1pn0B1 ILE 143 HG13 -0.24 -0.10 0.09 -0.04 1.21 0.91 1pn0B1 ILE 143 HG23 -0.15 0.03 -0.08 -0.04 0.93 0.68 1pn0B1 ILE 143 HD13 -0.14 -0.02 -0.03 -0.04 0.88 0.66 1pn0B1 PRO 144 HA -0.35 0.22 0.78 -0.51 4.44 4.58 1pn0B1 PRO 144 HB2 -1.94 0.00 -0.10 -0.04 2.28 0.20 1pn0B1 PRO 144 HB3 -0.48 0.07 0.01 -0.04 2.02 1.58 1pn0B1 PRO 144 HG2 -0.39 -0.06 0.01 -0.04 2.03 1.55 1pn0B1 PRO 144 HG3 -0.25 0.06 -0.04 -0.04 2.03 1.76 1pn0B1 PRO 144 HD2 -0.47 0.07 0.19 -0.04 3.68 3.43 1pn0B1 PRO 144 HD3 -0.26 0.14 0.11 -0.04 3.65 3.60 1pn0B1 GLU 145 H -0.22 0.74 0.43 -0.55 8.60 9.01 1pn0B1 GLU 145 HA -0.20 0.19 0.92 -0.75 4.29 4.45 1pn0B1 GLU 145 HB2 -0.03 -0.00 -0.04 -0.04 2.09 1.98 1pn0B1 GLU 145 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 1pn0B1 GLU 145 HG2 -0.16 0.04 -0.38 -0.04 2.34 1.80 1pn0B1 GLU 145 HG3 -0.10 0.00 -0.18 -0.04 2.34 2.02 1pn0B1 LYS 146 H 0.01 0.25 0.30 -0.55 8.42 8.43 1pn0B1 LYS 146 HA 0.37 0.14 0.64 -0.75 4.32 4.73 1pn0B1 LYS 146 HB2 0.10 0.10 -0.22 -0.04 1.87 1.81 1pn0B1 LYS 146 HB3 0.07 -0.08 -0.01 -0.04 1.79 1.74 1pn0B1 LYS 146 HG2 0.07 0.00 -0.22 -0.04 1.46 1.28 1pn0B1 LYS 146 HG3 0.09 0.04 0.05 -0.04 1.46 1.60 1pn0B1 LYS 146 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 1pn0B1 LYS 146 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 1pn0B1 LYS 146 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.86 1pn0B1 LYS 146 HE3 0.02 -0.00 -0.13 -0.04 2.99 2.84 1pn0B1 MET 147 H 0.19 0.29 0.14 -0.55 8.47 8.54 1pn0B1 MET 147 HA 0.12 0.32 0.84 -0.75 4.52 5.05 1pn0B1 MET 147 HB2 0.36 -0.03 -0.09 -0.04 2.15 2.35 1pn0B1 MET 147 HB3 0.03 -0.01 0.03 -0.04 2.03 2.04 1pn0B1 MET 147 HG2 -0.01 -0.02 -0.37 -0.04 2.63 2.19 1pn0B1 MET 147 HG3 0.06 0.07 -0.16 -0.04 2.56 2.48 1pn0B1 MET 147 HE3 -0.20 0.01 -0.12 -0.04 2.10 1.75 1pn0B1 GLU 148 H 0.03 0.66 0.26 -0.55 8.60 9.01 1pn0B1 GLU 148 HA -0.00 0.16 0.93 -0.75 4.29 4.62 1pn0B1 GLU 148 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1pn0B1 GLU 148 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1pn0B1 GLU 148 HG2 0.02 0.04 -0.11 -0.04 2.34 2.25 1pn0B1 GLU 148 HG3 0.03 -0.08 -0.35 -0.04 2.34 1.90 1pn0B1 ILE 149 H -0.02 0.22 0.14 -0.55 8.25 8.05 1pn0B1 ILE 149 HA -0.01 0.39 1.10 -0.75 4.18 4.91 1pn0B1 ILE 149 HB -0.04 -0.03 0.09 -0.04 1.89 1.87 1pn0B1 ILE 149 HG12 -0.03 0.07 -0.20 -0.04 1.49 1.29 1pn0B1 ILE 149 HG13 -0.03 -0.10 -0.47 -0.04 1.21 0.57 1pn0B1 ILE 149 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.57 1pn0B1 ILE 149 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.66 1pn0B1 ASP 150 H -0.00 0.83 0.26 -0.55 8.40 8.94 1pn0B1 ASP 150 HA -0.00 0.09 0.87 -0.75 4.63 4.84 1pn0B1 ASP 150 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 1pn0B1 ASP 150 HB3 0.01 0.07 0.26 -0.04 2.70 2.99 1pn0B1 SER 151 H -0.01 0.27 0.11 -0.55 8.46 8.28 1pn0B1 SER 151 HA -0.02 0.13 0.31 -0.75 4.49 4.16 1pn0B1 SER 151 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1pn0B1 SER 151 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1pn0B1 SER 152 H -0.01 0.07 -0.25 -0.55 8.46 7.73 1pn0B1 SER 152 HA -0.01 0.11 0.48 -0.75 4.49 4.32 1pn0B1 SER 152 HB2 -0.00 0.03 0.11 -0.04 3.95 4.06 1pn0B1 SER 152 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 1pn0B1 LYS 153 H -0.01 0.39 -0.45 -0.55 8.42 7.79 1pn0B1 LYS 153 HA -0.01 0.16 0.78 -0.75 4.32 4.50 1pn0B1 LYS 153 HB2 -0.01 0.14 0.07 -0.04 1.87 2.03 1pn0B1 LYS 153 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 1pn0B1 LYS 153 HG2 0.00 0.02 -0.07 -0.04 1.46 1.37 1pn0B1 LYS 153 HG3 0.00 -0.12 -0.16 -0.04 1.46 1.15 1pn0B1 LYS 153 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 1pn0B1 LYS 153 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.60 1pn0B1 LYS 153 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1pn0B1 LYS 153 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 1pn0B1 ALA 154 H -0.02 0.36 -0.26 -0.55 8.40 7.93 1pn0B1 ALA 154 HA -0.06 0.11 0.24 -0.75 4.34 3.87 1pn0B1 ALA 154 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1pn0B1 GLU 155 H -0.02 0.04 -0.32 -0.55 8.60 7.76 1pn0B1 GLU 155 HA -0.00 0.26 0.78 -0.75 4.29 4.57 1pn0B1 GLU 155 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.05 1pn0B1 GLU 155 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1pn0B1 GLU 155 HG2 -0.00 -0.05 -0.08 -0.04 2.34 2.16 1pn0B1 GLU 155 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 1pn0B1 ASP 156 H -0.03 0.39 -0.25 -0.55 8.40 7.96 1pn0B1 ASP 156 HA -0.01 0.12 0.69 -0.75 4.63 4.67 1pn0B1 ASP 156 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 1pn0B1 ASP 156 HB3 -0.03 0.11 0.22 -0.04 2.70 2.96 1pn0B1 PRO 157 HA -0.02 0.17 0.35 -0.51 4.44 4.43 1pn0B1 PRO 157 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1pn0B1 PRO 157 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1pn0B1 PRO 157 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1pn0B1 PRO 157 HG3 0.00 0.04 0.13 -0.04 2.03 2.16 1pn0B1 PRO 157 HD2 -0.01 -0.02 0.27 -0.04 3.68 3.88 1pn0B1 PRO 157 HD3 -0.01 0.36 0.39 -0.04 3.65 4.36 1pn0B1 GLU 158 H -0.04 -0.01 -0.26 -0.55 8.60 7.75 1pn0B1 GLU 158 HA -0.07 0.23 0.70 -0.75 4.29 4.39 1pn0B1 GLU 158 HB2 -0.01 -0.06 -0.02 -0.04 2.09 1.95 1pn0B1 GLU 158 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1pn0B1 GLU 158 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.21 1pn0B1 GLU 158 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1pn0B1 ALA 159 H -0.08 0.24 -0.33 -0.55 8.40 7.69 1pn0B1 ALA 159 HA 0.03 0.03 0.47 -0.75 4.34 4.12 1pn0B1 ALA 159 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1pn0B1 TYR 160 H 0.22 0.08 -0.04 -0.55 8.29 7.99 1pn0B1 TYR 160 HA 0.01 0.27 0.58 -0.75 4.56 4.66 1pn0B1 TYR 160 HB2 0.11 -0.09 0.10 -0.04 3.06 3.14 1pn0B1 TYR 160 HB3 0.13 -0.08 -0.19 -0.04 2.98 2.80 1pn0B1 TYR 160 HD2 0.13 -0.05 -0.20 -0.04 7.15 6.99 1pn0B1 TYR 160 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 1pn0B1 PRO 161 HA 0.03 -0.02 0.41 -0.51 4.44 4.35 1pn0B1 PRO 161 HB2 -0.07 -0.02 -0.08 -0.04 2.28 2.07 1pn0B1 PRO 161 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 1pn0B1 PRO 161 HG2 -0.15 0.14 -0.02 -0.04 2.03 1.96 1pn0B1 PRO 161 HG3 -0.08 0.03 -0.12 -0.04 2.03 1.83 1pn0B1 PRO 161 HD2 -0.17 0.30 0.27 -0.04 3.68 4.04 1pn0B1 PRO 161 HD3 -0.16 0.38 -0.28 -0.04 3.65 3.55 1pn0B1 VAL 162 H 0.04 0.58 -0.27 -0.55 8.24 8.04 1pn0B1 VAL 162 HA 0.02 0.27 1.17 -0.75 4.13 4.83 1pn0B1 VAL 162 HB 0.02 0.02 -0.08 -0.04 2.12 2.05 1pn0B1 VAL 162 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.66 1pn0B1 VAL 162 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.59 1pn0B1 THR 163 H 0.03 0.62 0.30 -0.55 8.28 8.69 1pn0B1 THR 163 HA -0.04 0.27 1.01 -0.75 4.39 4.87 1pn0B1 THR 163 HB 0.01 -0.11 0.15 -0.04 4.32 4.33 1pn0B1 THR 163 HG23 -0.16 -0.00 -0.22 -0.04 1.22 0.79 1pn0B1 MET 164 H -0.08 0.83 0.34 -0.55 8.47 9.02 1pn0B1 MET 164 HA 0.04 0.21 0.95 -0.75 4.52 4.96 1pn0B1 MET 164 HB2 -0.04 0.01 0.12 -0.04 2.15 2.21 1pn0B1 MET 164 HB3 -0.02 -0.04 -0.02 -0.04 2.03 1.91 1pn0B1 MET 164 HG2 0.02 0.09 -0.23 -0.04 2.63 2.47 1pn0B1 MET 164 HG3 0.03 -0.03 -0.11 -0.04 2.56 2.41 1pn0B1 MET 164 HE3 0.14 -0.02 -0.10 -0.04 2.10 2.08 1pn0B1 THR 165 H 0.01 0.72 0.37 -0.55 8.28 8.82 1pn0B1 THR 165 HA -0.05 0.28 1.03 -0.75 4.39 4.90 1pn0B1 THR 165 HB 0.01 -0.16 0.21 -0.04 4.32 4.33 1pn0B1 THR 165 HG23 0.02 0.02 -0.16 -0.04 1.22 1.05 1pn0B1 LEU 166 H -0.05 0.79 0.31 -0.55 8.37 8.87 1pn0B1 LEU 166 HA -0.18 0.16 1.03 -0.75 4.35 4.61 1pn0B1 LEU 166 HB2 -0.13 -0.01 -0.02 -0.04 1.64 1.44 1pn0B1 LEU 166 HB3 -0.25 -0.01 -0.16 -0.04 1.64 1.17 1pn0B1 LEU 166 HG -0.09 0.07 -0.25 -0.04 1.64 1.32 1pn0B1 LEU 166 HD13 -0.12 -0.00 -0.20 -0.04 0.93 0.56 1pn0B1 LEU 166 HD23 -0.15 -0.01 -0.33 -0.04 0.89 0.36 1pn0B1 ARG 167 H -0.18 0.71 0.33 -0.55 8.46 8.77 1pn0B1 ARG 167 HA -0.00 0.36 1.09 -0.75 4.34 5.03 1pn0B1 ARG 167 HB2 -0.06 -0.02 -0.06 -0.04 1.90 1.71 1pn0B1 ARG 167 HB3 -0.10 -0.03 0.06 -0.04 1.80 1.69 1pn0B1 ARG 167 HG2 -0.02 -0.02 -0.35 -0.04 1.67 1.24 1pn0B1 ARG 167 HG3 -0.00 0.15 -0.06 -0.04 1.67 1.71 1pn0B1 ARG 167 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1pn0B1 ARG 167 HD3 -0.02 0.00 -0.06 -0.04 3.22 3.09 1pn0B1 TYR 168 H 0.22 0.67 0.21 -0.55 8.29 8.84 1pn0B1 TYR 168 HA -0.03 0.13 0.75 -0.75 4.56 4.66 1pn0B1 TYR 168 HB2 -0.03 -0.01 0.20 -0.04 3.06 3.17 1pn0B1 TYR 168 HB3 -0.01 0.02 -0.15 -0.04 2.98 2.79 1pn0B1 TYR 168 HD2 -0.05 0.15 -0.15 -0.04 7.15 7.06 1pn0B1 TYR 168 HE2 -0.04 -0.00 -0.17 -0.04 6.85 6.59 1pn0B1 MET 169 H 0.04 0.72 0.29 -0.55 8.47 8.98 1pn0B1 MET 169 HA 0.04 0.05 0.67 -0.75 4.52 4.53 1pn0B1 MET 169 HB2 0.06 0.07 -0.02 -0.04 2.15 2.23 1pn0B1 MET 169 HB3 0.03 -0.04 0.01 -0.04 2.03 1.98 1pn0B1 MET 169 HG2 -0.03 -0.03 -0.17 -0.04 2.63 2.36 1pn0B1 MET 169 HG3 -0.05 0.06 -0.19 -0.04 2.56 2.34 1pn0B1 MET 169 HE3 -0.01 -0.01 -0.14 -0.04 2.10 1.90 1pn0B1 SER 170 H 0.03 0.09 0.17 -0.55 8.46 8.20 1pn0B1 SER 170 HA 0.07 0.16 0.69 -0.75 4.49 4.67 1pn0B1 SER 170 HB2 -0.07 -0.01 0.16 -0.04 3.95 3.99 1pn0B1 SER 170 HB3 -0.00 0.09 0.12 -0.04 3.93 4.10 1pn0B1 GLU 171 H -0.53 0.16 0.18 -0.55 8.60 7.86 1pn0B1 GLU 171 HA -0.50 0.13 0.41 -0.75 4.29 3.57 1pn0B1 GLU 171 HB2 -1.54 0.05 0.16 -0.04 2.09 0.71 1pn0B1 GLU 171 HB3 -0.45 -0.06 0.16 -0.04 1.99 1.60 1pn0B1 GLU 171 HG2 -0.18 0.03 -0.15 -0.04 2.34 1.99 1pn0B1 GLU 171 HG3 -0.21 0.02 0.08 -0.04 2.34 2.18 1pn0B1 ASP 172 H -0.16 0.01 -0.10 -0.55 8.40 7.61 1pn0B1 ASP 172 HA -0.07 0.13 0.35 -0.75 4.63 4.29 1pn0B1 ASP 172 HB2 -0.06 -0.08 0.02 -0.04 2.71 2.56 1pn0B1 ASP 172 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 1pn0B1 GLU 173 H -0.05 0.05 -0.46 -0.55 8.60 7.59 1pn0B1 GLU 173 HA -0.02 0.06 0.43 -0.75 4.29 4.02 1pn0B1 GLU 173 HB2 -0.00 0.07 0.07 -0.04 2.09 2.19 1pn0B1 GLU 173 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 1pn0B1 GLU 173 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.33 1pn0B1 GLU 173 HG3 -0.02 -0.11 0.00 -0.04 2.34 2.17 1pn0B1 SER 174 H -0.01 0.29 -0.23 -0.55 8.46 7.96 1pn0B1 SER 174 HA 0.02 0.02 0.55 -0.75 4.49 4.32 1pn0B1 SER 174 HB2 0.06 0.06 0.07 -0.04 3.95 4.10 1pn0B1 SER 174 HB3 0.05 0.09 0.14 -0.04 3.93 4.18 1pn0B1 THR 175 H 0.02 0.09 0.19 -0.55 8.28 8.03 1pn0B1 THR 175 HA 0.02 0.16 0.58 -0.75 4.39 4.40 1pn0B1 THR 175 HB 0.03 -0.11 0.20 -0.04 4.32 4.41 1pn0B1 THR 175 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1pn0B1 PRO 176 HA 0.07 0.00 0.38 -0.51 4.44 4.38 1pn0B1 PRO 176 HB2 0.04 0.06 -0.09 -0.04 2.28 2.25 1pn0B1 PRO 176 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1pn0B1 PRO 176 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 1pn0B1 PRO 176 HG3 0.02 0.14 0.08 -0.04 2.03 2.23 1pn0B1 PRO 176 HD2 0.02 0.03 0.17 -0.04 3.68 3.85 1pn0B1 PRO 176 HD3 0.02 0.33 0.40 -0.04 3.65 4.36 1pn0B1 LEU 177 H 0.11 0.13 0.12 -0.55 8.37 8.18 1pn0B1 LEU 177 HA 0.14 0.07 0.63 -0.75 4.35 4.44 1pn0B1 LEU 177 HB2 0.18 0.00 -0.09 -0.04 1.64 1.70 1pn0B1 LEU 177 HB3 0.22 -0.05 -0.02 -0.04 1.64 1.75 1pn0B1 LEU 177 HG 0.13 -0.00 0.04 -0.04 1.64 1.76 1pn0B1 LEU 177 HD13 0.22 0.02 -0.02 -0.04 0.93 1.11 1pn0B1 LEU 177 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 1pn0B1 GLN 178 H 0.14 0.13 0.14 -0.55 8.47 8.33 1pn0B1 GLN 178 HA -0.05 0.14 0.48 -0.75 4.36 4.18 1pn0B1 GLN 178 HB2 -0.03 0.05 0.11 -0.04 2.15 2.24 1pn0B1 GLN 178 HB3 0.06 -0.06 0.16 -0.04 2.02 2.15 1pn0B1 GLN 178 HG2 -1.21 -0.01 -0.27 -0.04 2.40 0.87 1pn0B1 GLN 178 HG3 -0.40 0.03 0.04 -0.04 2.39 2.02 1pn0B1 GLN 178 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1pn0B1 GLN 178 HE22 -0.26 0.02 -0.01 -0.04 7.69 7.40 1pn0B1 PHE 179 H 0.38 0.01 -0.19 -0.55 8.34 7.99 1pn0B1 PHE 179 HA 0.12 0.25 0.87 -0.75 4.62 5.10 1pn0B1 PHE 179 HB2 0.42 -0.15 0.22 -0.04 3.15 3.60 1pn0B1 PHE 179 HB3 0.21 0.18 0.18 -0.04 3.06 3.59 1pn0B1 PHE 179 HD2 0.18 0.03 0.01 -0.04 7.28 7.46 1pn0B1 PHE 179 HE2 0.09 0.07 -0.08 -0.04 7.38 7.43 1pn0B1 PHE 179 HZ 0.14 -0.01 -0.13 -0.04 7.32 7.28 1pn0B1 GLY 180 H 0.10 0.27 -0.23 -0.55 8.43 8.02 1pn0B1 GLY 180 HA2 0.23 -0.02 0.47 -0.51 4.01 4.18 1pn0B1 GLY 180 HA3 0.10 0.08 0.31 -0.51 4.01 3.98 1pn0B1 HIS 181 H -0.16 0.12 0.10 -0.55 8.41 7.93 1pn0B1 HIS 181 HA -0.36 0.03 0.37 -0.75 4.63 3.92 1pn0B1 HIS 181 HB2 -1.84 0.03 0.05 -0.04 3.26 1.46 1pn0B1 HIS 181 HB3 -0.45 0.01 0.06 -0.04 3.20 2.78 1pn0B1 HIS 181 HD2 -0.16 -0.04 -0.09 -0.04 6.97 6.63 1pn0B1 HIS 181 HE1 -0.05 -0.07 -0.20 -0.04 7.75 7.39 1pn0B1 LYS 182 H -0.62 0.18 0.13 -0.55 8.42 7.56 1pn0B1 LYS 182 HA -0.23 0.14 0.88 -0.75 4.32 4.35 1pn0B1 LYS 182 HB2 -0.14 -0.05 0.07 -0.04 1.87 1.71 1pn0B1 LYS 182 HB3 -0.10 0.06 -0.02 -0.04 1.79 1.69 1pn0B1 LYS 182 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.32 1pn0B1 LYS 182 HG3 -0.04 0.14 -0.30 -0.04 1.46 1.22 1pn0B1 LYS 182 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 1pn0B1 LYS 182 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1pn0B1 LYS 182 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1pn0B1 LYS 182 HE3 0.10 0.03 -0.03 -0.04 2.99 3.05 1pn0B1 THR 183 H -0.14 0.12 0.08 -0.55 8.28 7.80 1pn0B1 THR 183 HA -0.02 0.01 0.44 -0.75 4.39 4.07 1pn0B1 THR 183 HB -0.02 -0.03 0.08 -0.04 4.32 4.30 1pn0B1 THR 183 HG23 0.03 0.08 -0.01 -0.04 1.22 1.28 1pn0B1 GLU 184 H 0.02 0.06 0.17 -0.55 8.60 8.31 1pn0B1 GLU 184 HA 0.00 0.05 0.53 -0.75 4.29 4.12 1pn0B1 GLU 184 HB2 0.03 0.06 0.06 -0.04 2.09 2.21 1pn0B1 GLU 184 HB3 0.05 0.03 0.12 -0.04 1.99 2.14 1pn0B1 GLU 184 HG2 0.05 0.02 0.11 -0.04 2.34 2.48 1pn0B1 GLU 184 HG3 0.05 -0.09 0.07 -0.04 2.34 2.33 1pn0B1 ASN 185 H 0.03 0.04 0.15 -0.55 8.53 8.21 1pn0B1 ASN 185 HA 0.02 0.14 0.64 -0.75 4.76 4.80 1pn0B1 ASN 185 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 1pn0B1 ASN 185 HB3 0.03 -0.05 0.09 -0.04 2.79 2.81 1pn0B1 ASN 185 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1pn0B1 ASN 185 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1pn0B1 GLY 186 H 0.03 0.07 0.12 -0.55 8.43 8.10 1pn0B1 GLY 186 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 1pn0B1 GLY 186 HA3 0.06 0.02 0.40 -0.51 4.01 3.99 1pn0B1 LEU 187 H 0.07 0.02 0.16 -0.55 8.37 8.08 1pn0B1 LEU 187 HA 0.04 0.16 0.53 -0.75 4.35 4.33 1pn0B1 LEU 187 HB2 0.08 -0.06 0.13 -0.04 1.64 1.75 1pn0B1 LEU 187 HB3 0.06 0.03 -0.01 -0.04 1.64 1.68 1pn0B1 LEU 187 HG 0.04 -0.07 0.05 -0.04 1.64 1.62 1pn0B1 LEU 187 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 1pn0B1 LEU 187 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 1pn0B1 PHE 188 H 0.21 -0.05 0.05 -0.55 8.34 8.00 1pn0B1 PHE 188 HA 0.02 0.02 0.32 -0.75 4.62 4.22 1pn0B1 PHE 188 HB2 0.01 -0.02 0.08 -0.04 3.15 3.19 1pn0B1 PHE 188 HB3 0.02 0.02 0.06 -0.04 3.06 3.11 1pn0B1 PHE 188 HD2 0.02 0.02 -0.10 -0.04 7.28 7.17 1pn0B1 PHE 188 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.28 1pn0B1 PHE 188 HZ 0.02 -0.04 -0.06 -0.04 7.32 7.20 1pn0B1 ARG 189 H -0.61 0.22 0.15 -0.55 8.46 7.66 1pn0B1 ARG 189 HA -0.38 0.10 0.69 -0.75 4.34 4.00 1pn0B1 ARG 189 HB2 -0.20 -0.02 0.10 -0.04 1.90 1.73 1pn0B1 ARG 189 HB3 -0.17 -0.01 -0.04 -0.04 1.80 1.53 1pn0B1 ARG 189 HG2 -0.08 0.19 -0.34 -0.04 1.67 1.39 1pn0B1 ARG 189 HG3 -0.06 -0.02 -0.07 -0.04 1.67 1.48 1pn0B1 ARG 189 HD2 -0.03 -0.09 -0.09 -0.04 3.22 2.97 1pn0B1 ARG 189 HD3 -0.06 0.11 0.06 -0.04 3.22 3.29 1pn0B1 SER 190 H -0.39 0.10 0.10 -0.55 8.46 7.72 1pn0B1 SER 190 HA -0.25 0.19 0.61 -0.75 4.49 4.29 1pn0B1 SER 190 HB2 0.06 0.03 0.18 -0.04 3.95 4.17 1pn0B1 SER 190 HB3 0.13 0.12 0.12 -0.04 3.93 4.26 1pn0B1 ASN 191 H -0.02 0.21 0.17 -0.55 8.53 8.34 1pn0B1 ASN 191 HA -0.04 0.15 0.46 -0.75 4.76 4.58 1pn0B1 ASN 191 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 1pn0B1 ASN 191 HB3 -0.00 0.08 0.01 -0.04 2.79 2.83 1pn0B1 ASN 191 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1pn0B1 ASN 191 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1pn0B1 LEU 192 H 0.00 0.07 -0.14 -0.55 8.37 7.76 1pn0B1 LEU 192 HA 0.01 0.14 0.38 -0.75 4.35 4.13 1pn0B1 LEU 192 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 1pn0B1 LEU 192 HB3 0.03 -0.00 0.00 -0.04 1.64 1.63 1pn0B1 LEU 192 HG 0.03 0.02 -0.05 -0.04 1.64 1.60 1pn0B1 LEU 192 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1pn0B1 LEU 192 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1pn0B1 GLN 193 H -0.01 -0.01 -0.25 -0.55 8.47 7.65 1pn0B1 GLN 193 HA 0.07 0.09 0.39 -0.75 4.36 4.16 1pn0B1 GLN 193 HB2 -0.09 -0.09 0.17 -0.04 2.15 2.10 1pn0B1 GLN 193 HB3 0.00 0.10 0.07 -0.04 2.02 2.15 1pn0B1 GLN 193 HG2 0.06 0.09 0.05 -0.04 2.40 2.56 1pn0B1 GLN 193 HG3 0.04 -0.08 0.03 -0.04 2.39 2.34 1pn0B1 GLN 193 HE21 0.18 0.04 0.00 -0.04 6.97 7.15 1pn0B1 GLN 193 HE22 0.10 0.03 0.01 -0.04 7.69 7.79 1pn0B1 THR 194 H -0.05 0.47 -0.31 -0.55 8.28 7.85 1pn0B1 THR 194 HA -0.03 0.05 0.44 -0.75 4.39 4.10 1pn0B1 THR 194 HB -0.04 0.09 0.15 -0.04 4.32 4.48 1pn0B1 THR 194 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.05 1pn0B1 GLN 195 H -0.00 0.55 -0.11 -0.55 8.47 8.35 1pn0B1 GLN 195 HA -0.00 0.04 0.45 -0.75 4.36 4.09 1pn0B1 GLN 195 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 1pn0B1 GLN 195 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1pn0B1 GLN 195 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 1pn0B1 GLN 195 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.24 1pn0B1 GLN 195 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 1pn0B1 GLN 195 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1pn0B1 GLU 196 H 0.05 0.51 -0.16 -0.55 8.60 8.44 1pn0B1 GLU 196 HA 0.15 0.03 0.43 -0.75 4.29 4.14 1pn0B1 GLU 196 HB2 0.15 0.08 0.14 -0.04 2.09 2.43 1pn0B1 GLU 196 HB3 0.34 -0.04 -0.03 -0.04 1.99 2.21 1pn0B1 GLU 196 HG2 0.10 0.07 0.03 -0.04 2.34 2.50 1pn0B1 GLU 196 HG3 0.17 -0.08 -0.05 -0.04 2.34 2.33 1pn0B1 GLU 197 H -0.03 0.43 -0.28 -0.55 8.60 8.17 1pn0B1 GLU 197 HA -0.66 -0.00 0.34 -0.75 4.29 3.21 1pn0B1 GLU 197 HB2 0.01 0.03 0.12 -0.04 2.09 2.22 1pn0B1 GLU 197 HB3 -0.04 0.11 0.16 -0.04 1.99 2.18 1pn0B1 GLU 197 HG2 -0.04 0.01 -0.13 -0.04 2.34 2.15 1pn0B1 GLU 197 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.25 1pn0B1 GLU 198 H -0.04 0.53 -0.06 -0.55 8.60 8.49 1pn0B1 GLU 198 HA -0.03 0.02 0.41 -0.75 4.29 3.94 1pn0B1 GLU 198 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 1pn0B1 GLU 198 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.97 1pn0B1 GLU 198 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 1pn0B1 GLU 198 HG3 -0.02 0.37 0.11 -0.04 2.34 2.75 1pn0B1 ASP 199 H -0.00 0.49 -0.24 -0.55 8.40 8.10 1pn0B1 ASP 199 HA 0.02 0.09 0.46 -0.75 4.63 4.45 1pn0B1 ASP 199 HB2 0.10 0.11 0.12 -0.04 2.71 3.00 1pn0B1 ASP 199 HB3 0.06 -0.16 0.08 -0.04 2.70 2.64 1pn0B1 ALA 200 H -0.07 0.36 -0.62 -0.55 8.40 7.52 1pn0B1 ALA 200 HA 0.14 0.01 0.51 -0.75 4.34 4.25 1pn0B1 ALA 200 HB3 -0.34 0.00 0.08 -0.04 1.41 1.12 1pn0B1 ASN 201 H 0.01 0.36 -0.39 -0.55 8.53 7.96 1pn0B1 ASN 201 HA 0.05 0.03 0.72 -0.75 4.76 4.80 1pn0B1 ASN 201 HB2 0.01 0.15 0.05 -0.04 2.88 3.04 1pn0B1 ASN 201 HB3 0.04 -0.00 -0.01 -0.04 2.79 2.78 1pn0B1 ASN 201 HD21 -0.02 -0.09 -0.03 -0.04 7.03 6.86 1pn0B1 ASN 201 HD22 -0.01 0.11 0.11 -0.04 7.74 7.91 1pn0B1 TYR 202 H 0.17 0.04 0.15 -0.55 8.29 8.10 1pn0B1 TYR 202 HA 0.02 0.18 0.55 -0.75 4.56 4.56 1pn0B1 TYR 202 HB2 0.02 -0.00 0.11 -0.04 3.06 3.14 1pn0B1 TYR 202 HB3 0.01 -0.06 0.20 -0.04 2.98 3.08 1pn0B1 TYR 202 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 1pn0B1 TYR 202 HE2 0.01 0.07 -0.10 -0.04 6.85 6.79 1pn0B1 ARG 203 H -0.36 0.35 0.11 -0.55 8.46 8.01 1pn0B1 ARG 203 HA -0.31 -0.04 0.67 -0.75 4.34 3.91 1pn0B1 ARG 203 HB2 -0.07 0.03 -0.37 -0.04 1.90 1.44 1pn0B1 ARG 203 HB3 -0.09 0.05 0.03 -0.04 1.80 1.75 1pn0B1 ARG 203 HG2 -0.08 0.15 -0.18 -0.04 1.67 1.52 1pn0B1 ARG 203 HG3 -0.07 -0.07 0.03 -0.04 1.67 1.52 1pn0B1 ARG 203 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 1pn0B1 ARG 203 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.09 1pn0B1 LEU 204 H -0.35 0.01 0.09 -0.55 8.37 7.58 1pn0B1 LEU 204 HA -0.11 0.22 0.54 -0.75 4.35 4.24 1pn0B1 LEU 204 HB2 -0.07 0.01 -0.02 -0.04 1.64 1.51 1pn0B1 LEU 204 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 1pn0B1 LEU 204 HG -0.30 -0.08 -0.02 -0.04 1.64 1.20 1pn0B1 LEU 204 HD13 0.13 -0.00 -0.24 -0.04 0.93 0.77 1pn0B1 LEU 204 HD23 0.09 0.07 -0.17 -0.04 0.89 0.84 1pn0B1 PRO 205 HA -0.01 0.08 0.38 -0.51 4.44 4.38 1pn0B1 PRO 205 HB2 0.06 0.03 -0.07 -0.04 2.28 2.25 1pn0B1 PRO 205 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 1pn0B1 PRO 205 HG2 0.19 0.00 -0.02 -0.04 2.03 2.16 1pn0B1 PRO 205 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 1pn0B1 PRO 205 HD2 0.23 0.04 0.04 -0.04 3.68 3.94 1pn0B1 PRO 205 HD3 0.06 0.14 0.11 -0.04 3.65 3.91 1pn0B1 GLU 206 H -0.01 0.11 0.13 -0.55 8.60 8.28 1pn0B1 GLU 206 HA -0.03 0.01 0.39 -0.75 4.29 3.91 1pn0B1 GLU 206 HB2 -0.01 0.01 0.13 -0.04 2.09 2.17 1pn0B1 GLU 206 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.92 1pn0B1 GLU 206 HG2 -0.01 0.02 0.10 -0.04 2.34 2.40 1pn0B1 GLU 206 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1pn0B1 GLY 207 H -0.04 0.11 0.16 -0.55 8.43 8.12 1pn0B1 GLY 207 HA2 -0.04 -0.04 0.33 -0.51 4.01 3.75 1pn0B1 GLY 207 HA3 -0.05 0.07 0.35 -0.51 4.01 3.87 1pn0B1 LYS 208 H -0.09 0.58 -0.47 -0.55 8.42 7.89 1pn0B1 LYS 208 HA -0.26 0.07 0.65 -0.75 4.32 4.02 1pn0B1 LYS 208 HB2 -0.16 0.10 -0.09 -0.04 1.87 1.68 1pn0B1 LYS 208 HB3 -0.84 -0.07 -0.06 -0.04 1.79 0.77 1pn0B1 LYS 208 HG2 -0.14 0.16 -0.26 -0.04 1.46 1.18 1pn0B1 LYS 208 HG3 -0.12 -0.05 -0.14 -0.04 1.46 1.11 1pn0B1 LYS 208 HD2 -0.81 -0.06 -0.13 -0.04 1.69 0.65 1pn0B1 LYS 208 HD3 -0.39 0.02 -0.11 -0.04 1.68 1.16 1pn0B1 LYS 208 HE2 -0.09 0.08 -0.16 -0.04 2.99 2.79 1pn0B1 LYS 208 HE3 -0.03 -0.02 -0.13 -0.04 2.99 2.76 1pn0B1 GLU 209 H -0.26 0.18 0.13 -0.55 8.60 8.10 1pn0B1 GLU 209 HA -0.03 0.16 0.87 -0.75 4.29 4.53 1pn0B1 GLU 209 HB2 -0.03 0.02 0.02 -0.04 2.09 2.06 1pn0B1 GLU 209 HB3 -0.06 0.05 -0.14 -0.04 1.99 1.80 1pn0B1 GLU 209 HG2 -0.13 -0.04 0.06 -0.04 2.34 2.19 1pn0B1 GLU 209 HG3 -0.08 0.02 -0.13 -0.04 2.34 2.11 1pn0B1 ALA 210 H 0.06 0.10 0.08 -0.55 8.40 8.09 1pn0B1 ALA 210 HA 0.11 0.11 0.13 -0.75 4.34 3.94 1pn0B1 ALA 210 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 1pn0B1 GLY 211 H 0.07 0.84 0.32 -0.55 8.43 9.11 1pn0B1 GLY 211 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 1pn0B1 GLY 211 HA3 -0.02 0.13 0.79 -0.51 4.01 4.40 1pn0B1 GLU 212 H -0.01 0.42 -0.09 -0.55 8.60 8.37 1pn0B1 GLU 212 HA -0.14 0.14 0.55 -0.75 4.29 4.09 1pn0B1 GLU 212 HB2 -0.18 -0.02 0.11 -0.04 2.09 1.96 1pn0B1 GLU 212 HB3 -0.24 -0.04 0.13 -0.04 1.99 1.80 1pn0B1 GLU 212 HG2 -0.08 -0.07 -0.39 -0.04 2.34 1.76 1pn0B1 GLU 212 HG3 -0.12 0.14 -0.14 -0.04 2.34 2.18 1pn0B1 ILE 213 H -0.17 0.65 0.38 -0.55 8.25 8.55 1pn0B1 ILE 213 HA 0.04 0.28 1.02 -0.75 4.18 4.77 1pn0B1 ILE 213 HB -0.18 -0.01 0.19 -0.04 1.89 1.85 1pn0B1 ILE 213 HG12 -0.17 0.14 -0.12 -0.04 1.49 1.31 1pn0B1 ILE 213 HG13 -0.05 -0.05 -0.04 -0.04 1.21 1.03 1pn0B1 ILE 213 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.84 1pn0B1 ILE 213 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1pn0B1 GLU 214 H 0.08 0.65 0.28 -0.55 8.60 9.06 1pn0B1 GLU 214 HA 0.06 0.22 0.95 -0.75 4.29 4.78 1pn0B1 GLU 214 HB2 0.25 -0.01 -0.17 -0.04 2.09 2.13 1pn0B1 GLU 214 HB3 0.11 -0.06 -0.00 -0.04 1.99 2.00 1pn0B1 GLU 214 HG2 0.00 0.03 -0.60 -0.04 2.34 1.72 1pn0B1 GLU 214 HG3 0.04 -0.04 -0.36 -0.04 2.34 1.95 1pn0B1 THR 215 H -0.01 0.73 0.41 -0.55 8.28 8.86 1pn0B1 THR 215 HA -0.11 0.14 0.87 -0.75 4.39 4.53 1pn0B1 THR 215 HB -0.12 -0.02 0.33 -0.04 4.32 4.47 1pn0B1 THR 215 HG23 -0.34 -0.01 -0.13 -0.04 1.22 0.70 1pn0B1 VAL 216 H -0.17 0.89 0.35 -0.55 8.24 8.77 1pn0B1 VAL 216 HA -0.22 0.23 1.00 -0.75 4.13 4.39 1pn0B1 VAL 216 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 1pn0B1 VAL 216 HG13 -0.02 0.00 -0.34 -0.04 0.97 0.58 1pn0B1 VAL 216 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.59 1pn0B1 HIS 217 H -0.42 0.71 0.38 -0.55 8.41 8.53 1pn0B1 HIS 217 HA -0.08 0.10 0.79 -0.75 4.63 4.69 1pn0B1 HIS 217 HB2 -0.98 -0.03 0.26 -0.04 3.26 2.47 1pn0B1 HIS 217 HB3 -0.20 0.04 0.06 -0.04 3.20 3.06 1pn0B1 HIS 217 HD2 -1.16 0.08 0.00 -0.04 6.97 5.84 1pn0B1 HIS 217 HE1 -0.09 -0.04 -0.07 -0.04 7.75 7.51 1pn0B1 CYS 218 H 0.14 0.68 0.31 -0.55 8.50 9.09 1pn0B1 CYS 218 HA 0.27 0.37 1.04 -0.75 4.58 5.50 1pn0B1 CYS 218 HB2 0.07 -0.02 -0.07 -0.04 2.97 2.91 1pn0B1 CYS 218 HB3 0.11 0.09 -0.15 -0.04 2.97 2.97 1pn0B1 LYS 219 H 0.15 0.42 0.40 -0.55 8.42 8.83 1pn0B1 LYS 219 HA -0.23 0.07 0.86 -0.75 4.32 4.27 1pn0B1 LYS 219 HB2 0.08 0.14 0.36 -0.04 1.87 2.40 1pn0B1 LYS 219 HB3 -0.29 0.00 0.19 -0.04 1.79 1.65 1pn0B1 LYS 219 HG2 -0.68 0.18 0.13 -0.04 1.46 1.04 1pn0B1 LYS 219 HG3 -0.24 -0.03 0.16 -0.04 1.46 1.31 1pn0B1 LYS 219 HD2 -0.06 -0.10 0.10 -0.04 1.69 1.58 1pn0B1 LYS 219 HD3 -0.13 0.05 0.10 -0.04 1.68 1.66 1pn0B1 LYS 219 HE2 -0.62 0.15 -0.17 -0.04 2.99 2.31 1pn0B1 LYS 219 HE3 -0.64 -0.12 -0.06 -0.04 2.99 2.12 1pn0B1 TYR 220 H 0.14 0.30 0.18 -0.55 8.29 8.36 1pn0B1 TYR 220 HA 0.06 0.32 0.93 -0.75 4.56 5.11 1pn0B1 TYR 220 HB2 0.05 0.01 0.12 -0.04 3.06 3.21 1pn0B1 TYR 220 HB3 0.13 -0.09 -0.00 -0.04 2.98 2.98 1pn0B1 TYR 220 HD2 0.14 0.01 0.01 -0.04 7.15 7.26 1pn0B1 TYR 220 HE2 0.05 0.14 0.09 -0.04 6.85 7.09 1pn0B1 VAL 221 H 0.20 0.67 0.39 -0.55 8.24 8.95 1pn0B1 VAL 221 HA 0.12 0.24 0.96 -0.75 4.13 4.70 1pn0B1 VAL 221 HB 0.07 -0.06 0.10 -0.04 2.12 2.19 1pn0B1 VAL 221 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 1pn0B1 VAL 221 HG23 0.07 0.00 -0.23 -0.04 0.95 0.75 1pn0B1 ILE 222 H 0.09 0.66 0.30 -0.55 8.25 8.75 1pn0B1 ILE 222 HA 0.17 0.21 1.00 -0.75 4.18 4.81 1pn0B1 ILE 222 HB 0.03 -0.06 0.08 -0.04 1.89 1.90 1pn0B1 ILE 222 HG12 0.05 0.06 -0.22 -0.04 1.49 1.33 1pn0B1 ILE 222 HG13 0.07 0.00 -0.33 -0.04 1.21 0.91 1pn0B1 ILE 222 HG23 -0.00 -0.02 -0.30 -0.04 0.93 0.57 1pn0B1 ILE 222 HD13 -0.11 0.01 -0.16 -0.04 0.88 0.58 1pn0B1 GLY 223 H 0.10 0.97 0.28 -0.55 8.43 9.23 1pn0B1 GLY 223 HA2 0.07 0.07 0.78 -0.51 4.01 4.43 1pn0B1 GLY 223 HA3 0.07 -0.02 0.45 -0.51 4.01 4.00 1pn0B1 CYS 224 H 0.04 0.76 0.31 -0.55 8.50 9.07 1pn0B1 CYS 224 HA 0.01 0.16 0.82 -0.75 4.58 4.81 1pn0B1 CYS 224 HB2 0.02 0.28 -0.01 -0.04 2.97 3.21 1pn0B1 CYS 224 HB3 0.02 -0.32 0.09 -0.04 2.97 2.72 1pn0B1 ASP 225 H 0.04 0.10 -0.18 -0.55 8.40 7.82 1pn0B1 ASP 225 HA 0.03 0.19 0.85 -0.75 4.63 4.95 1pn0B1 ASP 225 HB2 0.08 0.02 0.20 -0.04 2.71 2.96 1pn0B1 ASP 225 HB3 0.06 0.14 -0.05 -0.04 2.70 2.80 1pn0B1 GLY 226 H 0.00 0.03 -0.26 -0.55 8.43 7.66 1pn0B1 GLY 226 HA2 -0.02 -0.06 0.28 -0.51 4.01 3.71 1pn0B1 GLY 226 HA3 0.02 0.18 0.34 -0.51 4.01 4.03 1pn0B1 GLY 227 H -0.07 0.13 0.09 -0.55 8.43 8.04 1pn0B1 GLY 227 HA2 -0.13 0.32 0.07 -0.51 4.01 3.77 1pn0B1 GLY 227 HA3 -0.25 0.04 0.26 -0.51 4.01 3.55 1pn0B1 HIS 228 H -0.02 0.02 -0.36 -0.55 8.41 7.50 1pn0B1 HIS 228 HA 0.03 0.27 0.71 -0.75 4.63 4.88 1pn0B1 HIS 228 HB2 0.05 -0.03 0.02 -0.04 3.26 3.26 1pn0B1 HIS 228 HB3 0.05 0.06 0.10 -0.04 3.20 3.37 1pn0B1 HIS 228 HD2 0.04 -0.04 -0.03 -0.04 6.97 6.90 1pn0B1 HIS 228 HE1 0.02 0.04 -0.08 -0.04 7.75 7.69 1pn0B1 SER 229 H 0.02 0.45 -0.55 -0.55 8.46 7.84 1pn0B1 SER 229 HA 0.11 -0.05 0.20 -0.75 4.49 4.00 1pn0B1 SER 229 HB2 0.01 0.16 0.02 -0.04 3.95 4.10 1pn0B1 SER 229 HB3 0.01 0.18 0.06 -0.04 3.93 4.14 1pn0B1 TRP 230 H 0.29 0.13 0.13 -0.55 7.97 7.98 1pn0B1 TRP 230 HA -0.00 0.18 0.52 -0.75 4.62 4.56 1pn0B1 TRP 230 HB2 0.00 0.08 0.12 -0.04 3.23 3.39 1pn0B1 TRP 230 HB3 -0.01 -0.10 0.11 -0.04 3.23 3.19 1pn0B1 TRP 230 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 1pn0B1 TRP 230 HE1 -0.01 0.06 -0.07 -0.04 10.20 10.14 1pn0B1 TRP 230 HE3 -0.03 -0.12 -0.32 -0.04 7.59 7.08 1pn0B1 TRP 230 HZ2 -0.02 0.15 -0.53 -0.04 7.44 6.99 1pn0B1 TRP 230 HZ3 -0.04 -0.01 -0.19 -0.04 7.13 6.86 1pn0B1 TRP 230 HH2 -0.03 -0.06 -0.52 -0.04 7.19 6.53 1pn0B1 VAL 231 H 0.27 -0.01 -0.10 -0.55 8.24 7.85 1pn0B1 VAL 231 HA -0.07 0.15 0.35 -0.75 4.13 3.80 1pn0B1 VAL 231 HB 0.08 -0.12 0.09 -0.04 2.12 2.13 1pn0B1 VAL 231 HG13 0.00 0.04 -0.19 -0.04 0.97 0.78 1pn0B1 VAL 231 HG23 0.29 0.01 0.01 -0.04 0.95 1.22 1pn0B1 ARG 232 H -0.02 -0.00 -0.24 -0.55 8.46 7.65 1pn0B1 ARG 232 HA -0.16 0.03 0.30 -0.75 4.34 3.75 1pn0B1 ARG 232 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.87 1pn0B1 ARG 232 HB3 -0.02 0.09 0.03 -0.04 1.80 1.87 1pn0B1 ARG 232 HG2 0.02 0.03 -0.31 -0.04 1.67 1.36 1pn0B1 ARG 232 HG3 0.13 -0.09 -0.02 -0.04 1.67 1.65 1pn0B1 ARG 232 HD2 0.07 -0.02 -0.12 -0.04 3.22 3.11 1pn0B1 ARG 232 HD3 0.02 0.38 0.04 -0.04 3.22 3.62 1pn0B1 ARG 233 H -0.13 0.52 -0.27 -0.55 8.46 8.02 1pn0B1 ARG 233 HA -0.11 0.03 0.31 -0.75 4.34 3.82 1pn0B1 ARG 233 HB2 -0.19 0.04 0.11 -0.04 1.90 1.82 1pn0B1 ARG 233 HB3 -0.14 -0.03 -0.00 -0.04 1.80 1.59 1pn0B1 ARG 233 HG2 -0.02 -0.05 -0.05 -0.04 1.67 1.51 1pn0B1 ARG 233 HG3 -0.01 0.15 -0.05 -0.04 1.67 1.71 1pn0B1 ARG 233 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 1pn0B1 ARG 233 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.11 1pn0B1 THR 234 H -0.52 0.48 -0.29 -0.55 8.28 7.40 1pn0B1 THR 234 HA -0.45 0.05 0.43 -0.75 4.39 3.66 1pn0B1 THR 234 HB -0.77 0.03 0.11 -0.04 4.32 3.65 1pn0B1 THR 234 HG23 -0.49 -0.03 -0.02 -0.04 1.22 0.64 1pn0B1 LEU 235 H -0.41 0.44 -0.24 -0.55 8.37 7.62 1pn0B1 LEU 235 HA -0.37 0.02 0.42 -0.75 4.35 3.67 1pn0B1 LEU 235 HB2 -0.88 0.09 0.07 -0.04 1.64 0.89 1pn0B1 LEU 235 HB3 -1.53 -0.08 -0.03 -0.04 1.64 -0.04 1pn0B1 LEU 235 HG -0.35 0.18 -0.07 -0.04 1.64 1.36 1pn0B1 LEU 235 HD13 -0.29 -0.04 -0.26 -0.04 0.93 0.30 1pn0B1 LEU 235 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.51 1pn0B1 GLY 236 H -0.26 0.28 -0.52 -0.55 8.43 7.38 1pn0B1 GLY 236 HA2 -0.07 0.07 0.23 -0.51 4.01 3.72 1pn0B1 GLY 236 HA3 -0.06 0.05 0.47 -0.51 4.01 3.96 1pn0B1 PHE 237 H -0.10 0.34 -0.13 -0.55 8.34 7.89 1pn0B1 PHE 237 HA -0.00 0.06 0.69 -0.75 4.62 4.61 1pn0B1 PHE 237 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1pn0B1 PHE 237 HB3 0.03 -0.04 -0.02 -0.04 3.06 2.99 1pn0B1 PHE 237 HD2 0.01 0.07 -0.29 -0.04 7.28 7.03 1pn0B1 PHE 237 HE2 0.01 -0.03 -0.27 -0.04 7.38 7.05 1pn0B1 PHE 237 HZ -0.01 -0.01 -0.25 -0.04 7.32 7.00 1pn0B1 GLU 238 H 0.12 0.12 0.16 -0.55 8.60 8.45 1pn0B1 GLU 238 HA 0.06 0.08 0.29 -0.75 4.29 3.96 1pn0B1 GLU 238 HB2 0.05 0.06 0.05 -0.04 2.09 2.21 1pn0B1 GLU 238 HB3 0.05 -0.06 0.09 -0.04 1.99 2.02 1pn0B1 GLU 238 HG2 0.04 0.04 -0.45 -0.04 2.34 1.93 1pn0B1 GLU 238 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1pn0B1 MET 239 H 0.05 0.16 0.08 -0.55 8.47 8.21 1pn0B1 MET 239 HA 0.06 0.11 0.39 -0.75 4.52 4.33 1pn0B1 MET 239 HB2 0.04 -0.02 0.11 -0.04 2.15 2.24 1pn0B1 MET 239 HB3 0.05 -0.04 -0.16 -0.04 2.03 1.84 1pn0B1 MET 239 HG2 0.04 0.04 -0.10 -0.04 2.63 2.57 1pn0B1 MET 239 HG3 0.02 0.02 -0.10 -0.04 2.56 2.45 1pn0B1 MET 239 HE3 -0.01 -0.01 -0.31 -0.04 2.10 1.73 1pn0B1 ILE 240 H 0.05 0.62 0.24 -0.55 8.25 8.61 1pn0B1 ILE 240 HA 0.04 0.06 0.60 -0.75 4.18 4.12 1pn0B1 ILE 240 HB 0.04 0.05 0.16 -0.04 1.89 2.10 1pn0B1 ILE 240 HG12 0.04 0.07 -0.01 -0.04 1.49 1.55 1pn0B1 ILE 240 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 1pn0B1 ILE 240 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.85 1pn0B1 ILE 240 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1pn0B1 GLY 241 H 0.04 0.13 0.21 -0.55 8.43 8.26 1pn0B1 GLY 241 HA2 0.06 -0.08 0.36 -0.51 4.01 3.84 1pn0B1 GLY 241 HA3 0.07 0.32 0.82 -0.51 4.01 4.70 1pn0B1 GLU 242 H 0.09 0.08 0.22 -0.55 8.60 8.44 1pn0B1 GLU 242 HA 0.04 0.23 0.97 -0.75 4.29 4.78 1pn0B1 GLU 242 HB2 0.05 -0.02 0.01 -0.04 2.09 2.09 1pn0B1 GLU 242 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 1pn0B1 GLU 242 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 1pn0B1 GLU 242 HG3 0.03 0.19 0.03 -0.04 2.34 2.55 1pn0B1 GLN 243 H 0.03 0.21 0.20 -0.55 8.47 8.36 1pn0B1 GLN 243 HA 0.05 0.07 1.03 -0.75 4.36 4.75 1pn0B1 GLN 243 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.07 1pn0B1 GLN 243 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1pn0B1 GLN 243 HG2 0.07 0.22 -0.09 -0.04 2.40 2.56 1pn0B1 GLN 243 HG3 0.08 -0.07 -0.18 -0.04 2.39 2.18 1pn0B1 GLN 243 HE21 0.02 -0.03 -0.11 -0.04 6.97 6.82 1pn0B1 GLN 243 HE22 0.05 -0.02 -0.20 -0.04 7.69 7.48 1pn0B1 THR 244 H 0.07 0.60 0.36 -0.55 8.28 8.76 1pn0B1 THR 244 HA -0.02 0.13 0.73 -0.75 4.39 4.47 1pn0B1 THR 244 HB -0.17 -0.12 0.24 -0.04 4.32 4.23 1pn0B1 THR 244 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 1pn0B1 ASP 245 H -0.20 0.11 0.18 -0.55 8.40 7.94 1pn0B1 ASP 245 HA 0.07 0.23 0.75 -0.75 4.63 4.94 1pn0B1 ASP 245 HB2 -0.17 -0.05 0.11 -0.04 2.71 2.57 1pn0B1 ASP 245 HB3 -0.04 0.06 0.17 -0.04 2.70 2.85 1pn0B1 TYR 246 H -0.04 -0.03 -0.10 -0.55 8.29 7.57 1pn0B1 TYR 246 HA 0.01 0.11 0.58 -0.75 4.56 4.51 1pn0B1 TYR 246 HB2 0.13 -0.11 0.12 -0.04 3.06 3.17 1pn0B1 TYR 246 HB3 0.25 0.07 -0.01 -0.04 2.98 3.26 1pn0B1 TYR 246 HD2 0.03 -0.01 0.05 -0.04 7.15 7.17 1pn0B1 TYR 246 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1pn0B1 ILE 247 H 0.01 0.27 0.23 -0.55 8.25 8.21 1pn0B1 ILE 247 HA -0.15 0.24 1.06 -0.75 4.18 4.58 1pn0B1 ILE 247 HB -0.26 0.00 -0.04 -0.04 1.89 1.55 1pn0B1 ILE 247 HG12 -0.65 -0.02 -0.21 -0.04 1.49 0.56 1pn0B1 ILE 247 HG13 -0.08 0.13 -0.38 -0.04 1.21 0.84 1pn0B1 ILE 247 HG23 -0.44 -0.01 -0.15 -0.04 0.93 0.29 1pn0B1 ILE 247 HD13 0.10 0.01 -0.09 -0.04 0.88 0.86 1pn0B1 TRP 248 H -0.36 0.65 0.35 -0.55 7.97 8.07 1pn0B1 TRP 248 HA -0.37 0.19 1.07 -0.75 4.62 4.75 1pn0B1 TRP 248 HB2 -1.46 -0.07 -0.04 -0.04 3.23 1.62 1pn0B1 TRP 248 HB3 -0.35 0.07 -0.08 -0.04 3.23 2.83 1pn0B1 TRP 248 HD1 -0.23 -0.10 -0.57 -0.04 7.22 6.27 1pn0B1 TRP 248 HE1 -0.25 0.01 -0.11 -0.04 10.20 9.82 1pn0B1 TRP 248 HE3 -0.01 -0.07 -0.43 -0.04 7.59 7.04 1pn0B1 TRP 248 HZ2 -0.27 0.09 -0.29 -0.04 7.44 6.92 1pn0B1 TRP 248 HZ3 -0.18 0.00 -0.27 -0.04 7.13 6.64 1pn0B1 TRP 248 HH2 -0.35 0.07 -0.26 -0.04 7.19 6.61 1pn0B1 GLY 249 H -0.08 0.85 0.40 -0.55 8.43 9.06 1pn0B1 GLY 249 HA2 -0.06 0.17 1.11 -0.51 4.01 4.72 1pn0B1 GLY 249 HA3 -0.04 -0.01 0.43 -0.51 4.01 3.89 1pn0B1 VAL 250 H 0.01 0.59 0.42 -0.55 8.24 8.71 1pn0B1 VAL 250 HA 0.06 0.44 1.15 -0.75 4.13 5.02 1pn0B1 VAL 250 HB -0.15 -0.17 0.02 -0.04 2.12 1.79 1pn0B1 VAL 250 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.66 1pn0B1 VAL 250 HG23 0.32 0.00 -0.30 -0.04 0.95 0.93 1pn0B1 LEU 251 H 0.14 0.60 0.34 -0.55 8.37 8.90 1pn0B1 LEU 251 HA 0.13 0.22 1.08 -0.75 4.35 5.02 1pn0B1 LEU 251 HB2 0.33 -0.00 0.15 -0.04 1.64 2.08 1pn0B1 LEU 251 HB3 0.19 0.02 -0.02 -0.04 1.64 1.79 1pn0B1 LEU 251 HG 0.13 -0.04 -0.27 -0.04 1.64 1.42 1pn0B1 LEU 251 HD13 0.13 0.00 -0.16 -0.04 0.93 0.86 1pn0B1 LEU 251 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1pn0B1 ASP 252 H 0.16 0.61 0.28 -0.55 8.40 8.90 1pn0B1 ASP 252 HA 0.15 0.24 0.99 -0.75 4.63 5.25 1pn0B1 ASP 252 HB2 0.19 -0.09 0.19 -0.04 2.71 2.96 1pn0B1 ASP 252 HB3 0.09 0.04 -0.00 -0.04 2.70 2.79 1pn0B1 ALA 253 H 0.21 0.75 0.32 -0.55 8.40 9.14 1pn0B1 ALA 253 HA 0.10 0.16 1.11 -0.75 4.34 4.96 1pn0B1 ALA 253 HB3 0.18 -0.01 -0.14 -0.04 1.41 1.40 1pn0B1 VAL 254 H 0.06 0.38 0.30 -0.55 8.24 8.43 1pn0B1 VAL 254 HA 0.09 0.39 0.98 -0.75 4.13 4.84 1pn0B1 VAL 254 HB 0.03 -0.17 0.19 -0.04 2.12 2.13 1pn0B1 VAL 254 HG13 0.03 0.07 -0.03 -0.04 0.97 1.00 1pn0B1 VAL 254 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1pn0B1 PRO 255 HA -0.13 0.12 0.64 -0.51 4.44 4.56 1pn0B1 PRO 255 HB2 0.09 -0.02 -0.06 -0.04 2.28 2.25 1pn0B1 PRO 255 HB3 0.36 0.01 -0.01 -0.04 2.02 2.34 1pn0B1 PRO 255 HG2 0.14 -0.00 -0.01 -0.04 2.03 2.12 1pn0B1 PRO 255 HG3 0.33 0.09 0.01 -0.04 2.03 2.42 1pn0B1 PRO 255 HD2 0.10 0.18 0.26 -0.04 3.68 4.18 1pn0B1 PRO 255 HD3 0.20 0.28 0.31 -0.04 3.65 4.39 1pn0B1 ALA 256 H -0.26 0.76 0.25 -0.55 8.40 8.60 1pn0B1 ALA 256 HA -0.04 0.14 0.65 -0.75 4.34 4.33 1pn0B1 ALA 256 HB3 -0.10 -0.02 -0.01 -0.04 1.41 1.24 1pn0B1 SER 257 H -0.01 0.36 0.04 -0.55 8.46 8.30 1pn0B1 SER 257 HA -0.05 0.07 0.60 -0.75 4.49 4.36 1pn0B1 SER 257 HB2 -0.10 -0.00 -0.16 -0.04 3.95 3.64 1pn0B1 SER 257 HB3 0.02 0.02 -0.08 -0.04 3.93 3.85 1pn0B1 ASN 258 H 0.06 0.14 0.13 -0.55 8.53 8.31 1pn0B1 ASN 258 HA 0.06 0.25 0.82 -0.75 4.76 5.13 1pn0B1 ASN 258 HB2 0.10 0.04 0.16 -0.04 2.88 3.14 1pn0B1 ASN 258 HB3 0.06 -0.00 0.04 -0.04 2.79 2.85 1pn0B1 ASN 258 HD21 0.07 0.07 0.05 -0.04 7.03 7.18 1pn0B1 ASN 258 HD22 0.07 0.03 0.03 -0.04 7.74 7.83 1pn0B1 PHE 259 H 0.12 0.06 -0.24 -0.55 8.34 7.72 1pn0B1 PHE 259 HA -0.51 0.12 0.49 -0.75 4.62 3.96 1pn0B1 PHE 259 HB2 -0.27 0.10 0.05 -0.04 3.15 2.98 1pn0B1 PHE 259 HB3 -0.13 -0.04 0.00 -0.04 3.06 2.86 1pn0B1 PHE 259 HD2 -0.31 0.01 -0.21 -0.04 7.28 6.73 1pn0B1 PHE 259 HE2 -0.38 0.09 -0.19 -0.04 7.38 6.86 1pn0B1 PHE 259 HZ -1.59 0.02 -0.17 -0.04 7.32 5.55 1pn0B1 PRO 260 HA -0.12 0.11 0.29 -0.51 4.44 4.21 1pn0B1 PRO 260 HB2 -0.24 -0.01 0.03 -0.04 2.28 2.02 1pn0B1 PRO 260 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 1pn0B1 PRO 260 HG2 -0.17 0.02 0.10 -0.04 2.03 1.93 1pn0B1 PRO 260 HG3 -0.09 0.10 0.13 -0.04 2.03 2.14 1pn0B1 PRO 260 HD2 -1.39 0.06 0.17 -0.04 3.68 2.47 1pn0B1 PRO 260 HD3 -0.98 0.18 0.31 -0.04 3.65 3.12 1pn0B1 ASP 261 H -0.94 0.12 -0.29 -0.55 8.40 6.75 1pn0B1 ASP 261 HA -0.01 0.20 0.77 -0.75 4.63 4.85 1pn0B1 ASP 261 HB2 -0.06 0.01 -0.00 -0.04 2.71 2.62 1pn0B1 ASP 261 HB3 0.14 0.05 0.12 -0.04 2.70 2.97 1pn0B1 ILE 262 H 0.11 0.44 -0.48 -0.55 8.25 7.76 1pn0B1 ILE 262 HA 0.42 0.05 0.25 -0.75 4.18 4.15 1pn0B1 ILE 262 HB 0.25 0.09 0.00 -0.04 1.89 2.19 1pn0B1 ILE 262 HG12 0.20 -0.03 -0.08 -0.04 1.49 1.54 1pn0B1 ILE 262 HG13 0.30 0.03 -0.01 -0.04 1.21 1.49 1pn0B1 ILE 262 HG23 0.11 0.02 -0.15 -0.04 0.93 0.87 1pn0B1 ILE 262 HD13 0.34 -0.02 -0.05 -0.04 0.88 1.11 1pn0B1 ARG 263 H 0.10 0.05 -0.40 -0.55 8.46 7.66 1pn0B1 ARG 263 HA 0.08 0.17 0.76 -0.75 4.34 4.60 1pn0B1 ARG 263 HB2 0.06 -0.01 -0.02 -0.04 1.90 1.88 1pn0B1 ARG 263 HB3 0.05 0.01 0.11 -0.04 1.80 1.93 1pn0B1 ARG 263 HG2 0.07 -0.06 -0.16 -0.04 1.67 1.49 1pn0B1 ARG 263 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.63 1pn0B1 ARG 263 HD2 0.07 0.07 -0.10 -0.04 3.22 3.21 1pn0B1 ARG 263 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 1pn0B1 SER 264 H 0.12 0.40 -0.30 -0.55 8.46 8.15 1pn0B1 SER 264 HA 0.07 0.19 0.95 -0.75 4.49 4.94 1pn0B1 SER 264 HB2 0.07 -0.12 0.05 -0.04 3.95 3.91 1pn0B1 SER 264 HB3 0.13 0.03 0.07 -0.04 3.93 4.13 1pn0B1 ARG 265 H 0.08 0.23 0.31 -0.55 8.46 8.53 1pn0B1 ARG 265 HA 0.13 0.30 0.79 -0.75 4.34 4.81 1pn0B1 ARG 265 HB2 0.10 -0.12 0.18 -0.04 1.90 2.02 1pn0B1 ARG 265 HB3 0.08 0.11 0.20 -0.04 1.80 2.15 1pn0B1 ARG 265 HG2 0.20 -0.09 -0.10 -0.04 1.67 1.63 1pn0B1 ARG 265 HG3 0.21 0.25 0.21 -0.04 1.67 2.30 1pn0B1 ARG 265 HD2 0.16 -0.06 -0.01 -0.04 3.22 3.27 1pn0B1 ARG 265 HD3 0.14 -0.05 -0.08 -0.04 3.22 3.19 1pn0B1 CYS 266 H 0.21 0.42 0.40 -0.55 8.50 8.99 1pn0B1 CYS 266 HA 0.24 0.17 0.88 -0.75 4.58 5.11 1pn0B1 CYS 266 HB2 0.22 -0.14 -0.03 -0.04 2.97 2.98 1pn0B1 CYS 266 HB3 0.29 0.04 -0.08 -0.04 2.97 3.18 1pn0B1 ALA 267 H 0.33 0.59 0.37 -0.55 8.40 9.14 1pn0B1 ALA 267 HA 0.51 0.26 1.02 -0.75 4.34 5.37 1pn0B1 ALA 267 HB3 0.47 -0.01 0.10 -0.04 1.41 1.92 1pn0B1 ILE 268 H 0.19 0.74 0.34 -0.55 8.25 8.97 1pn0B1 ILE 268 HA 0.20 0.26 1.06 -0.75 4.18 4.94 1pn0B1 ILE 268 HB -0.18 -0.11 0.14 -0.04 1.89 1.70 1pn0B1 ILE 268 HG12 -0.05 0.00 -0.16 -0.04 1.49 1.25 1pn0B1 ILE 268 HG13 0.02 -0.10 -0.51 -0.04 1.21 0.58 1pn0B1 ILE 268 HG23 -0.08 0.01 -0.27 -0.04 0.93 0.54 1pn0B1 ILE 268 HD13 -0.73 0.00 -0.18 -0.04 0.88 -0.07 1pn0B1 HIS 269 H 0.21 0.58 0.26 -0.55 8.41 8.92 1pn0B1 HIS 269 HA -0.07 0.14 0.93 -0.75 4.63 4.88 1pn0B1 HIS 269 HB2 -0.05 -0.05 0.29 -0.04 3.26 3.41 1pn0B1 HIS 269 HB3 -0.08 0.08 0.08 -0.04 3.20 3.24 1pn0B1 HIS 269 HD2 -0.18 0.25 -0.00 -0.04 6.97 6.99 1pn0B1 HIS 269 HE1 -2.51 -0.12 -0.11 -0.04 7.75 4.97 1pn0B1 SER 270 H -0.07 0.47 0.14 -0.55 8.46 8.45 1pn0B1 SER 270 HA 0.05 0.16 0.75 -0.75 4.49 4.69 1pn0B1 SER 270 HB2 -0.01 -0.00 0.21 -0.04 3.95 4.10 1pn0B1 SER 270 HB3 -0.08 0.15 0.13 -0.04 3.93 4.09 1pn0B1 ALA 271 H 0.05 0.22 0.18 -0.55 8.40 8.30 1pn0B1 ALA 271 HA 0.03 0.14 0.37 -0.75 4.34 4.12 1pn0B1 ALA 271 HB3 0.04 -0.00 0.14 -0.04 1.41 1.54 1pn0B1 GLU 272 H -0.01 -0.01 0.02 -0.55 8.60 8.05 1pn0B1 GLU 272 HA -0.02 0.26 0.91 -0.75 4.29 4.69 1pn0B1 GLU 272 HB2 -0.02 -0.00 -0.04 -0.04 2.09 1.99 1pn0B1 GLU 272 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.06 1pn0B1 GLU 272 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1pn0B1 GLU 272 HG3 -0.00 0.23 -0.29 -0.04 2.34 2.24 1pn0B1 SER 273 H -0.05 0.03 -0.03 -0.55 8.46 7.86 1pn0B1 SER 273 HA -0.08 0.21 0.78 -0.75 4.49 4.64 1pn0B1 SER 273 HB2 -0.09 0.07 -0.06 -0.04 3.95 3.84 1pn0B1 SER 273 HB3 -0.10 0.02 0.08 -0.04 3.93 3.89 1pn0B1 GLY 274 H -0.11 0.06 -0.21 -0.55 8.43 7.62 1pn0B1 GLY 274 HA2 -0.23 0.08 0.25 -0.51 4.01 3.60 1pn0B1 GLY 274 HA3 -0.32 0.21 0.76 -0.51 4.01 4.15 1pn0B1 SER 275 H -0.55 0.09 0.24 -0.55 8.46 7.69 1pn0B1 SER 275 HA -0.25 0.28 1.16 -0.75 4.49 4.92 1pn0B1 SER 275 HB2 -0.11 -0.09 0.14 -0.04 3.95 3.86 1pn0B1 SER 275 HB3 0.02 -0.03 0.16 -0.04 3.93 4.04 1pn0B1 ILE 276 H -0.08 0.57 0.44 -0.55 8.25 8.63 1pn0B1 ILE 276 HA 0.02 0.29 0.98 -0.75 4.18 4.71 1pn0B1 ILE 276 HB -0.35 -0.02 0.05 -0.04 1.89 1.53 1pn0B1 ILE 276 HG12 -0.21 0.02 0.09 -0.04 1.49 1.35 1pn0B1 ILE 276 HG13 -0.36 0.03 -0.28 -0.04 1.21 0.57 1pn0B1 ILE 276 HG23 -0.08 -0.01 -0.28 -0.04 0.93 0.52 1pn0B1 ILE 276 HD13 -0.77 -0.02 -0.09 -0.04 0.88 -0.05 1pn0B1 MET 277 H 0.34 0.50 0.33 -0.55 8.47 9.09 1pn0B1 MET 277 HA 0.33 0.40 1.03 -0.75 4.52 5.52 1pn0B1 MET 277 HB2 -0.22 -0.03 0.09 -0.04 2.15 1.96 1pn0B1 MET 277 HB3 0.07 -0.15 0.15 -0.04 2.03 2.06 1pn0B1 MET 277 HG2 0.24 -0.01 -0.24 -0.04 2.63 2.58 1pn0B1 MET 277 HG3 0.42 0.20 0.14 -0.04 2.56 3.28 1pn0B1 MET 277 HE3 -0.38 -0.04 -0.09 -0.04 2.10 1.54 1pn0B1 ILE 278 H 0.22 0.52 0.29 -0.55 8.25 8.73 1pn0B1 ILE 278 HA -0.01 0.18 0.99 -0.75 4.18 4.59 1pn0B1 ILE 278 HB 0.16 0.00 0.17 -0.04 1.89 2.19 1pn0B1 ILE 278 HG12 0.32 -0.02 -0.11 -0.04 1.49 1.64 1pn0B1 ILE 278 HG13 0.12 -0.07 -0.16 -0.04 1.21 1.06 1pn0B1 ILE 278 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.71 1pn0B1 ILE 278 HD13 0.26 0.01 -0.14 -0.04 0.88 0.97 1pn0B1 ILE 279 H -0.10 0.75 0.26 -0.55 8.25 8.61 1pn0B1 ILE 279 HA 0.10 0.16 0.83 -0.75 4.18 4.51 1pn0B1 ILE 279 HB 0.10 -0.05 0.13 -0.04 1.89 2.03 1pn0B1 ILE 279 HG12 0.30 0.01 -0.50 -0.04 1.49 1.26 1pn0B1 ILE 279 HG13 0.42 -0.10 -0.14 -0.04 1.21 1.35 1pn0B1 ILE 279 HG23 0.11 -0.03 -0.14 -0.04 0.93 0.83 1pn0B1 ILE 279 HD13 0.17 0.05 -0.05 -0.04 0.88 1.00 1pn0B1 PRO 280 HA -0.02 0.01 0.58 -0.51 4.44 4.50 1pn0B1 PRO 280 HB2 0.04 0.06 -0.05 -0.04 2.28 2.29 1pn0B1 PRO 280 HB3 0.04 0.04 -0.07 -0.04 2.02 1.99 1pn0B1 PRO 280 HG2 0.05 -0.10 0.00 -0.04 2.03 1.94 1pn0B1 PRO 280 HG3 0.06 0.07 -0.58 -0.04 2.03 1.55 1pn0B1 PRO 280 HD2 0.07 -0.02 0.09 -0.04 3.68 3.78 1pn0B1 PRO 280 HD3 0.07 0.35 -0.51 -0.04 3.65 3.52 1pn0B1 ARG 281 H 0.02 0.58 0.32 -0.55 8.46 8.82 1pn0B1 ARG 281 HA 0.03 0.16 0.81 -0.75 4.34 4.59 1pn0B1 ARG 281 HB2 0.03 0.03 -0.29 -0.04 1.90 1.63 1pn0B1 ARG 281 HB3 0.04 -0.17 0.06 -0.04 1.80 1.70 1pn0B1 ARG 281 HG2 0.02 0.17 -0.47 -0.04 1.67 1.35 1pn0B1 ARG 281 HG3 0.02 -0.09 -0.16 -0.04 1.67 1.41 1pn0B1 ARG 281 HD2 0.03 0.04 -0.21 -0.04 3.22 3.04 1pn0B1 ARG 281 HD3 0.04 -0.05 -0.17 -0.04 3.22 3.00 1pn0B1 GLU 282 H 0.04 0.00 0.12 -0.55 8.60 8.21 1pn0B1 GLU 282 HA 0.03 0.14 0.58 -0.75 4.29 4.28 1pn0B1 GLU 282 HB2 0.03 0.10 0.18 -0.04 2.09 2.36 1pn0B1 GLU 282 HB3 0.02 0.08 0.21 -0.04 1.99 2.26 1pn0B1 GLU 282 HG2 0.06 -0.00 -0.25 -0.04 2.34 2.10 1pn0B1 GLU 282 HG3 0.04 0.03 -0.00 -0.04 2.34 2.36 1pn0B1 ASN 283 H 0.03 0.19 0.18 -0.55 8.53 8.39 1pn0B1 ASN 283 HA 0.04 0.04 0.36 -0.75 4.76 4.45 1pn0B1 ASN 283 HB2 0.05 0.04 -0.27 -0.04 2.88 2.66 1pn0B1 ASN 283 HB3 0.05 0.02 0.17 -0.04 2.79 2.98 1pn0B1 ASN 283 HD21 0.04 0.03 0.00 -0.04 7.03 7.07 1pn0B1 ASN 283 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.68 1pn0B1 ASN 284 H 0.04 0.13 -0.13 -0.55 8.53 8.03 1pn0B1 ASN 284 HA 0.05 0.04 0.26 -0.75 4.76 4.36 1pn0B1 ASN 284 HB2 0.04 0.13 0.14 -0.04 2.88 3.15 1pn0B1 ASN 284 HB3 0.04 -0.01 0.18 -0.04 2.79 2.96 1pn0B1 ASN 284 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.89 1pn0B1 ASN 284 HD22 0.03 0.07 -0.14 -0.04 7.74 7.66 1pn0B1 LEU 285 H 0.05 0.41 -0.60 -0.55 8.37 7.69 1pn0B1 LEU 285 HA 0.08 0.13 0.47 -0.75 4.35 4.28 1pn0B1 LEU 285 HB2 0.06 0.15 -0.04 -0.04 1.64 1.77 1pn0B1 LEU 285 HB3 0.06 -0.11 -0.14 -0.04 1.64 1.40 1pn0B1 LEU 285 HG 0.06 0.13 -0.12 -0.04 1.64 1.66 1pn0B1 LEU 285 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.85 1pn0B1 LEU 285 HD23 0.07 -0.03 -0.31 -0.04 0.89 0.58 1pn0B1 VAL 286 H 0.10 0.69 0.39 -0.55 8.24 8.88 1pn0B1 VAL 286 HA -0.06 0.01 0.77 -0.75 4.13 4.09 1pn0B1 VAL 286 HB 0.04 -0.03 0.12 -0.04 2.12 2.22 1pn0B1 VAL 286 HG13 -0.64 0.01 -0.20 -0.04 0.97 0.10 1pn0B1 VAL 286 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 1pn0B1 ARG 287 H -0.13 0.75 0.28 -0.55 8.46 8.80 1pn0B1 ARG 287 HA 0.01 0.26 1.16 -0.75 4.34 5.01 1pn0B1 ARG 287 HB2 -0.00 -0.10 0.05 -0.04 1.90 1.81 1pn0B1 ARG 287 HB3 -0.03 0.10 0.17 -0.04 1.80 2.00 1pn0B1 ARG 287 HG2 -0.35 0.00 -0.39 -0.04 1.67 0.90 1pn0B1 ARG 287 HG3 -0.14 -0.01 -0.14 -0.04 1.67 1.34 1pn0B1 ARG 287 HD2 0.03 -0.00 -0.11 -0.04 3.22 3.10 1pn0B1 ARG 287 HD3 -0.55 -0.03 -0.15 -0.04 3.22 2.45 1pn0B1 PHE 288 H 0.19 0.60 0.37 -0.55 8.34 8.94 1pn0B1 PHE 288 HA 0.10 0.32 1.12 -0.75 4.62 5.40 1pn0B1 PHE 288 HB2 0.08 -0.11 0.15 -0.04 3.15 3.22 1pn0B1 PHE 288 HB3 -0.00 0.05 -0.08 -0.04 3.06 2.98 1pn0B1 PHE 288 HD2 0.14 0.04 -0.08 -0.04 7.28 7.34 1pn0B1 PHE 288 HE2 0.25 0.03 -0.09 -0.04 7.38 7.53 1pn0B1 PHE 288 HZ 0.27 0.01 -0.07 -0.04 7.32 7.49 1pn0B1 TYR 289 H 0.34 0.74 0.31 -0.55 8.29 9.14 1pn0B1 TYR 289 HA 0.29 0.18 0.96 -0.75 4.56 5.23 1pn0B1 TYR 289 HB2 0.15 -0.03 0.24 -0.04 3.06 3.38 1pn0B1 TYR 289 HB3 0.30 -0.01 -0.00 -0.04 2.98 3.23 1pn0B1 TYR 289 HD2 0.17 0.11 -0.08 -0.04 7.15 7.31 1pn0B1 TYR 289 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 1pn0B1 VAL 290 H 0.25 0.74 0.29 -0.55 8.24 8.96 1pn0B1 VAL 290 HA -0.15 0.24 1.07 -0.75 4.13 4.54 1pn0B1 VAL 290 HB -0.07 -0.14 0.07 -0.04 2.12 1.93 1pn0B1 VAL 290 HG13 -0.23 0.09 -0.15 -0.04 0.97 0.64 1pn0B1 VAL 290 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.61 1pn0B1 GLN 291 H -0.93 0.72 0.34 -0.55 8.47 8.06 1pn0B1 GLN 291 HA -1.56 -0.02 0.71 -0.75 4.36 2.74 1pn0B1 GLN 291 HB2 -2.44 -0.00 0.22 -0.04 2.15 -0.11 1pn0B1 GLN 291 HB3 -0.90 -0.04 0.29 -0.04 2.02 1.33 1pn0B1 GLN 291 HG2 -0.59 0.16 0.02 -0.04 2.40 1.95 1pn0B1 GLN 291 HG3 -1.16 -0.01 0.16 -0.04 2.39 1.34 1pn0B1 GLN 291 HE21 -0.35 0.50 0.21 -0.04 6.97 7.29 1pn0B1 GLN 291 HE22 -0.12 -0.11 0.11 -0.04 7.69 7.54 1pn0B1 LEU 292 H -0.57 0.69 0.47 -0.55 8.37 8.42 1pn0B1 LEU 292 HA -0.29 0.19 0.93 -0.75 4.35 4.42 1pn0B1 LEU 292 HB2 -0.57 0.04 -0.13 -0.04 1.64 0.95 1pn0B1 LEU 292 HB3 -0.39 -0.08 0.07 -0.04 1.64 1.20 1pn0B1 LEU 292 HG -0.45 -0.01 -0.11 -0.04 1.64 1.03 1pn0B1 LEU 292 HD13 -0.89 -0.03 -0.20 -0.04 0.93 -0.23 1pn0B1 LEU 292 HD23 -0.25 0.03 -0.24 -0.04 0.89 0.39 1pn0B1 GLN 293 H -0.10 0.09 0.13 -0.55 8.47 8.04 1pn0B1 GLN 293 HA -0.08 0.07 0.47 -0.75 4.36 4.07 1pn0B1 GLN 293 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 1pn0B1 GLN 293 HB3 0.03 -0.02 0.18 -0.04 2.02 2.16 1pn0B1 GLN 293 HG2 0.01 0.00 -0.01 -0.04 2.40 2.35 1pn0B1 GLN 293 HG3 0.02 -0.05 -0.30 -0.04 2.39 2.01 1pn0B1 GLN 293 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 1pn0B1 GLN 293 HE22 0.00 -0.06 -0.08 -0.04 7.69 7.51 1pn0B1 ALA 294 H -0.02 0.15 0.19 -0.55 8.40 8.18 1pn0B1 ALA 294 HA 0.00 0.14 0.28 -0.75 4.34 4.00 1pn0B1 ALA 294 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1pn0B1 THR 305 HA -0.16 -0.01 0.25 -0.75 4.39 3.72 1pn0B1 THR 305 HB -0.17 -0.17 0.10 -0.04 4.32 4.04 1pn0B1 THR 305 HG23 0.15 0.02 -0.20 -0.04 1.22 1.15 1pn0B1 LYS 306 H -0.83 0.08 -0.01 -0.55 8.42 7.11 1pn0B1 LYS 306 HA -0.14 0.07 0.16 -0.75 4.32 3.65 1pn0B1 LYS 306 HB2 -0.16 0.18 0.03 -0.04 1.87 1.88 1pn0B1 LYS 306 HB3 -0.21 -0.06 0.20 -0.04 1.79 1.67 1pn0B1 LYS 306 HG2 -0.07 0.01 0.04 -0.04 1.46 1.41 1pn0B1 LYS 306 HG3 -0.07 -0.11 -0.03 -0.04 1.46 1.21 1pn0B1 LYS 306 HD2 -0.04 -0.03 -0.24 -0.04 1.69 1.35 1pn0B1 LYS 306 HD3 -0.05 0.18 0.04 -0.04 1.68 1.82 1pn0B1 LYS 306 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1pn0B1 LYS 306 HE3 0.00 -0.10 -0.17 -0.04 2.99 2.68 1pn0B1 PHE 307 H -0.02 0.21 -0.01 -0.55 8.34 7.97 1pn0B1 PHE 307 HA 0.04 0.25 1.21 -0.75 4.62 5.37 1pn0B1 PHE 307 HB2 0.06 0.02 0.07 -0.04 3.15 3.26 1pn0B1 PHE 307 HB3 0.09 0.04 -0.01 -0.04 3.06 3.13 1pn0B1 PHE 307 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.19 1pn0B1 PHE 307 HE2 -0.05 0.05 -0.07 -0.04 7.38 7.26 1pn0B1 PHE 307 HZ -0.05 0.18 0.00 -0.04 7.32 7.41 1pn0B1 THR 308 H 0.15 0.15 0.21 -0.55 8.28 8.24 1pn0B1 THR 308 HA 0.06 0.30 0.83 -0.75 4.39 4.83 1pn0B1 THR 308 HB -0.07 0.02 0.14 -0.04 4.32 4.36 1pn0B1 THR 308 HG23 0.01 0.06 -0.13 -0.04 1.22 1.12 1pn0B1 PRO 309 HA -0.50 0.11 0.43 -0.51 4.44 3.97 1pn0B1 PRO 309 HB2 -0.22 0.04 0.02 -0.04 2.28 2.08 1pn0B1 PRO 309 HB3 -0.35 0.07 0.06 -0.04 2.02 1.77 1pn0B1 PRO 309 HG2 -0.30 0.10 0.07 -0.04 2.03 1.87 1pn0B1 PRO 309 HG3 -1.13 0.08 0.06 -0.04 2.03 1.00 1pn0B1 PRO 309 HD2 -0.23 0.10 0.22 -0.04 3.68 3.73 1pn0B1 PRO 309 HD3 -0.56 0.23 0.20 -0.04 3.65 3.47 1pn0B1 GLU 310 H -0.12 0.15 -0.19 -0.55 8.60 7.89 1pn0B1 GLU 310 HA -0.05 0.10 0.30 -0.75 4.29 3.89 1pn0B1 GLU 310 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 1pn0B1 GLU 310 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.98 1pn0B1 GLU 310 HG2 -0.04 0.07 0.02 -0.04 2.34 2.35 1pn0B1 GLU 310 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 1pn0B1 VAL 311 H 0.00 0.07 -0.25 -0.55 8.24 7.51 1pn0B1 VAL 311 HA 0.02 0.10 0.51 -0.75 4.13 4.01 1pn0B1 VAL 311 HB 0.16 -0.05 0.21 -0.04 2.12 2.40 1pn0B1 VAL 311 HG13 0.18 0.03 -0.05 -0.04 0.97 1.08 1pn0B1 VAL 311 HG23 0.05 0.03 0.08 -0.04 0.95 1.08 1pn0B1 VAL 312 H 0.01 0.40 -0.14 -0.55 8.24 7.96 1pn0B1 VAL 312 HA -0.05 0.07 0.39 -0.75 4.13 3.79 1pn0B1 VAL 312 HB 0.01 0.07 0.11 -0.04 2.12 2.27 1pn0B1 VAL 312 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 1pn0B1 VAL 312 HG23 0.12 0.05 -0.01 -0.04 0.95 1.06 1pn0B1 ILE 313 H -0.01 0.67 -0.11 -0.55 8.25 8.25 1pn0B1 ILE 313 HA 0.12 0.02 0.38 -0.75 4.18 3.95 1pn0B1 ILE 313 HB 0.00 0.08 0.12 -0.04 1.89 2.05 1pn0B1 ILE 313 HG12 0.10 -0.03 -0.05 -0.04 1.49 1.46 1pn0B1 ILE 313 HG13 0.02 0.04 0.00 -0.04 1.21 1.23 1pn0B1 ILE 313 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.82 1pn0B1 ILE 313 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 1pn0B1 ALA 314 H 0.00 0.44 -0.25 -0.55 8.40 8.05 1pn0B1 ALA 314 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1pn0B1 ALA 314 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 1pn0B1 ASN 315 H -0.04 0.50 -0.12 -0.55 8.53 8.33 1pn0B1 ASN 315 HA -0.08 0.02 0.51 -0.75 4.76 4.46 1pn0B1 ASN 315 HB2 -0.10 0.05 0.19 -0.04 2.88 2.98 1pn0B1 ASN 315 HB3 -0.17 0.11 -0.01 -0.04 2.79 2.68 1pn0B1 ASN 315 HD21 -0.16 0.03 0.10 -0.04 7.03 6.95 1pn0B1 ASN 315 HD22 -0.20 -0.00 0.08 -0.04 7.74 7.58 1pn0B1 ALA 316 H -0.09 0.52 -0.17 -0.55 8.40 8.12 1pn0B1 ALA 316 HA -0.27 0.03 0.36 -0.75 4.34 3.71 1pn0B1 ALA 316 HB3 -0.37 0.01 0.02 -0.04 1.41 1.03 1pn0B1 LYS 317 H 0.05 0.55 -0.22 -0.55 8.42 8.24 1pn0B1 LYS 317 HA 0.19 -0.00 0.36 -0.75 4.32 4.11 1pn0B1 LYS 317 HB2 0.06 0.16 0.19 -0.04 1.87 2.24 1pn0B1 LYS 317 HB3 0.08 -0.06 0.01 -0.04 1.79 1.78 1pn0B1 LYS 317 HG2 0.13 -0.07 0.12 -0.04 1.46 1.60 1pn0B1 LYS 317 HG3 0.24 0.02 0.08 -0.04 1.46 1.77 1pn0B1 LYS 317 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1pn0B1 LYS 317 HD3 0.04 -0.06 0.03 -0.04 1.68 1.66 1pn0B1 LYS 317 HE2 0.02 -0.01 0.07 -0.04 2.99 3.02 1pn0B1 LYS 317 HE3 0.00 -0.09 0.02 -0.04 2.99 2.88 1pn0B1 LYS 318 H -0.02 0.36 -0.26 -0.55 8.42 7.94 1pn0B1 LYS 318 HA 0.01 0.01 0.44 -0.75 4.32 4.02 1pn0B1 LYS 318 HB2 -0.07 0.16 0.17 -0.04 1.87 2.09 1pn0B1 LYS 318 HB3 -0.05 -0.08 0.05 -0.04 1.79 1.66 1pn0B1 LYS 318 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1pn0B1 LYS 318 HG3 -0.03 0.21 0.10 -0.04 1.46 1.70 1pn0B1 LYS 318 HD2 -0.05 0.02 0.03 -0.04 1.69 1.65 1pn0B1 LYS 318 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1pn0B1 LYS 318 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1pn0B1 LYS 318 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1pn0B1 ILE 319 H -0.11 0.49 -0.17 -0.55 8.25 7.91 1pn0B1 ILE 319 HA -0.10 -0.06 0.38 -0.75 4.18 3.65 1pn0B1 ILE 319 HB -0.35 0.05 0.05 -0.04 1.89 1.60 1pn0B1 ILE 319 HG12 -0.20 -0.08 -0.33 -0.04 1.49 0.84 1pn0B1 ILE 319 HG13 -0.19 0.09 -0.04 -0.04 1.21 1.04 1pn0B1 ILE 319 HG23 -0.34 -0.04 -0.24 -0.04 0.93 0.27 1pn0B1 ILE 319 HD13 -0.33 -0.00 -0.30 -0.04 0.88 0.21 1pn0B1 PHE 320 H 0.00 0.54 -0.21 -0.55 8.34 8.13 1pn0B1 PHE 320 HA -0.11 -0.01 0.38 -0.75 4.62 4.12 1pn0B1 PHE 320 HB2 -0.08 0.12 -0.02 -0.04 3.15 3.13 1pn0B1 PHE 320 HB3 0.03 -0.01 -0.19 -0.04 3.06 2.85 1pn0B1 PHE 320 HD2 -0.60 0.02 -0.15 -0.04 7.28 6.51 1pn0B1 PHE 320 HE2 -1.60 -0.05 -0.13 -0.04 7.38 5.55 1pn0B1 PHE 320 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.02 1pn0B1 HIS 321 H 0.19 0.29 -0.44 -0.55 8.41 7.90 1pn0B1 HIS 321 HA 0.01 -0.05 0.34 -0.75 4.63 4.17 1pn0B1 HIS 321 HB2 0.01 0.06 0.17 -0.04 3.26 3.45 1pn0B1 HIS 321 HB3 0.00 0.08 0.13 -0.04 3.20 3.37 1pn0B1 HIS 321 HD2 0.02 0.04 -0.12 -0.04 6.97 6.86 1pn0B1 HIS 321 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.66 1pn0B1 PRO 322 HA -0.75 0.04 0.34 -0.51 4.44 3.57 1pn0B1 PRO 322 HB2 -0.55 -0.01 0.09 -0.04 2.28 1.77 1pn0B1 PRO 322 HB3 -0.99 -0.00 0.11 -0.04 2.02 1.10 1pn0B1 PRO 322 HG2 -0.70 -0.00 0.06 -0.04 2.03 1.35 1pn0B1 PRO 322 HG3 -1.72 -0.01 0.09 -0.04 2.03 0.35 1pn0B1 PRO 322 HD2 -0.53 0.08 0.17 -0.04 3.68 3.35 1pn0B1 PRO 322 HD3 -0.39 0.04 0.68 -0.04 3.65 3.94 1pn0B1 TYR 323 H 0.09 0.63 0.12 -0.55 8.29 8.58 1pn0B1 TYR 323 HA 0.03 0.02 0.59 -0.75 4.56 4.45 1pn0B1 TYR 323 HB2 0.26 0.14 0.03 -0.04 3.06 3.45 1pn0B1 TYR 323 HB3 0.15 -0.14 -0.02 -0.04 2.98 2.93 1pn0B1 TYR 323 HD2 0.20 0.14 -0.06 -0.04 7.15 7.39 1pn0B1 TYR 323 HE2 0.16 0.08 0.01 -0.04 6.85 7.07 1pn0B1 THR 324 H 0.13 -0.04 0.14 -0.55 8.28 7.97 1pn0B1 THR 324 HA 0.06 0.22 0.63 -0.75 4.39 4.54 1pn0B1 THR 324 HB -0.01 0.04 0.05 -0.04 4.32 4.37 1pn0B1 THR 324 HG23 0.02 0.02 0.01 -0.04 1.22 1.24 1pn0B1 PHE 325 H 0.03 0.25 0.11 -0.55 8.34 8.17 1pn0B1 PHE 325 HA -0.29 0.08 0.59 -0.75 4.62 4.24 1pn0B1 PHE 325 HB2 -0.72 0.10 -0.19 -0.04 3.15 2.30 1pn0B1 PHE 325 HB3 -0.11 -0.00 -0.05 -0.04 3.06 2.85 1pn0B1 PHE 325 HD2 -0.42 0.01 -0.11 -0.04 7.28 6.72 1pn0B1 PHE 325 HE2 -0.84 -0.02 -0.13 -0.04 7.38 6.35 1pn0B1 PHE 325 HZ -0.72 -0.03 -0.16 -0.04 7.32 6.36 1pn0B1 ASP 326 H -0.57 0.52 0.27 -0.55 8.40 8.07 1pn0B1 ASP 326 HA -0.42 0.13 0.60 -0.75 4.63 4.18 1pn0B1 ASP 326 HB2 -0.20 0.04 0.02 -0.04 2.71 2.54 1pn0B1 ASP 326 HB3 -0.18 0.02 0.00 -0.04 2.70 2.50 1pn0B1 VAL 327 H -0.27 0.20 0.09 -0.55 8.24 7.71 1pn0B1 VAL 327 HA -0.25 0.17 0.77 -0.75 4.13 4.07 1pn0B1 VAL 327 HB -0.13 -0.01 0.08 -0.04 2.12 2.02 1pn0B1 VAL 327 HG13 -0.03 0.02 -0.31 -0.04 0.97 0.60 1pn0B1 VAL 327 HG23 -0.20 0.00 -0.17 -0.04 0.95 0.54 1pn0B1 GLN 328 H -0.08 0.72 0.28 -0.55 8.47 8.85 1pn0B1 GLN 328 HA -0.05 0.08 0.67 -0.75 4.36 4.30 1pn0B1 GLN 328 HB2 -0.01 0.07 0.06 -0.04 2.15 2.22 1pn0B1 GLN 328 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 1pn0B1 GLN 328 HG2 -0.05 -0.06 -0.09 -0.04 2.40 2.15 1pn0B1 GLN 328 HG3 -0.06 0.04 -0.31 -0.04 2.39 2.02 1pn0B1 GLN 328 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 1pn0B1 GLN 328 HE22 -0.01 0.50 -0.17 -0.04 7.69 7.97 1pn0B1 GLN 329 H -0.01 0.23 0.08 -0.55 8.47 8.23 1pn0B1 GLN 329 HA 0.02 0.12 0.61 -0.75 4.36 4.36 1pn0B1 GLN 329 HB2 0.02 0.15 -0.17 -0.04 2.15 2.11 1pn0B1 GLN 329 HB3 0.03 -0.08 0.01 -0.04 2.02 1.94 1pn0B1 GLN 329 HG2 0.05 -0.03 -0.36 -0.04 2.40 2.02 1pn0B1 GLN 329 HG3 0.04 0.04 -0.02 -0.04 2.39 2.41 1pn0B1 GLN 329 HE21 0.04 0.03 -0.07 -0.04 6.97 6.93 1pn0B1 GLN 329 HE22 0.05 -0.03 -0.16 -0.04 7.69 7.52 1pn0B1 LEU 330 H 0.05 0.26 0.12 -0.55 8.37 8.25 1pn0B1 LEU 330 HA 0.06 0.22 1.12 -0.75 4.35 5.00 1pn0B1 LEU 330 HB2 0.02 -0.02 -0.09 -0.04 1.64 1.51 1pn0B1 LEU 330 HB3 0.08 0.02 0.12 -0.04 1.64 1.82 1pn0B1 LEU 330 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 1pn0B1 LEU 330 HD13 0.05 0.06 0.01 -0.04 0.93 1.01 1pn0B1 LEU 330 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1pn0B1 ASP 331 H 0.04 0.76 0.41 -0.55 8.40 9.07 1pn0B1 ASP 331 HA 0.09 0.19 0.76 -0.75 4.63 4.92 1pn0B1 ASP 331 HB2 0.04 0.03 0.06 -0.04 2.71 2.79 1pn0B1 ASP 331 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 1pn0B1 TRP 332 H -0.10 0.31 0.27 -0.55 7.97 7.90 1pn0B1 TRP 332 HA -2.35 0.14 0.48 -0.75 4.62 2.13 1pn0B1 TRP 332 HB2 -0.37 0.20 -0.17 -0.04 3.23 2.85 1pn0B1 TRP 332 HB3 -0.25 -0.12 -0.10 -0.04 3.23 2.72 1pn0B1 TRP 332 HD1 0.04 0.07 0.07 -0.04 7.22 7.36 1pn0B1 TRP 332 HE1 0.08 0.01 0.06 -0.04 10.20 10.31 1pn0B1 TRP 332 HE3 -0.09 -0.00 -0.26 -0.04 7.59 7.19 1pn0B1 TRP 332 HZ2 0.00 0.06 0.03 -0.04 7.44 7.49 1pn0B1 TRP 332 HZ3 -0.08 0.06 -0.16 -0.04 7.13 6.91 1pn0B1 TRP 332 HH2 -0.01 0.04 -0.06 -0.04 7.19 7.12 1pn0B1 PHE 333 H -1.30 0.32 0.23 -0.55 8.34 7.04 1pn0B1 PHE 333 HA -0.65 0.20 0.55 -0.75 4.62 3.96 1pn0B1 PHE 333 HB2 -0.18 0.13 0.39 -0.04 3.15 3.45 1pn0B1 PHE 333 HB3 -0.19 -0.09 -0.30 -0.04 3.06 2.43 1pn0B1 PHE 333 HD2 0.03 0.03 0.01 -0.04 7.28 7.30 1pn0B1 PHE 333 HE2 0.02 0.01 -0.20 -0.04 7.38 7.17 1pn0B1 PHE 333 HZ 0.03 0.30 -0.08 -0.04 7.32 7.54 1pn0B1 THR 334 H -0.66 0.47 0.42 -0.55 8.28 7.97 1pn0B1 THR 334 HA -1.01 0.13 0.49 -0.75 4.39 3.26 1pn0B1 THR 334 HB -1.13 0.01 -0.15 -0.04 4.32 3.01 1pn0B1 THR 334 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 1pn0B1 ALA 335 H -0.16 0.32 0.27 -0.55 8.40 8.28 1pn0B1 ALA 335 HA -0.05 0.20 0.87 -0.75 4.34 4.60 1pn0B1 ALA 335 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1pn0B1 TYR 336 H -0.30 0.72 0.38 -0.55 8.29 8.53 1pn0B1 TYR 336 HA 0.12 0.12 0.76 -0.75 4.56 4.81 1pn0B1 TYR 336 HB2 0.08 0.07 0.07 -0.04 3.06 3.25 1pn0B1 TYR 336 HB3 0.07 -0.00 -0.21 -0.04 2.98 2.81 1pn0B1 TYR 336 HD2 0.04 0.08 -0.40 -0.04 7.15 6.82 1pn0B1 TYR 336 HE2 -0.09 -0.00 -0.24 -0.04 6.85 6.48 1pn0B1 HIS 337 H 0.42 0.13 0.14 -0.55 8.41 8.56 1pn0B1 HIS 337 HA 0.10 0.32 1.04 -0.75 4.63 5.33 1pn0B1 HIS 337 HB2 0.11 -0.08 -0.03 -0.04 3.26 3.22 1pn0B1 HIS 337 HB3 0.10 0.19 -0.02 -0.04 3.20 3.41 1pn0B1 HIS 337 HD2 0.12 -0.11 -0.07 -0.04 6.97 6.86 1pn0B1 HIS 337 HE1 0.08 0.03 -0.09 -0.04 7.75 7.73 1pn0B1 ILE 338 H 0.23 0.62 0.16 -0.55 8.25 8.71 1pn0B1 ILE 338 HA 0.13 0.02 0.63 -0.75 4.18 4.21 1pn0B1 ILE 338 HB 0.28 -0.06 0.16 -0.04 1.89 2.23 1pn0B1 ILE 338 HG12 0.20 0.04 -0.18 -0.04 1.49 1.51 1pn0B1 ILE 338 HG13 0.18 0.05 -0.07 -0.04 1.21 1.33 1pn0B1 ILE 338 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 1pn0B1 ILE 338 HD13 -0.35 -0.01 -0.08 -0.04 0.88 0.40 1pn0B1 GLY 339 H 0.07 0.28 0.18 -0.55 8.43 8.42 1pn0B1 GLY 339 HA2 0.05 0.08 0.47 -0.51 4.01 4.11 1pn0B1 GLY 339 HA3 0.07 0.08 0.38 -0.51 4.01 4.02 1pn0B1 GLN 340 H 0.07 0.59 0.24 -0.55 8.47 8.82 1pn0B1 GLN 340 HA 0.10 0.29 0.98 -0.75 4.36 4.97 1pn0B1 GLN 340 HB2 0.14 -0.04 0.12 -0.04 2.15 2.33 1pn0B1 GLN 340 HB3 0.11 0.04 0.07 -0.04 2.02 2.20 1pn0B1 GLN 340 HG2 0.10 0.11 0.02 -0.04 2.40 2.59 1pn0B1 GLN 340 HG3 0.10 -0.03 0.03 -0.04 2.39 2.45 1pn0B1 GLN 340 HE21 -0.05 0.03 -0.19 -0.04 6.97 6.71 1pn0B1 GLN 340 HE22 -0.00 -0.15 -0.21 -0.04 7.69 7.29 1pn0B1 ARG 341 H 0.10 0.60 0.31 -0.55 8.46 8.92 1pn0B1 ARG 341 HA 0.07 0.36 0.48 -0.75 4.34 4.49 1pn0B1 ARG 341 HB2 0.04 -0.13 -0.10 -0.04 1.90 1.66 1pn0B1 ARG 341 HB3 0.05 -0.02 -0.21 -0.04 1.80 1.58 1pn0B1 ARG 341 HG2 0.05 0.19 -0.27 -0.04 1.67 1.60 1pn0B1 ARG 341 HG3 0.04 -0.13 -0.57 -0.04 1.67 0.97 1pn0B1 ARG 341 HD2 0.04 0.12 -0.12 -0.04 3.22 3.22 1pn0B1 ARG 341 HD3 0.04 -0.00 -0.15 -0.04 3.22 3.06 1pn0B1 VAL 342 H 0.08 0.58 0.23 -0.55 8.24 8.58 1pn0B1 VAL 342 HA 0.15 0.29 0.78 -0.75 4.13 4.59 1pn0B1 VAL 342 HB 0.15 -0.02 -0.13 -0.04 2.12 2.08 1pn0B1 VAL 342 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.92 1pn0B1 VAL 342 HG23 0.23 0.06 -0.04 -0.04 0.95 1.16 1pn0B1 THR 343 H 0.18 0.45 0.25 -0.55 8.28 8.62 1pn0B1 THR 343 HA 0.09 0.26 0.93 -0.75 4.39 4.91 1pn0B1 THR 343 HB 0.09 -0.19 0.10 -0.04 4.32 4.28 1pn0B1 THR 343 HG23 0.11 0.03 -0.15 -0.04 1.22 1.18 1pn0B1 GLU 344 H 0.00 0.17 0.22 -0.55 8.60 8.44 1pn0B1 GLU 344 HA -0.02 0.14 0.70 -0.75 4.29 4.36 1pn0B1 GLU 344 HB2 -0.07 -0.02 0.14 -0.04 2.09 2.10 1pn0B1 GLU 344 HB3 -0.08 -0.01 0.04 -0.04 1.99 1.90 1pn0B1 GLU 344 HG2 -0.01 0.02 0.06 -0.04 2.34 2.36 1pn0B1 GLU 344 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.31 1pn0B1 LYS 345 H -0.17 0.10 0.02 -0.55 8.42 7.81 1pn0B1 LYS 345 HA -0.14 0.22 1.03 -0.75 4.32 4.68 1pn0B1 LYS 345 HB2 -1.60 0.01 0.03 -0.04 1.87 0.26 1pn0B1 LYS 345 HB3 -0.62 -0.00 0.03 -0.04 1.79 1.16 1pn0B1 LYS 345 HG2 -0.31 -0.10 -0.19 -0.04 1.46 0.82 1pn0B1 LYS 345 HG3 -0.54 0.05 -0.01 -0.04 1.46 0.92 1pn0B1 LYS 345 HD2 -0.19 -0.02 0.08 -0.04 1.69 1.53 1pn0B1 LYS 345 HD3 -0.15 0.06 -0.06 -0.04 1.68 1.48 1pn0B1 LYS 345 HE2 -0.12 0.02 0.03 -0.04 2.99 2.88 1pn0B1 LYS 345 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.90 1pn0B1 PHE 346 H 0.14 0.14 0.19 -0.55 8.34 8.26 1pn0B1 PHE 346 HA 0.15 0.22 0.85 -0.75 4.62 5.09 1pn0B1 PHE 346 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.11 1pn0B1 PHE 346 HB3 0.25 0.04 0.16 -0.04 3.06 3.47 1pn0B1 PHE 346 HD2 -0.29 -0.01 -0.51 -0.04 7.28 6.43 1pn0B1 PHE 346 HE2 0.05 0.07 -0.14 -0.04 7.38 7.32 1pn0B1 PHE 346 HZ 0.22 0.00 -0.09 -0.04 7.32 7.41 1pn0B1 SER 347 H 0.15 0.15 0.08 -0.55 8.46 8.29 1pn0B1 SER 347 HA 0.08 0.37 0.94 -0.75 4.49 5.12 1pn0B1 SER 347 HB2 -0.05 0.13 -0.04 -0.04 3.95 3.95 1pn0B1 SER 347 HB3 0.22 -0.11 -0.13 -0.04 3.93 3.87 1pn0B1 LYS 348 H -0.07 0.76 0.31 -0.55 8.42 8.86 1pn0B1 LYS 348 HA 0.11 0.15 0.88 -0.75 4.32 4.71 1pn0B1 LYS 348 HB2 0.12 0.07 0.04 -0.04 1.87 2.06 1pn0B1 LYS 348 HB3 -0.04 -0.01 0.21 -0.04 1.79 1.91 1pn0B1 LYS 348 HG2 -0.05 0.05 -0.02 -0.04 1.46 1.40 1pn0B1 LYS 348 HG3 -0.03 -0.02 -0.21 -0.04 1.46 1.15 1pn0B1 LYS 348 HD2 0.04 -0.08 0.08 -0.04 1.69 1.69 1pn0B1 LYS 348 HD3 0.10 0.06 0.06 -0.04 1.68 1.86 1pn0B1 LYS 348 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 1pn0B1 LYS 348 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1pn0B1 ASP 349 H -0.00 0.22 0.06 -0.55 8.40 8.13 1pn0B1 ASP 349 HA -0.02 0.06 0.27 -0.75 4.63 4.19 1pn0B1 ASP 349 HB2 -0.07 0.12 -0.10 -0.04 2.71 2.62 1pn0B1 ASP 349 HB3 -0.04 0.09 0.16 -0.04 2.70 2.87 1pn0B1 GLU 350 H -0.12 -0.03 -0.54 -0.55 8.60 7.36 1pn0B1 GLU 350 HA -0.39 -0.04 0.09 -0.75 4.29 3.19 1pn0B1 GLU 350 HB2 0.08 0.20 0.07 -0.04 2.09 2.40 1pn0B1 GLU 350 HB3 0.29 0.03 0.12 -0.04 1.99 2.39 1pn0B1 GLU 350 HG2 0.12 -0.05 -0.22 -0.04 2.34 2.16 1pn0B1 GLU 350 HG3 0.19 -0.01 -0.16 -0.04 2.34 2.32 1pn0B1 ARG 351 H -0.29 0.28 -0.15 -0.55 8.46 7.75 1pn0B1 ARG 351 HA 0.02 0.28 0.89 -0.75 4.34 4.77 1pn0B1 ARG 351 HB2 -0.11 -0.07 0.04 -0.04 1.90 1.72 1pn0B1 ARG 351 HB3 -0.14 -0.02 -0.05 -0.04 1.80 1.55 1pn0B1 ARG 351 HG2 -0.08 0.18 -0.24 -0.04 1.67 1.48 1pn0B1 ARG 351 HG3 -0.12 -0.15 -0.03 -0.04 1.67 1.34 1pn0B1 ARG 351 HD2 -0.40 0.12 0.16 -0.04 3.22 3.06 1pn0B1 ARG 351 HD3 -0.56 0.02 0.20 -0.04 3.22 2.84 1pn0B1 VAL 352 H -0.22 0.38 0.27 -0.55 8.24 8.12 1pn0B1 VAL 352 HA 0.01 0.32 1.13 -0.75 4.13 4.82 1pn0B1 VAL 352 HB -0.09 -0.09 0.14 -0.04 2.12 2.04 1pn0B1 VAL 352 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 1pn0B1 VAL 352 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 1pn0B1 PHE 353 H 0.21 0.75 0.37 -0.55 8.34 9.12 1pn0B1 PHE 353 HA 0.17 0.25 1.10 -0.75 4.62 5.39 1pn0B1 PHE 353 HB2 -0.03 -0.05 0.06 -0.04 3.15 3.09 1pn0B1 PHE 353 HB3 0.03 0.07 0.07 -0.04 3.06 3.18 1pn0B1 PHE 353 HD2 0.17 0.08 -0.11 -0.04 7.28 7.37 1pn0B1 PHE 353 HE2 0.13 0.09 -0.16 -0.04 7.38 7.40 1pn0B1 PHE 353 HZ 0.03 0.12 -0.10 -0.04 7.32 7.33 1pn0B1 ILE 354 H 0.32 0.64 0.29 -0.55 8.25 8.95 1pn0B1 ILE 354 HA 0.08 0.14 0.80 -0.75 4.18 4.45 1pn0B1 ILE 354 HB -0.04 -0.04 -0.05 -0.04 1.89 1.72 1pn0B1 ILE 354 HG12 0.23 -0.01 -0.11 -0.04 1.49 1.55 1pn0B1 ILE 354 HG13 -0.10 -0.02 -0.01 -0.04 1.21 1.03 1pn0B1 ILE 354 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.76 1pn0B1 ILE 354 HD13 0.15 0.08 -0.09 -0.04 0.88 0.98 1pn0B1 ALA 355 H -0.01 0.57 0.28 -0.55 8.40 8.69 1pn0B1 ALA 355 HA -0.03 0.19 0.72 -0.75 4.34 4.46 1pn0B1 ALA 355 HB3 0.08 0.02 -0.16 -0.04 1.41 1.31 1pn0B1 GLY 356 H 0.04 0.24 0.15 -0.55 8.43 8.32 1pn0B1 GLY 356 HA2 0.09 0.09 0.38 -0.51 4.01 4.05 1pn0B1 GLY 356 HA3 -0.02 -0.05 0.52 -0.51 4.01 3.95 1pn0B1 ASP 357 H -0.05 0.06 0.20 -0.55 8.40 8.06 1pn0B1 ASP 357 HA -0.11 0.50 0.39 -0.75 4.63 4.65 1pn0B1 ASP 357 HB2 -0.04 -0.14 0.11 -0.04 2.71 2.60 1pn0B1 ASP 357 HB3 -0.08 0.01 -0.11 -0.04 2.70 2.48 1pn0B1 ALA 358 H -0.12 0.06 -0.40 -0.55 8.40 7.39 1pn0B1 ALA 358 HA -0.07 0.24 0.30 -0.75 4.34 4.07 1pn0B1 ALA 358 HB3 -0.05 -0.04 -0.00 -0.04 1.41 1.27 1pn0B1 CYS 359 H -0.38 0.45 -0.64 -0.55 8.50 7.38 1pn0B1 CYS 359 HA -0.17 0.15 0.62 -0.75 4.58 4.43 1pn0B1 CYS 359 HB2 -0.71 0.14 -0.06 -0.04 2.97 2.30 1pn0B1 CYS 359 HB3 -0.49 -0.01 -0.12 -0.04 2.97 2.31 1pn0B1 HIS 360 H -0.41 0.18 -0.04 -0.55 8.41 7.59 1pn0B1 HIS 360 HA 0.10 0.36 0.87 -0.75 4.63 5.20 1pn0B1 HIS 360 HB2 0.22 -0.01 -0.06 -0.04 3.26 3.37 1pn0B1 HIS 360 HB3 0.18 0.08 -0.03 -0.04 3.20 3.38 1pn0B1 HIS 360 HD2 0.27 0.08 -0.15 -0.04 6.97 7.12 1pn0B1 HIS 360 HE1 0.16 -0.15 -0.17 -0.04 7.75 7.54 1pn0B1 THR 361 H 0.13 0.63 0.32 -0.55 8.28 8.80 1pn0B1 THR 361 HA -0.12 0.07 0.91 -0.75 4.39 4.50 1pn0B1 THR 361 HB -0.10 -0.01 0.06 -0.04 4.32 4.23 1pn0B1 THR 361 HG23 -0.09 -0.00 -0.10 -0.04 1.22 0.98 1pn0B1 HIS 362 H -0.46 0.29 0.25 -0.55 8.41 7.94 1pn0B1 HIS 362 HA 0.01 0.42 0.86 -0.75 4.63 5.16 1pn0B1 HIS 362 HB2 -0.01 -0.07 0.09 -0.04 3.26 3.23 1pn0B1 HIS 362 HB3 0.04 0.14 -0.20 -0.04 3.20 3.13 1pn0B1 HIS 362 HD2 0.14 0.08 -0.49 -0.04 6.97 6.66 1pn0B1 HIS 362 HE1 0.05 -0.32 -0.17 -0.04 7.75 7.27 1pn0B1 SER 363 H 0.06 0.13 0.17 -0.55 8.46 8.27 1pn0B1 SER 363 HA -0.16 0.20 0.59 -0.75 4.49 4.36 1pn0B1 SER 363 HB2 -0.24 0.09 0.11 -0.04 3.95 3.88 1pn0B1 SER 363 HB3 -0.10 0.07 0.15 -0.04 3.93 4.01 1pn0B1 PRO 364 HA -0.07 -0.02 0.68 -0.51 4.44 4.51 1pn0B1 PRO 364 HB2 -0.26 0.04 0.11 -0.04 2.28 2.13 1pn0B1 PRO 364 HB3 -0.18 0.00 0.06 -0.04 2.02 1.87 1pn0B1 PRO 364 HG2 -0.66 0.10 -0.10 -0.04 2.03 1.33 1pn0B1 PRO 364 HG3 -0.71 0.07 -0.03 -0.04 2.03 1.32 1pn0B1 PRO 364 HD2 -0.44 0.14 0.13 -0.04 3.68 3.46 1pn0B1 PRO 364 HD3 -0.63 0.21 0.17 -0.04 3.65 3.36 1pn0B1 LYS 365 H -0.30 0.11 -0.40 -0.55 8.42 7.27 1pn0B1 LYS 365 HA -0.56 0.13 0.21 -0.75 4.32 3.34 1pn0B1 LYS 365 HB2 -0.16 -0.05 -0.08 -0.04 1.87 1.54 1pn0B1 LYS 365 HB3 -0.26 0.11 -0.08 -0.04 1.79 1.52 1pn0B1 LYS 365 HG2 -0.68 -0.10 -0.03 -0.04 1.46 0.61 1pn0B1 LYS 365 HG3 -0.66 0.08 -0.07 -0.04 1.46 0.77 1pn0B1 LYS 365 HD2 -1.87 0.09 -0.10 -0.04 1.69 -0.23 1pn0B1 LYS 365 HD3 -1.45 0.05 -0.04 -0.04 1.68 0.20 1pn0B1 LYS 365 HE2 -1.25 0.05 -0.13 -0.04 2.99 1.61 1pn0B1 LYS 365 HE3 -1.00 -0.16 -0.27 -0.04 2.99 1.52 1pn0B1 ALA 366 H 0.03 0.01 -0.41 -0.55 8.40 7.48 1pn0B1 ALA 366 HA 0.18 0.33 0.78 -0.75 4.34 4.87 1pn0B1 ALA 366 HB3 0.25 0.01 -0.04 -0.04 1.41 1.60 1pn0B1 GLY 367 H -0.02 0.50 -0.31 -0.55 8.43 8.05 1pn0B1 GLY 367 HA2 0.05 -0.08 0.34 -0.51 4.01 3.82 1pn0B1 GLY 367 HA3 0.07 0.07 0.31 -0.51 4.01 3.95 1pn0B1 GLN 368 H 0.14 0.09 -0.19 -0.55 8.47 7.97 1pn0B1 GLN 368 HA 0.10 0.28 0.61 -0.75 4.36 4.59 1pn0B1 GLN 368 HB2 -0.08 0.01 -0.06 -0.04 2.15 1.98 1pn0B1 GLN 368 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1pn0B1 GLN 368 HG2 0.16 -0.02 -0.36 -0.04 2.40 2.13 1pn0B1 GLN 368 HG3 0.22 0.01 -0.09 -0.04 2.39 2.49 1pn0B1 GLN 368 HE21 0.04 0.29 0.10 -0.04 6.97 7.36 1pn0B1 GLN 368 HE22 0.10 0.35 -0.19 -0.04 7.69 7.91 1pn0B1 GLY 369 H 0.20 0.06 -0.14 -0.55 8.43 8.02 1pn0B1 GLY 369 HA2 0.36 0.16 0.16 -0.51 4.01 4.18 1pn0B1 GLY 369 HA3 0.14 0.05 0.30 -0.51 4.01 3.99 1pn0B1 MET 370 H 0.08 0.10 0.03 -0.55 8.47 8.14 1pn0B1 MET 370 HA 0.06 -0.01 0.48 -0.75 4.52 4.29 1pn0B1 MET 370 HB2 0.02 -0.07 0.12 -0.04 2.15 2.18 1pn0B1 MET 370 HB3 0.03 0.09 0.10 -0.04 2.03 2.21 1pn0B1 MET 370 HG2 0.01 0.12 -0.27 -0.04 2.63 2.45 1pn0B1 MET 370 HG3 0.01 -0.09 -0.00 -0.04 2.56 2.44 1pn0B1 MET 370 HE3 -0.01 0.04 -0.31 -0.04 2.10 1.77 1pn0B1 ASN 371 H 0.06 0.16 -0.28 -0.55 8.53 7.93 1pn0B1 ASN 371 HA 0.01 0.04 0.40 -0.75 4.76 4.46 1pn0B1 ASN 371 HB2 0.06 0.10 0.10 -0.04 2.88 3.09 1pn0B1 ASN 371 HB3 0.02 0.04 -0.05 -0.04 2.79 2.75 1pn0B1 ASN 371 HD21 0.03 -0.10 -0.16 -0.04 7.03 6.75 1pn0B1 ASN 371 HD22 0.05 0.26 0.17 -0.04 7.74 8.18 1pn0B1 THR 372 H 0.13 0.60 -0.08 -0.55 8.28 8.38 1pn0B1 THR 372 HA 0.09 0.08 0.26 -0.75 4.39 4.07 1pn0B1 THR 372 HB 0.18 0.00 0.09 -0.04 4.32 4.56 1pn0B1 THR 372 HG23 0.12 -0.01 -0.06 -0.04 1.22 1.23 1pn0B1 SER 373 H 0.18 0.53 -0.18 -0.55 8.46 8.45 1pn0B1 SER 373 HA 0.24 -0.04 0.46 -0.75 4.49 4.40 1pn0B1 SER 373 HB2 0.11 0.09 0.17 -0.04 3.95 4.27 1pn0B1 SER 373 HB3 0.09 -0.17 0.11 -0.04 3.93 3.92 1pn0B1 MET 374 H 0.08 0.62 -0.09 -0.55 8.47 8.53 1pn0B1 MET 374 HA 0.07 0.04 0.50 -0.75 4.52 4.37 1pn0B1 MET 374 HB2 0.01 0.12 0.09 -0.04 2.15 2.33 1pn0B1 MET 374 HB3 0.01 0.03 -0.03 -0.04 2.03 1.99 1pn0B1 MET 374 HG2 0.03 0.06 -0.22 -0.04 2.63 2.45 1pn0B1 MET 374 HG3 0.03 0.04 -0.01 -0.04 2.56 2.57 1pn0B1 MET 374 HE3 -0.03 0.02 -0.13 -0.04 2.10 1.92 1pn0B1 MET 375 H 0.07 0.53 -0.19 -0.55 8.47 8.33 1pn0B1 MET 375 HA 0.10 0.06 0.45 -0.75 4.52 4.38 1pn0B1 MET 375 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 1pn0B1 MET 375 HB3 0.02 0.01 0.04 -0.04 2.03 2.05 1pn0B1 MET 375 HG2 -0.04 0.12 0.04 -0.04 2.63 2.71 1pn0B1 MET 375 HG3 -0.08 -0.04 -0.07 -0.04 2.56 2.34 1pn0B1 MET 375 HE3 -0.22 -0.01 -0.17 -0.04 2.10 1.66 1pn0B1 ASP 376 H 0.18 0.40 -0.25 -0.55 8.40 8.17 1pn0B1 ASP 376 HA 0.29 0.07 0.42 -0.75 4.63 4.66 1pn0B1 ASP 376 HB2 0.22 0.11 0.24 -0.04 2.71 3.24 1pn0B1 ASP 376 HB3 0.38 -0.02 0.05 -0.04 2.70 3.06 1pn0B1 THR 377 H 0.13 0.36 -0.11 -0.55 8.28 8.10 1pn0B1 THR 377 HA -0.05 0.04 0.61 -0.75 4.39 4.23 1pn0B1 THR 377 HB -0.00 -0.00 -0.01 -0.04 4.32 4.27 1pn0B1 THR 377 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.07 1pn0B1 TYR 378 H 0.24 0.50 -0.23 -0.55 8.29 8.25 1pn0B1 TYR 378 HA 0.09 0.07 0.45 -0.75 4.56 4.42 1pn0B1 TYR 378 HB2 0.07 0.05 0.06 -0.04 3.06 3.19 1pn0B1 TYR 378 HB3 0.11 0.08 0.08 -0.04 2.98 3.22 1pn0B1 TYR 378 HD2 0.12 -0.01 -0.07 -0.04 7.15 7.14 1pn0B1 TYR 378 HE2 0.06 0.16 -0.02 -0.04 6.85 7.01 1pn0B1 ASN 379 H 0.22 0.39 -0.34 -0.55 8.53 8.26 1pn0B1 ASN 379 HA 0.23 0.05 0.45 -0.75 4.76 4.74 1pn0B1 ASN 379 HB2 0.18 0.04 0.09 -0.04 2.88 3.15 1pn0B1 ASN 379 HB3 0.21 0.14 0.23 -0.04 2.79 3.32 1pn0B1 ASN 379 HD21 -0.38 -0.01 -0.06 -0.04 7.03 6.54 1pn0B1 ASN 379 HD22 -0.08 0.02 -0.04 -0.04 7.74 7.60 1pn0B1 LEU 380 H -0.10 0.50 0.05 -0.55 8.37 8.28 1pn0B1 LEU 380 HA -0.53 0.02 0.27 -0.75 4.35 3.36 1pn0B1 LEU 380 HB2 -1.25 0.00 0.08 -0.04 1.64 0.43 1pn0B1 LEU 380 HB3 -0.47 0.00 0.08 -0.04 1.64 1.22 1pn0B1 LEU 380 HG -0.68 0.02 -0.25 -0.04 1.64 0.68 1pn0B1 LEU 380 HD13 -1.34 -0.01 0.01 -0.04 0.93 -0.44 1pn0B1 LEU 380 HD23 -0.87 -0.01 -0.12 -0.04 0.89 -0.14 1pn0B1 GLY 381 H -0.16 0.50 -0.39 -0.55 8.43 7.83 1pn0B1 GLY 381 HA2 -0.23 -0.02 0.18 -0.51 4.01 3.43 1pn0B1 GLY 381 HA3 -0.07 0.16 0.23 -0.51 4.01 3.82 1pn0B1 TRP 382 H -0.01 0.35 -0.26 -0.55 7.97 7.50 1pn0B1 TRP 382 HA -0.12 0.13 0.50 -0.75 4.62 4.38 1pn0B1 TRP 382 HB2 -0.04 0.01 0.01 -0.04 3.23 3.17 1pn0B1 TRP 382 HB3 -0.15 0.06 -0.01 -0.04 3.23 3.10 1pn0B1 TRP 382 HD1 -0.27 0.31 0.09 -0.04 7.22 7.31 1pn0B1 TRP 382 HE1 -0.12 -0.06 0.00 -0.04 10.20 9.98 1pn0B1 TRP 382 HE3 -0.09 0.04 -0.27 -0.04 7.59 7.23 1pn0B1 TRP 382 HZ2 -0.08 -0.02 -0.04 -0.04 7.44 7.26 1pn0B1 TRP 382 HZ3 0.09 0.06 -0.06 -0.04 7.13 7.17 1pn0B1 TRP 382 HH2 0.05 0.00 -0.02 -0.04 7.19 7.18 1pn0B1 LYS 383 H -0.94 0.27 -0.30 -0.55 8.42 6.90 1pn0B1 LYS 383 HA -0.73 0.07 0.39 -0.75 4.32 3.30 1pn0B1 LYS 383 HB2 -0.72 0.09 0.10 -0.04 1.87 1.29 1pn0B1 LYS 383 HB3 -0.61 -0.04 -0.14 -0.04 1.79 0.95 1pn0B1 LYS 383 HG2 -1.81 -0.03 -0.05 -0.04 1.46 -0.47 1pn0B1 LYS 383 HG3 -2.61 0.04 0.01 -0.04 1.46 -1.14 1pn0B1 LYS 383 HD2 -0.59 -0.02 -0.10 -0.04 1.69 0.95 1pn0B1 LYS 383 HD3 -0.50 0.04 -0.07 -0.04 1.68 1.11 1pn0B1 LYS 383 HE2 -0.43 -0.03 -0.07 -0.04 2.99 2.41 1pn0B1 LYS 383 HE3 -0.48 0.08 -0.05 -0.04 2.99 2.50 1pn0B1 LEU 384 H -0.51 0.62 -0.03 -0.55 8.37 7.89 1pn0B1 LEU 384 HA -0.44 0.04 0.46 -0.75 4.35 3.66 1pn0B1 LEU 384 HB2 -0.54 -0.01 0.04 -0.04 1.64 1.09 1pn0B1 LEU 384 HB3 -0.40 0.07 0.01 -0.04 1.64 1.28 1pn0B1 LEU 384 HG -0.40 0.02 -0.14 -0.04 1.64 1.08 1pn0B1 LEU 384 HD13 -1.03 0.00 -0.00 -0.04 0.93 -0.14 1pn0B1 LEU 384 HD23 -0.30 -0.02 -0.13 -0.04 0.89 0.39 1pn0B1 GLY 385 H -0.51 0.46 -0.36 -0.55 8.43 7.47 1pn0B1 GLY 385 HA2 -0.59 0.00 0.33 -0.51 4.01 3.24 1pn0B1 GLY 385 HA3 -1.86 0.10 0.27 -0.51 4.01 2.01 1pn0B1 LEU 386 H -0.31 0.55 -0.16 -0.55 8.37 7.90 1pn0B1 LEU 386 HA 0.03 0.09 0.47 -0.75 4.35 4.19 1pn0B1 LEU 386 HB2 0.04 0.04 0.06 -0.04 1.64 1.75 1pn0B1 LEU 386 HB3 0.12 -0.07 -0.11 -0.04 1.64 1.54 1pn0B1 LEU 386 HG 0.29 0.14 0.10 -0.04 1.64 2.13 1pn0B1 LEU 386 HD13 0.53 -0.01 -0.03 -0.04 0.93 1.38 1pn0B1 LEU 386 HD23 0.30 0.04 0.02 -0.04 0.89 1.21 1pn0B1 VAL 387 H -0.20 0.43 -0.29 -0.55 8.24 7.64 1pn0B1 VAL 387 HA -0.05 0.15 0.50 -0.75 4.13 3.98 1pn0B1 VAL 387 HB -0.23 0.06 0.17 -0.04 2.12 2.08 1pn0B1 VAL 387 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1pn0B1 VAL 387 HG23 -0.11 0.02 -0.17 -0.04 0.95 0.65 1pn0B1 LEU 388 H -0.17 0.68 -0.04 -0.55 8.37 8.29 1pn0B1 LEU 388 HA -0.00 0.04 0.41 -0.75 4.35 4.04 1pn0B1 LEU 388 HB2 -0.11 0.09 0.09 -0.04 1.64 1.67 1pn0B1 LEU 388 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1pn0B1 LEU 388 HG -0.20 0.04 0.04 -0.04 1.64 1.48 1pn0B1 LEU 388 HD13 -0.10 -0.04 -0.15 -0.04 0.93 0.60 1pn0B1 LEU 388 HD23 0.12 -0.01 0.02 -0.04 0.89 0.98 1pn0B1 THR 389 H -0.02 0.34 -0.34 -0.55 8.28 7.71 1pn0B1 THR 389 HA 0.05 0.13 0.76 -0.75 4.39 4.57 1pn0B1 THR 389 HB 0.09 -0.02 0.18 -0.04 4.32 4.53 1pn0B1 THR 389 HG23 0.16 0.01 0.02 -0.04 1.22 1.36 1pn0B1 GLY 390 H 0.01 0.45 -0.44 -0.55 8.43 7.91 1pn0B1 GLY 390 HA2 0.02 0.02 0.31 -0.51 4.01 3.86 1pn0B1 GLY 390 HA3 0.03 -0.00 0.38 -0.51 4.01 3.91 1pn0B1 ARG 391 H 0.04 0.46 -0.07 -0.55 8.46 8.34 1pn0B1 ARG 391 HA 0.06 0.23 0.76 -0.75 4.34 4.63 1pn0B1 ARG 391 HB2 0.10 -0.01 0.11 -0.04 1.90 2.06 1pn0B1 ARG 391 HB3 0.11 -0.07 0.08 -0.04 1.80 1.88 1pn0B1 ARG 391 HG2 0.08 0.01 0.03 -0.04 1.67 1.75 1pn0B1 ARG 391 HG3 0.07 0.14 -0.21 -0.04 1.67 1.64 1pn0B1 ARG 391 HD2 0.09 -0.00 0.02 -0.04 3.22 3.29 1pn0B1 ARG 391 HD3 0.14 -0.02 0.01 -0.04 3.22 3.31 1pn0B1 ALA 392 H 0.02 0.33 -0.04 -0.55 8.40 8.17 1pn0B1 ALA 392 HA 0.02 0.27 0.97 -0.75 4.34 4.84 1pn0B1 ALA 392 HB3 0.05 -0.03 -0.13 -0.04 1.41 1.27 1pn0B1 LYS 393 H -0.01 0.57 0.19 -0.55 8.42 8.63 1pn0B1 LYS 393 HA 0.00 0.08 0.53 -0.75 4.32 4.18 1pn0B1 LYS 393 HB2 -0.02 0.02 0.14 -0.04 1.87 1.97 1pn0B1 LYS 393 HB3 -0.00 -0.15 0.06 -0.04 1.79 1.66 1pn0B1 LYS 393 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 1pn0B1 LYS 393 HG3 -0.01 0.21 -0.24 -0.04 1.46 1.39 1pn0B1 LYS 393 HD2 -0.02 0.18 -0.13 -0.04 1.69 1.68 1pn0B1 LYS 393 HD3 0.00 -0.14 -0.03 -0.04 1.68 1.47 1pn0B1 LYS 393 HE2 0.03 -0.07 -0.11 -0.04 2.99 2.80 1pn0B1 LYS 393 HE3 0.01 0.23 -0.26 -0.04 2.99 2.92 1pn0B1 ARG 394 H 0.01 0.20 0.21 -0.55 8.46 8.33 1pn0B1 ARG 394 HA -0.00 0.13 0.35 -0.75 4.34 4.05 1pn0B1 ARG 394 HB2 0.03 0.04 0.21 -0.04 1.90 2.14 1pn0B1 ARG 394 HB3 0.03 -0.04 0.01 -0.04 1.80 1.77 1pn0B1 ARG 394 HG2 0.11 -0.05 0.11 -0.04 1.67 1.80 1pn0B1 ARG 394 HG3 0.09 0.06 0.09 -0.04 1.67 1.87 1pn0B1 ARG 394 HD2 0.13 0.10 0.02 -0.04 3.22 3.43 1pn0B1 ARG 394 HD3 0.05 -0.01 0.03 -0.04 3.22 3.24 1pn0B1 ASP 395 H -0.00 0.12 -0.25 -0.55 8.40 7.72 1pn0B1 ASP 395 HA 0.01 0.02 0.35 -0.75 4.63 4.26 1pn0B1 ASP 395 HB2 -0.01 0.11 0.03 -0.04 2.71 2.80 1pn0B1 ASP 395 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1pn0B1 ILE 396 H -0.04 0.64 -0.37 -0.55 8.25 7.92 1pn0B1 ILE 396 HA -0.06 -0.03 0.44 -0.75 4.18 3.77 1pn0B1 ILE 396 HB -0.16 -0.11 0.07 -0.04 1.89 1.65 1pn0B1 ILE 396 HG12 -0.09 0.38 -0.02 -0.04 1.49 1.71 1pn0B1 ILE 396 HG13 -0.21 -0.06 -0.26 -0.04 1.21 0.64 1pn0B1 ILE 396 HG23 -0.02 0.02 0.03 -0.04 0.93 0.93 1pn0B1 ILE 396 HD13 -0.23 0.01 -0.02 -0.04 0.88 0.60 1pn0B1 LEU 397 H -0.04 0.72 -0.26 -0.55 8.37 8.24 1pn0B1 LEU 397 HA -0.16 0.03 0.39 -0.75 4.35 3.85 1pn0B1 LEU 397 HB2 0.11 0.11 0.09 -0.04 1.64 1.92 1pn0B1 LEU 397 HB3 0.24 -0.10 0.04 -0.04 1.64 1.77 1pn0B1 LEU 397 HG -0.09 0.07 0.04 -0.04 1.64 1.62 1pn0B1 LEU 397 HD13 0.11 0.03 0.06 -0.04 0.93 1.08 1pn0B1 LEU 397 HD23 -0.37 -0.03 -0.18 -0.04 0.89 0.28 1pn0B1 LYS 398 H 0.02 0.42 -0.24 -0.55 8.42 8.07 1pn0B1 LYS 398 HA 0.08 -0.01 0.50 -0.75 4.32 4.14 1pn0B1 LYS 398 HB2 -0.00 0.16 0.09 -0.04 1.87 2.08 1pn0B1 LYS 398 HB3 0.00 -0.07 0.06 -0.04 1.79 1.75 1pn0B1 LYS 398 HG2 0.04 -0.07 0.03 -0.04 1.46 1.41 1pn0B1 LYS 398 HG3 0.03 0.06 0.07 -0.04 1.46 1.58 1pn0B1 LYS 398 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 1pn0B1 LYS 398 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1pn0B1 LYS 398 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 1pn0B1 LYS 398 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1pn0B1 THR 399 H -0.05 0.53 -0.44 -0.55 8.28 7.76 1pn0B1 THR 399 HA -0.07 0.02 0.38 -0.75 4.39 3.97 1pn0B1 THR 399 HB -0.11 -0.03 0.07 -0.04 4.32 4.21 1pn0B1 THR 399 HG23 -0.04 -0.02 0.06 -0.04 1.22 1.17 1pn0B1 TYR 400 H 0.05 0.48 -0.40 -0.55 8.29 7.87 1pn0B1 TYR 400 HA -0.18 0.07 0.38 -0.75 4.56 4.08 1pn0B1 TYR 400 HB2 -0.26 0.05 0.07 -0.04 3.06 2.87 1pn0B1 TYR 400 HB3 -0.04 0.14 0.16 -0.04 2.98 3.19 1pn0B1 TYR 400 HD2 0.13 -0.00 -0.03 -0.04 7.15 7.20 1pn0B1 TYR 400 HE2 0.23 0.11 0.08 -0.04 6.85 7.23 1pn0B1 GLU 401 H 0.08 0.25 -0.05 -0.55 8.60 8.33 1pn0B1 GLU 401 HA -0.52 0.01 0.45 -0.75 4.29 3.47 1pn0B1 GLU 401 HB2 0.07 -0.05 0.11 -0.04 2.09 2.17 1pn0B1 GLU 401 HB3 -0.04 0.13 0.13 -0.04 1.99 2.17 1pn0B1 GLU 401 HG2 -0.23 0.08 -0.13 -0.04 2.34 2.01 1pn0B1 GLU 401 HG3 -0.34 -0.04 0.10 -0.04 2.34 2.01 1pn0B1 GLU 402 H -0.11 0.35 -0.24 -0.55 8.60 8.05 1pn0B1 GLU 402 HA -0.12 0.02 0.35 -0.75 4.29 3.78 1pn0B1 GLU 402 HB2 -0.09 0.01 0.10 -0.04 2.09 2.06 1pn0B1 GLU 402 HB3 -0.07 0.02 -0.01 -0.04 1.99 1.90 1pn0B1 GLU 402 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.27 1pn0B1 GLU 402 HG3 -0.06 0.02 0.08 -0.04 2.34 2.34 1pn0B1 GLU 403 H -0.23 0.42 -0.37 -0.55 8.60 7.88 1pn0B1 GLU 403 HA -0.10 0.08 0.77 -0.75 4.29 4.29 1pn0B1 GLU 403 HB2 -0.43 0.13 0.17 -0.04 2.09 1.92 1pn0B1 GLU 403 HB3 -1.14 -0.07 -0.02 -0.04 1.99 0.72 1pn0B1 GLU 403 HG2 -0.54 -0.05 -0.02 -0.04 2.34 1.70 1pn0B1 GLU 403 HG3 -0.29 -0.01 -0.03 -0.04 2.34 1.97 1pn0B1 ARG 404 H -0.32 0.68 0.14 -0.55 8.46 8.42 1pn0B1 ARG 404 HA 0.08 0.10 0.63 -0.75 4.34 4.40 1pn0B1 ARG 404 HB2 -0.40 0.07 0.09 -0.04 1.90 1.63 1pn0B1 ARG 404 HB3 0.23 -0.11 0.08 -0.04 1.80 1.96 1pn0B1 ARG 404 HG2 -0.12 0.10 0.09 -0.04 1.67 1.70 1pn0B1 ARG 404 HG3 0.19 -0.02 0.09 -0.04 1.67 1.89 1pn0B1 ARG 404 HD2 0.07 0.04 -0.25 -0.04 3.22 3.04 1pn0B1 ARG 404 HD3 0.08 0.05 -0.07 -0.04 3.22 3.24 1pn0B1 GLN 405 H -0.55 0.58 0.06 -0.55 8.47 8.02 1pn0B1 GLN 405 HA -0.76 0.02 0.48 -0.75 4.36 3.35 1pn0B1 GLN 405 HB2 -1.36 -0.11 0.11 -0.04 2.15 0.75 1pn0B1 GLN 405 HB3 -0.46 0.13 0.11 -0.04 2.02 1.76 1pn0B1 GLN 405 HG2 -0.34 -0.01 0.01 -0.04 2.40 2.02 1pn0B1 GLN 405 HG3 -0.35 0.14 -0.12 -0.04 2.39 2.01 1pn0B1 GLN 405 HE21 -0.03 -0.09 -0.04 -0.04 6.97 6.76 1pn0B1 GLN 405 HE22 0.02 0.38 0.07 -0.04 7.69 8.12 1pn0B1 PRO 406 HA -0.03 0.03 0.49 -0.51 4.44 4.42 1pn0B1 PRO 406 HB2 0.06 0.09 0.02 -0.04 2.28 2.40 1pn0B1 PRO 406 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1pn0B1 PRO 406 HG2 -0.03 0.23 0.13 -0.04 2.03 2.32 1pn0B1 PRO 406 HG3 -0.07 -0.03 0.05 -0.04 2.03 1.94 1pn0B1 PRO 406 HD2 -0.09 0.15 -0.45 -0.04 3.68 3.25 1pn0B1 PRO 406 HD3 -0.22 0.19 0.07 -0.04 3.65 3.65 1pn0B1 PHE 407 H 0.18 0.32 -0.45 -0.55 8.34 7.84 1pn0B1 PHE 407 HA 0.09 0.03 0.42 -0.75 4.62 4.41 1pn0B1 PHE 407 HB2 0.09 0.12 0.10 -0.04 3.15 3.41 1pn0B1 PHE 407 HB3 0.07 0.13 0.11 -0.04 3.06 3.32 1pn0B1 PHE 407 HD2 0.01 0.03 -0.10 -0.04 7.28 7.18 1pn0B1 PHE 407 HE2 -0.29 -0.04 -0.05 -0.04 7.38 6.96 1pn0B1 PHE 407 HZ -0.49 0.01 -0.03 -0.04 7.32 6.76 1pn0B1 ALA 408 H 0.18 0.53 -0.14 -0.55 8.40 8.42 1pn0B1 ALA 408 HA -0.07 -0.06 0.43 -0.75 4.34 3.89 1pn0B1 ALA 408 HB3 0.40 0.04 0.09 -0.04 1.41 1.90 1pn0B1 GLN 409 H 0.01 0.60 -0.14 -0.55 8.47 8.40 1pn0B1 GLN 409 HA 0.01 0.01 0.41 -0.75 4.36 4.04 1pn0B1 GLN 409 HB2 -0.01 0.07 0.09 -0.04 2.15 2.27 1pn0B1 GLN 409 HB3 -0.02 0.13 0.13 -0.04 2.02 2.21 1pn0B1 GLN 409 HG2 -0.02 0.01 -0.03 -0.04 2.40 2.32 1pn0B1 GLN 409 HG3 -0.03 -0.05 -0.16 -0.04 2.39 2.10 1pn0B1 GLN 409 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1pn0B1 GLN 409 HE22 -0.03 -0.08 0.01 -0.04 7.69 7.55 1pn0B1 ALA 410 H -0.09 0.55 -0.22 -0.55 8.40 8.10 1pn0B1 ALA 410 HA -0.13 -0.01 0.40 -0.75 4.34 3.85 1pn0B1 ALA 410 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1pn0B1 LEU 411 H -0.26 0.61 -0.17 -0.55 8.37 8.00 1pn0B1 LEU 411 HA -0.12 -0.01 0.44 -0.75 4.35 3.90 1pn0B1 LEU 411 HB2 -0.25 -0.00 0.06 -0.04 1.64 1.41 1pn0B1 LEU 411 HB3 -0.20 0.18 0.19 -0.04 1.64 1.77 1pn0B1 LEU 411 HG -0.23 0.01 -0.36 -0.04 1.64 1.02 1pn0B1 LEU 411 HD13 -0.06 -0.04 -0.04 -0.04 0.93 0.76 1pn0B1 LEU 411 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.45 1pn0B1 ILE 412 H -0.05 0.69 -0.11 -0.55 8.25 8.23 1pn0B1 ILE 412 HA 0.03 -0.05 0.40 -0.75 4.18 3.80 1pn0B1 ILE 412 HB 0.03 0.16 0.14 -0.04 1.89 2.18 1pn0B1 ILE 412 HG12 0.12 0.04 -0.24 -0.04 1.49 1.36 1pn0B1 ILE 412 HG13 0.12 -0.09 0.05 -0.04 1.21 1.26 1pn0B1 ILE 412 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1pn0B1 ILE 412 HD13 0.17 -0.00 -0.09 -0.04 0.88 0.92 1pn0B1 ASP 413 H -0.07 0.66 -0.16 -0.55 8.40 8.28 1pn0B1 ASP 413 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 1pn0B1 ASP 413 HB2 -0.11 0.10 0.16 -0.04 2.71 2.82 1pn0B1 ASP 413 HB3 -0.07 -0.06 -0.00 -0.04 2.70 2.53 1pn0B1 PHE 414 H -0.12 0.64 -0.16 -0.55 8.34 8.16 1pn0B1 PHE 414 HA -0.21 0.01 0.43 -0.75 4.62 4.10 1pn0B1 PHE 414 HB2 -0.78 0.01 0.11 -0.04 3.15 2.44 1pn0B1 PHE 414 HB3 -0.59 0.15 0.22 -0.04 3.06 2.79 1pn0B1 PHE 414 HD2 -0.20 0.02 0.01 -0.04 7.28 7.07 1pn0B1 PHE 414 HE2 -0.29 0.01 -0.03 -0.04 7.38 7.02 1pn0B1 PHE 414 HZ -0.57 0.03 -0.09 -0.04 7.32 6.65 1pn0B1 ASP 415 H -0.14 0.70 -0.10 -0.55 8.40 8.32 1pn0B1 ASP 415 HA -0.52 -0.06 0.34 -0.75 4.63 3.63 1pn0B1 ASP 415 HB2 -0.16 0.06 0.08 -0.04 2.71 2.65 1pn0B1 ASP 415 HB3 -0.03 0.14 0.10 -0.04 2.70 2.86 1pn0B1 HIS 416 H 0.05 0.69 -0.21 -0.55 8.41 8.40 1pn0B1 HIS 416 HA -0.01 -0.05 0.37 -0.75 4.63 4.18 1pn0B1 HIS 416 HB2 -0.01 0.09 0.12 -0.04 3.26 3.42 1pn0B1 HIS 416 HB3 -0.02 0.13 0.15 -0.04 3.20 3.42 1pn0B1 HIS 416 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 1pn0B1 HIS 416 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 1pn0B1 GLN 417 H 0.08 0.44 -0.19 -0.55 8.47 8.25 1pn0B1 GLN 417 HA 0.11 0.06 0.53 -0.75 4.36 4.31 1pn0B1 GLN 417 HB2 0.09 0.01 0.09 -0.04 2.15 2.31 1pn0B1 GLN 417 HB3 0.06 0.11 0.14 -0.04 2.02 2.30 1pn0B1 GLN 417 HG2 0.11 -0.05 -0.31 -0.04 2.40 2.12 1pn0B1 GLN 417 HG3 0.09 -0.02 0.00 -0.04 2.39 2.42 1pn0B1 GLN 417 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 1pn0B1 GLN 417 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.68 1pn0B1 PHE 418 H -0.05 0.60 0.02 -0.55 8.34 8.35 1pn0B1 PHE 418 HA -0.05 0.03 0.32 -0.75 4.62 4.17 1pn0B1 PHE 418 HB2 -0.56 0.12 0.07 -0.04 3.15 2.74 1pn0B1 PHE 418 HB3 -0.57 -0.07 0.04 -0.04 3.06 2.42 1pn0B1 PHE 418 HD2 -0.21 -0.07 -0.16 -0.04 7.28 6.79 1pn0B1 PHE 418 HE2 -0.51 0.08 -0.22 -0.04 7.38 6.69 1pn0B1 PHE 418 HZ -2.32 0.04 -0.09 -0.04 7.32 4.91 1pn0B1 SER 419 H -0.10 0.68 -0.08 -0.55 8.46 8.42 1pn0B1 SER 419 HA -0.25 -0.01 0.36 -0.75 4.49 3.83 1pn0B1 SER 419 HB2 -0.17 -0.08 0.03 -0.04 3.95 3.69 1pn0B1 SER 419 HB3 -0.16 -0.13 0.10 -0.04 3.93 3.70 1pn0B1 ARG 420 H -0.05 0.36 -0.39 -0.55 8.46 7.83 1pn0B1 ARG 420 HA -0.02 0.02 0.52 -0.75 4.34 4.11 1pn0B1 ARG 420 HB2 0.01 0.16 0.17 -0.04 1.90 2.20 1pn0B1 ARG 420 HB3 0.06 -0.04 0.02 -0.04 1.80 1.81 1pn0B1 ARG 420 HG2 0.13 -0.08 0.01 -0.04 1.67 1.69 1pn0B1 ARG 420 HG3 -0.09 0.01 0.03 -0.04 1.67 1.58 1pn0B1 ARG 420 HD2 -0.24 0.12 0.00 -0.04 3.22 3.06 1pn0B1 ARG 420 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1pn0B1 LEU 421 H 0.01 0.54 -0.08 -0.55 8.37 8.30 1pn0B1 LEU 421 HA 0.02 0.02 0.46 -0.75 4.35 4.11 1pn0B1 LEU 421 HB2 0.15 0.10 0.10 -0.04 1.64 1.94 1pn0B1 LEU 421 HB3 0.22 -0.07 -0.04 -0.04 1.64 1.70 1pn0B1 LEU 421 HG 0.10 0.20 0.04 -0.04 1.64 1.93 1pn0B1 LEU 421 HD13 0.20 -0.03 -0.13 -0.04 0.93 0.93 1pn0B1 LEU 421 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 1pn0B1 PHE 422 H -0.03 0.47 -0.22 -0.55 8.34 8.01 1pn0B1 PHE 422 HA -0.38 0.04 0.36 -0.75 4.62 3.88 1pn0B1 PHE 422 HB2 -0.49 0.18 0.11 -0.04 3.15 2.90 1pn0B1 PHE 422 HB3 -0.26 -0.00 -0.06 -0.04 3.06 2.69 1pn0B1 PHE 422 HD2 -0.62 0.00 -0.04 -0.04 7.28 6.59 1pn0B1 PHE 422 HE2 -0.02 0.08 -0.03 -0.04 7.38 7.37 1pn0B1 PHE 422 HZ 0.29 0.05 0.09 -0.04 7.32 7.70 1pn0B1 SER 423 H -0.05 0.24 -0.41 -0.55 8.46 7.69 1pn0B1 SER 423 HA 0.01 0.06 0.62 -0.75 4.49 4.43 1pn0B1 SER 423 HB2 -0.77 0.04 0.09 -0.04 3.95 3.27 1pn0B1 SER 423 HB3 -1.33 -0.11 0.11 -0.04 3.93 2.56 1pn0B1 GLY 424 H -0.05 0.24 -0.36 -0.55 8.43 7.71 1pn0B1 GLY 424 HA2 0.00 0.01 0.56 -0.51 4.01 4.07 1pn0B1 GLY 424 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 1pn0B1 ARG 425 H 0.03 0.06 0.15 -0.55 8.46 8.15 1pn0B1 ARG 425 HA 0.02 0.20 0.60 -0.75 4.34 4.40 1pn0B1 ARG 425 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 1pn0B1 ARG 425 HB3 0.02 -0.12 0.12 -0.04 1.80 1.78 1pn0B1 ARG 425 HG2 0.01 0.15 -0.12 -0.04 1.67 1.66 1pn0B1 ARG 425 HG3 0.00 0.21 0.13 -0.04 1.67 1.97 1pn0B1 ARG 425 HD2 0.00 0.05 0.08 -0.04 3.22 3.31 1pn0B1 ARG 425 HD3 0.00 -0.05 0.08 -0.04 3.22 3.20 1pn0B1 PRO 426 HA -0.12 0.08 0.52 -0.51 4.44 4.41 1pn0B1 PRO 426 HB2 -0.04 0.06 -0.04 -0.04 2.28 2.22 1pn0B1 PRO 426 HB3 -0.14 -0.03 0.10 -0.04 2.02 1.91 1pn0B1 PRO 426 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 1pn0B1 PRO 426 HG3 0.06 0.06 -0.16 -0.04 2.03 1.95 1pn0B1 PRO 426 HD2 0.03 0.14 0.24 -0.04 3.68 4.04 1pn0B1 PRO 426 HD3 0.12 0.16 0.19 -0.04 3.65 4.08 1pn0B1 ALA 427 H -0.05 0.67 0.17 -0.55 8.40 8.64 1pn0B1 ALA 427 HA -0.01 -0.05 0.43 -0.75 4.34 3.96 1pn0B1 ALA 427 HB3 -0.01 0.01 -0.15 -0.04 1.41 1.22 1pn0B1 LYS 428 H 0.00 0.03 0.23 -0.55 8.42 8.13 1pn0B1 LYS 428 HA 0.01 0.24 0.65 -0.75 4.32 4.46 1pn0B1 LYS 428 HB2 0.00 -0.10 0.14 -0.04 1.87 1.87 1pn0B1 LYS 428 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 1pn0B1 LYS 428 HG2 0.01 0.05 0.01 -0.04 1.46 1.50 1pn0B1 LYS 428 HG3 0.01 0.14 0.02 -0.04 1.46 1.59 1pn0B1 LYS 428 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 1pn0B1 LYS 428 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1pn0B1 LYS 428 HE2 0.01 0.11 0.02 -0.04 2.99 3.09 1pn0B1 LYS 428 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 1pn0B1 ASP 429 H 0.00 0.19 0.14 -0.55 8.40 8.19 1pn0B1 ASP 429 HA 0.00 0.19 0.40 -0.75 4.63 4.47 1pn0B1 ASP 429 HB2 0.00 -0.09 0.18 -0.04 2.71 2.76 1pn0B1 ASP 429 HB3 0.00 0.27 0.03 -0.04 2.70 2.96 1pn0B1 VAL 430 H 0.00 0.20 0.13 -0.55 8.24 8.03 1pn0B1 VAL 430 HA 0.01 0.16 0.34 -0.75 4.13 3.88 1pn0B1 VAL 430 HB 0.00 0.01 0.11 -0.04 2.12 2.20 1pn0B1 VAL 430 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1pn0B1 VAL 430 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1pn0B1 ALA 431 H 0.00 0.02 -0.32 -0.55 8.40 7.55 1pn0B1 ALA 431 HA 0.01 0.20 0.67 -0.75 4.34 4.46 1pn0B1 ALA 431 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1pn0B1 ASP 432 H 0.00 0.32 -0.38 -0.55 8.40 7.80 1pn0B1 ASP 432 HA 0.01 0.08 0.54 -0.75 4.63 4.50 1pn0B1 ASP 432 HB2 0.00 -0.04 0.16 -0.04 2.71 2.80 1pn0B1 ASP 432 HB3 0.00 0.16 0.31 -0.04 2.70 3.13 1pn0B1 GLU 433 H 0.01 0.39 0.12 -0.55 8.60 8.57 1pn0B1 GLU 433 HA 0.01 0.13 0.14 -0.75 4.29 3.82 1pn0B1 GLU 433 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1pn0B1 GLU 433 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1pn0B1 GLU 433 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1pn0B1 GLU 433 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.30 1pn0B1 MET 434 H 0.01 -0.00 -0.19 -0.55 8.47 7.74 1pn0B1 MET 434 HA 0.02 0.15 0.61 -0.75 4.52 4.54 1pn0B1 MET 434 HB2 0.02 -0.05 0.04 -0.04 2.15 2.12 1pn0B1 MET 434 HB3 0.02 0.03 0.04 -0.04 2.03 2.08 1pn0B1 MET 434 HG2 0.01 -0.06 -0.01 -0.04 2.63 2.53 1pn0B1 MET 434 HG3 0.02 0.00 0.02 -0.04 2.56 2.55 1pn0B1 MET 434 HE3 0.02 0.04 -0.21 -0.04 2.10 1.91 1pn0B1 GLY 435 H 0.01 0.13 -0.28 -0.55 8.43 7.75 1pn0B1 GLY 435 HA2 0.01 0.18 0.34 -0.51 4.01 4.03 1pn0B1 GLY 435 HA3 -0.00 -0.10 0.16 -0.51 4.01 3.56 1pn0B1 VAL 436 H -0.03 0.82 0.26 -0.55 8.24 8.75 1pn0B1 VAL 436 HA -0.01 0.09 0.59 -0.75 4.13 4.04 1pn0B1 VAL 436 HB -0.14 0.04 -0.12 -0.04 2.12 1.86 1pn0B1 VAL 436 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.71 1pn0B1 VAL 436 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.94 1pn0B1 SER 437 H 0.00 0.18 0.18 -0.55 8.46 8.27 1pn0B1 SER 437 HA -0.02 0.13 0.66 -0.75 4.49 4.51 1pn0B1 SER 437 HB2 0.01 0.16 0.11 -0.04 3.95 4.19 1pn0B1 SER 437 HB3 0.02 0.03 0.20 -0.04 3.93 4.14 1pn0B1 MET 438 H -0.02 0.25 0.20 -0.55 8.47 8.35 1pn0B1 MET 438 HA -0.00 0.15 0.40 -0.75 4.52 4.31 1pn0B1 MET 438 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 1pn0B1 MET 438 HB3 0.03 0.03 0.02 -0.04 2.03 2.07 1pn0B1 MET 438 HG2 -0.10 0.03 0.09 -0.04 2.63 2.61 1pn0B1 MET 438 HG3 -0.04 0.08 0.03 -0.04 2.56 2.59 1pn0B1 MET 438 HE3 -0.63 0.01 -0.27 -0.04 2.10 1.17 1pn0B1 ASP 439 H 0.03 0.08 -0.14 -0.55 8.40 7.82 1pn0B1 ASP 439 HA 0.04 0.14 0.50 -0.75 4.63 4.56 1pn0B1 ASP 439 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 1pn0B1 ASP 439 HB3 0.02 0.05 -0.04 -0.04 2.70 2.70 1pn0B1 VAL 440 H 0.05 0.06 -0.25 -0.55 8.24 7.55 1pn0B1 VAL 440 HA 0.05 0.07 0.42 -0.75 4.13 3.92 1pn0B1 VAL 440 HB 0.06 0.10 0.13 -0.04 2.12 2.38 1pn0B1 VAL 440 HG13 0.08 0.02 -0.11 -0.04 0.97 0.91 1pn0B1 VAL 440 HG23 0.04 -0.00 0.03 -0.04 0.95 0.97 1pn0B1 PHE 441 H 0.18 0.44 -0.29 -0.55 8.34 8.11 1pn0B1 PHE 441 HA 0.05 0.02 0.28 -0.75 4.62 4.22 1pn0B1 PHE 441 HB2 -0.10 0.06 -0.02 -0.04 3.15 3.05 1pn0B1 PHE 441 HB3 -0.07 0.06 0.09 -0.04 3.06 3.10 1pn0B1 PHE 441 HD2 -0.05 -0.02 -0.12 -0.04 7.28 7.05 1pn0B1 PHE 441 HE2 -0.52 -0.01 -0.10 -0.04 7.38 6.71 1pn0B1 PHE 441 HZ -1.46 0.00 -0.06 -0.04 7.32 5.76 1pn0B1 LYS 442 H 0.11 0.51 -0.19 -0.55 8.42 8.30 1pn0B1 LYS 442 HA -0.07 0.03 0.33 -0.75 4.32 3.86 1pn0B1 LYS 442 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 1pn0B1 LYS 442 HB3 0.03 0.06 0.14 -0.04 1.79 1.99 1pn0B1 LYS 442 HG2 -0.01 -0.04 -0.26 -0.04 1.46 1.11 1pn0B1 LYS 442 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1pn0B1 LYS 442 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 1pn0B1 LYS 442 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1pn0B1 LYS 442 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1pn0B1 LYS 442 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.87 1pn0B1 GLU 443 H 0.03 0.54 -0.19 -0.55 8.60 8.43 1pn0B1 GLU 443 HA 0.01 0.00 0.38 -0.75 4.29 3.93 1pn0B1 GLU 443 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 1pn0B1 GLU 443 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 1pn0B1 GLU 443 HG2 0.02 0.23 0.09 -0.04 2.34 2.64 1pn0B1 GLU 443 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1pn0B1 ALA 444 H 0.05 0.62 -0.24 -0.55 8.40 8.28 1pn0B1 ALA 444 HA 0.05 -0.02 0.39 -0.75 4.34 4.00 1pn0B1 ALA 444 HB3 0.15 0.02 0.05 -0.04 1.41 1.58 1pn0B1 PHE 445 H 0.03 0.55 -0.26 -0.55 8.34 8.11 1pn0B1 PHE 445 HA -0.23 -0.01 0.37 -0.75 4.62 4.00 1pn0B1 PHE 445 HB2 -0.41 0.16 0.11 -0.04 3.15 2.96 1pn0B1 PHE 445 HB3 -0.14 0.03 0.03 -0.04 3.06 2.94 1pn0B1 PHE 445 HD2 -0.32 -0.03 -0.06 -0.04 7.28 6.83 1pn0B1 PHE 445 HE2 0.19 -0.01 -0.08 -0.04 7.38 7.45 1pn0B1 PHE 445 HZ 0.35 0.03 -0.08 -0.04 7.32 7.58 1pn0B1 VAL 446 H 0.06 0.60 -0.05 -0.55 8.24 8.30 1pn0B1 VAL 446 HA 0.01 0.05 0.33 -0.75 4.13 3.76 1pn0B1 VAL 446 HB 0.00 0.06 0.16 -0.04 2.12 2.30 1pn0B1 VAL 446 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1pn0B1 VAL 446 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1pn0B1 LYS 447 H 0.01 0.66 -0.04 -0.55 8.42 8.49 1pn0B1 LYS 447 HA -0.02 0.02 0.48 -0.75 4.32 4.05 1pn0B1 LYS 447 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1pn0B1 LYS 447 HB3 -0.01 0.08 0.14 -0.04 1.79 1.97 1pn0B1 LYS 447 HG2 -0.05 -0.02 -0.21 -0.04 1.46 1.13 1pn0B1 LYS 447 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1pn0B1 LYS 447 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1pn0B1 LYS 447 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1pn0B1 LYS 447 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1pn0B1 LYS 447 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1pn0B1 GLY 448 H -0.05 0.68 -0.22 -0.55 8.43 8.30 1pn0B1 GLY 448 HA2 -0.46 -0.08 0.43 -0.51 4.01 3.39 1pn0B1 GLY 448 HA3 -0.18 0.11 0.31 -0.51 4.01 3.74 1pn0B1 ASN 449 H 0.00 0.57 -0.32 -0.55 8.53 8.24 1pn0B1 ASN 449 HA 0.01 -0.03 0.38 -0.75 4.76 4.36 1pn0B1 ASN 449 HB2 0.00 0.18 0.10 -0.04 2.88 3.12 1pn0B1 ASN 449 HB3 -0.00 -0.13 -0.02 -0.04 2.79 2.60 1pn0B1 ASN 449 HD21 -0.11 -0.08 -0.13 -0.04 7.03 6.66 1pn0B1 ASN 449 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.55 1pn0B1 GLU 450 H -0.05 0.43 -0.29 -0.55 8.60 8.15 1pn0B1 GLU 450 HA -0.04 0.03 0.57 -0.75 4.29 4.09 1pn0B1 GLU 450 HB2 -0.03 0.03 0.13 -0.04 2.09 2.17 1pn0B1 GLU 450 HB3 -0.03 0.11 0.16 -0.04 1.99 2.18 1pn0B1 GLU 450 HG2 -0.03 -0.07 -0.20 -0.04 2.34 1.99 1pn0B1 GLU 450 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.28 1pn0B1 PHE 451 H -0.04 0.38 -0.03 -0.55 8.34 8.09 1pn0B1 PHE 451 HA -0.13 -0.01 0.38 -0.75 4.62 4.11 1pn0B1 PHE 451 HB2 -0.33 0.02 0.09 -0.04 3.15 2.90 1pn0B1 PHE 451 HB3 -0.73 0.10 0.17 -0.04 3.06 2.56 1pn0B1 PHE 451 HD2 -0.43 0.03 -0.14 -0.04 7.28 6.70 1pn0B1 PHE 451 HE2 -0.20 -0.02 -0.09 -0.04 7.38 7.03 1pn0B1 PHE 451 HZ -0.85 0.02 -0.16 -0.04 7.32 6.28 1pn0B1 ALA 452 H -0.14 0.91 -0.04 -0.55 8.40 8.59 1pn0B1 ALA 452 HA -0.07 -0.03 0.31 -0.75 4.34 3.79 1pn0B1 ALA 452 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1pn0B1 SER 453 H -0.09 0.45 -0.48 -0.55 8.46 7.80 1pn0B1 SER 453 HA -0.04 -0.10 0.51 -0.75 4.49 4.11 1pn0B1 SER 453 HB2 -0.04 -0.13 0.15 -0.04 3.95 3.89 1pn0B1 SER 453 HB3 -0.04 0.23 0.22 -0.04 3.93 4.30 1pn0B1 GLY 454 H -0.21 0.64 -0.39 -0.55 8.43 7.93 1pn0B1 GLY 454 HA2 -0.23 0.09 0.31 -0.51 4.01 3.67 1pn0B1 GLY 454 HA3 -0.14 -0.02 0.44 -0.51 4.01 3.77 1pn0B1 THR 455 H -0.11 0.13 -0.37 -0.55 8.28 7.39 1pn0B1 THR 455 HA -0.09 0.17 0.63 -0.75 4.39 4.34 1pn0B1 THR 455 HB -0.07 0.10 0.13 -0.04 4.32 4.43 1pn0B1 THR 455 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 1pn0B1 ALA 456 H -0.11 0.05 -0.17 -0.55 8.40 7.62 1pn0B1 ALA 456 HA -0.04 0.26 0.64 -0.75 4.34 4.43 1pn0B1 ALA 456 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1pn0B1 ILE 457 H -0.10 0.06 -0.36 -0.55 8.25 7.31 1pn0B1 ILE 457 HA -0.02 -0.03 0.31 -0.75 4.18 3.69 1pn0B1 ILE 457 HB -0.15 0.03 0.02 -0.04 1.89 1.75 1pn0B1 ILE 457 HG12 -0.17 -0.02 -0.02 -0.04 1.49 1.24 1pn0B1 ILE 457 HG13 -0.22 -0.10 -0.05 -0.04 1.21 0.81 1pn0B1 ILE 457 HG23 -0.70 0.01 -0.19 -0.04 0.93 0.00 1pn0B1 ILE 457 HD13 -0.64 0.01 -0.00 -0.04 0.88 0.20 1pn0B1 ASN 458 H -0.03 0.12 0.05 -0.55 8.53 8.12 1pn0B1 ASN 458 HA -0.04 0.30 0.50 -0.75 4.76 4.75 1pn0B1 ASN 458 HB2 0.00 0.07 -0.15 -0.04 2.88 2.76 1pn0B1 ASN 458 HB3 0.02 -0.10 0.09 -0.04 2.79 2.76 1pn0B1 ASN 458 HD21 0.03 -0.01 -0.10 -0.04 7.03 6.91 1pn0B1 ASN 458 HD22 0.02 -0.04 -0.09 -0.04 7.74 7.58 1pn0B1 TYR 459 H -0.07 0.69 0.13 -0.55 8.29 8.49 1pn0B1 TYR 459 HA 0.00 -0.01 0.51 -0.75 4.56 4.31 1pn0B1 TYR 459 HB2 0.01 -0.01 0.11 -0.04 3.06 3.12 1pn0B1 TYR 459 HB3 -0.01 0.05 -0.01 -0.04 2.98 2.96 1pn0B1 TYR 459 HD2 -0.13 0.02 -0.02 -0.04 7.15 6.98 1pn0B1 TYR 459 HE2 -0.79 0.01 -0.10 -0.04 6.85 5.93 1pn0B1 ASP 460 H 0.13 0.10 0.18 -0.55 8.40 8.26 1pn0B1 ASP 460 HA 0.07 0.04 0.45 -0.75 4.63 4.44 1pn0B1 ASP 460 HB2 0.04 0.02 0.10 -0.04 2.71 2.82 1pn0B1 ASP 460 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 1pn0B1 GLU 461 H 0.05 0.03 0.15 -0.55 8.60 8.29 1pn0B1 GLU 461 HA 0.07 0.15 0.42 -0.75 4.29 4.17 1pn0B1 GLU 461 HB2 0.04 -0.05 0.18 -0.04 2.09 2.21 1pn0B1 GLU 461 HB3 0.03 -0.03 0.17 -0.04 1.99 2.12 1pn0B1 GLU 461 HG2 0.03 0.02 -0.14 -0.04 2.34 2.22 1pn0B1 GLU 461 HG3 0.05 0.31 0.27 -0.04 2.34 2.93 1pn0B1 ASN 462 H 0.06 0.51 0.37 -0.55 8.53 8.93 1pn0B1 ASN 462 HA 0.02 0.09 0.52 -0.75 4.76 4.64 1pn0B1 ASN 462 HB2 -0.01 -0.15 0.16 -0.04 2.88 2.84 1pn0B1 ASN 462 HB3 -0.00 0.22 -0.20 -0.04 2.79 2.77 1pn0B1 ASN 462 HD21 -0.08 -0.00 -0.11 -0.04 7.03 6.79 1pn0B1 ASN 462 HD22 -0.06 0.03 -0.13 -0.04 7.74 7.53 1pn0B1 LEU 463 H 0.00 0.16 0.12 -0.55 8.37 8.10 1pn0B1 LEU 463 HA -0.00 0.09 0.25 -0.75 4.35 3.93 1pn0B1 LEU 463 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 1pn0B1 LEU 463 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 1pn0B1 LEU 463 HG -0.06 0.04 -0.22 -0.04 1.64 1.37 1pn0B1 LEU 463 HD13 -0.05 0.04 0.05 -0.04 0.93 0.94 1pn0B1 LEU 463 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 1pn0B1 VAL 464 H 0.06 0.00 -0.32 -0.55 8.24 7.44 1pn0B1 VAL 464 HA 0.07 0.31 0.87 -0.75 4.13 4.63 1pn0B1 VAL 464 HB 0.44 0.01 0.11 -0.04 2.12 2.65 1pn0B1 VAL 464 HG13 0.14 0.00 -0.12 -0.04 0.97 0.95 1pn0B1 VAL 464 HG23 0.18 -0.02 -0.10 -0.04 0.95 0.98 1pn0B1 THR 465 H 0.15 0.52 -0.35 -0.55 8.28 8.04 1pn0B1 THR 465 HA 0.18 0.16 0.83 -0.75 4.39 4.80 1pn0B1 THR 465 HB 0.11 -0.16 0.11 -0.04 4.32 4.33 1pn0B1 THR 465 HG23 0.15 0.04 -0.19 -0.04 1.22 1.18 1pn0B1 ASP 466 H 0.08 0.71 0.20 -0.55 8.40 8.84 1pn0B1 ASP 466 HA 0.09 0.06 0.74 -0.75 4.63 4.76 1pn0B1 ASP 466 HB2 0.28 0.10 -0.03 -0.04 2.71 3.02 1pn0B1 ASP 466 HB3 0.03 0.09 0.24 -0.04 2.70 3.02 1pn0B1 LYS 467 H 0.05 0.20 0.22 -0.55 8.42 8.32 1pn0B1 LYS 467 HA 0.02 0.15 0.63 -0.75 4.32 4.37 1pn0B1 LYS 467 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1pn0B1 LYS 467 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 1pn0B1 LYS 467 HG2 0.04 0.03 -0.18 -0.04 1.46 1.30 1pn0B1 LYS 467 HG3 0.05 0.00 -0.16 -0.04 1.46 1.32 1pn0B1 LYS 467 HD2 0.04 -0.11 0.02 -0.04 1.69 1.60 1pn0B1 LYS 467 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1pn0B1 LYS 467 HE2 0.07 0.17 -0.27 -0.04 2.99 2.91 1pn0B1 LYS 467 HE3 0.07 -0.04 -0.17 -0.04 2.99 2.82 1pn0B1 LYS 468 H 0.03 0.08 0.11 -0.55 8.42 8.08 1pn0B1 LYS 468 HA 0.02 0.10 0.32 -0.75 4.32 4.00 1pn0B1 LYS 468 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1pn0B1 LYS 468 HB3 0.02 0.04 0.03 -0.04 1.79 1.83 1pn0B1 LYS 468 HG2 0.02 0.03 0.06 -0.04 1.46 1.52 1pn0B1 LYS 468 HG3 0.02 -0.06 0.10 -0.04 1.46 1.49 1pn0B1 LYS 468 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1pn0B1 LYS 468 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1pn0B1 LYS 468 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1pn0B1 LYS 468 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1pn0B1 SER 469 H 0.02 0.03 -0.42 -0.55 8.46 7.54 1pn0B1 SER 469 HA 0.01 0.12 0.42 -0.75 4.49 4.29 1pn0B1 SER 469 HB2 0.02 0.07 -0.08 -0.04 3.95 3.92 1pn0B1 SER 469 HB3 0.02 -0.06 0.09 -0.04 3.93 3.95 1pn0B1 SER 470 H 0.01 0.35 -0.46 -0.55 8.46 7.81 1pn0B1 SER 470 HA -0.01 0.21 0.74 -0.75 4.49 4.67 1pn0B1 SER 470 HB2 -0.00 0.11 0.20 -0.04 3.95 4.22 1pn0B1 SER 470 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.90 1pn0B1 LYS 471 H -0.02 0.62 0.23 -0.55 8.42 8.70 1pn0B1 LYS 471 HA -0.01 0.14 0.80 -0.75 4.32 4.50 1pn0B1 LYS 471 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.96 1pn0B1 LYS 471 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.77 1pn0B1 LYS 471 HG2 -0.00 0.06 0.01 -0.04 1.46 1.48 1pn0B1 LYS 471 HG3 -0.01 0.10 -0.06 -0.04 1.46 1.46 1pn0B1 LYS 471 HD2 -0.01 -0.13 0.04 -0.04 1.69 1.55 1pn0B1 LYS 471 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1pn0B1 LYS 471 HE2 -0.00 0.06 -0.00 -0.04 2.99 3.00 1pn0B1 LYS 471 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1pn0B1 GLN 472 H -0.01 0.31 -0.09 -0.55 8.47 8.14 1pn0B1 GLN 472 HA -0.02 0.10 0.16 -0.75 4.36 3.85 1pn0B1 GLN 472 HB2 -0.00 0.05 0.06 -0.04 2.15 2.21 1pn0B1 GLN 472 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.98 1pn0B1 GLN 472 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 1pn0B1 GLN 472 HG3 -0.01 0.04 -0.16 -0.04 2.39 2.22 1pn0B1 GLN 472 HE21 -0.01 0.42 -0.11 -0.04 6.97 7.22 1pn0B1 GLN 472 HE22 -0.02 0.07 -0.10 -0.04 7.69 7.60 1pn0B1 GLU 473 H -0.01 0.05 -0.31 -0.55 8.60 7.78 1pn0B1 GLU 473 HA -0.02 0.12 0.34 -0.75 4.29 3.97 1pn0B1 GLU 473 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 1pn0B1 GLU 473 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1pn0B1 GLU 473 HG2 -0.01 0.07 -0.32 -0.04 2.34 2.03 1pn0B1 GLU 473 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.22 1pn0B1 LEU 474 H -0.03 0.47 -0.48 -0.55 8.37 7.79 1pn0B1 LEU 474 HA -0.04 0.03 0.62 -0.75 4.35 4.21 1pn0B1 LEU 474 HB2 -0.04 0.13 -0.00 -0.04 1.64 1.68 1pn0B1 LEU 474 HB3 -0.05 0.01 0.11 -0.04 1.64 1.67 1pn0B1 LEU 474 HG -0.02 -0.04 -0.04 -0.04 1.64 1.50 1pn0B1 LEU 474 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.70 1pn0B1 LEU 474 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1pn0B1 ALA 475 H -0.06 0.43 -0.38 -0.55 8.40 7.84 1pn0B1 ALA 475 HA -0.17 0.12 0.26 -0.75 4.34 3.80 1pn0B1 ALA 475 HB3 -0.16 -0.00 -0.03 -0.04 1.41 1.18 1pn0B1 LYS 476 H -0.06 0.60 0.09 -0.55 8.42 8.49 1pn0B1 LYS 476 HA -0.03 0.07 0.20 -0.75 4.32 3.82 1pn0B1 LYS 476 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.90 1pn0B1 LYS 476 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.72 1pn0B1 LYS 476 HG2 -0.02 -0.10 0.05 -0.04 1.46 1.35 1pn0B1 LYS 476 HG3 -0.03 0.24 0.09 -0.04 1.46 1.72 1pn0B1 LYS 476 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1pn0B1 LYS 476 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1pn0B1 LYS 476 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.89 1pn0B1 LYS 476 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.90 1pn0B1 ASN 477 H -0.03 0.42 -0.39 -0.55 8.53 7.99 1pn0B1 ASN 477 HA -0.02 0.15 0.89 -0.75 4.76 5.03 1pn0B1 ASN 477 HB2 0.01 0.02 -0.15 -0.04 2.88 2.72 1pn0B1 ASN 477 HB3 -0.03 -0.02 0.19 -0.04 2.79 2.90 1pn0B1 ASN 477 HD21 -0.03 -0.11 -0.08 -0.04 7.03 6.77 1pn0B1 ASN 477 HD22 -0.03 0.27 -0.19 -0.04 7.74 7.75 1pn0B1 CYS 478 H -0.02 0.55 -0.42 -0.55 8.50 8.05 1pn0B1 CYS 478 HA -0.01 0.14 0.58 -0.75 4.58 4.54 1pn0B1 CYS 478 HB2 -0.04 0.03 0.13 -0.04 2.97 3.05 1pn0B1 CYS 478 HB3 0.07 -0.07 0.07 -0.04 2.97 2.99 1pn0B1 VAL 479 H -0.00 0.17 -0.23 -0.55 8.24 7.63 1pn0B1 VAL 479 HA 0.01 0.01 0.33 -0.75 4.13 3.73 1pn0B1 VAL 479 HB 0.01 -0.00 0.03 -0.04 2.12 2.12 1pn0B1 VAL 479 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 1pn0B1 VAL 479 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.91 1pn0B1 VAL 480 H 0.02 0.04 0.12 -0.55 8.24 7.88 1pn0B1 VAL 480 HA 0.06 0.06 0.17 -0.75 4.13 3.66 1pn0B1 VAL 480 HB 0.03 -0.06 -0.00 -0.04 2.12 2.05 1pn0B1 VAL 480 HG13 0.05 0.01 -0.44 -0.04 0.97 0.54 1pn0B1 VAL 480 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.78 1pn0B1 GLY 481 H 0.13 0.72 0.23 -0.55 8.43 8.97 1pn0B1 GLY 481 HA2 0.22 -0.05 0.31 -0.51 4.01 3.98 1pn0B1 GLY 481 HA3 0.12 0.24 0.70 -0.51 4.01 4.56 1pn0B1 THR 482 H 0.09 0.54 -0.11 -0.55 8.28 8.25 1pn0B1 THR 482 HA 0.08 0.35 0.91 -0.75 4.39 4.98 1pn0B1 THR 482 HB -0.02 0.01 0.11 -0.04 4.32 4.38 1pn0B1 THR 482 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1pn0B1 ARG 483 H -0.16 0.19 0.13 -0.55 8.46 8.07 1pn0B1 ARG 483 HA -0.69 0.03 0.48 -0.75 4.34 3.40 1pn0B1 ARG 483 HB2 -0.42 0.10 0.02 -0.04 1.90 1.56 1pn0B1 ARG 483 HB3 -0.82 -0.03 0.06 -0.04 1.80 0.96 1pn0B1 ARG 483 HG2 -0.18 -0.07 0.04 -0.04 1.67 1.41 1pn0B1 ARG 483 HG3 -0.16 0.06 0.12 -0.04 1.67 1.65 1pn0B1 ARG 483 HD2 -0.10 -0.05 -0.40 -0.04 3.22 2.63 1pn0B1 ARG 483 HD3 -0.11 0.17 -0.47 -0.04 3.22 2.77 1pn0B1 PHE 484 H 0.00 0.72 0.37 -0.55 8.34 8.89 1pn0B1 PHE 484 HA 0.02 0.05 0.61 -0.75 4.62 4.55 1pn0B1 PHE 484 HB2 -0.03 -0.06 -0.04 -0.04 3.15 2.98 1pn0B1 PHE 484 HB3 -0.02 0.04 0.09 -0.04 3.06 3.13 1pn0B1 PHE 484 HD2 0.06 -0.03 -0.21 -0.04 7.28 7.06 1pn0B1 PHE 484 HE2 0.05 -0.07 -0.15 -0.04 7.38 7.17 1pn0B1 PHE 484 HZ -0.97 -0.07 -0.13 -0.04 7.32 6.11 1pn0B1 LYS 485 H -0.24 0.20 0.15 -0.55 8.42 7.98 1pn0B1 LYS 485 HA -0.05 -0.01 0.36 -0.75 4.32 3.87 1pn0B1 LYS 485 HB2 -0.09 0.08 0.09 -0.04 1.87 1.91 1pn0B1 LYS 485 HB3 -0.11 0.02 0.10 -0.04 1.79 1.76 1pn0B1 LYS 485 HG2 -0.15 0.21 -0.15 -0.04 1.46 1.33 1pn0B1 LYS 485 HG3 -0.09 -0.12 0.06 -0.04 1.46 1.27 1pn0B1 LYS 485 HD2 -0.09 0.02 0.03 -0.04 1.69 1.60 1pn0B1 LYS 485 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.47 1pn0B1 LYS 485 HE2 -0.13 -0.07 -0.07 -0.04 2.99 2.68 1pn0B1 LYS 485 HE3 -0.09 0.05 -0.13 -0.04 2.99 2.78 1pn0B1 SER 486 H 0.01 0.07 0.16 -0.55 8.46 8.15 1pn0B1 SER 486 HA 0.29 0.05 0.52 -0.75 4.49 4.60 1pn0B1 SER 486 HB2 0.03 0.09 0.14 -0.04 3.95 4.17 1pn0B1 SER 486 HB3 -0.06 -0.00 0.07 -0.04 3.93 3.90 1pn0B1 GLN 487 H 0.09 0.17 0.21 -0.55 8.47 8.40 1pn0B1 GLN 487 HA -0.34 0.20 0.51 -0.75 4.36 3.98 1pn0B1 GLN 487 HB2 -1.80 -0.07 -0.03 -0.04 2.15 0.21 1pn0B1 GLN 487 HB3 -0.80 0.02 0.08 -0.04 2.02 1.28 1pn0B1 GLN 487 HG2 -1.37 0.10 -0.54 -0.04 2.40 0.56 1pn0B1 GLN 487 HG3 -2.47 -0.01 -0.12 -0.04 2.39 -0.25 1pn0B1 GLN 487 HE21 -0.32 0.00 -0.07 -0.04 6.97 6.54 1pn0B1 GLN 487 HE22 -0.56 0.04 -0.22 -0.04 7.69 6.91 1pn0B1 PRO 488 HA -0.67 0.14 0.70 -0.51 4.44 4.10 1pn0B1 PRO 488 HB2 -0.29 -0.00 0.01 -0.04 2.28 1.96 1pn0B1 PRO 488 HB3 -1.56 0.03 0.01 -0.04 2.02 0.46 1pn0B1 PRO 488 HG2 0.07 0.09 0.03 -0.04 2.03 2.18 1pn0B1 PRO 488 HG3 -0.29 0.00 -0.01 -0.04 2.03 1.69 1pn0B1 PRO 488 HD2 -0.22 0.14 0.16 -0.04 3.68 3.73 1pn0B1 PRO 488 HD3 -0.17 0.17 0.12 -0.04 3.65 3.73 1pn0B1 VAL 489 H -0.50 0.70 0.46 -0.55 8.24 8.34 1pn0B1 VAL 489 HA -0.13 0.14 0.77 -0.75 4.13 4.16 1pn0B1 VAL 489 HB 0.05 -0.06 0.01 -0.04 2.12 2.08 1pn0B1 VAL 489 HG13 0.08 0.01 -0.28 -0.04 0.97 0.74 1pn0B1 VAL 489 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 1pn0B1 VAL 490 H -0.04 0.66 0.34 -0.55 8.24 8.65 1pn0B1 VAL 490 HA 0.01 0.28 0.87 -0.75 4.13 4.54 1pn0B1 VAL 490 HB -0.13 -0.07 0.11 -0.04 2.12 1.99 1pn0B1 VAL 490 HG13 -0.09 0.03 -0.30 -0.04 0.97 0.57 1pn0B1 VAL 490 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 1pn0B1 ARG 491 H 0.11 0.75 0.18 -0.55 8.46 8.95 1pn0B1 ARG 491 HA -0.01 0.11 0.67 -0.75 4.34 4.36 1pn0B1 ARG 491 HB2 0.21 0.11 0.13 -0.04 1.90 2.31 1pn0B1 ARG 491 HB3 0.09 -0.19 0.22 -0.04 1.80 1.88 1pn0B1 ARG 491 HG2 -0.01 -0.22 0.01 -0.04 1.67 1.41 1pn0B1 ARG 491 HG3 -0.36 0.10 0.15 -0.04 1.67 1.52 1pn0B1 ARG 491 HD2 0.03 0.15 0.09 -0.04 3.22 3.46 1pn0B1 ARG 491 HD3 0.21 0.04 0.01 -0.04 3.22 3.44 1pn0B1 HIS 492 H -0.08 0.66 0.44 -0.55 8.41 8.89 1pn0B1 HIS 492 HA -0.01 0.04 0.19 -0.75 4.63 4.09 1pn0B1 HIS 492 HB2 -0.03 0.03 -0.13 -0.04 3.26 3.09 1pn0B1 HIS 492 HB3 -0.02 -0.01 0.06 -0.04 3.20 3.20 1pn0B1 HIS 492 HD2 0.04 0.03 -0.10 -0.04 6.97 6.90 1pn0B1 HIS 492 HE1 0.10 0.01 -0.26 -0.04 7.75 7.55 1pn0B1 SER 493 H 0.10 0.15 -0.02 -0.55 8.46 8.14 1pn0B1 SER 493 HA 0.19 0.04 0.32 -0.75 4.49 4.29 1pn0B1 SER 493 HB2 0.06 0.03 0.06 -0.04 3.95 4.06 1pn0B1 SER 493 HB3 0.26 0.02 0.20 -0.04 3.93 4.37 1pn0B1 GLU 494 H 0.08 -0.02 -0.14 -0.55 8.60 7.98 1pn0B1 GLU 494 HA 0.10 0.31 1.00 -0.75 4.29 4.95 1pn0B1 GLU 494 HB2 0.09 0.03 0.12 -0.04 2.09 2.29 1pn0B1 GLU 494 HB3 0.06 0.01 -0.09 -0.04 1.99 1.92 1pn0B1 GLU 494 HG2 0.12 -0.04 -0.32 -0.04 2.34 2.06 1pn0B1 GLU 494 HG3 0.09 0.04 -0.05 -0.04 2.34 2.37 1pn0B1 GLY 495 H 0.06 0.36 -0.02 -0.55 8.43 8.28 1pn0B1 GLY 495 HA2 -0.02 0.05 0.23 -0.51 4.01 3.76 1pn0B1 GLY 495 HA3 0.07 0.08 0.60 -0.51 4.01 4.26 1pn0B1 LEU 496 H 0.11 0.02 -0.01 -0.55 8.37 7.94 1pn0B1 LEU 496 HA 0.22 0.10 0.57 -0.75 4.35 4.48 1pn0B1 LEU 496 HB2 0.13 0.02 0.03 -0.04 1.64 1.78 1pn0B1 LEU 496 HB3 0.12 -0.10 0.13 -0.04 1.64 1.75 1pn0B1 LEU 496 HG 0.15 0.19 -0.51 -0.04 1.64 1.42 1pn0B1 LEU 496 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 1pn0B1 LEU 496 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1pn0B1 TRP 497 H 0.38 0.13 0.24 -0.55 7.97 8.16 1pn0B1 TRP 497 HA -0.04 0.22 0.72 -0.75 4.62 4.77 1pn0B1 TRP 497 HB2 0.05 -0.05 0.10 -0.04 3.23 3.29 1pn0B1 TRP 497 HB3 0.04 -0.03 0.14 -0.04 3.23 3.35 1pn0B1 TRP 497 HD1 -0.13 0.03 -0.11 -0.04 7.22 6.97 1pn0B1 TRP 497 HE1 -0.25 0.05 -0.09 -0.04 10.20 9.87 1pn0B1 TRP 497 HE3 -0.23 -0.01 -0.28 -0.04 7.59 7.03 1pn0B1 TRP 497 HZ2 -0.28 0.03 -0.06 -0.04 7.44 7.09 1pn0B1 TRP 497 HZ3 -0.27 -0.01 -0.09 -0.04 7.13 6.72 1pn0B1 TRP 497 HH2 -0.21 0.02 -0.07 -0.04 7.19 6.88 1pn0B1 MET 498 H -0.61 0.65 0.42 -0.55 8.47 8.38 1pn0B1 MET 498 HA -0.37 0.10 0.62 -0.75 4.52 4.12 1pn0B1 MET 498 HB2 -0.10 0.02 -0.04 -0.04 2.15 2.00 1pn0B1 MET 498 HB3 -0.01 0.08 -0.25 -0.04 2.03 1.81 1pn0B1 MET 498 HG2 0.01 0.12 -0.13 -0.04 2.63 2.59 1pn0B1 MET 498 HG3 -0.09 -0.08 -0.25 -0.04 2.56 2.11 1pn0B1 MET 498 HE3 -0.09 0.02 -0.20 -0.04 2.10 1.78 1pn0B1 HIS 499 H -0.33 0.18 0.10 -0.55 8.41 7.81 1pn0B1 HIS 499 HA -0.38 0.09 0.53 -0.75 4.63 4.12 1pn0B1 HIS 499 HB2 -0.17 0.02 0.12 -0.04 3.26 3.18 1pn0B1 HIS 499 HB3 -0.18 -0.05 -0.03 -0.04 3.20 2.90 1pn0B1 HIS 499 HD2 -0.10 0.02 0.00 -0.04 6.97 6.85 1pn0B1 HIS 499 HE1 0.02 0.05 -0.06 -0.04 7.75 7.72 1pn0B1 PHE 500 H 0.05 0.61 0.21 -0.55 8.34 8.66 1pn0B1 PHE 500 HA -0.19 0.08 0.25 -0.75 4.62 4.00 1pn0B1 PHE 500 HB2 0.07 0.08 0.07 -0.04 3.15 3.33 1pn0B1 PHE 500 HB3 0.28 -0.09 0.09 -0.04 3.06 3.30 1pn0B1 PHE 500 HD2 -0.10 -0.01 -0.17 -0.04 7.28 6.96 1pn0B1 PHE 500 HE2 -0.58 0.04 -0.18 -0.04 7.38 6.62 1pn0B1 PHE 500 HZ -0.30 0.05 -0.17 -0.04 7.32 6.86 1pn0B1 GLY 501 H 0.08 -0.01 -0.25 -0.55 8.43 7.70 1pn0B1 GLY 501 HA2 -0.03 0.16 0.33 -0.51 4.01 3.96 1pn0B1 GLY 501 HA3 0.01 0.01 0.23 -0.51 4.01 3.75 1pn0B1 ASP 502 H -0.09 0.33 -0.47 -0.55 8.40 7.63 1pn0B1 ASP 502 HA -0.05 0.05 0.27 -0.75 4.63 4.15 1pn0B1 ASP 502 HB2 -0.08 0.12 -0.01 -0.04 2.71 2.69 1pn0B1 ASP 502 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.58 1pn0B1 ARG 503 H -0.41 0.43 -0.41 -0.55 8.46 7.52 1pn0B1 ARG 503 HA -0.22 0.06 0.48 -0.75 4.34 3.91 1pn0B1 ARG 503 HB2 -0.47 -0.12 0.01 -0.04 1.90 1.27 1pn0B1 ARG 503 HB3 -1.13 0.19 0.04 -0.04 1.80 0.87 1pn0B1 ARG 503 HG2 -0.41 -0.06 -0.08 -0.04 1.67 1.08 1pn0B1 ARG 503 HG3 -0.41 0.04 -0.14 -0.04 1.67 1.12 1pn0B1 ARG 503 HD2 -0.18 0.02 0.15 -0.04 3.22 3.16 1pn0B1 ARG 503 HD3 -0.07 -0.10 0.02 -0.04 3.22 3.03 1pn0B1 LEU 504 H -0.28 0.35 -0.45 -0.55 8.37 7.45 1pn0B1 LEU 504 HA -0.21 0.13 0.43 -0.75 4.35 3.94 1pn0B1 LEU 504 HB2 -0.12 0.06 0.13 -0.04 1.64 1.68 1pn0B1 LEU 504 HB3 -0.13 0.02 0.05 -0.04 1.64 1.54 1pn0B1 LEU 504 HG -0.44 -0.02 -0.10 -0.04 1.64 1.05 1pn0B1 LEU 504 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1pn0B1 LEU 504 HD23 -0.25 0.01 -0.20 -0.04 0.89 0.41 1pn0B1 VAL 505 H -0.13 0.39 -0.30 -0.55 8.24 7.64 1pn0B1 VAL 505 HA -0.06 0.01 0.36 -0.75 4.13 3.69 1pn0B1 VAL 505 HB -0.08 -0.03 0.07 -0.04 2.12 2.04 1pn0B1 VAL 505 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.71 1pn0B1 VAL 505 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1pn0B1 THR 506 H -0.02 0.60 0.36 -0.55 8.28 8.68 1pn0B1 THR 506 HA -0.09 0.10 0.59 -0.75 4.39 4.23 1pn0B1 THR 506 HB 0.07 0.03 0.11 -0.04 4.32 4.49 1pn0B1 THR 506 HG23 -0.14 0.02 -0.06 -0.04 1.22 0.99 1pn0B1 ASP 507 H -0.11 0.06 0.29 -0.55 8.40 8.09 1pn0B1 ASP 507 HA -0.14 0.14 0.64 -0.75 4.63 4.52 1pn0B1 ASP 507 HB2 -0.11 0.01 0.16 -0.04 2.71 2.73 1pn0B1 ASP 507 HB3 -0.08 0.08 -0.21 -0.04 2.70 2.45 1pn0B1 GLY 508 H -0.10 0.07 0.15 -0.55 8.43 8.01 1pn0B1 GLY 508 HA2 0.15 -0.06 0.32 -0.51 4.01 3.91 1pn0B1 GLY 508 HA3 0.03 0.23 0.71 -0.51 4.01 4.48 1pn0B1 ARG 509 H -0.07 -0.02 -0.19 -0.55 8.46 7.63 1pn0B1 ARG 509 HA 0.09 0.28 0.64 -0.75 4.34 4.60 1pn0B1 ARG 509 HB2 -0.04 -0.07 -0.01 -0.04 1.90 1.73 1pn0B1 ARG 509 HB3 0.03 0.09 -0.16 -0.04 1.80 1.73 1pn0B1 ARG 509 HG2 0.03 0.13 -0.38 -0.04 1.67 1.41 1pn0B1 ARG 509 HG3 -0.01 -0.04 -0.16 -0.04 1.67 1.42 1pn0B1 ARG 509 HD2 0.03 0.08 -0.21 -0.04 3.22 3.08 1pn0B1 ARG 509 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1pn0B1 PHE 510 H 0.38 0.36 0.31 -0.55 8.34 8.83 1pn0B1 PHE 510 HA -0.07 0.11 0.67 -0.75 4.62 4.58 1pn0B1 PHE 510 HB2 0.19 0.00 0.12 -0.04 3.15 3.43 1pn0B1 PHE 510 HB3 0.30 -0.02 0.02 -0.04 3.06 3.32 1pn0B1 PHE 510 HD2 0.13 0.07 -0.02 -0.04 7.28 7.42 1pn0B1 PHE 510 HE2 0.20 0.02 -0.03 -0.04 7.38 7.54 1pn0B1 PHE 510 HZ 0.27 -0.03 -0.02 -0.04 7.32 7.49 1pn0B1 ARG 511 H 0.10 0.65 0.29 -0.55 8.46 8.96 1pn0B1 ARG 511 HA 0.06 0.25 1.01 -0.75 4.34 4.91 1pn0B1 ARG 511 HB2 -0.11 -0.04 0.04 -0.04 1.90 1.75 1pn0B1 ARG 511 HB3 -0.10 -0.07 -0.14 -0.04 1.80 1.46 1pn0B1 ARG 511 HG2 -0.11 -0.08 -0.11 -0.04 1.67 1.33 1pn0B1 ARG 511 HG3 -0.03 0.14 0.03 -0.04 1.67 1.77 1pn0B1 ARG 511 HD2 -0.06 -0.03 -0.70 -0.04 3.22 2.38 1pn0B1 ARG 511 HD3 -0.13 -0.02 -0.20 -0.04 3.22 2.82 1pn0B1 ILE 512 H 0.07 0.55 0.11 -0.55 8.25 8.43 1pn0B1 ILE 512 HA 0.06 0.15 0.73 -0.75 4.18 4.38 1pn0B1 ILE 512 HB 0.14 -0.01 0.06 -0.04 1.89 2.04 1pn0B1 ILE 512 HG12 0.27 0.01 -0.07 -0.04 1.49 1.66 1pn0B1 ILE 512 HG13 0.19 0.00 -0.33 -0.04 1.21 1.03 1pn0B1 ILE 512 HG23 0.21 -0.03 -0.27 -0.04 0.93 0.81 1pn0B1 ILE 512 HD13 0.21 -0.00 -0.13 -0.04 0.88 0.91 1pn0B1 ILE 513 H -0.14 0.86 0.20 -0.55 8.25 8.62 1pn0B1 ILE 513 HA -0.24 0.26 0.91 -0.75 4.18 4.36 1pn0B1 ILE 513 HB -0.42 -0.08 0.17 -0.04 1.89 1.51 1pn0B1 ILE 513 HG12 -0.40 0.06 -0.10 -0.04 1.49 1.01 1pn0B1 ILE 513 HG13 -0.88 -0.02 -0.11 -0.04 1.21 0.16 1pn0B1 ILE 513 HG23 -1.09 -0.01 -0.20 -0.04 0.93 -0.41 1pn0B1 ILE 513 HD13 -0.15 0.02 -0.18 -0.04 0.88 0.53 1pn0B1 VAL 514 H -0.18 0.91 0.34 -0.55 8.24 8.76 1pn0B1 VAL 514 HA -0.18 0.11 0.84 -0.75 4.13 4.14 1pn0B1 VAL 514 HB -0.03 -0.05 0.18 -0.04 2.12 2.18 1pn0B1 VAL 514 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 1pn0B1 VAL 514 HG23 0.10 0.04 -0.15 -0.04 0.95 0.90 1pn0B1 PHE 515 H -0.01 0.59 0.24 -0.55 8.34 8.61 1pn0B1 PHE 515 HA -0.07 0.25 0.89 -0.75 4.62 4.94 1pn0B1 PHE 515 HB2 -0.17 -0.03 0.31 -0.04 3.15 3.22 1pn0B1 PHE 515 HB3 -0.22 -0.09 0.13 -0.04 3.06 2.84 1pn0B1 PHE 515 HD2 -0.61 -0.00 -0.12 -0.04 7.28 6.51 1pn0B1 PHE 515 HE2 -0.71 -0.00 -0.13 -0.04 7.38 6.50 1pn0B1 PHE 515 HZ -1.58 0.05 -0.12 -0.04 7.32 5.62 1pn0B1 ALA 516 H 0.18 0.45 0.10 -0.55 8.40 8.59 1pn0B1 ALA 516 HA 0.13 0.09 0.27 -0.75 4.34 4.08 1pn0B1 ALA 516 HB3 0.28 -0.02 -0.01 -0.04 1.41 1.62 1pn0B1 GLY 517 H 0.46 0.06 -0.29 -0.55 8.43 8.12 1pn0B1 GLY 517 HA2 0.13 0.10 0.21 -0.51 4.01 3.94 1pn0B1 GLY 517 HA3 0.15 0.22 0.06 -0.51 4.01 3.94 1pn0B1 LYS 518 H 0.05 0.54 0.33 -0.55 8.42 8.79 1pn0B1 LYS 518 HA 0.04 -0.01 0.50 -0.75 4.32 4.10 1pn0B1 LYS 518 HB2 0.01 0.05 0.20 -0.04 1.87 2.08 1pn0B1 LYS 518 HB3 0.02 -0.01 0.33 -0.04 1.79 2.09 1pn0B1 LYS 518 HG2 0.00 -0.16 0.01 -0.04 1.46 1.27 1pn0B1 LYS 518 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1pn0B1 LYS 518 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1pn0B1 LYS 518 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1pn0B1 LYS 518 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1pn0B1 LYS 518 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1pn0B1 ALA 519 H 0.08 0.32 0.15 -0.55 8.40 8.40 1pn0B1 ALA 519 HA -0.03 0.12 0.22 -0.75 4.34 3.90 1pn0B1 ALA 519 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.25 1pn0B1 THR 520 H -0.03 -0.02 -0.40 -0.55 8.28 7.28 1pn0B1 THR 520 HA -0.09 0.18 0.57 -0.75 4.39 4.29 1pn0B1 THR 520 HB -0.03 0.03 0.05 -0.04 4.32 4.33 1pn0B1 THR 520 HG23 -0.04 0.00 -0.06 -0.04 1.22 1.09 1pn0B1 ASP 521 H -0.02 0.46 -0.19 -0.55 8.40 8.11 1pn0B1 ASP 521 HA -0.02 0.07 0.69 -0.75 4.63 4.63 1pn0B1 ASP 521 HB2 -0.00 0.01 0.14 -0.04 2.71 2.82 1pn0B1 ASP 521 HB3 -0.00 0.21 0.24 -0.04 2.70 3.11 1pn0B1 ALA 522 H -0.02 0.18 0.19 -0.55 8.40 8.21 1pn0B1 ALA 522 HA -0.03 0.16 0.33 -0.75 4.34 4.05 1pn0B1 ALA 522 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1pn0B1 THR 523 H -0.01 0.08 -0.08 -0.55 8.28 7.72 1pn0B1 THR 523 HA 0.00 0.11 0.49 -0.75 4.39 4.24 1pn0B1 THR 523 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 1pn0B1 THR 523 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 1pn0B1 GLN 524 H 0.00 0.06 -0.29 -0.55 8.47 7.70 1pn0B1 GLN 524 HA 0.02 0.04 0.45 -0.75 4.36 4.12 1pn0B1 GLN 524 HB2 0.02 -0.11 0.08 -0.04 2.15 2.09 1pn0B1 GLN 524 HB3 0.01 0.21 0.09 -0.04 2.02 2.29 1pn0B1 GLN 524 HG2 0.05 -0.06 -0.12 -0.04 2.40 2.22 1pn0B1 GLN 524 HG3 0.05 0.01 -0.25 -0.04 2.39 2.15 1pn0B1 GLN 524 HE21 0.06 0.17 -0.03 -0.04 6.97 7.12 1pn0B1 GLN 524 HE22 0.09 0.33 -0.11 -0.04 7.69 7.96 1pn0B1 MET 525 H -0.02 0.62 -0.09 -0.55 8.47 8.42 1pn0B1 MET 525 HA -0.03 0.02 0.48 -0.75 4.52 4.24 1pn0B1 MET 525 HB2 -0.10 0.28 0.12 -0.04 2.15 2.41 1pn0B1 MET 525 HB3 -0.05 0.00 0.09 -0.04 2.03 2.03 1pn0B1 MET 525 HG2 -0.12 0.04 0.02 -0.04 2.63 2.53 1pn0B1 MET 525 HG3 -0.06 -0.08 -0.11 -0.04 2.56 2.28 1pn0B1 MET 525 HE3 -0.53 0.10 -0.02 -0.04 2.10 1.61 1pn0B1 SER 526 H -0.00 0.47 -0.29 -0.55 8.46 8.10 1pn0B1 SER 526 HA 0.01 0.03 0.47 -0.75 4.49 4.24 1pn0B1 SER 526 HB2 0.01 0.16 0.18 -0.04 3.95 4.26 1pn0B1 SER 526 HB3 0.02 -0.06 0.02 -0.04 3.93 3.86 1pn0B1 ARG 527 H 0.03 0.38 -0.21 -0.55 8.46 8.10 1pn0B1 ARG 527 HA 0.06 0.02 0.53 -0.75 4.34 4.19 1pn0B1 ARG 527 HB2 0.04 0.22 0.16 -0.04 1.90 2.28 1pn0B1 ARG 527 HB3 0.04 -0.11 0.03 -0.04 1.80 1.72 1pn0B1 ARG 527 HG2 0.03 -0.06 0.03 -0.04 1.67 1.62 1pn0B1 ARG 527 HG3 0.03 0.21 0.11 -0.04 1.67 1.97 1pn0B1 ARG 527 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1pn0B1 ARG 527 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 1pn0B1 ILE 528 H 0.06 0.52 -0.09 -0.55 8.25 8.19 1pn0B1 ILE 528 HA 0.15 0.00 0.45 -0.75 4.18 4.03 1pn0B1 ILE 528 HB 0.05 0.13 0.22 -0.04 1.89 2.25 1pn0B1 ILE 528 HG12 0.13 -0.07 0.03 -0.04 1.49 1.54 1pn0B1 ILE 528 HG13 0.07 0.12 0.07 -0.04 1.21 1.44 1pn0B1 ILE 528 HG23 0.20 -0.02 -0.08 -0.04 0.93 0.99 1pn0B1 ILE 528 HD13 0.10 0.05 -0.07 -0.04 0.88 0.91 1pn0B1 LYS 529 H 0.05 0.75 -0.06 -0.55 8.42 8.62 1pn0B1 LYS 529 HA 0.07 -0.00 0.43 -0.75 4.32 4.06 1pn0B1 LYS 529 HB2 0.03 0.10 0.17 -0.04 1.87 2.12 1pn0B1 LYS 529 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 1pn0B1 LYS 529 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1pn0B1 LYS 529 HG3 0.00 0.10 0.07 -0.04 1.46 1.59 1pn0B1 LYS 529 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 1pn0B1 LYS 529 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1pn0B1 LYS 529 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1pn0B1 LYS 529 HE3 -0.05 0.06 -0.02 -0.04 2.99 2.94 1pn0B1 LYS 530 H 0.08 0.45 -0.31 -0.55 8.42 8.09 1pn0B1 LYS 530 HA 0.06 0.02 0.44 -0.75 4.32 4.08 1pn0B1 LYS 530 HB2 0.06 0.07 0.14 -0.04 1.87 2.10 1pn0B1 LYS 530 HB3 0.10 0.10 0.16 -0.04 1.79 2.10 1pn0B1 LYS 530 HG2 0.09 -0.01 -0.11 -0.04 1.46 1.38 1pn0B1 LYS 530 HG3 0.06 -0.04 0.06 -0.04 1.46 1.50 1pn0B1 LYS 530 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 1pn0B1 LYS 530 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 1pn0B1 LYS 530 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.98 1pn0B1 LYS 530 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1pn0B1 PHE 531 H 0.25 0.54 -0.16 -0.55 8.34 8.42 1pn0B1 PHE 531 HA 0.11 0.02 0.48 -0.75 4.62 4.48 1pn0B1 PHE 531 HB2 0.06 0.02 0.14 -0.04 3.15 3.33 1pn0B1 PHE 531 HB3 0.08 0.13 0.17 -0.04 3.06 3.39 1pn0B1 PHE 531 HD2 0.05 0.15 -0.02 -0.04 7.28 7.42 1pn0B1 PHE 531 HE2 0.04 -0.00 -0.12 -0.04 7.38 7.26 1pn0B1 PHE 531 HZ 0.10 0.00 -0.12 -0.04 7.32 7.26 1pn0B1 ALA 532 H 0.18 0.58 -0.14 -0.55 8.40 8.47 1pn0B1 ALA 532 HA -0.04 0.02 0.41 -0.75 4.34 3.97 1pn0B1 ALA 532 HB3 0.08 0.01 0.07 -0.04 1.41 1.52 1pn0B1 ALA 533 H 0.03 0.52 -0.26 -0.55 8.40 8.15 1pn0B1 ALA 533 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1pn0B1 ALA 533 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 1pn0B1 TYR 534 H 0.05 0.48 -0.20 -0.55 8.29 8.07 1pn0B1 TYR 534 HA -0.08 -0.03 0.48 -0.75 4.56 4.17 1pn0B1 TYR 534 HB2 -0.07 -0.06 0.12 -0.04 3.06 3.01 1pn0B1 TYR 534 HB3 -0.26 0.20 0.25 -0.04 2.98 3.13 1pn0B1 TYR 534 HD2 -0.35 0.06 -0.02 -0.04 7.15 6.80 1pn0B1 TYR 534 HE2 -0.07 0.03 -0.07 -0.04 6.85 6.71 1pn0B1 LEU 535 H -0.28 0.55 -0.06 -0.55 8.37 8.03 1pn0B1 LEU 535 HA -0.61 -0.13 0.32 -0.75 4.35 3.18 1pn0B1 LEU 535 HB2 -0.18 0.10 0.14 -0.04 1.64 1.65 1pn0B1 LEU 535 HB3 -0.19 0.00 0.03 -0.04 1.64 1.44 1pn0B1 LEU 535 HG -0.63 0.18 0.04 -0.04 1.64 1.19 1pn0B1 LEU 535 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.82 1pn0B1 LEU 535 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.64 1pn0B1 ASP 536 H -0.18 0.50 -0.28 -0.55 8.40 7.89 1pn0B1 ASP 536 HA -0.14 0.04 0.48 -0.75 4.63 4.25 1pn0B1 ASP 536 HB2 -0.09 0.08 0.10 -0.04 2.71 2.76 1pn0B1 ASP 536 HB3 -0.08 -0.01 0.11 -0.04 2.70 2.68 1pn0B1 SER 537 H -0.25 0.43 -0.35 -0.55 8.46 7.75 1pn0B1 SER 537 HA -0.10 0.02 0.46 -0.75 4.49 4.11 1pn0B1 SER 537 HB2 -0.07 -0.15 0.11 -0.04 3.95 3.80 1pn0B1 SER 537 HB3 -0.09 0.15 0.17 -0.04 3.93 4.11 1pn0B1 GLU 538 H -0.08 0.11 0.18 -0.55 8.60 8.27 1pn0B1 GLU 538 HA -0.09 0.05 0.25 -0.75 4.29 3.74 1pn0B1 GLU 538 HB2 -0.06 0.01 0.18 -0.04 2.09 2.17 1pn0B1 GLU 538 HB3 -0.05 -0.05 0.13 -0.04 1.99 1.97 1pn0B1 GLU 538 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.24 1pn0B1 GLU 538 HG3 -0.07 0.07 -0.28 -0.04 2.34 2.03 1pn0B1 ASN 539 H -0.09 -0.00 -0.28 -0.55 8.53 7.61 1pn0B1 ASN 539 HA -0.11 0.34 0.95 -0.75 4.76 5.19 1pn0B1 ASN 539 HB2 -0.02 -0.06 0.01 -0.04 2.88 2.77 1pn0B1 ASN 539 HB3 -0.03 0.03 0.13 -0.04 2.79 2.88 1pn0B1 ASN 539 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 1pn0B1 ASN 539 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 1pn0B1 SER 540 H -0.23 0.47 -0.29 -0.55 8.46 7.86 1pn0B1 SER 540 HA -0.22 0.02 0.36 -0.75 4.49 3.91 1pn0B1 SER 540 HB2 -1.19 -0.15 0.05 -0.04 3.95 2.62 1pn0B1 SER 540 HB3 -0.71 0.32 0.12 -0.04 3.93 3.61 1pn0B1 VAL 541 H 0.08 0.11 0.09 -0.55 8.24 7.97 1pn0B1 VAL 541 HA 0.05 0.17 0.37 -0.75 4.13 3.96 1pn0B1 VAL 541 HB -0.18 0.08 -0.01 -0.04 2.12 1.97 1pn0B1 VAL 541 HG13 0.36 0.02 -0.08 -0.04 0.97 1.23 1pn0B1 VAL 541 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 1pn0B1 ILE 542 H -0.17 0.04 -0.21 -0.55 8.25 7.36 1pn0B1 ILE 542 HA -0.10 0.12 0.47 -0.75 4.18 3.91 1pn0B1 ILE 542 HB -0.18 0.15 0.11 -0.04 1.89 1.93 1pn0B1 ILE 542 HG12 -0.13 -0.17 0.05 -0.04 1.49 1.20 1pn0B1 ILE 542 HG13 -0.10 0.03 0.04 -0.04 1.21 1.13 1pn0B1 ILE 542 HG23 -0.10 0.05 0.02 -0.04 0.93 0.86 1pn0B1 ILE 542 HD13 -0.07 0.04 -0.07 -0.04 0.88 0.74 1pn0B1 SER 543 H -0.19 0.06 -0.26 -0.55 8.46 7.53 1pn0B1 SER 543 HA -0.12 0.12 0.32 -0.75 4.49 4.06 1pn0B1 SER 543 HB2 -0.17 -0.07 -0.16 -0.04 3.95 3.51 1pn0B1 SER 543 HB3 -0.13 -0.12 -0.24 -0.04 3.93 3.40 1pn0B1 ARG 544 H -0.22 0.32 -0.39 -0.55 8.46 7.61 1pn0B1 ARG 544 HA -0.25 0.04 0.48 -0.75 4.34 3.86 1pn0B1 ARG 544 HB2 -0.29 -0.04 -0.07 -0.04 1.90 1.46 1pn0B1 ARG 544 HB3 -0.49 0.05 -0.01 -0.04 1.80 1.30 1pn0B1 ARG 544 HG2 -1.74 0.04 -0.29 -0.04 1.67 -0.36 1pn0B1 ARG 544 HG3 -0.48 -0.03 -0.02 -0.04 1.67 1.11 1pn0B1 ARG 544 HD2 -0.20 -0.01 -0.06 -0.04 3.22 2.91 1pn0B1 ARG 544 HD3 -0.29 -0.03 -0.11 -0.04 3.22 2.75 1pn0B1 TYR 545 H -0.16 0.32 -0.19 -0.55 8.29 7.71 1pn0B1 TYR 545 HA -0.05 0.23 0.78 -0.75 4.56 4.77 1pn0B1 TYR 545 HB2 -0.16 0.07 0.05 -0.04 3.06 2.98 1pn0B1 TYR 545 HB3 -0.07 0.01 0.08 -0.04 2.98 2.96 1pn0B1 TYR 545 HD2 -0.11 0.13 -0.15 -0.04 7.15 6.98 1pn0B1 TYR 545 HE2 0.01 -0.05 -0.30 -0.04 6.85 6.47 1pn0B1 THR 546 H -0.05 0.23 -0.21 -0.55 8.28 7.69 1pn0B1 THR 546 HA 0.01 0.15 0.83 -0.75 4.39 4.62 1pn0B1 THR 546 HB -0.06 -0.03 0.14 -0.04 4.32 4.34 1pn0B1 THR 546 HG23 -0.03 0.02 -0.25 -0.04 1.22 0.92 1pn0B1 PRO 547 HA -0.01 0.17 0.58 -0.51 4.44 4.67 1pn0B1 PRO 547 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 1pn0B1 PRO 547 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 1pn0B1 PRO 547 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 1pn0B1 PRO 547 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1pn0B1 PRO 547 HD2 0.01 -0.00 0.17 -0.04 3.68 3.82 1pn0B1 PRO 547 HD3 0.03 0.39 0.25 -0.04 3.65 4.28 1pn0B1 LYS 548 H -0.02 0.55 0.04 -0.55 8.42 8.43 1pn0B1 LYS 548 HA -0.04 0.04 0.24 -0.75 4.32 3.81 1pn0B1 LYS 548 HB2 -0.03 0.19 -0.25 -0.04 1.87 1.74 1pn0B1 LYS 548 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.66 1pn0B1 LYS 548 HG2 -0.02 -0.03 -0.26 -0.04 1.46 1.11 1pn0B1 LYS 548 HG3 -0.03 0.03 0.01 -0.04 1.46 1.42 1pn0B1 LYS 548 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 1pn0B1 LYS 548 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 1pn0B1 LYS 548 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1pn0B1 LYS 548 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1pn0B1 GLY 549 H -0.04 0.14 0.14 -0.55 8.43 8.13 1pn0B1 GLY 549 HA2 -0.03 -0.07 0.34 -0.51 4.01 3.74 1pn0B1 GLY 549 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 1pn0B1 ALA 550 H -0.03 0.55 -0.48 -0.55 8.40 7.90 1pn0B1 ALA 550 HA -0.02 0.07 0.62 -0.75 4.34 4.26 1pn0B1 ALA 550 HB3 -0.01 0.04 0.01 -0.04 1.41 1.40 1pn0B1 ASP 551 H -0.02 0.13 0.16 -0.55 8.40 8.12 1pn0B1 ASP 551 HA -0.07 0.04 0.51 -0.75 4.63 4.36 1pn0B1 ASP 551 HB2 -0.03 0.07 0.15 -0.04 2.71 2.86 1pn0B1 ASP 551 HB3 -0.02 0.02 0.13 -0.04 2.70 2.80 1pn0B1 ARG 552 H -0.09 0.11 0.18 -0.55 8.46 8.11 1pn0B1 ARG 552 HA -0.06 0.19 0.37 -0.75 4.34 4.09 1pn0B1 ARG 552 HB2 -0.11 -0.06 0.10 -0.04 1.90 1.78 1pn0B1 ARG 552 HB3 -0.09 0.01 0.13 -0.04 1.80 1.81 1pn0B1 ARG 552 HG2 -0.08 0.11 -0.03 -0.04 1.67 1.63 1pn0B1 ARG 552 HG3 -0.08 0.06 0.04 -0.04 1.67 1.65 1pn0B1 ARG 552 HD2 -0.09 0.07 -0.04 -0.04 3.22 3.12 1pn0B1 ARG 552 HD3 -0.10 -0.10 0.00 -0.04 3.22 2.97 1pn0B1 ASN 553 H -0.04 -0.01 -0.46 -0.55 8.53 7.48 1pn0B1 ASN 553 HA 0.02 0.50 0.96 -0.75 4.76 5.49 1pn0B1 ASN 553 HB2 0.08 -0.05 0.02 -0.04 2.88 2.88 1pn0B1 ASN 553 HB3 0.23 0.00 0.16 -0.04 2.79 3.14 1pn0B1 ASN 553 HD21 -0.47 0.13 -0.03 -0.04 7.03 6.63 1pn0B1 ASN 553 HD22 -0.48 -0.08 -0.05 -0.04 7.74 7.09 1pn0B1 SER 554 H -0.00 0.54 -0.13 -0.55 8.46 8.33 1pn0B1 SER 554 HA 0.02 0.15 0.53 -0.75 4.49 4.44 1pn0B1 SER 554 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 1pn0B1 SER 554 HB3 0.00 -0.18 0.09 -0.04 3.93 3.81 1pn0B1 ARG 555 H 0.01 -0.03 -0.34 -0.55 8.46 7.56 1pn0B1 ARG 555 HA 0.06 0.25 0.90 -0.75 4.34 4.79 1pn0B1 ARG 555 HB2 0.02 -0.07 -0.06 -0.04 1.90 1.74 1pn0B1 ARG 555 HB3 0.05 0.02 -0.02 -0.04 1.80 1.80 1pn0B1 ARG 555 HG2 0.02 -0.16 -0.27 -0.04 1.67 1.23 1pn0B1 ARG 555 HG3 0.04 0.25 0.11 -0.04 1.67 2.03 1pn0B1 ARG 555 HD2 0.08 -0.00 0.06 -0.04 3.22 3.31 1pn0B1 ARG 555 HD3 0.05 0.17 0.05 -0.04 3.22 3.45 1pn0B1 ILE 556 H -0.01 0.15 -0.03 -0.55 8.25 7.81 1pn0B1 ILE 556 HA 0.07 0.24 0.69 -0.75 4.18 4.43 1pn0B1 ILE 556 HB -0.12 -0.01 0.01 -0.04 1.89 1.73 1pn0B1 ILE 556 HG12 -0.32 0.02 -0.10 -0.04 1.49 1.04 1pn0B1 ILE 556 HG13 -0.17 0.01 -0.44 -0.04 1.21 0.57 1pn0B1 ILE 556 HG23 -0.06 -0.03 -0.32 -0.04 0.93 0.48 1pn0B1 ILE 556 HD13 -0.84 0.01 -0.18 -0.04 0.88 -0.18 1pn0B1 ASP 557 H 0.07 0.71 0.17 -0.55 8.40 8.80 1pn0B1 ASP 557 HA 0.12 0.04 0.65 -0.75 4.63 4.68 1pn0B1 ASP 557 HB2 0.04 0.11 -0.04 -0.04 2.71 2.78 1pn0B1 ASP 557 HB3 0.03 -0.00 0.16 -0.04 2.70 2.85 1pn0B1 VAL 558 H 0.15 0.23 0.20 -0.55 8.24 8.27 1pn0B1 VAL 558 HA 0.10 0.14 0.79 -0.75 4.13 4.41 1pn0B1 VAL 558 HB 0.07 0.08 0.24 -0.04 2.12 2.47 1pn0B1 VAL 558 HG13 0.15 -0.03 -0.10 -0.04 0.97 0.95 1pn0B1 VAL 558 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 1pn0B1 ILE 559 H 0.06 0.61 0.43 -0.55 8.25 8.80 1pn0B1 ILE 559 HA 0.26 0.23 1.02 -0.75 4.18 4.94 1pn0B1 ILE 559 HB 0.06 -0.08 0.06 -0.04 1.89 1.88 1pn0B1 ILE 559 HG12 0.06 0.09 -0.14 -0.04 1.49 1.46 1pn0B1 ILE 559 HG13 0.10 -0.03 -0.47 -0.04 1.21 0.77 1pn0B1 ILE 559 HG23 0.29 -0.01 -0.16 -0.04 0.93 1.01 1pn0B1 ILE 559 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 1pn0B1 THR 560 H 0.14 0.86 0.45 -0.55 8.28 9.18 1pn0B1 THR 560 HA -0.09 0.21 1.02 -0.75 4.39 4.78 1pn0B1 THR 560 HB -0.10 0.04 0.25 -0.04 4.32 4.47 1pn0B1 THR 560 HG23 -0.14 -0.04 -0.09 -0.04 1.22 0.91 1pn0B1 ILE 561 H -0.20 0.68 0.34 -0.55 8.25 8.52 1pn0B1 ILE 561 HA -0.02 0.25 0.95 -0.75 4.18 4.60 1pn0B1 ILE 561 HB -0.46 -0.04 0.13 -0.04 1.89 1.47 1pn0B1 ILE 561 HG12 -0.39 0.01 -0.21 -0.04 1.49 0.86 1pn0B1 ILE 561 HG13 -0.55 0.01 -0.43 -0.04 1.21 0.20 1pn0B1 ILE 561 HG23 0.13 -0.02 -0.22 -0.04 0.93 0.78 1pn0B1 ILE 561 HD13 -1.40 0.00 -0.17 -0.04 0.88 -0.72 1pn0B1 HIS 562 H -0.19 0.62 0.35 -0.55 8.41 8.64 1pn0B1 HIS 562 HA 0.24 0.06 0.96 -0.75 4.63 5.14 1pn0B1 HIS 562 HB2 0.23 0.04 0.18 -0.04 3.26 3.67 1pn0B1 HIS 562 HB3 0.22 0.04 0.01 -0.04 3.20 3.43 1pn0B1 HIS 562 HD2 -0.16 0.03 -0.07 -0.04 6.97 6.73 1pn0B1 HIS 562 HE1 0.10 0.08 -0.40 -0.04 7.75 7.49 1pn0B1 SER 563 H 0.14 0.59 0.18 -0.55 8.46 8.82 1pn0B1 SER 563 HA -0.16 0.14 0.96 -0.75 4.49 4.68 1pn0B1 SER 563 HB2 -0.32 -0.05 0.20 -0.04 3.95 3.75 1pn0B1 SER 563 HB3 -1.16 -0.03 0.03 -0.04 3.93 2.74 1pn0B1 CYS 564 H 0.70 0.05 -0.21 -0.55 8.50 8.49 1pn0B1 CYS 564 HA 0.12 0.16 0.76 -0.75 4.58 4.88 1pn0B1 CYS 564 HB2 0.18 0.05 -0.13 -0.04 2.97 3.02 1pn0B1 CYS 564 HB3 0.11 0.06 0.01 -0.04 2.97 3.11 1pn0B1 HIS 565 H 0.17 0.12 0.14 -0.55 8.41 8.29 1pn0B1 HIS 565 HA -0.03 0.16 0.67 -0.75 4.63 4.67 1pn0B1 HIS 565 HB2 -0.01 0.05 0.14 -0.04 3.26 3.40 1pn0B1 HIS 565 HB3 -0.01 -0.03 0.09 -0.04 3.20 3.20 1pn0B1 HIS 565 HD2 -0.08 -0.11 0.07 -0.04 6.97 6.80 1pn0B1 HIS 565 HE1 -0.23 0.09 -0.04 -0.04 7.75 7.53 1pn0B1 ARG 566 H -0.61 0.23 0.09 -0.55 8.46 7.61 1pn0B1 ARG 566 HA -0.16 0.15 0.32 -0.75 4.34 3.90 1pn0B1 ARG 566 HB2 -0.63 0.11 0.10 -0.04 1.90 1.44 1pn0B1 ARG 566 HB3 -0.73 -0.02 0.03 -0.04 1.80 1.05 1pn0B1 ARG 566 HG2 -0.56 -0.08 0.06 -0.04 1.67 1.05 1pn0B1 ARG 566 HG3 -0.19 0.03 -0.15 -0.04 1.67 1.32 1pn0B1 ARG 566 HD2 -0.28 -0.03 -0.07 -0.04 3.22 2.80 1pn0B1 ARG 566 HD3 -0.22 0.00 -0.03 -0.04 3.22 2.93 1pn0B1 ASP 567 H 0.72 -0.01 -0.40 -0.55 8.40 8.16 1pn0B1 ASP 567 HA 0.10 0.18 0.59 -0.75 4.63 4.74 1pn0B1 ASP 567 HB2 0.01 -0.07 -0.03 -0.04 2.71 2.58 1pn0B1 ASP 567 HB3 0.02 0.03 0.01 -0.04 2.70 2.73 1pn0B1 ASP 568 H 0.13 0.46 -0.32 -0.55 8.40 8.12 1pn0B1 ASP 568 HA 0.03 0.22 0.73 -0.75 4.63 4.86 1pn0B1 ASP 568 HB2 0.08 0.04 0.06 -0.04 2.71 2.85 1pn0B1 ASP 568 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 1pn0B1 ILE 569 H 0.10 0.37 -0.16 -0.55 8.25 8.01 1pn0B1 ILE 569 HA -0.05 0.10 0.48 -0.75 4.18 3.96 1pn0B1 ILE 569 HB -0.07 0.05 -0.27 -0.04 1.89 1.56 1pn0B1 ILE 569 HG12 -0.21 0.14 -0.14 -0.04 1.49 1.24 1pn0B1 ILE 569 HG13 -0.20 -0.00 0.05 -0.04 1.21 1.03 1pn0B1 ILE 569 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1pn0B1 ILE 569 HD13 -0.44 -0.01 -0.24 -0.04 0.88 0.15 1pn0B1 GLU 570 H -0.18 0.15 0.07 -0.55 8.60 8.09 1pn0B1 GLU 570 HA -0.03 0.29 0.82 -0.75 4.29 4.62 1pn0B1 GLU 570 HB2 -0.95 -0.05 -0.04 -0.04 2.09 1.01 1pn0B1 GLU 570 HB3 -0.57 -0.03 0.08 -0.04 1.99 1.42 1pn0B1 GLU 570 HG2 -0.14 -0.03 -0.14 -0.04 2.34 1.98 1pn0B1 GLU 570 HG3 -0.19 0.05 -0.06 -0.04 2.34 2.10 1pn0B1 MET 571 H -0.33 0.24 0.12 -0.55 8.47 7.95 1pn0B1 MET 571 HA -0.39 0.08 0.40 -0.75 4.52 3.87 1pn0B1 MET 571 HB2 -0.26 -0.00 0.11 -0.04 2.15 1.95 1pn0B1 MET 571 HB3 -0.99 0.07 0.03 -0.04 2.03 1.11 1pn0B1 MET 571 HG2 -0.38 -0.02 0.03 -0.04 2.63 2.21 1pn0B1 MET 571 HG3 -0.30 0.03 0.02 -0.04 2.56 2.27 1pn0B1 MET 571 HE3 0.35 0.02 0.03 -0.04 2.10 2.46 1pn0B1 HIS 572 H -0.34 0.05 -0.20 -0.55 8.41 7.38 1pn0B1 HIS 572 HA -0.07 0.17 0.34 -0.75 4.63 4.32 1pn0B1 HIS 572 HB2 -0.16 0.03 0.08 -0.04 3.26 3.17 1pn0B1 HIS 572 HB3 -0.09 -0.00 0.05 -0.04 3.20 3.11 1pn0B1 HIS 572 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1pn0B1 HIS 572 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.61 1pn0B1 ASP 573 H -0.24 0.34 -0.71 -0.55 8.40 7.25 1pn0B1 ASP 573 HA -0.06 0.11 0.65 -0.75 4.63 4.58 1pn0B1 ASP 573 HB2 -0.33 0.13 0.03 -0.04 2.71 2.50 1pn0B1 ASP 573 HB3 -0.28 0.01 0.06 -0.04 2.70 2.44 1pn0B1 PHE 574 H 0.11 0.43 -0.22 -0.55 8.34 8.11 1pn0B1 PHE 574 HA -0.03 0.11 0.70 -0.75 4.62 4.65 1pn0B1 PHE 574 HB2 -0.08 0.16 0.03 -0.04 3.15 3.21 1pn0B1 PHE 574 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.97 1pn0B1 PHE 574 HD2 -0.12 0.09 0.01 -0.04 7.28 7.22 1pn0B1 PHE 574 HE2 -0.18 -0.04 -0.15 -0.04 7.38 6.97 1pn0B1 PHE 574 HZ -0.41 -0.13 -0.10 -0.04 7.32 6.65 1pn0B1 PRO 575 HA 0.04 0.06 0.39 -0.51 4.44 4.42 1pn0B1 PRO 575 HB2 0.10 -0.10 0.03 -0.04 2.28 2.27 1pn0B1 PRO 575 HB3 0.05 0.07 0.03 -0.04 2.02 2.13 1pn0B1 PRO 575 HG2 0.13 0.07 -0.05 -0.04 2.03 2.14 1pn0B1 PRO 575 HG3 0.06 0.06 0.03 -0.04 2.03 2.14 1pn0B1 PRO 575 HD2 0.28 0.07 0.12 -0.04 3.68 4.11 1pn0B1 PRO 575 HD3 0.06 0.21 0.16 -0.04 3.65 4.03 1pn0B1 ALA 576 H 0.02 0.28 0.22 -0.55 8.40 8.38 1pn0B1 ALA 576 HA 0.13 0.03 0.78 -0.75 4.34 4.52 1pn0B1 ALA 576 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1pn0B1 PRO 577 HA 0.15 0.36 0.17 -0.51 4.44 4.60 1pn0B1 PRO 577 HB2 -0.13 0.03 0.07 -0.04 2.28 2.21 1pn0B1 PRO 577 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 1pn0B1 PRO 577 HG2 -0.07 0.08 -0.09 -0.04 2.03 1.91 1pn0B1 PRO 577 HG3 -0.06 0.03 0.02 -0.04 2.03 1.97 1pn0B1 PRO 577 HD2 -0.02 0.10 0.05 -0.04 3.68 3.77 1pn0B1 PRO 577 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 1pn0B1 ALA 578 H 0.01 0.08 -0.35 -0.55 8.40 7.59 1pn0B1 ALA 578 HA -0.06 0.10 0.15 -0.75 4.34 3.78 1pn0B1 ALA 578 HB3 -0.01 -0.00 -0.05 -0.04 1.41 1.31 1pn0B1 LEU 579 H 0.08 0.35 -0.18 -0.55 8.37 8.07 1pn0B1 LEU 579 HA 0.04 0.26 0.87 -0.75 4.35 4.78 1pn0B1 LEU 579 HB2 0.16 0.07 -0.04 -0.04 1.64 1.79 1pn0B1 LEU 579 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 1pn0B1 LEU 579 HG 0.15 -0.10 -0.16 -0.04 1.64 1.49 1pn0B1 LEU 579 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.07 1pn0B1 LEU 579 HD23 0.18 0.06 -0.19 -0.04 0.89 0.90 1pn0B1 HIS 580 H 0.15 0.14 -0.15 -0.55 8.41 8.00 1pn0B1 HIS 580 HA 0.04 0.13 0.76 -0.75 4.63 4.81 1pn0B1 HIS 580 HB2 0.09 0.04 -0.16 -0.04 3.26 3.19 1pn0B1 HIS 580 HB3 0.11 -0.06 0.01 -0.04 3.20 3.21 1pn0B1 HIS 580 HD2 -0.18 -0.02 -0.16 -0.04 6.97 6.56 1pn0B1 HIS 580 HE1 0.32 -0.01 -0.01 -0.04 7.75 8.01 1pn0B1 PRO 581 HA -0.24 0.02 0.47 -0.51 4.44 4.19 1pn0B1 PRO 581 HB2 -0.53 -0.03 -0.13 -0.04 2.28 1.55 1pn0B1 PRO 581 HB3 -0.48 0.01 0.03 -0.04 2.02 1.54 1pn0B1 PRO 581 HG2 -2.20 0.02 -0.07 -0.04 2.03 -0.26 1pn0B1 PRO 581 HG3 -0.67 0.21 -0.12 -0.04 2.03 1.40 1pn0B1 PRO 581 HD2 -0.27 0.01 0.03 -0.04 3.68 3.41 1pn0B1 PRO 581 HD3 -0.24 0.38 -0.43 -0.04 3.65 3.32 1pn0B1 LYS 582 H -0.65 0.12 0.15 -0.55 8.42 7.49 1pn0B1 LYS 582 HA -3.62 -0.02 0.33 -0.75 4.32 0.25 1pn0B1 LYS 582 HB2 -1.04 -0.02 0.16 -0.04 1.87 0.92 1pn0B1 LYS 582 HB3 -0.94 0.03 0.16 -0.04 1.79 1.00 1pn0B1 LYS 582 HG2 -2.65 0.05 -0.22 -0.04 1.46 -1.40 1pn0B1 LYS 582 HG3 -2.31 -0.04 0.01 -0.04 1.46 -0.92 1pn0B1 LYS 582 HD2 -1.47 0.01 0.00 -0.04 1.69 0.20 1pn0B1 LYS 582 HD3 -0.71 -0.02 0.04 -0.04 1.68 0.95 1pn0B1 LYS 582 HE2 -0.67 -0.01 0.03 -0.04 2.99 2.30 1pn0B1 LYS 582 HE3 -1.24 0.02 -0.02 -0.04 2.99 1.72 1pn0B1 TRP 583 H -2.86 0.11 0.19 -0.55 7.97 4.86 1pn0B1 TRP 583 HA -0.53 -0.01 0.31 -0.75 4.62 3.63 1pn0B1 TRP 583 HB2 -0.32 0.16 0.03 -0.04 3.23 3.06 1pn0B1 TRP 583 HB3 -0.12 -0.02 0.18 -0.04 3.23 3.23 1pn0B1 TRP 583 HD1 -0.23 0.01 0.04 -0.04 7.22 7.01 1pn0B1 TRP 583 HE1 0.20 0.05 -0.00 -0.04 10.20 10.41 1pn0B1 TRP 583 HE3 -0.16 0.05 -0.05 -0.04 7.59 7.39 1pn0B1 TRP 583 HZ2 0.03 0.01 -0.00 -0.04 7.44 7.44 1pn0B1 TRP 583 HZ3 -0.08 0.01 -0.02 -0.04 7.13 7.01 1pn0B1 TRP 583 HH2 -0.03 -0.00 -0.01 -0.04 7.19 7.11 1pn0B1 GLN 584 H -0.75 0.47 -0.26 -0.55 8.47 7.39 1pn0B1 GLN 584 HA -0.06 0.15 0.83 -0.75 4.36 4.52 1pn0B1 GLN 584 HB2 -0.22 0.01 -0.21 -0.04 2.15 1.69 1pn0B1 GLN 584 HB3 0.24 -0.10 -0.07 -0.04 2.02 2.06 1pn0B1 GLN 584 HG2 0.02 0.00 -0.07 -0.04 2.40 2.31 1pn0B1 GLN 584 HG3 -0.18 0.24 -0.50 -0.04 2.39 1.91 1pn0B1 GLN 584 HE21 -0.20 -0.08 -0.04 -0.04 6.97 6.60 1pn0B1 GLN 584 HE22 -0.27 0.23 -0.07 -0.04 7.69 7.55 1pn0B1 TYR 585 H 0.19 0.17 0.09 -0.55 8.29 8.19 1pn0B1 TYR 585 HA 0.23 0.19 0.91 -0.75 4.56 5.15 1pn0B1 TYR 585 HB2 0.10 0.06 0.01 -0.04 3.06 3.20 1pn0B1 TYR 585 HB3 0.12 -0.09 0.16 -0.04 2.98 3.13 1pn0B1 TYR 585 HD2 0.20 -0.01 -0.10 -0.04 7.15 7.20 1pn0B1 TYR 585 HE2 0.32 0.04 -0.13 -0.04 6.85 7.04 1pn0B1 ASP 586 H 0.14 0.17 -0.06 -0.55 8.40 8.11 1pn0B1 ASP 586 HA -0.06 0.16 0.89 -0.75 4.63 4.86 1pn0B1 ASP 586 HB2 -0.33 0.06 0.14 -0.04 2.71 2.54 1pn0B1 ASP 586 HB3 -0.11 0.07 0.18 -0.04 2.70 2.80 1pn0B1 PHE 587 H 0.04 -0.04 -0.23 -0.55 8.34 7.57 1pn0B1 PHE 587 HA 0.18 0.26 1.02 -0.75 4.62 5.32 1pn0B1 PHE 587 HB2 0.04 -0.05 0.05 -0.04 3.15 3.16 1pn0B1 PHE 587 HB3 0.04 0.20 0.17 -0.04 3.06 3.43 1pn0B1 PHE 587 HD2 0.01 0.04 -0.12 -0.04 7.28 7.18 1pn0B1 PHE 587 HE2 -0.02 -0.05 -0.07 -0.04 7.38 7.19 1pn0B1 PHE 587 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 1pn0B1 ILE 588 H -0.12 -0.04 0.15 -0.55 8.25 7.70 1pn0B1 ILE 588 HA -0.07 0.38 1.14 -0.75 4.18 4.87 1pn0B1 ILE 588 HB -0.14 -0.12 0.18 -0.04 1.89 1.77 1pn0B1 ILE 588 HG12 -0.31 0.07 -0.04 -0.04 1.49 1.16 1pn0B1 ILE 588 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.95 1pn0B1 ILE 588 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.52 1pn0B1 ILE 588 HD13 -0.28 -0.01 -0.03 -0.04 0.88 0.53 1pn0B1 TYR 589 H 0.07 0.70 0.46 -0.55 8.29 8.97 1pn0B1 TYR 589 HA 0.01 0.09 1.01 -0.75 4.56 4.92 1pn0B1 TYR 589 HB2 -0.08 0.04 0.00 -0.04 3.06 2.98 1pn0B1 TYR 589 HB3 -0.01 -0.06 -0.07 -0.04 2.98 2.80 1pn0B1 TYR 589 HD2 0.06 0.10 -0.29 -0.04 7.15 6.97 1pn0B1 TYR 589 HE2 0.03 0.08 -0.26 -0.04 6.85 6.65 1pn0B1 ALA 590 H -0.02 0.58 0.34 -0.55 8.40 8.75 1pn0B1 ALA 590 HA -0.56 0.21 0.98 -0.75 4.34 4.22 1pn0B1 ALA 590 HB3 -0.27 0.06 -0.07 -0.04 1.41 1.09 1pn0B1 ASP 591 H -0.12 0.67 0.27 -0.55 8.40 8.67 1pn0B1 ASP 591 HA -0.08 0.12 0.83 -0.75 4.63 4.75 1pn0B1 ASP 591 HB2 0.31 0.07 0.08 -0.04 2.71 3.13 1pn0B1 ASP 591 HB3 -0.01 0.03 0.30 -0.04 2.70 2.98 1pn0B1 CYS 592 H -0.26 0.39 0.03 -0.55 8.50 8.11 1pn0B1 CYS 592 HA -0.60 0.06 0.57 -0.75 4.58 3.86 1pn0B1 CYS 592 HB2 -0.13 -0.13 0.09 -0.04 2.97 2.76 1pn0B1 CYS 592 HB3 -0.15 0.23 -0.50 -0.04 2.97 2.50 1pn0B1 ASP 593 H 0.04 0.06 0.13 -0.55 8.40 8.07 1pn0B1 ASP 593 HA 0.02 0.11 0.29 -0.75 4.63 4.30 1pn0B1 ASP 593 HB2 0.11 -0.07 0.16 -0.04 2.71 2.87 1pn0B1 ASP 593 HB3 0.13 -0.04 0.07 -0.04 2.70 2.83 1pn0B1 SER 594 H -0.02 0.57 0.22 -0.55 8.46 8.68 1pn0B1 SER 594 HA -0.40 0.13 0.66 -0.75 4.49 4.13 1pn0B1 SER 594 HB2 -0.05 -0.03 0.20 -0.04 3.95 4.04 1pn0B1 SER 594 HB3 -0.02 0.10 -0.17 -0.04 3.93 3.79 1pn0B1 TRP 595 H -0.33 0.21 0.18 -0.55 7.97 7.48 1pn0B1 TRP 595 HA -0.14 0.09 0.30 -0.75 4.62 4.12 1pn0B1 TRP 595 HB2 -0.57 -0.01 0.12 -0.04 3.23 2.73 1pn0B1 TRP 595 HB3 -0.49 0.03 0.06 -0.04 3.23 2.79 1pn0B1 TRP 595 HD1 0.03 0.04 0.10 -0.04 7.22 7.35 1pn0B1 TRP 595 HE1 0.02 0.09 0.05 -0.04 10.20 10.33 1pn0B1 TRP 595 HE3 -0.08 0.02 0.01 -0.04 7.59 7.50 1pn0B1 TRP 595 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.45 1pn0B1 TRP 595 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.04 1pn0B1 TRP 595 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 1pn0B1 HIS 596 H 0.07 0.01 -0.12 -0.55 8.41 7.83 1pn0B1 HIS 596 HA -0.10 0.24 0.79 -0.75 4.63 4.81 1pn0B1 HIS 596 HB2 -0.21 -0.01 0.01 -0.04 3.26 3.01 1pn0B1 HIS 596 HB3 -0.36 0.03 0.12 -0.04 3.20 2.95 1pn0B1 HIS 596 HD2 0.20 -0.01 0.04 -0.04 6.97 7.15 1pn0B1 HIS 596 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 1pn0B1 HIS 597 H -0.02 0.18 -0.19 -0.55 8.41 7.84 1pn0B1 HIS 597 HA -0.19 0.20 0.76 -0.75 4.63 4.64 1pn0B1 HIS 597 HB2 -0.39 -0.09 -0.06 -0.04 3.26 2.69 1pn0B1 HIS 597 HB3 -0.34 0.12 -0.00 -0.04 3.20 2.93 1pn0B1 HIS 597 HD2 -0.68 0.02 0.00 -0.04 6.97 6.27 1pn0B1 HIS 597 HE1 -0.66 -0.00 -0.06 -0.04 7.75 6.98 1pn0B1 PRO 598 HA 0.05 0.05 0.53 -0.51 4.44 4.56 1pn0B1 PRO 598 HB2 0.07 0.06 0.05 -0.04 2.28 2.43 1pn0B1 PRO 598 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1pn0B1 PRO 598 HG2 0.09 0.09 -0.15 -0.04 2.03 2.02 1pn0B1 PRO 598 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 1pn0B1 PRO 598 HD2 0.06 0.10 0.16 -0.04 3.68 3.96 1pn0B1 PRO 598 HD3 -0.01 0.16 0.11 -0.04 3.65 3.87 1pn0B1 HIS 599 H 0.17 0.07 0.11 -0.55 8.41 8.21 1pn0B1 HIS 599 HA 0.06 0.16 0.04 -0.75 4.63 4.13 1pn0B1 HIS 599 HB2 0.03 -0.03 0.10 -0.04 3.26 3.33 1pn0B1 HIS 599 HB3 0.03 0.03 0.08 -0.04 3.20 3.30 1pn0B1 HIS 599 HD2 0.03 -0.03 0.03 -0.04 6.97 6.95 1pn0B1 HIS 599 HE1 0.02 -0.13 -0.04 -0.04 7.75 7.56 1pn0B1 PRO 600 HA 0.15 0.18 0.33 -0.51 4.44 4.59 1pn0B1 PRO 600 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 1pn0B1 PRO 600 HB3 0.18 0.05 0.01 -0.04 2.02 2.22 1pn0B1 PRO 600 HG2 -0.05 -0.17 0.04 -0.04 2.03 1.81 1pn0B1 PRO 600 HG3 -0.06 0.08 -0.08 -0.04 2.03 1.93 1pn0B1 PRO 600 HD2 -0.38 -0.10 0.02 -0.04 3.68 3.17 1pn0B1 PRO 600 HD3 0.01 0.39 0.12 -0.04 3.65 4.14 1pn0B1 LYS 601 H 0.73 0.04 -0.41 -0.55 8.42 8.23 1pn0B1 LYS 601 HA 0.18 -0.05 0.23 -0.75 4.32 3.92 1pn0B1 LYS 601 HB2 0.03 0.24 -0.08 -0.04 1.87 2.02 1pn0B1 LYS 601 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 1pn0B1 LYS 601 HG2 0.06 0.15 -0.28 -0.04 1.46 1.34 1pn0B1 LYS 601 HG3 -0.02 0.04 -0.09 -0.04 1.46 1.36 1pn0B1 LYS 601 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.51 1pn0B1 LYS 601 HD3 -0.33 -0.08 -0.01 -0.04 1.68 1.22 1pn0B1 LYS 601 HE2 -0.54 -0.04 -0.04 -0.04 2.99 2.32 1pn0B1 LYS 601 HE3 -0.14 0.06 -0.03 -0.04 2.99 2.83 1pn0B1 SER 602 H 0.12 0.07 -0.17 -0.55 8.46 7.93 1pn0B1 SER 602 HA -0.26 0.20 0.38 -0.75 4.49 4.06 1pn0B1 SER 602 HB2 0.00 -0.06 0.03 -0.04 3.95 3.89 1pn0B1 SER 602 HB3 -0.78 0.02 -0.07 -0.04 3.93 3.06 1pn0B1 TYR 603 H 0.44 0.06 -0.07 -0.55 8.29 8.17 1pn0B1 TYR 603 HA 0.28 0.12 0.42 -0.75 4.56 4.62 1pn0B1 TYR 603 HB2 0.13 -0.10 0.06 -0.04 3.06 3.12 1pn0B1 TYR 603 HB3 0.06 0.22 -0.11 -0.04 2.98 3.11 1pn0B1 TYR 603 HD2 0.16 0.01 -0.34 -0.04 7.15 6.94 1pn0B1 TYR 603 HE2 0.17 0.05 -0.23 -0.04 6.85 6.81 1pn0B1 GLN 604 H 0.14 0.02 -0.43 -0.55 8.47 7.66 1pn0B1 GLN 604 HA 0.05 0.04 0.32 -0.75 4.36 4.02 1pn0B1 GLN 604 HB2 0.02 0.15 0.10 -0.04 2.15 2.37 1pn0B1 GLN 604 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 1pn0B1 GLN 604 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 1pn0B1 GLN 604 HG3 0.06 -0.12 -0.02 -0.04 2.39 2.26 1pn0B1 GLN 604 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.89 1pn0B1 GLN 604 HE22 -0.03 -0.06 -0.00 -0.04 7.69 7.55 1pn0B1 ALA 605 H -0.06 0.35 -0.10 -0.55 8.40 8.04 1pn0B1 ALA 605 HA -0.10 0.04 0.39 -0.75 4.34 3.91 1pn0B1 ALA 605 HB3 -0.30 0.02 0.09 -0.04 1.41 1.17 1pn0B1 TRP 606 H 0.01 0.47 -0.28 -0.55 7.97 7.62 1pn0B1 TRP 606 HA -0.20 0.21 0.50 -0.75 4.62 4.38 1pn0B1 TRP 606 HB2 -0.31 0.02 0.08 -0.04 3.23 2.99 1pn0B1 TRP 606 HB3 -0.44 -0.09 -0.08 -0.04 3.23 2.57 1pn0B1 TRP 606 HD1 -0.37 0.10 -0.05 -0.04 7.22 6.86 1pn0B1 TRP 606 HE1 -0.77 0.40 -0.02 -0.04 10.20 9.77 1pn0B1 TRP 606 HE3 -0.04 -0.08 -0.37 -0.04 7.59 7.07 1pn0B1 TRP 606 HZ2 0.12 -0.06 -0.05 -0.04 7.44 7.42 1pn0B1 TRP 606 HZ3 0.00 -0.08 -0.20 -0.04 7.13 6.80 1pn0B1 TRP 606 HH2 -0.27 -0.03 -0.13 -0.04 7.19 6.72 1pn0B1 GLY 607 H 0.02 0.34 -0.44 -0.55 8.43 7.81 1pn0B1 GLY 607 HA2 -0.01 0.08 0.22 -0.51 4.01 3.78 1pn0B1 GLY 607 HA3 -0.03 -0.15 0.40 -0.51 4.01 3.72 1pn0B1 VAL 608 H -0.06 0.53 -0.04 -0.55 8.24 8.12 1pn0B1 VAL 608 HA -0.15 0.42 0.79 -0.75 4.13 4.45 1pn0B1 VAL 608 HB -0.63 -0.11 -0.01 -0.04 2.12 1.32 1pn0B1 VAL 608 HG13 -0.34 0.05 -0.19 -0.04 0.97 0.45 1pn0B1 VAL 608 HG23 -0.95 0.05 -0.20 -0.04 0.95 -0.19 1pn0B1 ASP 609 H -0.00 0.32 0.14 -0.55 8.40 8.31 1pn0B1 ASP 609 HA 0.07 0.06 0.42 -0.75 4.63 4.42 1pn0B1 ASP 609 HB2 0.02 0.17 0.16 -0.04 2.71 3.02 1pn0B1 ASP 609 HB3 0.05 -0.01 0.19 -0.04 2.70 2.88 1pn0B1 GLU 610 H 0.08 0.17 0.19 -0.55 8.60 8.49 1pn0B1 GLU 610 HA -0.03 0.12 0.29 -0.75 4.29 3.92 1pn0B1 GLU 610 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 1pn0B1 GLU 610 HB3 -0.08 0.04 0.03 -0.04 1.99 1.94 1pn0B1 GLU 610 HG2 -0.05 -0.03 0.04 -0.04 2.34 2.26 1pn0B1 GLU 610 HG3 0.10 0.08 0.04 -0.04 2.34 2.52 1pn0B1 THR 611 H 0.04 0.04 -0.13 -0.55 8.28 7.67 1pn0B1 THR 611 HA 0.02 0.09 0.79 -0.75 4.39 4.53 1pn0B1 THR 611 HB 0.02 -0.03 0.13 -0.04 4.32 4.41 1pn0B1 THR 611 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1pn0B1 LYS 612 H 0.06 0.00 -0.05 -0.55 8.42 7.88 1pn0B1 LYS 612 HA 0.05 0.11 0.41 -0.75 4.32 4.14 1pn0B1 LYS 612 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 1pn0B1 LYS 612 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 1pn0B1 LYS 612 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 1pn0B1 LYS 612 HG3 0.03 -0.13 -0.00 -0.04 1.46 1.31 1pn0B1 LYS 612 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1pn0B1 LYS 612 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1pn0B1 LYS 612 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1pn0B1 LYS 612 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1pn0B1 GLY 613 H 0.15 0.25 -0.14 -0.55 8.43 8.14 1pn0B1 GLY 613 HA2 0.23 0.01 0.25 -0.51 4.01 3.99 1pn0B1 GLY 613 HA3 0.20 0.32 0.33 -0.51 4.01 4.35 1pn0B1 ALA 614 H 0.11 0.55 0.43 -0.55 8.40 8.95 1pn0B1 ALA 614 HA -0.02 -0.01 0.66 -0.75 4.34 4.22 1pn0B1 ALA 614 HB3 -0.09 0.06 -0.09 -0.04 1.41 1.25 1pn0B1 VAL 615 H -0.04 0.73 0.27 -0.55 8.24 8.65 1pn0B1 VAL 615 HA -0.07 0.28 0.98 -0.75 4.13 4.56 1pn0B1 VAL 615 HB -0.09 -0.08 -0.18 -0.04 2.12 1.73 1pn0B1 VAL 615 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 1pn0B1 VAL 615 HG23 -0.45 -0.03 -0.36 -0.04 0.95 0.06 1pn0B1 VAL 616 H -0.05 0.69 0.27 -0.55 8.24 8.60 1pn0B1 VAL 616 HA -0.02 0.26 1.21 -0.75 4.13 4.83 1pn0B1 VAL 616 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 1pn0B1 VAL 616 HG13 0.07 0.02 -0.14 -0.04 0.97 0.88 1pn0B1 VAL 616 HG23 0.11 -0.02 -0.19 -0.04 0.95 0.81 1pn0B1 VAL 617 H -0.08 0.58 0.33 -0.55 8.24 8.52 1pn0B1 VAL 617 HA 0.00 0.32 1.01 -0.75 4.13 4.71 1pn0B1 VAL 617 HB -0.31 -0.13 0.09 -0.04 2.12 1.73 1pn0B1 VAL 617 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.83 1pn0B1 VAL 617 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 1pn0B1 VAL 618 H 0.01 0.71 0.35 -0.55 8.24 8.77 1pn0B1 VAL 618 HA -0.04 0.15 0.93 -0.75 4.13 4.41 1pn0B1 VAL 618 HB -0.20 -0.02 0.02 -0.04 2.12 1.89 1pn0B1 VAL 618 HG13 -0.12 0.06 -0.31 -0.04 0.97 0.56 1pn0B1 VAL 618 HG23 -0.49 -0.00 -0.33 -0.04 0.95 0.09 1pn0B1 ARG 619 H -0.06 0.72 0.22 -0.55 8.46 8.79 1pn0B1 ARG 619 HA -0.75 0.14 0.50 -0.75 4.34 3.47 1pn0B1 ARG 619 HB2 -0.19 -0.20 0.08 -0.04 1.90 1.55 1pn0B1 ARG 619 HB3 -0.89 -0.00 0.11 -0.04 1.80 0.98 1pn0B1 ARG 619 HG2 0.19 0.04 0.04 -0.04 1.67 1.90 1pn0B1 ARG 619 HG3 0.12 -0.04 0.01 -0.04 1.67 1.71 1pn0B1 ARG 619 HD2 0.26 0.19 -0.08 -0.04 3.22 3.55 1pn0B1 ARG 619 HD3 0.22 0.05 -0.22 -0.04 3.22 3.23 1pn0B1 PRO 620 HA -0.51 0.42 0.45 -0.51 4.44 4.28 1pn0B1 PRO 620 HB2 -1.23 -0.06 -0.07 -0.04 2.28 0.88 1pn0B1 PRO 620 HB3 -0.43 -0.11 -0.12 -0.04 2.02 1.31 1pn0B1 PRO 620 HG2 -0.87 0.07 -0.06 -0.04 2.03 1.13 1pn0B1 PRO 620 HG3 -0.90 0.16 -0.44 -0.04 2.03 0.81 1pn0B1 PRO 620 HD2 -2.84 0.03 0.13 -0.04 3.68 0.96 1pn0B1 PRO 620 HD3 -2.85 0.11 0.19 -0.04 3.65 1.06 1pn0B1 ASP 621 H -1.06 0.03 -0.35 -0.55 8.40 6.48 1pn0B1 ASP 621 HA -0.37 0.27 0.80 -0.75 4.63 4.57 1pn0B1 ASP 621 HB2 0.19 -0.01 0.06 -0.04 2.71 2.91 1pn0B1 ASP 621 HB3 -0.26 0.09 -0.02 -0.04 2.70 2.46 1pn0B1 GLY 622 H -0.22 0.59 -0.44 -0.55 8.43 7.82 1pn0B1 GLY 622 HA2 -0.07 0.09 0.21 -0.51 4.01 3.72 1pn0B1 GLY 622 HA3 -0.02 0.11 0.37 -0.51 4.01 3.96 1pn0B1 TYR 623 H 0.18 0.01 -0.31 -0.55 8.29 7.61 1pn0B1 TYR 623 HA 0.08 0.13 0.77 -0.75 4.56 4.78 1pn0B1 TYR 623 HB2 0.15 -0.10 -0.10 -0.04 3.06 2.98 1pn0B1 TYR 623 HB3 0.17 0.10 -0.27 -0.04 2.98 2.94 1pn0B1 TYR 623 HD2 0.06 0.04 -0.47 -0.04 7.15 6.74 1pn0B1 TYR 623 HE2 -0.06 0.04 -0.09 -0.04 6.85 6.69 1pn0B1 THR 624 H 0.13 0.67 0.17 -0.55 8.28 8.70 1pn0B1 THR 624 HA 0.06 0.13 0.56 -0.75 4.39 4.39 1pn0B1 THR 624 HB 0.10 0.11 -0.05 -0.04 4.32 4.44 1pn0B1 THR 624 HG23 0.06 0.02 -0.22 -0.04 1.22 1.03 1pn0B1 SER 625 H -0.04 0.66 0.39 -0.55 8.46 8.92 1pn0B1 SER 625 HA 0.05 0.09 0.99 -0.75 4.49 4.87 1pn0B1 SER 625 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1pn0B1 SER 625 HB3 0.14 0.07 -0.04 -0.04 3.93 4.06 1pn0B1 LEU 626 H -0.13 0.32 0.25 -0.55 8.37 8.26 1pn0B1 LEU 626 HA -0.11 0.19 0.51 -0.75 4.35 4.19 1pn0B1 LEU 626 HB2 -0.54 0.14 -0.16 -0.04 1.64 1.04 1pn0B1 LEU 626 HB3 -0.32 -0.11 0.00 -0.04 1.64 1.17 1pn0B1 LEU 626 HG -0.09 -0.01 -0.31 -0.04 1.64 1.19 1pn0B1 LEU 626 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.79 1pn0B1 LEU 626 HD23 -0.09 -0.02 -0.23 -0.04 0.89 0.51 1pn0B1 VAL 627 H -0.04 0.23 0.16 -0.55 8.24 8.03 1pn0B1 VAL 627 HA -0.03 0.29 1.07 -0.75 4.13 4.70 1pn0B1 VAL 627 HB -0.02 -0.15 0.03 -0.04 2.12 1.95 1pn0B1 VAL 627 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1pn0B1 VAL 627 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 1pn0B1 THR 628 H -0.03 0.81 0.36 -0.55 8.28 8.88 1pn0B1 THR 628 HA -0.02 0.05 0.64 -0.75 4.39 4.30 1pn0B1 THR 628 HB -0.02 0.10 -0.11 -0.04 4.32 4.25 1pn0B1 THR 628 HG23 -0.01 0.08 -0.08 -0.04 1.22 1.17 1pn0B1 ASP 629 H -0.02 0.08 0.21 -0.55 8.40 8.13 1pn0B1 ASP 629 HA -0.04 0.28 0.98 -0.75 4.63 5.09 1pn0B1 ASP 629 HB2 -0.02 -0.04 0.19 -0.04 2.71 2.81 1pn0B1 ASP 629 HB3 -0.02 0.14 0.10 -0.04 2.70 2.88 1pn0B1 LEU 630 H -0.06 0.27 0.08 -0.55 8.37 8.12 1pn0B1 LEU 630 HA -0.34 0.13 0.32 -0.75 4.35 3.71 1pn0B1 LEU 630 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 1pn0B1 LEU 630 HB3 0.01 0.08 -0.00 -0.04 1.64 1.69 1pn0B1 LEU 630 HG -0.13 0.02 -0.06 -0.04 1.64 1.43 1pn0B1 LEU 630 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 1pn0B1 LEU 630 HD23 -0.50 0.01 -0.08 -0.04 0.89 0.27 1pn0B1 GLU 631 H 0.01 0.02 -0.32 -0.55 8.60 7.76 1pn0B1 GLU 631 HA 0.06 0.19 0.62 -0.75 4.29 4.41 1pn0B1 GLU 631 HB2 0.01 -0.03 0.01 -0.04 2.09 2.05 1pn0B1 GLU 631 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1pn0B1 GLU 631 HG2 0.02 0.03 0.01 -0.04 2.34 2.37 1pn0B1 GLU 631 HG3 0.04 0.06 -0.02 -0.04 2.34 2.39 1pn0B1 GLY 632 H 0.01 0.47 -0.43 -0.55 8.43 7.93 1pn0B1 GLY 632 HA2 -0.00 0.07 0.42 -0.51 4.01 3.99 1pn0B1 GLY 632 HA3 0.00 0.01 0.39 -0.51 4.01 3.91 1pn0B1 THR 633 H -0.07 0.48 -0.44 -0.55 8.28 7.71 1pn0B1 THR 633 HA -0.23 0.10 0.31 -0.75 4.39 3.82 1pn0B1 THR 633 HB -1.48 0.00 0.03 -0.04 4.32 2.84 1pn0B1 THR 633 HG23 -0.30 0.03 -0.01 -0.04 1.22 0.89 1pn0B1 ALA 634 H -0.06 0.17 -0.10 -0.55 8.40 7.87 1pn0B1 ALA 634 HA 0.00 0.12 0.44 -0.75 4.34 4.15 1pn0B1 ALA 634 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1pn0B1 GLU 635 H 0.00 0.11 -0.29 -0.55 8.60 7.88 1pn0B1 GLU 635 HA 0.04 0.07 0.42 -0.75 4.29 4.07 1pn0B1 GLU 635 HB2 0.01 0.16 0.12 -0.04 2.09 2.34 1pn0B1 GLU 635 HB3 0.02 0.03 -0.06 -0.04 1.99 1.94 1pn0B1 GLU 635 HG2 0.01 0.24 0.10 -0.04 2.34 2.65 1pn0B1 GLU 635 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1pn0B1 ILE 636 H 0.04 0.31 -0.26 -0.55 8.25 7.79 1pn0B1 ILE 636 HA 0.16 0.05 0.44 -0.75 4.18 4.08 1pn0B1 ILE 636 HB 0.08 0.10 0.14 -0.04 1.89 2.16 1pn0B1 ILE 636 HG12 0.13 -0.02 -0.09 -0.04 1.49 1.47 1pn0B1 ILE 636 HG13 0.07 0.11 -0.02 -0.04 1.21 1.33 1pn0B1 ILE 636 HG23 0.41 -0.00 -0.12 -0.04 0.93 1.17 1pn0B1 ILE 636 HD13 0.23 -0.02 -0.17 -0.04 0.88 0.88 1pn0B1 ASP 637 H 0.11 0.51 -0.11 -0.55 8.40 8.37 1pn0B1 ASP 637 HA 0.27 0.02 0.33 -0.75 4.63 4.49 1pn0B1 ASP 637 HB2 0.10 0.08 0.19 -0.04 2.71 3.03 1pn0B1 ASP 637 HB3 0.13 0.02 -0.07 -0.04 2.70 2.74 1pn0B1 ARG 638 H 0.10 0.52 -0.17 -0.55 8.46 8.37 1pn0B1 ARG 638 HA 0.07 0.03 0.39 -0.75 4.34 4.08 1pn0B1 ARG 638 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 1pn0B1 ARG 638 HB3 0.07 0.06 0.12 -0.04 1.80 2.01 1pn0B1 ARG 638 HG2 0.04 0.02 -0.20 -0.04 1.67 1.49 1pn0B1 ARG 638 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 1pn0B1 ARG 638 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 1pn0B1 ARG 638 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.17 1pn0B1 TYR 639 H 0.16 0.51 -0.23 -0.55 8.29 8.18 1pn0B1 TYR 639 HA -0.08 0.00 0.32 -0.75 4.56 4.04 1pn0B1 TYR 639 HB2 -0.11 -0.04 0.08 -0.04 3.06 2.96 1pn0B1 TYR 639 HB3 -0.21 0.06 0.16 -0.04 2.98 2.95 1pn0B1 TYR 639 HD2 -0.90 -0.03 -0.11 -0.04 7.15 6.07 1pn0B1 TYR 639 HE2 -0.41 -0.04 -0.28 -0.04 6.85 6.08 1pn0B1 PHE 640 H 0.18 0.50 -0.10 -0.55 8.34 8.36 1pn0B1 PHE 640 HA -0.44 0.04 0.48 -0.75 4.62 3.94 1pn0B1 PHE 640 HB2 0.04 0.08 0.11 -0.04 3.15 3.34 1pn0B1 PHE 640 HB3 -0.38 0.02 0.02 -0.04 3.06 2.67 1pn0B1 PHE 640 HD2 -0.26 0.08 0.00 -0.04 7.28 7.05 1pn0B1 PHE 640 HE2 -0.58 -0.02 -0.07 -0.04 7.38 6.67 1pn0B1 PHE 640 HZ 0.06 0.01 -0.15 -0.04 7.32 7.19 1pn0B1 SER 641 H 0.11 0.52 -0.20 -0.55 8.46 8.35 1pn0B1 SER 641 HA 0.17 0.07 0.37 -0.75 4.49 4.35 1pn0B1 SER 641 HB2 0.07 0.07 0.15 -0.04 3.95 4.19 1pn0B1 SER 641 HB3 0.07 -0.07 -0.01 -0.04 3.93 3.87 1pn0B1 GLY 642 H -0.11 0.38 -0.34 -0.55 8.43 7.82 1pn0B1 GLY 642 HA2 -0.04 0.03 0.52 -0.51 4.01 4.02 1pn0B1 GLY 642 HA3 -0.09 -0.02 0.32 -0.51 4.01 3.72 1pn0B1 ILE 643 H -0.18 0.37 -0.34 -0.55 8.25 7.56 1pn0B1 ILE 643 HA -0.08 0.05 0.87 -0.75 4.18 4.27 1pn0B1 ILE 643 HB -0.32 0.04 0.15 -0.04 1.89 1.72 1pn0B1 ILE 643 HG12 -0.14 -0.10 -0.19 -0.04 1.49 1.02 1pn0B1 ILE 643 HG13 -0.37 0.01 -0.19 -0.04 1.21 0.62 1pn0B1 ILE 643 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.80 1pn0B1 ILE 643 HD13 -0.77 -0.02 -0.03 -0.04 0.88 0.03 1pn0B1 LEU 644 H -0.24 0.62 0.27 -0.55 8.37 8.46 1pn0B1 LEU 644 HA -0.08 0.25 0.92 -0.75 4.35 4.68 1pn0B1 LEU 644 HB2 -1.19 -0.06 0.03 -0.04 1.64 0.38 1pn0B1 LEU 644 HB3 -0.37 0.15 0.10 -0.04 1.64 1.48 1pn0B1 LEU 644 HG -0.28 -0.13 0.05 -0.04 1.64 1.24 1pn0B1 LEU 644 HD13 -0.49 -0.01 -0.02 -0.04 0.93 0.37 1pn0B1 LEU 644 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1pn0B1 VAL 645 H 0.03 0.63 0.17 -0.55 8.24 8.51 1pn0B1 VAL 645 HA 0.11 0.04 0.78 -0.75 4.13 4.31 1pn0B1 VAL 645 HB 0.06 0.18 -0.03 -0.04 2.12 2.28 1pn0B1 VAL 645 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1pn0B1 VAL 645 HG23 0.03 -0.05 -0.37 -0.04 0.95 0.52 1pn0B1 GLU 646 H 0.15 0.03 0.07 -0.55 8.60 8.30 1pn0B1 GLU 646 HA 0.13 0.14 0.43 -0.75 4.29 4.23 1pn0B1 GLU 646 HB2 0.02 -0.14 0.10 -0.04 2.09 2.03 1pn0B1 GLU 646 HB3 -0.04 0.19 -0.08 -0.04 1.99 2.02 1pn0B1 GLU 646 HG2 -0.32 0.20 0.00 -0.04 2.34 2.18 1pn0B1 GLU 646 HG3 -0.08 -0.07 -0.02 -0.04 2.34 2.12 1pn0B1 PRO 647 HA 0.03 0.10 0.44 -0.51 4.44 4.50 1pn0B1 PRO 647 HB2 -0.00 0.00 -0.25 -0.04 2.28 1.99 1pn0B1 PRO 647 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1pn0B1 PRO 647 HG2 -0.00 -0.01 -0.44 -0.04 2.03 1.54 1pn0B1 PRO 647 HG3 0.05 0.14 -0.08 -0.04 2.03 2.10 1pn0B1 PRO 647 HD2 -0.03 0.34 0.23 -0.04 3.68 4.18 1pn0B1 PRO 647 HD3 0.13 0.20 0.27 -0.04 3.65 4.21 1pn0B1 LYS 648 H 0.01 0.12 0.15 -0.55 8.42 8.15 1pn0B1 LYS 648 HA -0.00 0.09 0.35 -0.75 4.32 4.01 1pn0B1 LYS 648 HB2 0.00 -0.03 0.10 -0.04 1.87 1.91 1pn0B1 LYS 648 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 1pn0B1 LYS 648 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 1pn0B1 LYS 648 HG3 0.01 0.03 0.13 -0.04 1.46 1.60 1pn0B1 LYS 648 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1pn0B1 LYS 648 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1pn0B1 LYS 648 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1pn0B1 LYS 648 HE3 0.01 0.06 0.04 -0.04 2.99 3.07 1pn0B1 GLU 649 H -0.01 0.13 -0.14 -0.55 8.60 8.04 1pn0B1 GLU 649 HA -0.02 0.14 0.88 -0.75 4.29 4.54 1pn0B1 GLU 649 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.15 1pn0B1 GLU 649 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 1pn0B1 GLU 649 HG2 -0.01 0.11 -0.32 -0.04 2.34 2.07 1pn0B1 GLU 649 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 1pn0B1 LYS 650 H -0.04 0.11 0.07 -0.55 8.42 8.00 1pn0B1 LYS 650 HA -0.05 0.22 0.66 -0.75 4.32 4.40 1pn0B1 LYS 650 HB2 -0.08 -0.14 0.05 -0.04 1.87 1.67 1pn0B1 LYS 650 HB3 -0.10 0.26 0.22 -0.04 1.79 2.13 1pn0B1 LYS 650 HG2 -0.11 0.36 0.06 -0.04 1.46 1.72 1pn0B1 LYS 650 HG3 -0.06 -0.02 -0.21 -0.04 1.46 1.13 1pn0B1 LYS 650 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 1pn0B1 LYS 650 HD3 -0.07 -0.06 0.00 -0.04 1.68 1.51 1pn0B1 LYS 650 HE2 -0.09 -0.00 0.01 -0.04 2.99 2.87 1pn0B1 LYS 650 HE3 -0.14 0.00 0.01 -0.04 2.99 2.83 1pn0B1 SER 651 H -0.07 0.70 0.19 -0.55 8.46 8.74 1pn0B1 SER 651 HA -0.05 -0.16 0.41 -0.75 4.49 3.93 1pn0B1 SER 651 HB2 -0.06 0.09 -0.13 -0.04 3.95 3.81 1pn0B1 SER 651 HB3 -0.08 0.07 0.15 -0.04 3.93 4.03 1pn0B1 GLY 652 H -0.09 0.45 0.00 -0.55 8.43 8.25 1pn0B1 GLY 652 HA2 -0.09 0.06 0.30 -0.51 4.01 3.77 1pn0B1 GLY 652 HA3 -0.07 0.02 0.49 -0.51 4.01 3.95 1pn0B1 ALA 653 H -0.07 -0.03 0.13 -0.55 8.40 7.88 1pn0B1 ALA 653 HA -0.10 0.20 0.14 -0.75 4.34 3.82 1pn0B1 ALA 653 HB3 -0.06 -0.04 0.08 -0.04 1.41 1.34 1pn0B1 GLN 654 H -0.09 0.47 0.27 -0.55 8.47 8.56 1pn0B1 GLN 654 HA -0.08 0.04 0.57 -0.75 4.36 4.14 1pn0B1 GLN 654 HB2 -0.09 0.07 0.11 -0.04 2.15 2.19 1pn0B1 GLN 654 HB3 -0.08 -0.02 0.22 -0.04 2.02 2.10 1pn0B1 GLN 654 HG2 -0.07 -0.06 -0.06 -0.04 2.40 2.17 1pn0B1 GLN 654 HG3 -0.06 0.06 -0.19 -0.04 2.39 2.16 1pn0B1 GLN 654 HE21 -0.11 -0.01 0.03 -0.04 6.97 6.84 1pn0B1 GLN 654 HE22 -0.10 0.04 -0.03 -0.04 7.69 7.55 1pn0B1 THR 655 H -0.06 0.09 0.22 -0.55 8.28 7.98 1pn0B1 THR 655 HA -0.04 0.23 0.90 -0.75 4.39 4.73 1pn0B1 THR 655 HB -0.03 -0.06 0.05 -0.04 4.32 4.23 1pn0B1 THR 655 HG23 -0.04 0.06 -0.15 -0.04 1.22 1.05 1pn0B1 GLU 656 H -0.06 -0.02 0.07 -0.55 8.60 8.05 1pn0B1 GLU 656 HA -0.04 0.01 0.37 -0.75 4.29 3.88 1pn0B1 GLU 656 HB2 -0.08 0.00 0.13 -0.04 2.09 2.11 1pn0B1 GLU 656 HB3 -0.07 -0.03 0.09 -0.04 1.99 1.94 1pn0B1 GLU 656 HG2 -0.03 0.39 -0.12 -0.04 2.34 2.53 1pn0B1 GLU 656 HG3 -0.06 -0.09 0.11 -0.04 2.34 2.26 1pn0B1 ALA 657 H -0.02 0.05 0.18 -0.55 8.40 8.07 1pn0B1 ALA 657 HA -0.01 0.13 0.60 -0.75 4.34 4.30 1pn0B1 ALA 657 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 1pn0B1 ASP 658 H -0.02 0.13 0.15 -0.55 8.40 8.11 1pn0B1 ASP 658 HA -0.01 0.15 0.38 -0.75 4.63 4.39 1pn0B1 ASP 658 HB2 -0.05 0.12 0.21 -0.04 2.71 2.95 1pn0B1 ASP 658 HB3 -0.06 -0.06 0.22 -0.04 2.70 2.76 1pn0B1 TRP 659 H 0.21 0.21 0.17 -0.55 7.97 8.01 1pn0B1 TRP 659 HA -0.08 0.08 0.33 -0.75 4.62 4.19 1pn0B1 TRP 659 HB2 -0.28 0.02 0.11 -0.04 3.23 3.04 1pn0B1 TRP 659 HB3 -0.33 0.08 0.14 -0.04 3.23 3.08 1pn0B1 TRP 659 HD1 -0.24 0.02 0.02 -0.04 7.22 6.97 1pn0B1 TRP 659 HE1 -0.40 0.61 -0.10 -0.04 10.20 10.27 1pn0B1 TRP 659 HE3 0.15 0.05 -0.13 -0.04 7.59 7.61 1pn0B1 TRP 659 HZ2 -1.49 0.15 -0.15 -0.04 7.44 5.91 1pn0B1 TRP 659 HZ3 0.39 0.05 -0.02 -0.04 7.13 7.51 1pn0B1 TRP 659 HH2 0.10 0.03 -0.02 -0.04 7.19 7.26 1pn0B1 THR 660 H -0.65 0.06 -0.41 -0.55 8.28 6.72 1pn0B1 THR 660 HA -0.45 0.17 0.59 -0.75 4.39 3.95 1pn0B1 THR 660 HB -0.42 0.00 0.09 -0.04 4.32 3.95 1pn0B1 THR 660 HG23 -1.38 -0.02 -0.04 -0.04 1.22 -0.25 1pn0B1 LYS 661 H -0.14 0.31 -0.23 -0.55 8.42 7.80 1pn0B1 LYS 661 HA -0.10 0.16 0.71 -0.75 4.32 4.34 1pn0B1 LYS 661 HB2 -0.04 0.06 0.03 -0.04 1.87 1.87 1pn0B1 LYS 661 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.74 1pn0B1 LYS 661 HG2 -0.11 -0.09 -0.01 -0.04 1.46 1.21 1pn0B1 LYS 661 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1pn0B1 LYS 661 HD2 -0.07 0.00 0.00 -0.04 1.69 1.58 1pn0B1 LYS 661 HD3 -0.13 0.04 -0.17 -0.04 1.68 1.38 1pn0B1 LYS 661 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.85 1pn0B1 LYS 661 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1pn0B1 SER 662 H 0.01 0.13 -0.27 -0.55 8.46 7.78 1pn0B1 SER 662 HA 0.05 0.01 0.08 -0.75 4.49 3.88 1pn0B1 SER 662 HB2 0.13 -0.02 0.01 -0.04 3.95 4.03 1pn0B1 SER 662 HB3 0.16 -0.01 0.04 -0.04 3.93 4.08