============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 5 1.000 85.495 64.990 63.655 -99.200 -91.000 PHE 37 1.000 78.761 44.791 49.228 -99.200 -91.000 PHE 60 1.000 61.088 34.633 77.588 -99.200 -91.000 TYR 62 0.840 50.316 38.904 77.846 -99.200 -91.000 PHE 83 1.000 68.273 46.167 72.529 -99.200 -91.000 TYR 85 0.840 75.593 39.376 69.902 -99.200 -91.000 TYR 88 0.840 71.058 42.086 60.088 -99.200 -91.000 HIS 93 0.900 74.349 41.491 56.699 -99.200 -91.000 HIS 108 0.900 58.489 40.634 85.305 -99.200 -91.000 PHE 114 1.000 66.855 32.635 76.120 -99.200 -91.000 PHE 115 1.000 68.828 28.372 78.309 -99.200 -91.000 PHE 118 1.000 62.896 33.264 72.643 -99.200 -91.000 PHE 138 1.000 82.847 33.131 79.244 -99.200 -91.000 PHE 146 1.000 61.726 31.366 63.077 -99.200 -91.000 PHE 205 1.000 82.941 50.550 60.907 -99.200 -91.000 TRP 215 1.040 94.798 42.195 54.048 -99.200 -91.000 TRP6 215 1.020 95.151 42.468 56.361 -99.200 -91.000 TYR 222 0.840 88.041 37.522 60.989 -99.200 -91.000 PHE 226 1.000 94.504 28.203 65.444 -99.200 -91.000 PHE 228 1.000 97.594 34.962 63.383 -99.200 -91.000 TRP 234 1.040 91.148 41.469 61.921 -99.200 -91.000 TRP6 234 1.020 93.189 42.604 61.532 -99.200 -91.000 TYR 245 0.840 93.726 59.526 57.390 -99.200 -91.000 PHE 257 1.000 93.443 48.604 58.961 -99.200 -91.000 PHE 258 1.000 96.380 47.083 54.519 -99.200 -91.000 TRP 264 1.040 99.529 52.091 67.522 -99.200 -91.000 TRP6 264 1.020 97.851 53.657 66.944 -99.200 -91.000 TRP 266 1.040 101.704 47.843 67.014 -99.200 -91.000 TRP6 266 1.020 99.388 47.997 67.439 -99.200 -91.000 TRP 285 1.040 93.759 46.875 78.738 -99.200 -91.000 TRP6 285 1.020 95.095 48.753 78.217 -99.200 -91.000 TYR 290 0.840 93.492 45.582 87.320 -99.200 -91.000 HIS 296 0.900 96.169 42.577 77.447 -99.200 -91.000 TYR 305 0.840 82.019 50.362 83.660 -99.200 -91.000 HIS 312 0.900 95.022 37.643 77.386 -99.200 -91.000 PHE 326 1.000 98.414 45.627 60.492 -99.200 -91.000 PHE 337 1.000 94.901 54.626 46.827 -99.200 -91.000 TRP 343 1.040 90.745 48.093 44.851 -99.200 -91.000 TRP6 343 1.020 91.667 49.013 46.827 -99.200 -91.000 PHE 347 1.000 90.397 42.635 48.756 -99.200 -91.000 PHE 352 1.000 101.490 28.216 57.830 -99.200 -91.000 PHE 353 1.000 99.803 24.465 55.173 -99.200 -91.000 PHE 354 1.000 102.821 26.485 47.641 -99.200 -91.000 TYR 356 0.840 106.918 30.171 57.790 -99.200 -91.000 PHE 358 1.000 113.673 22.637 58.544 -99.200 -91.000 TYR 359 0.840 105.360 24.526 56.943 -99.200 -91.000 TYR 365 0.840 95.849 10.623 65.346 -99.200 -91.000 HIS 373 0.900 88.040 15.109 66.107 -99.200 -91.000 TRP 376 1.040 91.729 14.617 71.838 -99.200 -91.000 TRP6 376 1.020 93.075 15.511 73.573 -99.200 -91.000 HIS 401 0.900 102.461 32.544 60.120 -99.200 -91.000 PHE 403 1.000 96.616 27.555 57.434 -99.200 -91.000 PHE 407 1.000 94.939 21.555 56.329 -99.200 -91.000 TYR 411 0.840 91.029 7.967 57.192 -99.200 -91.000 TYR 419 0.840 92.123 5.458 67.901 -99.200 -91.000 TYR 446 0.840 84.665 11.610 64.170 -99.200 -91.000 TYR 451 0.840 100.206 20.828 58.889 -99.200 -91.000 PHE 456 1.000 114.087 25.434 63.522 -99.200 -91.000 HIS 468 0.900 111.323 15.041 73.140 -99.200 -91.000 PHE 474 1.000 99.985 21.407 72.210 -99.200 -91.000 PHE 481 1.000 91.523 21.389 80.310 -99.200 -91.000 TYR 485 0.840 89.771 16.018 77.133 -99.200 -91.000 HIS 488 0.900 97.988 6.857 75.824 -99.200 -91.000 PHE 491 1.000 88.672 11.562 73.601 -99.200 -91.000 PHE 497 1.000 111.493 20.033 62.671 -99.200 -91.000 TYR 501 0.840 111.153 17.880 47.969 -99.200 -91.000 PHE 508 1.000 101.598 21.989 49.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa0A1 SER 3 HA 0.00 -0.01 0.21 -0.75 4.49 3.94 1fa0A1 SER 3 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 1fa0A1 SER 3 HB3 -0.02 0.06 0.07 -0.04 3.93 3.99 1fa0A1 GLN 4 H -0.06 0.12 0.09 -0.55 8.47 8.07 1fa0A1 GLN 4 HA 0.23 0.05 0.33 -0.75 4.36 4.22 1fa0A1 GLN 4 HB2 0.07 0.39 0.69 -0.04 2.15 3.26 1fa0A1 GLN 4 HB3 0.05 -0.08 -0.10 -0.04 2.02 1.85 1fa0A1 GLN 4 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 1fa0A1 GLN 4 HG3 0.09 -0.00 -0.10 -0.04 2.39 2.34 1fa0A1 GLN 4 HE21 0.06 0.00 0.04 -0.04 6.97 7.02 1fa0A1 GLN 4 HE22 0.10 0.02 0.01 -0.04 7.69 7.78 1fa0A1 LYS 5 H -0.02 0.18 0.04 -0.55 8.42 8.07 1fa0A1 LYS 5 HA 0.02 0.15 0.47 -0.75 4.32 4.21 1fa0A1 LYS 5 HB2 -0.01 0.03 0.14 -0.04 1.87 2.00 1fa0A1 LYS 5 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1fa0A1 LYS 5 HG2 -0.05 0.10 -0.27 -0.04 1.46 1.20 1fa0A1 LYS 5 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.33 1fa0A1 LYS 5 HD2 -0.03 -0.08 0.02 -0.04 1.69 1.56 1fa0A1 LYS 5 HD3 -0.07 -0.09 0.01 -0.04 1.68 1.48 1fa0A1 LYS 5 HE2 -0.06 0.42 -0.00 -0.04 2.99 3.31 1fa0A1 LYS 5 HE3 -0.04 -0.10 -0.05 -0.04 2.99 2.77 1fa0A1 VAL 6 H -0.22 -0.12 -0.48 -0.55 8.24 6.87 1fa0A1 VAL 6 HA -0.19 0.21 0.30 -0.75 4.13 3.70 1fa0A1 VAL 6 HB -0.39 -0.11 -0.00 -0.04 2.12 1.58 1fa0A1 VAL 6 HG13 -0.77 -0.00 -0.18 -0.04 0.97 -0.02 1fa0A1 VAL 6 HG23 -0.17 0.02 -0.31 -0.04 0.95 0.45 1fa0A1 PHE 7 H -0.07 0.21 -0.53 -0.55 8.34 7.40 1fa0A1 PHE 7 HA 0.00 0.33 0.88 -0.75 4.62 5.08 1fa0A1 PHE 7 HB2 -0.01 0.08 0.09 -0.04 3.15 3.28 1fa0A1 PHE 7 HB3 -0.01 -0.05 0.16 -0.04 3.06 3.12 1fa0A1 PHE 7 HD2 -0.00 0.17 0.06 -0.04 7.28 7.46 1fa0A1 PHE 7 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 1fa0A1 PHE 7 HZ 0.00 -0.04 -0.04 -0.04 7.32 7.20 1fa0A1 GLY 8 H 0.02 0.32 -0.23 -0.55 8.43 7.99 1fa0A1 GLY 8 HA2 0.04 0.21 0.36 -0.51 4.01 4.11 1fa0A1 GLY 8 HA3 0.07 0.08 0.33 -0.51 4.01 3.98 1fa0A1 ILE 9 H 0.06 0.21 0.04 -0.55 8.25 8.00 1fa0A1 ILE 9 HA 0.04 0.08 0.33 -0.75 4.18 3.88 1fa0A1 ILE 9 HB 0.04 -0.02 0.09 -0.04 1.89 1.96 1fa0A1 ILE 9 HG12 0.07 0.04 -0.00 -0.04 1.49 1.56 1fa0A1 ILE 9 HG13 0.04 0.07 -0.35 -0.04 1.21 0.93 1fa0A1 ILE 9 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 1fa0A1 ILE 9 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.82 1fa0A1 THR 10 H 0.05 0.17 -0.45 -0.55 8.28 7.50 1fa0A1 THR 10 HA 0.00 0.15 0.95 -0.75 4.39 4.74 1fa0A1 THR 10 HB -0.03 -0.03 0.14 -0.04 4.32 4.36 1fa0A1 THR 10 HG23 -0.02 -0.04 -0.13 -0.04 1.22 0.99 1fa0A1 GLY 11 H 0.05 0.27 -0.15 -0.55 8.43 8.05 1fa0A1 GLY 11 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 1fa0A1 GLY 11 HA3 -0.02 -0.01 0.46 -0.51 4.01 3.93 1fa0A1 PRO 12 HA -0.04 0.13 0.56 -0.51 4.44 4.59 1fa0A1 PRO 12 HB2 -0.12 -0.08 -0.05 -0.04 2.28 1.99 1fa0A1 PRO 12 HB3 0.03 0.15 0.12 -0.04 2.02 2.28 1fa0A1 PRO 12 HG2 -0.20 -0.04 -0.03 -0.04 2.03 1.72 1fa0A1 PRO 12 HG3 -0.45 -0.04 0.03 -0.04 2.03 1.53 1fa0A1 PRO 12 HD2 -0.19 0.02 0.22 -0.04 3.68 3.68 1fa0A1 PRO 12 HD3 -0.18 0.12 0.20 -0.04 3.65 3.74 1fa0A1 VAL 13 H -0.31 0.61 0.42 -0.55 8.24 8.41 1fa0A1 VAL 13 HA -0.15 0.13 0.72 -0.75 4.13 4.08 1fa0A1 VAL 13 HB -0.76 0.09 0.19 -0.04 2.12 1.60 1fa0A1 VAL 13 HG13 -0.19 -0.04 -0.14 -0.04 0.97 0.56 1fa0A1 VAL 13 HG23 -0.11 0.00 0.03 -0.04 0.95 0.83 1fa0A1 SER 14 H -0.31 0.46 0.28 -0.55 8.46 8.34 1fa0A1 SER 14 HA -0.08 0.10 0.65 -0.75 4.49 4.41 1fa0A1 SER 14 HB2 -0.03 0.12 -0.03 -0.04 3.95 3.97 1fa0A1 SER 14 HB3 -0.03 0.02 -0.01 -0.04 3.93 3.86 1fa0A1 THR 15 H -0.04 0.13 0.13 -0.55 8.28 7.95 1fa0A1 THR 15 HA -0.00 0.22 0.79 -0.75 4.39 4.65 1fa0A1 THR 15 HB -0.03 0.00 0.11 -0.04 4.32 4.36 1fa0A1 THR 15 HG23 -0.13 0.03 -0.06 -0.04 1.22 1.02 1fa0A1 VAL 16 H 0.01 -0.02 -0.09 -0.55 8.24 7.60 1fa0A1 VAL 16 HA 0.02 -0.03 0.33 -0.75 4.13 3.69 1fa0A1 VAL 16 HB 0.05 -0.00 0.02 -0.04 2.12 2.14 1fa0A1 VAL 16 HG13 0.03 0.10 -0.08 -0.04 0.97 0.97 1fa0A1 VAL 16 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 1fa0A1 GLY 17 H 0.03 -0.01 0.15 -0.55 8.43 8.05 1fa0A1 GLY 17 HA2 0.05 0.40 0.57 -0.51 4.01 4.52 1fa0A1 GLY 17 HA3 0.04 -0.05 0.38 -0.51 4.01 3.87 1fa0A1 ALA 18 H 0.04 0.18 0.19 -0.55 8.40 8.27 1fa0A1 ALA 18 HA 0.04 0.12 0.78 -0.75 4.34 4.53 1fa0A1 ALA 18 HB3 0.05 -0.03 0.07 -0.04 1.41 1.47 1fa0A1 THR 19 H 0.03 0.14 0.21 -0.55 8.28 8.10 1fa0A1 THR 19 HA 0.03 0.18 0.50 -0.75 4.39 4.34 1fa0A1 THR 19 HB 0.03 0.01 0.16 -0.04 4.32 4.48 1fa0A1 THR 19 HG23 0.01 0.06 0.08 -0.04 1.22 1.34 1fa0A1 ALA 20 H 0.03 0.23 0.20 -0.55 8.40 8.32 1fa0A1 ALA 20 HA 0.04 0.10 0.37 -0.75 4.34 4.10 1fa0A1 ALA 20 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1fa0A1 ALA 21 H 0.05 0.07 -0.30 -0.55 8.40 7.66 1fa0A1 ALA 21 HA 0.06 0.13 0.50 -0.75 4.34 4.28 1fa0A1 ALA 21 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1fa0A1 GLU 22 H 0.08 0.17 -0.14 -0.55 8.60 8.17 1fa0A1 GLU 22 HA 0.25 0.10 0.45 -0.75 4.29 4.35 1fa0A1 GLU 22 HB2 0.08 0.15 0.15 -0.04 2.09 2.43 1fa0A1 GLU 22 HB3 0.13 -0.09 0.07 -0.04 1.99 2.06 1fa0A1 GLU 22 HG2 0.03 0.08 0.06 -0.04 2.34 2.47 1fa0A1 GLU 22 HG3 0.05 -0.04 0.09 -0.04 2.34 2.40 1fa0A1 ASN 23 H 0.08 0.42 -0.29 -0.55 8.53 8.19 1fa0A1 ASN 23 HA 0.08 -0.02 0.49 -0.75 4.76 4.56 1fa0A1 ASN 23 HB2 0.05 0.14 0.08 -0.04 2.88 3.11 1fa0A1 ASN 23 HB3 0.05 0.01 -0.01 -0.04 2.79 2.79 1fa0A1 ASN 23 HD21 0.04 0.03 -0.02 -0.04 7.03 7.03 1fa0A1 ASN 23 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1fa0A1 LYS 24 H 0.08 0.34 -0.33 -0.55 8.42 7.95 1fa0A1 LYS 24 HA 0.06 0.04 0.49 -0.75 4.32 4.16 1fa0A1 LEU 25 H 0.15 0.42 -0.07 -0.55 8.37 8.32 1fa0A1 LEU 25 HA 0.21 0.07 0.45 -0.75 4.35 4.33 1fa0A1 LEU 25 HB2 0.26 0.04 0.14 -0.04 1.64 2.05 1fa0A1 LEU 25 HB3 0.21 -0.02 0.02 -0.04 1.64 1.80 1fa0A1 LEU 25 HG 0.10 0.06 0.08 -0.04 1.64 1.84 1fa0A1 LEU 25 HD13 -0.11 0.01 -0.01 -0.04 0.93 0.78 1fa0A1 LEU 25 HD23 -0.07 -0.00 0.04 -0.04 0.89 0.81 1fa0A1 ASN 26 H 0.15 0.34 -0.37 -0.55 8.53 8.11 1fa0A1 ASN 26 HA 0.01 0.02 0.51 -0.75 4.76 4.54 1fa0A1 ASN 26 HB2 0.10 -0.05 0.16 -0.04 2.88 3.05 1fa0A1 ASN 26 HB3 0.06 0.18 0.20 -0.04 2.79 3.19 1fa0A1 ASN 26 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 1fa0A1 ASN 26 HD22 0.00 0.13 -0.29 -0.04 7.74 7.54 1fa0A1 ASP 27 H 0.07 0.56 -0.13 -0.55 8.40 8.34 1fa0A1 ASP 27 HA 0.01 0.03 0.54 -0.75 4.63 4.45 1fa0A1 ASP 27 HB2 0.05 0.16 0.25 -0.04 2.71 3.12 1fa0A1 ASP 27 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 1fa0A1 SER 28 H 0.12 0.45 -0.19 -0.55 8.46 8.30 1fa0A1 SER 28 HA 0.09 0.06 0.50 -0.75 4.49 4.38 1fa0A1 SER 28 HB2 0.21 -0.06 0.10 -0.04 3.95 4.16 1fa0A1 SER 28 HB3 0.14 0.07 0.12 -0.04 3.93 4.21 1fa0A1 LEU 29 H -0.06 0.35 -0.35 -0.55 8.37 7.76 1fa0A1 LEU 29 HA -1.08 0.01 0.49 -0.75 4.35 3.01 1fa0A1 LEU 29 HB2 -1.86 0.02 0.12 -0.04 1.64 -0.11 1fa0A1 LEU 29 HB3 -0.45 0.13 0.26 -0.04 1.64 1.53 1fa0A1 LEU 29 HG -0.41 0.01 -0.39 -0.04 1.64 0.82 1fa0A1 LEU 29 HD13 -0.92 -0.01 -0.02 -0.04 0.93 -0.05 1fa0A1 LEU 29 HD23 -0.49 -0.01 -0.12 -0.04 0.89 0.23 1fa0A1 ILE 30 H -0.12 0.52 -0.08 -0.55 8.25 8.02 1fa0A1 ILE 30 HA -0.00 0.02 0.39 -0.75 4.18 3.84 1fa0A1 ILE 30 HB -0.01 0.12 0.18 -0.04 1.89 2.13 1fa0A1 ILE 30 HG12 0.01 -0.04 0.06 -0.04 1.49 1.48 1fa0A1 ILE 30 HG13 -0.05 0.15 0.12 -0.04 1.21 1.39 1fa0A1 ILE 30 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1fa0A1 ILE 30 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1fa0A1 GLN 31 H 0.00 0.36 -0.40 -0.55 8.47 7.88 1fa0A1 GLN 31 HA 0.04 0.02 0.41 -0.75 4.36 4.08 1fa0A1 GLN 31 HB2 0.04 0.16 0.20 -0.04 2.15 2.51 1fa0A1 GLN 31 HB3 0.06 0.08 0.14 -0.04 2.02 2.26 1fa0A1 GLN 31 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 1fa0A1 GLN 31 HG3 0.04 -0.01 -0.03 -0.04 2.39 2.35 1fa0A1 GLN 31 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 1fa0A1 GLN 31 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 1fa0A1 GLU 32 H 0.04 0.52 -0.14 -0.55 8.60 8.48 1fa0A1 GLU 32 HA 0.09 0.01 0.40 -0.75 4.29 4.03 1fa0A1 GLU 32 HB2 0.20 -0.02 0.16 -0.04 2.09 2.38 1fa0A1 GLU 32 HB3 0.14 0.16 0.16 -0.04 1.99 2.41 1fa0A1 GLU 32 HG2 0.51 -0.04 -0.17 -0.04 2.34 2.59 1fa0A1 GLU 32 HG3 0.24 0.05 -0.21 -0.04 2.34 2.38 1fa0A1 LEU 33 H -0.02 0.51 -0.18 -0.55 8.37 8.14 1fa0A1 LEU 33 HA -0.19 0.06 0.33 -0.75 4.35 3.79 1fa0A1 LEU 33 HB2 0.00 0.12 0.14 -0.04 1.64 1.85 1fa0A1 LEU 33 HB3 -0.38 -0.05 -0.01 -0.04 1.64 1.16 1fa0A1 LEU 33 HG -0.14 0.15 0.01 -0.04 1.64 1.61 1fa0A1 LEU 33 HD13 -0.16 -0.03 -0.05 -0.04 0.93 0.65 1fa0A1 LEU 33 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.37 1fa0A1 LYS 34 H 0.10 0.53 -0.27 -0.55 8.42 8.22 1fa0A1 LYS 34 HA 0.22 -0.09 0.46 -0.75 4.32 4.16 1fa0A1 LYS 35 H 0.04 0.53 -0.05 -0.55 8.42 8.38 1fa0A1 LYS 35 HA 0.02 -0.01 0.41 -0.75 4.32 3.99 1fa0A1 LYS 35 HB2 0.04 -0.03 0.13 -0.04 1.87 1.96 1fa0A1 LYS 35 HB3 0.04 0.14 0.16 -0.04 1.79 2.09 1fa0A1 LYS 35 HG2 0.02 0.04 -0.08 -0.04 1.46 1.39 1fa0A1 LYS 35 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 1fa0A1 LYS 35 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1fa0A1 LYS 35 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.67 1fa0A1 LYS 35 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1fa0A1 LYS 35 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 1fa0A1 GLU 36 H -0.03 0.39 -0.41 -0.55 8.60 8.00 1fa0A1 GLU 36 HA -0.04 0.07 0.54 -0.75 4.29 4.11 1fa0A1 GLU 36 HB2 -0.17 0.05 0.08 -0.04 2.09 2.01 1fa0A1 GLU 36 HB3 -0.15 -0.02 0.12 -0.04 1.99 1.89 1fa0A1 GLU 36 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 1fa0A1 GLU 36 HG3 -0.16 -0.07 -0.07 -0.04 2.34 2.01 1fa0A1 GLY 37 H -0.02 0.49 -0.63 -0.55 8.43 7.72 1fa0A1 GLY 37 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 1fa0A1 GLY 37 HA3 -0.04 -0.02 0.37 -0.51 4.01 3.80 1fa0A1 SER 38 H -0.18 0.45 -0.07 -0.55 8.46 8.12 1fa0A1 SER 38 HA -0.25 0.07 0.43 -0.75 4.49 3.99 1fa0A1 SER 38 HB2 -0.39 0.03 0.04 -0.04 3.95 3.59 1fa0A1 SER 38 HB3 -0.76 -0.11 -0.01 -0.04 3.93 3.00 1fa0A1 PHE 39 H -0.10 -0.01 -0.10 -0.55 8.34 7.57 1fa0A1 PHE 39 HA -0.14 0.22 0.56 -0.75 4.62 4.51 1fa0A1 PHE 39 HB2 -0.06 -0.02 -0.03 -0.04 3.15 3.00 1fa0A1 PHE 39 HB3 -0.08 -0.02 0.12 -0.04 3.06 3.04 1fa0A1 PHE 39 HD2 -0.08 0.02 -0.03 -0.04 7.28 7.15 1fa0A1 PHE 39 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.27 1fa0A1 PHE 39 HZ -0.09 -0.05 -0.00 -0.04 7.32 7.14 1fa0A1 GLU 40 H 0.07 0.13 0.10 -0.55 8.60 8.35 1fa0A1 GLU 40 HA 0.02 0.24 0.84 -0.75 4.29 4.63 1fa0A1 GLU 40 HB2 0.02 -0.12 0.08 -0.04 2.09 2.03 1fa0A1 GLU 40 HB3 -0.03 0.08 -0.14 -0.04 1.99 1.86 1fa0A1 GLU 40 HG2 -0.14 0.06 -0.14 -0.04 2.34 2.08 1fa0A1 GLU 40 HG3 0.04 -0.06 -0.25 -0.04 2.34 2.03 1fa0A1 THR 41 H 0.02 0.14 0.16 -0.55 8.28 8.06 1fa0A1 THR 41 HA 0.01 0.22 0.66 -0.75 4.39 4.52 1fa0A1 THR 41 HB 0.01 -0.01 0.14 -0.04 4.32 4.41 1fa0A1 THR 41 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 1fa0A1 GLU 42 H 0.00 0.24 0.19 -0.55 8.60 8.48 1fa0A1 GLU 42 HA 0.02 0.10 0.34 -0.75 4.29 4.00 1fa0A1 GLU 42 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1fa0A1 GLU 42 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 1fa0A1 GLU 42 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 1fa0A1 GLU 42 HG3 -0.02 -0.01 0.14 -0.04 2.34 2.42 1fa0A1 GLN 43 H 0.01 0.01 -0.50 -0.55 8.47 7.44 1fa0A1 GLN 43 HA 0.02 0.12 0.45 -0.75 4.36 4.18 1fa0A1 GLN 43 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 1fa0A1 GLN 43 HB3 0.01 0.08 -0.05 -0.04 2.02 2.02 1fa0A1 GLN 43 HG2 0.01 -0.01 0.01 -0.04 2.40 2.36 1fa0A1 GLN 43 HG3 0.00 0.04 0.00 -0.04 2.39 2.40 1fa0A1 GLN 43 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 1fa0A1 GLN 43 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1fa0A1 GLU 44 H 0.02 0.10 -0.01 -0.55 8.60 8.17 1fa0A1 GLU 44 HA 0.02 0.10 0.43 -0.75 4.29 4.09 1fa0A1 GLU 44 HB2 0.04 -0.00 0.09 -0.04 2.09 2.17 1fa0A1 GLU 44 HB3 0.03 0.14 0.10 -0.04 1.99 2.22 1fa0A1 GLU 44 HG2 0.01 0.08 0.07 -0.04 2.34 2.47 1fa0A1 GLU 44 HG3 0.02 -0.16 0.16 -0.04 2.34 2.31 1fa0A1 THR 45 H 0.06 0.43 -0.32 -0.55 8.28 7.90 1fa0A1 THR 45 HA 0.16 0.08 0.41 -0.75 4.39 4.29 1fa0A1 THR 45 HB 0.08 0.07 0.05 -0.04 4.32 4.47 1fa0A1 THR 45 HG23 0.14 -0.00 -0.17 -0.04 1.22 1.14 1fa0A1 ALA 46 H 0.05 0.46 -0.14 -0.55 8.40 8.22 1fa0A1 ALA 46 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 1fa0A1 ALA 46 HB3 0.03 0.04 0.15 -0.04 1.41 1.59 1fa0A1 ASN 47 H 0.03 0.34 -0.41 -0.55 8.53 7.94 1fa0A1 ASN 47 HA 0.02 0.02 0.50 -0.75 4.76 4.54 1fa0A1 ASN 47 HB2 0.01 0.14 0.09 -0.04 2.88 3.08 1fa0A1 ASN 47 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 1fa0A1 ASN 47 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.89 1fa0A1 ASN 47 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.59 1fa0A1 ARG 48 H 0.00 0.39 -0.28 -0.55 8.46 8.03 1fa0A1 ARG 48 HA -0.09 0.07 0.55 -0.75 4.34 4.12 1fa0A1 ARG 48 HB2 -0.10 0.13 0.18 -0.04 1.90 2.07 1fa0A1 ARG 48 HB3 -0.48 -0.07 -0.01 -0.04 1.80 1.19 1fa0A1 ARG 48 HG2 -0.18 -0.02 -0.01 -0.04 1.67 1.42 1fa0A1 ARG 48 HG3 -0.04 0.18 0.05 -0.04 1.67 1.81 1fa0A1 ARG 48 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.19 1fa0A1 ARG 48 HD3 -0.60 -0.08 -0.05 -0.04 3.22 2.44 1fa0A1 VAL 49 H 0.03 0.52 -0.01 -0.55 8.24 8.23 1fa0A1 VAL 49 HA 0.05 0.02 0.34 -0.75 4.13 3.79 1fa0A1 VAL 49 HB 0.04 0.13 0.14 -0.04 2.12 2.39 1fa0A1 VAL 49 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 1fa0A1 VAL 49 HG23 0.09 0.05 0.02 -0.04 0.95 1.07 1fa0A1 GLN 50 H 0.02 0.42 -0.37 -0.55 8.47 7.99 1fa0A1 GLN 50 HA 0.02 0.01 0.39 -0.75 4.36 4.03 1fa0A1 GLN 50 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 1fa0A1 GLN 50 HB3 0.03 0.13 0.11 -0.04 2.02 2.24 1fa0A1 GLN 50 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1fa0A1 GLN 50 HG3 0.05 0.00 -0.28 -0.04 2.39 2.13 1fa0A1 GLN 50 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1fa0A1 GLN 50 HE22 0.05 0.00 -0.04 -0.04 7.69 7.66 1fa0A1 VAL 51 H 0.02 0.46 -0.18 -0.55 8.24 8.00 1fa0A1 VAL 51 HA 0.12 -0.01 0.39 -0.75 4.13 3.88 1fa0A1 VAL 51 HB -0.02 0.07 0.13 -0.04 2.12 2.26 1fa0A1 VAL 51 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1fa0A1 VAL 51 HG23 0.12 0.11 0.04 -0.04 0.95 1.18 1fa0A1 LEU 52 H -0.03 0.63 -0.17 -0.55 8.37 8.25 1fa0A1 LEU 52 HA -0.05 -0.01 0.34 -0.75 4.35 3.88 1fa0A1 LEU 52 HB2 -0.00 0.17 0.11 -0.04 1.64 1.87 1fa0A1 LEU 52 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.49 1fa0A1 LEU 52 HG -0.10 0.05 -0.02 -0.04 1.64 1.53 1fa0A1 LEU 52 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1fa0A1 LEU 52 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.70 1fa0A1 LYS 53 H 0.00 0.55 -0.19 -0.55 8.42 8.23 1fa0A1 LYS 53 HA -0.00 -0.01 0.38 -0.75 4.32 3.93 1fa0A1 LYS 53 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 1fa0A1 LYS 53 HB3 0.02 0.18 0.19 -0.04 1.79 2.13 1fa0A1 LYS 53 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 1fa0A1 LYS 53 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1fa0A1 LYS 53 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1fa0A1 LYS 53 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1fa0A1 LYS 53 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1fa0A1 LYS 53 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1fa0A1 ILE 54 H 0.02 0.52 -0.22 -0.55 8.25 8.02 1fa0A1 ILE 54 HA 0.03 -0.01 0.45 -0.75 4.18 3.90 1fa0A1 ILE 54 HB 0.06 0.17 0.17 -0.04 1.89 2.25 1fa0A1 ILE 54 HG12 0.07 -0.06 0.03 -0.04 1.49 1.49 1fa0A1 ILE 54 HG13 0.06 0.16 0.08 -0.04 1.21 1.48 1fa0A1 ILE 54 HG23 0.12 -0.02 -0.14 -0.04 0.93 0.85 1fa0A1 ILE 54 HD13 0.16 -0.03 -0.02 -0.04 0.88 0.95 1fa0A1 LEU 55 H -0.06 0.63 -0.07 -0.55 8.37 8.32 1fa0A1 LEU 55 HA -0.04 -0.00 0.33 -0.75 4.35 3.89 1fa0A1 LEU 55 HB2 -0.05 0.11 0.13 -0.04 1.64 1.79 1fa0A1 LEU 55 HB3 0.00 -0.05 -0.07 -0.04 1.64 1.48 1fa0A1 LEU 55 HG -0.33 0.06 -0.03 -0.04 1.64 1.31 1fa0A1 LEU 55 HD13 -0.12 -0.03 -0.22 -0.04 0.93 0.52 1fa0A1 LEU 55 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 1fa0A1 GLN 56 H -0.01 0.66 -0.22 -0.55 8.47 8.36 1fa0A1 GLN 56 HA -0.01 -0.03 0.44 -0.75 4.36 4.01 1fa0A1 GLN 56 HB2 -0.03 0.00 0.12 -0.04 2.15 2.20 1fa0A1 GLN 56 HB3 -0.01 0.21 0.21 -0.04 2.02 2.38 1fa0A1 GLN 56 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 1fa0A1 GLN 56 HG3 -0.01 -0.01 -0.18 -0.04 2.39 2.15 1fa0A1 GLN 56 HE21 -0.06 0.09 0.27 -0.04 6.97 7.22 1fa0A1 GLN 56 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 1fa0A1 GLU 57 H 0.01 0.51 -0.06 -0.55 8.60 8.52 1fa0A1 GLU 57 HA 0.02 -0.04 0.38 -0.75 4.29 3.89 1fa0A1 GLU 57 HB2 0.03 0.24 0.27 -0.04 2.09 2.59 1fa0A1 GLU 57 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 1fa0A1 GLU 57 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1fa0A1 GLU 57 HG3 0.01 0.09 0.11 -0.04 2.34 2.50 1fa0A1 LEU 58 H 0.06 0.46 -0.35 -0.55 8.37 7.99 1fa0A1 LEU 58 HA 0.12 0.02 0.50 -0.75 4.35 4.23 1fa0A1 LEU 58 HB2 0.18 0.10 0.04 -0.04 1.64 1.91 1fa0A1 LEU 58 HB3 0.15 -0.04 -0.07 -0.04 1.64 1.63 1fa0A1 LEU 58 HG 0.03 0.15 -0.08 -0.04 1.64 1.70 1fa0A1 LEU 58 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.60 1fa0A1 LEU 58 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1fa0A1 ALA 59 H 0.13 0.56 -0.14 -0.55 8.40 8.41 1fa0A1 ALA 59 HA 0.23 -0.03 0.41 -0.75 4.34 4.20 1fa0A1 ALA 59 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1fa0A1 GLN 60 H 0.07 0.58 -0.08 -0.55 8.47 8.49 1fa0A1 GLN 60 HA 0.04 0.31 0.46 -0.75 4.36 4.42 1fa0A1 GLN 60 HB2 0.04 0.02 0.13 -0.04 2.15 2.29 1fa0A1 GLN 60 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1fa0A1 GLN 60 HG2 0.01 0.22 -0.03 -0.04 2.40 2.56 1fa0A1 GLN 60 HG3 0.02 0.18 -0.00 -0.04 2.39 2.55 1fa0A1 GLN 60 HE21 -0.00 -0.08 0.01 -0.04 6.97 6.86 1fa0A1 GLN 60 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1fa0A1 ARG 61 H 0.10 0.53 -0.12 -0.55 8.46 8.42 1fa0A1 ARG 61 HA 0.11 -0.06 0.32 -0.75 4.34 3.95 1fa0A1 ARG 61 HB2 0.06 0.05 0.14 -0.04 1.90 2.10 1fa0A1 ARG 61 HB3 0.14 0.11 0.13 -0.04 1.80 2.14 1fa0A1 ARG 61 HG2 0.08 0.01 -0.04 -0.04 1.67 1.69 1fa0A1 ARG 61 HG3 0.15 -0.03 -0.23 -0.04 1.67 1.52 1fa0A1 ARG 61 HD2 0.03 -0.03 0.06 -0.04 3.22 3.24 1fa0A1 ARG 61 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 1fa0A1 PHE 62 H 0.33 0.57 -0.44 -0.55 8.34 8.25 1fa0A1 PHE 62 HA 0.14 -0.07 0.35 -0.75 4.62 4.29 1fa0A1 PHE 62 HB2 0.37 0.00 0.07 -0.04 3.15 3.55 1fa0A1 PHE 62 HB3 0.13 0.22 0.24 -0.04 3.06 3.61 1fa0A1 PHE 62 HD2 -0.02 0.00 -0.06 -0.04 7.28 7.16 1fa0A1 PHE 62 HE2 0.07 -0.04 -0.20 -0.04 7.38 7.17 1fa0A1 PHE 62 HZ 0.14 -0.03 -0.31 -0.04 7.32 7.08 1fa0A1 VAL 63 H -0.04 0.72 0.04 -0.55 8.24 8.41 1fa0A1 VAL 63 HA -0.45 -0.11 0.34 -0.75 4.13 3.16 1fa0A1 VAL 63 HB -0.03 0.33 0.23 -0.04 2.12 2.61 1fa0A1 VAL 63 HG13 -0.11 -0.05 -0.27 -0.04 0.97 0.50 1fa0A1 VAL 63 HG23 -0.23 0.03 0.07 -0.04 0.95 0.79 1fa0A1 TYR 64 H 0.16 0.86 0.00 -0.55 8.29 8.77 1fa0A1 TYR 64 HA 0.02 0.08 0.36 -0.75 4.56 4.27 1fa0A1 TYR 64 HB2 0.02 0.07 0.01 -0.04 3.06 3.12 1fa0A1 TYR 64 HB3 0.04 0.07 0.08 -0.04 2.98 3.13 1fa0A1 TYR 64 HD2 0.03 0.06 -0.39 -0.04 7.15 6.81 1fa0A1 TYR 64 HE2 0.02 0.04 -0.03 -0.04 6.85 6.84 1fa0A1 GLU 65 H 0.23 0.73 -0.18 -0.55 8.60 8.84 1fa0A1 GLU 65 HA 0.08 -0.05 0.45 -0.75 4.29 4.02 1fa0A1 GLU 65 HB2 0.20 0.18 0.17 -0.04 2.09 2.60 1fa0A1 GLU 65 HB3 0.13 -0.11 -0.00 -0.04 1.99 1.97 1fa0A1 GLU 65 HG2 0.24 -0.10 0.03 -0.04 2.34 2.47 1fa0A1 GLU 65 HG3 0.23 0.24 0.07 -0.04 2.34 2.84 1fa0A1 VAL 66 H 0.04 0.61 -0.09 -0.55 8.24 8.25 1fa0A1 VAL 66 HA 0.06 -0.02 0.44 -0.75 4.13 3.85 1fa0A1 VAL 66 HB -0.09 0.11 0.08 -0.04 2.12 2.17 1fa0A1 VAL 66 HG13 0.05 -0.04 -0.05 -0.04 0.97 0.90 1fa0A1 VAL 66 HG23 0.10 0.09 0.03 -0.04 0.95 1.13 1fa0A1 SER 67 H -0.03 0.80 -0.08 -0.55 8.46 8.61 1fa0A1 SER 67 HA 0.02 0.00 0.32 -0.75 4.49 4.07 1fa0A1 SER 67 HB2 -0.15 0.10 0.17 -0.04 3.95 4.02 1fa0A1 SER 67 HB3 -0.10 -0.15 -0.02 -0.04 3.93 3.62 1fa0A1 LYS 68 H -0.23 0.66 -0.13 -0.55 8.42 8.16 1fa0A1 LYS 68 HA -0.17 -0.03 0.43 -0.75 4.32 3.79 1fa0A1 LYS 68 HB2 -0.20 0.20 0.21 -0.04 1.87 2.03 1fa0A1 LYS 68 HB3 -0.09 -0.05 -0.01 -0.04 1.79 1.59 1fa0A1 LYS 68 HG2 -0.74 0.03 0.04 -0.04 1.46 0.75 1fa0A1 LYS 68 HG3 -0.27 -0.04 0.01 -0.04 1.46 1.12 1fa0A1 LYS 68 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.55 1fa0A1 LYS 68 HD3 -0.15 0.09 0.05 -0.04 1.68 1.63 1fa0A1 LYS 68 HE2 -0.11 -0.01 -0.10 -0.04 2.99 2.72 1fa0A1 LYS 68 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1fa0A1 LYS 69 H -0.04 0.51 -0.17 -0.55 8.42 8.17 1fa0A1 LYS 69 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 1fa0A1 LYS 69 HB2 0.02 0.16 0.13 -0.04 1.87 2.14 1fa0A1 LYS 69 HB3 0.02 -0.09 0.17 -0.04 1.79 1.85 1fa0A1 LYS 69 HG2 0.01 -0.08 0.06 -0.04 1.46 1.41 1fa0A1 LYS 69 HG3 0.03 0.33 0.12 -0.04 1.46 1.90 1fa0A1 LYS 69 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 1fa0A1 LYS 69 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1fa0A1 LYS 69 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 1fa0A1 LYS 69 HE3 0.06 0.03 0.03 -0.04 2.99 3.06 1fa0A1 LYS 70 H -0.05 0.41 -1.03 -0.55 8.42 7.19 1fa0A1 LYS 70 HA -0.02 0.09 0.78 -0.75 4.32 4.41 1fa0A1 LYS 70 HB2 -0.09 0.23 0.14 -0.04 1.87 2.11 1fa0A1 LYS 70 HB3 -0.08 -0.11 0.15 -0.04 1.79 1.71 1fa0A1 LYS 70 HG2 0.02 0.13 -0.14 -0.04 1.46 1.42 1fa0A1 LYS 70 HG3 0.04 -0.07 -0.04 -0.04 1.46 1.35 1fa0A1 LYS 70 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1fa0A1 LYS 70 HD3 0.01 0.06 0.01 -0.04 1.68 1.71 1fa0A1 LYS 70 HE2 0.06 0.04 0.03 -0.04 2.99 3.09 1fa0A1 LYS 70 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 1fa0A1 ASN 71 H -0.05 0.52 -0.12 -0.55 8.53 8.33 1fa0A1 ASN 71 HA -0.04 0.03 0.36 -0.75 4.76 4.36 1fa0A1 ASN 71 HB2 -0.04 0.18 0.01 -0.04 2.88 2.99 1fa0A1 ASN 71 HB3 -0.03 -0.10 0.19 -0.04 2.79 2.81 1fa0A1 ASN 71 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.88 1fa0A1 ASN 71 HD22 -0.02 0.05 -0.22 -0.04 7.74 7.50 1fa0A1 MET 72 H -0.09 0.21 0.01 -0.55 8.47 8.05 1fa0A1 MET 72 HA -0.08 0.11 0.69 -0.75 4.52 4.48 1fa0A1 MET 72 HB2 -0.15 0.25 -0.13 -0.04 2.15 2.08 1fa0A1 MET 72 HB3 -0.14 -0.04 -0.23 -0.04 2.03 1.58 1fa0A1 MET 72 HG2 -0.09 -0.24 -0.11 -0.04 2.63 2.15 1fa0A1 MET 72 HG3 -0.12 0.01 0.01 -0.04 2.56 2.42 1fa0A1 MET 72 HE3 -0.54 0.02 -0.04 -0.04 2.10 1.51 1fa0A1 SER 73 H -0.05 0.10 0.14 -0.55 8.46 8.10 1fa0A1 SER 73 HA -0.02 0.17 0.42 -0.75 4.49 4.31 1fa0A1 SER 73 HB2 -0.02 0.18 0.17 -0.04 3.95 4.24 1fa0A1 SER 73 HB3 -0.02 -0.15 0.16 -0.04 3.93 3.88 1fa0A1 ASP 74 H 0.01 0.18 0.21 -0.55 8.40 8.25 1fa0A1 ASP 74 HA 0.06 0.20 0.50 -0.75 4.63 4.64 1fa0A1 ASP 74 HB2 0.04 0.01 0.17 -0.04 2.71 2.89 1fa0A1 ASP 74 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 1fa0A1 GLY 75 H 0.03 0.01 -0.06 -0.55 8.43 7.86 1fa0A1 GLY 75 HA2 0.06 0.19 0.52 -0.51 4.01 4.27 1fa0A1 GLY 75 HA3 0.03 0.07 0.26 -0.51 4.01 3.86 1fa0A1 MET 76 H 0.00 -0.05 -0.29 -0.55 8.47 7.59 1fa0A1 MET 76 HA 0.01 0.14 0.52 -0.75 4.52 4.43 1fa0A1 MET 76 HB2 -0.03 -0.17 0.13 -0.04 2.15 2.03 1fa0A1 MET 76 HB3 -0.05 0.13 -0.07 -0.04 2.03 2.00 1fa0A1 MET 76 HG2 -0.01 0.07 -0.01 -0.04 2.63 2.64 1fa0A1 MET 76 HG3 -0.01 -0.06 -0.02 -0.04 2.56 2.43 1fa0A1 MET 76 HE3 -0.05 0.02 -0.03 -0.04 2.10 2.01 1fa0A1 ALA 77 H -0.04 0.57 -0.26 -0.55 8.40 8.12 1fa0A1 ALA 77 HA -0.07 0.05 0.32 -0.75 4.34 3.89 1fa0A1 ALA 77 HB3 -0.46 0.06 0.03 -0.04 1.41 1.00 1fa0A1 ARG 78 H 0.15 0.13 -0.62 -0.55 8.46 7.57 1fa0A1 ARG 78 HA 0.26 0.10 0.46 -0.75 4.34 4.40 1fa0A1 ARG 78 HB2 0.19 0.20 0.15 -0.04 1.90 2.40 1fa0A1 ARG 78 HB3 0.08 0.05 0.04 -0.04 1.80 1.93 1fa0A1 ARG 78 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.63 1fa0A1 ARG 78 HG3 0.04 0.01 0.05 -0.04 1.67 1.72 1fa0A1 ARG 78 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 1fa0A1 ARG 78 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 1fa0A1 ASP 79 H 0.06 0.34 -0.16 -0.55 8.40 8.09 1fa0A1 ASP 79 HA 0.04 0.03 0.44 -0.75 4.63 4.38 1fa0A1 ASP 79 HB2 0.02 -0.01 0.17 -0.04 2.71 2.86 1fa0A1 ASP 79 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 1fa0A1 ALA 80 H 0.06 0.38 -0.48 -0.55 8.40 7.82 1fa0A1 ALA 80 HA 0.07 0.03 0.49 -0.75 4.34 4.17 1fa0A1 ALA 80 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 1fa0A1 GLY 81 H 0.05 0.29 -0.50 -0.55 8.43 7.73 1fa0A1 GLY 81 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1fa0A1 GLY 81 HA3 0.01 0.13 0.37 -0.51 4.01 4.01 1fa0A1 GLY 82 H -0.01 0.53 0.26 -0.55 8.43 8.66 1fa0A1 GLY 82 HA2 -0.04 0.15 0.52 -0.51 4.01 4.13 1fa0A1 GLY 82 HA3 -0.03 0.15 0.79 -0.51 4.01 4.40 1fa0A1 LYS 83 H -0.01 0.46 0.30 -0.55 8.42 8.61 1fa0A1 LYS 83 HA -0.09 0.14 0.84 -0.75 4.32 4.46 1fa0A1 LYS 83 HB2 -0.07 0.06 -0.32 -0.04 1.87 1.50 1fa0A1 LYS 83 HB3 -0.03 -0.06 -0.07 -0.04 1.79 1.59 1fa0A1 LYS 83 HG2 -0.71 0.09 -0.14 -0.04 1.46 0.66 1fa0A1 LYS 83 HG3 -0.26 -0.06 0.12 -0.04 1.46 1.22 1fa0A1 LYS 83 HD2 -0.11 0.02 -0.05 -0.04 1.69 1.51 1fa0A1 LYS 83 HD3 -0.30 -0.04 -0.11 -0.04 1.68 1.18 1fa0A1 LYS 83 HE2 -0.72 -0.04 0.02 -0.04 2.99 2.20 1fa0A1 LYS 83 HE3 -0.24 -0.09 0.08 -0.04 2.99 2.70 1fa0A1 ILE 84 H -0.21 0.18 0.19 -0.55 8.25 7.86 1fa0A1 ILE 84 HA -0.05 0.30 1.05 -0.75 4.18 4.72 1fa0A1 ILE 84 HB -0.09 -0.04 0.11 -0.04 1.89 1.82 1fa0A1 ILE 84 HG12 -0.03 -0.05 -0.17 -0.04 1.49 1.20 1fa0A1 ILE 84 HG13 -0.01 -0.03 -0.36 -0.04 1.21 0.78 1fa0A1 ILE 84 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.67 1fa0A1 ILE 84 HD13 -0.03 0.05 -0.13 -0.04 0.88 0.73 1fa0A1 PHE 85 H 0.14 0.89 0.45 -0.55 8.34 9.26 1fa0A1 PHE 85 HA 0.04 0.18 0.94 -0.75 4.62 5.02 1fa0A1 PHE 85 HB2 0.03 -0.04 0.03 -0.04 3.15 3.13 1fa0A1 PHE 85 HB3 0.05 0.03 0.01 -0.04 3.06 3.11 1fa0A1 PHE 85 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.14 1fa0A1 PHE 85 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.24 1fa0A1 PHE 85 HZ -0.01 0.31 -0.19 -0.04 7.32 7.40 1fa0A1 THR 86 H 0.22 0.20 0.20 -0.55 8.28 8.35 1fa0A1 THR 86 HA 0.15 0.33 1.22 -0.75 4.39 5.33 1fa0A1 THR 86 HB 0.11 0.01 0.12 -0.04 4.32 4.52 1fa0A1 THR 86 HG23 0.13 0.01 -0.17 -0.04 1.22 1.16 1fa0A1 TYR 87 H -0.13 0.68 0.35 -0.55 8.29 8.64 1fa0A1 TYR 87 HA 0.05 0.13 0.49 -0.75 4.56 4.47 1fa0A1 TYR 87 HB2 0.03 0.01 -0.19 -0.04 3.06 2.87 1fa0A1 TYR 87 HB3 0.03 0.08 -0.30 -0.04 2.98 2.76 1fa0A1 TYR 87 HD2 0.05 -0.01 -0.33 -0.04 7.15 6.81 1fa0A1 TYR 87 HE2 0.03 0.04 -0.30 -0.04 6.85 6.58 1fa0A1 GLY 88 H 0.20 0.22 0.12 -0.55 8.43 8.42 1fa0A1 GLY 88 HA2 0.12 0.07 0.32 -0.51 4.01 4.02 1fa0A1 GLY 88 HA3 -0.06 0.15 0.87 -0.51 4.01 4.47 1fa0A1 SER 89 H 0.05 0.18 0.18 -0.55 8.46 8.32 1fa0A1 SER 89 HA 0.10 0.13 0.31 -0.75 4.49 4.27 1fa0A1 SER 89 HB2 0.09 0.04 0.11 -0.04 3.95 4.15 1fa0A1 SER 89 HB3 0.09 0.02 0.18 -0.04 3.93 4.18 1fa0A1 TYR 90 H 0.10 0.14 -0.06 -0.55 8.29 7.93 1fa0A1 TYR 90 HA -0.31 0.04 0.44 -0.75 4.56 3.97 1fa0A1 TYR 90 HB2 -0.20 0.11 0.10 -0.04 3.06 3.02 1fa0A1 TYR 90 HB3 -0.14 -0.02 0.05 -0.04 2.98 2.83 1fa0A1 TYR 90 HD2 -0.87 -0.02 -0.09 -0.04 7.15 6.12 1fa0A1 TYR 90 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.61 1fa0A1 ARG 91 H 0.02 0.05 -0.56 -0.55 8.46 7.42 1fa0A1 ARG 91 HA -0.13 0.10 0.27 -0.75 4.34 3.82 1fa0A1 ARG 91 HB2 0.07 -0.07 -0.44 -0.04 1.90 1.42 1fa0A1 ARG 91 HB3 0.07 -0.04 -0.13 -0.04 1.80 1.66 1fa0A1 ARG 91 HG2 0.09 -0.00 -0.10 -0.04 1.67 1.62 1fa0A1 ARG 91 HG3 0.04 0.07 -0.37 -0.04 1.67 1.37 1fa0A1 ARG 91 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1fa0A1 ARG 91 HD3 0.08 0.00 -0.07 -0.04 3.22 3.19 1fa0A1 LEU 92 H 0.04 0.26 -0.30 -0.55 8.37 7.82 1fa0A1 LEU 92 HA 0.09 0.14 0.45 -0.75 4.35 4.28 1fa0A1 LEU 92 HB2 0.11 -0.00 -0.01 -0.04 1.64 1.69 1fa0A1 LEU 92 HB3 0.22 0.03 -0.01 -0.04 1.64 1.83 1fa0A1 LEU 92 HG 0.11 0.02 0.00 -0.04 1.64 1.74 1fa0A1 LEU 92 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.99 1fa0A1 LEU 92 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 1fa0A1 GLY 93 H -0.04 0.18 -0.46 -0.55 8.43 7.55 1fa0A1 GLY 93 HA2 0.05 0.00 0.29 -0.51 4.01 3.84 1fa0A1 GLY 93 HA3 0.04 0.11 0.52 -0.51 4.01 4.16 1fa0A1 VAL 94 H 0.15 0.31 0.00 -0.55 8.24 8.15 1fa0A1 VAL 94 HA 0.01 0.20 0.70 -0.75 4.13 4.28 1fa0A1 VAL 94 HB -0.07 -0.01 0.08 -0.04 2.12 2.07 1fa0A1 VAL 94 HG13 -0.07 0.03 -0.29 -0.04 0.97 0.59 1fa0A1 VAL 94 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.80 1fa0A1 HIS 95 H 0.59 0.03 -0.07 -0.55 8.41 8.41 1fa0A1 HIS 95 HA 0.02 0.03 0.52 -0.75 4.63 4.45 1fa0A1 HIS 95 HB2 0.09 0.05 0.05 -0.04 3.26 3.41 1fa0A1 HIS 95 HB3 0.14 -0.17 -0.30 -0.04 3.20 2.83 1fa0A1 HIS 95 HD2 0.12 0.13 -0.16 -0.04 6.97 7.01 1fa0A1 HIS 95 HE1 0.12 0.02 -0.07 -0.04 7.75 7.78 1fa0A1 GLY 96 H 0.05 -0.00 0.17 -0.55 8.43 8.11 1fa0A1 GLY 96 HA2 -0.16 0.51 0.96 -0.51 4.01 4.80 1fa0A1 GLY 96 HA3 -0.09 0.06 0.34 -0.51 4.01 3.81 1fa0A1 PRO 97 HA -0.00 -0.03 0.38 -0.51 4.44 4.27 1fa0A1 PRO 97 HB2 -0.02 0.01 0.09 -0.04 2.28 2.31 1fa0A1 PRO 97 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1fa0A1 PRO 97 HG2 -0.03 0.17 0.11 -0.04 2.03 2.23 1fa0A1 PRO 97 HG3 -0.02 -0.02 0.04 -0.04 2.03 1.99 1fa0A1 PRO 97 HD2 -0.07 0.09 0.19 -0.04 3.68 3.85 1fa0A1 PRO 97 HD3 -0.09 0.42 0.00 -0.04 3.65 3.94 1fa0A1 GLY 98 H -0.02 0.11 -0.27 -0.55 8.43 7.71 1fa0A1 GLY 98 HA2 0.00 0.22 0.80 -0.51 4.01 4.52 1fa0A1 GLY 98 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1fa0A1 SER 99 H 0.03 0.57 -0.27 -0.55 8.46 8.25 1fa0A1 SER 99 HA 0.02 0.01 0.56 -0.75 4.49 4.32 1fa0A1 SER 99 HB2 0.16 0.16 0.16 -0.04 3.95 4.39 1fa0A1 SER 99 HB3 0.10 -0.01 0.15 -0.04 3.93 4.13 1fa0A1 ASP 100 H 0.01 0.00 0.21 -0.55 8.40 8.08 1fa0A1 ASP 100 HA -0.01 0.19 0.70 -0.75 4.63 4.75 1fa0A1 ASP 100 HB2 -0.01 0.02 -0.11 -0.04 2.71 2.57 1fa0A1 ASP 100 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 1fa0A1 ILE 101 H -0.06 0.74 0.34 -0.55 8.25 8.72 1fa0A1 ILE 101 HA -0.09 0.08 1.07 -0.75 4.18 4.48 1fa0A1 ILE 101 HB -0.12 0.03 0.19 -0.04 1.89 1.95 1fa0A1 ILE 101 HG12 -0.51 -0.03 -0.09 -0.04 1.49 0.82 1fa0A1 ILE 101 HG13 -0.19 0.06 -0.18 -0.04 1.21 0.85 1fa0A1 ILE 101 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.54 1fa0A1 ILE 101 HD13 -0.35 -0.00 -0.04 -0.04 0.88 0.45 1fa0A1 ASP 102 H -0.15 0.10 0.17 -0.55 8.40 7.97 1fa0A1 ASP 102 HA -0.21 0.03 0.71 -0.75 4.63 4.41 1fa0A1 ASP 102 HB2 -0.85 0.47 0.30 -0.04 2.71 2.59 1fa0A1 ASP 102 HB3 -1.40 0.01 -0.01 -0.04 2.70 1.26 1fa0A1 THR 103 H -0.03 0.62 0.40 -0.55 8.28 8.72 1fa0A1 THR 103 HA 0.08 0.21 1.22 -0.75 4.39 5.15 1fa0A1 THR 103 HB 0.04 0.08 0.17 -0.04 4.32 4.57 1fa0A1 THR 103 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1fa0A1 LEU 104 H 0.22 1.14 0.46 -0.55 8.37 9.65 1fa0A1 LEU 104 HA 0.09 0.17 0.89 -0.75 4.35 4.75 1fa0A1 LEU 104 HB2 0.11 -0.03 -0.08 -0.04 1.64 1.60 1fa0A1 LEU 104 HB3 0.23 -0.04 0.03 -0.04 1.64 1.82 1fa0A1 LEU 104 HG 0.08 -0.01 -0.46 -0.04 1.64 1.21 1fa0A1 LEU 104 HD13 -0.09 0.02 -0.20 -0.04 0.93 0.62 1fa0A1 LEU 104 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 1fa0A1 VAL 105 H -0.08 0.52 0.34 -0.55 8.24 8.48 1fa0A1 VAL 105 HA -0.00 0.26 1.06 -0.75 4.13 4.69 1fa0A1 VAL 105 HB -0.22 -0.05 0.16 -0.04 2.12 1.97 1fa0A1 VAL 105 HG13 -0.11 -0.00 -0.17 -0.04 0.97 0.65 1fa0A1 VAL 105 HG23 -0.14 0.01 -0.17 -0.04 0.95 0.61 1fa0A1 VAL 106 H 0.07 0.71 0.32 -0.55 8.24 8.78 1fa0A1 VAL 106 HA -0.03 0.41 1.09 -0.75 4.13 4.84 1fa0A1 VAL 106 HB 0.18 -0.04 0.07 -0.04 2.12 2.29 1fa0A1 VAL 106 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 1fa0A1 VAL 106 HG23 0.17 -0.00 -0.19 -0.04 0.95 0.89 1fa0A1 VAL 107 H -0.07 0.50 0.43 -0.55 8.24 8.54 1fa0A1 VAL 107 HA -0.11 0.18 0.97 -0.75 4.13 4.41 1fa0A1 VAL 107 HB -0.29 0.01 0.02 -0.04 2.12 1.82 1fa0A1 VAL 107 HG13 -0.13 -0.00 -0.34 -0.04 0.97 0.46 1fa0A1 VAL 107 HG23 -0.12 0.05 -0.15 -0.04 0.95 0.69 1fa0A1 PRO 108 HA -0.09 0.09 0.33 -0.51 4.44 4.27 1fa0A1 PRO 108 HB2 -0.48 -0.12 -0.05 -0.04 2.28 1.59 1fa0A1 PRO 108 HB3 -0.03 -0.01 -0.36 -0.04 2.02 1.57 1fa0A1 PRO 108 HG2 -0.07 0.12 0.03 -0.04 2.03 2.06 1fa0A1 PRO 108 HG3 -0.06 -0.07 -0.15 -0.04 2.03 1.71 1fa0A1 PRO 108 HD2 -0.32 0.05 0.08 -0.04 3.68 3.45 1fa0A1 PRO 108 HD3 -0.14 0.14 0.14 -0.04 3.65 3.75 1fa0A1 LYS 109 H -0.03 0.83 0.37 -0.55 8.42 9.03 1fa0A1 LYS 109 HA -0.04 0.13 0.36 -0.75 4.32 4.01 1fa0A1 LYS 109 HB2 0.01 -0.01 0.09 -0.04 1.87 1.91 1fa0A1 LYS 109 HB3 0.07 -0.08 0.03 -0.04 1.79 1.77 1fa0A1 LYS 109 HG2 0.03 -0.05 -0.11 -0.04 1.46 1.29 1fa0A1 LYS 109 HG3 0.04 -0.00 -0.35 -0.04 1.46 1.11 1fa0A1 LYS 109 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1fa0A1 LYS 109 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1fa0A1 LYS 109 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1fa0A1 LYS 109 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1fa0A1 HIS 110 H -0.02 0.08 -0.24 -0.55 8.41 7.68 1fa0A1 HIS 110 HA -0.02 0.08 0.36 -0.75 4.63 4.30 1fa0A1 HIS 110 HB2 -0.03 0.01 0.05 -0.04 3.26 3.25 1fa0A1 HIS 110 HB3 -0.03 -0.03 0.03 -0.04 3.20 3.14 1fa0A1 HIS 110 HD2 -0.07 -0.00 -0.25 -0.04 6.97 6.60 1fa0A1 HIS 110 HE1 -0.04 0.25 0.08 -0.04 7.75 8.00 1fa0A1 VAL 111 H -0.32 0.58 -0.46 -0.55 8.24 7.48 1fa0A1 VAL 111 HA -0.08 0.03 0.73 -0.75 4.13 4.05 1fa0A1 VAL 111 HB -0.26 0.08 -0.01 -0.04 2.12 1.90 1fa0A1 VAL 111 HG13 -0.39 -0.00 -0.16 -0.04 0.97 0.38 1fa0A1 VAL 111 HG23 -0.49 -0.01 -0.11 -0.04 0.95 0.29 1fa0A1 THR 112 H 0.06 0.07 0.11 -0.55 8.28 7.98 1fa0A1 THR 112 HA 0.04 0.32 0.71 -0.75 4.39 4.71 1fa0A1 THR 112 HB 0.08 -0.14 0.18 -0.04 4.32 4.41 1fa0A1 THR 112 HG23 0.05 0.09 -0.03 -0.04 1.22 1.28 1fa0A1 ARG 113 H 0.10 0.20 0.16 -0.55 8.46 8.37 1fa0A1 ARG 113 HA 0.19 0.18 0.42 -0.75 4.34 4.37 1fa0A1 ARG 113 HB2 0.10 0.03 0.13 -0.04 1.90 2.12 1fa0A1 ARG 113 HB3 0.23 0.02 0.02 -0.04 1.80 2.03 1fa0A1 ARG 113 HG2 0.47 -0.04 0.03 -0.04 1.67 2.09 1fa0A1 ARG 113 HG3 0.00 0.07 0.02 -0.04 1.67 1.72 1fa0A1 ARG 113 HD2 0.26 0.01 0.03 -0.04 3.22 3.48 1fa0A1 ARG 113 HD3 0.26 0.04 0.03 -0.04 3.22 3.51 1fa0A1 GLU 114 H 0.17 0.09 -0.06 -0.55 8.60 8.26 1fa0A1 GLU 114 HA 0.26 0.12 0.39 -0.75 4.29 4.31 1fa0A1 ASP 115 H 0.19 0.04 -0.34 -0.55 8.40 7.74 1fa0A1 ASP 115 HA 0.20 -0.01 0.31 -0.75 4.63 4.38 1fa0A1 ASP 115 HB2 0.28 0.34 0.06 -0.04 2.71 3.35 1fa0A1 ASP 115 HB3 0.42 0.04 -0.01 -0.04 2.70 3.11 1fa0A1 PHE 116 H 0.37 0.22 -0.64 -0.55 8.34 7.74 1fa0A1 PHE 116 HA -0.34 -0.02 0.30 -0.75 4.62 3.80 1fa0A1 PHE 116 HB2 0.04 0.03 0.03 -0.04 3.15 3.20 1fa0A1 PHE 116 HB3 -0.16 0.28 0.18 -0.04 3.06 3.32 1fa0A1 PHE 116 HD2 -0.89 0.00 -0.13 -0.04 7.28 6.23 1fa0A1 PHE 116 HE2 -0.59 0.02 -0.21 -0.04 7.38 6.56 1fa0A1 PHE 116 HZ -0.11 0.04 -0.35 -0.04 7.32 6.87 1fa0A1 PHE 117 H 0.30 0.45 -0.03 -0.55 8.34 8.52 1fa0A1 PHE 117 HA -0.26 0.07 0.49 -0.75 4.62 4.16 1fa0A1 PHE 117 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 1fa0A1 PHE 117 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.05 1fa0A1 PHE 117 HD2 0.09 0.09 -0.01 -0.04 7.28 7.40 1fa0A1 PHE 117 HE2 0.16 0.02 -0.13 -0.04 7.38 7.38 1fa0A1 PHE 117 HZ 0.17 -0.05 -0.05 -0.04 7.32 7.34 1fa0A1 THR 118 H 0.10 0.39 -0.38 -0.55 8.28 7.84 1fa0A1 THR 118 HA 0.03 0.12 0.65 -0.75 4.39 4.45 1fa0A1 THR 118 HB 0.10 -0.13 0.19 -0.04 4.32 4.44 1fa0A1 THR 118 HG23 0.05 0.01 -0.07 -0.04 1.22 1.16 1fa0A1 VAL 119 H 0.08 0.18 0.16 -0.55 8.24 8.11 1fa0A1 VAL 119 HA 0.03 0.01 0.32 -0.75 4.13 3.73 1fa0A1 VAL 119 HB 0.32 0.06 0.12 -0.04 2.12 2.58 1fa0A1 VAL 119 HG13 0.23 0.01 -0.09 -0.04 0.97 1.08 1fa0A1 VAL 119 HG23 0.16 -0.02 0.10 -0.04 0.95 1.15 1fa0A1 PHE 120 H -0.45 0.35 -0.04 -0.55 8.34 7.65 1fa0A1 PHE 120 HA -0.47 0.04 0.30 -0.75 4.62 3.74 1fa0A1 PHE 120 HB2 -2.12 -0.07 0.06 -0.04 3.15 0.98 1fa0A1 PHE 120 HB3 -1.08 0.42 0.13 -0.04 3.06 2.48 1fa0A1 PHE 120 HD2 -0.63 0.03 -0.13 -0.04 7.28 6.52 1fa0A1 PHE 120 HE2 -0.07 -0.01 -0.24 -0.04 7.38 7.02 1fa0A1 PHE 120 HZ -0.08 -0.01 -0.13 -0.04 7.32 7.06 1fa0A1 ASP 121 H -0.34 0.27 -0.47 -0.55 8.40 7.32 1fa0A1 ASP 121 HA -0.41 -0.02 0.35 -0.75 4.63 3.79 1fa0A1 ASP 121 HB2 -0.22 -0.04 0.09 -0.04 2.71 2.51 1fa0A1 ASP 121 HB3 -0.13 0.26 0.05 -0.04 2.70 2.85 1fa0A1 SER 122 H -0.13 0.70 -0.06 -0.55 8.46 8.43 1fa0A1 SER 122 HA -0.08 -0.04 0.37 -0.75 4.49 3.99 1fa0A1 LEU 123 H -0.17 0.57 -0.33 -0.55 8.37 7.89 1fa0A1 LEU 123 HA -0.05 -0.02 0.37 -0.75 4.35 3.89 1fa0A1 LEU 123 HB2 -0.19 0.17 0.09 -0.04 1.64 1.66 1fa0A1 LEU 123 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 1fa0A1 LEU 123 HG 0.02 0.09 -0.03 -0.04 1.64 1.69 1fa0A1 LEU 123 HD13 0.20 -0.01 -0.17 -0.04 0.93 0.90 1fa0A1 LEU 123 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1fa0A1 LEU 124 H -0.33 0.47 -0.39 -0.55 8.37 7.58 1fa0A1 LEU 124 HA -0.17 0.02 0.49 -0.75 4.35 3.94 1fa0A1 LEU 124 HB2 -0.33 0.21 0.20 -0.04 1.64 1.69 1fa0A1 LEU 124 HB3 -0.16 -0.10 -0.07 -0.04 1.64 1.27 1fa0A1 LEU 124 HG -1.19 0.17 -0.07 -0.04 1.64 0.51 1fa0A1 LEU 124 HD13 -0.44 -0.04 -0.12 -0.04 0.93 0.29 1fa0A1 LEU 124 HD23 -0.36 -0.02 -0.09 -0.04 0.89 0.37 1fa0A1 ARG 125 H -0.12 0.48 0.01 -0.55 8.46 8.28 1fa0A1 ARG 125 HA -0.03 0.03 0.43 -0.75 4.34 4.02 1fa0A1 ARG 125 HB2 -0.05 0.10 0.13 -0.04 1.90 2.04 1fa0A1 ARG 125 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.73 1fa0A1 ARG 125 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 1fa0A1 ARG 125 HG3 -0.08 0.15 0.02 -0.04 1.67 1.71 1fa0A1 ARG 125 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.08 1fa0A1 ARG 125 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1fa0A1 GLU 126 H -0.04 0.40 -0.36 -0.55 8.60 8.05 1fa0A1 GLU 126 HA -0.02 0.00 0.35 -0.75 4.29 3.87 1fa0A1 GLU 126 HB2 -0.02 0.13 0.06 -0.04 2.09 2.22 1fa0A1 GLU 126 HB3 -0.01 -0.09 0.18 -0.04 1.99 2.03 1fa0A1 GLU 126 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 1fa0A1 GLU 126 HG3 -0.02 0.18 0.04 -0.04 2.34 2.50 1fa0A1 ARG 127 H -0.01 0.51 -0.91 -0.55 8.46 7.50 1fa0A1 ARG 127 HA -0.01 0.11 0.98 -0.75 4.34 4.67 1fa0A1 ARG 127 HB2 0.10 0.13 -0.01 -0.04 1.90 2.08 1fa0A1 ARG 127 HB3 0.03 -0.24 0.00 -0.04 1.80 1.56 1fa0A1 ARG 127 HG2 0.04 0.04 -0.64 -0.04 1.67 1.07 1fa0A1 ARG 127 HG3 0.16 -0.01 -0.06 -0.04 1.67 1.71 1fa0A1 ARG 127 HD2 0.04 0.11 0.01 -0.04 3.22 3.33 1fa0A1 ARG 127 HD3 0.06 0.02 -0.06 -0.04 3.22 3.20 1fa0A1 LYS 128 H -0.06 0.12 0.15 -0.55 8.42 8.08 1fa0A1 LYS 128 HA -0.08 0.15 0.45 -0.75 4.32 4.09 1fa0A1 LYS 128 HB2 -0.09 -0.08 0.19 -0.04 1.87 1.84 1fa0A1 LYS 128 HB3 -0.09 0.02 0.00 -0.04 1.79 1.69 1fa0A1 LYS 128 HG2 -0.05 0.03 0.04 -0.04 1.46 1.45 1fa0A1 LYS 128 HG3 -0.04 0.02 0.07 -0.04 1.46 1.46 1fa0A1 LYS 128 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.64 1fa0A1 LYS 128 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.61 1fa0A1 LYS 128 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1fa0A1 LYS 128 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 1fa0A1 GLU 129 H -0.27 0.07 -0.00 -0.55 8.60 7.85 1fa0A1 GLU 129 HA -0.34 0.06 0.31 -0.75 4.29 3.57 1fa0A1 GLU 129 HB2 -1.50 0.09 0.00 -0.04 2.09 0.64 1fa0A1 GLU 129 HB3 -0.86 -0.14 0.15 -0.04 1.99 1.10 1fa0A1 GLU 129 HG2 -0.17 0.04 0.04 -0.04 2.34 2.20 1fa0A1 GLU 129 HG3 -0.21 -0.00 0.06 -0.04 2.34 2.15 1fa0A1 LEU 130 H -0.31 0.26 -0.81 -0.55 8.37 6.96 1fa0A1 LEU 130 HA -0.08 0.03 0.64 -0.75 4.35 4.19 1fa0A1 LEU 130 HB2 0.02 0.09 0.08 -0.04 1.64 1.78 1fa0A1 LEU 130 HB3 -0.04 0.08 0.17 -0.04 1.64 1.81 1fa0A1 LEU 130 HG 0.17 -0.03 -0.09 -0.04 1.64 1.64 1fa0A1 LEU 130 HD13 -0.01 0.04 -0.27 -0.04 0.93 0.66 1fa0A1 LEU 130 HD23 0.04 0.02 -0.24 -0.04 0.89 0.67 1fa0A1 ASP 131 H -0.05 0.40 0.38 -0.55 8.40 8.58 1fa0A1 ASP 131 HA -0.06 0.13 0.57 -0.75 4.63 4.52 1fa0A1 ASP 131 HB2 -0.01 -0.08 -0.05 -0.04 2.71 2.53 1fa0A1 ASP 131 HB3 -0.02 -0.01 -0.00 -0.04 2.70 2.62 1fa0A1 GLU 132 H 0.02 0.34 0.17 -0.55 8.60 8.58 1fa0A1 GLU 132 HA 0.00 0.09 0.33 -0.75 4.29 3.96 1fa0A1 GLU 132 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1fa0A1 GLU 132 HB3 0.00 0.32 0.20 -0.04 1.99 2.48 1fa0A1 GLU 132 HG2 0.01 -0.14 -0.26 -0.04 2.34 1.91 1fa0A1 GLU 132 HG3 0.02 -0.05 -0.23 -0.04 2.34 2.05 1fa0A1 ILE 133 H 0.01 0.27 0.18 -0.55 8.25 8.16 1fa0A1 ILE 133 HA 0.02 0.20 1.02 -0.75 4.18 4.67 1fa0A1 ILE 133 HB -0.01 0.03 -0.11 -0.04 1.89 1.77 1fa0A1 ILE 133 HG12 0.01 0.01 -0.35 -0.04 1.49 1.12 1fa0A1 ILE 133 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 1fa0A1 ILE 133 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.92 1fa0A1 ILE 133 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.74 1fa0A1 ALA 134 H 0.03 0.99 0.28 -0.55 8.40 9.16 1fa0A1 ALA 134 HA 0.03 0.20 0.93 -0.75 4.34 4.75 1fa0A1 ALA 134 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 1fa0A1 PRO 135 HA 0.15 -0.03 0.69 -0.51 4.44 4.73 1fa0A1 PRO 135 HB2 0.16 0.02 0.08 -0.04 2.28 2.50 1fa0A1 PRO 135 HB3 0.11 0.03 0.12 -0.04 2.02 2.24 1fa0A1 PRO 135 HG2 0.04 0.01 0.17 -0.04 2.03 2.22 1fa0A1 PRO 135 HG3 0.04 0.07 0.08 -0.04 2.03 2.17 1fa0A1 PRO 135 HD2 0.03 0.22 0.06 -0.04 3.68 3.95 1fa0A1 PRO 135 HD3 0.02 0.07 -0.18 -0.04 3.65 3.52 1fa0A1 VAL 136 H 0.18 0.42 0.36 -0.55 8.24 8.65 1fa0A1 VAL 136 HA 0.05 0.18 0.94 -0.75 4.13 4.55 1fa0A1 VAL 136 HB 0.07 0.06 0.02 -0.04 2.12 2.22 1fa0A1 VAL 136 HG13 0.11 0.01 0.16 -0.04 0.97 1.21 1fa0A1 VAL 136 HG23 0.06 -0.05 0.04 -0.04 0.95 0.96 1fa0A1 PRO 137 HA -0.16 0.03 0.44 -0.51 4.44 4.23 1fa0A1 PRO 137 HB2 -0.31 0.03 -0.01 -0.04 2.28 1.95 1fa0A1 PRO 137 HB3 -1.05 0.00 0.08 -0.04 2.02 1.02 1fa0A1 PRO 137 HG2 -0.26 0.06 0.01 -0.04 2.03 1.80 1fa0A1 PRO 137 HG3 -0.50 0.03 -0.01 -0.04 2.03 1.51 1fa0A1 PRO 137 HD2 -0.06 0.11 0.11 -0.04 3.68 3.81 1fa0A1 PRO 137 HD3 0.04 0.22 -0.99 -0.04 3.65 2.89 1fa0A1 ASP 138 H -0.01 0.07 -0.42 -0.55 8.40 7.48 1fa0A1 ASP 138 HA -0.00 0.32 1.08 -0.75 4.63 5.27 1fa0A1 ASP 138 HB2 -0.01 -0.04 0.01 -0.04 2.71 2.63 1fa0A1 ASP 138 HB3 0.02 0.01 0.13 -0.04 2.70 2.81 1fa0A1 ALA 139 H 0.08 0.26 -0.16 -0.55 8.40 8.03 1fa0A1 ALA 139 HA 0.10 0.07 0.41 -0.75 4.34 4.15 1fa0A1 ALA 139 HB3 0.11 0.03 0.01 -0.04 1.41 1.52 1fa0A1 PHE 140 H 0.23 0.11 0.09 -0.55 8.34 8.22 1fa0A1 PHE 140 HA 0.01 0.06 0.35 -0.75 4.62 4.29 1fa0A1 PHE 140 HB2 0.01 0.01 0.12 -0.04 3.15 3.25 1fa0A1 PHE 140 HB3 0.01 -0.04 0.06 -0.04 3.06 3.04 1fa0A1 PHE 140 HD2 -0.00 -0.00 -0.02 -0.04 7.28 7.22 1fa0A1 PHE 140 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.28 1fa0A1 PHE 140 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.22 1fa0A1 VAL 141 H 0.12 0.04 -0.46 -0.55 8.24 7.39 1fa0A1 VAL 141 HA -0.14 0.19 0.79 -0.75 4.13 4.22 1fa0A1 VAL 141 HB 0.04 -0.08 0.03 -0.04 2.12 2.07 1fa0A1 VAL 141 HG13 -0.06 0.06 -0.12 -0.04 0.97 0.80 1fa0A1 VAL 141 HG23 -0.11 -0.02 -0.20 -0.04 0.95 0.58 1fa0A1 PRO 142 HA 0.21 -0.01 0.36 -0.51 4.44 4.49 1fa0A1 PRO 142 HB2 0.19 -0.07 0.08 -0.04 2.28 2.45 1fa0A1 PRO 142 HB3 0.52 0.04 0.11 -0.04 2.02 2.66 1fa0A1 PRO 142 HG2 0.09 -0.08 0.09 -0.04 2.03 2.08 1fa0A1 PRO 142 HG3 0.08 0.21 0.07 -0.04 2.03 2.35 1fa0A1 PRO 142 HD2 -0.03 0.02 0.15 -0.04 3.68 3.79 1fa0A1 PRO 142 HD3 -0.03 0.29 -0.00 -0.04 3.65 3.86 1fa0A1 ILE 143 H 0.31 0.32 0.22 -0.55 8.25 8.55 1fa0A1 ILE 143 HA 0.20 0.29 0.75 -0.75 4.18 4.67 1fa0A1 ILE 143 HB 0.13 0.13 -0.19 -0.04 1.89 1.91 1fa0A1 ILE 143 HG12 0.14 -0.04 -0.33 -0.04 1.49 1.21 1fa0A1 ILE 143 HG13 0.14 0.01 -0.12 -0.04 1.21 1.20 1fa0A1 ILE 143 HG23 0.13 -0.03 -0.01 -0.04 0.93 0.99 1fa0A1 ILE 143 HD13 0.11 -0.03 -0.08 -0.04 0.88 0.84 1fa0A1 ILE 144 H 0.20 0.63 0.28 -0.55 8.25 8.81 1fa0A1 ILE 144 HA 0.16 0.01 0.87 -0.75 4.18 4.46 1fa0A1 ILE 144 HB 0.09 0.05 0.13 -0.04 1.89 2.12 1fa0A1 ILE 144 HG12 0.12 -0.03 -0.05 -0.04 1.49 1.49 1fa0A1 ILE 144 HG13 -0.04 -0.03 -0.31 -0.04 1.21 0.79 1fa0A1 ILE 144 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.65 1fa0A1 ILE 144 HD13 -0.62 0.00 -0.12 -0.04 0.88 0.10 1fa0A1 LYS 145 H 0.09 0.37 0.01 -0.55 8.42 8.33 1fa0A1 LYS 145 HA 0.06 0.23 0.99 -0.75 4.32 4.86 1fa0A1 LYS 145 HB2 0.06 0.08 0.19 -0.04 1.87 2.16 1fa0A1 LYS 145 HB3 0.05 0.02 0.01 -0.04 1.79 1.82 1fa0A1 LYS 145 HG2 0.06 -0.02 -0.00 -0.04 1.46 1.46 1fa0A1 LYS 145 HG3 0.09 -0.06 -0.10 -0.04 1.46 1.34 1fa0A1 LYS 145 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.68 1fa0A1 LYS 145 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 1fa0A1 LYS 145 HE2 0.04 0.00 -0.03 -0.04 2.99 2.97 1fa0A1 LYS 145 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 1fa0A1 ILE 146 H 0.04 0.62 0.40 -0.55 8.25 8.76 1fa0A1 ILE 146 HA 0.04 0.17 1.00 -0.75 4.18 4.63 1fa0A1 ILE 146 HB 0.06 0.17 0.19 -0.04 1.89 2.26 1fa0A1 ILE 146 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 1fa0A1 ILE 146 HG13 0.09 -0.03 -0.60 -0.04 1.21 0.62 1fa0A1 ILE 146 HG23 0.00 0.02 -0.36 -0.04 0.93 0.55 1fa0A1 ILE 146 HD13 -0.04 -0.00 -0.15 -0.04 0.88 0.65 1fa0A1 LYS 147 H 0.06 0.74 0.39 -0.55 8.42 9.06 1fa0A1 LYS 147 HA 0.06 0.27 0.83 -0.75 4.32 4.72 1fa0A1 LYS 147 HB2 0.03 0.01 -0.09 -0.04 1.87 1.78 1fa0A1 LYS 147 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 1fa0A1 LYS 147 HG2 0.01 -0.13 -0.14 -0.04 1.46 1.16 1fa0A1 LYS 147 HG3 0.02 0.03 -0.21 -0.04 1.46 1.26 1fa0A1 LYS 147 HD2 0.00 0.03 -0.12 -0.04 1.69 1.56 1fa0A1 LYS 147 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 1fa0A1 LYS 147 HE2 0.01 0.01 -0.13 -0.04 2.99 2.84 1fa0A1 LYS 147 HE3 0.02 -0.02 -0.14 -0.04 2.99 2.81 1fa0A1 PHE 148 H 0.14 0.68 0.32 -0.55 8.34 8.92 1fa0A1 PHE 148 HA -0.03 0.31 0.98 -0.75 4.62 5.13 1fa0A1 PHE 148 HB2 -0.02 -0.00 -0.18 -0.04 3.15 2.90 1fa0A1 PHE 148 HB3 -0.03 0.00 0.00 -0.04 3.06 3.00 1fa0A1 PHE 148 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.09 1fa0A1 PHE 148 HE2 -0.04 0.07 -0.07 -0.04 7.38 7.30 1fa0A1 PHE 148 HZ -0.04 0.03 -0.08 -0.04 7.32 7.19 1fa0A1 SER 149 H -0.33 0.66 0.32 -0.55 8.46 8.56 1fa0A1 SER 149 HA -0.11 0.03 0.37 -0.75 4.49 4.02 1fa0A1 SER 149 HB2 0.07 0.11 -0.16 -0.04 3.95 3.93 1fa0A1 SER 149 HB3 -0.01 0.01 0.22 -0.04 3.93 4.11 1fa0A1 GLY 150 H -0.02 -0.03 -0.58 -0.55 8.43 7.25 1fa0A1 GLY 150 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.66 1fa0A1 GLY 150 HA3 -0.01 0.11 0.52 -0.51 4.01 4.11 1fa0A1 ILE 151 H 0.05 0.27 0.01 -0.55 8.25 8.02 1fa0A1 ILE 151 HA 0.01 0.20 0.91 -0.75 4.18 4.54 1fa0A1 ILE 151 HB 0.04 0.01 0.04 -0.04 1.89 1.94 1fa0A1 ILE 151 HG12 0.00 0.09 -0.15 -0.04 1.49 1.39 1fa0A1 ILE 151 HG13 0.02 0.04 -0.56 -0.04 1.21 0.67 1fa0A1 ILE 151 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 1fa0A1 ILE 151 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.63 1fa0A1 SER 152 H 0.00 0.22 0.15 -0.55 8.46 8.29 1fa0A1 SER 152 HA 0.03 0.25 0.84 -0.75 4.49 4.86 1fa0A1 SER 152 HB2 0.00 -0.01 0.15 -0.04 3.95 4.06 1fa0A1 SER 152 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1fa0A1 ILE 153 H 0.02 0.81 0.42 -0.55 8.25 8.96 1fa0A1 ILE 153 HA -0.03 0.13 1.11 -0.75 4.18 4.64 1fa0A1 ILE 153 HB -0.00 -0.06 0.05 -0.04 1.89 1.84 1fa0A1 ILE 153 HG12 0.03 0.09 -0.30 -0.04 1.49 1.27 1fa0A1 ILE 153 HG13 -0.05 -0.03 -0.14 -0.04 1.21 0.95 1fa0A1 ILE 153 HG23 -0.03 0.03 -0.07 -0.04 0.93 0.82 1fa0A1 ILE 153 HD13 -0.05 0.05 -0.20 -0.04 0.88 0.64 1fa0A1 ASP 154 H -0.02 0.41 0.21 -0.55 8.40 8.45 1fa0A1 ASP 154 HA 0.06 0.11 0.84 -0.75 4.63 4.88 1fa0A1 ASP 154 HB2 -0.02 -0.10 0.15 -0.04 2.71 2.69 1fa0A1 ASP 154 HB3 0.08 0.04 0.01 -0.04 2.70 2.78 1fa0A1 LEU 155 H 0.12 0.23 0.17 -0.55 8.37 8.33 1fa0A1 LEU 155 HA 0.12 0.42 1.17 -0.75 4.35 5.30 1fa0A1 LEU 155 HB2 0.20 0.08 0.21 -0.04 1.64 2.08 1fa0A1 LEU 155 HB3 0.34 0.00 -0.05 -0.04 1.64 1.89 1fa0A1 LEU 155 HG 0.08 -0.06 -0.61 -0.04 1.64 1.01 1fa0A1 LEU 155 HD13 0.14 0.00 -0.13 -0.04 0.93 0.90 1fa0A1 LEU 155 HD23 0.13 0.02 -0.08 -0.04 0.89 0.91 1fa0A1 ILE 156 H 0.09 0.55 0.34 -0.55 8.25 8.68 1fa0A1 ILE 156 HA -0.06 0.24 0.96 -0.75 4.18 4.57 1fa0A1 ILE 156 HB -0.07 0.05 0.06 -0.04 1.89 1.89 1fa0A1 ILE 156 HG12 0.16 0.08 0.01 -0.04 1.49 1.70 1fa0A1 ILE 156 HG13 -0.03 -0.07 -0.14 -0.04 1.21 0.92 1fa0A1 ILE 156 HG23 0.09 0.02 -0.14 -0.04 0.93 0.86 1fa0A1 ILE 156 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.63 1fa0A1 CYS 157 H -0.44 0.26 0.14 -0.55 8.50 7.91 1fa0A1 CYS 157 HA -0.42 0.23 1.14 -0.75 4.58 4.77 1fa0A1 CYS 157 HB2 -2.59 0.00 -0.15 -0.04 2.97 0.19 1fa0A1 CYS 157 HB3 -1.06 -0.08 0.03 -0.04 2.97 1.82 1fa0A1 ALA 158 H -0.17 0.78 0.30 -0.55 8.40 8.76 1fa0A1 ALA 158 HA -0.13 0.07 0.92 -0.75 4.34 4.44 1fa0A1 ALA 158 HB3 -0.11 0.00 -0.10 -0.04 1.41 1.16 1fa0A1 ARG 159 H -0.08 0.10 0.13 -0.55 8.46 8.05 1fa0A1 ARG 159 HA -0.08 0.21 1.18 -0.75 4.34 4.90 1fa0A1 ARG 159 HB2 -0.07 0.24 -0.06 -0.04 1.90 1.97 1fa0A1 ARG 159 HB3 -0.07 0.00 -0.07 -0.04 1.80 1.62 1fa0A1 ARG 159 HG2 -0.05 -0.16 0.09 -0.04 1.67 1.51 1fa0A1 ARG 159 HG3 -0.04 -0.04 0.13 -0.04 1.67 1.68 1fa0A1 ARG 159 HD2 -0.01 0.01 0.07 -0.04 3.22 3.25 1fa0A1 ARG 159 HD3 -0.01 -0.18 0.05 -0.04 3.22 3.03 1fa0A1 LEU 160 H -0.06 0.34 0.14 -0.55 8.37 8.24 1fa0A1 LEU 160 HA -0.04 0.13 0.55 -0.75 4.35 4.23 1fa0A1 LEU 160 HB2 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1fa0A1 LEU 160 HB3 -0.03 0.02 -0.00 -0.04 1.64 1.58 1fa0A1 LEU 160 HG -0.04 -0.02 -0.09 -0.04 1.64 1.44 1fa0A1 LEU 160 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1fa0A1 LEU 160 HD23 -0.06 0.03 -0.14 -0.04 0.89 0.68 1fa0A1 ASP 161 H -0.02 0.27 0.07 -0.55 8.40 8.17 1fa0A1 ASP 161 HA -0.01 0.13 0.61 -0.75 4.63 4.60 1fa0A1 ASP 161 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 1fa0A1 ASP 161 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 1fa0A1 GLN 162 H -0.02 0.50 -0.33 -0.55 8.47 8.08 1fa0A1 GLN 162 HA 0.00 0.16 0.63 -0.75 4.36 4.41 1fa0A1 GLN 162 HB2 0.00 -0.03 0.10 -0.04 2.15 2.19 1fa0A1 GLN 162 HB3 -0.00 0.05 0.02 -0.04 2.02 2.04 1fa0A1 GLN 162 HG2 -0.01 -0.12 -0.36 -0.04 2.40 1.86 1fa0A1 GLN 162 HG3 -0.01 0.02 -0.17 -0.04 2.39 2.19 1fa0A1 GLN 162 HE21 0.01 -0.10 0.03 -0.04 6.97 6.86 1fa0A1 GLN 162 HE22 0.00 0.61 0.14 -0.04 7.69 8.40 1fa0A1 PRO 163 HA 0.11 0.06 0.72 -0.51 4.44 4.81 1fa0A1 PRO 163 HB2 0.04 0.03 0.02 -0.04 2.28 2.34 1fa0A1 PRO 163 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1fa0A1 PRO 163 HG2 0.02 0.06 0.02 -0.04 2.03 2.09 1fa0A1 PRO 163 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1fa0A1 PRO 163 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 1fa0A1 PRO 163 HD3 0.01 0.14 0.16 -0.04 3.65 3.93 1fa0A1 GLN 164 H 0.02 0.16 -0.01 -0.55 8.47 8.10 1fa0A1 GLN 164 HA 0.03 0.34 0.94 -0.75 4.36 4.92 1fa0A1 GLN 164 HB2 0.02 -0.11 -0.04 -0.04 2.15 1.98 1fa0A1 GLN 164 HB3 0.02 0.20 0.00 -0.04 2.02 2.20 1fa0A1 GLN 164 HG2 0.04 0.14 -0.25 -0.04 2.40 2.29 1fa0A1 GLN 164 HG3 0.03 -0.20 -0.46 -0.04 2.39 1.72 1fa0A1 GLN 164 HE21 0.01 -0.07 -0.09 -0.04 6.97 6.78 1fa0A1 GLN 164 HE22 0.01 -0.02 -0.16 -0.04 7.69 7.48 1fa0A1 VAL 165 H 0.01 0.74 0.05 -0.55 8.24 8.49 1fa0A1 VAL 165 HA 0.02 0.13 0.77 -0.75 4.13 4.30 1fa0A1 VAL 165 HB -0.02 -0.00 0.21 -0.04 2.12 2.27 1fa0A1 VAL 165 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1fa0A1 VAL 165 HG23 -0.02 -0.02 -0.43 -0.04 0.95 0.44 1fa0A1 PRO 166 HA 0.01 0.16 0.56 -0.51 4.44 4.66 1fa0A1 PRO 166 HB2 0.01 -0.11 0.04 -0.04 2.28 2.18 1fa0A1 PRO 166 HB3 0.02 0.11 0.05 -0.04 2.02 2.15 1fa0A1 PRO 166 HG2 0.03 -0.13 0.00 -0.04 2.03 1.90 1fa0A1 PRO 166 HG3 0.02 0.07 -0.01 -0.04 2.03 2.07 1fa0A1 PRO 166 HD2 0.03 0.14 0.09 -0.04 3.68 3.89 1fa0A1 PRO 166 HD3 0.02 0.15 -0.25 -0.04 3.65 3.53 1fa0A1 LEU 167 H 0.00 0.15 0.15 -0.55 8.37 8.13 1fa0A1 LEU 167 HA -0.04 0.15 0.36 -0.75 4.35 4.07 1fa0A1 LEU 167 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.64 1fa0A1 LEU 167 HB3 -0.02 0.04 0.05 -0.04 1.64 1.66 1fa0A1 LEU 167 HG -0.01 0.00 0.10 -0.04 1.64 1.69 1fa0A1 LEU 167 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.91 1fa0A1 LEU 167 HD23 -0.04 0.02 0.05 -0.04 0.89 0.89 1fa0A1 SER 168 H 0.01 -0.04 -0.37 -0.55 8.46 7.52 1fa0A1 SER 168 HA 0.02 0.15 0.45 -0.75 4.49 4.35 1fa0A1 SER 168 HB2 0.02 0.01 0.03 -0.04 3.95 3.98 1fa0A1 SER 168 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 1fa0A1 LEU 169 H 0.05 0.27 -0.36 -0.55 8.37 7.78 1fa0A1 LEU 169 HA 0.07 -0.08 0.33 -0.75 4.35 3.92 1fa0A1 LEU 169 HB2 0.07 -0.07 0.05 -0.04 1.64 1.65 1fa0A1 LEU 169 HB3 0.14 0.16 -0.00 -0.04 1.64 1.90 1fa0A1 LEU 169 HG 0.17 -0.04 -0.56 -0.04 1.64 1.17 1fa0A1 LEU 169 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1fa0A1 LEU 169 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.81 1fa0A1 THR 170 H 0.06 0.14 0.26 -0.55 8.28 8.20 1fa0A1 THR 170 HA 0.19 0.21 0.77 -0.75 4.39 4.81 1fa0A1 THR 170 HB 0.05 -0.01 0.10 -0.04 4.32 4.42 1fa0A1 THR 170 HG23 0.07 0.07 -0.04 -0.04 1.22 1.28 1fa0A1 LEU 171 H -0.17 0.20 0.03 -0.55 8.37 7.88 1fa0A1 LEU 171 HA -0.11 0.20 0.77 -0.75 4.35 4.46 1fa0A1 LEU 171 HB2 -0.29 0.01 -0.02 -0.04 1.64 1.30 1fa0A1 LEU 171 HB3 -0.21 0.03 0.07 -0.04 1.64 1.50 1fa0A1 LEU 171 HG -0.80 -0.02 -0.23 -0.04 1.64 0.55 1fa0A1 LEU 171 HD13 -0.75 0.00 -0.11 -0.04 0.93 0.04 1fa0A1 LEU 171 HD23 -0.21 0.02 -0.19 -0.04 0.89 0.47 1fa0A1 SER 172 H -0.04 0.08 -0.32 -0.55 8.46 7.64 1fa0A1 SER 172 HA -0.04 0.15 0.39 -0.75 4.49 4.24 1fa0A1 SER 172 HB2 -0.02 0.02 -0.06 -0.04 3.95 3.85 1fa0A1 SER 172 HB3 -0.02 0.06 0.01 -0.04 3.93 3.94 1fa0A1 ASP 173 H -0.03 0.09 -0.17 -0.55 8.40 7.74 1fa0A1 ASP 173 HA -0.02 0.03 0.38 -0.75 4.63 4.27 1fa0A1 ASP 173 HB2 -0.02 0.06 0.08 -0.04 2.71 2.80 1fa0A1 ASP 173 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 1fa0A1 LYS 174 H -0.03 0.16 0.24 -0.55 8.42 8.23 1fa0A1 LYS 174 HA 0.02 0.17 0.38 -0.75 4.32 4.14 1fa0A1 LYS 174 HB2 -0.07 0.04 0.21 -0.04 1.87 2.01 1fa0A1 LYS 174 HB3 -0.10 -0.04 0.07 -0.04 1.79 1.68 1fa0A1 LYS 174 HG2 -0.20 -0.05 0.05 -0.04 1.46 1.22 1fa0A1 LYS 174 HG3 -0.10 0.03 0.09 -0.04 1.46 1.45 1fa0A1 LYS 174 HD2 -0.33 -0.09 0.08 -0.04 1.69 1.30 1fa0A1 LYS 174 HD3 -0.89 0.18 0.13 -0.04 1.68 1.06 1fa0A1 LYS 174 HE2 -0.13 -0.07 0.08 -0.04 2.99 2.83 1fa0A1 LYS 174 HE3 -0.19 0.03 0.08 -0.04 2.99 2.87 1fa0A1 ASN 175 H -0.03 0.03 -0.35 -0.55 8.53 7.63 1fa0A1 ASN 175 HA -0.01 0.09 0.44 -0.75 4.76 4.52 1fa0A1 ASN 175 HB2 -0.02 0.03 -0.04 -0.04 2.88 2.82 1fa0A1 ASN 175 HB3 -0.02 0.02 0.09 -0.04 2.79 2.84 1fa0A1 ASN 175 HD21 -0.03 0.04 0.01 -0.04 7.03 7.02 1fa0A1 ASN 175 HD22 -0.02 0.01 0.00 -0.04 7.74 7.68 1fa0A1 LEU 176 H -0.02 0.56 -0.33 -0.55 8.37 8.03 1fa0A1 LEU 176 HA -0.02 0.03 0.36 -0.75 4.35 3.97 1fa0A1 LEU 176 HB2 -0.04 0.17 -0.04 -0.04 1.64 1.69 1fa0A1 LEU 176 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.53 1fa0A1 LEU 176 HG -0.03 -0.05 0.00 -0.04 1.64 1.52 1fa0A1 LEU 176 HD13 -0.06 0.04 -0.02 -0.04 0.93 0.85 1fa0A1 LEU 176 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1fa0A1 LEU 177 H 0.01 0.27 -0.53 -0.55 8.37 7.57 1fa0A1 LEU 177 HA -0.02 0.09 0.47 -0.75 4.35 4.14 1fa0A1 LEU 177 HB2 0.07 0.06 0.02 -0.04 1.64 1.76 1fa0A1 LEU 177 HB3 0.03 -0.09 0.06 -0.04 1.64 1.60 1fa0A1 LEU 177 HG 0.02 0.03 -0.05 -0.04 1.64 1.61 1fa0A1 LEU 177 HD13 0.12 0.02 -0.04 -0.04 0.93 1.00 1fa0A1 LEU 177 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 1fa0A1 ARG 178 H -0.00 0.45 -0.28 -0.55 8.46 8.08 1fa0A1 ARG 178 HA 0.01 -0.07 0.37 -0.75 4.34 3.90 1fa0A1 ARG 178 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.91 1fa0A1 ARG 178 HB3 -0.00 0.07 0.18 -0.04 1.80 2.00 1fa0A1 ARG 178 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 1fa0A1 ARG 178 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.37 1fa0A1 ARG 178 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 1fa0A1 ARG 178 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 1fa0A1 ASN 179 H 0.00 0.05 0.20 -0.55 8.53 8.24 1fa0A1 ASN 179 HA -0.00 -0.02 0.39 -0.75 4.76 4.37 1fa0A1 ASN 179 HB2 -0.01 0.16 -0.11 -0.04 2.88 2.88 1fa0A1 ASN 179 HB3 -0.01 -0.03 0.18 -0.04 2.79 2.90 1fa0A1 ASN 179 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 1fa0A1 ASN 179 HD22 -0.00 0.01 0.08 -0.04 7.74 7.78 1fa0A1 LEU 180 H -0.01 0.33 -0.50 -0.55 8.37 7.64 1fa0A1 LEU 180 HA -0.03 0.11 0.60 -0.75 4.35 4.27 1fa0A1 LEU 180 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 1fa0A1 LEU 180 HB3 -0.05 -0.19 0.11 -0.04 1.64 1.47 1fa0A1 LEU 180 HG -0.03 0.20 -0.12 -0.04 1.64 1.66 1fa0A1 LEU 180 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1fa0A1 LEU 180 HD23 -0.04 -0.06 0.05 -0.04 0.89 0.80 1fa0A1 ASP 181 H -0.04 0.06 0.23 -0.55 8.40 8.10 1fa0A1 ASP 181 HA -0.03 0.27 0.86 -0.75 4.63 4.97 1fa0A1 ASP 181 HB2 -0.03 -0.01 0.20 -0.04 2.71 2.84 1fa0A1 ASP 181 HB3 -0.02 0.14 0.11 -0.04 2.70 2.89 1fa0A1 GLU 182 H -0.04 0.20 0.17 -0.55 8.60 8.38 1fa0A1 GLU 182 HA -0.07 0.11 0.34 -0.75 4.29 3.91 1fa0A1 GLU 182 HB2 -0.05 -0.03 0.20 -0.04 2.09 2.17 1fa0A1 GLU 182 HB3 -0.10 0.09 -0.02 -0.04 1.99 1.92 1fa0A1 GLU 182 HG2 -0.05 0.01 0.06 -0.04 2.34 2.32 1fa0A1 GLU 182 HG3 -0.03 0.01 0.07 -0.04 2.34 2.35 1fa0A1 LYS 183 H -0.08 0.07 -0.10 -0.55 8.42 7.75 1fa0A1 LYS 183 HA -0.20 0.18 0.54 -0.75 4.32 4.09 1fa0A1 LYS 183 HB2 -0.06 -0.09 0.15 -0.04 1.87 1.82 1fa0A1 LYS 183 HB3 -0.08 0.08 0.08 -0.04 1.79 1.83 1fa0A1 LYS 183 HG2 -0.18 0.23 0.12 -0.04 1.46 1.59 1fa0A1 LYS 183 HG3 -0.09 -0.12 0.09 -0.04 1.46 1.29 1fa0A1 LYS 183 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.61 1fa0A1 LYS 183 HD3 -0.02 0.02 0.07 -0.04 1.68 1.70 1fa0A1 LYS 183 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1fa0A1 LYS 183 HE3 -0.05 0.25 -0.01 -0.04 2.99 3.14 1fa0A1 ASP 184 H -0.07 0.04 -0.08 -0.55 8.40 7.73 1fa0A1 ASP 184 HA -0.10 0.14 0.51 -0.75 4.63 4.43 1fa0A1 ASP 184 HB2 -0.06 -0.08 0.24 -0.04 2.71 2.76 1fa0A1 ASP 184 HB3 -0.07 0.08 0.07 -0.04 2.70 2.73 1fa0A1 LEU 185 H -0.08 0.65 -0.09 -0.55 8.37 8.31 1fa0A1 LEU 185 HA -0.08 0.02 0.33 -0.75 4.35 3.87 1fa0A1 LEU 185 HB2 -0.07 0.21 -0.04 -0.04 1.64 1.71 1fa0A1 LEU 185 HB3 -0.08 0.05 -0.08 -0.04 1.64 1.49 1fa0A1 LEU 185 HG -0.04 0.02 -0.02 -0.04 1.64 1.56 1fa0A1 LEU 185 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1fa0A1 LEU 185 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1fa0A1 ARG 186 H -0.13 0.44 -0.34 -0.55 8.46 7.88 1fa0A1 ARG 186 HA -0.12 0.00 0.42 -0.75 4.34 3.89 1fa0A1 ARG 186 HB2 -0.23 0.24 0.20 -0.04 1.90 2.08 1fa0A1 ARG 186 HB3 -0.22 0.10 0.08 -0.04 1.80 1.72 1fa0A1 ARG 186 HG2 -0.30 -0.03 -0.07 -0.04 1.67 1.23 1fa0A1 ARG 186 HG3 -0.11 -0.07 0.05 -0.04 1.67 1.49 1fa0A1 ARG 186 HD2 -0.15 -0.05 -0.03 -0.04 3.22 2.94 1fa0A1 ARG 186 HD3 -0.16 -0.00 -0.01 -0.04 3.22 3.01 1fa0A1 ALA 187 H -0.14 0.44 -0.25 -0.55 8.40 7.91 1fa0A1 ALA 187 HA -0.18 -0.00 0.43 -0.75 4.34 3.84 1fa0A1 ALA 187 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 1fa0A1 LEU 188 H -0.13 0.46 -0.20 -0.55 8.37 7.95 1fa0A1 LEU 188 HA -0.17 0.03 0.44 -0.75 4.35 3.89 1fa0A1 LEU 188 HB2 -0.11 0.13 0.06 -0.04 1.64 1.69 1fa0A1 LEU 188 HB3 -0.12 -0.01 -0.11 -0.04 1.64 1.36 1fa0A1 LEU 188 HG -0.11 -0.01 -0.12 -0.04 1.64 1.36 1fa0A1 LEU 188 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 1fa0A1 LEU 188 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 1fa0A1 ASN 189 H -0.13 0.41 -0.25 -0.55 8.53 8.01 1fa0A1 ASN 189 HA -0.09 0.05 0.23 -0.75 4.76 4.19 1fa0A1 ASN 189 HB2 -0.10 0.16 0.09 -0.04 2.88 2.99 1fa0A1 ASN 189 HB3 -0.11 0.09 0.05 -0.04 2.79 2.78 1fa0A1 ASN 189 HD21 -0.06 0.05 -0.15 -0.04 7.03 6.83 1fa0A1 ASN 189 HD22 -0.08 0.07 -0.12 -0.04 7.74 7.57 1fa0A1 GLY 190 H -0.24 0.32 -0.36 -0.55 8.43 7.60 1fa0A1 GLY 190 HA2 -0.11 -0.01 0.31 -0.51 4.01 3.69 1fa0A1 GLY 190 HA3 -0.45 0.06 0.22 -0.51 4.01 3.32 1fa0A1 THR 191 H -0.24 0.30 -0.17 -0.55 8.28 7.63 1fa0A1 THR 191 HA 0.07 0.01 0.48 -0.75 4.39 4.20 1fa0A1 THR 191 HB -0.16 0.11 0.04 -0.04 4.32 4.28 1fa0A1 THR 191 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.93 1fa0A1 ARG 192 H -0.12 0.59 -0.13 -0.55 8.46 8.25 1fa0A1 ARG 192 HA -0.07 -0.01 0.30 -0.75 4.34 3.80 1fa0A1 ARG 192 HB2 -0.08 0.07 -0.03 -0.04 1.90 1.83 1fa0A1 ARG 192 HB3 -0.05 -0.02 -0.11 -0.04 1.80 1.58 1fa0A1 ARG 192 HG2 -0.08 0.15 -0.08 -0.04 1.67 1.62 1fa0A1 ARG 192 HG3 -0.14 -0.09 -0.05 -0.04 1.67 1.34 1fa0A1 ARG 192 HD2 -0.08 0.01 -0.11 -0.04 3.22 3.00 1fa0A1 ARG 192 HD3 -0.09 -0.10 -0.34 -0.04 3.22 2.64 1fa0A1 VAL 193 H -0.05 0.60 -0.30 -0.55 8.24 7.95 1fa0A1 VAL 193 HA -0.02 -0.02 0.44 -0.75 4.13 3.78 1fa0A1 VAL 193 HB -0.01 0.12 0.16 -0.04 2.12 2.34 1fa0A1 VAL 193 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.79 1fa0A1 VAL 193 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.89 1fa0A1 THR 194 H 0.03 0.53 0.06 -0.55 8.28 8.36 1fa0A1 THR 194 HA 0.04 -0.00 0.40 -0.75 4.39 4.08 1fa0A1 THR 194 HB 0.08 0.02 -0.01 -0.04 4.32 4.37 1fa0A1 THR 194 HG23 0.12 -0.08 0.10 -0.04 1.22 1.32 1fa0A1 ASP 195 H 0.00 0.60 -0.38 -0.55 8.40 8.07 1fa0A1 ASP 195 HA 0.01 0.02 0.41 -0.75 4.63 4.31 1fa0A1 ASP 195 HB2 -0.03 0.16 0.13 -0.04 2.71 2.94 1fa0A1 ASP 195 HB3 -0.02 -0.06 -0.09 -0.04 2.70 2.49 1fa0A1 GLU 196 H -0.02 0.43 -0.19 -0.55 8.60 8.27 1fa0A1 GLU 196 HA -0.03 0.05 0.40 -0.75 4.29 3.96 1fa0A1 GLU 196 HB2 -0.02 0.08 0.15 -0.04 2.09 2.25 1fa0A1 GLU 196 HB3 -0.02 -0.03 -0.10 -0.04 1.99 1.79 1fa0A1 GLU 196 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 1fa0A1 GLU 196 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 1fa0A1 ILE 197 H -0.03 0.45 -0.15 -0.55 8.25 7.96 1fa0A1 ILE 197 HA -0.09 0.04 0.32 -0.75 4.18 3.69 1fa0A1 ILE 197 HB -0.03 0.07 0.13 -0.04 1.89 2.02 1fa0A1 ILE 197 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 1fa0A1 ILE 197 HG13 -0.01 0.16 0.05 -0.04 1.21 1.37 1fa0A1 ILE 197 HG23 -0.19 -0.00 -0.23 -0.04 0.93 0.46 1fa0A1 ILE 197 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.79 1fa0A1 LEU 198 H -0.09 0.40 -0.16 -0.55 8.37 7.97 1fa0A1 LEU 198 HA -0.29 -0.01 0.34 -0.75 4.35 3.63 1fa0A1 LEU 198 HB2 -0.05 0.16 0.07 -0.04 1.64 1.78 1fa0A1 LEU 198 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.52 1fa0A1 LEU 198 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 1fa0A1 LEU 198 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 1fa0A1 LEU 198 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 1fa0A1 GLU 199 H -0.09 0.23 -0.73 -0.55 8.60 7.47 1fa0A1 GLU 199 HA -0.07 0.09 0.68 -0.75 4.29 4.24 1fa0A1 GLU 199 HB2 -0.05 0.08 0.14 -0.04 2.09 2.22 1fa0A1 GLU 199 HB3 -0.05 -0.06 0.00 -0.04 1.99 1.84 1fa0A1 GLU 199 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.25 1fa0A1 GLU 199 HG3 -0.04 -0.01 -0.05 -0.04 2.34 2.21 1fa0A1 LEU 200 H -0.12 0.49 -0.14 -0.55 8.37 8.05 1fa0A1 LEU 200 HA -0.10 0.08 0.69 -0.75 4.35 4.27 1fa0A1 LEU 200 HB2 -0.08 -0.02 0.07 -0.04 1.64 1.56 1fa0A1 LEU 200 HB3 -0.06 0.08 0.17 -0.04 1.64 1.79 1fa0A1 LEU 200 HG -0.06 0.28 -0.08 -0.04 1.64 1.74 1fa0A1 LEU 200 HD13 -0.03 -0.04 -0.19 -0.04 0.93 0.64 1fa0A1 LEU 200 HD23 -0.04 0.02 -0.16 -0.04 0.89 0.67 1fa0A1 VAL 201 H -0.16 0.22 -0.37 -0.55 8.24 7.38 1fa0A1 VAL 201 HA -0.10 0.26 0.81 -0.75 4.13 4.34 1fa0A1 VAL 201 HB -0.33 0.06 -0.04 -0.04 2.12 1.77 1fa0A1 VAL 201 HG13 -0.06 -0.06 -0.40 -0.04 0.97 0.40 1fa0A1 VAL 201 HG23 -0.41 -0.00 -0.12 -0.04 0.95 0.38 1fa0A1 PRO 202 HA -0.16 0.04 0.49 -0.51 4.44 4.31 1fa0A1 PRO 202 HB2 0.04 -0.01 0.21 -0.04 2.28 2.47 1fa0A1 PRO 202 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 1fa0A1 PRO 202 HG2 0.06 0.22 0.06 -0.04 2.03 2.33 1fa0A1 PRO 202 HG3 -0.17 0.30 0.12 -0.04 2.03 2.23 1fa0A1 PRO 202 HD2 0.02 -0.05 -0.05 -0.04 3.68 3.57 1fa0A1 PRO 202 HD3 -0.05 0.27 0.09 -0.04 3.65 3.91 1fa0A1 LYS 203 H 0.03 0.20 -0.02 -0.55 8.42 8.08 1fa0A1 LYS 203 HA 0.02 0.26 0.92 -0.75 4.32 4.76 1fa0A1 LYS 203 HB2 0.07 -0.11 0.25 -0.04 1.87 2.03 1fa0A1 LYS 203 HB3 0.05 -0.14 0.13 -0.04 1.79 1.79 1fa0A1 LYS 203 HG2 0.05 0.12 -0.08 -0.04 1.46 1.51 1fa0A1 LYS 203 HG3 0.06 0.03 0.12 -0.04 1.46 1.63 1fa0A1 LYS 203 HD2 0.04 -0.13 0.06 -0.04 1.69 1.62 1fa0A1 LYS 203 HD3 0.03 0.14 -0.05 -0.04 1.68 1.76 1fa0A1 LYS 203 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 1fa0A1 LYS 203 HE3 0.06 0.11 -0.02 -0.04 2.99 3.10 1fa0A1 PRO 204 HA 0.12 0.10 0.42 -0.51 4.44 4.56 1fa0A1 PRO 204 HB2 0.05 -0.04 0.07 -0.04 2.28 2.31 1fa0A1 PRO 204 HB3 0.05 0.08 0.10 -0.04 2.02 2.20 1fa0A1 PRO 204 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1fa0A1 PRO 204 HG3 -0.05 0.25 0.03 -0.04 2.03 2.21 1fa0A1 PRO 204 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 1fa0A1 PRO 204 HD3 -0.02 0.45 -0.07 -0.04 3.65 3.97 1fa0A1 ASN 205 H 0.06 0.13 -0.22 -0.55 8.53 7.96 1fa0A1 ASN 205 HA 0.07 0.15 0.51 -0.75 4.76 4.74 1fa0A1 ASN 205 HB2 0.03 0.01 0.07 -0.04 2.88 2.96 1fa0A1 ASN 205 HB3 0.04 0.06 0.10 -0.04 2.79 2.94 1fa0A1 ASN 205 HD21 0.03 0.01 -0.03 -0.04 7.03 6.99 1fa0A1 ASN 205 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 1fa0A1 VAL 206 H 0.07 0.18 -0.08 -0.55 8.24 7.86 1fa0A1 VAL 206 HA 0.03 -0.08 0.44 -0.75 4.13 3.77 1fa0A1 VAL 206 HB 0.09 0.17 0.15 -0.04 2.12 2.48 1fa0A1 VAL 206 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.73 1fa0A1 VAL 206 HG23 0.05 0.00 0.11 -0.04 0.95 1.08 1fa0A1 PHE 207 H 0.21 0.43 -0.36 -0.55 8.34 8.07 1fa0A1 PHE 207 HA 0.00 0.01 0.34 -0.75 4.62 4.22 1fa0A1 PHE 207 HB2 0.02 0.01 -0.00 -0.04 3.15 3.13 1fa0A1 PHE 207 HB3 0.01 0.15 0.11 -0.04 3.06 3.30 1fa0A1 PHE 207 HD2 0.02 0.08 -0.12 -0.04 7.28 7.22 1fa0A1 PHE 207 HE2 0.04 0.05 -0.07 -0.04 7.38 7.35 1fa0A1 PHE 207 HZ 0.04 -0.08 -0.10 -0.04 7.32 7.14 1fa0A1 ARG 208 H 0.06 0.36 -0.21 -0.55 8.46 8.12 1fa0A1 ARG 208 HA -0.36 0.07 0.51 -0.75 4.34 3.81 1fa0A1 ARG 208 HB2 0.03 -0.02 0.23 -0.04 1.90 2.11 1fa0A1 ARG 208 HB3 0.00 0.05 0.05 -0.04 1.80 1.86 1fa0A1 ARG 208 HG2 0.14 -0.00 0.02 -0.04 1.67 1.78 1fa0A1 ARG 208 HG3 0.17 0.19 0.10 -0.04 1.67 2.08 1fa0A1 ARG 208 HD2 0.07 -0.16 0.09 -0.04 3.22 3.19 1fa0A1 ARG 208 HD3 0.07 0.26 0.17 -0.04 3.22 3.68 1fa0A1 ILE 209 H -0.04 0.45 0.02 -0.55 8.25 8.13 1fa0A1 ILE 209 HA -0.07 0.06 0.44 -0.75 4.18 3.86 1fa0A1 ILE 209 HB -0.05 0.03 0.19 -0.04 1.89 2.02 1fa0A1 ILE 209 HG12 0.03 0.12 0.11 -0.04 1.49 1.72 1fa0A1 ILE 209 HG13 0.01 -0.06 0.06 -0.04 1.21 1.18 1fa0A1 ILE 209 HG23 -0.10 -0.02 -0.10 -0.04 0.93 0.67 1fa0A1 ILE 209 HD13 0.18 0.00 0.02 -0.04 0.88 1.04 1fa0A1 ALA 210 H -0.14 0.51 -0.12 -0.55 8.40 8.10 1fa0A1 ALA 210 HA -0.21 -0.03 0.37 -0.75 4.34 3.72 1fa0A1 ALA 210 HB3 -0.15 0.03 0.07 -0.04 1.41 1.31 1fa0A1 LEU 211 H -0.35 0.38 -0.49 -0.55 8.37 7.37 1fa0A1 LEU 211 HA -0.24 0.03 0.50 -0.75 4.35 3.89 1fa0A1 LEU 211 HB2 -0.71 0.31 0.16 -0.04 1.64 1.37 1fa0A1 LEU 211 HB3 -0.28 0.03 -0.02 -0.04 1.64 1.34 1fa0A1 LEU 211 HG -0.22 0.03 -0.01 -0.04 1.64 1.40 1fa0A1 LEU 211 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1fa0A1 LEU 211 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.76 1fa0A1 ARG 212 H -0.22 0.57 -0.02 -0.55 8.46 8.24 1fa0A1 ARG 212 HA -0.19 0.05 0.43 -0.75 4.34 3.88 1fa0A1 ARG 212 HB2 -0.24 0.09 0.22 -0.04 1.90 1.92 1fa0A1 ARG 212 HB3 -0.36 -0.06 0.00 -0.04 1.80 1.34 1fa0A1 ARG 212 HG2 -0.26 0.06 0.02 -0.04 1.67 1.44 1fa0A1 ARG 212 HG3 -0.17 0.10 0.09 -0.04 1.67 1.65 1fa0A1 ARG 212 HD2 -0.15 -0.06 -0.05 -0.04 3.22 2.91 1fa0A1 ARG 212 HD3 -0.84 -0.08 -0.08 -0.04 3.22 2.18 1fa0A1 ALA 213 H -0.21 0.52 -0.19 -0.55 8.40 7.97 1fa0A1 ALA 213 HA -0.25 0.01 0.36 -0.75 4.34 3.70 1fa0A1 ALA 213 HB3 -0.07 0.02 0.04 -0.04 1.41 1.35 1fa0A1 ILE 214 H -0.23 0.52 -0.15 -0.55 8.25 7.84 1fa0A1 ILE 214 HA -0.11 0.00 0.36 -0.75 4.18 3.67 1fa0A1 ILE 214 HB -0.24 0.07 0.15 -0.04 1.89 1.83 1fa0A1 ILE 214 HG12 -0.58 0.11 0.12 -0.04 1.49 1.10 1fa0A1 ILE 214 HG13 -0.86 -0.02 -0.00 -0.04 1.21 0.29 1fa0A1 ILE 214 HG23 -0.29 -0.01 -0.16 -0.04 0.93 0.44 1fa0A1 ILE 214 HD13 -1.40 -0.01 -0.02 -0.04 0.88 -0.60 1fa0A1 LYS 215 H -0.11 0.75 -0.22 -0.55 8.42 8.28 1fa0A1 LYS 215 HA 0.03 -0.05 0.36 -0.75 4.32 3.92 1fa0A1 LYS 215 HB2 -0.11 0.15 0.19 -0.04 1.87 2.05 1fa0A1 LYS 215 HB3 -0.10 -0.06 -0.03 -0.04 1.79 1.56 1fa0A1 LYS 215 HG2 0.29 -0.12 -0.00 -0.04 1.46 1.58 1fa0A1 LYS 215 HG3 0.06 0.08 0.01 -0.04 1.46 1.57 1fa0A1 LYS 215 HD2 0.07 -0.10 -0.07 -0.04 1.69 1.54 1fa0A1 LYS 215 HD3 -0.04 0.08 -0.09 -0.04 1.68 1.58 1fa0A1 LYS 215 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1fa0A1 LYS 215 HE3 -0.05 0.06 -0.01 -0.04 2.99 2.95 1fa0A1 LEU 216 H -0.19 0.62 -0.11 -0.55 8.37 8.15 1fa0A1 LEU 216 HA -0.22 -0.01 0.39 -0.75 4.35 3.76 1fa0A1 LEU 216 HB2 -0.38 0.01 0.11 -0.04 1.64 1.34 1fa0A1 LEU 216 HB3 -0.50 0.06 0.20 -0.04 1.64 1.36 1fa0A1 LEU 216 HG -0.43 0.03 -0.27 -0.04 1.64 0.93 1fa0A1 LEU 216 HD13 -0.23 -0.01 0.03 -0.04 0.93 0.68 1fa0A1 LEU 216 HD23 -1.01 -0.02 -0.05 -0.04 0.89 -0.23 1fa0A1 TRP 217 H 0.14 0.75 -0.01 -0.55 7.97 8.31 1fa0A1 TRP 217 HA 0.15 0.04 0.35 -0.75 4.62 4.40 1fa0A1 TRP 217 HB2 0.39 -0.05 0.01 -0.04 3.23 3.54 1fa0A1 TRP 217 HB3 0.01 0.04 0.15 -0.04 3.23 3.39 1fa0A1 TRP 217 HD1 0.16 0.22 -0.02 -0.04 7.22 7.53 1fa0A1 TRP 217 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 1fa0A1 TRP 217 HE3 -0.38 0.11 0.05 -0.04 7.59 7.33 1fa0A1 TRP 217 HZ2 0.30 0.04 -0.26 -0.04 7.44 7.47 1fa0A1 TRP 217 HZ3 -0.91 -0.02 -0.06 -0.04 7.13 6.10 1fa0A1 TRP 217 HH2 0.42 0.03 -0.10 -0.04 7.19 7.50 1fa0A1 ALA 218 H 0.15 0.78 -0.09 -0.55 8.40 8.69 1fa0A1 ALA 218 HA -1.08 -0.01 0.24 -0.75 4.34 2.73 1fa0A1 ALA 218 HB3 -0.40 0.02 -0.05 -0.04 1.41 0.94 1fa0A1 GLN 219 H -0.20 0.60 -0.24 -0.55 8.47 8.08 1fa0A1 GLN 219 HA -0.18 -0.08 0.49 -0.75 4.36 3.84 1fa0A1 GLN 219 HB2 -0.23 0.17 0.16 -0.04 2.15 2.21 1fa0A1 GLN 219 HB3 -0.23 -0.08 0.06 -0.04 2.02 1.73 1fa0A1 GLN 219 HG2 -0.62 -0.08 0.06 -0.04 2.40 1.73 1fa0A1 GLN 219 HG3 -0.53 0.28 0.12 -0.04 2.39 2.22 1fa0A1 GLN 219 HE21 -0.32 -0.06 0.00 -0.04 6.97 6.55 1fa0A1 GLN 219 HE22 -0.57 -0.01 0.03 -0.04 7.69 7.10 1fa0A1 ARG 220 H -0.20 0.60 -0.10 -0.55 8.46 8.22 1fa0A1 ARG 220 HA -0.10 -0.00 0.57 -0.75 4.34 4.06 1fa0A1 ARG 220 HB2 -0.07 0.12 0.05 -0.04 1.90 1.97 1fa0A1 ARG 220 HB3 -0.03 0.04 -0.30 -0.04 1.80 1.47 1fa0A1 ARG 220 HG2 -0.08 -0.11 -0.02 -0.04 1.67 1.42 1fa0A1 ARG 220 HG3 -0.04 -0.01 -0.05 -0.04 1.67 1.53 1fa0A1 ARG 220 HD2 0.04 0.13 -0.24 -0.04 3.22 3.10 1fa0A1 ARG 220 HD3 -0.01 -0.16 0.02 -0.04 3.22 3.04 1fa0A1 ARG 221 H -0.44 0.60 -0.11 -0.55 8.46 7.96 1fa0A1 ARG 221 HA -0.17 0.08 0.65 -0.75 4.34 4.15 1fa0A1 ARG 221 HB2 -0.87 -0.02 -0.03 -0.04 1.90 0.94 1fa0A1 ARG 221 HB3 -0.34 -0.08 0.11 -0.04 1.80 1.45 1fa0A1 ARG 221 HG2 -0.83 0.25 -0.00 -0.04 1.67 1.05 1fa0A1 ARG 221 HG3 -0.80 -0.07 -0.05 -0.04 1.67 0.71 1fa0A1 ARG 221 HD2 -0.14 0.04 -0.32 -0.04 3.22 2.75 1fa0A1 ARG 221 HD3 -0.03 0.13 -0.07 -0.04 3.22 3.21 1fa0A1 ALA 222 H -0.24 0.23 -0.83 -0.55 8.40 7.02 1fa0A1 ALA 222 HA -0.29 0.04 0.29 -0.75 4.34 3.63 1fa0A1 ALA 222 HB3 -0.20 -0.00 0.01 -0.04 1.41 1.17 1fa0A1 VAL 223 H -0.31 0.65 -0.10 -0.55 8.24 7.92 1fa0A1 VAL 223 HA -1.18 0.18 0.77 -0.75 4.13 3.14 1fa0A1 VAL 223 HB 0.14 -0.06 0.16 -0.04 2.12 2.32 1fa0A1 VAL 223 HG13 -0.31 0.07 -0.25 -0.04 0.97 0.44 1fa0A1 VAL 223 HG23 -0.33 -0.01 -0.09 -0.04 0.95 0.48 1fa0A1 TYR 224 H -0.04 0.16 -0.27 -0.55 8.29 7.59 1fa0A1 TYR 224 HA 0.49 0.34 0.75 -0.75 4.56 5.39 1fa0A1 TYR 224 HB2 -0.01 -0.03 -0.38 -0.04 3.06 2.60 1fa0A1 TYR 224 HB3 -0.03 0.01 0.00 -0.04 2.98 2.92 1fa0A1 TYR 224 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.10 1fa0A1 TYR 224 HE2 0.09 -0.04 -0.02 -0.04 6.85 6.84 1fa0A1 ALA 225 H 0.27 0.25 -0.39 -0.55 8.40 7.99 1fa0A1 ALA 225 HA 0.20 -0.01 0.49 -0.75 4.34 4.27 1fa0A1 ALA 225 HB3 0.27 0.06 -0.03 -0.04 1.41 1.67 1fa0A1 ASN 226 H 0.03 0.08 0.01 -0.55 8.53 8.11 1fa0A1 ASN 226 HA -0.04 0.54 0.42 -0.75 4.76 4.92 1fa0A1 ASN 226 HB2 -0.06 -0.12 0.13 -0.04 2.88 2.79 1fa0A1 ASN 226 HB3 -0.04 -0.03 0.10 -0.04 2.79 2.78 1fa0A1 ASN 226 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 1fa0A1 ASN 226 HD22 -0.07 -0.01 -0.13 -0.04 7.74 7.49 1fa0A1 ILE 227 H -0.07 0.05 -0.19 -0.55 8.25 7.50 1fa0A1 ILE 227 HA -0.18 0.08 0.37 -0.75 4.18 3.70 1fa0A1 ILE 227 HB -0.20 -0.07 0.08 -0.04 1.89 1.65 1fa0A1 ILE 227 HG12 -0.39 -0.00 -0.08 -0.04 1.49 0.97 1fa0A1 ILE 227 HG13 -0.40 0.10 0.03 -0.04 1.21 0.90 1fa0A1 ILE 227 HG23 -0.76 0.01 -0.15 -0.04 0.93 -0.02 1fa0A1 ILE 227 HD13 -0.18 -0.01 0.06 -0.04 0.88 0.71 1fa0A1 PHE 228 H 0.06 0.22 -0.38 -0.55 8.34 7.68 1fa0A1 PHE 228 HA -0.06 0.17 0.77 -0.75 4.62 4.75 1fa0A1 PHE 228 HB2 0.19 0.02 -0.03 -0.04 3.15 3.29 1fa0A1 PHE 228 HB3 0.08 0.06 0.08 -0.04 3.06 3.24 1fa0A1 PHE 228 HD2 -0.01 -0.04 -0.03 -0.04 7.28 7.16 1fa0A1 PHE 228 HE2 -0.06 0.04 -0.06 -0.04 7.38 7.26 1fa0A1 PHE 228 HZ -0.05 -0.08 -0.12 -0.04 7.32 7.02 1fa0A1 GLY 229 H -0.08 0.37 -0.32 -0.55 8.43 7.86 1fa0A1 GLY 229 HA2 -0.22 -0.02 -0.03 -0.51 4.01 3.24 1fa0A1 GLY 229 HA3 -0.34 0.10 0.61 -0.51 4.01 3.86 1fa0A1 PHE 230 H 0.02 0.32 -0.04 -0.55 8.34 8.09 1fa0A1 PHE 230 HA -0.12 0.24 0.83 -0.75 4.62 4.82 1fa0A1 PHE 230 HB2 0.04 -0.28 -0.26 -0.04 3.15 2.62 1fa0A1 PHE 230 HB3 0.07 0.29 -0.18 -0.04 3.06 3.19 1fa0A1 PHE 230 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 1fa0A1 PHE 230 HE2 -0.07 0.07 0.00 -0.04 7.38 7.34 1fa0A1 PHE 230 HZ -0.08 -0.05 0.02 -0.04 7.32 7.16 1fa0A1 PRO 231 HA -0.37 -0.02 0.43 -0.51 4.44 3.97 1fa0A1 PRO 231 HB2 -2.23 0.07 0.00 -0.04 2.28 0.08 1fa0A1 PRO 231 HB3 -1.05 -0.08 0.02 -0.04 2.02 0.87 1fa0A1 PRO 231 HG2 -1.23 0.10 0.04 -0.04 2.03 0.89 1fa0A1 PRO 231 HG3 -0.57 0.05 0.03 -0.04 2.03 1.50 1fa0A1 PRO 231 HD2 0.13 0.38 0.21 -0.04 3.68 4.36 1fa0A1 PRO 231 HD3 -0.03 0.16 0.20 -0.04 3.65 3.93 1fa0A1 GLY 232 H -0.29 0.06 0.16 -0.55 8.43 7.82 1fa0A1 GLY 232 HA2 -0.27 0.21 0.70 -0.51 4.01 4.14 1fa0A1 GLY 232 HA3 -0.14 -0.02 0.40 -0.51 4.01 3.74 1fa0A1 GLY 233 H -0.07 0.16 0.13 -0.55 8.43 8.11 1fa0A1 GLY 233 HA2 0.08 0.19 0.35 -0.51 4.01 4.12 1fa0A1 GLY 233 HA3 0.14 0.06 0.32 -0.51 4.01 4.01 1fa0A1 VAL 234 H 0.02 0.09 -0.05 -0.55 8.24 7.75 1fa0A1 VAL 234 HA 0.08 0.11 0.36 -0.75 4.13 3.92 1fa0A1 VAL 234 HB -0.02 0.00 0.03 -0.04 2.12 2.10 1fa0A1 VAL 234 HG13 0.02 0.03 -0.06 -0.04 0.97 0.91 1fa0A1 VAL 234 HG23 0.05 -0.00 0.04 -0.04 0.95 1.00 1fa0A1 ALA 235 H -0.11 -0.02 -0.38 -0.55 8.40 7.34 1fa0A1 ALA 235 HA -0.13 0.06 0.28 -0.75 4.34 3.81 1fa0A1 ALA 235 HB3 -0.37 0.06 0.03 -0.04 1.41 1.10 1fa0A1 TRP 236 H -0.13 0.56 -0.12 -0.55 7.97 7.73 1fa0A1 TRP 236 HA 0.15 0.05 0.29 -0.75 4.62 4.35 1fa0A1 TRP 236 HB2 0.00 0.03 0.05 -0.04 3.23 3.28 1fa0A1 TRP 236 HB3 0.12 -0.01 -0.10 -0.04 3.23 3.20 1fa0A1 TRP 236 HD1 -0.63 -0.10 -0.30 -0.04 7.22 6.15 1fa0A1 TRP 236 HE1 -0.04 0.18 0.08 -0.04 10.20 10.37 1fa0A1 TRP 236 HE3 0.41 -0.07 -0.01 -0.04 7.59 7.88 1fa0A1 TRP 236 HZ2 0.15 0.23 0.08 -0.04 7.44 7.86 1fa0A1 TRP 236 HZ3 0.83 0.02 -0.06 -0.04 7.13 7.88 1fa0A1 TRP 236 HH2 0.46 0.04 -0.02 -0.04 7.19 7.63 1fa0A1 ALA 237 H 0.22 0.45 -0.39 -0.55 8.40 8.13 1fa0A1 ALA 237 HA 0.23 0.02 0.37 -0.75 4.34 4.21 1fa0A1 ALA 237 HB3 0.22 0.01 0.06 -0.04 1.41 1.66 1fa0A1 MET 238 H 0.10 0.61 0.00 -0.55 8.47 8.64 1fa0A1 MET 238 HA 0.09 -0.00 0.35 -0.75 4.52 4.20 1fa0A1 MET 238 HB2 -0.01 0.07 0.04 -0.04 2.15 2.21 1fa0A1 MET 238 HB3 -0.01 0.01 -0.07 -0.04 2.03 1.93 1fa0A1 MET 238 HG2 0.02 -0.04 0.00 -0.04 2.63 2.57 1fa0A1 MET 238 HG3 0.03 0.13 0.05 -0.04 2.56 2.73 1fa0A1 MET 238 HE3 -0.07 0.03 -0.26 -0.04 2.10 1.76 1fa0A1 LEU 239 H 0.13 0.54 -0.29 -0.55 8.37 8.20 1fa0A1 LEU 239 HA 0.01 0.02 0.33 -0.75 4.35 3.95 1fa0A1 LEU 239 HB2 0.38 0.12 0.09 -0.04 1.64 2.19 1fa0A1 LEU 239 HB3 0.27 -0.01 -0.08 -0.04 1.64 1.78 1fa0A1 LEU 239 HG -0.05 -0.02 -0.06 -0.04 1.64 1.47 1fa0A1 LEU 239 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.68 1fa0A1 LEU 239 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 1fa0A1 VAL 240 H 0.34 0.54 -0.13 -0.55 8.24 8.45 1fa0A1 VAL 240 HA 0.46 0.01 0.39 -0.75 4.13 4.23 1fa0A1 VAL 240 HB 0.21 0.13 0.13 -0.04 2.12 2.55 1fa0A1 VAL 240 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.70 1fa0A1 VAL 240 HG23 -0.07 0.04 -0.02 -0.04 0.95 0.86 1fa0A1 ALA 241 H 0.30 0.58 -0.15 -0.55 8.40 8.59 1fa0A1 ALA 241 HA 0.22 -0.04 0.35 -0.75 4.34 4.12 1fa0A1 ALA 241 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 1fa0A1 ARG 242 H 0.09 0.55 -0.24 -0.55 8.46 8.31 1fa0A1 ARG 242 HA 0.06 0.06 0.36 -0.75 4.34 4.06 1fa0A1 ARG 242 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.82 1fa0A1 ARG 242 HB3 -0.04 0.15 0.06 -0.04 1.80 1.93 1fa0A1 ARG 242 HG2 -0.11 -0.02 -0.06 -0.04 1.67 1.43 1fa0A1 ARG 242 HG3 0.09 -0.02 -0.17 -0.04 1.67 1.54 1fa0A1 ARG 242 HD2 0.05 0.05 -0.05 -0.04 3.22 3.24 1fa0A1 ARG 242 HD3 0.15 -0.07 0.04 -0.04 3.22 3.30 1fa0A1 ILE 243 H 0.14 0.36 -0.40 -0.55 8.25 7.80 1fa0A1 ILE 243 HA 0.19 0.06 0.50 -0.75 4.18 4.18 1fa0A1 ILE 243 HB 0.23 0.10 0.07 -0.04 1.89 2.25 1fa0A1 ILE 243 HG12 0.02 0.31 0.07 -0.04 1.49 1.86 1fa0A1 ILE 243 HG13 -0.05 -0.07 0.00 -0.04 1.21 1.05 1fa0A1 ILE 243 HG23 0.14 -0.03 -0.12 -0.04 0.93 0.89 1fa0A1 ILE 243 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.68 1fa0A1 CYS 244 H 0.18 0.54 -0.02 -0.55 8.50 8.66 1fa0A1 CYS 244 HA 0.17 -0.04 0.34 -0.75 4.58 4.30 1fa0A1 CYS 244 HB2 0.16 0.13 0.13 -0.04 2.97 3.35 1fa0A1 CYS 244 HB3 0.13 -0.07 -0.01 -0.04 2.97 2.99 1fa0A1 GLN 245 H 0.11 0.42 -0.51 -0.55 8.47 7.95 1fa0A1 GLN 245 HA 0.06 0.15 0.40 -0.75 4.36 4.21 1fa0A1 GLN 245 HB2 0.08 0.17 0.05 -0.04 2.15 2.41 1fa0A1 GLN 245 HB3 0.08 -0.05 -0.43 -0.04 2.02 1.57 1fa0A1 GLN 245 HG2 -0.02 0.10 -0.12 -0.04 2.40 2.32 1fa0A1 GLN 245 HG3 0.01 0.07 0.07 -0.04 2.39 2.50 1fa0A1 GLN 245 HE21 0.00 0.04 0.26 -0.04 6.97 7.23 1fa0A1 GLN 245 HE22 -0.03 0.34 0.19 -0.04 7.69 8.14 1fa0A1 LEU 246 H 0.16 0.25 -0.30 -0.55 8.37 7.93 1fa0A1 LEU 246 HA -0.03 0.08 0.45 -0.75 4.35 4.10 1fa0A1 LEU 246 HB2 0.29 0.11 0.10 -0.04 1.64 2.10 1fa0A1 LEU 246 HB3 -0.27 -0.16 0.10 -0.04 1.64 1.27 1fa0A1 LEU 246 HG 0.13 0.32 0.13 -0.04 1.64 2.18 1fa0A1 LEU 246 HD13 0.21 -0.04 -0.02 -0.04 0.93 1.03 1fa0A1 LEU 246 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 1fa0A1 TYR 247 H 0.30 0.39 -0.45 -0.55 8.29 7.98 1fa0A1 TYR 247 HA 0.07 0.27 1.01 -0.75 4.56 5.15 1fa0A1 TYR 247 HB2 0.06 -0.02 0.10 -0.04 3.06 3.17 1fa0A1 TYR 247 HB3 0.05 -0.10 0.04 -0.04 2.98 2.93 1fa0A1 TYR 247 HD2 0.04 0.13 -0.08 -0.04 7.15 7.21 1fa0A1 TYR 247 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 1fa0A1 PRO 248 HA 0.16 0.10 0.44 -0.51 4.44 4.63 1fa0A1 PRO 248 HB2 0.18 -0.06 0.09 -0.04 2.28 2.45 1fa0A1 PRO 248 HB3 0.42 -0.01 0.06 -0.04 2.02 2.44 1fa0A1 PRO 248 HG2 0.17 -0.06 0.05 -0.04 2.03 2.15 1fa0A1 PRO 248 HG3 0.54 0.22 0.09 -0.04 2.03 2.83 1fa0A1 PRO 248 HD2 0.06 0.26 0.19 -0.04 3.68 4.15 1fa0A1 PRO 248 HD3 0.09 0.23 -0.52 -0.04 3.65 3.41 1fa0A1 ASN 249 H 0.12 0.19 -0.25 -0.55 8.53 8.04 1fa0A1 ASN 249 HA 0.09 0.27 1.17 -0.75 4.76 5.53 1fa0A1 ASN 249 HB2 0.07 -0.00 0.10 -0.04 2.88 3.00 1fa0A1 ASN 249 HB3 0.06 -0.08 0.12 -0.04 2.79 2.85 1fa0A1 ASN 249 HD21 0.11 0.00 -0.11 -0.04 7.03 6.99 1fa0A1 ASN 249 HD22 0.08 0.01 -0.11 -0.04 7.74 7.68 1fa0A1 ALA 250 H 0.12 0.45 -0.16 -0.55 8.40 8.26 1fa0A1 ALA 250 HA 0.07 0.08 0.70 -0.75 4.34 4.43 1fa0A1 ALA 250 HB3 0.09 0.01 0.00 -0.04 1.41 1.47 1fa0A1 CYS 251 H 0.06 0.02 0.14 -0.55 8.50 8.18 1fa0A1 CYS 251 HA 0.05 0.24 0.73 -0.75 4.58 4.84 1fa0A1 CYS 251 HB2 0.06 -0.04 0.15 -0.04 2.97 3.09 1fa0A1 CYS 251 HB3 0.06 0.09 0.05 -0.04 2.97 3.13 1fa0A1 SER 252 H 0.02 0.18 0.18 -0.55 8.46 8.30 1fa0A1 SER 252 HA -0.01 0.18 0.38 -0.75 4.49 4.29 1fa0A1 SER 252 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.90 1fa0A1 SER 252 HB3 -0.09 0.03 0.06 -0.04 3.93 3.88 1fa0A1 ALA 253 H 0.06 0.01 -0.31 -0.55 8.40 7.62 1fa0A1 ALA 253 HA 0.10 0.12 0.37 -0.75 4.34 4.17 1fa0A1 ALA 253 HB3 0.34 0.01 -0.04 -0.04 1.41 1.68 1fa0A1 VAL 254 H 0.16 0.10 -0.12 -0.55 8.24 7.82 1fa0A1 VAL 254 HA 0.08 0.09 0.45 -0.75 4.13 3.99 1fa0A1 VAL 254 HB -0.02 0.09 0.07 -0.04 2.12 2.21 1fa0A1 VAL 254 HG13 -0.19 0.03 -0.03 -0.04 0.97 0.74 1fa0A1 VAL 254 HG23 -0.02 -0.02 0.07 -0.04 0.95 0.94 1fa0A1 ILE 255 H 0.02 0.32 -0.37 -0.55 8.25 7.66 1fa0A1 ILE 255 HA -0.13 0.07 0.31 -0.75 4.18 3.67 1fa0A1 ILE 255 HB -0.02 0.16 0.16 -0.04 1.89 2.15 1fa0A1 ILE 255 HG12 0.02 0.05 -0.17 -0.04 1.49 1.35 1fa0A1 ILE 255 HG13 0.05 -0.02 -0.16 -0.04 1.21 1.04 1fa0A1 ILE 255 HG23 -0.01 0.00 -0.23 -0.04 0.93 0.66 1fa0A1 ILE 255 HD13 0.05 0.04 -0.13 -0.04 0.88 0.80 1fa0A1 LEU 256 H -0.01 0.47 -0.06 -0.55 8.37 8.23 1fa0A1 LEU 256 HA -0.34 0.05 0.36 -0.75 4.35 3.66 1fa0A1 LEU 256 HB2 0.18 0.07 0.09 -0.04 1.64 1.94 1fa0A1 LEU 256 HB3 -0.01 0.00 0.01 -0.04 1.64 1.59 1fa0A1 LEU 256 HG -0.15 0.13 0.09 -0.04 1.64 1.67 1fa0A1 LEU 256 HD13 -0.20 -0.03 -0.04 -0.04 0.93 0.62 1fa0A1 LEU 256 HD23 -0.38 0.01 0.03 -0.04 0.89 0.51 1fa0A1 ASN 257 H 0.18 0.29 -0.44 -0.55 8.53 8.01 1fa0A1 ASN 257 HA 0.31 0.06 0.43 -0.75 4.76 4.80 1fa0A1 ASN 257 HB2 0.56 -0.01 0.04 -0.04 2.88 3.42 1fa0A1 ASN 257 HB3 0.11 0.10 0.16 -0.04 2.79 3.12 1fa0A1 ASN 257 HD21 0.13 0.04 -0.06 -0.04 7.03 7.09 1fa0A1 ASN 257 HD22 0.23 -0.02 -0.05 -0.04 7.74 7.87 1fa0A1 ARG 258 H -0.08 0.66 0.06 -0.55 8.46 8.55 1fa0A1 ARG 258 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1fa0A1 ARG 258 HB2 -0.39 0.09 0.09 -0.04 1.90 1.65 1fa0A1 ARG 258 HB3 -0.27 -0.02 0.02 -0.04 1.80 1.49 1fa0A1 ARG 258 HG2 -0.42 0.15 0.04 -0.04 1.67 1.39 1fa0A1 ARG 258 HG3 -1.68 -0.01 -0.05 -0.04 1.67 -0.11 1fa0A1 ARG 258 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 1fa0A1 ARG 258 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.12 1fa0A1 PHE 259 H 0.03 0.70 -0.32 -0.55 8.34 8.19 1fa0A1 PHE 259 HA -0.15 -0.02 0.31 -0.75 4.62 4.01 1fa0A1 PHE 259 HB2 -0.26 0.04 0.01 -0.04 3.15 2.90 1fa0A1 PHE 259 HB3 -0.58 0.20 0.16 -0.04 3.06 2.79 1fa0A1 PHE 259 HD2 -0.72 0.03 -0.17 -0.04 7.28 6.38 1fa0A1 PHE 259 HE2 -0.09 -0.02 -0.27 -0.04 7.38 6.96 1fa0A1 PHE 259 HZ 0.44 -0.02 -0.09 -0.04 7.32 7.60 1fa0A1 PHE 260 H -0.02 0.48 -0.12 -0.55 8.34 8.13 1fa0A1 PHE 260 HA -0.19 0.02 0.39 -0.75 4.62 4.09 1fa0A1 PHE 260 HB2 0.04 0.06 0.02 -0.04 3.15 3.24 1fa0A1 PHE 260 HB3 0.07 0.08 -0.02 -0.04 3.06 3.15 1fa0A1 PHE 260 HD2 0.06 -0.00 -0.00 -0.04 7.28 7.29 1fa0A1 PHE 260 HE2 -0.85 -0.05 -0.06 -0.04 7.38 6.38 1fa0A1 PHE 260 HZ -1.53 -0.03 -0.05 -0.04 7.32 5.68 1fa0A1 ILE 261 H 0.13 0.49 -0.17 -0.55 8.25 8.15 1fa0A1 ILE 261 HA 0.12 0.02 0.39 -0.75 4.18 3.95 1fa0A1 ILE 261 HB 0.06 0.03 0.16 -0.04 1.89 2.11 1fa0A1 ILE 261 HG12 0.09 -0.05 0.02 -0.04 1.49 1.52 1fa0A1 ILE 261 HG13 0.12 0.19 0.07 -0.04 1.21 1.55 1fa0A1 ILE 261 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 1fa0A1 ILE 261 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.80 1fa0A1 ILE 262 H 0.03 0.68 0.03 -0.55 8.25 8.45 1fa0A1 ILE 262 HA 0.10 -0.01 0.35 -0.75 4.18 3.86 1fa0A1 ILE 262 HB 0.01 0.11 0.13 -0.04 1.89 2.10 1fa0A1 ILE 262 HG12 0.13 -0.04 0.02 -0.04 1.49 1.56 1fa0A1 ILE 262 HG13 0.12 0.01 0.10 -0.04 1.21 1.40 1fa0A1 ILE 262 HG23 0.30 -0.01 -0.19 -0.04 0.93 0.99 1fa0A1 ILE 262 HD13 0.26 -0.01 -0.04 -0.04 0.88 1.05 1fa0A1 LEU 263 H -0.24 0.57 -0.07 -0.55 8.37 8.08 1fa0A1 LEU 263 HA -0.04 -0.01 0.36 -0.75 4.35 3.91 1fa0A1 LEU 263 HB2 -0.92 0.31 0.13 -0.04 1.64 1.12 1fa0A1 LEU 263 HB3 -0.95 -0.03 -0.02 -0.04 1.64 0.60 1fa0A1 LEU 263 HG -0.29 -0.05 -0.01 -0.04 1.64 1.24 1fa0A1 LEU 263 HD13 -0.52 -0.02 -0.06 -0.04 0.93 0.30 1fa0A1 LEU 263 HD23 -1.49 0.01 -0.04 -0.04 0.89 -0.68 1fa0A1 SER 264 H 0.07 0.39 -0.48 -0.55 8.46 7.90 1fa0A1 SER 264 HA 0.52 0.09 0.71 -0.75 4.49 5.05 1fa0A1 SER 264 HB2 0.28 -0.10 0.06 -0.04 3.95 4.15 1fa0A1 SER 264 HB3 0.38 -0.09 0.02 -0.04 3.93 4.20 1fa0A1 GLU 265 H 0.15 0.40 -0.05 -0.55 8.60 8.56 1fa0A1 GLU 265 HA 0.13 0.11 0.78 -0.75 4.29 4.55 1fa0A1 GLU 265 HB2 0.07 0.07 0.10 -0.04 2.09 2.30 1fa0A1 GLU 265 HB3 0.04 -0.10 0.08 -0.04 1.99 1.97 1fa0A1 GLU 265 HG2 0.08 -0.05 -0.00 -0.04 2.34 2.33 1fa0A1 GLU 265 HG3 0.10 0.05 -0.04 -0.04 2.34 2.42 1fa0A1 TRP 266 H 0.23 0.25 -0.19 -0.55 7.97 7.71 1fa0A1 TRP 266 HA -0.30 -0.08 0.33 -0.75 4.62 3.82 1fa0A1 TRP 266 HB2 -0.42 0.07 0.06 -0.04 3.23 2.90 1fa0A1 TRP 266 HB3 -1.29 0.04 -0.01 -0.04 3.23 1.92 1fa0A1 TRP 266 HD1 -1.70 -0.08 -0.37 -0.04 7.22 5.03 1fa0A1 TRP 266 HE1 -0.44 0.39 -0.33 -0.04 10.20 9.78 1fa0A1 TRP 266 HE3 -0.24 0.03 -0.18 -0.04 7.59 7.16 1fa0A1 TRP 266 HZ2 -0.15 0.18 -0.17 -0.04 7.44 7.25 1fa0A1 TRP 266 HZ3 -0.12 -0.02 -0.10 -0.04 7.13 6.85 1fa0A1 TRP 266 HH2 -0.10 -0.03 -0.05 -0.04 7.19 6.98 1fa0A1 ASN 267 H -0.76 0.07 0.10 -0.55 8.53 7.39 1fa0A1 ASN 267 HA -0.06 0.19 0.60 -0.75 4.76 4.74 1fa0A1 ASN 267 HB2 -0.21 0.02 0.13 -0.04 2.88 2.77 1fa0A1 ASN 267 HB3 -0.36 -0.06 0.20 -0.04 2.79 2.53 1fa0A1 ASN 267 HD21 -0.05 -0.03 0.02 -0.04 7.03 6.93 1fa0A1 ASN 267 HD22 -0.14 -0.03 0.05 -0.04 7.74 7.58 1fa0A1 TRP 268 H -0.03 0.46 -0.19 -0.55 7.97 7.66 1fa0A1 TRP 268 HA 0.33 0.01 0.37 -0.75 4.62 4.57 1fa0A1 TRP 268 HB2 0.15 -0.04 0.06 -0.04 3.23 3.36 1fa0A1 TRP 268 HB3 0.15 0.25 0.12 -0.04 3.23 3.71 1fa0A1 TRP 268 HD1 0.20 0.02 0.03 -0.04 7.22 7.43 1fa0A1 TRP 268 HE1 0.26 0.25 0.08 -0.04 10.20 10.75 1fa0A1 TRP 268 HE3 0.13 0.06 -0.03 -0.04 7.59 7.71 1fa0A1 TRP 268 HZ2 -0.09 0.02 0.01 -0.04 7.44 7.34 1fa0A1 TRP 268 HZ3 -0.23 0.03 -0.25 -0.04 7.13 6.64 1fa0A1 TRP 268 HH2 -0.50 -0.08 -0.12 -0.04 7.19 6.45 1fa0A1 PRO 269 HA 0.63 0.06 0.26 -0.51 4.44 4.88 1fa0A1 PRO 269 HB2 0.31 -0.02 0.08 -0.04 2.28 2.61 1fa0A1 PRO 269 HB3 0.27 0.16 0.07 -0.04 2.02 2.48 1fa0A1 PRO 269 HG2 0.20 -0.06 -0.00 -0.04 2.03 2.13 1fa0A1 PRO 269 HG3 0.17 0.04 0.06 -0.04 2.03 2.25 1fa0A1 PRO 269 HD2 0.17 0.04 0.42 -0.04 3.68 4.26 1fa0A1 PRO 269 HD3 0.21 0.06 -0.00 -0.04 3.65 3.87 1fa0A1 GLN 270 H 0.20 0.46 0.09 -0.55 8.47 8.67 1fa0A1 GLN 270 HA 0.18 -0.01 0.42 -0.75 4.36 4.19 1fa0A1 GLN 270 HB2 -0.13 0.18 0.04 -0.04 2.15 2.19 1fa0A1 GLN 270 HB3 0.04 -0.01 -0.12 -0.04 2.02 1.88 1fa0A1 GLN 270 HG2 -0.19 -0.04 -0.00 -0.04 2.40 2.12 1fa0A1 GLN 270 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 1fa0A1 GLN 270 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.85 1fa0A1 GLN 270 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 1fa0A1 PRO 271 HA 0.20 0.25 0.58 -0.51 4.44 4.96 1fa0A1 PRO 271 HB2 -0.23 -0.05 -0.13 -0.04 2.28 1.82 1fa0A1 PRO 271 HB3 -0.12 -0.00 0.02 -0.04 2.02 1.88 1fa0A1 PRO 271 HG2 0.16 -0.03 -0.03 -0.04 2.03 2.09 1fa0A1 PRO 271 HG3 0.34 -0.03 0.00 -0.04 2.03 2.29 1fa0A1 PRO 271 HD2 0.22 0.00 0.21 -0.04 3.68 4.07 1fa0A1 PRO 271 HD3 0.35 0.23 0.21 -0.04 3.65 4.40 1fa0A1 VAL 272 H -0.02 0.63 0.31 -0.55 8.24 8.61 1fa0A1 VAL 272 HA 0.15 0.18 0.90 -0.75 4.13 4.61 1fa0A1 VAL 272 HB -0.58 0.04 0.01 -0.04 2.12 1.55 1fa0A1 VAL 272 HG13 -0.26 0.03 0.00 -0.04 0.97 0.71 1fa0A1 VAL 272 HG23 -0.13 -0.04 -0.20 -0.04 0.95 0.55 1fa0A1 ILE 273 H 0.08 0.32 0.13 -0.55 8.25 8.23 1fa0A1 ILE 273 HA -0.03 0.18 0.77 -0.75 4.18 4.34 1fa0A1 ILE 273 HB 0.02 0.06 0.04 -0.04 1.89 1.97 1fa0A1 ILE 273 HG12 0.08 0.00 0.00 -0.04 1.49 1.54 1fa0A1 ILE 273 HG13 0.05 -0.04 -0.34 -0.04 1.21 0.84 1fa0A1 ILE 273 HG23 -0.02 -0.00 -0.36 -0.04 0.93 0.51 1fa0A1 ILE 273 HD13 0.08 -0.00 -0.10 -0.04 0.88 0.82 1fa0A1 LEU 274 H -0.00 0.17 0.11 -0.55 8.37 8.10 1fa0A1 LEU 274 HA 0.02 0.19 0.79 -0.75 4.35 4.59 1fa0A1 LEU 274 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1fa0A1 LEU 274 HB3 -0.02 0.10 0.09 -0.04 1.64 1.77 1fa0A1 LEU 274 HG -0.02 -0.00 -0.05 -0.04 1.64 1.53 1fa0A1 LEU 274 HD13 0.02 0.06 -0.24 -0.04 0.93 0.72 1fa0A1 LEU 274 HD23 -0.01 -0.05 -0.04 -0.04 0.89 0.74 1fa0A1 LYS 275 H 0.02 0.24 -0.03 -0.55 8.42 8.09 1fa0A1 LYS 275 HA 0.03 0.11 0.44 -0.75 4.32 4.14 1fa0A1 LYS 275 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 1fa0A1 LYS 275 HB3 0.00 0.12 -0.20 -0.04 1.79 1.67 1fa0A1 LYS 275 HG2 0.01 -0.15 -0.14 -0.04 1.46 1.14 1fa0A1 LYS 275 HG3 0.03 0.11 -0.44 -0.04 1.46 1.12 1fa0A1 LYS 275 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1fa0A1 LYS 275 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.48 1fa0A1 LYS 275 HE2 0.04 0.36 0.05 -0.04 2.99 3.40 1fa0A1 LYS 275 HE3 0.04 0.06 -0.03 -0.04 2.99 3.02 1fa0A1 PRO 276 HA 0.06 0.01 0.44 -0.51 4.44 4.44 1fa0A1 PRO 276 HB2 0.04 -0.01 0.02 -0.04 2.28 2.30 1fa0A1 PRO 276 HB3 0.04 0.05 0.03 -0.04 2.02 2.10 1fa0A1 PRO 276 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 1fa0A1 PRO 276 HG3 0.04 0.07 0.03 -0.04 2.03 2.13 1fa0A1 PRO 276 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 1fa0A1 PRO 276 HD3 0.03 0.14 0.12 -0.04 3.65 3.90 1fa0A1 ILE 277 H 0.10 0.08 0.16 -0.55 8.25 8.04 1fa0A1 ILE 277 HA 0.10 0.02 0.38 -0.75 4.18 3.93 1fa0A1 ILE 277 HB 0.16 -0.05 0.16 -0.04 1.89 2.12 1fa0A1 ILE 277 HG12 0.15 -0.00 0.02 -0.04 1.49 1.62 1fa0A1 ILE 277 HG13 0.13 -0.01 0.09 -0.04 1.21 1.37 1fa0A1 ILE 277 HG23 0.19 0.03 -0.10 -0.04 0.93 1.02 1fa0A1 ILE 277 HD13 0.38 0.02 -0.02 -0.04 0.88 1.22 1fa0A1 GLU 278 H 0.11 0.07 0.20 -0.55 8.60 8.44 1fa0A1 GLU 278 HA 0.06 0.12 0.58 -0.75 4.29 4.30 1fa0A1 GLU 278 HB2 0.12 -0.05 0.12 -0.04 2.09 2.24 1fa0A1 GLU 278 HB3 0.01 0.03 0.18 -0.04 1.99 2.17 1fa0A1 GLU 278 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1fa0A1 GLU 278 HG3 0.04 0.20 0.05 -0.04 2.34 2.60 1fa0A1 ASP 279 H -0.01 0.11 0.17 -0.55 8.40 8.13 1fa0A1 ASP 279 HA 0.16 0.20 0.77 -0.75 4.63 5.00 1fa0A1 ASP 279 HB2 0.03 0.01 -0.01 -0.04 2.71 2.69 1fa0A1 ASP 279 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 1fa0A1 GLY 280 H 0.01 0.29 0.15 -0.55 8.43 8.34 1fa0A1 GLY 280 HA2 -0.24 0.00 0.30 -0.51 4.01 3.56 1fa0A1 GLY 280 HA3 -0.78 0.08 0.43 -0.51 4.01 3.23 1fa0A1 PRO 281 HA 0.01 0.06 0.38 -0.51 4.44 4.38 1fa0A1 PRO 281 HB2 0.03 -0.26 0.20 -0.04 2.28 2.22 1fa0A1 PRO 281 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1fa0A1 PRO 281 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 1fa0A1 PRO 281 HG3 -0.05 0.04 0.06 -0.04 2.03 2.05 1fa0A1 PRO 281 HD2 -0.21 0.15 0.12 -0.04 3.68 3.70 1fa0A1 PRO 281 HD3 -0.21 0.12 0.19 -0.04 3.65 3.71 1fa0A1 LEU 282 H 0.10 0.05 0.02 -0.55 8.37 8.00 1fa0A1 LEU 282 HA 0.05 -0.05 0.33 -0.75 4.35 3.93 1fa0A1 LEU 282 HB2 0.15 0.08 -0.08 -0.04 1.64 1.75 1fa0A1 LEU 282 HB3 0.04 -0.04 0.03 -0.04 1.64 1.64 1fa0A1 LEU 282 HG 0.19 -0.03 -0.00 -0.04 1.64 1.77 1fa0A1 LEU 282 HD13 0.04 0.03 -0.07 -0.04 0.93 0.89 1fa0A1 LEU 282 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1fa0A1 GLN 283 H 0.03 0.06 0.12 -0.55 8.47 8.13 1fa0A1 GLN 283 HA 0.04 0.23 0.57 -0.75 4.36 4.45 1fa0A1 VAL 284 H 0.03 -0.07 -0.89 -0.55 8.24 6.76 1fa0A1 VAL 284 HA -0.02 0.03 0.47 -0.75 4.13 3.85 1fa0A1 VAL 284 HB -0.08 0.10 -0.06 -0.04 2.12 2.03 1fa0A1 VAL 284 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.79 1fa0A1 VAL 284 HG23 -0.09 -0.01 -0.20 -0.04 0.95 0.60 1fa0A1 ARG 285 H -0.08 0.03 0.11 -0.55 8.46 7.97 1fa0A1 ARG 285 HA -0.01 0.11 0.48 -0.75 4.34 4.17 1fa0A1 ARG 285 HB2 -0.24 -0.06 0.07 -0.04 1.90 1.63 1fa0A1 ARG 285 HB3 -0.52 0.06 -0.06 -0.04 1.80 1.25 1fa0A1 ARG 285 HG2 -0.20 0.04 0.01 -0.04 1.67 1.48 1fa0A1 ARG 285 HG3 -0.14 -0.00 0.04 -0.04 1.67 1.53 1fa0A1 ARG 285 HD2 -0.36 -0.03 -0.00 -0.04 3.22 2.79 1fa0A1 ARG 285 HD3 -1.39 -0.02 -0.02 -0.04 3.22 1.75 1fa0A1 VAL 286 H 0.08 0.17 0.17 -0.55 8.24 8.11 1fa0A1 VAL 286 HA 0.03 0.21 0.71 -0.75 4.13 4.33 1fa0A1 VAL 286 HB 0.15 -0.03 0.02 -0.04 2.12 2.22 1fa0A1 VAL 286 HG13 0.17 0.06 0.02 -0.04 0.97 1.19 1fa0A1 VAL 286 HG23 0.10 0.01 -0.13 -0.04 0.95 0.89 1fa0A1 TRP 287 H 0.28 0.56 0.12 -0.55 7.97 8.39 1fa0A1 TRP 287 HA 0.07 -0.07 0.36 -0.75 4.62 4.21 1fa0A1 TRP 287 HB2 0.05 0.02 -0.14 -0.04 3.23 3.12 1fa0A1 TRP 287 HB3 0.07 0.01 -0.04 -0.04 3.23 3.23 1fa0A1 TRP 287 HD1 0.19 -0.09 -0.04 -0.04 7.22 7.23 1fa0A1 TRP 287 HE1 0.51 0.06 -0.00 -0.04 10.20 10.72 1fa0A1 TRP 287 HE3 0.08 -0.01 -0.21 -0.04 7.59 7.42 1fa0A1 TRP 287 HZ2 0.14 0.18 -0.02 -0.04 7.44 7.71 1fa0A1 TRP 287 HZ3 0.09 0.01 -0.07 -0.04 7.13 7.11 1fa0A1 TRP 287 HH2 0.11 0.12 -0.03 -0.04 7.19 7.35 1fa0A1 ASN 288 H -0.44 0.09 0.07 -0.55 8.53 7.70 1fa0A1 ASN 288 HA -0.35 0.18 0.58 -0.75 4.76 4.43 1fa0A1 ASN 288 HB2 0.04 0.22 -0.21 -0.04 2.88 2.88 1fa0A1 ASN 288 HB3 0.08 -0.02 0.13 -0.04 2.79 2.93 1fa0A1 ASN 288 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.91 1fa0A1 ASN 288 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.76 1fa0A1 PRO 289 HA -0.38 0.10 0.29 -0.51 4.44 3.93 1fa0A1 PRO 289 HB2 -0.18 0.09 -0.04 -0.04 2.28 2.12 1fa0A1 PRO 289 HB3 -0.48 0.18 -0.16 -0.04 2.02 1.51 1fa0A1 PRO 289 HG2 -0.21 0.02 -0.09 -0.04 2.03 1.71 1fa0A1 PRO 289 HG3 -0.20 0.14 -0.02 -0.04 2.03 1.90 1fa0A1 PRO 289 HD2 -0.51 0.12 0.12 -0.04 3.68 3.36 1fa0A1 PRO 289 HD3 -2.48 0.14 -0.01 -0.04 3.65 1.27 1fa0A1 LYS 290 H -0.23 -0.00 -0.51 -0.55 8.42 7.12 1fa0A1 LYS 290 HA -0.12 0.18 0.59 -0.75 4.32 4.23 1fa0A1 LYS 290 HB2 -0.09 0.03 0.01 -0.04 1.87 1.77 1fa0A1 LYS 290 HB3 -0.13 -0.05 0.01 -0.04 1.79 1.58 1fa0A1 LYS 290 HG2 -0.11 0.01 -0.22 -0.04 1.46 1.10 1fa0A1 LYS 290 HG3 -0.07 0.02 0.02 -0.04 1.46 1.39 1fa0A1 LYS 290 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 1fa0A1 LYS 290 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1fa0A1 LYS 290 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1fa0A1 LYS 290 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.88 1fa0A1 ILE 291 H -0.29 0.07 -0.11 -0.55 8.25 7.38 1fa0A1 ILE 291 HA -0.29 0.15 0.63 -0.75 4.18 3.91 1fa0A1 ILE 291 HB -1.18 0.03 0.15 -0.04 1.89 0.85 1fa0A1 ILE 291 HG12 -0.25 0.02 -0.04 -0.04 1.49 1.18 1fa0A1 ILE 291 HG13 -0.25 -0.09 0.02 -0.04 1.21 0.84 1fa0A1 ILE 291 HG23 -0.77 -0.01 -0.08 -0.04 0.93 0.03 1fa0A1 ILE 291 HD13 -0.18 0.01 0.01 -0.04 0.88 0.68 1fa0A1 TYR 292 H -0.29 0.49 0.14 -0.55 8.29 8.07 1fa0A1 TYR 292 HA -0.08 0.21 1.05 -0.75 4.56 4.98 1fa0A1 TYR 292 HB2 -0.16 -0.09 0.08 -0.04 3.06 2.85 1fa0A1 TYR 292 HB3 -0.08 -0.03 0.03 -0.04 2.98 2.85 1fa0A1 TYR 292 HD2 -0.12 0.01 0.05 -0.04 7.15 7.05 1fa0A1 TYR 292 HE2 -0.05 0.10 0.03 -0.04 6.85 6.89 1fa0A1 ALA 293 H 0.01 0.23 0.15 -0.55 8.40 8.24 1fa0A1 ALA 293 HA -0.04 0.16 0.31 -0.75 4.34 4.02 1fa0A1 ALA 293 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1fa0A1 GLN 294 H 0.02 0.08 -0.15 -0.55 8.47 7.87 1fa0A1 GLN 294 HA 0.03 0.10 0.31 -0.75 4.36 4.05 1fa0A1 ASP 295 H -0.12 0.31 -0.47 -0.55 8.40 7.57 1fa0A1 ASP 295 HA -0.78 0.07 0.54 -0.75 4.63 3.70 1fa0A1 ASP 295 HB2 -0.38 0.22 -0.11 -0.04 2.71 2.40 1fa0A1 ASP 295 HB3 -1.02 -0.02 -0.10 -0.04 2.70 1.51 1fa0A1 ARG 296 H -0.14 0.39 -0.08 -0.55 8.46 8.08 1fa0A1 ARG 296 HA -0.06 0.05 0.51 -0.75 4.34 4.08 1fa0A1 ARG 296 HB2 -0.09 0.11 0.11 -0.04 1.90 1.99 1fa0A1 ARG 296 HB3 -0.05 0.03 0.11 -0.04 1.80 1.85 1fa0A1 ARG 296 HG2 0.00 0.00 0.01 -0.04 1.67 1.65 1fa0A1 ARG 296 HG3 -0.02 -0.00 0.10 -0.04 1.67 1.71 1fa0A1 ARG 296 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1fa0A1 ARG 296 HD3 -0.04 0.06 0.01 -0.04 3.22 3.21 1fa0A1 SER 297 H -0.09 0.17 -0.52 -0.55 8.46 7.48 1fa0A1 SER 297 HA 0.04 0.22 0.75 -0.75 4.49 4.75 1fa0A1 SER 297 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 1fa0A1 SER 297 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.79 1fa0A1 HIS 298 H 0.04 0.21 -0.31 -0.55 8.41 7.80 1fa0A1 HIS 298 HA 0.02 0.07 0.41 -0.75 4.63 4.38 1fa0A1 HIS 298 HB2 0.35 0.12 0.03 -0.04 3.26 3.72 1fa0A1 HIS 298 HB3 0.13 -0.13 -0.16 -0.04 3.20 3.00 1fa0A1 HIS 298 HD2 0.07 0.10 -0.06 -0.04 6.97 7.04 1fa0A1 HIS 298 HE1 0.41 -0.12 -0.03 -0.04 7.75 7.97 1fa0A1 ARG 299 H 0.02 0.16 0.10 -0.55 8.46 8.20 1fa0A1 ARG 299 HA 0.10 0.19 0.51 -0.75 4.34 4.39 1fa0A1 ARG 299 HB2 -0.10 -0.04 -0.08 -0.04 1.90 1.64 1fa0A1 ARG 299 HB3 -0.04 -0.02 -0.07 -0.04 1.80 1.62 1fa0A1 ARG 299 HG2 0.02 0.03 -0.08 -0.04 1.67 1.60 1fa0A1 ARG 299 HG3 -0.02 0.15 0.04 -0.04 1.67 1.80 1fa0A1 ARG 299 HD2 -0.08 -0.00 -0.32 -0.04 3.22 2.77 1fa0A1 ARG 299 HD3 -0.07 0.02 -0.39 -0.04 3.22 2.73 1fa0A1 MET 300 H -0.09 0.05 -0.23 -0.55 8.47 7.65 1fa0A1 MET 300 HA 0.01 0.23 0.59 -0.75 4.52 4.60 1fa0A1 MET 300 HB2 -0.48 -0.09 0.09 -0.04 2.15 1.63 1fa0A1 MET 300 HB3 -1.14 0.01 0.00 -0.04 2.03 0.86 1fa0A1 MET 300 HG2 -1.44 0.13 -0.07 -0.04 2.63 1.21 1fa0A1 MET 300 HG3 -0.49 -0.07 -0.38 -0.04 2.56 1.58 1fa0A1 MET 300 HE3 -1.08 0.01 -0.04 -0.04 2.10 0.95 1fa0A1 PRO 301 HA -0.09 -0.08 0.57 -0.51 4.44 4.32 1fa0A1 PRO 301 HB2 -0.10 -0.01 0.01 -0.04 2.28 2.13 1fa0A1 PRO 301 HB3 -0.18 -0.08 -0.06 -0.04 2.02 1.66 1fa0A1 PRO 301 HG2 0.42 0.22 -0.08 -0.04 2.03 2.55 1fa0A1 PRO 301 HG3 0.35 -0.08 -0.27 -0.04 2.03 1.98 1fa0A1 PRO 301 HD2 0.41 0.26 -0.25 -0.04 3.68 4.06 1fa0A1 PRO 301 HD3 0.31 0.21 -0.59 -0.04 3.65 3.54 1fa0A1 VAL 302 H -0.19 0.03 0.14 -0.55 8.24 7.66 1fa0A1 VAL 302 HA -0.13 0.27 0.87 -0.75 4.13 4.39 1fa0A1 VAL 302 HB -0.17 -0.22 0.17 -0.04 2.12 1.85 1fa0A1 VAL 302 HG13 -0.10 0.05 -0.09 -0.04 0.97 0.79 1fa0A1 VAL 302 HG23 -0.16 0.07 -0.16 -0.04 0.95 0.66 1fa0A1 ILE 303 H -0.21 0.66 0.17 -0.55 8.25 8.33 1fa0A1 ILE 303 HA -0.27 0.13 0.90 -0.75 4.18 4.19 1fa0A1 ILE 303 HB -0.18 0.01 0.04 -0.04 1.89 1.72 1fa0A1 ILE 303 HG12 -0.51 0.09 -0.14 -0.04 1.49 0.88 1fa0A1 ILE 303 HG13 -0.79 0.04 -0.14 -0.04 1.21 0.28 1fa0A1 ILE 303 HG23 -0.15 0.04 -0.15 -0.04 0.93 0.63 1fa0A1 ILE 303 HD13 -1.51 -0.04 -0.28 -0.04 0.88 -0.99 1fa0A1 THR 304 H -0.10 0.43 0.35 -0.55 8.28 8.42 1fa0A1 THR 304 HA -0.04 0.09 0.49 -0.75 4.39 4.18 1fa0A1 THR 304 HB -0.03 -0.01 0.02 -0.04 4.32 4.27 1fa0A1 THR 304 HG23 -0.05 -0.00 0.01 -0.04 1.22 1.14 1fa0A1 PRO 305 HA 0.01 0.14 0.49 -0.51 4.44 4.57 1fa0A1 PRO 305 HB2 -0.00 0.06 -0.09 -0.04 2.28 2.20 1fa0A1 PRO 305 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1fa0A1 PRO 305 HG2 -0.01 0.01 0.05 -0.04 2.03 2.03 1fa0A1 PRO 305 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 1fa0A1 PRO 305 HD2 -0.02 0.01 0.21 -0.04 3.68 3.84 1fa0A1 PRO 305 HD3 -0.02 0.19 0.21 -0.04 3.65 3.98 1fa0A1 ALA 306 H -0.01 0.02 -0.19 -0.55 8.40 7.68 1fa0A1 ALA 306 HA 0.03 0.08 0.47 -0.75 4.34 4.17 1fa0A1 ALA 306 HB3 -0.01 0.04 -0.20 -0.04 1.41 1.20 1fa0A1 TYR 307 H 0.15 0.10 0.10 -0.55 8.29 8.09 1fa0A1 TYR 307 HA 0.02 -0.08 0.35 -0.75 4.56 4.09 1fa0A1 TYR 307 HB2 0.01 0.01 0.06 -0.04 3.06 3.10 1fa0A1 TYR 307 HB3 -0.01 -0.03 0.11 -0.04 2.98 3.01 1fa0A1 TYR 307 HD2 0.01 0.01 -0.23 -0.04 7.15 6.89 1fa0A1 TYR 307 HE2 0.01 -0.04 -0.23 -0.04 6.85 6.55 1fa0A1 PRO 308 HA -0.42 -0.04 0.34 -0.51 4.44 3.81 1fa0A1 PRO 308 HB2 -0.28 0.18 -0.11 -0.04 2.28 2.04 1fa0A1 PRO 308 HB3 -0.96 -0.00 -0.11 -0.04 2.02 0.91 1fa0A1 PRO 308 HG2 -0.21 0.00 0.07 -0.04 2.03 1.85 1fa0A1 PRO 308 HG3 -0.30 -0.04 -0.04 -0.04 2.03 1.62 1fa0A1 PRO 308 HD2 -0.21 0.08 0.36 -0.04 3.68 3.86 1fa0A1 PRO 308 HD3 -0.50 0.03 -0.13 -0.04 3.65 3.01 1fa0A1 SER 309 H 0.04 0.08 0.06 -0.55 8.46 8.09 1fa0A1 SER 309 HA 0.01 0.16 0.39 -0.75 4.49 4.29 1fa0A1 SER 309 HB2 0.15 -0.08 0.14 -0.04 3.95 4.13 1fa0A1 SER 309 HB3 0.08 -0.04 -0.01 -0.04 3.93 3.92 1fa0A1 MET 310 H -0.01 0.13 0.31 -0.55 8.47 8.35 1fa0A1 MET 310 HA 0.16 0.14 0.80 -0.75 4.52 4.86 1fa0A1 MET 310 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 1fa0A1 MET 310 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 1fa0A1 MET 310 HG2 0.03 -0.05 -0.02 -0.04 2.63 2.54 1fa0A1 MET 310 HG3 -0.00 0.21 -0.42 -0.04 2.56 2.30 1fa0A1 MET 310 HE3 -0.08 0.01 -0.03 -0.04 2.10 1.96 1fa0A1 CYS 311 H 0.14 0.19 0.11 -0.55 8.50 8.39 1fa0A1 CYS 311 HA -0.28 0.21 0.83 -0.75 4.58 4.59 1fa0A1 CYS 311 HB2 0.04 0.08 0.03 -0.04 2.97 3.08 1fa0A1 CYS 311 HB3 -0.03 0.01 0.16 -0.04 2.97 3.08 1fa0A1 ALA 312 H -0.16 0.69 0.32 -0.55 8.40 8.71 1fa0A1 ALA 312 HA -0.09 0.09 0.44 -0.75 4.34 4.03 1fa0A1 ALA 312 HB3 -0.11 -0.00 0.07 -0.04 1.41 1.33 1fa0A1 THR 313 H -0.20 0.07 -0.29 -0.55 8.28 7.31 1fa0A1 THR 313 HA -0.19 0.21 0.99 -0.75 4.39 4.64 1fa0A1 THR 313 HB -0.26 0.03 0.15 -0.04 4.32 4.20 1fa0A1 THR 313 HG23 -0.30 -0.01 -0.08 -0.04 1.22 0.79 1fa0A1 HIS 314 H -0.13 0.27 -0.29 -0.55 8.41 7.71 1fa0A1 HIS 314 HA -0.56 0.03 0.28 -0.75 4.63 3.63 1fa0A1 HIS 314 HB2 -0.23 0.01 0.09 -0.04 3.26 3.09 1fa0A1 HIS 314 HB3 -0.14 -0.04 0.03 -0.04 3.20 3.00 1fa0A1 HIS 314 HD2 -0.06 -0.01 -0.21 -0.04 6.97 6.65 1fa0A1 HIS 314 HE1 0.13 -0.02 -0.04 -0.04 7.75 7.79 1fa0A1 ASN 315 H -0.09 -0.01 -0.35 -0.55 8.53 7.53 1fa0A1 ASN 315 HA -0.21 0.07 0.33 -0.75 4.76 4.19 1fa0A1 ASN 315 HB2 -0.13 -0.04 0.03 -0.04 2.88 2.70 1fa0A1 ASN 315 HB3 -0.14 -0.03 -0.04 -0.04 2.79 2.54 1fa0A1 ASN 315 HD21 -0.07 -0.10 -0.06 -0.04 7.03 6.76 1fa0A1 ASN 315 HD22 -0.09 0.42 -0.02 -0.04 7.74 8.01 1fa0A1 ILE 316 H -0.23 0.29 -0.23 -0.55 8.25 7.53 1fa0A1 ILE 316 HA -0.27 0.11 0.39 -0.75 4.18 3.65 1fa0A1 ILE 316 HB -0.23 -0.05 0.07 -0.04 1.89 1.64 1fa0A1 ILE 316 HG12 -0.29 0.23 -0.01 -0.04 1.49 1.37 1fa0A1 ILE 316 HG13 -0.26 -0.10 -0.10 -0.04 1.21 0.71 1fa0A1 ILE 316 HG23 -0.25 -0.02 -0.14 -0.04 0.93 0.48 1fa0A1 ILE 316 HD13 -0.34 -0.01 -0.01 -0.04 0.88 0.48 1fa0A1 THR 317 H -0.24 0.03 0.28 -0.55 8.28 7.81 1fa0A1 THR 317 HA -0.12 0.30 0.91 -0.75 4.39 4.73 1fa0A1 THR 317 HB -0.10 -0.07 0.23 -0.04 4.32 4.34 1fa0A1 THR 317 HG23 -0.13 0.07 0.05 -0.04 1.22 1.17 1fa0A1 GLU 318 H -0.07 0.21 0.19 -0.55 8.60 8.39 1fa0A1 GLU 318 HA -0.06 0.17 0.49 -0.75 4.29 4.13 1fa0A1 GLU 318 HB2 -0.03 0.04 0.15 -0.04 2.09 2.21 1fa0A1 GLU 318 HB3 -0.04 0.03 0.10 -0.04 1.99 2.04 1fa0A1 GLU 318 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 1fa0A1 GLU 318 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 1fa0A1 SER 319 H -0.09 0.07 -0.07 -0.55 8.46 7.83 1fa0A1 SER 319 HA -0.06 0.18 0.62 -0.75 4.49 4.47 1fa0A1 SER 319 HB2 -0.09 0.04 0.20 -0.04 3.95 4.06 1fa0A1 SER 319 HB3 -0.08 0.09 -0.07 -0.04 3.93 3.83 1fa0A1 THR 320 H -0.20 0.08 0.01 -0.55 8.28 7.61 1fa0A1 THR 320 HA -0.22 0.06 0.46 -0.75 4.39 3.94 1fa0A1 THR 320 HB -1.00 0.08 0.07 -0.04 4.32 3.42 1fa0A1 THR 320 HG23 -0.63 0.03 0.14 -0.04 1.22 0.72 1fa0A1 LYS 321 H -0.17 0.29 -0.49 -0.55 8.42 7.50 1fa0A1 LYS 321 HA -0.21 0.03 0.37 -0.75 4.32 3.75 1fa0A1 LYS 321 HB2 -0.16 0.14 0.07 -0.04 1.87 1.88 1fa0A1 LYS 321 HB3 -0.10 0.13 0.10 -0.04 1.79 1.88 1fa0A1 LYS 321 HG2 -0.15 -0.05 -0.15 -0.04 1.46 1.07 1fa0A1 LYS 321 HG3 -0.32 -0.03 -0.05 -0.04 1.46 1.02 1fa0A1 LYS 321 HD2 -0.07 0.02 -0.08 -0.04 1.69 1.51 1fa0A1 LYS 321 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1fa0A1 LYS 321 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.89 1fa0A1 LYS 321 HE3 -0.15 0.03 -0.05 -0.04 2.99 2.78 1fa0A1 LYS 322 H -0.07 0.35 -0.20 -0.55 8.42 7.95 1fa0A1 LYS 322 HA 0.01 0.04 0.43 -0.75 4.32 4.04 1fa0A1 LYS 322 HB2 -0.02 0.11 0.23 -0.04 1.87 2.15 1fa0A1 LYS 322 HB3 0.02 -0.07 0.04 -0.04 1.79 1.74 1fa0A1 LYS 322 HG2 0.02 -0.04 0.10 -0.04 1.46 1.50 1fa0A1 LYS 322 HG3 -0.02 0.28 0.23 -0.04 1.46 1.90 1fa0A1 LYS 322 HD2 0.02 -0.04 0.08 -0.04 1.69 1.70 1fa0A1 LYS 322 HD3 0.03 -0.06 0.06 -0.04 1.68 1.67 1fa0A1 LYS 322 HE2 0.01 0.03 0.11 -0.04 2.99 3.10 1fa0A1 LYS 322 HE3 0.01 -0.03 0.06 -0.04 2.99 2.99 1fa0A1 VAL 323 H -0.06 0.45 -0.09 -0.55 8.24 8.00 1fa0A1 VAL 323 HA 0.02 -0.03 0.37 -0.75 4.13 3.74 1fa0A1 VAL 323 HB 0.11 0.13 0.16 -0.04 2.12 2.48 1fa0A1 VAL 323 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 1fa0A1 VAL 323 HG23 -0.45 0.05 0.03 -0.04 0.95 0.53 1fa0A1 ILE 324 H -0.01 0.65 -0.16 -0.55 8.25 8.18 1fa0A1 ILE 324 HA -0.05 -0.03 0.37 -0.75 4.18 3.72 1fa0A1 ILE 324 HB -0.19 0.17 0.17 -0.04 1.89 2.00 1fa0A1 ILE 324 HG12 0.18 -0.05 0.08 -0.04 1.49 1.66 1fa0A1 ILE 324 HG13 0.16 0.12 0.14 -0.04 1.21 1.59 1fa0A1 ILE 324 HG23 -0.50 -0.02 -0.07 -0.04 0.93 0.29 1fa0A1 ILE 324 HD13 -0.13 -0.04 0.01 -0.04 0.88 0.68 1fa0A1 LEU 325 H -0.03 0.54 -0.12 -0.55 8.37 8.21 1fa0A1 LEU 325 HA 0.23 0.05 0.49 -0.75 4.35 4.38 1fa0A1 LEU 325 HB2 0.09 0.07 0.22 -0.04 1.64 1.98 1fa0A1 LEU 325 HB3 0.20 -0.05 0.09 -0.04 1.64 1.84 1fa0A1 LEU 325 HG 0.01 0.12 0.08 -0.04 1.64 1.82 1fa0A1 LEU 325 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 1fa0A1 LEU 325 HD23 0.46 0.01 0.08 -0.04 0.89 1.40 1fa0A1 GLN 326 H 0.07 0.71 -0.04 -0.55 8.47 8.67 1fa0A1 GLN 326 HA 0.12 -0.05 0.39 -0.75 4.36 4.06 1fa0A1 GLN 326 HB2 0.08 0.23 0.27 -0.04 2.15 2.69 1fa0A1 GLN 326 HB3 0.10 -0.08 0.01 -0.04 2.02 2.00 1fa0A1 GLN 326 HG2 0.09 -0.08 0.03 -0.04 2.40 2.40 1fa0A1 GLN 326 HG3 0.08 0.05 0.05 -0.04 2.39 2.53 1fa0A1 GLN 326 HE21 0.10 -0.05 -0.09 -0.04 6.97 6.90 1fa0A1 GLN 326 HE22 0.08 0.01 -0.06 -0.04 7.69 7.67 1fa0A1 GLU 327 H 0.11 0.65 -0.07 -0.55 8.60 8.74 1fa0A1 GLU 327 HA 0.22 -0.02 0.43 -0.75 4.29 4.16 1fa0A1 GLU 327 HB2 0.22 0.11 0.09 -0.04 2.09 2.46 1fa0A1 GLU 327 HB3 0.44 -0.06 0.00 -0.04 1.99 2.33 1fa0A1 GLU 327 HG2 0.04 0.14 0.02 -0.04 2.34 2.51 1fa0A1 GLU 327 HG3 -0.14 0.03 -0.04 -0.04 2.34 2.16 1fa0A1 PHE 328 H 0.33 0.53 -0.28 -0.55 8.34 8.36 1fa0A1 PHE 328 HA 0.47 -0.04 0.45 -0.75 4.62 4.75 1fa0A1 PHE 328 HB2 0.29 0.20 0.28 -0.04 3.15 3.87 1fa0A1 PHE 328 HB3 0.31 0.01 0.03 -0.04 3.06 3.38 1fa0A1 PHE 328 HD2 0.51 0.00 -0.14 -0.04 7.28 7.61 1fa0A1 PHE 328 HE2 0.56 -0.02 -0.08 -0.04 7.38 7.80 1fa0A1 PHE 328 HZ 0.46 -0.07 -0.06 -0.04 7.32 7.60 1fa0A1 VAL 329 H 0.30 0.73 0.00 -0.55 8.24 8.72 1fa0A1 VAL 329 HA 0.17 0.00 0.42 -0.75 4.13 3.96 1fa0A1 VAL 329 HB 0.14 0.14 0.19 -0.04 2.12 2.54 1fa0A1 VAL 329 HG13 0.09 -0.04 -0.09 -0.04 0.97 0.90 1fa0A1 VAL 329 HG23 0.18 0.08 0.04 -0.04 0.95 1.21 1fa0A1 ARG 330 H 0.13 0.70 -0.06 -0.55 8.46 8.67 1fa0A1 ARG 330 HA 0.03 -0.04 0.41 -0.75 4.34 3.98 1fa0A1 ARG 330 HB2 0.07 -0.02 0.09 -0.04 1.90 2.00 1fa0A1 ARG 330 HB3 0.12 0.16 0.14 -0.04 1.80 2.18 1fa0A1 ARG 330 HG2 0.04 0.01 -0.23 -0.04 1.67 1.46 1fa0A1 ARG 330 HG3 0.02 -0.11 0.06 -0.04 1.67 1.60 1fa0A1 ARG 330 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.16 1fa0A1 ARG 330 HD3 0.09 0.05 -0.02 -0.04 3.22 3.31 1fa0A1 GLY 331 H -0.10 0.42 -0.66 -0.55 8.43 7.55 1fa0A1 GLY 331 HA2 -0.54 -0.03 0.52 -0.51 4.01 3.44 1fa0A1 GLY 331 HA3 -1.60 0.12 0.31 -0.51 4.01 2.34 1fa0A1 VAL 332 H -0.02 0.52 -0.03 -0.55 8.24 8.17 1fa0A1 VAL 332 HA 0.11 -0.01 0.38 -0.75 4.13 3.85 1fa0A1 VAL 332 HB 0.07 0.12 0.14 -0.04 2.12 2.41 1fa0A1 VAL 332 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.90 1fa0A1 VAL 332 HG23 0.16 0.07 -0.15 -0.04 0.95 0.99 1fa0A1 GLN 333 H -0.01 0.53 -0.22 -0.55 8.47 8.22 1fa0A1 GLN 333 HA 0.00 0.02 0.40 -0.75 4.36 4.03 1fa0A1 GLN 333 HB2 -0.01 0.13 0.13 -0.04 2.15 2.36 1fa0A1 GLN 333 HB3 -0.01 -0.06 -0.03 -0.04 2.02 1.89 1fa0A1 GLN 333 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.31 1fa0A1 GLN 333 HG3 0.03 0.07 0.01 -0.04 2.39 2.46 1fa0A1 GLN 333 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 1fa0A1 GLN 333 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 1fa0A1 ILE 334 H -0.08 0.63 -0.06 -0.55 8.25 8.18 1fa0A1 ILE 334 HA -0.09 0.04 0.45 -0.75 4.18 3.82 1fa0A1 ILE 334 HB -0.13 0.10 0.14 -0.04 1.89 1.96 1fa0A1 ILE 334 HG12 -0.07 -0.09 -0.03 -0.04 1.49 1.26 1fa0A1 ILE 334 HG13 -0.05 0.19 0.11 -0.04 1.21 1.41 1fa0A1 ILE 334 HG23 -0.17 -0.04 -0.19 -0.04 0.93 0.49 1fa0A1 ILE 334 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.69 1fa0A1 THR 335 H -0.10 0.74 -0.01 -0.55 8.28 8.36 1fa0A1 THR 335 HA -0.33 -0.04 0.40 -0.75 4.39 3.67 1fa0A1 THR 335 HB 0.17 -0.10 -0.00 -0.04 4.32 4.35 1fa0A1 THR 335 HG23 0.17 0.00 -0.03 -0.04 1.22 1.32 1fa0A1 ASN 336 H 0.01 0.43 -0.48 -0.55 8.53 7.95 1fa0A1 ASN 336 HA 0.17 0.00 0.47 -0.75 4.76 4.65 1fa0A1 ASN 336 HB2 0.03 0.33 0.21 -0.04 2.88 3.40 1fa0A1 ASN 336 HB3 0.03 -0.08 -0.03 -0.04 2.79 2.67 1fa0A1 ASN 336 HD21 0.04 -0.07 -0.01 -0.04 7.03 6.96 1fa0A1 ASN 336 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1fa0A1 ASP 337 H -0.07 0.39 -0.35 -0.55 8.40 7.82 1fa0A1 ASP 337 HA -0.05 0.07 0.50 -0.75 4.63 4.40 1fa0A1 ASP 337 HB2 -0.12 0.23 0.18 -0.04 2.71 2.96 1fa0A1 ASP 337 HB3 -0.11 -0.15 -0.17 -0.04 2.70 2.24 1fa0A1 ILE 338 H -0.28 0.51 -0.11 -0.55 8.25 7.81 1fa0A1 ILE 338 HA -0.39 0.28 0.45 -0.75 4.18 3.76 1fa0A1 ILE 338 HB -0.96 0.12 0.04 -0.04 1.89 1.05 1fa0A1 ILE 338 HG12 -0.58 -0.08 -0.61 -0.04 1.49 0.18 1fa0A1 ILE 338 HG13 -0.45 0.38 -0.10 -0.04 1.21 1.00 1fa0A1 ILE 338 HG23 -1.46 -0.01 -0.02 -0.04 0.93 -0.60 1fa0A1 ILE 338 HD13 -1.00 -0.03 -0.25 -0.04 0.88 -0.44 1fa0A1 PHE 339 H -0.10 0.36 -0.53 -0.55 8.34 7.51 1fa0A1 PHE 339 HA -0.09 0.06 0.65 -0.75 4.62 4.48 1fa0A1 PHE 339 HB2 -0.06 0.17 0.10 -0.04 3.15 3.32 1fa0A1 PHE 339 HB3 -0.03 -0.06 0.05 -0.04 3.06 2.98 1fa0A1 PHE 339 HD2 -0.02 0.10 -0.00 -0.04 7.28 7.32 1fa0A1 PHE 339 HE2 0.08 -0.06 -0.05 -0.04 7.38 7.31 1fa0A1 PHE 339 HZ 0.17 -0.08 -0.54 -0.04 7.32 6.83 1fa0A1 SER 340 H -0.02 0.24 -0.38 -0.55 8.46 7.76 1fa0A1 SER 340 HA 0.02 0.10 0.68 -0.75 4.49 4.54 1fa0A1 SER 340 HB2 -0.02 0.00 0.19 -0.04 3.95 4.08 1fa0A1 SER 340 HB3 -0.01 -0.05 0.16 -0.04 3.93 4.00 1fa0A1 ASN 341 H -0.09 0.15 -0.57 -0.55 8.53 7.48 1fa0A1 ASN 341 HA -0.10 0.06 0.27 -0.75 4.76 4.24 1fa0A1 ASN 341 HB2 -0.03 0.25 0.17 -0.04 2.88 3.23 1fa0A1 ASN 341 HB3 -0.04 -0.08 0.15 -0.04 2.79 2.78 1fa0A1 ASN 341 HD21 0.01 -0.05 -0.13 -0.04 7.03 6.82 1fa0A1 ASN 341 HD22 -0.00 0.15 -0.30 -0.04 7.74 7.55 1fa0A1 LYS 342 H -0.08 0.38 -0.24 -0.55 8.42 7.93 1fa0A1 LYS 342 HA -0.06 0.15 0.71 -0.75 4.32 4.37 1fa0A1 LYS 342 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.75 1fa0A1 LYS 342 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 1fa0A1 LYS 342 HG2 -0.03 -0.00 -0.07 -0.04 1.46 1.31 1fa0A1 LYS 342 HG3 -0.03 0.13 -0.21 -0.04 1.46 1.30 1fa0A1 LYS 342 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1fa0A1 LYS 342 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1fa0A1 LYS 342 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1fa0A1 LYS 342 HE3 -0.01 0.06 0.03 -0.04 2.99 3.02 1fa0A1 LYS 343 H -0.16 0.24 -0.25 -0.55 8.42 7.69 1fa0A1 LYS 343 HA -0.12 0.16 0.62 -0.75 4.32 4.23 1fa0A1 LYS 343 HB2 -0.18 -0.06 -0.19 -0.04 1.87 1.40 1fa0A1 LYS 343 HB3 -0.18 0.01 -0.00 -0.04 1.79 1.58 1fa0A1 LYS 343 HG2 -0.09 0.02 0.05 -0.04 1.46 1.40 1fa0A1 LYS 343 HG3 -0.09 0.05 -0.41 -0.04 1.46 0.97 1fa0A1 LYS 343 HD2 -0.09 0.00 -0.05 -0.04 1.69 1.51 1fa0A1 LYS 343 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.50 1fa0A1 LYS 343 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1fa0A1 LYS 343 HE3 -0.05 0.00 -0.06 -0.04 2.99 2.84 1fa0A1 SER 344 H -0.15 0.14 0.11 -0.55 8.46 8.02 1fa0A1 SER 344 HA -0.35 0.30 0.98 -0.75 4.49 4.66 1fa0A1 SER 344 HB2 -0.06 -0.03 0.12 -0.04 3.95 3.95 1fa0A1 SER 344 HB3 -0.09 0.12 -0.04 -0.04 3.93 3.88 1fa0A1 TRP 345 H -0.16 0.21 0.14 -0.55 7.97 7.61 1fa0A1 TRP 345 HA -0.33 0.12 0.38 -0.75 4.62 4.03 1fa0A1 TRP 345 HB2 -0.05 -0.01 0.11 -0.04 3.23 3.24 1fa0A1 TRP 345 HB3 -0.23 0.07 0.01 -0.04 3.23 3.04 1fa0A1 TRP 345 HD1 -0.05 0.03 -0.16 -0.04 7.22 7.00 1fa0A1 TRP 345 HE1 -0.10 0.17 0.08 -0.04 10.20 10.31 1fa0A1 TRP 345 HE3 -0.37 0.01 0.00 -0.04 7.59 7.19 1fa0A1 TRP 345 HZ2 -0.22 -0.06 -0.10 -0.04 7.44 7.02 1fa0A1 TRP 345 HZ3 -0.11 0.05 -0.04 -0.04 7.13 6.99 1fa0A1 TRP 345 HH2 -0.13 0.07 0.00 -0.04 7.19 7.09 1fa0A1 ALA 346 H 0.10 0.06 -0.15 -0.55 8.40 7.86 1fa0A1 ALA 346 HA 0.21 0.13 0.29 -0.75 4.34 4.21 1fa0A1 ALA 346 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 1fa0A1 ASN 347 H -0.06 0.05 -0.54 -0.55 8.53 7.43 1fa0A1 ASN 347 HA -0.02 0.06 0.32 -0.75 4.76 4.36 1fa0A1 ASN 347 HB2 -0.14 0.30 0.15 -0.04 2.88 3.16 1fa0A1 ASN 347 HB3 -0.08 0.04 -0.05 -0.04 2.79 2.67 1fa0A1 ASN 347 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.96 1fa0A1 ASN 347 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.59 1fa0A1 LEU 348 H -0.16 0.19 -0.15 -0.55 8.37 7.70 1fa0A1 LEU 348 HA -0.01 0.04 0.35 -0.75 4.35 3.97 1fa0A1 LEU 348 HB2 -0.17 -0.10 0.05 -0.04 1.64 1.38 1fa0A1 LEU 348 HB3 -0.47 0.16 0.12 -0.04 1.64 1.41 1fa0A1 LEU 348 HG 0.12 0.05 -0.22 -0.04 1.64 1.55 1fa0A1 LEU 348 HD13 -0.12 -0.00 0.03 -0.04 0.93 0.80 1fa0A1 LEU 348 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.87 1fa0A1 PHE 349 H -0.10 0.29 -0.39 -0.55 8.34 7.58 1fa0A1 PHE 349 HA 0.16 0.13 0.58 -0.75 4.62 4.73 1fa0A1 PHE 349 HB2 0.07 -0.01 0.01 -0.04 3.15 3.19 1fa0A1 PHE 349 HB3 0.05 -0.02 0.08 -0.04 3.06 3.13 1fa0A1 PHE 349 HD2 0.17 0.02 -0.19 -0.04 7.28 7.24 1fa0A1 PHE 349 HE2 0.05 -0.03 -0.09 -0.04 7.38 7.26 1fa0A1 PHE 349 HZ -0.14 -0.08 -0.04 -0.04 7.32 7.02 1fa0A1 GLU 350 H 0.11 0.36 -0.53 -0.55 8.60 7.99 1fa0A1 GLU 350 HA 0.07 -0.05 0.50 -0.75 4.29 4.06 1fa0A1 GLU 350 HB2 0.03 0.18 0.13 -0.04 2.09 2.39 1fa0A1 GLU 350 HB3 0.02 0.07 -0.06 -0.04 1.99 1.97 1fa0A1 GLU 350 HG2 0.02 -0.09 0.03 -0.04 2.34 2.26 1fa0A1 GLU 350 HG3 0.03 0.10 0.04 -0.04 2.34 2.47 1fa0A1 LYS 351 H 0.03 -0.00 0.18 -0.55 8.42 8.08 1fa0A1 LYS 351 HA 0.01 0.07 0.43 -0.75 4.32 4.07 1fa0A1 LYS 351 HB2 0.03 -0.04 0.19 -0.04 1.87 2.00 1fa0A1 LYS 351 HB3 0.03 -0.05 0.12 -0.04 1.79 1.86 1fa0A1 LYS 351 HG2 0.07 -0.06 0.06 -0.04 1.46 1.48 1fa0A1 LYS 351 HG3 0.07 0.22 0.03 -0.04 1.46 1.75 1fa0A1 LYS 351 HD2 0.01 0.13 0.29 -0.04 1.69 2.08 1fa0A1 LYS 351 HD3 0.01 -0.04 0.12 -0.04 1.68 1.73 1fa0A1 LYS 351 HE2 0.13 -0.05 0.08 -0.04 2.99 3.10 1fa0A1 LYS 351 HE3 0.04 0.01 0.09 -0.04 2.99 3.10 1fa0A1 ASN 352 H 0.02 0.36 0.31 -0.55 8.53 8.68 1fa0A1 ASN 352 HA 0.02 0.11 0.44 -0.75 4.76 4.58 1fa0A1 ASN 352 HB2 0.08 -0.14 0.11 -0.04 2.88 2.89 1fa0A1 ASN 352 HB3 -0.00 0.16 0.19 -0.04 2.79 3.09 1fa0A1 ASN 352 HD21 0.20 -0.08 0.04 -0.04 7.03 7.15 1fa0A1 ASN 352 HD22 0.04 0.47 0.20 -0.04 7.74 8.41 1fa0A1 ASP 353 H 0.07 0.17 0.04 -0.55 8.40 8.13 1fa0A1 ASP 353 HA 0.21 0.22 0.74 -0.75 4.63 5.04 1fa0A1 ASP 353 HB2 0.03 -0.03 0.10 -0.04 2.71 2.77 1fa0A1 ASP 353 HB3 -0.03 0.14 -0.11 -0.04 2.70 2.65 1fa0A1 PHE 354 H 0.18 0.22 -0.14 -0.55 8.34 8.05 1fa0A1 PHE 354 HA -0.13 0.08 0.36 -0.75 4.62 4.18 1fa0A1 PHE 354 HB2 -0.13 0.07 0.09 -0.04 3.15 3.15 1fa0A1 PHE 354 HB3 -0.72 -0.01 0.10 -0.04 3.06 2.39 1fa0A1 PHE 354 HD2 -1.68 0.03 -0.09 -0.04 7.28 5.51 1fa0A1 PHE 354 HE2 -0.62 0.01 -0.11 -0.04 7.38 6.61 1fa0A1 PHE 354 HZ 0.01 -0.08 -0.06 -0.04 7.32 7.15 1fa0A1 PHE 355 H -0.03 0.16 -0.15 -0.55 8.34 7.76 1fa0A1 PHE 355 HA -0.49 0.09 0.44 -0.75 4.62 3.90 1fa0A1 PHE 355 HB2 -0.58 0.06 -0.04 -0.04 3.15 2.55 1fa0A1 PHE 355 HB3 -0.95 0.03 0.05 -0.04 3.06 2.16 1fa0A1 PHE 355 HD2 -0.82 0.03 -0.02 -0.04 7.28 6.44 1fa0A1 PHE 355 HE2 -1.16 -0.01 -0.03 -0.04 7.38 6.14 1fa0A1 PHE 355 HZ -0.28 -0.01 -0.02 -0.04 7.32 6.97 1fa0A1 PHE 356 H 0.19 0.42 -0.57 -0.55 8.34 7.83 1fa0A1 PHE 356 HA 0.09 0.23 0.95 -0.75 4.62 5.13 1fa0A1 PHE 356 HB2 -0.00 0.07 0.04 -0.04 3.15 3.22 1fa0A1 PHE 356 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.02 1fa0A1 PHE 356 HD2 0.05 -0.06 -0.07 -0.04 7.28 7.16 1fa0A1 PHE 356 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 1fa0A1 PHE 356 HZ -0.05 0.01 -0.03 -0.04 7.32 7.21 1fa0A1 ARG 357 H -0.12 0.30 0.04 -0.55 8.46 8.13 1fa0A1 ARG 357 HA -0.14 0.18 0.76 -0.75 4.34 4.38 1fa0A1 ARG 357 HB2 -0.43 -0.05 0.09 -0.04 1.90 1.47 1fa0A1 ARG 357 HB3 -0.21 0.00 0.04 -0.04 1.80 1.60 1fa0A1 ARG 357 HG2 -0.55 0.31 0.22 -0.04 1.67 1.61 1fa0A1 ARG 357 HG3 -1.99 -0.06 -0.18 -0.04 1.67 -0.59 1fa0A1 ARG 357 HD2 -0.13 -0.05 -0.12 -0.04 3.22 2.89 1fa0A1 ARG 357 HD3 -0.12 -0.04 -0.03 -0.04 3.22 2.99 1fa0A1 TYR 358 H -0.17 0.19 -0.05 -0.55 8.29 7.71 1fa0A1 TYR 358 HA -0.16 0.24 1.16 -0.75 4.56 5.04 1fa0A1 TYR 358 HB2 -1.22 0.04 0.14 -0.04 3.06 1.98 1fa0A1 TYR 358 HB3 -0.45 0.06 0.29 -0.04 2.98 2.84 1fa0A1 TYR 358 HD2 -0.47 0.05 -0.01 -0.04 7.15 6.68 1fa0A1 TYR 358 HE2 -0.21 0.01 -0.08 -0.04 6.85 6.52 1fa0A1 LYS 359 H -0.00 0.19 0.26 -0.55 8.42 8.32 1fa0A1 LYS 359 HA -0.24 0.14 0.70 -0.75 4.32 4.16 1fa0A1 LYS 359 HB2 -0.14 -0.00 0.15 -0.04 1.87 1.84 1fa0A1 LYS 359 HB3 -0.62 -0.05 0.15 -0.04 1.79 1.23 1fa0A1 LYS 359 HG2 -0.10 0.06 -0.02 -0.04 1.46 1.36 1fa0A1 LYS 359 HG3 -0.02 0.05 0.06 -0.04 1.46 1.50 1fa0A1 LYS 359 HD2 0.06 -0.01 0.05 -0.04 1.69 1.75 1fa0A1 LYS 359 HD3 -0.05 -0.04 0.04 -0.04 1.68 1.59 1fa0A1 LYS 359 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 1fa0A1 LYS 359 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1fa0A1 PHE 360 H -0.12 0.22 0.09 -0.55 8.34 7.98 1fa0A1 PHE 360 HA -0.14 0.22 0.90 -0.75 4.62 4.85 1fa0A1 PHE 360 HB2 0.15 -0.03 -0.01 -0.04 3.15 3.21 1fa0A1 PHE 360 HB3 -0.50 0.02 0.04 -0.04 3.06 2.58 1fa0A1 PHE 360 HD2 -0.04 -0.00 -0.09 -0.04 7.28 7.10 1fa0A1 PHE 360 HE2 0.05 -0.00 -0.03 -0.04 7.38 7.35 1fa0A1 PHE 360 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1fa0A1 TYR 361 H -0.03 0.55 0.35 -0.55 8.29 8.61 1fa0A1 TYR 361 HA 0.05 0.23 0.82 -0.75 4.56 4.91 1fa0A1 TYR 361 HB2 0.08 0.01 -0.11 -0.04 3.06 3.00 1fa0A1 TYR 361 HB3 0.25 -0.04 -0.08 -0.04 2.98 3.07 1fa0A1 TYR 361 HD2 -0.03 -0.04 -0.38 -0.04 7.15 6.66 1fa0A1 TYR 361 HE2 -0.74 0.08 -0.12 -0.04 6.85 6.02 1fa0A1 LEU 362 H 0.25 0.46 0.27 -0.55 8.37 8.81 1fa0A1 LEU 362 HA 0.20 0.16 0.91 -0.75 4.35 4.86 1fa0A1 LEU 362 HB2 0.18 -0.01 -0.05 -0.04 1.64 1.72 1fa0A1 LEU 362 HB3 0.09 -0.03 0.13 -0.04 1.64 1.79 1fa0A1 LEU 362 HG 0.03 0.02 -0.29 -0.04 1.64 1.36 1fa0A1 LEU 362 HD13 0.19 0.01 -0.17 -0.04 0.93 0.91 1fa0A1 LEU 362 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1fa0A1 GLU 363 H 0.10 0.62 0.20 -0.55 8.60 8.97 1fa0A1 GLU 363 HA -0.39 0.28 0.97 -0.75 4.29 4.41 1fa0A1 GLU 363 HB2 0.10 -0.01 -0.02 -0.04 2.09 2.12 1fa0A1 GLU 363 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 1fa0A1 GLU 363 HG2 -0.32 0.03 -0.21 -0.04 2.34 1.80 1fa0A1 GLU 363 HG3 -0.91 0.00 -0.08 -0.04 2.34 1.30 1fa0A1 ILE 364 H -0.24 0.87 0.38 -0.55 8.25 8.71 1fa0A1 ILE 364 HA -0.01 0.27 1.04 -0.75 4.18 4.72 1fa0A1 ILE 364 HB -0.08 -0.05 0.12 -0.04 1.89 1.84 1fa0A1 ILE 364 HG12 -0.27 -0.00 -0.13 -0.04 1.49 1.05 1fa0A1 ILE 364 HG13 -0.06 0.01 -0.16 -0.04 1.21 0.96 1fa0A1 ILE 364 HG23 0.08 -0.00 -0.21 -0.04 0.93 0.75 1fa0A1 ILE 364 HD13 -0.09 -0.06 -0.40 -0.04 0.88 0.29 1fa0A1 THR 365 H -0.01 0.70 0.34 -0.55 8.28 8.75 1fa0A1 THR 365 HA -0.14 0.36 1.24 -0.75 4.39 5.09 1fa0A1 THR 365 HB -0.13 -0.03 0.05 -0.04 4.32 4.17 1fa0A1 THR 365 HG23 -0.68 -0.00 -0.28 -0.04 1.22 0.22 1fa0A1 ALA 366 H -0.14 0.66 0.39 -0.55 8.40 8.75 1fa0A1 ALA 366 HA 0.05 0.28 1.15 -0.75 4.34 5.07 1fa0A1 ALA 366 HB3 -0.43 -0.03 0.11 -0.04 1.41 1.01 1fa0A1 TYR 367 H 0.65 0.93 0.46 -0.55 8.29 9.78 1fa0A1 TYR 367 HA 0.33 0.38 1.23 -0.75 4.56 5.75 1fa0A1 TYR 367 HB2 0.33 -0.11 0.00 -0.04 3.06 3.24 1fa0A1 TYR 367 HB3 0.34 0.02 0.04 -0.04 2.98 3.34 1fa0A1 TYR 367 HD2 0.15 0.04 -0.23 -0.04 7.15 7.07 1fa0A1 TYR 367 HE2 0.05 0.04 -0.16 -0.04 6.85 6.74 1fa0A1 THR 368 H 0.53 0.59 0.32 -0.55 8.28 9.16 1fa0A1 THR 368 HA 0.42 0.33 0.82 -0.75 4.39 5.21 1fa0A1 THR 368 HB 0.44 -0.09 0.02 -0.04 4.32 4.65 1fa0A1 THR 368 HG23 0.34 -0.06 -0.29 -0.04 1.22 1.17 1fa0A1 ARG 369 H -0.23 0.76 0.27 -0.55 8.46 8.71 1fa0A1 ARG 369 HA -0.11 0.26 1.09 -0.75 4.34 4.83 1fa0A1 GLY 370 H 0.13 0.27 -0.11 -0.55 8.43 8.17 1fa0A1 GLY 370 HA2 -0.03 0.13 0.46 -0.51 4.01 4.06 1fa0A1 GLY 370 HA3 -0.05 -0.09 0.43 -0.51 4.01 3.78 1fa0A1 SER 371 H 0.06 0.07 0.15 -0.55 8.46 8.19 1fa0A1 SER 371 HA 0.11 0.35 0.86 -0.75 4.49 5.06 1fa0A1 SER 371 HB2 0.05 0.02 0.18 -0.04 3.95 4.16 1fa0A1 SER 371 HB3 0.05 0.14 0.10 -0.04 3.93 4.18 1fa0A1 ASP 372 H 0.04 0.28 0.18 -0.55 8.40 8.36 1fa0A1 ASP 372 HA -0.46 0.11 0.38 -0.75 4.63 3.91 1fa0A1 ASP 372 HB2 0.08 0.10 0.12 -0.04 2.71 2.97 1fa0A1 ASP 372 HB3 0.03 0.00 0.10 -0.04 2.70 2.79 1fa0A1 GLU 373 H 0.02 0.08 -0.20 -0.55 8.60 7.95 1fa0A1 GLU 373 HA 0.02 0.16 0.45 -0.75 4.29 4.17 1fa0A1 GLN 374 H 0.09 0.09 -0.34 -0.55 8.47 7.75 1fa0A1 GLN 374 HA 0.23 0.12 0.49 -0.75 4.36 4.43 1fa0A1 GLN 374 HB2 0.23 0.10 0.11 -0.04 2.15 2.54 1fa0A1 GLN 374 HB3 0.66 0.05 -0.03 -0.04 2.02 2.66 1fa0A1 GLN 374 HG2 0.23 0.07 0.01 -0.04 2.40 2.66 1fa0A1 GLN 374 HG3 0.13 -0.08 0.04 -0.04 2.39 2.44 1fa0A1 GLN 374 HE21 -0.02 0.07 0.03 -0.04 6.97 7.00 1fa0A1 GLN 374 HE22 0.18 0.00 0.01 -0.04 7.69 7.83 1fa0A1 HIS 375 H 0.11 0.47 -0.13 -0.55 8.41 8.31 1fa0A1 HIS 375 HA 0.29 0.06 0.37 -0.75 4.63 4.60 1fa0A1 HIS 375 HB2 -0.07 0.01 -0.02 -0.04 3.26 3.14 1fa0A1 HIS 375 HB3 -0.39 0.07 0.02 -0.04 3.20 2.86 1fa0A1 HIS 375 HD2 -0.02 0.03 -0.18 -0.04 6.97 6.77 1fa0A1 HIS 375 HE1 0.08 0.07 -0.12 -0.04 7.75 7.74 1fa0A1 LEU 376 H -0.01 0.40 -0.26 -0.55 8.37 7.96 1fa0A1 LEU 376 HA -0.18 0.03 0.32 -0.75 4.35 3.77 1fa0A1 LEU 376 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 1fa0A1 LEU 376 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.51 1fa0A1 LEU 376 HG -0.02 0.03 0.03 -0.04 1.64 1.64 1fa0A1 LEU 376 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1fa0A1 LEU 376 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1fa0A1 LYS 377 H 0.04 0.21 -0.61 -0.55 8.42 7.50 1fa0A1 LYS 377 HA 0.01 0.09 0.48 -0.75 4.32 4.14 1fa0A1 TRP 378 H 0.10 0.66 0.09 -0.55 7.97 8.28 1fa0A1 TRP 378 HA -0.77 0.03 0.36 -0.75 4.62 3.48 1fa0A1 TRP 378 HB2 -1.03 -0.03 0.12 -0.04 3.23 2.25 1fa0A1 TRP 378 HB3 -0.18 -0.03 0.17 -0.04 3.23 3.15 1fa0A1 TRP 378 HD1 0.32 0.13 -0.07 -0.04 7.22 7.56 1fa0A1 TRP 378 HE1 0.20 0.10 0.12 -0.04 10.20 10.59 1fa0A1 TRP 378 HE3 -1.47 -0.05 0.09 -0.04 7.59 6.12 1fa0A1 TRP 378 HZ2 0.02 -0.04 -0.27 -0.04 7.44 7.11 1fa0A1 TRP 378 HZ3 -0.59 0.34 0.05 -0.04 7.13 6.89 1fa0A1 TRP 378 HH2 -0.14 0.04 -0.35 -0.04 7.19 6.69 1fa0A1 SER 379 H -0.22 0.48 -0.07 -0.55 8.46 8.11 1fa0A1 SER 379 HA -0.69 -0.01 0.39 -0.75 4.49 3.43 1fa0A1 SER 379 HB2 -0.31 -0.06 0.01 -0.04 3.95 3.55 1fa0A1 SER 379 HB3 -0.49 -0.01 0.04 -0.04 3.93 3.42 1fa0A1 GLY 380 H -0.23 0.32 -0.52 -0.55 8.43 7.46 1fa0A1 GLY 380 HA2 -0.18 -0.06 0.37 -0.51 4.01 3.63 1fa0A1 GLY 380 HA3 -0.15 0.15 0.33 -0.51 4.01 3.83 1fa0A1 LEU 381 H -0.33 0.48 -0.47 -0.55 8.37 7.51 1fa0A1 LEU 381 HA -0.28 0.03 0.54 -0.75 4.35 3.88 1fa0A1 LEU 381 HB2 -0.25 -0.05 0.06 -0.04 1.64 1.35 1fa0A1 LEU 381 HB3 -0.47 0.24 0.22 -0.04 1.64 1.58 1fa0A1 LEU 381 HG -0.48 -0.02 -0.34 -0.04 1.64 0.75 1fa0A1 LEU 381 HD13 -0.93 -0.02 -0.01 -0.04 0.93 -0.07 1fa0A1 LEU 381 HD23 -0.22 -0.00 -0.01 -0.04 0.89 0.61 1fa0A1 VAL 382 H -0.69 0.40 0.07 -0.55 8.24 7.47 1fa0A1 VAL 382 HA -0.41 0.04 0.34 -0.75 4.13 3.35 1fa0A1 VAL 382 HB -0.46 0.03 0.12 -0.04 2.12 1.77 1fa0A1 VAL 382 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 1fa0A1 VAL 382 HG23 -1.37 0.05 0.01 -0.04 0.95 -0.40 1fa0A1 GLU 383 H -0.25 0.70 -0.12 -0.55 8.60 8.37 1fa0A1 GLU 383 HA -0.02 -0.02 0.28 -0.75 4.29 3.77 1fa0A1 GLU 383 HB2 -0.11 -0.00 0.02 -0.04 2.09 1.96 1fa0A1 GLU 383 HB3 -0.18 0.09 0.07 -0.04 1.99 1.93 1fa0A1 GLU 383 HG2 -0.37 0.02 -0.29 -0.04 2.34 1.65 1fa0A1 GLU 383 HG3 -0.05 -0.02 -0.08 -0.04 2.34 2.14 1fa0A1 SER 384 H -0.21 0.40 -0.24 -0.55 8.46 7.87 1fa0A1 SER 384 HA -0.25 -0.01 0.35 -0.75 4.49 3.83 1fa0A1 SER 384 HB2 -0.15 -0.09 0.10 -0.04 3.95 3.76 1fa0A1 SER 384 HB3 -0.18 0.04 0.19 -0.04 3.93 3.94 1fa0A1 LYS 385 H -0.10 0.47 -0.42 -0.55 8.42 7.82 1fa0A1 LYS 385 HA -0.00 0.05 0.67 -0.75 4.32 4.29 1fa0A1 LYS 385 HB2 0.03 0.11 0.06 -0.04 1.87 2.03 1fa0A1 LYS 385 HB3 0.06 -0.13 0.06 -0.04 1.79 1.74 1fa0A1 LYS 385 HG2 -0.22 0.29 0.01 -0.04 1.46 1.50 1fa0A1 LYS 385 HG3 -0.28 -0.02 -0.10 -0.04 1.46 1.02 1fa0A1 LYS 385 HD2 -0.07 -0.05 -0.05 -0.04 1.69 1.48 1fa0A1 LYS 385 HD3 -0.08 -0.02 -0.09 -0.04 1.68 1.45 1fa0A1 LYS 385 HE2 -0.29 -0.01 -0.06 -0.04 2.99 2.60 1fa0A1 LYS 385 HE3 -0.43 0.05 -0.08 -0.04 2.99 2.48 1fa0A1 VAL 386 H 0.08 0.62 -0.04 -0.55 8.24 8.35 1fa0A1 VAL 386 HA -0.21 -0.06 0.33 -0.75 4.13 3.44 1fa0A1 VAL 386 HB 0.15 0.19 0.10 -0.04 2.12 2.52 1fa0A1 VAL 386 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.81 1fa0A1 VAL 386 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 1fa0A1 ARG 387 H -0.01 0.33 -0.42 -0.55 8.46 7.80 1fa0A1 ARG 387 HA -0.01 0.03 0.37 -0.75 4.34 3.98 1fa0A1 ARG 387 HB2 -0.07 0.19 0.14 -0.04 1.90 2.12 1fa0A1 ARG 387 HB3 -0.05 0.04 0.07 -0.04 1.80 1.82 1fa0A1 ARG 387 HG2 -0.07 -0.05 -0.13 -0.04 1.67 1.38 1fa0A1 ARG 387 HG3 -0.09 -0.03 -0.04 -0.04 1.67 1.47 1fa0A1 ARG 387 HD2 -0.11 0.11 -0.01 -0.04 3.22 3.17 1fa0A1 ARG 387 HD3 -0.11 0.06 -0.10 -0.04 3.22 3.04 1fa0A1 LEU 388 H 0.04 0.55 -0.12 -0.55 8.37 8.29 1fa0A1 LEU 388 HA 0.01 0.04 0.45 -0.75 4.35 4.09 1fa0A1 LEU 388 HB2 0.13 0.18 0.16 -0.04 1.64 2.07 1fa0A1 LEU 388 HB3 0.07 -0.08 0.01 -0.04 1.64 1.60 1fa0A1 LEU 388 HG 0.04 -0.04 0.03 -0.04 1.64 1.63 1fa0A1 LEU 388 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1fa0A1 LEU 388 HD23 0.03 0.01 0.11 -0.04 0.89 0.99 1fa0A1 LEU 389 H 0.01 0.41 -0.15 -0.55 8.37 8.09 1fa0A1 LEU 389 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1fa0A1 LEU 389 HB2 -0.33 -0.00 0.06 -0.04 1.64 1.33 1fa0A1 LEU 389 HB3 -0.31 0.26 0.15 -0.04 1.64 1.71 1fa0A1 LEU 389 HG -0.17 -0.00 -0.25 -0.04 1.64 1.18 1fa0A1 LEU 389 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1fa0A1 LEU 389 HD23 -0.58 0.00 -0.10 -0.04 0.89 0.17 1fa0A1 VAL 390 H -0.06 0.57 -0.08 -0.55 8.24 8.12 1fa0A1 VAL 390 HA -0.05 -0.03 0.39 -0.75 4.13 3.68 1fa0A1 VAL 390 HB -0.05 0.21 0.19 -0.04 2.12 2.43 1fa0A1 VAL 390 HG13 -0.06 -0.01 0.08 -0.04 0.97 0.94 1fa0A1 VAL 390 HG23 -0.02 0.04 0.02 -0.04 0.95 0.96 1fa0A1 MET 391 H -0.03 0.40 -0.40 -0.55 8.47 7.89 1fa0A1 MET 391 HA -0.04 -0.02 0.52 -0.75 4.52 4.22 1fa0A1 MET 391 HB2 -0.01 0.17 0.15 -0.04 2.15 2.41 1fa0A1 MET 391 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.98 1fa0A1 MET 391 HG2 -0.06 -0.14 0.08 -0.04 2.63 2.47 1fa0A1 MET 391 HG3 -0.04 0.39 0.16 -0.04 2.56 3.03 1fa0A1 MET 391 HE3 -0.05 0.00 0.05 -0.04 2.10 2.06 1fa0A1 LYS 392 H -0.01 0.42 0.00 -0.55 8.42 8.28 1fa0A1 LYS 392 HA 0.00 0.06 0.52 -0.75 4.32 4.14 1fa0A1 LYS 392 HB2 0.01 0.05 0.21 -0.04 1.87 2.10 1fa0A1 LYS 392 HB3 0.01 -0.10 0.03 -0.04 1.79 1.69 1fa0A1 LYS 392 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1fa0A1 LYS 392 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.43 1fa0A1 LYS 392 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1fa0A1 LYS 392 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.59 1fa0A1 LYS 392 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1fa0A1 LYS 392 HE3 0.01 -0.01 0.08 -0.04 2.99 3.03 1fa0A1 LEU 393 H -0.03 0.80 -0.03 -0.55 8.37 8.56 1fa0A1 LEU 393 HA -0.03 -0.05 0.40 -0.75 4.35 3.92 1fa0A1 LEU 393 HB2 -0.05 0.37 0.12 -0.04 1.64 2.05 1fa0A1 LEU 393 HB3 -0.06 0.04 -0.04 -0.04 1.64 1.54 1fa0A1 LEU 393 HG -0.06 -0.03 -0.08 -0.04 1.64 1.43 1fa0A1 LEU 393 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1fa0A1 LEU 393 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 1fa0A1 GLU 394 H -0.04 0.66 -0.06 -0.55 8.60 8.60 1fa0A1 GLU 394 HA -0.07 0.03 0.33 -0.75 4.29 3.83 1fa0A1 GLU 394 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 1fa0A1 GLU 394 HB3 -0.06 -0.06 0.18 -0.04 1.99 2.00 1fa0A1 GLU 394 HG2 -0.04 0.23 0.32 -0.04 2.34 2.81 1fa0A1 GLU 394 HG3 -0.04 0.05 -0.09 -0.04 2.34 2.22 1fa0A1 VAL 395 H -0.02 0.18 -0.76 -0.55 8.24 7.08 1fa0A1 VAL 395 HA -0.01 0.17 0.83 -0.75 4.13 4.36 1fa0A1 VAL 395 HB -0.01 0.10 0.08 -0.04 2.12 2.25 1fa0A1 VAL 395 HG13 -0.00 -0.04 0.05 -0.04 0.97 0.93 1fa0A1 VAL 395 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 1fa0A1 LEU 396 H -0.02 0.29 -0.08 -0.55 8.37 8.02 1fa0A1 LEU 396 HA 0.00 0.07 0.53 -0.75 4.35 4.20 1fa0A1 LEU 396 HB2 0.01 -0.14 0.13 -0.04 1.64 1.60 1fa0A1 LEU 396 HB3 -0.00 0.10 0.14 -0.04 1.64 1.83 1fa0A1 LEU 396 HG -0.03 0.24 0.02 -0.04 1.64 1.83 1fa0A1 LEU 396 HD13 0.02 -0.03 -0.47 -0.04 0.93 0.42 1fa0A1 LEU 396 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1fa0A1 ALA 397 H 0.01 0.05 0.14 -0.55 8.40 8.05 1fa0A1 ALA 397 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1fa0A1 ALA 397 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1fa0A1 GLY 398 H 0.05 0.02 0.04 -0.55 8.43 8.00 1fa0A1 GLY 398 HA2 0.02 0.32 0.95 -0.51 4.01 4.80 1fa0A1 GLY 398 HA3 0.06 -0.08 0.45 -0.51 4.01 3.92 1fa0A1 ILE 399 H -0.03 0.64 -0.14 -0.55 8.25 8.17 1fa0A1 ILE 399 HA -0.25 0.00 0.86 -0.75 4.18 4.04 1fa0A1 ILE 399 HB -0.09 0.23 0.07 -0.04 1.89 2.06 1fa0A1 ILE 399 HG12 -0.07 -0.16 -0.29 -0.04 1.49 0.93 1fa0A1 ILE 399 HG13 -0.10 0.14 -0.06 -0.04 1.21 1.15 1fa0A1 ILE 399 HG23 -0.21 -0.03 -0.29 -0.04 0.93 0.36 1fa0A1 ILE 399 HD13 -0.48 -0.02 -0.09 -0.04 0.88 0.25 1fa0A1 LYS 400 H -0.08 0.49 0.35 -0.55 8.42 8.63 1fa0A1 LYS 400 HA -0.01 0.09 0.48 -0.75 4.32 4.12 1fa0A1 LYS 400 HB2 0.01 0.05 -0.06 -0.04 1.87 1.83 1fa0A1 LYS 400 HB3 0.02 0.00 -0.03 -0.04 1.79 1.74 1fa0A1 LYS 400 HG2 0.03 0.05 -0.01 -0.04 1.46 1.48 1fa0A1 LYS 400 HG3 0.04 -0.14 -0.16 -0.04 1.46 1.15 1fa0A1 LYS 400 HD2 0.07 0.03 -0.17 -0.04 1.69 1.58 1fa0A1 LYS 400 HD3 0.05 0.05 -0.05 -0.04 1.68 1.69 1fa0A1 LYS 400 HE2 0.06 -0.27 0.05 -0.04 2.99 2.79 1fa0A1 LYS 400 HE3 0.06 0.04 0.00 -0.04 2.99 3.05 1fa0A1 ILE 401 H -0.13 0.20 0.02 -0.55 8.25 7.79 1fa0A1 ILE 401 HA -0.06 0.14 0.44 -0.75 4.18 3.94 1fa0A1 ILE 401 HB 0.00 0.17 -0.34 -0.04 1.89 1.68 1fa0A1 ILE 401 HG12 -0.03 -0.07 -0.20 -0.04 1.49 1.14 1fa0A1 ILE 401 HG13 -0.03 0.01 0.13 -0.04 1.21 1.28 1fa0A1 ILE 401 HG23 -0.05 -0.03 -0.25 -0.04 0.93 0.57 1fa0A1 ILE 401 HD13 0.03 0.03 -0.04 -0.04 0.88 0.86 1fa0A1 ALA 402 H -0.07 0.20 0.02 -0.55 8.40 8.01 1fa0A1 ALA 402 HA -0.11 0.28 0.83 -0.75 4.34 4.58 1fa0A1 ALA 402 HB3 -0.07 0.00 0.05 -0.04 1.41 1.35 1fa0A1 HIS 403 H -0.06 0.60 0.05 -0.55 8.41 8.45 1fa0A1 HIS 403 HA 0.07 0.19 0.68 -0.75 4.63 4.82 1fa0A1 HIS 403 HB2 -0.01 -0.02 -0.04 -0.04 3.26 3.15 1fa0A1 HIS 403 HB3 -0.07 -0.11 0.15 -0.04 3.20 3.13 1fa0A1 HIS 403 HD2 0.25 0.22 -0.54 -0.04 6.97 6.85 1fa0A1 HIS 403 HE1 0.25 0.02 -0.03 -0.04 7.75 7.95 1fa0A1 PRO 404 HA 0.09 0.09 0.80 -0.51 4.44 4.91 1fa0A1 PRO 404 HB2 0.03 0.11 0.06 -0.04 2.28 2.44 1fa0A1 PRO 404 HB3 0.07 -0.06 0.08 -0.04 2.02 2.06 1fa0A1 PRO 404 HG2 0.18 0.06 0.20 -0.04 2.03 2.42 1fa0A1 PRO 404 HG3 0.02 0.08 0.17 -0.04 2.03 2.25 1fa0A1 PRO 404 HD2 0.10 0.01 0.31 -0.04 3.68 4.05 1fa0A1 PRO 404 HD3 0.04 0.29 0.28 -0.04 3.65 4.22 1fa0A1 PHE 405 H -0.09 0.44 0.34 -0.55 8.34 8.48 1fa0A1 PHE 405 HA -0.91 0.09 0.48 -0.75 4.62 3.53 1fa0A1 PHE 405 HB2 -1.47 -0.01 0.10 -0.04 3.15 1.73 1fa0A1 PHE 405 HB3 -0.33 -0.08 0.10 -0.04 3.06 2.71 1fa0A1 PHE 405 HD2 -0.62 0.07 0.03 -0.04 7.28 6.72 1fa0A1 PHE 405 HE2 -0.15 0.10 0.06 -0.04 7.38 7.36 1fa0A1 PHE 405 HZ -0.01 0.07 0.04 -0.04 7.32 7.37 1fa0A1 THR 406 H -1.77 0.10 0.15 -0.55 8.28 6.21 1fa0A1 THR 406 HA -1.27 0.32 1.04 -0.75 4.39 3.72 1fa0A1 THR 406 HB -0.14 -0.06 0.08 -0.04 4.32 4.15 1fa0A1 THR 406 HG23 -0.23 0.01 -0.18 -0.04 1.22 0.78 1fa0A1 LYS 407 H -0.99 0.09 -0.10 -0.55 8.42 6.87 1fa0A1 LYS 407 HA -0.15 0.21 0.94 -0.75 4.32 4.56 1fa0A1 LYS 407 HB2 -0.27 0.03 -0.05 -0.04 1.87 1.55 1fa0A1 LYS 407 HB3 -0.32 -0.07 0.11 -0.04 1.79 1.47 1fa0A1 LYS 407 HG2 -0.20 0.17 -0.11 -0.04 1.46 1.28 1fa0A1 LYS 407 HG3 -0.16 -0.05 0.01 -0.04 1.46 1.22 1fa0A1 LYS 407 HD2 -0.63 -0.04 -0.10 -0.04 1.69 0.88 1fa0A1 LYS 407 HD3 -0.42 -0.01 -0.04 -0.04 1.68 1.17 1fa0A1 LYS 407 HE2 -0.08 0.00 0.01 -0.04 2.99 2.87 1fa0A1 LYS 407 HE3 0.07 -0.05 0.03 -0.04 2.99 3.01 1fa0A1 PRO 408 HA 0.14 0.26 0.54 -0.51 4.44 4.87 1fa0A1 PRO 408 HB2 0.06 -0.06 -0.11 -0.04 2.28 2.12 1fa0A1 PRO 408 HB3 0.09 0.01 -0.06 -0.04 2.02 2.01 1fa0A1 PRO 408 HG2 -0.00 -0.01 -0.02 -0.04 2.03 1.96 1fa0A1 PRO 408 HG3 0.04 0.02 -0.02 -0.04 2.03 2.03 1fa0A1 PRO 408 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1fa0A1 PRO 408 HD3 0.15 0.15 0.01 -0.04 3.65 3.92 1fa0A1 PHE 409 H 0.33 0.67 0.40 -0.55 8.34 9.20 1fa0A1 PHE 409 HA 0.06 0.16 0.93 -0.75 4.62 5.01 1fa0A1 PHE 409 HB2 0.07 -0.07 0.22 -0.04 3.15 3.32 1fa0A1 PHE 409 HB3 0.02 0.02 0.00 -0.04 3.06 3.06 1fa0A1 PHE 409 HD2 0.11 0.04 -0.00 -0.04 7.28 7.39 1fa0A1 PHE 409 HE2 0.10 -0.00 -0.01 -0.04 7.38 7.42 1fa0A1 PHE 409 HZ -0.27 0.03 0.03 -0.04 7.32 7.07 1fa0A1 GLU 410 H 0.05 0.20 0.15 -0.55 8.60 8.45 1fa0A1 GLU 410 HA 0.13 0.19 0.78 -0.75 4.29 4.65 1fa0A1 GLU 410 HB2 0.06 -0.00 0.08 -0.04 2.09 2.18 1fa0A1 GLU 410 HB3 0.13 -0.03 -0.01 -0.04 1.99 2.03 1fa0A1 GLU 410 HG2 0.03 0.09 -0.05 -0.04 2.34 2.37 1fa0A1 GLU 410 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.32 1fa0A1 SER 411 H 0.09 0.41 0.32 -0.55 8.46 8.73 1fa0A1 SER 411 HA -0.05 0.00 0.46 -0.75 4.49 4.16 1fa0A1 SER 411 HB2 -0.17 -0.02 0.09 -0.04 3.95 3.82 1fa0A1 SER 411 HB3 0.00 0.16 -0.14 -0.04 3.93 3.91 1fa0A1 SER 412 H -0.22 0.22 0.21 -0.55 8.46 8.13 1fa0A1 SER 412 HA -0.15 0.35 1.09 -0.75 4.49 5.03 1fa0A1 SER 412 HB2 -0.74 0.06 0.00 -0.04 3.95 3.23 1fa0A1 SER 412 HB3 -0.41 -0.09 -0.09 -0.04 3.93 3.30 1fa0A1 TYR 413 H 0.01 0.54 0.35 -0.55 8.29 8.64 1fa0A1 TYR 413 HA -0.05 0.17 0.93 -0.75 4.56 4.86 1fa0A1 TYR 413 HB2 -0.00 0.01 -0.08 -0.04 3.06 2.94 1fa0A1 TYR 413 HB3 -0.01 0.00 -0.22 -0.04 2.98 2.72 1fa0A1 TYR 413 HD2 0.01 -0.01 -0.45 -0.04 7.15 6.66 1fa0A1 TYR 413 HE2 0.03 0.00 -0.10 -0.04 6.85 6.74 1fa0A1 CYS 414 H 0.10 0.39 0.21 -0.55 8.50 8.65 1fa0A1 CYS 414 HA 0.00 0.19 0.54 -0.75 4.58 4.56 1fa0A1 CYS 414 HB2 0.04 -0.13 0.31 -0.04 2.97 3.15 1fa0A1 CYS 414 HB3 0.02 0.00 0.10 -0.04 2.97 3.05 1fa0A1 CYS 415 H 0.02 0.62 0.28 -0.55 8.50 8.87 1fa0A1 CYS 415 HA 0.04 0.14 0.80 -0.75 4.58 4.80 1fa0A1 CYS 415 HB2 0.09 -0.02 -0.16 -0.04 2.97 2.84 1fa0A1 CYS 415 HB3 0.04 0.03 -0.09 -0.04 2.97 2.91 1fa0A1 PRO 416 HA 0.01 0.12 0.55 -0.51 4.44 4.60 1fa0A1 PRO 416 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.21 1fa0A1 PRO 416 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1fa0A1 PRO 416 HG2 0.01 -0.14 0.11 -0.04 2.03 1.97 1fa0A1 PRO 416 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1fa0A1 PRO 416 HD2 0.02 0.26 0.17 -0.04 3.68 4.09 1fa0A1 PRO 416 HD3 0.02 0.10 -0.26 -0.04 3.65 3.46 1fa0A1 THR 417 H 0.01 0.08 -0.05 -0.55 8.28 7.78 1fa0A1 THR 417 HA 0.01 0.25 0.78 -0.75 4.39 4.67 1fa0A1 GLU 418 H 0.01 0.12 0.19 -0.55 8.60 8.38 1fa0A1 GLU 418 HA 0.04 0.26 0.69 -0.75 4.29 4.53 1fa0A1 GLU 418 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1fa0A1 GLU 418 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1fa0A1 GLU 418 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 1fa0A1 GLU 418 HG3 0.04 0.02 0.10 -0.04 2.34 2.46 1fa0A1 ASP 419 H 0.01 0.05 0.08 -0.55 8.40 7.99 1fa0A1 ASP 419 HA 0.01 0.16 0.35 -0.75 4.63 4.40 1fa0A1 ASP 420 H 0.03 -0.06 -0.89 -0.55 8.40 6.93 1fa0A1 ASP 420 HA -0.02 0.15 0.37 -0.75 4.63 4.38 1fa0A1 ASP 420 HB2 0.03 0.18 -0.17 -0.04 2.71 2.71 1fa0A1 ASP 420 HB3 0.01 0.13 -0.03 -0.04 2.70 2.76 1fa0A1 TYR 421 H 0.13 0.22 -0.40 -0.55 8.29 7.68 1fa0A1 TYR 421 HA -0.04 0.08 0.52 -0.75 4.56 4.37 1fa0A1 TYR 421 HB2 -0.02 0.09 0.10 -0.04 3.06 3.19 1fa0A1 TYR 421 HB3 -0.03 0.06 0.19 -0.04 2.98 3.16 1fa0A1 TYR 421 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.06 1fa0A1 TYR 421 HE2 0.05 0.03 -0.30 -0.04 6.85 6.59 1fa0A1 GLU 422 H 0.05 0.43 -0.02 -0.55 8.60 8.52 1fa0A1 GLU 422 HA -0.30 0.08 0.33 -0.75 4.29 3.65 1fa0A1 GLU 422 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1fa0A1 GLU 422 HB3 -0.06 -0.00 0.19 -0.04 1.99 2.07 1fa0A1 GLU 422 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1fa0A1 GLU 422 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1fa0A1 MET 423 H -0.22 0.79 -0.81 -0.55 8.47 7.68 1fa0A1 MET 423 HA -0.10 0.09 0.44 -0.75 4.52 4.19 1fa0A1 MET 423 HB2 -0.06 0.26 -0.25 -0.04 2.15 2.05 1fa0A1 MET 423 HB3 -0.07 0.06 -0.23 -0.04 2.03 1.75 1fa0A1 MET 423 HG2 -0.08 -0.04 -0.37 -0.04 2.63 2.10 1fa0A1 MET 423 HG3 -0.06 -0.05 -0.03 -0.04 2.56 2.38 1fa0A1 MET 423 HE3 -0.03 -0.02 -0.08 -0.04 2.10 1.94 1fa0A1 ILE 424 H -0.15 0.48 0.06 -0.55 8.25 8.10 1fa0A1 ILE 424 HA -0.15 0.04 0.24 -0.75 4.18 3.55 1fa0A1 ILE 424 HB -0.14 0.13 0.14 -0.04 1.89 1.98 1fa0A1 ILE 424 HG12 -0.30 -0.01 0.01 -0.04 1.49 1.15 1fa0A1 ILE 424 HG13 -0.07 -0.03 0.11 -0.04 1.21 1.18 1fa0A1 ILE 424 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.81 1fa0A1 ILE 424 HD13 -0.61 -0.01 0.37 -0.04 0.88 0.59 1fa0A1 GLN 425 H -0.29 0.07 -0.68 -0.55 8.47 7.04 1fa0A1 GLN 425 HA -0.19 0.18 0.69 -0.75 4.36 4.28 1fa0A1 GLN 425 HB2 -1.20 -0.01 0.02 -0.04 2.15 0.91 1fa0A1 GLN 425 HB3 -1.26 0.01 -0.13 -0.04 2.02 0.60 1fa0A1 GLN 425 HG2 -0.54 0.08 -0.01 -0.04 2.40 1.89 1fa0A1 GLN 425 HG3 -0.40 0.01 -0.13 -0.04 2.39 1.83 1fa0A1 GLN 425 HE21 -0.94 0.03 -0.23 -0.04 6.97 5.79 1fa0A1 GLN 425 HE22 -1.67 0.07 -0.27 -0.04 7.69 5.79 1fa0A1 ASP 426 H -0.09 0.10 -0.40 -0.55 8.40 7.46 1fa0A1 ASP 426 HA -0.05 0.17 0.78 -0.75 4.63 4.78 1fa0A1 ASP 426 HB2 -0.06 0.17 0.02 -0.04 2.71 2.80 1fa0A1 ASP 426 HB3 -0.04 -0.03 -0.03 -0.04 2.70 2.56 1fa0A1 LYS 427 H -0.03 0.04 -0.05 -0.55 8.42 7.82 1fa0A1 LYS 427 HA -0.01 0.05 0.13 -0.75 4.32 3.74 1fa0A1 LEU 440 HA -0.03 -0.02 0.10 -0.75 4.35 3.64 1fa0A1 LYS 441 H 0.10 0.28 0.19 -0.55 8.42 8.43 1fa0A1 LYS 441 HA 0.12 0.12 0.84 -0.75 4.32 4.64 1fa0A1 LEU 442 H 0.17 0.15 0.15 -0.55 8.37 8.30 1fa0A1 LEU 442 HA -0.38 0.11 0.48 -0.75 4.35 3.80 1fa0A1 VAL 443 H -0.19 0.41 0.43 -0.55 8.24 8.34 1fa0A1 VAL 443 HA -0.04 0.05 0.42 -0.75 4.13 3.80 1fa0A1 VAL 443 HB -0.11 -0.07 0.00 -0.04 2.12 1.89 1fa0A1 VAL 443 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.88 1fa0A1 VAL 443 HG23 -0.11 0.03 -0.15 -0.04 0.95 0.68 1fa0A1 THR 444 H -0.03 0.28 0.09 -0.55 8.28 8.08 1fa0A1 THR 444 HA -0.03 0.21 0.62 -0.75 4.39 4.43 1fa0A1 THR 444 HB -0.01 -0.23 0.03 -0.04 4.32 4.06 1fa0A1 THR 444 HG23 -0.01 -0.02 0.08 -0.04 1.22 1.23 1fa0A1 ASP 445 H -0.01 0.26 0.11 -0.55 8.40 8.21 1fa0A1 ASP 445 HA 0.00 0.09 0.37 -0.75 4.63 4.34 1fa0A1 ASP 445 HB2 -0.00 0.02 0.04 -0.04 2.71 2.73 1fa0A1 ASP 445 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 1fa0A1 GLU 446 H -0.01 -0.10 -0.83 -0.55 8.60 7.12 1fa0A1 GLU 446 HA -0.00 0.18 0.66 -0.75 4.29 4.37 1fa0A1 GLU 446 HB2 -0.00 0.04 0.01 -0.04 2.09 2.09 1fa0A1 GLU 446 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 1fa0A1 GLU 446 HG2 -0.01 -0.11 0.02 -0.04 2.34 2.20 1fa0A1 GLU 446 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1fa0A1 ASN 447 H -0.00 0.09 -0.04 -0.55 8.53 8.03 1fa0A1 ASN 447 HA 0.00 0.10 0.77 -0.75 4.76 4.88 1fa0A1 ASN 447 HB2 0.00 -0.02 0.17 -0.04 2.88 3.00 1fa0A1 ASN 447 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 1fa0A1 ASN 447 HD21 -0.02 0.20 0.11 -0.04 7.03 7.28 1fa0A1 ASN 447 HD22 -0.01 0.02 0.27 -0.04 7.74 7.98 1fa0A1 LYS 448 H 0.00 0.22 -0.36 -0.55 8.42 7.73 1fa0A1 LYS 448 HA 0.00 0.19 0.84 -0.75 4.32 4.60 1fa0A1 GLU 449 H 0.01 0.11 0.06 -0.55 8.60 8.24 1fa0A1 GLU 449 HA 0.01 0.27 0.77 -0.75 4.29 4.58 1fa0A1 GLU 450 H 0.00 0.05 -0.36 -0.55 8.60 7.75 1fa0A1 GLU 450 HA 0.00 0.12 0.57 -0.75 4.29 4.23 1fa0A1 GLU 450 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 1fa0A1 GLU 450 HB3 0.00 -0.00 0.01 -0.04 1.99 1.97 1fa0A1 GLU 450 HG2 0.00 0.06 0.03 -0.04 2.34 2.40 1fa0A1 GLU 450 HG3 0.00 -0.04 0.10 -0.04 2.34 2.36 1fa0A1 GLU 451 H 0.00 0.19 0.17 -0.55 8.60 8.41 1fa0A1 GLU 451 HA 0.01 0.12 0.28 -0.75 4.29 3.94 1fa0A1 GLU 451 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1fa0A1 GLU 451 HB3 0.00 -0.09 0.13 -0.04 1.99 1.99 1fa0A1 GLU 451 HG2 0.01 0.05 -0.33 -0.04 2.34 2.02 1fa0A1 GLU 451 HG3 0.00 0.02 -0.03 -0.04 2.34 2.30 1fa0A1 SER 452 H 0.00 0.04 -0.15 -0.55 8.46 7.80 1fa0A1 SER 452 HA 0.01 0.08 0.40 -0.75 4.49 4.22 1fa0A1 SER 452 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 1fa0A1 SER 452 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 1fa0A1 ILE 453 H 0.01 0.14 -0.17 -0.55 8.25 7.68 1fa0A1 ILE 453 HA 0.00 0.07 0.53 -0.75 4.18 4.04 1fa0A1 ILE 453 HB 0.00 0.00 -0.06 -0.04 1.89 1.79 1fa0A1 ILE 453 HG12 0.00 -0.07 0.04 -0.04 1.49 1.42 1fa0A1 ILE 453 HG13 0.00 -0.08 0.02 -0.04 1.21 1.11 1fa0A1 ILE 453 HG23 -0.00 0.08 0.08 -0.04 0.93 1.04 1fa0A1 ILE 453 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1fa0A1 LYS 454 H 0.01 0.39 -0.19 -0.55 8.42 8.07 1fa0A1 LYS 454 HA 0.02 0.09 0.25 -0.75 4.32 3.93 1fa0A1 LYS 454 HB2 0.01 -0.16 -0.25 -0.04 1.87 1.43 1fa0A1 LYS 454 HB3 0.01 -0.00 -0.30 -0.04 1.79 1.45 1fa0A1 LYS 454 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1fa0A1 LYS 454 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 1fa0A1 LYS 454 HD2 0.01 -0.11 0.06 -0.04 1.69 1.61 1fa0A1 LYS 454 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1fa0A1 LYS 454 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1fa0A1 LYS 454 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1fa0A1 ASP 455 H 0.01 0.07 -1.02 -0.55 8.40 6.91 1fa0A1 ASP 455 HA 0.01 0.05 0.69 -0.75 4.63 4.64 1fa0A1 ALA 456 H 0.01 0.22 0.08 -0.55 8.40 8.16 1fa0A1 ALA 456 HA 0.01 -0.05 0.37 -0.75 4.34 3.91 1fa0A1 ALA 456 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 1fa0A1 PRO 457 HA 0.02 0.04 0.57 -0.51 4.44 4.55 1fa0A1 PRO 457 HB2 -0.00 0.24 0.03 -0.04 2.28 2.50 1fa0A1 PRO 457 HB3 -0.00 -0.03 0.13 -0.04 2.02 2.08 1fa0A1 PRO 457 HG2 -0.00 0.05 0.13 -0.04 2.03 2.17 1fa0A1 PRO 457 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1fa0A1 PRO 457 HD2 0.01 0.01 0.12 -0.04 3.68 3.77 1fa0A1 PRO 457 HD3 0.01 0.06 0.17 -0.04 3.65 3.84 1fa0A1 LYS 458 H 0.04 0.12 0.25 -0.55 8.42 8.28 1fa0A1 LYS 458 HA -0.05 0.25 1.22 -0.75 4.32 4.98 1fa0A1 LYS 458 HB2 0.03 -0.03 0.06 -0.04 1.87 1.88 1fa0A1 LYS 458 HB3 -0.53 -0.08 0.01 -0.04 1.79 1.15 1fa0A1 LYS 458 HG2 -0.00 0.17 -0.12 -0.04 1.46 1.48 1fa0A1 LYS 458 HG3 -0.07 -0.10 -0.08 -0.04 1.46 1.17 1fa0A1 LYS 458 HD2 -0.16 -0.08 -0.28 -0.04 1.69 1.13 1fa0A1 LYS 458 HD3 -0.05 0.08 -0.33 -0.04 1.68 1.34 1fa0A1 LYS 458 HE2 -0.05 -0.12 -0.14 -0.04 2.99 2.64 1fa0A1 LYS 458 HE3 -0.04 -0.08 -0.14 -0.04 2.99 2.69 1fa0A1 ALA 459 H -0.11 0.43 0.33 -0.55 8.40 8.50 1fa0A1 ALA 459 HA 0.14 0.26 1.09 -0.75 4.34 5.08 1fa0A1 ALA 459 HB3 0.24 -0.01 0.06 -0.04 1.41 1.66 1fa0A1 TYR 460 H 0.38 0.87 0.44 -0.55 8.29 9.43 1fa0A1 TYR 460 HA -0.06 0.25 1.21 -0.75 4.56 5.21 1fa0A1 TYR 460 HB2 -0.62 -0.07 0.04 -0.04 3.06 2.37 1fa0A1 TYR 460 HB3 -0.98 -0.01 0.03 -0.04 2.98 1.98 1fa0A1 TYR 460 HD2 0.00 0.08 -0.13 -0.04 7.15 7.06 1fa0A1 TYR 460 HE2 0.05 0.10 -0.15 -0.04 6.85 6.80 1fa0A1 LEU 461 H -0.02 0.39 0.31 -0.55 8.37 8.50 1fa0A1 LEU 461 HA 0.10 0.47 0.88 -0.75 4.35 5.04 1fa0A1 LEU 461 HB2 -0.23 -0.02 -0.06 -0.04 1.64 1.29 1fa0A1 LEU 461 HB3 0.16 0.03 -0.11 -0.04 1.64 1.68 1fa0A1 LEU 461 HG 0.17 0.14 -0.01 -0.04 1.64 1.89 1fa0A1 LEU 461 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.85 1fa0A1 LEU 461 HD23 0.33 -0.02 -0.14 -0.04 0.89 1.02 1fa0A1 SER 462 H 0.13 0.53 0.37 -0.55 8.46 8.94 1fa0A1 SER 462 HA 0.13 0.23 0.82 -0.75 4.49 4.93 1fa0A1 SER 462 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 1fa0A1 SER 462 HB3 0.03 0.02 -0.07 -0.04 3.93 3.86 1fa0A1 THR 463 H 0.13 0.38 0.25 -0.55 8.28 8.50 1fa0A1 THR 463 HA -0.07 0.40 1.34 -0.75 4.39 5.31 1fa0A1 THR 463 HB 0.12 -0.06 0.11 -0.04 4.32 4.45 1fa0A1 THR 463 HG23 -0.29 0.00 -0.15 -0.04 1.22 0.74 1fa0A1 MET 464 H -0.14 0.88 0.45 -0.55 8.47 9.10 1fa0A1 MET 464 HA 0.17 0.14 0.91 -0.75 4.52 4.99 1fa0A1 MET 464 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.14 1fa0A1 MET 464 HB3 0.04 0.08 -0.00 -0.04 2.03 2.10 1fa0A1 MET 464 HG2 0.11 0.05 -0.12 -0.04 2.63 2.63 1fa0A1 MET 464 HG3 0.08 -0.08 -0.59 -0.04 2.56 1.93 1fa0A1 MET 464 HE3 -0.05 -0.01 -0.21 -0.04 2.10 1.79 1fa0A1 TYR 465 H 0.29 0.18 0.18 -0.55 8.29 8.39 1fa0A1 TYR 465 HA 0.15 0.50 1.25 -0.75 4.56 5.70 1fa0A1 TYR 465 HB2 0.32 -0.04 0.03 -0.04 3.06 3.33 1fa0A1 TYR 465 HB3 0.37 -0.01 -0.06 -0.04 2.98 3.24 1fa0A1 TYR 465 HD2 0.26 -0.01 -0.19 -0.04 7.15 7.17 1fa0A1 TYR 465 HE2 -0.26 0.02 -0.15 -0.04 6.85 6.42 1fa0A1 ILE 466 H 0.32 0.31 0.26 -0.55 8.25 8.59 1fa0A1 ILE 466 HA 0.21 0.23 0.81 -0.75 4.18 4.68 1fa0A1 ILE 466 HB 0.08 -0.11 0.08 -0.04 1.89 1.90 1fa0A1 ILE 466 HG12 0.03 0.09 -0.15 -0.04 1.49 1.41 1fa0A1 ILE 466 HG13 0.02 -0.04 -0.45 -0.04 1.21 0.71 1fa0A1 ILE 466 HG23 0.01 0.03 -0.36 -0.04 0.93 0.58 1fa0A1 ILE 466 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1fa0A1 GLY 467 H 0.33 0.93 0.26 -0.55 8.43 9.40 1fa0A1 GLY 467 HA2 -0.50 0.11 0.67 -0.51 4.01 3.79 1fa0A1 GLY 467 HA3 -0.78 0.05 0.37 -0.51 4.01 3.13 1fa0A1 LEU 468 H -0.47 0.46 0.29 -0.55 8.37 8.10 1fa0A1 LEU 468 HA -0.29 0.37 1.05 -0.75 4.35 4.72 1fa0A1 LEU 468 HB2 0.12 -0.06 -0.09 -0.04 1.64 1.56 1fa0A1 LEU 468 HB3 -0.28 -0.04 -0.09 -0.04 1.64 1.19 1fa0A1 LEU 468 HG -0.02 0.10 -0.49 -0.04 1.64 1.18 1fa0A1 LEU 468 HD13 0.34 -0.03 -0.22 -0.04 0.93 0.98 1fa0A1 LEU 468 HD23 -0.15 0.04 -0.06 -0.04 0.89 0.67 1fa0A1 ASP 469 H -0.27 0.46 0.19 -0.55 8.40 8.23 1fa0A1 ASP 469 HA 0.15 0.11 0.88 -0.75 4.63 5.03 1fa0A1 ASP 469 HB2 0.06 0.04 -0.14 -0.04 2.71 2.63 1fa0A1 ASP 469 HB3 -0.00 -0.10 0.10 -0.04 2.70 2.66 1fa0A1 PHE 470 H 0.46 0.16 0.11 -0.55 8.34 8.51 1fa0A1 PHE 470 HA 0.03 0.16 0.98 -0.75 4.62 5.03 1fa0A1 PHE 470 HB2 0.05 -0.02 0.07 -0.04 3.15 3.22 1fa0A1 PHE 470 HB3 0.01 0.08 0.10 -0.04 3.06 3.20 1fa0A1 PHE 470 HD2 0.05 -0.01 -0.01 -0.04 7.28 7.27 1fa0A1 PHE 470 HE2 0.01 0.06 -0.11 -0.04 7.38 7.30 1fa0A1 PHE 470 HZ 0.12 0.00 -0.11 -0.04 7.32 7.30 1fa0A1 ASN 471 H 0.10 0.60 0.17 -0.55 8.53 8.85 1fa0A1 ASN 471 HA 0.07 0.04 0.37 -0.75 4.76 4.49 1fa0A1 ASN 471 HB2 0.06 -0.00 0.20 -0.04 2.88 3.10 1fa0A1 ASN 471 HB3 0.06 -0.09 0.02 -0.04 2.79 2.74 1fa0A1 ASN 471 HD21 0.03 0.08 -0.03 -0.04 7.03 7.08 1fa0A1 ASN 471 HD22 0.04 -0.05 -0.04 -0.04 7.74 7.65 1fa0A1 ILE 472 H 0.08 0.18 0.16 -0.55 8.25 8.12 1fa0A1 ILE 472 HA 0.08 0.08 0.49 -0.75 4.18 4.07 1fa0A1 GLU 473 H 0.06 0.36 -0.63 -0.55 8.60 7.84 1fa0A1 GLU 473 HA 0.03 0.12 0.48 -0.75 4.29 4.17 1fa0A1 GLU 473 HB2 0.03 0.04 0.02 -0.04 2.09 2.14 1fa0A1 GLU 473 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 1fa0A1 GLU 473 HG2 0.05 0.22 0.13 -0.04 2.34 2.69 1fa0A1 GLU 473 HG3 0.03 -0.34 0.12 -0.04 2.34 2.11 1fa0A1 ASN 474 H 0.03 -0.05 0.09 -0.55 8.53 8.05 1fa0A1 ASN 474 HA 0.02 0.10 0.21 -0.75 4.76 4.33 1fa0A1 ASN 474 HB2 0.02 -0.06 -0.38 -0.04 2.88 2.42 1fa0A1 ASN 474 HB3 0.02 -0.06 0.19 -0.04 2.79 2.89 1fa0A1 ASN 474 HD21 0.02 -0.04 0.06 -0.04 7.03 7.03 1fa0A1 ASN 474 HD22 0.02 -0.09 0.03 -0.04 7.74 7.66 1fa0A1 LYS 475 H 0.02 0.04 0.13 -0.55 8.42 8.06 1fa0A1 LYS 475 HA 0.01 0.14 0.63 -0.75 4.32 4.35 1fa0A1 LYS 475 HB2 0.01 0.07 0.05 -0.04 1.87 1.96 1fa0A1 LYS 475 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 1fa0A1 LYS 475 HG2 0.02 -0.18 0.07 -0.04 1.46 1.32 1fa0A1 LYS 475 HG3 0.03 0.05 0.07 -0.04 1.46 1.56 1fa0A1 LYS 475 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1fa0A1 LYS 475 HD3 0.01 0.03 -0.04 -0.04 1.68 1.65 1fa0A1 LYS 475 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1fa0A1 LYS 475 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1fa0A1 LYS 476 H -0.00 0.12 0.17 -0.55 8.42 8.16 1fa0A1 LYS 476 HA -0.00 0.12 0.41 -0.75 4.32 4.09 1fa0A1 LYS 476 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.93 1fa0A1 LYS 476 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 1fa0A1 LYS 476 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 1fa0A1 LYS 476 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 1fa0A1 LYS 476 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 1fa0A1 LYS 476 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1fa0A1 LYS 476 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1fa0A1 LYS 476 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1fa0A1 GLU 477 H -0.02 0.10 -0.23 -0.55 8.60 7.91 1fa0A1 GLU 477 HA -0.05 0.12 0.49 -0.75 4.29 4.10 1fa0A1 GLU 477 HB2 -0.06 0.00 0.07 -0.04 2.09 2.05 1fa0A1 GLU 477 HB3 -0.04 0.14 -0.16 -0.04 1.99 1.89 1fa0A1 GLU 477 HG2 -0.02 -0.16 -0.11 -0.04 2.34 2.00 1fa0A1 GLU 477 HG3 -0.04 0.11 -0.17 -0.04 2.34 2.20 1fa0A1 LYS 478 H -0.14 0.12 0.09 -0.55 8.42 7.93 1fa0A1 LYS 478 HA -0.10 0.08 0.43 -0.75 4.32 3.97 1fa0A1 LYS 478 HB2 -0.39 -0.02 -0.00 -0.04 1.87 1.42 1fa0A1 LYS 478 HB3 -0.63 0.03 -0.02 -0.04 1.79 1.14 1fa0A1 LYS 478 HG2 -0.56 0.03 -0.00 -0.04 1.46 0.89 1fa0A1 LYS 478 HG3 -0.26 -0.02 0.02 -0.04 1.46 1.16 1fa0A1 LYS 478 HD2 -0.48 -0.01 -0.01 -0.04 1.69 1.15 1fa0A1 LYS 478 HD3 -1.25 -0.00 -0.04 -0.04 1.68 0.35 1fa0A1 LYS 478 HE2 -0.37 0.01 -0.03 -0.04 2.99 2.56 1fa0A1 LYS 478 HE3 -0.34 0.00 -0.03 -0.04 2.99 2.58 1fa0A1 VAL 479 H 0.07 0.14 0.12 -0.55 8.24 8.02 1fa0A1 VAL 479 HA -0.02 0.12 0.74 -0.75 4.13 4.22 1fa0A1 VAL 479 HB 0.03 0.08 0.01 -0.04 2.12 2.20 1fa0A1 VAL 479 HG13 0.03 0.01 0.05 -0.04 0.97 1.01 1fa0A1 VAL 479 HG23 0.13 -0.05 0.06 -0.04 0.95 1.05 1fa0A1 ASP 480 H -0.04 0.16 0.16 -0.55 8.40 8.13 1fa0A1 ASP 480 HA -0.11 0.02 0.33 -0.75 4.63 4.12 1fa0A1 ASP 480 HB2 -0.06 0.09 0.14 -0.04 2.71 2.83 1fa0A1 ASP 480 HB3 -0.02 0.01 0.14 -0.04 2.70 2.79 1fa0A1 ILE 481 H -0.07 0.15 0.09 -0.55 8.25 7.87 1fa0A1 ILE 481 HA 0.02 0.23 0.84 -0.75 4.18 4.51 1fa0A1 ILE 481 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 1fa0A1 ILE 481 HG12 -0.13 -0.03 0.03 -0.04 1.49 1.31 1fa0A1 ILE 481 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.06 1fa0A1 ILE 481 HG23 0.05 0.06 -0.08 -0.04 0.93 0.92 1fa0A1 ILE 481 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 1fa0A1 HIS 482 H 0.10 0.13 -0.28 -0.55 8.41 7.82 1fa0A1 HIS 482 HA 0.01 0.13 0.49 -0.75 4.63 4.51 1fa0A1 HIS 482 HB2 -0.02 -0.00 0.07 -0.04 3.26 3.27 1fa0A1 HIS 482 HB3 -0.00 -0.00 0.06 -0.04 3.20 3.22 1fa0A1 HIS 482 HD2 0.02 0.01 -0.12 -0.04 6.97 6.83 1fa0A1 HIS 482 HE1 0.04 0.05 0.02 -0.04 7.75 7.81 1fa0A1 ILE 483 H 0.08 0.12 -0.04 -0.55 8.25 7.86 1fa0A1 ILE 483 HA -0.01 0.05 0.35 -0.75 4.18 3.82 1fa0A1 ILE 483 HB 0.03 0.04 0.10 -0.04 1.89 2.02 1fa0A1 ILE 483 HG12 0.06 0.01 0.03 -0.04 1.49 1.55 1fa0A1 ILE 483 HG13 0.08 -0.06 0.06 -0.04 1.21 1.24 1fa0A1 ILE 483 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 1fa0A1 ILE 483 HD13 0.04 0.02 0.01 -0.04 0.88 0.90 1fa0A1 PRO 484 HA 0.03 0.05 0.36 -0.51 4.44 4.37 1fa0A1 PRO 484 HB2 0.01 0.07 -0.04 -0.04 2.28 2.27 1fa0A1 PRO 484 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 1fa0A1 PRO 484 HG2 0.01 0.10 -0.04 -0.04 2.03 2.05 1fa0A1 PRO 484 HG3 0.01 0.07 -0.03 -0.04 2.03 2.05 1fa0A1 PRO 484 HD2 0.02 0.02 -0.30 -0.04 3.68 3.38 1fa0A1 PRO 484 HD3 0.02 0.06 0.05 -0.04 3.65 3.74 1fa0A1 CYS 485 H -0.01 0.31 -0.37 -0.55 8.50 7.88 1fa0A1 CYS 485 HA 0.07 0.03 0.36 -0.75 4.58 4.28 1fa0A1 CYS 485 HB2 -0.05 0.05 0.20 -0.04 2.97 3.13 1fa0A1 CYS 485 HB3 0.03 -0.02 -0.03 -0.04 2.97 2.90 1fa0A1 THR 486 H -0.19 0.65 0.07 -0.55 8.28 8.26 1fa0A1 THR 486 HA -0.02 0.01 0.38 -0.75 4.39 4.00 1fa0A1 THR 486 HB -0.38 -0.02 0.12 -0.04 4.32 4.00 1fa0A1 THR 486 HG23 -0.11 0.08 0.11 -0.04 1.22 1.25 1fa0A1 GLU 487 H 0.00 0.64 -0.22 -0.55 8.60 8.48 1fa0A1 GLU 487 HA 0.03 -0.05 0.38 -0.75 4.29 3.91 1fa0A1 GLU 487 HB2 0.05 0.18 0.16 -0.04 2.09 2.43 1fa0A1 GLU 487 HB3 0.06 -0.01 -0.02 -0.04 1.99 1.99 1fa0A1 GLU 487 HG2 0.04 -0.04 0.01 -0.04 2.34 2.30 1fa0A1 GLU 487 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 1fa0A1 PHE 488 H 0.19 0.70 0.01 -0.55 8.34 8.68 1fa0A1 PHE 488 HA 0.01 -0.05 0.26 -0.75 4.62 4.08 1fa0A1 PHE 488 HB2 -0.00 -0.04 0.09 -0.04 3.15 3.15 1fa0A1 PHE 488 HB3 -0.00 0.16 0.12 -0.04 3.06 3.30 1fa0A1 PHE 488 HD2 -0.01 0.01 -0.17 -0.04 7.28 7.07 1fa0A1 PHE 488 HE2 -0.07 -0.05 -0.38 -0.04 7.38 6.84 1fa0A1 PHE 488 HZ -0.12 0.06 -0.11 -0.04 7.32 7.11 1fa0A1 VAL 489 H 0.12 0.42 -0.58 -0.55 8.24 7.65 1fa0A1 VAL 489 HA -0.06 -0.02 0.36 -0.75 4.13 3.65 1fa0A1 VAL 489 HB 0.07 0.25 0.26 -0.04 2.12 2.66 1fa0A1 VAL 489 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.91 1fa0A1 VAL 489 HG23 0.14 0.05 -0.04 -0.04 0.95 1.06 1fa0A1 ASN 490 H 0.03 0.59 0.16 -0.55 8.53 8.77 1fa0A1 ASN 490 HA 0.06 -0.05 0.38 -0.75 4.76 4.40 1fa0A1 ASN 490 HB2 0.03 0.07 0.25 -0.04 2.88 3.19 1fa0A1 ASN 490 HB3 0.04 -0.07 0.04 -0.04 2.79 2.76 1fa0A1 ASN 490 HD21 0.04 -0.06 -0.07 -0.04 7.03 6.90 1fa0A1 ASN 490 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.68 1fa0A1 LEU 491 H -0.00 0.49 -0.05 -0.55 8.37 8.26 1fa0A1 LEU 491 HA 0.06 0.03 0.35 -0.75 4.35 4.03 1fa0A1 LEU 491 HB2 0.02 -0.07 0.02 -0.04 1.64 1.58 1fa0A1 LEU 491 HB3 -0.07 0.07 -0.03 -0.04 1.64 1.58 1fa0A1 LEU 491 HG -0.01 0.04 -0.25 -0.04 1.64 1.38 1fa0A1 LEU 491 HD13 0.11 0.02 0.06 -0.04 0.93 1.08 1fa0A1 LEU 491 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1fa0A1 CYS 492 H -0.17 0.41 -0.53 -0.55 8.50 7.67 1fa0A1 CYS 492 HA -0.11 -0.00 0.32 -0.75 4.58 4.03 1fa0A1 CYS 492 HB2 -0.24 0.26 0.17 -0.04 2.97 3.12 1fa0A1 CYS 492 HB3 -0.17 -0.15 -0.04 -0.04 2.97 2.57 1fa0A1 ARG 493 H 0.11 0.48 -0.14 -0.55 8.46 8.36 1fa0A1 ARG 493 HA 0.19 -0.00 0.56 -0.75 4.34 4.33 1fa0A1 ARG 493 HB2 0.12 0.09 0.13 -0.04 1.90 2.20 1fa0A1 ARG 493 HB3 0.11 -0.09 -0.07 -0.04 1.80 1.70 1fa0A1 ARG 493 HG2 0.16 -0.01 -0.14 -0.04 1.67 1.63 1fa0A1 ARG 493 HG3 0.21 0.04 -0.09 -0.04 1.67 1.79 1fa0A1 ARG 493 HD2 0.21 -0.01 -0.05 -0.04 3.22 3.32 1fa0A1 ARG 493 HD3 0.12 -0.09 -0.03 -0.04 3.22 3.19 1fa0A1 SER 494 H 0.12 0.92 0.08 -0.55 8.46 9.04 1fa0A1 SER 494 HA 0.09 -0.03 0.48 -0.75 4.49 4.28 1fa0A1 PHE 495 H 0.22 0.17 0.25 -0.55 8.34 8.44 1fa0A1 PHE 495 HA 0.06 0.09 0.58 -0.75 4.62 4.59 1fa0A1 PHE 495 HB2 0.16 0.26 -0.38 -0.04 3.15 3.15 1fa0A1 PHE 495 HB3 0.40 -0.05 -0.11 -0.04 3.06 3.26 1fa0A1 PHE 495 HD2 0.18 0.04 -0.05 -0.04 7.28 7.41 1fa0A1 PHE 495 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.35 1fa0A1 PHE 495 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.26 1fa0A1 ASN 496 H 0.19 0.40 0.33 -0.55 8.53 8.91 1fa0A1 ASN 496 HA -0.12 0.17 0.66 -0.75 4.76 4.71 1fa0A1 ASN 496 HB2 -0.28 0.19 -0.12 -0.04 2.88 2.63 1fa0A1 ASN 496 HB3 -0.91 -0.12 0.04 -0.04 2.79 1.76 1fa0A1 ASN 496 HD21 -0.16 0.00 0.08 -0.04 7.03 6.91 1fa0A1 ASN 496 HD22 -0.17 0.15 0.09 -0.04 7.74 7.77 1fa0A1 GLU 497 H -0.11 0.17 0.17 -0.55 8.60 8.28 1fa0A1 GLU 497 HA -0.03 0.19 0.54 -0.75 4.29 4.23 1fa0A1 GLU 497 HB2 -0.06 -0.04 0.10 -0.04 2.09 2.05 1fa0A1 GLU 497 HB3 -0.04 0.07 0.05 -0.04 1.99 2.04 1fa0A1 GLU 497 HG2 -0.06 -0.02 0.08 -0.04 2.34 2.30 1fa0A1 GLU 497 HG3 -0.04 0.04 0.03 -0.04 2.34 2.33 1fa0A1 ASP 498 H -0.15 0.02 -0.03 -0.55 8.40 7.69 1fa0A1 ASP 498 HA 0.02 0.11 0.37 -0.75 4.63 4.38 1fa0A1 TYR 499 H -0.28 0.01 -0.27 -0.55 8.29 7.19 1fa0A1 TYR 499 HA -0.49 -0.03 0.40 -0.75 4.56 3.68 1fa0A1 TYR 499 HB2 -0.07 0.14 0.21 -0.04 3.06 3.30 1fa0A1 TYR 499 HB3 -0.46 0.12 0.10 -0.04 2.98 2.70 1fa0A1 TYR 499 HD2 -0.31 0.02 -0.04 -0.04 7.15 6.78 1fa0A1 TYR 499 HE2 -0.02 0.00 -0.06 -0.04 6.85 6.73 1fa0A1 GLY 500 H 0.05 0.31 -0.23 -0.55 8.43 8.01 1fa0A1 GLY 500 HA2 0.05 0.04 0.47 -0.51 4.01 4.06 1fa0A1 GLY 500 HA3 0.02 0.01 0.35 -0.51 4.01 3.87 1fa0A1 ASP 501 H 0.07 0.53 -0.36 -0.55 8.40 8.09 1fa0A1 ASP 501 HA -0.02 0.19 0.91 -0.75 4.63 4.96 1fa0A1 ASP 501 HB2 0.03 0.20 0.14 -0.04 2.71 3.03 1fa0A1 ASP 501 HB3 0.06 -0.10 0.33 -0.04 2.70 2.95 1fa0A1 HIS 502 H 0.15 0.07 0.26 -0.55 8.41 8.34 1fa0A1 HIS 502 HA 0.08 0.26 0.42 -0.75 4.63 4.63 1fa0A1 HIS 502 HB2 0.03 0.40 0.72 -0.04 3.26 4.36 1fa0A1 HIS 502 HB3 0.04 -0.06 0.10 -0.04 3.20 3.24 1fa0A1 HIS 502 HD2 0.05 -0.01 -0.17 -0.04 6.97 6.80 1fa0A1 HIS 502 HE1 0.04 -0.04 -0.01 -0.04 7.75 7.71 1fa0A1 LYS 503 H 0.06 0.05 -0.15 -0.55 8.42 7.83 1fa0A1 LYS 503 HA 0.07 0.16 0.59 -0.75 4.32 4.39 1fa0A1 VAL 504 H -0.14 -0.13 0.09 -0.55 8.24 7.51 1fa0A1 VAL 504 HA -0.43 0.34 1.00 -0.75 4.13 4.29 1fa0A1 VAL 504 HB -1.01 -0.02 0.10 -0.04 2.12 1.15 1fa0A1 VAL 504 HG13 -0.75 0.13 -0.12 -0.04 0.97 0.19 1fa0A1 VAL 504 HG23 -0.26 0.01 -0.00 -0.04 0.95 0.66 1fa0A1 PHE 505 H -0.15 -0.09 0.17 -0.55 8.34 7.72 1fa0A1 PHE 505 HA 0.11 0.37 1.03 -0.75 4.62 5.37 1fa0A1 PHE 505 HB2 -0.53 0.08 0.21 -0.04 3.15 2.87 1fa0A1 PHE 505 HB3 -1.55 0.09 0.10 -0.04 3.06 1.66 1fa0A1 PHE 505 HD2 -0.05 0.24 -0.02 -0.04 7.28 7.41 1fa0A1 PHE 505 HE2 0.10 -0.07 -0.22 -0.04 7.38 7.14 1fa0A1 PHE 505 HZ 0.10 -0.08 -0.05 -0.04 7.32 7.25 1fa0A1 ASN 506 H 0.71 0.50 0.28 -0.55 8.53 9.47 1fa0A1 ASN 506 HA 0.27 0.13 0.72 -0.75 4.76 5.13 1fa0A1 ASN 506 HB2 0.29 -0.06 -0.12 -0.04 2.88 2.95 1fa0A1 ASN 506 HB3 0.17 0.04 -0.08 -0.04 2.79 2.88 1fa0A1 ASN 506 HD21 -0.22 0.04 0.04 -0.04 7.03 6.85 1fa0A1 ASN 506 HD22 -0.16 -0.04 0.08 -0.04 7.74 7.59 1fa0A1 LEU 507 H 0.30 0.26 0.17 -0.55 8.37 8.56 1fa0A1 LEU 507 HA 0.29 0.34 1.10 -0.75 4.35 5.33 1fa0A1 LEU 507 HB2 0.54 -0.02 -0.12 -0.04 1.64 2.00 1fa0A1 LEU 507 HB3 0.30 -0.02 0.08 -0.04 1.64 1.96 1fa0A1 LEU 507 HG 0.17 -0.01 -0.26 -0.04 1.64 1.49 1fa0A1 LEU 507 HD13 -0.07 0.04 -0.10 -0.04 0.93 0.76 1fa0A1 LEU 507 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1fa0A1 ALA 508 H 0.17 0.62 0.34 -0.55 8.40 8.98 1fa0A1 ALA 508 HA 0.15 0.15 0.91 -0.75 4.34 4.79 1fa0A1 ALA 508 HB3 0.21 0.01 -0.06 -0.04 1.41 1.53 1fa0A1 LEU 509 H 0.12 0.21 0.13 -0.55 8.37 8.28 1fa0A1 LEU 509 HA 0.07 0.47 1.12 -0.75 4.35 5.26 1fa0A1 LEU 509 HB2 0.10 -0.06 0.09 -0.04 1.64 1.73 1fa0A1 LEU 509 HB3 0.09 -0.02 -0.09 -0.04 1.64 1.58 1fa0A1 LEU 509 HG 0.07 0.04 -0.13 -0.04 1.64 1.58 1fa0A1 LEU 509 HD13 0.23 -0.03 -0.48 -0.04 0.93 0.60 1fa0A1 LEU 509 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 1fa0A1 ARG 510 H 0.08 0.58 0.25 -0.55 8.46 8.81 1fa0A1 ARG 510 HA 0.15 0.15 1.09 -0.75 4.34 4.97 1fa0A1 ARG 510 HB2 0.12 0.09 -0.05 -0.04 1.90 2.02 1fa0A1 ARG 510 HB3 0.10 0.02 -0.08 -0.04 1.80 1.80 1fa0A1 ARG 510 HG2 0.06 0.01 -0.06 -0.04 1.67 1.64 1fa0A1 ARG 510 HG3 0.08 -0.07 0.03 -0.04 1.67 1.67 1fa0A1 ARG 510 HD2 0.07 0.04 -0.10 -0.04 3.22 3.19 1fa0A1 ARG 510 HD3 0.06 -0.02 -0.12 -0.04 3.22 3.10 1fa0A1 PHE 511 H 0.29 0.13 0.16 -0.55 8.34 8.37 1fa0A1 PHE 511 HA 0.14 0.16 0.68 -0.75 4.62 4.84 1fa0A1 PHE 511 HB2 0.08 -0.03 0.11 -0.04 3.15 3.27 1fa0A1 PHE 511 HB3 0.08 -0.01 0.12 -0.04 3.06 3.21 1fa0A1 PHE 511 HD2 0.09 0.00 -0.07 -0.04 7.28 7.26 1fa0A1 PHE 511 HE2 -0.06 -0.00 -0.11 -0.04 7.38 7.17 1fa0A1 PHE 511 HZ -0.60 -0.02 -0.09 -0.04 7.32 6.56 1fa0A1 VAL 512 H -0.21 0.60 0.36 -0.55 8.24 8.44 1fa0A1 VAL 512 HA 0.04 0.16 0.99 -0.75 4.13 4.56 1fa0A1 VAL 512 HB 0.12 -0.05 -0.07 -0.04 2.12 2.08 1fa0A1 VAL 512 HG13 0.04 0.05 -0.31 -0.04 0.97 0.71 1fa0A1 VAL 512 HG23 0.10 0.05 -0.35 -0.04 0.95 0.72 1fa0A1 LYS 513 H 0.05 0.15 0.13 -0.55 8.42 8.19 1fa0A1 LYS 513 HA -0.12 0.22 0.73 -0.75 4.32 4.40 1fa0A1 LYS 513 HB2 0.06 -0.10 0.12 -0.04 1.87 1.91 1fa0A1 LYS 513 HB3 -0.07 0.05 0.15 -0.04 1.79 1.88 1fa0A1 LYS 513 HG2 0.27 0.04 0.04 -0.04 1.46 1.77 1fa0A1 LYS 513 HG3 0.14 -0.02 0.07 -0.04 1.46 1.61 1fa0A1 LYS 513 HD2 0.14 0.01 0.02 -0.04 1.69 1.82 1fa0A1 LYS 513 HD3 0.08 0.00 0.04 -0.04 1.68 1.76 1fa0A1 LYS 513 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1fa0A1 LYS 513 HE3 0.10 0.02 0.04 -0.04 2.99 3.11 1fa0A1 GLY 514 H -0.19 0.70 0.09 -0.55 8.43 8.49 1fa0A1 GLY 514 HA2 0.17 0.06 0.21 -0.51 4.01 3.93 1fa0A1 GLY 514 HA3 0.04 0.18 0.29 -0.51 4.01 4.01 1fa0A1 TYR 515 H 0.08 0.01 -0.33 -0.55 8.29 7.50 1fa0A1 TYR 515 HA -0.05 0.11 0.40 -0.75 4.56 4.27 1fa0A1 TYR 515 HB2 -0.06 -0.03 0.08 -0.04 3.06 3.01 1fa0A1 TYR 515 HB3 -0.04 -0.03 -0.03 -0.04 2.98 2.85 1fa0A1 TYR 515 HD2 -0.04 0.00 -0.08 -0.04 7.15 6.99 1fa0A1 TYR 515 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 1fa0A1 ASP 516 H 0.07 0.28 -0.25 -0.55 8.40 7.95 1fa0A1 ASP 516 HA -0.00 0.19 0.73 -0.75 4.63 4.80 1fa0A1 ASP 516 HB2 0.05 -0.05 0.08 -0.04 2.71 2.75 1fa0A1 ASP 516 HB3 0.04 -0.01 0.14 -0.04 2.70 2.84 1fa0A1 LEU 517 H -0.06 0.34 -0.50 -0.55 8.37 7.60 1fa0A1 LEU 517 HA -0.15 -0.01 0.26 -0.75 4.35 3.70 1fa0A1 LEU 517 HB2 -0.06 0.12 0.02 -0.04 1.64 1.68 1fa0A1 LEU 517 HB3 -0.50 -0.02 -0.09 -0.04 1.64 1.00 1fa0A1 LEU 517 HG -0.16 0.00 -0.10 -0.04 1.64 1.34 1fa0A1 LEU 517 HD13 -0.56 0.00 0.01 -0.04 0.93 0.34 1fa0A1 LEU 517 HD23 -0.57 -0.04 -0.11 -0.04 0.89 0.13 1fa0A1 PRO 518 HA -0.10 0.08 0.47 -0.51 4.44 4.38 1fa0A1 PRO 518 HB2 -0.32 -0.09 0.03 -0.04 2.28 1.85 1fa0A1 PRO 518 HB3 -0.12 0.02 0.06 -0.04 2.02 1.93 1fa0A1 PRO 518 HG2 -0.05 0.03 0.01 -0.04 2.03 1.97 1fa0A1 PRO 518 HG3 -0.06 0.10 0.03 -0.04 2.03 2.07 1fa0A1 PRO 518 HD2 -0.42 0.06 0.13 -0.04 3.68 3.40 1fa0A1 PRO 518 HD3 -0.12 0.18 0.14 -0.04 3.65 3.80 1fa0A1 ASP 519 H -0.07 0.17 0.15 -0.55 8.40 8.11 1fa0A1 ASP 519 HA 0.06 0.15 0.32 -0.75 4.63 4.41 1fa0A1 ASP 519 HB2 -0.04 -0.04 0.11 -0.04 2.71 2.70 1fa0A1 ASP 519 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 1fa0A1 GLU 520 H -0.14 0.07 -0.30 -0.55 8.60 7.68 1fa0A1 GLU 520 HA -0.08 0.06 0.34 -0.75 4.29 3.86 1fa0A1 GLU 520 HB2 -0.08 0.05 0.01 -0.04 2.09 2.03 1fa0A1 GLU 520 HB3 -0.07 -0.00 0.05 -0.04 1.99 1.93 1fa0A1 GLU 520 HG2 -0.15 -0.06 -0.05 -0.04 2.34 2.03 1fa0A1 GLU 520 HG3 -0.41 0.04 -0.17 -0.04 2.34 1.76 1fa0A1 VAL 521 H -0.56 0.49 -0.47 -0.55 8.24 7.15 1fa0A1 VAL 521 HA -1.07 0.07 0.40 -0.75 4.13 2.78 1fa0A1 VAL 521 HB -1.13 0.20 0.05 -0.04 2.12 1.20 1fa0A1 VAL 521 HG13 -2.31 -0.01 -0.20 -0.04 0.97 -1.59 1fa0A1 VAL 521 HG23 -2.17 -0.02 -0.02 -0.04 0.95 -1.31 1fa0A1 PHE 522 H -0.24 0.41 -0.30 -0.55 8.34 7.65 1fa0A1 PHE 522 HA -0.12 0.17 0.79 -0.75 4.62 4.70 1fa0A1 PHE 522 HB2 -0.14 0.06 -0.01 -0.04 3.15 3.02 1fa0A1 PHE 522 HB3 -0.04 -0.02 0.09 -0.04 3.06 3.05 1fa0A1 PHE 522 HD2 -0.39 0.01 -0.07 -0.04 7.28 6.79 1fa0A1 PHE 522 HE2 -0.89 0.06 -0.25 -0.04 7.38 6.26 1fa0A1 PHE 522 HZ -0.49 0.12 -0.05 -0.04 7.32 6.86 1fa0A1 ASP 523 H -0.04 0.23 -0.39 -0.55 8.40 7.65 1fa0A1 ASP 523 HA 0.05 0.04 0.19 -0.75 4.63 4.14 1fa0A1 ASP 523 HB2 0.02 0.30 0.11 -0.04 2.71 3.10 1fa0A1 ASP 523 HB3 0.04 -0.03 0.05 -0.04 2.70 2.73