============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TYR 5 0.840 10.215 132.127 102.656 -99.200 -91.000 PHE 11 1.000 11.123 126.370 101.118 -99.200 -91.000 TRP 17 1.040 6.997 118.835 101.595 -99.200 -91.000 TRP6 17 1.020 9.156 118.546 102.481 -99.200 -91.000 TRP 30 1.040 8.226 130.835 111.602 -99.200 -91.000 TRP6 30 1.020 9.338 130.902 113.667 -99.200 -91.000 PHE 39 1.000 25.144 128.369 106.091 -99.200 -91.000 TYR 42 0.840 33.582 127.485 115.268 -99.200 -91.000 PHE 50 1.000 30.880 133.351 115.272 -99.200 -91.000 PHE 66 1.000 36.119 126.176 102.548 -99.200 -91.000 PHE 74 1.000 28.540 122.925 105.539 -99.200 -91.000 HIS 77 0.900 21.053 124.538 116.154 -99.200 -91.000 PHE 79 1.000 11.813 122.220 119.360 -99.200 -91.000 TRP 87 1.040 25.380 119.732 120.450 -99.200 -91.000 TRP6 87 1.020 25.652 118.764 118.322 -99.200 -91.000 PHE 96 1.000 39.075 123.029 114.140 -99.200 -91.000 TRP 108 1.040 18.976 125.104 112.845 -99.200 -91.000 TRP6 108 1.020 16.776 124.377 113.253 -99.200 -91.000 HIS 110 0.900 17.502 134.329 116.957 -99.200 -91.000 TYR 116 0.840 9.463 118.243 116.803 -99.200 -91.000 PHE 132 1.000 23.002 130.256 97.240 -99.200 -91.000 TYR 143 0.840 35.506 121.482 99.357 -99.200 -91.000 HIS 149 0.900 30.588 113.646 108.133 -99.200 -91.000 HIS 153 0.900 21.230 115.609 118.898 -99.200 -91.000 HIS 158 0.900 14.746 113.478 110.337 -99.200 -91.000 PHE 184 1.000 11.463 115.133 110.952 -99.200 -91.000 PHE 200 1.000 29.202 106.065 105.390 -99.200 -91.000 HIS 205 0.900 18.916 104.457 114.631 -99.200 -91.000 PHE 217 1.000 12.105 114.785 120.262 -99.200 -91.000 HIS 225 0.900 24.374 104.218 102.257 -99.200 -91.000 PHE 228 1.000 27.784 102.300 113.174 -99.200 -91.000 PHE 229 1.000 19.432 100.482 115.645 -99.200 -91.000 PHE 246 1.000 13.054 119.408 123.345 -99.200 -91.000 HIS 251 0.900 17.228 113.309 120.797 -99.200 -91.000 PHE 255 1.000 24.988 116.360 121.785 -99.200 -91.000 TYR 257 0.840 27.195 106.842 123.148 -99.200 -91.000 TYR 258 0.840 30.843 112.143 114.670 -99.200 -91.000 PHE 268 1.000 32.631 105.563 121.267 -99.200 -91.000 TYR 271 0.840 31.846 93.586 118.170 -99.200 -91.000 TYR 276 0.840 21.722 95.526 123.605 -99.200 -91.000 PHE 279 1.000 26.658 93.398 121.306 -99.200 -91.000 PHE 285 1.000 33.475 88.424 120.961 -99.200 -91.000 HIS 297 0.900 35.671 112.517 112.371 -99.200 -91.000 TYR 298 0.840 38.719 108.541 112.928 -99.200 -91.000 PHE 302 1.000 31.816 98.061 107.440 -99.200 -91.000 PHE 313 1.000 27.288 97.364 110.944 -99.200 -91.000 PHE 314 1.000 21.647 95.718 117.548 -99.200 -91.000 PHE 323 1.000 30.028 109.347 127.500 -99.200 -91.000 TRP 326 1.040 38.579 98.568 122.576 -99.200 -91.000 TRP6 326 1.020 38.774 100.722 123.486 -99.200 -91.000 TYR 328 0.840 39.019 92.755 125.636 -99.200 -91.000 TYR 343 0.840 30.102 88.996 144.673 -99.200 -91.000 TYR 349 0.840 46.736 93.335 135.996 -99.200 -91.000 TYR 358 0.840 35.497 95.114 133.359 -99.200 -91.000 PHE 361 1.000 27.598 81.382 138.272 -99.200 -91.000 HIS 371 0.900 30.570 79.403 136.481 -99.200 -91.000 PHE 379 1.000 42.873 100.302 129.961 -99.200 -91.000 PHE 389 1.000 39.404 83.375 140.188 -99.200 -91.000 TRP 391 1.040 37.589 82.844 145.925 -99.200 -91.000 TRP6 391 1.020 36.108 82.481 147.725 -99.200 -91.000 TYR 416 0.840 45.525 87.965 123.879 -99.200 -91.000 PHE 418 1.000 46.277 85.277 129.813 -99.200 -91.000 TYR 433 0.840 51.973 83.189 136.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pvsA1 LYS -2 HA -0.00 -0.03 0.16 -0.75 4.32 3.70 2pvsA1 LYS -2 HB2 0.01 0.01 -0.12 -0.04 1.87 1.73 2pvsA1 LYS -2 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 2pvsA1 LYS -2 HG2 0.01 -0.01 0.03 -0.04 1.46 1.44 2pvsA1 LYS -2 HG3 0.01 0.00 0.00 -0.04 1.46 1.44 2pvsA1 LYS -2 HD2 0.02 0.04 -0.04 -0.04 1.69 1.66 2pvsA1 LYS -2 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2pvsA1 LYS -2 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2pvsA1 LYS -2 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2pvsA1 GLU -1 H -0.02 0.22 0.12 -0.55 8.60 8.38 2pvsA1 GLU -1 HA -0.02 0.27 0.60 -0.75 4.29 4.38 2pvsA1 GLU -1 HB2 -0.05 0.01 -0.16 -0.04 2.09 1.84 2pvsA1 GLU -1 HB3 -0.03 0.05 -0.48 -0.04 1.99 1.49 2pvsA1 GLU -1 HG2 -0.04 -0.06 -0.17 -0.04 2.34 2.03 2pvsA1 GLU -1 HG3 -0.07 0.02 -0.48 -0.04 2.34 1.78 2pvsA1 VAL 1 H -0.05 0.48 0.30 -0.55 8.24 8.41 2pvsA1 VAL 1 HA -0.14 0.12 0.81 -0.75 4.13 4.16 2pvsA1 VAL 1 HB -0.48 0.01 0.11 -0.04 2.12 1.72 2pvsA1 VAL 1 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 2pvsA1 VAL 1 HG23 -0.17 0.05 -0.05 -0.04 0.95 0.73 2pvsA1 CYS 2 H -0.26 0.20 0.21 -0.55 8.50 8.10 2pvsA1 CYS 2 HA -0.15 0.37 0.80 -0.75 4.58 4.84 2pvsA1 CYS 2 HB2 -0.08 -0.05 0.02 -0.04 2.97 2.81 2pvsA1 CYS 2 HB3 -0.07 0.02 -0.04 -0.04 2.97 2.84 2pvsA1 TYR 3 H 0.08 0.75 0.05 -0.55 8.29 8.62 2pvsA1 TYR 3 HA 0.03 0.11 0.82 -0.75 4.56 4.77 2pvsA1 TYR 3 HB2 0.16 0.10 0.04 -0.04 3.06 3.33 2pvsA1 TYR 3 HB3 0.03 -0.09 0.13 -0.04 2.98 3.01 2pvsA1 TYR 3 HD2 -0.05 0.02 -0.03 -0.04 7.15 7.05 2pvsA1 TYR 3 HE2 -0.10 0.05 -0.12 -0.04 6.85 6.64 2pvsA1 GLY 4 H 0.05 0.14 -0.05 -0.55 8.43 8.03 2pvsA1 GLY 4 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 2pvsA1 GLY 4 HA3 0.02 0.01 0.26 -0.51 4.01 3.79 2pvsA1 GLN 5 H -0.05 0.12 0.18 -0.55 8.47 8.17 2pvsA1 GLN 5 HA 0.00 0.06 0.29 -0.75 4.36 3.96 2pvsA1 GLN 5 HB2 -0.25 -0.05 0.13 -0.04 2.15 1.94 2pvsA1 GLN 5 HB3 -0.21 0.06 0.05 -0.04 2.02 1.88 2pvsA1 GLN 5 HG2 0.07 0.05 0.07 -0.04 2.40 2.55 2pvsA1 GLN 5 HG3 -0.02 -0.06 0.08 -0.04 2.39 2.35 2pvsA1 GLN 5 HE21 0.17 0.03 0.01 -0.04 6.97 7.13 2pvsA1 GLN 5 HE22 0.11 0.01 0.02 -0.04 7.69 7.79 2pvsA1 LEU 6 H 0.02 0.34 -0.54 -0.55 8.37 7.65 2pvsA1 LEU 6 HA 0.06 0.12 0.62 -0.75 4.35 4.39 2pvsA1 LEU 6 HB2 0.23 0.14 0.03 -0.04 1.64 2.00 2pvsA1 LEU 6 HB3 0.25 -0.03 0.06 -0.04 1.64 1.88 2pvsA1 LEU 6 HG -0.05 -0.08 -0.05 -0.04 1.64 1.42 2pvsA1 LEU 6 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2pvsA1 LEU 6 HD23 -0.00 -0.02 -0.25 -0.04 0.89 0.58 2pvsA1 GLY 7 H 0.02 0.65 -0.12 -0.55 8.43 8.43 2pvsA1 GLY 7 HA2 -0.08 -0.02 0.24 -0.51 4.01 3.65 2pvsA1 GLY 7 HA3 -0.17 0.15 0.48 -0.51 4.01 3.96 2pvsA1 CYS 8 H -0.33 0.17 0.20 -0.55 8.50 8.00 2pvsA1 CYS 8 HA -0.19 0.24 1.17 -0.75 4.58 5.05 2pvsA1 CYS 8 HB2 -0.19 -0.02 -0.03 -0.04 2.97 2.69 2pvsA1 CYS 8 HB3 -0.14 0.07 0.02 -0.04 2.97 2.87 2pvsA1 PHE 9 H -0.05 0.52 0.25 -0.55 8.34 8.50 2pvsA1 PHE 9 HA -0.30 0.15 0.87 -0.75 4.62 4.59 2pvsA1 PHE 9 HB2 -0.15 -0.09 0.14 -0.04 3.15 3.01 2pvsA1 PHE 9 HB3 -0.26 0.09 0.04 -0.04 3.06 2.88 2pvsA1 PHE 9 HD2 -0.27 0.02 -0.13 -0.04 7.28 6.86 2pvsA1 PHE 9 HE2 -0.02 -0.00 -0.29 -0.04 7.38 7.02 2pvsA1 PHE 9 HZ -0.01 -0.00 -0.13 -0.04 7.32 7.12 2pvsA1 SER 10 H -0.20 0.15 0.17 -0.55 8.46 8.04 2pvsA1 SER 10 HA -0.03 0.29 1.15 -0.75 4.49 5.14 2pvsA1 SER 10 HB2 -0.01 0.17 0.18 -0.04 3.95 4.25 2pvsA1 SER 10 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.88 2pvsA1 ASP 11 H 0.02 0.56 0.19 -0.55 8.40 8.62 2pvsA1 ASP 11 HA 0.09 0.20 0.68 -0.75 4.63 4.85 2pvsA1 ASP 11 HB2 0.05 -0.09 0.01 -0.04 2.71 2.64 2pvsA1 ASP 11 HB3 0.03 0.01 -0.18 -0.04 2.70 2.52 2pvsA1 GLU 12 H 0.12 0.02 -0.34 -0.55 8.60 7.84 2pvsA1 GLU 12 HA 0.07 0.09 0.47 -0.75 4.29 4.16 2pvsA1 GLU 12 HB2 0.06 -0.00 0.08 -0.04 2.09 2.19 2pvsA1 GLU 12 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 2pvsA1 GLU 12 HG2 0.24 -0.08 -0.08 -0.04 2.34 2.38 2pvsA1 GLU 12 HG3 0.13 0.31 -0.24 -0.04 2.34 2.49 2pvsA1 LYS 13 H 0.04 0.09 0.17 -0.55 8.42 8.17 2pvsA1 LYS 13 HA -0.01 0.08 0.37 -0.75 4.32 4.00 2pvsA1 LYS 13 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.83 2pvsA1 LYS 13 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.71 2pvsA1 LYS 13 HG2 0.00 0.19 0.13 -0.04 1.46 1.74 2pvsA1 LYS 13 HG3 -0.00 -0.08 0.10 -0.04 1.46 1.44 2pvsA1 LYS 13 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 2pvsA1 LYS 13 HD3 -0.01 0.17 0.09 -0.04 1.68 1.89 2pvsA1 LYS 13 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2pvsA1 LYS 13 HE3 -0.03 -0.06 0.04 -0.04 2.99 2.90 2pvsA1 PRO 14 HA -0.13 0.01 0.28 -0.51 4.44 4.09 2pvsA1 PRO 14 HB2 -0.35 0.05 0.08 -0.04 2.28 2.02 2pvsA1 PRO 14 HB3 -0.22 -0.03 0.08 -0.04 2.02 1.82 2pvsA1 PRO 14 HG2 -0.92 0.07 -0.06 -0.04 2.03 1.09 2pvsA1 PRO 14 HG3 -0.37 -0.06 0.06 -0.04 2.03 1.62 2pvsA1 PRO 14 HD2 -0.42 0.11 0.00 -0.04 3.68 3.33 2pvsA1 PRO 14 HD3 -0.17 0.11 0.54 -0.04 3.65 4.09 2pvsA1 TRP 15 H 0.02 0.58 0.12 -0.55 7.97 8.13 2pvsA1 TRP 15 HA -0.07 0.05 0.32 -0.75 4.62 4.17 2pvsA1 TRP 15 HB2 -0.02 0.08 -0.03 -0.04 3.23 3.23 2pvsA1 TRP 15 HB3 -0.02 -0.02 0.01 -0.04 3.23 3.16 2pvsA1 TRP 15 HD1 -0.01 0.10 -0.05 -0.04 7.22 7.22 2pvsA1 TRP 15 HE1 -0.01 -0.05 -0.02 -0.04 10.20 10.08 2pvsA1 TRP 15 HE3 -0.04 0.03 0.04 -0.04 7.59 7.58 2pvsA1 TRP 15 HZ2 0.00 -0.02 -0.05 -0.04 7.44 7.33 2pvsA1 TRP 15 HZ3 0.01 0.03 0.00 -0.04 7.13 7.13 2pvsA1 TRP 15 HH2 0.03 0.10 -0.03 -0.04 7.19 7.24 2pvsA1 ALA 16 H 0.12 0.25 -0.35 -0.55 8.40 7.87 2pvsA1 ALA 16 HA 0.01 0.11 0.51 -0.75 4.34 4.22 2pvsA1 ALA 16 HB3 0.06 0.07 0.11 -0.04 1.41 1.60 2pvsA1 GLY 17 H 0.01 0.41 -0.01 -0.55 8.43 8.29 2pvsA1 GLY 17 HA2 0.00 0.19 0.30 -0.51 4.01 3.98 2pvsA1 GLY 17 HA3 0.01 -0.03 0.50 -0.51 4.01 3.98 2pvsA1 THR 18 H -0.03 0.33 -0.33 -0.55 8.28 7.71 2pvsA1 THR 18 HA -0.03 0.19 0.72 -0.75 4.39 4.52 2pvsA1 THR 18 HB -0.06 -0.07 0.05 -0.04 4.32 4.19 2pvsA1 THR 18 HG23 -0.07 0.06 -0.23 -0.04 1.22 0.95 2pvsA1 LEU 19 H -0.04 0.17 0.05 -0.55 8.37 8.01 2pvsA1 LEU 19 HA -0.02 0.06 0.28 -0.75 4.35 3.92 2pvsA1 LEU 19 HB2 -0.04 -0.05 0.12 -0.04 1.64 1.64 2pvsA1 LEU 19 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 2pvsA1 LEU 19 HG -0.03 0.02 0.07 -0.04 1.64 1.66 2pvsA1 LEU 19 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 2pvsA1 LEU 19 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.85 2pvsA1 GLN 20 H -0.06 0.10 -0.20 -0.55 8.47 7.76 2pvsA1 GLN 20 HA -0.04 0.08 0.37 -0.75 4.36 4.03 2pvsA1 GLN 20 HB2 -0.10 0.10 -0.02 -0.04 2.15 2.10 2pvsA1 GLN 20 HB3 -0.08 -0.09 0.08 -0.04 2.02 1.89 2pvsA1 GLN 20 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 2pvsA1 GLN 20 HG3 -0.05 -0.04 -0.04 -0.04 2.39 2.22 2pvsA1 GLN 20 HE21 -0.04 0.49 -0.08 -0.04 6.97 7.31 2pvsA1 GLN 20 HE22 -0.05 -0.05 -0.09 -0.04 7.69 7.46 2pvsA1 ARG 21 H -0.06 0.04 -0.62 -0.55 8.46 7.27 2pvsA1 ARG 21 HA -0.05 0.12 0.86 -0.75 4.34 4.52 2pvsA1 ARG 21 HB2 -0.07 -0.10 -0.01 -0.04 1.90 1.68 2pvsA1 ARG 21 HB3 -0.05 0.06 0.19 -0.04 1.80 1.95 2pvsA1 ARG 21 HG2 -0.16 -0.01 0.01 -0.04 1.67 1.47 2pvsA1 ARG 21 HG3 -0.16 -0.13 -0.45 -0.04 1.67 0.89 2pvsA1 ARG 21 HD2 -0.29 0.15 0.01 -0.04 3.22 3.04 2pvsA1 ARG 21 HD3 -0.16 0.01 -0.07 -0.04 3.22 2.95 2pvsA1 PRO 22 HA -0.01 0.09 0.16 -0.51 4.44 4.17 2pvsA1 PRO 22 HB2 0.00 -0.06 -0.05 -0.04 2.28 2.13 2pvsA1 PRO 22 HB3 -0.01 0.09 0.03 -0.04 2.02 2.09 2pvsA1 PRO 22 HG2 0.00 -0.12 0.07 -0.04 2.03 1.94 2pvsA1 PRO 22 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 2pvsA1 PRO 22 HD2 -0.01 -0.00 0.06 -0.04 3.68 3.68 2pvsA1 PRO 22 HD3 -0.02 0.24 -0.44 -0.04 3.65 3.39 2pvsA1 VAL 23 H 0.00 0.07 -0.03 -0.55 8.24 7.73 2pvsA1 VAL 23 HA 0.01 0.10 0.69 -0.75 4.13 4.18 2pvsA1 VAL 23 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 2pvsA1 VAL 23 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.68 2pvsA1 VAL 23 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 2pvsA1 LYS 24 H 0.02 0.12 0.11 -0.55 8.42 8.12 2pvsA1 LYS 24 HA 0.02 0.13 0.73 -0.75 4.32 4.46 2pvsA1 LYS 24 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 2pvsA1 LYS 24 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 2pvsA1 LYS 24 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 2pvsA1 LYS 24 HG3 0.04 0.14 -0.01 -0.04 1.46 1.59 2pvsA1 LYS 24 HD2 0.02 -0.05 -0.16 -0.04 1.69 1.46 2pvsA1 LYS 24 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 2pvsA1 LYS 24 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.85 2pvsA1 LYS 24 HE3 0.04 0.29 -0.24 -0.04 2.99 3.03 2pvsA1 LEU 25 H 0.02 0.29 0.09 -0.55 8.37 8.22 2pvsA1 LEU 25 HA 0.04 0.15 0.83 -0.75 4.35 4.61 2pvsA1 LEU 25 HB2 -0.01 0.11 -0.07 -0.04 1.64 1.62 2pvsA1 LEU 25 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 2pvsA1 LEU 25 HG 0.01 -0.04 -0.37 -0.04 1.64 1.20 2pvsA1 LEU 25 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.59 2pvsA1 LEU 25 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 2pvsA1 LEU 26 H 0.04 0.18 0.11 -0.55 8.37 8.17 2pvsA1 LEU 26 HA -0.01 0.26 0.66 -0.75 4.35 4.50 2pvsA1 LEU 26 HB2 0.06 -0.09 -0.07 -0.04 1.64 1.50 2pvsA1 LEU 26 HB3 0.03 0.09 -0.09 -0.04 1.64 1.63 2pvsA1 LEU 26 HG 0.03 0.00 -0.51 -0.04 1.64 1.12 2pvsA1 LEU 26 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 2pvsA1 LEU 26 HD23 0.01 0.06 -0.23 -0.04 0.89 0.68 2pvsA1 PRO 27 HA -0.16 -0.03 0.31 -0.51 4.44 4.04 2pvsA1 PRO 27 HB2 -0.27 0.11 -0.08 -0.04 2.28 1.99 2pvsA1 PRO 27 HB3 -0.28 0.11 -0.29 -0.04 2.02 1.52 2pvsA1 PRO 27 HG2 -0.39 0.01 -0.01 -0.04 2.03 1.60 2pvsA1 PRO 27 HG3 -0.61 0.06 0.00 -0.04 2.03 1.45 2pvsA1 PRO 27 HD2 -0.06 0.12 0.11 -0.04 3.68 3.82 2pvsA1 PRO 27 HD3 -0.13 0.20 0.07 -0.04 3.65 3.75 2pvsA1 TRP 28 H -0.07 0.06 0.15 -0.55 7.97 7.55 2pvsA1 TRP 28 HA -0.01 0.08 0.52 -0.75 4.62 4.46 2pvsA1 TRP 28 HB2 -0.05 -0.01 0.02 -0.04 3.23 3.15 2pvsA1 TRP 28 HB3 -0.05 -0.09 0.09 -0.04 3.23 3.14 2pvsA1 TRP 28 HD1 0.01 0.08 -0.01 -0.04 7.22 7.25 2pvsA1 TRP 28 HE1 0.02 -0.02 0.02 -0.04 10.20 10.18 2pvsA1 TRP 28 HE3 0.03 -0.06 -0.19 -0.04 7.59 7.33 2pvsA1 TRP 28 HZ2 0.04 -0.09 0.03 -0.04 7.44 7.39 2pvsA1 TRP 28 HZ3 0.07 0.30 -0.03 -0.04 7.13 7.42 2pvsA1 TRP 28 HH2 0.06 0.13 0.11 -0.04 7.19 7.44 2pvsA1 SER 29 H 0.03 0.07 0.15 -0.55 8.46 8.17 2pvsA1 SER 29 HA -1.09 0.23 0.40 -0.75 4.49 3.28 2pvsA1 SER 29 HB2 -0.22 0.03 0.14 -0.04 3.95 3.86 2pvsA1 SER 29 HB3 -0.06 0.11 0.15 -0.04 3.93 4.08 2pvsA1 PRO 30 HA -0.14 0.08 0.42 -0.51 4.44 4.29 2pvsA1 PRO 30 HB2 -0.12 0.02 0.00 -0.04 2.28 2.14 2pvsA1 PRO 30 HB3 -0.10 0.06 0.05 -0.04 2.02 1.99 2pvsA1 PRO 30 HG2 -0.16 0.06 0.07 -0.04 2.03 1.96 2pvsA1 PRO 30 HG3 -0.26 0.12 0.07 -0.04 2.03 1.91 2pvsA1 PRO 30 HD2 -0.46 0.05 0.21 -0.04 3.68 3.44 2pvsA1 PRO 30 HD3 -1.56 0.24 0.20 -0.04 3.65 2.49 2pvsA1 GLU 31 H -0.13 0.11 -0.20 -0.55 8.60 7.83 2pvsA1 GLU 31 HA -0.04 0.12 0.39 -0.75 4.29 4.00 2pvsA1 GLU 31 HB2 -0.05 0.01 0.07 -0.04 2.09 2.07 2pvsA1 GLU 31 HB3 -0.07 -0.05 0.04 -0.04 1.99 1.87 2pvsA1 GLU 31 HG2 -0.06 0.03 -0.18 -0.04 2.34 2.09 2pvsA1 GLU 31 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 2pvsA1 ASP 32 H -0.07 0.00 -0.30 -0.55 8.40 7.49 2pvsA1 ASP 32 HA -0.07 0.11 0.43 -0.75 4.63 4.34 2pvsA1 ASP 32 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 2pvsA1 ASP 32 HB3 -0.07 0.06 -0.07 -0.04 2.70 2.58 2pvsA1 ILE 33 H 0.10 0.53 -0.12 -0.55 8.25 8.21 2pvsA1 ILE 33 HA 0.32 0.01 0.32 -0.75 4.18 4.07 2pvsA1 ILE 33 HB 0.03 0.01 0.02 -0.04 1.89 1.92 2pvsA1 ILE 33 HG12 0.20 -0.02 -0.02 -0.04 1.49 1.60 2pvsA1 ILE 33 HG13 0.12 0.17 -0.21 -0.04 1.21 1.25 2pvsA1 ILE 33 HG23 0.15 -0.03 -0.10 -0.04 0.93 0.91 2pvsA1 ILE 33 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 2pvsA1 ASP 34 H 0.05 0.50 -0.43 -0.55 8.40 7.97 2pvsA1 ASP 34 HA 0.03 0.04 0.27 -0.75 4.63 4.23 2pvsA1 ASP 34 HB2 0.05 0.20 -0.15 -0.04 2.71 2.77 2pvsA1 ASP 34 HB3 0.25 -0.07 -0.07 -0.04 2.70 2.77 2pvsA1 THR 35 H 0.03 0.00 -0.26 -0.55 8.28 7.51 2pvsA1 THR 35 HA 0.02 0.08 0.34 -0.75 4.39 4.07 2pvsA1 THR 35 HB -0.06 -0.03 -0.10 -0.04 4.32 4.09 2pvsA1 THR 35 HG23 -0.34 -0.00 -0.13 -0.04 1.22 0.70 2pvsA1 ARG 36 H -0.25 0.20 0.28 -0.55 8.46 8.13 2pvsA1 ARG 36 HA -0.11 0.14 0.80 -0.75 4.34 4.40 2pvsA1 ARG 36 HB2 -0.16 -0.09 0.16 -0.04 1.90 1.77 2pvsA1 ARG 36 HB3 -0.15 -0.03 0.00 -0.04 1.80 1.58 2pvsA1 ARG 36 HG2 -0.04 0.34 -0.45 -0.04 1.67 1.49 2pvsA1 ARG 36 HG3 -0.06 -0.10 -0.00 -0.04 1.67 1.46 2pvsA1 ARG 36 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.08 2pvsA1 ARG 36 HD3 -0.00 0.08 0.11 -0.04 3.22 3.37 2pvsA1 PHE 37 H 0.10 0.32 0.14 -0.55 8.34 8.35 2pvsA1 PHE 37 HA -0.00 0.13 0.77 -0.75 4.62 4.76 2pvsA1 PHE 37 HB2 0.02 0.24 0.14 -0.04 3.15 3.51 2pvsA1 PHE 37 HB3 0.02 -0.00 -0.07 -0.04 3.06 2.97 2pvsA1 PHE 37 HD2 0.16 0.04 -0.09 -0.04 7.28 7.35 2pvsA1 PHE 37 HE2 0.09 -0.00 -0.13 -0.04 7.38 7.30 2pvsA1 PHE 37 HZ 0.04 -0.01 -0.61 -0.04 7.32 6.69 2pvsA1 LEU 38 H -0.06 0.49 0.17 -0.55 8.37 8.42 2pvsA1 LEU 38 HA -0.21 0.14 0.74 -0.75 4.35 4.27 2pvsA1 LEU 38 HB2 -0.14 -0.04 0.22 -0.04 1.64 1.64 2pvsA1 LEU 38 HB3 -0.54 -0.00 0.02 -0.04 1.64 1.08 2pvsA1 LEU 38 HG -0.27 0.15 -0.04 -0.04 1.64 1.44 2pvsA1 LEU 38 HD13 -0.33 -0.03 0.00 -0.04 0.93 0.53 2pvsA1 LEU 38 HD23 -0.97 0.02 -0.17 -0.04 0.89 -0.28 2pvsA1 LEU 39 H -0.05 0.83 0.42 -0.55 8.37 9.02 2pvsA1 LEU 39 HA -0.01 0.21 0.77 -0.75 4.35 4.56 2pvsA1 LEU 39 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 2pvsA1 LEU 39 HB3 0.02 0.08 0.22 -0.04 1.64 1.92 2pvsA1 LEU 39 HG 0.05 -0.04 -0.46 -0.04 1.64 1.14 2pvsA1 LEU 39 HD13 0.10 0.05 -0.15 -0.04 0.93 0.89 2pvsA1 LEU 39 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 2pvsA1 TYR 40 H 0.21 0.89 0.44 -0.55 8.29 9.28 2pvsA1 TYR 40 HA 0.10 0.27 0.87 -0.75 4.56 5.05 2pvsA1 TYR 40 HB2 0.30 -0.06 0.13 -0.04 3.06 3.39 2pvsA1 TYR 40 HB3 0.36 0.11 0.05 -0.04 2.98 3.46 2pvsA1 TYR 40 HD2 0.08 0.12 -0.26 -0.04 7.15 7.05 2pvsA1 TYR 40 HE2 0.06 -0.03 -0.22 -0.04 6.85 6.62 2pvsA1 THR 41 H -0.01 0.30 0.03 -0.55 8.28 8.06 2pvsA1 THR 41 HA 0.12 0.36 0.71 -0.75 4.39 4.83 2pvsA1 THR 41 HB -0.05 -0.01 0.21 -0.04 4.32 4.42 2pvsA1 THR 41 HG23 0.01 0.04 -0.28 -0.04 1.22 0.95 2pvsA1 ASN 42 H -0.19 0.23 0.18 -0.55 8.53 8.21 2pvsA1 ASN 42 HA -0.75 0.15 0.51 -0.75 4.76 3.92 2pvsA1 ASN 42 HB2 -0.08 -0.04 0.08 -0.04 2.88 2.80 2pvsA1 ASN 42 HB3 -0.08 0.09 0.13 -0.04 2.79 2.89 2pvsA1 ASN 42 HD21 0.25 0.32 0.22 -0.04 7.03 7.79 2pvsA1 ASN 42 HD22 0.12 0.13 0.12 -0.04 7.74 8.07 2pvsA1 GLU 43 H -0.15 -0.01 -0.20 -0.55 8.60 7.70 2pvsA1 GLU 43 HA -0.09 0.17 0.64 -0.75 4.29 4.26 2pvsA1 GLU 43 HB2 -0.06 -0.03 0.02 -0.04 2.09 1.98 2pvsA1 GLU 43 HB3 -0.05 0.03 0.04 -0.04 1.99 1.96 2pvsA1 GLU 43 HG2 -0.03 0.03 0.01 -0.04 2.34 2.32 2pvsA1 GLU 43 HG3 -0.04 0.04 0.00 -0.04 2.34 2.30 2pvsA1 ASN 44 H -0.15 -0.05 -0.34 -0.55 8.53 7.44 2pvsA1 ASN 44 HA -0.06 0.13 0.43 -0.75 4.76 4.52 2pvsA1 ASN 44 HB2 -0.03 0.18 0.21 -0.04 2.88 3.20 2pvsA1 ASN 44 HB3 -0.04 0.04 0.08 -0.04 2.79 2.83 2pvsA1 ASN 44 HD21 -0.03 0.01 0.11 -0.04 7.03 7.08 2pvsA1 ASN 44 HD22 -0.05 0.48 0.18 -0.04 7.74 8.31 2pvsA1 PRO 45 HA -0.15 0.10 0.47 -0.51 4.44 4.35 2pvsA1 PRO 45 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.18 2pvsA1 PRO 45 HB3 -0.47 0.09 0.09 -0.04 2.02 1.69 2pvsA1 PRO 45 HG2 -0.04 -0.07 0.01 -0.04 2.03 1.89 2pvsA1 PRO 45 HG3 -0.10 0.13 0.04 -0.04 2.03 2.05 2pvsA1 PRO 45 HD2 -0.07 0.04 -0.04 -0.04 3.68 3.57 2pvsA1 PRO 45 HD3 -0.18 0.24 -0.46 -0.04 3.65 3.21 2pvsA1 ASN 46 H 0.04 0.05 -0.12 -0.55 8.53 7.95 2pvsA1 ASN 46 HA 0.07 0.18 0.72 -0.75 4.76 4.98 2pvsA1 ASN 46 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 2pvsA1 ASN 46 HB3 0.03 -0.02 0.02 -0.04 2.79 2.78 2pvsA1 ASN 46 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 2pvsA1 ASN 46 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 2pvsA1 ASN 47 H 0.06 0.07 -0.03 -0.55 8.53 8.07 2pvsA1 ASN 47 HA 0.05 0.12 0.97 -0.75 4.76 5.14 2pvsA1 ASN 47 HB2 -0.08 -0.01 0.08 -0.04 2.88 2.83 2pvsA1 ASN 47 HB3 -0.23 0.07 0.01 -0.04 2.79 2.60 2pvsA1 ASN 47 HD21 -0.04 0.00 -0.04 -0.04 7.03 6.91 2pvsA1 ASN 47 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.67 2pvsA1 PHE 48 H -0.25 0.02 0.10 -0.55 8.34 7.66 2pvsA1 PHE 48 HA -0.59 0.34 0.34 -0.75 4.62 3.96 2pvsA1 PHE 48 HB2 -0.46 -0.03 -0.04 -0.04 3.15 2.58 2pvsA1 PHE 48 HB3 -0.84 -0.02 -0.06 -0.04 3.06 2.11 2pvsA1 PHE 48 HD2 -0.04 -0.01 -0.22 -0.04 7.28 6.96 2pvsA1 PHE 48 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 2pvsA1 PHE 48 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2pvsA1 GLN 49 H -0.05 0.78 0.44 -0.55 8.47 9.09 2pvsA1 GLN 49 HA 0.04 0.13 0.69 -0.75 4.36 4.47 2pvsA1 GLN 49 HB2 0.01 -0.03 0.18 -0.04 2.15 2.27 2pvsA1 GLN 49 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2pvsA1 GLN 49 HG2 -0.02 0.04 0.11 -0.04 2.40 2.48 2pvsA1 GLN 49 HG3 -0.03 0.09 -0.04 -0.04 2.39 2.37 2pvsA1 GLN 49 HE21 -0.00 0.07 0.05 -0.04 6.97 7.05 2pvsA1 GLN 49 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 2pvsA1 LEU 50 H 0.12 0.19 0.06 -0.55 8.37 8.20 2pvsA1 LEU 50 HA 0.07 0.23 0.69 -0.75 4.35 4.59 2pvsA1 LEU 50 HB2 0.25 -0.03 0.06 -0.04 1.64 1.88 2pvsA1 LEU 50 HB3 0.10 -0.01 0.21 -0.04 1.64 1.90 2pvsA1 LEU 50 HG 0.01 0.06 0.01 -0.04 1.64 1.68 2pvsA1 LEU 50 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 2pvsA1 LEU 50 HD23 0.06 0.01 -0.09 -0.04 0.89 0.82 2pvsA1 ILE 51 H 0.06 0.28 0.28 -0.55 8.25 8.32 2pvsA1 ILE 51 HA 0.03 0.13 0.75 -0.75 4.18 4.33 2pvsA1 ILE 51 HB -0.05 -0.01 -0.05 -0.04 1.89 1.74 2pvsA1 ILE 51 HG12 0.08 0.04 -0.00 -0.04 1.49 1.57 2pvsA1 ILE 51 HG13 -0.02 -0.06 -0.35 -0.04 1.21 0.74 2pvsA1 ILE 51 HG23 0.01 0.05 -0.15 -0.04 0.93 0.80 2pvsA1 ILE 51 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 2pvsA1 THR 52 H 0.00 0.28 0.16 -0.55 8.28 8.17 2pvsA1 THR 52 HA 0.05 0.14 0.53 -0.75 4.39 4.36 2pvsA1 THR 52 HB 0.11 0.04 0.12 -0.04 4.32 4.54 2pvsA1 THR 52 HG23 0.06 0.07 -0.30 -0.04 1.22 1.01 2pvsA1 GLY 53 H 0.04 0.15 0.10 -0.55 8.43 8.17 2pvsA1 GLY 53 HA2 -0.04 0.18 0.52 -0.51 4.01 4.16 2pvsA1 GLY 53 HA3 0.14 0.07 0.24 -0.51 4.01 3.95 2pvsA1 THR 54 H 0.13 0.02 -0.02 -0.55 8.28 7.86 2pvsA1 THR 54 HA 0.19 0.14 0.44 -0.75 4.39 4.40 2pvsA1 THR 54 HB 0.03 0.04 -0.04 -0.04 4.32 4.30 2pvsA1 THR 54 HG23 -0.07 0.01 0.03 -0.04 1.22 1.14 2pvsA1 GLU 55 H 0.04 0.04 -0.42 -0.55 8.60 7.71 2pvsA1 GLU 55 HA 0.02 0.28 0.82 -0.75 4.29 4.65 2pvsA1 GLU 55 HB2 0.02 -0.06 0.18 -0.04 2.09 2.19 2pvsA1 GLU 55 HB3 0.01 0.02 0.10 -0.04 1.99 2.07 2pvsA1 GLU 55 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 2pvsA1 GLU 55 HG3 0.02 0.10 -0.30 -0.04 2.34 2.11 2pvsA1 PRO 56 HA -0.05 0.12 0.35 -0.51 4.44 4.35 2pvsA1 PRO 56 HB2 -0.05 0.06 0.04 -0.04 2.28 2.29 2pvsA1 PRO 56 HB3 -0.05 0.11 0.08 -0.04 2.02 2.11 2pvsA1 PRO 56 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.97 2pvsA1 PRO 56 HG3 -0.01 0.09 0.04 -0.04 2.03 2.10 2pvsA1 PRO 56 HD2 0.01 0.03 0.10 -0.04 3.68 3.78 2pvsA1 PRO 56 HD3 0.02 0.33 -0.16 -0.04 3.65 3.80 2pvsA1 ASP 57 H -0.01 0.10 -0.41 -0.55 8.40 7.53 2pvsA1 ASP 57 HA -0.01 0.13 0.66 -0.75 4.63 4.65 2pvsA1 ASP 57 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 2pvsA1 ASP 57 HB3 0.00 0.03 -0.07 -0.04 2.70 2.63 2pvsA1 THR 58 H -0.01 0.46 -0.11 -0.55 8.28 8.08 2pvsA1 THR 58 HA 0.00 0.06 0.38 -0.75 4.39 4.08 2pvsA1 THR 58 HB 0.01 0.10 0.11 -0.04 4.32 4.50 2pvsA1 THR 58 HG23 0.02 -0.01 0.09 -0.04 1.22 1.27 2pvsA1 ILE 59 H -0.05 0.14 -0.24 -0.55 8.25 7.55 2pvsA1 ILE 59 HA -0.08 -0.03 0.33 -0.75 4.18 3.65 2pvsA1 ILE 59 HB -0.13 0.16 0.06 -0.04 1.89 1.94 2pvsA1 ILE 59 HG12 -0.10 -0.09 0.11 -0.04 1.49 1.38 2pvsA1 ILE 59 HG13 -0.15 0.04 0.05 -0.04 1.21 1.11 2pvsA1 ILE 59 HG23 -0.45 0.00 -0.12 -0.04 0.93 0.32 2pvsA1 ILE 59 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.47 2pvsA1 GLU 60 H -0.03 0.27 -0.20 -0.55 8.60 8.10 2pvsA1 GLU 60 HA 0.01 0.06 0.29 -0.75 4.29 3.90 2pvsA1 GLU 60 HB2 -0.01 0.04 0.19 -0.04 2.09 2.27 2pvsA1 GLU 60 HB3 0.00 0.00 0.18 -0.04 1.99 2.13 2pvsA1 GLU 60 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 2pvsA1 GLU 60 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2pvsA1 ALA 61 H 0.00 0.48 -0.08 -0.55 8.40 8.26 2pvsA1 ALA 61 HA 0.02 0.04 0.39 -0.75 4.34 4.03 2pvsA1 ALA 61 HB3 0.01 -0.04 0.07 -0.04 1.41 1.41 2pvsA1 SER 62 H 0.03 0.33 -0.67 -0.55 8.46 7.60 2pvsA1 SER 62 HA 0.03 0.02 0.76 -0.75 4.49 4.54 2pvsA1 SER 62 HB2 0.05 -0.17 0.08 -0.04 3.95 3.87 2pvsA1 SER 62 HB3 0.03 0.20 0.09 -0.04 3.93 4.21 2pvsA1 ASN 63 H 0.03 0.06 0.07 -0.55 8.53 8.15 2pvsA1 ASN 63 HA 0.03 0.17 0.39 -0.75 4.76 4.59 2pvsA1 ASN 63 HB2 0.01 -0.04 -0.02 -0.04 2.88 2.78 2pvsA1 ASN 63 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 2pvsA1 ASN 63 HD21 -0.03 0.11 -0.19 -0.04 7.03 6.89 2pvsA1 ASN 63 HD22 -0.04 -0.23 -0.18 -0.04 7.74 7.26 2pvsA1 PHE 64 H 0.18 0.04 -0.69 -0.55 8.34 7.32 2pvsA1 PHE 64 HA -0.01 -0.06 0.27 -0.75 4.62 4.06 2pvsA1 PHE 64 HB2 -0.04 -0.11 -0.01 -0.04 3.15 2.96 2pvsA1 PHE 64 HB3 -0.03 0.16 -0.04 -0.04 3.06 3.11 2pvsA1 PHE 64 HD2 -0.06 -0.08 -0.36 -0.04 7.28 6.73 2pvsA1 PHE 64 HE2 -0.19 -0.03 -0.16 -0.04 7.38 6.96 2pvsA1 PHE 64 HZ -0.83 0.01 -0.08 -0.04 7.32 6.38 2pvsA1 GLN 65 H -0.42 0.10 0.17 -0.55 8.47 7.77 2pvsA1 GLN 65 HA 0.04 0.18 0.87 -0.75 4.36 4.69 2pvsA1 GLN 65 HB2 -0.13 0.00 0.06 -0.04 2.15 2.04 2pvsA1 GLN 65 HB3 -0.02 -0.16 -0.02 -0.04 2.02 1.78 2pvsA1 GLN 65 HG2 -0.05 0.09 0.02 -0.04 2.40 2.41 2pvsA1 GLN 65 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 2pvsA1 GLN 65 HE21 0.02 0.02 0.03 -0.04 6.97 7.00 2pvsA1 GLN 65 HE22 0.02 -0.11 0.04 -0.04 7.69 7.60 2pvsA1 LEU 66 H 0.14 0.18 0.11 -0.55 8.37 8.26 2pvsA1 LEU 66 HA 0.45 0.14 0.54 -0.75 4.35 4.72 2pvsA1 LEU 66 HB2 0.15 -0.02 -0.01 -0.04 1.64 1.71 2pvsA1 LEU 66 HB3 0.27 0.09 0.05 -0.04 1.64 2.01 2pvsA1 LEU 66 HG 0.13 -0.06 0.09 -0.04 1.64 1.76 2pvsA1 LEU 66 HD13 0.10 0.04 0.03 -0.04 0.93 1.07 2pvsA1 LEU 66 HD23 0.25 -0.01 -0.10 -0.04 0.89 0.99 2pvsA1 ASP 67 H 0.07 -0.01 -0.13 -0.55 8.40 7.78 2pvsA1 ASP 67 HA 0.06 0.16 0.31 -0.75 4.63 4.41 2pvsA1 ASP 67 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 2pvsA1 ASP 67 HB3 0.04 -0.02 0.06 -0.04 2.70 2.75 2pvsA1 ARG 68 H 0.03 0.23 -0.63 -0.55 8.46 7.54 2pvsA1 ARG 68 HA 0.05 0.17 1.01 -0.75 4.34 4.81 2pvsA1 ARG 68 HB2 -0.09 -0.03 -0.08 -0.04 1.90 1.67 2pvsA1 ARG 68 HB3 0.01 0.16 -0.06 -0.04 1.80 1.87 2pvsA1 ARG 68 HG2 0.03 0.06 -0.08 -0.04 1.67 1.63 2pvsA1 ARG 68 HG3 0.00 -0.14 -0.32 -0.04 1.67 1.17 2pvsA1 ARG 68 HD2 -0.05 -0.03 -0.12 -0.04 3.22 2.98 2pvsA1 ARG 68 HD3 0.02 -0.04 -0.38 -0.04 3.22 2.77 2pvsA1 LYS 69 H 0.07 0.13 0.20 -0.55 8.42 8.26 2pvsA1 LYS 69 HA 0.19 0.16 0.51 -0.75 4.32 4.42 2pvsA1 LYS 69 HB2 0.09 0.02 0.17 -0.04 1.87 2.10 2pvsA1 LYS 69 HB3 0.11 -0.06 -0.07 -0.04 1.79 1.73 2pvsA1 LYS 69 HG2 0.08 -0.04 -0.00 -0.04 1.46 1.46 2pvsA1 LYS 69 HG3 0.11 0.17 0.13 -0.04 1.46 1.83 2pvsA1 LYS 69 HD2 0.06 -0.02 0.06 -0.04 1.69 1.75 2pvsA1 LYS 69 HD3 0.06 -0.02 0.04 -0.04 1.68 1.71 2pvsA1 LYS 69 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 2pvsA1 LYS 69 HE3 0.04 0.03 0.04 -0.04 2.99 3.07 2pvsA1 THR 70 H 0.24 0.50 0.35 -0.55 8.28 8.82 2pvsA1 THR 70 HA 0.02 0.15 1.09 -0.75 4.39 4.90 2pvsA1 THR 70 HB 0.23 -0.02 0.16 -0.04 4.32 4.65 2pvsA1 THR 70 HG23 0.11 -0.01 -0.14 -0.04 1.22 1.14 2pvsA1 ARG 71 H 0.01 0.60 0.32 -0.55 8.46 8.84 2pvsA1 ARG 71 HA 0.20 0.30 1.18 -0.75 4.34 5.27 2pvsA1 ARG 71 HB2 0.01 -0.06 0.01 -0.04 1.90 1.82 2pvsA1 ARG 71 HB3 -0.02 0.03 0.03 -0.04 1.80 1.80 2pvsA1 ARG 71 HG2 0.21 0.06 -0.22 -0.04 1.67 1.68 2pvsA1 ARG 71 HG3 0.11 -0.06 -0.28 -0.04 1.67 1.40 2pvsA1 ARG 71 HD2 0.17 -0.01 -0.12 -0.04 3.22 3.22 2pvsA1 ARG 71 HD3 0.33 -0.01 -0.10 -0.04 3.22 3.40 2pvsA1 PHE 72 H 0.30 0.74 0.56 -0.55 8.34 9.39 2pvsA1 PHE 72 HA 0.04 0.48 1.11 -0.75 4.62 5.49 2pvsA1 PHE 72 HB2 0.02 -0.04 0.24 -0.04 3.15 3.33 2pvsA1 PHE 72 HB3 0.04 -0.06 0.07 -0.04 3.06 3.08 2pvsA1 PHE 72 HD2 0.13 0.00 -0.10 -0.04 7.28 7.27 2pvsA1 PHE 72 HE2 0.09 -0.01 -0.13 -0.04 7.38 7.30 2pvsA1 PHE 72 HZ -0.06 0.00 -0.17 -0.04 7.32 7.05 2pvsA1 ILE 73 H 0.06 0.41 0.42 -0.55 8.25 8.59 2pvsA1 ILE 73 HA -0.01 0.28 0.93 -0.75 4.18 4.63 2pvsA1 ILE 73 HB -0.14 -0.08 0.08 -0.04 1.89 1.71 2pvsA1 ILE 73 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.29 2pvsA1 ILE 73 HG13 -0.06 -0.04 -0.76 -0.04 1.21 0.30 2pvsA1 ILE 73 HG23 -0.16 -0.02 -0.13 -0.04 0.93 0.58 2pvsA1 ILE 73 HD13 -0.10 0.01 -0.17 -0.04 0.88 0.57 2pvsA1 ILE 74 H 0.07 0.89 0.39 -0.55 8.25 9.06 2pvsA1 ILE 74 HA 0.02 0.20 1.18 -0.75 4.18 4.82 2pvsA1 ILE 74 HB 0.06 -0.01 0.17 -0.04 1.89 2.08 2pvsA1 ILE 74 HG12 0.05 -0.02 -0.13 -0.04 1.49 1.35 2pvsA1 ILE 74 HG13 0.07 -0.02 -0.28 -0.04 1.21 0.95 2pvsA1 ILE 74 HG23 0.05 0.06 -0.03 -0.04 0.93 0.97 2pvsA1 ILE 74 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.64 2pvsA1 HIS 75 H -0.07 0.23 0.16 -0.55 8.41 8.19 2pvsA1 HIS 75 HA 0.48 0.03 0.59 -0.75 4.63 4.98 2pvsA1 HIS 75 HB2 0.05 -0.00 0.08 -0.04 3.26 3.34 2pvsA1 HIS 75 HB3 -0.31 0.04 0.01 -0.04 3.20 2.89 2pvsA1 HIS 75 HD2 -0.21 0.04 -0.18 -0.04 6.97 6.57 2pvsA1 HIS 75 HE1 -1.76 0.06 -0.42 -0.04 7.75 5.59 2pvsA1 GLY 76 H 0.52 0.13 0.08 -0.55 8.43 8.62 2pvsA1 GLY 76 HA2 0.62 0.12 0.83 -0.51 4.01 5.07 2pvsA1 GLY 76 HA3 0.38 -0.07 0.47 -0.51 4.01 4.28 2pvsA1 PHE 77 H 0.40 -0.04 0.18 -0.55 8.34 8.33 2pvsA1 PHE 77 HA -0.10 0.06 0.27 -0.75 4.62 4.09 2pvsA1 PHE 77 HB2 0.16 -0.06 0.19 -0.04 3.15 3.40 2pvsA1 PHE 77 HB3 -0.29 0.01 0.09 -0.04 3.06 2.82 2pvsA1 PHE 77 HD2 -0.82 -0.04 0.08 -0.04 7.28 6.46 2pvsA1 PHE 77 HE2 -0.16 0.04 0.01 -0.04 7.38 7.23 2pvsA1 PHE 77 HZ 0.03 -0.00 0.13 -0.04 7.32 7.44 2pvsA1 LEU 78 H -0.71 0.42 0.21 -0.55 8.37 7.74 2pvsA1 LEU 78 HA -0.45 0.03 0.25 -0.75 4.35 3.43 2pvsA1 LEU 78 HB2 -0.60 -0.03 -0.04 -0.04 1.64 0.92 2pvsA1 LEU 78 HB3 -0.29 -0.00 0.16 -0.04 1.64 1.47 2pvsA1 LEU 78 HG -1.64 0.10 0.20 -0.04 1.64 0.25 2pvsA1 LEU 78 HD13 -0.36 -0.02 0.04 -0.04 0.93 0.54 2pvsA1 LEU 78 HD23 -0.26 -0.01 0.11 -0.04 0.89 0.69 2pvsA1 ASP 79 H -0.46 0.18 0.00 -0.55 8.40 7.58 2pvsA1 ASP 79 HA -0.23 0.10 0.64 -0.75 4.63 4.39 2pvsA1 ASP 79 HB2 -0.02 0.31 -0.46 -0.04 2.71 2.50 2pvsA1 ASP 79 HB3 -0.24 -0.02 -0.12 -0.04 2.70 2.27 2pvsA1 LYS 80 H -0.44 0.28 0.19 -0.55 8.42 7.89 2pvsA1 LYS 80 HA -1.01 0.01 0.41 -0.75 4.32 2.99 2pvsA1 LYS 80 HB2 -0.30 -0.14 0.19 -0.04 1.87 1.57 2pvsA1 LYS 80 HB3 -0.36 0.12 -0.18 -0.04 1.79 1.33 2pvsA1 LYS 80 HG2 -0.24 -0.05 -0.15 -0.04 1.46 0.98 2pvsA1 LYS 80 HG3 -0.21 0.09 -0.37 -0.04 1.46 0.92 2pvsA1 LYS 80 HD2 -0.14 -0.05 -0.04 -0.04 1.69 1.42 2pvsA1 LYS 80 HD3 -0.17 -0.03 -0.09 -0.04 1.68 1.34 2pvsA1 LYS 80 HE2 -0.10 -0.07 -0.06 -0.04 2.99 2.73 2pvsA1 LYS 80 HE3 -0.09 0.37 -0.07 -0.04 2.99 3.15 2pvsA1 ALA 81 H -0.20 0.03 0.15 -0.55 8.40 7.83 2pvsA1 ALA 81 HA -0.36 0.14 0.81 -0.75 4.34 4.18 2pvsA1 ALA 81 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.27 2pvsA1 GLU 82 H -0.12 -0.01 0.12 -0.55 8.60 8.03 2pvsA1 GLU 82 HA 0.08 0.05 0.44 -0.75 4.29 4.10 2pvsA1 GLU 82 HB2 -0.07 -0.02 0.14 -0.04 2.09 2.11 2pvsA1 GLU 82 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 2pvsA1 GLU 82 HG2 0.14 0.06 -0.08 -0.04 2.34 2.41 2pvsA1 GLU 82 HG3 0.39 0.01 0.05 -0.04 2.34 2.75 2pvsA1 ASP 83 H 0.04 0.13 0.21 -0.55 8.40 8.23 2pvsA1 ASP 83 HA -0.02 0.04 0.37 -0.75 4.63 4.27 2pvsA1 ASP 83 HB2 -0.00 0.05 -0.24 -0.04 2.71 2.47 2pvsA1 ASP 83 HB3 -0.01 0.01 0.19 -0.04 2.70 2.86 2pvsA1 SER 84 H -0.15 0.25 -0.05 -0.55 8.46 7.97 2pvsA1 SER 84 HA -0.04 0.11 0.08 -0.75 4.49 3.88 2pvsA1 SER 84 HB2 -0.07 -0.14 0.21 -0.04 3.95 3.91 2pvsA1 SER 84 HB3 -0.11 0.21 0.12 -0.04 3.93 4.12 2pvsA1 TRP 85 H -0.03 0.18 0.13 -0.55 7.97 7.71 2pvsA1 TRP 85 HA -0.11 0.03 0.12 -0.75 4.62 3.92 2pvsA1 TRP 85 HB2 -0.33 0.04 0.03 -0.04 3.23 2.93 2pvsA1 TRP 85 HB3 -0.24 0.03 0.10 -0.04 3.23 3.08 2pvsA1 TRP 85 HD1 -0.41 0.01 0.10 -0.04 7.22 6.88 2pvsA1 TRP 85 HE1 -0.36 -0.01 0.05 -0.04 10.20 9.84 2pvsA1 TRP 85 HE3 -0.32 0.01 -0.36 -0.04 7.59 6.88 2pvsA1 TRP 85 HZ2 -0.05 -0.10 0.02 -0.04 7.44 7.27 2pvsA1 TRP 85 HZ3 -0.18 0.02 -0.15 -0.04 7.13 6.79 2pvsA1 TRP 85 HH2 -0.06 -0.01 -0.19 -0.04 7.19 6.89 2pvsA1 PRO 86 HA -0.54 0.09 0.54 -0.51 4.44 4.02 2pvsA1 PRO 86 HB2 -0.47 0.03 0.07 -0.04 2.28 1.86 2pvsA1 PRO 86 HB3 -0.61 0.05 -0.00 -0.04 2.02 1.42 2pvsA1 PRO 86 HG2 -0.86 0.08 0.09 -0.04 2.03 1.30 2pvsA1 PRO 86 HG3 -2.44 -0.00 -0.02 -0.04 2.03 -0.49 2pvsA1 PRO 86 HD2 -0.82 0.14 -0.20 -0.04 3.68 2.75 2pvsA1 PRO 86 HD3 -2.72 0.02 0.09 -0.04 3.65 1.00 2pvsA1 SER 87 H -0.33 0.33 -0.01 -0.55 8.46 7.91 2pvsA1 SER 87 HA -0.44 0.06 0.26 -0.75 4.49 3.61 2pvsA1 SER 87 HB2 -0.29 0.07 0.10 -0.04 3.95 3.78 2pvsA1 SER 87 HB3 -0.12 -0.01 0.09 -0.04 3.93 3.85 2pvsA1 ASP 88 H -0.12 0.41 -0.19 -0.55 8.40 7.95 2pvsA1 ASP 88 HA -0.06 0.08 0.55 -0.75 4.63 4.44 2pvsA1 ASP 88 HB2 -0.00 -0.02 -0.01 -0.04 2.71 2.63 2pvsA1 ASP 88 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 2pvsA1 MET 89 H -0.04 0.53 -0.18 -0.55 8.47 8.24 2pvsA1 MET 89 HA 0.02 -0.00 0.39 -0.75 4.52 4.17 2pvsA1 MET 89 HB2 0.17 0.10 0.18 -0.04 2.15 2.56 2pvsA1 MET 89 HB3 -0.02 0.09 0.10 -0.04 2.03 2.15 2pvsA1 MET 89 HG2 0.05 -0.00 -0.08 -0.04 2.63 2.56 2pvsA1 MET 89 HG3 0.16 -0.03 0.05 -0.04 2.56 2.70 2pvsA1 MET 89 HE3 0.38 -0.01 -0.01 -0.04 2.10 2.42 2pvsA1 CYS 90 H -0.21 0.37 -0.36 -0.55 8.50 7.75 2pvsA1 CYS 90 HA -0.41 0.01 0.49 -0.75 4.58 3.92 2pvsA1 CYS 90 HB2 -0.37 0.24 0.15 -0.04 2.97 2.95 2pvsA1 CYS 90 HB3 -0.35 -0.02 -0.04 -0.04 2.97 2.52 2pvsA1 LYS 91 H -0.12 0.34 -0.07 -0.55 8.42 8.01 2pvsA1 LYS 91 HA 0.36 0.02 0.26 -0.75 4.32 4.21 2pvsA1 LYS 91 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 2pvsA1 LYS 91 HB3 0.03 -0.00 0.05 -0.04 1.79 1.83 2pvsA1 LYS 91 HG2 0.17 -0.01 0.02 -0.04 1.46 1.60 2pvsA1 LYS 91 HG3 0.11 0.03 -0.04 -0.04 1.46 1.52 2pvsA1 LYS 91 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 2pvsA1 LYS 91 HD3 0.06 0.00 -0.09 -0.04 1.68 1.61 2pvsA1 LYS 91 HE2 0.06 0.03 -0.05 -0.04 2.99 2.99 2pvsA1 LYS 91 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 2pvsA1 LYS 92 H -0.04 0.48 -0.15 -0.55 8.42 8.15 2pvsA1 LYS 92 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 2pvsA1 LYS 92 HB2 -0.05 0.13 0.11 -0.04 1.87 2.02 2pvsA1 LYS 92 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.71 2pvsA1 LYS 92 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 2pvsA1 LYS 92 HG3 0.04 -0.07 -0.05 -0.04 1.46 1.33 2pvsA1 LYS 92 HD2 0.04 0.10 -0.00 -0.04 1.69 1.80 2pvsA1 LYS 92 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 2pvsA1 LYS 92 HE2 0.09 0.07 -0.25 -0.04 2.99 2.86 2pvsA1 LYS 92 HE3 0.08 -0.05 -0.10 -0.04 2.99 2.88 2pvsA1 MET 93 H -0.21 0.46 -0.24 -0.55 8.47 7.94 2pvsA1 MET 93 HA -0.16 0.01 0.37 -0.75 4.52 3.98 2pvsA1 MET 93 HB2 -0.46 0.22 0.18 -0.04 2.15 2.04 2pvsA1 MET 93 HB3 -0.22 -0.08 -0.08 -0.04 2.03 1.61 2pvsA1 MET 93 HG2 -0.34 -0.05 -0.01 -0.04 2.63 2.18 2pvsA1 MET 93 HG3 -0.20 0.10 0.05 -0.04 2.56 2.47 2pvsA1 MET 93 HE3 0.11 -0.02 -0.12 -0.04 2.10 2.03 2pvsA1 PHE 94 H -0.30 0.50 -0.17 -0.55 8.34 7.82 2pvsA1 PHE 94 HA 0.02 0.14 0.43 -0.75 4.62 4.46 2pvsA1 PHE 94 HB2 0.01 0.15 0.08 -0.04 3.15 3.35 2pvsA1 PHE 94 HB3 0.02 -0.09 0.12 -0.04 3.06 3.07 2pvsA1 PHE 94 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.17 2pvsA1 PHE 94 HE2 0.00 0.08 -0.13 -0.04 7.38 7.30 2pvsA1 PHE 94 HZ 0.11 -0.02 -0.52 -0.04 7.32 6.85 2pvsA1 GLU 95 H 0.08 0.47 -0.53 -0.55 8.60 8.07 2pvsA1 GLU 95 HA 0.09 0.04 0.73 -0.75 4.29 4.39 2pvsA1 GLU 95 HB2 0.06 0.20 0.15 -0.04 2.09 2.45 2pvsA1 GLU 95 HB3 0.06 -0.10 0.08 -0.04 1.99 1.99 2pvsA1 GLU 95 HG2 0.09 -0.02 -0.07 -0.04 2.34 2.30 2pvsA1 GLU 95 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 2pvsA1 VAL 96 H 0.07 0.38 0.02 -0.55 8.24 8.16 2pvsA1 VAL 96 HA 0.09 0.13 0.83 -0.75 4.13 4.43 2pvsA1 VAL 96 HB 0.16 -0.09 0.16 -0.04 2.12 2.31 2pvsA1 VAL 96 HG13 0.09 0.03 0.02 -0.04 0.97 1.07 2pvsA1 VAL 96 HG23 0.09 0.05 0.04 -0.04 0.95 1.09 2pvsA1 GLU 97 H 0.11 0.42 0.04 -0.55 8.60 8.61 2pvsA1 GLU 97 HA 0.10 0.05 0.50 -0.75 4.29 4.19 2pvsA1 GLU 97 HB2 0.11 -0.06 -0.05 -0.04 2.09 2.05 2pvsA1 GLU 97 HB3 0.14 0.13 -0.02 -0.04 1.99 2.20 2pvsA1 GLU 97 HG2 0.13 0.01 -0.29 -0.04 2.34 2.14 2pvsA1 GLU 97 HG3 0.08 0.12 -0.13 -0.04 2.34 2.37 2pvsA1 LYS 98 H 0.09 0.16 0.11 -0.55 8.42 8.23 2pvsA1 LYS 98 HA 0.13 0.09 0.74 -0.75 4.32 4.53 2pvsA1 LYS 98 HB2 0.06 0.00 0.20 -0.04 1.87 2.09 2pvsA1 LYS 98 HB3 0.05 -0.00 0.04 -0.04 1.79 1.83 2pvsA1 LYS 98 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 2pvsA1 LYS 98 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 2pvsA1 LYS 98 HD2 0.07 0.05 -0.22 -0.04 1.69 1.54 2pvsA1 LYS 98 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 2pvsA1 LYS 98 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2pvsA1 LYS 98 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 2pvsA1 VAL 99 H 0.23 0.20 0.18 -0.55 8.24 8.30 2pvsA1 VAL 99 HA 0.06 0.26 0.88 -0.75 4.13 4.58 2pvsA1 VAL 99 HB 0.08 0.01 -0.47 -0.04 2.12 1.70 2pvsA1 VAL 99 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.69 2pvsA1 VAL 99 HG23 0.05 -0.00 -0.26 -0.04 0.95 0.70 2pvsA1 ASN 100 H -0.02 0.75 0.23 -0.55 8.53 8.94 2pvsA1 ASN 100 HA -0.02 0.12 0.89 -0.75 4.76 5.00 2pvsA1 ASN 100 HB2 -0.24 0.04 0.35 -0.04 2.88 2.98 2pvsA1 ASN 100 HB3 -0.25 -0.08 0.05 -0.04 2.79 2.47 2pvsA1 ASN 100 HD21 -0.51 0.07 0.04 -0.04 7.03 6.59 2pvsA1 ASN 100 HD22 -0.33 0.33 -0.21 -0.04 7.74 7.50 2pvsA1 CYS 101 H 0.18 0.61 0.12 -0.55 8.50 8.86 2pvsA1 CYS 101 HA -0.04 0.18 0.70 -0.75 4.58 4.67 2pvsA1 CYS 101 HB2 -0.04 0.02 -0.01 -0.04 2.97 2.90 2pvsA1 CYS 101 HB3 0.24 -0.07 0.19 -0.04 2.97 3.28 2pvsA1 ILE 102 H -0.25 0.88 0.43 -0.55 8.25 8.76 2pvsA1 ILE 102 HA -0.06 0.24 1.00 -0.75 4.18 4.61 2pvsA1 ILE 102 HB -1.37 0.02 0.07 -0.04 1.89 0.56 2pvsA1 ILE 102 HG12 -0.09 -0.04 -0.19 -0.04 1.49 1.12 2pvsA1 ILE 102 HG13 -0.18 0.02 -0.43 -0.04 1.21 0.58 2pvsA1 ILE 102 HG23 -0.00 -0.04 -0.29 -0.04 0.93 0.56 2pvsA1 ILE 102 HD13 -0.25 0.00 -0.15 -0.04 0.88 0.44 2pvsA1 CYS 103 H 0.02 0.64 0.24 -0.55 8.50 8.85 2pvsA1 CYS 103 HA -0.01 0.13 0.99 -0.75 4.58 4.93 2pvsA1 CYS 103 HB2 0.11 0.03 0.19 -0.04 2.97 3.27 2pvsA1 CYS 103 HB3 -0.04 -0.08 -0.05 -0.04 2.97 2.76 2pvsA1 VAL 104 H 0.07 0.35 0.25 -0.55 8.24 8.36 2pvsA1 VAL 104 HA -0.22 0.22 0.66 -0.75 4.13 4.03 2pvsA1 VAL 104 HB -0.00 -0.05 0.14 -0.04 2.12 2.17 2pvsA1 VAL 104 HG13 -0.34 -0.00 -0.11 -0.04 0.97 0.47 2pvsA1 VAL 104 HG23 0.34 0.01 -0.03 -0.04 0.95 1.24 2pvsA1 ASP 105 H -0.18 0.83 0.48 -0.55 8.40 8.98 2pvsA1 ASP 105 HA 0.14 0.06 0.95 -0.75 4.63 5.03 2pvsA1 ASP 105 HB2 -0.11 0.04 0.06 -0.04 2.71 2.66 2pvsA1 ASP 105 HB3 -0.13 0.08 0.26 -0.04 2.70 2.86 2pvsA1 TRP 106 H 0.23 0.22 -0.00 -0.55 7.97 7.87 2pvsA1 TRP 106 HA -0.03 0.35 0.76 -0.75 4.62 4.94 2pvsA1 TRP 106 HB2 -0.03 0.00 0.05 -0.04 3.23 3.20 2pvsA1 TRP 106 HB3 -0.13 -0.00 -0.17 -0.04 3.23 2.89 2pvsA1 TRP 106 HD1 -0.51 0.01 -0.21 -0.04 7.22 6.46 2pvsA1 TRP 106 HE1 -0.57 0.37 -0.05 -0.04 10.20 9.91 2pvsA1 TRP 106 HE3 -0.01 -0.10 -0.30 -0.04 7.59 7.13 2pvsA1 TRP 106 HZ2 0.03 -0.07 -0.08 -0.04 7.44 7.28 2pvsA1 TRP 106 HZ3 -0.02 0.20 -0.35 -0.04 7.13 6.92 2pvsA1 TRP 106 HH2 0.07 -0.05 -0.18 -0.04 7.19 6.98 2pvsA1 ARG 107 H -0.09 0.14 -0.11 -0.55 8.46 7.85 2pvsA1 ARG 107 HA -0.45 0.21 0.28 -0.75 4.34 3.62 2pvsA1 ARG 107 HB2 -0.36 0.09 0.10 -0.04 1.90 1.68 2pvsA1 ARG 107 HB3 -0.33 -0.12 0.21 -0.04 1.80 1.52 2pvsA1 ARG 107 HG2 -0.48 -0.08 0.08 -0.04 1.67 1.14 2pvsA1 ARG 107 HG3 -0.84 0.07 -0.12 -0.04 1.67 0.74 2pvsA1 ARG 107 HD2 -0.46 0.04 0.00 -0.04 3.22 2.76 2pvsA1 ARG 107 HD3 -0.33 0.03 -0.01 -0.04 3.22 2.86 2pvsA1 HIS 108 H -0.08 0.17 -0.25 -0.55 8.41 7.70 2pvsA1 HIS 108 HA 0.04 0.03 0.33 -0.75 4.63 4.27 2pvsA1 HIS 108 HB2 0.09 0.21 -0.01 -0.04 3.26 3.51 2pvsA1 HIS 108 HB3 0.11 0.08 0.03 -0.04 3.20 3.38 2pvsA1 HIS 108 HD2 0.01 0.10 0.00 -0.04 6.97 7.04 2pvsA1 HIS 108 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2pvsA1 GLY 109 H 0.26 0.29 -0.17 -0.55 8.43 8.28 2pvsA1 GLY 109 HA2 0.33 0.05 0.40 -0.51 4.01 4.28 2pvsA1 GLY 109 HA3 0.43 -0.04 0.28 -0.51 4.01 4.17 2pvsA1 SER 110 H -0.16 0.39 -0.38 -0.55 8.46 7.76 2pvsA1 SER 110 HA 0.03 0.09 0.75 -0.75 4.49 4.61 2pvsA1 SER 110 HB2 -0.52 -0.24 0.03 -0.04 3.95 3.18 2pvsA1 SER 110 HB3 -1.93 0.03 -0.16 -0.04 3.93 1.83 2pvsA1 ARG 111 H -0.02 0.36 -0.21 -0.55 8.46 8.04 2pvsA1 ARG 111 HA -0.14 0.03 0.89 -0.75 4.34 4.37 2pvsA1 ARG 111 HB2 0.10 0.12 0.28 -0.04 1.90 2.36 2pvsA1 ARG 111 HB3 0.04 -0.06 0.09 -0.04 1.80 1.83 2pvsA1 ARG 111 HG2 -0.11 -0.04 0.04 -0.04 1.67 1.51 2pvsA1 ARG 111 HG3 -0.17 0.07 0.02 -0.04 1.67 1.55 2pvsA1 ARG 111 HD2 0.01 0.00 -0.04 -0.04 3.22 3.14 2pvsA1 ARG 111 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2pvsA1 ALA 112 H 0.11 0.47 0.08 -0.55 8.40 8.51 2pvsA1 ALA 112 HA 0.24 0.04 0.31 -0.75 4.34 4.18 2pvsA1 ALA 112 HB3 0.04 0.05 -0.06 -0.04 1.41 1.40 2pvsA1 MET 113 H 0.17 0.13 0.13 -0.55 8.47 8.35 2pvsA1 MET 113 HA 0.22 0.11 0.48 -0.75 4.52 4.58 2pvsA1 MET 113 HB2 0.13 0.07 0.18 -0.04 2.15 2.49 2pvsA1 MET 113 HB3 0.07 -0.17 -0.02 -0.04 2.03 1.88 2pvsA1 MET 113 HG2 0.09 0.02 0.06 -0.04 2.63 2.76 2pvsA1 MET 113 HG3 0.14 -0.01 0.15 -0.04 2.56 2.79 2pvsA1 MET 113 HE3 0.10 0.01 0.03 -0.04 2.10 2.20 2pvsA1 TYR 114 H 0.18 0.17 0.22 -0.55 8.29 8.31 2pvsA1 TYR 114 HA -0.72 0.12 0.30 -0.75 4.56 3.51 2pvsA1 TYR 114 HB2 -0.29 0.03 0.20 -0.04 3.06 2.97 2pvsA1 TYR 114 HB3 -0.12 -0.02 0.17 -0.04 2.98 2.97 2pvsA1 TYR 114 HD2 -0.90 -0.01 -0.01 -0.04 7.15 6.20 2pvsA1 TYR 114 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.78 2pvsA1 THR 115 H 0.03 0.09 -0.04 -0.55 8.28 7.81 2pvsA1 THR 115 HA -0.22 0.16 0.46 -0.75 4.39 4.04 2pvsA1 THR 115 HB -0.05 0.10 0.03 -0.04 4.32 4.36 2pvsA1 THR 115 HG23 0.03 0.02 0.09 -0.04 1.22 1.31 2pvsA1 GLN 116 H -0.08 0.08 -0.41 -0.55 8.47 7.52 2pvsA1 GLN 116 HA -0.16 0.12 0.55 -0.75 4.36 4.11 2pvsA1 GLN 116 HB2 -0.04 -0.11 0.09 -0.04 2.15 2.05 2pvsA1 GLN 116 HB3 -0.34 0.06 -0.07 -0.04 2.02 1.63 2pvsA1 GLN 116 HG2 0.03 -0.00 0.00 -0.04 2.40 2.39 2pvsA1 GLN 116 HG3 0.18 -0.01 0.03 -0.04 2.39 2.55 2pvsA1 GLN 116 HE21 -1.28 -0.17 0.07 -0.04 6.97 5.54 2pvsA1 GLN 116 HE22 -1.33 0.07 -0.12 -0.04 7.69 6.27 2pvsA1 ALA 117 H -0.19 0.46 -0.14 -0.55 8.40 7.99 2pvsA1 ALA 117 HA -0.12 0.10 0.53 -0.75 4.34 4.10 2pvsA1 ALA 117 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 2pvsA1 VAL 118 H -0.39 0.65 -0.02 -0.55 8.24 7.94 2pvsA1 VAL 118 HA -0.05 -0.02 0.42 -0.75 4.13 3.72 2pvsA1 VAL 118 HB -0.29 0.08 0.14 -0.04 2.12 2.00 2pvsA1 VAL 118 HG13 -0.31 0.02 -0.07 -0.04 0.97 0.57 2pvsA1 VAL 118 HG23 -0.59 0.01 0.01 -0.04 0.95 0.34 2pvsA1 GLN 119 H -0.18 0.20 -0.65 -0.55 8.47 7.30 2pvsA1 GLN 119 HA -0.07 0.20 0.74 -0.75 4.36 4.47 2pvsA1 GLN 119 HB2 -0.19 0.15 0.03 -0.04 2.15 2.09 2pvsA1 GLN 119 HB3 -0.14 -0.12 -0.28 -0.04 2.02 1.43 2pvsA1 GLN 119 HG2 -0.08 0.15 -0.08 -0.04 2.40 2.35 2pvsA1 GLN 119 HG3 -0.05 -0.17 -0.44 -0.04 2.39 1.69 2pvsA1 GLN 119 HE21 0.14 0.24 -0.03 -0.04 6.97 7.28 2pvsA1 GLN 119 HE22 -0.00 -0.08 -0.04 -0.04 7.69 7.52 2pvsA1 ASN 120 H -0.26 0.51 0.11 -0.55 8.53 8.34 2pvsA1 ASN 120 HA -0.24 -0.07 0.37 -0.75 4.76 4.07 2pvsA1 ASN 120 HB2 -0.07 0.15 0.14 -0.04 2.88 3.05 2pvsA1 ASN 120 HB3 -0.08 -0.11 0.04 -0.04 2.79 2.60 2pvsA1 ASN 120 HD21 -2.00 -0.10 -0.04 -0.04 7.03 4.85 2pvsA1 ASN 120 HD22 -0.36 0.54 0.15 -0.04 7.74 8.02 2pvsA1 ILE 121 H -0.18 0.69 -0.36 -0.55 8.25 7.85 2pvsA1 ILE 121 HA -0.61 -0.09 0.30 -0.75 4.18 3.03 2pvsA1 ILE 121 HB -0.06 0.11 -0.00 -0.04 1.89 1.90 2pvsA1 ILE 121 HG12 -0.14 -0.09 -0.13 -0.04 1.49 1.09 2pvsA1 ILE 121 HG13 -0.08 -0.13 -0.13 -0.04 1.21 0.82 2pvsA1 ILE 121 HG23 0.06 0.03 -0.19 -0.04 0.93 0.79 2pvsA1 ILE 121 HD13 0.23 -0.00 -0.20 -0.04 0.88 0.86 2pvsA1 ARG 122 H -0.18 0.74 -0.46 -0.55 8.46 8.01 2pvsA1 ARG 122 HA -0.03 0.05 0.25 -0.75 4.34 3.85 2pvsA1 ARG 122 HB2 -0.27 0.01 0.14 -0.04 1.90 1.74 2pvsA1 ARG 122 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 2pvsA1 ARG 122 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2pvsA1 ARG 122 HG3 -0.02 0.08 0.09 -0.04 1.67 1.78 2pvsA1 ARG 122 HD2 0.00 0.07 0.08 -0.04 3.22 3.33 2pvsA1 ARG 122 HD3 -0.19 -0.04 0.11 -0.04 3.22 3.06 2pvsA1 VAL 123 H -0.36 0.21 0.01 -0.55 8.24 7.56 2pvsA1 VAL 123 HA -0.11 0.07 0.54 -0.75 4.13 3.87 2pvsA1 VAL 123 HB -0.26 0.08 0.09 -0.04 2.12 1.99 2pvsA1 VAL 123 HG13 -0.15 -0.04 -0.18 -0.04 0.97 0.57 2pvsA1 VAL 123 HG23 -0.53 0.05 -0.03 -0.04 0.95 0.39 2pvsA1 VAL 124 H -0.29 0.64 -0.25 -0.55 8.24 7.79 2pvsA1 VAL 124 HA -0.20 -0.07 0.22 -0.75 4.13 3.33 2pvsA1 VAL 124 HB -0.73 0.16 0.03 -0.04 2.12 1.55 2pvsA1 VAL 124 HG13 -0.79 -0.02 -0.16 -0.04 0.97 -0.05 2pvsA1 VAL 124 HG23 -0.53 0.01 -0.11 -0.04 0.95 0.28 2pvsA1 GLY 125 H -0.17 0.55 -0.24 -0.55 8.43 8.02 2pvsA1 GLY 125 HA2 -0.08 -0.01 0.42 -0.51 4.01 3.83 2pvsA1 GLY 125 HA3 -0.04 0.11 0.29 -0.51 4.01 3.86 2pvsA1 ALA 126 H 0.03 0.69 0.01 -0.55 8.40 8.58 2pvsA1 ALA 126 HA 0.07 0.04 0.44 -0.75 4.34 4.14 2pvsA1 ALA 126 HB3 0.16 0.03 0.16 -0.04 1.41 1.72 2pvsA1 GLU 127 H 0.05 0.74 -0.15 -0.55 8.60 8.69 2pvsA1 GLU 127 HA 0.13 -0.03 0.29 -0.75 4.29 3.92 2pvsA1 GLU 127 HB2 0.12 0.14 0.03 -0.04 2.09 2.34 2pvsA1 GLU 127 HB3 0.31 -0.10 -0.05 -0.04 1.99 2.11 2pvsA1 GLU 127 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.27 2pvsA1 GLU 127 HG3 -0.01 0.13 -0.09 -0.04 2.34 2.33 2pvsA1 THR 128 H 0.11 0.52 -0.28 -0.55 8.28 8.08 2pvsA1 THR 128 HA 0.22 -0.03 0.53 -0.75 4.39 4.35 2pvsA1 THR 128 HB -0.02 0.17 0.17 -0.04 4.32 4.60 2pvsA1 THR 128 HG23 -0.31 -0.02 -0.15 -0.04 1.22 0.70 2pvsA1 ALA 129 H 0.01 0.75 0.04 -0.55 8.40 8.66 2pvsA1 ALA 129 HA -0.07 -0.02 0.37 -0.75 4.34 3.87 2pvsA1 ALA 129 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 2pvsA1 PHE 130 H 0.16 0.52 -0.34 -0.55 8.34 8.13 2pvsA1 PHE 130 HA -0.04 0.06 0.41 -0.75 4.62 4.30 2pvsA1 PHE 130 HB2 -0.00 0.11 0.03 -0.04 3.15 3.25 2pvsA1 PHE 130 HB3 -0.03 0.06 0.10 -0.04 3.06 3.15 2pvsA1 PHE 130 HD2 -0.04 0.04 -0.11 -0.04 7.28 7.12 2pvsA1 PHE 130 HE2 -0.02 -0.06 -0.21 -0.04 7.38 7.05 2pvsA1 PHE 130 HZ -0.02 0.03 -0.08 -0.04 7.32 7.21 2pvsA1 LEU 131 H -0.01 0.49 -0.09 -0.55 8.37 8.21 2pvsA1 LEU 131 HA -0.19 -0.08 0.38 -0.75 4.35 3.70 2pvsA1 LEU 131 HB2 -0.59 -0.02 0.11 -0.04 1.64 1.10 2pvsA1 LEU 131 HB3 -0.40 0.17 0.10 -0.04 1.64 1.47 2pvsA1 LEU 131 HG -0.17 0.05 -0.22 -0.04 1.64 1.26 2pvsA1 LEU 131 HD13 -0.23 -0.06 -0.19 -0.04 0.93 0.41 2pvsA1 LEU 131 HD23 -0.89 -0.00 -0.14 -0.04 0.89 -0.19 2pvsA1 ILE 132 H -0.17 0.56 -0.29 -0.55 8.25 7.80 2pvsA1 ILE 132 HA -0.05 0.01 0.33 -0.75 4.18 3.71 2pvsA1 ILE 132 HB -0.12 0.11 0.10 -0.04 1.89 1.93 2pvsA1 ILE 132 HG12 -0.22 -0.03 -0.06 -0.04 1.49 1.14 2pvsA1 ILE 132 HG13 -0.44 0.06 -0.05 -0.04 1.21 0.74 2pvsA1 ILE 132 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.71 2pvsA1 ILE 132 HD13 -0.37 -0.02 -0.14 -0.04 0.88 0.31 2pvsA1 GLN 133 H -0.14 0.59 -0.03 -0.55 8.47 8.34 2pvsA1 GLN 133 HA -0.09 -0.00 0.46 -0.75 4.36 3.97 2pvsA1 GLN 133 HB2 -0.23 0.19 0.23 -0.04 2.15 2.31 2pvsA1 GLN 133 HB3 -0.26 -0.06 -0.04 -0.04 2.02 1.61 2pvsA1 GLN 133 HG2 -0.07 0.06 0.06 -0.04 2.40 2.41 2pvsA1 GLN 133 HG3 -0.09 -0.01 0.03 -0.04 2.39 2.28 2pvsA1 GLN 133 HE21 -0.05 -0.00 0.04 -0.04 6.97 6.92 2pvsA1 GLN 133 HE22 -0.11 -0.03 0.02 -0.04 7.69 7.53 2pvsA1 ALA 134 H -0.38 0.74 -0.17 -0.55 8.40 8.05 2pvsA1 ALA 134 HA -0.28 -0.06 0.36 -0.75 4.34 3.61 2pvsA1 ALA 134 HB3 -0.29 0.04 0.13 -0.04 1.41 1.24 2pvsA1 LEU 135 H -0.16 0.63 -0.12 -0.55 8.37 8.18 2pvsA1 LEU 135 HA -0.16 -0.04 0.35 -0.75 4.35 3.74 2pvsA1 LEU 135 HB2 -0.04 0.21 0.05 -0.04 1.64 1.81 2pvsA1 LEU 135 HB3 -0.16 -0.05 -0.03 -0.04 1.64 1.36 2pvsA1 LEU 135 HG -0.19 0.20 0.01 -0.04 1.64 1.62 2pvsA1 LEU 135 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2pvsA1 LEU 135 HD23 -0.64 -0.03 -0.08 -0.04 0.89 0.09 2pvsA1 SER 136 H -0.04 0.43 -0.29 -0.55 8.46 8.01 2pvsA1 SER 136 HA 0.08 0.14 0.71 -0.75 4.49 4.66 2pvsA1 SER 136 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 2pvsA1 SER 136 HB3 -0.02 -0.00 0.25 -0.04 3.93 4.11 2pvsA1 THR 137 H -0.07 0.66 0.17 -0.55 8.28 8.49 2pvsA1 THR 137 HA -0.02 0.05 0.44 -0.75 4.39 4.10 2pvsA1 THR 137 HB -0.05 -0.02 -0.03 -0.04 4.32 4.18 2pvsA1 THR 137 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 2pvsA1 GLN 138 H -0.07 0.63 0.01 -0.55 8.47 8.49 2pvsA1 GLN 138 HA -0.03 0.04 0.29 -0.75 4.36 3.91 2pvsA1 GLN 138 HB2 -0.09 0.32 0.17 -0.04 2.15 2.51 2pvsA1 GLN 138 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 2pvsA1 GLN 138 HG2 -0.05 -0.04 0.04 -0.04 2.40 2.31 2pvsA1 GLN 138 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 2pvsA1 GLN 138 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 2pvsA1 GLN 138 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.58 2pvsA1 LEU 139 H -0.01 0.18 -0.31 -0.55 8.37 7.68 2pvsA1 LEU 139 HA 0.01 0.14 0.88 -0.75 4.35 4.63 2pvsA1 LEU 139 HB2 -0.02 0.16 0.12 -0.04 1.64 1.86 2pvsA1 LEU 139 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 2pvsA1 LEU 139 HG -0.05 -0.00 -0.21 -0.04 1.64 1.33 2pvsA1 LEU 139 HD13 -0.23 -0.02 -0.10 -0.04 0.93 0.54 2pvsA1 LEU 139 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2pvsA1 GLY 140 H 0.03 0.31 -0.09 -0.55 8.43 8.12 2pvsA1 GLY 140 HA2 0.03 0.10 0.37 -0.51 4.01 4.01 2pvsA1 GLY 140 HA3 0.04 -0.02 0.55 -0.51 4.01 4.06 2pvsA1 TYR 141 H 0.16 0.47 0.12 -0.55 8.29 8.49 2pvsA1 TYR 141 HA 0.06 0.11 0.64 -0.75 4.56 4.62 2pvsA1 TYR 141 HB2 0.09 0.02 -0.06 -0.04 3.06 3.07 2pvsA1 TYR 141 HB3 0.05 -0.11 -0.35 -0.04 2.98 2.53 2pvsA1 TYR 141 HD2 0.16 -0.05 -0.19 -0.04 7.15 7.03 2pvsA1 TYR 141 HE2 0.12 0.12 -0.10 -0.04 6.85 6.95 2pvsA1 SER 142 H -0.59 0.18 0.06 -0.55 8.46 7.57 2pvsA1 SER 142 HA -0.03 0.09 0.55 -0.75 4.49 4.35 2pvsA1 SER 142 HB2 -0.09 0.04 -0.00 -0.04 3.95 3.85 2pvsA1 SER 142 HB3 -0.24 0.05 0.06 -0.04 3.93 3.76 2pvsA1 LEU 143 H 0.02 0.18 0.11 -0.55 8.37 8.13 2pvsA1 LEU 143 HA 0.11 0.04 0.36 -0.75 4.35 4.10 2pvsA1 LEU 143 HB2 0.02 0.03 0.02 -0.04 1.64 1.68 2pvsA1 LEU 143 HB3 0.04 -0.01 -0.39 -0.04 1.64 1.24 2pvsA1 LEU 143 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 2pvsA1 LEU 143 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2pvsA1 LEU 143 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 2pvsA1 GLU 144 H 0.01 0.07 -0.14 -0.55 8.60 7.99 2pvsA1 GLU 144 HA 0.04 0.03 0.71 -0.75 4.29 4.32 2pvsA1 GLU 144 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.19 2pvsA1 GLU 144 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 2pvsA1 GLU 144 HG2 0.02 0.13 0.05 -0.04 2.34 2.50 2pvsA1 GLU 144 HG3 0.01 -0.05 0.09 -0.04 2.34 2.35 2pvsA1 ASP 145 H 0.08 0.15 0.24 -0.55 8.40 8.32 2pvsA1 ASP 145 HA 0.05 -0.00 0.43 -0.75 4.63 4.35 2pvsA1 ASP 145 HB2 -0.14 0.13 -0.54 -0.04 2.71 2.12 2pvsA1 ASP 145 HB3 -0.14 -0.03 -0.05 -0.04 2.70 2.44 2pvsA1 VAL 146 H 0.16 0.39 0.26 -0.55 8.24 8.50 2pvsA1 VAL 146 HA 0.31 0.33 1.01 -0.75 4.13 5.03 2pvsA1 VAL 146 HB 0.15 -0.01 0.28 -0.04 2.12 2.50 2pvsA1 VAL 146 HG13 0.21 -0.02 -0.13 -0.04 0.97 0.99 2pvsA1 VAL 146 HG23 0.35 0.04 -0.03 -0.04 0.95 1.26 2pvsA1 HIS 147 H 0.31 0.69 0.46 -0.55 8.41 9.32 2pvsA1 HIS 147 HA 0.09 0.25 0.90 -0.75 4.63 5.11 2pvsA1 HIS 147 HB2 0.09 0.03 -0.03 -0.04 3.26 3.30 2pvsA1 HIS 147 HB3 0.11 -0.05 0.17 -0.04 3.20 3.38 2pvsA1 HIS 147 HD2 0.02 0.17 -0.26 -0.04 6.97 6.86 2pvsA1 HIS 147 HE1 0.13 -0.01 -0.14 -0.04 7.75 7.69 2pvsA1 VAL 148 H 0.25 0.72 0.31 -0.55 8.24 8.98 2pvsA1 VAL 148 HA 0.11 0.06 1.10 -0.75 4.13 4.65 2pvsA1 VAL 148 HB 0.03 0.04 0.19 -0.04 2.12 2.33 2pvsA1 VAL 148 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 2pvsA1 VAL 148 HG23 -0.09 -0.00 -0.14 -0.04 0.95 0.68 2pvsA1 ILE 149 H -0.08 0.86 0.27 -0.55 8.25 8.74 2pvsA1 ILE 149 HA -0.14 0.20 1.03 -0.75 4.18 4.52 2pvsA1 ILE 149 HB -0.15 -0.02 0.21 -0.04 1.89 1.89 2pvsA1 ILE 149 HG12 -0.61 -0.02 -0.09 -0.04 1.49 0.73 2pvsA1 ILE 149 HG13 -0.75 -0.02 -0.14 -0.04 1.21 0.27 2pvsA1 ILE 149 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.49 2pvsA1 ILE 149 HD13 -0.34 0.00 -0.10 -0.04 0.88 0.41 2pvsA1 GLY 150 H -0.05 0.66 0.34 -0.55 8.43 8.84 2pvsA1 GLY 150 HA2 0.12 0.19 0.88 -0.51 4.01 4.69 2pvsA1 GLY 150 HA3 0.00 0.12 -0.23 -0.51 4.01 3.40 2pvsA1 HIS 151 H 0.37 0.71 0.20 -0.55 8.41 9.14 2pvsA1 HIS 151 HA -0.04 0.32 1.02 -0.75 4.63 5.18 2pvsA1 HIS 151 HB2 -0.13 -0.01 0.03 -0.04 3.26 3.12 2pvsA1 HIS 151 HB3 0.40 -0.09 0.16 -0.04 3.20 3.62 2pvsA1 HIS 151 HD2 0.25 -0.15 -0.05 -0.04 6.97 6.98 2pvsA1 HIS 151 HE1 -0.54 0.22 -0.14 -0.04 7.75 7.25 2pvsA1 SER 152 H -0.41 0.70 0.06 -0.55 8.46 8.27 2pvsA1 SER 152 HA -0.07 0.24 0.48 -0.75 4.49 4.39 2pvsA1 SER 152 HB2 -0.41 0.11 -0.07 -0.04 3.95 3.53 2pvsA1 SER 152 HB3 0.16 -0.19 0.20 -0.04 3.93 4.06 2pvsA1 LEU 153 H 0.25 0.07 0.31 -0.55 8.37 8.46 2pvsA1 LEU 153 HA 0.04 0.13 0.55 -0.75 4.35 4.32 2pvsA1 LEU 153 HB2 0.45 -0.16 0.24 -0.04 1.64 2.13 2pvsA1 LEU 153 HB3 0.30 0.11 -0.02 -0.04 1.64 1.98 2pvsA1 LEU 153 HG 0.41 -0.09 0.16 -0.04 1.64 2.09 2pvsA1 LEU 153 HD13 0.24 0.02 -0.05 -0.04 0.93 1.10 2pvsA1 LEU 153 HD23 0.19 0.04 0.02 -0.04 0.89 1.10 2pvsA1 GLY 154 H 0.29 0.18 -0.06 -0.55 8.43 8.29 2pvsA1 GLY 154 HA2 0.09 0.01 0.28 -0.51 4.01 3.89 2pvsA1 GLY 154 HA3 0.20 0.28 0.00 -0.51 4.01 3.98 2pvsA1 ALA 155 H -0.09 0.29 -1.23 -0.55 8.40 6.82 2pvsA1 ALA 155 HA -0.11 0.05 0.40 -0.75 4.34 3.92 2pvsA1 ALA 155 HB3 -0.34 0.05 -0.07 -0.04 1.41 1.01 2pvsA1 HIS 156 H -0.42 0.29 -0.04 -0.55 8.41 7.70 2pvsA1 HIS 156 HA -0.10 -0.01 0.41 -0.75 4.63 4.18 2pvsA1 HIS 156 HB2 -0.36 0.06 0.11 -0.04 3.26 3.03 2pvsA1 HIS 156 HB3 -0.07 0.14 0.04 -0.04 3.20 3.26 2pvsA1 HIS 156 HD2 -1.26 -0.12 0.01 -0.04 6.97 5.55 2pvsA1 HIS 156 HE1 -0.10 0.05 -0.08 -0.04 7.75 7.58 2pvsA1 THR 157 H -0.04 0.49 -0.31 -0.55 8.28 7.87 2pvsA1 THR 157 HA -0.07 0.11 0.45 -0.75 4.39 4.13 2pvsA1 THR 157 HB -0.12 0.09 0.06 -0.04 4.32 4.31 2pvsA1 THR 157 HG23 -0.35 0.01 -0.18 -0.04 1.22 0.65 2pvsA1 ALA 158 H -0.05 0.70 -0.12 -0.55 8.40 8.39 2pvsA1 ALA 158 HA -0.04 -0.03 0.45 -0.75 4.34 3.96 2pvsA1 ALA 158 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.40 2pvsA1 ALA 159 H -0.02 0.41 -0.38 -0.55 8.40 7.87 2pvsA1 ALA 159 HA 0.01 -0.00 0.14 -0.75 4.34 3.74 2pvsA1 ALA 159 HB3 0.05 0.05 -0.09 -0.04 1.41 1.38 2pvsA1 GLU 160 H 0.03 0.28 -0.59 -0.55 8.60 7.78 2pvsA1 GLU 160 HA 0.11 0.14 0.52 -0.75 4.29 4.31 2pvsA1 GLU 160 HB2 0.12 0.09 0.04 -0.04 2.09 2.30 2pvsA1 GLU 160 HB3 0.02 0.08 0.19 -0.04 1.99 2.24 2pvsA1 GLU 160 HG2 0.04 -0.02 0.04 -0.04 2.34 2.37 2pvsA1 GLU 160 HG3 0.05 -0.08 -0.30 -0.04 2.34 1.97 2pvsA1 ALA 161 H -0.01 0.52 0.02 -0.55 8.40 8.38 2pvsA1 ALA 161 HA -0.00 0.02 0.44 -0.75 4.34 4.05 2pvsA1 ALA 161 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 2pvsA1 GLY 162 H -0.00 0.63 -0.16 -0.55 8.43 8.35 2pvsA1 GLY 162 HA2 0.00 -0.08 0.40 -0.51 4.01 3.81 2pvsA1 GLY 162 HA3 0.01 0.20 0.29 -0.51 4.01 4.00 2pvsA1 ARG 163 H 0.04 0.42 -0.30 -0.55 8.46 8.07 2pvsA1 ARG 163 HA 0.04 0.00 0.49 -0.75 4.34 4.12 2pvsA1 ARG 163 HB2 0.06 0.15 0.16 -0.04 1.90 2.23 2pvsA1 ARG 163 HB3 0.08 0.11 0.16 -0.04 1.80 2.11 2pvsA1 ARG 163 HG2 0.06 -0.06 -0.10 -0.04 1.67 1.52 2pvsA1 ARG 163 HG3 0.05 -0.06 0.00 -0.04 1.67 1.63 2pvsA1 ARG 163 HD2 0.09 -0.13 -0.00 -0.04 3.22 3.14 2pvsA1 ARG 163 HD3 0.08 0.12 0.06 -0.04 3.22 3.44 2pvsA1 ARG 164 H 0.04 0.63 -0.04 -0.55 8.46 8.53 2pvsA1 ARG 164 HA 0.02 0.01 0.55 -0.75 4.34 4.17 2pvsA1 ARG 164 HB2 0.02 0.09 0.21 -0.04 1.90 2.18 2pvsA1 ARG 164 HB3 0.02 -0.04 -0.07 -0.04 1.80 1.66 2pvsA1 ARG 164 HG2 0.04 -0.08 0.00 -0.04 1.67 1.60 2pvsA1 ARG 164 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2pvsA1 ARG 164 HD2 0.02 -0.03 0.03 -0.04 3.22 3.21 2pvsA1 ARG 164 HD3 0.05 0.20 0.04 -0.04 3.22 3.47 2pvsA1 LEU 165 H 0.01 0.42 -0.41 -0.55 8.37 7.84 2pvsA1 LEU 165 HA -0.00 0.09 0.60 -0.75 4.35 4.29 2pvsA1 LEU 165 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 2pvsA1 LEU 165 HB3 -0.00 -0.13 0.15 -0.04 1.64 1.62 2pvsA1 LEU 165 HG -0.02 0.16 0.03 -0.04 1.64 1.77 2pvsA1 LEU 165 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 2pvsA1 LEU 165 HD23 -0.03 0.03 0.00 -0.04 0.89 0.85 2pvsA1 GLY 166 H 0.02 0.48 -0.68 -0.55 8.43 7.71 2pvsA1 GLY 166 HA2 0.02 0.08 0.32 -0.51 4.01 3.93 2pvsA1 GLY 166 HA3 0.02 -0.04 0.36 -0.51 4.01 3.84 2pvsA1 GLY 167 H 0.02 0.56 -0.14 -0.55 8.43 8.33 2pvsA1 GLY 167 HA2 0.04 0.11 -0.14 -0.51 4.01 3.50 2pvsA1 GLY 167 HA3 0.04 0.12 0.17 -0.51 4.01 3.82 2pvsA1 ARG 168 H 0.02 0.33 -0.51 -0.55 8.46 7.74 2pvsA1 ARG 168 HA 0.02 0.07 0.36 -0.75 4.34 4.05 2pvsA1 ARG 168 HB2 0.01 0.14 0.07 -0.04 1.90 2.08 2pvsA1 ARG 168 HB3 0.02 -0.18 -0.08 -0.04 1.80 1.51 2pvsA1 ARG 168 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 2pvsA1 ARG 168 HG3 0.01 0.22 0.01 -0.04 1.67 1.88 2pvsA1 ARG 168 HD2 0.01 -0.10 0.00 -0.04 3.22 3.08 2pvsA1 ARG 168 HD3 0.01 -0.06 0.01 -0.04 3.22 3.13 2pvsA1 VAL 169 H 0.02 0.09 -0.11 -0.55 8.24 7.69 2pvsA1 VAL 169 HA 0.05 0.12 0.58 -0.75 4.13 4.13 2pvsA1 VAL 169 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 2pvsA1 VAL 169 HG13 0.02 -0.03 0.05 -0.04 0.97 0.97 2pvsA1 VAL 169 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 2pvsA1 GLY 170 H 0.08 0.38 0.43 -0.55 8.43 8.77 2pvsA1 GLY 170 HA2 0.05 0.06 0.27 -0.51 4.01 3.88 2pvsA1 GLY 170 HA3 0.06 -0.06 0.43 -0.51 4.01 3.93 2pvsA1 ARG 171 H 0.09 0.33 0.12 -0.55 8.46 8.45 2pvsA1 ARG 171 HA 0.05 0.36 0.70 -0.75 4.34 4.70 2pvsA1 ARG 171 HB2 0.04 0.07 -0.14 -0.04 1.90 1.83 2pvsA1 ARG 171 HB3 -0.17 -0.11 0.05 -0.04 1.80 1.53 2pvsA1 ARG 171 HG2 -0.24 -0.10 -0.45 -0.04 1.67 0.84 2pvsA1 ARG 171 HG3 -0.23 0.09 -0.06 -0.04 1.67 1.44 2pvsA1 ARG 171 HD2 -0.07 0.02 -0.11 -0.04 3.22 3.03 2pvsA1 ARG 171 HD3 -1.38 -0.06 -0.14 -0.04 3.22 1.60 2pvsA1 ILE 172 H -0.04 0.61 0.31 -0.55 8.25 8.57 2pvsA1 ILE 172 HA 0.12 0.25 0.89 -0.75 4.18 4.68 2pvsA1 ILE 172 HB -0.01 -0.04 0.01 -0.04 1.89 1.80 2pvsA1 ILE 172 HG12 0.03 0.01 0.00 -0.04 1.49 1.49 2pvsA1 ILE 172 HG13 0.03 -0.02 -0.40 -0.04 1.21 0.78 2pvsA1 ILE 172 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2pvsA1 ILE 172 HD13 0.01 -0.03 -0.31 -0.04 0.88 0.50 2pvsA1 THR 173 H 0.08 0.48 0.19 -0.55 8.28 8.49 2pvsA1 THR 173 HA -0.05 0.35 0.99 -0.75 4.39 4.93 2pvsA1 THR 173 HB -0.06 -0.10 0.11 -0.04 4.32 4.24 2pvsA1 THR 173 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.93 2pvsA1 GLY 174 H -0.10 0.64 0.24 -0.55 8.43 8.66 2pvsA1 GLY 174 HA2 -0.12 0.15 0.88 -0.51 4.01 4.41 2pvsA1 GLY 174 HA3 -0.16 0.01 0.31 -0.51 4.01 3.67 2pvsA1 LEU 175 H -0.09 0.82 0.29 -0.55 8.37 8.84 2pvsA1 LEU 175 HA -0.12 0.05 0.73 -0.75 4.35 4.26 2pvsA1 LEU 175 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 2pvsA1 LEU 175 HB3 -0.03 -0.07 -0.09 -0.04 1.64 1.42 2pvsA1 LEU 175 HG -0.12 0.06 -0.19 -0.04 1.64 1.34 2pvsA1 LEU 175 HD13 -0.13 -0.02 -0.18 -0.04 0.93 0.56 2pvsA1 LEU 175 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.62 2pvsA1 ASP 176 H -0.21 0.68 0.39 -0.55 8.40 8.70 2pvsA1 ASP 176 HA -0.23 0.07 0.48 -0.75 4.63 4.21 2pvsA1 ASP 176 HB2 -0.19 0.02 0.17 -0.04 2.71 2.67 2pvsA1 ASP 176 HB3 -0.42 0.05 0.31 -0.04 2.70 2.60 2pvsA1 PRO 177 HA -0.30 0.05 0.41 -0.51 4.44 4.10 2pvsA1 PRO 177 HB2 -0.17 0.08 -0.09 -0.04 2.28 2.06 2pvsA1 PRO 177 HB3 -0.68 0.01 -0.03 -0.04 2.02 1.28 2pvsA1 PRO 177 HG2 -0.24 0.10 -0.07 -0.04 2.03 1.78 2pvsA1 PRO 177 HG3 -0.29 -0.05 -0.12 -0.04 2.03 1.53 2pvsA1 PRO 177 HD2 -0.35 0.10 0.06 -0.04 3.68 3.45 2pvsA1 PRO 177 HD3 -0.30 0.15 -0.20 -0.04 3.65 3.26 2pvsA1 ALA 178 H -0.08 0.06 -0.04 -0.55 8.40 7.79 2pvsA1 ALA 178 HA 0.16 0.17 0.44 -0.75 4.34 4.35 2pvsA1 ALA 178 HB3 0.20 -0.03 0.03 -0.04 1.41 1.56 2pvsA1 GLY 179 H -0.12 0.67 0.31 -0.55 8.43 8.74 2pvsA1 GLY 179 HA2 0.11 0.02 0.66 -0.51 4.01 4.29 2pvsA1 GLY 179 HA3 -0.00 0.21 0.17 -0.51 4.01 3.87 2pvsA1 PRO 180 HA -0.05 0.01 0.57 -0.51 4.44 4.46 2pvsA1 PRO 180 HB2 -0.27 -0.03 0.12 -0.04 2.28 2.06 2pvsA1 PRO 180 HB3 -0.17 0.04 0.12 -0.04 2.02 1.97 2pvsA1 PRO 180 HG2 -1.05 -0.03 0.16 -0.04 2.03 1.06 2pvsA1 PRO 180 HG3 -0.33 0.11 0.15 -0.04 2.03 1.92 2pvsA1 PRO 180 HD2 -0.76 0.03 0.30 -0.04 3.68 3.20 2pvsA1 PRO 180 HD3 -0.38 0.26 0.25 -0.04 3.65 3.73 2pvsA1 CYS 181 H -0.04 0.13 0.20 -0.55 8.50 8.25 2pvsA1 CYS 181 HA -0.19 -0.01 0.27 -0.75 4.58 3.90 2pvsA1 CYS 181 HB2 -0.30 0.30 0.43 -0.04 2.97 3.35 2pvsA1 CYS 181 HB3 -0.71 0.05 0.10 -0.04 2.97 2.37 2pvsA1 PHE 182 H 0.12 0.36 -0.33 -0.55 8.34 7.93 2pvsA1 PHE 182 HA -0.19 0.24 0.88 -0.75 4.62 4.80 2pvsA1 PHE 182 HB2 -0.17 0.16 -0.09 -0.04 3.15 3.02 2pvsA1 PHE 182 HB3 -0.49 -0.07 -0.09 -0.04 3.06 2.37 2pvsA1 PHE 182 HD2 -0.34 0.11 -0.28 -0.04 7.28 6.73 2pvsA1 PHE 182 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.29 2pvsA1 PHE 182 HZ -0.08 -0.08 0.01 -0.04 7.32 7.13 2pvsA1 GLN 183 H 0.10 0.63 0.24 -0.55 8.47 8.89 2pvsA1 GLN 183 HA 0.08 -0.00 0.40 -0.75 4.36 4.08 2pvsA1 GLN 183 HB2 0.06 0.02 0.18 -0.04 2.15 2.37 2pvsA1 GLN 183 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2pvsA1 GLN 183 HG2 0.02 -0.05 -0.06 -0.04 2.40 2.26 2pvsA1 GLN 183 HG3 0.04 -0.01 0.03 -0.04 2.39 2.42 2pvsA1 GLN 183 HE21 0.06 -0.05 0.30 -0.04 6.97 7.24 2pvsA1 GLN 183 HE22 0.03 -0.07 0.09 -0.04 7.69 7.70 2pvsA1 ASP 184 H 0.03 0.11 0.19 -0.55 8.40 8.18 2pvsA1 ASP 184 HA -0.00 0.03 0.32 -0.75 4.63 4.22 2pvsA1 ASP 184 HB2 -0.01 0.06 -0.34 -0.04 2.71 2.38 2pvsA1 ASP 184 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.83 2pvsA1 GLU 185 H -0.02 0.36 -0.27 -0.55 8.60 8.12 2pvsA1 GLU 185 HA -0.08 0.08 0.71 -0.75 4.29 4.24 2pvsA1 GLU 185 HB2 -0.09 0.16 -0.04 -0.04 2.09 2.08 2pvsA1 GLU 185 HB3 -0.17 0.00 0.05 -0.04 1.99 1.83 2pvsA1 GLU 185 HG2 -0.09 0.09 -0.61 -0.04 2.34 1.69 2pvsA1 GLU 185 HG3 -0.19 0.23 -0.27 -0.04 2.34 2.07 2pvsA1 PRO 186 HA -0.08 0.06 0.48 -0.51 4.44 4.39 2pvsA1 PRO 186 HB2 -0.21 -0.06 0.00 -0.04 2.28 1.97 2pvsA1 PRO 186 HB3 -0.12 0.03 0.08 -0.04 2.02 1.97 2pvsA1 PRO 186 HG2 -0.17 0.04 0.08 -0.04 2.03 1.94 2pvsA1 PRO 186 HG3 -0.11 0.05 0.07 -0.04 2.03 2.00 2pvsA1 PRO 186 HD2 -0.20 0.16 0.17 -0.04 3.68 3.76 2pvsA1 PRO 186 HD3 -0.12 0.13 0.20 -0.04 3.65 3.82 2pvsA1 GLU 187 H -0.06 0.12 0.13 -0.55 8.60 8.24 2pvsA1 GLU 187 HA -0.03 0.15 0.12 -0.75 4.29 3.78 2pvsA1 GLU 187 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 2pvsA1 GLU 187 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 2pvsA1 GLU 187 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 2pvsA1 GLU 187 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.31 2pvsA1 GLU 188 H -0.13 -0.01 -0.45 -0.55 8.60 7.47 2pvsA1 GLU 188 HA -0.02 0.10 0.28 -0.75 4.29 3.89 2pvsA1 GLU 188 HB2 -0.13 -0.09 0.04 -0.04 2.09 1.87 2pvsA1 GLU 188 HB3 -0.32 0.05 -0.05 -0.04 1.99 1.63 2pvsA1 GLU 188 HG2 0.08 -0.00 -0.01 -0.04 2.34 2.37 2pvsA1 GLU 188 HG3 0.09 0.06 0.05 -0.04 2.34 2.50 2pvsA1 VAL 189 H -0.26 0.37 -0.26 -0.55 8.24 7.54 2pvsA1 VAL 189 HA -0.35 0.13 0.42 -0.75 4.13 3.57 2pvsA1 VAL 189 HB -0.40 0.03 0.10 -0.04 2.12 1.81 2pvsA1 VAL 189 HG13 -1.39 -0.02 -0.17 -0.04 0.97 -0.65 2pvsA1 VAL 189 HG23 -0.27 0.07 -0.09 -0.04 0.95 0.62 2pvsA1 ARG 190 H -0.00 0.43 -0.46 -0.55 8.46 7.87 2pvsA1 ARG 190 HA 0.18 0.05 0.68 -0.75 4.34 4.49 2pvsA1 ARG 190 HB2 0.11 -0.12 -0.03 -0.04 1.90 1.81 2pvsA1 ARG 190 HB3 0.06 0.05 -0.38 -0.04 1.80 1.49 2pvsA1 ARG 190 HG2 -0.02 0.09 -0.43 -0.04 1.67 1.27 2pvsA1 ARG 190 HG3 0.04 0.05 -0.48 -0.04 1.67 1.24 2pvsA1 ARG 190 HD2 0.08 0.09 -0.16 -0.04 3.22 3.20 2pvsA1 ARG 190 HD3 0.06 0.08 -0.16 -0.04 3.22 3.16 2pvsA1 LEU 191 H 0.46 0.03 0.04 -0.55 8.37 8.35 2pvsA1 LEU 191 HA 0.06 0.07 0.45 -0.75 4.35 4.17 2pvsA1 LEU 191 HB2 -0.06 -0.05 -0.08 -0.04 1.64 1.41 2pvsA1 LEU 191 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.54 2pvsA1 LEU 191 HG -0.04 0.19 -0.21 -0.04 1.64 1.54 2pvsA1 LEU 191 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 2pvsA1 LEU 191 HD23 -0.12 -0.03 -0.16 -0.04 0.89 0.54 2pvsA1 ASP 192 H 0.01 0.25 0.24 -0.55 8.40 8.35 2pvsA1 ASP 192 HA -0.01 0.16 0.47 -0.75 4.63 4.50 2pvsA1 ASP 192 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 2pvsA1 ASP 192 HB3 0.01 0.18 -0.23 -0.04 2.70 2.62 2pvsA1 PRO 193 HA -0.16 0.02 0.11 -0.51 4.44 3.90 2pvsA1 PRO 193 HB2 -0.18 0.07 -0.08 -0.04 2.28 2.04 2pvsA1 PRO 193 HB3 -0.78 0.03 -0.07 -0.04 2.02 1.16 2pvsA1 PRO 193 HG2 -0.12 0.05 -0.07 -0.04 2.03 1.84 2pvsA1 PRO 193 HG3 -0.18 -0.05 -0.33 -0.04 2.03 1.43 2pvsA1 PRO 193 HD2 -0.05 0.10 0.06 -0.04 3.68 3.75 2pvsA1 PRO 193 HD3 -0.05 0.12 0.02 -0.04 3.65 3.71 2pvsA1 SER 194 H -0.01 0.01 -0.56 -0.55 8.46 7.35 2pvsA1 SER 194 HA 0.05 0.11 0.38 -0.75 4.49 4.27 2pvsA1 SER 194 HB2 0.02 0.00 0.02 -0.04 3.95 3.95 2pvsA1 SER 194 HB3 0.01 -0.09 -0.01 -0.04 3.93 3.80 2pvsA1 ASP 195 H 0.02 0.54 -0.22 -0.55 8.40 8.19 2pvsA1 ASP 195 HA 0.03 0.06 0.01 -0.75 4.63 3.97 2pvsA1 ASP 195 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 2pvsA1 ASP 195 HB3 0.03 -0.08 0.07 -0.04 2.70 2.67 2pvsA1 ALA 196 H 0.08 0.40 -0.38 -0.55 8.40 7.96 2pvsA1 ALA 196 HA 0.06 0.18 0.35 -0.75 4.34 4.17 2pvsA1 ALA 196 HB3 0.05 -0.03 -0.34 -0.04 1.41 1.06 2pvsA1 VAL 197 H 0.07 0.51 0.09 -0.55 8.24 8.36 2pvsA1 VAL 197 HA 0.07 0.06 0.45 -0.75 4.13 3.95 2pvsA1 VAL 197 HB 0.06 0.06 0.20 -0.04 2.12 2.40 2pvsA1 VAL 197 HG13 0.01 -0.04 0.00 -0.04 0.97 0.90 2pvsA1 VAL 197 HG23 0.04 0.03 -0.02 -0.04 0.95 0.95 2pvsA1 PHE 198 H 0.15 0.28 -0.14 -0.55 8.34 8.07 2pvsA1 PHE 198 HA -0.18 0.12 0.69 -0.75 4.62 4.49 2pvsA1 PHE 198 HB2 -0.10 0.03 -0.05 -0.04 3.15 2.99 2pvsA1 PHE 198 HB3 -0.04 0.12 0.20 -0.04 3.06 3.30 2pvsA1 PHE 198 HD2 -0.08 0.03 -0.06 -0.04 7.28 7.13 2pvsA1 PHE 198 HE2 0.06 -0.04 -0.22 -0.04 7.38 7.15 2pvsA1 PHE 198 HZ 0.12 -0.02 -0.21 -0.04 7.32 7.17 2pvsA1 VAL 199 H 0.61 0.20 0.12 -0.55 8.24 8.62 2pvsA1 VAL 199 HA -0.22 0.38 1.09 -0.75 4.13 4.62 2pvsA1 VAL 199 HB -0.03 -0.15 0.16 -0.04 2.12 2.07 2pvsA1 VAL 199 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.64 2pvsA1 VAL 199 HG23 0.03 0.05 -0.20 -0.04 0.95 0.79 2pvsA1 ASP 200 H -0.37 0.60 0.34 -0.55 8.40 8.43 2pvsA1 ASP 200 HA -0.03 0.22 1.03 -0.75 4.63 5.09 2pvsA1 ASP 200 HB2 0.19 0.01 0.02 -0.04 2.71 2.88 2pvsA1 ASP 200 HB3 -0.27 0.03 -0.04 -0.04 2.70 2.38 2pvsA1 VAL 201 H 0.07 0.59 0.31 -0.55 8.24 8.67 2pvsA1 VAL 201 HA -0.11 0.22 1.11 -0.75 4.13 4.59 2pvsA1 VAL 201 HB -0.05 -0.04 0.13 -0.04 2.12 2.12 2pvsA1 VAL 201 HG13 -0.62 0.02 -0.16 -0.04 0.97 0.17 2pvsA1 VAL 201 HG23 -0.10 -0.03 -0.27 -0.04 0.95 0.52 2pvsA1 ILE 202 H -0.15 0.57 0.34 -0.55 8.25 8.45 2pvsA1 ILE 202 HA -0.04 0.25 1.05 -0.75 4.18 4.68 2pvsA1 ILE 202 HB -0.09 -0.10 0.19 -0.04 1.89 1.85 2pvsA1 ILE 202 HG12 -0.22 0.05 -0.04 -0.04 1.49 1.23 2pvsA1 ILE 202 HG13 -0.09 -0.04 -0.33 -0.04 1.21 0.71 2pvsA1 ILE 202 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.70 2pvsA1 ILE 202 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 2pvsA1 HIS 203 H -0.10 0.84 0.28 -0.55 8.41 8.88 2pvsA1 HIS 203 HA -0.12 -0.05 0.93 -0.75 4.63 4.63 2pvsA1 HIS 203 HB2 -0.59 0.06 0.24 -0.04 3.26 2.93 2pvsA1 HIS 203 HB3 -0.06 -0.00 0.02 -0.04 3.20 3.11 2pvsA1 HIS 203 HD2 -0.76 0.13 -0.14 -0.04 6.97 6.16 2pvsA1 HIS 203 HE1 -0.01 0.28 -0.19 -0.04 7.75 7.80 2pvsA1 THR 204 H -0.01 -0.05 0.25 -0.55 8.28 7.92 2pvsA1 THR 204 HA 0.07 0.30 0.99 -0.75 4.39 5.00 2pvsA1 THR 204 HB -0.04 0.06 0.07 -0.04 4.32 4.37 2pvsA1 THR 204 HG23 0.04 -0.02 -0.36 -0.04 1.22 0.84 2pvsA1 ASP 205 H 0.09 -0.09 0.07 -0.55 8.40 7.91 2pvsA1 ASP 205 HA 0.09 0.43 0.85 -0.75 4.63 5.25 2pvsA1 ASP 205 HB2 0.15 0.00 -0.50 -0.04 2.71 2.33 2pvsA1 ASP 205 HB3 0.31 -0.13 0.14 -0.04 2.70 2.98 2pvsA1 SER 206 H 0.13 0.53 -0.23 -0.55 8.46 8.35 2pvsA1 SER 206 HA 0.14 -0.10 -0.37 -0.75 4.49 3.40 2pvsA1 SER 206 HB2 0.18 -0.02 -0.48 -0.04 3.95 3.59 2pvsA1 SER 206 HB3 0.27 0.07 -0.22 -0.04 3.93 4.02 2pvsA1 SER 207 H 0.08 0.42 -0.13 -0.55 8.46 8.28 2pvsA1 SER 207 HA 0.05 0.11 0.37 -0.75 4.49 4.27 2pvsA1 SER 207 HB2 0.04 -0.06 0.14 -0.04 3.95 4.02 2pvsA1 SER 207 HB3 0.05 -0.02 -0.43 -0.04 3.93 3.49 2pvsA1 PRO 208 HA 0.02 0.02 0.61 -0.51 4.44 4.59 2pvsA1 PRO 208 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 2pvsA1 PRO 208 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 2pvsA1 PRO 208 HG2 0.01 0.24 -0.21 -0.04 2.03 2.03 2pvsA1 PRO 208 HG3 0.01 0.02 -0.02 -0.04 2.03 2.01 2pvsA1 PRO 208 HD2 0.03 0.10 0.20 -0.04 3.68 3.96 2pvsA1 PRO 208 HD3 0.03 0.11 0.06 -0.04 3.65 3.81 2pvsA1 ILE 209 H 0.00 0.08 0.08 -0.55 8.25 7.87 2pvsA1 ILE 209 HA -0.01 0.15 0.40 -0.75 4.18 3.96 2pvsA1 ILE 209 HB -0.02 -0.01 -0.02 -0.04 1.89 1.81 2pvsA1 ILE 209 HG12 -0.00 -0.09 0.09 -0.04 1.49 1.44 2pvsA1 ILE 209 HG13 -0.01 0.01 -0.02 -0.04 1.21 1.15 2pvsA1 ILE 209 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2pvsA1 ILE 209 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 2pvsA1 VAL 210 H 0.00 0.12 -0.06 -0.55 8.24 7.76 2pvsA1 VAL 210 HA 0.00 0.06 0.45 -0.75 4.13 3.89 2pvsA1 VAL 210 HB -0.00 -0.03 0.05 -0.04 2.12 2.10 2pvsA1 VAL 210 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 2pvsA1 VAL 210 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.80 2pvsA1 PRO 211 HA 0.01 0.02 0.32 -0.51 4.44 4.27 2pvsA1 PRO 211 HB2 0.01 0.07 -0.15 -0.04 2.28 2.16 2pvsA1 PRO 211 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 2pvsA1 PRO 211 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2pvsA1 PRO 211 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 2pvsA1 PRO 211 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2pvsA1 PRO 211 HD3 0.01 0.08 0.28 -0.04 3.65 3.98 2pvsA1 SER 212 H 0.01 0.10 0.09 -0.55 8.46 8.12 2pvsA1 SER 212 HA 0.01 0.30 0.65 -0.75 4.49 4.69 2pvsA1 SER 212 HB2 0.00 0.07 0.19 -0.04 3.95 4.17 2pvsA1 SER 212 HB3 0.02 -0.08 0.27 -0.04 3.93 4.10 2pvsA1 LEU 213 H 0.02 0.34 0.14 -0.55 8.37 8.33 2pvsA1 LEU 213 HA 0.03 0.12 0.63 -0.75 4.35 4.37 2pvsA1 LEU 213 HB2 0.04 0.09 0.03 -0.04 1.64 1.75 2pvsA1 LEU 213 HB3 0.03 -0.01 0.13 -0.04 1.64 1.74 2pvsA1 LEU 213 HG 0.02 0.17 -0.04 -0.04 1.64 1.75 2pvsA1 LEU 213 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2pvsA1 LEU 213 HD23 0.02 -0.04 -0.33 -0.04 0.89 0.50 2pvsA1 GLY 214 H 0.05 0.19 -0.18 -0.55 8.43 7.94 2pvsA1 GLY 214 HA2 0.08 -0.03 0.43 -0.51 4.01 3.99 2pvsA1 GLY 214 HA3 0.08 0.25 0.29 -0.51 4.01 4.12 2pvsA1 PHE 215 H 0.20 0.14 0.23 -0.55 8.34 8.36 2pvsA1 PHE 215 HA -0.02 0.17 0.67 -0.75 4.62 4.69 2pvsA1 PHE 215 HB2 -0.18 0.02 -0.10 -0.04 3.15 2.84 2pvsA1 PHE 215 HB3 -0.49 0.04 0.01 -0.04 3.06 2.57 2pvsA1 PHE 215 HD2 -0.15 0.03 -0.01 -0.04 7.28 7.11 2pvsA1 PHE 215 HE2 -0.04 -0.03 0.08 -0.04 7.38 7.35 2pvsA1 PHE 215 HZ -0.79 0.00 0.07 -0.04 7.32 6.56 2pvsA1 GLY 216 H 0.20 0.45 0.04 -0.55 8.43 8.58 2pvsA1 GLY 216 HA2 0.17 0.27 0.42 -0.51 4.01 4.36 2pvsA1 GLY 216 HA3 0.16 -0.15 0.09 -0.51 4.01 3.60 2pvsA1 MET 217 H 0.11 0.16 0.04 -0.55 8.47 8.24 2pvsA1 MET 217 HA 0.10 0.15 0.73 -0.75 4.52 4.74 2pvsA1 MET 217 HB2 0.12 0.00 0.02 -0.04 2.15 2.25 2pvsA1 MET 217 HB3 0.17 0.00 -0.09 -0.04 2.03 2.06 2pvsA1 MET 217 HG2 0.12 -0.12 -0.02 -0.04 2.63 2.56 2pvsA1 MET 217 HG3 0.11 0.19 -0.47 -0.04 2.56 2.35 2pvsA1 MET 217 HE3 0.12 -0.01 -0.15 -0.04 2.10 2.02 2pvsA1 SER 218 H 0.10 0.26 0.13 -0.55 8.46 8.41 2pvsA1 SER 218 HA 0.17 0.12 0.57 -0.75 4.49 4.60 2pvsA1 SER 218 HB2 0.04 0.02 -0.10 -0.04 3.95 3.86 2pvsA1 SER 218 HB3 0.07 -0.01 -0.28 -0.04 3.93 3.67 2pvsA1 GLN 219 H 0.11 -0.05 -0.04 -0.55 8.47 7.94 2pvsA1 GLN 219 HA 0.07 0.02 0.31 -0.75 4.36 4.01 2pvsA1 GLN 219 HB2 0.06 -0.05 0.09 -0.04 2.15 2.21 2pvsA1 GLN 219 HB3 0.10 -0.05 0.05 -0.04 2.02 2.08 2pvsA1 GLN 219 HG2 0.08 0.12 -0.46 -0.04 2.40 2.10 2pvsA1 GLN 219 HG3 0.05 0.03 -0.02 -0.04 2.39 2.41 2pvsA1 GLN 219 HE21 0.02 0.06 -0.00 -0.04 6.97 7.00 2pvsA1 GLN 219 HE22 0.03 0.08 -0.02 -0.04 7.69 7.74 2pvsA1 LYS 220 H 0.08 0.10 0.15 -0.55 8.42 8.19 2pvsA1 LYS 220 HA 0.16 0.08 0.57 -0.75 4.32 4.37 2pvsA1 LYS 220 HB2 0.06 -0.01 0.13 -0.04 1.87 2.01 2pvsA1 LYS 220 HB3 0.08 -0.04 -0.01 -0.04 1.79 1.78 2pvsA1 LYS 220 HG2 0.16 0.06 -0.03 -0.04 1.46 1.61 2pvsA1 LYS 220 HG3 0.20 0.06 -0.02 -0.04 1.46 1.67 2pvsA1 LYS 220 HD2 0.02 -0.03 0.05 -0.04 1.69 1.68 2pvsA1 LYS 220 HD3 0.03 -0.03 0.07 -0.04 1.68 1.71 2pvsA1 LYS 220 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 2pvsA1 LYS 220 HE3 0.02 0.13 0.04 -0.04 2.99 3.14 2pvsA1 VAL 221 H 0.11 0.10 0.04 -0.55 8.24 7.94 2pvsA1 VAL 221 HA 0.02 0.18 0.77 -0.75 4.13 4.35 2pvsA1 VAL 221 HB 0.02 0.17 -0.06 -0.04 2.12 2.21 2pvsA1 VAL 221 HG13 0.08 0.01 -0.44 -0.04 0.97 0.59 2pvsA1 VAL 221 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 2pvsA1 GLY 222 H 0.01 0.15 -0.02 -0.55 8.43 8.02 2pvsA1 GLY 222 HA2 -0.11 0.13 0.58 -0.51 4.01 4.10 2pvsA1 GLY 222 HA3 -0.02 0.10 0.16 -0.51 4.01 3.74 2pvsA1 HIS 223 H 0.06 0.55 0.37 -0.55 8.41 8.85 2pvsA1 HIS 223 HA 0.11 -0.01 0.96 -0.75 4.63 4.93 2pvsA1 HIS 223 HB2 0.34 -0.06 0.28 -0.04 3.26 3.78 2pvsA1 HIS 223 HB3 0.23 0.37 0.29 -0.04 3.20 4.04 2pvsA1 HIS 223 HD2 0.10 0.08 -0.07 -0.04 6.97 7.04 2pvsA1 HIS 223 HE1 0.08 0.31 -0.05 -0.04 7.75 8.05 2pvsA1 LEU 224 H 0.25 0.26 0.26 -0.55 8.37 8.59 2pvsA1 LEU 224 HA 0.21 0.34 0.86 -0.75 4.35 5.01 2pvsA1 LEU 224 HB2 0.15 -0.15 0.11 -0.04 1.64 1.71 2pvsA1 LEU 224 HB3 -0.41 0.05 -0.01 -0.04 1.64 1.23 2pvsA1 LEU 224 HG 0.60 -0.03 0.01 -0.04 1.64 2.19 2pvsA1 LEU 224 HD13 0.33 -0.01 -0.05 -0.04 0.93 1.16 2pvsA1 LEU 224 HD23 0.40 0.03 -0.19 -0.04 0.89 1.10 2pvsA1 ASP 225 H 0.04 0.90 0.10 -0.55 8.40 8.90 2pvsA1 ASP 225 HA 0.02 0.09 0.87 -0.75 4.63 4.85 2pvsA1 ASP 225 HB2 0.07 0.10 -0.02 -0.04 2.71 2.83 2pvsA1 ASP 225 HB3 -0.16 0.05 -0.05 -0.04 2.70 2.49 2pvsA1 PHE 226 H 0.17 0.57 0.23 -0.55 8.34 8.76 2pvsA1 PHE 226 HA -0.04 0.22 0.80 -0.75 4.62 4.84 2pvsA1 PHE 226 HB2 -0.13 -0.03 0.22 -0.04 3.15 3.18 2pvsA1 PHE 226 HB3 -0.11 -0.01 -0.04 -0.04 3.06 2.87 2pvsA1 PHE 226 HD2 -0.10 0.11 -0.08 -0.04 7.28 7.17 2pvsA1 PHE 226 HE2 -0.26 0.03 -0.13 -0.04 7.38 6.98 2pvsA1 PHE 226 HZ -0.34 0.04 -0.23 -0.04 7.32 6.75 2pvsA1 PHE 227 H -0.05 0.56 0.21 -0.55 8.34 8.51 2pvsA1 PHE 227 HA -0.01 0.28 0.91 -0.75 4.62 5.04 2pvsA1 PHE 227 HB2 -0.82 -0.00 0.10 -0.04 3.15 2.39 2pvsA1 PHE 227 HB3 -0.12 -0.06 -0.27 -0.04 3.06 2.57 2pvsA1 PHE 227 HD2 -0.38 0.03 -0.09 -0.04 7.28 6.80 2pvsA1 PHE 227 HE2 -0.40 0.05 -0.08 -0.04 7.38 6.91 2pvsA1 PHE 227 HZ -0.53 0.03 -0.14 -0.04 7.32 6.64 2pvsA1 PRO 228 HA 0.00 0.00 0.45 -0.51 4.44 4.39 2pvsA1 PRO 228 HB2 -0.17 0.04 -0.13 -0.04 2.28 1.98 2pvsA1 PRO 228 HB3 -0.22 0.04 -0.07 -0.04 2.02 1.73 2pvsA1 PRO 228 HG2 0.06 0.10 -0.04 -0.04 2.03 2.11 2pvsA1 PRO 228 HG3 -0.09 -0.01 -0.10 -0.04 2.03 1.78 2pvsA1 PRO 228 HD2 -0.00 0.32 0.03 -0.04 3.68 3.98 2pvsA1 PRO 228 HD3 -0.00 0.02 -0.22 -0.04 3.65 3.41 2pvsA1 ASN 229 H 0.06 0.68 0.40 -0.55 8.53 9.12 2pvsA1 ASN 229 HA 0.14 0.03 0.49 -0.75 4.76 4.66 2pvsA1 ASN 229 HB2 0.05 0.15 -0.02 -0.04 2.88 3.01 2pvsA1 ASN 229 HB3 0.09 0.05 0.27 -0.04 2.79 3.16 2pvsA1 ASN 229 HD21 0.07 0.05 -0.07 -0.04 7.03 7.04 2pvsA1 ASN 229 HD22 0.12 0.09 -0.25 -0.04 7.74 7.66 2pvsA1 GLY 230 H -0.22 0.41 -0.13 -0.55 8.43 7.95 2pvsA1 GLY 230 HA2 -0.54 -0.06 0.35 -0.51 4.01 3.25 2pvsA1 GLY 230 HA3 -0.96 0.07 0.50 -0.51 4.01 3.11 2pvsA1 GLY 231 H -0.02 0.45 -0.75 -0.55 8.43 7.56 2pvsA1 GLY 231 HA2 0.19 0.26 0.14 -0.51 4.01 4.10 2pvsA1 GLY 231 HA3 0.30 0.12 0.46 -0.51 4.01 4.38 2pvsA1 LYS 232 H 0.02 0.12 -0.40 -0.55 8.42 7.60 2pvsA1 LYS 232 HA 0.08 0.01 0.32 -0.75 4.32 3.98 2pvsA1 LYS 232 HB2 0.03 -0.03 0.01 -0.04 1.87 1.84 2pvsA1 LYS 232 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 2pvsA1 LYS 232 HG2 0.06 0.17 -0.09 -0.04 1.46 1.55 2pvsA1 LYS 232 HG3 0.04 0.02 -0.08 -0.04 1.46 1.39 2pvsA1 LYS 232 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2pvsA1 LYS 232 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2pvsA1 LYS 232 HE2 0.02 0.00 -0.06 -0.04 2.99 2.92 2pvsA1 LYS 232 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2pvsA1 GLU 233 H 0.02 0.18 -0.04 -0.55 8.60 8.21 2pvsA1 GLU 233 HA 0.04 0.11 0.92 -0.75 4.29 4.60 2pvsA1 GLU 233 HB2 0.05 -0.04 0.06 -0.04 2.09 2.11 2pvsA1 GLU 233 HB3 0.04 0.02 -0.04 -0.04 1.99 1.98 2pvsA1 GLU 233 HG2 0.04 0.28 -0.24 -0.04 2.34 2.37 2pvsA1 GLU 233 HG3 0.04 -0.10 -0.30 -0.04 2.34 1.94 2pvsA1 MET 234 H 0.03 0.10 0.12 -0.55 8.47 8.18 2pvsA1 MET 234 HA 0.09 0.17 0.41 -0.75 4.52 4.43 2pvsA1 MET 234 HB2 0.01 -0.08 -0.09 -0.04 2.15 1.94 2pvsA1 MET 234 HB3 0.12 0.11 -0.04 -0.04 2.03 2.19 2pvsA1 MET 234 HG2 0.02 0.04 0.02 -0.04 2.63 2.67 2pvsA1 MET 234 HG3 -0.03 -0.04 -0.04 -0.04 2.56 2.41 2pvsA1 MET 234 HE3 0.05 0.01 -0.39 -0.04 2.10 1.73 2pvsA1 PRO 235 HA 0.09 -0.05 0.54 -0.51 4.44 4.51 2pvsA1 PRO 235 HB2 0.14 -0.04 -0.06 -0.04 2.28 2.28 2pvsA1 PRO 235 HB3 0.12 0.01 0.10 -0.04 2.02 2.22 2pvsA1 PRO 235 HG2 0.19 0.16 -0.08 -0.04 2.03 2.26 2pvsA1 PRO 235 HG3 0.16 0.16 0.03 -0.04 2.03 2.34 2pvsA1 PRO 235 HD2 0.16 0.08 0.17 -0.04 3.68 4.04 2pvsA1 PRO 235 HD3 0.13 0.15 0.22 -0.04 3.65 4.10 2pvsA1 GLY 236 H 0.07 0.02 0.21 -0.55 8.43 8.19 2pvsA1 GLY 236 HA2 0.07 -0.06 0.33 -0.51 4.01 3.85 2pvsA1 GLY 236 HA3 0.11 0.37 0.87 -0.51 4.01 4.85 2pvsA1 CYS 237 H 0.04 0.12 0.03 -0.55 8.50 8.15 2pvsA1 CYS 237 HA 0.01 0.23 0.98 -0.75 4.58 5.04 2pvsA1 CYS 237 HB2 0.01 0.09 0.18 -0.04 2.97 3.21 2pvsA1 CYS 237 HB3 -0.00 -0.11 0.16 -0.04 2.97 2.98 2pvsA1 LYS 238 H 0.02 0.15 -0.15 -0.55 8.42 7.89 2pvsA1 LYS 238 HA 0.02 0.04 0.18 -0.75 4.32 3.81 2pvsA1 LYS 238 HB2 0.01 0.15 -0.16 -0.04 1.87 1.82 2pvsA1 LYS 238 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 2pvsA1 LYS 238 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 2pvsA1 LYS 238 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.35 2pvsA1 LYS 238 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2pvsA1 LYS 238 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2pvsA1 LYS 238 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2pvsA1 LYS 238 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2pvsA1 GLU 253 HA 0.00 -0.06 0.25 -0.75 4.29 3.73 2pvsA1 GLU 253 HB2 -0.01 0.06 0.08 -0.04 2.09 2.19 2pvsA1 GLU 253 HB3 -0.01 -0.05 -0.03 -0.04 1.99 1.85 2pvsA1 GLU 253 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 2pvsA1 GLU 253 HG3 0.00 -0.18 0.08 -0.04 2.34 2.20 2pvsA1 GLY 254 H 0.01 0.14 0.12 -0.55 8.43 8.14 2pvsA1 GLY 254 HA2 -0.01 0.23 0.82 -0.51 4.01 4.54 2pvsA1 GLY 254 HA3 0.02 0.08 0.41 -0.51 4.01 4.00 2pvsA1 ILE 255 H -0.02 0.17 -0.24 -0.55 8.25 7.61 2pvsA1 ILE 255 HA 0.02 0.09 0.29 -0.75 4.18 3.83 2pvsA1 ILE 255 HB -0.01 0.05 0.06 -0.04 1.89 1.95 2pvsA1 ILE 255 HG12 0.03 0.02 0.04 -0.04 1.49 1.54 2pvsA1 ILE 255 HG13 0.01 -0.09 0.06 -0.04 1.21 1.15 2pvsA1 ILE 255 HG23 0.03 0.01 0.17 -0.04 0.93 1.09 2pvsA1 ILE 255 HD13 0.02 0.02 0.04 -0.04 0.88 0.92 2pvsA1 GLY 256 H -0.14 0.15 -0.61 -0.55 8.43 7.28 2pvsA1 GLY 256 HA2 -0.57 0.10 0.13 -0.51 4.01 3.16 2pvsA1 GLY 256 HA3 -0.36 0.10 0.48 -0.51 4.01 3.71 2pvsA1 GLY 257 H -0.20 0.46 0.14 -0.55 8.43 8.28 2pvsA1 GLY 257 HA2 -0.15 0.07 0.19 -0.51 4.01 3.61 2pvsA1 GLY 257 HA3 -0.05 0.14 0.36 -0.51 4.01 3.95 2pvsA1 PHE 258 H -1.00 0.07 -0.44 -0.55 8.34 6.41 2pvsA1 PHE 258 HA -1.16 0.06 0.42 -0.75 4.62 3.19 2pvsA1 PHE 258 HB2 -0.52 0.01 0.11 -0.04 3.15 2.71 2pvsA1 PHE 258 HB3 -2.33 -0.01 0.09 -0.04 3.06 0.77 2pvsA1 PHE 258 HD2 -0.27 0.02 -0.16 -0.04 7.28 6.83 2pvsA1 PHE 258 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.34 2pvsA1 PHE 258 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 2pvsA1 VAL 259 H -0.63 0.62 -0.18 -0.55 8.24 7.51 2pvsA1 VAL 259 HA 0.04 0.20 0.90 -0.75 4.13 4.51 2pvsA1 VAL 259 HB -0.07 -0.00 -0.03 -0.04 2.12 1.97 2pvsA1 VAL 259 HG13 -0.36 0.01 0.02 -0.04 0.97 0.61 2pvsA1 VAL 259 HG23 -0.00 -0.01 0.14 -0.04 0.95 1.04 2pvsA1 SER 260 H -0.17 0.26 -0.21 -0.55 8.46 7.80 2pvsA1 SER 260 HA -0.08 0.13 0.58 -0.75 4.49 4.36 2pvsA1 SER 260 HB2 -0.04 -0.00 0.15 -0.04 3.95 4.01 2pvsA1 SER 260 HB3 -0.09 0.14 0.17 -0.04 3.93 4.11 2pvsA1 CYS 261 H -0.04 0.19 0.17 -0.55 8.50 8.27 2pvsA1 CYS 261 HA -0.09 0.10 0.19 -0.75 4.58 4.03 2pvsA1 CYS 261 HB2 -0.04 0.04 0.12 -0.04 2.97 3.05 2pvsA1 CYS 261 HB3 -0.03 -0.01 0.17 -0.04 2.97 3.05 2pvsA1 ASN 262 H -0.02 0.10 -0.06 -0.55 8.53 8.00 2pvsA1 ASN 262 HA -0.08 0.09 0.33 -0.75 4.76 4.35 2pvsA1 ASN 262 HB2 0.03 -0.09 0.12 -0.04 2.88 2.90 2pvsA1 ASN 262 HB3 0.03 0.34 0.03 -0.04 2.79 3.14 2pvsA1 ASN 262 HD21 0.02 0.04 0.15 -0.04 7.03 7.20 2pvsA1 ASN 262 HD22 0.02 0.01 0.15 -0.04 7.74 7.88 2pvsA1 HIS 263 H 0.08 0.12 -0.37 -0.55 8.41 7.70 2pvsA1 HIS 263 HA 0.00 -0.03 0.38 -0.75 4.63 4.22 2pvsA1 HIS 263 HB2 0.03 -0.02 0.12 -0.04 3.26 3.35 2pvsA1 HIS 263 HB3 0.01 0.19 -0.00 -0.04 3.20 3.35 2pvsA1 HIS 263 HD2 0.25 0.24 0.05 -0.04 6.97 7.46 2pvsA1 HIS 263 HE1 0.20 0.09 -0.15 -0.04 7.75 7.85 2pvsA1 LEU 264 H -0.11 0.51 -0.20 -0.55 8.37 8.02 2pvsA1 LEU 264 HA -0.67 -0.00 0.19 -0.75 4.35 3.12 2pvsA1 LEU 264 HB2 -0.35 0.08 -0.04 -0.04 1.64 1.29 2pvsA1 LEU 264 HB3 -0.60 -0.09 0.07 -0.04 1.64 0.98 2pvsA1 LEU 264 HG -0.04 0.37 -0.16 -0.04 1.64 1.77 2pvsA1 LEU 264 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 2pvsA1 LEU 264 HD23 0.22 -0.03 -0.03 -0.04 0.89 1.01 2pvsA1 ARG 265 H -0.40 0.30 -0.96 -0.55 8.46 6.85 2pvsA1 ARG 265 HA -0.80 0.02 0.20 -0.75 4.34 3.01 2pvsA1 ARG 265 HB2 -0.38 0.20 0.04 -0.04 1.90 1.73 2pvsA1 ARG 265 HB3 -0.41 0.13 0.02 -0.04 1.80 1.51 2pvsA1 ARG 265 HG2 -0.63 0.01 -0.11 -0.04 1.67 0.90 2pvsA1 ARG 265 HG3 -1.56 -0.12 -0.02 -0.04 1.67 -0.07 2pvsA1 ARG 265 HD2 -0.22 -0.04 -0.19 -0.04 3.22 2.73 2pvsA1 ARG 265 HD3 -0.24 0.10 -0.12 -0.04 3.22 2.91 2pvsA1 SER 266 H -0.44 0.38 -0.21 -0.55 8.46 7.65 2pvsA1 SER 266 HA -0.20 0.06 0.37 -0.75 4.49 3.96 2pvsA1 SER 266 HB2 -0.14 -0.11 -0.05 -0.04 3.95 3.61 2pvsA1 SER 266 HB3 -0.18 0.02 0.05 -0.04 3.93 3.79 2pvsA1 PHE 267 H -0.88 0.30 -0.24 -0.55 8.34 6.96 2pvsA1 PHE 267 HA -0.26 0.07 0.57 -0.75 4.62 4.25 2pvsA1 PHE 267 HB2 -0.69 -0.01 0.06 -0.04 3.15 2.47 2pvsA1 PHE 267 HB3 -1.03 -0.03 0.01 -0.04 3.06 1.97 2pvsA1 PHE 267 HD2 -1.28 -0.03 -0.17 -0.04 7.28 5.76 2pvsA1 PHE 267 HE2 -0.69 -0.01 -0.01 -0.04 7.38 6.63 2pvsA1 PHE 267 HZ -0.44 -0.00 0.02 -0.04 7.32 6.86 2pvsA1 GLU 268 H -0.73 0.31 -0.41 -0.55 8.60 7.22 2pvsA1 GLU 268 HA -0.03 0.07 0.62 -0.75 4.29 4.20 2pvsA1 GLU 268 HB2 -0.82 0.13 0.05 -0.04 2.09 1.41 2pvsA1 GLU 268 HB3 -0.15 0.01 -0.06 -0.04 1.99 1.75 2pvsA1 GLU 268 HG2 -0.17 -0.06 -0.07 -0.04 2.34 2.00 2pvsA1 GLU 268 HG3 -0.83 0.24 0.00 -0.04 2.34 1.71 2pvsA1 TYR 269 H -0.62 0.65 0.00 -0.55 8.29 7.77 2pvsA1 TYR 269 HA -0.42 0.12 0.46 -0.75 4.56 3.97 2pvsA1 TYR 269 HB2 -0.37 0.06 0.07 -0.04 3.06 2.78 2pvsA1 TYR 269 HB3 -0.74 -0.04 -0.09 -0.04 2.98 2.07 2pvsA1 TYR 269 HD2 -0.23 -0.03 -0.13 -0.04 7.15 6.72 2pvsA1 TYR 269 HE2 -0.20 0.05 -0.13 -0.04 6.85 6.52 2pvsA1 TYR 270 H -0.03 0.47 -0.23 -0.55 8.29 7.95 2pvsA1 TYR 270 HA -0.17 -0.03 0.33 -0.75 4.56 3.94 2pvsA1 TYR 270 HB2 -0.09 0.05 0.05 -0.04 3.06 3.03 2pvsA1 TYR 270 HB3 -0.02 0.02 0.07 -0.04 2.98 3.01 2pvsA1 TYR 270 HD2 -0.03 0.03 -0.26 -0.04 7.15 6.85 2pvsA1 TYR 270 HE2 0.07 0.08 -0.24 -0.04 6.85 6.71 2pvsA1 SER 271 H 0.18 0.55 -0.13 -0.55 8.46 8.51 2pvsA1 SER 271 HA 0.14 -0.01 0.31 -0.75 4.49 4.17 2pvsA1 SER 271 HB2 0.15 0.15 0.18 -0.04 3.95 4.39 2pvsA1 SER 271 HB3 0.13 -0.02 -0.07 -0.04 3.93 3.92 2pvsA1 SER 272 H 0.04 0.38 -0.69 -0.55 8.46 7.65 2pvsA1 SER 272 HA 0.15 0.01 0.49 -0.75 4.49 4.39 2pvsA1 SER 272 HB2 0.35 0.05 0.10 -0.04 3.95 4.42 2pvsA1 SER 272 HB3 0.28 0.07 0.15 -0.04 3.93 4.39 2pvsA1 SER 273 H -0.14 0.60 0.03 -0.55 8.46 8.41 2pvsA1 SER 273 HA 0.29 0.15 0.27 -0.75 4.49 4.45 2pvsA1 SER 273 HB2 0.00 0.09 0.10 -0.04 3.95 4.10 2pvsA1 SER 273 HB3 -0.34 0.10 0.09 -0.04 3.93 3.74 2pvsA1 VAL 274 H -0.17 0.43 -0.41 -0.55 8.24 7.54 2pvsA1 VAL 274 HA -0.19 -0.06 0.32 -0.75 4.13 3.44 2pvsA1 VAL 274 HB -0.07 0.26 -0.04 -0.04 2.12 2.23 2pvsA1 VAL 274 HG13 -0.25 -0.01 -0.24 -0.04 0.97 0.43 2pvsA1 VAL 274 HG23 -0.29 0.02 -0.06 -0.04 0.95 0.57 2pvsA1 LEU 275 H 0.09 0.57 -0.29 -0.55 8.37 8.19 2pvsA1 LEU 275 HA 0.10 0.15 0.86 -0.75 4.35 4.71 2pvsA1 LEU 275 HB2 0.10 0.05 0.10 -0.04 1.64 1.84 2pvsA1 LEU 275 HB3 0.08 -0.09 0.08 -0.04 1.64 1.68 2pvsA1 LEU 275 HG 0.04 -0.00 -0.15 -0.04 1.64 1.49 2pvsA1 LEU 275 HD13 0.06 -0.03 0.00 -0.04 0.93 0.92 2pvsA1 LEU 275 HD23 0.05 0.03 -0.01 -0.04 0.89 0.92 2pvsA1 ASN 276 H 0.17 0.45 -0.01 -0.55 8.53 8.60 2pvsA1 ASN 276 HA 0.12 0.16 0.87 -0.75 4.76 5.16 2pvsA1 ASN 276 HB2 0.14 -0.04 0.11 -0.04 2.88 3.05 2pvsA1 ASN 276 HB3 0.14 -0.09 0.07 -0.04 2.79 2.87 2pvsA1 ASN 276 HD21 0.16 -0.05 -0.00 -0.04 7.03 7.10 2pvsA1 ASN 276 HD22 0.26 0.02 -0.10 -0.04 7.74 7.88 2pvsA1 PRO 277 HA 0.17 0.15 0.30 -0.51 4.44 4.54 2pvsA1 PRO 277 HB2 -0.17 -0.07 0.05 -0.04 2.28 2.04 2pvsA1 PRO 277 HB3 -0.75 0.03 0.02 -0.04 2.02 1.28 2pvsA1 PRO 277 HG2 -0.22 0.02 0.02 -0.04 2.03 1.81 2pvsA1 PRO 277 HG3 -0.38 0.15 -0.03 -0.04 2.03 1.72 2pvsA1 PRO 277 HD2 0.03 0.00 0.11 -0.04 3.68 3.78 2pvsA1 PRO 277 HD3 0.06 0.38 -0.40 -0.04 3.65 3.65 2pvsA1 ASP 278 H 0.04 0.13 -0.15 -0.55 8.40 7.87 2pvsA1 ASP 278 HA -0.06 0.19 0.72 -0.75 4.63 4.71 2pvsA1 ASP 278 HB2 0.06 -0.02 0.15 -0.04 2.71 2.86 2pvsA1 ASP 278 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 2pvsA1 GLY 279 H -0.10 0.55 -0.53 -0.55 8.43 7.80 2pvsA1 GLY 279 HA2 -1.30 -0.02 0.41 -0.51 4.01 2.59 2pvsA1 GLY 279 HA3 -0.72 0.07 0.28 -0.51 4.01 3.14 2pvsA1 PHE 280 H -0.17 0.14 -0.53 -0.55 8.34 7.23 2pvsA1 PHE 280 HA -0.27 0.24 0.83 -0.75 4.62 4.67 2pvsA1 PHE 280 HB2 -0.24 0.12 -0.05 -0.04 3.15 2.95 2pvsA1 PHE 280 HB3 -0.26 -0.07 -0.02 -0.04 3.06 2.66 2pvsA1 PHE 280 HD2 -0.23 0.04 -0.12 -0.04 7.28 6.94 2pvsA1 PHE 280 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.17 2pvsA1 PHE 280 HZ 0.18 0.23 -0.07 -0.04 7.32 7.62 2pvsA1 LEU 281 H -0.29 0.25 -0.08 -0.55 8.37 7.70 2pvsA1 LEU 281 HA -0.14 0.15 0.52 -0.75 4.35 4.12 2pvsA1 LEU 281 HB2 -0.17 -0.08 0.11 -0.04 1.64 1.45 2pvsA1 LEU 281 HB3 -0.32 0.06 -0.05 -0.04 1.64 1.29 2pvsA1 LEU 281 HG -0.23 0.14 0.11 -0.04 1.64 1.62 2pvsA1 LEU 281 HD13 -0.07 -0.03 0.05 -0.04 0.93 0.83 2pvsA1 LEU 281 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 2pvsA1 GLY 282 H -0.11 0.64 0.31 -0.55 8.43 8.73 2pvsA1 GLY 282 HA2 0.18 0.11 0.67 -0.51 4.01 4.47 2pvsA1 GLY 282 HA3 0.15 -0.06 0.21 -0.51 4.01 3.81 2pvsA1 TYR 283 H 0.44 0.60 0.30 -0.55 8.29 9.08 2pvsA1 TYR 283 HA 0.21 0.17 0.82 -0.75 4.56 5.02 2pvsA1 TYR 283 HB2 0.42 -0.05 0.14 -0.04 3.06 3.52 2pvsA1 TYR 283 HB3 0.28 0.27 0.03 -0.04 2.98 3.52 2pvsA1 TYR 283 HD2 0.18 0.16 0.02 -0.04 7.15 7.48 2pvsA1 TYR 283 HE2 -0.03 -0.05 0.00 -0.04 6.85 6.74 2pvsA1 PRO 284 HA -0.29 0.24 0.58 -0.51 4.44 4.46 2pvsA1 PRO 284 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 2pvsA1 PRO 284 HB3 -0.24 0.05 0.07 -0.04 2.02 1.85 2pvsA1 PRO 284 HG2 0.14 0.01 0.09 -0.04 2.03 2.23 2pvsA1 PRO 284 HG3 0.28 0.08 0.10 -0.04 2.03 2.45 2pvsA1 PRO 284 HD2 0.23 0.13 0.16 -0.04 3.68 4.16 2pvsA1 PRO 284 HD3 0.21 0.12 0.30 -0.04 3.65 4.24 2pvsA1 CYS 285 H -0.01 0.55 0.25 -0.55 8.50 8.73 2pvsA1 CYS 285 HA 0.11 0.11 0.77 -0.75 4.58 4.82 2pvsA1 CYS 285 HB2 0.43 0.06 -0.29 -0.04 2.97 3.12 2pvsA1 CYS 285 HB3 0.33 0.00 -0.26 -0.04 2.97 3.01 2pvsA1 ALA 286 H 0.06 0.10 0.13 -0.55 8.40 8.14 2pvsA1 ALA 286 HA 0.06 0.18 0.65 -0.75 4.34 4.48 2pvsA1 ALA 286 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2pvsA1 SER 287 H -0.07 0.06 0.04 -0.55 8.46 7.95 2pvsA1 SER 287 HA -0.17 0.31 0.76 -0.75 4.49 4.63 2pvsA1 SER 287 HB2 -0.12 -0.10 0.14 -0.04 3.95 3.83 2pvsA1 SER 287 HB3 -0.07 0.17 -0.08 -0.04 3.93 3.91 2pvsA1 TYR 288 H -0.32 0.24 0.15 -0.55 8.29 7.81 2pvsA1 TYR 288 HA -0.87 0.16 0.65 -0.75 4.56 3.76 2pvsA1 TYR 288 HB2 -0.23 0.12 0.18 -0.04 3.06 3.10 2pvsA1 TYR 288 HB3 -0.14 -0.01 0.11 -0.04 2.98 2.90 2pvsA1 TYR 288 HD2 -0.06 0.01 0.02 -0.04 7.15 7.08 2pvsA1 TYR 288 HE2 0.09 0.06 -0.04 -0.04 6.85 6.91 2pvsA1 ASP 289 H -0.08 0.12 0.00 -0.55 8.40 7.90 2pvsA1 ASP 289 HA -0.14 0.10 0.33 -0.75 4.63 4.17 2pvsA1 ASP 289 HB2 -0.06 -0.05 0.08 -0.04 2.71 2.64 2pvsA1 ASP 289 HB3 -0.06 0.08 -0.09 -0.04 2.70 2.59 2pvsA1 GLU 290 H -0.10 0.03 -0.30 -0.55 8.60 7.69 2pvsA1 GLU 290 HA -0.05 0.10 0.35 -0.75 4.29 3.94 2pvsA1 GLU 290 HB2 -0.05 -0.07 0.02 -0.04 2.09 1.94 2pvsA1 GLU 290 HB3 0.00 0.13 -0.14 -0.04 1.99 1.94 2pvsA1 GLU 290 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 2pvsA1 GLU 290 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 2pvsA1 PHE 291 H -0.02 0.20 -0.51 -0.55 8.34 7.46 2pvsA1 PHE 291 HA -0.05 0.05 0.30 -0.75 4.62 4.17 2pvsA1 PHE 291 HB2 -0.01 0.04 0.01 -0.04 3.15 3.14 2pvsA1 PHE 291 HB3 -0.21 0.11 0.18 -0.04 3.06 3.10 2pvsA1 PHE 291 HD2 -0.10 0.05 -0.13 -0.04 7.28 7.07 2pvsA1 PHE 291 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.15 2pvsA1 PHE 291 HZ 0.06 -0.10 -0.13 -0.04 7.32 7.11 2pvsA1 GLN 292 H -0.17 0.63 0.01 -0.55 8.47 8.39 2pvsA1 GLN 292 HA -0.38 0.02 0.38 -0.75 4.36 3.62 2pvsA1 GLN 292 HB2 -0.20 0.06 0.16 -0.04 2.15 2.13 2pvsA1 GLN 292 HB3 -0.20 -0.01 0.01 -0.04 2.02 1.78 2pvsA1 GLN 292 HG2 -0.70 0.09 -0.02 -0.04 2.40 1.73 2pvsA1 GLN 292 HG3 -0.38 -0.11 -0.12 -0.04 2.39 1.74 2pvsA1 GLN 292 HE21 -0.06 0.02 -0.03 -0.04 6.97 6.86 2pvsA1 GLN 292 HE22 -0.21 -0.04 -0.06 -0.04 7.69 7.34 2pvsA1 GLU 293 H -0.15 0.61 -0.15 -0.55 8.60 8.36 2pvsA1 GLU 293 HA -0.13 0.05 0.41 -0.75 4.29 3.86 2pvsA1 GLU 293 HB2 -0.08 0.03 0.06 -0.04 2.09 2.05 2pvsA1 GLU 293 HB3 -0.07 -0.03 0.12 -0.04 1.99 1.97 2pvsA1 GLU 293 HG2 -0.06 -0.02 0.02 -0.04 2.34 2.23 2pvsA1 GLU 293 HG3 -0.09 -0.05 0.03 -0.04 2.34 2.19 2pvsA1 SER 294 H -0.27 0.40 -1.01 -0.55 8.46 7.03 2pvsA1 SER 294 HA -0.24 0.04 0.27 -0.75 4.49 3.80 2pvsA1 SER 294 HB2 -0.19 0.09 -0.10 -0.04 3.95 3.71 2pvsA1 SER 294 HB3 -0.35 -0.09 0.10 -0.04 3.93 3.55 2pvsA1 LYS 295 H -0.06 0.52 -0.25 -0.55 8.42 8.07 2pvsA1 LYS 295 HA 0.01 0.13 0.63 -0.75 4.32 4.33 2pvsA1 LYS 295 HB2 -0.00 -0.07 0.04 -0.04 1.87 1.80 2pvsA1 LYS 295 HB3 0.00 -0.04 0.17 -0.04 1.79 1.88 2pvsA1 LYS 295 HG2 -0.03 0.07 -0.05 -0.04 1.46 1.41 2pvsA1 LYS 295 HG3 -0.05 0.05 -0.12 -0.04 1.46 1.30 2pvsA1 LYS 295 HD2 -0.03 -0.11 0.01 -0.04 1.69 1.52 2pvsA1 LYS 295 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2pvsA1 LYS 295 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 2pvsA1 LYS 295 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2pvsA1 CYS 296 H 0.07 0.21 -0.80 -0.55 8.50 7.43 2pvsA1 CYS 296 HA 0.14 0.20 0.43 -0.75 4.58 4.59 2pvsA1 CYS 296 HB2 0.10 -0.10 -0.56 -0.04 2.97 2.37 2pvsA1 CYS 296 HB3 0.12 0.02 -0.10 -0.04 2.97 2.97 2pvsA1 PHE 297 H 0.18 0.33 -0.04 -0.55 8.34 8.26 2pvsA1 PHE 297 HA 0.11 0.09 0.65 -0.75 4.62 4.71 2pvsA1 PHE 297 HB2 -0.18 -0.04 -0.36 -0.04 3.15 2.53 2pvsA1 PHE 297 HB3 -0.07 0.12 -0.02 -0.04 3.06 3.05 2pvsA1 PHE 297 HD2 -0.21 0.05 -0.24 -0.04 7.28 6.84 2pvsA1 PHE 297 HE2 -0.05 -0.03 -0.20 -0.04 7.38 7.06 2pvsA1 PHE 297 HZ -0.00 0.01 -0.30 -0.04 7.32 6.98 2pvsA1 PRO 298 HA -0.99 -0.02 0.38 -0.51 4.44 3.30 2pvsA1 PRO 298 HB2 -0.27 0.04 0.16 -0.04 2.28 2.18 2pvsA1 PRO 298 HB3 -0.72 0.00 0.18 -0.04 2.02 1.44 2pvsA1 PRO 298 HG2 -0.08 0.14 -0.07 -0.04 2.03 1.98 2pvsA1 PRO 298 HG3 -0.07 0.00 0.09 -0.04 2.03 2.01 2pvsA1 PRO 298 HD2 0.02 0.11 0.39 -0.04 3.68 4.16 2pvsA1 PRO 298 HD3 0.09 0.05 0.08 -0.04 3.65 3.83 2pvsA1 CYS 299 H -0.08 0.42 0.16 -0.55 8.50 8.45 2pvsA1 CYS 299 HA 0.04 0.05 0.24 -0.75 4.58 4.15 2pvsA1 CYS 299 HB2 -0.07 0.03 -0.01 -0.04 2.97 2.88 2pvsA1 CYS 299 HB3 -0.06 0.06 -0.03 -0.04 2.97 2.90 2pvsA1 PRO 300 HA 0.05 0.08 0.55 -0.51 4.44 4.61 2pvsA1 PRO 300 HB2 0.09 -0.09 -0.11 -0.04 2.28 2.14 2pvsA1 PRO 300 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 2pvsA1 PRO 300 HG2 0.13 0.37 -0.27 -0.04 2.03 2.22 2pvsA1 PRO 300 HG3 0.19 0.04 0.04 -0.04 2.03 2.25 2pvsA1 PRO 300 HD2 0.00 0.02 0.09 -0.04 3.68 3.75 2pvsA1 PRO 300 HD3 0.10 0.15 0.13 -0.04 3.65 3.99 2pvsA1 ALA 301 H 0.03 0.12 0.11 -0.55 8.40 8.11 2pvsA1 ALA 301 HA 0.01 0.11 0.22 -0.75 4.34 3.93 2pvsA1 ALA 301 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2pvsA1 GLU 302 H 0.04 0.04 -0.39 -0.55 8.60 7.74 2pvsA1 GLU 302 HA 0.02 0.12 0.60 -0.75 4.29 4.27 2pvsA1 GLU 302 HB2 0.02 -0.09 0.05 -0.04 2.09 2.02 2pvsA1 GLU 302 HB3 0.02 0.09 0.15 -0.04 1.99 2.21 2pvsA1 GLU 302 HG2 -0.00 0.03 0.09 -0.04 2.34 2.42 2pvsA1 GLU 302 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 2pvsA1 GLY 303 H 0.03 0.31 -0.53 -0.55 8.43 7.69 2pvsA1 GLY 303 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 2pvsA1 GLY 303 HA3 0.07 0.04 0.38 -0.51 4.01 4.00 2pvsA1 CYS 304 H -0.05 0.06 0.14 -0.55 8.50 8.10 2pvsA1 CYS 304 HA -0.08 0.16 0.78 -0.75 4.58 4.69 2pvsA1 CYS 304 HB2 -0.21 -0.12 0.10 -0.04 2.97 2.70 2pvsA1 CYS 304 HB3 -0.27 0.12 0.04 -0.04 2.97 2.82 2pvsA1 PRO 305 HA -0.30 0.09 0.67 -0.51 4.44 4.39 2pvsA1 PRO 305 HB2 -0.32 -0.02 -0.19 -0.04 2.28 1.71 2pvsA1 PRO 305 HB3 -1.57 0.06 0.03 -0.04 2.02 0.50 2pvsA1 PRO 305 HG2 -0.64 -0.12 0.07 -0.04 2.03 1.30 2pvsA1 PRO 305 HG3 -2.17 0.04 -0.04 -0.04 2.03 -0.18 2pvsA1 PRO 305 HD2 -0.34 0.42 0.34 -0.04 3.68 4.07 2pvsA1 PRO 305 HD3 -0.86 0.16 0.13 -0.04 3.65 3.04 2pvsA1 LYS 306 H -0.05 0.22 -0.03 -0.55 8.42 8.00 2pvsA1 LYS 306 HA -0.09 0.04 0.55 -0.75 4.32 4.06 2pvsA1 LYS 306 HB2 0.06 -0.04 -0.16 -0.04 1.87 1.68 2pvsA1 LYS 306 HB3 0.04 0.27 -0.04 -0.04 1.79 2.02 2pvsA1 LYS 306 HG2 -0.03 -0.05 -0.11 -0.04 1.46 1.22 2pvsA1 LYS 306 HG3 -0.02 0.04 -0.11 -0.04 1.46 1.33 2pvsA1 LYS 306 HD2 0.07 0.05 -0.06 -0.04 1.69 1.71 2pvsA1 LYS 306 HD3 -0.03 -0.04 -0.18 -0.04 1.68 1.39 2pvsA1 LYS 306 HE2 -0.02 -0.07 -0.10 -0.04 2.99 2.76 2pvsA1 LYS 306 HE3 0.00 0.06 -0.06 -0.04 2.99 2.96 2pvsA1 MET 307 H -0.20 0.42 -0.03 -0.55 8.47 8.11 2pvsA1 MET 307 HA -1.22 -0.03 0.33 -0.75 4.52 2.85 2pvsA1 MET 307 HB2 -0.60 0.07 0.03 -0.04 2.15 1.60 2pvsA1 MET 307 HB3 -0.31 0.03 -0.02 -0.04 2.03 1.68 2pvsA1 MET 307 HG2 -0.62 -0.08 -0.09 -0.04 2.63 1.80 2pvsA1 MET 307 HG3 -1.68 -0.02 -0.02 -0.04 2.56 0.79 2pvsA1 MET 307 HE3 -0.49 -0.00 -0.17 -0.04 2.10 1.40 2pvsA1 GLY 308 H -0.45 0.07 0.04 -0.55 8.43 7.54 2pvsA1 GLY 308 HA2 -0.25 -0.02 0.22 -0.51 4.01 3.45 2pvsA1 GLY 308 HA3 -0.37 0.14 0.57 -0.51 4.01 3.84 2pvsA1 HIS 309 H -0.41 0.19 -0.01 -0.55 8.41 7.64 2pvsA1 HIS 309 HA -0.16 0.02 0.08 -0.75 4.63 3.81 2pvsA1 HIS 309 HB2 -0.53 -0.03 -0.09 -0.04 3.26 2.57 2pvsA1 HIS 309 HB3 -0.77 0.12 -0.17 -0.04 3.20 2.35 2pvsA1 HIS 309 HD2 -0.91 0.07 -0.11 -0.04 6.97 5.98 2pvsA1 HIS 309 HE1 0.10 -0.03 -0.09 -0.04 7.75 7.69 2pvsA1 TYR 310 H 0.07 0.23 -0.46 -0.55 8.29 7.58 2pvsA1 TYR 310 HA -0.04 0.14 0.55 -0.75 4.56 4.45 2pvsA1 TYR 310 HB2 -0.00 0.10 -0.02 -0.04 3.06 3.11 2pvsA1 TYR 310 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 2pvsA1 TYR 310 HD2 0.04 0.02 -0.07 -0.04 7.15 7.09 2pvsA1 TYR 310 HE2 0.09 0.15 -0.07 -0.04 6.85 6.98 2pvsA1 ALA 311 H 0.01 0.45 -0.47 -0.55 8.40 7.85 2pvsA1 ALA 311 HA 0.09 0.05 0.40 -0.75 4.34 4.13 2pvsA1 ALA 311 HB3 0.20 -0.02 -0.01 -0.04 1.41 1.54 2pvsA1 ASP 312 H 0.06 0.20 -0.43 -0.55 8.40 7.69 2pvsA1 ASP 312 HA -0.29 0.08 0.23 -0.75 4.63 3.89 2pvsA1 ASP 312 HB2 -0.07 0.02 0.07 -0.04 2.71 2.69 2pvsA1 ASP 312 HB3 0.08 -0.02 -0.01 -0.04 2.70 2.71 2pvsA1 GLN 313 H 0.05 0.42 -0.60 -0.55 8.47 7.79 2pvsA1 GLN 313 HA -0.01 0.14 0.69 -0.75 4.36 4.42 2pvsA1 GLN 313 HB2 0.08 0.06 0.00 -0.04 2.15 2.25 2pvsA1 GLN 313 HB3 0.05 -0.05 0.10 -0.04 2.02 2.07 2pvsA1 GLN 313 HG2 0.06 -0.00 -0.20 -0.04 2.40 2.22 2pvsA1 GLN 313 HG3 0.13 0.07 -0.04 -0.04 2.39 2.51 2pvsA1 GLN 313 HE21 0.20 -0.01 -0.03 -0.04 6.97 7.09 2pvsA1 GLN 313 HE22 0.17 0.00 -0.06 -0.04 7.69 7.76 2pvsA1 PHE 314 H 0.09 0.34 -0.16 -0.55 8.34 8.05 2pvsA1 PHE 314 HA -0.05 0.06 0.35 -0.75 4.62 4.23 2pvsA1 PHE 314 HB2 -0.04 -0.03 0.12 -0.04 3.15 3.16 2pvsA1 PHE 314 HB3 -0.11 -0.03 0.08 -0.04 3.06 2.96 2pvsA1 PHE 314 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.06 2pvsA1 PHE 314 HE2 0.13 0.13 -0.11 -0.04 7.38 7.48 2pvsA1 PHE 314 HZ 0.18 -0.04 -0.06 -0.04 7.32 7.36 2pvsA1 LYS 315 H -0.11 0.23 0.17 -0.55 8.42 8.15 2pvsA1 LYS 315 HA -0.22 -0.00 0.46 -0.75 4.32 3.81 2pvsA1 LYS 315 HB2 -0.21 0.12 0.21 -0.04 1.87 1.95 2pvsA1 LYS 315 HB3 -0.16 -0.06 0.05 -0.04 1.79 1.57 2pvsA1 LYS 315 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.37 2pvsA1 LYS 315 HG3 -0.03 0.08 0.14 -0.04 1.46 1.61 2pvsA1 LYS 315 HD2 -0.01 0.30 0.11 -0.04 1.69 2.05 2pvsA1 LYS 315 HD3 -0.04 -0.09 0.05 -0.04 1.68 1.55 2pvsA1 LYS 315 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 2pvsA1 LYS 315 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2pvsA1 GLY 316 H -0.25 0.14 0.22 -0.55 8.43 8.01 2pvsA1 GLY 316 HA2 -0.18 -0.02 0.36 -0.51 4.01 3.66 2pvsA1 GLY 316 HA3 -0.25 0.14 0.55 -0.51 4.01 3.94 2pvsA1 LYS 317 H -0.33 0.41 -0.15 -0.55 8.42 7.79 2pvsA1 LYS 317 HA 0.13 0.08 0.22 -0.75 4.32 4.00 2pvsA1 LYS 317 HB2 -0.06 -0.06 -0.00 -0.04 1.87 1.71 2pvsA1 LYS 317 HB3 -0.10 0.18 0.03 -0.04 1.79 1.86 2pvsA1 LYS 317 HG2 -0.35 -0.11 0.02 -0.04 1.46 0.98 2pvsA1 LYS 317 HG3 -0.53 -0.00 -0.33 -0.04 1.46 0.56 2pvsA1 LYS 317 HD2 -2.48 -0.09 -0.10 -0.04 1.69 -1.02 2pvsA1 LYS 317 HD3 -0.69 0.04 -0.05 -0.04 1.68 0.93 2pvsA1 LYS 317 HE2 -0.41 -0.06 -0.04 -0.04 2.99 2.44 2pvsA1 LYS 317 HE3 -0.45 0.04 0.02 -0.04 2.99 2.55 2pvsA1 THR 318 H -0.15 0.00 -0.32 -0.55 8.28 7.27 2pvsA1 THR 318 HA -0.18 0.21 0.84 -0.75 4.39 4.51 2pvsA1 THR 318 HB -0.13 0.02 0.11 -0.04 4.32 4.28 2pvsA1 THR 318 HG23 -0.37 0.01 0.07 -0.04 1.22 0.89 2pvsA1 SER 319 H -0.03 0.42 -0.35 -0.55 8.46 7.95 2pvsA1 SER 319 HA -0.00 0.03 0.28 -0.75 4.49 4.04 2pvsA1 SER 319 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.95 2pvsA1 SER 319 HB3 -0.06 -0.12 0.16 -0.04 3.93 3.86 2pvsA1 ALA 320 H 0.12 0.31 -0.26 -0.55 8.40 8.03 2pvsA1 ALA 320 HA 0.08 0.06 0.59 -0.75 4.34 4.32 2pvsA1 ALA 320 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 2pvsA1 VAL 321 H 0.07 0.07 0.13 -0.55 8.24 7.97 2pvsA1 VAL 321 HA 0.07 0.21 1.11 -0.75 4.13 4.77 2pvsA1 VAL 321 HB -0.05 0.02 0.09 -0.04 2.12 2.14 2pvsA1 VAL 321 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.79 2pvsA1 VAL 321 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2pvsA1 GLU 322 H 0.01 0.79 0.43 -0.55 8.60 9.29 2pvsA1 GLU 322 HA 0.04 -0.08 0.16 -0.75 4.29 3.65 2pvsA1 GLU 322 HB2 0.02 0.11 -0.27 -0.04 2.09 1.91 2pvsA1 GLU 322 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 2pvsA1 GLU 322 HG2 0.02 -0.06 -0.17 -0.04 2.34 2.08 2pvsA1 GLU 322 HG3 -0.00 -0.06 -0.15 -0.04 2.34 2.08 2pvsA1 GLN 323 H 0.11 0.66 -0.25 -0.55 8.47 8.44 2pvsA1 GLN 323 HA -0.05 -0.00 0.51 -0.75 4.36 4.06 2pvsA1 GLN 323 HB2 0.33 -0.01 0.19 -0.04 2.15 2.62 2pvsA1 GLN 323 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 2pvsA1 GLN 323 HG2 0.08 -0.07 -0.07 -0.04 2.40 2.30 2pvsA1 GLN 323 HG3 0.16 0.14 -0.20 -0.04 2.39 2.44 2pvsA1 GLN 323 HE21 0.20 0.06 -0.02 -0.04 6.97 7.17 2pvsA1 GLN 323 HE22 0.23 0.29 -0.01 -0.04 7.69 8.15 2pvsA1 THR 324 H -0.21 0.12 0.26 -0.55 8.28 7.90 2pvsA1 THR 324 HA -0.07 0.21 0.80 -0.75 4.39 4.57 2pvsA1 THR 324 HB -0.08 -0.03 0.24 -0.04 4.32 4.41 2pvsA1 THR 324 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.94 2pvsA1 PHE 325 H -0.09 0.52 0.34 -0.55 8.34 8.55 2pvsA1 PHE 325 HA 0.00 0.23 0.92 -0.75 4.62 5.03 2pvsA1 PHE 325 HB2 -0.48 -0.10 -0.08 -0.04 3.15 2.45 2pvsA1 PHE 325 HB3 -0.10 -0.06 -0.23 -0.04 3.06 2.62 2pvsA1 PHE 325 HD2 -0.33 0.00 -0.48 -0.04 7.28 6.43 2pvsA1 PHE 325 HE2 -0.14 0.04 -0.11 -0.04 7.38 7.13 2pvsA1 PHE 325 HZ 0.10 0.03 -0.13 -0.04 7.32 7.28 2pvsA1 PHE 326 H 0.32 0.80 0.34 -0.55 8.34 9.25 2pvsA1 PHE 326 HA 0.02 0.12 0.96 -0.75 4.62 4.97 2pvsA1 PHE 326 HB2 -0.20 0.05 0.02 -0.04 3.15 2.98 2pvsA1 PHE 326 HB3 -0.51 -0.05 0.06 -0.04 3.06 2.52 2pvsA1 PHE 326 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 2pvsA1 PHE 326 HE2 -0.14 0.14 -0.35 -0.04 7.38 6.99 2pvsA1 PHE 326 HZ -0.34 0.05 -0.16 -0.04 7.32 6.83 2pvsA1 LEU 327 H -0.06 0.28 0.26 -0.55 8.37 8.30 2pvsA1 LEU 327 HA 0.03 0.12 0.60 -0.75 4.35 4.34 2pvsA1 LEU 327 HB2 0.15 0.11 0.11 -0.04 1.64 1.97 2pvsA1 LEU 327 HB3 0.18 0.13 -0.15 -0.04 1.64 1.76 2pvsA1 LEU 327 HG 0.02 -0.12 -0.32 -0.04 1.64 1.17 2pvsA1 LEU 327 HD13 0.02 0.05 -0.31 -0.04 0.93 0.65 2pvsA1 LEU 327 HD23 0.08 -0.02 -0.29 -0.04 0.89 0.62 2pvsA1 ASN 328 H 0.25 0.24 0.15 -0.55 8.53 8.63 2pvsA1 ASN 328 HA 0.17 0.05 0.84 -0.75 4.76 5.06 2pvsA1 ASN 328 HB2 0.25 -0.04 0.03 -0.04 2.88 3.08 2pvsA1 ASN 328 HB3 0.19 0.12 -0.00 -0.04 2.79 3.05 2pvsA1 ASN 328 HD21 0.27 0.01 -0.06 -0.04 7.03 7.20 2pvsA1 ASN 328 HD22 0.20 -0.00 -0.09 -0.04 7.74 7.82 2pvsA1 THR 329 H 0.10 0.15 0.14 -0.55 8.28 8.13 2pvsA1 THR 329 HA 0.03 0.24 0.92 -0.75 4.39 4.82 2pvsA1 THR 329 HB 0.14 0.20 0.12 -0.04 4.32 4.74 2pvsA1 THR 329 HG23 -0.41 -0.04 -0.21 -0.04 1.22 0.52 2pvsA1 GLY 330 H 0.18 0.65 -0.06 -0.55 8.43 8.66 2pvsA1 GLY 330 HA2 0.18 0.03 0.49 -0.51 4.01 4.20 2pvsA1 GLY 330 HA3 0.20 -0.00 0.23 -0.51 4.01 3.93 2pvsA1 GLU 331 H 0.17 0.06 0.14 -0.55 8.60 8.42 2pvsA1 GLU 331 HA 0.29 0.45 0.71 -0.75 4.29 4.98 2pvsA1 GLU 331 HB2 0.14 -0.04 -0.19 -0.04 2.09 1.95 2pvsA1 GLU 331 HB3 0.14 -0.02 -0.06 -0.04 1.99 2.01 2pvsA1 GLU 331 HG2 0.09 -0.03 -0.01 -0.04 2.34 2.35 2pvsA1 GLU 331 HG3 0.08 -0.01 -0.12 -0.04 2.34 2.25 2pvsA1 SER 332 H 0.06 0.10 -0.04 -0.55 8.46 8.04 2pvsA1 SER 332 HA -0.24 0.23 0.68 -0.75 4.49 4.40 2pvsA1 SER 332 HB2 -0.09 -0.03 0.04 -0.04 3.95 3.83 2pvsA1 SER 332 HB3 0.01 0.13 -0.21 -0.04 3.93 3.82 2pvsA1 GLY 333 H -0.38 0.19 0.09 -0.55 8.43 7.78 2pvsA1 GLY 333 HA2 -0.21 0.07 0.34 -0.51 4.01 3.69 2pvsA1 GLY 333 HA3 -0.19 0.00 0.45 -0.51 4.01 3.76 2pvsA1 GLN 334 H -0.10 0.13 0.28 -0.55 8.47 8.23 2pvsA1 GLN 334 HA 0.07 0.17 0.58 -0.75 4.36 4.43 2pvsA1 GLN 334 HB2 0.07 -0.03 0.15 -0.04 2.15 2.31 2pvsA1 GLN 334 HB3 0.13 0.04 0.08 -0.04 2.02 2.24 2pvsA1 GLN 334 HG2 0.02 -0.08 0.06 -0.04 2.40 2.36 2pvsA1 GLN 334 HG3 0.08 0.03 0.04 -0.04 2.39 2.50 2pvsA1 GLN 334 HE21 0.05 0.04 -0.05 -0.04 6.97 6.97 2pvsA1 GLN 334 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.55 2pvsA1 PHE 335 H -0.14 0.30 -0.09 -0.55 8.34 7.86 2pvsA1 PHE 335 HA 0.17 -0.08 0.10 -0.75 4.62 4.05 2pvsA1 PHE 335 HB2 0.49 0.25 -0.07 -0.04 3.15 3.79 2pvsA1 PHE 335 HB3 0.47 -0.01 0.02 -0.04 3.06 3.50 2pvsA1 PHE 335 HD2 0.18 0.15 -0.49 -0.04 7.28 7.08 2pvsA1 PHE 335 HE2 0.01 0.10 -0.24 -0.04 7.38 7.21 2pvsA1 PHE 335 HZ -0.04 -0.04 -0.11 -0.04 7.32 7.09 2pvsA1 THR 336 H 0.10 -0.07 -0.41 -0.55 8.28 7.34 2pvsA1 THR 336 HA -0.81 0.19 0.34 -0.75 4.39 3.36 2pvsA1 THR 336 HB -0.42 0.01 0.11 -0.04 4.32 3.97 2pvsA1 THR 336 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.07 2pvsA1 SER 337 H -0.73 0.70 0.40 -0.55 8.46 8.28 2pvsA1 SER 337 HA 0.24 0.18 0.48 -0.75 4.49 4.63 2pvsA1 SER 337 HB2 0.09 -0.02 -0.24 -0.04 3.95 3.75 2pvsA1 SER 337 HB3 -0.05 0.16 0.03 -0.04 3.93 4.02 2pvsA1 TRP 338 H 0.34 0.28 0.05 -0.55 7.97 8.10 2pvsA1 TRP 338 HA 0.04 0.15 0.87 -0.75 4.62 4.93 2pvsA1 TRP 338 HB2 0.14 0.05 -0.00 -0.04 3.23 3.38 2pvsA1 TRP 338 HB3 -0.04 -0.06 -0.04 -0.04 3.23 3.06 2pvsA1 TRP 338 HD1 -0.06 -0.09 0.02 -0.04 7.22 7.04 2pvsA1 TRP 338 HE1 -0.03 -0.02 -0.04 -0.04 10.20 10.06 2pvsA1 TRP 338 HE3 0.03 0.12 -0.51 -0.04 7.59 7.19 2pvsA1 TRP 338 HZ2 -0.03 -0.05 -0.22 -0.04 7.44 7.10 2pvsA1 TRP 338 HZ3 0.02 0.14 -0.29 -0.04 7.13 6.96 2pvsA1 TRP 338 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.06 2pvsA1 ARG 339 H 0.21 0.17 0.17 -0.55 8.46 8.45 2pvsA1 ARG 339 HA 0.14 0.23 0.55 -0.75 4.34 4.51 2pvsA1 ARG 339 HB2 0.15 0.01 0.15 -0.04 1.90 2.16 2pvsA1 ARG 339 HB3 0.25 -0.07 0.09 -0.04 1.80 2.02 2pvsA1 ARG 339 HG2 -0.14 0.01 -0.07 -0.04 1.67 1.42 2pvsA1 ARG 339 HG3 -0.05 0.11 0.07 -0.04 1.67 1.76 2pvsA1 ARG 339 HD2 0.14 -0.07 -0.04 -0.04 3.22 3.20 2pvsA1 ARG 339 HD3 -0.10 0.02 -0.06 -0.04 3.22 3.05 2pvsA1 TYR 340 H 0.18 0.69 0.53 -0.55 8.29 9.14 2pvsA1 TYR 340 HA 0.27 0.18 0.99 -0.75 4.56 5.24 2pvsA1 TYR 340 HB2 -0.00 -0.06 0.11 -0.04 3.06 3.07 2pvsA1 TYR 340 HB3 0.07 0.09 -0.00 -0.04 2.98 3.09 2pvsA1 TYR 340 HD2 0.10 0.08 -0.11 -0.04 7.15 7.18 2pvsA1 TYR 340 HE2 0.05 0.00 -0.04 -0.04 6.85 6.81 2pvsA1 LYS 341 H 0.22 0.47 0.26 -0.55 8.42 8.81 2pvsA1 LYS 341 HA -0.23 0.12 0.80 -0.75 4.32 4.26 2pvsA1 LYS 341 HB2 -0.52 0.01 0.07 -0.04 1.87 1.38 2pvsA1 LYS 341 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2pvsA1 LYS 341 HG2 -0.18 -0.04 -0.06 -0.04 1.46 1.14 2pvsA1 LYS 341 HG3 -0.55 0.01 -0.01 -0.04 1.46 0.87 2pvsA1 LYS 341 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 2pvsA1 LYS 341 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.49 2pvsA1 LYS 341 HE2 -0.16 -0.02 -0.04 -0.04 2.99 2.73 2pvsA1 LYS 341 HE3 -0.27 0.03 -0.01 -0.04 2.99 2.69 2pvsA1 VAL 342 H -0.03 0.42 0.21 -0.55 8.24 8.29 2pvsA1 VAL 342 HA 0.09 0.22 1.09 -0.75 4.13 4.77 2pvsA1 VAL 342 HB 0.05 0.14 0.07 -0.04 2.12 2.33 2pvsA1 VAL 342 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.77 2pvsA1 VAL 342 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.64 2pvsA1 SER 343 H 0.08 0.36 0.17 -0.55 8.46 8.52 2pvsA1 SER 343 HA 0.04 0.27 1.09 -0.75 4.49 5.14 2pvsA1 SER 343 HB2 0.06 0.01 0.23 -0.04 3.95 4.20 2pvsA1 SER 343 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 2pvsA1 VAL 344 H 0.07 0.38 0.20 -0.55 8.24 8.35 2pvsA1 VAL 344 HA 0.02 0.20 0.96 -0.75 4.13 4.56 2pvsA1 VAL 344 HB 0.09 -0.03 -0.05 -0.04 2.12 2.09 2pvsA1 VAL 344 HG13 0.15 -0.01 -0.02 -0.04 0.97 1.05 2pvsA1 VAL 344 HG23 -0.07 -0.01 -0.22 -0.04 0.95 0.61 2pvsA1 THR 345 H -0.03 0.77 0.36 -0.55 8.28 8.83 2pvsA1 THR 345 HA -0.02 0.15 0.89 -0.75 4.39 4.66 2pvsA1 THR 345 HB -0.03 0.07 0.03 -0.04 4.32 4.35 2pvsA1 THR 345 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.07 2pvsA1 LEU 346 H -0.03 0.62 0.11 -0.55 8.37 8.53 2pvsA1 LEU 346 HA -0.14 0.08 0.37 -0.75 4.35 3.91 2pvsA1 LEU 346 HB2 -0.01 0.33 0.15 -0.04 1.64 2.07 2pvsA1 LEU 346 HB3 -0.05 -0.11 -0.10 -0.04 1.64 1.34 2pvsA1 LEU 346 HG -0.03 0.10 -0.03 -0.04 1.64 1.64 2pvsA1 LEU 346 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.75 2pvsA1 LEU 346 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.74 2pvsA1 SER 347 H -0.12 0.51 -0.02 -0.55 8.46 8.28 2pvsA1 SER 347 HA -0.05 0.17 0.57 -0.75 4.49 4.42 2pvsA1 SER 347 HB2 -0.03 0.04 -0.03 -0.04 3.95 3.90 2pvsA1 SER 347 HB3 -0.04 0.08 -0.00 -0.04 3.93 3.92 2pvsA1 GLY 348 H -0.03 0.40 0.17 -0.55 8.43 8.42 2pvsA1 GLY 348 HA2 -0.03 0.05 0.38 -0.51 4.01 3.90 2pvsA1 GLY 348 HA3 -0.07 0.15 0.35 -0.51 4.01 3.93 2pvsA1 LYS 349 H -0.03 0.24 0.19 -0.55 8.42 8.26 2pvsA1 LYS 349 HA -0.02 0.21 0.85 -0.75 4.32 4.60 2pvsA1 LYS 349 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 2pvsA1 LYS 349 HB3 -0.01 0.03 0.16 -0.04 1.79 1.93 2pvsA1 LYS 349 HG2 -0.01 0.08 -0.01 -0.04 1.46 1.48 2pvsA1 LYS 349 HG3 -0.00 -0.09 -0.23 -0.04 1.46 1.10 2pvsA1 LYS 349 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2pvsA1 LYS 349 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2pvsA1 LYS 349 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2pvsA1 LYS 349 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2pvsA1 GLU 350 H -0.05 0.14 0.08 -0.55 8.60 8.22 2pvsA1 GLU 350 HA -0.03 0.07 0.60 -0.75 4.29 4.18 2pvsA1 GLU 350 HB2 -0.02 0.09 0.01 -0.04 2.09 2.12 2pvsA1 GLU 350 HB3 -0.01 0.12 -0.08 -0.04 1.99 1.98 2pvsA1 GLU 350 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.16 2pvsA1 GLU 350 HG3 -0.04 -0.10 0.04 -0.04 2.34 2.20 2pvsA1 LYS 351 H -0.03 0.10 0.14 -0.55 8.42 8.08 2pvsA1 LYS 351 HA -0.06 0.08 0.56 -0.75 4.32 4.14 2pvsA1 LYS 351 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.89 2pvsA1 LYS 351 HB3 -0.01 0.10 0.04 -0.04 1.79 1.88 2pvsA1 LYS 351 HG2 -0.02 -0.05 0.08 -0.04 1.46 1.43 2pvsA1 LYS 351 HG3 -0.02 -0.07 0.08 -0.04 1.46 1.41 2pvsA1 LYS 351 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.64 2pvsA1 LYS 351 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 2pvsA1 LYS 351 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2pvsA1 LYS 351 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2pvsA1 VAL 352 H -0.08 0.80 0.40 -0.55 8.24 8.80 2pvsA1 VAL 352 HA -0.03 0.10 0.77 -0.75 4.13 4.22 2pvsA1 VAL 352 HB -0.07 -0.02 0.05 -0.04 2.12 2.04 2pvsA1 VAL 352 HG13 -0.19 0.04 -0.31 -0.04 0.97 0.46 2pvsA1 VAL 352 HG23 -0.50 -0.01 -0.33 -0.04 0.95 0.06 2pvsA1 ASN 353 H 0.03 0.18 0.15 -0.55 8.53 8.34 2pvsA1 ASN 353 HA 0.05 0.31 1.11 -0.75 4.76 5.47 2pvsA1 ASN 353 HB2 0.04 -0.03 0.12 -0.04 2.88 2.98 2pvsA1 ASN 353 HB3 0.06 0.04 -0.02 -0.04 2.79 2.83 2pvsA1 ASN 353 HD21 0.04 -0.02 -0.09 -0.04 7.03 6.91 2pvsA1 ASN 353 HD22 0.03 0.00 -0.08 -0.04 7.74 7.66 2pvsA1 GLY 354 H 0.09 0.62 0.38 -0.55 8.43 8.97 2pvsA1 GLY 354 HA2 0.11 0.11 0.46 -0.51 4.01 4.18 2pvsA1 GLY 354 HA3 0.20 0.01 0.26 -0.51 4.01 3.97 2pvsA1 TYR 355 H -0.28 0.45 0.33 -0.55 8.29 8.23 2pvsA1 TYR 355 HA 0.02 0.27 1.03 -0.75 4.56 5.12 2pvsA1 TYR 355 HB2 -0.00 0.02 0.22 -0.04 3.06 3.25 2pvsA1 TYR 355 HB3 -0.06 -0.02 0.31 -0.04 2.98 3.17 2pvsA1 TYR 355 HD2 -0.02 -0.03 -0.09 -0.04 7.15 6.96 2pvsA1 TYR 355 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2pvsA1 ILE 356 H 0.20 0.42 0.38 -0.55 8.25 8.71 2pvsA1 ILE 356 HA 0.10 0.18 0.92 -0.75 4.18 4.62 2pvsA1 ILE 356 HB 0.19 -0.12 0.11 -0.04 1.89 2.03 2pvsA1 ILE 356 HG12 0.19 -0.02 -0.29 -0.04 1.49 1.32 2pvsA1 ILE 356 HG13 0.22 0.03 -0.16 -0.04 1.21 1.25 2pvsA1 ILE 356 HG23 0.36 0.01 -0.24 -0.04 0.93 1.01 2pvsA1 ILE 356 HD13 0.41 0.03 -0.18 -0.04 0.88 1.10 2pvsA1 ARG 357 H -0.11 0.45 0.33 -0.55 8.46 8.57 2pvsA1 ARG 357 HA 0.10 0.33 0.90 -0.75 4.34 4.91 2pvsA1 ARG 357 HB2 -0.06 0.10 -0.03 -0.04 1.90 1.87 2pvsA1 ARG 357 HB3 -0.01 -0.08 -0.12 -0.04 1.80 1.55 2pvsA1 ARG 357 HG2 0.06 0.01 -0.59 -0.04 1.67 1.11 2pvsA1 ARG 357 HG3 0.10 -0.04 -0.49 -0.04 1.67 1.21 2pvsA1 ARG 357 HD2 -0.02 -0.00 -0.21 -0.04 3.22 2.94 2pvsA1 ARG 357 HD3 -0.02 -0.01 -0.30 -0.04 3.22 2.85 2pvsA1 ILE 358 H 0.09 0.44 0.28 -0.55 8.25 8.51 2pvsA1 ILE 358 HA 0.11 0.32 1.01 -0.75 4.18 4.86 2pvsA1 ILE 358 HB 0.12 0.01 -0.04 -0.04 1.89 1.94 2pvsA1 ILE 358 HG12 0.20 0.06 -0.06 -0.04 1.49 1.65 2pvsA1 ILE 358 HG13 0.23 -0.03 -0.52 -0.04 1.21 0.85 2pvsA1 ILE 358 HG23 0.04 -0.02 -0.32 -0.04 0.93 0.60 2pvsA1 ILE 358 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.72 2pvsA1 ALA 359 H 0.06 0.75 0.34 -0.55 8.40 9.01 2pvsA1 ALA 359 HA 0.02 0.25 0.82 -0.75 4.34 4.68 2pvsA1 ALA 359 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 2pvsA1 LEU 360 H -0.07 0.16 0.17 -0.55 8.37 8.08 2pvsA1 LEU 360 HA -0.12 0.23 0.97 -0.75 4.35 4.67 2pvsA1 LEU 360 HB2 -0.22 -0.07 0.11 -0.04 1.64 1.41 2pvsA1 LEU 360 HB3 -0.28 0.04 0.00 -0.04 1.64 1.36 2pvsA1 LEU 360 HG -0.17 -0.00 -0.11 -0.04 1.64 1.32 2pvsA1 LEU 360 HD13 -0.76 0.00 -0.05 -0.04 0.93 0.09 2pvsA1 LEU 360 HD23 -0.17 0.04 -0.11 -0.04 0.89 0.61 2pvsA1 TYR 361 H -0.05 0.52 0.23 -0.55 8.29 8.43 2pvsA1 TYR 361 HA -0.05 0.14 1.05 -0.75 4.56 4.94 2pvsA1 TYR 361 HB2 -0.14 0.00 -0.13 -0.04 3.06 2.76 2pvsA1 TYR 361 HB3 -0.06 0.07 -0.07 -0.04 2.98 2.87 2pvsA1 TYR 361 HD2 -0.07 0.05 -0.31 -0.04 7.15 6.78 2pvsA1 TYR 361 HE2 -0.04 -0.02 -0.15 -0.04 6.85 6.60 2pvsA1 GLY 362 H -0.03 0.34 0.20 -0.55 8.43 8.40 2pvsA1 GLY 362 HA2 -0.00 0.10 0.91 -0.51 4.01 4.51 2pvsA1 GLY 362 HA3 -0.03 0.15 0.44 -0.51 4.01 4.06 2pvsA1 SER 363 H 0.02 0.16 0.17 -0.55 8.46 8.27 2pvsA1 SER 363 HA 0.05 0.16 0.76 -0.75 4.49 4.71 2pvsA1 SER 363 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 2pvsA1 SER 363 HB3 0.04 0.00 0.13 -0.04 3.93 4.06 2pvsA1 ASN 364 H 0.02 -0.01 -0.05 -0.55 8.53 7.95 2pvsA1 ASN 364 HA 0.05 0.04 0.48 -0.75 4.76 4.57 2pvsA1 ASN 364 HB2 0.01 0.05 0.18 -0.04 2.88 3.09 2pvsA1 ASN 364 HB3 0.19 -0.29 0.19 -0.04 2.79 2.84 2pvsA1 ASN 364 HD21 -0.07 -0.09 -0.16 -0.04 7.03 6.67 2pvsA1 ASN 364 HD22 -0.14 -0.11 -0.02 -0.04 7.74 7.43 2pvsA1 GLU 365 H 0.21 0.05 0.01 -0.55 8.60 8.32 2pvsA1 GLU 365 HA 0.01 0.20 0.54 -0.75 4.29 4.29 2pvsA1 GLU 365 HB2 -0.12 -0.03 0.07 -0.04 2.09 1.98 2pvsA1 GLU 365 HB3 -0.26 0.07 0.02 -0.04 1.99 1.77 2pvsA1 GLU 365 HG2 -0.11 -0.06 0.12 -0.04 2.34 2.24 2pvsA1 GLU 365 HG3 -0.12 0.01 0.05 -0.04 2.34 2.24 2pvsA1 ASN 366 H -0.09 0.18 0.12 -0.55 8.53 8.19 2pvsA1 ASN 366 HA -0.17 0.13 0.88 -0.75 4.76 4.84 2pvsA1 ASN 366 HB2 -1.36 0.10 0.10 -0.04 2.88 1.67 2pvsA1 ASN 366 HB3 -0.83 0.01 -0.04 -0.04 2.79 1.90 2pvsA1 ASN 366 HD21 -0.16 -0.08 -0.18 -0.04 7.03 6.57 2pvsA1 ASN 366 HD22 -0.42 0.24 -0.18 -0.04 7.74 7.33 2pvsA1 SER 367 H -0.23 0.64 0.32 -0.55 8.46 8.64 2pvsA1 SER 367 HA 0.26 0.05 0.61 -0.75 4.49 4.66 2pvsA1 SER 367 HB2 0.30 -0.04 0.17 -0.04 3.95 4.34 2pvsA1 SER 367 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 2pvsA1 LYS 368 H -0.02 0.03 0.17 -0.55 8.42 8.05 2pvsA1 LYS 368 HA -0.16 0.08 0.55 -0.75 4.32 4.05 2pvsA1 LYS 368 HB2 -0.33 0.11 0.06 -0.04 1.87 1.67 2pvsA1 LYS 368 HB3 -0.15 0.02 0.13 -0.04 1.79 1.74 2pvsA1 LYS 368 HG2 -0.22 -0.08 0.08 -0.04 1.46 1.20 2pvsA1 LYS 368 HG3 -0.18 0.05 0.03 -0.04 1.46 1.31 2pvsA1 LYS 368 HD2 -0.03 0.04 0.05 -0.04 1.69 1.71 2pvsA1 LYS 368 HD3 -0.05 0.01 0.10 -0.04 1.68 1.71 2pvsA1 LYS 368 HE2 0.22 0.02 0.09 -0.04 2.99 3.28 2pvsA1 LYS 368 HE3 0.10 0.07 0.03 -0.04 2.99 3.15 2pvsA1 GLN 369 H -0.20 0.08 0.10 -0.55 8.47 7.91 2pvsA1 GLN 369 HA -0.11 0.22 0.49 -0.75 4.36 4.21 2pvsA1 GLN 369 HB2 -0.11 -0.04 0.03 -0.04 2.15 2.00 2pvsA1 GLN 369 HB3 -0.06 -0.00 -0.17 -0.04 2.02 1.75 2pvsA1 GLN 369 HG2 -0.04 0.02 -0.21 -0.04 2.40 2.12 2pvsA1 GLN 369 HG3 -0.08 -0.03 -0.06 -0.04 2.39 2.19 2pvsA1 GLN 369 HE21 -0.07 0.02 -0.08 -0.04 6.97 6.80 2pvsA1 GLN 369 HE22 -0.08 -0.04 -0.03 -0.04 7.69 7.50 2pvsA1 TYR 370 H 0.08 0.72 0.34 -0.55 8.29 8.89 2pvsA1 TYR 370 HA 0.02 0.10 0.93 -0.75 4.56 4.85 2pvsA1 TYR 370 HB2 0.02 0.03 0.10 -0.04 3.06 3.17 2pvsA1 TYR 370 HB3 0.03 0.08 0.04 -0.04 2.98 3.09 2pvsA1 TYR 370 HD2 0.01 0.05 0.02 -0.04 7.15 7.19 2pvsA1 TYR 370 HE2 0.04 -0.03 0.00 -0.04 6.85 6.81 2pvsA1 GLU 371 H 0.13 0.08 0.15 -0.55 8.60 8.42 2pvsA1 GLU 371 HA 0.10 0.24 0.65 -0.75 4.29 4.53 2pvsA1 GLU 371 HB2 0.04 -0.02 0.11 -0.04 2.09 2.17 2pvsA1 GLU 371 HB3 0.05 0.01 0.03 -0.04 1.99 2.03 2pvsA1 GLU 371 HG2 0.07 -0.01 0.17 -0.04 2.34 2.53 2pvsA1 GLU 371 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 2pvsA1 ILE 372 H 0.12 0.20 0.32 -0.55 8.25 8.35 2pvsA1 ILE 372 HA 0.11 0.19 0.70 -0.75 4.18 4.43 2pvsA1 ILE 372 HB 0.16 -0.06 -0.14 -0.04 1.89 1.82 2pvsA1 ILE 372 HG12 0.11 0.19 -0.31 -0.04 1.49 1.44 2pvsA1 ILE 372 HG13 0.14 0.05 -0.50 -0.04 1.21 0.86 2pvsA1 ILE 372 HG23 0.14 -0.01 -0.23 -0.04 0.93 0.78 2pvsA1 ILE 372 HD13 0.12 -0.02 -0.23 -0.04 0.88 0.72 2pvsA1 PHE 373 H 0.16 0.13 0.30 -0.55 8.34 8.37 2pvsA1 PHE 373 HA -0.01 0.13 0.39 -0.75 4.62 4.38 2pvsA1 PHE 373 HB2 -0.17 0.14 -0.09 -0.04 3.15 2.99 2pvsA1 PHE 373 HB3 -0.34 -0.07 -0.09 -0.04 3.06 2.52 2pvsA1 PHE 373 HD2 -0.15 0.00 -0.13 -0.04 7.28 6.96 2pvsA1 PHE 373 HE2 0.07 -0.01 -0.20 -0.04 7.38 7.20 2pvsA1 PHE 373 HZ 0.11 -0.09 0.04 -0.04 7.32 7.34 2pvsA1 LYS 374 H -1.12 0.26 0.16 -0.55 8.42 7.17 2pvsA1 LYS 374 HA -0.17 0.17 0.95 -0.75 4.32 4.52 2pvsA1 LYS 374 HB2 -0.32 -0.01 0.09 -0.04 1.87 1.58 2pvsA1 LYS 374 HB3 -0.23 0.03 -0.04 -0.04 1.79 1.52 2pvsA1 LYS 374 HG2 -0.30 0.02 0.04 -0.04 1.46 1.18 2pvsA1 LYS 374 HG3 -0.21 -0.04 -0.17 -0.04 1.46 1.00 2pvsA1 LYS 374 HD2 -0.19 0.00 -0.03 -0.04 1.69 1.43 2pvsA1 LYS 374 HD3 -0.24 0.01 -0.02 -0.04 1.68 1.39 2pvsA1 LYS 374 HE2 -0.58 0.00 -0.02 -0.04 2.99 2.35 2pvsA1 LYS 374 HE3 -0.22 -0.01 -0.05 -0.04 2.99 2.66 2pvsA1 GLY 375 H -0.07 0.55 0.23 -0.55 8.43 8.60 2pvsA1 GLY 375 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 2pvsA1 GLY 375 HA3 -0.13 0.11 0.83 -0.51 4.01 4.32 2pvsA1 SER 376 H 0.20 0.16 0.14 -0.55 8.46 8.41 2pvsA1 SER 376 HA 0.11 0.09 0.36 -0.75 4.49 4.29 2pvsA1 SER 376 HB2 0.13 0.01 0.00 -0.04 3.95 4.05 2pvsA1 SER 376 HB3 0.11 -0.01 0.06 -0.04 3.93 4.04 2pvsA1 LEU 377 H 0.08 0.61 0.52 -0.55 8.37 9.04 2pvsA1 LEU 377 HA 0.13 0.07 0.64 -0.75 4.35 4.45 2pvsA1 LEU 377 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.50 2pvsA1 LEU 377 HB3 -0.03 -0.04 -0.11 -0.04 1.64 1.41 2pvsA1 LEU 377 HG 0.07 0.18 0.07 -0.04 1.64 1.92 2pvsA1 LEU 377 HD13 0.02 -0.05 -0.42 -0.04 0.93 0.44 2pvsA1 LEU 377 HD23 0.21 -0.00 -0.40 -0.04 0.89 0.65 2pvsA1 LYS 378 H 0.05 0.29 0.10 -0.55 8.42 8.31 2pvsA1 LYS 378 HA -0.03 0.08 0.82 -0.75 4.32 4.44 2pvsA1 LYS 378 HB2 0.00 -0.03 -0.02 -0.04 1.87 1.78 2pvsA1 LYS 378 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 2pvsA1 LYS 378 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.22 2pvsA1 LYS 378 HG3 0.05 -0.04 -0.81 -0.04 1.46 0.62 2pvsA1 LYS 378 HD2 0.02 0.04 -0.10 -0.04 1.69 1.62 2pvsA1 LYS 378 HD3 0.00 0.00 -0.08 -0.04 1.68 1.56 2pvsA1 LYS 378 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2pvsA1 LYS 378 HE3 0.05 -0.03 -0.14 -0.04 2.99 2.83 2pvsA1 PRO 379 HA -0.05 0.01 0.21 -0.51 4.44 4.11 2pvsA1 PRO 379 HB2 -0.03 0.07 -0.17 -0.04 2.28 2.10 2pvsA1 PRO 379 HB3 -0.04 0.02 -0.13 -0.04 2.02 1.82 2pvsA1 PRO 379 HG2 -0.04 0.03 -0.42 -0.04 2.03 1.56 2pvsA1 PRO 379 HG3 -0.07 -0.05 -0.28 -0.04 2.03 1.59 2pvsA1 PRO 379 HD2 -0.04 0.09 -0.03 -0.04 3.68 3.66 2pvsA1 PRO 379 HD3 -0.07 0.22 -0.28 -0.04 3.65 3.49 2pvsA1 ASP 380 H -0.04 0.31 -0.03 -0.55 8.40 8.10 2pvsA1 ASP 380 HA -0.04 0.06 0.34 -0.75 4.63 4.24 2pvsA1 ASP 380 HB2 -0.03 0.12 0.21 -0.04 2.71 2.96 2pvsA1 ASP 380 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.63 2pvsA1 ALA 381 H -0.04 0.30 -0.67 -0.55 8.40 7.44 2pvsA1 ALA 381 HA -0.11 0.02 0.51 -0.75 4.34 4.00 2pvsA1 ALA 381 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 2pvsA1 SER 382 H -0.21 0.14 0.25 -0.55 8.46 8.10 2pvsA1 SER 382 HA -0.03 0.17 1.06 -0.75 4.49 4.93 2pvsA1 SER 382 HB2 -0.12 -0.06 0.08 -0.04 3.95 3.81 2pvsA1 SER 382 HB3 -0.07 0.07 -0.03 -0.04 3.93 3.86 2pvsA1 HIS 383 H 0.06 0.74 0.33 -0.55 8.41 8.99 2pvsA1 HIS 383 HA -0.13 0.10 0.76 -0.75 4.63 4.61 2pvsA1 HIS 383 HB2 -0.01 -0.07 -0.03 -0.04 3.26 3.12 2pvsA1 HIS 383 HB3 -0.07 0.11 0.03 -0.04 3.20 3.23 2pvsA1 HIS 383 HD2 -1.12 0.01 0.04 -0.04 6.97 5.85 2pvsA1 HIS 383 HE1 -0.25 -0.03 -0.10 -0.04 7.75 7.32 2pvsA1 THR 384 H 0.01 0.23 0.24 -0.55 8.28 8.21 2pvsA1 THR 384 HA 0.03 0.30 1.14 -0.75 4.39 5.10 2pvsA1 THR 384 HB -0.03 -0.00 0.03 -0.04 4.32 4.27 2pvsA1 THR 384 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2pvsA1 CYS 385 H -0.02 0.30 0.28 -0.55 8.50 8.51 2pvsA1 CYS 385 HA -0.03 0.04 0.87 -0.75 4.58 4.70 2pvsA1 CYS 385 HB2 0.07 0.18 -0.38 -0.04 2.97 2.79 2pvsA1 CYS 385 HB3 0.05 -0.06 -0.04 -0.04 2.97 2.87 2pvsA1 ALA 386 H -0.13 0.16 0.23 -0.55 8.40 8.12 2pvsA1 ALA 386 HA -0.20 0.21 1.00 -0.75 4.34 4.60 2pvsA1 ALA 386 HB3 -0.29 0.00 0.14 -0.04 1.41 1.21 2pvsA1 ILE 387 H -0.05 0.74 0.50 -0.55 8.25 8.89 2pvsA1 ILE 387 HA -0.06 0.18 0.87 -0.75 4.18 4.41 2pvsA1 ILE 387 HB -0.30 -0.10 0.03 -0.04 1.89 1.48 2pvsA1 ILE 387 HG12 0.00 0.13 -0.04 -0.04 1.49 1.54 2pvsA1 ILE 387 HG13 -0.03 -0.13 -0.07 -0.04 1.21 0.94 2pvsA1 ILE 387 HG23 0.00 0.04 -0.31 -0.04 0.93 0.62 2pvsA1 ILE 387 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.56 2pvsA1 ASP 388 H -0.16 0.20 0.06 -0.55 8.40 7.95 2pvsA1 ASP 388 HA 0.09 0.19 0.84 -0.75 4.63 5.00 2pvsA1 ASP 388 HB2 0.06 -0.00 0.09 -0.04 2.71 2.82 2pvsA1 ASP 388 HB3 0.11 0.05 -0.09 -0.04 2.70 2.73 2pvsA1 VAL 389 H 0.17 0.43 0.13 -0.55 8.24 8.42 2pvsA1 VAL 389 HA -0.03 0.04 0.49 -0.75 4.13 3.88 2pvsA1 VAL 389 HB 0.27 0.11 0.16 -0.04 2.12 2.63 2pvsA1 VAL 389 HG13 0.03 -0.08 -0.04 -0.04 0.97 0.83 2pvsA1 VAL 389 HG23 -0.27 0.00 -0.00 -0.04 0.95 0.64 2pvsA1 ASP 390 H 0.37 0.08 0.21 -0.55 8.40 8.51 2pvsA1 ASP 390 HA 0.32 0.29 0.36 -0.75 4.63 4.85 2pvsA1 ASP 390 HB2 0.26 -0.07 0.16 -0.04 2.71 3.02 2pvsA1 ASP 390 HB3 0.21 -0.03 0.13 -0.04 2.70 2.97 2pvsA1 PHE 391 H 0.28 0.13 -0.26 -0.55 8.34 7.94 2pvsA1 PHE 391 HA 0.03 0.14 0.35 -0.75 4.62 4.39 2pvsA1 PHE 391 HB2 -0.05 0.02 0.06 -0.04 3.15 3.13 2pvsA1 PHE 391 HB3 0.03 0.02 -0.33 -0.04 3.06 2.73 2pvsA1 PHE 391 HD2 -0.07 -0.05 -0.15 -0.04 7.28 6.97 2pvsA1 PHE 391 HE2 -0.11 -0.07 -0.36 -0.04 7.38 6.81 2pvsA1 PHE 391 HZ -0.14 -0.03 -0.69 -0.04 7.32 6.43 2pvsA1 ASN 392 H -0.86 0.19 0.03 -0.55 8.53 7.34 2pvsA1 ASN 392 HA -1.15 0.08 0.41 -0.75 4.76 3.34 2pvsA1 ASN 392 HB2 -1.83 0.06 0.02 -0.04 2.88 1.08 2pvsA1 ASN 392 HB3 -0.58 0.04 0.07 -0.04 2.79 2.28 2pvsA1 ASN 392 HD21 -0.10 -0.00 -0.03 -0.04 7.03 6.85 2pvsA1 ASN 392 HD22 -0.12 0.06 -0.05 -0.04 7.74 7.59 2pvsA1 VAL 393 H -0.61 0.19 0.16 -0.55 8.24 7.43 2pvsA1 VAL 393 HA -0.46 0.11 0.49 -0.75 4.13 3.51 2pvsA1 VAL 393 HB -0.23 0.09 -0.24 -0.04 2.12 1.70 2pvsA1 VAL 393 HG13 -0.28 0.00 -0.16 -0.04 0.97 0.49 2pvsA1 VAL 393 HG23 -0.41 0.02 -0.01 -0.04 0.95 0.51 2pvsA1 GLY 394 H -0.27 -0.04 -0.25 -0.55 8.43 7.33 2pvsA1 GLY 394 HA2 -0.06 0.02 0.23 -0.51 4.01 3.69 2pvsA1 GLY 394 HA3 -0.06 0.09 0.57 -0.51 4.01 4.10 2pvsA1 LYS 395 H 0.02 0.11 0.10 -0.55 8.42 8.09 2pvsA1 LYS 395 HA 0.12 -0.01 0.28 -0.75 4.32 3.95 2pvsA1 LYS 395 HB2 0.09 -0.02 0.13 -0.04 1.87 2.02 2pvsA1 LYS 395 HB3 0.05 -0.03 0.12 -0.04 1.79 1.89 2pvsA1 LYS 395 HG2 0.16 0.16 -0.22 -0.04 1.46 1.52 2pvsA1 LYS 395 HG3 0.27 -0.01 -0.00 -0.04 1.46 1.67 2pvsA1 LYS 395 HD2 0.09 -0.03 0.00 -0.04 1.69 1.71 2pvsA1 LYS 395 HD3 0.08 -0.03 -0.05 -0.04 1.68 1.64 2pvsA1 LYS 395 HE2 0.15 0.09 -0.02 -0.04 2.99 3.17 2pvsA1 LYS 395 HE3 0.13 -0.01 0.00 -0.04 2.99 3.07 2pvsA1 ILE 396 H -0.71 0.07 0.13 -0.55 8.25 7.19 2pvsA1 ILE 396 HA -0.18 0.05 0.41 -0.75 4.18 3.70 2pvsA1 ILE 396 HB -0.81 -0.04 0.12 -0.04 1.89 1.13 2pvsA1 ILE 396 HG12 -0.28 -0.03 -0.04 -0.04 1.49 1.10 2pvsA1 ILE 396 HG13 -0.47 -0.01 0.05 -0.04 1.21 0.74 2pvsA1 ILE 396 HG23 -0.15 -0.05 -0.14 -0.04 0.93 0.55 2pvsA1 ILE 396 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.69 2pvsA1 GLN 397 H -0.01 0.47 0.60 -0.55 8.47 8.98 2pvsA1 GLN 397 HA 0.11 0.04 0.64 -0.75 4.36 4.41 2pvsA1 GLN 397 HB2 0.06 0.03 0.01 -0.04 2.15 2.21 2pvsA1 GLN 397 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 2pvsA1 GLN 397 HG2 0.02 0.19 0.16 -0.04 2.40 2.73 2pvsA1 GLN 397 HG3 0.04 -0.09 -0.05 -0.04 2.39 2.25 2pvsA1 GLN 397 HE21 0.04 -0.01 0.01 -0.04 6.97 6.98 2pvsA1 GLN 397 HE22 0.04 -0.07 0.04 -0.04 7.69 7.65 2pvsA1 LYS 398 H 0.02 0.41 0.26 -0.55 8.42 8.55 2pvsA1 LYS 398 HA 0.01 0.22 0.73 -0.75 4.32 4.52 2pvsA1 LYS 398 HB2 -0.16 -0.08 -0.01 -0.04 1.87 1.58 2pvsA1 LYS 398 HB3 -0.25 0.08 0.18 -0.04 1.79 1.75 2pvsA1 LYS 398 HG2 0.01 0.10 0.12 -0.04 1.46 1.65 2pvsA1 LYS 398 HG3 0.02 -0.07 -0.32 -0.04 1.46 1.05 2pvsA1 LYS 398 HD2 -0.17 -0.04 -0.08 -0.04 1.69 1.37 2pvsA1 LYS 398 HD3 -0.23 0.00 -0.03 -0.04 1.68 1.38 2pvsA1 LYS 398 HE2 0.15 0.01 -0.03 -0.04 2.99 3.07 2pvsA1 LYS 398 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.94 2pvsA1 VAL 399 H -0.50 0.45 0.27 -0.55 8.24 7.90 2pvsA1 VAL 399 HA -0.14 0.13 0.51 -0.75 4.13 3.87 2pvsA1 VAL 399 HB -0.18 0.07 0.02 -0.04 2.12 1.99 2pvsA1 VAL 399 HG13 -0.57 -0.02 -0.11 -0.04 0.97 0.23 2pvsA1 VAL 399 HG23 -0.56 -0.02 -0.18 -0.04 0.95 0.15 2pvsA1 LYS 400 H 0.07 0.48 0.25 -0.55 8.42 8.66 2pvsA1 LYS 400 HA -0.04 0.35 1.04 -0.75 4.32 4.92 2pvsA1 LYS 400 HB2 0.15 -0.09 -0.04 -0.04 1.87 1.85 2pvsA1 LYS 400 HB3 -0.00 0.04 -0.11 -0.04 1.79 1.68 2pvsA1 LYS 400 HG2 -0.24 0.06 -0.12 -0.04 1.46 1.12 2pvsA1 LYS 400 HG3 -0.43 -0.09 -0.40 -0.04 1.46 0.50 2pvsA1 LYS 400 HD2 -0.23 -0.03 -0.15 -0.04 1.69 1.24 2pvsA1 LYS 400 HD3 -0.16 0.03 -0.21 -0.04 1.68 1.31 2pvsA1 LYS 400 HE2 -0.41 0.01 -0.12 -0.04 2.99 2.42 2pvsA1 LYS 400 HE3 -1.05 -0.01 -0.14 -0.04 2.99 1.74 2pvsA1 PHE 401 H 0.15 0.84 0.36 -0.55 8.34 9.14 2pvsA1 PHE 401 HA 0.03 0.29 0.93 -0.75 4.62 5.11 2pvsA1 PHE 401 HB2 0.02 -0.02 -0.12 -0.04 3.15 2.99 2pvsA1 PHE 401 HB3 0.02 0.04 0.04 -0.04 3.06 3.12 2pvsA1 PHE 401 HD2 0.08 0.03 -0.09 -0.04 7.28 7.26 2pvsA1 PHE 401 HE2 0.16 0.04 -0.20 -0.04 7.38 7.34 2pvsA1 PHE 401 HZ 0.09 0.01 -0.27 -0.04 7.32 7.10 2pvsA1 LEU 402 H -0.46 0.51 0.19 -0.55 8.37 8.06 2pvsA1 LEU 402 HA -0.42 0.24 0.71 -0.75 4.35 4.12 2pvsA1 LEU 402 HB2 -0.16 0.03 -0.27 -0.04 1.64 1.20 2pvsA1 LEU 402 HB3 -0.18 -0.09 -0.11 -0.04 1.64 1.22 2pvsA1 LEU 402 HG -0.30 0.04 -0.11 -0.04 1.64 1.24 2pvsA1 LEU 402 HD13 -0.15 -0.01 -0.27 -0.04 0.93 0.47 2pvsA1 LEU 402 HD23 -0.23 -0.03 -0.43 -0.04 0.89 0.16 2pvsA1 TRP 403 H -0.34 0.26 0.19 -0.55 7.97 7.54 2pvsA1 TRP 403 HA -0.27 0.32 1.14 -0.75 4.62 5.06 2pvsA1 TRP 403 HB2 -0.07 0.08 0.01 -0.04 3.23 3.21 2pvsA1 TRP 403 HB3 -0.20 -0.04 -0.07 -0.04 3.23 2.88 2pvsA1 TRP 403 HD1 0.04 0.06 0.03 -0.04 7.22 7.31 2pvsA1 TRP 403 HE1 0.03 0.25 0.08 -0.04 10.20 10.52 2pvsA1 TRP 403 HE3 -0.10 0.02 -0.33 -0.04 7.59 7.14 2pvsA1 TRP 403 HZ2 -0.00 0.30 -0.04 -0.04 7.44 7.66 2pvsA1 TRP 403 HZ3 -0.06 0.06 -0.16 -0.04 7.13 6.93 2pvsA1 TRP 403 HH2 -0.02 0.05 -0.04 -0.04 7.19 7.14 2pvsA1 ASN 404 H -0.06 0.53 0.28 -0.55 8.53 8.74 2pvsA1 ASN 404 HA -0.84 0.04 0.73 -0.75 4.76 3.94 2pvsA1 ASN 404 HB2 -0.41 0.00 0.04 -0.04 2.88 2.47 2pvsA1 ASN 404 HB3 -0.43 0.06 -0.24 -0.04 2.79 2.13 2pvsA1 ASN 404 HD21 -1.36 0.01 -0.01 -0.04 7.03 5.62 2pvsA1 ASN 404 HD22 -0.52 0.05 0.14 -0.04 7.74 7.36 2pvsA1 LYS 405 H -0.33 0.15 0.11 -0.55 8.42 7.80 2pvsA1 LYS 405 HA 0.13 0.20 0.47 -0.75 4.32 4.37 2pvsA1 LYS 405 HB2 0.28 -0.03 0.10 -0.04 1.87 2.17 2pvsA1 LYS 405 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 2pvsA1 LYS 405 HG2 0.06 0.01 -0.42 -0.04 1.46 1.07 2pvsA1 LYS 405 HG3 0.13 0.23 0.10 -0.04 1.46 1.88 2pvsA1 LYS 405 HD2 0.15 -0.07 -0.03 -0.04 1.69 1.70 2pvsA1 LYS 405 HD3 0.06 0.02 -0.22 -0.04 1.68 1.50 2pvsA1 LYS 405 HE2 0.05 0.06 -0.12 -0.04 2.99 2.93 2pvsA1 LYS 405 HE3 0.07 -0.10 -0.00 -0.04 2.99 2.92 2pvsA1 ASN 409 HA -0.02 -0.08 0.29 -0.75 4.76 4.20 2pvsA1 ASN 409 HB2 -0.00 0.00 0.04 -0.04 2.88 2.89 2pvsA1 ASN 409 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.72 2pvsA1 ASN 409 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2pvsA1 ASN 409 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2pvsA1 LEU 410 H -0.00 0.06 0.11 -0.55 8.37 7.99 2pvsA1 LEU 410 HA 0.03 0.21 -0.06 -0.75 4.35 3.77 2pvsA1 LEU 410 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.58 2pvsA1 LEU 410 HB3 0.02 -0.07 -0.43 -0.04 1.64 1.11 2pvsA1 LEU 410 HG -0.03 -0.06 0.00 -0.04 1.64 1.51 2pvsA1 LEU 410 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2pvsA1 LEU 410 HD23 0.07 0.09 -0.00 -0.04 0.89 1.01 2pvsA1 SER 411 H 0.04 0.20 0.21 -0.55 8.46 8.36 2pvsA1 SER 411 HA 0.02 0.10 0.04 -0.75 4.49 3.89 2pvsA1 SER 411 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 2pvsA1 SER 411 HB3 0.02 0.04 0.18 -0.04 3.93 4.13 2pvsA1 GLU 412 H 0.03 0.13 0.01 -0.55 8.60 8.23 2pvsA1 GLU 412 HA 0.07 0.20 0.51 -0.75 4.29 4.31 2pvsA1 GLU 412 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 2pvsA1 GLU 412 HB3 0.04 0.01 0.02 -0.04 1.99 2.02 2pvsA1 GLU 412 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2pvsA1 GLU 412 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.09 2pvsA1 PRO 413 HA 0.09 0.10 0.78 -0.51 4.44 4.90 2pvsA1 PRO 413 HB2 0.05 0.09 -0.08 -0.04 2.28 2.30 2pvsA1 PRO 413 HB3 0.06 0.01 -0.04 -0.04 2.02 2.02 2pvsA1 PRO 413 HG2 0.33 0.00 -0.02 -0.04 2.03 2.31 2pvsA1 PRO 413 HG3 0.15 0.07 0.03 -0.04 2.03 2.24 2pvsA1 PRO 413 HD2 0.28 -0.02 0.31 -0.04 3.68 4.20 2pvsA1 PRO 413 HD3 0.14 0.62 0.56 -0.04 3.65 4.94 2pvsA1 LYS 414 H 0.08 0.10 0.12 -0.55 8.42 8.16 2pvsA1 LYS 414 HA 0.32 0.33 0.76 -0.75 4.32 4.97 2pvsA1 LYS 414 HB2 0.08 -0.06 -0.05 -0.04 1.87 1.79 2pvsA1 LYS 414 HB3 0.13 -0.04 -0.29 -0.04 1.79 1.55 2pvsA1 LYS 414 HG2 0.13 0.01 -0.42 -0.04 1.46 1.14 2pvsA1 LYS 414 HG3 0.09 -0.01 -0.24 -0.04 1.46 1.26 2pvsA1 LYS 414 HD2 0.06 -0.01 -0.14 -0.04 1.69 1.55 2pvsA1 LYS 414 HD3 0.08 0.05 -0.25 -0.04 1.68 1.52 2pvsA1 LYS 414 HE2 0.04 0.02 -0.07 -0.04 2.99 2.94 2pvsA1 LYS 414 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.87 2pvsA1 LEU 415 H 0.36 0.73 0.28 -0.55 8.37 9.20 2pvsA1 LEU 415 HA -0.13 0.07 0.80 -0.75 4.35 4.33 2pvsA1 LEU 415 HB2 -1.01 0.01 -0.33 -0.04 1.64 0.27 2pvsA1 LEU 415 HB3 -1.62 -0.01 0.00 -0.04 1.64 -0.03 2pvsA1 LEU 415 HG -0.47 0.01 -0.07 -0.04 1.64 1.07 2pvsA1 LEU 415 HD13 -0.95 -0.02 -0.20 -0.04 0.93 -0.28 2pvsA1 LEU 415 HD23 -0.11 0.04 -0.04 -0.04 0.89 0.75 2pvsA1 GLY 416 H -0.02 0.78 0.24 -0.55 8.43 8.88 2pvsA1 GLY 416 HA2 0.28 0.25 0.87 -0.51 4.01 4.89 2pvsA1 GLY 416 HA3 0.04 -0.00 0.11 -0.51 4.01 3.65 2pvsA1 ALA 417 H -0.23 0.38 0.03 -0.55 8.40 8.03 2pvsA1 ALA 417 HA -0.42 0.08 0.68 -0.75 4.34 3.93 2pvsA1 ALA 417 HB3 -0.91 0.03 -0.11 -0.04 1.41 0.37 2pvsA1 SER 418 H -0.12 0.32 0.01 -0.55 8.46 8.13 2pvsA1 SER 418 HA -0.03 0.10 0.20 -0.75 4.49 4.01 2pvsA1 SER 418 HB2 -0.02 -0.03 -0.06 -0.04 3.95 3.80 2pvsA1 SER 418 HB3 -0.03 -0.11 0.01 -0.04 3.93 3.76 2pvsA1 GLN 419 H -0.06 0.41 0.03 -0.55 8.47 8.30 2pvsA1 GLN 419 HA 0.04 0.22 0.62 -0.75 4.36 4.49 2pvsA1 GLN 419 HB2 0.01 -0.03 -0.32 -0.04 2.15 1.78 2pvsA1 GLN 419 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.92 2pvsA1 GLN 419 HG2 0.06 0.05 0.15 -0.04 2.40 2.62 2pvsA1 GLN 419 HG3 0.03 0.00 0.11 -0.04 2.39 2.49 2pvsA1 GLN 419 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 2pvsA1 GLN 419 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2pvsA1 ILE 420 H 0.13 0.36 0.11 -0.55 8.25 8.30 2pvsA1 ILE 420 HA 0.07 0.39 0.89 -0.75 4.18 4.77 2pvsA1 ILE 420 HB 0.13 -0.04 -0.12 -0.04 1.89 1.81 2pvsA1 ILE 420 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 2pvsA1 ILE 420 HG13 -0.03 -0.05 -0.53 -0.04 1.21 0.57 2pvsA1 ILE 420 HG23 0.11 -0.02 -0.39 -0.04 0.93 0.58 2pvsA1 ILE 420 HD13 0.05 0.00 -0.23 -0.04 0.88 0.65 2pvsA1 THR 421 H 0.11 0.49 0.20 -0.55 8.28 8.53 2pvsA1 THR 421 HA 0.20 0.35 1.06 -0.75 4.39 5.25 2pvsA1 THR 421 HB 0.08 -0.07 0.12 -0.04 4.32 4.41 2pvsA1 THR 421 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 2pvsA1 VAL 422 H 0.33 0.34 0.13 -0.55 8.24 8.50 2pvsA1 VAL 422 HA 0.19 0.25 1.05 -0.75 4.13 4.87 2pvsA1 VAL 422 HB 0.34 -0.04 0.08 -0.04 2.12 2.47 2pvsA1 VAL 422 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.97 2pvsA1 VAL 422 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 2pvsA1 GLN 423 H 0.24 0.87 0.34 -0.55 8.47 9.36 2pvsA1 GLN 423 HA 0.24 0.35 1.07 -0.75 4.36 5.27 2pvsA1 GLN 423 HB2 0.18 -0.01 -0.04 -0.04 2.15 2.24 2pvsA1 GLN 423 HB3 0.31 -0.12 0.08 -0.04 2.02 2.26 2pvsA1 GLN 423 HG2 0.30 -0.03 -0.38 -0.04 2.40 2.25 2pvsA1 GLN 423 HG3 0.14 0.14 -0.31 -0.04 2.39 2.32 2pvsA1 GLN 423 HE21 0.17 0.03 -0.05 -0.04 6.97 7.07 2pvsA1 GLN 423 HE22 0.24 -0.08 -0.08 -0.04 7.69 7.73 2pvsA1 SER 424 H 0.23 0.59 0.14 -0.55 8.46 8.88 2pvsA1 SER 424 HA -0.10 0.12 0.72 -0.75 4.49 4.47 2pvsA1 SER 424 HB2 0.23 0.07 0.07 -0.04 3.95 4.27 2pvsA1 SER 424 HB3 0.14 0.06 0.13 -0.04 3.93 4.22 2pvsA1 GLY 425 H -0.08 0.62 0.38 -0.55 8.43 8.80 2pvsA1 GLY 425 HA2 -0.79 0.07 0.70 -0.51 4.01 3.47 2pvsA1 GLY 425 HA3 0.05 0.13 0.39 -0.51 4.01 4.07 2pvsA1 GLU 426 H 0.00 0.10 0.03 -0.55 8.60 8.18 2pvsA1 GLU 426 HA -0.01 0.10 0.31 -0.75 4.29 3.94 2pvsA1 GLU 426 HB2 0.19 0.01 0.13 -0.04 2.09 2.38 2pvsA1 GLU 426 HB3 0.07 -0.08 0.05 -0.04 1.99 1.99 2pvsA1 GLU 426 HG2 0.06 0.03 -0.14 -0.04 2.34 2.25 2pvsA1 GLU 426 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 2pvsA1 ASP 427 H -0.01 -0.09 -0.37 -0.55 8.40 7.38 2pvsA1 ASP 427 HA -0.02 0.27 0.53 -0.75 4.63 4.65 2pvsA1 ASP 427 HB2 0.00 0.06 0.17 -0.04 2.71 2.90 2pvsA1 ASP 427 HB3 0.01 0.08 -0.19 -0.04 2.70 2.56 2pvsA1 GLY 428 H -0.07 0.20 -0.14 -0.55 8.43 7.88 2pvsA1 GLY 428 HA2 -0.07 0.13 0.36 -0.51 4.01 3.92 2pvsA1 GLY 428 HA3 -0.04 0.08 0.19 -0.51 4.01 3.73 2pvsA1 THR 429 H -0.01 -0.07 -0.48 -0.55 8.28 7.17 2pvsA1 THR 429 HA -0.10 0.08 0.41 -0.75 4.39 4.02 2pvsA1 THR 429 HB -0.02 -0.15 0.05 -0.04 4.32 4.16 2pvsA1 THR 429 HG23 -0.69 -0.00 -0.26 -0.04 1.22 0.22 2pvsA1 GLU 430 H -0.15 0.15 0.26 -0.55 8.60 8.31 2pvsA1 GLU 430 HA 0.02 0.18 0.94 -0.75 4.29 4.68 2pvsA1 GLU 430 HB2 -0.05 -0.02 0.18 -0.04 2.09 2.16 2pvsA1 GLU 430 HB3 -0.03 -0.02 -0.06 -0.04 1.99 1.84 2pvsA1 GLU 430 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.27 2pvsA1 GLU 430 HG3 0.06 0.02 -0.03 -0.04 2.34 2.36 2pvsA1 TYR 431 H 0.22 0.68 0.36 -0.55 8.29 9.00 2pvsA1 TYR 431 HA -0.08 0.14 0.85 -0.75 4.56 4.72 2pvsA1 TYR 431 HB2 0.29 -0.07 0.11 -0.04 3.06 3.35 2pvsA1 TYR 431 HB3 -0.16 0.08 0.08 -0.04 2.98 2.94 2pvsA1 TYR 431 HD2 0.10 0.13 0.03 -0.04 7.15 7.36 2pvsA1 TYR 431 HE2 0.11 -0.03 -0.05 -0.04 6.85 6.84 2pvsA1 ASN 432 H -0.24 0.18 0.22 -0.55 8.53 8.14 2pvsA1 ASN 432 HA 0.04 0.33 0.95 -0.75 4.76 5.32 2pvsA1 ASN 432 HB2 -0.09 -0.13 0.05 -0.04 2.88 2.67 2pvsA1 ASN 432 HB3 -0.02 0.05 0.11 -0.04 2.79 2.89 2pvsA1 ASN 432 HD21 -0.03 0.04 -0.20 -0.04 7.03 6.79 2pvsA1 ASN 432 HD22 -0.07 -0.02 -0.08 -0.04 7.74 7.54 2pvsA1 PHE 433 H 0.13 0.41 0.33 -0.55 8.34 8.66 2pvsA1 PHE 433 HA 0.07 0.37 0.65 -0.75 4.62 4.95 2pvsA1 PHE 433 HB2 0.03 -0.05 -0.11 -0.04 3.15 2.97 2pvsA1 PHE 433 HB3 0.01 -0.08 -0.23 -0.04 3.06 2.72 2pvsA1 PHE 433 HD2 0.05 0.03 -0.41 -0.04 7.28 6.90 2pvsA1 PHE 433 HE2 0.05 0.13 -0.30 -0.04 7.38 7.21 2pvsA1 PHE 433 HZ -0.11 0.12 -0.31 -0.04 7.32 6.98 2pvsA1 CYS 434 H 0.24 0.10 0.24 -0.55 8.50 8.53 2pvsA1 CYS 434 HA 0.09 0.22 0.96 -0.75 4.58 5.10 2pvsA1 CYS 434 HB2 0.15 0.20 0.06 -0.04 2.97 3.34 2pvsA1 CYS 434 HB3 0.10 -0.03 -0.05 -0.04 2.97 2.95 2pvsA1 SER 435 H 0.06 0.44 0.22 -0.55 8.46 8.63 2pvsA1 SER 435 HA 0.10 -0.06 0.33 -0.75 4.49 4.10 2pvsA1 SER 435 HB2 0.23 0.20 0.73 -0.04 3.95 5.08 2pvsA1 SER 435 HB3 0.07 -0.00 0.10 -0.04 3.93 4.06 2pvsA1 SER 436 H 0.03 0.13 0.14 -0.55 8.46 8.22 2pvsA1 SER 436 HA -0.01 0.02 0.62 -0.75 4.49 4.37 2pvsA1 SER 436 HB2 0.01 0.01 0.24 -0.04 3.95 4.17 2pvsA1 SER 436 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.03 2pvsA1 ASP 437 H 0.01 0.40 -0.16 -0.55 8.40 8.10 2pvsA1 ASP 437 HA 0.03 0.02 0.70 -0.75 4.63 4.63 2pvsA1 ASP 437 HB2 0.07 0.08 -0.04 -0.04 2.71 2.78 2pvsA1 ASP 437 HB3 0.05 0.02 -0.07 -0.04 2.70 2.66 2pvsA1 THR 438 H 0.04 0.09 0.00 -0.55 8.28 7.86 2pvsA1 THR 438 HA 0.10 0.04 0.05 -0.75 4.39 3.83 2pvsA1 THR 438 HB 0.09 -0.05 -0.34 -0.04 4.32 3.99 2pvsA1 THR 438 HG23 0.01 -0.02 -0.30 -0.04 1.22 0.86 2pvsA1 VAL 439 H 0.25 0.38 -0.04 -0.55 8.24 8.29 2pvsA1 VAL 439 HA 0.12 0.12 0.81 -0.75 4.13 4.42 2pvsA1 VAL 439 HB 0.10 -0.06 0.05 -0.04 2.12 2.16 2pvsA1 VAL 439 HG13 0.13 -0.00 -0.22 -0.04 0.97 0.84 2pvsA1 VAL 439 HG23 0.26 0.15 0.00 -0.04 0.95 1.32 2pvsA1 GLU 440 H 0.08 0.09 0.11 -0.55 8.60 8.33 2pvsA1 GLU 440 HA 0.17 0.16 0.47 -0.75 4.29 4.34 2pvsA1 GLU 440 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 2pvsA1 GLU 440 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.06 2pvsA1 GLU 440 HG2 0.06 0.03 -0.06 -0.04 2.34 2.33 2pvsA1 GLU 440 HG3 0.05 -0.04 0.03 -0.04 2.34 2.33 2pvsA1 GLU 441 H -0.15 0.09 0.19 -0.55 8.60 8.19 2pvsA1 GLU 441 HA -1.40 0.18 0.58 -0.75 4.29 2.90 2pvsA1 GLU 441 HB2 -0.88 0.06 0.18 -0.04 2.09 1.41 2pvsA1 GLU 441 HB3 -0.36 -0.03 0.19 -0.04 1.99 1.74 2pvsA1 GLU 441 HG2 -0.49 0.05 -0.17 -0.04 2.34 1.69 2pvsA1 GLU 441 HG3 -1.01 -0.00 0.25 -0.04 2.34 1.54 2pvsA1 ASN 442 H -0.77 0.57 0.34 -0.55 8.53 8.13 2pvsA1 ASN 442 HA -0.33 0.01 0.27 -0.75 4.76 3.96 2pvsA1 ASN 442 HB2 -0.30 -0.09 -0.21 -0.04 2.88 2.23 2pvsA1 ASN 442 HB3 -0.21 0.12 0.00 -0.04 2.79 2.66 2pvsA1 ASN 442 HD21 -0.11 -0.03 -0.00 -0.04 7.03 6.85 2pvsA1 ASN 442 HD22 -0.12 0.02 -0.02 -0.04 7.74 7.58 2pvsA1 VAL 443 H -0.22 0.22 -0.90 -0.55 8.24 6.79 2pvsA1 VAL 443 HA -0.08 0.04 0.64 -0.75 4.13 3.97 2pvsA1 VAL 443 HB -0.03 0.11 -0.05 -0.04 2.12 2.11 2pvsA1 VAL 443 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.65 2pvsA1 VAL 443 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.77 2pvsA1 LEU 444 H -0.05 0.11 0.09 -0.55 8.37 7.97 2pvsA1 LEU 444 HA -0.05 0.15 0.57 -0.75 4.35 4.26 2pvsA1 LEU 444 HB2 -0.03 -0.04 0.15 -0.04 1.64 1.67 2pvsA1 LEU 444 HB3 -0.03 0.01 -0.10 -0.04 1.64 1.48 2pvsA1 LEU 444 HG -0.01 -0.02 -0.05 -0.04 1.64 1.52 2pvsA1 LEU 444 HD13 -0.02 -0.00 -0.19 -0.04 0.93 0.68 2pvsA1 LEU 444 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 2pvsA1 GLN 445 H 0.06 0.77 0.37 -0.55 8.47 9.13 2pvsA1 GLN 445 HA 0.05 0.08 0.77 -0.75 4.36 4.51 2pvsA1 GLN 445 HB2 0.25 0.01 0.08 -0.04 2.15 2.45 2pvsA1 GLN 445 HB3 0.39 -0.09 0.12 -0.04 2.02 2.40 2pvsA1 GLN 445 HG2 0.07 0.14 -0.04 -0.04 2.40 2.52 2pvsA1 GLN 445 HG3 0.12 0.02 0.03 -0.04 2.39 2.52 2pvsA1 GLN 445 HE21 -0.01 0.21 0.11 -0.04 6.97 7.24 2pvsA1 GLN 445 HE22 0.05 0.11 0.04 -0.04 7.69 7.84 2pvsA1 SER 446 H -0.04 0.16 0.21 -0.55 8.46 8.25 2pvsA1 SER 446 HA -0.18 0.21 1.00 -0.75 4.49 4.77 2pvsA1 SER 446 HB2 -0.34 0.03 0.06 -0.04 3.95 3.67 2pvsA1 SER 446 HB3 -0.17 -0.02 0.02 -0.04 3.93 3.72 2pvsA1 LEU 447 H -0.29 0.53 0.39 -0.55 8.37 8.45 2pvsA1 LEU 447 HA -0.20 0.32 0.91 -0.75 4.35 4.63 2pvsA1 LEU 447 HB2 -0.06 -0.04 -0.03 -0.04 1.64 1.46 2pvsA1 LEU 447 HB3 0.10 -0.20 -0.09 -0.04 1.64 1.41 2pvsA1 LEU 447 HG -0.01 0.20 -0.26 -0.04 1.64 1.52 2pvsA1 LEU 447 HD13 -0.02 -0.08 -0.43 -0.04 0.93 0.36 2pvsA1 LEU 447 HD23 -0.01 -0.02 -0.43 -0.04 0.89 0.39 2pvsA1 TYR 448 H 0.30 0.36 0.39 -0.55 8.29 8.80 2pvsA1 TYR 448 HA 0.21 0.23 0.90 -0.75 4.56 5.14 2pvsA1 TYR 448 HB2 0.06 0.03 0.08 -0.04 3.06 3.19 2pvsA1 TYR 448 HB3 0.07 0.04 0.12 -0.04 2.98 3.17 2pvsA1 TYR 448 HD2 0.04 0.10 0.08 -0.04 7.15 7.33 2pvsA1 TYR 448 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 2pvsA1 PRO 449 HA -0.27 0.21 0.56 -0.51 4.44 4.43 2pvsA1 PRO 449 HB2 0.05 -0.03 0.04 -0.04 2.28 2.29 2pvsA1 PRO 449 HB3 -0.02 -0.00 0.18 -0.04 2.02 2.14 2pvsA1 PRO 449 HG2 0.13 -0.04 0.18 -0.04 2.03 2.25 2pvsA1 PRO 449 HG3 0.20 0.28 0.27 -0.04 2.03 2.73 2pvsA1 PRO 449 HD2 0.24 0.01 0.27 -0.04 3.68 4.16 2pvsA1 PRO 449 HD3 0.31 0.24 0.42 -0.04 3.65 4.57 2pvsA1 CYS 450 H -0.14 0.15 0.14 -0.55 8.50 8.11 2pvsA1 CYS 450 HA -0.02 0.06 0.27 -0.75 4.58 4.14 2pvsA1 CYS 450 HB2 -0.00 -0.05 0.02 -0.04 2.97 2.89 2pvsA1 CYS 450 HB3 0.02 0.26 0.00 -0.04 2.97 3.21