============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. HIS 23 0.900 80.557 31.822 -2.137 -99.200 -91.000 PHE 27 1.000 75.995 45.825 -1.198 -99.200 -91.000 PHE 32 1.000 79.918 58.666 7.019 -99.200 -91.000 PHE 42 1.000 91.274 71.647 12.032 -99.200 -91.000 TRP 51 1.040 76.902 57.850 -6.552 -99.200 -91.000 TRP6 51 1.020 76.577 57.768 -4.214 -99.200 -91.000 TRP 55 1.040 81.195 54.656 -4.538 -99.200 -91.000 TRP6 55 1.020 81.760 56.949 -4.408 -99.200 -91.000 TYR 60 0.840 87.757 46.475 4.081 -99.200 -91.000 TYR 67 0.840 101.443 57.709 17.344 -99.200 -91.000 PHE 72 1.000 106.380 46.694 21.151 -99.200 -91.000 PHE 75 1.000 103.840 41.858 18.950 -99.200 -91.000 TRP 81 1.040 95.245 46.483 17.978 -99.200 -91.000 TRP6 81 1.020 92.958 45.868 18.124 -99.200 -91.000 TYR 93 0.840 84.887 57.244 1.272 -99.200 -91.000 TRP 97 1.040 81.048 42.331 5.269 -99.200 -91.000 TRP6 97 1.020 82.195 44.074 6.383 -99.200 -91.000 TRP 111 1.040 83.440 47.909 14.927 -99.200 -91.000 TRP6 111 1.020 83.363 47.196 17.180 -99.200 -91.000 TYR 113 0.840 87.224 53.889 13.474 -99.200 -91.000 PHE 117 1.000 86.479 59.528 21.493 -99.200 -91.000 TYR 118 0.840 95.710 57.335 19.798 -99.200 -91.000 TYR 127 0.840 87.907 46.995 14.331 -99.200 -91.000 TYR 131 0.840 85.261 35.509 9.233 -99.200 -91.000 TYR 134 0.840 77.454 31.843 6.642 -99.200 -91.000 TYR 145 0.840 85.274 57.617 15.152 -99.200 -91.000 PHE 150 1.000 94.073 65.713 10.573 -99.200 -91.000 PHE 152 1.000 86.442 63.545 18.209 -99.200 -91.000 HIS 156 0.900 81.221 76.326 23.074 -99.200 -91.000 TRP 176 1.040 74.129 56.535 3.457 -99.200 -91.000 TRP6 176 1.020 74.176 54.176 3.251 -99.200 -91.000 HIS 178 0.900 65.830 57.109 10.060 -99.200 -91.000 PHE 183 1.000 66.175 52.512 -0.192 -99.200 -91.000 PHE 184 1.000 72.627 48.980 0.911 -99.200 -91.000 PHE 194 1.000 78.816 45.758 16.930 -99.200 -91.000 HIS 206 0.900 76.551 58.834 18.515 -99.200 -91.000 PHE 216 1.000 71.226 54.873 19.635 -99.200 -91.000 TRP 230 1.040 89.650 56.769 28.701 -99.200 -91.000 TRP6 230 1.020 88.433 56.325 26.718 -99.200 -91.000 HIS 261 0.900 90.946 81.445 7.790 -99.200 -91.000 TRP 276 1.040 100.872 61.561 20.481 -99.200 -91.000 TRP6 276 1.020 99.279 60.257 21.643 -99.200 -91.000 PHE 281 1.000 98.329 67.703 34.570 -99.200 -91.000 PHE 285 1.000 92.926 53.846 28.984 -99.200 -91.000 PHE 287 1.000 93.778 57.977 24.688 -99.200 -91.000 PHE 289 1.000 94.083 68.175 19.363 -99.200 -91.000 PHE 297 1.000 77.130 64.439 20.100 -99.200 -91.000 PHE 298 1.000 78.609 64.719 24.707 -99.200 -91.000 PHE 311 1.000 69.928 58.034 30.797 -99.200 -91.000 PHE 327 1.000 97.798 48.423 23.409 -99.200 -91.000 PHE 328 1.000 95.438 52.062 26.896 -99.200 -91.000 TYR 331 0.840 102.267 50.546 22.876 -99.200 -91.000 PHE 336 1.000 104.316 48.013 33.694 -99.200 -91.000 PHE 349 1.000 102.350 50.570 43.062 -99.200 -91.000 HIS 359 0.900 92.993 62.744 37.303 -99.200 -91.000 TYR 372 0.840 94.201 49.777 43.104 -99.200 -91.000 TRP 375 1.040 101.696 49.525 52.740 -99.200 -91.000 TRP6 375 1.020 103.835 50.191 51.985 -99.200 -91.000 HIS 395 0.900 91.262 57.246 36.922 -99.200 -91.000 HIS 403 0.900 79.021 57.401 38.255 -99.200 -91.000 PHE 404 1.000 76.371 54.512 30.437 -99.200 -91.000 TYR 408 0.840 70.716 53.146 29.982 -99.200 -91.000 PHE 411 1.000 66.359 58.073 35.567 -99.200 -91.000 TYR 416 0.840 70.008 41.443 29.365 -99.200 -91.000 TYR 418 0.840 81.054 42.125 27.986 -99.200 -91.000 PHE 419 1.000 86.059 40.356 35.040 -99.200 -91.000 PHE 420 1.000 86.737 37.962 26.322 -99.200 -91.000 HIS 422 0.900 89.699 31.922 26.471 -99.200 -91.000 TRP 429 1.040 99.715 42.001 22.360 -99.200 -91.000 TRP6 429 1.020 101.136 43.888 22.248 -99.200 -91.000 TRP 432 1.040 103.911 41.685 30.858 -99.200 -91.000 TRP6 432 1.020 102.808 43.771 31.074 -99.200 -91.000 HIS 437 0.900 90.986 48.854 26.080 -99.200 -91.000 TYR 439 0.840 94.497 41.708 21.668 -99.200 -91.000 PHE 443 1.000 87.639 34.610 21.743 -99.200 -91.000 PHE 445 1.000 83.528 42.894 14.448 -99.200 -91.000 TYR 455 0.840 91.328 32.623 17.532 -99.200 -91.000 HIS 468 0.900 72.034 32.825 19.103 -99.200 -91.000 TYR 469 0.840 75.485 34.619 25.648 -99.200 -91.000 TRP 470 1.040 78.295 41.537 21.227 -99.200 -91.000 TRP6 470 1.020 78.711 40.565 23.345 -99.200 -91.000 PHE 473 1.000 71.199 44.154 23.836 -99.200 -91.000 TRP 485 1.040 74.227 38.376 30.558 -99.200 -91.000 TRP6 485 1.020 75.590 38.841 28.686 -99.200 -91.000 PHE 488 1.000 73.946 46.126 37.220 -99.200 -91.000 PHE 495 1.000 80.205 40.196 37.379 -99.200 -91.000 HIS 506 0.900 81.185 35.428 39.541 -99.200 -91.000 PHE 516 1.000 90.878 54.864 45.960 -99.200 -91.000 TRP 517 1.040 89.947 53.516 41.194 -99.200 -91.000 TRP6 517 1.020 91.703 55.047 40.773 -99.200 -91.000 PHE 520 1.000 88.763 58.348 50.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjaA1 SER 4 HA 0.03 -0.05 0.22 -0.75 4.49 3.93 2vjaA1 SER 4 HB2 0.03 0.05 0.08 -0.04 3.95 4.06 2vjaA1 SER 4 HB3 0.05 -0.04 0.07 -0.04 3.93 3.98 2vjaA1 GLU 5 H 0.05 0.07 0.12 -0.55 8.60 8.29 2vjaA1 GLU 5 HA 0.09 0.21 0.48 -0.75 4.29 4.32 2vjaA1 GLU 5 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 2vjaA1 GLU 5 HB3 0.06 -0.07 0.04 -0.04 1.99 1.98 2vjaA1 GLU 5 HG2 0.13 0.04 -0.04 -0.04 2.34 2.42 2vjaA1 GLU 5 HG3 0.10 0.05 0.11 -0.04 2.34 2.57 2vjaA1 LEU 6 H 0.08 -0.05 -0.21 -0.55 8.37 7.64 2vjaA1 LEU 6 HA 0.16 0.22 0.71 -0.75 4.35 4.70 2vjaA1 LEU 6 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.57 2vjaA1 LEU 6 HB3 -0.03 0.01 -0.09 -0.04 1.64 1.49 2vjaA1 LEU 6 HG 0.01 -0.07 -0.17 -0.04 1.64 1.37 2vjaA1 LEU 6 HD13 -0.04 0.02 -0.11 -0.04 0.93 0.76 2vjaA1 LEU 6 HD23 -0.14 0.03 -0.27 -0.04 0.89 0.47 2vjaA1 LEU 7 H 0.11 0.10 -0.34 -0.55 8.37 7.69 2vjaA1 LEU 7 HA 0.17 0.27 0.97 -0.75 4.35 5.01 2vjaA1 LEU 7 HB2 0.07 -0.15 0.04 -0.04 1.64 1.55 2vjaA1 LEU 7 HB3 0.05 0.14 0.12 -0.04 1.64 1.91 2vjaA1 LEU 7 HG 0.09 -0.05 -0.06 -0.04 1.64 1.58 2vjaA1 LEU 7 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 2vjaA1 LEU 7 HD23 0.08 0.02 -0.17 -0.04 0.89 0.78 2vjaA1 VAL 8 H 0.15 0.55 0.31 -0.55 8.24 8.71 2vjaA1 VAL 8 HA -0.10 0.22 0.97 -0.75 4.13 4.47 2vjaA1 VAL 8 HB -0.30 -0.08 -0.01 -0.04 2.12 1.69 2vjaA1 VAL 8 HG13 -0.80 0.01 -0.21 -0.04 0.97 -0.06 2vjaA1 VAL 8 HG23 -0.21 0.01 -0.31 -0.04 0.95 0.40 2vjaA1 ASN 9 H -0.21 0.23 0.14 -0.55 8.53 8.15 2vjaA1 ASN 9 HA -0.10 0.06 0.76 -0.75 4.76 4.73 2vjaA1 ASN 9 HB2 -0.28 0.01 0.17 -0.04 2.88 2.73 2vjaA1 ASN 9 HB3 -0.24 0.06 -0.04 -0.04 2.79 2.52 2vjaA1 ASN 9 HD21 -0.04 -0.01 -0.12 -0.04 7.03 6.82 2vjaA1 ASN 9 HD22 -0.08 -0.04 -0.14 -0.04 7.74 7.44 2vjaA1 THR 10 H -0.07 0.62 0.23 -0.55 8.28 8.51 2vjaA1 THR 10 HA -0.24 0.20 0.80 -0.75 4.39 4.40 2vjaA1 THR 10 HB 0.13 -0.03 0.12 -0.04 4.32 4.50 2vjaA1 THR 10 HG23 0.40 0.04 -0.12 -0.04 1.22 1.50 2vjaA1 LYS 11 H -0.06 0.22 0.14 -0.55 8.42 8.16 2vjaA1 LYS 11 HA -0.15 0.08 0.38 -0.75 4.32 3.88 2vjaA1 LYS 11 HB2 -0.05 0.02 0.05 -0.04 1.87 1.84 2vjaA1 LYS 11 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.81 2vjaA1 LYS 11 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 2vjaA1 LYS 11 HG3 0.23 0.05 0.11 -0.04 1.46 1.80 2vjaA1 LYS 11 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 2vjaA1 LYS 11 HD3 0.01 -0.06 0.05 -0.04 1.68 1.63 2vjaA1 LYS 11 HE2 0.10 0.38 0.18 -0.04 2.99 3.61 2vjaA1 LYS 11 HE3 0.02 -0.05 0.09 -0.04 2.99 3.00 2vjaA1 SER 12 H -0.12 -0.01 -0.47 -0.55 8.46 7.31 2vjaA1 SER 12 HA -0.24 0.20 0.89 -0.75 4.49 4.58 2vjaA1 SER 12 HB2 -0.07 0.01 -0.08 -0.04 3.95 3.77 2vjaA1 SER 12 HB3 -0.18 0.03 -0.06 -0.04 3.93 3.68 2vjaA1 GLY 13 H -0.42 0.25 -0.08 -0.55 8.43 7.63 2vjaA1 GLY 13 HA2 -0.52 0.03 0.33 -0.51 4.01 3.34 2vjaA1 GLY 13 HA3 -1.73 0.20 0.73 -0.51 4.01 2.69 2vjaA1 LYS 14 H 0.05 0.24 0.19 -0.55 8.42 8.35 2vjaA1 LYS 14 HA 0.14 0.26 0.93 -0.75 4.32 4.89 2vjaA1 LYS 14 HB2 0.22 0.01 0.04 -0.04 1.87 2.10 2vjaA1 LYS 14 HB3 0.16 0.02 -0.01 -0.04 1.79 1.92 2vjaA1 LYS 14 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.38 2vjaA1 LYS 14 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.40 2vjaA1 LYS 14 HD2 0.07 -0.06 -0.12 -0.04 1.69 1.54 2vjaA1 LYS 14 HD3 0.05 0.01 -0.10 -0.04 1.68 1.60 2vjaA1 LYS 14 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 2vjaA1 LYS 14 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2vjaA1 VAL 15 H 0.26 0.61 0.41 -0.55 8.24 8.98 2vjaA1 VAL 15 HA 0.47 0.19 0.96 -0.75 4.13 5.00 2vjaA1 VAL 15 HB 0.44 0.02 -0.03 -0.04 2.12 2.51 2vjaA1 VAL 15 HG13 0.50 0.01 -0.25 -0.04 0.97 1.18 2vjaA1 VAL 15 HG23 0.43 0.02 -0.02 -0.04 0.95 1.34 2vjaA1 MET 16 H 0.29 0.59 0.28 -0.55 8.47 9.09 2vjaA1 MET 16 HA 0.21 0.28 1.04 -0.75 4.52 5.30 2vjaA1 MET 16 HB2 0.13 -0.08 -0.05 -0.04 2.15 2.11 2vjaA1 MET 16 HB3 0.11 -0.07 0.16 -0.04 2.03 2.19 2vjaA1 MET 16 HG2 0.04 -0.10 -0.03 -0.04 2.63 2.50 2vjaA1 MET 16 HG3 0.03 0.27 -0.15 -0.04 2.56 2.67 2vjaA1 MET 16 HE3 0.05 -0.02 -0.06 -0.04 2.10 2.03 2vjaA1 GLY 17 H 0.13 0.73 0.25 -0.55 8.43 8.99 2vjaA1 GLY 17 HA2 -0.22 0.23 0.64 -0.51 4.01 4.15 2vjaA1 GLY 17 HA3 -0.99 -0.03 0.39 -0.51 4.01 2.87 2vjaA1 THR 18 H -0.41 0.44 0.38 -0.55 8.28 8.13 2vjaA1 THR 18 HA -0.11 0.02 0.71 -0.75 4.39 4.26 2vjaA1 THR 18 HB -0.10 0.04 -0.05 -0.04 4.32 4.17 2vjaA1 THR 18 HG23 -0.16 0.08 0.11 -0.04 1.22 1.21 2vjaA1 ARG 19 H -0.05 0.11 0.14 -0.55 8.46 8.10 2vjaA1 ARG 19 HA -0.01 0.14 0.60 -0.75 4.34 4.32 2vjaA1 ARG 19 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.87 2vjaA1 ARG 19 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 2vjaA1 ARG 19 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.44 2vjaA1 ARG 19 HG3 0.05 0.08 -0.07 -0.04 1.67 1.68 2vjaA1 ARG 19 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.07 2vjaA1 ARG 19 HD3 -0.08 -0.03 -0.05 -0.04 3.22 3.02 2vjaA1 VAL 20 H 0.05 0.72 0.44 -0.55 8.24 8.90 2vjaA1 VAL 20 HA 0.03 0.21 1.11 -0.75 4.13 4.73 2vjaA1 VAL 20 HB 0.01 0.03 0.06 -0.04 2.12 2.18 2vjaA1 VAL 20 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2vjaA1 VAL 20 HG23 0.12 0.03 -0.06 -0.04 0.95 0.99 2vjaA1 PRO 21 HA -0.52 0.37 0.76 -0.51 4.44 4.53 2vjaA1 PRO 21 HB2 -0.19 -0.08 0.04 -0.04 2.28 2.00 2vjaA1 PRO 21 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 2vjaA1 PRO 21 HG2 -0.08 -0.01 0.09 -0.04 2.03 1.99 2vjaA1 PRO 21 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 2vjaA1 PRO 21 HD2 -0.02 0.09 0.27 -0.04 3.68 3.98 2vjaA1 PRO 21 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 2vjaA1 VAL 22 H -0.37 0.48 0.04 -0.55 8.24 7.84 2vjaA1 VAL 22 HA -0.20 -0.03 0.41 -0.75 4.13 3.56 2vjaA1 VAL 22 HB -0.27 0.13 -0.21 -0.04 2.12 1.73 2vjaA1 VAL 22 HG13 -0.36 0.02 -0.32 -0.04 0.97 0.28 2vjaA1 VAL 22 HG23 -0.32 0.02 -0.34 -0.04 0.95 0.26 2vjaA1 LEU 23 H -0.06 0.11 0.05 -0.55 8.37 7.92 2vjaA1 LEU 23 HA -0.05 -0.03 0.34 -0.75 4.35 3.86 2vjaA1 LEU 23 HB2 -0.22 0.18 -0.10 -0.04 1.64 1.46 2vjaA1 LEU 23 HB3 -0.01 0.03 0.12 -0.04 1.64 1.74 2vjaA1 LEU 23 HG 0.11 -0.10 -0.19 -0.04 1.64 1.42 2vjaA1 LEU 23 HD13 0.16 0.02 -0.06 -0.04 0.93 1.01 2vjaA1 LEU 23 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 2vjaA1 SER 24 H -0.11 -0.01 -0.07 -0.55 8.46 7.72 2vjaA1 SER 24 HA -0.10 -0.04 0.28 -0.75 4.49 3.89 2vjaA1 SER 24 HB2 -0.02 -0.02 0.18 -0.04 3.95 4.05 2vjaA1 SER 24 HB3 -0.03 -0.10 -0.03 -0.04 3.93 3.73 2vjaA1 SER 25 H -0.30 -0.01 -0.26 -0.55 8.46 7.34 2vjaA1 SER 25 HA 0.04 0.04 0.45 -0.75 4.49 4.27 2vjaA1 SER 25 HB2 -0.03 0.13 -0.12 -0.04 3.95 3.90 2vjaA1 SER 25 HB3 -0.42 0.19 -0.05 -0.04 3.93 3.62 2vjaA1 HIS 26 H 0.11 0.30 0.22 -0.55 8.41 8.50 2vjaA1 HIS 26 HA -0.07 0.20 0.86 -0.75 4.63 4.87 2vjaA1 HIS 26 HB2 0.01 -0.04 -0.08 -0.04 3.26 3.11 2vjaA1 HIS 26 HB3 -0.00 0.04 0.01 -0.04 3.20 3.20 2vjaA1 HIS 26 HD2 -0.02 0.01 -0.33 -0.04 6.97 6.58 2vjaA1 HIS 26 HE1 -0.01 -0.02 -0.16 -0.04 7.75 7.52 2vjaA1 ILE 27 H 0.11 0.61 0.36 -0.55 8.25 8.78 2vjaA1 ILE 27 HA 0.15 0.05 0.59 -0.75 4.18 4.22 2vjaA1 ILE 27 HB 0.22 0.26 0.06 -0.04 1.89 2.38 2vjaA1 ILE 27 HG12 0.06 -0.06 -0.20 -0.04 1.49 1.25 2vjaA1 ILE 27 HG13 0.21 0.00 -0.28 -0.04 1.21 1.10 2vjaA1 ILE 27 HG23 0.23 -0.05 -0.12 -0.04 0.93 0.95 2vjaA1 ILE 27 HD13 0.18 -0.03 -0.11 -0.04 0.88 0.88 2vjaA1 SER 28 H 0.16 0.60 0.21 -0.55 8.46 8.89 2vjaA1 SER 28 HA -0.03 0.04 0.68 -0.75 4.49 4.43 2vjaA1 SER 28 HB2 0.27 0.06 0.10 -0.04 3.95 4.34 2vjaA1 SER 28 HB3 -0.04 -0.00 -0.01 -0.04 3.93 3.83 2vjaA1 ALA 29 H -0.30 0.37 0.36 -0.55 8.40 8.28 2vjaA1 ALA 29 HA -0.31 0.27 1.12 -0.75 4.34 4.66 2vjaA1 ALA 29 HB3 -0.24 -0.00 0.04 -0.04 1.41 1.16 2vjaA1 PHE 30 H -0.13 0.78 0.30 -0.55 8.34 8.74 2vjaA1 PHE 30 HA -0.04 0.29 1.02 -0.75 4.62 5.13 2vjaA1 PHE 30 HB2 -0.08 -0.07 0.19 -0.04 3.15 3.15 2vjaA1 PHE 30 HB3 0.07 0.03 -0.01 -0.04 3.06 3.12 2vjaA1 PHE 30 HD2 0.15 0.03 -0.19 -0.04 7.28 7.23 2vjaA1 PHE 30 HE2 0.20 0.11 -0.11 -0.04 7.38 7.54 2vjaA1 PHE 30 HZ 0.16 0.23 -0.01 -0.04 7.32 7.66 2vjaA1 LEU 31 H -0.10 0.69 0.03 -0.55 8.37 8.45 2vjaA1 LEU 31 HA -0.15 0.06 0.91 -0.75 4.35 4.42 2vjaA1 LEU 31 HB2 -0.16 -0.01 -0.60 -0.04 1.64 0.83 2vjaA1 LEU 31 HB3 -0.20 -0.07 -0.41 -0.04 1.64 0.93 2vjaA1 LEU 31 HG -0.34 0.10 -0.35 -0.04 1.64 1.02 2vjaA1 LEU 31 HD13 -0.61 0.01 -0.24 -0.04 0.93 0.05 2vjaA1 LEU 31 HD23 -0.63 0.00 -0.28 -0.04 0.89 -0.07 2vjaA1 GLY 32 H 0.04 0.06 0.00 -0.55 8.43 7.99 2vjaA1 GLY 32 HA2 0.06 -0.08 0.21 -0.51 4.01 3.68 2vjaA1 GLY 32 HA3 -0.00 0.11 0.31 -0.51 4.01 3.91 2vjaA1 ILE 33 H -0.06 0.58 0.06 -0.55 8.25 8.28 2vjaA1 ILE 33 HA -0.48 0.17 0.55 -0.75 4.18 3.67 2vjaA1 ILE 33 HB -0.39 -0.02 0.03 -0.04 1.89 1.47 2vjaA1 ILE 33 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 2vjaA1 ILE 33 HG13 -0.02 -0.01 -0.33 -0.04 1.21 0.82 2vjaA1 ILE 33 HG23 -0.32 0.02 -0.23 -0.04 0.93 0.36 2vjaA1 ILE 33 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.79 2vjaA1 PRO 34 HA -0.82 0.12 0.60 -0.51 4.44 3.83 2vjaA1 PRO 34 HB2 -0.57 0.06 -0.00 -0.04 2.28 1.73 2vjaA1 PRO 34 HB3 -0.65 -0.01 0.07 -0.04 2.02 1.39 2vjaA1 PRO 34 HG2 -1.01 0.03 0.07 -0.04 2.03 1.08 2vjaA1 PRO 34 HG3 -2.51 0.02 0.04 -0.04 2.03 -0.46 2vjaA1 PRO 34 HD2 -1.52 0.05 0.17 -0.04 3.68 2.35 2vjaA1 PRO 34 HD3 -1.60 0.25 0.22 -0.04 3.65 2.48 2vjaA1 PHE 35 H -0.80 0.30 0.24 -0.55 8.34 7.52 2vjaA1 PHE 35 HA -0.34 0.22 0.88 -0.75 4.62 4.63 2vjaA1 PHE 35 HB2 -0.21 0.03 0.03 -0.04 3.15 2.95 2vjaA1 PHE 35 HB3 -0.66 0.03 -0.13 -0.04 3.06 2.26 2vjaA1 PHE 35 HD2 -0.15 -0.01 -0.43 -0.04 7.28 6.65 2vjaA1 PHE 35 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.23 2vjaA1 PHE 35 HZ 0.01 0.09 -0.07 -0.04 7.32 7.30 2vjaA1 ALA 36 H -0.62 0.22 0.14 -0.55 8.40 7.60 2vjaA1 ALA 36 HA -0.02 0.07 0.74 -0.75 4.34 4.37 2vjaA1 ALA 36 HB3 -0.20 -0.00 -0.07 -0.04 1.41 1.10 2vjaA1 GLU 37 H -0.05 0.74 0.15 -0.55 8.60 8.90 2vjaA1 GLU 37 HA -0.06 0.09 0.60 -0.75 4.29 4.17 2vjaA1 GLU 37 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.08 2vjaA1 GLU 37 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 2vjaA1 GLU 37 HG2 0.03 0.18 -0.20 -0.04 2.34 2.31 2vjaA1 GLU 37 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 2vjaA1 PRO 38 HA -0.11 0.03 0.40 -0.51 4.44 4.26 2vjaA1 PRO 38 HB2 -0.01 -0.04 0.14 -0.04 2.28 2.32 2vjaA1 PRO 38 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.96 2vjaA1 PRO 38 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 2vjaA1 PRO 38 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2vjaA1 PRO 38 HD2 -0.01 0.06 0.19 -0.04 3.68 3.89 2vjaA1 PRO 38 HD3 -0.05 0.22 0.27 -0.04 3.65 4.05 2vjaA1 PRO 39 HA -0.03 0.14 0.46 -0.51 4.44 4.49 2vjaA1 PRO 39 HB2 -0.04 0.03 0.14 -0.04 2.28 2.36 2vjaA1 PRO 39 HB3 -0.04 0.09 0.10 -0.04 2.02 2.14 2vjaA1 PRO 39 HG2 -0.06 0.04 0.11 -0.04 2.03 2.08 2vjaA1 PRO 39 HG3 -0.06 -0.05 0.10 -0.04 2.03 1.99 2vjaA1 PRO 39 HD2 -0.10 -0.08 0.24 -0.04 3.68 3.70 2vjaA1 PRO 39 HD3 -0.12 0.27 0.21 -0.04 3.65 3.96 2vjaA1 VAL 40 H -0.03 0.55 -0.20 -0.55 8.24 8.02 2vjaA1 VAL 40 HA -0.05 0.21 0.81 -0.75 4.13 4.35 2vjaA1 VAL 40 HB -0.02 -0.08 0.09 -0.04 2.12 2.07 2vjaA1 VAL 40 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 2vjaA1 VAL 40 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.83 2vjaA1 GLY 41 H -0.02 0.13 0.14 -0.55 8.43 8.13 2vjaA1 GLY 41 HA2 -0.01 0.13 0.39 -0.51 4.01 4.01 2vjaA1 GLY 41 HA3 -0.00 -0.01 0.43 -0.51 4.01 3.92 2vjaA1 ASN 42 H 0.01 0.12 0.22 -0.55 8.53 8.33 2vjaA1 ASN 42 HA 0.04 0.13 0.50 -0.75 4.76 4.67 2vjaA1 ASN 42 HB2 0.02 -0.02 0.13 -0.04 2.88 2.98 2vjaA1 ASN 42 HB3 0.04 0.03 0.12 -0.04 2.79 2.94 2vjaA1 ASN 42 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 2vjaA1 ASN 42 HD22 0.08 0.01 0.04 -0.04 7.74 7.83 2vjaA1 MET 43 H -0.01 0.48 -0.56 -0.55 8.47 7.83 2vjaA1 MET 43 HA 0.01 0.15 0.68 -0.75 4.52 4.60 2vjaA1 MET 43 HB2 -0.02 0.08 -0.04 -0.04 2.15 2.13 2vjaA1 MET 43 HB3 -0.01 0.01 0.05 -0.04 2.03 2.04 2vjaA1 MET 43 HG2 0.01 0.01 -0.09 -0.04 2.63 2.52 2vjaA1 MET 43 HG3 0.00 -0.10 -0.06 -0.04 2.56 2.36 2vjaA1 MET 43 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 2vjaA1 ARG 44 H -0.07 0.31 -0.48 -0.55 8.46 7.67 2vjaA1 ARG 44 HA -0.18 0.11 0.42 -0.75 4.34 3.93 2vjaA1 ARG 44 HB2 -0.20 -0.05 0.07 -0.04 1.90 1.68 2vjaA1 ARG 44 HB3 -0.33 0.04 0.04 -0.04 1.80 1.51 2vjaA1 ARG 44 HG2 -2.01 0.03 -0.19 -0.04 1.67 -0.54 2vjaA1 ARG 44 HG3 -0.39 -0.06 0.07 -0.04 1.67 1.25 2vjaA1 ARG 44 HD2 -0.51 0.05 -0.09 -0.04 3.22 2.63 2vjaA1 ARG 44 HD3 -0.78 -0.09 -0.09 -0.04 3.22 2.22 2vjaA1 PHE 45 H -0.16 0.18 0.21 -0.55 8.34 8.01 2vjaA1 PHE 45 HA -0.05 0.05 0.34 -0.75 4.62 4.20 2vjaA1 PHE 45 HB2 -0.04 0.37 0.22 -0.04 3.15 3.66 2vjaA1 PHE 45 HB3 -0.06 -0.17 0.14 -0.04 3.06 2.92 2vjaA1 PHE 45 HD2 -0.10 0.13 -0.12 -0.04 7.28 7.15 2vjaA1 PHE 45 HE2 -0.26 -0.10 -0.38 -0.04 7.38 6.60 2vjaA1 PHE 45 HZ -0.27 -0.01 -0.17 -0.04 7.32 6.82 2vjaA1 ARG 46 H 0.04 0.31 -0.79 -0.55 8.46 7.47 2vjaA1 ARG 46 HA 0.05 0.02 0.51 -0.75 4.34 4.17 2vjaA1 ARG 46 HB2 0.05 0.07 -0.03 -0.04 1.90 1.95 2vjaA1 ARG 46 HB3 0.02 0.07 0.02 -0.04 1.80 1.87 2vjaA1 ARG 46 HG2 0.03 0.03 0.03 -0.04 1.67 1.71 2vjaA1 ARG 46 HG3 0.03 0.04 0.13 -0.04 1.67 1.83 2vjaA1 ARG 46 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2vjaA1 ARG 46 HD3 0.03 -0.10 -0.00 -0.04 3.22 3.11 2vjaA1 ARG 47 H 0.03 0.07 0.10 -0.55 8.46 8.11 2vjaA1 ARG 47 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 2vjaA1 ARG 47 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 2vjaA1 ARG 47 HB3 0.04 0.09 0.05 -0.04 1.80 1.93 2vjaA1 ARG 47 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 2vjaA1 ARG 47 HG3 0.03 -0.00 0.08 -0.04 1.67 1.74 2vjaA1 ARG 47 HD2 0.03 -0.01 0.01 -0.04 3.22 3.22 2vjaA1 ARG 47 HD3 0.04 0.03 0.00 -0.04 3.22 3.25 2vjaA1 PRO 48 HA 0.01 0.11 0.52 -0.51 4.44 4.58 2vjaA1 PRO 48 HB2 0.08 0.03 -0.06 -0.04 2.28 2.29 2vjaA1 PRO 48 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 2vjaA1 PRO 48 HG2 0.08 0.04 -0.05 -0.04 2.03 2.06 2vjaA1 PRO 48 HG3 0.10 0.00 -0.31 -0.04 2.03 1.78 2vjaA1 PRO 48 HD2 0.04 0.01 0.17 -0.04 3.68 3.87 2vjaA1 PRO 48 HD3 0.03 0.14 0.17 -0.04 3.65 3.95 2vjaA1 GLU 49 H 0.01 0.17 0.19 -0.55 8.60 8.43 2vjaA1 GLU 49 HA 0.04 0.20 0.82 -0.75 4.29 4.60 2vjaA1 GLU 49 HB2 0.02 0.02 0.01 -0.04 2.09 2.11 2vjaA1 GLU 49 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 2vjaA1 GLU 49 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 2vjaA1 GLU 49 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 2vjaA1 PRO 50 HA 0.12 0.13 0.47 -0.51 4.44 4.65 2vjaA1 PRO 50 HB2 0.10 0.11 -0.09 -0.04 2.28 2.36 2vjaA1 PRO 50 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 2vjaA1 PRO 50 HG2 0.06 -0.00 0.01 -0.04 2.03 2.05 2vjaA1 PRO 50 HG3 0.06 0.03 0.04 -0.04 2.03 2.11 2vjaA1 PRO 50 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 2vjaA1 PRO 50 HD3 0.06 0.16 0.14 -0.04 3.65 3.97 2vjaA1 LYS 51 H 0.12 0.31 -0.11 -0.55 8.42 8.18 2vjaA1 LYS 51 HA 0.05 -0.04 0.13 -0.75 4.32 3.71 2vjaA1 LYS 51 HB2 -0.05 -0.07 -0.50 -0.04 1.87 1.21 2vjaA1 LYS 51 HB3 0.18 0.03 -0.21 -0.04 1.79 1.74 2vjaA1 LYS 51 HG2 0.08 0.03 -0.23 -0.04 1.46 1.29 2vjaA1 LYS 51 HG3 0.37 0.16 -0.49 -0.04 1.46 1.46 2vjaA1 LYS 51 HD2 0.08 -0.11 -0.07 -0.04 1.69 1.56 2vjaA1 LYS 51 HD3 -0.10 0.08 -0.11 -0.04 1.68 1.51 2vjaA1 LYS 51 HE2 -0.19 -0.03 -0.06 -0.04 2.99 2.66 2vjaA1 LYS 51 HE3 0.33 0.19 -0.08 -0.04 2.99 3.38 2vjaA1 LYS 52 H 0.11 0.02 0.11 -0.55 8.42 8.11 2vjaA1 LYS 52 HA 0.09 0.08 0.45 -0.75 4.32 4.18 2vjaA1 LYS 52 HB2 0.12 -0.07 0.11 -0.04 1.87 1.99 2vjaA1 LYS 52 HB3 0.09 0.05 0.05 -0.04 1.79 1.93 2vjaA1 LYS 52 HG2 0.06 0.04 0.01 -0.04 1.46 1.53 2vjaA1 LYS 52 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 2vjaA1 LYS 52 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 2vjaA1 LYS 52 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 2vjaA1 LYS 52 HE2 0.07 0.03 0.02 -0.04 2.99 3.07 2vjaA1 LYS 52 HE3 0.05 -0.06 0.01 -0.04 2.99 2.95 2vjaA1 PRO 53 HA -0.17 0.22 0.54 -0.51 4.44 4.52 2vjaA1 PRO 53 HB2 -0.04 -0.12 0.03 -0.04 2.28 2.11 2vjaA1 PRO 53 HB3 -0.18 0.10 0.12 -0.04 2.02 2.01 2vjaA1 PRO 53 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.02 2vjaA1 PRO 53 HG3 -0.06 0.10 0.17 -0.04 2.03 2.20 2vjaA1 PRO 53 HD2 0.04 -0.00 0.19 -0.04 3.68 3.86 2vjaA1 PRO 53 HD3 0.05 0.16 0.24 -0.04 3.65 4.05 2vjaA1 TRP 54 H -0.63 0.58 0.39 -0.55 7.97 7.77 2vjaA1 TRP 54 HA 0.11 0.09 0.89 -0.75 4.62 4.95 2vjaA1 TRP 54 HB2 0.22 -0.05 0.11 -0.04 3.23 3.47 2vjaA1 TRP 54 HB3 0.24 0.06 -0.03 -0.04 3.23 3.46 2vjaA1 TRP 54 HD1 0.22 0.19 -0.43 -0.04 7.22 7.16 2vjaA1 TRP 54 HE1 0.30 0.25 0.04 -0.04 10.20 10.74 2vjaA1 TRP 54 HE3 0.08 0.14 -0.12 -0.04 7.59 7.64 2vjaA1 TRP 54 HZ2 0.13 0.03 -0.39 -0.04 7.44 7.17 2vjaA1 TRP 54 HZ3 -0.06 0.06 -0.18 -0.04 7.13 6.92 2vjaA1 TRP 54 HH2 0.02 -0.00 -0.17 -0.04 7.19 7.00 2vjaA1 SER 55 H 0.29 0.10 0.18 -0.55 8.46 8.48 2vjaA1 SER 55 HA 0.05 0.18 0.90 -0.75 4.49 4.86 2vjaA1 SER 55 HB2 0.07 -0.07 0.10 -0.04 3.95 4.02 2vjaA1 SER 55 HB3 0.06 0.03 0.02 -0.04 3.93 4.00 2vjaA1 GLY 56 H 0.10 0.06 0.15 -0.55 8.43 8.19 2vjaA1 GLY 56 HA2 0.11 -0.02 0.35 -0.51 4.01 3.94 2vjaA1 GLY 56 HA3 0.15 0.12 0.51 -0.51 4.01 4.28 2vjaA1 VAL 57 H 0.13 0.09 0.11 -0.55 8.24 8.02 2vjaA1 VAL 57 HA 0.33 0.19 0.69 -0.75 4.13 4.59 2vjaA1 VAL 57 HB 0.10 -0.04 0.07 -0.04 2.12 2.20 2vjaA1 VAL 57 HG13 0.17 0.02 -0.34 -0.04 0.97 0.78 2vjaA1 VAL 57 HG23 0.11 -0.02 -0.11 -0.04 0.95 0.89 2vjaA1 TRP 58 H 0.63 0.79 0.21 -0.55 7.97 9.05 2vjaA1 TRP 58 HA -0.10 0.02 0.55 -0.75 4.62 4.32 2vjaA1 TRP 58 HB2 -0.60 0.05 0.08 -0.04 3.23 2.72 2vjaA1 TRP 58 HB3 0.07 -0.01 0.19 -0.04 3.23 3.44 2vjaA1 TRP 58 HD1 -0.06 -0.12 -0.80 -0.04 7.22 6.20 2vjaA1 TRP 58 HE1 -0.13 0.20 0.03 -0.04 10.20 10.26 2vjaA1 TRP 58 HE3 -1.68 0.01 -0.03 -0.04 7.59 5.84 2vjaA1 TRP 58 HZ2 0.01 -0.00 0.03 -0.04 7.44 7.43 2vjaA1 TRP 58 HZ3 -0.38 -0.01 -0.01 -0.04 7.13 6.68 2vjaA1 TRP 58 HH2 -0.09 -0.06 0.01 -0.04 7.19 7.01 2vjaA1 ASN 59 H -0.54 0.13 0.20 -0.55 8.53 7.78 2vjaA1 ASN 59 HA 0.03 0.07 0.60 -0.75 4.76 4.70 2vjaA1 ASN 59 HB2 -0.17 0.01 0.17 -0.04 2.88 2.85 2vjaA1 ASN 59 HB3 -0.26 0.01 0.26 -0.04 2.79 2.75 2vjaA1 ASN 59 HD21 -0.07 -0.02 0.01 -0.04 7.03 6.91 2vjaA1 ASN 59 HD22 -0.10 -0.01 0.04 -0.04 7.74 7.64 2vjaA1 ALA 60 H 0.17 0.49 0.33 -0.55 8.40 8.84 2vjaA1 ALA 60 HA 0.20 0.42 0.90 -0.75 4.34 5.10 2vjaA1 ALA 60 HB3 0.27 -0.04 -0.07 -0.04 1.41 1.54 2vjaA1 SER 61 H -0.01 0.09 -0.22 -0.55 8.46 7.77 2vjaA1 SER 61 HA -0.10 0.22 0.84 -0.75 4.49 4.69 2vjaA1 SER 61 HB2 -0.07 -0.04 0.07 -0.04 3.95 3.87 2vjaA1 SER 61 HB3 -0.04 0.08 -0.02 -0.04 3.93 3.91 2vjaA1 THR 62 H -0.05 0.25 -0.04 -0.55 8.28 7.89 2vjaA1 THR 62 HA -0.16 0.16 0.84 -0.75 4.39 4.47 2vjaA1 THR 62 HB -0.04 -0.02 0.04 -0.04 4.32 4.26 2vjaA1 THR 62 HG23 -0.06 -0.02 -0.24 -0.04 1.22 0.86 2vjaA1 TYR 63 H -0.08 0.06 0.05 -0.55 8.29 7.78 2vjaA1 TYR 63 HA -0.03 -0.00 0.23 -0.75 4.56 4.00 2vjaA1 TYR 63 HB2 -0.01 -0.05 0.06 -0.04 3.06 3.01 2vjaA1 TYR 63 HB3 -0.01 0.13 -0.04 -0.04 2.98 3.02 2vjaA1 TYR 63 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 2vjaA1 TYR 63 HE2 0.16 -0.00 -0.05 -0.04 6.85 6.91 2vjaA1 PRO 64 HA -0.19 0.15 0.56 -0.51 4.44 4.45 2vjaA1 PRO 64 HB2 -0.38 0.07 0.02 -0.04 2.28 1.95 2vjaA1 PRO 64 HB3 -0.41 0.06 0.02 -0.04 2.02 1.65 2vjaA1 PRO 64 HG2 0.04 0.07 -0.17 -0.04 2.03 1.92 2vjaA1 PRO 64 HG3 0.11 -0.01 -0.12 -0.04 2.03 1.96 2vjaA1 PRO 64 HD2 0.27 0.02 0.08 -0.04 3.68 4.01 2vjaA1 PRO 64 HD3 0.13 0.06 0.05 -0.04 3.65 3.85 2vjaA1 ASN 65 H -0.21 0.11 0.08 -0.55 8.53 7.96 2vjaA1 ASN 65 HA -0.06 0.07 0.44 -0.75 4.76 4.46 2vjaA1 ASN 65 HB2 -0.04 0.09 0.01 -0.04 2.88 2.89 2vjaA1 ASN 65 HB3 -0.04 0.10 -0.10 -0.04 2.79 2.71 2vjaA1 ASN 65 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.84 2vjaA1 ASN 65 HD22 -0.06 0.13 0.00 -0.04 7.74 7.77 2vjaA1 ASN 66 H -0.05 0.55 0.15 -0.55 8.53 8.64 2vjaA1 ASN 66 HA -0.03 0.06 0.72 -0.75 4.76 4.76 2vjaA1 ASN 66 HB2 -0.06 0.07 0.00 -0.04 2.88 2.85 2vjaA1 ASN 66 HB3 -0.09 0.04 0.07 -0.04 2.79 2.77 2vjaA1 ASN 66 HD21 -0.12 -0.07 -0.12 -0.04 7.03 6.68 2vjaA1 ASN 66 HD22 -0.06 0.09 -0.07 -0.04 7.74 7.66 2vjaA1 CYS 67 H -0.04 0.10 0.13 -0.55 8.50 8.15 2vjaA1 CYS 67 HA -0.08 0.27 0.41 -0.75 4.58 4.43 2vjaA1 CYS 67 HB2 -0.04 0.06 0.01 -0.04 2.97 2.96 2vjaA1 CYS 67 HB3 -0.06 -0.04 0.04 -0.04 2.97 2.87 2vjaA1 GLN 68 H -0.26 0.11 0.01 -0.55 8.47 7.78 2vjaA1 GLN 68 HA -0.12 0.03 0.42 -0.75 4.36 3.94 2vjaA1 GLN 68 HB2 -0.94 0.01 0.07 -0.04 2.15 1.25 2vjaA1 GLN 68 HB3 -0.31 -0.01 -0.06 -0.04 2.02 1.60 2vjaA1 GLN 68 HG2 -0.26 -0.04 -0.31 -0.04 2.40 1.76 2vjaA1 GLN 68 HG3 -0.44 -0.01 -0.06 -0.04 2.39 1.84 2vjaA1 GLN 68 HE21 -0.06 0.05 -0.10 -0.04 6.97 6.82 2vjaA1 GLN 68 HE22 -0.11 -0.11 -0.11 -0.04 7.69 7.32 2vjaA1 GLN 69 H 0.02 0.21 0.19 -0.55 8.47 8.35 2vjaA1 GLN 69 HA 0.21 0.06 0.58 -0.75 4.36 4.45 2vjaA1 GLN 69 HB2 0.15 0.12 0.22 -0.04 2.15 2.60 2vjaA1 GLN 69 HB3 0.06 0.07 -0.26 -0.04 2.02 1.84 2vjaA1 GLN 69 HG2 -0.01 0.08 -0.05 -0.04 2.40 2.38 2vjaA1 GLN 69 HG3 0.04 0.04 -0.16 -0.04 2.39 2.27 2vjaA1 GLN 69 HE21 -0.17 0.19 -0.11 -0.04 6.97 6.84 2vjaA1 GLN 69 HE22 -0.08 0.34 -0.08 -0.04 7.69 7.83 2vjaA1 TYR 70 H 0.45 0.24 0.21 -0.55 8.29 8.64 2vjaA1 TYR 70 HA 0.24 0.03 0.50 -0.75 4.56 4.57 2vjaA1 TYR 70 HB2 0.42 0.01 0.14 -0.04 3.06 3.59 2vjaA1 TYR 70 HB3 0.56 0.03 0.13 -0.04 2.98 3.67 2vjaA1 TYR 70 HD2 0.50 0.00 -0.14 -0.04 7.15 7.46 2vjaA1 TYR 70 HE2 0.12 -0.03 -0.10 -0.04 6.85 6.80 2vjaA1 VAL 71 H -0.44 0.17 0.17 -0.55 8.24 7.59 2vjaA1 VAL 71 HA -0.03 0.19 0.97 -0.75 4.13 4.51 2vjaA1 VAL 71 HB -0.12 -0.04 0.08 -0.04 2.12 2.00 2vjaA1 VAL 71 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 2vjaA1 VAL 71 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 2vjaA1 ASP 72 H 0.07 0.19 0.06 -0.55 8.40 8.16 2vjaA1 ASP 72 HA 0.06 0.06 0.51 -0.75 4.63 4.51 2vjaA1 ASP 72 HB2 0.29 0.05 0.04 -0.04 2.71 3.05 2vjaA1 ASP 72 HB3 0.23 0.06 0.11 -0.04 2.70 3.07 2vjaA1 GLU 73 H 0.01 0.23 0.17 -0.55 8.60 8.46 2vjaA1 GLU 73 HA 0.03 0.17 0.75 -0.75 4.29 4.49 2vjaA1 GLU 73 HB2 -0.02 0.04 0.08 -0.04 2.09 2.14 2vjaA1 GLU 73 HB3 -0.01 -0.00 0.15 -0.04 1.99 2.09 2vjaA1 GLU 73 HG2 -0.02 -0.00 -0.14 -0.04 2.34 2.14 2vjaA1 GLU 73 HG3 -0.07 0.11 -0.30 -0.04 2.34 2.04 2vjaA1 GLN 74 H 0.05 0.05 -0.20 -0.55 8.47 7.83 2vjaA1 GLN 74 HA -0.24 0.14 0.47 -0.75 4.36 3.97 2vjaA1 GLN 74 HB2 -0.04 -0.07 0.08 -0.04 2.15 2.08 2vjaA1 GLN 74 HB3 -1.37 0.02 -0.08 -0.04 2.02 0.55 2vjaA1 GLN 74 HG2 -0.12 -0.01 0.04 -0.04 2.40 2.26 2vjaA1 GLN 74 HG3 -0.44 0.04 0.02 -0.04 2.39 1.96 2vjaA1 GLN 74 HE21 -0.21 -0.01 0.04 -0.04 6.97 6.76 2vjaA1 GLN 74 HE22 -0.17 0.03 0.04 -0.04 7.69 7.55 2vjaA1 PHE 75 H 0.08 0.05 -0.22 -0.55 8.34 7.69 2vjaA1 PHE 75 HA 0.00 0.30 0.87 -0.75 4.62 5.04 2vjaA1 PHE 75 HB2 0.23 -0.10 0.15 -0.04 3.15 3.38 2vjaA1 PHE 75 HB3 -0.05 0.02 0.06 -0.04 3.06 3.04 2vjaA1 PHE 75 HD2 0.09 0.02 -0.04 -0.04 7.28 7.31 2vjaA1 PHE 75 HE2 -0.13 0.01 -0.05 -0.04 7.38 7.16 2vjaA1 PHE 75 HZ -0.16 0.04 -0.06 -0.04 7.32 7.10 2vjaA1 PRO 76 HA 0.08 0.01 0.40 -0.51 4.44 4.42 2vjaA1 PRO 76 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 2vjaA1 PRO 76 HB3 0.03 0.03 0.05 -0.04 2.02 2.10 2vjaA1 PRO 76 HG2 0.02 0.05 0.04 -0.04 2.03 2.09 2vjaA1 PRO 76 HG3 0.02 0.10 -0.03 -0.04 2.03 2.09 2vjaA1 PRO 76 HD2 0.06 0.07 0.12 -0.04 3.68 3.90 2vjaA1 PRO 76 HD3 0.01 0.38 -0.44 -0.04 3.65 3.56 2vjaA1 GLY 77 H 0.06 0.16 0.13 -0.55 8.43 8.23 2vjaA1 GLY 77 HA2 0.02 0.02 0.34 -0.51 4.01 3.87 2vjaA1 GLY 77 HA3 0.04 0.14 0.48 -0.51 4.01 4.16 2vjaA1 PHE 78 H 0.22 0.42 -0.71 -0.55 8.34 7.71 2vjaA1 PHE 78 HA -0.12 0.08 0.54 -0.75 4.62 4.37 2vjaA1 PHE 78 HB2 -0.08 0.10 -0.00 -0.04 3.15 3.12 2vjaA1 PHE 78 HB3 0.02 0.12 0.16 -0.04 3.06 3.32 2vjaA1 PHE 78 HD2 -0.29 0.04 0.02 -0.04 7.28 7.00 2vjaA1 PHE 78 HE2 -1.86 0.12 -0.05 -0.04 7.38 5.55 2vjaA1 PHE 78 HZ -1.36 0.09 -0.30 -0.04 7.32 5.71 2vjaA1 SER 79 H -0.39 0.26 0.22 -0.55 8.46 8.01 2vjaA1 SER 79 HA -0.26 0.08 0.33 -0.75 4.49 3.89 2vjaA1 SER 79 HB2 -0.26 0.02 0.08 -0.04 3.95 3.75 2vjaA1 SER 79 HB3 -0.23 0.11 0.14 -0.04 3.93 3.90 2vjaA1 GLY 80 H -2.32 0.10 -0.31 -0.55 8.43 5.35 2vjaA1 GLY 80 HA2 -0.29 0.09 0.36 -0.51 4.01 3.66 2vjaA1 GLY 80 HA3 -1.61 0.04 0.20 -0.51 4.01 2.13 2vjaA1 SER 81 H -0.11 0.21 -0.20 -0.55 8.46 7.81 2vjaA1 SER 81 HA 0.94 0.19 0.79 -0.75 4.49 5.66 2vjaA1 SER 81 HB2 0.64 -0.01 -0.02 -0.04 3.95 4.53 2vjaA1 SER 81 HB3 1.05 -0.01 -0.01 -0.04 3.93 4.91 2vjaA1 GLU 82 H 0.03 0.42 0.02 -0.55 8.60 8.53 2vjaA1 GLU 82 HA 0.09 0.10 0.46 -0.75 4.29 4.18 2vjaA1 GLU 82 HB2 -0.03 0.21 -0.00 -0.04 2.09 2.22 2vjaA1 GLU 82 HB3 -0.06 0.03 -0.09 -0.04 1.99 1.83 2vjaA1 GLU 82 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 2vjaA1 GLU 82 HG3 0.08 0.03 -0.01 -0.04 2.34 2.40 2vjaA1 MET 83 H -0.19 0.36 -0.33 -0.55 8.47 7.76 2vjaA1 MET 83 HA -0.32 0.05 0.33 -0.75 4.52 3.82 2vjaA1 MET 83 HB2 -0.67 -0.12 0.10 -0.04 2.15 1.42 2vjaA1 MET 83 HB3 -0.40 0.12 0.12 -0.04 2.03 1.83 2vjaA1 MET 83 HG2 -0.47 0.09 -0.17 -0.04 2.63 2.04 2vjaA1 MET 83 HG3 -2.11 -0.04 -0.31 -0.04 2.56 0.06 2vjaA1 MET 83 HE3 -0.97 -0.02 -0.06 -0.04 2.10 1.00 2vjaA1 TRP 84 H 0.02 0.24 -0.75 -0.55 7.97 6.94 2vjaA1 TRP 84 HA -0.17 0.12 0.83 -0.75 4.62 4.65 2vjaA1 TRP 84 HB2 0.03 0.11 -0.01 -0.04 3.23 3.32 2vjaA1 TRP 84 HB3 -0.08 -0.08 0.07 -0.04 3.23 3.10 2vjaA1 TRP 84 HD1 0.27 0.09 0.05 -0.04 7.22 7.58 2vjaA1 TRP 84 HE1 0.33 0.05 0.01 -0.04 10.20 10.55 2vjaA1 TRP 84 HE3 -0.18 0.02 -0.01 -0.04 7.59 7.38 2vjaA1 TRP 84 HZ2 -0.89 -0.03 -0.12 -0.04 7.44 6.35 2vjaA1 TRP 84 HZ3 -0.04 -0.02 -0.03 -0.04 7.13 6.99 2vjaA1 TRP 84 HH2 -0.31 0.08 0.03 -0.04 7.19 6.95 2vjaA1 ASN 85 H 0.04 0.40 -0.12 -0.55 8.53 8.31 2vjaA1 ASN 85 HA 0.05 0.05 0.59 -0.75 4.76 4.71 2vjaA1 ASN 85 HB2 0.01 0.12 0.12 -0.04 2.88 3.09 2vjaA1 ASN 85 HB3 0.01 0.08 0.04 -0.04 2.79 2.87 2vjaA1 ASN 85 HD21 0.12 0.29 0.03 -0.04 7.03 7.43 2vjaA1 ASN 85 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 2vjaA1 PRO 86 HA -0.09 -0.06 0.35 -0.51 4.44 4.13 2vjaA1 PRO 86 HB2 -0.04 0.03 0.06 -0.04 2.28 2.28 2vjaA1 PRO 86 HB3 -0.06 0.07 0.05 -0.04 2.02 2.03 2vjaA1 PRO 86 HG2 -0.03 0.06 0.03 -0.04 2.03 2.06 2vjaA1 PRO 86 HG3 -0.06 0.04 0.03 -0.04 2.03 2.00 2vjaA1 PRO 86 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 2vjaA1 PRO 86 HD3 0.00 0.11 0.23 -0.04 3.65 3.95 2vjaA1 ASN 87 H -0.11 0.07 0.06 -0.55 8.53 8.00 2vjaA1 ASN 87 HA -0.07 0.20 0.76 -0.75 4.76 4.90 2vjaA1 ASN 87 HB2 -0.08 -0.02 0.15 -0.04 2.88 2.90 2vjaA1 ASN 87 HB3 -0.12 0.05 -0.00 -0.04 2.79 2.68 2vjaA1 ASN 87 HD21 -0.23 0.64 -0.14 -0.04 7.03 7.25 2vjaA1 ASN 87 HD22 -0.12 -0.10 -0.01 -0.04 7.74 7.48 2vjaA1 ARG 88 H -0.06 0.20 -0.33 -0.55 8.46 7.72 2vjaA1 ARG 88 HA -0.03 0.07 0.29 -0.75 4.34 3.92 2vjaA1 ARG 88 HB2 -0.03 0.03 0.00 -0.04 1.90 1.86 2vjaA1 ARG 88 HB3 -0.02 0.09 0.11 -0.04 1.80 1.95 2vjaA1 ARG 88 HG2 -0.08 -0.27 -0.69 -0.04 1.67 0.58 2vjaA1 ARG 88 HG3 -0.06 -0.01 -0.18 -0.04 1.67 1.37 2vjaA1 ARG 88 HD2 -0.09 -0.10 -0.16 -0.04 3.22 2.84 2vjaA1 ARG 88 HD3 0.01 0.28 -0.22 -0.04 3.22 3.25 2vjaA1 GLU 89 H -0.03 0.13 0.06 -0.55 8.60 8.22 2vjaA1 GLU 89 HA -0.03 -0.02 0.36 -0.75 4.29 3.84 2vjaA1 GLU 89 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.13 2vjaA1 GLU 89 HB3 -0.04 0.04 -0.08 -0.04 1.99 1.86 2vjaA1 GLU 89 HG2 -0.03 0.01 0.01 -0.04 2.34 2.28 2vjaA1 GLU 89 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 2vjaA1 MET 90 H -0.04 0.05 0.20 -0.55 8.47 8.13 2vjaA1 MET 90 HA -0.06 0.41 0.76 -0.75 4.52 4.88 2vjaA1 MET 90 HB2 -0.04 -0.10 0.10 -0.04 2.15 2.07 2vjaA1 MET 90 HB3 -0.07 -0.08 -0.11 -0.04 2.03 1.73 2vjaA1 MET 90 HG2 -0.05 0.13 -0.08 -0.04 2.63 2.59 2vjaA1 MET 90 HG3 -0.04 -0.01 0.00 -0.04 2.56 2.48 2vjaA1 MET 90 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 2vjaA1 SER 91 H -0.08 0.71 0.15 -0.55 8.46 8.70 2vjaA1 SER 91 HA -0.08 0.01 0.50 -0.75 4.49 4.17 2vjaA1 SER 91 HB2 -0.04 0.12 -0.14 -0.04 3.95 3.86 2vjaA1 SER 91 HB3 -0.03 0.13 -0.26 -0.04 3.93 3.72 2vjaA1 GLU 92 H -0.10 0.17 0.11 -0.55 8.60 8.23 2vjaA1 GLU 92 HA -0.20 0.04 0.49 -0.75 4.29 3.87 2vjaA1 GLU 92 HB2 -0.09 -0.04 0.10 -0.04 2.09 2.01 2vjaA1 GLU 92 HB3 -0.10 0.17 -0.04 -0.04 1.99 1.97 2vjaA1 GLU 92 HG2 -0.40 0.01 0.09 -0.04 2.34 2.00 2vjaA1 GLU 92 HG3 -0.30 -0.09 0.07 -0.04 2.34 1.97 2vjaA1 ASP 93 H -0.03 0.03 -0.38 -0.55 8.40 7.47 2vjaA1 ASP 93 HA -0.01 0.09 0.55 -0.75 4.63 4.50 2vjaA1 ASP 93 HB2 0.01 -0.02 0.01 -0.04 2.71 2.68 2vjaA1 ASP 93 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 2vjaA1 CYS 94 H -0.02 0.29 -0.14 -0.55 8.50 8.08 2vjaA1 CYS 94 HA 0.25 0.20 0.61 -0.75 4.58 4.90 2vjaA1 CYS 94 HB2 0.05 -0.04 -0.17 -0.04 2.97 2.77 2vjaA1 CYS 94 HB3 0.00 0.23 -0.60 -0.04 2.97 2.56 2vjaA1 LEU 95 H -0.23 0.08 -0.07 -0.55 8.37 7.61 2vjaA1 LEU 95 HA -0.22 0.12 0.56 -0.75 4.35 4.06 2vjaA1 LEU 95 HB2 -0.63 0.03 0.08 -0.04 1.64 1.08 2vjaA1 LEU 95 HB3 -1.18 0.04 0.01 -0.04 1.64 0.47 2vjaA1 LEU 95 HG -0.17 -0.05 0.02 -0.04 1.64 1.39 2vjaA1 LEU 95 HD13 -0.12 0.05 -0.01 -0.04 0.93 0.81 2vjaA1 LEU 95 HD23 0.02 0.01 -0.20 -0.04 0.89 0.69 2vjaA1 TYR 96 H 0.10 0.40 0.14 -0.55 8.29 8.39 2vjaA1 TYR 96 HA -0.23 0.20 0.74 -0.75 4.56 4.51 2vjaA1 TYR 96 HB2 -0.01 -0.02 -0.17 -0.04 3.06 2.82 2vjaA1 TYR 96 HB3 -0.08 -0.06 -0.28 -0.04 2.98 2.52 2vjaA1 TYR 96 HD2 -0.14 0.08 -0.71 -0.04 7.15 6.34 2vjaA1 TYR 96 HE2 0.03 0.05 -0.32 -0.04 6.85 6.57 2vjaA1 LEU 97 H 0.01 0.57 0.24 -0.55 8.37 8.65 2vjaA1 LEU 97 HA 0.15 0.22 0.94 -0.75 4.35 4.91 2vjaA1 LEU 97 HB2 -0.03 0.05 0.04 -0.04 1.64 1.66 2vjaA1 LEU 97 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.49 2vjaA1 LEU 97 HG -0.44 0.13 -0.07 -0.04 1.64 1.22 2vjaA1 LEU 97 HD13 -0.52 -0.02 -0.31 -0.04 0.93 0.04 2vjaA1 LEU 97 HD23 -0.49 -0.01 -0.11 -0.04 0.89 0.24 2vjaA1 ASN 98 H 0.11 0.73 0.43 -0.55 8.53 9.26 2vjaA1 ASN 98 HA -0.11 0.29 1.17 -0.75 4.76 5.37 2vjaA1 ASN 98 HB2 0.13 -0.02 0.13 -0.04 2.88 3.08 2vjaA1 ASN 98 HB3 -0.46 0.03 0.05 -0.04 2.79 2.36 2vjaA1 ASN 98 HD21 0.25 -0.08 -0.20 -0.04 7.03 6.97 2vjaA1 ASN 98 HD22 0.33 0.09 -0.01 -0.04 7.74 8.11 2vjaA1 ILE 99 H -0.25 0.66 0.37 -0.55 8.25 8.48 2vjaA1 ILE 99 HA 0.12 0.39 1.18 -0.75 4.18 5.11 2vjaA1 ILE 99 HB -0.05 -0.06 0.03 -0.04 1.89 1.77 2vjaA1 ILE 99 HG12 -0.05 0.05 -0.26 -0.04 1.49 1.19 2vjaA1 ILE 99 HG13 -0.15 -0.08 -0.42 -0.04 1.21 0.52 2vjaA1 ILE 99 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 2vjaA1 ILE 99 HD13 -0.56 0.00 -0.16 -0.04 0.88 0.12 2vjaA1 TRP 100 H 0.42 0.57 0.30 -0.55 7.97 8.72 2vjaA1 TRP 100 HA 0.17 0.25 1.02 -0.75 4.62 5.31 2vjaA1 TRP 100 HB2 0.13 0.00 0.15 -0.04 3.23 3.48 2vjaA1 TRP 100 HB3 0.11 0.03 -0.07 -0.04 3.23 3.26 2vjaA1 TRP 100 HD1 0.02 0.11 -0.11 -0.04 7.22 7.20 2vjaA1 TRP 100 HE1 -0.03 0.01 -0.07 -0.04 10.20 10.06 2vjaA1 TRP 100 HE3 0.18 0.27 -0.15 -0.04 7.59 7.85 2vjaA1 TRP 100 HZ2 0.13 0.03 -0.03 -0.04 7.44 7.53 2vjaA1 TRP 100 HZ3 0.25 0.07 -0.07 -0.04 7.13 7.34 2vjaA1 TRP 100 HH2 0.34 0.13 -0.02 -0.04 7.19 7.60 2vjaA1 VAL 101 H 0.33 0.58 0.21 -0.55 8.24 8.81 2vjaA1 VAL 101 HA 0.25 0.24 0.98 -0.75 4.13 4.85 2vjaA1 VAL 101 HB 0.40 -0.14 0.07 -0.04 2.12 2.41 2vjaA1 VAL 101 HG13 0.22 0.09 0.02 -0.04 0.97 1.26 2vjaA1 VAL 101 HG23 0.36 -0.02 -0.18 -0.04 0.95 1.06 2vjaA1 PRO 102 HA 0.20 -0.03 0.55 -0.51 4.44 4.64 2vjaA1 PRO 102 HB2 0.10 0.08 -0.06 -0.04 2.28 2.36 2vjaA1 PRO 102 HB3 0.12 0.07 0.03 -0.04 2.02 2.21 2vjaA1 PRO 102 HG2 0.11 0.05 0.02 -0.04 2.03 2.16 2vjaA1 PRO 102 HG3 0.09 0.07 -0.12 -0.04 2.03 2.03 2vjaA1 PRO 102 HD2 0.17 0.08 0.11 -0.04 3.68 3.99 2vjaA1 PRO 102 HD3 0.17 0.31 -0.01 -0.04 3.65 4.07 2vjaA1 SER 103 H 0.17 0.23 0.24 -0.55 8.46 8.56 2vjaA1 SER 103 HA 0.11 0.04 0.73 -0.75 4.49 4.62 2vjaA1 SER 103 HB2 0.12 -0.09 -0.05 -0.04 3.95 3.89 2vjaA1 SER 103 HB3 0.13 0.12 0.08 -0.04 3.93 4.22 2vjaA1 PRO 104 HA 0.08 -0.06 0.39 -0.51 4.44 4.34 2vjaA1 PRO 104 HB2 0.05 0.11 -0.05 -0.04 2.28 2.35 2vjaA1 PRO 104 HB3 0.05 -0.06 0.08 -0.04 2.02 2.05 2vjaA1 PRO 104 HG2 0.05 0.08 -0.03 -0.04 2.03 2.10 2vjaA1 PRO 104 HG3 0.04 -0.02 0.05 -0.04 2.03 2.05 2vjaA1 PRO 104 HD2 0.06 0.15 0.32 -0.04 3.68 4.16 2vjaA1 PRO 104 HD3 0.06 0.01 0.20 -0.04 3.65 3.88 2vjaA1 ARG 105 H 0.09 -0.04 0.14 -0.55 8.46 8.10 2vjaA1 ARG 105 HA 0.12 0.29 0.43 -0.75 4.34 4.43 2vjaA1 ARG 105 HB2 0.12 -0.06 0.15 -0.04 1.90 2.07 2vjaA1 ARG 105 HB3 0.08 -0.13 0.15 -0.04 1.80 1.86 2vjaA1 ARG 105 HG2 0.08 0.28 -0.25 -0.04 1.67 1.73 2vjaA1 ARG 105 HG3 0.13 0.14 -0.08 -0.04 1.67 1.82 2vjaA1 ARG 105 HD2 0.05 -0.10 -0.06 -0.04 3.22 3.07 2vjaA1 ARG 105 HD3 0.05 -0.03 -0.30 -0.04 3.22 2.91 2vjaA1 PRO 106 HA 0.04 0.03 0.45 -0.51 4.44 4.45 2vjaA1 PRO 106 HB2 0.04 -0.02 0.08 -0.04 2.28 2.34 2vjaA1 PRO 106 HB3 0.05 0.04 0.10 -0.04 2.02 2.16 2vjaA1 PRO 106 HG2 0.08 0.04 -0.07 -0.04 2.03 2.04 2vjaA1 PRO 106 HG3 0.08 0.04 -0.03 -0.04 2.03 2.08 2vjaA1 PRO 106 HD2 0.12 0.07 0.21 -0.04 3.68 4.05 2vjaA1 PRO 106 HD3 0.10 0.23 0.15 -0.04 3.65 4.09 2vjaA1 LYS 107 H 0.03 0.17 0.13 -0.55 8.42 8.19 2vjaA1 LYS 107 HA 0.02 0.16 0.96 -0.75 4.32 4.71 2vjaA1 LYS 107 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2vjaA1 LYS 107 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2vjaA1 LYS 107 HG2 0.02 0.07 -0.10 -0.04 1.46 1.41 2vjaA1 LYS 107 HG3 0.02 -0.00 -0.23 -0.04 1.46 1.21 2vjaA1 LYS 107 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.61 2vjaA1 LYS 107 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2vjaA1 LYS 107 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2vjaA1 LYS 107 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2vjaA1 SER 108 H 0.00 0.14 -0.01 -0.55 8.46 8.05 2vjaA1 SER 108 HA -0.02 0.05 -0.06 -0.75 4.49 3.71 2vjaA1 SER 108 HB2 -0.02 -0.05 -0.03 -0.04 3.95 3.80 2vjaA1 SER 108 HB3 -0.01 0.07 -0.13 -0.04 3.93 3.81 2vjaA1 THR 109 H 0.03 0.55 -0.14 -0.55 8.28 8.17 2vjaA1 THR 109 HA 0.01 0.17 0.74 -0.75 4.39 4.55 2vjaA1 THR 109 HB 0.03 -0.07 -0.01 -0.04 4.32 4.24 2vjaA1 THR 109 HG23 0.06 0.09 -0.19 -0.04 1.22 1.14 2vjaA1 THR 110 H 0.01 0.15 0.22 -0.55 8.28 8.12 2vjaA1 THR 110 HA 0.01 0.16 0.57 -0.75 4.39 4.37 2vjaA1 THR 110 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 2vjaA1 THR 110 HG23 -0.01 0.03 -0.22 -0.04 1.22 0.98 2vjaA1 VAL 111 H 0.03 0.57 0.38 -0.55 8.24 8.67 2vjaA1 VAL 111 HA 0.09 0.28 1.09 -0.75 4.13 4.84 2vjaA1 VAL 111 HB 0.07 -0.03 0.02 -0.04 2.12 2.14 2vjaA1 VAL 111 HG13 0.12 0.00 -0.11 -0.04 0.97 0.93 2vjaA1 VAL 111 HG23 0.05 0.01 -0.17 -0.04 0.95 0.80 2vjaA1 MET 112 H 0.14 0.61 0.37 -0.55 8.47 9.04 2vjaA1 MET 112 HA 0.11 0.30 1.02 -0.75 4.52 5.20 2vjaA1 MET 112 HB2 0.07 -0.05 0.05 -0.04 2.15 2.18 2vjaA1 MET 112 HB3 -0.18 -0.05 -0.07 -0.04 2.03 1.70 2vjaA1 MET 112 HG2 -0.11 0.04 -0.09 -0.04 2.63 2.43 2vjaA1 MET 112 HG3 -0.01 0.02 -0.48 -0.04 2.56 2.04 2vjaA1 MET 112 HE3 -0.38 0.01 -0.24 -0.04 2.10 1.44 2vjaA1 VAL 113 H 0.31 0.92 0.44 -0.55 8.24 9.37 2vjaA1 VAL 113 HA 0.32 0.29 1.15 -0.75 4.13 5.13 2vjaA1 VAL 113 HB 0.12 -0.05 0.14 -0.04 2.12 2.29 2vjaA1 VAL 113 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.79 2vjaA1 VAL 113 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 2vjaA1 TRP 114 H 0.43 0.91 0.52 -0.55 7.97 9.29 2vjaA1 TRP 114 HA -0.60 0.29 0.88 -0.75 4.62 4.42 2vjaA1 TRP 114 HB2 -0.12 0.02 0.05 -0.04 3.23 3.13 2vjaA1 TRP 114 HB3 0.08 -0.00 0.27 -0.04 3.23 3.53 2vjaA1 TRP 114 HD1 -0.14 0.04 -0.03 -0.04 7.22 7.05 2vjaA1 TRP 114 HE1 -1.67 -0.06 -0.06 -0.04 10.20 8.37 2vjaA1 TRP 114 HE3 -2.47 0.12 -0.16 -0.04 7.59 5.04 2vjaA1 TRP 114 HZ2 -0.34 -0.10 -0.04 -0.04 7.44 6.92 2vjaA1 TRP 114 HZ3 -0.04 -0.01 -0.31 -0.04 7.13 6.74 2vjaA1 TRP 114 HH2 0.02 -0.12 -0.14 -0.04 7.19 6.91 2vjaA1 ILE 115 H -1.24 0.59 0.41 -0.55 8.25 7.47 2vjaA1 ILE 115 HA -0.52 0.17 0.96 -0.75 4.18 4.03 2vjaA1 ILE 115 HB -0.50 -0.06 0.12 -0.04 1.89 1.41 2vjaA1 ILE 115 HG12 -0.24 0.05 -0.22 -0.04 1.49 1.04 2vjaA1 ILE 115 HG13 -0.25 0.09 -0.30 -0.04 1.21 0.70 2vjaA1 ILE 115 HG23 -0.39 0.01 -0.12 -0.04 0.93 0.39 2vjaA1 ILE 115 HD13 -0.15 -0.00 -0.15 -0.04 0.88 0.53 2vjaA1 TYR 116 H -0.56 0.24 0.03 -0.55 8.29 7.45 2vjaA1 TYR 116 HA -0.58 -0.08 0.40 -0.75 4.56 3.56 2vjaA1 TYR 116 HB2 0.21 -0.03 0.12 -0.04 3.06 3.31 2vjaA1 TYR 116 HB3 0.07 0.07 0.07 -0.04 2.98 3.15 2vjaA1 TYR 116 HD2 0.05 0.12 -0.35 -0.04 7.15 6.94 2vjaA1 TYR 116 HE2 -0.34 0.03 -0.09 -0.04 6.85 6.41 2vjaA1 GLY 117 H 0.11 0.03 0.21 -0.55 8.43 8.24 2vjaA1 GLY 117 HA2 -0.10 0.13 0.83 -0.51 4.01 4.37 2vjaA1 GLY 117 HA3 -0.10 0.01 0.58 -0.51 4.01 3.99 2vjaA1 GLY 118 H -0.26 -0.26 0.33 -0.55 8.43 7.69 2vjaA1 GLY 118 HA2 -0.39 0.05 0.26 -0.51 4.01 3.42 2vjaA1 GLY 118 HA3 -0.29 0.47 0.76 -0.51 4.01 4.43 2vjaA1 GLY 119 H -0.43 -0.21 0.26 -0.55 8.43 7.51 2vjaA1 GLY 119 HA2 -0.54 0.07 0.33 -0.51 4.01 3.36 2vjaA1 GLY 119 HA3 -1.22 0.12 0.33 -0.51 4.01 2.72 2vjaA1 PHE 120 H -0.29 0.02 -0.46 -0.55 8.34 7.06 2vjaA1 PHE 120 HA 0.18 0.08 0.22 -0.75 4.62 4.35 2vjaA1 PHE 120 HB2 0.00 0.31 0.02 -0.04 3.15 3.44 2vjaA1 PHE 120 HB3 -0.28 0.09 0.21 -0.04 3.06 3.04 2vjaA1 PHE 120 HD2 0.13 0.08 -0.11 -0.04 7.28 7.34 2vjaA1 PHE 120 HE2 -0.07 0.02 -0.02 -0.04 7.38 7.27 2vjaA1 PHE 120 HZ -0.12 -0.00 -0.07 -0.04 7.32 7.09 2vjaA1 TYR 121 H -0.18 0.30 -0.53 -0.55 8.29 7.34 2vjaA1 TYR 121 HA 0.16 -0.00 0.97 -0.75 4.56 4.93 2vjaA1 TYR 121 HB2 -0.06 -0.10 0.16 -0.04 3.06 3.02 2vjaA1 TYR 121 HB3 -0.06 0.05 -0.02 -0.04 2.98 2.90 2vjaA1 TYR 121 HD2 -0.16 -0.00 -0.05 -0.04 7.15 6.89 2vjaA1 TYR 121 HE2 0.02 -0.06 -0.14 -0.04 6.85 6.62 2vjaA1 SER 122 H -0.30 0.21 0.01 -0.55 8.46 7.84 2vjaA1 SER 122 HA -0.07 0.13 0.46 -0.75 4.49 4.26 2vjaA1 SER 122 HB2 -0.11 -0.05 0.17 -0.04 3.95 3.92 2vjaA1 SER 122 HB3 -0.10 0.11 -0.11 -0.04 3.93 3.78 2vjaA1 GLY 123 H -0.18 0.13 0.10 -0.55 8.43 7.93 2vjaA1 GLY 123 HA2 -0.24 -0.01 0.42 -0.51 4.01 3.68 2vjaA1 GLY 123 HA3 -0.46 0.35 0.93 -0.51 4.01 4.32 2vjaA1 SER 124 H -0.37 0.27 0.21 -0.55 8.46 8.03 2vjaA1 SER 124 HA -0.45 0.20 0.80 -0.75 4.49 4.28 2vjaA1 SER 124 HB2 -0.17 -0.03 -0.05 -0.04 3.95 3.66 2vjaA1 SER 124 HB3 -0.14 -0.02 0.07 -0.04 3.93 3.79 2vjaA1 SER 125 H 0.09 0.24 0.14 -0.55 8.46 8.39 2vjaA1 SER 125 HA 0.54 0.11 0.59 -0.75 4.49 4.98 2vjaA1 SER 125 HB2 0.37 0.03 0.01 -0.04 3.95 4.31 2vjaA1 SER 125 HB3 0.43 0.18 0.03 -0.04 3.93 4.53 2vjaA1 THR 126 H -0.08 -0.05 -0.28 -0.55 8.28 7.32 2vjaA1 THR 126 HA -0.57 0.27 0.62 -0.75 4.39 3.96 2vjaA1 THR 126 HB -0.80 0.03 0.03 -0.04 4.32 3.53 2vjaA1 THR 126 HG23 -0.28 0.04 -0.13 -0.04 1.22 0.81 2vjaA1 LEU 127 H -0.14 0.13 -0.40 -0.55 8.37 7.42 2vjaA1 LEU 127 HA -0.29 0.09 0.31 -0.75 4.35 3.71 2vjaA1 LEU 127 HB2 -1.03 -0.05 -0.06 -0.04 1.64 0.46 2vjaA1 LEU 127 HB3 -0.62 0.03 0.07 -0.04 1.64 1.08 2vjaA1 LEU 127 HG -0.24 0.07 0.00 -0.04 1.64 1.43 2vjaA1 LEU 127 HD13 -0.42 0.04 0.07 -0.04 0.93 0.57 2vjaA1 LEU 127 HD23 -0.21 0.02 -0.21 -0.04 0.89 0.46 2vjaA1 ASP 128 H -0.28 0.19 0.17 -0.55 8.40 7.93 2vjaA1 ASP 128 HA -0.10 0.14 0.42 -0.75 4.63 4.34 2vjaA1 ASP 128 HB2 -0.25 -0.04 0.14 -0.04 2.71 2.52 2vjaA1 ASP 128 HB3 -0.13 0.02 0.03 -0.04 2.70 2.57 2vjaA1 VAL 129 H -0.50 0.12 -0.16 -0.55 8.24 7.15 2vjaA1 VAL 129 HA -0.30 0.11 0.36 -0.75 4.13 3.55 2vjaA1 VAL 129 HB -0.37 -0.05 0.00 -0.04 2.12 1.65 2vjaA1 VAL 129 HG13 -0.46 -0.01 -0.01 -0.04 0.97 0.45 2vjaA1 VAL 129 HG23 -0.97 0.02 -0.13 -0.04 0.95 -0.18 2vjaA1 TYR 130 H -0.37 0.46 -0.84 -0.55 8.29 6.99 2vjaA1 TYR 130 HA -1.82 0.15 0.75 -0.75 4.56 2.89 2vjaA1 TYR 130 HB2 -0.18 0.16 -0.13 -0.04 3.06 2.87 2vjaA1 TYR 130 HB3 -0.35 0.01 0.08 -0.04 2.98 2.68 2vjaA1 TYR 130 HD2 -0.39 0.17 -0.25 -0.04 7.15 6.64 2vjaA1 TYR 130 HE2 0.19 -0.00 0.00 -0.04 6.85 7.00 2vjaA1 ASN 131 H -0.18 0.40 -0.18 -0.55 8.53 8.03 2vjaA1 ASN 131 HA -0.07 0.03 0.40 -0.75 4.76 4.36 2vjaA1 ASN 131 HB2 -0.00 0.18 0.23 -0.04 2.88 3.25 2vjaA1 ASN 131 HB3 0.02 -0.05 0.16 -0.04 2.79 2.87 2vjaA1 ASN 131 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 2vjaA1 ASN 131 HD22 0.06 0.01 0.05 -0.04 7.74 7.82 2vjaA1 GLY 132 H -2.07 0.18 0.18 -0.55 8.43 6.17 2vjaA1 GLY 132 HA2 -0.27 0.11 0.37 -0.51 4.01 3.70 2vjaA1 GLY 132 HA3 -1.05 0.11 0.28 -0.51 4.01 2.83 2vjaA1 LYS 133 H -1.03 0.10 -0.31 -0.55 8.42 6.62 2vjaA1 LYS 133 HA -0.37 0.13 0.30 -0.75 4.32 3.63 2vjaA1 LYS 133 HB2 -0.23 0.06 -0.10 -0.04 1.87 1.57 2vjaA1 LYS 133 HB3 -0.21 0.03 -0.02 -0.04 1.79 1.56 2vjaA1 LYS 133 HG2 -0.75 -0.06 -0.05 -0.04 1.46 0.56 2vjaA1 LYS 133 HG3 -1.19 -0.01 -0.15 -0.04 1.46 0.06 2vjaA1 LYS 133 HD2 -0.28 0.20 -0.03 -0.04 1.69 1.54 2vjaA1 LYS 133 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.45 2vjaA1 LYS 133 HE2 -0.36 -0.03 -0.01 -0.04 2.99 2.55 2vjaA1 LYS 133 HE3 -0.70 -0.10 -0.01 -0.04 2.99 2.14 2vjaA1 TYR 134 H -0.50 0.19 -0.21 -0.55 8.29 7.22 2vjaA1 TYR 134 HA -0.02 0.04 0.34 -0.75 4.56 4.17 2vjaA1 TYR 134 HB2 -0.10 0.28 0.01 -0.04 3.06 3.21 2vjaA1 TYR 134 HB3 -0.07 -0.01 -0.07 -0.04 2.98 2.78 2vjaA1 TYR 134 HD2 -0.10 0.14 -0.05 -0.04 7.15 7.10 2vjaA1 TYR 134 HE2 -0.10 -0.05 -0.03 -0.04 6.85 6.62 2vjaA1 LEU 135 H -0.04 0.17 -0.25 -0.55 8.37 7.70 2vjaA1 LEU 135 HA -0.03 0.04 0.31 -0.75 4.35 3.92 2vjaA1 LEU 135 HB2 -0.23 0.02 0.00 -0.04 1.64 1.39 2vjaA1 LEU 135 HB3 -0.20 0.03 0.00 -0.04 1.64 1.44 2vjaA1 LEU 135 HG -0.08 0.04 -0.36 -0.04 1.64 1.20 2vjaA1 LEU 135 HD13 -0.09 0.01 0.00 -0.04 0.93 0.81 2vjaA1 LEU 135 HD23 -0.30 0.02 -0.11 -0.04 0.89 0.46 2vjaA1 ALA 136 H -0.05 0.44 -0.22 -0.55 8.40 8.02 2vjaA1 ALA 136 HA 0.07 0.05 0.36 -0.75 4.34 4.06 2vjaA1 ALA 136 HB3 0.16 0.02 0.04 -0.04 1.41 1.58 2vjaA1 TYR 137 H 0.15 0.45 -0.24 -0.55 8.29 8.10 2vjaA1 TYR 137 HA 0.05 0.07 0.46 -0.75 4.56 4.38 2vjaA1 TYR 137 HB2 0.02 -0.04 0.01 -0.04 3.06 3.00 2vjaA1 TYR 137 HB3 -0.01 0.07 0.14 -0.04 2.98 3.14 2vjaA1 TYR 137 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.08 2vjaA1 TYR 137 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 2vjaA1 THR 138 H 0.18 0.54 0.02 -0.55 8.28 8.47 2vjaA1 THR 138 HA -0.20 -0.00 0.32 -0.75 4.39 3.75 2vjaA1 THR 138 HB 0.03 0.05 0.06 -0.04 4.32 4.43 2vjaA1 THR 138 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 2vjaA1 GLU 139 H -0.00 0.43 -0.32 -0.55 8.60 8.16 2vjaA1 GLU 139 HA 0.02 0.15 0.82 -0.75 4.29 4.53 2vjaA1 GLU 139 HB2 0.01 0.17 -0.01 -0.04 2.09 2.22 2vjaA1 GLU 139 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 2vjaA1 GLU 139 HG2 0.02 -0.10 -0.24 -0.04 2.34 1.98 2vjaA1 GLU 139 HG3 0.05 0.05 -0.23 -0.04 2.34 2.17 2vjaA1 GLU 140 H -0.03 0.22 -0.44 -0.55 8.60 7.80 2vjaA1 GLU 140 HA 0.02 0.18 0.45 -0.75 4.29 4.19 2vjaA1 GLU 140 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 2vjaA1 GLU 140 HB3 0.01 -0.07 0.15 -0.04 1.99 2.03 2vjaA1 GLU 140 HG2 -0.11 0.19 0.05 -0.04 2.34 2.44 2vjaA1 GLU 140 HG3 -0.08 -0.01 -0.26 -0.04 2.34 1.95 2vjaA1 VAL 141 H 0.06 0.29 0.14 -0.55 8.24 8.18 2vjaA1 VAL 141 HA 0.06 0.20 0.88 -0.75 4.13 4.51 2vjaA1 VAL 141 HB 0.05 0.09 -0.10 -0.04 2.12 2.12 2vjaA1 VAL 141 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 2vjaA1 VAL 141 HG23 0.04 -0.04 -0.33 -0.04 0.95 0.58 2vjaA1 VAL 142 H 0.09 0.60 0.24 -0.55 8.24 8.62 2vjaA1 VAL 142 HA 0.19 0.29 0.89 -0.75 4.13 4.75 2vjaA1 VAL 142 HB 0.11 -0.06 0.09 -0.04 2.12 2.22 2vjaA1 VAL 142 HG13 0.14 -0.02 -0.19 -0.04 0.97 0.86 2vjaA1 VAL 142 HG23 0.13 0.00 -0.20 -0.04 0.95 0.85 2vjaA1 LEU 143 H 0.30 0.49 0.32 -0.55 8.37 8.93 2vjaA1 LEU 143 HA 0.26 0.22 1.06 -0.75 4.35 5.13 2vjaA1 LEU 143 HB2 0.17 0.03 -0.04 -0.04 1.64 1.76 2vjaA1 LEU 143 HB3 0.38 -0.09 0.17 -0.04 1.64 2.07 2vjaA1 LEU 143 HG 0.40 0.01 -0.21 -0.04 1.64 1.80 2vjaA1 LEU 143 HD13 0.28 0.04 -0.06 -0.04 0.93 1.15 2vjaA1 LEU 143 HD23 -0.06 -0.06 -0.01 -0.04 0.89 0.71 2vjaA1 VAL 144 H 0.32 0.85 0.48 -0.55 8.24 9.34 2vjaA1 VAL 144 HA 0.29 0.40 1.23 -0.75 4.13 5.29 2vjaA1 VAL 144 HB 0.20 -0.03 0.11 -0.04 2.12 2.37 2vjaA1 VAL 144 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 2vjaA1 VAL 144 HG23 0.14 -0.00 -0.18 -0.04 0.95 0.87 2vjaA1 SER 145 H 0.32 0.63 0.40 -0.55 8.46 9.27 2vjaA1 SER 145 HA 0.39 0.14 1.08 -0.75 4.49 5.35 2vjaA1 SER 145 HB2 0.52 0.01 0.18 -0.04 3.95 4.62 2vjaA1 SER 145 HB3 0.61 0.01 0.05 -0.04 3.93 4.56 2vjaA1 LEU 146 H 0.11 0.43 0.27 -0.55 8.37 8.63 2vjaA1 LEU 146 HA 0.12 0.17 1.01 -0.75 4.35 4.90 2vjaA1 LEU 146 HB2 -0.09 0.02 0.18 -0.04 1.64 1.70 2vjaA1 LEU 146 HB3 -0.08 -0.00 0.00 -0.04 1.64 1.52 2vjaA1 LEU 146 HG -0.05 0.16 0.05 -0.04 1.64 1.75 2vjaA1 LEU 146 HD13 -0.09 -0.02 -0.23 -0.04 0.93 0.54 2vjaA1 LEU 146 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.65 2vjaA1 SER 147 H 0.29 0.29 0.25 -0.55 8.46 8.75 2vjaA1 SER 147 HA 0.18 0.08 0.78 -0.75 4.49 4.78 2vjaA1 SER 147 HB2 0.26 -0.09 0.15 -0.04 3.95 4.24 2vjaA1 SER 147 HB3 0.29 -0.01 -0.03 -0.04 3.93 4.14 2vjaA1 TYR 148 H 0.04 0.27 0.10 -0.55 8.29 8.15 2vjaA1 TYR 148 HA 0.15 0.06 0.44 -0.75 4.56 4.46 2vjaA1 TYR 148 HB2 0.09 0.10 0.12 -0.04 3.06 3.32 2vjaA1 TYR 148 HB3 0.05 0.10 -0.12 -0.04 2.98 2.97 2vjaA1 TYR 148 HD2 -0.03 0.07 -0.36 -0.04 7.15 6.79 2vjaA1 TYR 148 HE2 -0.28 -0.04 -0.16 -0.04 6.85 6.34 2vjaA1 ARG 149 H 0.15 0.15 0.08 -0.55 8.46 8.30 2vjaA1 ARG 149 HA 0.06 -0.00 0.39 -0.75 4.34 4.04 2vjaA1 ARG 149 HB2 0.02 -0.00 -0.00 -0.04 1.90 1.88 2vjaA1 ARG 149 HB3 0.09 -0.01 -0.36 -0.04 1.80 1.48 2vjaA1 ARG 149 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 2vjaA1 ARG 149 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.60 2vjaA1 ARG 149 HD2 0.03 0.16 -0.13 -0.04 3.22 3.24 2vjaA1 ARG 149 HD3 -0.01 0.06 0.04 -0.04 3.22 3.26 2vjaA1 VAL 150 H 0.14 0.14 0.14 -0.55 8.24 8.12 2vjaA1 VAL 150 HA 0.55 0.25 0.84 -0.75 4.13 5.02 2vjaA1 VAL 150 HB 0.24 -0.06 -0.41 -0.04 2.12 1.84 2vjaA1 VAL 150 HG13 0.05 0.07 -0.33 -0.04 0.97 0.72 2vjaA1 VAL 150 HG23 0.10 -0.03 -0.30 -0.04 0.95 0.68 2vjaA1 GLY 151 H 0.43 0.83 0.44 -0.55 8.43 9.59 2vjaA1 GLY 151 HA2 0.35 0.04 0.42 -0.51 4.01 4.31 2vjaA1 GLY 151 HA3 0.32 0.04 0.52 -0.51 4.01 4.38 2vjaA1 ALA 152 H -0.07 0.17 0.15 -0.55 8.40 8.10 2vjaA1 ALA 152 HA -0.72 0.03 0.30 -0.75 4.34 3.20 2vjaA1 ALA 152 HB3 -0.81 0.04 0.05 -0.04 1.41 0.65 2vjaA1 PHE 153 H -0.14 0.12 -0.21 -0.55 8.34 7.56 2vjaA1 PHE 153 HA -0.06 0.05 0.32 -0.75 4.62 4.18 2vjaA1 PHE 153 HB2 0.01 0.18 0.06 -0.04 3.15 3.36 2vjaA1 PHE 153 HB3 -0.08 0.01 0.06 -0.04 3.06 3.02 2vjaA1 PHE 153 HD2 -0.08 0.13 0.07 -0.04 7.28 7.35 2vjaA1 PHE 153 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.31 2vjaA1 PHE 153 HZ 0.01 -0.00 0.11 -0.04 7.32 7.40 2vjaA1 GLY 154 H 0.20 0.37 -0.76 -0.55 8.43 7.70 2vjaA1 GLY 154 HA2 -0.13 0.15 0.63 -0.51 4.01 4.15 2vjaA1 GLY 154 HA3 -0.17 0.17 -0.15 -0.51 4.01 3.34 2vjaA1 PHE 155 H 0.13 0.37 -0.16 -0.55 8.34 8.12 2vjaA1 PHE 155 HA 0.04 -0.03 0.74 -0.75 4.62 4.62 2vjaA1 PHE 155 HB2 0.17 0.14 -0.45 -0.04 3.15 2.97 2vjaA1 PHE 155 HB3 0.05 0.07 -0.34 -0.04 3.06 2.80 2vjaA1 PHE 155 HD2 0.04 -0.02 -0.18 -0.04 7.28 7.08 2vjaA1 PHE 155 HE2 0.10 0.03 0.01 -0.04 7.38 7.48 2vjaA1 PHE 155 HZ 0.08 0.01 -0.15 -0.04 7.32 7.22 2vjaA1 LEU 156 H -0.04 0.53 0.05 -0.55 8.37 8.36 2vjaA1 LEU 156 HA -0.07 -0.00 0.39 -0.75 4.35 3.91 2vjaA1 LEU 156 HB2 -0.59 -0.04 0.12 -0.04 1.64 1.10 2vjaA1 LEU 156 HB3 -0.46 0.04 0.07 -0.04 1.64 1.26 2vjaA1 LEU 156 HG -0.29 0.02 -0.25 -0.04 1.64 1.08 2vjaA1 LEU 156 HD13 -0.46 -0.01 -0.02 -0.04 0.93 0.40 2vjaA1 LEU 156 HD23 -1.09 -0.00 -0.14 -0.04 0.89 -0.38 2vjaA1 ALA 157 H 0.09 0.19 0.16 -0.55 8.40 8.29 2vjaA1 ALA 157 HA 0.01 0.20 0.83 -0.75 4.34 4.63 2vjaA1 ALA 157 HB3 0.06 -0.02 -0.02 -0.04 1.41 1.39 2vjaA1 LEU 158 H -0.01 0.62 -0.06 -0.55 8.37 8.37 2vjaA1 LEU 158 HA 0.00 0.11 0.75 -0.75 4.35 4.45 2vjaA1 LEU 158 HB2 -0.07 0.15 0.10 -0.04 1.64 1.78 2vjaA1 LEU 158 HB3 -0.05 -0.11 0.10 -0.04 1.64 1.55 2vjaA1 LEU 158 HG -0.10 0.02 -0.38 -0.04 1.64 1.13 2vjaA1 LEU 158 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2vjaA1 LEU 158 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 2vjaA1 HIS 159 H 0.13 0.12 -0.12 -0.55 8.41 7.99 2vjaA1 HIS 159 HA 0.00 0.12 0.44 -0.75 4.63 4.44 2vjaA1 HIS 159 HB2 0.01 -0.02 0.12 -0.04 3.26 3.34 2vjaA1 HIS 159 HB3 0.00 -0.04 0.08 -0.04 3.20 3.20 2vjaA1 HIS 159 HD2 0.01 -0.05 -0.06 -0.04 6.97 6.82 2vjaA1 HIS 159 HE1 0.03 0.14 0.10 -0.04 7.75 7.97 2vjaA1 GLY 160 H -0.35 0.22 0.16 -0.55 8.43 7.90 2vjaA1 GLY 160 HA2 -0.26 -0.00 0.39 -0.51 4.01 3.63 2vjaA1 GLY 160 HA3 -0.14 0.15 0.85 -0.51 4.01 4.36 2vjaA1 SER 161 H -0.06 0.59 -0.20 -0.55 8.46 8.24 2vjaA1 SER 161 HA -0.04 0.06 0.59 -0.75 4.49 4.34 2vjaA1 SER 161 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 2vjaA1 SER 161 HB3 -0.04 0.32 0.01 -0.04 3.93 4.17 2vjaA1 GLN 162 H -0.02 0.10 0.17 -0.55 8.47 8.17 2vjaA1 GLN 162 HA -0.00 0.25 0.83 -0.75 4.36 4.68 2vjaA1 GLN 162 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 2vjaA1 GLN 162 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2vjaA1 GLN 162 HG2 -0.02 0.02 -0.12 -0.04 2.40 2.23 2vjaA1 GLN 162 HG3 -0.00 0.00 -0.00 -0.04 2.39 2.34 2vjaA1 GLN 162 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 2vjaA1 GLN 162 HE22 -0.04 0.04 -0.16 -0.04 7.69 7.49 2vjaA1 GLU 163 H -0.01 -0.11 -0.03 -0.55 8.60 7.90 2vjaA1 GLU 163 HA 0.03 0.22 0.61 -0.75 4.29 4.40 2vjaA1 GLU 163 HB2 -0.03 -0.12 0.00 -0.04 2.09 1.90 2vjaA1 GLU 163 HB3 0.02 0.14 -0.04 -0.04 1.99 2.07 2vjaA1 GLU 163 HG2 0.00 -0.14 -0.03 -0.04 2.34 2.13 2vjaA1 GLU 163 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.24 2vjaA1 ALA 164 H -0.01 -0.11 -0.42 -0.55 8.40 7.32 2vjaA1 ALA 164 HA 0.04 0.49 0.46 -0.75 4.34 4.58 2vjaA1 ALA 164 HB3 -0.14 0.01 -0.09 -0.04 1.41 1.15 2vjaA1 PRO 165 HA 0.03 0.04 0.38 -0.51 4.44 4.38 2vjaA1 PRO 165 HB2 0.05 -0.01 0.04 -0.04 2.28 2.32 2vjaA1 PRO 165 HB3 0.02 0.12 0.14 -0.04 2.02 2.26 2vjaA1 PRO 165 HG2 0.03 0.12 -0.05 -0.04 2.03 2.08 2vjaA1 PRO 165 HG3 0.03 0.02 -0.00 -0.04 2.03 2.04 2vjaA1 PRO 165 HD2 0.03 0.45 -0.09 -0.04 3.68 4.03 2vjaA1 PRO 165 HD3 0.02 0.03 -0.57 -0.04 3.65 3.09 2vjaA1 GLY 166 H 0.01 0.20 -0.35 -0.55 8.43 7.74 2vjaA1 GLY 166 HA2 0.03 0.20 0.06 -0.51 4.01 3.79 2vjaA1 GLY 166 HA3 0.06 0.07 0.59 -0.51 4.01 4.21 2vjaA1 ASN 167 H 0.09 0.22 0.07 -0.55 8.53 8.36 2vjaA1 ASN 167 HA 0.06 0.01 0.37 -0.75 4.76 4.44 2vjaA1 ASN 167 HB2 -0.06 0.32 -0.02 -0.04 2.88 3.08 2vjaA1 ASN 167 HB3 -0.34 -0.06 0.21 -0.04 2.79 2.55 2vjaA1 ASN 167 HD21 0.15 0.47 0.21 -0.04 7.03 7.81 2vjaA1 ASN 167 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.72 2vjaA1 VAL 168 H -0.15 0.16 -0.46 -0.55 8.24 7.23 2vjaA1 VAL 168 HA -0.07 0.03 0.26 -0.75 4.13 3.60 2vjaA1 VAL 168 HB -0.04 0.04 -0.10 -0.04 2.12 1.97 2vjaA1 VAL 168 HG13 -0.00 0.01 -0.40 -0.04 0.97 0.54 2vjaA1 VAL 168 HG23 -0.12 -0.01 -0.13 -0.04 0.95 0.65 2vjaA1 GLY 169 H -0.83 0.47 -0.26 -0.55 8.43 7.27 2vjaA1 GLY 169 HA2 -0.05 -0.04 0.47 -0.51 4.01 3.87 2vjaA1 GLY 169 HA3 -0.53 0.18 0.25 -0.51 4.01 3.39 2vjaA1 LEU 170 H -0.14 0.22 -0.14 -0.55 8.37 7.76 2vjaA1 LEU 170 HA -0.06 0.05 0.42 -0.75 4.35 4.00 2vjaA1 LEU 170 HB2 -0.58 0.13 0.15 -0.04 1.64 1.30 2vjaA1 LEU 170 HB3 -0.58 0.02 -0.01 -0.04 1.64 1.03 2vjaA1 LEU 170 HG 0.06 -0.06 0.02 -0.04 1.64 1.62 2vjaA1 LEU 170 HD13 -0.55 0.00 0.02 -0.04 0.93 0.36 2vjaA1 LEU 170 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.64 2vjaA1 LEU 171 H -0.07 0.41 -0.20 -0.55 8.37 7.97 2vjaA1 LEU 171 HA 0.17 0.02 0.39 -0.75 4.35 4.17 2vjaA1 LEU 171 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 2vjaA1 LEU 171 HB3 0.07 0.02 0.05 -0.04 1.64 1.74 2vjaA1 LEU 171 HG 0.03 0.03 -0.04 -0.04 1.64 1.63 2vjaA1 LEU 171 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 2vjaA1 LEU 171 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.02 2vjaA1 ASP 172 H 0.05 0.48 -0.22 -0.55 8.40 8.17 2vjaA1 ASP 172 HA 0.22 0.02 0.43 -0.75 4.63 4.55 2vjaA1 ASP 172 HB2 0.21 0.14 0.26 -0.04 2.71 3.28 2vjaA1 ASP 172 HB3 0.35 -0.01 0.09 -0.04 2.70 3.09 2vjaA1 GLN 173 H 0.05 0.41 -0.16 -0.55 8.47 8.23 2vjaA1 GLN 173 HA -0.10 0.02 0.36 -0.75 4.36 3.90 2vjaA1 GLN 173 HB2 0.15 0.18 0.12 -0.04 2.15 2.55 2vjaA1 GLN 173 HB3 -0.03 -0.05 -0.04 -0.04 2.02 1.86 2vjaA1 GLN 173 HG2 -0.28 -0.04 -0.09 -0.04 2.40 1.94 2vjaA1 GLN 173 HG3 -0.21 0.25 0.07 -0.04 2.39 2.46 2vjaA1 GLN 173 HE21 -0.73 -0.05 -0.12 -0.04 6.97 6.03 2vjaA1 GLN 173 HE22 -2.75 0.01 -0.17 -0.04 7.69 4.74 2vjaA1 ARG 174 H 0.09 0.47 -0.25 -0.55 8.46 8.22 2vjaA1 ARG 174 HA -0.13 0.03 0.38 -0.75 4.34 3.87 2vjaA1 ARG 174 HB2 0.20 -0.02 0.05 -0.04 1.90 2.08 2vjaA1 ARG 174 HB3 0.11 0.14 0.16 -0.04 1.80 2.16 2vjaA1 ARG 174 HG2 0.02 -0.03 -0.22 -0.04 1.67 1.40 2vjaA1 ARG 174 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 2vjaA1 ARG 174 HD2 0.08 -0.04 -0.05 -0.04 3.22 3.17 2vjaA1 ARG 174 HD3 0.01 0.08 -0.06 -0.04 3.22 3.21 2vjaA1 MET 175 H 0.04 0.59 -0.11 -0.55 8.47 8.44 2vjaA1 MET 175 HA 0.06 0.00 0.39 -0.75 4.52 4.22 2vjaA1 MET 175 HB2 0.13 0.06 0.08 -0.04 2.15 2.38 2vjaA1 MET 175 HB3 0.25 0.06 0.03 -0.04 2.03 2.34 2vjaA1 MET 175 HG2 0.32 0.11 -0.08 -0.04 2.63 2.94 2vjaA1 MET 175 HG3 0.15 -0.05 0.05 -0.04 2.56 2.66 2vjaA1 MET 175 HE3 0.09 0.05 -0.16 -0.04 2.10 2.03 2vjaA1 ALA 176 H -0.39 0.48 -0.33 -0.55 8.40 7.61 2vjaA1 ALA 176 HA -0.68 0.02 0.43 -0.75 4.34 3.36 2vjaA1 ALA 176 HB3 -0.93 0.03 0.08 -0.04 1.41 0.55 2vjaA1 LEU 177 H -0.15 0.51 -0.10 -0.55 8.37 8.09 2vjaA1 LEU 177 HA 0.02 -0.01 0.44 -0.75 4.35 4.05 2vjaA1 LEU 177 HB2 -0.08 0.12 0.18 -0.04 1.64 1.81 2vjaA1 LEU 177 HB3 -0.00 0.12 0.05 -0.04 1.64 1.76 2vjaA1 LEU 177 HG -0.19 0.17 0.02 -0.04 1.64 1.60 2vjaA1 LEU 177 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.37 2vjaA1 LEU 177 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 2vjaA1 GLN 178 H 0.00 0.68 -0.07 -0.55 8.47 8.54 2vjaA1 GLN 178 HA 0.02 0.04 0.41 -0.75 4.36 4.07 2vjaA1 GLN 178 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 2vjaA1 GLN 178 HB3 0.07 0.11 0.15 -0.04 2.02 2.31 2vjaA1 GLN 178 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.34 2vjaA1 GLN 178 HG3 0.05 -0.03 -0.19 -0.04 2.39 2.18 2vjaA1 GLN 178 HE21 -0.19 0.01 -0.01 -0.04 6.97 6.74 2vjaA1 GLN 178 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 2vjaA1 TRP 179 H 0.22 0.46 -0.39 -0.55 7.97 7.71 2vjaA1 TRP 179 HA 0.06 -0.00 0.42 -0.75 4.62 4.34 2vjaA1 TRP 179 HB2 0.04 0.13 0.16 -0.04 3.23 3.52 2vjaA1 TRP 179 HB3 -0.04 0.18 0.12 -0.04 3.23 3.44 2vjaA1 TRP 179 HD1 0.12 0.04 0.03 -0.04 7.22 7.37 2vjaA1 TRP 179 HE1 0.17 -0.01 -0.06 -0.04 10.20 10.26 2vjaA1 TRP 179 HE3 -0.02 0.10 -0.43 -0.04 7.59 7.20 2vjaA1 TRP 179 HZ2 0.23 -0.01 -0.12 -0.04 7.44 7.50 2vjaA1 TRP 179 HZ3 -0.22 -0.01 -0.21 -0.04 7.13 6.65 2vjaA1 TRP 179 HH2 -0.15 0.01 -0.17 -0.04 7.19 6.84 2vjaA1 VAL 180 H 0.25 0.47 -0.21 -0.55 8.24 8.20 2vjaA1 VAL 180 HA 0.15 -0.05 0.42 -0.75 4.13 3.89 2vjaA1 VAL 180 HB 0.12 0.23 0.18 -0.04 2.12 2.61 2vjaA1 VAL 180 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.85 2vjaA1 VAL 180 HG23 0.23 0.05 -0.03 -0.04 0.95 1.16 2vjaA1 HIS 181 H 0.14 0.62 -0.13 -0.55 8.41 8.49 2vjaA1 HIS 181 HA -0.05 0.01 0.41 -0.75 4.63 4.25 2vjaA1 HIS 181 HB2 -0.01 0.10 0.15 -0.04 3.26 3.46 2vjaA1 HIS 181 HB3 -0.02 0.16 0.19 -0.04 3.20 3.48 2vjaA1 HIS 181 HD2 -0.02 0.14 0.06 -0.04 6.97 7.09 2vjaA1 HIS 181 HE1 -0.04 -0.08 -0.03 -0.04 7.75 7.55 2vjaA1 ASP 182 H -0.07 0.31 -0.39 -0.55 8.40 7.71 2vjaA1 ASP 182 HA -0.13 0.15 0.79 -0.75 4.63 4.69 2vjaA1 ASP 182 HB2 -0.20 0.05 0.09 -0.04 2.71 2.61 2vjaA1 ASP 182 HB3 -0.08 -0.10 0.09 -0.04 2.70 2.57 2vjaA1 ASN 183 H -0.44 0.35 -0.06 -0.55 8.53 7.84 2vjaA1 ASN 183 HA -0.31 0.20 1.10 -0.75 4.76 4.99 2vjaA1 ASN 183 HB2 -1.83 0.13 -0.01 -0.04 2.88 1.14 2vjaA1 ASN 183 HB3 -0.25 -0.07 0.08 -0.04 2.79 2.51 2vjaA1 ASN 183 HD21 -0.79 -0.05 -0.04 -0.04 7.03 6.10 2vjaA1 ASN 183 HD22 -1.85 0.53 0.12 -0.04 7.74 6.50 2vjaA1 ILE 184 H -0.22 0.69 0.16 -0.55 8.25 8.33 2vjaA1 ILE 184 HA 0.11 0.04 0.34 -0.75 4.18 3.92 2vjaA1 ILE 184 HB -0.00 0.09 0.14 -0.04 1.89 2.07 2vjaA1 ILE 184 HG12 0.05 0.03 -0.14 -0.04 1.49 1.39 2vjaA1 ILE 184 HG13 0.06 -0.14 -0.09 -0.04 1.21 1.00 2vjaA1 ILE 184 HG23 -0.07 0.05 -0.31 -0.04 0.93 0.55 2vjaA1 ILE 184 HD13 0.04 0.00 -0.08 -0.04 0.88 0.80 2vjaA1 GLN 185 H -0.31 0.18 -0.29 -0.55 8.47 7.51 2vjaA1 GLN 185 HA -0.12 0.47 0.44 -0.75 4.36 4.39 2vjaA1 GLN 185 HB2 -0.26 -0.03 0.08 -0.04 2.15 1.90 2vjaA1 GLN 185 HB3 -0.30 0.03 0.10 -0.04 2.02 1.81 2vjaA1 GLN 185 HG2 -1.05 -0.06 -0.14 -0.04 2.40 1.12 2vjaA1 GLN 185 HG3 -1.08 0.01 -0.23 -0.04 2.39 1.04 2vjaA1 GLN 185 HE21 -0.20 -0.03 -0.00 -0.04 6.97 6.70 2vjaA1 GLN 185 HE22 -0.36 -0.02 -0.04 -0.04 7.69 7.22 2vjaA1 PHE 186 H -0.37 0.35 -0.50 -0.55 8.34 7.26 2vjaA1 PHE 186 HA -0.14 0.05 0.48 -0.75 4.62 4.26 2vjaA1 PHE 186 HB2 -0.32 0.14 0.04 -0.04 3.15 2.97 2vjaA1 PHE 186 HB3 -0.35 -0.04 0.10 -0.04 3.06 2.73 2vjaA1 PHE 186 HD2 -0.15 -0.03 0.10 -0.04 7.28 7.16 2vjaA1 PHE 186 HE2 -0.13 -0.02 0.08 -0.04 7.38 7.27 2vjaA1 PHE 186 HZ -0.10 -0.04 0.04 -0.04 7.32 7.18 2vjaA1 PHE 187 H 0.22 0.59 -0.33 -0.55 8.34 8.27 2vjaA1 PHE 187 HA -0.00 0.19 0.84 -0.75 4.62 4.89 2vjaA1 PHE 187 HB2 0.00 0.03 0.04 -0.04 3.15 3.18 2vjaA1 PHE 187 HB3 -0.03 -0.05 0.08 -0.04 3.06 3.02 2vjaA1 PHE 187 HD2 -0.45 0.09 -0.06 -0.04 7.28 6.81 2vjaA1 PHE 187 HE2 -0.53 -0.03 -0.14 -0.04 7.38 6.63 2vjaA1 PHE 187 HZ 0.20 -0.03 -0.15 -0.04 7.32 7.30 2vjaA1 GLY 188 H 0.06 0.34 -0.26 -0.55 8.43 8.03 2vjaA1 GLY 188 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 2vjaA1 GLY 188 HA3 0.09 0.22 0.60 -0.51 4.01 4.41 2vjaA1 GLY 189 H 0.09 0.37 -0.17 -0.55 8.43 8.17 2vjaA1 GLY 189 HA2 0.05 0.19 0.44 -0.51 4.01 4.17 2vjaA1 GLY 189 HA3 0.05 -0.03 0.05 -0.51 4.01 3.57 2vjaA1 ASP 190 H 0.01 0.70 0.05 -0.55 8.40 8.61 2vjaA1 ASP 190 HA -0.06 0.12 0.76 -0.75 4.63 4.70 2vjaA1 ASP 190 HB2 -0.02 -0.00 -0.28 -0.04 2.71 2.37 2vjaA1 ASP 190 HB3 -0.01 0.20 -0.10 -0.04 2.70 2.74 2vjaA1 PRO 191 HA -0.06 0.06 0.22 -0.51 4.44 4.15 2vjaA1 PRO 191 HB2 -0.34 0.10 0.05 -0.04 2.28 2.04 2vjaA1 PRO 191 HB3 -0.23 0.05 0.10 -0.04 2.02 1.90 2vjaA1 PRO 191 HG2 -0.17 -0.01 0.01 -0.04 2.03 1.83 2vjaA1 PRO 191 HG3 -0.24 0.04 0.06 -0.04 2.03 1.86 2vjaA1 PRO 191 HD2 -0.11 0.09 0.26 -0.04 3.68 3.88 2vjaA1 PRO 191 HD3 -0.14 0.17 0.05 -0.04 3.65 3.68 2vjaA1 LYS 192 H -0.07 0.05 -0.53 -0.55 8.42 7.32 2vjaA1 LYS 192 HA -0.03 0.20 0.71 -0.75 4.32 4.44 2vjaA1 LYS 192 HB2 -0.05 -0.00 -0.02 -0.04 1.87 1.76 2vjaA1 LYS 192 HB3 -0.04 0.02 0.11 -0.04 1.79 1.84 2vjaA1 LYS 192 HG2 -0.05 0.05 -0.03 -0.04 1.46 1.40 2vjaA1 LYS 192 HG3 -0.09 -0.06 -0.10 -0.04 1.46 1.16 2vjaA1 LYS 192 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.55 2vjaA1 LYS 192 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 2vjaA1 LYS 192 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2vjaA1 LYS 192 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.87 2vjaA1 THR 193 H -0.02 0.67 -0.18 -0.55 8.28 8.20 2vjaA1 THR 193 HA -0.02 0.19 0.88 -0.75 4.39 4.69 2vjaA1 THR 193 HB -0.02 -0.01 0.19 -0.04 4.32 4.44 2vjaA1 THR 193 HG23 -0.04 0.01 0.10 -0.04 1.22 1.25 2vjaA1 VAL 194 H 0.04 0.17 -0.15 -0.55 8.24 7.76 2vjaA1 VAL 194 HA 0.06 0.24 1.00 -0.75 4.13 4.67 2vjaA1 VAL 194 HB 0.12 0.03 0.10 -0.04 2.12 2.32 2vjaA1 VAL 194 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.82 2vjaA1 VAL 194 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 2vjaA1 THR 195 H 0.09 0.67 0.35 -0.55 8.28 8.84 2vjaA1 THR 195 HA 0.16 0.32 1.11 -0.75 4.39 5.22 2vjaA1 THR 195 HB 0.02 0.04 0.20 -0.04 4.32 4.54 2vjaA1 THR 195 HG23 0.11 -0.04 -0.35 -0.04 1.22 0.90 2vjaA1 ILE 196 H 0.13 0.49 0.35 -0.55 8.25 8.67 2vjaA1 ILE 196 HA 0.21 0.19 1.04 -0.75 4.18 4.86 2vjaA1 ILE 196 HB -0.12 -0.03 0.03 -0.04 1.89 1.72 2vjaA1 ILE 196 HG12 -0.31 0.17 0.14 -0.04 1.49 1.46 2vjaA1 ILE 196 HG13 -0.15 -0.15 0.11 -0.04 1.21 0.98 2vjaA1 ILE 196 HG23 -0.13 0.01 -0.10 -0.04 0.93 0.66 2vjaA1 ILE 196 HD13 -0.95 0.00 -0.09 -0.04 0.88 -0.20 2vjaA1 PHE 197 H 0.43 0.85 0.43 -0.55 8.34 9.49 2vjaA1 PHE 197 HA 0.03 0.32 0.87 -0.75 4.62 5.09 2vjaA1 PHE 197 HB2 0.31 -0.08 0.05 -0.04 3.15 3.39 2vjaA1 PHE 197 HB3 0.18 0.07 -0.18 -0.04 3.06 3.08 2vjaA1 PHE 197 HD2 0.47 0.05 -0.16 -0.04 7.28 7.60 2vjaA1 PHE 197 HE2 0.08 0.01 -0.37 -0.04 7.38 7.06 2vjaA1 PHE 197 HZ -0.11 0.03 -0.17 -0.04 7.32 7.02 2vjaA1 GLY 198 H 0.04 0.43 0.27 -0.55 8.43 8.62 2vjaA1 GLY 198 HA2 -1.69 0.05 0.55 -0.51 4.01 2.41 2vjaA1 GLY 198 HA3 -0.61 0.20 0.18 -0.51 4.01 3.26 2vjaA1 GLU 199 H -0.51 0.29 0.17 -0.55 8.60 7.99 2vjaA1 GLU 199 HA 0.07 0.47 1.12 -0.75 4.29 5.20 2vjaA1 GLU 199 HB2 0.46 0.05 -0.05 -0.04 2.09 2.51 2vjaA1 GLU 199 HB3 0.20 -0.05 0.10 -0.04 1.99 2.20 2vjaA1 GLU 199 HG2 0.04 0.20 0.08 -0.04 2.34 2.62 2vjaA1 GLU 199 HG3 0.09 -0.10 0.00 -0.04 2.34 2.29 2vjaA1 SER 200 H 0.06 0.68 0.24 -0.55 8.46 8.90 2vjaA1 SER 200 HA 0.25 0.47 0.52 -0.75 4.49 4.98 2vjaA1 SER 200 HB2 -0.11 0.03 0.02 -0.04 3.95 3.85 2vjaA1 SER 200 HB3 -0.10 -0.21 0.36 -0.04 3.93 3.94 2vjaA1 ALA 201 H -0.13 -0.11 0.41 -0.55 8.40 8.02 2vjaA1 ALA 201 HA 0.07 0.15 0.43 -0.75 4.34 4.23 2vjaA1 ALA 201 HB3 -0.76 0.02 0.15 -0.04 1.41 0.77 2vjaA1 GLY 202 H -0.16 0.53 -0.27 -0.55 8.43 7.98 2vjaA1 GLY 202 HA2 -0.29 0.16 0.30 -0.51 4.01 3.66 2vjaA1 GLY 202 HA3 -0.39 0.24 0.14 -0.51 4.01 3.48 2vjaA1 GLY 203 H -0.08 0.10 -0.99 -0.55 8.43 6.92 2vjaA1 GLY 203 HA2 -0.09 0.14 0.42 -0.51 4.01 3.97 2vjaA1 GLY 203 HA3 -0.03 0.03 0.06 -0.51 4.01 3.57 2vjaA1 ALA 204 H -0.02 0.41 -0.36 -0.55 8.40 7.90 2vjaA1 ALA 204 HA -0.19 -0.11 -0.09 -0.75 4.34 3.21 2vjaA1 ALA 204 HB3 -0.08 0.04 -0.07 -0.04 1.41 1.26 2vjaA1 SER 205 H -0.09 0.40 -0.48 -0.55 8.46 7.74 2vjaA1 SER 205 HA -0.06 0.02 0.32 -0.75 4.49 4.01 2vjaA1 SER 205 HB2 -0.19 0.14 0.08 -0.04 3.95 3.94 2vjaA1 SER 205 HB3 -0.16 -0.01 -0.09 -0.04 3.93 3.64 2vjaA1 VAL 206 H -0.12 0.47 -0.24 -0.55 8.24 7.80 2vjaA1 VAL 206 HA -0.05 0.05 0.25 -0.75 4.13 3.63 2vjaA1 VAL 206 HB -0.10 0.06 0.09 -0.04 2.12 2.13 2vjaA1 VAL 206 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 2vjaA1 VAL 206 HG23 -0.10 0.05 -0.11 -0.04 0.95 0.76 2vjaA1 GLY 207 H -0.16 0.48 -0.39 -0.55 8.43 7.82 2vjaA1 GLY 207 HA2 -0.14 0.05 0.35 -0.51 4.01 3.76 2vjaA1 GLY 207 HA3 -0.34 -0.04 0.28 -0.51 4.01 3.41 2vjaA1 MET 208 H -0.06 0.54 -0.20 -0.55 8.47 8.21 2vjaA1 MET 208 HA 0.27 -0.02 0.44 -0.75 4.52 4.46 2vjaA1 MET 208 HB2 -0.03 0.12 0.13 -0.04 2.15 2.33 2vjaA1 MET 208 HB3 0.47 -0.09 0.03 -0.04 2.03 2.40 2vjaA1 MET 208 HG2 0.13 -0.08 0.01 -0.04 2.63 2.66 2vjaA1 MET 208 HG3 -0.00 0.27 0.08 -0.04 2.56 2.87 2vjaA1 MET 208 HE3 -0.18 0.02 -0.01 -0.04 2.10 1.89 2vjaA1 HIS 209 H -0.02 0.53 -0.27 -0.55 8.41 8.11 2vjaA1 HIS 209 HA 0.08 -0.01 0.46 -0.75 4.63 4.40 2vjaA1 HIS 209 HB2 -0.19 0.13 0.03 -0.04 3.26 3.19 2vjaA1 HIS 209 HB3 -0.04 0.03 -0.12 -0.04 3.20 3.03 2vjaA1 HIS 209 HD2 -0.16 -0.05 -0.29 -0.04 6.97 6.42 2vjaA1 HIS 209 HE1 0.16 0.06 -0.07 -0.04 7.75 7.86 2vjaA1 ILE 210 H 0.18 0.33 -0.31 -0.55 8.25 7.90 2vjaA1 ILE 210 HA 0.49 0.07 0.37 -0.75 4.18 4.36 2vjaA1 ILE 210 HB 0.18 0.15 0.14 -0.04 1.89 2.33 2vjaA1 ILE 210 HG12 0.47 0.03 -0.08 -0.04 1.49 1.87 2vjaA1 ILE 210 HG13 0.21 0.17 -0.04 -0.04 1.21 1.50 2vjaA1 ILE 210 HG23 0.30 -0.02 -0.11 -0.04 0.93 1.06 2vjaA1 ILE 210 HD13 0.06 -0.05 -0.12 -0.04 0.88 0.73 2vjaA1 LEU 211 H 0.20 0.16 -0.46 -0.55 8.37 7.72 2vjaA1 LEU 211 HA 0.27 0.11 0.63 -0.75 4.35 4.60 2vjaA1 LEU 211 HB2 0.32 0.06 0.16 -0.04 1.64 2.14 2vjaA1 LEU 211 HB3 0.27 -0.07 0.01 -0.04 1.64 1.81 2vjaA1 LEU 211 HG 0.18 0.20 -0.00 -0.04 1.64 1.97 2vjaA1 LEU 211 HD13 0.13 -0.06 -0.07 -0.04 0.93 0.89 2vjaA1 LEU 211 HD23 0.16 -0.00 -0.12 -0.04 0.89 0.88 2vjaA1 SER 212 H 0.04 0.54 0.08 -0.55 8.46 8.57 2vjaA1 SER 212 HA -0.19 0.15 0.56 -0.75 4.49 4.25 2vjaA1 SER 212 HB2 -1.02 -0.01 0.14 -0.04 3.95 3.02 2vjaA1 SER 212 HB3 -0.54 -0.05 0.16 -0.04 3.93 3.46 2vjaA1 PRO 213 HA -0.05 0.11 0.44 -0.51 4.44 4.43 2vjaA1 PRO 213 HB2 -0.08 -0.03 0.11 -0.04 2.28 2.23 2vjaA1 PRO 213 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 2vjaA1 PRO 213 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.03 2vjaA1 PRO 213 HG3 -0.03 0.10 0.09 -0.04 2.03 2.16 2vjaA1 PRO 213 HD2 -0.16 0.13 0.26 -0.04 3.68 3.87 2vjaA1 PRO 213 HD3 -0.05 0.30 0.35 -0.04 3.65 4.20 2vjaA1 GLY 214 H -0.21 0.17 -0.10 -0.55 8.43 7.74 2vjaA1 GLY 214 HA2 -0.08 0.06 0.34 -0.51 4.01 3.83 2vjaA1 GLY 214 HA3 -0.13 -0.01 0.27 -0.51 4.01 3.63 2vjaA1 SER 215 H -0.09 0.36 -0.61 -0.55 8.46 7.57 2vjaA1 SER 215 HA 0.02 0.17 0.93 -0.75 4.49 4.85 2vjaA1 SER 215 HB2 0.16 0.30 0.11 -0.04 3.95 4.47 2vjaA1 SER 215 HB3 0.17 -0.04 -0.00 -0.04 3.93 4.01 2vjaA1 ARG 216 H 0.02 0.28 0.03 -0.55 8.46 8.24 2vjaA1 ARG 216 HA -0.04 0.08 0.29 -0.75 4.34 3.92 2vjaA1 ARG 216 HB2 -0.04 0.00 0.12 -0.04 1.90 1.94 2vjaA1 ARG 216 HB3 -0.08 -0.03 0.02 -0.04 1.80 1.67 2vjaA1 ARG 216 HG2 0.09 0.02 0.02 -0.04 1.67 1.77 2vjaA1 ARG 216 HG3 0.04 0.30 -0.06 -0.04 1.67 1.91 2vjaA1 ARG 216 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.06 2vjaA1 ARG 216 HD3 0.03 -0.06 -0.15 -0.04 3.22 2.99 2vjaA1 ASP 217 H -0.06 0.12 -0.28 -0.55 8.40 7.63 2vjaA1 ASP 217 HA -0.12 0.20 0.61 -0.75 4.63 4.56 2vjaA1 ASP 217 HB2 -0.08 0.00 -0.01 -0.04 2.71 2.58 2vjaA1 ASP 217 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.72 2vjaA1 LEU 218 H 0.04 0.55 -0.38 -0.55 8.37 8.03 2vjaA1 LEU 218 HA 0.06 0.17 0.81 -0.75 4.35 4.64 2vjaA1 LEU 218 HB2 0.13 0.12 0.05 -0.04 1.64 1.89 2vjaA1 LEU 218 HB3 0.06 -0.09 0.03 -0.04 1.64 1.60 2vjaA1 LEU 218 HG -0.04 -0.05 -0.16 -0.04 1.64 1.35 2vjaA1 LEU 218 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 2vjaA1 LEU 218 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.57 2vjaA1 PHE 219 H -0.16 0.40 -0.20 -0.55 8.34 7.83 2vjaA1 PHE 219 HA 0.03 0.03 0.46 -0.75 4.62 4.39 2vjaA1 PHE 219 HB2 0.04 0.06 0.04 -0.04 3.15 3.24 2vjaA1 PHE 219 HB3 0.01 0.02 -0.18 -0.04 3.06 2.87 2vjaA1 PHE 219 HD2 0.01 0.04 -0.33 -0.04 7.28 6.96 2vjaA1 PHE 219 HE2 0.06 -0.02 -0.40 -0.04 7.38 6.98 2vjaA1 PHE 219 HZ 0.11 -0.05 -0.38 -0.04 7.32 6.95 2vjaA1 ARG 220 H 0.15 0.63 0.34 -0.55 8.46 9.02 2vjaA1 ARG 220 HA -0.09 0.15 0.83 -0.75 4.34 4.47 2vjaA1 ARG 220 HB2 -0.01 0.00 0.03 -0.04 1.90 1.89 2vjaA1 ARG 220 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 2vjaA1 ARG 220 HG2 -0.05 0.02 0.05 -0.04 1.67 1.65 2vjaA1 ARG 220 HG3 -0.05 -0.04 -0.19 -0.04 1.67 1.35 2vjaA1 ARG 220 HD2 -0.05 -0.01 0.16 -0.04 3.22 3.27 2vjaA1 ARG 220 HD3 -0.04 0.10 0.12 -0.04 3.22 3.36 2vjaA1 ARG 221 H 0.16 0.35 0.30 -0.55 8.46 8.71 2vjaA1 ARG 221 HA 0.16 0.18 0.89 -0.75 4.34 4.82 2vjaA1 ARG 221 HB2 -0.07 -0.01 -0.00 -0.04 1.90 1.77 2vjaA1 ARG 221 HB3 0.04 0.03 0.11 -0.04 1.80 1.94 2vjaA1 ARG 221 HG2 -0.05 -0.12 0.10 -0.04 1.67 1.57 2vjaA1 ARG 221 HG3 -0.09 -0.02 -0.37 -0.04 1.67 1.14 2vjaA1 ARG 221 HD2 -1.03 -0.02 -0.06 -0.04 3.22 2.07 2vjaA1 ARG 221 HD3 -0.38 -0.05 -0.00 -0.04 3.22 2.74 2vjaA1 ALA 222 H 0.29 0.48 0.33 -0.55 8.40 8.94 2vjaA1 ALA 222 HA 0.17 0.26 1.06 -0.75 4.34 5.07 2vjaA1 ALA 222 HB3 0.14 -0.01 -0.09 -0.04 1.41 1.42 2vjaA1 ILE 223 H 0.12 0.64 0.41 -0.55 8.25 8.86 2vjaA1 ILE 223 HA -0.12 0.26 1.10 -0.75 4.18 4.66 2vjaA1 ILE 223 HB 0.21 -0.07 0.14 -0.04 1.89 2.13 2vjaA1 ILE 223 HG12 -0.52 0.06 -0.04 -0.04 1.49 0.94 2vjaA1 ILE 223 HG13 0.06 0.00 -0.39 -0.04 1.21 0.85 2vjaA1 ILE 223 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.59 2vjaA1 ILE 223 HD13 -0.54 0.00 -0.11 -0.04 0.88 0.19 2vjaA1 LEU 224 H -0.03 0.45 0.32 -0.55 8.37 8.56 2vjaA1 LEU 224 HA 0.03 0.16 1.16 -0.75 4.35 4.94 2vjaA1 LEU 224 HB2 -0.06 -0.08 0.20 -0.04 1.64 1.67 2vjaA1 LEU 224 HB3 -0.08 0.17 0.10 -0.04 1.64 1.79 2vjaA1 LEU 224 HG -0.11 0.06 -0.06 -0.04 1.64 1.49 2vjaA1 LEU 224 HD13 -0.04 -0.04 -0.31 -0.04 0.93 0.50 2vjaA1 LEU 224 HD23 -0.37 0.00 0.01 -0.04 0.89 0.49 2vjaA1 GLN 225 H 0.13 0.65 0.34 -0.55 8.47 9.05 2vjaA1 GLN 225 HA 0.27 0.16 1.09 -0.75 4.36 5.12 2vjaA1 GLN 225 HB2 0.31 -0.04 0.10 -0.04 2.15 2.49 2vjaA1 GLN 225 HB3 0.35 -0.11 -0.02 -0.04 2.02 2.20 2vjaA1 GLN 225 HG2 0.71 0.04 -0.18 -0.04 2.40 2.93 2vjaA1 GLN 225 HG3 0.49 0.06 -0.27 -0.04 2.39 2.63 2vjaA1 GLN 225 HE21 0.42 0.02 -0.17 -0.04 6.97 7.20 2vjaA1 GLN 225 HE22 0.39 -0.14 -0.14 -0.04 7.69 7.76 2vjaA1 SER 226 H 0.10 0.72 0.37 -0.55 8.46 9.11 2vjaA1 SER 226 HA 0.12 0.09 0.48 -0.75 4.49 4.43 2vjaA1 SER 226 HB2 0.08 0.00 0.08 -0.04 3.95 4.07 2vjaA1 SER 226 HB3 0.29 -0.00 0.32 -0.04 3.93 4.50 2vjaA1 GLY 227 H 0.05 0.30 -0.17 -0.55 8.43 8.06 2vjaA1 GLY 227 HA2 0.22 0.07 0.44 -0.51 4.01 4.23 2vjaA1 GLY 227 HA3 0.17 0.12 0.35 -0.51 4.01 4.14 2vjaA1 SER 228 H -0.14 0.29 0.13 -0.55 8.46 8.19 2vjaA1 SER 228 HA -0.39 0.28 0.53 -0.75 4.49 4.15 2vjaA1 SER 228 HB2 -0.53 0.06 0.01 -0.04 3.95 3.46 2vjaA1 SER 228 HB3 -0.25 0.06 -0.15 -0.04 3.93 3.55 2vjaA1 PRO 229 HA -0.24 0.10 0.41 -0.51 4.44 4.20 2vjaA1 PRO 229 HB2 -0.14 0.04 -0.11 -0.04 2.28 2.03 2vjaA1 PRO 229 HB3 -0.14 0.07 -0.13 -0.04 2.02 1.78 2vjaA1 PRO 229 HG2 -0.23 -0.03 -0.00 -0.04 2.03 1.72 2vjaA1 PRO 229 HG3 -0.31 0.19 -0.06 -0.04 2.03 1.81 2vjaA1 PRO 229 HD2 -1.14 0.09 0.17 -0.04 3.68 2.76 2vjaA1 PRO 229 HD3 -0.62 0.14 0.18 -0.04 3.65 3.30 2vjaA1 ASN 230 H -0.21 0.08 -0.33 -0.55 8.53 7.52 2vjaA1 ASN 230 HA -0.21 0.16 0.53 -0.75 4.76 4.48 2vjaA1 ASN 230 HB2 -0.06 0.01 0.06 -0.04 2.88 2.85 2vjaA1 ASN 230 HB3 0.01 -0.02 -0.05 -0.04 2.79 2.68 2vjaA1 ASN 230 HD21 0.13 0.56 0.12 -0.04 7.03 7.80 2vjaA1 ASN 230 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 2vjaA1 CYS 231 H -0.46 0.31 -0.35 -0.55 8.50 7.45 2vjaA1 CYS 231 HA -0.44 0.12 0.41 -0.75 4.58 3.91 2vjaA1 CYS 231 HB2 -1.47 -0.03 0.14 -0.04 2.97 1.57 2vjaA1 CYS 231 HB3 -1.68 -0.02 0.16 -0.04 2.97 1.39 2vjaA1 PRO 232 HA -0.28 0.11 0.50 -0.51 4.44 4.25 2vjaA1 PRO 232 HB2 -0.19 0.04 0.08 -0.04 2.28 2.16 2vjaA1 PRO 232 HB3 -0.25 0.02 0.17 -0.04 2.02 1.92 2vjaA1 PRO 232 HG2 -0.29 0.00 0.14 -0.04 2.03 1.84 2vjaA1 PRO 232 HG3 -0.92 0.13 0.07 -0.04 2.03 1.27 2vjaA1 PRO 232 HD2 -0.50 0.12 0.37 -0.04 3.68 3.63 2vjaA1 PRO 232 HD3 -0.42 0.19 0.29 -0.04 3.65 3.66 2vjaA1 TRP 233 H -0.91 0.04 -0.23 -0.55 7.97 6.32 2vjaA1 TRP 233 HA -0.09 0.22 0.83 -0.75 4.62 4.83 2vjaA1 TRP 233 HB2 0.06 -0.13 0.05 -0.04 3.23 3.17 2vjaA1 TRP 233 HB3 -0.16 0.37 0.18 -0.04 3.23 3.57 2vjaA1 TRP 233 HD1 -0.62 0.07 0.15 -0.04 7.22 6.77 2vjaA1 TRP 233 HE1 -0.51 0.41 0.16 -0.04 10.20 10.22 2vjaA1 TRP 233 HE3 0.45 0.08 -0.44 -0.04 7.59 7.64 2vjaA1 TRP 233 HZ2 0.01 0.01 0.07 -0.04 7.44 7.49 2vjaA1 TRP 233 HZ3 -0.08 -0.07 -0.08 -0.04 7.13 6.86 2vjaA1 TRP 233 HH2 -0.04 -0.06 -0.40 -0.04 7.19 6.64 2vjaA1 ALA 234 H -0.87 0.26 -0.30 -0.55 8.40 6.94 2vjaA1 ALA 234 HA 0.15 0.05 0.50 -0.75 4.34 4.29 2vjaA1 ALA 234 HB3 -0.76 0.02 0.05 -0.04 1.41 0.68 2vjaA1 SER 235 H -0.20 0.28 -0.26 -0.55 8.46 7.73 2vjaA1 SER 235 HA -0.21 0.23 0.42 -0.75 4.49 4.18 2vjaA1 SER 235 HB2 -0.26 -0.08 -0.05 -0.04 3.95 3.52 2vjaA1 SER 235 HB3 -0.31 0.11 -0.33 -0.04 3.93 3.35 2vjaA1 VAL 236 H -0.13 0.55 0.32 -0.55 8.24 8.42 2vjaA1 VAL 236 HA -0.10 0.17 0.81 -0.75 4.13 4.25 2vjaA1 VAL 236 HB -0.07 -0.16 0.12 -0.04 2.12 1.97 2vjaA1 VAL 236 HG13 -0.08 0.04 -0.21 -0.04 0.97 0.67 2vjaA1 VAL 236 HG23 -0.06 0.05 -0.12 -0.04 0.95 0.79 2vjaA1 SER 237 H -0.07 0.15 0.20 -0.55 8.46 8.19 2vjaA1 SER 237 HA -0.07 0.15 0.62 -0.75 4.49 4.43 2vjaA1 SER 237 HB2 -0.05 0.01 0.21 -0.04 3.95 4.08 2vjaA1 SER 237 HB3 -0.06 0.13 0.18 -0.04 3.93 4.15 2vjaA1 VAL 238 H -0.08 0.28 0.22 -0.55 8.24 8.11 2vjaA1 VAL 238 HA -0.05 0.11 0.38 -0.75 4.13 3.82 2vjaA1 VAL 238 HB -0.04 0.01 0.06 -0.04 2.12 2.11 2vjaA1 VAL 238 HG13 -0.44 0.08 0.04 -0.04 0.97 0.62 2vjaA1 VAL 238 HG23 -0.07 0.01 0.09 -0.04 0.95 0.94 2vjaA1 ALA 239 H -0.03 0.06 -0.16 -0.55 8.40 7.72 2vjaA1 ALA 239 HA -0.01 0.12 0.43 -0.75 4.34 4.13 2vjaA1 ALA 239 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2vjaA1 GLU 240 H -0.04 0.04 -0.17 -0.55 8.60 7.88 2vjaA1 GLU 240 HA -0.05 0.10 0.52 -0.75 4.29 4.11 2vjaA1 GLU 240 HB2 -0.05 -0.03 0.14 -0.04 2.09 2.11 2vjaA1 GLU 240 HB3 -0.06 -0.03 0.16 -0.04 1.99 2.02 2vjaA1 GLU 240 HG2 -0.08 0.04 0.05 -0.04 2.34 2.31 2vjaA1 GLU 240 HG3 -0.08 0.07 -0.12 -0.04 2.34 2.16 2vjaA1 GLY 241 H -0.03 0.50 -0.16 -0.55 8.43 8.19 2vjaA1 GLY 241 HA2 -0.00 0.08 0.45 -0.51 4.01 4.03 2vjaA1 GLY 241 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 2vjaA1 ARG 242 H -0.00 0.47 -0.11 -0.55 8.46 8.26 2vjaA1 ARG 242 HA 0.00 0.16 0.60 -0.75 4.34 4.35 2vjaA1 ARG 242 HB2 0.02 -0.03 0.18 -0.04 1.90 2.03 2vjaA1 ARG 242 HB3 0.00 0.08 0.21 -0.04 1.80 2.05 2vjaA1 ARG 242 HG2 -0.01 0.00 -0.21 -0.04 1.67 1.41 2vjaA1 ARG 242 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 2vjaA1 ARG 242 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2vjaA1 ARG 242 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2vjaA1 ARG 243 H -0.02 0.45 -0.14 -0.55 8.46 8.19 2vjaA1 ARG 243 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 2vjaA1 ARG 243 HB2 -0.03 0.12 0.22 -0.04 1.90 2.16 2vjaA1 ARG 243 HB3 -0.05 0.10 0.11 -0.04 1.80 1.92 2vjaA1 ARG 243 HG2 -0.03 -0.04 0.07 -0.04 1.67 1.62 2vjaA1 ARG 243 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 2vjaA1 ARG 243 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.10 2vjaA1 ARG 243 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 2vjaA1 ARG 244 H -0.04 0.57 -0.12 -0.55 8.46 8.31 2vjaA1 ARG 244 HA -0.06 0.09 0.44 -0.75 4.34 4.06 2vjaA1 ARG 244 HB2 -0.07 0.07 0.13 -0.04 1.90 1.99 2vjaA1 ARG 244 HB3 -0.28 -0.08 -0.01 -0.04 1.80 1.38 2vjaA1 ARG 244 HG2 -0.16 0.14 0.03 -0.04 1.67 1.64 2vjaA1 ARG 244 HG3 -0.11 0.19 0.14 -0.04 1.67 1.84 2vjaA1 ARG 244 HD2 -0.21 0.01 0.02 -0.04 3.22 3.00 2vjaA1 ARG 244 HD3 -0.36 -0.07 -0.03 -0.04 3.22 2.72 2vjaA1 ALA 245 H 0.05 0.54 -0.20 -0.55 8.40 8.25 2vjaA1 ALA 245 HA 0.11 -0.03 0.38 -0.75 4.34 4.04 2vjaA1 ALA 245 HB3 -0.03 0.02 0.08 -0.04 1.41 1.45 2vjaA1 VAL 246 H -0.00 0.77 -0.03 -0.55 8.24 8.42 2vjaA1 VAL 246 HA -0.02 -0.03 0.39 -0.75 4.13 3.71 2vjaA1 VAL 246 HB -0.01 0.14 0.15 -0.04 2.12 2.35 2vjaA1 VAL 246 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 2vjaA1 VAL 246 HG23 -0.02 0.04 0.04 -0.04 0.95 0.96 2vjaA1 GLU 247 H 0.00 0.62 -0.21 -0.55 8.60 8.47 2vjaA1 GLU 247 HA 0.00 -0.05 0.41 -0.75 4.29 3.90 2vjaA1 GLU 247 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 2vjaA1 GLU 247 HB3 -0.01 0.10 0.13 -0.04 1.99 2.17 2vjaA1 GLU 247 HG2 -0.02 0.12 -0.01 -0.04 2.34 2.38 2vjaA1 GLU 247 HG3 0.00 -0.04 -0.15 -0.04 2.34 2.12 2vjaA1 LEU 248 H 0.05 0.49 -0.36 -0.55 8.37 8.00 2vjaA1 LEU 248 HA 0.07 0.04 0.41 -0.75 4.35 4.12 2vjaA1 LEU 248 HB2 0.26 0.05 0.09 -0.04 1.64 1.99 2vjaA1 LEU 248 HB3 0.01 0.13 0.13 -0.04 1.64 1.87 2vjaA1 LEU 248 HG -0.00 -0.01 -0.20 -0.04 1.64 1.38 2vjaA1 LEU 248 HD13 0.13 0.00 -0.04 -0.04 0.93 0.98 2vjaA1 LEU 248 HD23 -0.24 -0.03 -0.05 -0.04 0.89 0.52 2vjaA1 GLY 249 H -0.01 0.44 -0.17 -0.55 8.43 8.15 2vjaA1 GLY 249 HA2 -0.00 0.03 0.31 -0.51 4.01 3.83 2vjaA1 GLY 249 HA3 -0.01 0.04 0.23 -0.51 4.01 3.76 2vjaA1 ARG 250 H 0.01 0.60 -0.11 -0.55 8.46 8.40 2vjaA1 ARG 250 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 2vjaA1 ARG 250 HB2 0.00 -0.01 0.09 -0.04 1.90 1.95 2vjaA1 ARG 250 HB3 0.01 0.15 0.15 -0.04 1.80 2.07 2vjaA1 ARG 250 HG2 0.01 0.04 -0.24 -0.04 1.67 1.44 2vjaA1 ARG 250 HG3 0.01 -0.07 0.00 -0.04 1.67 1.57 2vjaA1 ARG 250 HD2 0.00 0.06 -0.01 -0.04 3.22 3.23 2vjaA1 ARG 250 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2vjaA1 ASN 251 H 0.02 0.56 -0.25 -0.55 8.53 8.32 2vjaA1 ASN 251 HA 0.03 -0.04 0.35 -0.75 4.76 4.35 2vjaA1 ASN 251 HB2 0.04 0.20 0.14 -0.04 2.88 3.22 2vjaA1 ASN 251 HB3 0.05 -0.08 0.00 -0.04 2.79 2.72 2vjaA1 ASN 251 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.90 2vjaA1 ASN 251 HD22 0.03 0.58 0.06 -0.04 7.74 8.37 2vjaA1 LEU 252 H 0.02 0.41 -0.62 -0.55 8.37 7.64 2vjaA1 LEU 252 HA 0.03 0.11 0.82 -0.75 4.35 4.56 2vjaA1 LEU 252 HB2 0.02 0.04 0.02 -0.04 1.64 1.69 2vjaA1 LEU 252 HB3 0.03 -0.09 0.10 -0.04 1.64 1.64 2vjaA1 LEU 252 HG 0.04 0.07 -0.16 -0.04 1.64 1.54 2vjaA1 LEU 252 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.75 2vjaA1 LEU 252 HD23 0.05 0.03 -0.09 -0.04 0.89 0.84 2vjaA1 ASN 253 H 0.02 0.62 -0.22 -0.55 8.53 8.40 2vjaA1 ASN 253 HA 0.02 0.01 0.34 -0.75 4.76 4.38 2vjaA1 ASN 253 HB2 0.02 0.09 -0.16 -0.04 2.88 2.80 2vjaA1 ASN 253 HB3 0.02 -0.10 0.17 -0.04 2.79 2.84 2vjaA1 ASN 253 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.94 2vjaA1 ASN 253 HD22 0.02 0.00 -0.14 -0.04 7.74 7.58 2vjaA1 CYS 254 H 0.01 0.31 -0.23 -0.55 8.50 8.04 2vjaA1 CYS 254 HA 0.02 0.17 0.74 -0.75 4.58 4.75 2vjaA1 CYS 254 HB2 0.00 -0.09 -0.12 -0.04 2.97 2.72 2vjaA1 CYS 254 HB3 0.01 0.04 -0.10 -0.04 2.97 2.87 2vjaA1 ASN 255 H 0.02 0.17 0.09 -0.55 8.53 8.26 2vjaA1 ASN 255 HA 0.01 0.06 0.47 -0.75 4.76 4.55 2vjaA1 ASN 255 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 2vjaA1 ASN 255 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 2vjaA1 ASN 255 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 2vjaA1 ASN 255 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 2vjaA1 LEU 256 H 0.00 0.18 0.13 -0.55 8.37 8.14 2vjaA1 LEU 256 HA -0.01 0.22 0.79 -0.75 4.35 4.60 2vjaA1 LEU 256 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.62 2vjaA1 LEU 256 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.70 2vjaA1 LEU 256 HG 0.00 0.22 -0.10 -0.04 1.64 1.72 2vjaA1 LEU 256 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2vjaA1 LEU 256 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 2vjaA1 ASN 257 H 0.00 0.04 -0.21 -0.55 8.53 7.82 2vjaA1 ASN 257 HA -0.00 0.11 0.36 -0.75 4.76 4.48 2vjaA1 ASN 257 HB2 0.01 -0.05 0.03 -0.04 2.88 2.82 2vjaA1 ASN 257 HB3 0.00 0.02 -0.01 -0.04 2.79 2.77 2vjaA1 ASN 257 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 2vjaA1 ASN 257 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 2vjaA1 SER 258 H -0.01 0.16 -0.22 -0.55 8.46 7.85 2vjaA1 SER 258 HA -0.02 0.25 0.55 -0.75 4.49 4.52 2vjaA1 SER 258 HB2 -0.01 -0.02 0.12 -0.04 3.95 3.99 2vjaA1 SER 258 HB3 -0.00 0.17 -0.26 -0.04 3.93 3.80 2vjaA1 ASP 259 H -0.03 0.23 0.12 -0.55 8.40 8.16 2vjaA1 ASP 259 HA -0.06 0.15 0.37 -0.75 4.63 4.34 2vjaA1 ASP 259 HB2 -0.05 -0.05 0.13 -0.04 2.71 2.70 2vjaA1 ASP 259 HB3 -0.07 0.04 -0.01 -0.04 2.70 2.63 2vjaA1 GLU 260 H -0.07 0.12 -0.06 -0.55 8.60 8.04 2vjaA1 GLU 260 HA -0.29 0.11 0.36 -0.75 4.29 3.71 2vjaA1 GLU 260 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.02 2vjaA1 GLU 260 HB3 -0.05 0.08 -0.06 -0.04 1.99 1.91 2vjaA1 GLU 260 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.23 2vjaA1 GLU 260 HG3 0.01 0.05 0.01 -0.04 2.34 2.38 2vjaA1 GLU 261 H -0.03 0.02 -0.37 -0.55 8.60 7.68 2vjaA1 GLU 261 HA 0.10 0.08 0.40 -0.75 4.29 4.12 2vjaA1 GLU 261 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 2vjaA1 GLU 261 HB3 0.03 0.02 0.00 -0.04 1.99 2.01 2vjaA1 GLU 261 HG2 0.06 0.06 -0.04 -0.04 2.34 2.39 2vjaA1 GLU 261 HG3 0.03 -0.09 -0.05 -0.04 2.34 2.19 2vjaA1 LEU 262 H -0.05 0.48 -0.13 -0.55 8.37 8.13 2vjaA1 LEU 262 HA -0.02 0.13 0.45 -0.75 4.35 4.16 2vjaA1 LEU 262 HB2 -0.04 0.01 0.08 -0.04 1.64 1.66 2vjaA1 LEU 262 HB3 -0.07 0.02 0.18 -0.04 1.64 1.73 2vjaA1 LEU 262 HG -0.10 0.00 -0.30 -0.04 1.64 1.20 2vjaA1 LEU 262 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.82 2vjaA1 LEU 262 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 2vjaA1 ILE 263 H -0.12 0.75 -0.02 -0.55 8.25 8.31 2vjaA1 ILE 263 HA -0.07 0.04 0.34 -0.75 4.18 3.73 2vjaA1 ILE 263 HB -0.23 -0.01 0.07 -0.04 1.89 1.68 2vjaA1 ILE 263 HG12 -0.18 0.03 -0.10 -0.04 1.49 1.19 2vjaA1 ILE 263 HG13 -0.13 0.08 0.01 -0.04 1.21 1.13 2vjaA1 ILE 263 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 2vjaA1 ILE 263 HD13 -0.09 -0.02 -0.20 -0.04 0.88 0.53 2vjaA1 HIS 264 H -0.17 0.63 -0.11 -0.55 8.41 8.21 2vjaA1 HIS 264 HA 0.05 0.04 0.36 -0.75 4.63 4.33 2vjaA1 HIS 264 HB2 0.02 0.04 0.13 -0.04 3.26 3.40 2vjaA1 HIS 264 HB3 0.02 -0.04 0.01 -0.04 3.20 3.14 2vjaA1 HIS 264 HD2 0.01 -0.12 -0.18 -0.04 6.97 6.64 2vjaA1 HIS 264 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 2vjaA1 CYS 265 H 0.08 0.42 -0.33 -0.55 8.50 8.12 2vjaA1 CYS 265 HA 0.07 0.01 0.45 -0.75 4.58 4.35 2vjaA1 CYS 265 HB2 0.05 -0.05 0.19 -0.04 2.97 3.12 2vjaA1 CYS 265 HB3 0.03 0.22 0.23 -0.04 2.97 3.40 2vjaA1 LEU 266 H 0.05 0.52 -0.05 -0.55 8.37 8.34 2vjaA1 LEU 266 HA 0.07 0.01 0.37 -0.75 4.35 4.04 2vjaA1 LEU 266 HB2 0.10 0.09 0.07 -0.04 1.64 1.86 2vjaA1 LEU 266 HB3 0.19 -0.07 -0.03 -0.04 1.64 1.69 2vjaA1 LEU 266 HG -0.03 0.13 0.01 -0.04 1.64 1.71 2vjaA1 LEU 266 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.50 2vjaA1 LEU 266 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 2vjaA1 ARG 267 H 0.15 0.47 -0.39 -0.55 8.46 8.13 2vjaA1 ARG 267 HA 0.05 0.05 0.48 -0.75 4.34 4.16 2vjaA1 ARG 267 HB2 0.14 0.06 0.07 -0.04 1.90 2.12 2vjaA1 ARG 267 HB3 0.06 -0.08 0.02 -0.04 1.80 1.76 2vjaA1 ARG 267 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 2vjaA1 ARG 267 HG3 0.27 0.09 -0.06 -0.04 1.67 1.92 2vjaA1 ARG 267 HD2 0.18 -0.11 -0.15 -0.04 3.22 3.10 2vjaA1 ARG 267 HD3 0.10 -0.09 -0.02 -0.04 3.22 3.16 2vjaA1 GLU 268 H 0.07 0.39 -0.43 -0.55 8.60 8.09 2vjaA1 GLU 268 HA 0.04 0.06 0.69 -0.75 4.29 4.32 2vjaA1 GLU 268 HB2 0.05 0.12 0.10 -0.04 2.09 2.32 2vjaA1 GLU 268 HB3 0.03 -0.13 0.09 -0.04 1.99 1.95 2vjaA1 GLU 268 HG2 0.07 0.57 0.15 -0.04 2.34 3.08 2vjaA1 GLU 268 HG3 0.04 -0.13 0.01 -0.04 2.34 2.22 2vjaA1 LYS 269 H 0.06 0.24 -0.22 -0.55 8.42 7.94 2vjaA1 LYS 269 HA 0.05 -0.00 0.49 -0.75 4.32 4.10 2vjaA1 LYS 269 HB2 0.06 0.02 -0.07 -0.04 1.87 1.84 2vjaA1 LYS 269 HB3 0.05 -0.10 0.06 -0.04 1.79 1.76 2vjaA1 LYS 269 HG2 0.06 0.10 0.16 -0.04 1.46 1.74 2vjaA1 LYS 269 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 2vjaA1 LYS 269 HD2 0.04 -0.13 -0.12 -0.04 1.69 1.44 2vjaA1 LYS 269 HD3 0.04 0.06 -0.08 -0.04 1.68 1.65 2vjaA1 LYS 269 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2vjaA1 LYS 269 HE3 0.04 -0.10 0.00 -0.04 2.99 2.89 2vjaA1 LYS 270 H 0.05 0.05 0.17 -0.55 8.42 8.15 2vjaA1 LYS 270 HA 0.06 0.21 0.57 -0.75 4.32 4.40 2vjaA1 LYS 270 HB2 0.05 -0.11 0.11 -0.04 1.87 1.89 2vjaA1 LYS 270 HB3 0.05 -0.03 0.11 -0.04 1.79 1.87 2vjaA1 LYS 270 HG2 0.03 0.07 0.05 -0.04 1.46 1.58 2vjaA1 LYS 270 HG3 0.04 0.05 0.10 -0.04 1.46 1.61 2vjaA1 LYS 270 HD2 0.03 -0.03 0.04 -0.04 1.69 1.70 2vjaA1 LYS 270 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 2vjaA1 LYS 270 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2vjaA1 LYS 270 HE3 0.02 0.04 0.03 -0.04 2.99 3.05 2vjaA1 PRO 271 HA 0.48 0.12 0.38 -0.51 4.44 4.91 2vjaA1 PRO 271 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 2vjaA1 PRO 271 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 2vjaA1 PRO 271 HG2 -0.04 0.02 0.11 -0.04 2.03 2.08 2vjaA1 PRO 271 HG3 0.04 0.11 0.13 -0.04 2.03 2.26 2vjaA1 PRO 271 HD2 0.04 0.07 0.22 -0.04 3.68 3.96 2vjaA1 PRO 271 HD3 0.06 0.26 0.27 -0.04 3.65 4.19 2vjaA1 GLN 272 H 0.09 0.15 -0.15 -0.55 8.47 8.02 2vjaA1 GLN 272 HA 0.14 0.04 0.35 -0.75 4.36 4.14 2vjaA1 GLN 272 HB2 0.06 0.00 0.08 -0.04 2.15 2.26 2vjaA1 GLN 272 HB3 0.07 0.05 -0.03 -0.04 2.02 2.07 2vjaA1 GLN 272 HG2 0.06 0.04 0.01 -0.04 2.40 2.46 2vjaA1 GLN 272 HG3 0.09 0.02 0.02 -0.04 2.39 2.47 2vjaA1 GLN 272 HE21 0.13 0.02 -0.02 -0.04 6.97 7.06 2vjaA1 GLN 272 HE22 0.13 0.01 0.01 -0.04 7.69 7.80 2vjaA1 GLU 273 H 0.10 0.36 -0.39 -0.55 8.60 8.12 2vjaA1 GLU 273 HA 0.08 0.07 0.44 -0.75 4.29 4.12 2vjaA1 GLU 273 HB2 0.07 0.16 0.06 -0.04 2.09 2.34 2vjaA1 GLU 273 HB3 0.06 0.07 0.02 -0.04 1.99 2.09 2vjaA1 GLU 273 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 2vjaA1 GLU 273 HG3 0.06 -0.12 0.05 -0.04 2.34 2.30 2vjaA1 LEU 274 H 0.11 0.35 -0.17 -0.55 8.37 8.12 2vjaA1 LEU 274 HA 0.03 0.13 0.44 -0.75 4.35 4.20 2vjaA1 LEU 274 HB2 0.04 0.16 0.17 -0.04 1.64 1.98 2vjaA1 LEU 274 HB3 -0.16 -0.11 -0.04 -0.04 1.64 1.28 2vjaA1 LEU 274 HG -0.10 -0.02 -0.03 -0.04 1.64 1.46 2vjaA1 LEU 274 HD13 0.04 0.05 -0.12 -0.04 0.93 0.86 2vjaA1 LEU 274 HD23 -0.31 -0.00 -0.07 -0.04 0.89 0.47 2vjaA1 ILE 275 H 0.19 0.45 -0.02 -0.55 8.25 8.32 2vjaA1 ILE 275 HA 0.18 -0.04 0.39 -0.75 4.18 3.96 2vjaA1 ILE 275 HB 0.21 0.05 0.06 -0.04 1.89 2.16 2vjaA1 ILE 275 HG12 0.35 -0.05 -0.09 -0.04 1.49 1.66 2vjaA1 ILE 275 HG13 0.40 0.08 0.01 -0.04 1.21 1.66 2vjaA1 ILE 275 HG23 0.32 0.01 -0.16 -0.04 0.93 1.06 2vjaA1 ILE 275 HD13 0.20 0.00 -0.31 -0.04 0.88 0.72 2vjaA1 ASP 276 H 0.15 0.53 -0.31 -0.55 8.40 8.22 2vjaA1 ASP 276 HA 0.22 -0.03 0.36 -0.75 4.63 4.43 2vjaA1 ASP 276 HB2 0.11 0.13 0.12 -0.04 2.71 3.03 2vjaA1 ASP 276 HB3 0.11 -0.03 0.04 -0.04 2.70 2.78 2vjaA1 VAL 277 H 0.12 0.41 -0.41 -0.55 8.24 7.81 2vjaA1 VAL 277 HA 0.14 0.18 1.02 -0.75 4.13 4.72 2vjaA1 VAL 277 HB 0.08 -0.05 0.13 -0.04 2.12 2.24 2vjaA1 VAL 277 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 2vjaA1 VAL 277 HG23 0.07 0.06 -0.02 -0.04 0.95 1.02 2vjaA1 GLU 278 H 0.12 0.36 -0.12 -0.55 8.60 8.42 2vjaA1 GLU 278 HA 0.12 0.04 0.36 -0.75 4.29 4.06 2vjaA1 GLU 278 HB2 0.03 0.02 0.18 -0.04 2.09 2.29 2vjaA1 GLU 278 HB3 -0.30 0.03 0.18 -0.04 1.99 1.86 2vjaA1 GLU 278 HG2 -0.58 -0.02 -0.16 -0.04 2.34 1.53 2vjaA1 GLU 278 HG3 0.18 -0.06 0.06 -0.04 2.34 2.49 2vjaA1 TRP 279 H 0.13 0.18 -0.17 -0.55 7.97 7.57 2vjaA1 TRP 279 HA -0.06 0.03 0.50 -0.75 4.62 4.33 2vjaA1 TRP 279 HB2 -0.04 0.06 0.02 -0.04 3.23 3.23 2vjaA1 TRP 279 HB3 -0.08 0.04 0.10 -0.04 3.23 3.26 2vjaA1 TRP 279 HD1 -0.03 0.11 0.03 -0.04 7.22 7.29 2vjaA1 TRP 279 HE1 -0.73 -0.03 0.02 -0.04 10.20 9.42 2vjaA1 TRP 279 HE3 -0.13 0.07 0.08 -0.04 7.59 7.56 2vjaA1 TRP 279 HZ2 -1.11 -0.02 -0.02 -0.04 7.44 6.24 2vjaA1 TRP 279 HZ3 -0.09 0.19 0.10 -0.04 7.13 7.30 2vjaA1 TRP 279 HH2 -1.15 -0.04 -0.02 -0.04 7.19 5.94 2vjaA1 ASN 280 H 0.13 0.38 -0.33 -0.55 8.53 8.16 2vjaA1 ASN 280 HA 0.08 0.05 0.38 -0.75 4.76 4.52 2vjaA1 ASN 280 HB2 0.06 0.14 0.06 -0.04 2.88 3.11 2vjaA1 ASN 280 HB3 0.05 -0.03 0.12 -0.04 2.79 2.88 2vjaA1 ASN 280 HD21 0.09 -0.01 0.08 -0.04 7.03 7.15 2vjaA1 ASN 280 HD22 0.07 0.03 0.08 -0.04 7.74 7.88 2vjaA1 VAL 281 H -0.03 0.23 -0.46 -0.55 8.24 7.43 2vjaA1 VAL 281 HA -0.04 0.16 0.63 -0.75 4.13 4.12 2vjaA1 VAL 281 HB -0.12 -0.08 0.10 -0.04 2.12 1.98 2vjaA1 VAL 281 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 2vjaA1 VAL 281 HG23 -0.39 0.08 -0.06 -0.04 0.95 0.54 2vjaA1 LEU 282 H -0.04 0.28 -0.22 -0.55 8.37 7.85 2vjaA1 LEU 282 HA -0.12 0.02 0.37 -0.75 4.35 3.87 2vjaA1 LEU 282 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 2vjaA1 LEU 282 HB3 -0.00 -0.00 -0.02 -0.04 1.64 1.58 2vjaA1 LEU 282 HG -0.00 -0.07 0.02 -0.04 1.64 1.54 2vjaA1 LEU 282 HD13 0.19 0.02 -0.03 -0.04 0.93 1.07 2vjaA1 LEU 282 HD23 -0.06 -0.04 -0.33 -0.04 0.89 0.43 2vjaA1 PRO 283 HA -0.28 0.13 0.50 -0.51 4.44 4.28 2vjaA1 PRO 283 HB2 -1.10 -0.01 0.01 -0.04 2.28 1.14 2vjaA1 PRO 283 HB3 -0.37 -0.00 0.10 -0.04 2.02 1.71 2vjaA1 PRO 283 HG2 -0.51 0.02 0.01 -0.04 2.03 1.51 2vjaA1 PRO 283 HG3 -0.29 -0.01 0.05 -0.04 2.03 1.74 2vjaA1 PRO 283 HD2 -0.13 0.05 0.18 -0.04 3.68 3.74 2vjaA1 PRO 283 HD3 -0.18 0.17 0.19 -0.04 3.65 3.78 2vjaA1 PHE 284 H -0.08 0.14 -0.18 -0.55 8.34 7.66 2vjaA1 PHE 284 HA 0.01 0.18 0.82 -0.75 4.62 4.88 2vjaA1 PHE 284 HB2 0.02 -0.01 -0.19 -0.04 3.15 2.93 2vjaA1 PHE 284 HB3 0.02 0.03 0.09 -0.04 3.06 3.16 2vjaA1 PHE 284 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 2vjaA1 PHE 284 HE2 0.03 -0.06 -0.07 -0.04 7.38 7.23 2vjaA1 PHE 284 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 2vjaA1 ASP 285 H 0.18 0.12 0.13 -0.55 8.40 8.28 2vjaA1 ASP 285 HA 0.07 0.08 0.57 -0.75 4.63 4.60 2vjaA1 ASP 285 HB2 0.06 -0.02 0.13 -0.04 2.71 2.84 2vjaA1 ASP 285 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 2vjaA1 SER 286 H 0.05 0.23 0.22 -0.55 8.46 8.42 2vjaA1 SER 286 HA 0.04 0.10 0.51 -0.75 4.49 4.39 2vjaA1 SER 286 HB2 0.07 0.13 0.16 -0.04 3.95 4.27 2vjaA1 SER 286 HB3 0.13 0.07 -0.41 -0.04 3.93 3.69 2vjaA1 ILE 287 H 0.04 0.62 0.24 -0.55 8.25 8.60 2vjaA1 ILE 287 HA 0.01 0.11 0.80 -0.75 4.18 4.36 2vjaA1 ILE 287 HB 0.09 -0.10 0.01 -0.04 1.89 1.84 2vjaA1 ILE 287 HG12 0.03 0.13 -0.30 -0.04 1.49 1.31 2vjaA1 ILE 287 HG13 0.06 0.02 -0.19 -0.04 1.21 1.06 2vjaA1 ILE 287 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.64 2vjaA1 ILE 287 HD13 0.04 -0.04 -0.22 -0.04 0.88 0.62 2vjaA1 PHE 288 H -0.01 0.11 0.13 -0.55 8.34 8.01 2vjaA1 PHE 288 HA -0.57 -0.06 0.32 -0.75 4.62 3.55 2vjaA1 PHE 288 HB2 -0.40 -0.06 -0.29 -0.04 3.15 2.36 2vjaA1 PHE 288 HB3 -0.33 0.17 0.31 -0.04 3.06 3.17 2vjaA1 PHE 288 HD2 -0.87 0.02 0.00 -0.04 7.28 6.40 2vjaA1 PHE 288 HE2 -1.47 -0.03 -0.02 -0.04 7.38 5.82 2vjaA1 PHE 288 HZ -0.85 -0.05 0.01 -0.04 7.32 6.39 2vjaA1 ARG 289 H -0.39 0.14 -0.18 -0.55 8.46 7.48 2vjaA1 ARG 289 HA -0.35 0.15 0.73 -0.75 4.34 4.11 2vjaA1 ARG 289 HB2 -0.05 -0.05 -0.19 -0.04 1.90 1.57 2vjaA1 ARG 289 HB3 -0.05 0.03 -0.13 -0.04 1.80 1.61 2vjaA1 ARG 289 HG2 -0.01 0.19 -0.48 -0.04 1.67 1.33 2vjaA1 ARG 289 HG3 0.07 -0.02 -0.15 -0.04 1.67 1.53 2vjaA1 ARG 289 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2vjaA1 ARG 289 HD3 0.00 0.03 0.14 -0.04 3.22 3.34 2vjaA1 PHE 290 H -0.12 0.32 0.10 -0.55 8.34 8.08 2vjaA1 PHE 290 HA -0.05 0.11 0.92 -0.75 4.62 4.85 2vjaA1 PHE 290 HB2 0.18 0.14 -0.07 -0.04 3.15 3.36 2vjaA1 PHE 290 HB3 0.06 -0.06 -0.01 -0.04 3.06 3.00 2vjaA1 PHE 290 HD2 0.30 0.14 -0.11 -0.04 7.28 7.57 2vjaA1 PHE 290 HE2 -0.19 -0.02 -0.10 -0.04 7.38 7.03 2vjaA1 PHE 290 HZ -0.58 -0.05 -0.07 -0.04 7.32 6.58 2vjaA1 SER 291 H -0.33 0.08 0.06 -0.55 8.46 7.72 2vjaA1 SER 291 HA -0.34 0.11 0.29 -0.75 4.49 3.80 2vjaA1 SER 291 HB2 -0.51 -0.17 0.10 -0.04 3.95 3.33 2vjaA1 SER 291 HB3 -1.12 0.04 -0.03 -0.04 3.93 2.78 2vjaA1 PHE 292 H -0.05 0.02 -0.10 -0.55 8.34 7.65 2vjaA1 PHE 292 HA 0.02 0.24 0.87 -0.75 4.62 4.99 2vjaA1 PHE 292 HB2 0.12 -0.17 -0.23 -0.04 3.15 2.82 2vjaA1 PHE 292 HB3 0.15 0.02 -0.43 -0.04 3.06 2.77 2vjaA1 PHE 292 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 2vjaA1 PHE 292 HE2 -0.09 0.02 -0.11 -0.04 7.38 7.16 2vjaA1 PHE 292 HZ -0.08 0.11 -0.09 -0.04 7.32 7.22 2vjaA1 VAL 293 H -0.01 0.29 0.06 -0.55 8.24 8.03 2vjaA1 VAL 293 HA -0.72 0.12 0.75 -0.75 4.13 3.52 2vjaA1 VAL 293 HB -0.31 0.11 -0.10 -0.04 2.12 1.78 2vjaA1 VAL 293 HG13 0.27 0.04 -0.33 -0.04 0.97 0.91 2vjaA1 VAL 293 HG23 -0.08 0.05 -0.29 -0.04 0.95 0.59 2vjaA1 PRO 294 HA 0.01 -0.09 0.46 -0.51 4.44 4.31 2vjaA1 PRO 294 HB2 -0.29 0.13 0.12 -0.04 2.28 2.21 2vjaA1 PRO 294 HB3 -0.06 -0.02 0.10 -0.04 2.02 2.00 2vjaA1 PRO 294 HG2 -0.87 0.06 0.08 -0.04 2.03 1.27 2vjaA1 PRO 294 HG3 -0.74 -0.05 0.08 -0.04 2.03 1.28 2vjaA1 PRO 294 HD2 -1.11 0.37 0.19 -0.04 3.68 3.09 2vjaA1 PRO 294 HD3 -2.37 0.07 0.16 -0.04 3.65 1.47 2vjaA1 VAL 295 H 0.06 0.10 0.21 -0.55 8.24 8.07 2vjaA1 VAL 295 HA -0.05 0.34 1.11 -0.75 4.13 4.78 2vjaA1 VAL 295 HB -0.01 -0.06 -0.18 -0.04 2.12 1.83 2vjaA1 VAL 295 HG13 0.01 0.06 -0.12 -0.04 0.97 0.88 2vjaA1 VAL 295 HG23 0.06 -0.03 0.04 -0.04 0.95 0.99 2vjaA1 ILE 296 H -0.08 0.49 0.18 -0.55 8.25 8.29 2vjaA1 ILE 296 HA 0.08 0.08 0.53 -0.75 4.18 4.11 2vjaA1 ILE 296 HB -0.08 -0.09 0.22 -0.04 1.89 1.90 2vjaA1 ILE 296 HG12 -0.18 0.11 -0.06 -0.04 1.49 1.32 2vjaA1 ILE 296 HG13 -0.18 -0.06 -0.03 -0.04 1.21 0.90 2vjaA1 ILE 296 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.73 2vjaA1 ILE 296 HD13 -0.50 0.03 -0.14 -0.04 0.88 0.23 2vjaA1 ASP 297 H 0.19 0.25 0.23 -0.55 8.40 8.52 2vjaA1 ASP 297 HA -0.24 0.15 0.72 -0.75 4.63 4.51 2vjaA1 ASP 297 HB2 0.08 0.05 0.16 -0.04 2.71 2.97 2vjaA1 ASP 297 HB3 0.03 0.06 -0.00 -0.04 2.70 2.74 2vjaA1 GLY 298 H 0.10 0.18 -0.13 -0.55 8.43 8.04 2vjaA1 GLY 298 HA2 0.07 0.36 0.31 -0.51 4.01 4.24 2vjaA1 GLY 298 HA3 0.05 0.03 0.46 -0.51 4.01 4.04 2vjaA1 GLU 299 H 0.12 -0.23 -0.60 -0.55 8.60 7.34 2vjaA1 GLU 299 HA 0.05 0.28 0.84 -0.75 4.29 4.71 2vjaA1 GLU 299 HB2 0.11 0.08 -0.11 -0.04 2.09 2.13 2vjaA1 GLU 299 HB3 0.12 -0.14 0.05 -0.04 1.99 1.97 2vjaA1 GLU 299 HG2 0.06 0.00 -0.26 -0.04 2.34 2.10 2vjaA1 GLU 299 HG3 0.04 0.03 -0.03 -0.04 2.34 2.35 2vjaA1 PHE 300 H 0.17 0.06 0.06 -0.55 8.34 8.08 2vjaA1 PHE 300 HA -0.15 0.11 0.45 -0.75 4.62 4.28 2vjaA1 PHE 300 HB2 -0.14 0.04 0.09 -0.04 3.15 3.10 2vjaA1 PHE 300 HB3 -0.34 -0.06 0.09 -0.04 3.06 2.71 2vjaA1 PHE 300 HD2 -1.19 0.00 -0.18 -0.04 7.28 5.87 2vjaA1 PHE 300 HE2 -0.30 0.05 -0.17 -0.04 7.38 6.93 2vjaA1 PHE 300 HZ -0.26 0.04 -0.15 -0.04 7.32 6.92 2vjaA1 PHE 301 H 0.21 -0.15 -0.21 -0.55 8.34 7.64 2vjaA1 PHE 301 HA 0.07 0.31 0.70 -0.75 4.62 4.94 2vjaA1 PHE 301 HB2 0.07 -0.27 0.12 -0.04 3.15 3.02 2vjaA1 PHE 301 HB3 0.06 0.18 -0.05 -0.04 3.06 3.20 2vjaA1 PHE 301 HD2 0.09 0.04 -0.01 -0.04 7.28 7.35 2vjaA1 PHE 301 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2vjaA1 PHE 301 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 2vjaA1 PRO 302 HA 0.05 0.17 0.20 -0.51 4.44 4.36 2vjaA1 PRO 302 HB2 0.05 -0.05 0.05 -0.04 2.28 2.28 2vjaA1 PRO 302 HB3 0.02 0.02 0.02 -0.04 2.02 2.05 2vjaA1 PRO 302 HG2 0.02 0.11 0.06 -0.04 2.03 2.17 2vjaA1 PRO 302 HG3 -0.00 0.07 0.01 -0.04 2.03 2.07 2vjaA1 PRO 302 HD2 0.12 0.13 0.09 -0.04 3.68 3.98 2vjaA1 PRO 302 HD3 -0.00 0.31 -0.02 -0.04 3.65 3.90 2vjaA1 THR 303 H 0.09 0.21 -0.18 -0.55 8.28 7.86 2vjaA1 THR 303 HA 0.04 0.17 0.72 -0.75 4.39 4.56 2vjaA1 THR 303 HB 0.02 -0.18 0.13 -0.04 4.32 4.25 2vjaA1 THR 303 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 2vjaA1 SER 304 H 0.01 0.11 0.10 -0.55 8.46 8.13 2vjaA1 SER 304 HA -0.04 0.07 0.35 -0.75 4.49 4.11 2vjaA1 SER 304 HB2 -0.03 0.01 0.10 -0.04 3.95 3.99 2vjaA1 SER 304 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 2vjaA1 LEU 305 H -0.10 0.15 0.13 -0.55 8.37 8.00 2vjaA1 LEU 305 HA -0.00 0.18 0.34 -0.75 4.35 4.11 2vjaA1 LEU 305 HB2 -0.09 -0.05 0.05 -0.04 1.64 1.51 2vjaA1 LEU 305 HB3 -0.06 0.05 -0.08 -0.04 1.64 1.51 2vjaA1 LEU 305 HG -0.31 -0.09 0.04 -0.04 1.64 1.24 2vjaA1 LEU 305 HD13 -0.30 -0.00 -0.18 -0.04 0.93 0.40 2vjaA1 LEU 305 HD23 -0.50 0.02 -0.06 -0.04 0.89 0.31 2vjaA1 GLU 306 H -0.01 0.06 -0.15 -0.55 8.60 7.95 2vjaA1 GLU 306 HA 0.10 0.14 0.34 -0.75 4.29 4.11 2vjaA1 GLU 306 HB2 0.03 0.04 0.06 -0.04 2.09 2.19 2vjaA1 GLU 306 HB3 0.02 -0.08 0.04 -0.04 1.99 1.94 2vjaA1 GLU 306 HG2 0.06 0.03 -0.05 -0.04 2.34 2.33 2vjaA1 GLU 306 HG3 0.08 0.00 -0.26 -0.04 2.34 2.12 2vjaA1 SER 307 H 0.03 0.04 -0.24 -0.55 8.46 7.73 2vjaA1 SER 307 HA 0.04 0.06 0.36 -0.75 4.49 4.21 2vjaA1 SER 307 HB2 0.02 0.04 0.03 -0.04 3.95 4.01 2vjaA1 SER 307 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 2vjaA1 MET 308 H 0.06 0.42 -0.40 -0.55 8.47 8.01 2vjaA1 MET 308 HA 0.06 0.00 0.44 -0.75 4.52 4.26 2vjaA1 MET 308 HB2 0.12 0.09 0.08 -0.04 2.15 2.40 2vjaA1 MET 308 HB3 0.18 0.25 0.02 -0.04 2.03 2.43 2vjaA1 MET 308 HG2 0.08 -0.04 -0.02 -0.04 2.63 2.61 2vjaA1 MET 308 HG3 0.08 0.04 -0.19 -0.04 2.56 2.44 2vjaA1 MET 308 HE3 0.13 0.10 0.02 -0.04 2.10 2.31 2vjaA1 LEU 309 H 0.11 0.37 -0.21 -0.55 8.37 8.10 2vjaA1 LEU 309 HA 0.33 0.11 0.37 -0.75 4.35 4.40 2vjaA1 LEU 309 HB2 0.09 0.06 0.14 -0.04 1.64 1.89 2vjaA1 LEU 309 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 2vjaA1 LEU 309 HG 0.09 0.09 -0.05 -0.04 1.64 1.73 2vjaA1 LEU 309 HD13 0.12 -0.05 -0.11 -0.04 0.93 0.85 2vjaA1 LEU 309 HD23 -0.21 0.00 -0.09 -0.04 0.89 0.55 2vjaA1 ASN 310 H 0.09 0.33 -0.19 -0.55 8.53 8.22 2vjaA1 ASN 310 HA 0.16 0.12 0.55 -0.75 4.76 4.84 2vjaA1 ASN 310 HB2 0.06 -0.01 0.11 -0.04 2.88 3.00 2vjaA1 ASN 310 HB3 0.08 -0.03 -0.02 -0.04 2.79 2.79 2vjaA1 ASN 310 HD21 0.08 -0.05 -0.08 -0.04 7.03 6.94 2vjaA1 ASN 310 HD22 0.06 -0.06 -0.10 -0.04 7.74 7.60 2vjaA1 SER 311 H 0.01 0.43 -0.10 -0.55 8.46 8.26 2vjaA1 SER 311 HA -0.03 0.06 0.51 -0.75 4.49 4.27 2vjaA1 SER 311 HB2 -0.08 -0.04 0.09 -0.04 3.95 3.89 2vjaA1 SER 311 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 2vjaA1 GLY 312 H -0.23 0.17 -0.65 -0.55 8.43 7.17 2vjaA1 GLY 312 HA2 -1.35 0.07 0.18 -0.51 4.01 2.40 2vjaA1 GLY 312 HA3 -2.05 0.08 0.48 -0.51 4.01 2.01 2vjaA1 ASN 313 H -0.22 0.21 -0.14 -0.55 8.53 7.83 2vjaA1 ASN 313 HA -0.28 0.10 0.57 -0.75 4.76 4.40 2vjaA1 ASN 313 HB2 -0.10 -0.04 0.02 -0.04 2.88 2.71 2vjaA1 ASN 313 HB3 -0.01 -0.08 0.22 -0.04 2.79 2.87 2vjaA1 ASN 313 HD21 0.00 -0.02 0.00 -0.04 7.03 6.98 2vjaA1 ASN 313 HD22 0.02 -0.11 0.02 -0.04 7.74 7.62 2vjaA1 PHE 314 H -0.45 0.54 0.20 -0.55 8.34 8.07 2vjaA1 PHE 314 HA 0.03 0.14 0.43 -0.75 4.62 4.46 2vjaA1 PHE 314 HB2 0.16 0.08 -0.08 -0.04 3.15 3.27 2vjaA1 PHE 314 HB3 0.08 0.06 -0.06 -0.04 3.06 3.10 2vjaA1 PHE 314 HD2 0.07 0.25 -0.55 -0.04 7.28 7.01 2vjaA1 PHE 314 HE2 -0.39 0.03 -0.07 -0.04 7.38 6.91 2vjaA1 PHE 314 HZ -0.06 0.04 0.01 -0.04 7.32 7.27 2vjaA1 LYS 315 H 0.32 0.74 0.24 -0.55 8.42 9.17 2vjaA1 LYS 315 HA 0.06 -0.02 0.47 -0.75 4.32 4.08 2vjaA1 LYS 315 HB2 0.08 0.03 0.16 -0.04 1.87 2.10 2vjaA1 LYS 315 HB3 0.25 -0.09 0.12 -0.04 1.79 2.03 2vjaA1 LYS 315 HG2 0.04 -0.04 -0.30 -0.04 1.46 1.12 2vjaA1 LYS 315 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.34 2vjaA1 LYS 315 HD2 -0.65 0.08 0.06 -0.04 1.69 1.14 2vjaA1 LYS 315 HD3 -0.28 -0.15 -0.13 -0.04 1.68 1.08 2vjaA1 LYS 315 HE2 -0.88 0.03 -0.19 -0.04 2.99 1.91 2vjaA1 LYS 315 HE3 -0.19 -0.02 -0.06 -0.04 2.99 2.68 2vjaA1 LYS 316 H 0.04 0.15 0.19 -0.55 8.42 8.25 2vjaA1 LYS 316 HA 0.18 0.08 0.84 -0.75 4.32 4.66 2vjaA1 LYS 316 HB2 -0.02 -0.08 0.23 -0.04 1.87 1.97 2vjaA1 LYS 316 HB3 -0.00 0.13 0.04 -0.04 1.79 1.91 2vjaA1 LYS 316 HG2 -0.20 -0.02 -0.16 -0.04 1.46 1.04 2vjaA1 LYS 316 HG3 -0.17 0.15 -0.01 -0.04 1.46 1.38 2vjaA1 LYS 316 HD2 -0.10 -0.11 0.08 -0.04 1.69 1.53 2vjaA1 LYS 316 HD3 -0.05 0.11 0.07 -0.04 1.68 1.77 2vjaA1 LYS 316 HE2 -0.20 -0.12 0.08 -0.04 2.99 2.72 2vjaA1 LYS 316 HE3 -0.51 0.00 0.09 -0.04 2.99 2.53 2vjaA1 THR 317 H 0.39 0.16 0.09 -0.55 8.28 8.37 2vjaA1 THR 317 HA 0.09 0.15 0.63 -0.75 4.39 4.51 2vjaA1 THR 317 HB 0.05 0.12 -0.09 -0.04 4.32 4.36 2vjaA1 THR 317 HG23 0.21 0.02 -0.18 -0.04 1.22 1.23 2vjaA1 GLN 318 H 0.12 0.25 0.22 -0.55 8.47 8.51 2vjaA1 GLN 318 HA 0.23 0.20 0.99 -0.75 4.36 5.04 2vjaA1 GLN 318 HB2 0.01 -0.07 0.15 -0.04 2.15 2.20 2vjaA1 GLN 318 HB3 0.40 0.09 0.08 -0.04 2.02 2.55 2vjaA1 GLN 318 HG2 0.09 0.17 0.15 -0.04 2.40 2.76 2vjaA1 GLN 318 HG3 0.12 0.09 -0.18 -0.04 2.39 2.37 2vjaA1 GLN 318 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2vjaA1 GLN 318 HE22 0.05 0.11 -0.07 -0.04 7.69 7.74 2vjaA1 ILE 319 H 0.21 0.63 0.44 -0.55 8.25 8.98 2vjaA1 ILE 319 HA 0.19 0.39 1.09 -0.75 4.18 5.10 2vjaA1 ILE 319 HB -0.09 -0.09 0.00 -0.04 1.89 1.67 2vjaA1 ILE 319 HG12 0.01 0.07 0.05 -0.04 1.49 1.58 2vjaA1 ILE 319 HG13 -0.05 -0.12 0.01 -0.04 1.21 1.01 2vjaA1 ILE 319 HG23 -0.22 -0.00 -0.20 -0.04 0.93 0.46 2vjaA1 ILE 319 HD13 -0.39 -0.01 -0.08 -0.04 0.88 0.35 2vjaA1 LEU 320 H -0.29 0.47 0.35 -0.55 8.37 8.36 2vjaA1 LEU 320 HA -0.31 0.23 0.99 -0.75 4.35 4.51 2vjaA1 LEU 320 HB2 -1.74 0.08 -0.09 -0.04 1.64 -0.16 2vjaA1 LEU 320 HB3 -1.22 -0.02 0.14 -0.04 1.64 0.50 2vjaA1 LEU 320 HG -0.61 0.07 -0.03 -0.04 1.64 1.03 2vjaA1 LEU 320 HD13 -1.16 0.01 -0.12 -0.04 0.93 -0.39 2vjaA1 LEU 320 HD23 -0.97 -0.03 -0.28 -0.04 0.89 -0.44 2vjaA1 LEU 321 H -0.05 0.66 0.43 -0.55 8.37 8.86 2vjaA1 LEU 321 HA 0.01 0.21 0.98 -0.75 4.35 4.79 2vjaA1 LEU 321 HB2 -0.06 0.04 0.25 -0.04 1.64 1.83 2vjaA1 LEU 321 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.46 2vjaA1 LEU 321 HG -0.09 -0.06 -0.14 -0.04 1.64 1.31 2vjaA1 LEU 321 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.89 2vjaA1 LEU 321 HD23 -0.09 0.05 -0.05 -0.04 0.89 0.76 2vjaA1 GLY 322 H -0.25 0.43 0.47 -0.55 8.43 8.53 2vjaA1 GLY 322 HA2 -0.50 0.15 0.69 -0.51 4.01 3.84 2vjaA1 GLY 322 HA3 -2.54 0.01 0.45 -0.51 4.01 1.42 2vjaA1 VAL 323 H -0.16 0.47 0.35 -0.55 8.24 8.36 2vjaA1 VAL 323 HA 0.08 0.04 0.91 -0.75 4.13 4.41 2vjaA1 VAL 323 HB 0.10 -0.05 0.18 -0.04 2.12 2.30 2vjaA1 VAL 323 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2vjaA1 VAL 323 HG23 0.15 0.03 -0.11 -0.04 0.95 0.99 2vjaA1 ASN 324 H 0.12 0.11 0.20 -0.55 8.53 8.42 2vjaA1 ASN 324 HA 0.06 0.38 1.05 -0.75 4.76 5.49 2vjaA1 ASN 324 HB2 0.15 -0.08 -0.05 -0.04 2.88 2.87 2vjaA1 ASN 324 HB3 0.18 0.10 -0.01 -0.04 2.79 3.01 2vjaA1 ASN 324 HD21 0.02 -0.21 -0.03 -0.04 7.03 6.77 2vjaA1 ASN 324 HD22 0.14 0.26 -0.07 -0.04 7.74 8.03 2vjaA1 LYS 325 H -0.17 0.42 0.28 -0.55 8.42 8.40 2vjaA1 LYS 325 HA -0.07 0.06 0.38 -0.75 4.32 3.94 2vjaA1 LYS 325 HB2 -0.19 0.03 0.13 -0.04 1.87 1.80 2vjaA1 LYS 325 HB3 -0.02 -0.08 0.20 -0.04 1.79 1.84 2vjaA1 LYS 325 HG2 0.13 0.01 -0.21 -0.04 1.46 1.36 2vjaA1 LYS 325 HG3 0.29 0.01 0.04 -0.04 1.46 1.76 2vjaA1 LYS 325 HD2 0.12 0.04 0.03 -0.04 1.69 1.83 2vjaA1 LYS 325 HD3 0.06 -0.07 -0.00 -0.04 1.68 1.62 2vjaA1 LYS 325 HE2 0.12 -0.00 -0.04 -0.04 2.99 3.03 2vjaA1 LYS 325 HE3 0.16 0.01 -0.01 -0.04 2.99 3.11 2vjaA1 ASP 326 H 0.06 0.40 -0.07 -0.55 8.40 8.25 2vjaA1 ASP 326 HA 0.12 0.20 0.98 -0.75 4.63 5.18 2vjaA1 ASP 326 HB2 0.03 0.11 -0.01 -0.04 2.71 2.81 2vjaA1 ASP 326 HB3 0.07 -0.03 0.08 -0.04 2.70 2.78 2vjaA1 GLU 327 H 0.13 0.31 -0.07 -0.55 8.60 8.42 2vjaA1 GLU 327 HA 0.21 -0.03 0.43 -0.75 4.29 4.14 2vjaA1 GLU 327 HB2 0.10 -0.01 0.17 -0.04 2.09 2.31 2vjaA1 GLU 327 HB3 0.14 0.03 0.14 -0.04 1.99 2.27 2vjaA1 GLU 327 HG2 0.14 0.25 0.08 -0.04 2.34 2.77 2vjaA1 GLU 327 HG3 0.12 0.01 0.13 -0.04 2.34 2.56 2vjaA1 GLY 328 H 0.12 0.17 -0.15 -0.55 8.43 8.02 2vjaA1 GLY 328 HA2 0.25 0.12 0.43 -0.51 4.01 4.30 2vjaA1 GLY 328 HA3 0.12 0.16 0.31 -0.51 4.01 4.08 2vjaA1 SER 329 H 0.09 0.25 -0.13 -0.55 8.46 8.12 2vjaA1 SER 329 HA 0.15 0.06 0.29 -0.75 4.49 4.24 2vjaA1 SER 329 HB2 -0.54 -0.03 0.01 -0.04 3.95 3.35 2vjaA1 SER 329 HB3 0.02 0.08 0.12 -0.04 3.93 4.11 2vjaA1 PHE 330 H 0.03 0.14 -0.19 -0.55 8.34 7.77 2vjaA1 PHE 330 HA -0.40 0.06 0.36 -0.75 4.62 3.89 2vjaA1 PHE 330 HB2 -0.40 -0.03 0.12 -0.04 3.15 2.80 2vjaA1 PHE 330 HB3 -0.65 0.02 0.10 -0.04 3.06 2.49 2vjaA1 PHE 330 HD2 -1.23 -0.02 -0.11 -0.04 7.28 5.89 2vjaA1 PHE 330 HE2 -0.35 0.03 -0.05 -0.04 7.38 6.96 2vjaA1 PHE 330 HZ -0.18 0.02 -0.02 -0.04 7.32 7.09 2vjaA1 PHE 331 H 0.18 0.21 -0.14 -0.55 8.34 8.03 2vjaA1 PHE 331 HA -0.09 0.07 0.49 -0.75 4.62 4.34 2vjaA1 PHE 331 HB2 -0.04 0.13 0.04 -0.04 3.15 3.23 2vjaA1 PHE 331 HB3 -0.11 -0.05 0.07 -0.04 3.06 2.92 2vjaA1 PHE 331 HD2 -0.21 0.02 0.08 -0.04 7.28 7.13 2vjaA1 PHE 331 HE2 -0.59 0.01 0.03 -0.04 7.38 6.79 2vjaA1 PHE 331 HZ -0.82 -0.07 0.01 -0.04 7.32 6.40 2vjaA1 LEU 332 H 0.00 0.37 -0.24 -0.55 8.37 7.95 2vjaA1 LEU 332 HA -0.17 0.07 0.44 -0.75 4.35 3.94 2vjaA1 LEU 332 HB2 -0.35 0.06 0.06 -0.04 1.64 1.37 2vjaA1 LEU 332 HB3 -1.74 0.00 -0.09 -0.04 1.64 -0.23 2vjaA1 LEU 332 HG -0.07 0.06 -0.10 -0.04 1.64 1.49 2vjaA1 LEU 332 HD13 -0.07 0.00 -0.35 -0.04 0.93 0.47 2vjaA1 LEU 332 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.63 2vjaA1 LEU 333 H -0.02 0.49 -0.13 -0.55 8.37 8.17 2vjaA1 LEU 333 HA 0.23 -0.02 0.22 -0.75 4.35 4.03 2vjaA1 LEU 333 HB2 0.26 -0.02 0.01 -0.04 1.64 1.84 2vjaA1 LEU 333 HB3 -0.08 0.20 0.10 -0.04 1.64 1.81 2vjaA1 LEU 333 HG -0.09 0.04 -0.33 -0.04 1.64 1.22 2vjaA1 LEU 333 HD13 0.34 -0.00 -0.22 -0.04 0.93 1.00 2vjaA1 LEU 333 HD23 0.12 -0.02 -0.08 -0.04 0.89 0.87 2vjaA1 TYR 334 H 0.09 0.16 -0.44 -0.55 8.29 7.55 2vjaA1 TYR 334 HA -0.06 0.11 0.66 -0.75 4.56 4.52 2vjaA1 TYR 334 HB2 -0.21 0.02 0.10 -0.04 3.06 2.93 2vjaA1 TYR 334 HB3 -0.15 0.00 -0.00 -0.04 2.98 2.78 2vjaA1 TYR 334 HD2 -0.40 0.20 0.04 -0.04 7.15 6.95 2vjaA1 TYR 334 HE2 -0.41 -0.08 -0.03 -0.04 6.85 6.28 2vjaA1 GLY 335 H 0.04 0.31 -0.07 -0.55 8.43 8.17 2vjaA1 GLY 335 HA2 0.00 0.22 1.02 -0.51 4.01 4.74 2vjaA1 GLY 335 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 2vjaA1 ALA 336 H 0.05 0.58 0.09 -0.55 8.40 8.58 2vjaA1 ALA 336 HA 0.08 0.23 0.97 -0.75 4.34 4.87 2vjaA1 ALA 336 HB3 0.11 -0.00 0.02 -0.04 1.41 1.49 2vjaA1 PRO 337 HA 0.05 0.07 0.46 -0.51 4.44 4.50 2vjaA1 PRO 337 HB2 -0.00 -0.06 -0.02 -0.04 2.28 2.15 2vjaA1 PRO 337 HB3 0.02 0.07 0.07 -0.04 2.02 2.13 2vjaA1 PRO 337 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 2vjaA1 PRO 337 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2vjaA1 PRO 337 HD2 0.08 0.11 0.16 -0.04 3.68 3.98 2vjaA1 PRO 337 HD3 0.05 0.22 0.13 -0.04 3.65 4.01 2vjaA1 GLY 338 H -0.04 0.17 0.11 -0.55 8.43 8.14 2vjaA1 GLY 338 HA2 -0.16 -0.05 0.31 -0.51 4.01 3.60 2vjaA1 GLY 338 HA3 -0.30 0.10 0.61 -0.51 4.01 3.91 2vjaA1 PHE 339 H 0.09 0.36 -0.36 -0.55 8.34 7.88 2vjaA1 PHE 339 HA -0.30 0.06 0.67 -0.75 4.62 4.29 2vjaA1 PHE 339 HB2 -0.00 0.29 -0.06 -0.04 3.15 3.33 2vjaA1 PHE 339 HB3 0.04 -0.08 -0.15 -0.04 3.06 2.83 2vjaA1 PHE 339 HD2 -0.66 0.11 -0.24 -0.04 7.28 6.45 2vjaA1 PHE 339 HE2 -0.18 0.00 -0.10 -0.04 7.38 7.06 2vjaA1 PHE 339 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 2vjaA1 SER 340 H 0.05 0.29 0.16 -0.55 8.46 8.41 2vjaA1 SER 340 HA 0.16 0.21 0.67 -0.75 4.49 4.79 2vjaA1 SER 340 HB2 0.03 0.16 -0.13 -0.04 3.95 3.96 2vjaA1 SER 340 HB3 0.01 -0.05 -0.10 -0.04 3.93 3.75 2vjaA1 LYS 341 H 0.14 0.21 0.14 -0.55 8.42 8.36 2vjaA1 LYS 341 HA 0.26 0.13 0.55 -0.75 4.32 4.50 2vjaA1 LYS 341 HB2 -0.25 0.04 0.09 -0.04 1.87 1.70 2vjaA1 LYS 341 HB3 -0.32 0.02 0.07 -0.04 1.79 1.52 2vjaA1 LYS 341 HG2 -0.44 0.03 0.01 -0.04 1.46 1.02 2vjaA1 LYS 341 HG3 -0.12 -0.02 0.12 -0.04 1.46 1.39 2vjaA1 LYS 341 HD2 -2.09 -0.03 -0.01 -0.04 1.69 -0.48 2vjaA1 LYS 341 HD3 -2.00 -0.00 -0.02 -0.04 1.68 -0.38 2vjaA1 LYS 341 HE2 -1.71 -0.03 -0.02 -0.04 2.99 1.19 2vjaA1 LYS 341 HE3 -0.98 0.02 -0.03 -0.04 2.99 1.96 2vjaA1 ASP 342 H 0.05 0.03 -0.17 -0.55 8.40 7.76 2vjaA1 ASP 342 HA 0.01 0.26 0.86 -0.75 4.63 5.01 2vjaA1 ASP 342 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 2vjaA1 ASP 342 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 2vjaA1 SER 343 H 0.17 0.40 -0.34 -0.55 8.46 8.14 2vjaA1 SER 343 HA 0.04 0.16 0.60 -0.75 4.49 4.54 2vjaA1 SER 343 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.92 2vjaA1 SER 343 HB3 -0.00 0.13 -0.22 -0.04 3.93 3.80 2vjaA1 GLU 344 H -0.00 0.17 0.13 -0.55 8.60 8.35 2vjaA1 GLU 344 HA 0.14 0.04 0.38 -0.75 4.29 4.10 2vjaA1 GLU 344 HB2 -0.05 -0.05 -0.01 -0.04 2.09 1.94 2vjaA1 GLU 344 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2vjaA1 GLU 344 HG2 0.07 0.02 0.04 -0.04 2.34 2.42 2vjaA1 GLU 344 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 2vjaA1 SER 345 H -0.19 -0.06 -0.42 -0.55 8.46 7.24 2vjaA1 SER 345 HA -0.37 0.12 0.27 -0.75 4.49 3.76 2vjaA1 SER 345 HB2 -1.45 0.16 -0.05 -0.04 3.95 2.57 2vjaA1 SER 345 HB3 -0.95 0.03 0.07 -0.04 3.93 3.04 2vjaA1 LYS 346 H -0.20 -0.01 -0.05 -0.55 8.42 7.60 2vjaA1 LYS 346 HA -0.17 0.12 0.31 -0.75 4.32 3.82 2vjaA1 LYS 346 HB2 -0.12 0.01 0.07 -0.04 1.87 1.79 2vjaA1 LYS 346 HB3 -0.10 -0.09 -0.06 -0.04 1.79 1.49 2vjaA1 LYS 346 HG2 -0.07 -0.05 -0.11 -0.04 1.46 1.19 2vjaA1 LYS 346 HG3 -0.10 -0.04 -0.11 -0.04 1.46 1.17 2vjaA1 LYS 346 HD2 -0.06 0.02 0.01 -0.04 1.69 1.61 2vjaA1 LYS 346 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.56 2vjaA1 LYS 346 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2vjaA1 LYS 346 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 2vjaA1 ILE 347 H -0.18 0.42 0.24 -0.55 8.25 8.18 2vjaA1 ILE 347 HA -0.26 0.12 0.79 -0.75 4.18 4.07 2vjaA1 ILE 347 HB -0.07 -0.10 -0.06 -0.04 1.89 1.63 2vjaA1 ILE 347 HG12 -0.46 0.09 -0.03 -0.04 1.49 1.05 2vjaA1 ILE 347 HG13 -0.44 0.02 -0.13 -0.04 1.21 0.63 2vjaA1 ILE 347 HG23 -0.06 0.09 -0.25 -0.04 0.93 0.67 2vjaA1 ILE 347 HD13 -1.24 0.04 -0.37 -0.04 0.88 -0.73 2vjaA1 SER 348 H -0.11 0.14 0.11 -0.55 8.46 8.06 2vjaA1 SER 348 HA -0.06 0.12 0.34 -0.75 4.49 4.14 2vjaA1 SER 348 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.03 2vjaA1 SER 348 HB3 -0.06 0.12 0.13 -0.04 3.93 4.08 2vjaA1 ARG 349 H -0.02 0.14 0.16 -0.55 8.46 8.19 2vjaA1 ARG 349 HA -0.01 0.22 0.46 -0.75 4.34 4.25 2vjaA1 ARG 349 HB2 -0.03 0.04 0.10 -0.04 1.90 1.98 2vjaA1 ARG 349 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 2vjaA1 ARG 349 HG2 0.05 0.01 -0.05 -0.04 1.67 1.64 2vjaA1 ARG 349 HG3 0.06 -0.01 -0.09 -0.04 1.67 1.59 2vjaA1 ARG 349 HD2 -0.16 0.03 0.06 -0.04 3.22 3.11 2vjaA1 ARG 349 HD3 -0.15 0.04 -0.07 -0.04 3.22 3.00 2vjaA1 GLU 350 H 0.02 0.06 -0.03 -0.55 8.60 8.10 2vjaA1 GLU 350 HA 0.05 0.13 0.41 -0.75 4.29 4.13 2vjaA1 GLU 350 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 2vjaA1 GLU 350 HB3 0.01 -0.06 0.07 -0.04 1.99 1.96 2vjaA1 GLU 350 HG2 0.01 0.03 -0.29 -0.04 2.34 2.05 2vjaA1 GLU 350 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 2vjaA1 ASP 351 H 0.01 0.01 -0.34 -0.55 8.40 7.53 2vjaA1 ASP 351 HA 0.01 0.08 0.35 -0.75 4.63 4.32 2vjaA1 ASP 351 HB2 -0.05 -0.08 -0.05 -0.04 2.71 2.50 2vjaA1 ASP 351 HB3 -0.06 0.28 -0.10 -0.04 2.70 2.78 2vjaA1 PHE 352 H 0.16 0.25 -0.53 -0.55 8.34 7.66 2vjaA1 PHE 352 HA 0.01 0.06 0.38 -0.75 4.62 4.31 2vjaA1 PHE 352 HB2 -0.05 0.09 0.07 -0.04 3.15 3.22 2vjaA1 PHE 352 HB3 -0.03 0.12 0.16 -0.04 3.06 3.27 2vjaA1 PHE 352 HD2 -0.01 0.05 -0.05 -0.04 7.28 7.22 2vjaA1 PHE 352 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.26 2vjaA1 PHE 352 HZ 0.04 0.06 -0.12 -0.04 7.32 7.26 2vjaA1 MET 353 H 0.19 0.45 -0.13 -0.55 8.47 8.43 2vjaA1 MET 353 HA 0.05 0.00 0.33 -0.75 4.52 4.16 2vjaA1 MET 353 HB2 0.11 0.08 0.21 -0.04 2.15 2.50 2vjaA1 MET 353 HB3 0.05 0.02 -0.01 -0.04 2.03 2.06 2vjaA1 MET 353 HG2 0.10 -0.04 -0.00 -0.04 2.63 2.65 2vjaA1 MET 353 HG3 0.08 -0.00 -0.01 -0.04 2.56 2.59 2vjaA1 MET 353 HE3 0.18 -0.00 -0.05 -0.04 2.10 2.19 2vjaA1 SER 354 H 0.02 0.44 -0.17 -0.55 8.46 8.20 2vjaA1 SER 354 HA -0.01 0.02 0.37 -0.75 4.49 4.11 2vjaA1 SER 354 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 2vjaA1 SER 354 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 2vjaA1 GLY 355 H -0.05 0.56 -0.29 -0.55 8.43 8.11 2vjaA1 GLY 355 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.85 2vjaA1 GLY 355 HA3 -0.07 0.05 0.33 -0.51 4.01 3.81 2vjaA1 VAL 356 H -0.29 0.54 -0.04 -0.55 8.24 7.89 2vjaA1 VAL 356 HA -0.13 -0.02 0.31 -0.75 4.13 3.53 2vjaA1 VAL 356 HB -0.08 -0.05 -0.01 -0.04 2.12 1.94 2vjaA1 VAL 356 HG13 -0.51 0.06 -0.02 -0.04 0.97 0.45 2vjaA1 VAL 356 HG23 -0.07 0.09 -0.06 -0.04 0.95 0.88 2vjaA1 LYS 357 H -0.07 0.42 -0.30 -0.55 8.42 7.92 2vjaA1 LYS 357 HA -0.07 0.03 0.30 -0.75 4.32 3.83 2vjaA1 LYS 357 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.80 2vjaA1 LYS 357 HB3 -0.03 0.18 0.14 -0.04 1.79 2.03 2vjaA1 LYS 357 HG2 -0.03 -0.08 -0.03 -0.04 1.46 1.29 2vjaA1 LYS 357 HG3 -0.04 0.07 -0.22 -0.04 1.46 1.23 2vjaA1 LYS 357 HD2 -0.10 0.09 0.02 -0.04 1.69 1.66 2vjaA1 LYS 357 HD3 -0.05 -0.09 -0.01 -0.04 1.68 1.48 2vjaA1 LYS 357 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.82 2vjaA1 LYS 357 HE3 -0.08 0.04 0.00 -0.04 2.99 2.91 2vjaA1 LEU 358 H -0.03 0.46 -0.20 -0.55 8.37 8.06 2vjaA1 LEU 358 HA 0.00 0.13 0.41 -0.75 4.35 4.14 2vjaA1 LEU 358 HB2 -0.00 0.14 0.15 -0.04 1.64 1.89 2vjaA1 LEU 358 HB3 0.01 -0.10 -0.13 -0.04 1.64 1.38 2vjaA1 LEU 358 HG 0.02 -0.02 -0.13 -0.04 1.64 1.46 2vjaA1 LEU 358 HD13 0.01 0.02 -0.12 -0.04 0.93 0.81 2vjaA1 LEU 358 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2vjaA1 SER 359 H -0.03 0.32 -0.35 -0.55 8.46 7.85 2vjaA1 SER 359 HA 0.02 0.06 0.59 -0.75 4.49 4.41 2vjaA1 SER 359 HB2 -0.03 0.05 0.05 -0.04 3.95 3.98 2vjaA1 SER 359 HB3 -0.02 -0.11 -0.04 -0.04 3.93 3.73 2vjaA1 VAL 360 H -0.05 0.51 -0.20 -0.55 8.24 7.95 2vjaA1 VAL 360 HA -0.08 0.15 0.83 -0.75 4.13 4.27 2vjaA1 VAL 360 HB -0.13 0.01 0.14 -0.04 2.12 2.10 2vjaA1 VAL 360 HG13 -0.42 -0.06 0.02 -0.04 0.97 0.47 2vjaA1 VAL 360 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 2vjaA1 PRO 361 HA -0.20 0.17 0.44 -0.51 4.44 4.34 2vjaA1 PRO 361 HB2 0.01 -0.06 -0.08 -0.04 2.28 2.12 2vjaA1 PRO 361 HB3 0.05 0.21 0.09 -0.04 2.02 2.32 2vjaA1 PRO 361 HG2 0.33 -0.09 -0.03 -0.04 2.03 2.21 2vjaA1 PRO 361 HG3 0.18 0.04 -0.06 -0.04 2.03 2.16 2vjaA1 PRO 361 HD2 0.19 0.14 -0.12 -0.04 3.68 3.86 2vjaA1 PRO 361 HD3 0.06 0.29 -0.39 -0.04 3.65 3.57 2vjaA1 HIS 362 H 0.01 0.06 -0.34 -0.55 8.41 7.60 2vjaA1 HIS 362 HA -0.30 0.14 0.55 -0.75 4.63 4.27 2vjaA1 HIS 362 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 2vjaA1 HIS 362 HB3 0.08 0.01 0.03 -0.04 3.20 3.27 2vjaA1 HIS 362 HD2 0.01 -0.04 -0.11 -0.04 6.97 6.79 2vjaA1 HIS 362 HE1 0.23 0.10 0.05 -0.04 7.75 8.08 2vjaA1 ALA 363 H -0.46 0.41 -0.23 -0.55 8.40 7.56 2vjaA1 ALA 363 HA -0.16 -0.01 0.51 -0.75 4.34 3.93 2vjaA1 ALA 363 HB3 -0.21 -0.01 0.04 -0.04 1.41 1.18 2vjaA1 ASN 364 H -0.08 0.01 0.18 -0.55 8.53 8.09 2vjaA1 ASN 364 HA -0.07 0.27 0.60 -0.75 4.76 4.80 2vjaA1 ASN 364 HB2 -0.04 -0.15 0.26 -0.04 2.88 2.90 2vjaA1 ASN 364 HB3 -0.04 0.20 0.17 -0.04 2.79 3.07 2vjaA1 ASN 364 HD21 -0.05 -0.04 0.07 -0.04 7.03 6.98 2vjaA1 ASN 364 HD22 -0.04 0.32 0.11 -0.04 7.74 8.09 2vjaA1 ASP 365 H -0.03 0.21 0.17 -0.55 8.40 8.20 2vjaA1 ASP 365 HA -0.02 0.17 0.45 -0.75 4.63 4.47 2vjaA1 ASP 365 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 2vjaA1 ASP 365 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2vjaA1 LEU 366 H -0.02 0.13 -0.08 -0.55 8.37 7.86 2vjaA1 LEU 366 HA 0.01 0.10 0.44 -0.75 4.35 4.15 2vjaA1 LEU 366 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2vjaA1 LEU 366 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 2vjaA1 LEU 366 HG 0.01 -0.02 -0.17 -0.04 1.64 1.42 2vjaA1 LEU 366 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 2vjaA1 LEU 366 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.81 2vjaA1 GLY 367 H -0.04 0.06 -0.30 -0.55 8.43 7.60 2vjaA1 GLY 367 HA2 -0.04 0.07 0.34 -0.51 4.01 3.87 2vjaA1 GLY 367 HA3 -0.07 0.08 0.23 -0.51 4.01 3.74 2vjaA1 LEU 368 H -0.03 0.44 -0.32 -0.55 8.37 7.91 2vjaA1 LEU 368 HA 0.00 0.06 0.36 -0.75 4.35 4.01 2vjaA1 LEU 368 HB2 -0.00 0.06 0.09 -0.04 1.64 1.75 2vjaA1 LEU 368 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.49 2vjaA1 LEU 368 HG -0.07 0.26 -0.10 -0.04 1.64 1.69 2vjaA1 LEU 368 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2vjaA1 LEU 368 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 2vjaA1 ASP 369 H 0.04 0.53 -0.19 -0.55 8.40 8.23 2vjaA1 ASP 369 HA 0.10 -0.01 0.39 -0.75 4.63 4.36 2vjaA1 ASP 369 HB2 0.06 0.14 0.15 -0.04 2.71 3.01 2vjaA1 ASP 369 HB3 0.08 -0.06 0.02 -0.04 2.70 2.69 2vjaA1 ALA 370 H 0.09 0.49 -0.33 -0.55 8.40 8.10 2vjaA1 ALA 370 HA 0.16 -0.01 0.40 -0.75 4.34 4.13 2vjaA1 ALA 370 HB3 0.29 0.05 0.08 -0.04 1.41 1.78 2vjaA1 VAL 371 H 0.12 0.59 -0.07 -0.55 8.24 8.33 2vjaA1 VAL 371 HA -0.07 0.00 0.38 -0.75 4.13 3.69 2vjaA1 VAL 371 HB 0.07 0.09 0.10 -0.04 2.12 2.34 2vjaA1 VAL 371 HG13 0.16 -0.02 -0.12 -0.04 0.97 0.95 2vjaA1 VAL 371 HG23 -0.02 0.05 -0.00 -0.04 0.95 0.93 2vjaA1 THR 372 H 0.12 0.65 -0.20 -0.55 8.28 8.30 2vjaA1 THR 372 HA 0.31 0.00 0.32 -0.75 4.39 4.27 2vjaA1 THR 372 HB 0.20 0.08 0.15 -0.04 4.32 4.71 2vjaA1 THR 372 HG23 0.34 -0.03 -0.15 -0.04 1.22 1.34 2vjaA1 LEU 373 H 0.14 0.75 -0.03 -0.55 8.37 8.69 2vjaA1 LEU 373 HA 0.27 -0.02 0.41 -0.75 4.35 4.26 2vjaA1 LEU 373 HB2 0.17 -0.02 0.11 -0.04 1.64 1.86 2vjaA1 LEU 373 HB3 0.08 0.10 0.13 -0.04 1.64 1.90 2vjaA1 LEU 373 HG 0.04 0.02 -0.23 -0.04 1.64 1.43 2vjaA1 LEU 373 HD13 0.28 -0.01 0.08 -0.04 0.93 1.24 2vjaA1 LEU 373 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2vjaA1 GLN 374 H -0.09 0.52 -0.29 -0.55 8.47 8.07 2vjaA1 GLN 374 HA -0.28 -0.02 0.39 -0.75 4.36 3.70 2vjaA1 GLN 374 HB2 -0.82 0.08 0.12 -0.04 2.15 1.49 2vjaA1 GLN 374 HB3 -0.55 0.12 0.09 -0.04 2.02 1.64 2vjaA1 GLN 374 HG2 -1.51 -0.05 -0.00 -0.04 2.40 0.80 2vjaA1 GLN 374 HG3 -0.88 -0.03 -0.03 -0.04 2.39 1.41 2vjaA1 GLN 374 HE21 -0.24 -0.04 -0.01 -0.04 6.97 6.65 2vjaA1 GLN 374 HE22 -0.40 0.08 0.02 -0.04 7.69 7.35 2vjaA1 TYR 375 H 0.13 0.39 -0.44 -0.55 8.29 7.82 2vjaA1 TYR 375 HA -0.03 0.14 0.92 -0.75 4.56 4.83 2vjaA1 TYR 375 HB2 0.18 0.15 0.05 -0.04 3.06 3.40 2vjaA1 TYR 375 HB3 0.18 -0.13 0.16 -0.04 2.98 3.15 2vjaA1 TYR 375 HD2 0.01 0.14 0.03 -0.04 7.15 7.29 2vjaA1 TYR 375 HE2 0.08 -0.05 -0.06 -0.04 6.85 6.78 2vjaA1 THR 376 H -0.09 0.41 -0.16 -0.55 8.28 7.89 2vjaA1 THR 376 HA -0.38 0.14 1.05 -0.75 4.39 4.45 2vjaA1 THR 376 HB -0.47 0.03 0.07 -0.04 4.32 3.92 2vjaA1 THR 376 HG23 -1.61 -0.06 -0.30 -0.04 1.22 -0.78 2vjaA1 ASP 377 H -0.34 0.20 0.03 -0.55 8.40 7.75 2vjaA1 ASP 377 HA -0.14 0.16 0.66 -0.75 4.63 4.55 2vjaA1 ASP 377 HB2 -0.10 0.10 0.03 -0.04 2.71 2.70 2vjaA1 ASP 377 HB3 -0.17 0.03 0.12 -0.04 2.70 2.64 2vjaA1 TRP 378 H 0.03 0.34 0.12 -0.55 7.97 7.92 2vjaA1 TRP 378 HA -0.05 0.05 0.49 -0.75 4.62 4.36 2vjaA1 TRP 378 HB2 -0.03 0.05 0.11 -0.04 3.23 3.31 2vjaA1 TRP 378 HB3 -0.03 0.01 0.15 -0.04 3.23 3.31 2vjaA1 TRP 378 HD1 -0.04 0.08 0.06 -0.04 7.22 7.28 2vjaA1 TRP 378 HE1 -0.02 0.04 -0.01 -0.04 10.20 10.16 2vjaA1 TRP 378 HE3 -0.04 -0.06 0.05 -0.04 7.59 7.50 2vjaA1 TRP 378 HZ2 -0.00 0.03 -0.07 -0.04 7.44 7.36 2vjaA1 TRP 378 HZ3 -0.03 -0.04 -0.03 -0.04 7.13 6.99 2vjaA1 TRP 378 HH2 -0.02 -0.00 -0.04 -0.04 7.19 7.09 2vjaA1 MET 379 H 0.03 0.09 -0.51 -0.55 8.47 7.53 2vjaA1 MET 379 HA 0.08 0.19 0.69 -0.75 4.52 4.73 2vjaA1 MET 379 HB2 0.01 -0.01 -0.03 -0.04 2.15 2.08 2vjaA1 MET 379 HB3 0.02 0.03 0.11 -0.04 2.03 2.14 2vjaA1 MET 379 HG2 0.04 0.05 -0.01 -0.04 2.63 2.67 2vjaA1 MET 379 HG3 0.05 -0.05 -0.07 -0.04 2.56 2.45 2vjaA1 MET 379 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2vjaA1 ASP 380 H -0.04 0.33 -0.28 -0.55 8.40 7.86 2vjaA1 ASP 380 HA -0.02 0.07 0.43 -0.75 4.63 4.36 2vjaA1 ASP 380 HB2 -0.02 0.20 -0.26 -0.04 2.71 2.59 2vjaA1 ASP 380 HB3 -0.06 -0.01 -0.05 -0.04 2.70 2.54 2vjaA1 ASP 381 H -0.06 0.18 0.02 -0.55 8.40 7.99 2vjaA1 ASP 381 HA -0.40 0.13 0.38 -0.75 4.63 3.98 2vjaA1 ASP 381 HB2 -0.52 0.02 0.02 -0.04 2.71 2.19 2vjaA1 ASP 381 HB3 -0.79 0.04 0.03 -0.04 2.70 1.94 2vjaA1 ASN 382 H -0.07 0.08 -0.37 -0.55 8.53 7.63 2vjaA1 ASN 382 HA -0.09 0.19 0.71 -0.75 4.76 4.81 2vjaA1 ASN 382 HB2 -0.03 0.02 0.02 -0.04 2.88 2.85 2vjaA1 ASN 382 HB3 -0.03 -0.01 0.16 -0.04 2.79 2.86 2vjaA1 ASN 382 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 2vjaA1 ASN 382 HD22 0.02 0.02 -0.03 -0.04 7.74 7.70 2vjaA1 ASN 383 H -0.12 0.42 -0.42 -0.55 8.53 7.86 2vjaA1 ASN 383 HA -0.06 0.06 0.66 -0.75 4.76 4.67 2vjaA1 ASN 383 HB2 -0.06 0.09 0.12 -0.04 2.88 2.99 2vjaA1 ASN 383 HB3 -0.10 0.09 0.21 -0.04 2.79 2.95 2vjaA1 ASN 383 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2vjaA1 ASN 383 HD22 -0.04 0.10 0.04 -0.04 7.74 7.81 2vjaA1 GLY 384 H -0.06 0.21 0.17 -0.55 8.43 8.21 2vjaA1 GLY 384 HA2 -0.09 0.40 0.33 -0.51 4.01 4.14 2vjaA1 GLY 384 HA3 -0.08 0.03 0.24 -0.51 4.01 3.68 2vjaA1 ILE 385 H -0.05 0.11 -0.06 -0.55 8.25 7.71 2vjaA1 ILE 385 HA -0.03 0.17 0.54 -0.75 4.18 4.11 2vjaA1 ILE 385 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 2vjaA1 ILE 385 HG12 -0.00 0.08 0.01 -0.04 1.49 1.53 2vjaA1 ILE 385 HG13 -0.02 -0.08 0.03 -0.04 1.21 1.09 2vjaA1 ILE 385 HG23 0.04 0.03 -0.11 -0.04 0.93 0.84 2vjaA1 ILE 385 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2vjaA1 LYS 386 H -0.04 0.08 -0.23 -0.55 8.42 7.67 2vjaA1 LYS 386 HA 0.01 0.07 0.46 -0.75 4.32 4.11 2vjaA1 LYS 386 HB2 -0.09 0.09 0.12 -0.04 1.87 1.95 2vjaA1 LYS 386 HB3 -0.10 0.05 0.03 -0.04 1.79 1.73 2vjaA1 LYS 386 HG2 -0.02 0.03 0.04 -0.04 1.46 1.46 2vjaA1 LYS 386 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.32 2vjaA1 LYS 386 HD2 -0.07 0.03 0.06 -0.04 1.69 1.67 2vjaA1 LYS 386 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 2vjaA1 LYS 386 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 2vjaA1 LYS 386 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2vjaA1 ASN 387 H -0.07 0.30 -0.26 -0.55 8.53 7.95 2vjaA1 ASN 387 HA -0.13 0.11 0.59 -0.75 4.76 4.58 2vjaA1 ASN 387 HB2 -0.07 0.12 0.20 -0.04 2.88 3.09 2vjaA1 ASN 387 HB3 0.09 -0.05 0.02 -0.04 2.79 2.80 2vjaA1 ASN 387 HD21 -0.21 0.16 -0.01 -0.04 7.03 6.93 2vjaA1 ASN 387 HD22 -0.12 0.25 -0.17 -0.04 7.74 7.66 2vjaA1 ARG 388 H 0.00 0.31 -0.14 -0.55 8.46 8.07 2vjaA1 ARG 388 HA 0.11 0.07 0.47 -0.75 4.34 4.24 2vjaA1 ARG 388 HB2 -0.15 0.07 0.30 -0.04 1.90 2.08 2vjaA1 ARG 388 HB3 0.02 0.01 0.29 -0.04 1.80 2.08 2vjaA1 ARG 388 HG2 0.24 -0.10 -0.22 -0.04 1.67 1.55 2vjaA1 ARG 388 HG3 -0.13 0.02 0.05 -0.04 1.67 1.57 2vjaA1 ARG 388 HD2 -0.22 -0.05 0.03 -0.04 3.22 2.93 2vjaA1 ARG 388 HD3 -0.23 0.17 0.04 -0.04 3.22 3.15 2vjaA1 ASP 389 H 0.11 0.58 0.03 -0.55 8.40 8.57 2vjaA1 ASP 389 HA 0.21 0.04 0.42 -0.75 4.63 4.54 2vjaA1 ASP 389 HB2 0.10 0.05 0.13 -0.04 2.71 2.95 2vjaA1 ASP 389 HB3 0.14 -0.04 0.03 -0.04 2.70 2.79 2vjaA1 GLY 390 H 0.16 0.38 -0.44 -0.55 8.43 7.99 2vjaA1 GLY 390 HA2 0.27 0.01 0.49 -0.51 4.01 4.27 2vjaA1 GLY 390 HA3 0.29 0.22 0.38 -0.51 4.01 4.39 2vjaA1 LEU 391 H 0.30 0.57 -0.13 -0.55 8.37 8.56 2vjaA1 LEU 391 HA -0.03 0.01 0.38 -0.75 4.35 3.96 2vjaA1 LEU 391 HB2 0.26 0.30 0.24 -0.04 1.64 2.39 2vjaA1 LEU 391 HB3 0.28 0.03 0.00 -0.04 1.64 1.91 2vjaA1 LEU 391 HG 0.03 -0.04 -0.04 -0.04 1.64 1.56 2vjaA1 LEU 391 HD13 -0.46 -0.03 -0.00 -0.04 0.93 0.39 2vjaA1 LEU 391 HD23 0.25 0.00 -0.01 -0.04 0.89 1.08 2vjaA1 ASP 392 H 0.20 0.45 -0.39 -0.55 8.40 8.11 2vjaA1 ASP 392 HA 0.12 -0.05 0.30 -0.75 4.63 4.24 2vjaA1 ASP 392 HB2 0.28 0.15 0.06 -0.04 2.71 3.16 2vjaA1 ASP 392 HB3 0.20 0.19 0.15 -0.04 2.70 3.20 2vjaA1 ASP 393 H 0.15 0.56 -0.17 -0.55 8.40 8.39 2vjaA1 ASP 393 HA 0.14 -0.04 0.58 -0.75 4.63 4.55 2vjaA1 ASP 393 HB2 0.31 0.19 0.21 -0.04 2.71 3.38 2vjaA1 ASP 393 HB3 0.39 -0.08 0.06 -0.04 2.70 3.03 2vjaA1 ILE 394 H -0.13 0.66 -0.06 -0.55 8.25 8.17 2vjaA1 ILE 394 HA -0.25 0.00 0.36 -0.75 4.18 3.53 2vjaA1 ILE 394 HB -0.15 0.08 0.17 -0.04 1.89 1.96 2vjaA1 ILE 394 HG12 -0.90 -0.03 -0.00 -0.04 1.49 0.52 2vjaA1 ILE 394 HG13 -0.80 0.17 0.05 -0.04 1.21 0.59 2vjaA1 ILE 394 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.77 2vjaA1 ILE 394 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.58 2vjaA1 VAL 395 H -0.05 0.57 -0.09 -0.55 8.24 8.12 2vjaA1 VAL 395 HA -0.10 0.13 0.33 -0.75 4.13 3.74 2vjaA1 VAL 395 HB 0.05 -0.07 0.09 -0.04 2.12 2.14 2vjaA1 VAL 395 HG13 0.12 0.00 -0.09 -0.04 0.97 0.96 2vjaA1 VAL 395 HG23 -0.00 0.09 0.00 -0.04 0.95 1.00 2vjaA1 GLY 396 H -0.00 0.40 -0.26 -0.55 8.43 8.02 2vjaA1 GLY 396 HA2 -0.05 0.02 0.43 -0.51 4.01 3.90 2vjaA1 GLY 396 HA3 0.04 -0.04 0.36 -0.51 4.01 3.85 2vjaA1 ASP 397 H -0.06 0.97 0.07 -0.55 8.40 8.83 2vjaA1 ASP 397 HA -0.03 -0.13 0.52 -0.75 4.63 4.24 2vjaA1 ASP 397 HB2 0.05 0.17 0.15 -0.04 2.71 3.04 2vjaA1 ASP 397 HB3 0.12 -0.06 -0.02 -0.04 2.70 2.70 2vjaA1 HIS 398 H -0.61 0.65 -0.06 -0.55 8.41 7.85 2vjaA1 HIS 398 HA -1.04 0.03 0.45 -0.75 4.63 3.32 2vjaA1 HIS 398 HB2 -2.92 -0.07 0.08 -0.04 3.26 0.31 2vjaA1 HIS 398 HB3 -0.84 0.14 0.13 -0.04 3.20 2.58 2vjaA1 HIS 398 HD2 -0.20 0.16 0.01 -0.04 6.97 6.90 2vjaA1 HIS 398 HE1 0.16 -0.02 0.02 -0.04 7.75 7.87 2vjaA1 ASN 399 H -0.45 0.38 -0.10 -0.55 8.53 7.82 2vjaA1 ASN 399 HA -0.55 0.16 0.79 -0.75 4.76 4.41 2vjaA1 ASN 399 HB2 -0.97 0.11 0.18 -0.04 2.88 2.15 2vjaA1 ASN 399 HB3 -1.61 -0.11 0.11 -0.04 2.79 1.13 2vjaA1 ASN 399 HD21 -0.13 0.12 0.09 -0.04 7.03 7.07 2vjaA1 ASN 399 HD22 -0.35 0.21 0.21 -0.04 7.74 7.78 2vjaA1 VAL 400 H -0.23 0.37 -0.09 -0.55 8.24 7.74 2vjaA1 VAL 400 HA 0.01 0.22 1.10 -0.75 4.13 4.70 2vjaA1 VAL 400 HB 0.01 -0.02 0.23 -0.04 2.12 2.31 2vjaA1 VAL 400 HG13 0.13 -0.03 -0.17 -0.04 0.97 0.86 2vjaA1 VAL 400 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.78 2vjaA1 ILE 401 H -0.01 0.41 0.22 -0.55 8.25 8.32 2vjaA1 ILE 401 HA 0.03 -0.00 0.36 -0.75 4.18 3.81 2vjaA1 ILE 401 HB 0.05 0.01 0.15 -0.04 1.89 2.05 2vjaA1 ILE 401 HG12 0.11 -0.05 0.03 -0.04 1.49 1.54 2vjaA1 ILE 401 HG13 0.08 -0.02 0.08 -0.04 1.21 1.31 2vjaA1 ILE 401 HG23 0.08 0.00 -0.19 -0.04 0.93 0.78 2vjaA1 ILE 401 HD13 0.20 0.03 -0.02 -0.04 0.88 1.04 2vjaA1 CYS 402 H -0.04 0.55 0.11 -0.55 8.50 8.57 2vjaA1 CYS 402 HA 0.09 0.00 0.47 -0.75 4.58 4.39 2vjaA1 CYS 402 HB2 -0.01 0.32 0.08 -0.04 2.97 3.32 2vjaA1 CYS 402 HB3 0.18 -0.03 -0.01 -0.04 2.97 3.07 2vjaA1 PRO 403 HA 0.00 0.10 0.37 -0.51 4.44 4.40 2vjaA1 PRO 403 HB2 -0.14 -0.01 -0.15 -0.04 2.28 1.94 2vjaA1 PRO 403 HB3 -0.17 0.06 -0.21 -0.04 2.02 1.65 2vjaA1 PRO 403 HG2 -0.29 0.10 -0.17 -0.04 2.03 1.63 2vjaA1 PRO 403 HG3 -0.20 0.10 -0.02 -0.04 2.03 1.86 2vjaA1 PRO 403 HD2 -0.12 -0.06 -0.71 -0.04 3.68 2.75 2vjaA1 PRO 403 HD3 -0.16 0.28 -0.08 -0.04 3.65 3.65 2vjaA1 LEU 404 H -0.01 0.54 -0.38 -0.55 8.37 7.98 2vjaA1 LEU 404 HA 0.03 -0.00 0.39 -0.75 4.35 4.01 2vjaA1 LEU 404 HB2 -0.01 -0.05 -0.06 -0.04 1.64 1.48 2vjaA1 LEU 404 HB3 0.00 0.14 0.07 -0.04 1.64 1.81 2vjaA1 LEU 404 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 2vjaA1 LEU 404 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 2vjaA1 LEU 404 HD23 -0.05 -0.00 -0.37 -0.04 0.89 0.43 2vjaA1 MET 405 H 0.05 0.50 -0.13 -0.55 8.47 8.35 2vjaA1 MET 405 HA -0.01 0.01 0.40 -0.75 4.52 4.16 2vjaA1 MET 405 HB2 0.09 0.07 0.09 -0.04 2.15 2.36 2vjaA1 MET 405 HB3 0.08 -0.02 -0.03 -0.04 2.03 2.01 2vjaA1 MET 405 HG2 0.03 0.23 -0.02 -0.04 2.63 2.83 2vjaA1 MET 405 HG3 0.05 0.08 -0.10 -0.04 2.56 2.54 2vjaA1 MET 405 HE3 0.10 0.02 -0.05 -0.04 2.10 2.12 2vjaA1 HIS 406 H 0.17 0.52 -0.27 -0.55 8.41 8.29 2vjaA1 HIS 406 HA 0.06 0.03 0.39 -0.75 4.63 4.35 2vjaA1 HIS 406 HB2 0.06 0.03 0.08 -0.04 3.26 3.39 2vjaA1 HIS 406 HB3 0.04 0.13 0.10 -0.04 3.20 3.43 2vjaA1 HIS 406 HD2 0.04 -0.02 -0.16 -0.04 6.97 6.78 2vjaA1 HIS 406 HE1 0.04 0.00 -0.03 -0.04 7.75 7.73 2vjaA1 PHE 407 H 0.21 0.39 -0.32 -0.55 8.34 8.07 2vjaA1 PHE 407 HA -0.10 0.05 0.39 -0.75 4.62 4.20 2vjaA1 PHE 407 HB2 -0.05 -0.05 0.07 -0.04 3.15 3.07 2vjaA1 PHE 407 HB3 -0.08 0.12 0.16 -0.04 3.06 3.21 2vjaA1 PHE 407 HD2 -0.12 -0.01 -0.09 -0.04 7.28 7.02 2vjaA1 PHE 407 HE2 -0.25 0.04 -0.08 -0.04 7.38 7.05 2vjaA1 PHE 407 HZ -0.32 0.10 -0.05 -0.04 7.32 7.01 2vjaA1 VAL 408 H 0.03 0.61 -0.09 -0.55 8.24 8.24 2vjaA1 VAL 408 HA -0.24 0.02 0.32 -0.75 4.13 3.48 2vjaA1 VAL 408 HB -0.15 0.04 0.06 -0.04 2.12 2.03 2vjaA1 VAL 408 HG13 -0.26 0.03 -0.01 -0.04 0.97 0.69 2vjaA1 VAL 408 HG23 -0.62 -0.01 -0.09 -0.04 0.95 0.18 2vjaA1 ASN 409 H -0.08 0.54 -0.26 -0.55 8.53 8.19 2vjaA1 ASN 409 HA 0.12 0.02 0.43 -0.75 4.76 4.58 2vjaA1 ASN 409 HB2 0.00 0.11 0.11 -0.04 2.88 3.06 2vjaA1 ASN 409 HB3 0.05 -0.02 -0.03 -0.04 2.79 2.74 2vjaA1 ASN 409 HD21 0.19 -0.11 -0.06 -0.04 7.03 7.01 2vjaA1 ASN 409 HD22 0.10 0.13 -0.09 -0.04 7.74 7.84 2vjaA1 LYS 410 H -0.19 0.43 -0.20 -0.55 8.42 7.90 2vjaA1 LYS 410 HA -0.04 0.04 0.44 -0.75 4.32 4.01 2vjaA1 LYS 410 HB2 -0.26 0.04 0.15 -0.04 1.87 1.77 2vjaA1 LYS 410 HB3 -0.05 0.06 -0.04 -0.04 1.79 1.71 2vjaA1 LYS 410 HG2 -0.47 0.08 0.05 -0.04 1.46 1.08 2vjaA1 LYS 410 HG3 -0.39 -0.10 -0.05 -0.04 1.46 0.88 2vjaA1 LYS 410 HD2 0.02 0.05 -0.14 -0.04 1.69 1.57 2vjaA1 LYS 410 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 2vjaA1 LYS 410 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.81 2vjaA1 LYS 410 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 2vjaA1 TYR 411 H -0.27 0.63 -0.08 -0.55 8.29 8.02 2vjaA1 TYR 411 HA -0.12 0.10 0.40 -0.75 4.56 4.19 2vjaA1 TYR 411 HB2 -1.12 0.04 0.07 -0.04 3.06 2.00 2vjaA1 TYR 411 HB3 -0.41 -0.01 0.08 -0.04 2.98 2.60 2vjaA1 TYR 411 HD2 -0.51 -0.02 -0.14 -0.04 7.15 6.44 2vjaA1 TYR 411 HE2 0.10 0.15 -0.03 -0.04 6.85 7.03 2vjaA1 THR 412 H 0.03 0.52 -0.16 -0.55 8.28 8.12 2vjaA1 THR 412 HA 0.08 -0.04 0.32 -0.75 4.39 3.99 2vjaA1 THR 412 HB 0.15 0.09 0.04 -0.04 4.32 4.56 2vjaA1 THR 412 HG23 0.18 -0.05 -0.07 -0.04 1.22 1.24 2vjaA1 LYS 413 H -0.03 0.31 -0.58 -0.55 8.42 7.57 2vjaA1 LYS 413 HA -0.18 -0.06 0.43 -0.75 4.32 3.77 2vjaA1 LYS 413 HB2 -0.26 0.22 0.10 -0.04 1.87 1.90 2vjaA1 LYS 413 HB3 -0.55 -0.06 0.07 -0.04 1.79 1.21 2vjaA1 LYS 413 HG2 -0.11 -0.14 0.05 -0.04 1.46 1.22 2vjaA1 LYS 413 HG3 -0.05 0.23 0.10 -0.04 1.46 1.70 2vjaA1 LYS 413 HD2 -0.04 0.10 0.06 -0.04 1.69 1.77 2vjaA1 LYS 413 HD3 -0.13 -0.06 0.03 -0.04 1.68 1.48 2vjaA1 LYS 413 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 2vjaA1 LYS 413 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2vjaA1 PHE 414 H 0.02 0.39 -0.08 -0.55 8.34 8.11 2vjaA1 PHE 414 HA -0.11 0.14 1.00 -0.75 4.62 4.89 2vjaA1 PHE 414 HB2 -0.19 0.03 0.08 -0.04 3.15 3.03 2vjaA1 PHE 414 HB3 -0.29 -0.01 0.09 -0.04 3.06 2.81 2vjaA1 PHE 414 HD2 -0.04 0.06 0.05 -0.04 7.28 7.30 2vjaA1 PHE 414 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 2vjaA1 PHE 414 HZ -0.05 0.01 -0.11 -0.04 7.32 7.13 2vjaA1 GLY 415 H -0.21 0.50 0.16 -0.55 8.43 8.33 2vjaA1 GLY 415 HA2 -0.17 -0.01 0.41 -0.51 4.01 3.73 2vjaA1 GLY 415 HA3 -0.16 -0.09 0.32 -0.51 4.01 3.56 2vjaA1 ASN 416 H 0.15 0.71 0.26 -0.55 8.53 9.11 2vjaA1 ASN 416 HA 0.03 0.18 0.86 -0.75 4.76 5.08 2vjaA1 ASN 416 HB2 0.04 0.05 -0.11 -0.04 2.88 2.82 2vjaA1 ASN 416 HB3 0.07 -0.05 -0.11 -0.04 2.79 2.66 2vjaA1 ASN 416 HD21 0.01 -0.08 0.06 -0.04 7.03 6.98 2vjaA1 ASN 416 HD22 0.01 0.09 0.09 -0.04 7.74 7.89 2vjaA1 GLY 417 H 0.11 0.04 -0.10 -0.55 8.43 7.93 2vjaA1 GLY 417 HA2 -0.03 -0.04 0.39 -0.51 4.01 3.82 2vjaA1 GLY 417 HA3 0.07 0.23 0.78 -0.51 4.01 4.58 2vjaA1 THR 418 H -0.12 0.21 0.25 -0.55 8.28 8.07 2vjaA1 THR 418 HA -0.02 0.34 1.23 -0.75 4.39 5.18 2vjaA1 THR 418 HB 0.15 0.13 0.21 -0.04 4.32 4.77 2vjaA1 THR 418 HG23 -0.14 -0.03 -0.12 -0.04 1.22 0.89 2vjaA1 TYR 419 H -0.06 0.52 0.38 -0.55 8.29 8.57 2vjaA1 TYR 419 HA 0.02 0.15 1.01 -0.75 4.56 4.98 2vjaA1 TYR 419 HB2 -0.71 -0.02 0.23 -0.04 3.06 2.53 2vjaA1 TYR 419 HB3 -1.42 -0.02 0.02 -0.04 2.98 1.52 2vjaA1 TYR 419 HD2 -0.46 0.11 -0.13 -0.04 7.15 6.63 2vjaA1 TYR 419 HE2 -0.01 0.21 -0.05 -0.04 6.85 6.96 2vjaA1 LEU 420 H 0.60 0.27 0.22 -0.55 8.37 8.91 2vjaA1 LEU 420 HA 0.23 0.44 1.15 -0.75 4.35 5.41 2vjaA1 LEU 420 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 2vjaA1 LEU 420 HB3 0.47 0.11 0.16 -0.04 1.64 2.34 2vjaA1 LEU 420 HG 0.12 -0.06 -0.24 -0.04 1.64 1.41 2vjaA1 LEU 420 HD13 -0.10 0.01 0.05 -0.04 0.93 0.86 2vjaA1 LEU 420 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 2vjaA1 TYR 421 H 0.04 0.44 0.50 -0.55 8.29 8.72 2vjaA1 TYR 421 HA 0.24 0.26 1.01 -0.75 4.56 5.33 2vjaA1 TYR 421 HB2 0.09 -0.01 -0.05 -0.04 3.06 3.05 2vjaA1 TYR 421 HB3 0.32 0.09 -0.21 -0.04 2.98 3.13 2vjaA1 TYR 421 HD2 0.38 0.04 -0.37 -0.04 7.15 7.16 2vjaA1 TYR 421 HE2 0.24 0.03 -0.23 -0.04 6.85 6.85 2vjaA1 PHE 422 H 0.51 0.56 0.22 -0.55 8.34 9.07 2vjaA1 PHE 422 HA 0.17 0.11 0.87 -0.75 4.62 5.02 2vjaA1 PHE 422 HB2 -0.06 0.03 -0.15 -0.04 3.15 2.93 2vjaA1 PHE 422 HB3 0.37 -0.01 0.12 -0.04 3.06 3.50 2vjaA1 PHE 422 HD2 0.07 -0.01 -0.09 -0.04 7.28 7.20 2vjaA1 PHE 422 HE2 0.07 0.01 -0.11 -0.04 7.38 7.31 2vjaA1 PHE 422 HZ 0.08 0.03 -0.03 -0.04 7.32 7.36 2vjaA1 PHE 423 H 0.32 0.70 0.26 -0.55 8.34 9.07 2vjaA1 PHE 423 HA 0.03 0.16 0.76 -0.75 4.62 4.82 2vjaA1 PHE 423 HB2 0.20 0.04 0.06 -0.04 3.15 3.41 2vjaA1 PHE 423 HB3 0.09 -0.07 0.19 -0.04 3.06 3.22 2vjaA1 PHE 423 HD2 -0.06 -0.02 -0.05 -0.04 7.28 7.10 2vjaA1 PHE 423 HE2 -0.21 0.07 -0.08 -0.04 7.38 7.12 2vjaA1 PHE 423 HZ -0.68 0.02 -0.00 -0.04 7.32 6.62 2vjaA1 ASN 424 H -0.37 0.36 0.19 -0.55 8.53 8.17 2vjaA1 ASN 424 HA -0.23 0.07 0.96 -0.75 4.76 4.80 2vjaA1 ASN 424 HB2 0.01 -0.01 0.16 -0.04 2.88 3.01 2vjaA1 ASN 424 HB3 -0.20 0.02 -0.19 -0.04 2.79 2.37 2vjaA1 ASN 424 HD21 0.18 0.03 -0.03 -0.04 7.03 7.17 2vjaA1 ASN 424 HD22 0.24 -0.00 0.00 -0.04 7.74 7.94 2vjaA1 HIS 425 H -1.00 0.19 0.03 -0.55 8.41 7.08 2vjaA1 HIS 425 HA -0.21 0.18 0.98 -0.75 4.63 4.82 2vjaA1 HIS 425 HB2 -0.44 -0.05 0.13 -0.04 3.26 2.86 2vjaA1 HIS 425 HB3 -0.84 0.03 0.11 -0.04 3.20 2.46 2vjaA1 HIS 425 HD2 -0.18 0.00 -0.21 -0.04 6.97 6.53 2vjaA1 HIS 425 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 2vjaA1 ARG 426 H -0.40 0.20 0.08 -0.55 8.46 7.79 2vjaA1 ARG 426 HA -0.13 0.07 0.62 -0.75 4.34 4.14 2vjaA1 ARG 426 HB2 -0.09 -0.03 -0.05 -0.04 1.90 1.69 2vjaA1 ARG 426 HB3 -0.15 -0.02 0.14 -0.04 1.80 1.72 2vjaA1 ARG 426 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.50 2vjaA1 ARG 426 HG3 -0.08 0.19 -0.33 -0.04 1.67 1.41 2vjaA1 ARG 426 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2vjaA1 ARG 426 HD3 -0.04 -0.08 -0.10 -0.04 3.22 2.95 2vjaA1 ALA 427 H 0.03 0.16 0.11 -0.55 8.40 8.16 2vjaA1 ALA 427 HA 0.23 -0.01 0.34 -0.75 4.34 4.14 2vjaA1 ALA 427 HB3 0.30 0.01 0.06 -0.04 1.41 1.74 2vjaA1 SER 428 H 0.15 0.05 0.21 -0.55 8.46 8.32 2vjaA1 SER 428 HA 0.01 0.17 0.53 -0.75 4.49 4.44 2vjaA1 SER 428 HB2 0.02 0.07 0.10 -0.04 3.95 4.10 2vjaA1 SER 428 HB3 0.09 -0.02 0.16 -0.04 3.93 4.11 2vjaA1 ASN 429 H -0.12 -0.02 -0.13 -0.55 8.53 7.71 2vjaA1 ASN 429 HA -0.08 0.26 0.78 -0.75 4.76 4.97 2vjaA1 ASN 429 HB2 -0.19 0.02 0.15 -0.04 2.88 2.82 2vjaA1 ASN 429 HB3 -0.22 0.15 0.06 -0.04 2.79 2.74 2vjaA1 ASN 429 HD21 -2.31 -0.13 -0.15 -0.04 7.03 4.39 2vjaA1 ASN 429 HD22 -0.62 0.38 -0.15 -0.04 7.74 7.30 2vjaA1 LEU 430 H -0.01 0.23 -0.56 -0.55 8.37 7.49 2vjaA1 LEU 430 HA 0.05 -0.05 0.37 -0.75 4.35 3.97 2vjaA1 LEU 430 HB2 0.03 0.13 0.03 -0.04 1.64 1.80 2vjaA1 LEU 430 HB3 0.03 0.13 -0.04 -0.04 1.64 1.71 2vjaA1 LEU 430 HG -0.01 0.07 0.02 -0.04 1.64 1.67 2vjaA1 LEU 430 HD13 0.16 0.04 0.02 -0.04 0.93 1.11 2vjaA1 LEU 430 HD23 0.07 -0.03 0.04 -0.04 0.89 0.93 2vjaA1 VAL 431 H -0.01 0.03 0.17 -0.55 8.24 7.88 2vjaA1 VAL 431 HA -0.04 0.26 0.72 -0.75 4.13 4.31 2vjaA1 VAL 431 HB -0.13 -0.04 0.11 -0.04 2.12 2.03 2vjaA1 VAL 431 HG13 -0.15 0.03 -0.00 -0.04 0.97 0.80 2vjaA1 VAL 431 HG23 -0.60 -0.04 -0.06 -0.04 0.95 0.22 2vjaA1 TRP 432 H 0.19 -0.04 -0.09 -0.55 7.97 7.49 2vjaA1 TRP 432 HA 0.05 0.14 0.67 -0.75 4.62 4.73 2vjaA1 TRP 432 HB2 -0.18 -0.02 -0.00 -0.04 3.23 2.99 2vjaA1 TRP 432 HB3 -0.20 0.07 0.05 -0.04 3.23 3.11 2vjaA1 TRP 432 HD1 -0.28 -0.06 0.02 -0.04 7.22 6.86 2vjaA1 TRP 432 HE1 0.43 0.15 0.02 -0.04 10.20 10.75 2vjaA1 TRP 432 HE3 -0.13 0.07 0.02 -0.04 7.59 7.52 2vjaA1 TRP 432 HZ2 0.66 0.24 -0.50 -0.04 7.44 7.80 2vjaA1 TRP 432 HZ3 -0.18 0.01 -0.06 -0.04 7.13 6.86 2vjaA1 TRP 432 HH2 0.54 -0.01 -0.12 -0.04 7.19 7.56 2vjaA1 PRO 433 HA 0.04 0.10 0.40 -0.51 4.44 4.46 2vjaA1 PRO 433 HB2 0.21 -0.12 0.01 -0.04 2.28 2.34 2vjaA1 PRO 433 HB3 0.11 0.22 0.14 -0.04 2.02 2.45 2vjaA1 PRO 433 HG2 -0.65 -0.14 0.01 -0.04 2.03 1.20 2vjaA1 PRO 433 HG3 0.18 0.14 0.15 -0.04 2.03 2.45 2vjaA1 PRO 433 HD2 0.29 -0.00 0.20 -0.04 3.68 4.13 2vjaA1 PRO 433 HD3 0.08 0.24 0.28 -0.04 3.65 4.21 2vjaA1 GLU 434 H 0.06 0.15 0.12 -0.55 8.60 8.39 2vjaA1 GLU 434 HA -0.01 0.15 0.39 -0.75 4.29 4.07 2vjaA1 GLU 434 HB2 0.09 -0.04 0.11 -0.04 2.09 2.22 2vjaA1 GLU 434 HB3 0.07 0.01 -0.03 -0.04 1.99 2.00 2vjaA1 GLU 434 HG2 0.02 0.04 0.03 -0.04 2.34 2.40 2vjaA1 GLU 434 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 2vjaA1 TRP 435 H 0.29 0.11 -0.17 -0.55 7.97 7.65 2vjaA1 TRP 435 HA 0.06 0.04 0.31 -0.75 4.62 4.27 2vjaA1 TRP 435 HB2 0.09 0.04 0.09 -0.04 3.23 3.41 2vjaA1 TRP 435 HB3 0.06 -0.06 0.13 -0.04 3.23 3.32 2vjaA1 TRP 435 HD1 0.06 -0.08 -0.02 -0.04 7.22 7.14 2vjaA1 TRP 435 HE1 0.09 0.23 0.10 -0.04 10.20 10.58 2vjaA1 TRP 435 HE3 0.14 -0.03 -0.30 -0.04 7.59 7.36 2vjaA1 TRP 435 HZ2 0.13 -0.02 -0.14 -0.04 7.44 7.37 2vjaA1 TRP 435 HZ3 0.03 -0.07 -0.08 -0.04 7.13 6.97 2vjaA1 TRP 435 HH2 -0.13 0.01 -0.06 -0.04 7.19 6.97 2vjaA1 MET 436 H -0.66 0.28 -0.62 -0.55 8.47 6.93 2vjaA1 MET 436 HA -0.65 0.03 0.42 -0.75 4.52 3.56 2vjaA1 MET 436 HB2 -0.55 0.23 -0.05 -0.04 2.15 1.74 2vjaA1 MET 436 HB3 -0.59 -0.12 -0.06 -0.04 2.03 1.21 2vjaA1 MET 436 HG2 -2.05 -0.02 -0.13 -0.04 2.63 0.38 2vjaA1 MET 436 HG3 -2.49 -0.01 -0.11 -0.04 2.56 -0.10 2vjaA1 MET 436 HE3 -0.78 0.01 -0.20 -0.04 2.10 1.08 2vjaA1 GLY 437 H -0.10 0.49 -0.29 -0.55 8.43 7.98 2vjaA1 GLY 437 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 2vjaA1 GLY 437 HA3 0.00 -0.03 0.29 -0.51 4.01 3.77 2vjaA1 VAL 438 H 0.01 0.12 0.07 -0.55 8.24 7.89 2vjaA1 VAL 438 HA 0.04 0.11 0.57 -0.75 4.13 4.10 2vjaA1 VAL 438 HB 0.02 -0.21 0.24 -0.04 2.12 2.13 2vjaA1 VAL 438 HG13 0.16 0.07 -0.08 -0.04 0.97 1.08 2vjaA1 VAL 438 HG23 -0.05 0.00 -0.32 -0.04 0.95 0.54 2vjaA1 ILE 439 H -0.05 0.25 0.04 -0.55 8.25 7.94 2vjaA1 ILE 439 HA -0.01 0.24 0.38 -0.75 4.18 4.04 2vjaA1 ILE 439 HB -0.38 -0.06 -0.02 -0.04 1.89 1.38 2vjaA1 ILE 439 HG12 -0.32 0.08 -0.20 -0.04 1.49 1.01 2vjaA1 ILE 439 HG13 -0.25 0.22 -0.14 -0.04 1.21 1.00 2vjaA1 ILE 439 HG23 -0.21 0.05 -0.03 -0.04 0.93 0.70 2vjaA1 ILE 439 HD13 -0.70 -0.01 -0.07 -0.04 0.88 0.06 2vjaA1 HIS 440 H 0.12 0.20 0.16 -0.55 8.41 8.34 2vjaA1 HIS 440 HA 0.06 -0.06 0.47 -0.75 4.63 4.35 2vjaA1 HIS 440 HB2 0.11 0.16 0.32 -0.04 3.26 3.81 2vjaA1 HIS 440 HB3 -0.13 -0.03 0.23 -0.04 3.20 3.22 2vjaA1 HIS 440 HD2 -0.40 -0.00 -0.04 -0.04 6.97 6.49 2vjaA1 HIS 440 HE1 0.10 0.25 0.23 -0.04 7.75 8.29 2vjaA1 GLY 441 H -0.18 0.08 0.22 -0.55 8.43 8.00 2vjaA1 GLY 441 HA2 -0.24 -0.02 0.37 -0.51 4.01 3.61 2vjaA1 GLY 441 HA3 -0.46 0.24 0.63 -0.51 4.01 3.91 2vjaA1 TYR 442 H 0.29 0.63 -0.18 -0.55 8.29 8.48 2vjaA1 TYR 442 HA 0.23 0.20 0.81 -0.75 4.56 5.05 2vjaA1 TYR 442 HB2 0.16 0.12 0.07 -0.04 3.06 3.36 2vjaA1 TYR 442 HB3 0.25 -0.03 0.18 -0.04 2.98 3.33 2vjaA1 TYR 442 HD2 0.14 0.03 -0.24 -0.04 7.15 7.04 2vjaA1 TYR 442 HE2 0.22 0.03 -0.04 -0.04 6.85 7.01 2vjaA1 GLU 443 H -0.04 0.05 -0.34 -0.55 8.60 7.71 2vjaA1 GLU 443 HA -0.63 0.20 0.67 -0.75 4.29 3.77 2vjaA1 GLU 443 HB2 -1.50 0.08 0.02 -0.04 2.09 0.65 2vjaA1 GLU 443 HB3 -0.73 -0.03 -0.03 -0.04 1.99 1.16 2vjaA1 GLU 443 HG2 -0.12 0.07 -0.43 -0.04 2.34 1.82 2vjaA1 GLU 443 HG3 -0.04 0.06 -0.15 -0.04 2.34 2.16 2vjaA1 ILE 444 H 0.02 0.14 -0.18 -0.55 8.25 7.68 2vjaA1 ILE 444 HA 0.07 0.09 0.28 -0.75 4.18 3.87 2vjaA1 ILE 444 HB 0.14 0.11 0.13 -0.04 1.89 2.22 2vjaA1 ILE 444 HG12 0.29 0.02 -0.02 -0.04 1.49 1.74 2vjaA1 ILE 444 HG13 0.14 -0.18 0.05 -0.04 1.21 1.17 2vjaA1 ILE 444 HG23 0.02 0.04 -0.17 -0.04 0.93 0.77 2vjaA1 ILE 444 HD13 0.43 0.01 0.03 -0.04 0.88 1.32 2vjaA1 GLU 445 H 0.01 0.13 -0.25 -0.55 8.60 7.94 2vjaA1 GLU 445 HA -0.12 0.16 0.34 -0.75 4.29 3.91 2vjaA1 GLU 445 HB2 -0.16 0.00 -0.03 -0.04 2.09 1.86 2vjaA1 GLU 445 HB3 -0.11 0.03 0.04 -0.04 1.99 1.91 2vjaA1 GLU 445 HG2 0.15 -0.07 -0.14 -0.04 2.34 2.24 2vjaA1 GLU 445 HG3 0.13 0.02 -0.16 -0.04 2.34 2.28 2vjaA1 PHE 446 H 0.17 0.21 -0.70 -0.55 8.34 7.46 2vjaA1 PHE 446 HA -0.16 0.05 0.54 -0.75 4.62 4.29 2vjaA1 PHE 446 HB2 -0.16 0.12 0.09 -0.04 3.15 3.16 2vjaA1 PHE 446 HB3 -0.12 0.03 -0.08 -0.04 3.06 2.86 2vjaA1 PHE 446 HD2 0.06 0.05 -0.06 -0.04 7.28 7.29 2vjaA1 PHE 446 HE2 0.21 0.00 0.01 -0.04 7.38 7.56 2vjaA1 PHE 446 HZ 0.41 -0.12 -0.05 -0.04 7.32 7.52 2vjaA1 VAL 447 H -0.08 0.36 -0.01 -0.55 8.24 7.96 2vjaA1 VAL 447 HA -0.53 0.06 0.35 -0.75 4.13 3.26 2vjaA1 VAL 447 HB -0.04 0.02 0.07 -0.04 2.12 2.14 2vjaA1 VAL 447 HG13 -0.29 0.01 -0.19 -0.04 0.97 0.46 2vjaA1 VAL 447 HG23 -0.56 -0.00 -0.12 -0.04 0.95 0.23 2vjaA1 PHE 448 H 0.06 0.38 -0.33 -0.55 8.34 7.90 2vjaA1 PHE 448 HA -0.14 0.19 0.69 -0.75 4.62 4.60 2vjaA1 PHE 448 HB2 -0.20 0.03 0.01 -0.04 3.15 2.95 2vjaA1 PHE 448 HB3 -0.15 0.01 0.03 -0.04 3.06 2.91 2vjaA1 PHE 448 HD2 -0.31 0.08 -0.27 -0.04 7.28 6.74 2vjaA1 PHE 448 HE2 -1.11 -0.02 -0.17 -0.04 7.38 6.04 2vjaA1 PHE 448 HZ -1.62 -0.03 -0.09 -0.04 7.32 5.54 2vjaA1 GLY 449 H -0.16 0.33 -0.56 -0.55 8.43 7.49 2vjaA1 GLY 449 HA2 -0.22 0.03 0.22 -0.51 4.01 3.53 2vjaA1 GLY 449 HA3 -0.14 0.06 0.19 -0.51 4.01 3.61 2vjaA1 LEU 450 H -0.30 0.34 -0.27 -0.55 8.37 7.59 2vjaA1 LEU 450 HA -0.60 0.04 0.32 -0.75 4.35 3.36 2vjaA1 LEU 450 HB2 -0.37 0.11 0.08 -0.04 1.64 1.43 2vjaA1 LEU 450 HB3 -0.31 -0.06 -0.08 -0.04 1.64 1.15 2vjaA1 LEU 450 HG -0.19 -0.10 -0.02 -0.04 1.64 1.29 2vjaA1 LEU 450 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 2vjaA1 LEU 450 HD23 -0.13 0.04 -0.05 -0.04 0.89 0.70 2vjaA1 PRO 451 HA -1.19 0.05 0.34 -0.51 4.44 3.13 2vjaA1 PRO 451 HB2 -0.48 0.09 -0.15 -0.04 2.28 1.70 2vjaA1 PRO 451 HB3 -0.66 -0.11 -0.21 -0.04 2.02 1.00 2vjaA1 PRO 451 HG2 -1.42 0.04 -0.09 -0.04 2.03 0.52 2vjaA1 PRO 451 HG3 -1.97 -0.04 -0.15 -0.04 2.03 -0.17 2vjaA1 PRO 451 HD2 -0.57 0.08 -0.15 -0.04 3.68 3.00 2vjaA1 PRO 451 HD3 -0.76 0.24 -0.08 -0.04 3.65 3.00 2vjaA1 LEU 452 H -0.40 0.62 -0.44 -0.55 8.37 7.61 2vjaA1 LEU 452 HA -0.16 0.02 0.36 -0.75 4.35 3.82 2vjaA1 LEU 452 HB2 -0.25 0.10 0.00 -0.04 1.64 1.45 2vjaA1 LEU 452 HB3 -0.09 -0.05 0.10 -0.04 1.64 1.55 2vjaA1 LEU 452 HG -0.17 0.08 0.04 -0.04 1.64 1.54 2vjaA1 LEU 452 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.85 2vjaA1 LEU 452 HD23 -0.13 -0.06 -0.10 -0.04 0.89 0.56 2vjaA1 VAL 453 H -0.31 0.46 -0.46 -0.55 8.24 7.39 2vjaA1 VAL 453 HA -0.10 0.11 0.94 -0.75 4.13 4.33 2vjaA1 VAL 453 HB -0.11 -0.01 0.03 -0.04 2.12 1.99 2vjaA1 VAL 453 HG13 -0.43 0.08 0.08 -0.04 0.97 0.66 2vjaA1 VAL 453 HG23 -0.05 -0.07 -0.12 -0.04 0.95 0.67 2vjaA1 LYS 454 H -0.04 0.23 0.13 -0.55 8.42 8.18 2vjaA1 LYS 454 HA -0.01 0.10 0.33 -0.75 4.32 3.98 2vjaA1 LYS 454 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.86 2vjaA1 LYS 454 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 2vjaA1 LYS 454 HG2 -0.02 -0.01 0.17 -0.04 1.46 1.56 2vjaA1 LYS 454 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 2vjaA1 LYS 454 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 2vjaA1 LYS 454 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2vjaA1 LYS 454 HE2 -0.04 -0.12 -0.22 -0.04 2.99 2.57 2vjaA1 LYS 454 HE3 -0.04 0.18 0.09 -0.04 2.99 3.18 2vjaA1 GLU 455 H -0.02 0.10 -0.12 -0.55 8.60 8.01 2vjaA1 GLU 455 HA -0.02 0.06 0.33 -0.75 4.29 3.91 2vjaA1 GLU 455 HB2 -0.02 0.04 -0.05 -0.04 2.09 2.01 2vjaA1 GLU 455 HB3 -0.02 0.03 0.10 -0.04 1.99 2.05 2vjaA1 GLU 455 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 2vjaA1 GLU 455 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 2vjaA1 LEU 456 H 0.00 0.52 -0.60 -0.55 8.37 7.74 2vjaA1 LEU 456 HA -0.02 0.09 0.61 -0.75 4.35 4.28 2vjaA1 LEU 456 HB2 0.17 0.18 0.02 -0.04 1.64 1.97 2vjaA1 LEU 456 HB3 0.22 -0.10 0.04 -0.04 1.64 1.75 2vjaA1 LEU 456 HG -0.05 -0.04 -0.03 -0.04 1.64 1.48 2vjaA1 LEU 456 HD13 -0.09 0.09 0.01 -0.04 0.93 0.90 2vjaA1 LEU 456 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 2vjaA1 ASN 457 H 0.01 0.68 -0.08 -0.55 8.53 8.60 2vjaA1 ASN 457 HA 0.00 0.07 0.34 -0.75 4.76 4.42 2vjaA1 ASN 457 HB2 -0.10 0.12 -0.11 -0.04 2.88 2.75 2vjaA1 ASN 457 HB3 -0.05 -0.08 0.12 -0.04 2.79 2.74 2vjaA1 ASN 457 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.87 2vjaA1 ASN 457 HD22 -0.06 0.01 -0.21 -0.04 7.74 7.44 2vjaA1 TYR 458 H 0.19 0.18 -0.07 -0.55 8.29 8.04 2vjaA1 TYR 458 HA 0.00 0.05 0.75 -0.75 4.56 4.61 2vjaA1 TYR 458 HB2 -0.09 0.19 0.02 -0.04 3.06 3.14 2vjaA1 TYR 458 HB3 -0.03 -0.11 0.01 -0.04 2.98 2.81 2vjaA1 TYR 458 HD2 -0.07 -0.05 -0.15 -0.04 7.15 6.84 2vjaA1 TYR 458 HE2 -0.16 -0.01 -0.14 -0.04 6.85 6.50 2vjaA1 THR 459 H 0.17 0.01 0.15 -0.55 8.28 8.06 2vjaA1 THR 459 HA 0.06 0.22 0.49 -0.75 4.39 4.41 2vjaA1 THR 459 HB 0.06 0.01 0.17 -0.04 4.32 4.52 2vjaA1 THR 459 HG23 0.08 0.04 0.08 -0.04 1.22 1.38 2vjaA1 ALA 460 H 0.04 0.21 0.18 -0.55 8.40 8.28 2vjaA1 ALA 460 HA 0.02 0.17 0.41 -0.75 4.34 4.19 2vjaA1 ALA 460 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 2vjaA1 GLU 461 H 0.04 0.06 -0.16 -0.55 8.60 7.99 2vjaA1 GLU 461 HA 0.00 0.18 0.45 -0.75 4.29 4.17 2vjaA1 GLU 461 HB2 0.03 -0.08 0.04 -0.04 2.09 2.04 2vjaA1 GLU 461 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 2vjaA1 GLU 461 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 2vjaA1 GLU 461 HG3 0.01 0.10 0.03 -0.04 2.34 2.44 2vjaA1 GLU 462 H 0.09 0.10 -0.38 -0.55 8.60 7.86 2vjaA1 GLU 462 HA 0.14 0.08 0.46 -0.75 4.29 4.21 2vjaA1 GLU 462 HB2 0.26 0.14 0.08 -0.04 2.09 2.52 2vjaA1 GLU 462 HB3 0.46 0.03 0.00 -0.04 1.99 2.44 2vjaA1 GLU 462 HG2 0.34 0.05 -0.03 -0.04 2.34 2.66 2vjaA1 GLU 462 HG3 0.21 -0.06 0.01 -0.04 2.34 2.46 2vjaA1 GLU 463 H 0.03 0.36 -0.29 -0.55 8.60 8.15 2vjaA1 GLU 463 HA -0.12 0.01 0.22 -0.75 4.29 3.65 2vjaA1 GLU 463 HB2 -0.04 0.09 -0.04 -0.04 2.09 2.06 2vjaA1 GLU 463 HB3 -0.02 0.09 0.06 -0.04 1.99 2.08 2vjaA1 GLU 463 HG2 -0.07 -0.03 -0.20 -0.04 2.34 2.00 2vjaA1 GLU 463 HG3 -0.11 0.02 -0.26 -0.04 2.34 1.95 2vjaA1 ALA 464 H -0.00 0.40 -0.22 -0.55 8.40 8.03 2vjaA1 ALA 464 HA -0.03 0.07 0.38 -0.75 4.34 4.00 2vjaA1 ALA 464 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2vjaA1 LEU 465 H 0.02 0.36 -0.33 -0.55 8.37 7.87 2vjaA1 LEU 465 HA -0.02 0.08 0.32 -0.75 4.35 3.98 2vjaA1 LEU 465 HB2 -0.10 0.03 -0.02 -0.04 1.64 1.51 2vjaA1 LEU 465 HB3 0.11 0.05 0.11 -0.04 1.64 1.88 2vjaA1 LEU 465 HG -0.02 0.01 -0.37 -0.04 1.64 1.23 2vjaA1 LEU 465 HD13 -0.07 0.06 -0.18 -0.04 0.93 0.70 2vjaA1 LEU 465 HD23 -0.55 -0.05 -0.17 -0.04 0.89 0.07 2vjaA1 SER 466 H 0.11 0.51 -0.27 -0.55 8.46 8.27 2vjaA1 SER 466 HA 0.13 0.00 0.40 -0.75 4.49 4.27 2vjaA1 SER 466 HB2 -0.15 -0.09 0.11 -0.04 3.95 3.78 2vjaA1 SER 466 HB3 -0.12 0.14 0.12 -0.04 3.93 4.03 2vjaA1 ARG 467 H -0.04 0.48 -0.21 -0.55 8.46 8.14 2vjaA1 ARG 467 HA -0.06 0.04 0.42 -0.75 4.34 3.99 2vjaA1 ARG 467 HB2 -0.06 0.07 0.15 -0.04 1.90 2.03 2vjaA1 ARG 467 HB3 -0.07 0.00 -0.01 -0.04 1.80 1.68 2vjaA1 ARG 467 HG2 -0.05 0.00 -0.00 -0.04 1.67 1.58 2vjaA1 ARG 467 HG3 -0.06 0.06 0.00 -0.04 1.67 1.63 2vjaA1 ARG 467 HD2 -0.04 -0.05 -0.08 -0.04 3.22 3.00 2vjaA1 ARG 467 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 2vjaA1 ARG 468 H -0.07 0.52 -0.15 -0.55 8.46 8.21 2vjaA1 ARG 468 HA -0.17 0.09 0.50 -0.75 4.34 4.00 2vjaA1 ARG 468 HB2 -0.42 -0.01 0.06 -0.04 1.90 1.49 2vjaA1 ARG 468 HB3 -0.14 -0.01 0.07 -0.04 1.80 1.68 2vjaA1 ARG 468 HG2 -0.06 0.16 0.20 -0.04 1.67 1.93 2vjaA1 ARG 468 HG3 -0.05 -0.01 -0.03 -0.04 1.67 1.53 2vjaA1 ARG 468 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2vjaA1 ARG 468 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2vjaA1 ILE 469 H -0.07 0.42 -0.29 -0.55 8.25 7.76 2vjaA1 ILE 469 HA 0.19 0.03 0.47 -0.75 4.18 4.11 2vjaA1 ILE 469 HB -0.14 0.15 0.10 -0.04 1.89 1.96 2vjaA1 ILE 469 HG12 0.03 -0.06 -0.06 -0.04 1.49 1.36 2vjaA1 ILE 469 HG13 0.02 0.20 -0.01 -0.04 1.21 1.37 2vjaA1 ILE 469 HG23 -0.95 -0.03 -0.25 -0.04 0.93 -0.34 2vjaA1 ILE 469 HD13 -0.00 -0.06 -0.16 -0.04 0.88 0.62 2vjaA1 MET 470 H -0.11 0.68 -0.02 -0.55 8.47 8.48 2vjaA1 MET 470 HA -0.14 0.03 0.41 -0.75 4.52 4.05 2vjaA1 MET 470 HB2 -0.04 0.07 0.10 -0.04 2.15 2.24 2vjaA1 MET 470 HB3 -0.04 -0.02 -0.02 -0.04 2.03 1.91 2vjaA1 MET 470 HG2 -0.20 0.20 0.03 -0.04 2.63 2.61 2vjaA1 MET 470 HG3 -0.14 0.23 0.07 -0.04 2.56 2.68 2vjaA1 MET 470 HE3 -0.07 -0.01 -0.16 -0.04 2.10 1.82 2vjaA1 HIS 471 H 0.07 0.41 -0.35 -0.55 8.41 8.00 2vjaA1 HIS 471 HA 0.04 0.06 0.42 -0.75 4.63 4.39 2vjaA1 HIS 471 HB2 -0.05 0.10 0.11 -0.04 3.26 3.37 2vjaA1 HIS 471 HB3 -0.11 0.05 0.08 -0.04 3.20 3.17 2vjaA1 HIS 471 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 2vjaA1 HIS 471 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 2vjaA1 TYR 472 H 0.21 0.42 -0.23 -0.55 8.29 8.14 2vjaA1 TYR 472 HA 0.14 0.23 0.54 -0.75 4.56 4.71 2vjaA1 TYR 472 HB2 0.71 0.06 0.20 -0.04 3.06 3.99 2vjaA1 TYR 472 HB3 0.55 -0.11 -0.02 -0.04 2.98 3.37 2vjaA1 TYR 472 HD2 0.34 0.11 0.02 -0.04 7.15 7.57 2vjaA1 TYR 472 HE2 0.18 -0.04 -0.03 -0.04 6.85 6.92 2vjaA1 TRP 473 H 0.77 0.60 -0.14 -0.55 7.97 8.65 2vjaA1 TRP 473 HA 0.04 -0.02 0.31 -0.75 4.62 4.19 2vjaA1 TRP 473 HB2 -0.01 0.14 0.15 -0.04 3.23 3.47 2vjaA1 TRP 473 HB3 -0.13 0.01 -0.12 -0.04 3.23 2.95 2vjaA1 TRP 473 HD1 -0.14 0.03 -0.12 -0.04 7.22 6.94 2vjaA1 TRP 473 HE1 0.29 -0.10 -0.15 -0.04 10.20 10.20 2vjaA1 TRP 473 HE3 0.24 0.02 -0.02 -0.04 7.59 7.80 2vjaA1 TRP 473 HZ2 0.03 -0.12 -0.16 -0.04 7.44 7.14 2vjaA1 TRP 473 HZ3 0.37 -0.00 -0.09 -0.04 7.13 7.37 2vjaA1 TRP 473 HH2 -0.64 -0.10 -0.15 -0.04 7.19 6.26 2vjaA1 ALA 474 H 0.19 0.72 -0.06 -0.55 8.40 8.70 2vjaA1 ALA 474 HA 0.03 0.00 0.34 -0.75 4.34 3.96 2vjaA1 ALA 474 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2vjaA1 THR 475 H -0.08 0.62 -0.18 -0.55 8.28 8.10 2vjaA1 THR 475 HA -0.10 0.01 0.35 -0.75 4.39 3.90 2vjaA1 THR 475 HB -0.09 0.07 0.08 -0.04 4.32 4.33 2vjaA1 THR 475 HG23 -0.07 0.02 -0.23 -0.04 1.22 0.90 2vjaA1 PHE 476 H 0.09 0.54 -0.35 -0.55 8.34 8.07 2vjaA1 PHE 476 HA -0.19 -0.16 0.01 -0.75 4.62 3.53 2vjaA1 PHE 476 HB2 -0.35 -0.04 -0.10 -0.04 3.15 2.62 2vjaA1 PHE 476 HB3 -0.22 0.17 0.06 -0.04 3.06 3.03 2vjaA1 PHE 476 HD2 -0.30 0.02 -0.35 -0.04 7.28 6.61 2vjaA1 PHE 476 HE2 -0.01 0.05 -0.28 -0.04 7.38 7.10 2vjaA1 PHE 476 HZ -0.01 0.13 -0.61 -0.04 7.32 6.79 2vjaA1 ALA 477 H 0.05 0.58 -0.23 -0.55 8.40 8.26 2vjaA1 ALA 477 HA -0.21 -0.04 0.29 -0.75 4.34 3.62 2vjaA1 ALA 477 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 2vjaA1 LYS 478 H -0.09 0.44 -0.30 -0.55 8.42 7.91 2vjaA1 LYS 478 HA -0.08 0.15 0.77 -0.75 4.32 4.40 2vjaA1 LYS 478 HB2 -0.04 -0.07 0.15 -0.04 1.87 1.87 2vjaA1 LYS 478 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.75 2vjaA1 LYS 478 HG2 -0.06 0.29 0.21 -0.04 1.46 1.86 2vjaA1 LYS 478 HG3 -0.06 0.00 -0.03 -0.04 1.46 1.33 2vjaA1 LYS 478 HD2 -0.03 -0.08 -0.07 -0.04 1.69 1.48 2vjaA1 LYS 478 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 2vjaA1 LYS 478 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.88 2vjaA1 LYS 478 HE3 -0.01 0.07 -0.15 -0.04 2.99 2.86 2vjaA1 THR 479 H -0.20 0.17 -0.17 -0.55 8.28 7.53 2vjaA1 THR 479 HA -0.10 0.18 0.94 -0.75 4.39 4.67 2vjaA1 THR 479 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 2vjaA1 THR 479 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.94 2vjaA1 GLY 480 H -0.43 0.64 0.22 -0.55 8.43 8.31 2vjaA1 GLY 480 HA2 -0.77 0.02 0.31 -0.51 4.01 3.07 2vjaA1 GLY 480 HA3 -0.19 0.11 0.67 -0.51 4.01 4.09 2vjaA1 ASN 481 H -0.16 0.22 -0.15 -0.55 8.53 7.89 2vjaA1 ASN 481 HA -0.26 0.15 0.71 -0.75 4.76 4.61 2vjaA1 ASN 481 HB2 0.03 0.08 -0.25 -0.04 2.88 2.70 2vjaA1 ASN 481 HB3 -0.04 0.07 -0.02 -0.04 2.79 2.76 2vjaA1 ASN 481 HD21 0.11 -0.06 -0.06 -0.04 7.03 6.97 2vjaA1 ASN 481 HD22 0.09 0.03 -0.06 -0.04 7.74 7.76 2vjaA1 PRO 482 HA -0.02 0.16 0.43 -0.51 4.44 4.50 2vjaA1 PRO 482 HB2 -0.17 -0.05 0.06 -0.04 2.28 2.08 2vjaA1 PRO 482 HB3 -0.51 0.04 0.04 -0.04 2.02 1.55 2vjaA1 PRO 482 HG2 -0.68 0.03 -0.04 -0.04 2.03 1.30 2vjaA1 PRO 482 HG3 -1.89 -0.01 -0.01 -0.04 2.03 0.07 2vjaA1 PRO 482 HD2 -1.64 0.13 0.14 -0.04 3.68 2.27 2vjaA1 PRO 482 HD3 -1.13 0.14 0.02 -0.04 3.65 2.63 2vjaA1 ASN 483 H -0.11 0.04 -0.57 -0.55 8.53 7.34 2vjaA1 ASN 483 HA 0.19 0.13 0.78 -0.75 4.76 5.11 2vjaA1 ASN 483 HB2 0.05 -0.01 -0.07 -0.04 2.88 2.82 2vjaA1 ASN 483 HB3 0.11 0.09 -0.14 -0.04 2.79 2.82 2vjaA1 ASN 483 HD21 0.21 0.33 0.04 -0.04 7.03 7.57 2vjaA1 ASN 483 HD22 0.07 -0.00 -0.05 -0.04 7.74 7.72 2vjaA1 GLU 484 H 0.14 0.13 0.14 -0.55 8.60 8.46 2vjaA1 GLU 484 HA 0.06 0.20 0.66 -0.75 4.29 4.46 2vjaA1 GLU 484 HB2 0.14 -0.04 0.14 -0.04 2.09 2.29 2vjaA1 GLU 484 HB3 0.10 -0.04 -0.01 -0.04 1.99 2.00 2vjaA1 GLU 484 HG2 0.10 0.08 -0.04 -0.04 2.34 2.44 2vjaA1 GLU 484 HG3 0.23 0.02 -0.02 -0.04 2.34 2.52 2vjaA1 PRO 485 HA 0.05 0.07 0.11 -0.51 4.44 4.16 2vjaA1 PRO 485 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 2vjaA1 PRO 485 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 2vjaA1 PRO 485 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 2vjaA1 PRO 485 HG3 0.03 0.07 0.02 -0.04 2.03 2.11 2vjaA1 PRO 485 HD2 0.04 0.07 0.14 -0.04 3.68 3.88 2vjaA1 PRO 485 HD3 0.03 0.33 0.25 -0.04 3.65 4.22 2vjaA1 SER 490 HA 0.07 -0.10 0.21 -0.75 4.49 3.92 2vjaA1 SER 490 HB2 0.10 -0.03 0.06 -0.04 3.95 4.05 2vjaA1 SER 490 HB3 0.06 0.00 -0.11 -0.04 3.93 3.85 2vjaA1 LYS 491 H 0.09 0.07 0.01 -0.55 8.42 8.04 2vjaA1 LYS 491 HA 0.19 0.20 0.81 -0.75 4.32 4.76 2vjaA1 LYS 491 HB2 0.11 -0.07 0.00 -0.04 1.87 1.87 2vjaA1 LYS 491 HB3 0.15 0.06 -0.23 -0.04 1.79 1.73 2vjaA1 LYS 491 HG2 0.12 0.10 -0.39 -0.04 1.46 1.25 2vjaA1 LYS 491 HG3 0.09 -0.04 -0.29 -0.04 1.46 1.19 2vjaA1 LYS 491 HD2 0.08 -0.07 -0.11 -0.04 1.69 1.55 2vjaA1 LYS 491 HD3 0.10 0.02 -0.15 -0.04 1.68 1.61 2vjaA1 LYS 491 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.88 2vjaA1 LYS 491 HE3 0.07 -0.03 -0.09 -0.04 2.99 2.90 2vjaA1 TRP 492 H 0.33 0.19 0.04 -0.55 7.97 7.98 2vjaA1 TRP 492 HA 0.04 0.03 0.39 -0.75 4.62 4.34 2vjaA1 TRP 492 HB2 -0.20 0.01 0.04 -0.04 3.23 3.04 2vjaA1 TRP 492 HB3 -0.07 -0.02 0.10 -0.04 3.23 3.20 2vjaA1 TRP 492 HD1 0.20 0.32 -0.26 -0.04 7.22 7.45 2vjaA1 TRP 492 HE1 0.25 -0.04 0.05 -0.04 10.20 10.42 2vjaA1 TRP 492 HE3 -1.10 0.05 -0.06 -0.04 7.59 6.45 2vjaA1 TRP 492 HZ2 0.26 -0.07 -0.64 -0.04 7.44 6.94 2vjaA1 TRP 492 HZ3 -0.07 -0.00 -0.10 -0.04 7.13 6.92 2vjaA1 TRP 492 HH2 0.11 -0.07 -0.20 -0.04 7.19 6.99 2vjaA1 PRO 493 HA 0.22 0.04 0.39 -0.51 4.44 4.58 2vjaA1 PRO 493 HB2 0.13 0.05 -0.04 -0.04 2.28 2.37 2vjaA1 PRO 493 HB3 0.12 0.01 0.06 -0.04 2.02 2.17 2vjaA1 PRO 493 HG2 0.24 -0.01 -0.15 -0.04 2.03 2.07 2vjaA1 PRO 493 HG3 0.08 -0.02 -0.01 -0.04 2.03 2.04 2vjaA1 PRO 493 HD2 0.19 -0.03 0.15 -0.04 3.68 3.95 2vjaA1 PRO 493 HD3 0.14 0.37 0.26 -0.04 3.65 4.37 2vjaA1 LEU 494 H 0.11 0.05 0.14 -0.55 8.37 8.12 2vjaA1 LEU 494 HA -0.30 0.22 0.65 -0.75 4.35 4.16 2vjaA1 LEU 494 HB2 -0.02 0.01 0.12 -0.04 1.64 1.70 2vjaA1 LEU 494 HB3 -0.03 -0.11 0.07 -0.04 1.64 1.53 2vjaA1 LEU 494 HG -0.15 0.08 -0.01 -0.04 1.64 1.52 2vjaA1 LEU 494 HD13 -0.61 0.03 0.04 -0.04 0.93 0.35 2vjaA1 LEU 494 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2vjaA1 PHE 495 H 0.01 0.89 0.42 -0.55 8.34 9.10 2vjaA1 PHE 495 HA 0.07 -0.03 0.66 -0.75 4.62 4.56 2vjaA1 PHE 495 HB2 0.12 0.02 0.07 -0.04 3.15 3.32 2vjaA1 PHE 495 HB3 -0.01 -0.05 0.04 -0.04 3.06 3.00 2vjaA1 PHE 495 HD2 0.10 0.10 -0.30 -0.04 7.28 7.14 2vjaA1 PHE 495 HE2 0.07 -0.02 -0.20 -0.04 7.38 7.19 2vjaA1 PHE 495 HZ 0.05 -0.01 -0.11 -0.04 7.32 7.21 2vjaA1 THR 496 H -0.44 -0.01 0.24 -0.55 8.28 7.53 2vjaA1 THR 496 HA -0.04 0.33 0.94 -0.75 4.39 4.86 2vjaA1 THR 496 HB -0.08 -0.02 0.11 -0.04 4.32 4.28 2vjaA1 THR 496 HG23 -0.05 0.10 -0.16 -0.04 1.22 1.06 2vjaA1 THR 497 H -0.05 0.26 0.11 -0.55 8.28 8.06 2vjaA1 THR 497 HA 0.00 0.11 0.34 -0.75 4.39 4.08 2vjaA1 THR 497 HB -0.04 -0.07 0.10 -0.04 4.32 4.27 2vjaA1 THR 497 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2vjaA1 LYS 498 H -0.08 0.01 -0.18 -0.55 8.42 7.61 2vjaA1 LYS 498 HA -0.05 0.14 0.46 -0.75 4.32 4.12 2vjaA1 LYS 498 HB2 -0.04 0.04 0.07 -0.04 1.87 1.90 2vjaA1 LYS 498 HB3 -0.06 -0.09 0.14 -0.04 1.79 1.73 2vjaA1 LYS 498 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.36 2vjaA1 LYS 498 HG3 -0.04 0.04 -0.29 -0.04 1.46 1.12 2vjaA1 LYS 498 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 2vjaA1 LYS 498 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.65 2vjaA1 LYS 498 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 2vjaA1 LYS 498 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 2vjaA1 GLU 499 H -0.11 0.04 0.00 -0.55 8.60 7.99 2vjaA1 GLU 499 HA -0.06 0.15 0.49 -0.75 4.29 4.11 2vjaA1 GLU 499 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.03 2vjaA1 GLU 499 HB3 -0.05 0.03 0.05 -0.04 1.99 1.97 2vjaA1 GLU 499 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 2vjaA1 GLU 499 HG3 -0.05 -0.06 0.03 -0.04 2.34 2.22 2vjaA1 GLN 500 H -0.37 0.37 -0.26 -0.55 8.47 7.66 2vjaA1 GLN 500 HA -1.46 0.06 0.35 -0.75 4.36 2.55 2vjaA1 GLN 500 HB2 -0.06 -0.03 -0.11 -0.04 2.15 1.91 2vjaA1 GLN 500 HB3 -0.01 -0.13 0.14 -0.04 2.02 1.99 2vjaA1 GLN 500 HG2 -0.23 -0.02 -0.01 -0.04 2.40 2.10 2vjaA1 GLN 500 HG3 -0.22 0.15 -0.32 -0.04 2.39 1.96 2vjaA1 GLN 500 HE21 0.03 -0.15 0.03 -0.04 6.97 6.84 2vjaA1 GLN 500 HE22 -0.03 0.40 0.13 -0.04 7.69 8.15 2vjaA1 LYS 501 H -0.18 -0.02 -0.06 -0.55 8.42 7.60 2vjaA1 LYS 501 HA 0.07 0.29 0.84 -0.75 4.32 4.76 2vjaA1 LYS 501 HB2 0.06 0.04 -0.07 -0.04 1.87 1.87 2vjaA1 LYS 501 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2vjaA1 LYS 501 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 2vjaA1 LYS 501 HG3 -0.04 -0.12 -0.16 -0.04 1.46 1.10 2vjaA1 LYS 501 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2vjaA1 LYS 501 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2vjaA1 LYS 501 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 2vjaA1 LYS 501 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.84 2vjaA1 PHE 502 H -0.07 0.47 0.33 -0.55 8.34 8.52 2vjaA1 PHE 502 HA 0.32 0.23 0.62 -0.75 4.62 5.04 2vjaA1 PHE 502 HB2 0.25 0.05 -0.19 -0.04 3.15 3.22 2vjaA1 PHE 502 HB3 0.30 0.03 -0.34 -0.04 3.06 3.01 2vjaA1 PHE 502 HD2 0.19 0.15 -0.36 -0.04 7.28 7.22 2vjaA1 PHE 502 HE2 0.10 0.01 -0.37 -0.04 7.38 7.08 2vjaA1 PHE 502 HZ -0.20 -0.03 -0.16 -0.04 7.32 6.89 2vjaA1 ILE 503 H 0.19 0.46 0.33 -0.55 8.25 8.68 2vjaA1 ILE 503 HA -0.20 0.33 1.25 -0.75 4.18 4.80 2vjaA1 ILE 503 HB -0.28 0.02 0.13 -0.04 1.89 1.72 2vjaA1 ILE 503 HG12 -1.34 0.09 0.09 -0.04 1.49 0.29 2vjaA1 ILE 503 HG13 -0.50 -0.13 -0.29 -0.04 1.21 0.25 2vjaA1 ILE 503 HG23 -0.27 0.01 -0.12 -0.04 0.93 0.50 2vjaA1 ILE 503 HD13 -1.36 0.01 -0.07 -0.04 0.88 -0.58 2vjaA1 ASP 504 H -0.03 0.34 0.32 -0.55 8.40 8.49 2vjaA1 ASP 504 HA 0.40 0.15 0.76 -0.75 4.63 5.19 2vjaA1 ASP 504 HB2 0.10 0.01 0.12 -0.04 2.71 2.90 2vjaA1 ASP 504 HB3 0.17 -0.07 -0.00 -0.04 2.70 2.76 2vjaA1 LEU 505 H 0.11 0.44 0.21 -0.55 8.37 8.58 2vjaA1 LEU 505 HA -0.00 0.28 0.87 -0.75 4.35 4.74 2vjaA1 LEU 505 HB2 0.16 -0.05 -0.20 -0.04 1.64 1.51 2vjaA1 LEU 505 HB3 0.18 -0.16 0.15 -0.04 1.64 1.77 2vjaA1 LEU 505 HG 0.11 0.01 -0.08 -0.04 1.64 1.65 2vjaA1 LEU 505 HD13 0.02 0.04 -0.06 -0.04 0.93 0.89 2vjaA1 LEU 505 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.75 2vjaA1 ASN 506 H -0.05 0.41 -0.00 -0.55 8.53 8.34 2vjaA1 ASN 506 HA -0.28 0.09 0.56 -0.75 4.76 4.38 2vjaA1 ASN 506 HB2 -0.05 -0.15 0.13 -0.04 2.88 2.77 2vjaA1 ASN 506 HB3 -0.10 0.01 -0.23 -0.04 2.79 2.43 2vjaA1 ASN 506 HD21 0.06 0.10 -0.14 -0.04 7.03 7.01 2vjaA1 ASN 506 HD22 0.05 -0.02 -0.17 -0.04 7.74 7.56 2vjaA1 THR 507 H -0.14 0.08 0.09 -0.55 8.28 7.75 2vjaA1 THR 507 HA -0.12 0.22 0.53 -0.75 4.39 4.26 2vjaA1 THR 507 HB -0.07 0.01 0.08 -0.04 4.32 4.30 2vjaA1 THR 507 HG23 -0.43 0.00 -0.14 -0.04 1.22 0.61 2vjaA1 GLU 508 H -0.03 -0.07 -0.33 -0.55 8.60 7.64 2vjaA1 GLU 508 HA -0.00 0.17 0.71 -0.75 4.29 4.41 2vjaA1 GLU 508 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 2vjaA1 GLU 508 HB3 0.01 0.12 0.05 -0.04 1.99 2.13 2vjaA1 GLU 508 HG2 0.02 0.04 -0.06 -0.04 2.34 2.29 2vjaA1 GLU 508 HG3 0.02 -0.16 -0.06 -0.04 2.34 2.10 2vjaA1 PRO 509 HA 0.01 0.03 0.41 -0.51 4.44 4.38 2vjaA1 PRO 509 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 2vjaA1 PRO 509 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 2vjaA1 PRO 509 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2vjaA1 PRO 509 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2vjaA1 PRO 509 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2vjaA1 PRO 509 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 2vjaA1 MET 510 H 0.02 0.10 0.14 -0.55 8.47 8.18 2vjaA1 MET 510 HA -0.02 0.03 0.35 -0.75 4.52 4.12 2vjaA1 MET 510 HB2 0.04 0.05 0.09 -0.04 2.15 2.30 2vjaA1 MET 510 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 2vjaA1 MET 510 HG2 -0.07 -0.04 -0.40 -0.04 2.63 2.07 2vjaA1 MET 510 HG3 -0.11 0.00 -0.01 -0.04 2.56 2.40 2vjaA1 MET 510 HE3 0.04 0.02 -0.13 -0.04 2.10 1.99 2vjaA1 LYS 511 H -0.10 0.15 0.24 -0.55 8.42 8.16 2vjaA1 LYS 511 HA -0.14 0.16 0.84 -0.75 4.32 4.43 2vjaA1 LYS 511 HB2 -0.11 -0.13 0.09 -0.04 1.87 1.68 2vjaA1 LYS 511 HB3 -0.30 0.03 -0.01 -0.04 1.79 1.47 2vjaA1 LYS 511 HG2 -0.03 0.31 -0.35 -0.04 1.46 1.35 2vjaA1 LYS 511 HG3 0.01 -0.10 -0.06 -0.04 1.46 1.26 2vjaA1 LYS 511 HD2 -0.06 0.11 0.11 -0.04 1.69 1.81 2vjaA1 LYS 511 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 2vjaA1 LYS 511 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.89 2vjaA1 LYS 511 HE3 -0.11 0.03 0.04 -0.04 2.99 2.91 2vjaA1 VAL 512 H -0.24 0.17 0.17 -0.55 8.24 7.79 2vjaA1 VAL 512 HA -0.34 0.27 1.02 -0.75 4.13 4.33 2vjaA1 VAL 512 HB -0.13 -0.05 0.12 -0.04 2.12 2.02 2vjaA1 VAL 512 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 2vjaA1 VAL 512 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.79 2vjaA1 HIS 513 H -0.56 0.67 0.41 -0.55 8.41 8.39 2vjaA1 HIS 513 HA -0.22 0.16 0.83 -0.75 4.63 4.65 2vjaA1 HIS 513 HB2 -1.77 -0.01 -0.09 -0.04 3.26 1.35 2vjaA1 HIS 513 HB3 -0.32 -0.05 0.09 -0.04 3.20 2.88 2vjaA1 HIS 513 HD2 -0.20 -0.03 -0.20 -0.04 6.97 6.50 2vjaA1 HIS 513 HE1 -0.04 -0.01 -0.08 -0.04 7.75 7.58 2vjaA1 GLN 514 H 0.04 0.23 0.16 -0.55 8.47 8.36 2vjaA1 GLN 514 HA 0.13 0.33 0.84 -0.75 4.36 4.90 2vjaA1 GLN 514 HB2 0.04 -0.10 0.00 -0.04 2.15 2.05 2vjaA1 GLN 514 HB3 0.04 0.16 0.05 -0.04 2.02 2.23 2vjaA1 GLN 514 HG2 -0.01 0.12 -0.13 -0.04 2.40 2.34 2vjaA1 GLN 514 HG3 -0.02 -0.15 -0.45 -0.04 2.39 1.73 2vjaA1 GLN 514 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.84 2vjaA1 GLN 514 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 2vjaA1 ARG 515 H 0.22 0.57 0.20 -0.55 8.46 8.90 2vjaA1 ARG 515 HA 0.20 0.09 0.33 -0.75 4.34 4.21 2vjaA1 ARG 515 HB2 0.10 0.07 -0.00 -0.04 1.90 2.03 2vjaA1 ARG 515 HB3 0.10 -0.09 0.09 -0.04 1.80 1.86 2vjaA1 ARG 515 HG2 0.08 0.11 -0.01 -0.04 1.67 1.81 2vjaA1 ARG 515 HG3 0.07 -0.01 -0.23 -0.04 1.67 1.46 2vjaA1 ARG 515 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.12 2vjaA1 ARG 515 HD3 0.06 -0.06 -0.03 -0.04 3.22 3.15 2vjaA1 LEU 516 H 0.24 0.17 -0.10 -0.55 8.37 8.14 2vjaA1 LEU 516 HA -0.01 -0.01 0.29 -0.75 4.35 3.87 2vjaA1 LEU 516 HB2 -1.13 0.04 -0.06 -0.04 1.64 0.45 2vjaA1 LEU 516 HB3 -0.18 0.03 0.02 -0.04 1.64 1.47 2vjaA1 LEU 516 HG -0.14 -0.01 -0.27 -0.04 1.64 1.17 2vjaA1 LEU 516 HD13 -0.59 -0.02 -0.09 -0.04 0.93 0.19 2vjaA1 LEU 516 HD23 -0.33 0.00 -0.12 -0.04 0.89 0.40 2vjaA1 ARG 517 H -0.03 0.13 0.19 -0.55 8.46 8.20 2vjaA1 ARG 517 HA 0.04 -0.02 0.37 -0.75 4.34 3.97 2vjaA1 ARG 517 HB2 0.05 0.11 -0.19 -0.04 1.90 1.82 2vjaA1 ARG 517 HB3 0.11 -0.10 0.18 -0.04 1.80 1.95 2vjaA1 ARG 517 HG2 0.03 0.02 0.08 -0.04 1.67 1.75 2vjaA1 ARG 517 HG3 -0.07 -0.01 -0.01 -0.04 1.67 1.54 2vjaA1 ARG 517 HD2 0.14 0.05 0.00 -0.04 3.22 3.37 2vjaA1 ARG 517 HD3 0.12 -0.01 -0.04 -0.04 3.22 3.25 2vjaA1 VAL 518 H 0.07 0.45 -0.25 -0.55 8.24 7.96 2vjaA1 VAL 518 HA 0.11 0.12 0.28 -0.75 4.13 3.88 2vjaA1 VAL 518 HB 0.10 0.06 -0.03 -0.04 2.12 2.20 2vjaA1 VAL 518 HG13 0.06 0.02 0.02 -0.04 0.97 1.03 2vjaA1 VAL 518 HG23 0.08 0.01 -0.10 -0.04 0.95 0.90 2vjaA1 GLN 519 H 0.06 0.09 -0.13 -0.55 8.47 7.95 2vjaA1 GLN 519 HA 0.05 0.11 0.36 -0.75 4.36 4.12 2vjaA1 GLN 519 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 2vjaA1 GLN 519 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 2vjaA1 GLN 519 HG2 -0.03 0.02 -0.00 -0.04 2.40 2.35 2vjaA1 GLN 519 HG3 -0.03 0.02 -0.10 -0.04 2.39 2.24 2vjaA1 GLN 519 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.93 2vjaA1 GLN 519 HE22 -0.03 0.00 -0.00 -0.04 7.69 7.62 2vjaA1 MET 520 H 0.09 0.08 -0.13 -0.55 8.47 7.97 2vjaA1 MET 520 HA 0.09 0.10 0.43 -0.75 4.52 4.39 2vjaA1 MET 520 HB2 0.25 0.04 0.09 -0.04 2.15 2.49 2vjaA1 MET 520 HB3 0.50 0.02 0.01 -0.04 2.03 2.51 2vjaA1 MET 520 HG2 0.03 -0.08 0.05 -0.04 2.63 2.60 2vjaA1 MET 520 HG3 0.17 0.02 0.02 -0.04 2.56 2.72 2vjaA1 MET 520 HE3 -0.18 0.01 -0.11 -0.04 2.10 1.77 2vjaA1 CYS 521 H 0.21 0.52 -0.19 -0.55 8.50 8.49 2vjaA1 CYS 521 HA 0.42 -0.01 0.47 -0.75 4.58 4.71 2vjaA1 CYS 521 HB2 0.16 0.14 0.06 -0.04 2.97 3.29 2vjaA1 CYS 521 HB3 0.19 -0.01 0.03 -0.04 2.97 3.14 2vjaA1 VAL 522 H 0.17 0.54 -0.26 -0.55 8.24 8.14 2vjaA1 VAL 522 HA 0.13 0.06 0.48 -0.75 4.13 4.05 2vjaA1 VAL 522 HB 0.10 0.18 0.18 -0.04 2.12 2.54 2vjaA1 VAL 522 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 2vjaA1 VAL 522 HG23 0.09 0.07 0.03 -0.04 0.95 1.10 2vjaA1 PHE 523 H 0.25 0.34 -0.27 -0.55 8.34 8.12 2vjaA1 PHE 523 HA 0.04 -0.05 0.46 -0.75 4.62 4.32 2vjaA1 PHE 523 HB2 -0.12 -0.00 0.13 -0.04 3.15 3.12 2vjaA1 PHE 523 HB3 -0.14 0.32 0.26 -0.04 3.06 3.46 2vjaA1 PHE 523 HD2 -0.88 0.01 -0.06 -0.04 7.28 6.31 2vjaA1 PHE 523 HE2 -0.82 -0.00 -0.10 -0.04 7.38 6.41 2vjaA1 PHE 523 HZ -0.26 -0.04 -0.35 -0.04 7.32 6.62 2vjaA1 TRP 524 H 0.41 0.44 0.01 -0.55 7.97 8.29 2vjaA1 TRP 524 HA -0.09 0.04 0.51 -0.75 4.62 4.33 2vjaA1 TRP 524 HB2 0.17 -0.01 0.04 -0.04 3.23 3.38 2vjaA1 TRP 524 HB3 0.16 0.05 -0.02 -0.04 3.23 3.37 2vjaA1 TRP 524 HD1 0.33 0.03 -0.20 -0.04 7.22 7.33 2vjaA1 TRP 524 HE1 0.52 -0.04 -0.06 -0.04 10.20 10.59 2vjaA1 TRP 524 HE3 0.09 0.03 0.02 -0.04 7.59 7.70 2vjaA1 TRP 524 HZ2 -0.03 -0.04 0.00 -0.04 7.44 7.33 2vjaA1 TRP 524 HZ3 -0.41 0.02 -0.03 -0.04 7.13 6.67 2vjaA1 TRP 524 HH2 -0.09 0.01 -0.06 -0.04 7.19 7.00 2vjaA1 ASN 525 H 0.21 0.54 -0.19 -0.55 8.53 8.54 2vjaA1 ASN 525 HA 0.04 0.18 0.81 -0.75 4.76 5.03 2vjaA1 ASN 525 HB2 0.14 0.10 0.08 -0.04 2.88 3.16 2vjaA1 ASN 525 HB3 0.07 -0.04 0.03 -0.04 2.79 2.81 2vjaA1 ASN 525 HD21 0.17 0.08 0.02 -0.04 7.03 7.26 2vjaA1 ASN 525 HD22 0.18 -0.00 -0.07 -0.04 7.74 7.81 2vjaA1 GLN 526 H 0.06 0.34 -0.10 -0.55 8.47 8.22 2vjaA1 GLN 526 HA 0.01 0.24 1.10 -0.75 4.36 4.96 2vjaA1 GLN 526 HB2 0.09 0.09 0.19 -0.04 2.15 2.47 2vjaA1 GLN 526 HB3 0.06 -0.04 0.00 -0.04 2.02 2.00 2vjaA1 GLN 526 HG2 0.07 0.07 -0.12 -0.04 2.40 2.38 2vjaA1 GLN 526 HG3 0.09 -0.04 -0.20 -0.04 2.39 2.19 2vjaA1 GLN 526 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 2vjaA1 GLN 526 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 2vjaA1 PHE 527 H 0.10 0.37 0.22 -0.55 8.34 8.47 2vjaA1 PHE 527 HA -0.09 0.05 0.42 -0.75 4.62 4.26 2vjaA1 PHE 527 HB2 -0.05 -0.01 0.11 -0.04 3.15 3.16 2vjaA1 PHE 527 HB3 -0.26 0.05 0.23 -0.04 3.06 3.04 2vjaA1 PHE 527 HD2 -0.16 0.02 -0.05 -0.04 7.28 7.05 2vjaA1 PHE 527 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.31 2vjaA1 PHE 527 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.23 2vjaA1 LEU 528 H -0.47 0.75 0.12 -0.55 8.37 8.22 2vjaA1 LEU 528 HA -0.57 -0.05 0.34 -0.75 4.35 3.31 2vjaA1 LEU 528 HB2 -1.11 -0.00 0.06 -0.04 1.64 0.55 2vjaA1 LEU 528 HB3 -0.32 0.17 0.09 -0.04 1.64 1.53 2vjaA1 LEU 528 HG -0.17 -0.03 -0.21 -0.04 1.64 1.19 2vjaA1 LEU 528 HD13 -0.26 -0.04 0.02 -0.04 0.93 0.61 2vjaA1 LEU 528 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.67 2vjaA1 PRO 529 HA -0.06 0.01 0.37 -0.51 4.44 4.24 2vjaA1 PRO 529 HB2 -0.06 0.09 -0.04 -0.04 2.28 2.22 2vjaA1 PRO 529 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 2vjaA1 PRO 529 HG2 -0.03 0.21 -0.20 -0.04 2.03 1.98 2vjaA1 PRO 529 HG3 0.01 0.02 0.00 -0.04 2.03 2.02 2vjaA1 PRO 529 HD2 -0.11 -0.02 -0.82 -0.04 3.68 2.69 2vjaA1 PRO 529 HD3 -0.11 0.17 -0.10 -0.04 3.65 3.56 2vjaA1 LYS 530 H -0.16 0.50 -0.29 -0.55 8.42 7.92 2vjaA1 LYS 530 HA -0.10 -0.01 0.38 -0.75 4.32 3.84 2vjaA1 LYS 530 HB2 -0.08 0.13 0.15 -0.04 1.87 2.03 2vjaA1 LYS 530 HB3 -0.21 0.11 0.15 -0.04 1.79 1.80 2vjaA1 LYS 530 HG2 -0.09 -0.04 -0.10 -0.04 1.46 1.19 2vjaA1 LYS 530 HG3 -0.06 -0.05 0.05 -0.04 1.46 1.36 2vjaA1 LYS 530 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2vjaA1 LYS 530 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2vjaA1 LYS 530 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2vjaA1 LYS 530 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2vjaA1 LEU 531 H -0.44 0.61 -0.12 -0.55 8.37 7.87 2vjaA1 LEU 531 HA -0.27 0.01 0.44 -0.75 4.35 3.77 2vjaA1 LEU 531 HB2 -0.94 0.02 0.06 -0.04 1.64 0.74 2vjaA1 LEU 531 HB3 -0.48 0.11 0.16 -0.04 1.64 1.38 2vjaA1 LEU 531 HG -0.19 -0.03 -0.02 -0.04 1.64 1.36 2vjaA1 LEU 531 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 2vjaA1 LEU 531 HD23 -0.14 -0.03 -0.37 -0.04 0.89 0.31 2vjaA1 LEU 532 H -0.18 0.75 -0.04 -0.55 8.37 8.35 2vjaA1 LEU 532 HA -0.09 -0.08 0.52 -0.75 4.35 3.95 2vjaA1 LEU 532 HB2 -0.06 0.15 0.12 -0.04 1.64 1.81 2vjaA1 LEU 532 HB3 -0.03 0.00 0.04 -0.04 1.64 1.61 2vjaA1 LEU 532 HG -0.13 0.07 0.02 -0.04 1.64 1.56 2vjaA1 LEU 532 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 2vjaA1 LEU 532 HD23 -0.08 -0.01 0.07 -0.04 0.89 0.82 2vjaA1 ASN 533 H -0.09 0.52 -0.18 -0.55 8.53 8.23 2vjaA1 ASN 533 HA -0.03 0.04 0.49 -0.75 4.76 4.51 2vjaA1 ASN 533 HB2 -0.04 0.02 0.09 -0.04 2.88 2.91 2vjaA1 ASN 533 HB3 -0.06 0.09 0.10 -0.04 2.79 2.88 2vjaA1 ASN 533 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 2vjaA1 ASN 533 HD22 -0.03 0.03 -0.11 -0.04 7.74 7.59 2vjaA1 ALA 534 H -0.08 0.33 -0.28 -0.55 8.40 7.82 2vjaA1 ALA 534 HA -0.04 0.08 0.60 -0.75 4.34 4.24 2vjaA1 ALA 534 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 2vjaA1 THR 535 H -0.06 0.30 -0.29 -0.55 8.28 7.68 2vjaA1 THR 535 HA -0.03 0.22 0.74 -0.75 4.39 4.56 2vjaA1 THR 535 HB -0.03 -0.09 0.07 -0.04 4.32 4.24 2vjaA1 THR 535 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.95