============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 2 0.900 142.165 75.751 66.950 -99.200 -91.000 PHE 15 1.000 131.779 60.878 45.805 -99.200 -91.000 HIS 20 0.900 133.163 71.397 44.778 -99.200 -91.000 PHE 42 1.000 130.475 56.039 46.654 -99.200 -91.000 PHE 46 1.000 135.701 55.299 51.420 -99.200 -91.000 TYR 48 0.840 141.021 47.509 44.233 -99.200 -91.000 PHE 54 1.000 145.086 58.060 48.136 -99.200 -91.000 PHE 60 1.000 132.082 45.648 52.368 -99.200 -91.000 PHE 63 1.000 125.473 44.992 59.816 -99.200 -91.000 PHE 77 1.000 132.663 45.876 39.532 -99.200 -91.000 TRP 79 1.040 138.986 46.283 40.724 -99.200 -91.000 TRP6 79 1.020 137.142 47.641 41.300 -99.200 -91.000 PHE 91 1.000 138.316 41.512 59.881 -99.200 -91.000 PHE 108 1.000 118.897 42.252 74.156 -99.200 -91.000 TYR 119 0.840 140.359 42.436 67.965 -99.200 -91.000 TYR 124 0.840 143.032 43.266 60.137 -99.200 -91.000 PHE 138 1.000 118.719 50.203 61.806 -99.200 -91.000 TYR 141 0.840 113.012 42.604 66.911 -99.200 -91.000 PHE 152 1.000 123.817 60.862 68.188 -99.200 -91.000 TYR 175 0.840 113.385 61.317 41.059 -99.200 -91.000 TYR 181 0.840 113.715 51.651 59.127 -99.200 -91.000 PHE 186 1.000 115.832 64.755 58.199 -99.200 -91.000 HIS 217 0.900 127.164 69.193 48.150 -99.200 -91.000 TYR 222 0.840 126.599 66.534 38.870 -99.200 -91.000 PHE 224 1.000 126.109 55.673 39.107 -99.200 -91.000 HIS 229 0.900 138.520 49.044 33.662 -99.200 -91.000 PHE 234 1.000 130.640 59.474 31.947 -99.200 -91.000 PHE 265 1.000 135.656 71.345 7.549 -99.200 -91.000 PHE 266 1.000 139.956 78.680 11.967 -99.200 -91.000 PHE 288 1.000 136.431 65.780 9.363 -99.200 -91.000 PHE 302 1.000 133.025 57.389 17.915 -99.200 -91.000 TYR 304 0.840 126.179 56.829 17.162 -99.200 -91.000 TYR 316 0.840 135.489 49.997 -4.212 -99.200 -91.000 TRP 318 1.040 129.235 58.506 -2.679 -99.200 -91.000 TRP6 318 1.020 128.463 58.403 -0.468 -99.200 -91.000 PHE 322 1.000 134.878 54.960 4.573 -99.200 -91.000 TYR 337 0.840 120.381 49.247 14.720 -99.200 -91.000 HIS 346 0.900 124.677 55.165 22.383 -99.200 -91.000 PHE 357 1.000 142.303 54.387 15.610 -99.200 -91.000 PHE 379 1.000 120.831 65.536 20.716 -99.200 -91.000 PHE 382 1.000 125.931 62.010 23.101 -99.200 -91.000 TYR 389 0.840 137.305 63.231 25.710 -99.200 -91.000 PHE 399 1.000 130.554 66.323 16.721 -99.200 -91.000 PHE 406 1.000 110.524 67.120 1.410 -99.200 -91.000 HIS 410 0.900 111.099 79.304 7.765 -99.200 -91.000 HIS 416 0.900 115.786 74.881 18.910 -99.200 -91.000 TYR 427 0.840 117.262 66.843 -1.156 -99.200 -91.000 PHE 441 1.000 123.198 79.729 8.325 -99.200 -91.000 TRP 447 1.040 135.578 85.706 3.182 -99.200 -91.000 TRP6 447 1.020 135.948 83.854 1.743 -99.200 -91.000 HIS 448 0.900 131.122 81.957 5.917 -99.200 -91.000 PHE 455 1.000 125.960 69.059 -2.862 -99.200 -91.000 PHE 468 1.000 121.081 76.746 -7.174 -99.200 -91.000 PHE 471 1.000 116.919 79.811 -10.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvlB1 GLU 14 HA 0.03 -0.09 0.20 -0.75 4.29 3.67 3dvlB1 GLU 14 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 3dvlB1 GLU 14 HB3 0.06 0.02 0.16 -0.04 1.99 2.19 3dvlB1 GLU 14 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 3dvlB1 GLU 14 HG3 0.04 0.05 -0.02 -0.04 2.34 2.38 3dvlB1 HIS 15 H 0.05 0.09 0.04 -0.55 8.41 8.05 3dvlB1 HIS 15 HA 0.01 0.22 0.71 -0.75 4.63 4.81 3dvlB1 HIS 15 HB2 0.01 -0.04 0.15 -0.04 3.26 3.34 3dvlB1 HIS 15 HB3 0.01 -0.03 0.19 -0.04 3.20 3.33 3dvlB1 HIS 15 HD2 0.01 0.10 -0.35 -0.04 6.97 6.68 3dvlB1 HIS 15 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.66 3dvlB1 GLN 16 H 0.07 0.29 -0.44 -0.55 8.47 7.85 3dvlB1 GLN 16 HA 0.05 0.12 0.88 -0.75 4.36 4.66 3dvlB1 GLN 16 HB2 0.03 0.08 -0.05 -0.04 2.15 2.17 3dvlB1 GLN 16 HB3 0.02 -0.07 0.08 -0.04 2.02 2.01 3dvlB1 GLN 16 HG2 0.03 0.02 -0.07 -0.04 2.40 2.33 3dvlB1 GLN 16 HG3 0.03 -0.12 -0.33 -0.04 2.39 1.93 3dvlB1 GLN 16 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 3dvlB1 GLN 16 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 3dvlB1 ALA 17 H 0.03 0.02 0.11 -0.55 8.40 8.00 3dvlB1 ALA 17 HA 0.03 0.04 0.34 -0.75 4.34 3.99 3dvlB1 ALA 17 HB3 0.02 -0.02 0.15 -0.04 1.41 1.53 3dvlB1 ILE 18 H 0.03 0.09 0.15 -0.55 8.25 7.96 3dvlB1 ILE 18 HA 0.03 0.13 0.51 -0.75 4.18 4.10 3dvlB1 ILE 18 HB 0.04 -0.04 -0.03 -0.04 1.89 1.82 3dvlB1 ILE 18 HG12 0.03 -0.03 0.06 -0.04 1.49 1.50 3dvlB1 ILE 18 HG13 0.03 0.01 -0.06 -0.04 1.21 1.15 3dvlB1 ILE 18 HG23 0.03 0.02 -0.09 -0.04 0.93 0.86 3dvlB1 ILE 18 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 3dvlB1 ALA 19 H 0.02 0.22 0.19 -0.55 8.40 8.29 3dvlB1 ALA 19 HA 0.02 0.15 0.90 -0.75 4.34 4.65 3dvlB1 ALA 19 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3dvlB1 LYS 20 H 0.02 0.16 0.07 -0.55 8.42 8.12 3dvlB1 LYS 20 HA 0.04 0.15 0.90 -0.75 4.32 4.65 3dvlB1 LYS 20 HB2 0.04 -0.05 -0.27 -0.04 1.87 1.54 3dvlB1 LYS 20 HB3 0.06 -0.05 -0.67 -0.04 1.79 1.10 3dvlB1 LYS 20 HG2 0.06 0.07 -0.49 -0.04 1.46 1.06 3dvlB1 LYS 20 HG3 0.05 -0.16 -0.50 -0.04 1.46 0.80 3dvlB1 LYS 20 HD2 0.06 0.01 -0.10 -0.04 1.69 1.62 3dvlB1 LYS 20 HD3 0.07 0.03 -0.17 -0.04 1.68 1.57 3dvlB1 LYS 20 HE2 0.06 -0.05 -0.08 -0.04 2.99 2.87 3dvlB1 LYS 20 HE3 0.06 -0.13 -0.15 -0.04 2.99 2.73 3dvlB1 MET 21 H 0.05 0.66 0.06 -0.55 8.47 8.69 3dvlB1 MET 21 HA -0.09 0.09 0.70 -0.75 4.52 4.47 3dvlB1 MET 21 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.08 3dvlB1 MET 21 HB3 0.08 0.03 0.07 -0.04 2.03 2.17 3dvlB1 MET 21 HG2 0.04 0.02 -0.27 -0.04 2.63 2.38 3dvlB1 MET 21 HG3 -0.16 0.02 -0.01 -0.04 2.56 2.37 3dvlB1 MET 21 HE3 0.17 -0.01 -0.07 -0.04 2.10 2.14 3dvlB1 ARG 22 H -0.15 0.15 0.11 -0.55 8.46 8.02 3dvlB1 ARG 22 HA 0.10 0.11 0.67 -0.75 4.34 4.46 3dvlB1 ARG 22 HB2 0.08 0.07 0.08 -0.04 1.90 2.09 3dvlB1 ARG 22 HB3 0.14 -0.21 0.03 -0.04 1.80 1.72 3dvlB1 ARG 22 HG2 0.06 0.07 0.06 -0.04 1.67 1.82 3dvlB1 ARG 22 HG3 0.01 0.05 0.01 -0.04 1.67 1.69 3dvlB1 ARG 22 HD2 0.05 0.03 0.00 -0.04 3.22 3.25 3dvlB1 ARG 22 HD3 0.10 0.04 0.01 -0.04 3.22 3.33 3dvlB1 THR 23 H 0.16 -0.00 0.20 -0.55 8.28 8.09 3dvlB1 THR 23 HA 0.14 0.30 0.62 -0.75 4.39 4.69 3dvlB1 THR 23 HB -0.14 0.03 0.02 -0.04 4.32 4.20 3dvlB1 THR 23 HG23 0.05 0.03 -0.01 -0.04 1.22 1.24 3dvlB1 MET 24 H 0.11 -0.03 0.01 -0.55 8.47 8.00 3dvlB1 MET 24 HA 0.05 0.00 0.20 -0.75 4.52 4.02 3dvlB1 MET 24 HB2 -0.01 0.35 -0.11 -0.04 2.15 2.34 3dvlB1 MET 24 HB3 -0.04 -0.02 0.10 -0.04 2.03 2.03 3dvlB1 MET 24 HG2 0.27 0.05 -0.45 -0.04 2.63 2.46 3dvlB1 MET 24 HG3 -0.08 0.10 -0.14 -0.04 2.56 2.40 3dvlB1 MET 24 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 3dvlB1 ILE 25 H -0.02 -0.08 -0.72 -0.55 8.25 6.88 3dvlB1 ILE 25 HA -0.07 0.17 0.52 -0.75 4.18 4.04 3dvlB1 ILE 25 HB -0.13 -0.15 0.01 -0.04 1.89 1.57 3dvlB1 ILE 25 HG12 -0.27 -0.01 -0.05 -0.04 1.49 1.13 3dvlB1 ILE 25 HG13 -0.22 0.21 -0.19 -0.04 1.21 0.97 3dvlB1 ILE 25 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.66 3dvlB1 ILE 25 HD13 -0.93 -0.01 -0.11 -0.04 0.88 -0.21 3dvlB1 GLU 26 H -0.01 0.28 0.19 -0.55 8.60 8.51 3dvlB1 GLU 26 HA -0.00 0.01 0.31 -0.75 4.29 3.86 3dvlB1 GLU 26 HB2 -0.01 0.12 0.20 -0.04 2.09 2.36 3dvlB1 GLU 26 HB3 -0.07 -0.12 0.18 -0.04 1.99 1.94 3dvlB1 GLU 26 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 3dvlB1 GLU 26 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 3dvlB1 GLY 27 H 0.00 0.14 0.12 -0.55 8.43 8.15 3dvlB1 GLY 27 HA2 -0.03 0.02 0.40 -0.51 4.01 3.89 3dvlB1 GLY 27 HA3 -0.05 0.35 0.80 -0.51 4.01 4.60 3dvlB1 PHE 28 H 0.13 0.51 -0.60 -0.55 8.34 7.82 3dvlB1 PHE 28 HA -0.02 0.06 0.11 -0.75 4.62 4.01 3dvlB1 PHE 28 HB2 -0.01 0.02 -0.08 -0.04 3.15 3.04 3dvlB1 PHE 28 HB3 -0.03 0.00 -0.00 -0.04 3.06 2.99 3dvlB1 PHE 28 HD2 0.10 -0.03 -0.23 -0.04 7.28 7.08 3dvlB1 PHE 28 HE2 0.04 0.01 -0.18 -0.04 7.38 7.21 3dvlB1 PHE 28 HZ 0.03 0.05 -0.15 -0.04 7.32 7.21 3dvlB1 ASP 29 H 0.10 0.19 -0.22 -0.55 8.40 7.93 3dvlB1 ASP 29 HA 0.04 0.09 0.29 -0.75 4.63 4.29 3dvlB1 ASP 29 HB2 0.06 0.05 -0.05 -0.04 2.71 2.72 3dvlB1 ASP 29 HB3 0.07 0.16 -0.13 -0.04 2.70 2.75 3dvlB1 ASP 30 H -0.05 0.22 -0.42 -0.55 8.40 7.60 3dvlB1 ASP 30 HA 0.01 0.13 0.38 -0.75 4.63 4.40 3dvlB1 ASP 30 HB2 -0.08 0.08 0.09 -0.04 2.71 2.76 3dvlB1 ASP 30 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 3dvlB1 ILE 31 H -0.23 0.35 -0.11 -0.55 8.25 7.72 3dvlB1 ILE 31 HA -0.26 0.06 0.46 -0.75 4.18 3.69 3dvlB1 ILE 31 HB -0.48 0.06 0.04 -0.04 1.89 1.47 3dvlB1 ILE 31 HG12 -0.87 -0.01 -0.07 -0.04 1.49 0.51 3dvlB1 ILE 31 HG13 -0.35 0.03 -0.03 -0.04 1.21 0.82 3dvlB1 ILE 31 HG23 -0.24 0.00 -0.18 -0.04 0.93 0.48 3dvlB1 ILE 31 HD13 -0.20 -0.01 -0.21 -0.04 0.88 0.42 3dvlB1 SER 32 H -0.40 0.42 -0.23 -0.55 8.46 7.71 3dvlB1 SER 32 HA -0.21 0.14 0.59 -0.75 4.49 4.26 3dvlB1 SER 32 HB2 -0.05 0.15 0.02 -0.04 3.95 4.02 3dvlB1 SER 32 HB3 -0.60 -0.06 -0.04 -0.04 3.93 3.19 3dvlB1 HIS 33 H 0.08 0.20 -0.82 -0.55 8.41 7.32 3dvlB1 HIS 33 HA -0.03 0.05 0.26 -0.75 4.63 4.16 3dvlB1 HIS 33 HB2 0.01 0.24 -0.17 -0.04 3.26 3.31 3dvlB1 HIS 33 HB3 0.00 -0.04 0.16 -0.04 3.20 3.28 3dvlB1 HIS 33 HD2 -0.01 -0.07 -0.26 -0.04 6.97 6.59 3dvlB1 HIS 33 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.60 3dvlB1 GLY 34 H 0.05 0.49 -0.14 -0.55 8.43 8.28 3dvlB1 GLY 34 HA2 0.05 -0.07 0.25 -0.51 4.01 3.72 3dvlB1 GLY 34 HA3 0.06 0.26 0.85 -0.51 4.01 4.67 3dvlB1 GLY 35 H 0.07 0.44 -0.24 -0.55 8.43 8.15 3dvlB1 GLY 35 HA2 0.27 -0.18 0.21 -0.51 4.01 3.80 3dvlB1 GLY 35 HA3 0.15 0.36 0.72 -0.51 4.01 4.72 3dvlB1 LEU 36 H 0.20 0.14 0.10 -0.55 8.37 8.27 3dvlB1 LEU 36 HA 0.12 0.08 0.40 -0.75 4.35 4.20 3dvlB1 LEU 36 HB2 0.10 0.03 -0.03 -0.04 1.64 1.70 3dvlB1 LEU 36 HB3 0.01 0.09 -0.06 -0.04 1.64 1.64 3dvlB1 LEU 36 HG 0.06 -0.07 0.01 -0.04 1.64 1.59 3dvlB1 LEU 36 HD13 -0.47 0.01 -0.10 -0.04 0.93 0.33 3dvlB1 LEU 36 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.86 3dvlB1 PRO 37 HA 0.04 0.17 0.45 -0.51 4.44 4.59 3dvlB1 PRO 37 HB2 0.03 -0.08 0.04 -0.04 2.28 2.23 3dvlB1 PRO 37 HB3 0.03 0.08 0.01 -0.04 2.02 2.11 3dvlB1 PRO 37 HG2 0.03 -0.02 -0.01 -0.04 2.03 1.98 3dvlB1 PRO 37 HG3 0.04 0.12 -0.05 -0.04 2.03 2.10 3dvlB1 PRO 37 HD2 0.03 -0.00 0.10 -0.04 3.68 3.77 3dvlB1 PRO 37 HD3 0.06 0.14 0.18 -0.04 3.65 3.99 3dvlB1 ILE 38 H 0.03 0.52 0.35 -0.55 8.25 8.60 3dvlB1 ILE 38 HA 0.05 -0.03 0.34 -0.75 4.18 3.79 3dvlB1 ILE 38 HB 0.02 0.02 0.09 -0.04 1.89 1.98 3dvlB1 ILE 38 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.38 3dvlB1 ILE 38 HG13 0.02 -0.06 -0.07 -0.04 1.21 1.06 3dvlB1 ILE 38 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 3dvlB1 ILE 38 HD13 -0.00 0.15 -0.57 -0.04 0.88 0.42 3dvlB1 GLY 39 H 0.05 0.06 0.08 -0.55 8.43 8.07 3dvlB1 GLY 39 HA2 0.03 0.23 -0.19 -0.51 4.01 3.56 3dvlB1 GLY 39 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 3dvlB1 ARG 40 H 0.03 0.30 -0.35 -0.55 8.46 7.89 3dvlB1 ARG 40 HA 0.02 0.15 0.89 -0.75 4.34 4.64 3dvlB1 ARG 40 HB2 0.02 0.12 -0.06 -0.04 1.90 1.94 3dvlB1 ARG 40 HB3 0.02 -0.18 0.11 -0.04 1.80 1.71 3dvlB1 ARG 40 HG2 0.02 0.01 -0.07 -0.04 1.67 1.59 3dvlB1 ARG 40 HG3 0.02 0.22 -0.34 -0.04 1.67 1.53 3dvlB1 ARG 40 HD2 0.03 0.02 -0.07 -0.04 3.22 3.15 3dvlB1 ARG 40 HD3 0.02 -0.12 -0.01 -0.04 3.22 3.07 3dvlB1 SER 41 H 0.01 0.10 0.19 -0.55 8.46 8.22 3dvlB1 SER 41 HA -0.00 0.41 1.22 -0.75 4.49 5.37 3dvlB1 SER 41 HB2 0.00 -0.08 -0.14 -0.04 3.95 3.68 3dvlB1 SER 41 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 3dvlB1 THR 42 H -0.05 0.70 0.33 -0.55 8.28 8.70 3dvlB1 THR 42 HA -0.04 0.16 0.99 -0.75 4.39 4.75 3dvlB1 THR 42 HB -0.12 0.04 0.17 -0.04 4.32 4.37 3dvlB1 THR 42 HG23 -0.09 -0.04 -0.30 -0.04 1.22 0.75 3dvlB1 LEU 43 H -0.05 1.01 0.42 -0.55 8.37 9.20 3dvlB1 LEU 43 HA -0.04 0.13 0.86 -0.75 4.35 4.54 3dvlB1 LEU 43 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 3dvlB1 LEU 43 HB3 -0.05 0.05 0.21 -0.04 1.64 1.81 3dvlB1 LEU 43 HG -0.04 0.00 -0.23 -0.04 1.64 1.34 3dvlB1 LEU 43 HD13 0.01 0.03 -0.11 -0.04 0.93 0.83 3dvlB1 LEU 43 HD23 -0.01 -0.03 -0.22 -0.04 0.89 0.59 3dvlB1 VAL 44 H -0.08 0.83 0.39 -0.55 8.24 8.83 3dvlB1 VAL 44 HA -0.18 0.39 1.04 -0.75 4.13 4.63 3dvlB1 VAL 44 HB -0.19 -0.07 0.09 -0.04 2.12 1.91 3dvlB1 VAL 44 HG13 -0.36 -0.03 -0.18 -0.04 0.97 0.35 3dvlB1 VAL 44 HG23 -0.49 0.02 -0.26 -0.04 0.95 0.18 3dvlB1 SER 45 H -0.08 0.65 0.38 -0.55 8.46 8.86 3dvlB1 SER 45 HA -0.03 0.25 1.39 -0.75 4.49 5.34 3dvlB1 SER 45 HB2 -0.01 -0.03 -0.14 -0.04 3.95 3.73 3dvlB1 SER 45 HB3 -0.02 -0.18 -0.09 -0.04 3.93 3.60 3dvlB1 GLY 46 H -0.01 0.51 0.39 -0.55 8.43 8.77 3dvlB1 GLY 46 HA2 -0.03 0.16 0.48 -0.51 4.01 4.11 3dvlB1 GLY 46 HA3 -0.00 0.12 0.52 -0.51 4.01 4.13 3dvlB1 THR 47 H -0.02 0.21 0.14 -0.55 8.28 8.06 3dvlB1 THR 47 HA -0.01 0.20 0.63 -0.75 4.39 4.45 3dvlB1 THR 47 HB -0.02 0.03 0.08 -0.04 4.32 4.36 3dvlB1 THR 47 HG23 -0.04 -0.01 -0.28 -0.04 1.22 0.84 3dvlB1 SER 48 H -0.00 0.18 0.19 -0.55 8.46 8.29 3dvlB1 SER 48 HA 0.02 -0.06 0.44 -0.75 4.49 4.14 3dvlB1 SER 48 HB2 0.01 0.02 0.18 -0.04 3.95 4.11 3dvlB1 SER 48 HB3 0.00 0.04 0.15 -0.04 3.93 4.09 3dvlB1 GLY 49 H 0.03 0.03 0.20 -0.55 8.43 8.15 3dvlB1 GLY 49 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 3dvlB1 GLY 49 HA3 0.03 0.19 0.45 -0.51 4.01 4.17 3dvlB1 THR 50 H 0.05 0.28 -0.13 -0.55 8.28 7.93 3dvlB1 THR 50 HA 0.06 0.24 0.47 -0.75 4.39 4.41 3dvlB1 THR 50 HB 0.11 -0.02 -0.14 -0.04 4.32 4.22 3dvlB1 THR 50 HG23 0.02 0.06 -0.26 -0.04 1.22 0.99 3dvlB1 GLY 51 H 0.09 -0.01 -0.31 -0.55 8.43 7.65 3dvlB1 GLY 51 HA2 0.13 0.03 0.20 -0.51 4.01 3.86 3dvlB1 GLY 51 HA3 0.21 0.36 0.70 -0.51 4.01 4.76 3dvlB1 LYS 52 H 0.07 0.18 -0.33 -0.55 8.42 7.79 3dvlB1 LYS 52 HA 0.01 0.13 0.24 -0.75 4.32 3.94 3dvlB1 LYS 52 HB2 0.06 -0.18 0.02 -0.04 1.87 1.72 3dvlB1 LYS 52 HB3 0.04 0.02 -0.07 -0.04 1.79 1.74 3dvlB1 LYS 52 HG2 -0.02 0.19 -0.07 -0.04 1.46 1.52 3dvlB1 LYS 52 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.29 3dvlB1 LYS 52 HD2 0.02 -0.14 -0.05 -0.04 1.69 1.48 3dvlB1 LYS 52 HD3 0.00 0.26 0.25 -0.04 1.68 2.15 3dvlB1 LYS 52 HE2 0.02 0.24 -0.29 -0.04 2.99 2.92 3dvlB1 LYS 52 HE3 0.04 -0.22 -0.07 -0.04 2.99 2.70 3dvlB1 THR 53 H 0.09 0.03 -0.25 -0.55 8.28 7.61 3dvlB1 THR 53 HA 0.18 0.04 0.30 -0.75 4.39 4.16 3dvlB1 THR 53 HB 0.10 0.00 0.02 -0.04 4.32 4.41 3dvlB1 THR 53 HG23 0.16 0.02 -0.09 -0.04 1.22 1.27 3dvlB1 LEU 54 H 0.09 0.05 -0.19 -0.55 8.37 7.78 3dvlB1 LEU 54 HA -0.00 0.01 0.29 -0.75 4.35 3.89 3dvlB1 LEU 54 HB2 0.01 -0.05 0.07 -0.04 1.64 1.62 3dvlB1 LEU 54 HB3 0.05 0.14 0.11 -0.04 1.64 1.90 3dvlB1 LEU 54 HG -0.13 -0.01 -0.20 -0.04 1.64 1.25 3dvlB1 LEU 54 HD13 -0.81 -0.00 -0.01 -0.04 0.93 0.07 3dvlB1 LEU 54 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 3dvlB1 PHE 55 H 0.18 0.44 -0.24 -0.55 8.34 8.17 3dvlB1 PHE 55 HA -0.08 0.02 0.32 -0.75 4.62 4.12 3dvlB1 PHE 55 HB2 -0.11 -0.05 -0.08 -0.04 3.15 2.87 3dvlB1 PHE 55 HB3 -0.07 0.08 0.01 -0.04 3.06 3.05 3dvlB1 PHE 55 HD2 -0.22 -0.00 -0.30 -0.04 7.28 6.72 3dvlB1 PHE 55 HE2 -0.51 0.03 -0.14 -0.04 7.38 6.71 3dvlB1 PHE 55 HZ -1.76 0.03 -0.13 -0.04 7.32 5.42 3dvlB1 SER 56 H 0.25 0.48 -0.10 -0.55 8.46 8.55 3dvlB1 SER 56 HA 0.26 0.09 0.40 -0.75 4.49 4.50 3dvlB1 SER 56 HB2 0.31 -0.02 -0.03 -0.04 3.95 4.17 3dvlB1 SER 56 HB3 0.21 -0.03 -0.02 -0.04 3.93 4.05 3dvlB1 ILE 57 H 0.09 0.44 -0.20 -0.55 8.25 8.02 3dvlB1 ILE 57 HA -0.09 0.06 0.54 -0.75 4.18 3.94 3dvlB1 ILE 57 HB 0.01 0.10 0.13 -0.04 1.89 2.09 3dvlB1 ILE 57 HG12 -0.13 0.09 -0.06 -0.04 1.49 1.35 3dvlB1 ILE 57 HG13 -0.17 -0.02 -0.06 -0.04 1.21 0.92 3dvlB1 ILE 57 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 3dvlB1 ILE 57 HD13 -1.04 -0.01 -0.10 -0.04 0.88 -0.31 3dvlB1 GLN 58 H -0.01 0.70 0.05 -0.55 8.47 8.67 3dvlB1 GLN 58 HA -0.21 -0.01 0.31 -0.75 4.36 3.69 3dvlB1 GLN 58 HB2 -0.04 0.02 0.13 -0.04 2.15 2.22 3dvlB1 GLN 58 HB3 -0.22 0.07 0.03 -0.04 2.02 1.86 3dvlB1 GLN 58 HG2 -0.19 0.06 -0.03 -0.04 2.40 2.20 3dvlB1 GLN 58 HG3 -0.33 0.01 0.05 -0.04 2.39 2.08 3dvlB1 GLN 58 HE21 -0.02 0.11 0.11 -0.04 6.97 7.13 3dvlB1 GLN 58 HE22 -0.09 0.01 0.02 -0.04 7.69 7.59 3dvlB1 PHE 59 H 0.06 0.16 -0.80 -0.55 8.34 7.20 3dvlB1 PHE 59 HA -0.22 0.09 0.43 -0.75 4.62 4.16 3dvlB1 PHE 59 HB2 -0.32 -0.02 0.03 -0.04 3.15 2.79 3dvlB1 PHE 59 HB3 -0.05 0.06 0.08 -0.04 3.06 3.11 3dvlB1 PHE 59 HD2 -0.06 -0.04 -0.08 -0.04 7.28 7.06 3dvlB1 PHE 59 HE2 -0.00 0.06 -0.10 -0.04 7.38 7.30 3dvlB1 PHE 59 HZ 0.00 0.08 -0.11 -0.04 7.32 7.25 3dvlB1 LEU 60 H 0.05 0.25 -0.25 -0.55 8.37 7.87 3dvlB1 LEU 60 HA -0.29 0.12 0.42 -0.75 4.35 3.85 3dvlB1 LEU 60 HB2 0.01 -0.01 0.17 -0.04 1.64 1.77 3dvlB1 LEU 60 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 3dvlB1 LEU 60 HG 0.27 0.24 0.01 -0.04 1.64 2.12 3dvlB1 LEU 60 HD13 0.22 -0.03 -0.30 -0.04 0.93 0.77 3dvlB1 LEU 60 HD23 0.02 -0.01 -0.33 -0.04 0.89 0.54 3dvlB1 TYR 61 H 0.00 0.70 0.02 -0.55 8.29 8.46 3dvlB1 TYR 61 HA -0.19 -0.02 0.29 -0.75 4.56 3.88 3dvlB1 TYR 61 HB2 -0.23 -0.06 -0.01 -0.04 3.06 2.72 3dvlB1 TYR 61 HB3 -0.47 0.00 0.07 -0.04 2.98 2.54 3dvlB1 TYR 61 HD2 -0.43 -0.00 -0.17 -0.04 7.15 6.50 3dvlB1 TYR 61 HE2 -0.36 -0.02 -0.11 -0.04 6.85 6.32 3dvlB1 ASN 62 H -0.11 0.43 -0.12 -0.55 8.53 8.19 3dvlB1 ASN 62 HA -0.23 -0.05 0.24 -0.75 4.76 3.97 3dvlB1 ASN 62 HB2 -0.12 0.20 0.08 -0.04 2.88 3.00 3dvlB1 ASN 62 HB3 -0.09 -0.04 -0.12 -0.04 2.79 2.50 3dvlB1 ASN 62 HD21 -0.28 -0.06 -0.01 -0.04 7.03 6.64 3dvlB1 ASN 62 HD22 -0.13 -0.18 0.02 -0.04 7.74 7.41 3dvlB1 GLY 63 H -0.21 0.23 -0.75 -0.55 8.43 7.15 3dvlB1 GLY 63 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 3dvlB1 GLY 63 HA3 -0.18 0.10 0.31 -0.51 4.01 3.73 3dvlB1 ILE 64 H -0.20 0.51 0.02 -0.55 8.25 8.03 3dvlB1 ILE 64 HA -0.11 0.03 0.39 -0.75 4.18 3.73 3dvlB1 ILE 64 HB -0.28 0.03 0.20 -0.04 1.89 1.79 3dvlB1 ILE 64 HG12 -0.08 0.06 -0.04 -0.04 1.49 1.38 3dvlB1 ILE 64 HG13 -0.12 0.16 0.05 -0.04 1.21 1.26 3dvlB1 ILE 64 HG23 -0.19 -0.03 -0.12 -0.04 0.93 0.56 3dvlB1 ILE 64 HD13 -0.07 -0.06 -0.24 -0.04 0.88 0.47 3dvlB1 ILE 65 H -0.47 0.42 0.03 -0.55 8.25 7.67 3dvlB1 ILE 65 HA -0.27 -0.00 0.27 -0.75 4.18 3.42 3dvlB1 ILE 65 HB -0.50 0.05 -0.06 -0.04 1.89 1.34 3dvlB1 ILE 65 HG12 -1.33 0.05 -0.02 -0.04 1.49 0.15 3dvlB1 ILE 65 HG13 -0.89 -0.05 -0.02 -0.04 1.21 0.21 3dvlB1 ILE 65 HG23 -0.24 -0.01 0.04 -0.04 0.93 0.68 3dvlB1 ILE 65 HD13 -0.36 -0.03 -0.05 -0.04 0.88 0.40 3dvlB1 GLU 66 H -0.28 0.26 -0.61 -0.55 8.60 7.42 3dvlB1 GLU 66 HA -0.40 0.22 1.26 -0.75 4.29 4.62 3dvlB1 GLU 66 HB2 -0.76 0.26 -0.01 -0.04 2.09 1.54 3dvlB1 GLU 66 HB3 -1.28 -0.10 0.03 -0.04 1.99 0.60 3dvlB1 GLU 66 HG2 -0.32 -0.04 -0.45 -0.04 2.34 1.49 3dvlB1 GLU 66 HG3 -0.31 -0.07 -0.09 -0.04 2.34 1.83 3dvlB1 PHE 67 H -0.12 0.27 0.26 -0.55 8.34 8.20 3dvlB1 PHE 67 HA -0.06 0.13 0.81 -0.75 4.62 4.74 3dvlB1 PHE 67 HB2 -0.09 0.07 0.07 -0.04 3.15 3.16 3dvlB1 PHE 67 HB3 -0.06 -0.04 0.15 -0.04 3.06 3.08 3dvlB1 PHE 67 HD2 -0.08 0.04 0.02 -0.04 7.28 7.22 3dvlB1 PHE 67 HE2 -0.05 -0.02 -0.12 -0.04 7.38 7.15 3dvlB1 PHE 67 HZ -0.03 -0.13 -0.08 -0.04 7.32 7.04 3dvlB1 ASP 68 H -0.06 0.28 0.32 -0.55 8.40 8.38 3dvlB1 ASP 68 HA -0.05 0.04 0.42 -0.75 4.63 4.28 3dvlB1 ASP 68 HB2 -0.04 -0.06 -0.08 -0.04 2.71 2.49 3dvlB1 ASP 68 HB3 -0.00 0.13 0.07 -0.04 2.70 2.86 3dvlB1 GLU 69 H 0.00 0.32 -0.16 -0.55 8.60 8.22 3dvlB1 GLU 69 HA -0.01 0.21 0.77 -0.75 4.29 4.51 3dvlB1 GLU 69 HB2 -0.04 -0.10 0.05 -0.04 2.09 1.96 3dvlB1 GLU 69 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 3dvlB1 GLU 69 HG2 -0.00 0.10 -0.08 -0.04 2.34 2.31 3dvlB1 GLU 69 HG3 0.11 -0.07 -0.26 -0.04 2.34 2.07 3dvlB1 PRO 70 HA -0.02 0.07 0.59 -0.51 4.44 4.57 3dvlB1 PRO 70 HB2 0.06 -0.09 -0.12 -0.04 2.28 2.09 3dvlB1 PRO 70 HB3 0.05 0.01 0.24 -0.04 2.02 2.29 3dvlB1 PRO 70 HG2 0.04 0.34 0.10 -0.04 2.03 2.47 3dvlB1 PRO 70 HG3 0.02 -0.05 0.10 -0.04 2.03 2.06 3dvlB1 PRO 70 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 3dvlB1 PRO 70 HD3 -0.00 0.24 0.34 -0.04 3.65 4.19 3dvlB1 GLY 71 H -0.01 0.68 0.48 -0.55 8.43 9.03 3dvlB1 GLY 71 HA2 0.00 0.22 1.09 -0.51 4.01 4.81 3dvlB1 GLY 71 HA3 -0.02 -0.07 0.31 -0.51 4.01 3.72 3dvlB1 VAL 72 H 0.05 0.70 0.39 -0.55 8.24 8.83 3dvlB1 VAL 72 HA 0.02 0.24 1.09 -0.75 4.13 4.73 3dvlB1 VAL 72 HB 0.06 -0.02 0.13 -0.04 2.12 2.25 3dvlB1 VAL 72 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 3dvlB1 VAL 72 HG23 0.10 0.02 -0.26 -0.04 0.95 0.77 3dvlB1 PHE 73 H 0.01 0.60 0.26 -0.55 8.34 8.66 3dvlB1 PHE 73 HA -0.03 0.20 1.00 -0.75 4.62 5.04 3dvlB1 PHE 73 HB2 -0.03 0.05 -0.10 -0.04 3.15 3.03 3dvlB1 PHE 73 HB3 -0.10 -0.07 0.08 -0.04 3.06 2.92 3dvlB1 PHE 73 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 3dvlB1 PHE 73 HE2 0.02 -0.07 -0.21 -0.04 7.38 7.08 3dvlB1 PHE 73 HZ 0.03 -0.12 -0.11 -0.04 7.32 7.08 3dvlB1 VAL 74 H -0.44 0.69 0.33 -0.55 8.24 8.27 3dvlB1 VAL 74 HA -0.37 0.23 0.85 -0.75 4.13 4.09 3dvlB1 VAL 74 HB -0.30 -0.14 0.20 -0.04 2.12 1.85 3dvlB1 VAL 74 HG13 -0.54 0.02 -0.17 -0.04 0.97 0.24 3dvlB1 VAL 74 HG23 -0.14 0.03 -0.11 -0.04 0.95 0.69 3dvlB1 THR 75 H -0.36 0.42 0.19 -0.55 8.28 7.98 3dvlB1 THR 75 HA -0.31 0.09 1.00 -0.75 4.39 4.42 3dvlB1 THR 75 HB 0.06 -0.00 -0.14 -0.04 4.32 4.19 3dvlB1 THR 75 HG23 -0.07 -0.00 -0.06 -0.04 1.22 1.05 3dvlB1 PHE 76 H 0.05 0.24 0.22 -0.55 8.34 8.30 3dvlB1 PHE 76 HA -0.07 0.23 0.70 -0.75 4.62 4.73 3dvlB1 PHE 76 HB2 -0.08 0.09 0.07 -0.04 3.15 3.18 3dvlB1 PHE 76 HB3 -0.08 0.03 -0.05 -0.04 3.06 2.92 3dvlB1 PHE 76 HD2 -0.10 0.16 -0.21 -0.04 7.28 7.09 3dvlB1 PHE 76 HE2 -0.10 -0.03 -0.14 -0.04 7.38 7.07 3dvlB1 PHE 76 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 3dvlB1 GLU 77 H 0.08 -0.13 0.09 -0.55 8.60 8.09 3dvlB1 GLU 77 HA 0.05 0.35 1.05 -0.75 4.29 4.99 3dvlB1 GLU 77 HB2 0.06 -0.06 -0.03 -0.04 2.09 2.02 3dvlB1 GLU 77 HB3 0.05 -0.08 0.04 -0.04 1.99 1.96 3dvlB1 GLU 77 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 3dvlB1 GLU 77 HG3 0.03 0.17 0.07 -0.04 2.34 2.56 3dvlB1 GLU 78 H 0.06 -0.05 0.10 -0.55 8.60 8.17 3dvlB1 GLU 78 HA 0.04 0.12 0.44 -0.75 4.29 4.13 3dvlB1 GLU 78 HB2 0.10 -0.05 0.04 -0.04 2.09 2.14 3dvlB1 GLU 78 HB3 0.07 0.03 -0.03 -0.04 1.99 2.02 3dvlB1 GLU 78 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 3dvlB1 GLU 78 HG3 0.06 -0.04 0.01 -0.04 2.34 2.34 3dvlB1 THR 79 H 0.03 0.08 0.19 -0.55 8.28 8.02 3dvlB1 THR 79 HA 0.01 0.31 0.67 -0.75 4.39 4.63 3dvlB1 THR 79 HB 0.02 0.04 0.19 -0.04 4.32 4.53 3dvlB1 THR 79 HG23 0.01 -0.26 0.00 -0.04 1.22 0.93 3dvlB1 PRO 80 HA 0.02 0.05 0.36 -0.51 4.44 4.36 3dvlB1 PRO 80 HB2 0.00 0.05 0.06 -0.04 2.28 2.34 3dvlB1 PRO 80 HB3 -0.01 0.09 0.07 -0.04 2.02 2.13 3dvlB1 PRO 80 HG2 -0.03 0.13 0.10 -0.04 2.03 2.19 3dvlB1 PRO 80 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 3dvlB1 PRO 80 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 3dvlB1 PRO 80 HD3 -0.01 0.24 0.24 -0.04 3.65 4.08 3dvlB1 GLN 81 H 0.01 0.15 -0.24 -0.55 8.47 7.84 3dvlB1 GLN 81 HA 0.01 0.12 0.38 -0.75 4.36 4.12 3dvlB1 GLN 81 HB2 0.01 0.03 -0.06 -0.04 2.15 2.09 3dvlB1 GLN 81 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 3dvlB1 GLN 81 HG2 0.01 -0.08 0.05 -0.04 2.40 2.33 3dvlB1 GLN 81 HG3 0.01 0.10 0.03 -0.04 2.39 2.48 3dvlB1 GLN 81 HE21 0.02 0.06 0.00 -0.04 6.97 7.01 3dvlB1 GLN 81 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 3dvlB1 ASP 82 H 0.01 0.04 -0.20 -0.55 8.40 7.71 3dvlB1 ASP 82 HA 0.00 0.07 0.44 -0.75 4.63 4.38 3dvlB1 ASP 82 HB2 0.02 -0.04 0.22 -0.04 2.71 2.87 3dvlB1 ASP 82 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 3dvlB1 ILE 83 H 0.03 0.74 -0.03 -0.55 8.25 8.43 3dvlB1 ILE 83 HA 0.00 -0.04 0.30 -0.75 4.18 3.70 3dvlB1 ILE 83 HB 0.00 0.10 0.02 -0.04 1.89 1.97 3dvlB1 ILE 83 HG12 0.22 -0.01 -0.12 -0.04 1.49 1.54 3dvlB1 ILE 83 HG13 0.09 -0.10 -0.10 -0.04 1.21 1.07 3dvlB1 ILE 83 HG23 -0.27 -0.00 -0.14 -0.04 0.93 0.47 3dvlB1 ILE 83 HD13 0.14 0.05 -0.55 -0.04 0.88 0.47 3dvlB1 ILE 84 H -0.00 0.51 -0.41 -0.55 8.25 7.80 3dvlB1 ILE 84 HA 0.00 0.01 0.55 -0.75 4.18 3.99 3dvlB1 ILE 84 HB 0.01 0.17 0.19 -0.04 1.89 2.22 3dvlB1 ILE 84 HG12 0.01 -0.15 -0.04 -0.04 1.49 1.27 3dvlB1 ILE 84 HG13 -0.00 0.08 0.02 -0.04 1.21 1.26 3dvlB1 ILE 84 HG23 0.02 -0.06 -0.08 -0.04 0.93 0.78 3dvlB1 ILE 84 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3dvlB1 LYS 85 H -0.00 0.65 0.12 -0.55 8.42 8.63 3dvlB1 LYS 85 HA -0.02 0.02 0.46 -0.75 4.32 4.03 3dvlB1 LYS 85 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 3dvlB1 LYS 85 HB3 -0.01 -0.00 0.23 -0.04 1.79 1.96 3dvlB1 LYS 85 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 3dvlB1 LYS 85 HG3 -0.03 0.01 -0.25 -0.04 1.46 1.14 3dvlB1 LYS 85 HD2 -0.04 -0.00 0.07 -0.04 1.69 1.68 3dvlB1 LYS 85 HD3 -0.02 -0.00 0.06 -0.04 1.68 1.68 3dvlB1 LYS 85 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3dvlB1 LYS 85 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 3dvlB1 ASN 86 H -0.01 0.67 -0.09 -0.55 8.53 8.55 3dvlB1 ASN 86 HA -0.07 0.07 0.50 -0.75 4.76 4.50 3dvlB1 ASN 86 HB2 0.01 0.09 0.07 -0.04 2.88 3.02 3dvlB1 ASN 86 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.70 3dvlB1 ASN 86 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.89 3dvlB1 ASN 86 HD22 0.03 -0.05 -0.14 -0.04 7.74 7.54 3dvlB1 ALA 87 H 0.01 0.42 -0.17 -0.55 8.40 8.10 3dvlB1 ALA 87 HA 0.15 -0.01 0.33 -0.75 4.34 4.05 3dvlB1 ALA 87 HB3 0.13 0.02 0.13 -0.04 1.41 1.65 3dvlB1 ARG 88 H -0.08 0.31 -0.71 -0.55 8.46 7.43 3dvlB1 ARG 88 HA -0.10 -0.04 0.46 -0.75 4.34 3.91 3dvlB1 ARG 88 HB2 -0.10 0.30 0.15 -0.04 1.90 2.21 3dvlB1 ARG 88 HB3 -0.09 -0.04 0.07 -0.04 1.80 1.69 3dvlB1 ARG 88 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 3dvlB1 ARG 88 HG3 -0.02 0.18 0.12 -0.04 1.67 1.90 3dvlB1 ARG 88 HD2 -0.03 0.03 0.07 -0.04 3.22 3.24 3dvlB1 ARG 88 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 3dvlB1 SER 89 H -0.33 0.58 -0.23 -0.55 8.46 7.93 3dvlB1 SER 89 HA -0.44 0.02 0.39 -0.75 4.49 3.70 3dvlB1 SER 89 HB2 -0.46 0.02 0.20 -0.04 3.95 3.67 3dvlB1 SER 89 HB3 -1.32 -0.02 0.06 -0.04 3.93 2.62 3dvlB1 PHE 90 H -0.76 0.36 -0.44 -0.55 8.34 6.95 3dvlB1 PHE 90 HA -0.65 0.40 0.94 -0.75 4.62 4.56 3dvlB1 PHE 90 HB2 -3.08 -0.00 -0.01 -0.04 3.15 0.02 3dvlB1 PHE 90 HB3 -1.89 0.01 0.04 -0.04 3.06 1.17 3dvlB1 PHE 90 HD2 -0.50 -0.00 -0.10 -0.04 7.28 6.64 3dvlB1 PHE 90 HE2 -0.14 0.02 -0.10 -0.04 7.38 7.12 3dvlB1 PHE 90 HZ -0.09 -0.08 -0.09 -0.04 7.32 7.02 3dvlB1 GLY 91 H -0.43 0.52 -0.39 -0.55 8.43 7.58 3dvlB1 GLY 91 HA2 -0.10 0.00 0.32 -0.51 4.01 3.73 3dvlB1 GLY 91 HA3 -0.06 0.04 0.42 -0.51 4.01 3.89 3dvlB1 TRP 92 H -0.07 0.25 -0.02 -0.55 7.97 7.58 3dvlB1 TRP 92 HA 0.04 0.19 0.84 -0.75 4.62 4.94 3dvlB1 TRP 92 HB2 -0.20 -0.05 -0.04 -0.04 3.23 2.90 3dvlB1 TRP 92 HB3 -0.48 -0.04 -0.12 -0.04 3.23 2.56 3dvlB1 TRP 92 HD1 -0.03 0.52 -0.29 -0.04 7.22 7.39 3dvlB1 TRP 92 HE1 0.04 -0.03 0.01 -0.04 10.20 10.19 3dvlB1 TRP 92 HE3 -0.33 -0.10 -0.09 -0.04 7.59 7.03 3dvlB1 TRP 92 HZ2 -0.02 0.08 -0.16 -0.04 7.44 7.30 3dvlB1 TRP 92 HZ3 -0.40 -0.11 -0.07 -0.04 7.13 6.51 3dvlB1 TRP 92 HH2 -0.32 -0.09 -0.13 -0.04 7.19 6.61 3dvlB1 ASP 93 H 0.28 0.26 0.02 -0.55 8.40 8.42 3dvlB1 ASP 93 HA 0.12 0.13 0.79 -0.75 4.63 4.91 3dvlB1 ASP 93 HB2 0.10 0.11 0.03 -0.04 2.71 2.91 3dvlB1 ASP 93 HB3 0.11 0.07 0.18 -0.04 2.70 3.02 3dvlB1 LEU 94 H 0.11 0.32 0.15 -0.55 8.37 8.41 3dvlB1 LEU 94 HA 0.12 0.15 0.46 -0.75 4.35 4.32 3dvlB1 LEU 94 HB2 0.04 -0.03 0.11 -0.04 1.64 1.72 3dvlB1 LEU 94 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 3dvlB1 LEU 94 HG 0.13 0.13 -0.03 -0.04 1.64 1.83 3dvlB1 LEU 94 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 3dvlB1 LEU 94 HD23 0.21 0.01 -0.21 -0.04 0.89 0.86 3dvlB1 ALA 95 H 0.05 0.11 -0.01 -0.55 8.40 8.01 3dvlB1 ALA 95 HA 0.04 0.07 0.30 -0.75 4.34 4.00 3dvlB1 ALA 95 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 3dvlB1 LYS 96 H 0.06 0.05 -0.51 -0.55 8.42 7.46 3dvlB1 LYS 96 HA 0.04 0.08 0.41 -0.75 4.32 4.09 3dvlB1 LYS 96 HB2 0.04 -0.04 0.05 -0.04 1.87 1.88 3dvlB1 LYS 96 HB3 0.06 0.15 0.08 -0.04 1.79 2.04 3dvlB1 LYS 96 HG2 0.02 0.05 -0.24 -0.04 1.46 1.25 3dvlB1 LYS 96 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 3dvlB1 LYS 96 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3dvlB1 LYS 96 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 3dvlB1 LYS 96 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 3dvlB1 LYS 96 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3dvlB1 LEU 97 H 0.05 0.29 -0.07 -0.55 8.37 8.09 3dvlB1 LEU 97 HA 0.01 0.08 0.41 -0.75 4.35 4.09 3dvlB1 LEU 97 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 3dvlB1 LEU 97 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.55 3dvlB1 LEU 97 HG 0.03 0.14 0.10 -0.04 1.64 1.87 3dvlB1 LEU 97 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 3dvlB1 LEU 97 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.73 3dvlB1 VAL 98 H 0.04 0.48 -0.25 -0.55 8.24 7.97 3dvlB1 VAL 98 HA 0.06 0.55 0.61 -0.75 4.13 4.59 3dvlB1 VAL 98 HB 0.05 0.08 0.14 -0.04 2.12 2.36 3dvlB1 VAL 98 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 3dvlB1 VAL 98 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.84 3dvlB1 ASP 99 H 0.05 0.42 -0.08 -0.55 8.40 8.24 3dvlB1 ASP 99 HA 0.06 -0.00 0.47 -0.75 4.63 4.41 3dvlB1 ASP 99 HB2 0.04 0.14 0.34 -0.04 2.71 3.19 3dvlB1 ASP 99 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 3dvlB1 GLU 100 H 0.04 0.57 -0.02 -0.55 8.60 8.64 3dvlB1 GLU 100 HA 0.03 0.07 0.55 -0.75 4.29 4.18 3dvlB1 GLU 100 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 3dvlB1 GLU 100 HB3 0.01 0.01 0.16 -0.04 1.99 2.12 3dvlB1 GLU 100 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 3dvlB1 GLU 100 HG3 0.02 0.36 0.05 -0.04 2.34 2.72 3dvlB1 GLY 101 H 0.09 0.30 -1.10 -0.55 8.43 7.18 3dvlB1 GLY 101 HA2 0.25 0.08 0.29 -0.51 4.01 4.13 3dvlB1 GLY 101 HA3 0.17 -0.01 0.28 -0.51 4.01 3.93 3dvlB1 LYS 102 H 0.05 0.44 -0.24 -0.55 8.42 8.13 3dvlB1 LYS 102 HA 0.05 0.22 0.69 -0.75 4.32 4.53 3dvlB1 LYS 102 HB2 -0.02 -0.09 0.05 -0.04 1.87 1.78 3dvlB1 LYS 102 HB3 -0.04 -0.07 -0.01 -0.04 1.79 1.63 3dvlB1 LYS 102 HG2 0.00 0.14 -0.07 -0.04 1.46 1.49 3dvlB1 LYS 102 HG3 -0.04 -0.10 -0.03 -0.04 1.46 1.25 3dvlB1 LYS 102 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 3dvlB1 LYS 102 HD3 0.02 0.15 -0.05 -0.04 1.68 1.75 3dvlB1 LYS 102 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3dvlB1 LYS 102 HE3 -0.04 -0.08 -0.02 -0.04 2.99 2.82 3dvlB1 LEU 103 H 0.03 0.37 -0.03 -0.55 8.37 8.19 3dvlB1 LEU 103 HA -0.02 0.33 0.92 -0.75 4.35 4.82 3dvlB1 LEU 103 HB2 -0.02 0.03 -0.17 -0.04 1.64 1.45 3dvlB1 LEU 103 HB3 0.01 -0.09 -0.24 -0.04 1.64 1.27 3dvlB1 LEU 103 HG -0.01 -0.07 -0.53 -0.04 1.64 0.99 3dvlB1 LEU 103 HD13 0.01 0.06 -0.13 -0.04 0.93 0.83 3dvlB1 LEU 103 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.67 3dvlB1 PHE 104 H -0.04 0.65 0.28 -0.55 8.34 8.68 3dvlB1 PHE 104 HA -0.19 0.14 0.97 -0.75 4.62 4.78 3dvlB1 PHE 104 HB2 -1.25 0.14 -0.13 -0.04 3.15 1.86 3dvlB1 PHE 104 HB3 -0.56 0.03 0.06 -0.04 3.06 2.55 3dvlB1 PHE 104 HD2 -0.12 0.01 -0.04 -0.04 7.28 7.09 3dvlB1 PHE 104 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.30 3dvlB1 PHE 104 HZ 0.05 -0.04 -0.05 -0.04 7.32 7.25 3dvlB1 ILE 105 H -0.26 0.21 0.09 -0.55 8.25 7.74 3dvlB1 ILE 105 HA -0.18 0.22 0.79 -0.75 4.18 4.25 3dvlB1 ILE 105 HB -0.13 -0.00 0.19 -0.04 1.89 1.91 3dvlB1 ILE 105 HG12 0.04 0.02 -0.07 -0.04 1.49 1.44 3dvlB1 ILE 105 HG13 -0.05 0.02 -0.13 -0.04 1.21 1.01 3dvlB1 ILE 105 HG23 -0.03 -0.04 -0.14 -0.04 0.93 0.68 3dvlB1 ILE 105 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 3dvlB1 LEU 106 H -0.45 0.52 0.18 -0.55 8.37 8.07 3dvlB1 LEU 106 HA -0.56 0.14 0.72 -0.75 4.35 3.90 3dvlB1 LEU 106 HB2 -0.12 0.07 -0.06 -0.04 1.64 1.49 3dvlB1 LEU 106 HB3 -0.28 0.01 0.02 -0.04 1.64 1.34 3dvlB1 LEU 106 HG -0.19 -0.13 -0.04 -0.04 1.64 1.24 3dvlB1 LEU 106 HD13 -0.06 0.01 -0.49 -0.04 0.93 0.35 3dvlB1 LEU 106 HD23 0.07 0.01 -0.20 -0.04 0.89 0.74 3dvlB1 ASP 107 H -0.16 0.26 0.11 -0.55 8.40 8.06 3dvlB1 ASP 107 HA -0.14 -0.04 0.54 -0.75 4.63 4.23 3dvlB1 ASP 107 HB2 -0.06 -0.04 0.15 -0.04 2.71 2.73 3dvlB1 ASP 107 HB3 -0.04 0.04 0.21 -0.04 2.70 2.87 3dvlB1 ALA 108 H -0.24 0.56 0.43 -0.55 8.40 8.60 3dvlB1 ALA 108 HA -0.10 0.14 0.82 -0.75 4.34 4.44 3dvlB1 ALA 108 HB3 -0.57 -0.03 -0.03 -0.04 1.41 0.74 3dvlB1 SER 109 H -0.07 -0.09 -0.04 -0.55 8.46 7.72 3dvlB1 SER 109 HA 0.05 0.34 0.44 -0.75 4.49 4.57 3dvlB1 SER 109 HB2 0.02 0.10 -0.01 -0.04 3.95 4.02 3dvlB1 SER 109 HB3 -0.01 -0.11 -0.20 -0.04 3.93 3.56 3dvlB1 PRO 110 HA 0.01 0.11 0.66 -0.51 4.44 4.72 3dvlB1 PRO 110 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 3dvlB1 PRO 110 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 3dvlB1 PRO 110 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 3dvlB1 PRO 110 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 3dvlB1 PRO 110 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 3dvlB1 PRO 110 HD3 0.05 0.34 0.34 -0.04 3.65 4.35 3dvlB1 ASP 111 H 0.00 0.21 0.21 -0.55 8.40 8.27 3dvlB1 ASP 111 HA 0.00 0.23 0.97 -0.75 4.63 5.08 3dvlB1 ASP 111 HB2 0.00 0.03 0.13 -0.04 2.71 2.83 3dvlB1 ASP 111 HB3 0.00 -0.06 0.06 -0.04 2.70 2.66 3dvlB1 PRO 112 HA -0.00 0.04 0.36 -0.51 4.44 4.33 3dvlB1 PRO 112 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 3dvlB1 PRO 112 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 3dvlB1 PRO 112 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 3dvlB1 PRO 112 HG3 0.00 0.03 0.10 -0.04 2.03 2.13 3dvlB1 PRO 112 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 3dvlB1 PRO 112 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 3dvlB1 GLU 113 H -0.00 0.02 -0.62 -0.55 8.60 7.45 3dvlB1 GLU 113 HA -0.00 0.20 0.90 -0.75 4.29 4.63 3dvlB1 GLU 113 HB2 0.00 -0.07 -0.02 -0.04 2.09 1.96 3dvlB1 GLU 113 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 3dvlB1 GLU 113 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.20 3dvlB1 GLU 113 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 3dvlB1 GLY 114 H -0.00 0.24 0.22 -0.55 8.43 8.33 3dvlB1 GLY 114 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 3dvlB1 GLY 114 HA3 -0.01 0.15 0.67 -0.51 4.01 4.30 3dvlB1 GLN 115 H -0.02 0.11 0.11 -0.55 8.47 8.13 3dvlB1 GLN 115 HA -0.01 0.20 0.83 -0.75 4.36 4.62 3dvlB1 GLN 115 HB2 -0.02 -0.15 0.26 -0.04 2.15 2.20 3dvlB1 GLN 115 HB3 -0.01 0.05 0.01 -0.04 2.02 2.03 3dvlB1 GLN 115 HG2 -0.02 -0.06 0.07 -0.04 2.40 2.34 3dvlB1 GLN 115 HG3 -0.04 0.02 -0.03 -0.04 2.39 2.31 3dvlB1 GLN 115 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 3dvlB1 GLN 115 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 3dvlB1 GLU 116 H -0.03 0.26 0.19 -0.55 8.60 8.47 3dvlB1 GLU 116 HA -0.03 0.09 0.42 -0.75 4.29 4.02 3dvlB1 GLU 116 HB2 0.01 0.11 -0.30 -0.04 2.09 1.87 3dvlB1 GLU 116 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 3dvlB1 GLU 116 HG2 0.19 -0.38 0.21 -0.04 2.34 2.32 3dvlB1 GLU 116 HG3 -0.04 0.16 0.18 -0.04 2.34 2.60 3dvlB1 VAL 117 H 0.19 0.21 0.14 -0.55 8.24 8.23 3dvlB1 VAL 117 HA 0.01 0.02 0.32 -0.75 4.13 3.73 3dvlB1 VAL 117 HB -0.10 0.18 0.17 -0.04 2.12 2.33 3dvlB1 VAL 117 HG13 -0.08 -0.01 0.17 -0.04 0.97 1.01 3dvlB1 VAL 117 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 3dvlB1 VAL 118 H -0.09 0.08 -0.34 -0.55 8.24 7.34 3dvlB1 VAL 118 HA -1.36 0.17 0.66 -0.75 4.13 2.85 3dvlB1 VAL 118 HB -0.11 0.02 0.11 -0.04 2.12 2.10 3dvlB1 VAL 118 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.95 3dvlB1 VAL 118 HG23 -0.16 0.01 -0.18 -0.04 0.95 0.57 3dvlB1 GLY 119 H -0.13 0.27 -0.30 -0.55 8.43 7.72 3dvlB1 GLY 119 HA2 0.25 0.13 0.27 -0.51 4.01 4.15 3dvlB1 GLY 119 HA3 0.26 0.03 0.36 -0.51 4.01 4.15 3dvlB1 GLY 120 H 0.23 0.21 0.09 -0.55 8.43 8.41 3dvlB1 GLY 120 HA2 0.14 0.03 0.38 -0.51 4.01 4.05 3dvlB1 GLY 120 HA3 0.12 0.11 0.31 -0.51 4.01 4.04 3dvlB1 PHE 121 H 0.53 -0.12 -1.70 -0.55 8.34 6.50 3dvlB1 PHE 121 HA 0.03 0.08 0.24 -0.75 4.62 4.21 3dvlB1 PHE 121 HB2 0.05 0.10 -0.26 -0.04 3.15 3.00 3dvlB1 PHE 121 HB3 0.03 0.06 -0.10 -0.04 3.06 3.02 3dvlB1 PHE 121 HD2 0.04 -0.11 -0.08 -0.04 7.28 7.09 3dvlB1 PHE 121 HE2 0.02 -0.02 0.04 -0.04 7.38 7.38 3dvlB1 PHE 121 HZ 0.02 0.01 0.07 -0.04 7.32 7.37 3dvlB1 ASP 122 H 0.19 0.46 -0.13 -0.55 8.40 8.37 3dvlB1 ASP 122 HA 0.10 0.10 0.65 -0.75 4.63 4.73 3dvlB1 ASP 122 HB2 0.08 0.16 0.14 -0.04 2.71 3.05 3dvlB1 ASP 122 HB3 0.08 -0.02 -0.03 -0.04 2.70 2.69 3dvlB1 LEU 123 H 0.10 0.14 -0.18 -0.55 8.37 7.89 3dvlB1 LEU 123 HA 0.07 0.01 0.29 -0.75 4.35 3.97 3dvlB1 LEU 123 HB2 0.09 -0.09 0.13 -0.04 1.64 1.72 3dvlB1 LEU 123 HB3 0.07 0.12 -0.01 -0.04 1.64 1.78 3dvlB1 LEU 123 HG 0.10 -0.07 0.02 -0.04 1.64 1.65 3dvlB1 LEU 123 HD13 0.07 0.03 0.08 -0.04 0.93 1.06 3dvlB1 LEU 123 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 3dvlB1 SER 124 H 0.06 0.11 -1.08 -0.55 8.46 7.01 3dvlB1 SER 124 HA 0.03 0.13 0.65 -0.75 4.49 4.56 3dvlB1 SER 124 HB2 0.02 0.00 -0.02 -0.04 3.95 3.91 3dvlB1 SER 124 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.88 3dvlB1 ALA 125 H 0.05 0.23 0.12 -0.55 8.40 8.26 3dvlB1 ALA 125 HA 0.03 0.10 0.48 -0.75 4.34 4.20 3dvlB1 ALA 125 HB3 0.04 0.02 0.16 -0.04 1.41 1.59 3dvlB1 LEU 126 H 0.06 0.64 0.02 -0.55 8.37 8.53 3dvlB1 LEU 126 HA 0.04 0.03 0.38 -0.75 4.35 4.05 3dvlB1 LEU 126 HB2 0.09 0.07 0.01 -0.04 1.64 1.77 3dvlB1 LEU 126 HB3 0.09 0.05 -0.07 -0.04 1.64 1.66 3dvlB1 LEU 126 HG 0.02 -0.03 -0.07 -0.04 1.64 1.52 3dvlB1 LEU 126 HD13 0.00 0.01 -0.05 -0.04 0.93 0.86 3dvlB1 LEU 126 HD23 0.26 -0.00 -0.11 -0.04 0.89 1.00 3dvlB1 ILE 127 H 0.05 0.29 -0.47 -0.55 8.25 7.57 3dvlB1 ILE 127 HA 0.04 0.01 0.31 -0.75 4.18 3.79 3dvlB1 ILE 127 HB 0.03 0.12 0.08 -0.04 1.89 2.09 3dvlB1 ILE 127 HG12 0.03 -0.06 0.02 -0.04 1.49 1.44 3dvlB1 ILE 127 HG13 0.05 -0.03 0.07 -0.04 1.21 1.25 3dvlB1 ILE 127 HG23 0.02 -0.00 0.02 -0.04 0.93 0.93 3dvlB1 ILE 127 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 3dvlB1 GLU 128 H 0.04 0.13 -1.21 -0.55 8.60 7.02 3dvlB1 GLU 128 HA 0.06 0.11 0.71 -0.75 4.29 4.41 3dvlB1 GLU 128 HB2 0.03 0.12 0.26 -0.04 2.09 2.46 3dvlB1 GLU 128 HB3 0.03 -0.06 0.03 -0.04 1.99 1.94 3dvlB1 GLU 128 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 3dvlB1 GLU 128 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 3dvlB1 ARG 129 H 0.04 0.63 0.29 -0.55 8.46 8.87 3dvlB1 ARG 129 HA 0.05 0.04 0.38 -0.75 4.34 4.05 3dvlB1 ARG 129 HB2 0.05 0.00 0.02 -0.04 1.90 1.93 3dvlB1 ARG 129 HB3 0.06 -0.00 0.05 -0.04 1.80 1.87 3dvlB1 ARG 129 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 3dvlB1 ARG 129 HG3 0.03 0.28 -0.09 -0.04 1.67 1.85 3dvlB1 ARG 129 HD2 0.03 -0.06 -0.15 -0.04 3.22 2.99 3dvlB1 ARG 129 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 3dvlB1 ILE 130 H 0.07 0.66 -0.28 -0.55 8.25 8.15 3dvlB1 ILE 130 HA 0.12 0.00 0.34 -0.75 4.18 3.90 3dvlB1 ILE 130 HB 0.05 0.08 -0.05 -0.04 1.89 1.94 3dvlB1 ILE 130 HG12 -0.00 -0.06 -0.09 -0.04 1.49 1.29 3dvlB1 ILE 130 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 3dvlB1 ILE 130 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 3dvlB1 ILE 130 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 3dvlB1 ASN 131 H 0.08 0.27 -0.33 -0.55 8.53 8.01 3dvlB1 ASN 131 HA 0.06 0.05 0.41 -0.75 4.76 4.53 3dvlB1 ASN 131 HB2 0.05 0.18 0.19 -0.04 2.88 3.26 3dvlB1 ASN 131 HB3 0.08 0.05 0.16 -0.04 2.79 3.04 3dvlB1 ASN 131 HD21 0.03 -0.00 -0.00 -0.04 7.03 7.01 3dvlB1 ASN 131 HD22 0.05 -0.01 0.02 -0.04 7.74 7.75 3dvlB1 TYR 132 H 0.20 0.52 -0.35 -0.55 8.29 8.12 3dvlB1 TYR 132 HA 0.02 0.02 0.34 -0.75 4.56 4.18 3dvlB1 TYR 132 HB2 0.03 0.03 0.08 -0.04 3.06 3.15 3dvlB1 TYR 132 HB3 0.05 0.21 0.18 -0.04 2.98 3.37 3dvlB1 TYR 132 HD2 -0.00 0.01 -0.08 -0.04 7.15 7.03 3dvlB1 TYR 132 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 3dvlB1 ALA 133 H 0.28 0.49 -0.03 -0.55 8.40 8.58 3dvlB1 ALA 133 HA 0.11 0.02 0.40 -0.75 4.34 4.11 3dvlB1 ALA 133 HB3 0.36 -0.00 0.03 -0.04 1.41 1.76 3dvlB1 ILE 134 H 0.10 0.54 -0.36 -0.55 8.25 7.98 3dvlB1 ILE 134 HA 0.09 -0.04 0.35 -0.75 4.18 3.82 3dvlB1 ILE 134 HB 0.05 0.09 0.18 -0.04 1.89 2.16 3dvlB1 ILE 134 HG12 0.07 -0.09 -0.11 -0.04 1.49 1.32 3dvlB1 ILE 134 HG13 0.08 0.31 -0.01 -0.04 1.21 1.55 3dvlB1 ILE 134 HG23 0.03 0.02 -0.21 -0.04 0.93 0.74 3dvlB1 ILE 134 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.68 3dvlB1 GLN 135 H -0.00 0.64 0.04 -0.55 8.47 8.60 3dvlB1 GLN 135 HA -0.03 0.05 0.42 -0.75 4.36 4.05 3dvlB1 GLN 135 HB2 -0.09 0.12 0.22 -0.04 2.15 2.37 3dvlB1 GLN 135 HB3 -0.10 -0.05 -0.00 -0.04 2.02 1.83 3dvlB1 GLN 135 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 3dvlB1 GLN 135 HG3 -0.00 0.05 0.08 -0.04 2.39 2.48 3dvlB1 GLN 135 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 3dvlB1 GLN 135 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3dvlB1 LYS 136 H -0.20 0.68 -0.09 -0.55 8.42 8.25 3dvlB1 LYS 136 HA -0.29 -0.01 0.39 -0.75 4.32 3.66 3dvlB1 LYS 136 HB2 -0.70 -0.05 0.07 -0.04 1.87 1.15 3dvlB1 LYS 136 HB3 -0.24 -0.01 0.12 -0.04 1.79 1.61 3dvlB1 LYS 136 HG2 -1.11 0.06 -0.27 -0.04 1.46 0.09 3dvlB1 LYS 136 HG3 -0.49 -0.03 0.01 -0.04 1.46 0.91 3dvlB1 LYS 136 HD2 -0.38 -0.05 -0.04 -0.04 1.69 1.19 3dvlB1 LYS 136 HD3 -0.24 -0.04 -0.08 -0.04 1.68 1.28 3dvlB1 LYS 136 HE2 -0.61 0.03 -0.06 -0.04 2.99 2.30 3dvlB1 LYS 136 HE3 -0.39 0.02 -0.04 -0.04 2.99 2.54 3dvlB1 TYR 137 H 0.17 0.53 -0.19 -0.55 8.29 8.25 3dvlB1 TYR 137 HA -0.06 0.17 0.84 -0.75 4.56 4.75 3dvlB1 TYR 137 HB2 0.00 0.02 -0.02 -0.04 3.06 3.02 3dvlB1 TYR 137 HB3 -0.00 0.06 0.05 -0.04 2.98 3.05 3dvlB1 TYR 137 HD2 -0.08 0.35 0.03 -0.04 7.15 7.40 3dvlB1 TYR 137 HE2 -0.36 -0.05 -0.03 -0.04 6.85 6.36 3dvlB1 ARG 138 H 0.00 0.26 -0.45 -0.55 8.46 7.72 3dvlB1 ARG 138 HA 0.00 0.02 0.33 -0.75 4.34 3.93 3dvlB1 ARG 138 HB2 0.01 0.14 -0.21 -0.04 1.90 1.80 3dvlB1 ARG 138 HB3 0.00 -0.05 0.25 -0.04 1.80 1.96 3dvlB1 ARG 138 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 3dvlB1 ARG 138 HG3 -0.04 0.11 -0.04 -0.04 1.67 1.66 3dvlB1 ARG 138 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 3dvlB1 ARG 138 HD3 -0.03 -0.09 0.01 -0.04 3.22 3.07 3dvlB1 ALA 139 H 0.07 0.37 -0.06 -0.55 8.40 8.23 3dvlB1 ALA 139 HA 0.04 0.15 0.25 -0.75 4.34 4.02 3dvlB1 ALA 139 HB3 0.06 -0.05 -0.10 -0.04 1.41 1.28 3dvlB1 ARG 140 H -0.00 0.37 0.27 -0.55 8.46 8.55 3dvlB1 ARG 140 HA 0.01 0.20 0.87 -0.75 4.34 4.66 3dvlB1 ARG 140 HB2 -0.04 0.01 0.06 -0.04 1.90 1.89 3dvlB1 ARG 140 HB3 -0.02 0.00 0.10 -0.04 1.80 1.84 3dvlB1 ARG 140 HG2 -0.01 0.11 0.02 -0.04 1.67 1.75 3dvlB1 ARG 140 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 3dvlB1 ARG 140 HD2 0.00 0.12 -0.09 -0.04 3.22 3.21 3dvlB1 ARG 140 HD3 -0.00 0.13 -0.18 -0.04 3.22 3.12 3dvlB1 ARG 141 H -0.01 0.23 0.31 -0.55 8.46 8.43 3dvlB1 ARG 141 HA 0.10 0.34 1.08 -0.75 4.34 5.10 3dvlB1 ARG 141 HB2 -0.18 -0.02 0.09 -0.04 1.90 1.75 3dvlB1 ARG 141 HB3 -0.30 -0.03 -0.01 -0.04 1.80 1.42 3dvlB1 ARG 141 HG2 -0.14 0.05 -0.11 -0.04 1.67 1.44 3dvlB1 ARG 141 HG3 -0.14 -0.04 -0.22 -0.04 1.67 1.23 3dvlB1 ARG 141 HD2 -0.40 0.01 0.02 -0.04 3.22 2.81 3dvlB1 ARG 141 HD3 -1.29 0.01 -0.07 -0.04 3.22 1.83 3dvlB1 VAL 142 H 0.21 0.70 0.34 -0.55 8.24 8.94 3dvlB1 VAL 142 HA 0.10 0.40 1.03 -0.75 4.13 4.91 3dvlB1 VAL 142 HB 0.08 -0.04 -0.11 -0.04 2.12 2.00 3dvlB1 VAL 142 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 3dvlB1 VAL 142 HG23 0.06 0.01 -0.31 -0.04 0.95 0.66 3dvlB1 SER 143 H 0.07 0.52 0.36 -0.55 8.46 8.87 3dvlB1 SER 143 HA 0.09 0.19 1.02 -0.75 4.49 5.05 3dvlB1 SER 143 HB2 0.41 -0.01 0.08 -0.04 3.95 4.38 3dvlB1 SER 143 HB3 0.26 -0.13 -0.03 -0.04 3.93 3.99 3dvlB1 ILE 144 H -0.01 0.67 0.35 -0.55 8.25 8.71 3dvlB1 ILE 144 HA -0.22 0.24 0.99 -0.75 4.18 4.44 3dvlB1 ILE 144 HB 0.03 -0.11 0.18 -0.04 1.89 1.95 3dvlB1 ILE 144 HG12 -0.04 0.06 -0.14 -0.04 1.49 1.33 3dvlB1 ILE 144 HG13 -0.01 -0.04 -0.23 -0.04 1.21 0.89 3dvlB1 ILE 144 HG23 0.17 -0.01 -0.14 -0.04 0.93 0.90 3dvlB1 ILE 144 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 3dvlB1 ASP 145 H -0.33 0.81 0.28 -0.55 8.40 8.61 3dvlB1 ASP 145 HA 0.02 0.05 0.93 -0.75 4.63 4.87 3dvlB1 ASP 145 HB2 -0.14 0.12 0.01 -0.04 2.71 2.65 3dvlB1 ASP 145 HB3 -0.02 -0.12 0.18 -0.04 2.70 2.70 3dvlB1 SER 146 H 0.04 0.16 0.26 -0.55 8.46 8.37 3dvlB1 SER 146 HA 0.02 0.22 0.42 -0.75 4.49 4.40 3dvlB1 SER 146 HB2 0.01 -0.12 0.11 -0.04 3.95 3.91 3dvlB1 SER 146 HB3 0.05 -0.00 -0.04 -0.04 3.93 3.89 3dvlB1 VAL 147 H -0.01 0.36 0.13 -0.55 8.24 8.17 3dvlB1 VAL 147 HA -0.53 0.16 0.33 -0.75 4.13 3.34 3dvlB1 VAL 147 HB -0.18 0.06 0.02 -0.04 2.12 1.98 3dvlB1 VAL 147 HG13 0.04 0.04 0.00 -0.04 0.97 1.01 3dvlB1 VAL 147 HG23 0.07 -0.02 -0.14 -0.04 0.95 0.82 3dvlB1 THR 148 H -0.02 0.12 -0.11 -0.55 8.28 7.72 3dvlB1 THR 148 HA 0.32 0.01 0.29 -0.75 4.39 4.26 3dvlB1 THR 148 HB 0.04 -0.00 0.07 -0.04 4.32 4.39 3dvlB1 THR 148 HG23 0.20 0.02 -0.09 -0.04 1.22 1.31 3dvlB1 SER 149 H -0.10 0.13 -0.34 -0.55 8.46 7.61 3dvlB1 SER 149 HA -0.04 0.01 0.26 -0.75 4.49 3.97 3dvlB1 SER 149 HB2 -0.05 0.09 0.03 -0.04 3.95 3.98 3dvlB1 SER 149 HB3 -0.02 -0.12 0.06 -0.04 3.93 3.80 3dvlB1 VAL 150 H -0.62 0.52 -0.51 -0.55 8.24 7.08 3dvlB1 VAL 150 HA -0.37 0.17 0.50 -0.75 4.13 3.67 3dvlB1 VAL 150 HB -1.26 0.00 0.09 -0.04 2.12 0.91 3dvlB1 VAL 150 HG13 -1.13 0.15 0.06 -0.04 0.97 0.01 3dvlB1 VAL 150 HG23 -0.33 -0.00 -0.05 -0.04 0.95 0.52 3dvlB1 PHE 151 H -1.17 0.24 0.01 -0.55 8.34 6.87 3dvlB1 PHE 151 HA -0.09 0.13 0.44 -0.75 4.62 4.35 3dvlB1 PHE 151 HB2 -0.21 -0.07 0.04 -0.04 3.15 2.87 3dvlB1 PHE 151 HB3 -0.10 -0.02 0.05 -0.04 3.06 2.95 3dvlB1 PHE 151 HD2 -0.13 0.06 -0.03 -0.04 7.28 7.14 3dvlB1 PHE 151 HE2 -0.05 -0.07 -0.10 -0.04 7.38 7.13 3dvlB1 PHE 151 HZ -0.06 -0.03 -0.12 -0.04 7.32 7.07 3dvlB1 GLN 152 H -0.03 0.27 -0.96 -0.55 8.47 7.20 3dvlB1 GLN 152 HA 0.15 -0.01 0.49 -0.75 4.36 4.23 3dvlB1 GLN 152 HB2 0.01 0.09 0.04 -0.04 2.15 2.25 3dvlB1 GLN 152 HB3 0.03 0.04 0.17 -0.04 2.02 2.21 3dvlB1 GLN 152 HG2 0.29 -0.05 -0.12 -0.04 2.40 2.47 3dvlB1 GLN 152 HG3 0.10 -0.11 -0.16 -0.04 2.39 2.19 3dvlB1 GLN 152 HE21 0.06 0.02 -0.04 -0.04 6.97 6.98 3dvlB1 GLN 152 HE22 0.24 -0.05 -0.06 -0.04 7.69 7.77 3dvlB1 GLN 153 H -0.02 0.23 -1.31 -0.55 8.47 6.82 3dvlB1 GLN 153 HA -0.25 0.21 0.77 -0.75 4.36 4.34 3dvlB1 GLN 153 HB2 -0.32 -0.10 0.00 -0.04 2.15 1.69 3dvlB1 GLN 153 HB3 -1.13 -0.08 -0.05 -0.04 2.02 0.72 3dvlB1 GLN 153 HG2 -0.23 0.04 0.00 -0.04 2.40 2.17 3dvlB1 GLN 153 HG3 -0.19 0.53 0.06 -0.04 2.39 2.75 3dvlB1 GLN 153 HE21 -0.13 -0.05 0.01 -0.04 6.97 6.76 3dvlB1 GLN 153 HE22 -0.16 0.06 0.03 -0.04 7.69 7.57 3dvlB1 TYR 154 H 0.11 0.12 0.14 -0.55 8.29 8.11 3dvlB1 TYR 154 HA 0.04 0.05 0.25 -0.75 4.56 4.15 3dvlB1 TYR 154 HB2 0.01 -0.05 0.24 -0.04 3.06 3.23 3dvlB1 TYR 154 HB3 0.01 0.20 0.45 -0.04 2.98 3.60 3dvlB1 TYR 154 HD2 0.01 0.04 -0.15 -0.04 7.15 7.01 3dvlB1 TYR 154 HE2 -0.02 -0.12 -0.04 -0.04 6.85 6.63 3dvlB1 ASP 155 H 0.16 0.21 0.24 -0.55 8.40 8.47 3dvlB1 ASP 155 HA 0.08 0.29 1.16 -0.75 4.63 5.40 3dvlB1 ASP 155 HB2 -0.03 0.06 0.08 -0.04 2.71 2.78 3dvlB1 ASP 155 HB3 -0.08 -0.09 0.08 -0.04 2.70 2.58 3dvlB1 ALA 156 H -0.03 0.15 0.23 -0.55 8.40 8.20 3dvlB1 ALA 156 HA 0.06 0.26 0.93 -0.75 4.34 4.83 3dvlB1 ALA 156 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3dvlB1 SER 157 H 0.07 0.27 0.17 -0.55 8.46 8.42 3dvlB1 SER 157 HA -0.01 -0.01 0.36 -0.75 4.49 4.08 3dvlB1 SER 157 HB2 0.03 0.12 0.05 -0.04 3.95 4.11 3dvlB1 SER 157 HB3 0.08 0.08 0.18 -0.04 3.93 4.23 3dvlB1 SER 158 H -0.03 0.14 -0.15 -0.55 8.46 7.87 3dvlB1 SER 158 HA -0.05 0.12 0.52 -0.75 4.49 4.33 3dvlB1 SER 158 HB2 -0.04 0.08 0.03 -0.04 3.95 3.98 3dvlB1 SER 158 HB3 -0.03 0.06 0.08 -0.04 3.93 4.00 3dvlB1 VAL 159 H -0.08 0.41 0.02 -0.55 8.24 8.05 3dvlB1 VAL 159 HA -0.04 0.12 0.51 -0.75 4.13 3.97 3dvlB1 VAL 159 HB -0.11 -0.02 0.08 -0.04 2.12 2.03 3dvlB1 VAL 159 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 3dvlB1 VAL 159 HG23 -0.04 0.04 0.16 -0.04 0.95 1.07 3dvlB1 VAL 160 H -0.27 0.32 -0.21 -0.55 8.24 7.53 3dvlB1 VAL 160 HA -0.71 0.05 0.44 -0.75 4.13 3.15 3dvlB1 VAL 160 HB -0.47 0.15 0.02 -0.04 2.12 1.78 3dvlB1 VAL 160 HG13 -1.31 -0.02 -0.13 -0.04 0.97 -0.53 3dvlB1 VAL 160 HG23 -1.13 0.03 -0.19 -0.04 0.95 -0.38 3dvlB1 ARG 161 H -0.14 0.52 -0.09 -0.55 8.46 8.20 3dvlB1 ARG 161 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 3dvlB1 ARG 161 HB2 -0.03 -0.00 0.09 -0.04 1.90 1.92 3dvlB1 ARG 161 HB3 -0.05 0.09 0.11 -0.04 1.80 1.91 3dvlB1 ARG 161 HG2 -0.05 0.05 -0.18 -0.04 1.67 1.44 3dvlB1 ARG 161 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3dvlB1 ARG 161 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 3dvlB1 ARG 161 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.11 3dvlB1 ARG 162 H -0.04 0.30 -0.40 -0.55 8.46 7.77 3dvlB1 ARG 162 HA 0.08 0.12 0.50 -0.75 4.34 4.29 3dvlB1 ARG 162 HB2 -0.00 0.09 0.18 -0.04 1.90 2.13 3dvlB1 ARG 162 HB3 0.04 -0.01 -0.04 -0.04 1.80 1.75 3dvlB1 ARG 162 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 3dvlB1 ARG 162 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 3dvlB1 ARG 162 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 3dvlB1 ARG 162 HD3 0.00 0.02 -0.00 -0.04 3.22 3.19 3dvlB1 GLU 163 H 0.01 0.43 -0.06 -0.55 8.60 8.43 3dvlB1 GLU 163 HA 0.10 0.07 0.45 -0.75 4.29 4.15 3dvlB1 GLU 163 HB2 0.15 -0.00 0.13 -0.04 2.09 2.33 3dvlB1 GLU 163 HB3 0.21 -0.04 0.01 -0.04 1.99 2.14 3dvlB1 GLU 163 HG2 0.03 0.41 0.20 -0.04 2.34 2.94 3dvlB1 GLU 163 HG3 0.15 -0.11 0.00 -0.04 2.34 2.35 3dvlB1 LEU 164 H 0.07 0.53 -0.13 -0.55 8.37 8.29 3dvlB1 LEU 164 HA 0.16 -0.03 0.39 -0.75 4.35 4.12 3dvlB1 LEU 164 HB2 0.06 0.18 0.10 -0.04 1.64 1.94 3dvlB1 LEU 164 HB3 0.12 0.09 -0.13 -0.04 1.64 1.67 3dvlB1 LEU 164 HG 0.14 -0.04 -0.04 -0.04 1.64 1.65 3dvlB1 LEU 164 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.88 3dvlB1 LEU 164 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.98 3dvlB1 PHE 165 H 0.21 0.43 -0.20 -0.55 8.34 8.24 3dvlB1 PHE 165 HA 0.03 0.04 0.33 -0.75 4.62 4.26 3dvlB1 PHE 165 HB2 0.02 0.08 0.16 -0.04 3.15 3.36 3dvlB1 PHE 165 HB3 0.02 0.08 0.11 -0.04 3.06 3.23 3dvlB1 PHE 165 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 3dvlB1 PHE 165 HE2 0.02 0.02 -0.01 -0.04 7.38 7.36 3dvlB1 PHE 165 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 3dvlB1 ARG 166 H 0.12 0.42 -0.32 -0.55 8.46 8.12 3dvlB1 ARG 166 HA -0.11 0.04 0.46 -0.75 4.34 3.97 3dvlB1 ARG 166 HB2 0.06 0.01 0.11 -0.04 1.90 2.04 3dvlB1 ARG 166 HB3 0.05 0.09 0.20 -0.04 1.80 2.10 3dvlB1 ARG 166 HG2 0.00 0.01 -0.26 -0.04 1.67 1.39 3dvlB1 ARG 166 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 3dvlB1 ARG 166 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 3dvlB1 ARG 166 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 3dvlB1 LEU 167 H 0.03 0.51 -0.03 -0.55 8.37 8.32 3dvlB1 LEU 167 HA 0.00 0.00 0.35 -0.75 4.35 3.96 3dvlB1 LEU 167 HB2 0.05 -0.01 0.14 -0.04 1.64 1.79 3dvlB1 LEU 167 HB3 0.05 0.08 0.24 -0.04 1.64 1.97 3dvlB1 LEU 167 HG 0.03 0.04 -0.39 -0.04 1.64 1.28 3dvlB1 LEU 167 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3dvlB1 LEU 167 HD23 0.06 -0.04 -0.07 -0.04 0.89 0.81 3dvlB1 VAL 168 H -0.01 0.59 0.02 -0.55 8.24 8.30 3dvlB1 VAL 168 HA -0.01 -0.05 0.32 -0.75 4.13 3.64 3dvlB1 VAL 168 HB -0.06 0.07 0.07 -0.04 2.12 2.16 3dvlB1 VAL 168 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.86 3dvlB1 VAL 168 HG23 0.04 0.00 -0.07 -0.04 0.95 0.88 3dvlB1 ALA 169 H -0.28 0.43 -0.30 -0.55 8.40 7.72 3dvlB1 ALA 169 HA -0.18 -0.01 0.36 -0.75 4.34 3.76 3dvlB1 ALA 169 HB3 -0.50 0.04 0.17 -0.04 1.41 1.08 3dvlB1 ARG 170 H -0.09 0.63 0.02 -0.55 8.46 8.46 3dvlB1 ARG 170 HA -0.04 0.01 0.50 -0.75 4.34 4.06 3dvlB1 ARG 170 HB2 -0.02 0.06 0.19 -0.04 1.90 2.09 3dvlB1 ARG 170 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.79 3dvlB1 ARG 170 HG2 -0.04 0.09 0.06 -0.04 1.67 1.74 3dvlB1 ARG 170 HG3 -0.00 -0.07 0.01 -0.04 1.67 1.57 3dvlB1 ARG 170 HD2 -0.02 0.01 0.06 -0.04 3.22 3.23 3dvlB1 ARG 170 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3dvlB1 LEU 171 H -0.02 0.56 -0.07 -0.55 8.37 8.29 3dvlB1 LEU 171 HA 0.01 -0.04 0.32 -0.75 4.35 3.88 3dvlB1 LEU 171 HB2 -0.00 0.17 0.09 -0.04 1.64 1.86 3dvlB1 LEU 171 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.47 3dvlB1 LEU 171 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 3dvlB1 LEU 171 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.64 3dvlB1 LEU 171 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 3dvlB1 LYS 172 H -0.03 0.43 -0.20 -0.55 8.42 8.07 3dvlB1 LYS 172 HA 0.00 0.28 0.47 -0.75 4.32 4.32 3dvlB1 LYS 172 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 3dvlB1 LYS 172 HB3 -0.03 0.05 0.11 -0.04 1.79 1.87 3dvlB1 LYS 172 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 3dvlB1 LYS 172 HG3 0.01 0.25 0.16 -0.04 1.46 1.84 3dvlB1 LYS 172 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 3dvlB1 LYS 172 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3dvlB1 LYS 172 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 3dvlB1 LYS 172 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 3dvlB1 GLN 173 H -0.02 0.39 -0.17 -0.55 8.47 8.12 3dvlB1 GLN 173 HA -0.00 0.01 0.47 -0.75 4.36 4.09 3dvlB1 GLN 173 HB2 -0.01 0.10 0.27 -0.04 2.15 2.47 3dvlB1 GLN 173 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.97 3dvlB1 GLN 173 HG2 -0.02 -0.08 0.07 -0.04 2.40 2.34 3dvlB1 GLN 173 HG3 -0.04 0.59 0.24 -0.04 2.39 3.14 3dvlB1 GLN 173 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 3dvlB1 GLN 173 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 3dvlB1 ILE 174 H 0.00 0.64 0.07 -0.55 8.25 8.41 3dvlB1 ILE 174 HA 0.01 -0.04 0.32 -0.75 4.18 3.71 3dvlB1 ILE 174 HB 0.02 0.06 0.04 -0.04 1.89 1.96 3dvlB1 ILE 174 HG12 0.01 0.46 0.01 -0.04 1.49 1.93 3dvlB1 ILE 174 HG13 0.02 -0.14 -0.07 -0.04 1.21 0.99 3dvlB1 ILE 174 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 3dvlB1 ILE 174 HD13 0.02 -0.03 0.03 -0.04 0.88 0.85 3dvlB1 GLY 175 H 0.01 0.16 -1.15 -0.55 8.43 6.90 3dvlB1 GLY 175 HA2 0.01 0.11 0.34 -0.51 4.01 3.97 3dvlB1 GLY 175 HA3 0.01 0.03 0.55 -0.51 4.01 4.08 3dvlB1 ALA 176 H 0.02 0.14 -0.28 -0.55 8.40 7.74 3dvlB1 ALA 176 HA 0.03 0.17 0.41 -0.75 4.34 4.21 3dvlB1 ALA 176 HB3 0.04 -0.04 -0.19 -0.04 1.41 1.18 3dvlB1 THR 177 H 0.07 0.56 0.22 -0.55 8.28 8.58 3dvlB1 THR 177 HA 0.07 0.20 0.86 -0.75 4.39 4.76 3dvlB1 THR 177 HB 0.20 -0.00 0.25 -0.04 4.32 4.73 3dvlB1 THR 177 HG23 0.10 -0.01 0.01 -0.04 1.22 1.28 3dvlB1 THR 178 H 0.05 0.52 0.09 -0.55 8.28 8.39 3dvlB1 THR 178 HA 0.12 0.47 1.28 -0.75 4.39 5.51 3dvlB1 THR 178 HB 0.02 -0.11 -0.10 -0.04 4.32 4.09 3dvlB1 THR 178 HG23 0.04 -0.04 -0.25 -0.04 1.22 0.93 3dvlB1 VAL 179 H 0.04 0.44 0.36 -0.55 8.24 8.54 3dvlB1 VAL 179 HA -0.12 0.23 1.03 -0.75 4.13 4.52 3dvlB1 VAL 179 HB -0.11 0.07 0.18 -0.04 2.12 2.21 3dvlB1 VAL 179 HG13 0.03 -0.05 -0.16 -0.04 0.97 0.75 3dvlB1 VAL 179 HG23 -0.55 0.03 -0.10 -0.04 0.95 0.28 3dvlB1 MET 180 H -0.05 0.96 0.37 -0.55 8.47 9.21 3dvlB1 MET 180 HA 0.01 0.22 1.22 -0.75 4.52 5.21 3dvlB1 MET 180 HB2 0.00 0.04 0.03 -0.04 2.15 2.18 3dvlB1 MET 180 HB3 0.02 -0.10 -0.04 -0.04 2.03 1.87 3dvlB1 MET 180 HG2 0.03 -0.01 -0.04 -0.04 2.63 2.56 3dvlB1 MET 180 HG3 0.01 0.01 -0.37 -0.04 2.56 2.16 3dvlB1 MET 180 HE3 0.06 -0.03 -0.07 -0.04 2.10 2.02 3dvlB1 THR 181 H 0.02 0.55 0.42 -0.55 8.28 8.72 3dvlB1 THR 181 HA -0.01 0.46 0.93 -0.75 4.39 5.02 3dvlB1 THR 181 HB 0.04 0.16 0.41 -0.04 4.32 4.88 3dvlB1 THR 181 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.16 3dvlB1 THR 182 H -0.01 0.73 0.47 -0.55 8.28 8.92 3dvlB1 THR 182 HA 0.04 0.02 1.14 -0.75 4.39 4.84 3dvlB1 THR 182 HB 0.01 0.07 -0.05 -0.04 4.32 4.32 3dvlB1 THR 182 HG23 0.09 -0.03 0.17 -0.04 1.22 1.41 3dvlB1 GLU 183 H 0.04 0.03 0.25 -0.55 8.60 8.38 3dvlB1 GLU 183 HA 0.01 0.47 1.05 -0.75 4.29 5.06 3dvlB1 GLU 183 HB2 0.00 0.10 0.09 -0.04 2.09 2.24 3dvlB1 GLU 183 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 3dvlB1 GLU 183 HG2 0.04 -0.21 0.17 -0.04 2.34 2.29 3dvlB1 GLU 183 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 3dvlB1 ARG 184 H -0.01 0.46 0.21 -0.55 8.46 8.57 3dvlB1 ARG 184 HA -0.03 0.03 0.55 -0.75 4.34 4.13 3dvlB1 ARG 184 HB2 -0.03 -0.07 -0.33 -0.04 1.90 1.42 3dvlB1 ARG 184 HB3 -0.03 0.07 -0.03 -0.04 1.80 1.76 3dvlB1 ARG 184 HG2 -0.02 0.28 -0.12 -0.04 1.67 1.77 3dvlB1 ARG 184 HG3 -0.02 -0.22 -0.43 -0.04 1.67 0.96 3dvlB1 ARG 184 HD2 -0.04 0.00 -0.27 -0.04 3.22 2.88 3dvlB1 ARG 184 HD3 -0.04 -0.17 -0.15 -0.04 3.22 2.81 3dvlB1 ILE 185 H -0.03 0.12 0.11 -0.55 8.25 7.90 3dvlB1 ILE 185 HA -0.02 0.23 1.08 -0.75 4.18 4.72 3dvlB1 ILE 185 HB -0.02 0.04 -0.04 -0.04 1.89 1.83 3dvlB1 ILE 185 HG12 -0.04 -0.06 0.01 -0.04 1.49 1.35 3dvlB1 ILE 185 HG13 -0.04 0.08 -0.03 -0.04 1.21 1.18 3dvlB1 ILE 185 HG23 -0.02 0.02 0.09 -0.04 0.93 0.98 3dvlB1 ILE 185 HD13 -0.04 0.00 -0.43 -0.04 0.88 0.38 3dvlB1 GLU 186 H -0.03 0.08 0.10 -0.55 8.60 8.21 3dvlB1 GLU 186 HA -0.01 0.24 0.98 -0.75 4.29 4.74 3dvlB1 GLU 186 HB2 -0.00 0.03 -0.00 -0.04 2.09 2.07 3dvlB1 GLU 186 HB3 0.01 -0.14 0.08 -0.04 1.99 1.90 3dvlB1 GLU 186 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 3dvlB1 GLU 186 HG3 0.03 0.08 -0.02 -0.04 2.34 2.39 3dvlB1 GLU 187 H -0.04 0.21 0.12 -0.55 8.60 8.34 3dvlB1 GLU 187 HA -0.16 0.08 0.34 -0.75 4.29 3.79 3dvlB1 GLU 187 HB2 -0.08 0.01 0.12 -0.04 2.09 2.10 3dvlB1 GLU 187 HB3 -0.23 0.05 -0.02 -0.04 1.99 1.74 3dvlB1 GLU 187 HG2 -0.14 0.01 -0.19 -0.04 2.34 1.98 3dvlB1 GLU 187 HG3 -0.35 0.06 -0.02 -0.04 2.34 1.99 3dvlB1 TYR 188 H 0.03 -0.05 -0.28 -0.55 8.29 7.44 3dvlB1 TYR 188 HA 0.00 0.28 0.77 -0.75 4.56 4.86 3dvlB1 TYR 188 HB2 0.00 -0.07 -0.02 -0.04 3.06 2.92 3dvlB1 TYR 188 HB3 0.00 0.06 0.13 -0.04 2.98 3.12 3dvlB1 TYR 188 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 3dvlB1 TYR 188 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 3dvlB1 GLY 189 H 0.02 0.04 -0.34 -0.55 8.43 7.61 3dvlB1 GLY 189 HA2 0.05 0.16 0.54 -0.51 4.01 4.25 3dvlB1 GLY 189 HA3 0.02 -0.05 0.33 -0.51 4.01 3.80 3dvlB1 PRO 190 HA 0.03 0.11 0.48 -0.51 4.44 4.55 3dvlB1 PRO 190 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 3dvlB1 PRO 190 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 3dvlB1 PRO 190 HG2 -0.02 -0.08 -0.11 -0.04 2.03 1.78 3dvlB1 PRO 190 HG3 -0.02 0.09 0.01 -0.04 2.03 2.07 3dvlB1 PRO 190 HD2 -0.00 -0.05 0.16 -0.04 3.68 3.75 3dvlB1 PRO 190 HD3 0.01 0.17 0.13 -0.04 3.65 3.92 3dvlB1 ILE 191 H -0.00 0.10 0.11 -0.55 8.25 7.92 3dvlB1 ILE 191 HA -0.03 0.18 0.29 -0.75 4.18 3.87 3dvlB1 ILE 191 HB -0.07 -0.13 0.09 -0.04 1.89 1.74 3dvlB1 ILE 191 HG12 -0.12 0.03 -0.04 -0.04 1.49 1.33 3dvlB1 ILE 191 HG13 -0.06 0.04 -0.06 -0.04 1.21 1.09 3dvlB1 ILE 191 HG23 -0.06 -0.01 -0.27 -0.04 0.93 0.55 3dvlB1 ILE 191 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.79 3dvlB1 ALA 192 H -0.00 0.09 -0.01 -0.55 8.40 7.94 3dvlB1 ALA 192 HA -0.01 0.37 0.73 -0.75 4.34 4.67 3dvlB1 ALA 192 HB3 0.03 -0.04 -0.04 -0.04 1.41 1.32 3dvlB1 ARG 193 H -0.03 0.47 0.22 -0.55 8.46 8.58 3dvlB1 ARG 193 HA -0.16 0.07 0.27 -0.75 4.34 3.78 3dvlB1 ARG 193 HB2 -0.10 -0.07 0.15 -0.04 1.90 1.84 3dvlB1 ARG 193 HB3 -0.93 0.06 -0.12 -0.04 1.80 0.77 3dvlB1 ARG 193 HG2 -0.23 0.05 -0.02 -0.04 1.67 1.43 3dvlB1 ARG 193 HG3 -0.10 -0.00 -0.10 -0.04 1.67 1.43 3dvlB1 ARG 193 HD2 0.02 -0.09 -0.03 -0.04 3.22 3.08 3dvlB1 ARG 193 HD3 -0.17 0.06 -0.07 -0.04 3.22 3.01 3dvlB1 TYR 194 H 0.08 -0.01 -0.13 -0.55 8.29 7.68 3dvlB1 TYR 194 HA -0.00 0.33 0.87 -0.75 4.56 5.00 3dvlB1 TYR 194 HB2 -0.06 -0.13 0.05 -0.04 3.06 2.88 3dvlB1 TYR 194 HB3 -0.06 0.03 0.14 -0.04 2.98 3.05 3dvlB1 TYR 194 HD2 -0.02 -0.06 -0.03 -0.04 7.15 7.00 3dvlB1 TYR 194 HE2 0.09 0.08 -0.07 -0.04 6.85 6.91 3dvlB1 GLY 195 H 0.04 0.49 -0.20 -0.55 8.43 8.22 3dvlB1 GLY 195 HA2 0.09 -0.07 0.31 -0.51 4.01 3.84 3dvlB1 GLY 195 HA3 0.09 0.16 0.39 -0.51 4.01 4.13 3dvlB1 VAL 196 H 0.14 -0.27 -0.45 -0.55 8.24 7.11 3dvlB1 VAL 196 HA 0.24 0.30 0.79 -0.75 4.13 4.70 3dvlB1 VAL 196 HB 0.09 -0.16 -0.10 -0.04 2.12 1.91 3dvlB1 VAL 196 HG13 0.02 0.02 -0.20 -0.04 0.97 0.76 3dvlB1 VAL 196 HG23 0.05 0.11 -0.15 -0.04 0.95 0.91 3dvlB1 GLU 197 H 0.11 -0.10 0.01 -0.55 8.60 8.07 3dvlB1 GLU 197 HA 0.08 0.16 0.35 -0.75 4.29 4.13 3dvlB1 GLU 197 HB2 0.05 -0.04 0.00 -0.04 2.09 2.06 3dvlB1 GLU 197 HB3 0.06 0.12 -0.03 -0.04 1.99 2.10 3dvlB1 GLU 197 HG2 0.15 0.05 -0.03 -0.04 2.34 2.47 3dvlB1 GLU 197 HG3 0.10 0.10 -0.04 -0.04 2.34 2.45 3dvlB1 GLU 198 H -0.01 -0.08 -0.34 -0.55 8.60 7.63 3dvlB1 GLU 198 HA -0.17 0.05 0.15 -0.75 4.29 3.56 3dvlB1 GLU 198 HB2 -0.51 -0.03 -0.17 -0.04 2.09 1.33 3dvlB1 GLU 198 HB3 -1.03 0.17 -0.24 -0.04 1.99 0.84 3dvlB1 GLU 198 HG2 -0.29 0.13 -0.05 -0.04 2.34 2.09 3dvlB1 GLU 198 HG3 -0.16 -0.01 -0.04 -0.04 2.34 2.08 3dvlB1 PHE 199 H 0.14 0.12 -0.43 -0.55 8.34 7.61 3dvlB1 PHE 199 HA 0.02 0.20 0.62 -0.75 4.62 4.70 3dvlB1 PHE 199 HB2 0.00 0.03 0.01 -0.04 3.15 3.15 3dvlB1 PHE 199 HB3 0.00 0.05 0.05 -0.04 3.06 3.12 3dvlB1 PHE 199 HD2 0.01 0.03 -0.06 -0.04 7.28 7.21 3dvlB1 PHE 199 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 3dvlB1 PHE 199 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 3dvlB1 VAL 200 H 0.12 0.20 -0.19 -0.55 8.24 7.81 3dvlB1 VAL 200 HA 0.14 0.14 0.50 -0.75 4.13 4.16 3dvlB1 VAL 200 HB 0.10 -0.08 0.08 -0.04 2.12 2.18 3dvlB1 VAL 200 HG13 0.20 -0.04 -0.13 -0.04 0.97 0.97 3dvlB1 VAL 200 HG23 0.10 0.04 0.00 -0.04 0.95 1.05 3dvlB1 SER 201 H 0.03 0.25 -0.20 -0.55 8.46 7.99 3dvlB1 SER 201 HA 0.04 0.08 0.59 -0.75 4.49 4.46 3dvlB1 SER 201 HB2 -0.02 0.05 -0.13 -0.04 3.95 3.81 3dvlB1 SER 201 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 3dvlB1 ASP 202 H 0.02 0.21 0.25 -0.55 8.40 8.33 3dvlB1 ASP 202 HA 0.03 0.15 0.57 -0.75 4.63 4.64 3dvlB1 ASP 202 HB2 0.02 0.05 0.13 -0.04 2.71 2.86 3dvlB1 ASP 202 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 3dvlB1 ASN 203 H -0.01 0.17 0.15 -0.55 8.53 8.30 3dvlB1 ASN 203 HA -0.04 0.28 0.86 -0.75 4.76 5.11 3dvlB1 ASN 203 HB2 -0.03 -0.14 0.10 -0.04 2.88 2.76 3dvlB1 ASN 203 HB3 -0.04 0.10 0.11 -0.04 2.79 2.92 3dvlB1 ASN 203 HD21 0.01 0.08 -0.15 -0.04 7.03 6.93 3dvlB1 ASN 203 HD22 -0.01 0.03 -0.39 -0.04 7.74 7.33 3dvlB1 VAL 204 H -0.08 0.57 0.30 -0.55 8.24 8.47 3dvlB1 VAL 204 HA -0.07 0.21 1.23 -0.75 4.13 4.74 3dvlB1 VAL 204 HB -0.08 -0.10 0.06 -0.04 2.12 1.96 3dvlB1 VAL 204 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.66 3dvlB1 VAL 204 HG23 -0.09 0.03 -0.24 -0.04 0.95 0.61 3dvlB1 VAL 205 H -0.10 0.80 0.43 -0.55 8.24 8.82 3dvlB1 VAL 205 HA -0.06 0.35 1.20 -0.75 4.13 4.86 3dvlB1 VAL 205 HB -0.22 0.04 0.14 -0.04 2.12 2.04 3dvlB1 VAL 205 HG13 -0.25 -0.03 -0.19 -0.04 0.97 0.45 3dvlB1 VAL 205 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 3dvlB1 ILE 206 H -0.03 0.63 0.36 -0.55 8.25 8.66 3dvlB1 ILE 206 HA -0.06 0.24 1.15 -0.75 4.18 4.76 3dvlB1 ILE 206 HB -0.01 -0.02 0.10 -0.04 1.89 1.93 3dvlB1 ILE 206 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.30 3dvlB1 ILE 206 HG13 -0.04 -0.10 -0.35 -0.04 1.21 0.68 3dvlB1 ILE 206 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 3dvlB1 ILE 206 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.73 3dvlB1 LEU 207 H -0.03 0.74 0.35 -0.55 8.37 8.88 3dvlB1 LEU 207 HA 0.13 0.21 0.96 -0.75 4.35 4.90 3dvlB1 LEU 207 HB2 0.04 -0.16 0.01 -0.04 1.64 1.49 3dvlB1 LEU 207 HB3 0.20 0.17 -0.02 -0.04 1.64 1.94 3dvlB1 LEU 207 HG -0.14 -0.01 -0.20 -0.04 1.64 1.25 3dvlB1 LEU 207 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 3dvlB1 LEU 207 HD23 -0.12 0.03 -0.16 -0.04 0.89 0.61 3dvlB1 ARG 208 H 0.12 0.88 0.43 -0.55 8.46 9.34 3dvlB1 ARG 208 HA -0.05 0.09 1.10 -0.75 4.34 4.72 3dvlB1 ARG 208 HB2 -0.03 0.04 0.10 -0.04 1.90 1.97 3dvlB1 ARG 208 HB3 -0.15 -0.08 0.01 -0.04 1.80 1.54 3dvlB1 ARG 208 HG2 -0.19 0.05 -0.00 -0.04 1.67 1.48 3dvlB1 ARG 208 HG3 -0.07 -0.03 -0.33 -0.04 1.67 1.19 3dvlB1 ARG 208 HD2 -0.35 -0.09 -0.06 -0.04 3.22 2.68 3dvlB1 ARG 208 HD3 -0.61 0.31 0.02 -0.04 3.22 2.90 3dvlB1 ASN 209 H -0.06 0.13 0.03 -0.55 8.53 8.09 3dvlB1 ASN 209 HA -0.07 0.21 0.66 -0.75 4.76 4.81 3dvlB1 ASN 209 HB2 -0.02 -0.01 -0.14 -0.04 2.88 2.67 3dvlB1 ASN 209 HB3 -0.03 -0.03 0.09 -0.04 2.79 2.78 3dvlB1 ASN 209 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.89 3dvlB1 ASN 209 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 3dvlB1 VAL 210 H -0.05 0.46 -0.06 -0.55 8.24 8.04 3dvlB1 VAL 210 HA -0.03 -0.05 0.47 -0.75 4.13 3.77 3dvlB1 VAL 210 HB 0.02 0.16 0.12 -0.04 2.12 2.37 3dvlB1 VAL 210 HG13 0.08 0.02 -0.43 -0.04 0.97 0.60 3dvlB1 VAL 210 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 3dvlB1 LEU 211 H 0.01 0.01 0.16 -0.55 8.37 8.01 3dvlB1 LEU 211 HA -0.00 0.21 0.40 -0.75 4.35 4.21 3dvlB1 LEU 211 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 3dvlB1 LEU 211 HB3 0.01 -0.13 0.25 -0.04 1.64 1.73 3dvlB1 LEU 211 HG 0.00 -0.21 -0.01 -0.04 1.64 1.38 3dvlB1 LEU 211 HD13 -0.00 0.13 -0.25 -0.04 0.93 0.76 3dvlB1 LEU 211 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 3dvlB1 GLU 212 H 0.02 0.02 0.11 -0.55 8.60 8.20 3dvlB1 GLU 212 HA 0.01 -0.09 0.48 -0.75 4.29 3.93 3dvlB1 GLU 212 HB2 0.03 -0.07 -0.02 -0.04 2.09 1.99 3dvlB1 GLU 212 HB3 0.03 0.18 -0.60 -0.04 1.99 1.56 3dvlB1 GLU 212 HG2 0.01 -0.00 -0.15 -0.04 2.34 2.15 3dvlB1 GLU 212 HG3 0.01 -0.07 -0.03 -0.04 2.34 2.22 3dvlB1 GLY 213 H 0.00 0.08 0.14 -0.55 8.43 8.10 3dvlB1 GLY 213 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 3dvlB1 GLY 213 HA3 -0.00 0.18 0.42 -0.51 4.01 4.10 3dvlB1 GLU 214 H -0.00 0.02 -0.35 -0.55 8.60 7.72 3dvlB1 GLU 214 HA -0.01 -0.05 0.24 -0.75 4.29 3.72 3dvlB1 GLU 214 HB2 -0.01 0.27 0.41 -0.04 2.09 2.72 3dvlB1 GLU 214 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.07 3dvlB1 GLU 214 HG2 -0.01 -0.09 -0.12 -0.04 2.34 2.08 3dvlB1 GLU 214 HG3 -0.01 0.02 -0.45 -0.04 2.34 1.86 3dvlB1 ARG 215 H -0.00 0.25 -0.52 -0.55 8.46 7.63 3dvlB1 ARG 215 HA -0.01 0.12 0.74 -0.75 4.34 4.43 3dvlB1 ARG 215 HB2 -0.01 0.14 0.04 -0.04 1.90 2.03 3dvlB1 ARG 215 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.68 3dvlB1 ARG 215 HG2 -0.01 0.01 -0.12 -0.04 1.67 1.52 3dvlB1 ARG 215 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 3dvlB1 ARG 215 HD2 -0.00 0.09 -0.01 -0.04 3.22 3.26 3dvlB1 ARG 215 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 3dvlB1 ARG 216 H -0.02 0.12 0.12 -0.55 8.46 8.13 3dvlB1 ARG 216 HA -0.02 0.40 0.99 -0.75 4.34 4.96 3dvlB1 ARG 216 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.84 3dvlB1 ARG 216 HB3 -0.04 -0.04 -0.13 -0.04 1.80 1.55 3dvlB1 ARG 216 HG2 -0.01 -0.02 -0.33 -0.04 1.67 1.26 3dvlB1 ARG 216 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 3dvlB1 ARG 216 HD2 -0.02 -0.01 -0.20 -0.04 3.22 2.95 3dvlB1 ARG 216 HD3 -0.02 0.09 -0.38 -0.04 3.22 2.87 3dvlB1 ARG 217 H -0.03 0.61 0.15 -0.55 8.46 8.64 3dvlB1 ARG 217 HA -0.05 0.08 0.96 -0.75 4.34 4.57 3dvlB1 ARG 217 HB2 -0.01 0.00 -0.09 -0.04 1.90 1.76 3dvlB1 ARG 217 HB3 -0.00 0.03 0.10 -0.04 1.80 1.89 3dvlB1 ARG 217 HG2 -0.01 0.10 -0.35 -0.04 1.67 1.37 3dvlB1 ARG 217 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.62 3dvlB1 ARG 217 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3dvlB1 ARG 217 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.12 3dvlB1 ARG 218 H -0.18 0.14 0.19 -0.55 8.46 8.05 3dvlB1 ARG 218 HA -0.20 0.31 0.84 -0.75 4.34 4.55 3dvlB1 ARG 218 HB2 -1.59 0.02 -0.00 -0.04 1.90 0.29 3dvlB1 ARG 218 HB3 -0.86 0.04 0.09 -0.04 1.80 1.03 3dvlB1 ARG 218 HG2 -0.25 -0.09 0.04 -0.04 1.67 1.33 3dvlB1 ARG 218 HG3 -0.35 0.10 0.20 -0.04 1.67 1.58 3dvlB1 ARG 218 HD2 -0.14 -0.04 0.02 -0.04 3.22 3.02 3dvlB1 ARG 218 HD3 -0.45 -0.03 -0.14 -0.04 3.22 2.55 3dvlB1 THR 219 H 0.04 0.58 0.49 -0.55 8.28 8.84 3dvlB1 THR 219 HA 0.25 0.35 0.80 -0.75 4.39 5.03 3dvlB1 THR 219 HB 0.13 -0.07 -0.03 -0.04 4.32 4.31 3dvlB1 THR 219 HG23 0.06 -0.00 -0.33 -0.04 1.22 0.90 3dvlB1 LEU 220 H 0.34 0.62 0.38 -0.55 8.37 9.16 3dvlB1 LEU 220 HA 0.18 0.22 1.00 -0.75 4.35 4.99 3dvlB1 LEU 220 HB2 -0.01 -0.04 -0.09 -0.04 1.64 1.46 3dvlB1 LEU 220 HB3 0.20 0.04 0.01 -0.04 1.64 1.84 3dvlB1 LEU 220 HG 0.06 0.00 -0.11 -0.04 1.64 1.54 3dvlB1 LEU 220 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 3dvlB1 LEU 220 HD23 0.14 0.01 -0.41 -0.04 0.89 0.59 3dvlB1 GLU 221 H 0.07 0.47 0.31 -0.55 8.60 8.91 3dvlB1 GLU 221 HA 0.16 0.34 0.95 -0.75 4.29 4.99 3dvlB1 GLU 221 HB2 0.08 -0.00 -0.23 -0.04 2.09 1.90 3dvlB1 GLU 221 HB3 0.05 -0.08 -0.01 -0.04 1.99 1.90 3dvlB1 GLU 221 HG2 0.04 -0.14 -0.74 -0.04 2.34 1.46 3dvlB1 GLU 221 HG3 0.09 0.22 -0.14 -0.04 2.34 2.47 3dvlB1 ILE 222 H 0.08 0.38 0.08 -0.55 8.25 8.24 3dvlB1 ILE 222 HA -0.08 0.13 0.92 -0.75 4.18 4.40 3dvlB1 ILE 222 HB -0.10 0.17 0.10 -0.04 1.89 2.02 3dvlB1 ILE 222 HG12 -0.05 -0.01 -0.10 -0.04 1.49 1.29 3dvlB1 ILE 222 HG13 -0.12 -0.10 -0.20 -0.04 1.21 0.75 3dvlB1 ILE 222 HG23 -0.71 0.01 -0.25 -0.04 0.93 -0.07 3dvlB1 ILE 222 HD13 -0.39 0.03 -0.24 -0.04 0.88 0.24 3dvlB1 LEU 223 H -0.07 0.57 0.25 -0.55 8.37 8.57 3dvlB1 LEU 223 HA 0.04 0.05 0.53 -0.75 4.35 4.21 3dvlB1 LEU 223 HB2 -0.04 -0.03 -0.01 -0.04 1.64 1.52 3dvlB1 LEU 223 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.54 3dvlB1 LEU 223 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 3dvlB1 LEU 223 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.70 3dvlB1 LEU 223 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 3dvlB1 LYS 224 H -0.14 0.26 0.20 -0.55 8.42 8.19 3dvlB1 LYS 224 HA 0.10 0.16 0.40 -0.75 4.32 4.22 3dvlB1 LYS 224 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 3dvlB1 LYS 224 HB3 0.01 0.08 -0.28 -0.04 1.79 1.55 3dvlB1 LYS 224 HG2 -0.06 -0.16 -0.11 -0.04 1.46 1.09 3dvlB1 LYS 224 HG3 -0.04 0.05 -0.28 -0.04 1.46 1.15 3dvlB1 LYS 224 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 3dvlB1 LYS 224 HD3 -0.04 -0.06 -0.11 -0.04 1.68 1.43 3dvlB1 LYS 224 HE2 -0.07 -0.06 -0.20 -0.04 2.99 2.62 3dvlB1 LYS 224 HE3 -0.01 0.12 -0.25 -0.04 2.99 2.80 3dvlB1 LEU 225 H 0.08 0.29 -0.02 -0.55 8.37 8.18 3dvlB1 LEU 225 HA -0.04 0.09 0.70 -0.75 4.35 4.35 3dvlB1 LEU 225 HB2 0.13 0.04 -0.09 -0.04 1.64 1.67 3dvlB1 LEU 225 HB3 0.03 0.08 -0.10 -0.04 1.64 1.60 3dvlB1 LEU 225 HG -0.41 -0.09 -0.35 -0.04 1.64 0.75 3dvlB1 LEU 225 HD13 -0.00 0.03 -0.14 -0.04 0.93 0.78 3dvlB1 LEU 225 HD23 -0.05 0.01 0.06 -0.04 0.89 0.87 3dvlB1 ARG 226 H 0.02 0.48 0.15 -0.55 8.46 8.55 3dvlB1 ARG 226 HA 0.04 -0.03 0.47 -0.75 4.34 4.07 3dvlB1 ARG 226 HB2 0.03 0.00 0.22 -0.04 1.90 2.11 3dvlB1 ARG 226 HB3 0.03 0.01 0.02 -0.04 1.80 1.82 3dvlB1 ARG 226 HG2 0.04 -0.05 0.08 -0.04 1.67 1.70 3dvlB1 ARG 226 HG3 0.03 0.04 0.11 -0.04 1.67 1.82 3dvlB1 ARG 226 HD2 0.04 -0.06 0.13 -0.04 3.22 3.29 3dvlB1 ARG 226 HD3 0.04 -0.02 0.04 -0.04 3.22 3.24 3dvlB1 GLY 227 H 0.04 0.09 0.23 -0.55 8.43 8.24 3dvlB1 GLY 227 HA2 0.03 -0.04 0.41 -0.51 4.01 3.90 3dvlB1 GLY 227 HA3 0.03 0.15 0.55 -0.51 4.01 4.23 3dvlB1 THR 228 H 0.06 0.36 -0.40 -0.55 8.28 7.76 3dvlB1 THR 228 HA 0.05 0.19 1.05 -0.75 4.39 4.93 3dvlB1 THR 228 HB 0.08 0.09 0.16 -0.04 4.32 4.61 3dvlB1 THR 228 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 3dvlB1 SER 229 H 0.09 0.17 0.17 -0.55 8.46 8.35 3dvlB1 SER 229 HA -0.04 0.13 0.78 -0.75 4.49 4.61 3dvlB1 SER 229 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 3dvlB1 SER 229 HB3 0.04 -0.02 0.01 -0.04 3.93 3.92 3dvlB1 HIS 230 H -0.43 0.34 0.21 -0.55 8.41 7.98 3dvlB1 HIS 230 HA -0.92 0.08 0.31 -0.75 4.63 3.35 3dvlB1 HIS 230 HB2 -0.26 0.13 0.18 -0.04 3.26 3.26 3dvlB1 HIS 230 HB3 -0.19 0.11 -0.09 -0.04 3.20 2.99 3dvlB1 HIS 230 HD2 -0.05 0.09 -0.41 -0.04 6.97 6.56 3dvlB1 HIS 230 HE1 -0.02 0.11 -0.24 -0.04 7.75 7.56 3dvlB1 MET 231 H -0.29 0.78 0.33 -0.55 8.47 8.75 3dvlB1 MET 231 HA -0.06 0.06 0.78 -0.75 4.52 4.54 3dvlB1 MET 231 HB2 -0.10 -0.06 0.08 -0.04 2.15 2.02 3dvlB1 MET 231 HB3 0.11 -0.01 0.06 -0.04 2.03 2.15 3dvlB1 MET 231 HG2 0.10 0.01 0.02 -0.04 2.63 2.72 3dvlB1 MET 231 HG3 -0.15 0.15 0.21 -0.04 2.56 2.73 3dvlB1 MET 231 HE3 0.07 -0.02 -0.16 -0.04 2.10 1.96 3dvlB1 LYS 232 H 0.07 0.08 0.16 -0.55 8.42 8.18 3dvlB1 LYS 232 HA 0.15 0.30 0.87 -0.75 4.32 4.88 3dvlB1 LYS 232 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 3dvlB1 LYS 232 HB3 0.03 -0.04 0.04 -0.04 1.79 1.77 3dvlB1 LYS 232 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.37 3dvlB1 LYS 232 HG3 -0.00 0.11 -0.03 -0.04 1.46 1.49 3dvlB1 LYS 232 HD2 -0.27 0.04 -0.29 -0.04 1.69 1.13 3dvlB1 LYS 232 HD3 -0.11 -0.04 0.03 -0.04 1.68 1.52 3dvlB1 LYS 232 HE2 -0.15 -0.05 -0.01 -0.04 2.99 2.75 3dvlB1 LYS 232 HE3 -0.58 0.04 -0.09 -0.04 2.99 2.32 3dvlB1 GLY 233 H 0.09 0.15 0.15 -0.55 8.43 8.28 3dvlB1 GLY 233 HA2 0.02 -0.04 0.31 -0.51 4.01 3.78 3dvlB1 GLY 233 HA3 -0.06 0.15 0.54 -0.51 4.01 4.13 3dvlB1 GLU 234 H -0.12 0.09 0.17 -0.55 8.60 8.18 3dvlB1 GLU 234 HA 0.05 0.28 0.78 -0.75 4.29 4.66 3dvlB1 GLU 234 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 3dvlB1 GLU 234 HB3 0.04 -0.02 -0.06 -0.04 1.99 1.91 3dvlB1 GLU 234 HG2 0.07 0.04 -0.18 -0.04 2.34 2.23 3dvlB1 GLU 234 HG3 0.06 -0.05 -0.11 -0.04 2.34 2.20 3dvlB1 TYR 235 H 0.22 0.43 0.34 -0.55 8.29 8.73 3dvlB1 TYR 235 HA 0.12 0.17 0.82 -0.75 4.56 4.91 3dvlB1 TYR 235 HB2 0.11 -0.03 0.06 -0.04 3.06 3.16 3dvlB1 TYR 235 HB3 0.14 0.11 0.02 -0.04 2.98 3.21 3dvlB1 TYR 235 HD2 0.07 0.04 -0.05 -0.04 7.15 7.17 3dvlB1 TYR 235 HE2 0.04 -0.05 -0.28 -0.04 6.85 6.52 3dvlB1 PRO 236 HA 0.20 0.37 0.84 -0.51 4.44 5.34 3dvlB1 PRO 236 HB2 0.18 -0.03 0.10 -0.04 2.28 2.49 3dvlB1 PRO 236 HB3 0.11 -0.00 0.16 -0.04 2.02 2.24 3dvlB1 PRO 236 HG2 0.28 0.04 0.19 -0.04 2.03 2.50 3dvlB1 PRO 236 HG3 0.12 0.01 0.11 -0.04 2.03 2.24 3dvlB1 PRO 236 HD2 0.30 0.18 0.36 -0.04 3.68 4.47 3dvlB1 PRO 236 HD3 0.10 0.13 0.15 -0.04 3.65 3.98 3dvlB1 PHE 237 H 0.12 0.47 0.32 -0.55 8.34 8.70 3dvlB1 PHE 237 HA 0.26 0.22 0.79 -0.75 4.62 5.15 3dvlB1 PHE 237 HB2 0.09 0.06 -0.23 -0.04 3.15 3.03 3dvlB1 PHE 237 HB3 0.15 0.03 -0.40 -0.04 3.06 2.80 3dvlB1 PHE 237 HD2 0.11 0.10 -0.40 -0.04 7.28 7.05 3dvlB1 PHE 237 HE2 0.07 0.02 -0.26 -0.04 7.38 7.17 3dvlB1 PHE 237 HZ 0.06 0.21 -0.05 -0.04 7.32 7.50 3dvlB1 THR 238 H 0.42 0.63 0.38 -0.55 8.28 9.17 3dvlB1 THR 238 HA 0.08 0.12 0.87 -0.75 4.39 4.70 3dvlB1 THR 238 HB 0.27 0.03 0.01 -0.04 4.32 4.59 3dvlB1 THR 238 HG23 0.13 0.01 -0.13 -0.04 1.22 1.19 3dvlB1 ILE 239 H 0.11 0.24 0.09 -0.55 8.25 8.14 3dvlB1 ILE 239 HA 0.21 0.19 0.71 -0.75 4.18 4.53 3dvlB1 ILE 239 HB 0.12 -0.01 0.16 -0.04 1.89 2.12 3dvlB1 ILE 239 HG12 0.33 0.01 -0.16 -0.04 1.49 1.63 3dvlB1 ILE 239 HG13 0.26 -0.02 -0.21 -0.04 1.21 1.19 3dvlB1 ILE 239 HG23 0.20 -0.00 -0.21 -0.04 0.93 0.88 3dvlB1 ILE 239 HD13 0.18 -0.00 -0.15 -0.04 0.88 0.87 3dvlB1 THR 240 H 0.15 0.62 0.05 -0.55 8.28 8.55 3dvlB1 THR 240 HA 0.07 0.23 0.84 -0.75 4.39 4.77 3dvlB1 THR 240 HB 0.07 0.00 0.14 -0.04 4.32 4.49 3dvlB1 THR 240 HG23 0.14 0.04 -0.22 -0.04 1.22 1.15 3dvlB1 ASP 241 H -0.07 0.18 0.14 -0.55 8.40 8.11 3dvlB1 ASP 241 HA -0.19 0.20 0.54 -0.75 4.63 4.41 3dvlB1 ASP 241 HB2 -0.38 -0.03 0.11 -0.04 2.71 2.37 3dvlB1 ASP 241 HB3 -0.37 0.10 0.11 -0.04 2.70 2.51 3dvlB1 HIS 242 H 0.04 -0.03 -0.36 -0.55 8.41 7.52 3dvlB1 HIS 242 HA 0.21 0.36 0.86 -0.75 4.63 5.31 3dvlB1 HIS 242 HB2 0.13 -0.06 -0.02 -0.04 3.26 3.28 3dvlB1 HIS 242 HB3 0.20 0.05 0.13 -0.04 3.20 3.54 3dvlB1 HIS 242 HD2 0.09 -0.04 -0.05 -0.04 6.97 6.93 3dvlB1 HIS 242 HE1 0.09 0.03 -0.06 -0.04 7.75 7.77 3dvlB1 GLY 243 H 0.23 0.34 -0.57 -0.55 8.43 7.89 3dvlB1 GLY 243 HA2 -0.40 0.03 0.21 -0.51 4.01 3.34 3dvlB1 GLY 243 HA3 -0.00 0.10 0.42 -0.51 4.01 4.01 3dvlB1 ILE 244 H -0.03 0.10 0.10 -0.55 8.25 7.87 3dvlB1 ILE 244 HA 0.15 0.23 0.69 -0.75 4.18 4.49 3dvlB1 ILE 244 HB -0.08 -0.02 0.09 -0.04 1.89 1.84 3dvlB1 ILE 244 HG12 -0.05 0.04 -0.10 -0.04 1.49 1.34 3dvlB1 ILE 244 HG13 0.03 -0.08 -0.06 -0.04 1.21 1.05 3dvlB1 ILE 244 HG23 -0.21 -0.00 -0.37 -0.04 0.93 0.31 3dvlB1 ILE 244 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3dvlB1 ASN 245 H 0.20 0.74 0.40 -0.55 8.53 9.32 3dvlB1 ASN 245 HA -0.07 0.23 1.05 -0.75 4.76 5.22 3dvlB1 ASN 245 HB2 0.06 0.04 -0.13 -0.04 2.88 2.81 3dvlB1 ASN 245 HB3 -0.00 -0.13 0.09 -0.04 2.79 2.70 3dvlB1 ASN 245 HD21 -0.44 0.04 -0.16 -0.04 7.03 6.42 3dvlB1 ASN 245 HD22 -1.18 -0.09 -0.27 -0.04 7.74 6.16 3dvlB1 ILE 246 H -0.15 0.61 0.20 -0.55 8.25 8.36 3dvlB1 ILE 246 HA 0.08 0.21 1.19 -0.75 4.18 4.90 3dvlB1 ILE 246 HB -0.01 -0.08 0.01 -0.04 1.89 1.77 3dvlB1 ILE 246 HG12 -0.04 -0.01 -0.31 -0.04 1.49 1.08 3dvlB1 ILE 246 HG13 -0.03 -0.01 -0.30 -0.04 1.21 0.83 3dvlB1 ILE 246 HG23 0.17 0.02 -0.28 -0.04 0.93 0.80 3dvlB1 ILE 246 HD13 0.12 -0.03 -0.24 -0.04 0.88 0.69 3dvlB1 PHE 247 H 0.39 0.53 0.19 -0.55 8.34 8.90 3dvlB1 PHE 247 HA 0.07 0.26 0.94 -0.75 4.62 5.14 3dvlB1 PHE 247 HB2 0.11 -0.05 0.16 -0.04 3.15 3.33 3dvlB1 PHE 247 HB3 0.07 0.04 -0.01 -0.04 3.06 3.11 3dvlB1 PHE 247 HD2 0.08 0.07 -0.12 -0.04 7.28 7.26 3dvlB1 PHE 247 HE2 0.07 -0.02 -0.16 -0.04 7.38 7.23 3dvlB1 PHE 247 HZ 0.08 -0.04 -0.11 -0.04 7.32 7.20 3dvlB1 PRO 248 HA 0.09 0.15 0.63 -0.51 4.44 4.80 3dvlB1 PRO 248 HB2 -0.03 -0.00 0.20 -0.04 2.28 2.41 3dvlB1 PRO 248 HB3 -0.27 0.07 0.06 -0.04 2.02 1.84 3dvlB1 PRO 248 HG2 -0.07 0.01 0.07 -0.04 2.03 2.00 3dvlB1 PRO 248 HG3 -0.13 0.05 -0.14 -0.04 2.03 1.77 3dvlB1 PRO 248 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 3dvlB1 PRO 248 HD3 -0.00 0.59 0.15 -0.04 3.65 4.34 3dvlB1 LEU 249 H 0.27 0.48 -0.22 -0.55 8.37 8.35 3dvlB1 LEU 249 HA 0.12 0.07 0.22 -0.75 4.35 4.01 3dvlB1 LEU 249 HB2 0.12 0.00 0.03 -0.04 1.64 1.76 3dvlB1 LEU 249 HB3 0.06 0.05 0.08 -0.04 1.64 1.79 3dvlB1 LEU 249 HG 0.19 0.10 0.04 -0.04 1.64 1.93 3dvlB1 LEU 249 HD13 0.02 0.04 -0.01 -0.04 0.93 0.94 3dvlB1 LEU 249 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.85 3dvlB1 GLY 250 H 0.26 0.00 -0.70 -0.55 8.43 7.45 3dvlB1 GLY 250 HA2 0.09 0.20 0.73 -0.51 4.01 4.52 3dvlB1 GLY 250 HA3 0.17 0.00 0.25 -0.51 4.01 3.92 3dvlB1 ALA 251 H 0.09 0.89 0.01 -0.55 8.40 8.86 3dvlB1 ALA 251 HA 0.05 0.14 0.63 -0.75 4.34 4.41 3dvlB1 ALA 251 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 3dvlB1 MET 252 H 0.06 0.09 -0.35 -0.55 8.47 7.72 3dvlB1 MET 252 HA 0.04 0.01 0.43 -0.75 4.52 4.25 3dvlB1 MET 252 HB2 0.07 -0.06 -0.02 -0.04 2.15 2.10 3dvlB1 MET 252 HB3 0.05 0.08 -0.01 -0.04 2.03 2.11 3dvlB1 MET 252 HG2 0.03 0.12 -0.43 -0.04 2.63 2.31 3dvlB1 MET 252 HG3 0.05 -0.02 -0.05 -0.04 2.56 2.49 3dvlB1 MET 252 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.97 3dvlB1 ARG 253 H 0.02 0.10 0.16 -0.55 8.46 8.18 3dvlB1 ARG 253 HA 0.01 0.20 0.70 -0.75 4.34 4.50 3dvlB1 ARG 253 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 3dvlB1 ARG 253 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.69 3dvlB1 ARG 253 HG2 0.01 0.03 -0.07 -0.04 1.67 1.59 3dvlB1 ARG 253 HG3 0.01 0.13 -0.00 -0.04 1.67 1.77 3dvlB1 ARG 253 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3dvlB1 ARG 253 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3dvlB1 LEU 254 H 0.00 0.18 0.06 -0.55 8.37 8.08 3dvlB1 LEU 254 HA -0.00 0.12 0.52 -0.75 4.35 4.23 3dvlB1 LEU 254 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 3dvlB1 LEU 254 HB3 -0.00 0.00 0.20 -0.04 1.64 1.80 3dvlB1 LEU 254 HG -0.01 0.01 0.09 -0.04 1.64 1.69 3dvlB1 LEU 254 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3dvlB1 LEU 254 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 3dvlB1 THR 255 H -0.00 0.43 -0.58 -0.55 8.28 7.59 3dvlB1 THR 255 HA -0.01 0.20 0.75 -0.75 4.39 4.58 3dvlB1 THR 255 HB -0.00 0.02 0.06 -0.04 4.32 4.36 3dvlB1 THR 255 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20 3dvlB1 GLN 256 H -0.01 0.09 -0.16 -0.55 8.47 7.85 3dvlB1 GLN 256 HA -0.01 0.10 0.61 -0.75 4.36 4.30 3dvlB1 GLN 256 HB2 -0.01 0.11 -0.19 -0.04 2.15 2.02 3dvlB1 GLN 256 HB3 -0.01 0.02 -0.22 -0.04 2.02 1.76 3dvlB1 GLN 256 HG2 -0.01 -0.11 -0.01 -0.04 2.40 2.23 3dvlB1 GLN 256 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.28 3dvlB1 GLN 256 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3dvlB1 GLN 256 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.58 3dvlB1 ARG 257 H -0.01 0.16 0.18 -0.55 8.46 8.23 3dvlB1 ARG 257 HA -0.01 0.03 0.43 -0.75 4.34 4.04 3dvlB1 ARG 257 HB2 -0.01 0.06 0.13 -0.04 1.90 2.04 3dvlB1 ARG 257 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 3dvlB1 ARG 257 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 3dvlB1 ARG 257 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 3dvlB1 ARG 257 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3dvlB1 ARG 257 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3dvlB1 SER 258 H -0.02 0.14 0.13 -0.55 8.46 8.17 3dvlB1 SER 258 HA -0.03 0.17 1.04 -0.75 4.49 4.90 3dvlB1 SER 258 HB2 -0.04 0.09 -0.18 -0.04 3.95 3.77 3dvlB1 SER 258 HB3 -0.05 -0.05 0.13 -0.04 3.93 3.92 3dvlB1 SER 259 H -0.02 0.15 0.14 -0.55 8.46 8.18 3dvlB1 SER 259 HA -0.02 0.23 0.92 -0.75 4.49 4.87 3dvlB1 SER 259 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 3dvlB1 SER 259 HB3 0.02 0.08 0.04 -0.04 3.93 4.02 3dvlB1 ASN 260 H 0.04 0.11 0.20 -0.55 8.53 8.33 3dvlB1 ASN 260 HA 0.03 0.22 0.79 -0.75 4.76 5.05 3dvlB1 ASN 260 HB2 0.04 -0.04 0.10 -0.04 2.88 2.94 3dvlB1 ASN 260 HB3 0.12 -0.00 0.05 -0.04 2.79 2.92 3dvlB1 ASN 260 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 3dvlB1 ASN 260 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 3dvlB1 VAL 261 H 0.11 -0.08 0.01 -0.55 8.24 7.73 3dvlB1 VAL 261 HA 0.11 0.07 0.48 -0.75 4.13 4.03 3dvlB1 VAL 261 HB 0.10 -0.06 0.04 -0.04 2.12 2.16 3dvlB1 VAL 261 HG13 0.06 0.08 0.05 -0.04 0.97 1.11 3dvlB1 VAL 261 HG23 0.05 -0.02 0.10 -0.04 0.95 1.04 3dvlB1 ARG 262 H 0.07 0.09 0.22 -0.55 8.46 8.29 3dvlB1 ARG 262 HA 0.07 0.26 0.91 -0.75 4.34 4.83 3dvlB1 ARG 262 HB2 -0.00 -0.12 0.07 -0.04 1.90 1.81 3dvlB1 ARG 262 HB3 -0.05 0.12 0.08 -0.04 1.80 1.91 3dvlB1 ARG 262 HG2 0.06 0.01 -0.42 -0.04 1.67 1.28 3dvlB1 ARG 262 HG3 -0.01 -0.06 -0.03 -0.04 1.67 1.53 3dvlB1 ARG 262 HD2 -0.20 0.15 -0.48 -0.04 3.22 2.64 3dvlB1 ARG 262 HD3 -0.53 -0.06 -0.45 -0.04 3.22 2.13 3dvlB1 VAL 263 H 0.03 0.67 0.28 -0.55 8.24 8.66 3dvlB1 VAL 263 HA -0.00 0.11 0.61 -0.75 4.13 4.10 3dvlB1 VAL 263 HB 0.09 -0.01 -0.19 -0.04 2.12 1.97 3dvlB1 VAL 263 HG13 -0.03 -0.02 0.06 -0.04 0.97 0.94 3dvlB1 VAL 263 HG23 0.09 0.08 -0.46 -0.04 0.95 0.62 3dvlB1 SER 264 H -0.07 0.21 0.09 -0.55 8.46 8.15 3dvlB1 SER 264 HA -0.18 0.16 0.95 -0.75 4.49 4.67 3dvlB1 SER 264 HB2 -0.08 0.10 -0.00 -0.04 3.95 3.93 3dvlB1 SER 264 HB3 -0.09 0.11 0.02 -0.04 3.93 3.93 3dvlB1 SER 265 H -0.33 0.09 0.16 -0.55 8.46 7.83 3dvlB1 SER 265 HA -0.09 0.24 0.47 -0.75 4.49 4.36 3dvlB1 SER 265 HB2 -0.18 0.06 0.04 -0.04 3.95 3.82 3dvlB1 SER 265 HB3 -1.27 0.06 0.02 -0.04 3.93 2.69 3dvlB1 GLY 266 H -0.11 -0.01 -0.27 -0.55 8.43 7.50 3dvlB1 GLY 266 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 3dvlB1 GLY 266 HA3 0.00 0.49 0.58 -0.51 4.01 4.57 3dvlB1 VAL 267 H -0.11 -0.01 -0.29 -0.55 8.24 7.28 3dvlB1 VAL 267 HA -0.06 0.29 0.91 -0.75 4.13 4.51 3dvlB1 VAL 267 HB -0.10 -0.07 0.04 -0.04 2.12 1.95 3dvlB1 VAL 267 HG13 -0.09 -0.06 -0.11 -0.04 0.97 0.67 3dvlB1 VAL 267 HG23 -0.08 0.07 -0.26 -0.04 0.95 0.64 3dvlB1 VAL 268 H -0.05 0.32 0.06 -0.55 8.24 8.02 3dvlB1 VAL 268 HA -0.06 0.07 0.31 -0.75 4.13 3.69 3dvlB1 VAL 268 HB -0.03 -0.01 0.12 -0.04 2.12 2.16 3dvlB1 VAL 268 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 3dvlB1 VAL 268 HG23 -0.03 0.04 0.05 -0.04 0.95 0.96 3dvlB1 ARG 269 H -0.04 0.17 -0.02 -0.55 8.46 8.02 3dvlB1 ARG 269 HA -0.01 0.09 0.36 -0.75 4.34 4.02 3dvlB1 ARG 269 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 3dvlB1 ARG 269 HB3 -0.04 -0.02 0.03 -0.04 1.80 1.73 3dvlB1 ARG 269 HG2 -0.01 0.17 0.08 -0.04 1.67 1.88 3dvlB1 ARG 269 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 3dvlB1 ARG 269 HD2 0.00 -0.07 0.09 -0.04 3.22 3.20 3dvlB1 ARG 269 HD3 -0.00 0.02 0.07 -0.04 3.22 3.27 3dvlB1 LEU 270 H -0.07 0.09 -0.66 -0.55 8.37 7.18 3dvlB1 LEU 270 HA -0.05 0.07 0.41 -0.75 4.35 4.02 3dvlB1 LEU 270 HB2 -0.10 -0.06 0.04 -0.04 1.64 1.48 3dvlB1 LEU 270 HB3 -0.15 -0.00 0.02 -0.04 1.64 1.47 3dvlB1 LEU 270 HG -0.09 -0.00 -0.08 -0.04 1.64 1.43 3dvlB1 LEU 270 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 3dvlB1 LEU 270 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 3dvlB1 ASP 271 H -0.12 0.53 0.09 -0.55 8.40 8.35 3dvlB1 ASP 271 HA -0.16 -0.03 0.37 -0.75 4.63 4.05 3dvlB1 ASP 271 HB2 -0.08 0.22 0.18 -0.04 2.71 3.00 3dvlB1 ASP 271 HB3 -0.08 0.05 -0.09 -0.04 2.70 2.54 3dvlB1 GLU 272 H -0.01 0.40 -0.39 -0.55 8.60 8.06 3dvlB1 GLU 272 HA 0.07 0.02 0.47 -0.75 4.29 4.10 3dvlB1 GLU 272 HB2 0.04 0.11 0.15 -0.04 2.09 2.35 3dvlB1 GLU 272 HB3 0.09 0.00 -0.01 -0.04 1.99 2.04 3dvlB1 GLU 272 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 3dvlB1 GLU 272 HG3 0.00 0.01 -0.05 -0.04 2.34 2.27 3dvlB1 MET 273 H 0.04 0.48 0.05 -0.55 8.47 8.49 3dvlB1 MET 273 HA 0.07 -0.02 0.48 -0.75 4.52 4.30 3dvlB1 MET 273 HB2 -0.00 0.13 0.18 -0.04 2.15 2.42 3dvlB1 MET 273 HB3 -0.02 -0.04 0.13 -0.04 2.03 2.06 3dvlB1 MET 273 HG2 0.02 -0.07 0.09 -0.04 2.63 2.63 3dvlB1 MET 273 HG3 0.02 0.16 0.19 -0.04 2.56 2.89 3dvlB1 MET 273 HE3 -0.00 -0.02 -0.08 -0.04 2.10 1.96 3dvlB1 CYS 274 H 0.03 0.45 -0.45 -0.55 8.50 7.98 3dvlB1 CYS 274 HA 0.05 0.07 0.60 -0.75 4.58 4.55 3dvlB1 CYS 274 HB2 0.00 -0.07 -0.04 -0.04 2.97 2.82 3dvlB1 CYS 274 HB3 0.08 0.21 0.00 -0.04 2.97 3.22 3dvlB1 GLY 275 H 0.26 0.39 -0.67 -0.55 8.43 7.87 3dvlB1 GLY 275 HA2 0.54 0.07 0.36 -0.51 4.01 4.47 3dvlB1 GLY 275 HA3 0.55 -0.17 0.41 -0.51 4.01 4.29 3dvlB1 GLY 276 H 0.07 0.45 0.13 -0.55 8.43 8.53 3dvlB1 GLY 276 HA2 -0.00 -0.12 0.23 -0.51 4.01 3.61 3dvlB1 GLY 276 HA3 -0.00 0.21 0.93 -0.51 4.01 4.64 3dvlB1 GLY 277 H -0.04 0.25 0.01 -0.55 8.43 8.10 3dvlB1 GLY 277 HA2 -0.20 -0.25 0.38 -0.51 4.01 3.43 3dvlB1 GLY 277 HA3 -0.11 0.28 0.77 -0.51 4.01 4.43 3dvlB1 PHE 278 H -0.14 0.23 0.16 -0.55 8.34 8.04 3dvlB1 PHE 278 HA -0.05 0.04 0.50 -0.75 4.62 4.35 3dvlB1 PHE 278 HB2 0.11 0.02 -0.18 -0.04 3.15 3.06 3dvlB1 PHE 278 HB3 0.11 0.14 -0.13 -0.04 3.06 3.14 3dvlB1 PHE 278 HD2 0.22 0.10 -0.19 -0.04 7.28 7.37 3dvlB1 PHE 278 HE2 0.07 0.02 -0.11 -0.04 7.38 7.33 3dvlB1 PHE 278 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.12 3dvlB1 PHE 279 H 0.24 0.03 0.03 -0.55 8.34 8.08 3dvlB1 PHE 279 HA 0.11 0.33 0.54 -0.75 4.62 4.84 3dvlB1 PHE 279 HB2 0.08 -0.10 -0.04 -0.04 3.15 3.04 3dvlB1 PHE 279 HB3 0.07 0.05 -0.11 -0.04 3.06 3.03 3dvlB1 PHE 279 HD2 0.07 0.06 -0.10 -0.04 7.28 7.27 3dvlB1 PHE 279 HE2 0.07 -0.14 -0.01 -0.04 7.38 7.26 3dvlB1 PHE 279 HZ 0.08 0.07 -0.26 -0.04 7.32 7.17 3dvlB1 LYS 280 H 0.24 0.47 -0.05 -0.55 8.42 8.53 3dvlB1 LYS 280 HA 0.15 0.04 0.22 -0.75 4.32 3.98 3dvlB1 LYS 280 HB2 0.10 0.01 -0.10 -0.04 1.87 1.84 3dvlB1 LYS 280 HB3 0.11 -0.13 0.02 -0.04 1.79 1.74 3dvlB1 LYS 280 HG2 0.07 0.08 -0.22 -0.04 1.46 1.34 3dvlB1 LYS 280 HG3 0.07 0.03 0.04 -0.04 1.46 1.56 3dvlB1 LYS 280 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 3dvlB1 LYS 280 HD3 0.05 -0.12 -0.01 -0.04 1.68 1.56 3dvlB1 LYS 280 HE2 0.03 0.20 0.11 -0.04 2.99 3.29 3dvlB1 LYS 280 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 3dvlB1 ASP 281 H 0.14 0.05 -0.22 -0.55 8.40 7.81 3dvlB1 ASP 281 HA 0.07 0.21 0.56 -0.75 4.63 4.71 3dvlB1 ASP 281 HB2 0.01 -0.06 0.24 -0.04 2.71 2.86 3dvlB1 ASP 281 HB3 0.01 0.14 0.15 -0.04 2.70 2.95 3dvlB1 SER 282 H 0.10 0.49 0.05 -0.55 8.46 8.55 3dvlB1 SER 282 HA 0.06 -0.00 0.22 -0.75 4.49 4.02 3dvlB1 SER 282 HB2 0.11 -0.15 0.14 -0.04 3.95 4.00 3dvlB1 SER 282 HB3 0.20 0.24 -0.20 -0.04 3.93 4.13 3dvlB1 ILE 283 H 0.05 0.11 0.20 -0.55 8.25 8.05 3dvlB1 ILE 283 HA 0.15 0.27 0.96 -0.75 4.18 4.80 3dvlB1 ILE 283 HB 0.03 -0.14 0.26 -0.04 1.89 2.01 3dvlB1 ILE 283 HG12 0.07 -0.02 -0.11 -0.04 1.49 1.38 3dvlB1 ILE 283 HG13 0.03 0.04 0.02 -0.04 1.21 1.26 3dvlB1 ILE 283 HG23 0.08 0.01 -0.04 -0.04 0.93 0.94 3dvlB1 ILE 283 HD13 0.33 0.05 0.03 -0.04 0.88 1.25 3dvlB1 ILE 284 H -0.05 1.19 0.51 -0.55 8.25 9.35 3dvlB1 ILE 284 HA -0.15 0.17 1.15 -0.75 4.18 4.59 3dvlB1 ILE 284 HB -0.47 -0.12 0.10 -0.04 1.89 1.36 3dvlB1 ILE 284 HG12 -0.29 0.25 -0.09 -0.04 1.49 1.32 3dvlB1 ILE 284 HG13 -0.91 -0.02 -0.13 -0.04 1.21 0.11 3dvlB1 ILE 284 HG23 -0.65 -0.03 -0.07 -0.04 0.93 0.14 3dvlB1 ILE 284 HD13 -0.45 0.00 -0.23 -0.04 0.88 0.16 3dvlB1 LEU 285 H -0.08 0.88 0.43 -0.55 8.37 9.07 3dvlB1 LEU 285 HA 0.03 0.39 1.30 -0.75 4.35 5.32 3dvlB1 LEU 285 HB2 0.02 0.01 -0.11 -0.04 1.64 1.52 3dvlB1 LEU 285 HB3 -0.01 0.01 0.13 -0.04 1.64 1.73 3dvlB1 LEU 285 HG -0.00 -0.02 -0.53 -0.04 1.64 1.05 3dvlB1 LEU 285 HD13 0.05 0.07 -0.15 -0.04 0.93 0.85 3dvlB1 LEU 285 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 3dvlB1 ALA 286 H -0.02 0.55 0.31 -0.55 8.40 8.70 3dvlB1 ALA 286 HA -0.04 0.51 1.06 -0.75 4.34 5.12 3dvlB1 ALA 286 HB3 -0.04 -0.04 0.05 -0.04 1.41 1.33 3dvlB1 THR 287 H -0.03 0.69 0.47 -0.55 8.28 8.86 3dvlB1 THR 287 HA -0.01 0.27 1.14 -0.75 4.39 5.03 3dvlB1 THR 287 HB -0.06 -0.00 -0.09 -0.04 4.32 4.12 3dvlB1 THR 287 HG23 -0.03 0.08 0.04 -0.04 1.22 1.27 3dvlB1 GLY 288 H -0.00 0.43 0.46 -0.55 8.43 8.77 3dvlB1 GLY 288 HA2 -0.03 0.18 0.61 -0.51 4.01 4.26 3dvlB1 GLY 288 HA3 -0.03 0.05 0.50 -0.51 4.01 4.02 3dvlB1 ALA 289 H -0.01 0.17 0.24 -0.55 8.40 8.26 3dvlB1 ALA 289 HA 0.10 0.12 0.44 -0.75 4.34 4.24 3dvlB1 ALA 289 HB3 0.27 0.00 0.17 -0.04 1.41 1.82 3dvlB1 THR 290 H 0.13 0.17 0.15 -0.55 8.28 8.18 3dvlB1 THR 290 HA 0.08 -0.03 0.46 -0.75 4.39 4.15 3dvlB1 THR 290 HB 0.06 0.05 0.13 -0.04 4.32 4.53 3dvlB1 THR 290 HG23 0.04 0.02 0.04 -0.04 1.22 1.28 3dvlB1 GLY 291 H 0.11 0.06 0.13 -0.55 8.43 8.18 3dvlB1 GLY 291 HA2 0.14 -0.01 0.34 -0.51 4.01 3.98 3dvlB1 GLY 291 HA3 0.21 0.18 0.29 -0.51 4.01 4.17 3dvlB1 THR 292 H 0.03 0.47 -0.64 -0.55 8.28 7.59 3dvlB1 THR 292 HA -0.22 0.15 0.23 -0.75 4.39 3.80 3dvlB1 THR 292 HB -0.10 -0.02 -0.10 -0.04 4.32 4.07 3dvlB1 THR 292 HG23 -0.72 0.04 -0.16 -0.04 1.22 0.34 3dvlB1 GLY 293 H 0.08 -0.09 -0.47 -0.55 8.43 7.40 3dvlB1 GLY 293 HA2 0.07 0.01 0.14 -0.51 4.01 3.73 3dvlB1 GLY 293 HA3 0.09 0.36 0.74 -0.51 4.01 4.69 3dvlB1 LYS 294 H 0.04 0.10 -0.08 -0.55 8.42 7.92 3dvlB1 LYS 294 HA -0.01 0.17 0.29 -0.75 4.32 4.01 3dvlB1 LYS 294 HB2 0.05 -0.12 0.03 -0.04 1.87 1.79 3dvlB1 LYS 294 HB3 0.03 0.01 -0.13 -0.04 1.79 1.67 3dvlB1 LYS 294 HG2 0.02 0.09 -0.05 -0.04 1.46 1.48 3dvlB1 LYS 294 HG3 0.00 0.04 -0.25 -0.04 1.46 1.21 3dvlB1 LYS 294 HD2 0.01 0.11 -0.05 -0.04 1.69 1.71 3dvlB1 LYS 294 HD3 0.02 -0.09 -0.14 -0.04 1.68 1.42 3dvlB1 LYS 294 HE2 0.05 -0.13 -0.12 -0.04 2.99 2.75 3dvlB1 LYS 294 HE3 0.04 -0.00 -0.34 -0.04 2.99 2.64 3dvlB1 THR 295 H 0.09 0.06 -0.17 -0.55 8.28 7.71 3dvlB1 THR 295 HA 0.11 0.06 0.28 -0.75 4.39 4.09 3dvlB1 THR 295 HB 0.26 0.04 -0.07 -0.04 4.32 4.52 3dvlB1 THR 295 HG23 0.27 0.03 -0.09 -0.04 1.22 1.40 3dvlB1 LEU 296 H -0.10 0.08 -0.71 -0.55 8.37 7.10 3dvlB1 LEU 296 HA -0.79 0.10 0.36 -0.75 4.35 3.26 3dvlB1 LEU 296 HB2 -0.95 -0.04 0.01 -0.04 1.64 0.62 3dvlB1 LEU 296 HB3 -0.34 0.22 0.12 -0.04 1.64 1.60 3dvlB1 LEU 296 HG -0.43 -0.01 -0.29 -0.04 1.64 0.87 3dvlB1 LEU 296 HD13 -1.63 0.01 -0.01 -0.04 0.93 -0.74 3dvlB1 LEU 296 HD23 -0.41 -0.00 -0.10 -0.04 0.89 0.34 3dvlB1 LEU 297 H -0.13 0.44 -0.01 -0.55 8.37 8.13 3dvlB1 LEU 297 HA -0.06 0.04 0.33 -0.75 4.35 3.90 3dvlB1 LEU 297 HB2 -0.04 0.07 0.07 -0.04 1.64 1.70 3dvlB1 LEU 297 HB3 -0.01 0.00 -0.05 -0.04 1.64 1.54 3dvlB1 LEU 297 HG -0.13 0.13 0.02 -0.04 1.64 1.62 3dvlB1 LEU 297 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.66 3dvlB1 LEU 297 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.63 3dvlB1 VAL 298 H 0.02 0.38 -0.42 -0.55 8.24 7.68 3dvlB1 VAL 298 HA 0.06 0.07 0.34 -0.75 4.13 3.84 3dvlB1 VAL 298 HB 0.11 0.04 0.04 -0.04 2.12 2.27 3dvlB1 VAL 298 HG13 0.14 0.00 -0.31 -0.04 0.97 0.76 3dvlB1 VAL 298 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 3dvlB1 SER 299 H 0.16 0.51 -0.10 -0.55 8.46 8.49 3dvlB1 SER 299 HA 0.52 -0.04 0.31 -0.75 4.49 4.53 3dvlB1 SER 299 HB2 0.11 0.16 0.21 -0.04 3.95 4.39 3dvlB1 SER 299 HB3 0.20 -0.01 -0.06 -0.04 3.93 4.01 3dvlB1 ARG 300 H 0.06 0.66 -0.21 -0.55 8.46 8.41 3dvlB1 ARG 300 HA 0.09 -0.01 0.42 -0.75 4.34 4.08 3dvlB1 ARG 300 HB2 -0.06 0.03 0.03 -0.04 1.90 1.86 3dvlB1 ARG 300 HB3 0.01 0.08 -0.00 -0.04 1.80 1.85 3dvlB1 ARG 300 HG2 -0.04 -0.08 -0.22 -0.04 1.67 1.28 3dvlB1 ARG 300 HG3 0.00 -0.09 0.07 -0.04 1.67 1.62 3dvlB1 ARG 300 HD2 0.00 -0.08 0.08 -0.04 3.22 3.19 3dvlB1 ARG 300 HD3 -0.05 0.00 0.03 -0.04 3.22 3.16 3dvlB1 PHE 301 H 0.27 0.47 -0.22 -0.55 8.34 8.31 3dvlB1 PHE 301 HA 0.04 0.09 0.43 -0.75 4.62 4.42 3dvlB1 PHE 301 HB2 0.12 0.03 0.13 -0.04 3.15 3.39 3dvlB1 PHE 301 HB3 0.08 0.06 0.18 -0.04 3.06 3.34 3dvlB1 PHE 301 HD2 0.21 -0.03 -0.18 -0.04 7.28 7.23 3dvlB1 PHE 301 HE2 0.20 0.00 -0.18 -0.04 7.38 7.37 3dvlB1 PHE 301 HZ 0.05 0.10 -0.21 -0.04 7.32 7.22 3dvlB1 VAL 302 H 0.25 0.48 -0.17 -0.55 8.24 8.25 3dvlB1 VAL 302 HA 0.01 0.10 0.43 -0.75 4.13 3.92 3dvlB1 VAL 302 HB 0.17 0.13 0.05 -0.04 2.12 2.42 3dvlB1 VAL 302 HG13 -0.10 -0.02 -0.28 -0.04 0.97 0.54 3dvlB1 VAL 302 HG23 0.11 -0.03 -0.20 -0.04 0.95 0.79 3dvlB1 GLU 303 H 0.16 0.42 -0.14 -0.55 8.60 8.49 3dvlB1 GLU 303 HA 0.11 0.05 0.40 -0.75 4.29 4.11 3dvlB1 GLU 303 HB2 0.26 0.03 0.02 -0.04 2.09 2.35 3dvlB1 GLU 303 HB3 0.11 0.09 0.10 -0.04 1.99 2.25 3dvlB1 GLU 303 HG2 0.07 -0.06 -0.04 -0.04 2.34 2.27 3dvlB1 GLU 303 HG3 0.12 -0.09 -0.03 -0.04 2.34 2.30 3dvlB1 ASN 304 H 0.00 0.40 -0.32 -0.55 8.53 8.06 3dvlB1 ASN 304 HA -0.03 -0.01 0.40 -0.75 4.76 4.37 3dvlB1 ASN 304 HB2 -0.04 -0.00 0.09 -0.04 2.88 2.88 3dvlB1 ASN 304 HB3 -0.13 0.22 -0.09 -0.04 2.79 2.76 3dvlB1 ASN 304 HD21 -0.08 -0.10 -0.05 -0.04 7.03 6.76 3dvlB1 ASN 304 HD22 -0.12 0.15 -0.59 -0.04 7.74 7.14 3dvlB1 ALA 305 H -0.10 0.32 -0.65 -0.55 8.40 7.42 3dvlB1 ALA 305 HA -0.09 0.11 0.53 -0.75 4.34 4.14 3dvlB1 ALA 305 HB3 -0.13 0.04 -0.09 -0.04 1.41 1.19 3dvlB1 CYS 306 H -0.01 0.35 -0.38 -0.55 8.50 7.92 3dvlB1 CYS 306 HA 0.00 0.30 0.85 -0.75 4.58 4.98 3dvlB1 CYS 306 HB2 0.04 0.08 0.16 -0.04 2.97 3.20 3dvlB1 CYS 306 HB3 0.03 -0.08 0.04 -0.04 2.97 2.92 3dvlB1 ALA 307 H -0.00 0.37 0.01 -0.55 8.40 8.24 3dvlB1 ALA 307 HA 0.01 0.04 0.42 -0.75 4.34 4.06 3dvlB1 ALA 307 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 3dvlB1 ASN 308 H -0.02 0.06 -0.96 -0.55 8.53 7.06 3dvlB1 ASN 308 HA -0.02 0.13 0.70 -0.75 4.76 4.82 3dvlB1 ASN 308 HB2 -0.04 0.06 0.01 -0.04 2.88 2.87 3dvlB1 ASN 308 HB3 -0.03 0.02 0.11 -0.04 2.79 2.85 3dvlB1 ASN 308 HD21 -0.04 -0.14 -0.03 -0.04 7.03 6.78 3dvlB1 ASN 308 HD22 -0.05 0.23 0.02 -0.04 7.74 7.89 3dvlB1 LYS 309 H -0.01 0.45 -0.47 -0.55 8.42 7.84 3dvlB1 LYS 309 HA -0.01 0.07 0.38 -0.75 4.32 4.01 3dvlB1 LYS 309 HB2 -0.01 0.03 -0.10 -0.04 1.87 1.74 3dvlB1 LYS 309 HB3 -0.01 -0.00 0.18 -0.04 1.79 1.91 3dvlB1 LYS 309 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 3dvlB1 LYS 309 HG3 -0.00 -0.01 -0.10 -0.04 1.46 1.31 3dvlB1 LYS 309 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3dvlB1 LYS 309 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 3dvlB1 LYS 309 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3dvlB1 LYS 309 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3dvlB1 GLU 310 H -0.02 0.61 0.15 -0.55 8.60 8.79 3dvlB1 GLU 310 HA -0.04 0.11 0.85 -0.75 4.29 4.45 3dvlB1 GLU 310 HB2 -0.04 0.01 0.10 -0.04 2.09 2.12 3dvlB1 GLU 310 HB3 -0.04 -0.06 0.14 -0.04 1.99 1.99 3dvlB1 GLU 310 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 3dvlB1 GLU 310 HG3 -0.03 0.19 -0.25 -0.04 2.34 2.20 3dvlB1 ARG 311 H -0.08 0.13 0.22 -0.55 8.46 8.18 3dvlB1 ARG 311 HA 0.01 0.48 0.99 -0.75 4.34 5.06 3dvlB1 ARG 311 HB2 -0.24 0.01 0.10 -0.04 1.90 1.73 3dvlB1 ARG 311 HB3 -0.48 -0.01 -0.03 -0.04 1.80 1.24 3dvlB1 ARG 311 HG2 -0.38 0.09 0.10 -0.04 1.67 1.44 3dvlB1 ARG 311 HG3 -0.27 -0.10 0.03 -0.04 1.67 1.30 3dvlB1 ARG 311 HD2 -0.57 0.08 0.03 -0.04 3.22 2.71 3dvlB1 ARG 311 HD3 -2.14 0.00 0.03 -0.04 3.22 1.08 3dvlB1 ALA 312 H 0.24 0.68 0.46 -0.55 8.40 9.24 3dvlB1 ALA 312 HA 0.12 0.23 0.95 -0.75 4.34 4.88 3dvlB1 ALA 312 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.30 3dvlB1 ILE 313 H 0.10 0.50 0.35 -0.55 8.25 8.66 3dvlB1 ILE 313 HA -0.20 0.34 1.18 -0.75 4.18 4.74 3dvlB1 ILE 313 HB 0.04 -0.05 0.11 -0.04 1.89 1.95 3dvlB1 ILE 313 HG12 -0.18 0.05 -0.10 -0.04 1.49 1.22 3dvlB1 ILE 313 HG13 0.23 0.01 -0.17 -0.04 1.21 1.23 3dvlB1 ILE 313 HG23 -1.02 -0.02 -0.20 -0.04 0.93 -0.34 3dvlB1 ILE 313 HD13 0.15 0.02 -0.17 -0.04 0.88 0.84 3dvlB1 LEU 314 H -0.30 0.74 0.32 -0.55 8.37 8.58 3dvlB1 LEU 314 HA 0.00 0.22 1.00 -0.75 4.35 4.83 3dvlB1 LEU 314 HB2 -0.10 0.06 -0.11 -0.04 1.64 1.46 3dvlB1 LEU 314 HB3 -0.20 -0.01 0.12 -0.04 1.64 1.51 3dvlB1 LEU 314 HG -0.04 -0.14 -0.21 -0.04 1.64 1.21 3dvlB1 LEU 314 HD13 0.08 0.03 -0.17 -0.04 0.93 0.83 3dvlB1 LEU 314 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.69 3dvlB1 PHE 315 H 0.28 0.80 0.31 -0.55 8.34 9.19 3dvlB1 PHE 315 HA -0.10 -0.02 0.85 -0.75 4.62 4.59 3dvlB1 PHE 315 HB2 0.24 -0.02 0.24 -0.04 3.15 3.58 3dvlB1 PHE 315 HB3 0.13 0.01 0.01 -0.04 3.06 3.17 3dvlB1 PHE 315 HD2 0.08 0.02 -0.09 -0.04 7.28 7.25 3dvlB1 PHE 315 HE2 0.09 0.07 -0.12 -0.04 7.38 7.39 3dvlB1 PHE 315 HZ 0.10 0.17 -0.08 -0.04 7.32 7.47 3dvlB1 ALA 316 H -0.17 -0.03 0.27 -0.55 8.40 7.92 3dvlB1 ALA 316 HA 0.06 0.11 1.05 -0.75 4.34 4.81 3dvlB1 ALA 316 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.36 3dvlB1 TYR 317 H 0.19 0.31 0.34 -0.55 8.29 8.58 3dvlB1 TYR 317 HA -0.03 0.38 0.96 -0.75 4.56 5.12 3dvlB1 TYR 317 HB2 0.02 0.14 0.16 -0.04 3.06 3.34 3dvlB1 TYR 317 HB3 -0.02 -0.02 0.16 -0.04 2.98 3.05 3dvlB1 TYR 317 HD2 -0.01 0.07 -0.21 -0.04 7.15 6.96 3dvlB1 TYR 317 HE2 -0.02 0.01 -0.18 -0.04 6.85 6.62 3dvlB1 GLU 318 H 0.06 -0.13 0.12 -0.55 8.60 8.11 3dvlB1 GLU 318 HA 0.05 0.32 1.09 -0.75 4.29 5.00 3dvlB1 GLU 318 HB2 0.08 -0.07 0.01 -0.04 2.09 2.07 3dvlB1 GLU 318 HB3 0.07 0.01 0.02 -0.04 1.99 2.05 3dvlB1 GLU 318 HG2 0.08 0.12 -0.12 -0.04 2.34 2.39 3dvlB1 GLU 318 HG3 0.12 0.01 -0.23 -0.04 2.34 2.20 3dvlB1 GLU 319 H 0.00 -0.02 0.06 -0.55 8.60 8.10 3dvlB1 GLU 319 HA -0.01 0.27 1.04 -0.75 4.29 4.83 3dvlB1 GLU 319 HB2 0.04 0.02 -0.04 -0.04 2.09 2.07 3dvlB1 GLU 319 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 3dvlB1 GLU 319 HG2 0.05 0.11 -0.24 -0.04 2.34 2.21 3dvlB1 GLU 319 HG3 0.07 -0.13 -0.16 -0.04 2.34 2.08 3dvlB1 SER 320 H -0.02 0.09 0.11 -0.55 8.46 8.09 3dvlB1 SER 320 HA -0.09 0.23 0.42 -0.75 4.49 4.30 3dvlB1 SER 320 HB2 -0.03 0.15 0.12 -0.04 3.95 4.14 3dvlB1 SER 320 HB3 -0.02 0.08 0.14 -0.04 3.93 4.09 3dvlB1 ARG 321 H -0.04 0.24 0.14 -0.55 8.46 8.25 3dvlB1 ARG 321 HA -0.01 0.13 0.36 -0.75 4.34 4.06 3dvlB1 ARG 321 HB2 -0.02 0.03 -0.05 -0.04 1.90 1.82 3dvlB1 ARG 321 HB3 -0.04 0.12 0.04 -0.04 1.80 1.88 3dvlB1 ARG 321 HG2 -0.05 -0.06 0.14 -0.04 1.67 1.66 3dvlB1 ARG 321 HG3 -0.03 -0.07 0.12 -0.04 1.67 1.64 3dvlB1 ARG 321 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.17 3dvlB1 ARG 321 HD3 -0.06 0.10 0.01 -0.04 3.22 3.24 3dvlB1 ALA 322 H -0.01 0.07 -0.10 -0.55 8.40 7.81 3dvlB1 ALA 322 HA -0.00 0.15 0.41 -0.75 4.34 4.15 3dvlB1 ALA 322 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 3dvlB1 GLN 323 H -0.01 0.03 -0.21 -0.55 8.47 7.73 3dvlB1 GLN 323 HA -0.03 0.10 0.41 -0.75 4.36 4.09 3dvlB1 GLN 323 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 3dvlB1 GLN 323 HB3 -0.01 0.01 0.00 -0.04 2.02 1.99 3dvlB1 GLN 323 HG2 -0.04 -0.00 -0.07 -0.04 2.40 2.25 3dvlB1 GLN 323 HG3 -0.03 0.04 0.05 -0.04 2.39 2.41 3dvlB1 GLN 323 HE21 0.01 0.08 0.03 -0.04 6.97 7.04 3dvlB1 GLN 323 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 3dvlB1 LEU 324 H 0.03 0.48 -0.38 -0.55 8.37 7.95 3dvlB1 LEU 324 HA 0.08 -0.02 0.26 -0.75 4.35 3.92 3dvlB1 LEU 324 HB2 0.09 0.18 0.07 -0.04 1.64 1.93 3dvlB1 LEU 324 HB3 0.27 0.01 -0.13 -0.04 1.64 1.75 3dvlB1 LEU 324 HG 0.06 -0.04 -0.12 -0.04 1.64 1.51 3dvlB1 LEU 324 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 3dvlB1 LEU 324 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.98 3dvlB1 LEU 325 H 0.06 0.29 -0.47 -0.55 8.37 7.71 3dvlB1 LEU 325 HA 0.11 0.01 0.46 -0.75 4.35 4.17 3dvlB1 LEU 325 HB2 0.04 0.14 0.22 -0.04 1.64 2.00 3dvlB1 LEU 325 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 3dvlB1 LEU 325 HG 0.24 -0.01 -0.04 -0.04 1.64 1.78 3dvlB1 LEU 325 HD13 0.05 0.05 -0.06 -0.04 0.93 0.93 3dvlB1 LEU 325 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 3dvlB1 ARG 326 H -0.03 0.53 0.03 -0.55 8.46 8.43 3dvlB1 ARG 326 HA -0.04 0.03 0.38 -0.75 4.34 3.95 3dvlB1 ARG 326 HB2 -0.05 0.00 0.13 -0.04 1.90 1.94 3dvlB1 ARG 326 HB3 -0.08 0.02 0.20 -0.04 1.80 1.90 3dvlB1 ARG 326 HG2 -0.11 0.03 -0.29 -0.04 1.67 1.26 3dvlB1 ARG 326 HG3 -0.06 0.00 0.00 -0.04 1.67 1.57 3dvlB1 ARG 326 HD2 -0.06 0.02 -0.03 -0.04 3.22 3.10 3dvlB1 ARG 326 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 3dvlB1 ASN 327 H -0.16 0.52 -0.11 -0.55 8.53 8.24 3dvlB1 ASN 327 HA -0.52 0.02 0.30 -0.75 4.76 3.81 3dvlB1 ASN 327 HB2 -0.29 0.04 -0.02 -0.04 2.88 2.57 3dvlB1 ASN 327 HB3 -0.97 -0.04 -0.06 -0.04 2.79 1.68 3dvlB1 ASN 327 HD21 -0.08 -0.06 -0.07 -0.04 7.03 6.78 3dvlB1 ASN 327 HD22 -0.09 -0.06 -0.11 -0.04 7.74 7.45 3dvlB1 ALA 328 H -0.19 0.43 -0.29 -0.55 8.40 7.80 3dvlB1 ALA 328 HA 0.11 -0.02 0.47 -0.75 4.34 4.14 3dvlB1 ALA 328 HB3 -0.71 -0.03 0.09 -0.04 1.41 0.73 3dvlB1 TYR 329 H -0.03 0.76 0.13 -0.55 8.29 8.60 3dvlB1 TYR 329 HA -0.09 0.38 0.57 -0.75 4.56 4.66 3dvlB1 TYR 329 HB2 -0.08 -0.09 0.20 -0.04 3.06 3.05 3dvlB1 TYR 329 HB3 -0.10 0.05 0.18 -0.04 2.98 3.07 3dvlB1 TYR 329 HD2 -0.04 -0.06 -0.00 -0.04 7.15 7.01 3dvlB1 TYR 329 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.74 3dvlB1 SER 330 H -0.16 0.41 -0.26 -0.55 8.46 7.91 3dvlB1 SER 330 HA -0.09 0.00 0.45 -0.75 4.49 4.10 3dvlB1 SER 330 HB2 -0.45 0.06 -0.01 -0.04 3.95 3.51 3dvlB1 SER 330 HB3 -0.15 -0.09 0.12 -0.04 3.93 3.77 3dvlB1 TRP 331 H -0.02 0.61 -0.70 -0.55 7.97 7.32 3dvlB1 TRP 331 HA -0.06 0.10 0.91 -0.75 4.62 4.83 3dvlB1 TRP 331 HB2 -0.10 0.15 0.10 -0.04 3.23 3.33 3dvlB1 TRP 331 HB3 -0.05 -0.15 0.09 -0.04 3.23 3.08 3dvlB1 TRP 331 HD1 -0.01 0.23 0.06 -0.04 7.22 7.46 3dvlB1 TRP 331 HE1 0.02 -0.05 -0.08 -0.04 10.20 10.04 3dvlB1 TRP 331 HE3 -0.07 0.03 -0.10 -0.04 7.59 7.41 3dvlB1 TRP 331 HZ2 0.04 -0.04 -0.10 -0.04 7.44 7.30 3dvlB1 TRP 331 HZ3 0.02 -0.03 -0.27 -0.04 7.13 6.82 3dvlB1 TRP 331 HH2 0.04 -0.17 -0.21 -0.04 7.19 6.80 3dvlB1 GLY 332 H -0.11 0.44 -0.13 -0.55 8.43 8.08 3dvlB1 GLY 332 HA2 -0.15 -0.07 0.32 -0.51 4.01 3.60 3dvlB1 GLY 332 HA3 -0.03 0.07 0.87 -0.51 4.01 4.40 3dvlB1 MET 333 H -0.03 0.10 0.02 -0.55 8.47 8.02 3dvlB1 MET 333 HA -0.01 -0.12 0.34 -0.75 4.52 3.98 3dvlB1 MET 333 HB2 -0.04 -0.06 -0.22 -0.04 2.15 1.79 3dvlB1 MET 333 HB3 0.03 0.01 -0.01 -0.04 2.03 2.02 3dvlB1 MET 333 HG2 0.01 0.08 -0.69 -0.04 2.63 1.99 3dvlB1 MET 333 HG3 -0.17 -0.09 -0.21 -0.04 2.56 2.05 3dvlB1 MET 333 HE3 0.12 -0.11 -0.52 -0.04 2.10 1.55 3dvlB1 ASP 334 H 0.05 0.15 0.04 -0.55 8.40 8.10 3dvlB1 ASP 334 HA 0.20 0.18 0.77 -0.75 4.63 5.02 3dvlB1 ASP 334 HB2 0.12 0.12 0.04 -0.04 2.71 2.95 3dvlB1 ASP 334 HB3 0.11 -0.00 0.21 -0.04 2.70 2.98 3dvlB1 PHE 335 H 0.15 0.32 0.10 -0.55 8.34 8.35 3dvlB1 PHE 335 HA 0.06 0.12 0.41 -0.75 4.62 4.46 3dvlB1 PHE 335 HB2 0.06 -0.00 0.06 -0.04 3.15 3.23 3dvlB1 PHE 335 HB3 0.03 0.02 -0.07 -0.04 3.06 3.00 3dvlB1 PHE 335 HD2 0.06 -0.03 -0.22 -0.04 7.28 7.05 3dvlB1 PHE 335 HE2 0.09 0.02 -0.11 -0.04 7.38 7.34 3dvlB1 PHE 335 HZ 0.12 -0.07 -0.01 -0.04 7.32 7.32 3dvlB1 GLU 336 H 0.17 0.07 -0.17 -0.55 8.60 8.13 3dvlB1 GLU 336 HA 0.08 0.10 0.35 -0.75 4.29 4.06 3dvlB1 GLU 336 HB2 0.08 -0.06 0.09 -0.04 2.09 2.16 3dvlB1 GLU 336 HB3 0.04 0.07 -0.06 -0.04 1.99 2.01 3dvlB1 GLU 336 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 3dvlB1 GLU 336 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 3dvlB1 GLU 337 H 0.11 0.09 -0.22 -0.55 8.60 8.03 3dvlB1 GLU 337 HA 0.05 0.04 0.39 -0.75 4.29 4.02 3dvlB1 GLU 337 HB2 0.08 -0.05 0.10 -0.04 2.09 2.18 3dvlB1 GLU 337 HB3 0.08 0.07 0.07 -0.04 1.99 2.17 3dvlB1 GLU 337 HG2 0.05 0.03 -0.00 -0.04 2.34 2.38 3dvlB1 GLU 337 HG3 0.05 0.04 -0.09 -0.04 2.34 2.30 3dvlB1 MET 338 H 0.11 0.24 -0.15 -0.55 8.47 8.13 3dvlB1 MET 338 HA 0.06 0.04 0.28 -0.75 4.52 4.14 3dvlB1 MET 338 HB2 0.02 0.10 -0.04 -0.04 2.15 2.19 3dvlB1 MET 338 HB3 0.04 0.02 0.01 -0.04 2.03 2.06 3dvlB1 MET 338 HG2 0.18 0.13 0.19 -0.04 2.63 3.09 3dvlB1 MET 338 HG3 0.31 -0.08 -0.02 -0.04 2.56 2.72 3dvlB1 MET 338 HE3 0.07 0.00 -0.04 -0.04 2.10 2.10 3dvlB1 GLU 339 H 0.05 0.31 -0.59 -0.55 8.60 7.82 3dvlB1 GLU 339 HA -0.01 0.24 0.52 -0.75 4.29 4.28 3dvlB1 GLU 339 HB2 0.02 0.12 0.24 -0.04 2.09 2.42 3dvlB1 GLU 339 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 3dvlB1 GLU 339 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.21 3dvlB1 GLU 339 HG3 0.03 0.09 0.03 -0.04 2.34 2.45 3dvlB1 ARG 340 H 0.03 0.33 0.15 -0.55 8.46 8.42 3dvlB1 ARG 340 HA 0.02 0.02 0.46 -0.75 4.34 4.09 3dvlB1 ARG 340 HB2 0.03 -0.06 0.24 -0.04 1.90 2.07 3dvlB1 ARG 340 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 3dvlB1 ARG 340 HG2 0.02 -0.02 0.07 -0.04 1.67 1.69 3dvlB1 ARG 340 HG3 0.02 0.10 0.15 -0.04 1.67 1.90 3dvlB1 ARG 340 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 3dvlB1 ARG 340 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 3dvlB1 GLN 341 H 0.04 0.30 0.01 -0.55 8.47 8.27 3dvlB1 GLN 341 HA 0.03 -0.02 0.29 -0.75 4.36 3.91 3dvlB1 GLN 341 HB2 0.04 0.05 -0.08 -0.04 2.15 2.12 3dvlB1 GLN 341 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 3dvlB1 GLN 341 HG2 0.03 -0.01 0.03 -0.04 2.40 2.41 3dvlB1 GLN 341 HG3 0.03 -0.06 0.00 -0.04 2.39 2.32 3dvlB1 GLN 341 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 3dvlB1 GLN 341 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 3dvlB1 ASN 342 H 0.05 0.33 -1.38 -0.55 8.53 6.98 3dvlB1 ASN 342 HA 0.13 0.11 0.35 -0.75 4.76 4.59 3dvlB1 ASN 342 HB2 0.06 -0.04 -0.23 -0.04 2.88 2.63 3dvlB1 ASN 342 HB3 0.08 -0.02 0.25 -0.04 2.79 3.06 3dvlB1 ASN 342 HD21 0.14 -0.07 0.05 -0.04 7.03 7.11 3dvlB1 ASN 342 HD22 0.16 0.02 0.08 -0.04 7.74 7.96 3dvlB1 LEU 343 H 0.09 0.24 -0.16 -0.55 8.37 7.99 3dvlB1 LEU 343 HA 0.05 0.20 0.80 -0.75 4.35 4.64 3dvlB1 LEU 343 HB2 0.05 -0.12 0.08 -0.04 1.64 1.60 3dvlB1 LEU 343 HB3 0.03 0.14 0.11 -0.04 1.64 1.88 3dvlB1 LEU 343 HG 0.03 0.19 -0.18 -0.04 1.64 1.63 3dvlB1 LEU 343 HD13 0.01 -0.05 0.09 -0.04 0.93 0.94 3dvlB1 LEU 343 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 3dvlB1 LEU 344 H 0.09 0.37 0.12 -0.55 8.37 8.40 3dvlB1 LEU 344 HA 0.08 0.31 1.09 -0.75 4.35 5.08 3dvlB1 LEU 344 HB2 -0.02 0.03 -0.15 -0.04 1.64 1.46 3dvlB1 LEU 344 HB3 -0.04 -0.09 -0.18 -0.04 1.64 1.29 3dvlB1 LEU 344 HG -0.31 -0.09 -0.18 -0.04 1.64 1.01 3dvlB1 LEU 344 HD13 -0.28 -0.02 -0.47 -0.04 0.93 0.13 3dvlB1 LEU 344 HD23 -0.18 0.02 -0.16 -0.04 0.89 0.53 3dvlB1 LYS 345 H -0.18 0.76 0.36 -0.55 8.42 8.81 3dvlB1 LYS 345 HA -0.33 0.14 0.99 -0.75 4.32 4.38 3dvlB1 LYS 345 HB2 -1.53 0.10 -0.13 -0.04 1.87 0.28 3dvlB1 LYS 345 HB3 -0.75 -0.04 0.11 -0.04 1.79 1.07 3dvlB1 LYS 345 HG2 -0.42 -0.05 -0.29 -0.04 1.46 0.66 3dvlB1 LYS 345 HG3 -0.43 0.01 0.03 -0.04 1.46 1.03 3dvlB1 LYS 345 HD2 -0.88 0.08 -0.07 -0.04 1.69 0.77 3dvlB1 LYS 345 HD3 -0.48 -0.01 -0.09 -0.04 1.68 1.05 3dvlB1 LYS 345 HE2 -0.21 -0.02 -0.07 -0.04 2.99 2.65 3dvlB1 LYS 345 HE3 -0.20 0.00 -0.03 -0.04 2.99 2.72 3dvlB1 ILE 346 H -0.23 0.21 0.16 -0.55 8.25 7.83 3dvlB1 ILE 346 HA -0.26 0.14 0.89 -0.75 4.18 4.19 3dvlB1 ILE 346 HB -0.14 0.02 0.09 -0.04 1.89 1.82 3dvlB1 ILE 346 HG12 -0.29 -0.01 -0.11 -0.04 1.49 1.04 3dvlB1 ILE 346 HG13 -0.23 0.03 -0.13 -0.04 1.21 0.83 3dvlB1 ILE 346 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3dvlB1 ILE 346 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.65 3dvlB1 VAL 347 H -0.26 0.47 0.40 -0.55 8.24 8.30 3dvlB1 VAL 347 HA -0.16 0.33 1.21 -0.75 4.13 4.76 3dvlB1 VAL 347 HB -0.22 -0.18 0.23 -0.04 2.12 1.91 3dvlB1 VAL 347 HG13 0.04 0.01 -0.20 -0.04 0.97 0.79 3dvlB1 VAL 347 HG23 -0.37 0.03 -0.20 -0.04 0.95 0.37 3dvlB1 CYS 348 H -0.20 -0.22 0.28 -0.55 8.50 7.80 3dvlB1 CYS 348 HA -0.25 0.39 0.62 -0.75 4.58 4.59 3dvlB1 CYS 348 HB2 -0.11 0.32 0.26 -0.04 2.97 3.40 3dvlB1 CYS 348 HB3 -0.15 -0.07 -0.06 -0.04 2.97 2.65 3dvlB1 ALA 349 H -0.29 0.51 0.28 -0.55 8.40 8.36 3dvlB1 ALA 349 HA -0.05 0.05 0.57 -0.75 4.34 4.16 3dvlB1 ALA 349 HB3 0.09 0.05 -0.16 -0.04 1.41 1.34 3dvlB1 TYR 350 H 0.23 0.13 0.12 -0.55 8.29 8.21 3dvlB1 TYR 350 HA 0.09 0.28 0.73 -0.75 4.56 4.91 3dvlB1 TYR 350 HB2 0.06 -0.02 0.13 -0.04 3.06 3.19 3dvlB1 TYR 350 HB3 0.06 -0.06 0.06 -0.04 2.98 3.00 3dvlB1 TYR 350 HD2 0.04 0.04 0.04 -0.04 7.15 7.22 3dvlB1 TYR 350 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 3dvlB1 PRO 351 HA -0.02 0.06 0.38 -0.51 4.44 4.35 3dvlB1 PRO 351 HB2 0.03 -0.01 0.14 -0.04 2.28 2.40 3dvlB1 PRO 351 HB3 -0.11 0.05 0.12 -0.04 2.02 2.05 3dvlB1 PRO 351 HG2 0.03 0.10 0.02 -0.04 2.03 2.15 3dvlB1 PRO 351 HG3 0.01 -0.04 -0.06 -0.04 2.03 1.91 3dvlB1 PRO 351 HD2 0.22 0.03 0.28 -0.04 3.68 4.17 3dvlB1 PRO 351 HD3 0.23 0.34 0.35 -0.04 3.65 4.53 3dvlB1 GLU 352 H 0.14 0.07 -0.21 -0.55 8.60 8.06 3dvlB1 GLU 352 HA 0.06 0.14 0.34 -0.75 4.29 4.08 3dvlB1 GLU 352 HB2 0.01 -0.06 0.00 -0.04 2.09 2.00 3dvlB1 GLU 352 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 3dvlB1 GLU 352 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.29 3dvlB1 GLU 352 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 3dvlB1 SER 353 H 0.21 0.32 -0.55 -0.55 8.46 7.89 3dvlB1 SER 353 HA 0.06 0.08 0.55 -0.75 4.49 4.42 3dvlB1 SER 353 HB2 0.09 -0.01 0.20 -0.04 3.95 4.20 3dvlB1 SER 353 HB3 0.16 -0.11 0.11 -0.04 3.93 4.04 3dvlB1 ALA 354 H 0.07 0.33 -0.67 -0.55 8.40 7.58 3dvlB1 ALA 354 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 3dvlB1 ALA 354 HB3 -0.53 0.03 0.04 -0.04 1.41 0.91 3dvlB1 GLY 355 H -0.12 0.07 0.22 -0.55 8.43 8.05 3dvlB1 GLY 355 HA2 0.00 0.28 0.89 -0.51 4.01 4.68 3dvlB1 GLY 355 HA3 -0.03 0.04 0.39 -0.51 4.01 3.90 3dvlB1 LEU 356 H -0.01 0.22 0.15 -0.55 8.37 8.19 3dvlB1 LEU 356 HA -0.08 0.12 0.39 -0.75 4.35 4.02 3dvlB1 LEU 356 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 3dvlB1 LEU 356 HB3 0.04 0.06 -0.06 -0.04 1.64 1.64 3dvlB1 LEU 356 HG -0.81 -0.01 0.01 -0.04 1.64 0.79 3dvlB1 LEU 356 HD13 -0.21 0.05 -0.01 -0.04 0.93 0.72 3dvlB1 LEU 356 HD23 0.06 0.05 -0.12 -0.04 0.89 0.84 3dvlB1 GLU 357 H 0.00 0.09 -0.13 -0.55 8.60 8.02 3dvlB1 GLU 357 HA -0.11 0.11 0.34 -0.75 4.29 3.87 3dvlB1 GLU 357 HB2 0.04 0.07 -0.05 -0.04 2.09 2.11 3dvlB1 GLU 357 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 3dvlB1 GLU 357 HG2 -0.01 -0.12 0.08 -0.04 2.34 2.26 3dvlB1 GLU 357 HG3 0.00 -0.03 0.04 -0.04 2.34 2.30 3dvlB1 ASP 358 H -0.04 0.04 -0.22 -0.55 8.40 7.64 3dvlB1 ASP 358 HA 0.02 0.04 0.35 -0.75 4.63 4.29 3dvlB1 ASP 358 HB2 -0.18 0.08 0.20 -0.04 2.71 2.76 3dvlB1 ASP 358 HB3 -0.08 0.07 0.05 -0.04 2.70 2.70 3dvlB1 HIS 359 H -0.07 0.55 -0.13 -0.55 8.41 8.21 3dvlB1 HIS 359 HA 0.10 0.02 0.36 -0.75 4.63 4.37 3dvlB1 HIS 359 HB2 -0.10 0.07 0.14 -0.04 3.26 3.33 3dvlB1 HIS 359 HB3 0.07 -0.04 -0.10 -0.04 3.20 3.08 3dvlB1 HIS 359 HD2 -0.12 -0.09 -0.45 -0.04 6.97 6.27 3dvlB1 HIS 359 HE1 0.18 0.04 -0.25 -0.04 7.75 7.67 3dvlB1 LEU 360 H 0.22 0.78 -0.04 -0.55 8.37 8.79 3dvlB1 LEU 360 HA 0.10 -0.02 0.31 -0.75 4.35 3.99 3dvlB1 LEU 360 HB2 0.16 0.07 0.12 -0.04 1.64 1.95 3dvlB1 LEU 360 HB3 -0.33 0.09 0.06 -0.04 1.64 1.42 3dvlB1 LEU 360 HG -0.35 0.01 0.02 -0.04 1.64 1.27 3dvlB1 LEU 360 HD13 -0.46 -0.01 -0.09 -0.04 0.93 0.33 3dvlB1 LEU 360 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.48 3dvlB1 GLN 361 H -0.05 0.43 -0.38 -0.55 8.47 7.92 3dvlB1 GLN 361 HA 0.09 0.04 0.48 -0.75 4.36 4.21 3dvlB1 GLN 361 HB2 0.20 0.04 0.04 -0.04 2.15 2.39 3dvlB1 GLN 361 HB3 0.13 0.14 0.12 -0.04 2.02 2.37 3dvlB1 GLN 361 HG2 0.21 -0.03 -0.13 -0.04 2.40 2.40 3dvlB1 GLN 361 HG3 0.47 -0.00 -0.04 -0.04 2.39 2.77 3dvlB1 GLN 361 HE21 0.15 -0.07 -0.08 -0.04 6.97 6.93 3dvlB1 GLN 361 HE22 0.14 0.07 -0.07 -0.04 7.69 7.79 3dvlB1 ILE 362 H 0.09 0.59 0.04 -0.55 8.25 8.42 3dvlB1 ILE 362 HA 0.12 -0.01 0.36 -0.75 4.18 3.89 3dvlB1 ILE 362 HB 0.19 0.08 0.07 -0.04 1.89 2.19 3dvlB1 ILE 362 HG12 0.07 0.34 0.17 -0.04 1.49 2.03 3dvlB1 ILE 362 HG13 0.07 -0.07 -0.06 -0.04 1.21 1.11 3dvlB1 ILE 362 HG23 0.17 -0.01 -0.08 -0.04 0.93 0.96 3dvlB1 ILE 362 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.87 3dvlB1 ILE 363 H 0.07 0.52 -0.33 -0.55 8.25 7.96 3dvlB1 ILE 363 HA 0.05 0.01 0.32 -0.75 4.18 3.81 3dvlB1 ILE 363 HB -0.13 0.13 0.05 -0.04 1.89 1.90 3dvlB1 ILE 363 HG12 -0.44 -0.09 -0.09 -0.04 1.49 0.84 3dvlB1 ILE 363 HG13 0.06 0.35 -0.08 -0.04 1.21 1.50 3dvlB1 ILE 363 HG23 -0.53 -0.01 -0.19 -0.04 0.93 0.15 3dvlB1 ILE 363 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.65 3dvlB1 LYS 364 H -0.06 0.49 -0.08 -0.55 8.42 8.22 3dvlB1 LYS 364 HA -0.24 0.04 0.39 -0.75 4.32 3.75 3dvlB1 LYS 364 HB2 -0.06 0.05 0.28 -0.04 1.87 2.11 3dvlB1 LYS 364 HB3 -0.13 -0.02 -0.01 -0.04 1.79 1.60 3dvlB1 LYS 364 HG2 -1.37 0.00 0.01 -0.04 1.46 0.06 3dvlB1 LYS 364 HG3 -0.45 0.03 0.05 -0.04 1.46 1.05 3dvlB1 LYS 364 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 3dvlB1 LYS 364 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.52 3dvlB1 LYS 364 HE2 -0.19 0.02 -0.04 -0.04 2.99 2.74 3dvlB1 LYS 364 HE3 -0.24 0.04 -0.06 -0.04 2.99 2.69 3dvlB1 SER 365 H 0.08 0.84 0.00 -0.55 8.46 8.83 3dvlB1 SER 365 HA 0.11 -0.02 0.31 -0.75 4.49 4.14 3dvlB1 SER 365 HB2 0.13 -0.07 0.05 -0.04 3.95 4.01 3dvlB1 SER 365 HB3 0.12 0.08 0.14 -0.04 3.93 4.23 3dvlB1 GLU 366 H 0.18 0.61 -0.22 -0.55 8.60 8.62 3dvlB1 GLU 366 HA 0.14 -0.00 0.43 -0.75 4.29 4.11 3dvlB1 GLU 366 HB2 0.22 0.18 0.13 -0.04 2.09 2.59 3dvlB1 GLU 366 HB3 0.23 -0.00 -0.07 -0.04 1.99 2.10 3dvlB1 GLU 366 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 3dvlB1 GLU 366 HG3 0.07 -0.03 0.02 -0.04 2.34 2.37 3dvlB1 ILE 367 H 0.22 0.58 -0.29 -0.55 8.25 8.22 3dvlB1 ILE 367 HA 0.28 0.00 0.48 -0.75 4.18 4.19 3dvlB1 ILE 367 HB 0.32 0.13 0.16 -0.04 1.89 2.47 3dvlB1 ILE 367 HG12 0.37 -0.10 -0.03 -0.04 1.49 1.69 3dvlB1 ILE 367 HG13 0.30 0.58 0.09 -0.04 1.21 2.13 3dvlB1 ILE 367 HG23 0.28 -0.01 -0.09 -0.04 0.93 1.07 3dvlB1 ILE 367 HD13 0.29 -0.05 -0.13 -0.04 0.88 0.95 3dvlB1 ASN 368 H 0.18 0.44 -0.16 -0.55 8.53 8.44 3dvlB1 ASN 368 HA 0.15 0.09 0.50 -0.75 4.76 4.75 3dvlB1 ASN 368 HB2 0.13 0.11 0.12 -0.04 2.88 3.20 3dvlB1 ASN 368 HB3 0.11 -0.05 0.03 -0.04 2.79 2.85 3dvlB1 ASN 368 HD21 0.39 -0.05 -0.08 -0.04 7.03 7.25 3dvlB1 ASN 368 HD22 0.21 0.05 -0.09 -0.04 7.74 7.87 3dvlB1 ASP 369 H 0.15 0.31 -0.09 -0.55 8.40 8.22 3dvlB1 ASP 369 HA 0.11 0.10 0.55 -0.75 4.63 4.63 3dvlB1 ASP 369 HB2 0.13 0.03 -0.03 -0.04 2.71 2.80 3dvlB1 ASP 369 HB3 0.11 -0.05 0.10 -0.04 2.70 2.82 3dvlB1 PHE 370 H 0.24 0.20 -0.38 -0.55 8.34 7.85 3dvlB1 PHE 370 HA 0.03 0.21 0.97 -0.75 4.62 5.07 3dvlB1 PHE 370 HB2 0.02 -0.08 -0.10 -0.04 3.15 2.96 3dvlB1 PHE 370 HB3 0.04 0.05 -0.03 -0.04 3.06 3.08 3dvlB1 PHE 370 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 3dvlB1 PHE 370 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 3dvlB1 PHE 370 HZ -0.03 -0.07 -0.69 -0.04 7.32 6.50 3dvlB1 LYS 371 H 0.14 0.23 -0.10 -0.55 8.42 8.14 3dvlB1 LYS 371 HA 0.07 0.13 0.37 -0.75 4.32 4.15 3dvlB1 LYS 371 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.95 3dvlB1 LYS 371 HB3 0.01 -0.00 -0.02 -0.04 1.79 1.74 3dvlB1 LYS 371 HG2 -0.07 -0.10 -0.08 -0.04 1.46 1.17 3dvlB1 LYS 371 HG3 -0.13 -0.00 -0.66 -0.04 1.46 0.63 3dvlB1 LYS 371 HD2 -0.28 0.25 -0.02 -0.04 1.69 1.60 3dvlB1 LYS 371 HD3 -0.10 -0.06 0.16 -0.04 1.68 1.63 3dvlB1 LYS 371 HE2 -0.11 -0.08 0.02 -0.04 2.99 2.78 3dvlB1 LYS 371 HE3 -0.22 0.02 -0.01 -0.04 2.99 2.74 3dvlB1 PRO 372 HA 0.00 0.04 0.24 -0.51 4.44 4.21 3dvlB1 PRO 372 HB2 0.16 0.03 -0.09 -0.04 2.28 2.34 3dvlB1 PRO 372 HB3 0.23 -0.11 -0.11 -0.04 2.02 1.99 3dvlB1 PRO 372 HG2 0.26 -0.06 -0.03 -0.04 2.03 2.16 3dvlB1 PRO 372 HG3 0.39 0.01 -0.11 -0.04 2.03 2.27 3dvlB1 PRO 372 HD2 0.16 0.08 0.03 -0.04 3.68 3.92 3dvlB1 PRO 372 HD3 0.21 0.23 0.17 -0.04 3.65 4.22 3dvlB1 ALA 373 H 0.02 0.80 0.49 -0.55 8.40 9.17 3dvlB1 ALA 373 HA 0.03 0.21 0.88 -0.75 4.34 4.70 3dvlB1 ALA 373 HB3 -0.01 -0.01 0.18 -0.04 1.41 1.52 3dvlB1 ARG 374 H 0.06 0.25 0.38 -0.55 8.46 8.60 3dvlB1 ARG 374 HA 0.13 0.33 0.94 -0.75 4.34 4.98 3dvlB1 ARG 374 HB2 -0.04 -0.07 0.04 -0.04 1.90 1.79 3dvlB1 ARG 374 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 3dvlB1 ARG 374 HG2 -0.10 0.09 -0.00 -0.04 1.67 1.62 3dvlB1 ARG 374 HG3 -0.11 -0.03 -0.26 -0.04 1.67 1.23 3dvlB1 ARG 374 HD2 -0.41 -0.06 -0.06 -0.04 3.22 2.66 3dvlB1 ARG 374 HD3 -1.42 -0.00 -0.07 -0.04 3.22 1.68 3dvlB1 ILE 375 H 0.24 0.62 0.36 -0.55 8.25 8.92 3dvlB1 ILE 375 HA 0.18 0.21 0.94 -0.75 4.18 4.76 3dvlB1 ILE 375 HB 0.17 0.07 -0.32 -0.04 1.89 1.77 3dvlB1 ILE 375 HG12 0.50 -0.07 0.08 -0.04 1.49 1.95 3dvlB1 ILE 375 HG13 0.25 0.05 0.24 -0.04 1.21 1.71 3dvlB1 ILE 375 HG23 0.05 -0.04 -0.18 -0.04 0.93 0.73 3dvlB1 ILE 375 HD13 0.42 0.01 -0.10 -0.04 0.88 1.16 3dvlB1 ALA 376 H 0.17 0.64 0.39 -0.55 8.40 9.05 3dvlB1 ALA 376 HA -0.20 0.39 0.97 -0.75 4.34 4.75 3dvlB1 ALA 376 HB3 0.08 -0.03 0.01 -0.04 1.41 1.44 3dvlB1 ILE 377 H -0.14 0.59 0.31 -0.55 8.25 8.46 3dvlB1 ILE 377 HA 0.35 0.26 1.06 -0.75 4.18 5.09 3dvlB1 ILE 377 HB 0.41 -0.07 0.17 -0.04 1.89 2.36 3dvlB1 ILE 377 HG12 0.24 0.03 -0.07 -0.04 1.49 1.65 3dvlB1 ILE 377 HG13 0.14 0.00 -0.30 -0.04 1.21 1.01 3dvlB1 ILE 377 HG23 0.30 -0.03 -0.28 -0.04 0.93 0.88 3dvlB1 ILE 377 HD13 0.43 0.01 -0.11 -0.04 0.88 1.17 3dvlB1 ASP 378 H 0.26 0.77 0.23 -0.55 8.40 9.11 3dvlB1 ASP 378 HA 0.13 0.01 0.82 -0.75 4.63 4.84 3dvlB1 ASP 378 HB2 0.13 0.11 0.04 -0.04 2.71 2.95 3dvlB1 ASP 378 HB3 0.15 -0.19 0.25 -0.04 2.70 2.86 3dvlB1 SER 379 H 0.13 0.15 0.24 -0.55 8.46 8.43 3dvlB1 SER 379 HA 0.09 0.10 0.38 -0.75 4.49 4.30 3dvlB1 SER 379 HB2 0.10 -0.01 -0.17 -0.04 3.95 3.82 3dvlB1 SER 379 HB3 0.10 0.16 0.39 -0.04 3.93 4.54 3dvlB1 LEU 380 H 0.12 0.96 0.43 -0.55 8.37 9.33 3dvlB1 LEU 380 HA 0.12 0.16 0.49 -0.75 4.35 4.37 3dvlB1 LEU 380 HB2 0.15 0.11 0.15 -0.04 1.64 2.01 3dvlB1 LEU 380 HB3 0.32 -0.01 -0.13 -0.04 1.64 1.78 3dvlB1 LEU 380 HG 0.18 -0.00 -0.01 -0.04 1.64 1.77 3dvlB1 LEU 380 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.70 3dvlB1 LEU 380 HD23 0.09 0.02 -0.04 -0.04 0.89 0.91 3dvlB1 SER 381 H 0.05 0.14 0.17 -0.55 8.46 8.28 3dvlB1 SER 381 HA -0.15 0.10 0.34 -0.75 4.49 4.02 3dvlB1 SER 381 HB2 -0.06 0.17 0.12 -0.04 3.95 4.15 3dvlB1 SER 381 HB3 -0.00 -0.09 0.25 -0.04 3.93 4.05 3dvlB1 ALA 382 H -0.02 0.13 -0.67 -0.55 8.40 7.29 3dvlB1 ALA 382 HA -0.05 0.13 0.58 -0.75 4.34 4.24 3dvlB1 ALA 382 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 3dvlB1 LEU 383 H -0.14 0.30 -0.31 -0.55 8.37 7.68 3dvlB1 LEU 383 HA -0.28 0.10 0.52 -0.75 4.35 3.94 3dvlB1 LEU 383 HB2 -0.07 0.15 0.15 -0.04 1.64 1.82 3dvlB1 LEU 383 HB3 -0.40 -0.04 -0.00 -0.04 1.64 1.15 3dvlB1 LEU 383 HG -0.75 0.04 0.00 -0.04 1.64 0.89 3dvlB1 LEU 383 HD13 -0.70 -0.02 -0.06 -0.04 0.93 0.11 3dvlB1 LEU 383 HD23 -0.83 0.00 -0.04 -0.04 0.89 -0.02 3dvlB1 ALA 384 H -0.36 0.15 -0.40 -0.55 8.40 7.24 3dvlB1 ALA 384 HA -0.58 0.05 0.37 -0.75 4.34 3.43 3dvlB1 ALA 384 HB3 -1.24 0.01 -0.03 -0.04 1.41 0.11 3dvlB1 ARG 385 H -0.18 0.21 -0.80 -0.55 8.46 7.14 3dvlB1 ARG 385 HA -0.11 -0.05 0.28 -0.75 4.34 3.70 3dvlB1 ARG 385 HB2 -0.07 0.18 0.16 -0.04 1.90 2.13 3dvlB1 ARG 385 HB3 -0.05 -0.04 -0.04 -0.04 1.80 1.63 3dvlB1 ARG 385 HG2 -0.05 -0.05 0.07 -0.04 1.67 1.60 3dvlB1 ARG 385 HG3 -0.06 -0.00 0.17 -0.04 1.67 1.73 3dvlB1 ARG 385 HD2 0.00 -0.03 0.07 -0.04 3.22 3.22 3dvlB1 ARG 385 HD3 -0.00 -0.04 0.05 -0.04 3.22 3.19 3dvlB1 GLY 386 H -0.08 0.09 0.16 -0.55 8.43 8.05 3dvlB1 GLY 386 HA2 -0.04 -0.05 0.41 -0.51 4.01 3.82 3dvlB1 GLY 386 HA3 -0.04 0.11 0.63 -0.51 4.01 4.20 3dvlB1 VAL 387 H -0.06 0.36 -0.28 -0.55 8.24 7.71 3dvlB1 VAL 387 HA -0.02 -0.04 0.35 -0.75 4.13 3.67 3dvlB1 VAL 387 HB -0.06 0.07 -0.12 -0.04 2.12 1.97 3dvlB1 VAL 387 HG13 0.05 0.02 -0.06 -0.04 0.97 0.95 3dvlB1 VAL 387 HG23 -0.04 0.06 0.01 -0.04 0.95 0.93 3dvlB1 SER 388 H 0.01 0.03 0.15 -0.55 8.46 8.11 3dvlB1 SER 388 HA -0.01 0.25 0.64 -0.75 4.49 4.62 3dvlB1 SER 388 HB2 0.01 -0.01 0.13 -0.04 3.95 4.05 3dvlB1 SER 388 HB3 0.01 0.12 0.12 -0.04 3.93 4.14 3dvlB1 ASN 389 H 0.01 0.22 0.18 -0.55 8.53 8.39 3dvlB1 ASN 389 HA 0.09 0.11 0.30 -0.75 4.76 4.50 3dvlB1 ASN 389 HB2 0.01 0.05 0.16 -0.04 2.88 3.06 3dvlB1 ASN 389 HB3 0.04 -0.01 0.10 -0.04 2.79 2.89 3dvlB1 ASN 389 HD21 0.09 0.28 0.02 -0.04 7.03 7.39 3dvlB1 ASN 389 HD22 0.07 -0.05 -0.16 -0.04 7.74 7.57 3dvlB1 ASN 390 H 0.04 0.08 -0.15 -0.55 8.53 7.96 3dvlB1 ASN 390 HA 0.04 0.15 0.46 -0.75 4.76 4.66 3dvlB1 ASN 390 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 3dvlB1 ASN 390 HB3 0.02 0.08 0.02 -0.04 2.79 2.87 3dvlB1 ASN 390 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 3dvlB1 ASN 390 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 3dvlB1 ALA 391 H 0.05 0.06 -0.27 -0.55 8.40 7.69 3dvlB1 ALA 391 HA 0.04 0.12 0.42 -0.75 4.34 4.17 3dvlB1 ALA 391 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 3dvlB1 PHE 392 H 0.18 0.44 -0.35 -0.55 8.34 8.06 3dvlB1 PHE 392 HA 0.01 0.04 0.40 -0.75 4.62 4.32 3dvlB1 PHE 392 HB2 -0.05 0.06 -0.07 -0.04 3.15 3.06 3dvlB1 PHE 392 HB3 -0.02 0.12 0.12 -0.04 3.06 3.24 3dvlB1 PHE 392 HD2 -0.08 0.07 -0.16 -0.04 7.28 7.07 3dvlB1 PHE 392 HE2 -0.07 -0.02 -0.17 -0.04 7.38 7.08 3dvlB1 PHE 392 HZ -0.03 -0.13 -0.28 -0.04 7.32 6.84 3dvlB1 ARG 393 H 0.10 0.76 0.09 -0.55 8.46 8.86 3dvlB1 ARG 393 HA -0.22 -0.00 0.30 -0.75 4.34 3.67 3dvlB1 ARG 393 HB2 0.03 0.08 0.18 -0.04 1.90 2.15 3dvlB1 ARG 393 HB3 -0.02 0.03 -0.05 -0.04 1.80 1.70 3dvlB1 ARG 393 HG2 -0.03 0.00 0.01 -0.04 1.67 1.61 3dvlB1 ARG 393 HG3 0.04 -0.00 0.00 -0.04 1.67 1.68 3dvlB1 ARG 393 HD2 0.06 -0.08 -0.03 -0.04 3.22 3.13 3dvlB1 ARG 393 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3dvlB1 GLN 394 H -0.01 0.40 -0.46 -0.55 8.47 7.86 3dvlB1 GLN 394 HA -0.04 0.05 0.34 -0.75 4.36 3.96 3dvlB1 GLN 394 HB2 0.01 0.17 0.11 -0.04 2.15 2.40 3dvlB1 GLN 394 HB3 0.03 0.10 -0.02 -0.04 2.02 2.08 3dvlB1 GLN 394 HG2 0.02 -0.04 0.02 -0.04 2.40 2.35 3dvlB1 GLN 394 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 3dvlB1 GLN 394 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3dvlB1 GLN 394 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3dvlB1 PHE 395 H 0.02 0.40 -0.38 -0.55 8.34 7.83 3dvlB1 PHE 395 HA -0.14 0.03 0.54 -0.75 4.62 4.30 3dvlB1 PHE 395 HB2 -0.09 -0.04 0.11 -0.04 3.15 3.09 3dvlB1 PHE 395 HB3 -0.25 0.18 0.19 -0.04 3.06 3.13 3dvlB1 PHE 395 HD2 -0.23 0.01 -0.13 -0.04 7.28 6.90 3dvlB1 PHE 395 HE2 -0.11 -0.04 -0.09 -0.04 7.38 7.10 3dvlB1 PHE 395 HZ -0.14 0.01 -0.13 -0.04 7.32 7.02 3dvlB1 VAL 396 H -0.31 0.52 -0.11 -0.55 8.24 7.79 3dvlB1 VAL 396 HA -0.51 -0.01 0.41 -0.75 4.13 3.26 3dvlB1 VAL 396 HB -0.38 0.18 0.13 -0.04 2.12 2.01 3dvlB1 VAL 396 HG13 -0.32 0.00 -0.19 -0.04 0.97 0.42 3dvlB1 VAL 396 HG23 -0.71 -0.02 -0.10 -0.04 0.95 0.08 3dvlB1 ILE 397 H -0.20 0.57 -0.02 -0.55 8.25 8.05 3dvlB1 ILE 397 HA -0.15 0.06 0.31 -0.75 4.18 3.65 3dvlB1 ILE 397 HB -0.08 0.07 0.03 -0.04 1.89 1.87 3dvlB1 ILE 397 HG12 -0.11 0.31 0.09 -0.04 1.49 1.74 3dvlB1 ILE 397 HG13 -0.05 -0.02 -0.03 -0.04 1.21 1.06 3dvlB1 ILE 397 HG23 -0.05 0.00 -0.02 -0.04 0.93 0.83 3dvlB1 ILE 397 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.71 3dvlB1 GLY 398 H -0.22 0.27 -0.59 -0.55 8.43 7.35 3dvlB1 GLY 398 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 3dvlB1 GLY 398 HA3 -0.20 0.05 0.28 -0.51 4.01 3.63 3dvlB1 VAL 399 H -0.54 0.53 -0.01 -0.55 8.24 7.67 3dvlB1 VAL 399 HA -0.16 0.05 0.48 -0.75 4.13 3.74 3dvlB1 VAL 399 HB -0.56 0.03 0.10 -0.04 2.12 1.65 3dvlB1 VAL 399 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.77 3dvlB1 VAL 399 HG23 -0.87 0.02 0.02 -0.04 0.95 0.08 3dvlB1 THR 400 H -0.29 0.90 -0.07 -0.55 8.28 8.27 3dvlB1 THR 400 HA -0.11 -0.02 0.36 -0.75 4.39 3.87 3dvlB1 THR 400 HB -0.22 0.15 0.12 -0.04 4.32 4.33 3dvlB1 THR 400 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.95 3dvlB1 GLY 401 H -0.07 0.72 -0.10 -0.55 8.43 8.44 3dvlB1 GLY 401 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 3dvlB1 GLY 401 HA3 0.01 0.11 0.27 -0.51 4.01 3.89 3dvlB1 TYR 402 H 0.13 0.45 -0.23 -0.55 8.29 8.09 3dvlB1 TYR 402 HA 0.02 0.00 0.34 -0.75 4.56 4.17 3dvlB1 TYR 402 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 3dvlB1 TYR 402 HB3 -0.01 0.02 0.10 -0.04 2.98 3.05 3dvlB1 TYR 402 HD2 0.05 -0.01 -0.10 -0.04 7.15 7.05 3dvlB1 TYR 402 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 3dvlB1 ALA 403 H 0.17 0.45 -0.20 -0.55 8.40 8.28 3dvlB1 ALA 403 HA 0.03 0.00 0.31 -0.75 4.34 3.93 3dvlB1 ALA 403 HB3 0.17 0.06 0.04 -0.04 1.41 1.63 3dvlB1 LYS 404 H 0.03 0.41 -0.31 -0.55 8.42 8.00 3dvlB1 LYS 404 HA 0.02 0.03 0.36 -0.75 4.32 3.98 3dvlB1 LYS 404 HB2 0.01 0.10 0.13 -0.04 1.87 2.06 3dvlB1 LYS 404 HB3 -0.00 -0.05 -0.04 -0.04 1.79 1.66 3dvlB1 LYS 404 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.35 3dvlB1 LYS 404 HG3 0.03 -0.02 -0.08 -0.04 1.46 1.35 3dvlB1 LYS 404 HD2 -0.01 -0.00 -0.12 -0.04 1.69 1.52 3dvlB1 LYS 404 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 3dvlB1 LYS 404 HE2 -0.00 0.04 -0.11 -0.04 2.99 2.88 3dvlB1 LYS 404 HE3 0.01 -0.11 -0.08 -0.04 2.99 2.77 3dvlB1 GLN 405 H -0.04 0.73 0.06 -0.55 8.47 8.67 3dvlB1 GLN 405 HA -0.03 -0.07 0.57 -0.75 4.36 4.08 3dvlB1 GLN 405 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.16 3dvlB1 GLN 405 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.02 3dvlB1 GLN 405 HG2 -0.12 0.21 0.10 -0.04 2.40 2.55 3dvlB1 GLN 405 HG3 -0.15 0.03 -0.36 -0.04 2.39 1.87 3dvlB1 GLN 405 HE21 0.06 -0.07 -0.05 -0.04 6.97 6.87 3dvlB1 GLN 405 HE22 -0.07 0.05 -0.08 -0.04 7.69 7.55 3dvlB1 GLU 406 H -0.11 0.31 -0.66 -0.55 8.60 7.59 3dvlB1 GLU 406 HA -0.11 0.11 0.78 -0.75 4.29 4.32 3dvlB1 GLU 406 HB2 -0.47 0.19 0.02 -0.04 2.09 1.79 3dvlB1 GLU 406 HB3 -0.16 -0.02 0.00 -0.04 1.99 1.78 3dvlB1 GLU 406 HG2 -0.21 -0.04 -0.04 -0.04 2.34 2.00 3dvlB1 GLU 406 HG3 -0.09 0.03 0.09 -0.04 2.34 2.33 3dvlB1 GLU 407 H -0.03 0.31 -0.24 -0.55 8.60 8.10 3dvlB1 GLU 407 HA 0.01 -0.02 0.27 -0.75 4.29 3.80 3dvlB1 GLU 407 HB2 -0.00 0.31 0.04 -0.04 2.09 2.39 3dvlB1 GLU 407 HB3 0.01 -0.10 0.18 -0.04 1.99 2.04 3dvlB1 GLU 407 HG2 -0.01 0.02 -0.29 -0.04 2.34 2.01 3dvlB1 GLU 407 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 3dvlB1 ILE 408 H 0.01 0.32 -0.29 -0.55 8.25 7.73 3dvlB1 ILE 408 HA 0.06 0.24 0.79 -0.75 4.18 4.52 3dvlB1 ILE 408 HB 0.08 -0.13 -0.01 -0.04 1.89 1.79 3dvlB1 ILE 408 HG12 0.05 0.21 -0.14 -0.04 1.49 1.56 3dvlB1 ILE 408 HG13 0.00 0.02 -0.21 -0.04 1.21 0.98 3dvlB1 ILE 408 HG23 0.12 -0.02 -0.53 -0.04 0.93 0.46 3dvlB1 ILE 408 HD13 0.10 -0.05 -0.13 -0.04 0.88 0.76 3dvlB1 THR 409 H 0.10 0.44 0.31 -0.55 8.28 8.59 3dvlB1 THR 409 HA 0.13 0.14 0.71 -0.75 4.39 4.62 3dvlB1 THR 409 HB 0.28 -0.17 0.15 -0.04 4.32 4.54 3dvlB1 THR 409 HG23 0.24 -0.03 -0.04 -0.04 1.22 1.35 3dvlB1 GLY 410 H 0.09 0.65 0.45 -0.55 8.43 9.06 3dvlB1 GLY 410 HA2 -0.09 0.24 1.15 -0.51 4.01 4.80 3dvlB1 GLY 410 HA3 -0.06 -0.02 0.32 -0.51 4.01 3.75 3dvlB1 LEU 411 H -0.49 0.75 0.40 -0.55 8.37 8.48 3dvlB1 LEU 411 HA -0.42 0.19 1.04 -0.75 4.35 4.40 3dvlB1 LEU 411 HB2 -1.41 0.05 -0.01 -0.04 1.64 0.22 3dvlB1 LEU 411 HB3 -0.76 0.03 0.23 -0.04 1.64 1.11 3dvlB1 LEU 411 HG -0.29 -0.11 -0.39 -0.04 1.64 0.81 3dvlB1 LEU 411 HD13 -0.35 0.03 -0.11 -0.04 0.93 0.47 3dvlB1 LEU 411 HD23 -0.41 -0.01 -0.15 -0.04 0.89 0.28 3dvlB1 PHE 412 H -0.01 0.99 0.46 -0.55 8.34 9.23 3dvlB1 PHE 412 HA -0.00 0.15 1.18 -0.75 4.62 5.20 3dvlB1 PHE 412 HB2 -0.04 0.02 0.06 -0.04 3.15 3.16 3dvlB1 PHE 412 HB3 0.00 -0.09 0.04 -0.04 3.06 2.98 3dvlB1 PHE 412 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.17 3dvlB1 PHE 412 HE2 -0.04 0.04 -0.11 -0.04 7.38 7.23 3dvlB1 PHE 412 HZ -0.02 0.14 -0.17 -0.04 7.32 7.24 3dvlB1 THR 413 H 0.15 0.45 0.39 -0.55 8.28 8.71 3dvlB1 THR 413 HA 0.05 0.40 0.95 -0.75 4.39 5.03 3dvlB1 THR 413 HB 0.09 0.09 0.40 -0.04 4.32 4.85 3dvlB1 THR 413 HG23 0.08 -0.04 -0.14 -0.04 1.22 1.08 3dvlB1 ASN 414 H 0.03 0.83 0.45 -0.55 8.53 9.29 3dvlB1 ASN 414 HA 0.04 -0.13 1.08 -0.75 4.76 5.00 3dvlB1 ASN 414 HB2 0.05 0.03 -0.18 -0.04 2.88 2.74 3dvlB1 ASN 414 HB3 0.01 0.08 0.08 -0.04 2.79 2.92 3dvlB1 ASN 414 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 3dvlB1 ASN 414 HD22 0.03 -0.16 0.12 -0.04 7.74 7.69 3dvlB1 THR 415 H 0.02 0.05 0.15 -0.55 8.28 7.96 3dvlB1 THR 415 HA 0.03 0.38 0.85 -0.75 4.39 4.90 3dvlB1 THR 415 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 3dvlB1 THR 415 HG23 0.05 0.07 -0.14 -0.04 1.22 1.15 3dvlB1 SER 416 H 0.02 0.29 0.02 -0.55 8.46 8.24 3dvlB1 SER 416 HA -0.01 0.03 0.52 -0.75 4.49 4.27 3dvlB1 SER 416 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 3dvlB1 SER 416 HB3 -0.01 0.09 0.04 -0.04 3.93 4.00 3dvlB1 ASP 417 H -0.01 0.12 0.14 -0.55 8.40 8.10 3dvlB1 ASP 417 HA 0.02 0.10 0.37 -0.75 4.63 4.36 3dvlB1 ASP 417 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.73 3dvlB1 ASP 417 HB3 0.00 0.05 0.05 -0.04 2.70 2.77 3dvlB1 GLN 418 H 0.02 0.04 -0.40 -0.55 8.47 7.59 3dvlB1 GLN 418 HA 0.09 0.21 1.05 -0.75 4.36 4.96 3dvlB1 GLN 418 HB2 -0.10 0.16 -0.04 -0.04 2.15 2.13 3dvlB1 GLN 418 HB3 -0.02 -0.03 -0.29 -0.04 2.02 1.64 3dvlB1 GLN 418 HG2 -0.03 -0.17 -0.01 -0.04 2.40 2.15 3dvlB1 GLN 418 HG3 -0.08 0.01 -0.22 -0.04 2.39 2.06 3dvlB1 GLN 418 HE21 -0.09 0.06 -0.25 -0.04 6.97 6.65 3dvlB1 GLN 418 HE22 -0.15 0.03 -0.61 -0.04 7.69 6.93 3dvlB1 PHE 419 H 0.42 0.16 0.13 -0.55 8.34 8.50 3dvlB1 PHE 419 HA 0.08 -0.09 0.55 -0.75 4.62 4.40 3dvlB1 PHE 419 HB2 0.18 -0.00 0.12 -0.04 3.15 3.41 3dvlB1 PHE 419 HB3 0.08 -0.07 0.16 -0.04 3.06 3.20 3dvlB1 PHE 419 HD2 -0.01 -0.03 -0.00 -0.04 7.28 7.21 3dvlB1 PHE 419 HE2 -0.04 0.01 0.00 -0.04 7.38 7.31 3dvlB1 PHE 419 HZ -0.04 0.01 0.01 -0.04 7.32 7.26 3dvlB1 MET 420 H 0.12 -0.02 0.23 -0.55 8.47 8.26 3dvlB1 MET 420 HA -0.03 0.02 0.48 -0.75 4.52 4.25 3dvlB1 MET 420 HB2 -0.34 0.18 0.04 -0.04 2.15 2.00 3dvlB1 MET 420 HB3 -0.09 0.12 0.05 -0.04 2.03 2.07 3dvlB1 MET 420 HG2 0.20 0.03 0.02 -0.04 2.63 2.84 3dvlB1 MET 420 HG3 0.51 -0.13 -0.29 -0.04 2.56 2.61 3dvlB1 MET 420 HE3 -0.06 0.02 -0.08 -0.04 2.10 1.94 3dvlB1 GLY 421 H -0.12 0.23 0.08 -0.55 8.43 8.06 3dvlB1 GLY 421 HA2 -0.24 0.04 0.34 -0.51 4.01 3.64 3dvlB1 GLY 421 HA3 -0.20 0.17 0.74 -0.51 4.01 4.20 3dvlB1 ALA 422 H -0.12 0.02 -0.44 -0.55 8.40 7.31 3dvlB1 ALA 422 HA -0.07 -0.05 0.29 -0.75 4.34 3.75 3dvlB1 ALA 422 HB3 -0.05 0.06 0.05 -0.04 1.41 1.42 3dvlB1 HIS 423 H 0.03 0.04 0.17 -0.55 8.41 8.11 3dvlB1 HIS 423 HA -0.02 0.24 0.83 -0.75 4.63 4.93 3dvlB1 HIS 423 HB2 -0.01 -0.04 0.12 -0.04 3.26 3.29 3dvlB1 HIS 423 HB3 -0.01 -0.03 0.10 -0.04 3.20 3.22 3dvlB1 HIS 423 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.88 3dvlB1 HIS 423 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.62 3dvlB1 SER 424 H 0.02 0.14 -0.20 -0.55 8.46 7.87 3dvlB1 SER 424 HA 0.02 0.17 0.65 -0.75 4.49 4.58 3dvlB1 SER 424 HB2 0.09 0.01 -0.00 -0.04 3.95 4.01 3dvlB1 SER 424 HB3 0.08 0.09 -0.19 -0.04 3.93 3.87 3dvlB1 ILE 425 H -0.07 0.20 0.03 -0.55 8.25 7.86 3dvlB1 ILE 425 HA -0.17 0.09 0.32 -0.75 4.18 3.66 3dvlB1 ILE 425 HB -0.08 -0.04 0.09 -0.04 1.89 1.83 3dvlB1 ILE 425 HG12 -0.40 0.05 -0.06 -0.04 1.49 1.04 3dvlB1 ILE 425 HG13 -0.55 0.01 -0.05 -0.04 1.21 0.58 3dvlB1 ILE 425 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.58 3dvlB1 ILE 425 HD13 -0.52 0.01 -0.05 -0.04 0.88 0.28 3dvlB1 THR 426 H 0.01 0.17 -0.08 -0.55 8.28 7.84 3dvlB1 THR 426 HA -0.02 0.25 0.93 -0.75 4.39 4.79 3dvlB1 THR 426 HB 0.03 -0.12 0.02 -0.04 4.32 4.20 3dvlB1 THR 426 HG23 -0.00 -0.06 -0.10 -0.04 1.22 1.02 3dvlB1 ASP 427 H -0.06 0.15 0.09 -0.55 8.40 8.03 3dvlB1 ASP 427 HA -0.11 0.19 0.48 -0.75 4.63 4.42 3dvlB1 ASP 427 HB2 -0.10 -0.02 0.10 -0.04 2.71 2.65 3dvlB1 ASP 427 HB3 -0.10 0.09 0.04 -0.04 2.70 2.69 3dvlB1 SER 428 H -0.11 -0.03 -0.11 -0.55 8.46 7.67 3dvlB1 SER 428 HA -0.25 0.23 0.58 -0.75 4.49 4.29 3dvlB1 SER 428 HB2 0.19 0.08 0.00 -0.04 3.95 4.18 3dvlB1 SER 428 HB3 -0.08 0.02 -0.02 -0.04 3.93 3.81 3dvlB1 HIS 429 H -0.17 -0.01 -0.68 -0.55 8.41 7.01 3dvlB1 HIS 429 HA 0.01 -0.02 0.20 -0.75 4.63 4.06 3dvlB1 HIS 429 HB2 0.02 0.19 0.08 -0.04 3.26 3.52 3dvlB1 HIS 429 HB3 0.01 0.02 0.06 -0.04 3.20 3.25 3dvlB1 HIS 429 HD2 0.01 -0.02 -0.13 -0.04 6.97 6.80 3dvlB1 HIS 429 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 3dvlB1 ILE 430 H 0.05 -0.07 -0.16 -0.55 8.25 7.51 3dvlB1 ILE 430 HA 0.00 0.35 0.61 -0.75 4.18 4.40 3dvlB1 ILE 430 HB -0.00 -0.05 -0.07 -0.04 1.89 1.73 3dvlB1 ILE 430 HG12 0.09 -0.23 -0.41 -0.04 1.49 0.90 3dvlB1 ILE 430 HG13 0.11 -0.04 -0.20 -0.04 1.21 1.03 3dvlB1 ILE 430 HG23 -0.12 0.03 -0.11 -0.04 0.93 0.69 3dvlB1 ILE 430 HD13 0.01 0.08 -0.34 -0.04 0.88 0.59 3dvlB1 ILE 433 HA -0.03 -0.05 0.20 -0.75 4.18 3.54 3dvlB1 ILE 433 HB -0.10 -0.07 -0.23 -0.04 1.89 1.45 3dvlB1 ILE 433 HG12 -0.02 -0.01 -0.40 -0.04 1.49 1.01 3dvlB1 ILE 433 HG13 -0.04 -0.10 -0.44 -0.04 1.21 0.59 3dvlB1 ILE 433 HG23 -0.09 -0.02 -0.04 -0.04 0.93 0.74 3dvlB1 ILE 433 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 3dvlB1 THR 434 H -0.01 0.26 -0.22 -0.55 8.28 7.76 3dvlB1 THR 434 HA -0.02 0.12 0.90 -0.75 4.39 4.64 3dvlB1 THR 434 HB -0.04 0.01 -0.26 -0.04 4.32 3.99 3dvlB1 THR 434 HG23 0.00 -0.01 -0.27 -0.04 1.22 0.90 3dvlB1 ASP 435 H 0.01 0.24 0.27 -0.55 8.40 8.36 3dvlB1 ASP 435 HA 0.02 0.15 0.64 -0.75 4.63 4.68 3dvlB1 ASP 435 HB2 0.04 0.00 0.25 -0.04 2.71 2.96 3dvlB1 ASP 435 HB3 0.06 -0.06 0.08 -0.04 2.70 2.74 3dvlB1 THR 436 H -0.02 0.56 0.32 -0.55 8.28 8.59 3dvlB1 THR 436 HA -0.02 0.33 0.99 -0.75 4.39 4.94 3dvlB1 THR 436 HB -0.18 -0.07 0.15 -0.04 4.32 4.18 3dvlB1 THR 436 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.02 3dvlB1 ILE 437 H -0.03 0.62 0.20 -0.55 8.25 8.49 3dvlB1 ILE 437 HA -0.02 0.24 1.21 -0.75 4.18 4.86 3dvlB1 ILE 437 HB 0.17 -0.06 0.11 -0.04 1.89 2.07 3dvlB1 ILE 437 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.31 3dvlB1 ILE 437 HG13 0.03 -0.01 -0.45 -0.04 1.21 0.74 3dvlB1 ILE 437 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 3dvlB1 ILE 437 HD13 0.11 0.01 -0.15 -0.04 0.88 0.81 3dvlB1 ILE 438 H -0.04 0.60 0.29 -0.55 8.25 8.55 3dvlB1 ILE 438 HA -0.00 0.20 0.97 -0.75 4.18 4.59 3dvlB1 ILE 438 HB -0.04 -0.05 0.09 -0.04 1.89 1.85 3dvlB1 ILE 438 HG12 -0.05 0.01 -0.15 -0.04 1.49 1.25 3dvlB1 ILE 438 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.14 3dvlB1 ILE 438 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3dvlB1 ILE 438 HD13 0.05 0.02 -0.14 -0.04 0.88 0.77 3dvlB1 LEU 439 H 0.02 0.73 0.39 -0.55 8.37 8.97 3dvlB1 LEU 439 HA -0.04 0.25 1.23 -0.75 4.35 5.03 3dvlB1 LEU 439 HB2 -0.11 -0.02 -0.07 -0.04 1.64 1.40 3dvlB1 LEU 439 HB3 0.04 0.02 0.11 -0.04 1.64 1.77 3dvlB1 LEU 439 HG 0.00 -0.05 -0.34 -0.04 1.64 1.20 3dvlB1 LEU 439 HD13 -0.07 0.03 -0.09 -0.04 0.93 0.76 3dvlB1 LEU 439 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.60 3dvlB1 LEU 440 H -0.02 0.68 0.41 -0.55 8.37 8.89 3dvlB1 LEU 440 HA 0.07 0.34 1.03 -0.75 4.35 5.04 3dvlB1 LEU 440 HB2 -0.02 -0.14 0.03 -0.04 1.64 1.47 3dvlB1 LEU 440 HB3 0.08 0.09 -0.00 -0.04 1.64 1.77 3dvlB1 LEU 440 HG -0.02 -0.01 -0.18 -0.04 1.64 1.38 3dvlB1 LEU 440 HD13 0.03 0.01 -0.41 -0.04 0.93 0.52 3dvlB1 LEU 440 HD23 -0.08 0.03 -0.29 -0.04 0.89 0.51 3dvlB1 GLN 441 H 0.04 0.53 0.32 -0.55 8.47 8.82 3dvlB1 GLN 441 HA -0.12 -0.02 0.94 -0.75 4.36 4.40 3dvlB1 GLN 441 HB2 -0.02 0.01 0.08 -0.04 2.15 2.17 3dvlB1 GLN 441 HB3 -0.02 0.02 -0.32 -0.04 2.02 1.65 3dvlB1 GLN 441 HG2 0.03 -0.03 -0.20 -0.04 2.40 2.16 3dvlB1 GLN 441 HG3 -0.01 0.01 -0.36 -0.04 2.39 1.98 3dvlB1 GLN 441 HE21 -0.07 0.05 -0.16 -0.04 6.97 6.76 3dvlB1 GLN 441 HE22 -0.06 0.27 -0.21 -0.04 7.69 7.66 3dvlB1 TYR 442 H 0.02 -0.02 0.23 -0.55 8.29 7.96 3dvlB1 TYR 442 HA -0.03 0.27 0.73 -0.75 4.56 4.78 3dvlB1 TYR 442 HB2 0.07 -0.11 0.12 -0.04 3.06 3.11 3dvlB1 TYR 442 HB3 0.01 0.07 -0.02 -0.04 2.98 3.00 3dvlB1 TYR 442 HD2 0.04 0.03 -0.07 -0.04 7.15 7.10 3dvlB1 TYR 442 HE2 -0.01 0.06 -0.11 -0.04 6.85 6.75 3dvlB1 VAL 443 H 0.06 0.95 0.35 -0.55 8.24 9.05 3dvlB1 VAL 443 HA -0.11 0.27 0.86 -0.75 4.13 4.39 3dvlB1 VAL 443 HB -0.32 -0.09 -0.07 -0.04 2.12 1.61 3dvlB1 VAL 443 HG13 -0.63 0.01 -0.15 -0.04 0.97 0.16 3dvlB1 VAL 443 HG23 -0.25 0.03 -0.39 -0.04 0.95 0.31 3dvlB1 GLU 444 H -0.09 0.77 0.30 -0.55 8.60 9.02 3dvlB1 GLU 444 HA -0.04 0.32 0.81 -0.75 4.29 4.63 3dvlB1 GLU 444 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 3dvlB1 GLU 444 HB3 -0.05 0.07 0.31 -0.04 1.99 2.28 3dvlB1 GLU 444 HG2 -0.02 -0.13 -0.18 -0.04 2.34 1.96 3dvlB1 GLU 444 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 3dvlB1 ILE 445 H -0.05 0.58 0.26 -0.55 8.25 8.49 3dvlB1 ILE 445 HA -0.09 0.13 0.81 -0.75 4.18 4.27 3dvlB1 ILE 445 HB -0.00 0.02 0.10 -0.04 1.89 1.96 3dvlB1 ILE 445 HG12 -0.31 -0.01 -0.49 -0.04 1.49 0.64 3dvlB1 ILE 445 HG13 -0.08 -0.01 -0.10 -0.04 1.21 0.98 3dvlB1 ILE 445 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 3dvlB1 ILE 445 HD13 -0.85 0.01 -0.05 -0.04 0.88 -0.05 3dvlB1 ARG 446 H 0.04 0.17 0.05 -0.55 8.46 8.17 3dvlB1 ARG 446 HA 0.04 0.04 0.33 -0.75 4.34 3.99 3dvlB1 ARG 446 HB2 0.05 0.11 -0.20 -0.04 1.90 1.82 3dvlB1 ARG 446 HB3 0.04 0.04 0.20 -0.04 1.80 2.03 3dvlB1 ARG 446 HG2 0.06 0.03 0.03 -0.04 1.67 1.74 3dvlB1 ARG 446 HG3 0.10 -0.05 0.02 -0.04 1.67 1.69 3dvlB1 ARG 446 HD2 0.10 -0.02 -0.12 -0.04 3.22 3.15 3dvlB1 ARG 446 HD3 0.06 0.03 -0.03 -0.04 3.22 3.24 3dvlB1 GLY 447 H 0.01 0.09 -0.12 -0.55 8.43 7.86 3dvlB1 GLY 447 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.75 3dvlB1 GLY 447 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 3dvlB1 GLU 448 H -0.00 0.19 -0.53 -0.55 8.60 7.71 3dvlB1 GLU 448 HA -0.02 0.16 0.85 -0.75 4.29 4.54 3dvlB1 GLU 448 HB2 0.01 0.16 0.01 -0.04 2.09 2.23 3dvlB1 GLU 448 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.89 3dvlB1 GLU 448 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 3dvlB1 GLU 448 HG3 0.01 0.12 -0.44 -0.04 2.34 1.98 3dvlB1 MET 449 H -0.03 0.18 0.11 -0.55 8.47 8.18 3dvlB1 MET 449 HA -0.02 0.21 0.86 -0.75 4.52 4.82 3dvlB1 MET 449 HB2 -0.09 -0.02 0.21 -0.04 2.15 2.21 3dvlB1 MET 449 HB3 -0.15 0.01 0.03 -0.04 2.03 1.88 3dvlB1 MET 449 HG2 -0.07 -0.05 -0.20 -0.04 2.63 2.26 3dvlB1 MET 449 HG3 -0.16 0.00 -0.02 -0.04 2.56 2.34 3dvlB1 MET 449 HE3 -0.01 0.02 -0.19 -0.04 2.10 1.88 3dvlB1 SER 450 H 0.01 0.77 0.39 -0.55 8.46 9.09 3dvlB1 SER 450 HA 0.01 0.16 0.97 -0.75 4.49 4.88 3dvlB1 SER 450 HB2 0.07 0.02 0.20 -0.04 3.95 4.21 3dvlB1 SER 450 HB3 0.04 -0.03 0.08 -0.04 3.93 3.98 3dvlB1 ARG 451 H -0.13 0.18 0.29 -0.55 8.46 8.24 3dvlB1 ARG 451 HA -0.11 0.23 0.90 -0.75 4.34 4.61 3dvlB1 ARG 451 HB2 -1.07 0.24 0.14 -0.04 1.90 1.17 3dvlB1 ARG 451 HB3 -0.83 -0.03 0.10 -0.04 1.80 1.00 3dvlB1 ARG 451 HG2 -0.43 0.06 -0.02 -0.04 1.67 1.23 3dvlB1 ARG 451 HG3 -0.19 -0.02 -0.15 -0.04 1.67 1.27 3dvlB1 ARG 451 HD2 -0.16 -0.10 0.10 -0.04 3.22 3.02 3dvlB1 ARG 451 HD3 -0.40 0.01 0.05 -0.04 3.22 2.84 3dvlB1 ALA 452 H 0.12 0.28 0.34 -0.55 8.40 8.59 3dvlB1 ALA 452 HA 0.36 0.27 0.68 -0.75 4.34 4.90 3dvlB1 ALA 452 HB3 0.25 -0.01 -0.26 -0.04 1.41 1.35 3dvlB1 ILE 453 H 0.23 0.69 0.27 -0.55 8.25 8.88 3dvlB1 ILE 453 HA 0.06 0.28 0.97 -0.75 4.18 4.74 3dvlB1 ILE 453 HB -0.46 -0.02 -0.18 -0.04 1.89 1.19 3dvlB1 ILE 453 HG12 -0.08 0.01 -0.21 -0.04 1.49 1.17 3dvlB1 ILE 453 HG13 -0.12 0.01 -0.07 -0.04 1.21 0.98 3dvlB1 ILE 453 HG23 -0.07 0.03 -0.13 -0.04 0.93 0.72 3dvlB1 ILE 453 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 3dvlB1 ASN 454 H 0.02 0.38 0.27 -0.55 8.53 8.65 3dvlB1 ASN 454 HA 0.04 0.24 0.82 -0.75 4.76 5.11 3dvlB1 ASN 454 HB2 0.10 -0.03 -0.23 -0.04 2.88 2.68 3dvlB1 ASN 454 HB3 0.10 -0.02 -0.00 -0.04 2.79 2.84 3dvlB1 ASN 454 HD21 0.04 0.10 -0.23 -0.04 7.03 6.90 3dvlB1 ASN 454 HD22 0.06 0.21 -0.22 -0.04 7.74 7.75 3dvlB1 VAL 455 H -0.01 0.37 0.07 -0.55 8.24 8.13 3dvlB1 VAL 455 HA -0.05 0.06 0.83 -0.75 4.13 4.21 3dvlB1 VAL 455 HB -0.06 0.20 0.20 -0.04 2.12 2.42 3dvlB1 VAL 455 HG13 -0.32 -0.01 -0.19 -0.04 0.97 0.41 3dvlB1 VAL 455 HG23 -0.01 -0.04 -0.15 -0.04 0.95 0.70 3dvlB1 PHE 456 H 0.09 0.51 0.22 -0.55 8.34 8.60 3dvlB1 PHE 456 HA -0.09 0.05 0.42 -0.75 4.62 4.26 3dvlB1 PHE 456 HB2 -0.06 -0.06 0.00 -0.04 3.15 2.99 3dvlB1 PHE 456 HB3 -0.08 -0.04 0.06 -0.04 3.06 2.96 3dvlB1 PHE 456 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.08 3dvlB1 PHE 456 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 3dvlB1 PHE 456 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 3dvlB1 LYS 457 H -0.13 0.25 0.12 -0.55 8.42 8.11 3dvlB1 LYS 457 HA -0.40 0.22 0.33 -0.75 4.32 3.71 3dvlB1 LYS 457 HB2 -0.07 0.07 0.08 -0.04 1.87 1.91 3dvlB1 LYS 457 HB3 -0.10 0.02 -0.30 -0.04 1.79 1.38 3dvlB1 LYS 457 HG2 0.06 -0.18 -0.15 -0.04 1.46 1.15 3dvlB1 LYS 457 HG3 -0.01 0.10 -0.51 -0.04 1.46 1.00 3dvlB1 LYS 457 HD2 0.02 0.05 -0.11 -0.04 1.69 1.61 3dvlB1 LYS 457 HD3 0.06 -0.04 -0.11 -0.04 1.68 1.55 3dvlB1 LYS 457 HE2 0.05 -0.16 -0.21 -0.04 2.99 2.63 3dvlB1 LYS 457 HE3 0.03 0.08 -0.22 -0.04 2.99 2.84 3dvlB1 MET 458 H -0.02 0.39 0.04 -0.55 8.47 8.33 3dvlB1 MET 458 HA 0.04 0.14 0.73 -0.75 4.52 4.66 3dvlB1 MET 458 HB2 0.04 0.02 -0.22 -0.04 2.15 1.95 3dvlB1 MET 458 HB3 0.17 -0.08 -0.15 -0.04 2.03 1.93 3dvlB1 MET 458 HG2 0.08 -0.03 0.13 -0.04 2.63 2.78 3dvlB1 MET 458 HG3 -0.02 0.01 0.00 -0.04 2.56 2.51 3dvlB1 MET 458 HE3 0.04 0.05 0.05 -0.04 2.10 2.19 3dvlB1 ARG 459 H 0.11 0.30 0.19 -0.55 8.46 8.51 3dvlB1 ARG 459 HA 0.07 0.13 0.44 -0.75 4.34 4.23 3dvlB1 ARG 459 HB2 0.06 -0.03 0.22 -0.04 1.90 2.11 3dvlB1 ARG 459 HB3 0.02 0.04 -0.01 -0.04 1.80 1.81 3dvlB1 ARG 459 HG2 0.02 -0.00 0.05 -0.04 1.67 1.70 3dvlB1 ARG 459 HG3 0.04 -0.01 0.04 -0.04 1.67 1.69 3dvlB1 ARG 459 HD2 0.02 -0.04 0.11 -0.04 3.22 3.28 3dvlB1 ARG 459 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3dvlB1 GLY 460 H 0.33 0.00 0.03 -0.55 8.43 8.25 3dvlB1 GLY 460 HA2 0.09 0.23 0.92 -0.51 4.01 4.73 3dvlB1 GLY 460 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 3dvlB1 SER 461 H 0.38 -0.08 -0.22 -0.55 8.46 7.99 3dvlB1 SER 461 HA 0.28 0.22 0.74 -0.75 4.49 4.98 3dvlB1 SER 461 HB2 0.03 0.11 0.02 -0.04 3.95 4.07 3dvlB1 SER 461 HB3 0.13 -0.08 0.01 -0.04 3.93 3.95 3dvlB1 TRP 462 H 0.39 0.08 0.13 -0.55 7.97 8.01 3dvlB1 TRP 462 HA -0.04 0.28 1.03 -0.75 4.62 5.14 3dvlB1 TRP 462 HB2 -0.03 0.01 0.03 -0.04 3.23 3.21 3dvlB1 TRP 462 HB3 -0.01 -0.04 0.09 -0.04 3.23 3.23 3dvlB1 TRP 462 HD1 -0.08 -0.03 0.03 -0.04 7.22 7.11 3dvlB1 TRP 462 HE1 -0.07 -0.10 -0.01 -0.04 10.20 9.98 3dvlB1 TRP 462 HE3 -0.01 -0.04 -0.02 -0.04 7.59 7.48 3dvlB1 TRP 462 HZ2 -0.03 -0.10 -0.06 -0.04 7.44 7.20 3dvlB1 TRP 462 HZ3 -0.01 0.08 0.04 -0.04 7.13 7.20 3dvlB1 TRP 462 HH2 -0.01 -0.09 -0.08 -0.04 7.19 6.97 3dvlB1 HIS 463 H 0.10 -0.03 -0.14 -0.55 8.41 7.79 3dvlB1 HIS 463 HA -0.66 0.16 0.47 -0.75 4.63 3.85 3dvlB1 HIS 463 HB2 -0.27 -0.00 0.13 -0.04 3.26 3.09 3dvlB1 HIS 463 HB3 -0.18 -0.13 -0.12 -0.04 3.20 2.72 3dvlB1 HIS 463 HD2 -0.14 0.00 -0.33 -0.04 6.97 6.47 3dvlB1 HIS 463 HE1 -0.25 -0.05 -0.13 -0.04 7.75 7.27 3dvlB1 ASP 464 H -0.46 0.55 0.45 -0.55 8.40 8.39 3dvlB1 ASP 464 HA -0.53 0.03 0.59 -0.75 4.63 3.97 3dvlB1 ASP 464 HB2 -0.05 -0.00 0.23 -0.04 2.71 2.84 3dvlB1 ASP 464 HB3 -0.08 -0.02 0.25 -0.04 2.70 2.81 3dvlB1 LYS 465 H -0.12 0.08 0.19 -0.55 8.42 8.02 3dvlB1 LYS 465 HA -0.01 0.36 0.93 -0.75 4.32 4.85 3dvlB1 LYS 465 HB2 -0.02 -0.09 0.08 -0.04 1.87 1.79 3dvlB1 LYS 465 HB3 -0.04 0.02 0.17 -0.04 1.79 1.89 3dvlB1 LYS 465 HG2 -0.15 -0.06 0.11 -0.04 1.46 1.32 3dvlB1 LYS 465 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.34 3dvlB1 LYS 465 HD2 -0.18 -0.03 -0.03 -0.04 1.69 1.41 3dvlB1 LYS 465 HD3 -0.46 0.08 -0.44 -0.04 1.68 0.81 3dvlB1 LYS 465 HE2 -0.72 0.19 0.12 -0.04 2.99 2.54 3dvlB1 LYS 465 HE3 -0.22 -0.15 0.04 -0.04 2.99 2.62 3dvlB1 ALA 466 H 0.00 0.03 -0.15 -0.55 8.40 7.73 3dvlB1 ALA 466 HA 0.06 0.14 0.73 -0.75 4.34 4.51 3dvlB1 ALA 466 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 3dvlB1 ILE 467 H 0.11 0.12 0.11 -0.55 8.25 8.04 3dvlB1 ILE 467 HA 0.12 0.26 0.65 -0.75 4.18 4.45 3dvlB1 ILE 467 HB 0.21 -0.12 0.17 -0.04 1.89 2.11 3dvlB1 ILE 467 HG12 0.11 0.06 -0.12 -0.04 1.49 1.49 3dvlB1 ILE 467 HG13 0.10 0.05 -0.14 -0.04 1.21 1.18 3dvlB1 ILE 467 HG23 0.17 0.00 -0.23 -0.04 0.93 0.84 3dvlB1 ILE 467 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.88 3dvlB1 ARG 468 H 0.10 0.67 0.14 -0.55 8.46 8.81 3dvlB1 ARG 468 HA -0.01 0.07 0.53 -0.75 4.34 4.17 3dvlB1 ARG 468 HB2 0.05 -0.05 -0.03 -0.04 1.90 1.82 3dvlB1 ARG 468 HB3 0.02 0.23 -0.27 -0.04 1.80 1.74 3dvlB1 ARG 468 HG2 0.02 -0.12 -0.23 -0.04 1.67 1.30 3dvlB1 ARG 468 HG3 0.04 0.04 -0.25 -0.04 1.67 1.45 3dvlB1 ARG 468 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.09 3dvlB1 ARG 468 HD3 0.01 0.22 -0.07 -0.04 3.22 3.35 3dvlB1 GLU 469 H -0.25 0.72 0.15 -0.55 8.60 8.67 3dvlB1 GLU 469 HA 0.22 0.29 0.63 -0.75 4.29 4.67 3dvlB1 GLU 469 HB2 -0.18 0.02 0.14 -0.04 2.09 2.03 3dvlB1 GLU 469 HB3 -0.54 0.19 0.21 -0.04 1.99 1.82 3dvlB1 GLU 469 HG2 -0.07 -0.16 -0.12 -0.04 2.34 1.95 3dvlB1 GLU 469 HG3 0.00 0.06 -0.16 -0.04 2.34 2.20 3dvlB1 PHE 470 H 0.00 0.43 0.14 -0.55 8.34 8.36 3dvlB1 PHE 470 HA -0.01 0.10 0.63 -0.75 4.62 4.58 3dvlB1 PHE 470 HB2 -0.02 0.05 -0.15 -0.04 3.15 2.99 3dvlB1 PHE 470 HB3 -0.01 0.06 -0.40 -0.04 3.06 2.67 3dvlB1 PHE 470 HD2 -0.01 0.08 -0.36 -0.04 7.28 6.95 3dvlB1 PHE 470 HE2 -0.06 0.06 -0.18 -0.04 7.38 7.16 3dvlB1 PHE 470 HZ -0.07 0.28 -0.01 -0.04 7.32 7.48 3dvlB1 MET 471 H 0.14 0.43 0.31 -0.55 8.47 8.81 3dvlB1 MET 471 HA -0.13 0.18 0.91 -0.75 4.52 4.73 3dvlB1 MET 471 HB2 0.00 0.04 0.12 -0.04 2.15 2.28 3dvlB1 MET 471 HB3 -0.00 -0.01 -0.00 -0.04 2.03 1.98 3dvlB1 MET 471 HG2 0.03 0.00 -0.02 -0.04 2.63 2.60 3dvlB1 MET 471 HG3 0.06 -0.07 0.04 -0.04 2.56 2.54 3dvlB1 MET 471 HE3 0.04 -0.06 -0.16 -0.04 2.10 1.88 3dvlB1 ILE 472 H 0.02 0.26 0.19 -0.55 8.25 8.17 3dvlB1 ILE 472 HA 0.07 0.24 0.87 -0.75 4.18 4.61 3dvlB1 ILE 472 HB 0.09 -0.02 0.09 -0.04 1.89 2.01 3dvlB1 ILE 472 HG12 0.10 0.01 -0.13 -0.04 1.49 1.43 3dvlB1 ILE 472 HG13 0.10 -0.06 -0.44 -0.04 1.21 0.78 3dvlB1 ILE 472 HG23 0.16 0.00 -0.14 -0.04 0.93 0.92 3dvlB1 ILE 472 HD13 0.12 0.01 -0.11 -0.04 0.88 0.86 3dvlB1 SER 473 H 0.07 0.50 0.20 -0.55 8.46 8.68 3dvlB1 SER 473 HA 0.09 0.22 0.86 -0.75 4.49 4.91 3dvlB1 SER 473 HB2 0.05 -0.17 0.26 -0.04 3.95 4.04 3dvlB1 SER 473 HB3 0.05 0.07 -0.02 -0.04 3.93 3.99 3dvlB1 ASP 474 H 0.07 0.12 0.19 -0.55 8.40 8.23 3dvlB1 ASP 474 HA 0.17 0.42 0.72 -0.75 4.63 5.18 3dvlB1 ASP 474 HB2 0.03 -0.03 -0.04 -0.04 2.71 2.63 3dvlB1 ASP 474 HB3 0.02 0.14 0.11 -0.04 2.70 2.93 3dvlB1 LYS 475 H 0.05 -0.08 -0.07 -0.55 8.42 7.76 3dvlB1 LYS 475 HA 0.02 0.13 0.43 -0.75 4.32 4.14 3dvlB1 LYS 475 HB2 0.02 -0.03 -0.06 -0.04 1.87 1.76 3dvlB1 LYS 475 HB3 0.01 0.03 0.02 -0.04 1.79 1.80 3dvlB1 LYS 475 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 3dvlB1 LYS 475 HG3 0.02 -0.10 0.03 -0.04 1.46 1.37 3dvlB1 LYS 475 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3dvlB1 LYS 475 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3dvlB1 LYS 475 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 3dvlB1 LYS 475 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3dvlB1 GLY 476 H 0.07 0.03 -0.59 -0.55 8.43 7.38 3dvlB1 GLY 476 HA2 -0.17 0.07 0.24 -0.51 4.01 3.64 3dvlB1 GLY 476 HA3 -0.07 0.26 0.90 -0.51 4.01 4.58 3dvlB1 PRO 477 HA 0.06 0.27 0.84 -0.51 4.44 5.10 3dvlB1 PRO 477 HB2 -0.15 -0.02 -0.10 -0.04 2.28 1.97 3dvlB1 PRO 477 HB3 -0.12 0.02 -0.00 -0.04 2.02 1.87 3dvlB1 PRO 477 HG2 -0.10 -0.03 0.14 -0.04 2.03 1.99 3dvlB1 PRO 477 HG3 -0.16 0.01 -0.01 -0.04 2.03 1.83 3dvlB1 PRO 477 HD2 -0.12 0.22 0.23 -0.04 3.68 3.97 3dvlB1 PRO 477 HD3 -0.26 0.10 0.09 -0.04 3.65 3.53 3dvlB1 ASP 478 H 0.12 0.63 0.26 -0.55 8.40 8.87 3dvlB1 ASP 478 HA 0.02 0.17 1.00 -0.75 4.63 5.06 3dvlB1 ASP 478 HB2 0.03 0.03 -0.13 -0.04 2.71 2.60 3dvlB1 ASP 478 HB3 0.05 -0.07 0.10 -0.04 2.70 2.74 3dvlB1 ILE 479 H 0.01 0.13 0.06 -0.55 8.25 7.90 3dvlB1 ILE 479 HA 0.11 0.16 0.86 -0.75 4.18 4.57 3dvlB1 ILE 479 HB -0.01 -0.08 0.11 -0.04 1.89 1.87 3dvlB1 ILE 479 HG12 -0.16 0.06 -0.22 -0.04 1.49 1.12 3dvlB1 ILE 479 HG13 -0.08 -0.04 -0.19 -0.04 1.21 0.86 3dvlB1 ILE 479 HG23 0.01 0.07 -0.21 -0.04 0.93 0.75 3dvlB1 ILE 479 HD13 -0.11 -0.03 -0.21 -0.04 0.88 0.48 3dvlB1 LYS 480 H 0.06 0.40 0.22 -0.55 8.42 8.56 3dvlB1 LYS 480 HA 0.00 0.10 0.54 -0.75 4.32 4.21 3dvlB1 LYS 480 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 3dvlB1 LYS 480 HB3 -0.03 -0.17 0.20 -0.04 1.79 1.75 3dvlB1 LYS 480 HG2 0.01 0.00 -0.08 -0.04 1.46 1.35 3dvlB1 LYS 480 HG3 0.03 0.00 -0.19 -0.04 1.46 1.26 3dvlB1 LYS 480 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 3dvlB1 LYS 480 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 3dvlB1 LYS 480 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 3dvlB1 LYS 480 HE3 0.02 0.01 -0.21 -0.04 2.99 2.77 3dvlB1 ASP 481 H -0.08 0.08 0.16 -0.55 8.40 8.01 3dvlB1 ASP 481 HA -0.04 0.25 0.96 -0.75 4.63 5.05 3dvlB1 ASP 481 HB2 -0.08 0.01 0.13 -0.04 2.71 2.73 3dvlB1 ASP 481 HB3 -0.05 -0.04 0.19 -0.04 2.70 2.77 3dvlB1 SER 482 H -0.04 0.09 0.19 -0.55 8.46 8.15 3dvlB1 SER 482 HA -0.09 0.39 0.65 -0.75 4.49 4.68 3dvlB1 SER 482 HB2 0.09 0.01 0.12 -0.04 3.95 4.12 3dvlB1 SER 482 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 3dvlB1 PHE 483 H 0.29 0.28 0.12 -0.55 8.34 8.47 3dvlB1 PHE 483 HA 0.21 0.15 0.65 -0.75 4.62 4.89 3dvlB1 PHE 483 HB2 0.13 0.01 0.16 -0.04 3.15 3.41 3dvlB1 PHE 483 HB3 0.38 -0.03 0.09 -0.04 3.06 3.45 3dvlB1 PHE 483 HD2 -0.05 0.01 -0.00 -0.04 7.28 7.20 3dvlB1 PHE 483 HE2 -0.03 0.00 -0.17 -0.04 7.38 7.14 3dvlB1 PHE 483 HZ -0.03 0.15 -0.03 -0.04 7.32 7.37 3dvlB1 ARG 484 H 0.11 0.32 -0.36 -0.55 8.46 7.97 3dvlB1 ARG 484 HA 0.12 0.08 0.29 -0.75 4.34 4.08 3dvlB1 ARG 484 HB2 0.06 0.00 0.08 -0.04 1.90 2.00 3dvlB1 ARG 484 HB3 0.05 -0.01 0.07 -0.04 1.80 1.87 3dvlB1 ARG 484 HG2 0.04 0.01 -0.08 -0.04 1.67 1.60 3dvlB1 ARG 484 HG3 0.05 0.01 0.08 -0.04 1.67 1.77 3dvlB1 ARG 484 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 3dvlB1 ARG 484 HD3 0.03 0.03 0.01 -0.04 3.22 3.24 3dvlB1 ASN 485 H 0.07 0.06 -0.29 -0.55 8.53 7.83 3dvlB1 ASN 485 HA -0.05 0.23 0.76 -0.75 4.76 4.95 3dvlB1 ASN 485 HB2 -0.24 -0.13 0.28 -0.04 2.88 2.75 3dvlB1 ASN 485 HB3 -0.08 0.04 0.09 -0.04 2.79 2.79 3dvlB1 ASN 485 HD21 -0.06 0.04 0.01 -0.04 7.03 6.99 3dvlB1 ASN 485 HD22 -0.17 -0.03 0.05 -0.04 7.74 7.55 3dvlB1 PHE 486 H 0.21 0.52 -0.41 -0.55 8.34 8.11 3dvlB1 PHE 486 HA 0.04 0.21 1.23 -0.75 4.62 5.35 3dvlB1 PHE 486 HB2 0.12 0.14 0.06 -0.04 3.15 3.43 3dvlB1 PHE 486 HB3 0.01 0.01 -0.05 -0.04 3.06 3.00 3dvlB1 PHE 486 HD2 0.15 -0.07 -0.30 -0.04 7.28 7.01 3dvlB1 PHE 486 HE2 0.12 -0.01 -0.07 -0.04 7.38 7.38 3dvlB1 PHE 486 HZ 0.09 0.00 -0.04 -0.04 7.32 7.33 3dvlB1 GLU 487 H 0.23 0.56 0.37 -0.55 8.60 9.22 3dvlB1 GLU 487 HA 0.09 0.15 0.92 -0.75 4.29 4.69 3dvlB1 GLU 487 HB2 0.07 0.06 -0.00 -0.04 2.09 2.17 3dvlB1 GLU 487 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 3dvlB1 GLU 487 HG2 0.04 -0.01 0.02 -0.04 2.34 2.36 3dvlB1 GLU 487 HG3 0.05 -0.01 0.11 -0.04 2.34 2.45 3dvlB1 ARG 488 H 0.05 0.18 0.13 -0.55 8.46 8.27 3dvlB1 ARG 488 HA 0.02 0.00 0.30 -0.75 4.34 3.91 3dvlB1 ARG 488 HB2 0.02 0.23 -0.14 -0.04 1.90 1.97 3dvlB1 ARG 488 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 3dvlB1 ARG 488 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 3dvlB1 ARG 488 HG3 0.03 -0.02 -0.18 -0.04 1.67 1.47 3dvlB1 ARG 488 HD2 0.01 0.11 -0.04 -0.04 3.22 3.27 3dvlB1 ARG 488 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 3dvlB1 ILE 489 H 0.02 0.10 -0.39 -0.55 8.25 7.44 3dvlB1 ILE 489 HA -0.16 0.13 0.24 -0.75 4.18 3.64 3dvlB1 ILE 489 HB 0.00 -0.13 0.03 -0.04 1.89 1.74 3dvlB1 ILE 489 HG12 -0.15 0.02 -0.09 -0.04 1.49 1.23 3dvlB1 ILE 489 HG13 0.07 0.01 -0.19 -0.04 1.21 1.07 3dvlB1 ILE 489 HG23 -0.20 0.02 -0.34 -0.04 0.93 0.37 3dvlB1 ILE 489 HD13 0.20 0.03 -0.01 -0.04 0.88 1.05 3dvlB1 ILE 490 H 0.00 0.08 -0.13 -0.55 8.25 7.65 3dvlB1 ILE 490 HA -0.02 0.08 0.28 -0.75 4.18 3.77 3dvlB1 ILE 490 HB 0.03 -0.09 0.02 -0.04 1.89 1.81 3dvlB1 ILE 490 HG12 0.07 -0.02 -0.02 -0.04 1.49 1.47 3dvlB1 ILE 490 HG13 0.08 0.06 -0.04 -0.04 1.21 1.26 3dvlB1 ILE 490 HG23 0.01 0.02 -0.21 -0.04 0.93 0.71 3dvlB1 ILE 490 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 3dvlB1 SER 491 H -0.03 0.05 -0.71 -0.55 8.46 7.22 3dvlB1 SER 491 HA -0.10 0.05 0.34 -0.75 4.49 4.02 3dvlB1 SER 491 HB2 -0.05 0.01 0.07 -0.04 3.95 3.94 3dvlB1 SER 491 HB3 -0.02 -0.10 0.01 -0.04 3.93 3.78 3dvlB1 GLY 492 H -0.08 0.89 -0.31 -0.55 8.43 8.39 3dvlB1 GLY 492 HA2 -0.07 0.15 0.45 -0.51 4.01 4.02 3dvlB1 GLY 492 HA3 -0.05 0.03 0.71 -0.51 4.01 4.19 3dvlB1 SER 493 H -0.06 0.13 -0.48 -0.55 8.46 7.50 3dvlB1 SER 493 HA -0.06 0.13 0.90 -0.75 4.49 4.71 3dvlB1 SER 493 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.95 3dvlB1 SER 493 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 3dvlB1 PRO 494 HA 0.00 0.38 0.25 -0.51 4.44 4.56 3dvlB1 PRO 494 HB2 -0.17 -0.05 -0.09 -0.04 2.28 1.94 3dvlB1 PRO 494 HB3 -0.16 -0.08 0.00 -0.04 2.02 1.74 3dvlB1 PRO 494 HG2 -0.54 -0.00 -0.08 -0.04 2.03 1.37 3dvlB1 PRO 494 HG3 -0.33 -0.03 -0.06 -0.04 2.03 1.56 3dvlB1 PRO 494 HD2 -0.15 0.37 0.23 -0.04 3.68 4.09 3dvlB1 PRO 494 HD3 -0.16 0.25 -0.60 -0.04 3.65 3.10 3dvlB1 THR 495 H 0.26 0.19 0.13 -0.55 8.28 8.31 3dvlB1 THR 495 HA 0.12 0.10 0.56 -0.75 4.39 4.42 3dvlB1 THR 495 HB 0.07 -0.07 -0.00 -0.04 4.32 4.27 3dvlB1 THR 495 HG23 0.04 0.03 0.04 -0.04 1.22 1.29 3dvlB1 ARG 496 H 0.14 0.15 0.14 -0.55 8.46 8.34 3dvlB1 ARG 496 HA -0.59 0.26 0.89 -0.75 4.34 4.14 3dvlB1 ARG 496 HB2 -0.37 -0.03 0.12 -0.04 1.90 1.58 3dvlB1 ARG 496 HB3 -0.08 0.00 0.14 -0.04 1.80 1.83 3dvlB1 ARG 496 HG2 -0.22 -0.14 -0.11 -0.04 1.67 1.16 3dvlB1 ARG 496 HG3 -0.63 0.16 0.17 -0.04 1.67 1.33 3dvlB1 ARG 496 HD2 -0.14 -0.02 0.02 -0.04 3.22 3.04 3dvlB1 ARG 496 HD3 -0.27 -0.01 0.01 -0.04 3.22 2.91 3dvlB1 ILE 497 H -0.18 0.51 0.24 -0.55 8.25 8.27 3dvlB1 ILE 497 HA -0.03 0.12 0.38 -0.75 4.18 3.90 3dvlB1 ILE 497 HB -0.02 -0.01 -0.02 -0.04 1.89 1.79 3dvlB1 ILE 497 HG12 -0.07 0.05 0.09 -0.04 1.49 1.52 3dvlB1 ILE 497 HG13 -0.09 -0.27 0.18 -0.04 1.21 0.99 3dvlB1 ILE 497 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 3dvlB1 ILE 497 HD13 -0.03 -0.08 -0.01 -0.04 0.88 0.72 3dvlB1 THR 498 H -0.11 0.08 -0.03 -0.55 8.28 7.67 3dvlB1 THR 498 HA -0.05 -0.01 0.27 -0.75 4.39 3.85 3dvlB1 THR 498 HB -0.03 0.01 0.08 -0.04 4.32 4.33 3dvlB1 THR 498 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 3dvlB1 VAL 499 H -0.03 -0.03 -0.26 -0.55 8.24 7.37 3dvlB1 VAL 499 HA -0.01 0.11 0.36 -0.75 4.13 3.84 3dvlB1 VAL 499 HB -0.01 -0.08 0.06 -0.04 2.12 2.04 3dvlB1 VAL 499 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3dvlB1 VAL 499 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.91 3dvlB1 ASP 500 H -0.01 0.23 0.07 -0.55 8.40 8.14 3dvlB1 ASP 500 HA -0.01 0.10 0.53 -0.75 4.63 4.50 3dvlB1 ASP 500 HB2 -0.00 0.03 0.15 -0.04 2.71 2.84 3dvlB1 ASP 500 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 3dvlB1 GLU 501 H -0.01 0.81 -0.80 -0.55 8.60 8.06 3dvlB1 GLU 501 HA -0.00 0.10 0.19 -0.75 4.29 3.82 3dvlB1 GLU 501 HB2 -0.00 -0.75 0.27 -0.04 2.09 1.57 3dvlB1 GLU 501 HB3 -0.00 0.13 0.09 -0.04 1.99 2.16 3dvlB1 GLU 501 HG2 -0.00 0.12 0.01 -0.04 2.34 2.42 3dvlB1 GLU 501 HG3 -0.00 -0.04 -0.24 -0.04 2.34 2.02 3dvlB1 LYS 502 H -0.00 -0.18 0.28 -0.55 8.42 7.97 3dvlB1 LYS 502 HA 0.00 0.16 0.56 -0.75 4.32 4.29 3dvlB1 LYS 502 HB2 0.00 0.08 0.06 -0.04 1.87 1.97 3dvlB1 LYS 502 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 3dvlB1 LYS 502 HG2 0.00 -0.26 0.01 -0.04 1.46 1.17 3dvlB1 LYS 502 HG3 0.00 -0.06 -0.10 -0.04 1.46 1.26 3dvlB1 LYS 502 HD2 0.00 0.08 -0.01 -0.04 1.69 1.72 3dvlB1 LYS 502 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 3dvlB1 LYS 502 HE2 0.00 0.11 -0.01 -0.04 2.99 3.05 3dvlB1 LYS 502 HE3 0.00 0.06 -0.00 -0.04 2.99 3.00 3dvlB1 SER 503 H -0.00 -0.41 0.18 -0.55 8.46 7.69 3dvlB1 SER 503 HA -0.00 -0.06 0.20 -0.75 4.49 3.88 3dvlB1 SER 503 HB2 -0.00 0.28 0.02 -0.04 3.95 4.21 3dvlB1 SER 503 HB3 0.00 0.06 0.31 -0.04 3.93 4.27 3dvlB1 GLU 504 H -0.00 -0.07 -0.09 -0.55 8.60 7.90 3dvlB1 GLU 504 HA 0.00 0.03 0.10 -0.75 4.29 3.67 3dvlB1 GLU 504 HB2 0.00 0.47 0.59 -0.04 2.09 3.12 3dvlB1 GLU 504 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 3dvlB1 GLU 504 HG2 0.00 0.04 -0.04 -0.04 2.34 2.31 3dvlB1 GLU 504 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26