============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 11 1.000 61.889 -16.781 35.663 -99.200 -91.000 HIS 19 0.900 75.813 -7.220 37.861 -99.200 -91.000 HIS 27 0.900 73.537 -16.378 39.756 -99.200 -91.000 TYR 28 0.840 69.197 -14.349 41.023 -99.200 -91.000 TRP 34 1.040 62.189 -15.773 48.696 -99.200 -91.000 TRP6 34 1.020 59.859 -15.426 48.627 -99.200 -91.000 PHE 35 1.000 64.565 -15.182 40.186 -99.200 -91.000 PHE 38 1.000 63.473 -4.236 37.740 -99.200 -91.000 HIS 40 0.900 64.546 -1.552 31.492 -99.200 -91.000 PHE 44 1.000 71.055 5.461 27.527 -99.200 -91.000 PHE 52 1.000 66.439 -0.674 35.722 -99.200 -91.000 PHE 55 1.000 62.532 -2.465 41.307 -99.200 -91.000 TYR 59 0.840 71.204 -4.545 45.648 -99.200 -91.000 PHE 62 1.000 63.347 -5.219 46.651 -99.200 -91.000 PHE 78 1.000 78.227 -4.673 23.870 -99.200 -91.000 HIS 80 0.900 70.529 -3.765 29.583 -99.200 -91.000 TRP 83 1.040 69.286 3.941 31.370 -99.200 -91.000 TRP6 83 1.020 67.908 2.234 32.154 -99.200 -91.000 TRP 86 1.040 72.399 9.963 31.299 -99.200 -91.000 TRP6 86 1.020 70.589 10.355 32.788 -99.200 -91.000 HIS 90 0.900 74.258 12.652 33.132 -99.200 -91.000 PHE 97 1.000 68.756 -3.322 40.028 -99.200 -91.000 HIS 115 0.900 51.279 -7.658 28.466 -99.200 -91.000 HIS 121 0.900 61.123 -0.701 22.524 -99.200 -91.000 PHE 127 1.000 57.375 -13.051 35.226 -99.200 -91.000 TYR 139 0.840 52.427 -9.638 33.152 -99.200 -91.000 TYR 140 0.840 52.239 -1.423 38.257 -99.200 -91.000 TRP 171 1.040 50.005 -8.329 58.008 -99.200 -91.000 TRP6 171 1.020 52.291 -8.191 57.726 -99.200 -91.000 TYR 200 0.840 44.657 -21.051 65.252 -99.200 -91.000 TRP 205 1.040 33.154 -23.046 59.227 -99.200 -91.000 TRP6 205 1.020 34.253 -23.589 57.231 -99.200 -91.000 TRP 206 1.040 34.040 -18.920 56.937 -99.200 -91.000 TRP6 206 1.020 34.481 -16.701 56.129 -99.200 -91.000 PHE 207 1.000 38.452 -13.332 58.735 -99.200 -91.000 TRP 209 1.040 43.071 -12.393 63.766 -99.200 -91.000 TRP6 209 1.020 40.808 -12.346 63.935 -99.200 -91.000 TYR 224 0.840 59.382 -3.166 53.405 -99.200 -91.000 TYR 237 0.840 64.297 19.004 40.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0rJ1 PRO 2 HA -0.05 -0.05 0.04 -0.51 4.44 3.87 1x0rJ1 PRO 2 HB2 -0.07 -0.03 0.04 -0.04 2.28 2.18 1x0rJ1 PRO 2 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.03 1x0rJ1 PRO 2 HG2 -0.04 -0.02 0.03 -0.04 2.03 1.96 1x0rJ1 PRO 2 HG3 -0.03 -0.01 0.03 -0.04 2.03 1.97 1x0rJ1 PRO 2 HD2 -0.04 -0.01 0.04 -0.04 3.68 3.62 1x0rJ1 PRO 2 HD3 -0.04 -0.01 0.03 -0.04 3.65 3.59 1x0rJ1 GLY 3 H -0.09 0.29 0.13 -0.55 8.43 8.21 1x0rJ1 GLY 3 HA2 -0.08 0.13 0.85 -0.51 4.01 4.40 1x0rJ1 GLY 3 HA3 -0.16 0.06 0.13 -0.51 4.01 3.53 1x0rJ1 SER 4 H -0.04 0.16 0.15 -0.55 8.46 8.19 1x0rJ1 SER 4 HA -0.02 0.14 0.84 -0.75 4.49 4.69 1x0rJ1 SER 4 HB2 -0.02 -0.06 -0.00 -0.04 3.95 3.82 1x0rJ1 SER 4 HB3 -0.01 0.03 0.14 -0.04 3.93 4.05 1x0rJ1 ILE 5 H 0.02 0.15 0.16 -0.55 8.25 8.03 1x0rJ1 ILE 5 HA 0.10 0.25 0.80 -0.75 4.18 4.58 1x0rJ1 ILE 5 HB 0.28 0.11 -0.00 -0.04 1.89 2.24 1x0rJ1 ILE 5 HG12 0.04 -0.16 0.06 -0.04 1.49 1.39 1x0rJ1 ILE 5 HG13 0.12 0.32 -0.35 -0.04 1.21 1.26 1x0rJ1 ILE 5 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.59 1x0rJ1 ILE 5 HD13 0.09 -0.04 -0.04 -0.04 0.88 0.85 1x0rJ1 PRO 6 HA 0.03 0.02 0.46 -0.51 4.44 4.45 1x0rJ1 PRO 6 HB2 0.11 0.01 -0.08 -0.04 2.28 2.27 1x0rJ1 PRO 6 HB3 -0.07 0.03 0.11 -0.04 2.02 2.04 1x0rJ1 PRO 6 HG2 0.19 -0.01 0.04 -0.04 2.03 2.21 1x0rJ1 PRO 6 HG3 -0.13 0.12 0.14 -0.04 2.03 2.12 1x0rJ1 PRO 6 HD2 0.41 0.14 0.13 -0.04 3.68 4.31 1x0rJ1 PRO 6 HD3 0.15 0.20 0.17 -0.04 3.65 4.13 1x0rJ1 LEU 7 H 0.06 0.11 0.13 -0.55 8.37 8.13 1x0rJ1 LEU 7 HA 0.10 0.27 1.02 -0.75 4.35 4.99 1x0rJ1 LEU 7 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.59 1x0rJ1 LEU 7 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 1x0rJ1 LEU 7 HG 0.05 0.03 -0.37 -0.04 1.64 1.30 1x0rJ1 LEU 7 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1x0rJ1 LEU 7 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 1x0rJ1 ILE 8 H 0.06 0.13 0.09 -0.55 8.25 7.97 1x0rJ1 ILE 8 HA 0.05 0.09 0.34 -0.75 4.18 3.91 1x0rJ1 ILE 8 HB 0.03 -0.05 0.09 -0.04 1.89 1.91 1x0rJ1 ILE 8 HG12 0.02 -0.05 -0.43 -0.04 1.49 0.99 1x0rJ1 ILE 8 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 1x0rJ1 ILE 8 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1x0rJ1 ILE 8 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1x0rJ1 GLY 9 H 0.01 0.75 0.32 -0.55 8.43 8.97 1x0rJ1 GLY 9 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1x0rJ1 GLY 9 HA3 0.01 0.17 0.89 -0.51 4.01 4.56 1x0rJ1 GLU 10 H 0.03 0.53 -0.22 -0.55 8.60 8.39 1x0rJ1 GLU 10 HA 0.01 0.09 0.68 -0.75 4.29 4.31 1x0rJ1 GLU 10 HB2 0.03 0.03 -0.03 -0.04 2.09 2.08 1x0rJ1 GLU 10 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1x0rJ1 GLU 10 HG2 0.01 0.00 -0.05 -0.04 2.34 2.27 1x0rJ1 GLU 10 HG3 0.03 0.09 -0.08 -0.04 2.34 2.33 1x0rJ1 ARG 11 H 0.01 0.08 0.16 -0.55 8.46 8.16 1x0rJ1 ARG 11 HA 0.04 0.14 0.33 -0.75 4.34 4.09 1x0rJ1 ARG 11 HB2 0.02 -0.06 0.13 -0.04 1.90 1.95 1x0rJ1 ARG 11 HB3 0.03 -0.00 -0.04 -0.04 1.80 1.74 1x0rJ1 ARG 11 HG2 0.06 0.16 0.06 -0.04 1.67 1.90 1x0rJ1 ARG 11 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 1x0rJ1 ARG 11 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.12 1x0rJ1 ARG 11 HD3 0.07 0.10 -0.07 -0.04 3.22 3.28 1x0rJ1 PHE 12 H 0.19 0.75 0.35 -0.55 8.34 9.08 1x0rJ1 PHE 12 HA -0.02 0.05 0.27 -0.75 4.62 4.17 1x0rJ1 PHE 12 HB2 -0.02 -0.02 0.02 -0.04 3.15 3.08 1x0rJ1 PHE 12 HB3 0.10 -0.11 -0.00 -0.04 3.06 3.01 1x0rJ1 PHE 12 HD2 -0.02 -0.04 -0.23 -0.04 7.28 6.96 1x0rJ1 PHE 12 HE2 -0.38 -0.03 -0.08 -0.04 7.38 6.85 1x0rJ1 PHE 12 HZ -0.15 -0.05 -0.11 -0.04 7.32 6.97 1x0rJ1 PRO 13 HA -0.11 -0.02 0.28 -0.51 4.44 4.07 1x0rJ1 PRO 13 HB2 -0.29 0.00 -0.00 -0.04 2.28 1.94 1x0rJ1 PRO 13 HB3 -0.17 0.01 0.08 -0.04 2.02 1.89 1x0rJ1 PRO 13 HG2 -0.52 0.06 0.01 -0.04 2.03 1.53 1x0rJ1 PRO 13 HG3 -0.28 0.05 0.09 -0.04 2.03 1.85 1x0rJ1 PRO 13 HD2 -2.02 0.03 0.09 -0.04 3.68 1.74 1x0rJ1 PRO 13 HD3 -0.52 0.10 0.18 -0.04 3.65 3.37 1x0rJ1 GLU 14 H -0.02 0.05 0.11 -0.55 8.60 8.19 1x0rJ1 GLU 14 HA 0.09 0.35 0.35 -0.75 4.29 4.33 1x0rJ1 GLU 14 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 1x0rJ1 GLU 14 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 1x0rJ1 GLU 14 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1x0rJ1 GLU 14 HG3 0.05 0.05 0.12 -0.04 2.34 2.53 1x0rJ1 GLU 16 HA -0.00 -0.01 0.38 -0.75 4.29 3.91 1x0rJ1 GLU 16 HB2 0.00 -0.02 0.06 -0.04 2.09 2.10 1x0rJ1 GLU 16 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 1x0rJ1 GLU 16 HG2 -0.01 -0.03 -0.12 -0.04 2.34 2.14 1x0rJ1 GLU 16 HG3 -0.01 0.00 -0.14 -0.04 2.34 2.15 1x0rJ1 VAL 17 H -0.02 0.73 0.40 -0.55 8.24 8.79 1x0rJ1 VAL 17 HA -0.00 0.21 1.10 -0.75 4.13 4.68 1x0rJ1 VAL 17 HB 0.00 -0.02 -0.03 -0.04 2.12 2.02 1x0rJ1 VAL 17 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1x0rJ1 VAL 17 HG23 -0.03 -0.02 -0.12 -0.04 0.95 0.74 1x0rJ1 THR 18 H -0.01 0.23 0.24 -0.55 8.28 8.20 1x0rJ1 THR 18 HA -0.02 0.15 0.92 -0.75 4.39 4.68 1x0rJ1 THR 18 HB -0.02 0.08 0.25 -0.04 4.32 4.59 1x0rJ1 THR 18 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.02 1x0rJ1 THR 19 H -0.02 0.51 0.15 -0.55 8.28 8.36 1x0rJ1 THR 19 HA 0.02 0.25 1.17 -0.75 4.39 5.08 1x0rJ1 THR 19 HB -0.05 -0.04 -0.15 -0.04 4.32 4.03 1x0rJ1 THR 19 HG23 -0.06 0.04 -0.27 -0.04 1.22 0.89 1x0rJ1 ASP 20 H 0.06 0.46 0.25 -0.55 8.40 8.62 1x0rJ1 ASP 20 HA 0.01 0.09 0.66 -0.75 4.63 4.64 1x0rJ1 ASP 20 HB2 0.08 0.04 0.18 -0.04 2.71 2.97 1x0rJ1 ASP 20 HB3 0.13 -0.04 0.17 -0.04 2.70 2.91 1x0rJ1 HIS 21 H 0.06 -0.01 -0.49 -0.55 8.41 7.43 1x0rJ1 HIS 21 HA -0.01 0.19 0.73 -0.75 4.63 4.78 1x0rJ1 HIS 21 HB2 -0.01 -0.06 -0.03 -0.04 3.26 3.13 1x0rJ1 HIS 21 HB3 -0.01 0.05 0.03 -0.04 3.20 3.23 1x0rJ1 HIS 21 HD2 -0.01 0.09 -0.49 -0.04 6.97 6.52 1x0rJ1 HIS 21 HE1 0.03 0.38 -0.05 -0.04 7.75 8.06 1x0rJ1 GLY 22 H 0.03 0.41 -0.05 -0.55 8.43 8.27 1x0rJ1 GLY 22 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 1x0rJ1 GLY 22 HA3 0.01 0.22 0.79 -0.51 4.01 4.52 1x0rJ1 VAL 23 H -0.02 0.12 0.17 -0.55 8.24 7.96 1x0rJ1 VAL 23 HA -0.04 0.22 0.92 -0.75 4.13 4.47 1x0rJ1 VAL 23 HB -0.02 -0.02 0.15 -0.04 2.12 2.20 1x0rJ1 VAL 23 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1x0rJ1 VAL 23 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.93 1x0rJ1 ILE 24 H -0.09 0.45 0.36 -0.55 8.25 8.42 1x0rJ1 ILE 24 HA -0.12 0.26 0.58 -0.75 4.18 4.14 1x0rJ1 ILE 24 HB -0.53 -0.06 0.09 -0.04 1.89 1.36 1x0rJ1 ILE 24 HG12 -0.20 0.01 -0.11 -0.04 1.49 1.15 1x0rJ1 ILE 24 HG13 -0.17 -0.07 -0.33 -0.04 1.21 0.60 1x0rJ1 ILE 24 HG23 -0.40 0.05 -0.32 -0.04 0.93 0.21 1x0rJ1 ILE 24 HD13 -0.46 0.01 -0.21 -0.04 0.88 0.18 1x0rJ1 LYS 25 H -0.07 0.20 0.12 -0.55 8.42 8.12 1x0rJ1 LYS 25 HA -0.01 0.21 1.01 -0.75 4.32 4.77 1x0rJ1 LYS 25 HB2 -0.00 0.04 -0.05 -0.04 1.87 1.81 1x0rJ1 LYS 25 HB3 0.00 -0.05 0.08 -0.04 1.79 1.78 1x0rJ1 LYS 25 HG2 0.03 -0.07 -0.34 -0.04 1.46 1.04 1x0rJ1 LYS 25 HG3 0.02 0.12 0.05 -0.04 1.46 1.61 1x0rJ1 LYS 25 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1x0rJ1 LYS 25 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1x0rJ1 LYS 25 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1x0rJ1 LYS 25 HE3 0.02 0.04 -0.03 -0.04 2.99 2.97 1x0rJ1 LEU 26 H 0.04 0.27 0.08 -0.55 8.37 8.21 1x0rJ1 LEU 26 HA -0.01 0.29 1.09 -0.75 4.35 4.96 1x0rJ1 LEU 26 HB2 0.22 0.09 0.15 -0.04 1.64 2.06 1x0rJ1 LEU 26 HB3 0.08 0.07 0.13 -0.04 1.64 1.89 1x0rJ1 LEU 26 HG -0.02 -0.06 -0.24 -0.04 1.64 1.28 1x0rJ1 LEU 26 HD13 0.05 0.01 -0.12 -0.04 0.93 0.83 1x0rJ1 LEU 26 HD23 -0.25 0.01 -0.25 -0.04 0.89 0.36 1x0rJ1 PRO 27 HA 0.41 0.09 0.14 -0.51 4.44 4.56 1x0rJ1 PRO 27 HB2 0.16 0.03 0.05 -0.04 2.28 2.48 1x0rJ1 PRO 27 HB3 0.29 0.10 0.02 -0.04 2.02 2.39 1x0rJ1 PRO 27 HG2 0.13 -0.07 0.21 -0.04 2.03 2.26 1x0rJ1 PRO 27 HG3 0.20 0.28 -0.19 -0.04 2.03 2.27 1x0rJ1 PRO 27 HD2 0.16 2.68 3.52 -0.04 3.68 10.00 1x0rJ1 PRO 27 HD3 0.44 0.44 -1.81 -0.04 3.65 2.68 1x0rJ1 ASP 28 H 0.08 0.22 0.08 -0.55 8.40 8.23 1x0rJ1 ASP 28 HA 0.04 -0.01 0.07 -0.75 4.63 3.98 1x0rJ1 ASP 28 HB2 0.02 0.02 -0.04 -0.04 2.71 2.67 1x0rJ1 ASP 28 HB3 0.01 0.00 -0.09 -0.04 2.70 2.58 1x0rJ1 HIS 29 H 0.01 0.66 0.13 -0.55 8.41 8.67 1x0rJ1 HIS 29 HA -0.17 0.03 0.51 -0.75 4.63 4.24 1x0rJ1 HIS 29 HB2 -0.25 -0.08 0.17 -0.04 3.26 3.06 1x0rJ1 HIS 29 HB3 -0.59 0.01 -0.02 -0.04 3.20 2.56 1x0rJ1 HIS 29 HD2 -1.79 0.02 -0.29 -0.04 6.97 4.86 1x0rJ1 HIS 29 HE1 -0.11 0.01 -0.02 -0.04 7.75 7.59 1x0rJ1 TYR 30 H -0.08 0.37 -0.12 -0.55 8.29 7.92 1x0rJ1 TYR 30 HA -0.04 0.07 0.69 -0.75 4.56 4.52 1x0rJ1 TYR 30 HB2 -0.01 0.05 -0.01 -0.04 3.06 3.05 1x0rJ1 TYR 30 HB3 0.16 0.14 -0.23 -0.04 2.98 3.01 1x0rJ1 TYR 30 HD2 -0.46 0.03 -0.10 -0.04 7.15 6.59 1x0rJ1 TYR 30 HE2 -0.22 -0.02 -0.16 -0.04 6.85 6.41 1x0rJ1 VAL 31 H 0.13 0.37 -0.06 -0.55 8.24 8.14 1x0rJ1 VAL 31 HA 0.09 0.20 0.36 -0.75 4.13 4.03 1x0rJ1 VAL 31 HB 0.05 -0.09 -0.06 -0.04 2.12 1.99 1x0rJ1 VAL 31 HG13 0.03 0.07 -0.17 -0.04 0.97 0.85 1x0rJ1 VAL 31 HG23 0.10 0.01 -0.27 -0.04 0.95 0.75 1x0rJ1 SER 32 H -0.02 0.79 -0.13 -0.55 8.46 8.55 1x0rJ1 SER 32 HA -0.02 -0.04 0.35 -0.75 4.49 4.03 1x0rJ1 SER 32 HB2 -0.15 0.15 0.02 -0.04 3.95 3.92 1x0rJ1 SER 32 HB3 -0.10 -0.05 -0.12 -0.04 3.93 3.62 1x0rJ1 GLN 33 H -0.04 0.29 -0.46 -0.55 8.47 7.72 1x0rJ1 GLN 33 HA -0.01 0.12 0.81 -0.75 4.36 4.53 1x0rJ1 GLN 33 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 1x0rJ1 GLN 33 HB3 0.02 -0.05 0.14 -0.04 2.02 2.09 1x0rJ1 GLN 33 HG2 -0.11 -0.06 -0.03 -0.04 2.40 2.16 1x0rJ1 GLN 33 HG3 -0.20 0.13 0.06 -0.04 2.39 2.34 1x0rJ1 GLN 33 HE21 -0.32 -0.14 -0.04 -0.04 6.97 6.43 1x0rJ1 GLN 33 HE22 -0.72 0.78 0.18 -0.04 7.69 7.89 1x0rJ1 GLY 34 H 0.05 0.58 -0.25 -0.55 8.43 8.26 1x0rJ1 GLY 34 HA2 0.08 0.04 0.39 -0.51 4.01 4.00 1x0rJ1 GLY 34 HA3 0.08 0.01 0.56 -0.51 4.01 4.14 1x0rJ1 LYS 35 H 0.15 0.36 -0.17 -0.55 8.42 8.21 1x0rJ1 LYS 35 HA 0.26 0.26 0.94 -0.75 4.32 5.02 1x0rJ1 LYS 35 HB2 0.25 -0.07 0.06 -0.04 1.87 2.07 1x0rJ1 LYS 35 HB3 0.26 0.10 -0.03 -0.04 1.79 2.07 1x0rJ1 LYS 35 HG2 0.14 0.05 -0.08 -0.04 1.46 1.53 1x0rJ1 LYS 35 HG3 0.12 0.10 -0.22 -0.04 1.46 1.42 1x0rJ1 LYS 35 HD2 0.18 -0.05 -0.05 -0.04 1.69 1.73 1x0rJ1 LYS 35 HD3 0.17 -0.04 -0.19 -0.04 1.68 1.58 1x0rJ1 LYS 35 HE2 0.08 -0.01 -0.08 -0.04 2.99 2.94 1x0rJ1 LYS 35 HE3 0.07 0.04 -0.04 -0.04 2.99 3.02 1x0rJ1 TRP 36 H 0.53 0.58 0.34 -0.55 7.97 8.87 1x0rJ1 TRP 36 HA 0.06 0.08 0.60 -0.75 4.62 4.60 1x0rJ1 TRP 36 HB2 0.03 0.02 0.07 -0.04 3.23 3.31 1x0rJ1 TRP 36 HB3 -0.04 0.05 0.10 -0.04 3.23 3.31 1x0rJ1 TRP 36 HD1 0.04 0.11 0.00 -0.04 7.22 7.33 1x0rJ1 TRP 36 HE1 0.02 0.04 0.04 -0.04 10.20 10.26 1x0rJ1 TRP 36 HE3 -0.04 0.02 -0.18 -0.04 7.59 7.35 1x0rJ1 TRP 36 HZ2 -0.00 0.04 -0.03 -0.04 7.44 7.40 1x0rJ1 TRP 36 HZ3 -0.02 -0.01 -0.12 -0.04 7.13 6.93 1x0rJ1 TRP 36 HH2 -0.02 0.01 -0.18 -0.04 7.19 6.97 1x0rJ1 PHE 37 H -0.10 0.58 0.35 -0.55 8.34 8.62 1x0rJ1 PHE 37 HA -0.16 0.25 0.75 -0.75 4.62 4.71 1x0rJ1 PHE 37 HB2 -0.72 0.00 -0.15 -0.04 3.15 2.25 1x0rJ1 PHE 37 HB3 -0.79 0.04 -0.32 -0.04 3.06 1.95 1x0rJ1 PHE 37 HD2 -0.24 0.07 -0.34 -0.04 7.28 6.72 1x0rJ1 PHE 37 HE2 -0.45 -0.01 -0.07 -0.04 7.38 6.81 1x0rJ1 PHE 37 HZ -0.80 -0.04 -0.06 -0.04 7.32 6.38 1x0rJ1 VAL 38 H -0.09 0.57 0.29 -0.55 8.24 8.47 1x0rJ1 VAL 38 HA -0.06 0.32 0.97 -0.75 4.13 4.60 1x0rJ1 VAL 38 HB -0.30 -0.05 0.13 -0.04 2.12 1.86 1x0rJ1 VAL 38 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.66 1x0rJ1 VAL 38 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.76 1x0rJ1 LEU 39 H 0.03 0.57 0.29 -0.55 8.37 8.72 1x0rJ1 LEU 39 HA -0.03 0.29 0.85 -0.75 4.35 4.71 1x0rJ1 LEU 39 HB2 0.15 -0.05 -0.04 -0.04 1.64 1.66 1x0rJ1 LEU 39 HB3 0.12 -0.02 0.12 -0.04 1.64 1.82 1x0rJ1 LEU 39 HG 0.15 -0.04 -0.31 -0.04 1.64 1.40 1x0rJ1 LEU 39 HD13 -0.06 0.02 -0.18 -0.04 0.93 0.67 1x0rJ1 LEU 39 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.79 1x0rJ1 PHE 40 H -0.50 0.62 0.43 -0.55 8.34 8.33 1x0rJ1 PHE 40 HA 0.03 0.34 1.09 -0.75 4.62 5.33 1x0rJ1 PHE 40 HB2 -0.05 0.14 0.16 -0.04 3.15 3.35 1x0rJ1 PHE 40 HB3 -0.18 -0.05 -0.12 -0.04 3.06 2.67 1x0rJ1 PHE 40 HD2 -0.37 0.11 -0.20 -0.04 7.28 6.78 1x0rJ1 PHE 40 HE2 -1.08 -0.05 -0.20 -0.04 7.38 6.01 1x0rJ1 PHE 40 HZ -1.16 -0.03 -0.14 -0.04 7.32 5.96 1x0rJ1 SER 41 H 0.19 0.56 0.33 -0.55 8.46 8.99 1x0rJ1 SER 41 HA 0.01 0.20 1.13 -0.75 4.49 5.07 1x0rJ1 SER 41 HB2 0.07 -0.01 0.10 -0.04 3.95 4.07 1x0rJ1 SER 41 HB3 0.11 -0.04 -0.07 -0.04 3.93 3.89 1x0rJ1 HIS 42 H -0.02 0.55 0.39 -0.55 8.41 8.78 1x0rJ1 HIS 42 HA 0.19 0.28 0.75 -0.75 4.63 5.10 1x0rJ1 HIS 42 HB2 0.27 -0.07 0.01 -0.04 3.26 3.43 1x0rJ1 HIS 42 HB3 0.48 0.08 -0.15 -0.04 3.20 3.57 1x0rJ1 HIS 42 HD2 -0.16 0.03 -0.41 -0.04 6.97 6.39 1x0rJ1 HIS 42 HE1 0.02 -0.01 -0.23 -0.04 7.75 7.48 1x0rJ1 PRO 43 HA 0.01 -0.01 0.31 -0.51 4.44 4.24 1x0rJ1 PRO 43 HB2 -0.05 -0.06 -0.04 -0.04 2.28 2.10 1x0rJ1 PRO 43 HB3 0.08 0.29 0.01 -0.04 2.02 2.36 1x0rJ1 PRO 43 HG2 0.03 -0.12 0.08 -0.04 2.03 1.99 1x0rJ1 PRO 43 HG3 0.06 0.06 -0.01 -0.04 2.03 2.10 1x0rJ1 PRO 43 HD2 0.19 0.02 0.09 -0.04 3.68 3.94 1x0rJ1 PRO 43 HD3 0.12 0.31 -0.08 -0.04 3.65 3.96 1x0rJ1 ALA 44 H -0.03 0.15 -0.15 -0.55 8.40 7.83 1x0rJ1 ALA 44 HA -0.23 -0.04 0.62 -0.75 4.34 3.93 1x0rJ1 ALA 44 HB3 -0.35 0.06 -0.16 -0.04 1.41 0.92 1x0rJ1 ASP 45 H -0.31 0.06 0.08 -0.55 8.40 7.68 1x0rJ1 ASP 45 HA -2.58 0.06 0.36 -0.75 4.63 1.71 1x0rJ1 ASP 45 HB2 -0.30 -0.01 -0.05 -0.04 2.71 2.31 1x0rJ1 ASP 45 HB3 -1.12 0.04 -0.02 -0.04 2.70 1.56 1x0rJ1 PHE 46 H -3.12 0.11 0.14 -0.55 8.34 4.91 1x0rJ1 PHE 46 HA -0.52 0.03 0.30 -0.75 4.62 3.68 1x0rJ1 PHE 46 HB2 -0.34 0.13 0.10 -0.04 3.15 3.00 1x0rJ1 PHE 46 HB3 -0.32 0.02 0.19 -0.04 3.06 2.91 1x0rJ1 PHE 46 HD2 -0.38 0.03 -0.14 -0.04 7.28 6.74 1x0rJ1 PHE 46 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 1x0rJ1 PHE 46 HZ 0.18 -0.03 -0.35 -0.04 7.32 7.08 1x0rJ1 THR 47 H -0.41 0.17 -0.09 -0.55 8.28 7.40 1x0rJ1 THR 47 HA -0.08 0.21 0.63 -0.75 4.39 4.39 1x0rJ1 THR 47 HB -0.06 -0.03 0.12 -0.04 4.32 4.32 1x0rJ1 THR 47 HG23 -0.18 0.06 -0.24 -0.04 1.22 0.81 1x0rJ1 PRO 48 HA 0.10 0.09 0.83 -0.51 4.44 4.94 1x0rJ1 PRO 48 HB2 0.06 0.07 0.03 -0.04 2.28 2.40 1x0rJ1 PRO 48 HB3 0.03 0.08 0.07 -0.04 2.02 2.17 1x0rJ1 PRO 48 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 1x0rJ1 PRO 48 HG3 0.02 0.12 0.08 -0.04 2.03 2.20 1x0rJ1 PRO 48 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 1x0rJ1 PRO 48 HD3 -0.02 0.24 0.14 -0.04 3.65 3.97 1x0rJ1 VAL 49 H 0.08 0.20 -0.00 -0.55 8.24 7.97 1x0rJ1 VAL 49 HA 0.10 0.13 0.38 -0.75 4.13 3.98 1x0rJ1 VAL 49 HB 0.10 0.00 0.03 -0.04 2.12 2.21 1x0rJ1 VAL 49 HG13 0.11 0.02 -0.17 -0.04 0.97 0.89 1x0rJ1 VAL 49 HG23 0.06 0.03 -0.03 -0.04 0.95 0.98 1x0rJ1 CYS 50 H 0.16 0.04 -0.33 -0.55 8.50 7.82 1x0rJ1 CYS 50 HA 0.36 0.10 0.30 -0.75 4.58 4.58 1x0rJ1 CYS 50 HB2 0.21 0.12 -0.05 -0.04 2.97 3.22 1x0rJ1 CYS 50 HB3 0.36 -0.01 -0.11 -0.04 2.97 3.17 1x0rJ1 THR 51 H 0.33 0.42 -0.20 -0.55 8.28 8.29 1x0rJ1 THR 51 HA 0.18 0.01 0.57 -0.75 4.39 4.38 1x0rJ1 THR 51 HB 0.20 0.10 0.15 -0.04 4.32 4.73 1x0rJ1 THR 51 HG23 0.18 0.00 -0.09 -0.04 1.22 1.26 1x0rJ1 THR 52 H 0.17 0.49 -0.15 -0.55 8.28 8.25 1x0rJ1 THR 52 HA 0.12 0.02 0.37 -0.75 4.39 4.14 1x0rJ1 THR 52 HB 0.07 -0.02 0.07 -0.04 4.32 4.40 1x0rJ1 THR 52 HG23 0.10 0.09 0.08 -0.04 1.22 1.46 1x0rJ1 GLU 53 H 0.20 0.51 -0.18 -0.55 8.60 8.59 1x0rJ1 GLU 53 HA -0.01 0.03 0.50 -0.75 4.29 4.07 1x0rJ1 GLU 53 HB2 0.30 0.08 0.08 -0.04 2.09 2.51 1x0rJ1 GLU 53 HB3 0.10 -0.03 -0.02 -0.04 1.99 2.00 1x0rJ1 GLU 53 HG2 0.00 -0.04 0.06 -0.04 2.34 2.33 1x0rJ1 GLU 53 HG3 0.13 0.31 0.09 -0.04 2.34 2.83 1x0rJ1 PHE 54 H 0.50 0.71 -0.01 -0.55 8.34 8.98 1x0rJ1 PHE 54 HA 0.35 0.02 0.48 -0.75 4.62 4.73 1x0rJ1 PHE 54 HB2 -0.21 0.10 0.14 -0.04 3.15 3.15 1x0rJ1 PHE 54 HB3 -0.23 -0.02 -0.10 -0.04 3.06 2.67 1x0rJ1 PHE 54 HD2 -0.04 0.16 -0.02 -0.04 7.28 7.34 1x0rJ1 PHE 54 HE2 -0.07 0.00 -0.14 -0.04 7.38 7.12 1x0rJ1 PHE 54 HZ -0.08 -0.09 -0.10 -0.04 7.32 7.00 1x0rJ1 VAL 55 H 0.16 0.61 -0.23 -0.55 8.24 8.23 1x0rJ1 VAL 55 HA 0.07 0.04 0.44 -0.75 4.13 3.92 1x0rJ1 VAL 55 HB 0.09 0.11 0.18 -0.04 2.12 2.45 1x0rJ1 VAL 55 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 1x0rJ1 VAL 55 HG23 0.05 -0.00 -0.02 -0.04 0.95 0.93 1x0rJ1 SER 56 H 0.05 0.39 -0.27 -0.55 8.46 8.08 1x0rJ1 SER 56 HA -0.02 0.03 0.17 -0.75 4.49 3.91 1x0rJ1 SER 56 HB2 -0.06 0.02 0.10 -0.04 3.95 3.98 1x0rJ1 SER 56 HB3 -0.13 0.06 0.24 -0.04 3.93 4.05 1x0rJ1 PHE 57 H 0.04 0.67 -0.05 -0.55 8.34 8.44 1x0rJ1 PHE 57 HA -0.05 0.01 0.49 -0.75 4.62 4.32 1x0rJ1 PHE 57 HB2 -0.20 0.08 0.11 -0.04 3.15 3.10 1x0rJ1 PHE 57 HB3 -0.42 -0.03 -0.09 -0.04 3.06 2.48 1x0rJ1 PHE 57 HD2 -0.69 0.07 -0.11 -0.04 7.28 6.51 1x0rJ1 PHE 57 HE2 -0.80 -0.01 -0.09 -0.04 7.38 6.44 1x0rJ1 PHE 57 HZ -0.66 0.02 -0.09 -0.04 7.32 6.55 1x0rJ1 ALA 58 H 0.26 0.55 -0.25 -0.55 8.40 8.41 1x0rJ1 ALA 58 HA 0.31 -0.03 0.38 -0.75 4.34 4.25 1x0rJ1 ALA 58 HB3 0.07 0.06 0.08 -0.04 1.41 1.58 1x0rJ1 ARG 59 H 0.10 0.68 -0.06 -0.55 8.46 8.63 1x0rJ1 ARG 59 HA 0.08 0.03 0.52 -0.75 4.34 4.21 1x0rJ1 ARG 59 HB2 0.03 0.09 0.06 -0.04 1.90 2.04 1x0rJ1 ARG 59 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 1x0rJ1 ARG 59 HG2 0.05 -0.06 0.06 -0.04 1.67 1.68 1x0rJ1 ARG 59 HG3 0.04 0.05 -0.02 -0.04 1.67 1.69 1x0rJ1 ARG 59 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 1x0rJ1 ARG 59 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1x0rJ1 ARG 60 H 0.17 0.41 -0.58 -0.55 8.46 7.90 1x0rJ1 ARG 60 HA 0.05 0.08 0.71 -0.75 4.34 4.44 1x0rJ1 ARG 60 HB2 0.16 0.11 0.08 -0.04 1.90 2.20 1x0rJ1 ARG 60 HB3 -0.09 -0.12 0.08 -0.04 1.80 1.64 1x0rJ1 ARG 60 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.47 1x0rJ1 ARG 60 HG3 -0.01 0.03 -0.23 -0.04 1.67 1.42 1x0rJ1 ARG 60 HD2 -0.15 0.10 -0.14 -0.04 3.22 3.00 1x0rJ1 ARG 60 HD3 -0.17 -0.07 -0.18 -0.04 3.22 2.77 1x0rJ1 TYR 61 H 0.33 0.45 -0.35 -0.55 8.29 8.16 1x0rJ1 TYR 61 HA 0.29 0.03 0.28 -0.75 4.56 4.41 1x0rJ1 TYR 61 HB2 0.23 0.10 0.23 -0.04 3.06 3.58 1x0rJ1 TYR 61 HB3 0.15 -0.03 0.16 -0.04 2.98 3.21 1x0rJ1 TYR 61 HD2 0.12 0.00 -0.03 -0.04 7.15 7.20 1x0rJ1 TYR 61 HE2 0.12 -0.03 -0.01 -0.04 6.85 6.89 1x0rJ1 GLU 62 H 0.23 0.21 -0.12 -0.55 8.60 8.38 1x0rJ1 GLU 62 HA 0.00 0.05 0.51 -0.75 4.29 4.09 1x0rJ1 GLU 62 HB2 0.11 0.05 0.10 -0.04 2.09 2.30 1x0rJ1 GLU 62 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 1x0rJ1 GLU 62 HG2 0.04 0.02 -0.04 -0.04 2.34 2.31 1x0rJ1 GLU 62 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.18 1x0rJ1 ASP 63 H 0.02 0.16 -0.28 -0.55 8.40 7.76 1x0rJ1 ASP 63 HA -0.04 0.01 0.47 -0.75 4.63 4.32 1x0rJ1 ASP 63 HB2 -0.23 0.22 0.11 -0.04 2.71 2.77 1x0rJ1 ASP 63 HB3 -0.28 -0.03 -0.12 -0.04 2.70 2.23 1x0rJ1 PHE 64 H 0.04 0.45 -0.13 -0.55 8.34 8.16 1x0rJ1 PHE 64 HA -0.12 0.01 0.50 -0.75 4.62 4.27 1x0rJ1 PHE 64 HB2 -0.13 0.07 0.19 -0.04 3.15 3.24 1x0rJ1 PHE 64 HB3 -0.12 0.20 -0.06 -0.04 3.06 3.05 1x0rJ1 PHE 64 HD2 -0.04 0.08 -0.17 -0.04 7.28 7.11 1x0rJ1 PHE 64 HE2 -0.09 -0.02 -0.16 -0.04 7.38 7.07 1x0rJ1 PHE 64 HZ -0.11 -0.05 -0.12 -0.04 7.32 7.00 1x0rJ1 GLN 65 H -0.10 0.70 0.00 -0.55 8.47 8.52 1x0rJ1 GLN 65 HA -0.08 0.01 0.35 -0.75 4.36 3.89 1x0rJ1 GLN 65 HB2 -0.15 0.04 0.23 -0.04 2.15 2.23 1x0rJ1 GLN 65 HB3 -0.09 -0.05 0.02 -0.04 2.02 1.86 1x0rJ1 GLN 65 HG2 -0.36 0.01 0.03 -0.04 2.40 2.03 1x0rJ1 GLN 65 HG3 -1.02 0.09 0.01 -0.04 2.39 1.43 1x0rJ1 GLN 65 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.98 1x0rJ1 GLN 65 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 1x0rJ1 ARG 66 H -0.05 0.69 -0.04 -0.55 8.46 8.51 1x0rJ1 ARG 66 HA -0.02 -0.03 0.42 -0.75 4.34 3.95 1x0rJ1 ARG 66 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1x0rJ1 ARG 66 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.68 1x0rJ1 ARG 66 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 1x0rJ1 ARG 66 HG3 -0.01 0.12 0.07 -0.04 1.67 1.81 1x0rJ1 ARG 66 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1x0rJ1 ARG 66 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1x0rJ1 LEU 67 H -0.06 0.36 -0.55 -0.55 8.37 7.57 1x0rJ1 LEU 67 HA -0.08 0.08 0.68 -0.75 4.35 4.28 1x0rJ1 LEU 67 HB2 -0.11 0.12 0.04 -0.04 1.64 1.65 1x0rJ1 LEU 67 HB3 -0.21 -0.08 0.06 -0.04 1.64 1.37 1x0rJ1 LEU 67 HG -0.10 0.16 0.03 -0.04 1.64 1.69 1x0rJ1 LEU 67 HD13 -0.24 -0.04 -0.05 -0.04 0.93 0.56 1x0rJ1 LEU 67 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1x0rJ1 GLY 68 H -0.02 0.57 -0.32 -0.55 8.43 8.11 1x0rJ1 GLY 68 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 1x0rJ1 GLY 68 HA3 0.01 0.04 0.46 -0.51 4.01 4.02 1x0rJ1 VAL 69 H 0.03 0.40 -0.04 -0.55 8.24 8.08 1x0rJ1 VAL 69 HA 0.16 0.22 0.94 -0.75 4.13 4.70 1x0rJ1 VAL 69 HB 0.26 -0.06 -0.05 -0.04 2.12 2.24 1x0rJ1 VAL 69 HG13 0.17 -0.02 -0.35 -0.04 0.97 0.73 1x0rJ1 VAL 69 HG23 -0.14 0.01 -0.31 -0.04 0.95 0.46 1x0rJ1 ASP 70 H 0.08 0.73 0.27 -0.55 8.40 8.93 1x0rJ1 ASP 70 HA 0.01 0.23 0.99 -0.75 4.63 5.12 1x0rJ1 ASP 70 HB2 -0.05 0.09 0.04 -0.04 2.71 2.75 1x0rJ1 ASP 70 HB3 -0.03 0.02 -0.12 -0.04 2.70 2.53 1x0rJ1 LEU 71 H 0.03 0.18 0.18 -0.55 8.37 8.21 1x0rJ1 LEU 71 HA -0.33 0.22 0.95 -0.75 4.35 4.44 1x0rJ1 LEU 71 HB2 -0.63 -0.05 0.04 -0.04 1.64 0.95 1x0rJ1 LEU 71 HB3 -1.00 0.00 -0.02 -0.04 1.64 0.59 1x0rJ1 LEU 71 HG -0.44 0.02 -0.20 -0.04 1.64 0.98 1x0rJ1 LEU 71 HD13 -0.44 -0.01 -0.10 -0.04 0.93 0.34 1x0rJ1 LEU 71 HD23 -1.30 0.03 -0.15 -0.04 0.89 -0.58 1x0rJ1 ILE 72 H -0.20 0.65 0.35 -0.55 8.25 8.50 1x0rJ1 ILE 72 HA -0.02 0.26 0.61 -0.75 4.18 4.29 1x0rJ1 ILE 72 HB -0.05 0.03 -0.10 -0.04 1.89 1.73 1x0rJ1 ILE 72 HG12 -0.08 0.15 -0.16 -0.04 1.49 1.36 1x0rJ1 ILE 72 HG13 -0.05 -0.03 -0.15 -0.04 1.21 0.95 1x0rJ1 ILE 72 HG23 -0.13 -0.03 -0.12 -0.04 0.93 0.61 1x0rJ1 ILE 72 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.63 1x0rJ1 GLY 73 H -0.06 0.59 0.39 -0.55 8.43 8.81 1x0rJ1 GLY 73 HA2 -1.26 0.37 0.96 -0.51 4.01 3.57 1x0rJ1 GLY 73 HA3 -0.39 -0.08 0.37 -0.51 4.01 3.41 1x0rJ1 LEU 74 H -0.06 0.20 0.25 -0.55 8.37 8.22 1x0rJ1 LEU 74 HA 0.00 0.09 0.82 -0.75 4.35 4.51 1x0rJ1 LEU 74 HB2 -0.06 0.12 -0.51 -0.04 1.64 1.15 1x0rJ1 LEU 74 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1x0rJ1 LEU 74 HG 0.03 0.01 -0.14 -0.04 1.64 1.50 1x0rJ1 LEU 74 HD13 0.07 -0.01 -0.26 -0.04 0.93 0.70 1x0rJ1 LEU 74 HD23 0.03 -0.04 -0.25 -0.04 0.89 0.59 1x0rJ1 SER 75 H 0.10 0.66 0.27 -0.55 8.46 8.94 1x0rJ1 SER 75 HA -0.12 0.21 0.53 -0.75 4.49 4.36 1x0rJ1 SER 75 HB2 -0.43 0.18 0.09 -0.04 3.95 3.76 1x0rJ1 SER 75 HB3 -1.06 -0.00 -0.10 -0.04 3.93 2.72 1x0rJ1 VAL 76 H -0.02 0.28 0.21 -0.55 8.24 8.17 1x0rJ1 VAL 76 HA -0.00 0.10 0.35 -0.75 4.13 3.83 1x0rJ1 VAL 76 HB -0.03 -0.10 0.25 -0.04 2.12 2.19 1x0rJ1 VAL 76 HG13 -0.02 0.04 0.06 -0.04 0.97 1.01 1x0rJ1 VAL 76 HG23 0.01 0.07 0.15 -0.04 0.95 1.14 1x0rJ1 ASP 77 H 0.01 0.01 -0.25 -0.55 8.40 7.62 1x0rJ1 ASP 77 HA -0.03 0.11 0.56 -0.75 4.63 4.52 1x0rJ1 ASP 77 HB2 0.02 0.06 -0.11 -0.04 2.71 2.63 1x0rJ1 ASP 77 HB3 -0.07 -0.08 0.06 -0.04 2.70 2.57 1x0rJ1 SER 78 H -0.09 0.04 0.18 -0.55 8.46 8.04 1x0rJ1 SER 78 HA -0.16 0.29 0.29 -0.75 4.49 4.15 1x0rJ1 SER 78 HB2 0.03 0.04 0.18 -0.04 3.95 4.16 1x0rJ1 SER 78 HB3 0.03 0.13 0.13 -0.04 3.93 4.19 1x0rJ1 VAL 79 H -0.36 0.24 0.17 -0.55 8.24 7.74 1x0rJ1 VAL 79 HA -0.28 0.13 0.36 -0.75 4.13 3.58 1x0rJ1 VAL 79 HB -0.23 0.05 0.04 -0.04 2.12 1.94 1x0rJ1 VAL 79 HG13 -0.15 0.03 -0.13 -0.04 0.97 0.67 1x0rJ1 VAL 79 HG23 -1.01 0.01 -0.05 -0.04 0.95 -0.13 1x0rJ1 PHE 80 H -0.54 0.07 -0.19 -0.55 8.34 7.13 1x0rJ1 PHE 80 HA 0.05 0.16 0.50 -0.75 4.62 4.58 1x0rJ1 PHE 80 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1x0rJ1 PHE 80 HB3 0.04 0.07 0.06 -0.04 3.06 3.19 1x0rJ1 PHE 80 HD2 0.01 0.00 0.03 -0.04 7.28 7.28 1x0rJ1 PHE 80 HE2 0.00 0.05 0.01 -0.04 7.38 7.40 1x0rJ1 PHE 80 HZ 0.00 0.05 0.01 -0.04 7.32 7.34 1x0rJ1 SER 81 H 0.07 0.04 -0.15 -0.55 8.46 7.87 1x0rJ1 SER 81 HA 0.27 0.10 0.39 -0.75 4.49 4.49 1x0rJ1 SER 81 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 1x0rJ1 SER 81 HB3 0.12 -0.00 -0.12 -0.04 3.93 3.88 1x0rJ1 HIS 82 H -0.10 0.49 -0.28 -0.55 8.41 7.97 1x0rJ1 HIS 82 HA 0.17 -0.02 0.40 -0.75 4.63 4.43 1x0rJ1 HIS 82 HB2 0.01 0.11 0.10 -0.04 3.26 3.44 1x0rJ1 HIS 82 HB3 0.04 0.01 -0.13 -0.04 3.20 3.08 1x0rJ1 HIS 82 HD2 -0.01 0.01 -0.21 -0.04 6.97 6.72 1x0rJ1 HIS 82 HE1 0.02 -0.17 -0.15 -0.04 7.75 7.41 1x0rJ1 ILE 83 H 0.13 0.55 -0.10 -0.55 8.25 8.28 1x0rJ1 ILE 83 HA 0.09 0.08 0.55 -0.75 4.18 4.14 1x0rJ1 ILE 83 HB 0.12 0.05 0.19 -0.04 1.89 2.20 1x0rJ1 ILE 83 HG12 0.07 0.03 0.09 -0.04 1.49 1.64 1x0rJ1 ILE 83 HG13 0.05 0.10 0.17 -0.04 1.21 1.50 1x0rJ1 ILE 83 HG23 0.09 -0.00 -0.05 -0.04 0.93 0.93 1x0rJ1 ILE 83 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 1x0rJ1 LYS 84 H 0.23 0.55 -0.09 -0.55 8.42 8.56 1x0rJ1 LYS 84 HA 0.24 0.05 0.32 -0.75 4.32 4.18 1x0rJ1 LYS 84 HB2 0.42 0.01 0.17 -0.04 1.87 2.43 1x0rJ1 LYS 84 HB3 0.44 -0.02 0.00 -0.04 1.79 2.17 1x0rJ1 LYS 84 HG2 0.21 0.14 0.06 -0.04 1.46 1.83 1x0rJ1 LYS 84 HG3 0.17 -0.04 -0.00 -0.04 1.46 1.55 1x0rJ1 LYS 84 HD2 0.19 -0.02 -0.01 -0.04 1.69 1.81 1x0rJ1 LYS 84 HD3 0.14 0.00 -0.01 -0.04 1.68 1.78 1x0rJ1 LYS 84 HE2 0.12 -0.00 -0.00 -0.04 2.99 3.07 1x0rJ1 LYS 84 HE3 0.21 -0.01 0.02 -0.04 2.99 3.17 1x0rJ1 TRP 85 H 0.32 0.66 -0.15 -0.55 7.97 8.26 1x0rJ1 TRP 85 HA -0.55 0.00 0.41 -0.75 4.62 3.73 1x0rJ1 TRP 85 HB2 -0.79 0.03 0.14 -0.04 3.23 2.57 1x0rJ1 TRP 85 HB3 -0.33 0.19 0.16 -0.04 3.23 3.20 1x0rJ1 TRP 85 HD1 -1.18 0.08 0.10 -0.04 7.22 6.19 1x0rJ1 TRP 85 HE1 -0.45 0.10 0.04 -0.04 10.20 9.85 1x0rJ1 TRP 85 HE3 -0.42 0.08 -0.03 -0.04 7.59 7.18 1x0rJ1 TRP 85 HZ2 -0.25 0.00 -0.19 -0.04 7.44 6.96 1x0rJ1 TRP 85 HZ3 -1.41 0.03 -0.13 -0.04 7.13 5.57 1x0rJ1 TRP 85 HH2 -1.05 0.04 -0.25 -0.04 7.19 5.90 1x0rJ1 LYS 86 H 0.06 0.61 -0.13 -0.55 8.42 8.41 1x0rJ1 LYS 86 HA -0.34 -0.01 0.50 -0.75 4.32 3.72 1x0rJ1 LYS 86 HB2 -0.02 0.11 0.22 -0.04 1.87 2.13 1x0rJ1 LYS 86 HB3 -0.11 -0.03 0.07 -0.04 1.79 1.68 1x0rJ1 LYS 86 HG2 -0.35 -0.07 0.06 -0.04 1.46 1.06 1x0rJ1 LYS 86 HG3 -0.16 0.15 0.10 -0.04 1.46 1.51 1x0rJ1 LYS 86 HD2 -0.03 -0.07 -0.06 -0.04 1.69 1.49 1x0rJ1 LYS 86 HD3 -0.09 0.06 0.02 -0.04 1.68 1.63 1x0rJ1 LYS 86 HE2 -0.32 0.04 -0.04 -0.04 2.99 2.63 1x0rJ1 LYS 86 HE3 -0.24 -0.13 -0.06 -0.04 2.99 2.52 1x0rJ1 GLU 87 H 0.11 0.64 -0.11 -0.55 8.60 8.69 1x0rJ1 GLU 87 HA 0.04 0.03 0.56 -0.75 4.29 4.17 1x0rJ1 GLU 87 HB2 0.20 0.16 0.19 -0.04 2.09 2.59 1x0rJ1 GLU 87 HB3 0.12 -0.06 -0.03 -0.04 1.99 1.98 1x0rJ1 GLU 87 HG2 0.06 -0.03 0.04 -0.04 2.34 2.36 1x0rJ1 GLU 87 HG3 0.09 0.18 0.05 -0.04 2.34 2.62 1x0rJ1 TRP 88 H 0.42 0.61 -0.06 -0.55 7.97 8.39 1x0rJ1 TRP 88 HA 0.29 0.01 0.48 -0.75 4.62 4.66 1x0rJ1 TRP 88 HB2 0.39 0.02 0.15 -0.04 3.23 3.76 1x0rJ1 TRP 88 HB3 0.18 0.10 0.19 -0.04 3.23 3.66 1x0rJ1 TRP 88 HD1 0.15 -0.01 0.02 -0.04 7.22 7.34 1x0rJ1 TRP 88 HE1 -0.34 0.01 -0.01 -0.04 10.20 9.81 1x0rJ1 TRP 88 HE3 0.01 0.08 -0.42 -0.04 7.59 7.22 1x0rJ1 TRP 88 HZ2 -0.10 0.02 -0.04 -0.04 7.44 7.28 1x0rJ1 TRP 88 HZ3 0.07 -0.01 -0.09 -0.04 7.13 7.06 1x0rJ1 TRP 88 HH2 0.08 0.01 -0.07 -0.04 7.19 7.17 1x0rJ1 ILE 89 H 0.19 0.57 -0.18 -0.55 8.25 8.27 1x0rJ1 ILE 89 HA 0.29 -0.02 0.39 -0.75 4.18 4.09 1x0rJ1 ILE 89 HB -0.19 0.11 0.23 -0.04 1.89 2.00 1x0rJ1 ILE 89 HG12 0.13 -0.06 0.02 -0.04 1.49 1.53 1x0rJ1 ILE 89 HG13 -0.22 0.12 0.08 -0.04 1.21 1.16 1x0rJ1 ILE 89 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.79 1x0rJ1 ILE 89 HD13 -1.17 -0.03 -0.04 -0.04 0.88 -0.41 1x0rJ1 GLU 90 H -0.03 0.49 -0.06 -0.55 8.60 8.45 1x0rJ1 GLU 90 HA -0.07 0.03 0.17 -0.75 4.29 3.66 1x0rJ1 GLU 90 HB2 -0.05 0.08 0.14 -0.04 2.09 2.22 1x0rJ1 GLU 90 HB3 -0.05 0.04 0.05 -0.04 1.99 1.98 1x0rJ1 GLU 90 HG2 -0.06 0.01 -0.20 -0.04 2.34 2.04 1x0rJ1 GLU 90 HG3 -0.06 -0.05 -0.30 -0.04 2.34 1.90 1x0rJ1 ARG 91 H -0.11 0.60 -0.11 -0.55 8.46 8.29 1x0rJ1 ARG 91 HA -0.22 0.03 0.52 -0.75 4.34 3.92 1x0rJ1 ARG 91 HB2 -0.14 -0.04 0.10 -0.04 1.90 1.79 1x0rJ1 ARG 91 HB3 -0.26 0.04 0.18 -0.04 1.80 1.72 1x0rJ1 ARG 91 HG2 -0.87 -0.01 -0.10 -0.04 1.67 0.65 1x0rJ1 ARG 91 HG3 -0.41 0.02 0.03 -0.04 1.67 1.26 1x0rJ1 ARG 91 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.06 1x0rJ1 ARG 91 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.06 1x0rJ1 HIS 92 H -0.48 0.69 -0.02 -0.55 8.41 8.05 1x0rJ1 HIS 92 HA -0.35 0.27 0.79 -0.75 4.63 4.58 1x0rJ1 HIS 92 HB2 -1.88 -0.00 0.06 -0.04 3.26 1.40 1x0rJ1 HIS 92 HB3 -0.72 -0.04 0.05 -0.04 3.20 2.44 1x0rJ1 HIS 92 HD2 -0.26 0.03 0.00 -0.04 6.97 6.69 1x0rJ1 HIS 92 HE1 -0.19 -0.06 -0.01 -0.04 7.75 7.45 1x0rJ1 ILE 93 H -0.18 0.68 0.13 -0.55 8.25 8.33 1x0rJ1 ILE 93 HA -0.04 0.17 0.83 -0.75 4.18 4.39 1x0rJ1 ILE 93 HB 0.00 0.15 0.17 -0.04 1.89 2.17 1x0rJ1 ILE 93 HG12 0.12 -0.01 -0.10 -0.04 1.49 1.46 1x0rJ1 ILE 93 HG13 -0.02 -0.04 -0.34 -0.04 1.21 0.77 1x0rJ1 ILE 93 HG23 0.05 -0.04 -0.03 -0.04 0.93 0.88 1x0rJ1 ILE 93 HD13 0.35 -0.03 -0.05 -0.04 0.88 1.11 1x0rJ1 GLY 94 H -0.12 0.23 -0.08 -0.55 8.43 7.91 1x0rJ1 GLY 94 HA2 -0.08 0.17 0.32 -0.51 4.01 3.90 1x0rJ1 GLY 94 HA3 -0.06 0.09 0.56 -0.51 4.01 4.09 1x0rJ1 VAL 95 H -0.05 0.19 -0.20 -0.55 8.24 7.63 1x0rJ1 VAL 95 HA -0.02 0.19 0.95 -0.75 4.13 4.49 1x0rJ1 VAL 95 HB -0.01 -0.08 -0.07 -0.04 2.12 1.92 1x0rJ1 VAL 95 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.71 1x0rJ1 VAL 95 HG23 0.00 0.03 -0.25 -0.04 0.95 0.70 1x0rJ1 ARG 96 H -0.04 0.18 0.08 -0.55 8.46 8.14 1x0rJ1 ARG 96 HA -0.08 0.14 0.77 -0.75 4.34 4.41 1x0rJ1 ARG 96 HB2 -0.05 0.02 -0.00 -0.04 1.90 1.82 1x0rJ1 ARG 96 HB3 -0.05 0.00 0.01 -0.04 1.80 1.72 1x0rJ1 ARG 96 HG2 -0.09 0.08 -0.25 -0.04 1.67 1.38 1x0rJ1 ARG 96 HG3 -0.06 -0.01 -0.00 -0.04 1.67 1.55 1x0rJ1 ARG 96 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1x0rJ1 ARG 96 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1x0rJ1 ILE 97 H -0.17 0.18 0.12 -0.55 8.25 7.82 1x0rJ1 ILE 97 HA -0.29 0.13 0.51 -0.75 4.18 3.78 1x0rJ1 ILE 97 HB -0.33 -0.03 0.17 -0.04 1.89 1.66 1x0rJ1 ILE 97 HG12 -0.30 0.01 0.01 -0.04 1.49 1.18 1x0rJ1 ILE 97 HG13 -0.37 -0.06 -0.06 -0.04 1.21 0.68 1x0rJ1 ILE 97 HG23 -0.83 -0.01 -0.11 -0.04 0.93 -0.06 1x0rJ1 ILE 97 HD13 -0.09 0.03 -0.34 -0.04 0.88 0.44 1x0rJ1 PRO 98 HA -0.13 0.16 0.53 -0.51 4.44 4.49 1x0rJ1 PRO 98 HB2 -0.34 0.01 0.07 -0.04 2.28 1.98 1x0rJ1 PRO 98 HB3 -0.19 0.01 -0.02 -0.04 2.02 1.77 1x0rJ1 PRO 98 HG2 -1.47 0.00 -0.01 -0.04 2.03 0.52 1x0rJ1 PRO 98 HG3 -0.57 0.04 0.07 -0.04 2.03 1.53 1x0rJ1 PRO 98 HD2 -0.20 0.01 0.20 -0.04 3.68 3.65 1x0rJ1 PRO 98 HD3 -0.17 0.40 0.32 -0.04 3.65 4.16 1x0rJ1 PHE 99 H -0.95 0.07 -0.21 -0.55 8.34 6.69 1x0rJ1 PHE 99 HA 0.03 0.20 0.72 -0.75 4.62 4.82 1x0rJ1 PHE 99 HB2 -0.00 0.34 0.04 -0.04 3.15 3.48 1x0rJ1 PHE 99 HB3 0.03 -0.04 -0.06 -0.04 3.06 2.94 1x0rJ1 PHE 99 HD2 -0.17 0.13 -0.22 -0.04 7.28 6.98 1x0rJ1 PHE 99 HE2 -0.02 -0.03 -0.17 -0.04 7.38 7.12 1x0rJ1 PHE 99 HZ -0.29 -0.02 -0.04 -0.04 7.32 6.93 1x0rJ1 PRO 100 HA -0.67 0.01 0.37 -0.51 4.44 3.64 1x0rJ1 PRO 100 HB2 -0.15 -0.03 -0.14 -0.04 2.28 1.92 1x0rJ1 PRO 100 HB3 -0.42 0.03 0.02 -0.04 2.02 1.61 1x0rJ1 PRO 100 HG2 0.02 -0.02 0.17 -0.04 2.03 2.16 1x0rJ1 PRO 100 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 1x0rJ1 PRO 100 HD2 0.20 0.24 0.32 -0.04 3.68 4.40 1x0rJ1 PRO 100 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 1x0rJ1 ILE 101 H -0.13 0.11 0.17 -0.55 8.25 7.86 1x0rJ1 ILE 101 HA -0.04 0.09 0.87 -0.75 4.18 4.34 1x0rJ1 ILE 101 HB -0.52 -0.09 -0.02 -0.04 1.89 1.22 1x0rJ1 ILE 101 HG12 0.21 0.06 -0.23 -0.04 1.49 1.49 1x0rJ1 ILE 101 HG13 -0.12 0.04 -0.25 -0.04 1.21 0.84 1x0rJ1 ILE 101 HG23 -0.21 0.04 -0.24 -0.04 0.93 0.48 1x0rJ1 ILE 101 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 1x0rJ1 ILE 102 H -0.03 0.85 0.12 -0.55 8.25 8.63 1x0rJ1 ILE 102 HA 0.04 0.15 0.68 -0.75 4.18 4.29 1x0rJ1 ILE 102 HB 0.02 -0.08 0.22 -0.04 1.89 2.00 1x0rJ1 ILE 102 HG12 -0.01 -0.04 -0.14 -0.04 1.49 1.26 1x0rJ1 ILE 102 HG13 -0.03 -0.02 -0.03 -0.04 1.21 1.09 1x0rJ1 ILE 102 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 1x0rJ1 ILE 102 HD13 0.00 0.01 -0.11 -0.04 0.88 0.75 1x0rJ1 ALA 103 H 0.06 0.70 0.37 -0.55 8.40 8.98 1x0rJ1 ALA 103 HA 0.14 0.29 0.91 -0.75 4.34 4.92 1x0rJ1 ALA 103 HB3 -0.12 -0.04 0.10 -0.04 1.41 1.31 1x0rJ1 ASP 104 H 0.03 0.59 0.09 -0.55 8.40 8.56 1x0rJ1 ASP 104 HA 0.00 0.30 0.88 -0.75 4.63 5.06 1x0rJ1 ASP 104 HB2 0.00 -0.13 0.10 -0.04 2.71 2.64 1x0rJ1 ASP 104 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 1x0rJ1 PRO 105 HA -0.02 0.27 0.64 -0.51 4.44 4.83 1x0rJ1 PRO 105 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1x0rJ1 PRO 105 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 1x0rJ1 PRO 105 HG2 -0.01 0.02 0.04 -0.04 2.03 2.05 1x0rJ1 PRO 105 HG3 -0.03 -0.09 -0.09 -0.04 2.03 1.79 1x0rJ1 PRO 105 HD2 -0.02 0.16 -0.08 -0.04 3.68 3.70 1x0rJ1 PRO 105 HD3 -0.04 0.11 -0.33 -0.04 3.65 3.35 1x0rJ1 GLN 106 H -0.03 0.18 0.21 -0.55 8.47 8.29 1x0rJ1 GLN 106 HA -0.02 0.02 0.39 -0.75 4.36 4.00 1x0rJ1 GLN 106 HB2 -0.01 1.77 0.90 -0.04 2.15 4.78 1x0rJ1 GLN 106 HB3 -0.01 -0.20 0.02 -0.04 2.02 1.79 1x0rJ1 GLN 106 HG2 -0.00 -0.01 -0.06 -0.04 2.40 2.29 1x0rJ1 GLN 106 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.34 1x0rJ1 GLN 106 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1x0rJ1 GLN 106 HE22 -0.00 -0.02 -0.11 -0.04 7.69 7.52 1x0rJ1 GLY 107 H -0.01 0.64 -0.61 -0.55 8.43 7.91 1x0rJ1 GLY 107 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.74 1x0rJ1 GLY 107 HA3 -0.01 0.12 -0.02 -0.51 4.01 3.60 1x0rJ1 THR 108 H -0.00 0.14 -0.30 -0.55 8.28 7.56 1x0rJ1 THR 108 HA -0.01 0.12 0.28 -0.75 4.39 4.03 1x0rJ1 THR 108 HB -0.00 -0.08 0.10 -0.04 4.32 4.30 1x0rJ1 THR 108 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1x0rJ1 VAL 109 H 0.00 0.07 -0.05 -0.55 8.24 7.72 1x0rJ1 VAL 109 HA -0.01 0.15 0.44 -0.75 4.13 3.95 1x0rJ1 VAL 109 HB 0.02 -0.10 -0.03 -0.04 2.12 1.97 1x0rJ1 VAL 109 HG13 0.03 0.02 -0.21 -0.04 0.97 0.77 1x0rJ1 VAL 109 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1x0rJ1 ALA 110 H 0.02 0.01 -0.33 -0.55 8.40 7.56 1x0rJ1 ALA 110 HA 0.07 0.05 0.29 -0.75 4.34 4.00 1x0rJ1 ALA 110 HB3 0.04 0.03 -0.06 -0.04 1.41 1.37 1x0rJ1 ARG 111 H 0.01 0.63 -0.18 -0.55 8.46 8.37 1x0rJ1 ARG 111 HA 0.03 -0.04 0.51 -0.75 4.34 4.08 1x0rJ1 ARG 111 HB2 -0.00 0.09 0.16 -0.04 1.90 2.10 1x0rJ1 ARG 111 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 1x0rJ1 ARG 111 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 1x0rJ1 ARG 111 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1x0rJ1 ARG 111 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1x0rJ1 ARG 111 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1x0rJ1 ARG 112 H -0.01 0.40 -0.10 -0.55 8.46 8.20 1x0rJ1 ARG 112 HA -0.03 0.03 0.41 -0.75 4.34 4.00 1x0rJ1 ARG 112 HB2 -0.04 0.03 0.17 -0.04 1.90 2.02 1x0rJ1 ARG 112 HB3 -0.06 0.07 0.14 -0.04 1.80 1.91 1x0rJ1 ARG 112 HG2 -0.12 0.00 -0.03 -0.04 1.67 1.48 1x0rJ1 ARG 112 HG3 -0.11 0.00 0.06 -0.04 1.67 1.58 1x0rJ1 ARG 112 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.13 1x0rJ1 ARG 112 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 1x0rJ1 LEU 113 H 0.02 0.35 -0.36 -0.55 8.37 7.83 1x0rJ1 LEU 113 HA -0.02 0.18 0.86 -0.75 4.35 4.61 1x0rJ1 LEU 113 HB2 0.13 -0.07 -0.09 -0.04 1.64 1.57 1x0rJ1 LEU 113 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.60 1x0rJ1 LEU 113 HG -0.12 0.09 -0.11 -0.04 1.64 1.47 1x0rJ1 LEU 113 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.62 1x0rJ1 LEU 113 HD23 -0.72 0.03 -0.12 -0.04 0.89 0.04 1x0rJ1 GLY 114 H 0.08 0.37 -0.30 -0.55 8.43 8.03 1x0rJ1 GLY 114 HA2 0.07 -0.04 0.31 -0.51 4.01 3.84 1x0rJ1 GLY 114 HA3 0.14 0.04 0.12 -0.51 4.01 3.79 1x0rJ1 LEU 115 H 0.17 0.57 -0.02 -0.55 8.37 8.55 1x0rJ1 LEU 115 HA 0.36 0.19 0.57 -0.75 4.35 4.72 1x0rJ1 LEU 115 HB2 0.16 -0.04 0.00 -0.04 1.64 1.72 1x0rJ1 LEU 115 HB3 0.17 -0.13 0.04 -0.04 1.64 1.69 1x0rJ1 LEU 115 HG 0.38 0.20 -0.41 -0.04 1.64 1.77 1x0rJ1 LEU 115 HD13 0.22 -0.02 -0.17 -0.04 0.93 0.92 1x0rJ1 LEU 115 HD23 0.39 0.01 -0.12 -0.04 0.89 1.14 1x0rJ1 LEU 116 H 0.13 0.16 -0.23 -0.55 8.37 7.88 1x0rJ1 LEU 116 HA 0.12 0.12 0.69 -0.75 4.35 4.53 1x0rJ1 LEU 116 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 1x0rJ1 LEU 116 HB3 0.04 0.13 -0.05 -0.04 1.64 1.71 1x0rJ1 LEU 116 HG 0.06 -0.18 -0.32 -0.04 1.64 1.16 1x0rJ1 LEU 116 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 1x0rJ1 LEU 116 HD23 0.02 0.04 -0.44 -0.04 0.89 0.47 1x0rJ1 HIS 117 H 0.23 0.11 0.08 -0.55 8.41 8.29 1x0rJ1 HIS 117 HA -0.02 0.26 0.69 -0.75 4.63 4.81 1x0rJ1 HIS 117 HB2 0.03 -0.04 0.05 -0.04 3.26 3.26 1x0rJ1 HIS 117 HB3 -0.01 -0.16 0.13 -0.04 3.20 3.11 1x0rJ1 HIS 117 HD2 0.01 -0.21 -0.91 -0.04 6.97 5.81 1x0rJ1 HIS 117 HE1 -0.61 0.01 -0.06 -0.04 7.75 7.04 1x0rJ1 ALA 118 H 0.05 0.16 0.09 -0.55 8.40 8.15 1x0rJ1 ALA 118 HA 0.02 0.14 0.32 -0.75 4.34 4.07 1x0rJ1 ALA 118 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1x0rJ1 GLU 119 H 0.10 0.03 -0.26 -0.55 8.60 7.92 1x0rJ1 GLU 119 HA 0.04 0.07 0.47 -0.75 4.29 4.12 1x0rJ1 GLU 119 HB2 0.08 -0.06 0.03 -0.04 2.09 2.10 1x0rJ1 GLU 119 HB3 0.06 0.04 -0.13 -0.04 1.99 1.92 1x0rJ1 GLU 119 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 1x0rJ1 GLU 119 HG3 0.06 -0.01 0.02 -0.04 2.34 2.36 1x0rJ1 SER 120 H 0.07 0.30 -0.34 -0.55 8.46 7.95 1x0rJ1 SER 120 HA 0.04 0.12 0.47 -0.75 4.49 4.37 1x0rJ1 SER 120 HB2 0.08 0.11 -0.08 -0.04 3.95 4.02 1x0rJ1 SER 120 HB3 0.09 0.23 0.04 -0.04 3.93 4.25 1x0rJ1 ALA 121 H 0.01 0.14 0.10 -0.55 8.40 8.11 1x0rJ1 ALA 121 HA 0.00 0.23 0.35 -0.75 4.34 4.17 1x0rJ1 ALA 121 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1x0rJ1 THR 122 H -0.04 -0.07 -0.24 -0.55 8.28 7.38 1x0rJ1 THR 122 HA -0.15 0.26 0.97 -0.75 4.39 4.71 1x0rJ1 THR 122 HB -0.12 0.03 -0.14 -0.04 4.32 4.04 1x0rJ1 THR 122 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.15 1x0rJ1 HIS 123 H -0.02 0.10 0.00 -0.55 8.41 7.95 1x0rJ1 HIS 123 HA -0.02 0.05 0.80 -0.75 4.63 4.71 1x0rJ1 HIS 123 HB2 0.00 -0.05 0.05 -0.04 3.26 3.23 1x0rJ1 HIS 123 HB3 -0.02 0.06 0.11 -0.04 3.20 3.31 1x0rJ1 HIS 123 HD2 -0.06 0.15 0.19 -0.04 6.97 7.21 1x0rJ1 HIS 123 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.62 1x0rJ1 THR 124 H 0.07 0.04 0.13 -0.55 8.28 7.97 1x0rJ1 THR 124 HA 0.09 0.17 0.42 -0.75 4.39 4.32 1x0rJ1 THR 124 HB 0.11 0.12 0.03 -0.04 4.32 4.53 1x0rJ1 THR 124 HG23 0.06 -0.05 -0.08 -0.04 1.22 1.10 1x0rJ1 VAL 125 H 0.07 0.51 0.28 -0.55 8.24 8.55 1x0rJ1 VAL 125 HA 0.06 0.02 0.55 -0.75 4.13 4.01 1x0rJ1 VAL 125 HB -0.04 0.20 0.17 -0.04 2.12 2.41 1x0rJ1 VAL 125 HG13 -0.16 -0.04 0.04 -0.04 0.97 0.78 1x0rJ1 VAL 125 HG23 -0.19 0.04 -0.09 -0.04 0.95 0.67 1x0rJ1 ARG 126 H 0.11 0.66 0.21 -0.55 8.46 8.89 1x0rJ1 ARG 126 HA 0.18 0.30 0.71 -0.75 4.34 4.78 1x0rJ1 ARG 126 HB2 0.21 -0.01 0.14 -0.04 1.90 2.20 1x0rJ1 ARG 126 HB3 0.13 -0.05 0.11 -0.04 1.80 1.95 1x0rJ1 ARG 126 HG2 0.20 -0.01 0.00 -0.04 1.67 1.83 1x0rJ1 ARG 126 HG3 0.15 -0.09 -0.10 -0.04 1.67 1.59 1x0rJ1 ARG 126 HD2 0.18 0.31 -0.03 -0.04 3.22 3.63 1x0rJ1 ARG 126 HD3 0.14 -0.18 -0.05 -0.04 3.22 3.09 1x0rJ1 GLY 127 H 0.14 0.16 0.06 -0.55 8.43 8.23 1x0rJ1 GLY 127 HA2 -0.16 0.31 0.82 -0.51 4.01 4.48 1x0rJ1 GLY 127 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1x0rJ1 VAL 128 H -0.38 0.80 0.41 -0.55 8.24 8.52 1x0rJ1 VAL 128 HA 0.09 0.20 0.94 -0.75 4.13 4.61 1x0rJ1 VAL 128 HB -0.09 0.06 0.11 -0.04 2.12 2.16 1x0rJ1 VAL 128 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.73 1x0rJ1 VAL 128 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.69 1x0rJ1 PHE 129 H 0.23 0.78 0.32 -0.55 8.34 9.11 1x0rJ1 PHE 129 HA -0.03 0.37 1.20 -0.75 4.62 5.41 1x0rJ1 PHE 129 HB2 0.02 -0.09 0.16 -0.04 3.15 3.20 1x0rJ1 PHE 129 HB3 0.00 -0.04 -0.10 -0.04 3.06 2.89 1x0rJ1 PHE 129 HD2 0.11 -0.04 -0.14 -0.04 7.28 7.17 1x0rJ1 PHE 129 HE2 0.11 -0.02 -0.12 -0.04 7.38 7.31 1x0rJ1 PHE 129 HZ 0.18 0.26 0.03 -0.04 7.32 7.74 1x0rJ1 ILE 130 H 0.01 0.62 0.21 -0.55 8.25 8.54 1x0rJ1 ILE 130 HA -0.02 0.21 0.89 -0.75 4.18 4.51 1x0rJ1 ILE 130 HB 0.06 -0.08 0.13 -0.04 1.89 1.95 1x0rJ1 ILE 130 HG12 0.09 0.03 -0.07 -0.04 1.49 1.49 1x0rJ1 ILE 130 HG13 0.03 -0.04 -0.38 -0.04 1.21 0.77 1x0rJ1 ILE 130 HG23 0.27 0.01 -0.14 -0.04 0.93 1.02 1x0rJ1 ILE 130 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1x0rJ1 VAL 131 H -0.35 0.74 0.36 -0.55 8.24 8.44 1x0rJ1 VAL 131 HA -0.30 0.24 0.98 -0.75 4.13 4.29 1x0rJ1 VAL 131 HB -1.86 -0.00 0.12 -0.04 2.12 0.34 1x0rJ1 VAL 131 HG13 -0.30 0.03 -0.33 -0.04 0.97 0.32 1x0rJ1 VAL 131 HG23 -0.61 -0.01 -0.27 -0.04 0.95 0.02 1x0rJ1 ASP 132 H -0.50 0.63 0.23 -0.55 8.40 8.21 1x0rJ1 ASP 132 HA -2.11 0.19 0.55 -0.75 4.63 2.51 1x0rJ1 ASP 132 HB2 -1.84 0.03 0.13 -0.04 2.71 0.99 1x0rJ1 ASP 132 HB3 -1.25 0.10 0.05 -0.04 2.70 1.56 1x0rJ1 ALA 133 H -1.04 0.20 0.09 -0.55 8.40 7.11 1x0rJ1 ALA 133 HA -0.05 0.39 0.06 -0.75 4.34 3.97 1x0rJ1 ALA 133 HB3 0.10 0.03 -0.11 -0.04 1.41 1.39 1x0rJ1 ARG 134 H -0.28 -0.03 -0.41 -0.55 8.46 7.19 1x0rJ1 ARG 134 HA -0.04 0.26 0.86 -0.75 4.34 4.67 1x0rJ1 ARG 134 HB2 -0.10 -0.06 -0.04 -0.04 1.90 1.66 1x0rJ1 ARG 134 HB3 -0.04 0.02 0.10 -0.04 1.80 1.84 1x0rJ1 ARG 134 HG2 -0.03 0.08 -0.04 -0.04 1.67 1.63 1x0rJ1 ARG 134 HG3 -0.08 -0.07 -0.10 -0.04 1.67 1.38 1x0rJ1 ARG 134 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.18 1x0rJ1 ARG 134 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1x0rJ1 GLY 135 H -0.14 0.75 -0.33 -0.55 8.43 8.17 1x0rJ1 GLY 135 HA2 0.06 0.04 0.25 -0.51 4.01 3.85 1x0rJ1 GLY 135 HA3 0.06 0.08 0.43 -0.51 4.01 4.07 1x0rJ1 VAL 136 H -0.18 -0.05 -0.25 -0.55 8.24 7.21 1x0rJ1 VAL 136 HA -0.02 0.27 0.70 -0.75 4.13 4.33 1x0rJ1 VAL 136 HB -0.14 -0.12 -0.03 -0.04 2.12 1.79 1x0rJ1 VAL 136 HG13 -0.05 0.05 -0.25 -0.04 0.97 0.68 1x0rJ1 VAL 136 HG23 -0.04 0.03 -0.26 -0.04 0.95 0.64 1x0rJ1 ILE 137 H 0.03 0.72 0.24 -0.55 8.25 8.69 1x0rJ1 ILE 137 HA 0.00 0.12 0.57 -0.75 4.18 4.11 1x0rJ1 ILE 137 HB 0.10 0.11 0.11 -0.04 1.89 2.17 1x0rJ1 ILE 137 HG12 0.41 -0.02 -0.08 -0.04 1.49 1.76 1x0rJ1 ILE 137 HG13 0.22 -0.02 -0.04 -0.04 1.21 1.33 1x0rJ1 ILE 137 HG23 0.18 -0.01 -0.24 -0.04 0.93 0.81 1x0rJ1 ILE 137 HD13 0.16 0.02 -0.16 -0.04 0.88 0.86 1x0rJ1 ARG 138 H -0.01 0.69 0.50 -0.55 8.46 9.08 1x0rJ1 ARG 138 HA -0.01 0.13 0.71 -0.75 4.34 4.42 1x0rJ1 ARG 138 HB2 0.00 0.10 -0.01 -0.04 1.90 1.95 1x0rJ1 ARG 138 HB3 0.07 -0.02 -0.09 -0.04 1.80 1.72 1x0rJ1 ARG 138 HG2 -0.24 0.20 -0.20 -0.04 1.67 1.39 1x0rJ1 ARG 138 HG3 -0.35 -0.06 -0.09 -0.04 1.67 1.14 1x0rJ1 ARG 138 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 1x0rJ1 ARG 138 HD3 -0.07 0.02 -0.20 -0.04 3.22 2.93 1x0rJ1 THR 139 H 0.02 0.28 0.24 -0.55 8.28 8.26 1x0rJ1 THR 139 HA 0.00 0.18 0.25 -0.75 4.39 4.07 1x0rJ1 THR 139 HB 0.03 -0.08 0.02 -0.04 4.32 4.25 1x0rJ1 THR 139 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 1x0rJ1 LEU 141 HA -0.02 -0.08 0.28 -0.75 4.35 3.78 1x0rJ1 LEU 141 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 1x0rJ1 LEU 141 HB3 0.20 -0.02 -0.05 -0.04 1.64 1.73 1x0rJ1 LEU 141 HG -0.04 0.01 -0.18 -0.04 1.64 1.39 1x0rJ1 LEU 141 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1x0rJ1 LEU 141 HD23 0.05 -0.00 0.02 -0.04 0.89 0.92 1x0rJ1 TYR 142 H 0.14 0.13 0.07 -0.55 8.29 8.08 1x0rJ1 TYR 142 HA 0.04 0.25 0.95 -0.75 4.56 5.04 1x0rJ1 TYR 142 HB2 0.01 -0.07 0.13 -0.04 3.06 3.09 1x0rJ1 TYR 142 HB3 -0.14 -0.03 -0.03 -0.04 2.98 2.73 1x0rJ1 TYR 142 HD2 -0.05 -0.09 -0.08 -0.04 7.15 6.89 1x0rJ1 TYR 142 HE2 0.08 0.02 -0.12 -0.04 6.85 6.79 1x0rJ1 TYR 143 H 0.31 0.78 0.23 -0.55 8.29 9.06 1x0rJ1 TYR 143 HA 0.04 0.14 0.86 -0.75 4.56 4.85 1x0rJ1 TYR 143 HB2 0.05 0.05 0.16 -0.04 3.06 3.28 1x0rJ1 TYR 143 HB3 0.04 0.24 0.06 -0.04 2.98 3.29 1x0rJ1 TYR 143 HD2 0.01 0.09 -0.27 -0.04 7.15 6.93 1x0rJ1 TYR 143 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.73 1x0rJ1 PRO 144 HA 0.06 0.12 0.46 -0.51 4.44 4.57 1x0rJ1 PRO 144 HB2 0.05 0.07 0.11 -0.04 2.28 2.47 1x0rJ1 PRO 144 HB3 0.03 0.01 0.02 -0.04 2.02 2.05 1x0rJ1 PRO 144 HG2 0.07 0.00 -0.29 -0.04 2.03 1.77 1x0rJ1 PRO 144 HG3 0.02 0.03 -0.03 -0.04 2.03 2.00 1x0rJ1 PRO 144 HD2 0.11 0.18 0.17 -0.04 3.68 4.10 1x0rJ1 PRO 144 HD3 -0.07 0.17 0.18 -0.04 3.65 3.89 1x0rJ1 GLU 146 HA 0.05 -0.09 0.30 -0.75 4.29 3.80 1x0rJ1 GLU 146 HB2 0.04 -0.01 0.15 -0.04 2.09 2.22 1x0rJ1 GLU 146 HB3 0.04 -0.02 0.12 -0.04 1.99 2.09 1x0rJ1 GLU 146 HG2 0.04 0.05 -0.30 -0.04 2.34 2.09 1x0rJ1 GLU 146 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 1x0rJ1 LEU 147 H 0.11 0.55 -0.02 -0.55 8.37 8.47 1x0rJ1 LEU 147 HA 0.09 0.14 1.04 -0.75 4.35 4.87 1x0rJ1 LEU 147 HB2 0.08 -0.06 -0.24 -0.04 1.64 1.38 1x0rJ1 LEU 147 HB3 0.22 -0.00 0.09 -0.04 1.64 1.90 1x0rJ1 LEU 147 HG 0.06 -0.04 -0.06 -0.04 1.64 1.56 1x0rJ1 LEU 147 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1x0rJ1 LEU 147 HD23 0.11 0.06 -0.04 -0.04 0.89 0.98 1x0rJ1 GLY 148 H 0.08 0.09 0.10 -0.55 8.43 8.16 1x0rJ1 GLY 148 HA2 0.07 0.05 0.35 -0.51 4.01 3.97 1x0rJ1 GLY 148 HA3 0.04 -0.00 0.31 -0.51 4.01 3.86 1x0rJ1 ARG 149 H -0.12 0.03 0.13 -0.55 8.46 7.94 1x0rJ1 ARG 149 HA -0.66 0.14 0.37 -0.75 4.34 3.44 1x0rJ1 ARG 149 HB2 -0.28 -0.05 0.05 -0.04 1.90 1.57 1x0rJ1 ARG 149 HB3 -0.44 -0.01 -0.07 -0.04 1.80 1.24 1x0rJ1 ARG 149 HG2 -1.34 0.02 -0.04 -0.04 1.67 0.27 1x0rJ1 ARG 149 HG3 -0.61 0.03 -0.02 -0.04 1.67 1.03 1x0rJ1 ARG 149 HD2 -0.14 -0.02 -0.10 -0.04 3.22 2.92 1x0rJ1 ARG 149 HD3 -0.14 0.17 -0.15 -0.04 3.22 3.06 1x0rJ1 LEU 150 H -0.23 0.18 0.06 -0.55 8.37 7.83 1x0rJ1 LEU 150 HA -0.11 0.19 0.72 -0.75 4.35 4.40 1x0rJ1 LEU 150 HB2 0.00 0.12 0.09 -0.04 1.64 1.81 1x0rJ1 LEU 150 HB3 -0.03 -0.04 0.20 -0.04 1.64 1.73 1x0rJ1 LEU 150 HG -0.06 -0.24 -0.05 -0.04 1.64 1.24 1x0rJ1 LEU 150 HD13 -0.03 0.05 0.05 -0.04 0.93 0.96 1x0rJ1 LEU 150 HD23 0.00 0.03 -0.00 -0.04 0.89 0.87 1x0rJ1 VAL 151 H -0.25 0.29 -0.06 -0.55 8.24 7.67 1x0rJ1 VAL 151 HA -0.39 0.06 0.36 -0.75 4.13 3.41 1x0rJ1 VAL 151 HB -0.38 0.06 -0.02 -0.04 2.12 1.74 1x0rJ1 VAL 151 HG13 -0.59 0.02 -0.14 -0.04 0.97 0.22 1x0rJ1 VAL 151 HG23 -0.96 0.02 -0.10 -0.04 0.95 -0.13 1x0rJ1 ASP 152 H -0.15 0.13 -0.22 -0.55 8.40 7.61 1x0rJ1 ASP 152 HA -0.25 0.09 0.40 -0.75 4.63 4.12 1x0rJ1 ASP 152 HB2 -0.06 -0.01 0.02 -0.04 2.71 2.61 1x0rJ1 ASP 152 HB3 -0.02 0.07 -0.07 -0.04 2.70 2.64 1x0rJ1 GLU 153 H -0.09 0.24 -0.37 -0.55 8.60 7.84 1x0rJ1 GLU 153 HA -0.01 0.09 0.40 -0.75 4.29 4.01 1x0rJ1 GLU 153 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1x0rJ1 GLU 153 HB3 -0.03 0.14 0.08 -0.04 1.99 2.14 1x0rJ1 GLU 153 HG2 0.04 0.01 -0.04 -0.04 2.34 2.32 1x0rJ1 GLU 153 HG3 0.02 0.01 -0.28 -0.04 2.34 2.05 1x0rJ1 ILE 154 H -0.10 0.28 -0.20 -0.55 8.25 7.68 1x0rJ1 ILE 154 HA 0.01 0.05 0.50 -0.75 4.18 3.97 1x0rJ1 ILE 154 HB 0.03 0.17 0.13 -0.04 1.89 2.18 1x0rJ1 ILE 154 HG12 -0.01 0.03 -0.04 -0.04 1.49 1.42 1x0rJ1 ILE 154 HG13 -0.09 -0.01 -0.00 -0.04 1.21 1.07 1x0rJ1 ILE 154 HG23 0.20 -0.00 -0.12 -0.04 0.93 0.97 1x0rJ1 ILE 154 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.66 1x0rJ1 LEU 155 H -0.26 0.36 -0.21 -0.55 8.37 7.71 1x0rJ1 LEU 155 HA -0.54 0.05 0.25 -0.75 4.35 3.35 1x0rJ1 LEU 155 HB2 -1.08 0.10 0.09 -0.04 1.64 0.70 1x0rJ1 LEU 155 HB3 -1.97 -0.01 -0.07 -0.04 1.64 -0.45 1x0rJ1 LEU 155 HG -0.91 0.00 -0.04 -0.04 1.64 0.66 1x0rJ1 LEU 155 HD13 -0.63 -0.01 -0.05 -0.04 0.93 0.20 1x0rJ1 LEU 155 HD23 -1.53 0.01 -0.15 -0.04 0.89 -0.82 1x0rJ1 ARG 156 H -0.16 0.48 -0.19 -0.55 8.46 8.03 1x0rJ1 ARG 156 HA 0.21 0.02 0.41 -0.75 4.34 4.22 1x0rJ1 ARG 156 HB2 0.15 0.01 0.10 -0.04 1.90 2.11 1x0rJ1 ARG 156 HB3 0.05 0.03 0.18 -0.04 1.80 2.01 1x0rJ1 ARG 156 HG2 0.17 -0.05 -0.12 -0.04 1.67 1.63 1x0rJ1 ARG 156 HG3 0.22 -0.00 0.06 -0.04 1.67 1.91 1x0rJ1 ARG 156 HD2 0.11 0.27 -0.02 -0.04 3.22 3.54 1x0rJ1 ARG 156 HD3 0.07 -0.07 -0.03 -0.04 3.22 3.15 1x0rJ1 ILE 157 H -0.01 0.61 -0.18 -0.55 8.25 8.12 1x0rJ1 ILE 157 HA 0.04 0.03 0.43 -0.75 4.18 3.92 1x0rJ1 ILE 157 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1x0rJ1 ILE 157 HG12 0.04 -0.05 -0.00 -0.04 1.49 1.44 1x0rJ1 ILE 157 HG13 0.03 0.11 0.04 -0.04 1.21 1.35 1x0rJ1 ILE 157 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.75 1x0rJ1 ILE 157 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1x0rJ1 VAL 158 H -0.04 0.63 -0.08 -0.55 8.24 8.20 1x0rJ1 VAL 158 HA -0.09 0.00 0.43 -0.75 4.13 3.73 1x0rJ1 VAL 158 HB -0.37 0.00 -0.07 -0.04 2.12 1.65 1x0rJ1 VAL 158 HG13 0.14 0.03 -0.05 -0.04 0.97 1.05 1x0rJ1 VAL 158 HG23 -0.10 0.06 0.02 -0.04 0.95 0.89 1x0rJ1 LYS 159 H -0.09 0.66 -0.06 -0.55 8.42 8.37 1x0rJ1 LYS 159 HA -0.12 0.02 0.45 -0.75 4.32 3.92 1x0rJ1 LYS 159 HB2 0.16 0.10 0.11 -0.04 1.87 2.20 1x0rJ1 LYS 159 HB3 0.19 0.06 0.08 -0.04 1.79 2.09 1x0rJ1 LYS 159 HG2 0.21 -0.03 -0.07 -0.04 1.46 1.53 1x0rJ1 LYS 159 HG3 0.20 -0.03 -0.11 -0.04 1.46 1.48 1x0rJ1 LYS 159 HD2 0.01 -0.06 0.06 -0.04 1.69 1.65 1x0rJ1 LYS 159 HD3 0.00 0.05 0.03 -0.04 1.68 1.73 1x0rJ1 LYS 159 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1x0rJ1 LYS 159 HE3 0.08 -0.02 0.03 -0.04 2.99 3.04 1x0rJ1 ALA 160 H 0.03 0.70 -0.19 -0.55 8.40 8.39 1x0rJ1 ALA 160 HA -0.20 -0.02 0.38 -0.75 4.34 3.74 1x0rJ1 ALA 160 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 1x0rJ1 LEU 161 H -0.04 0.71 -0.07 -0.55 8.37 8.43 1x0rJ1 LEU 161 HA 0.03 0.01 0.43 -0.75 4.35 4.06 1x0rJ1 LEU 161 HB2 0.06 0.25 0.22 -0.04 1.64 2.13 1x0rJ1 LEU 161 HB3 0.43 -0.04 -0.07 -0.04 1.64 1.92 1x0rJ1 LEU 161 HG 0.25 -0.05 -0.02 -0.04 1.64 1.78 1x0rJ1 LEU 161 HD13 0.06 -0.00 0.03 -0.04 0.93 0.98 1x0rJ1 LEU 161 HD23 0.24 -0.00 -0.15 -0.04 0.89 0.94 1x0rJ1 LYS 162 H -0.23 0.62 -0.21 -0.55 8.42 8.04 1x0rJ1 LYS 162 HA 0.01 -0.01 0.45 -0.75 4.32 4.01 1x0rJ1 LYS 162 HB2 -0.28 0.09 0.20 -0.04 1.87 1.84 1x0rJ1 LYS 162 HB3 -0.19 -0.05 0.00 -0.04 1.79 1.51 1x0rJ1 LYS 162 HG2 -0.72 -0.09 0.07 -0.04 1.46 0.67 1x0rJ1 LYS 162 HG3 -1.33 0.09 0.08 -0.04 1.46 0.25 1x0rJ1 LYS 162 HD2 -0.94 -0.05 -0.05 -0.04 1.69 0.61 1x0rJ1 LYS 162 HD3 -0.41 -0.04 0.03 -0.04 1.68 1.22 1x0rJ1 LYS 162 HE2 -0.63 0.01 0.09 -0.04 2.99 2.42 1x0rJ1 LYS 162 HE3 -0.23 0.08 0.09 -0.04 2.99 2.88 1x0rJ1 LEU 163 H -0.12 0.62 -0.09 -0.55 8.37 8.23 1x0rJ1 LEU 163 HA -0.06 -0.00 0.48 -0.75 4.35 4.02 1x0rJ1 LEU 163 HB2 -0.22 0.16 0.20 -0.04 1.64 1.75 1x0rJ1 LEU 163 HB3 -0.23 -0.03 -0.14 -0.04 1.64 1.20 1x0rJ1 LEU 163 HG -0.03 0.03 0.04 -0.04 1.64 1.64 1x0rJ1 LEU 163 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1x0rJ1 LEU 163 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.82 1x0rJ1 GLY 164 H -0.15 0.89 -0.01 -0.55 8.43 8.61 1x0rJ1 GLY 164 HA2 -0.12 -0.03 0.47 -0.51 4.01 3.81 1x0rJ1 GLY 164 HA3 -0.09 0.10 0.34 -0.51 4.01 3.85 1x0rJ1 ASP 165 H 0.03 0.61 -0.23 -0.55 8.40 8.26 1x0rJ1 ASP 165 HA 0.04 0.00 0.45 -0.75 4.63 4.37 1x0rJ1 ASP 165 HB2 0.15 0.12 0.20 -0.04 2.71 3.13 1x0rJ1 ASP 165 HB3 0.11 -0.07 0.01 -0.04 2.70 2.71 1x0rJ1 SER 166 H 0.02 0.52 -0.07 -0.55 8.46 8.39 1x0rJ1 SER 166 HA 0.03 0.07 0.57 -0.75 4.49 4.41 1x0rJ1 SER 166 HB2 0.03 -0.08 0.13 -0.04 3.95 3.99 1x0rJ1 SER 166 HB3 0.03 0.15 0.20 -0.04 3.93 4.26 1x0rJ1 LEU 167 H -0.02 0.64 -0.18 -0.55 8.37 8.26 1x0rJ1 LEU 167 HA 0.01 0.15 0.64 -0.75 4.35 4.39 1x0rJ1 LEU 167 HB2 -0.04 0.14 0.02 -0.04 1.64 1.72 1x0rJ1 LEU 167 HB3 -0.00 -0.06 0.00 -0.04 1.64 1.54 1x0rJ1 LEU 167 HG 0.01 -0.06 -0.14 -0.04 1.64 1.41 1x0rJ1 LEU 167 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1x0rJ1 LEU 167 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 1x0rJ1 LYS 168 H 0.00 0.27 -0.51 -0.55 8.42 7.63 1x0rJ1 LYS 168 HA -0.00 0.03 0.35 -0.75 4.32 3.94 1x0rJ1 LYS 168 HB2 0.01 0.14 0.19 -0.04 1.87 2.18 1x0rJ1 LYS 168 HB3 0.01 -0.10 0.21 -0.04 1.79 1.87 1x0rJ1 LYS 168 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1x0rJ1 LYS 168 HG3 0.02 0.10 -0.27 -0.04 1.46 1.27 1x0rJ1 LYS 168 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1x0rJ1 LYS 168 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 1x0rJ1 LYS 168 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 1x0rJ1 LYS 168 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 1x0rJ1 ARG 169 H -0.04 0.51 0.14 -0.55 8.46 8.51 1x0rJ1 ARG 169 HA -0.05 0.26 0.87 -0.75 4.34 4.67 1x0rJ1 ARG 169 HB2 -0.10 -0.10 -0.16 -0.04 1.90 1.49 1x0rJ1 ARG 169 HB3 -0.08 0.01 -0.12 -0.04 1.80 1.57 1x0rJ1 ARG 169 HG2 -0.02 0.18 -0.69 -0.04 1.67 1.09 1x0rJ1 ARG 169 HG3 -0.02 -0.14 -0.23 -0.04 1.67 1.24 1x0rJ1 ARG 169 HD2 -0.02 -0.12 -0.63 -0.04 3.22 2.41 1x0rJ1 ARG 169 HD3 -0.05 0.21 -0.08 -0.04 3.22 3.25 1x0rJ1 ALA 170 H -0.07 0.72 0.26 -0.55 8.40 8.77 1x0rJ1 ALA 170 HA -0.08 0.07 0.58 -0.75 4.34 4.16 1x0rJ1 ALA 170 HB3 -0.06 -0.00 -0.01 -0.04 1.41 1.30 1x0rJ1 VAL 171 H -0.10 0.19 0.13 -0.55 8.24 7.90 1x0rJ1 VAL 171 HA -0.31 0.21 0.86 -0.75 4.13 4.14 1x0rJ1 VAL 171 HB -0.13 -0.05 0.15 -0.04 2.12 2.05 1x0rJ1 VAL 171 HG13 -0.31 0.05 -0.06 -0.04 0.97 0.60 1x0rJ1 VAL 171 HG23 -0.35 0.02 -0.14 -0.04 0.95 0.44 1x0rJ1 PRO 172 HA -0.01 0.03 0.44 -0.51 4.44 4.38 1x0rJ1 PRO 172 HB2 0.04 -0.04 0.03 -0.04 2.28 2.26 1x0rJ1 PRO 172 HB3 -0.01 0.01 0.00 -0.04 2.02 1.97 1x0rJ1 PRO 172 HG2 0.28 -0.03 -0.09 -0.04 2.03 2.15 1x0rJ1 PRO 172 HG3 0.15 0.17 -0.09 -0.04 2.03 2.22 1x0rJ1 PRO 172 HD2 -0.15 0.07 0.20 -0.04 3.68 3.76 1x0rJ1 PRO 172 HD3 -0.06 0.14 0.24 -0.04 3.65 3.93 1x0rJ1 ALA 173 H 0.03 0.07 0.14 -0.55 8.40 8.09 1x0rJ1 ALA 173 HA 0.04 0.06 0.42 -0.75 4.34 4.11 1x0rJ1 ALA 173 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 1x0rJ1 ASP 174 H 0.06 0.11 0.13 -0.55 8.40 8.15 1x0rJ1 ASP 174 HA 0.11 0.06 0.16 -0.75 4.63 4.19 1x0rJ1 ASP 174 HB2 0.01 0.03 0.10 -0.04 2.71 2.80 1x0rJ1 ASP 174 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 1x0rJ1 TRP 175 H 0.26 0.27 -0.23 -0.55 7.97 7.72 1x0rJ1 TRP 175 HA -0.03 0.03 0.01 -0.75 4.62 3.87 1x0rJ1 TRP 175 HB2 -0.02 0.13 -0.03 -0.04 3.23 3.27 1x0rJ1 TRP 175 HB3 -0.01 -0.04 -0.02 -0.04 3.23 3.12 1x0rJ1 TRP 175 HD1 -0.03 0.17 -0.10 -0.04 7.22 7.23 1x0rJ1 TRP 175 HE1 0.01 0.62 -0.07 -0.04 10.20 10.72 1x0rJ1 TRP 175 HE3 -0.01 -0.02 -0.34 -0.04 7.59 7.19 1x0rJ1 TRP 175 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.34 1x0rJ1 TRP 175 HZ3 -0.02 -0.03 -0.11 -0.04 7.13 6.93 1x0rJ1 TRP 175 HH2 -0.03 -0.05 -0.18 -0.04 7.19 6.88 1x0rJ1 PRO 176 HA -2.18 0.08 0.31 -0.51 4.44 2.14 1x0rJ1 PRO 176 HB2 -0.62 0.00 0.05 -0.04 2.28 1.67 1x0rJ1 PRO 176 HB3 -1.40 -0.01 0.15 -0.04 2.02 0.73 1x0rJ1 PRO 176 HG2 -0.39 -0.02 -0.12 -0.04 2.03 1.46 1x0rJ1 PRO 176 HG3 -0.68 0.01 0.07 -0.04 2.03 1.39 1x0rJ1 PRO 176 HD2 -0.28 0.09 -0.27 -0.04 3.68 3.17 1x0rJ1 PRO 176 HD3 -0.15 0.51 1.01 -0.04 3.65 4.97 1x0rJ1 ASN 177 H -0.19 0.62 0.13 -0.55 8.53 8.54 1x0rJ1 ASN 177 HA -0.16 0.19 1.08 -0.75 4.76 5.11 1x0rJ1 ASN 177 HB2 -0.09 0.10 0.11 -0.04 2.88 2.96 1x0rJ1 ASN 177 HB3 -0.09 -0.07 0.13 -0.04 2.79 2.72 1x0rJ1 ASN 177 HD21 -0.13 -0.04 -0.07 -0.04 7.03 6.75 1x0rJ1 ASN 177 HD22 -0.09 0.01 -0.06 -0.04 7.74 7.56 1x0rJ1 ASN 178 H -0.06 0.58 -0.21 -0.55 8.53 8.29 1x0rJ1 ASN 178 HA -0.01 0.15 0.41 -0.75 4.76 4.56 1x0rJ1 ASN 178 HB2 0.08 0.20 -0.07 -0.04 2.88 3.04 1x0rJ1 ASN 178 HB3 0.00 0.04 -0.04 -0.04 2.79 2.75 1x0rJ1 ASN 178 HD21 0.01 -0.09 0.06 -0.04 7.03 6.97 1x0rJ1 ASN 178 HD22 0.03 0.73 0.11 -0.04 7.74 8.56 1x0rJ1 GLU 179 H -0.02 0.14 0.17 -0.55 8.60 8.34 1x0rJ1 GLU 179 HA -0.05 0.17 0.33 -0.75 4.29 3.99 1x0rJ1 GLU 179 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.03 1x0rJ1 GLU 179 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 1x0rJ1 GLU 179 HG2 -0.03 0.02 0.02 -0.04 2.34 2.32 1x0rJ1 GLU 179 HG3 -0.03 0.08 0.07 -0.04 2.34 2.42 1x0rJ1 ILE 180 H -0.07 -0.02 -0.21 -0.55 8.25 7.41 1x0rJ1 ILE 180 HA -0.12 0.24 0.86 -0.75 4.18 4.40 1x0rJ1 ILE 180 HB -0.13 -0.04 0.01 -0.04 1.89 1.69 1x0rJ1 ILE 180 HG12 -0.07 0.06 -0.06 -0.04 1.49 1.37 1x0rJ1 ILE 180 HG13 -0.04 -0.12 -0.09 -0.04 1.21 0.93 1x0rJ1 ILE 180 HG23 -0.34 0.01 -0.11 -0.04 0.93 0.45 1x0rJ1 ILE 180 HD13 0.05 0.01 -0.03 -0.04 0.88 0.86 1x0rJ1 ILE 181 H -0.19 -0.01 -0.17 -0.55 8.25 7.33 1x0rJ1 ILE 181 HA -0.35 0.31 0.94 -0.75 4.18 4.33 1x0rJ1 ILE 181 HB -1.24 -0.00 0.00 -0.04 1.89 0.61 1x0rJ1 ILE 181 HG12 -0.24 -0.12 -0.18 -0.04 1.49 0.91 1x0rJ1 ILE 181 HG13 -0.17 0.11 -0.43 -0.04 1.21 0.68 1x0rJ1 ILE 181 HG23 -1.27 0.00 -0.33 -0.04 0.93 -0.71 1x0rJ1 ILE 181 HD13 -0.25 -0.00 -0.40 -0.04 0.88 0.19 1x0rJ1 GLY 182 H -0.09 0.36 -0.19 -0.55 8.43 7.96 1x0rJ1 GLY 182 HA2 -0.08 0.18 0.22 -0.51 4.01 3.82 1x0rJ1 GLY 182 HA3 -0.04 -0.02 0.21 -0.51 4.01 3.65 1x0rJ1 GLU 183 H -0.01 0.11 0.20 -0.55 8.60 8.35 1x0rJ1 GLU 183 HA -0.33 0.06 0.78 -0.75 4.29 4.04 1x0rJ1 GLU 183 HB2 0.10 -0.03 0.14 -0.04 2.09 2.26 1x0rJ1 GLU 183 HB3 -0.29 0.01 0.17 -0.04 1.99 1.83 1x0rJ1 GLU 183 HG2 -0.04 -0.08 0.18 -0.04 2.34 2.36 1x0rJ1 GLU 183 HG3 0.05 0.02 0.02 -0.04 2.34 2.40 1x0rJ1 GLY 184 H 0.12 0.31 -0.17 -0.55 8.43 8.15 1x0rJ1 GLY 184 HA2 0.36 0.13 0.61 -0.51 4.01 4.60 1x0rJ1 GLY 184 HA3 0.20 0.02 0.22 -0.51 4.01 3.94 1x0rJ1 LEU 185 H 0.31 0.63 0.40 -0.55 8.37 9.17 1x0rJ1 LEU 185 HA -0.06 0.13 0.75 -0.75 4.35 4.42 1x0rJ1 LEU 185 HB2 0.04 -0.09 0.02 -0.04 1.64 1.58 1x0rJ1 LEU 185 HB3 -0.09 0.09 -0.04 -0.04 1.64 1.56 1x0rJ1 LEU 185 HG 0.09 0.09 -0.24 -0.04 1.64 1.54 1x0rJ1 LEU 185 HD13 -0.16 -0.03 -0.14 -0.04 0.93 0.56 1x0rJ1 LEU 185 HD23 -0.99 0.01 -0.07 -0.04 0.89 -0.20 1x0rJ1 ILE 186 H -0.05 0.72 0.26 -0.55 8.25 8.63 1x0rJ1 ILE 186 HA 0.14 0.16 0.93 -0.75 4.18 4.65 1x0rJ1 ILE 186 HB -0.08 -0.09 -0.05 -0.04 1.89 1.63 1x0rJ1 ILE 186 HG12 -0.16 0.02 -0.13 -0.04 1.49 1.18 1x0rJ1 ILE 186 HG13 -0.01 -0.05 -0.24 -0.04 1.21 0.87 1x0rJ1 ILE 186 HG23 -0.12 0.02 -0.21 -0.04 0.93 0.58 1x0rJ1 ILE 186 HD13 -0.17 -0.03 -0.19 -0.04 0.88 0.45 1x0rJ1 VAL 187 H -0.04 0.55 0.28 -0.55 8.24 8.48 1x0rJ1 VAL 187 HA -0.12 0.21 0.65 -0.75 4.13 4.12 1x0rJ1 VAL 187 HB -0.27 -0.06 0.04 -0.04 2.12 1.78 1x0rJ1 VAL 187 HG13 -0.27 0.05 -0.04 -0.04 0.97 0.66 1x0rJ1 VAL 187 HG23 -0.78 -0.01 -0.10 -0.04 0.95 0.02 1x0rJ1 PRO 188 HA -0.01 0.02 0.40 -0.51 4.44 4.34 1x0rJ1 PRO 188 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 1x0rJ1 PRO 188 HB3 0.00 -0.02 0.07 -0.04 2.02 2.04 1x0rJ1 PRO 188 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.97 1x0rJ1 PRO 188 HG3 -0.03 -0.04 -0.06 -0.04 2.03 1.87 1x0rJ1 PRO 188 HD2 -0.04 0.06 0.21 -0.04 3.68 3.87 1x0rJ1 PRO 188 HD3 -0.05 0.30 0.38 -0.04 3.65 4.23 1x0rJ1 PRO 189 HA 0.14 0.15 0.65 -0.51 4.44 4.87 1x0rJ1 PRO 189 HB2 0.19 0.03 0.08 -0.04 2.28 2.54 1x0rJ1 PRO 189 HB3 0.14 0.22 0.29 -0.04 2.02 2.62 1x0rJ1 PRO 189 HG2 0.07 -0.04 0.06 -0.04 2.03 2.08 1x0rJ1 PRO 189 HG3 0.05 -0.00 0.13 -0.04 2.03 2.16 1x0rJ1 PRO 189 HD2 0.02 0.00 0.19 -0.04 3.68 3.86 1x0rJ1 PRO 189 HD3 -0.00 0.13 0.21 -0.04 3.65 3.95 1x0rJ1 PRO 190 HA 0.14 0.03 0.38 -0.51 4.44 4.48 1x0rJ1 PRO 190 HB2 0.33 -0.06 -0.13 -0.04 2.28 2.38 1x0rJ1 PRO 190 HB3 0.16 -0.10 -0.30 -0.04 2.02 1.74 1x0rJ1 PRO 190 HG2 0.55 0.07 0.07 -0.04 2.03 2.67 1x0rJ1 PRO 190 HG3 0.25 0.09 0.07 -0.04 2.03 2.40 1x0rJ1 PRO 190 HD2 0.56 -0.04 0.21 -0.04 3.68 4.36 1x0rJ1 PRO 190 HD3 0.24 0.24 0.33 -0.04 3.65 4.42 1x0rJ1 THR 191 H 0.09 0.05 0.17 -0.55 8.28 8.04 1x0rJ1 THR 191 HA 0.14 0.27 0.73 -0.75 4.39 4.77 1x0rJ1 THR 191 HB 0.05 -0.03 0.17 -0.04 4.32 4.47 1x0rJ1 THR 191 HG23 0.07 0.06 -0.10 -0.04 1.22 1.20 1x0rJ1 THR 192 H 0.02 0.20 0.05 -0.55 8.28 8.00 1x0rJ1 THR 192 HA -0.03 0.31 1.01 -0.75 4.39 4.93 1x0rJ1 THR 192 HB -0.03 -0.04 0.16 -0.04 4.32 4.36 1x0rJ1 THR 192 HG23 0.00 0.05 -0.16 -0.04 1.22 1.08 1x0rJ1 GLU 193 H -0.09 0.23 0.16 -0.55 8.60 8.35 1x0rJ1 GLU 193 HA -0.28 0.16 0.53 -0.75 4.29 3.94 1x0rJ1 GLU 193 HB2 -0.09 -0.03 0.11 -0.04 2.09 2.05 1x0rJ1 GLU 193 HB3 -0.13 0.06 -0.03 -0.04 1.99 1.84 1x0rJ1 GLU 193 HG2 -0.19 0.05 0.04 -0.04 2.34 2.20 1x0rJ1 GLU 193 HG3 -0.11 0.00 0.08 -0.04 2.34 2.27 1x0rJ1 ASP 194 H -0.06 0.11 -0.06 -0.55 8.40 7.84 1x0rJ1 ASP 194 HA -0.05 0.15 0.64 -0.75 4.63 4.62 1x0rJ1 ASP 194 HB2 -0.02 -0.05 0.08 -0.04 2.71 2.67 1x0rJ1 ASP 194 HB3 -0.01 0.09 -0.08 -0.04 2.70 2.66 1x0rJ1 GLN 195 H -0.02 0.01 -0.28 -0.55 8.47 7.63 1x0rJ1 GLN 195 HA 0.02 0.15 0.57 -0.75 4.36 4.35 1x0rJ1 GLN 195 HB2 0.02 -0.03 0.09 -0.04 2.15 2.20 1x0rJ1 GLN 195 HB3 0.03 -0.06 0.12 -0.04 2.02 2.07 1x0rJ1 GLN 195 HG2 0.08 0.08 -0.02 -0.04 2.40 2.50 1x0rJ1 GLN 195 HG3 0.05 0.04 0.07 -0.04 2.39 2.51 1x0rJ1 GLN 195 HE21 0.06 0.08 -0.01 -0.04 6.97 7.06 1x0rJ1 GLN 195 HE22 0.07 0.05 -0.01 -0.04 7.69 7.76 1x0rJ1 ALA 196 H -0.09 0.40 -0.19 -0.55 8.40 7.98 1x0rJ1 ALA 196 HA 0.16 0.12 0.44 -0.75 4.34 4.31 1x0rJ1 ALA 196 HB3 -0.49 0.00 0.03 -0.04 1.41 0.92 1x0rJ1 ARG 197 H -0.09 0.42 -0.09 -0.55 8.46 8.15 1x0rJ1 ARG 197 HA -0.00 0.05 0.52 -0.75 4.34 4.15 1x0rJ1 ARG 197 HB2 -0.07 -0.04 0.14 -0.04 1.90 1.89 1x0rJ1 ARG 197 HB3 -0.04 0.04 0.18 -0.04 1.80 1.94 1x0rJ1 ARG 197 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.55 1x0rJ1 ARG 197 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 1x0rJ1 ARG 197 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1x0rJ1 ARG 197 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 1x0rJ1 ALA 198 H 0.01 0.40 -0.23 -0.55 8.40 8.03 1x0rJ1 ALA 198 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1x0rJ1 ALA 198 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1x0rJ1 ARG 199 H 0.08 0.38 -0.37 -0.55 8.46 8.00 1x0rJ1 ARG 199 HA 0.13 -0.04 0.32 -0.75 4.34 4.00 1x0rJ1 ARG 199 HB2 0.17 0.24 0.27 -0.04 1.90 2.54 1x0rJ1 ARG 199 HB3 0.19 -0.06 0.17 -0.04 1.80 2.06 1x0rJ1 ARG 199 HG2 0.16 -0.06 0.08 -0.04 1.67 1.81 1x0rJ1 ARG 199 HG3 0.20 -0.01 0.09 -0.04 1.67 1.91 1x0rJ1 ARG 199 HD2 0.15 0.05 0.04 -0.04 3.22 3.42 1x0rJ1 ARG 199 HD3 0.35 -0.09 0.05 -0.04 3.22 3.49 1x0rJ1 GLU 201 HA 0.00 -0.08 0.32 -0.75 4.29 3.77 1x0rJ1 GLU 201 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1x0rJ1 GLU 201 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1x0rJ1 GLU 201 HG2 0.01 -0.08 0.10 -0.04 2.34 2.32 1x0rJ1 GLU 201 HG3 0.02 0.48 0.19 -0.04 2.34 2.98 1x0rJ1 SER 202 H 0.01 0.67 -0.75 -0.55 8.46 7.84 1x0rJ1 SER 202 HA -0.04 -0.04 0.40 -0.75 4.49 4.06 1x0rJ1 SER 202 HB2 -0.07 -0.09 0.09 -0.04 3.95 3.84 1x0rJ1 SER 202 HB3 0.01 0.19 0.10 -0.04 3.93 4.18 1x0rJ1 GLY 203 H -0.03 0.32 0.04 -0.55 8.43 8.22 1x0rJ1 GLY 203 HA2 -0.06 0.03 0.28 -0.51 4.01 3.76 1x0rJ1 GLY 203 HA3 -0.06 0.05 0.28 -0.51 4.01 3.77 1x0rJ1 GLN 204 H -0.26 0.02 -0.52 -0.55 8.47 7.16 1x0rJ1 GLN 204 HA -0.26 0.19 0.61 -0.75 4.36 4.15 1x0rJ1 GLN 204 HB2 -0.41 -0.01 0.00 -0.04 2.15 1.69 1x0rJ1 GLN 204 HB3 -1.31 -0.01 -0.02 -0.04 2.02 0.64 1x0rJ1 GLN 204 HG2 -0.27 -0.04 0.02 -0.04 2.40 2.07 1x0rJ1 GLN 204 HG3 -0.28 -0.02 0.13 -0.04 2.39 2.17 1x0rJ1 GLN 204 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.83 1x0rJ1 GLN 204 HE22 -0.10 -0.03 0.02 -0.04 7.69 7.54 1x0rJ1 TYR 205 H -0.18 0.09 -0.24 -0.55 8.29 7.41 1x0rJ1 TYR 205 HA -0.18 0.19 0.86 -0.75 4.56 4.68 1x0rJ1 TYR 205 HB2 -0.11 0.00 -0.02 -0.04 3.06 2.89 1x0rJ1 TYR 205 HB3 -0.18 0.05 0.10 -0.04 2.98 2.91 1x0rJ1 TYR 205 HD2 -0.04 0.04 -0.12 -0.04 7.15 7.00 1x0rJ1 TYR 205 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1x0rJ1 ARG 206 H -0.45 0.39 0.33 -0.55 8.46 8.18 1x0rJ1 ARG 206 HA -0.35 0.08 0.64 -0.75 4.34 3.95 1x0rJ1 ARG 206 HB2 -1.60 0.12 0.18 -0.04 1.90 0.56 1x0rJ1 ARG 206 HB3 -1.41 -0.04 0.03 -0.04 1.80 0.34 1x0rJ1 ARG 206 HG2 -0.24 -0.01 0.07 -0.04 1.67 1.44 1x0rJ1 ARG 206 HG3 -0.29 0.02 0.04 -0.04 1.67 1.40 1x0rJ1 ARG 206 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1x0rJ1 ARG 206 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 1x0rJ1 SER 207 H -0.30 0.25 0.20 -0.55 8.46 8.07 1x0rJ1 SER 207 HA -0.03 0.31 1.08 -0.75 4.49 5.10 1x0rJ1 SER 207 HB2 -0.06 0.10 -0.46 -0.04 3.95 3.49 1x0rJ1 SER 207 HB3 -0.07 -0.04 -0.11 -0.04 3.93 3.68 1x0rJ1 LEU 208 H -0.09 0.52 0.38 -0.55 8.37 8.63 1x0rJ1 LEU 208 HA -0.13 0.11 0.68 -0.75 4.35 4.25 1x0rJ1 LEU 208 HB2 -0.66 0.06 0.12 -0.04 1.64 1.12 1x0rJ1 LEU 208 HB3 -0.47 -0.04 -0.04 -0.04 1.64 1.05 1x0rJ1 LEU 208 HG -0.29 -0.02 0.02 -0.04 1.64 1.31 1x0rJ1 LEU 208 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 1x0rJ1 LEU 208 HD23 -0.89 -0.00 -0.07 -0.04 0.89 -0.11 1x0rJ1 ASP 209 H -0.30 0.42 0.29 -0.55 8.40 8.26 1x0rJ1 ASP 209 HA -0.17 0.15 0.27 -0.75 4.63 4.12 1x0rJ1 ASP 209 HB2 -0.53 0.20 -0.13 -0.04 2.71 2.21 1x0rJ1 ASP 209 HB3 -1.73 -0.11 -0.07 -0.04 2.70 0.74 1x0rJ1 TRP 210 H -0.10 0.16 0.11 -0.55 7.97 7.59 1x0rJ1 TRP 210 HA 0.02 0.17 0.27 -0.75 4.62 4.33 1x0rJ1 TRP 210 HB2 0.10 0.09 0.10 -0.04 3.23 3.48 1x0rJ1 TRP 210 HB3 0.07 0.05 0.07 -0.04 3.23 3.37 1x0rJ1 TRP 210 HD1 0.15 0.02 0.05 -0.04 7.22 7.39 1x0rJ1 TRP 210 HE1 0.24 0.01 -0.00 -0.04 10.20 10.41 1x0rJ1 TRP 210 HE3 0.19 0.04 -0.34 -0.04 7.59 7.43 1x0rJ1 TRP 210 HZ2 0.08 -0.01 -0.04 -0.04 7.44 7.43 1x0rJ1 TRP 210 HZ3 0.14 0.32 -0.07 -0.04 7.13 7.48 1x0rJ1 TRP 210 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 1x0rJ1 TRP 211 H -1.24 0.01 -0.21 -0.55 7.97 5.98 1x0rJ1 TRP 211 HA -0.15 0.29 1.00 -0.75 4.62 5.01 1x0rJ1 TRP 211 HB2 -0.46 0.05 0.14 -0.04 3.23 2.91 1x0rJ1 TRP 211 HB3 -1.73 0.02 0.05 -0.04 3.23 1.53 1x0rJ1 TRP 211 HD1 -2.27 -0.05 0.01 -0.04 7.22 4.87 1x0rJ1 TRP 211 HE1 -0.26 0.01 -0.02 -0.04 10.20 9.88 1x0rJ1 TRP 211 HE3 -0.21 0.06 -0.22 -0.04 7.59 7.17 1x0rJ1 TRP 211 HZ2 -0.04 0.00 -0.05 -0.04 7.44 7.31 1x0rJ1 TRP 211 HZ3 -0.01 -0.00 -0.07 -0.04 7.13 7.01 1x0rJ1 TRP 211 HH2 0.07 -0.01 -0.06 -0.04 7.19 7.16 1x0rJ1 PHE 212 H -0.45 0.34 -0.52 -0.55 8.34 7.16 1x0rJ1 PHE 212 HA -0.11 0.27 0.89 -0.75 4.62 4.91 1x0rJ1 PHE 212 HB2 -1.57 -0.03 -0.11 -0.04 3.15 1.40 1x0rJ1 PHE 212 HB3 -0.59 -0.29 0.25 -0.04 3.06 2.40 1x0rJ1 PHE 212 HD2 -0.11 0.03 -0.29 -0.04 7.28 6.87 1x0rJ1 PHE 212 HE2 -0.16 -0.00 -0.15 -0.04 7.38 7.03 1x0rJ1 PHE 212 HZ -0.19 -0.07 -0.10 -0.04 7.32 6.91 1x0rJ1 CYS 213 H 0.07 0.35 0.06 -0.55 8.50 8.43 1x0rJ1 CYS 213 HA 0.12 0.28 1.13 -0.75 4.58 5.35 1x0rJ1 CYS 213 HB2 -0.08 -0.00 0.06 -0.04 2.97 2.91 1x0rJ1 CYS 213 HB3 -0.05 0.01 0.06 -0.04 2.97 2.95 1x0rJ1 TRP 214 H -0.27 0.63 0.31 -0.55 7.97 8.09 1x0rJ1 TRP 214 HA -0.07 0.11 0.86 -0.75 4.62 4.77 1x0rJ1 TRP 214 HB2 0.05 0.27 -0.06 -0.04 3.23 3.46 1x0rJ1 TRP 214 HB3 0.13 -0.04 -0.44 -0.04 3.23 2.84 1x0rJ1 TRP 214 HD1 0.08 0.15 -0.12 -0.04 7.22 7.29 1x0rJ1 TRP 214 HE1 0.05 -0.00 -0.09 -0.04 10.20 10.12 1x0rJ1 TRP 214 HE3 0.24 -0.03 -0.48 -0.04 7.59 7.27 1x0rJ1 TRP 214 HZ2 -0.02 0.02 -0.07 -0.04 7.44 7.33 1x0rJ1 TRP 214 HZ3 -0.27 -0.04 -0.25 -0.04 7.13 6.53 1x0rJ1 TRP 214 HH2 -0.13 0.02 -0.15 -0.04 7.19 6.89 1x0rJ1 ASP 215 H 0.29 0.72 0.40 -0.55 8.40 9.27 1x0rJ1 ASP 215 HA 0.03 0.10 0.68 -0.75 4.63 4.68 1x0rJ1 ASP 215 HB2 0.07 0.09 -0.01 -0.04 2.71 2.82 1x0rJ1 ASP 215 HB3 0.11 -0.01 -0.17 -0.04 2.70 2.59 1x0rJ1 THR 216 H 0.11 0.21 -0.02 -0.55 8.28 8.03 1x0rJ1 THR 216 HA 0.22 0.19 0.93 -0.75 4.39 4.98 1x0rJ1 THR 216 HB 0.14 0.02 0.12 -0.04 4.32 4.56 1x0rJ1 THR 216 HG23 0.27 -0.01 -0.15 -0.04 1.22 1.29 1x0rJ1 PRO 217 HA 0.07 0.13 0.65 -0.51 4.44 4.78 1x0rJ1 PRO 217 HB2 0.05 0.05 0.04 -0.04 2.28 2.38 1x0rJ1 PRO 217 HB3 0.07 0.01 0.04 -0.04 2.02 2.10 1x0rJ1 PRO 217 HG2 0.05 0.03 -0.10 -0.04 2.03 1.97 1x0rJ1 PRO 217 HG3 0.05 0.13 -0.08 -0.04 2.03 2.08 1x0rJ1 PRO 217 HD2 0.14 0.18 -0.09 -0.04 3.68 3.86 1x0rJ1 PRO 217 HD3 0.11 -0.05 -0.31 -0.04 3.65 3.36 1x0rJ1 ALA 218 H 0.15 0.12 -0.16 -0.55 8.40 7.95 1x0rJ1 ALA 218 HA 0.08 0.08 0.40 -0.75 4.34 4.14 1x0rJ1 ALA 218 HB3 0.24 0.00 0.02 -0.04 1.41 1.63 1x0rJ1 SER 219 H 0.06 0.08 0.19 -0.55 8.46 8.24 1x0rJ1 SER 219 HA 0.04 0.20 0.43 -0.75 4.49 4.41 1x0rJ1 SER 219 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 1x0rJ1 SER 219 HB3 0.03 0.16 0.15 -0.04 3.93 4.23 1x0rJ1 ARG 220 H 0.02 0.19 0.19 -0.55 8.46 8.31 1x0rJ1 ARG 220 HA 0.00 0.13 0.35 -0.75 4.34 4.07 1x0rJ1 ARG 220 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.92 1x0rJ1 ARG 220 HB3 -0.02 0.02 0.02 -0.04 1.80 1.78 1x0rJ1 ARG 220 HG2 0.01 0.04 0.10 -0.04 1.67 1.77 1x0rJ1 ARG 220 HG3 -0.00 0.02 0.07 -0.04 1.67 1.71 1x0rJ1 ARG 220 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 1x0rJ1 ARG 220 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 1x0rJ1 ASP 221 H -0.00 0.09 -0.11 -0.55 8.40 7.83 1x0rJ1 ASP 221 HA -0.04 0.10 0.44 -0.75 4.63 4.38 1x0rJ1 ASP 221 HB2 -0.01 -0.02 0.00 -0.04 2.71 2.64 1x0rJ1 ASP 221 HB3 -0.02 0.08 -0.08 -0.04 2.70 2.63 1x0rJ1 ASP 222 H 0.02 0.11 -0.34 -0.55 8.40 7.65 1x0rJ1 ASP 222 HA 0.01 0.11 0.64 -0.75 4.63 4.63 1x0rJ1 ASP 222 HB2 0.10 0.05 0.14 -0.04 2.71 2.96 1x0rJ1 ASP 222 HB3 0.15 0.07 -0.03 -0.04 2.70 2.85 1x0rJ1 VAL 223 H 0.05 0.49 -0.09 -0.55 8.24 8.14 1x0rJ1 VAL 223 HA -0.16 0.06 0.35 -0.75 4.13 3.62 1x0rJ1 VAL 223 HB -0.04 0.03 0.11 -0.04 2.12 2.18 1x0rJ1 VAL 223 HG13 -0.26 -0.01 -0.12 -0.04 0.97 0.54 1x0rJ1 VAL 223 HG23 0.14 0.03 -0.03 -0.04 0.95 1.05 1x0rJ1 GLU 224 H -0.08 0.69 -0.10 -0.55 8.60 8.56 1x0rJ1 GLU 224 HA -0.16 0.05 0.64 -0.75 4.29 4.06 1x0rJ1 GLU 224 HB2 -0.08 0.05 0.10 -0.04 2.09 2.11 1x0rJ1 GLU 224 HB3 -0.10 -0.04 -0.06 -0.04 1.99 1.76 1x0rJ1 GLU 224 HG2 -0.09 -0.02 0.02 -0.04 2.34 2.20 1x0rJ1 GLU 224 HG3 -0.08 0.03 0.04 -0.04 2.34 2.29 1x0rJ1 GLU 225 H -0.13 0.59 -0.18 -0.55 8.60 8.34 1x0rJ1 GLU 225 HA -0.28 0.00 0.51 -0.75 4.29 3.77 1x0rJ1 GLU 225 HB2 -0.13 0.01 0.16 -0.04 2.09 2.08 1x0rJ1 GLU 225 HB3 -0.14 0.14 0.21 -0.04 1.99 2.16 1x0rJ1 GLU 225 HG2 -0.41 -0.00 -0.18 -0.04 2.34 1.71 1x0rJ1 GLU 225 HG3 -0.28 -0.06 0.04 -0.04 2.34 2.00 1x0rJ1 ALA 226 H -0.22 0.47 -0.26 -0.55 8.40 7.85 1x0rJ1 ALA 226 HA -0.45 0.02 0.34 -0.75 4.34 3.49 1x0rJ1 ALA 226 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 1x0rJ1 ARG 227 H -0.28 0.56 -0.09 -0.55 8.46 8.09 1x0rJ1 ARG 227 HA -0.19 0.02 0.54 -0.75 4.34 3.96 1x0rJ1 ARG 227 HB2 -0.27 0.11 0.15 -0.04 1.90 1.86 1x0rJ1 ARG 227 HB3 -0.19 0.04 0.17 -0.04 1.80 1.79 1x0rJ1 ARG 227 HG2 -0.13 -0.07 0.01 -0.04 1.67 1.44 1x0rJ1 ARG 227 HG3 -0.17 -0.01 0.04 -0.04 1.67 1.49 1x0rJ1 ARG 227 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.01 1x0rJ1 ARG 227 HD3 -0.11 -0.03 -0.04 -0.04 3.22 3.00 1x0rJ1 ARG 228 H -0.27 0.60 -0.24 -0.55 8.46 8.00 1x0rJ1 ARG 228 HA -0.11 -0.02 0.27 -0.75 4.34 3.72 1x0rJ1 ARG 228 HB2 -0.28 0.14 0.16 -0.04 1.90 1.88 1x0rJ1 ARG 228 HB3 -0.16 -0.04 -0.16 -0.04 1.80 1.40 1x0rJ1 ARG 228 HG2 -0.08 -0.05 0.01 -0.04 1.67 1.50 1x0rJ1 ARG 228 HG3 -0.12 -0.01 0.01 -0.04 1.67 1.51 1x0rJ1 ARG 228 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.05 1x0rJ1 ARG 228 HD3 -0.09 -0.02 -0.07 -0.04 3.22 3.00 1x0rJ1 TYR 229 H -0.53 0.50 -0.21 -0.55 8.29 7.50 1x0rJ1 TYR 229 HA -0.09 0.00 0.55 -0.75 4.56 4.27 1x0rJ1 TYR 229 HB2 -0.08 0.14 0.08 -0.04 3.06 3.16 1x0rJ1 TYR 229 HB3 -0.10 -0.10 0.03 -0.04 2.98 2.77 1x0rJ1 TYR 229 HD2 -0.09 -0.03 -0.02 -0.04 7.15 6.96 1x0rJ1 TYR 229 HE2 -0.12 -0.02 -0.10 -0.04 6.85 6.56 1x0rJ1 LEU 230 H 0.00 0.43 -0.18 -0.55 8.37 8.08 1x0rJ1 LEU 230 HA 0.01 -0.05 0.39 -0.75 4.35 3.95 1x0rJ1 LEU 230 HB2 -0.06 0.14 0.16 -0.04 1.64 1.85 1x0rJ1 LEU 230 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 1x0rJ1 LEU 230 HG 0.01 0.16 0.08 -0.04 1.64 1.85 1x0rJ1 LEU 230 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.78 1x0rJ1 LEU 230 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1x0rJ1 ARG 231 H -0.05 0.69 -0.01 -0.55 8.46 8.54 1x0rJ1 ARG 231 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 1x0rJ1 ARG 231 HB2 -0.05 0.06 0.08 -0.04 1.90 1.94 1x0rJ1 ARG 231 HB3 -0.04 -0.05 -0.09 -0.04 1.80 1.58 1x0rJ1 ARG 231 HG2 -0.05 -0.05 -0.02 -0.04 1.67 1.51 1x0rJ1 ARG 231 HG3 -0.08 0.23 -0.04 -0.04 1.67 1.75 1x0rJ1 ARG 231 HD2 -0.07 -0.01 -0.11 -0.04 3.22 2.98 1x0rJ1 ARG 231 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 1x0rJ1 ARG 232 H -0.01 0.66 -0.15 -0.55 8.46 8.40 1x0rJ1 ARG 232 HA -0.01 0.02 0.66 -0.75 4.34 4.25 1x0rJ1 ARG 232 HB2 0.00 -0.01 0.13 -0.04 1.90 1.99 1x0rJ1 ARG 232 HB3 0.02 0.12 0.16 -0.04 1.80 2.06 1x0rJ1 ARG 232 HG2 -0.02 -0.03 -0.24 -0.04 1.67 1.34 1x0rJ1 ARG 232 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 1x0rJ1 ARG 232 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 1x0rJ1 ARG 232 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1x0rJ1 ALA 233 H -0.00 0.47 -0.16 -0.55 8.40 8.16 1x0rJ1 ALA 233 HA -0.02 -0.05 0.42 -0.75 4.34 3.92 1x0rJ1 ALA 233 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.42 1x0rJ1 ALA 234 H -0.01 0.41 -0.34 -0.55 8.40 7.91 1x0rJ1 ALA 234 HA -0.01 0.00 0.32 -0.75 4.34 3.90 1x0rJ1 ALA 234 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1x0rJ1 GLU 235 H -0.01 0.36 -0.31 -0.55 8.60 8.09 1x0rJ1 GLU 235 HA -0.01 -0.05 0.55 -0.75 4.29 4.02 1x0rJ1 GLU 235 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 1x0rJ1 GLU 235 HB3 -0.01 0.04 0.14 -0.04 1.99 2.12 1x0rJ1 GLU 235 HG2 -0.00 0.16 -0.35 -0.04 2.34 2.11 1x0rJ1 GLU 235 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1x0rJ1 LYS 236 H -0.00 0.06 0.17 -0.55 8.42 8.10 1x0rJ1 LYS 236 HA 0.01 0.16 0.68 -0.75 4.32 4.41 1x0rJ1 LYS 236 HB2 0.01 -0.01 0.12 -0.04 1.87 1.94 1x0rJ1 LYS 236 HB3 0.01 -0.06 0.07 -0.04 1.79 1.76 1x0rJ1 LYS 236 HG2 0.02 0.23 -0.14 -0.04 1.46 1.53 1x0rJ1 LYS 236 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 1x0rJ1 LYS 236 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1x0rJ1 LYS 236 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1x0rJ1 LYS 236 HE2 0.03 0.01 -0.01 -0.04 2.99 2.99 1x0rJ1 LYS 236 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1x0rJ1 PRO 237 HA 0.01 0.04 0.43 -0.51 4.44 4.40 1x0rJ1 PRO 237 HB2 0.02 0.06 -0.06 -0.04 2.28 2.26 1x0rJ1 PRO 237 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1x0rJ1 PRO 237 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 1x0rJ1 PRO 237 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1x0rJ1 PRO 237 HD2 0.02 0.02 0.23 -0.04 3.68 3.90 1x0rJ1 PRO 237 HD3 0.01 0.37 0.23 -0.04 3.65 4.22 1x0rJ1 ALA 238 H 0.00 0.10 0.17 -0.55 8.40 8.13 1x0rJ1 ALA 238 HA 0.01 0.09 0.45 -0.75 4.34 4.13 1x0rJ1 ALA 238 HB3 -0.00 0.00 0.13 -0.04 1.41 1.49 1x0rJ1 LYS 239 H 0.01 0.17 -0.09 -0.55 8.42 7.95 1x0rJ1 LYS 239 HA -0.00 0.20 0.97 -0.75 4.32 4.74 1x0rJ1 LYS 239 HB2 -0.01 -0.00 -0.28 -0.04 1.87 1.54 1x0rJ1 LYS 239 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 1x0rJ1 LYS 239 HG2 -0.05 0.06 -0.16 -0.04 1.46 1.27 1x0rJ1 LYS 239 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 1x0rJ1 LYS 239 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.54 1x0rJ1 LYS 239 HD3 -0.03 0.00 -0.11 -0.04 1.68 1.50 1x0rJ1 LYS 239 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.83 1x0rJ1 LYS 239 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1x0rJ1 LEU 240 H -0.01 0.15 0.15 -0.55 8.37 8.12 1x0rJ1 LEU 240 HA 0.06 0.20 0.57 -0.75 4.35 4.43 1x0rJ1 LEU 240 HB2 0.19 -0.06 0.10 -0.04 1.64 1.83 1x0rJ1 LEU 240 HB3 0.29 -0.05 0.07 -0.04 1.64 1.90 1x0rJ1 LEU 240 HG 0.13 0.04 -0.03 -0.04 1.64 1.74 1x0rJ1 LEU 240 HD13 0.23 0.01 0.00 -0.04 0.93 1.13 1x0rJ1 LEU 240 HD23 0.07 0.04 -0.19 -0.04 0.89 0.77 1x0rJ1 LEU 241 H 0.06 0.21 0.18 -0.55 8.37 8.28 1x0rJ1 LEU 241 HA -0.02 0.11 0.41 -0.75 4.35 4.10 1x0rJ1 LEU 241 HB2 0.07 -0.05 0.08 -0.04 1.64 1.69 1x0rJ1 LEU 241 HB3 0.03 0.16 0.06 -0.04 1.64 1.86 1x0rJ1 LEU 241 HG 0.03 -0.03 0.10 -0.04 1.64 1.69 1x0rJ1 LEU 241 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1x0rJ1 LEU 241 HD23 -0.00 0.05 -0.01 -0.04 0.89 0.89 1x0rJ1 TYR 242 H 0.25 0.05 -0.27 -0.55 8.29 7.76 1x0rJ1 TYR 242 HA 0.04 0.15 0.32 -0.75 4.56 4.32 1x0rJ1 TYR 242 HB2 0.06 0.04 0.08 -0.04 3.06 3.20 1x0rJ1 TYR 242 HB3 0.05 -0.03 0.08 -0.04 2.98 3.04 1x0rJ1 TYR 242 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.04 1x0rJ1 TYR 242 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1x0rJ1 GLU 243 H -0.57 0.22 -0.43 -0.55 8.60 7.27 1x0rJ1 GLU 243 HA -0.89 0.02 0.25 -0.75 4.29 2.92 1x0rJ1 GLU 243 HB2 -0.27 0.28 0.19 -0.04 2.09 2.25 1x0rJ1 GLU 243 HB3 -0.24 0.02 -0.02 -0.04 1.99 1.71 1x0rJ1 GLU 243 HG2 -0.23 0.02 0.05 -0.04 2.34 2.15 1x0rJ1 GLU 243 HG3 -0.72 -0.06 0.06 -0.04 2.34 1.57 1x0rJ1 GLU 244 H -0.16 0.20 -0.07 -0.55 8.60 8.02 1x0rJ1 GLU 244 HA -0.09 0.07 0.49 -0.75 4.29 4.01 1x0rJ1 GLU 244 HB2 -0.08 -0.08 0.05 -0.04 2.09 1.94 1x0rJ1 GLU 244 HB3 -0.07 0.10 0.01 -0.04 1.99 1.99 1x0rJ1 GLU 244 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.22 1x0rJ1 GLU 244 HG3 -0.05 0.00 0.03 -0.04 2.34 2.28 1x0rJ1 ALA 245 H -0.11 0.10 -0.91 -0.55 8.40 6.94 1x0rJ1 ALA 245 HA -0.05 0.20 0.56 -0.75 4.34 4.30 1x0rJ1 ALA 245 HB3 0.02 0.04 0.16 -0.04 1.41 1.58