============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 4 0.900 36.046 65.360 18.479 -99.200 -91.000 PHE 6 1.000 37.740 60.271 20.472 -99.200 -91.000 PHE 15 1.000 49.891 45.640 22.393 -99.200 -91.000 HIS 17 0.900 54.062 43.450 24.399 -99.200 -91.000 TYR 22 0.840 49.051 51.376 22.056 -99.200 -91.000 HIS 32 0.900 56.200 49.729 12.812 -99.200 -91.000 TRP 49 1.040 50.536 49.801 6.545 -99.200 -91.000 TRP6 49 1.020 49.435 50.528 4.594 -99.200 -91.000 PHE 51 1.000 46.843 53.642 10.003 -99.200 -91.000 HIS 58 0.900 47.544 51.923 25.478 -99.200 -91.000 TYR 66 0.840 29.298 58.798 28.760 -99.200 -91.000 TYR 81 0.840 24.658 73.225 19.097 -99.200 -91.000 TYR 88 0.840 34.474 50.412 10.532 -99.200 -91.000 TYR 97 0.840 33.500 45.618 27.929 -99.200 -91.000 TYR 106 0.840 26.773 52.743 38.191 -99.200 -91.000 HIS 108 0.900 34.122 46.443 34.581 -99.200 -91.000 PHE 120 1.000 15.708 60.559 31.619 -99.200 -91.000 HIS 129 0.900 16.129 75.636 30.596 -99.200 -91.000 TYR 137 0.840 18.145 49.033 20.794 -99.200 -91.000 TYR 141 0.840 20.452 39.834 9.420 -99.200 -91.000 PHE 146 1.000 14.393 42.788 10.812 -99.200 -91.000 TYR 154 0.840 7.564 36.507 19.079 -99.200 -91.000 PHE 172 1.000 12.533 62.899 12.649 -99.200 -91.000 HIS 179 0.900 8.336 52.492 22.874 -99.200 -91.000 PHE 188 1.000 19.189 53.722 33.401 -99.200 -91.000 PHE 192 1.000 16.500 43.218 31.049 -99.200 -91.000 HIS 203 0.900 19.061 32.764 19.872 -99.200 -91.000 HIS 213 0.900 24.907 47.950 9.658 -99.200 -91.000 PHE 216 1.000 18.071 53.420 23.267 -99.200 -91.000 TYR 219 0.840 13.513 59.756 18.468 -99.200 -91.000 HIS 223 0.900 8.667 73.403 26.426 -99.200 -91.000 TYR 225 0.840 8.983 76.770 22.683 -99.200 -91.000 TYR 240 0.840 33.493 47.477 4.389 -99.200 -91.000 PHE 247 1.000 26.019 50.941 -1.336 -99.200 -91.000 PHE 260 1.000 23.840 60.937 2.482 -99.200 -91.000 HIS 267 0.900 16.723 57.339 3.219 -99.200 -91.000 TYR 286 0.840 39.985 40.427 18.097 -99.200 -91.000 PHE 301 1.000 34.772 53.604 8.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nwnA1 LYS 5 HA -0.04 -0.08 0.24 -0.75 4.32 3.69 3nwnA1 LYS 5 HB2 -0.13 0.01 0.05 -0.04 1.87 1.76 3nwnA1 LYS 5 HB3 -0.07 -0.04 0.07 -0.04 1.79 1.71 3nwnA1 LYS 5 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 3nwnA1 LYS 5 HG3 -0.42 0.04 -0.19 -0.04 1.46 0.84 3nwnA1 LYS 5 HD2 -0.12 -0.04 0.03 -0.04 1.69 1.52 3nwnA1 LYS 5 HD3 -0.18 -0.04 0.01 -0.04 1.68 1.43 3nwnA1 LYS 5 HE2 -0.67 0.12 0.07 -0.04 2.99 2.47 3nwnA1 LYS 5 HE3 -0.26 0.02 0.05 -0.04 2.99 2.76 3nwnA1 LYS 6 H -0.04 0.08 0.15 -0.55 8.42 8.06 3nwnA1 LYS 6 HA 0.03 0.10 0.40 -0.75 4.32 4.10 3nwnA1 LYS 6 HB2 -0.01 -0.03 0.19 -0.04 1.87 1.98 3nwnA1 LYS 6 HB3 0.01 0.18 0.14 -0.04 1.79 2.07 3nwnA1 LYS 6 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.37 3nwnA1 LYS 6 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 3nwnA1 LYS 6 HD2 0.00 -0.05 0.07 -0.04 1.69 1.68 3nwnA1 LYS 6 HD3 0.02 0.22 0.14 -0.04 1.68 2.01 3nwnA1 LYS 6 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 3nwnA1 LYS 6 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 3nwnA1 VAL 7 H -0.09 0.08 0.09 -0.55 8.24 7.77 3nwnA1 VAL 7 HA 0.04 0.32 1.20 -0.75 4.13 4.93 3nwnA1 VAL 7 HB -0.07 0.05 0.14 -0.04 2.12 2.20 3nwnA1 VAL 7 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.84 3nwnA1 VAL 7 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 3nwnA1 HIS 8 H 0.15 0.68 0.42 -0.55 8.41 9.12 3nwnA1 HIS 8 HA -0.13 0.15 0.87 -0.75 4.63 4.77 3nwnA1 HIS 8 HB2 0.18 -0.01 0.15 -0.04 3.26 3.55 3nwnA1 HIS 8 HB3 -0.25 -0.08 0.01 -0.04 3.20 2.84 3nwnA1 HIS 8 HD2 0.04 0.06 -0.33 -0.04 6.97 6.70 3nwnA1 HIS 8 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.67 3nwnA1 ALA 9 H -0.26 0.18 0.19 -0.55 8.40 7.96 3nwnA1 ALA 9 HA 0.01 0.23 1.02 -0.75 4.34 4.85 3nwnA1 ALA 9 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.42 3nwnA1 PHE 10 H 0.24 0.83 0.39 -0.55 8.34 9.25 3nwnA1 PHE 10 HA 0.05 0.22 1.04 -0.75 4.62 5.18 3nwnA1 PHE 10 HB2 0.03 -0.07 0.04 -0.04 3.15 3.11 3nwnA1 PHE 10 HB3 0.02 -0.00 0.01 -0.04 3.06 3.06 3nwnA1 PHE 10 HD2 0.03 0.02 -0.14 -0.04 7.28 7.14 3nwnA1 PHE 10 HE2 -0.01 0.08 -0.13 -0.04 7.38 7.28 3nwnA1 PHE 10 HZ -0.10 0.11 -0.06 -0.04 7.32 7.23 3nwnA1 VAL 11 H 0.19 0.60 0.34 -0.55 8.24 8.83 3nwnA1 VAL 11 HA 0.12 0.18 0.95 -0.75 4.13 4.63 3nwnA1 VAL 11 HB 0.12 -0.08 0.12 -0.04 2.12 2.25 3nwnA1 VAL 11 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.86 3nwnA1 VAL 11 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 3nwnA1 ARG 12 H 0.09 0.58 0.12 -0.55 8.46 8.70 3nwnA1 ARG 12 HA 0.07 0.31 1.04 -0.75 4.34 5.00 3nwnA1 ARG 12 HB2 0.04 -0.02 -0.07 -0.04 1.90 1.81 3nwnA1 ARG 12 HB3 0.05 -0.08 -0.01 -0.04 1.80 1.72 3nwnA1 ARG 12 HG2 0.04 0.08 -0.35 -0.04 1.67 1.39 3nwnA1 ARG 12 HG3 0.02 0.02 -0.02 -0.04 1.67 1.66 3nwnA1 ARG 12 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 3nwnA1 ARG 12 HD3 0.05 -0.06 -0.12 -0.04 3.22 3.05 3nwnA1 VAL 13 H 0.09 0.64 0.27 -0.55 8.24 8.69 3nwnA1 VAL 13 HA 0.11 0.20 0.75 -0.75 4.13 4.43 3nwnA1 VAL 13 HB 0.18 -0.14 0.06 -0.04 2.12 2.17 3nwnA1 VAL 13 HG13 0.26 0.06 -0.17 -0.04 0.97 1.08 3nwnA1 VAL 13 HG23 0.29 0.02 -0.16 -0.04 0.95 1.06 3nwnA1 LYS 14 H 0.03 0.63 0.37 -0.55 8.42 8.90 3nwnA1 LYS 14 HA -0.03 0.12 0.68 -0.75 4.32 4.33 3nwnA1 LYS 14 HB2 -0.16 0.33 0.17 -0.04 1.87 2.17 3nwnA1 LYS 14 HB3 -0.15 -0.25 0.25 -0.04 1.79 1.59 3nwnA1 LYS 14 HG2 -0.10 0.17 -0.11 -0.04 1.46 1.39 3nwnA1 LYS 14 HG3 -0.16 -0.03 0.05 -0.04 1.46 1.28 3nwnA1 LYS 14 HD2 -0.48 0.12 0.02 -0.04 1.69 1.31 3nwnA1 LYS 14 HD3 -0.48 -0.19 0.02 -0.04 1.68 0.98 3nwnA1 LYS 14 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.85 3nwnA1 LYS 14 HE3 -0.17 -0.04 -0.00 -0.04 2.99 2.74 3nwnA1 PRO 15 HA 0.02 0.05 0.50 -0.51 4.44 4.50 3nwnA1 PRO 15 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.17 3nwnA1 PRO 15 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 3nwnA1 PRO 15 HG2 -0.06 0.05 0.06 -0.04 2.03 2.04 3nwnA1 PRO 15 HG3 -0.02 -0.02 0.11 -0.04 2.03 2.06 3nwnA1 PRO 15 HD2 -0.09 0.07 0.21 -0.04 3.68 3.83 3nwnA1 PRO 15 HD3 -0.03 0.26 0.33 -0.04 3.65 4.17 3nwnA1 THR 16 H 0.04 0.30 0.16 -0.55 8.28 8.23 3nwnA1 THR 16 HA 0.04 0.13 0.73 -0.75 4.39 4.53 3nwnA1 THR 16 HB 0.11 0.11 -0.37 -0.04 4.32 4.14 3nwnA1 THR 16 HG23 0.20 0.01 -0.24 -0.04 1.22 1.14 3nwnA1 ASP 17 H 0.04 0.18 0.13 -0.55 8.40 8.21 3nwnA1 ASP 17 HA 0.06 0.17 0.71 -0.75 4.63 4.81 3nwnA1 ASP 17 HB2 0.04 -0.03 0.14 -0.04 2.71 2.81 3nwnA1 ASP 17 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 3nwnA1 ASP 18 H 0.07 -0.01 -0.20 -0.55 8.40 7.72 3nwnA1 ASP 18 HA 0.08 0.26 0.75 -0.75 4.63 4.97 3nwnA1 ASP 18 HB2 0.04 0.02 -0.01 -0.04 2.71 2.72 3nwnA1 ASP 18 HB3 0.04 -0.07 0.13 -0.04 2.70 2.76 3nwnA1 PHE 19 H 0.14 0.27 -0.28 -0.55 8.34 7.92 3nwnA1 PHE 19 HA -0.09 0.13 0.39 -0.75 4.62 4.29 3nwnA1 PHE 19 HB2 -0.12 0.06 0.06 -0.04 3.15 3.11 3nwnA1 PHE 19 HB3 -0.60 -0.00 0.05 -0.04 3.06 2.47 3nwnA1 PHE 19 HD2 -0.43 -0.06 -0.02 -0.04 7.28 6.73 3nwnA1 PHE 19 HE2 -0.05 0.06 -0.02 -0.04 7.38 7.32 3nwnA1 PHE 19 HZ -0.42 0.04 -0.11 -0.04 7.32 6.79 3nwnA1 ALA 20 H -0.98 0.62 0.26 -0.55 8.40 7.75 3nwnA1 ALA 20 HA -0.26 0.08 0.54 -0.75 4.34 3.95 3nwnA1 ALA 20 HB3 -0.31 -0.02 0.08 -0.04 1.41 1.12 3nwnA1 HIS 21 H -0.22 0.44 0.06 -0.55 8.41 8.15 3nwnA1 HIS 21 HA -0.00 0.00 0.18 -0.75 4.63 4.06 3nwnA1 HIS 21 HB2 0.02 0.00 0.10 -0.04 3.26 3.34 3nwnA1 HIS 21 HB3 0.08 0.00 0.00 -0.04 3.20 3.24 3nwnA1 HIS 21 HD2 0.07 0.00 0.10 -0.04 6.97 7.09 3nwnA1 HIS 21 HE1 0.15 0.00 0.02 -0.04 7.75 7.88 3nwnA1 GLU 22 H 0.01 0.05 -0.15 -0.55 8.60 7.96 3nwnA1 GLU 22 HA 0.02 0.14 0.44 -0.75 4.29 4.14 3nwnA1 MET 23 H -0.11 0.19 -0.29 -0.55 8.47 7.71 3nwnA1 MET 23 HA 0.09 0.29 0.67 -0.75 4.52 4.81 3nwnA1 MET 23 HB2 -0.11 -0.05 0.03 -0.04 2.15 1.98 3nwnA1 MET 23 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 3nwnA1 MET 23 HG2 0.01 0.26 -0.06 -0.04 2.63 2.80 3nwnA1 MET 23 HG3 -0.03 -0.20 -0.14 -0.04 2.56 2.16 3nwnA1 MET 23 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 3nwnA1 ILE 24 H -0.21 0.41 0.03 -0.55 8.25 7.93 3nwnA1 ILE 24 HA -0.08 0.28 1.00 -0.75 4.18 4.63 3nwnA1 ILE 24 HB -0.55 -0.05 0.07 -0.04 1.89 1.31 3nwnA1 ILE 24 HG12 -0.10 0.08 -0.18 -0.04 1.49 1.25 3nwnA1 ILE 24 HG13 -0.27 -0.09 -0.22 -0.04 1.21 0.59 3nwnA1 ILE 24 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.60 3nwnA1 ILE 24 HD13 -0.16 0.00 -0.14 -0.04 0.88 0.54 3nwnA1 ARG 25 H -0.06 0.66 0.25 -0.55 8.46 8.76 3nwnA1 ARG 25 HA -0.14 0.14 0.96 -0.75 4.34 4.55 3nwnA1 TYR 26 H -0.15 0.17 0.12 -0.55 8.29 7.89 3nwnA1 TYR 26 HA 0.08 0.15 0.68 -0.75 4.56 4.71 3nwnA1 TYR 26 HB2 0.01 -0.01 0.10 -0.04 3.06 3.11 3nwnA1 TYR 26 HB3 0.07 0.11 0.03 -0.04 2.98 3.15 3nwnA1 TYR 26 HD2 -0.15 0.06 -0.04 -0.04 7.15 6.98 3nwnA1 TYR 26 HE2 -0.35 -0.01 -0.12 -0.04 6.85 6.33 3nwnA1 GLY 27 H 0.20 0.55 0.14 -0.55 8.43 8.77 3nwnA1 GLY 27 HA2 0.11 0.10 0.43 -0.51 4.01 4.13 3nwnA1 GLY 27 HA3 0.11 -0.07 0.33 -0.51 4.01 3.87 3nwnA1 ASP 28 H 0.08 0.16 0.18 -0.55 8.40 8.27 3nwnA1 ASP 28 HA 0.08 0.15 0.48 -0.75 4.63 4.58 3nwnA1 ASP 28 HB2 0.05 -0.04 0.14 -0.04 2.71 2.82 3nwnA1 ASP 28 HB3 0.05 0.06 0.04 -0.04 2.70 2.80 3nwnA1 ASP 29 H 0.06 -0.00 -0.15 -0.55 8.40 7.77 3nwnA1 ASP 29 HA 0.04 0.16 0.31 -0.75 4.63 4.39 3nwnA1 ASP 29 HB2 0.04 0.13 0.10 -0.04 2.71 2.94 3nwnA1 ASP 29 HB3 0.04 0.03 0.09 -0.04 2.70 2.81 3nwnA1 LYS 30 H 0.09 0.29 -0.75 -0.55 8.42 7.50 3nwnA1 LYS 30 HA 0.09 0.06 0.28 -0.75 4.32 4.00 3nwnA1 LYS 30 HB2 0.05 0.20 0.11 -0.04 1.87 2.19 3nwnA1 LYS 30 HB3 0.04 -0.02 0.27 -0.04 1.79 2.03 3nwnA1 LYS 30 HG2 0.06 -0.01 0.05 -0.04 1.46 1.52 3nwnA1 LYS 30 HG3 0.05 0.13 -0.13 -0.04 1.46 1.46 3nwnA1 LYS 30 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 3nwnA1 LYS 30 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.68 3nwnA1 LYS 30 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 3nwnA1 LYS 30 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 3nwnA1 ARG 31 H 0.08 -0.21 -0.38 -0.55 8.46 7.40 3nwnA1 ARG 31 HA 0.07 0.07 0.61 -0.75 4.34 4.34 3nwnA1 ARG 31 HB2 0.05 -0.14 -0.09 -0.04 1.90 1.68 3nwnA1 ARG 31 HB3 0.03 0.32 0.03 -0.04 1.80 2.14 3nwnA1 ARG 31 HG2 0.04 0.16 -0.30 -0.04 1.67 1.53 3nwnA1 ARG 31 HG3 0.05 0.13 -0.31 -0.04 1.67 1.50 3nwnA1 SER 32 H 0.10 -0.15 0.09 -0.55 8.46 7.96 3nwnA1 SER 32 HA 0.12 0.42 1.06 -0.75 4.49 5.34 3nwnA1 SER 32 HB2 0.10 -0.23 0.13 -0.04 3.95 3.90 3nwnA1 SER 32 HB3 0.10 0.07 0.05 -0.04 3.93 4.11 3nwnA1 ILE 33 H 0.18 0.71 0.37 -0.55 8.25 8.96 3nwnA1 ILE 33 HA 0.18 0.19 0.74 -0.75 4.18 4.54 3nwnA1 ILE 33 HB 0.26 0.03 -0.20 -0.04 1.89 1.93 3nwnA1 ILE 33 HG12 0.13 0.02 -0.27 -0.04 1.49 1.34 3nwnA1 ILE 33 HG13 0.12 -0.00 -0.11 -0.04 1.21 1.18 3nwnA1 ILE 33 HG23 0.20 0.00 -0.11 -0.04 0.93 0.98 3nwnA1 ILE 33 HD13 0.20 -0.02 -0.17 -0.04 0.88 0.86 3nwnA1 ASP 34 H 0.07 0.61 0.33 -0.55 8.40 8.87 3nwnA1 ASP 34 HA 0.05 0.24 1.13 -0.75 4.63 5.29 3nwnA1 ASP 34 HB2 0.07 0.01 0.10 -0.04 2.71 2.86 3nwnA1 ASP 34 HB3 -0.14 0.04 -0.07 -0.04 2.70 2.49 3nwnA1 ILE 35 H -0.01 0.67 0.36 -0.55 8.25 8.72 3nwnA1 ILE 35 HA -0.04 0.36 1.04 -0.75 4.18 4.79 3nwnA1 ILE 35 HB 0.21 -0.04 0.11 -0.04 1.89 2.12 3nwnA1 ILE 35 HG12 0.25 -0.02 -0.28 -0.04 1.49 1.39 3nwnA1 ILE 35 HG13 0.09 -0.04 -0.14 -0.04 1.21 1.08 3nwnA1 ILE 35 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 3nwnA1 ILE 35 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 3nwnA1 HIS 36 H 0.05 0.69 0.28 -0.55 8.41 8.88 3nwnA1 HIS 36 HA 0.10 0.22 0.98 -0.75 4.63 5.18 3nwnA1 HIS 36 HB2 0.01 0.06 0.24 -0.04 3.26 3.54 3nwnA1 HIS 36 HB3 0.02 0.01 0.05 -0.04 3.20 3.23 3nwnA1 HIS 36 HD2 0.01 0.05 -0.25 -0.04 6.97 6.73 3nwnA1 HIS 36 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.58 3nwnA1 LEU 37 H 0.18 0.72 0.21 -0.55 8.37 8.94 3nwnA1 LEU 37 HA 0.06 -0.04 0.42 -0.75 4.35 4.04 3nwnA1 LEU 37 HB2 0.14 0.02 0.05 -0.04 1.64 1.81 3nwnA1 LEU 37 HB3 0.07 -0.01 0.06 -0.04 1.64 1.73 3nwnA1 LEU 37 HG 0.05 -0.10 -0.05 -0.04 1.64 1.50 3nwnA1 LEU 37 HD13 0.25 0.00 -0.10 -0.04 0.93 1.05 3nwnA1 LEU 37 HD23 0.14 0.01 -0.02 -0.04 0.89 0.99 3nwnA1 LYS 38 H 0.03 0.03 0.14 -0.55 8.42 8.07 3nwnA1 LYS 38 HA 0.03 0.09 0.63 -0.75 4.32 4.32 3nwnA1 LYS 38 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 3nwnA1 LYS 38 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 3nwnA1 LYS 38 HG2 0.01 -0.08 0.08 -0.04 1.46 1.43 3nwnA1 LYS 38 HG3 0.01 0.12 -0.18 -0.04 1.46 1.37 3nwnA1 LYS 38 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 3nwnA1 LYS 38 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3nwnA1 LYS 38 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3nwnA1 LYS 38 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3nwnA1 LYS 39 H 0.02 0.11 0.11 -0.55 8.42 8.10 3nwnA1 LYS 39 HA 0.03 0.04 0.42 -0.75 4.32 4.06 3nwnA1 LYS 39 HB2 0.01 -0.06 0.08 -0.04 1.87 1.85 3nwnA1 LYS 39 HB3 0.01 0.11 0.00 -0.04 1.79 1.87 3nwnA1 LYS 39 HG2 0.02 -0.00 0.07 -0.04 1.46 1.50 3nwnA1 LYS 39 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3nwnA1 LYS 39 HD2 0.01 0.07 0.08 -0.04 1.69 1.81 3nwnA1 LYS 39 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3nwnA1 LYS 39 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 3nwnA1 LYS 39 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 3nwnA1 ASP 40 H 0.02 0.11 0.12 -0.55 8.40 8.10 3nwnA1 ASP 40 HA 0.01 0.06 0.55 -0.75 4.63 4.50 3nwnA1 ASP 40 HB2 0.02 0.10 0.08 -0.04 2.71 2.87 3nwnA1 ASP 40 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.64 3nwnA1 ILE 41 H 0.00 0.10 0.15 -0.55 8.25 7.96 3nwnA1 ILE 41 HA 0.00 0.19 0.51 -0.75 4.18 4.13 3nwnA1 ILE 41 HB 0.00 0.02 0.08 -0.04 1.89 1.96 3nwnA1 ILE 41 HG12 0.00 -0.09 0.08 -0.04 1.49 1.45 3nwnA1 ILE 41 HG13 0.00 -0.01 -0.19 -0.04 1.21 0.97 3nwnA1 ILE 41 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 3nwnA1 ILE 41 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 3nwnA1 ARG 42 H 0.00 0.00 -0.11 -0.55 8.46 7.80 3nwnA1 ARG 42 HA 0.00 0.10 0.49 -0.75 4.34 4.18 3nwnA1 ARG 42 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 3nwnA1 ARG 42 HB3 0.00 -0.03 0.02 -0.04 1.80 1.76 3nwnA1 ARG 42 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 3nwnA1 ARG 42 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 3nwnA1 ARG 42 HD2 0.00 0.02 0.01 -0.04 3.22 3.20 3nwnA1 ARG 42 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 3nwnA1 ARG 43 H 0.00 0.17 0.19 -0.55 8.46 8.27 3nwnA1 ARG 43 HA 0.00 0.14 0.33 -0.75 4.34 4.06 3nwnA1 ARG 43 HB2 -0.00 -0.05 0.16 -0.04 1.90 1.97 3nwnA1 ARG 43 HB3 -0.00 0.06 0.02 -0.04 1.80 1.83 3nwnA1 ARG 43 HG2 -0.00 0.04 0.05 -0.04 1.67 1.71 3nwnA1 ARG 43 HG3 -0.00 0.04 0.10 -0.04 1.67 1.77 3nwnA1 ARG 43 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 3nwnA1 ARG 43 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 3nwnA1 GLY 44 H 0.00 0.05 -0.13 -0.55 8.43 7.81 3nwnA1 GLY 44 HA2 0.00 0.12 0.33 -0.51 4.01 3.96 3nwnA1 GLY 44 HA3 0.00 0.02 0.24 -0.51 4.01 3.77 3nwnA1 VAL 45 H 0.00 0.10 -0.51 -0.55 8.24 7.28 3nwnA1 VAL 45 HA 0.01 0.14 0.44 -0.75 4.13 3.97 3nwnA1 VAL 45 HB 0.01 0.01 0.08 -0.04 2.12 2.18 3nwnA1 VAL 45 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 3nwnA1 VAL 45 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 3nwnA1 VAL 46 H 0.01 0.54 -0.01 -0.55 8.24 8.23 3nwnA1 VAL 46 HA 0.01 -0.08 0.18 -0.75 4.13 3.48 3nwnA1 VAL 46 HB 0.01 0.23 0.01 -0.04 2.12 2.32 3nwnA1 VAL 46 HG13 0.00 0.02 -0.05 -0.04 0.97 0.91 3nwnA1 VAL 46 HG23 0.00 -0.04 -0.02 -0.04 0.95 0.85 3nwnA1 ASN 47 H -0.00 0.20 -0.38 -0.55 8.53 7.80 3nwnA1 ASN 47 HA -0.01 0.21 0.88 -0.75 4.76 5.09 3nwnA1 ASN 47 HB2 -0.01 0.04 0.03 -0.04 2.88 2.91 3nwnA1 ASN 47 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.89 3nwnA1 ASN 47 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.91 3nwnA1 ASN 47 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 3nwnA1 ASN 48 H -0.00 0.56 -0.10 -0.55 8.53 8.45 3nwnA1 ASN 48 HA -0.01 0.17 0.85 -0.75 4.76 5.01 3nwnA1 ASN 48 HB2 0.00 0.12 0.14 -0.04 2.88 3.10 3nwnA1 ASN 48 HB3 -0.00 -0.07 0.16 -0.04 2.79 2.84 3nwnA1 ASN 48 HD21 -0.00 -0.09 -0.03 -0.04 7.03 6.87 3nwnA1 ASN 48 HD22 0.00 0.28 0.09 -0.04 7.74 8.08 3nwnA1 GLN 49 H -0.00 0.23 -0.07 -0.55 8.47 8.09 3nwnA1 GLN 49 HA 0.02 0.12 0.77 -0.75 4.36 4.52 3nwnA1 GLN 49 HB2 0.03 -0.02 -0.09 -0.04 2.15 2.02 3nwnA1 GLN 49 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.94 3nwnA1 GLN 49 HG2 0.09 0.16 -0.37 -0.04 2.40 2.24 3nwnA1 GLN 49 HG3 0.09 -0.02 0.01 -0.04 2.39 2.42 3nwnA1 GLN 49 HE21 0.04 -0.07 -0.03 -0.04 6.97 6.87 3nwnA1 GLN 49 HE22 0.06 0.04 -0.03 -0.04 7.69 7.72 3nwnA1 GLN 50 H 0.01 0.15 0.15 -0.55 8.47 8.23 3nwnA1 GLN 50 HA -0.15 0.06 0.63 -0.75 4.36 4.15 3nwnA1 GLN 50 HB2 -0.27 0.04 0.11 -0.04 2.15 1.99 3nwnA1 GLN 50 HB3 -0.17 -0.02 0.13 -0.04 2.02 1.92 3nwnA1 GLN 50 HG2 -1.27 -0.04 -0.27 -0.04 2.40 0.77 3nwnA1 GLN 50 HG3 -0.61 -0.03 0.10 -0.04 2.39 1.80 3nwnA1 GLN 50 HE21 -0.94 -0.07 0.07 -0.04 6.97 5.99 3nwnA1 GLN 50 HE22 -1.08 0.55 0.21 -0.04 7.69 7.32 3nwnA1 THR 51 H -0.08 0.13 0.21 -0.55 8.28 7.99 3nwnA1 THR 51 HA 0.22 0.19 0.89 -0.75 4.39 4.94 3nwnA1 THR 51 HB 0.10 0.07 0.00 -0.04 4.32 4.45 3nwnA1 THR 51 HG23 0.07 -0.00 -0.27 -0.04 1.22 0.97 3nwnA1 ASP 52 H -0.25 0.07 0.14 -0.55 8.40 7.81 3nwnA1 ASP 52 HA 0.05 0.42 1.23 -0.75 4.63 5.58 3nwnA1 ASP 52 HB2 -0.09 -0.03 0.10 -0.04 2.71 2.64 3nwnA1 ASP 52 HB3 0.03 0.05 0.02 -0.04 2.70 2.75 3nwnA1 TRP 53 H 0.08 0.72 0.40 -0.55 7.97 8.63 3nwnA1 TRP 53 HA -0.22 0.14 0.85 -0.75 4.62 4.63 3nwnA1 TRP 53 HB2 0.03 -0.07 0.05 -0.04 3.23 3.19 3nwnA1 TRP 53 HB3 -0.37 0.06 0.00 -0.04 3.23 2.88 3nwnA1 TRP 53 HD1 -0.02 0.14 -0.39 -0.04 7.22 6.91 3nwnA1 TRP 53 HE1 0.01 0.08 -0.33 -0.04 10.20 9.92 3nwnA1 TRP 53 HE3 -0.08 0.04 -0.01 -0.04 7.59 7.49 3nwnA1 TRP 53 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 3nwnA1 TRP 53 HZ3 0.02 0.03 -0.02 -0.04 7.13 7.12 3nwnA1 TRP 53 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 3nwnA1 SER 54 H -0.28 0.26 0.20 -0.55 8.46 8.09 3nwnA1 SER 54 HA -0.10 0.18 1.03 -0.75 4.49 4.85 3nwnA1 SER 54 HB2 -0.04 -0.00 0.00 -0.04 3.95 3.87 3nwnA1 SER 54 HB3 -0.07 -0.01 -0.05 -0.04 3.93 3.75 3nwnA1 PHE 55 H 0.11 0.54 0.32 -0.55 8.34 8.75 3nwnA1 PHE 55 HA 0.05 0.17 0.89 -0.75 4.62 4.98 3nwnA1 PHE 55 HB2 0.06 -0.01 0.08 -0.04 3.15 3.23 3nwnA1 PHE 55 HB3 0.04 0.06 -0.07 -0.04 3.06 3.05 3nwnA1 PHE 55 HD2 0.05 0.08 -0.15 -0.04 7.28 7.22 3nwnA1 PHE 55 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.20 3nwnA1 PHE 55 HZ -0.16 -0.01 -0.11 -0.04 7.32 7.01 3nwnA1 LYS 56 H 0.13 0.27 0.13 -0.55 8.42 8.39 3nwnA1 LYS 56 HA 0.09 0.14 0.93 -0.75 4.32 4.72 3nwnA1 LYS 56 HB2 0.04 -0.09 -0.05 -0.04 1.87 1.74 3nwnA1 LYS 56 HB3 0.04 0.03 0.14 -0.04 1.79 1.95 3nwnA1 LYS 56 HG2 0.02 0.13 -0.21 -0.04 1.46 1.36 3nwnA1 LYS 56 HG3 0.04 -0.06 -0.10 -0.04 1.46 1.29 3nwnA1 LYS 56 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.55 3nwnA1 LYS 56 HD3 0.01 0.03 -0.04 -0.04 1.68 1.65 3nwnA1 LYS 56 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3nwnA1 LYS 56 HE3 0.01 0.09 -0.05 -0.04 2.99 3.00 3nwnA1 LEU 57 H 0.05 0.74 0.22 -0.55 8.37 8.83 3nwnA1 LEU 57 HA -0.03 0.17 0.80 -0.75 4.35 4.54 3nwnA1 LEU 57 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.58 3nwnA1 LEU 57 HB3 -0.05 0.15 0.10 -0.04 1.64 1.79 3nwnA1 LEU 57 HG 0.09 -0.17 -0.63 -0.04 1.64 0.89 3nwnA1 LEU 57 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.71 3nwnA1 LEU 57 HD23 0.00 0.03 -0.25 -0.04 0.89 0.63 3nwnA1 ASP 58 H -0.25 0.66 0.40 -0.55 8.40 8.67 3nwnA1 ASP 58 HA -0.11 0.10 0.56 -0.75 4.63 4.42 3nwnA1 ASP 58 HB2 -0.86 0.03 0.11 -0.04 2.71 1.95 3nwnA1 ASP 58 HB3 -0.28 0.02 0.13 -0.04 2.70 2.53 3nwnA1 GLY 59 H -0.10 0.15 -0.03 -0.55 8.43 7.90 3nwnA1 GLY 59 HA2 0.10 0.28 0.63 -0.51 4.01 4.52 3nwnA1 GLY 59 HA3 0.31 0.03 0.29 -0.51 4.01 4.13 3nwnA1 VAL 60 H 0.10 0.70 0.20 -0.55 8.24 8.69 3nwnA1 VAL 60 HA 0.13 0.11 0.94 -0.75 4.13 4.55 3nwnA1 VAL 60 HB 0.12 -0.01 -0.12 -0.04 2.12 2.06 3nwnA1 VAL 60 HG13 0.16 -0.03 -0.27 -0.04 0.97 0.79 3nwnA1 VAL 60 HG23 0.14 0.00 -0.49 -0.04 0.95 0.56 3nwnA1 LEU 61 H 0.08 0.81 0.30 -0.55 8.37 9.01 3nwnA1 LEU 61 HA -0.10 0.17 0.89 -0.75 4.35 4.57 3nwnA1 LEU 61 HB2 0.02 0.04 0.22 -0.04 1.64 1.88 3nwnA1 LEU 61 HB3 -0.04 -0.08 -0.05 -0.04 1.64 1.42 3nwnA1 LEU 61 HG 0.02 0.06 -0.27 -0.04 1.64 1.41 3nwnA1 LEU 61 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.72 3nwnA1 LEU 61 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 3nwnA1 HIS 62 H -0.49 0.32 0.13 -0.55 8.41 7.83 3nwnA1 HIS 62 HA -0.07 0.18 0.92 -0.75 4.63 4.91 3nwnA1 HIS 62 HB2 -0.16 -0.02 0.01 -0.04 3.26 3.05 3nwnA1 HIS 62 HB3 -0.26 0.01 -0.12 -0.04 3.20 2.79 3nwnA1 HIS 62 HD2 -0.78 0.03 -0.19 -0.04 6.97 5.99 3nwnA1 HIS 62 HE1 -0.10 0.01 -0.02 -0.04 7.75 7.59 3nwnA1 ASP 63 H 0.01 0.22 0.08 -0.55 8.40 8.15 3nwnA1 ASP 63 HA -0.03 0.01 0.30 -0.75 4.63 4.16 3nwnA1 ASP 63 HB2 -0.08 0.15 0.01 -0.04 2.71 2.75 3nwnA1 ASP 63 HB3 -0.03 -0.01 0.16 -0.04 2.70 2.78 3nwnA1 ALA 64 H -0.05 0.08 -0.39 -0.55 8.40 7.49 3nwnA1 ALA 64 HA -0.07 0.11 0.60 -0.75 4.34 4.22 3nwnA1 ALA 64 HB3 -0.06 0.01 -0.11 -0.04 1.41 1.20 3nwnA1 SER 65 H -0.02 0.13 0.16 -0.55 8.46 8.18 3nwnA1 SER 65 HA 0.04 0.14 0.44 -0.75 4.49 4.35 3nwnA1 SER 65 HB2 0.03 -0.00 0.17 -0.04 3.95 4.11 3nwnA1 SER 65 HB3 0.02 0.13 0.15 -0.04 3.93 4.19 3nwnA1 GLN 66 H 0.06 0.21 0.19 -0.55 8.47 8.38 3nwnA1 GLN 66 HA -0.03 0.09 0.53 -0.75 4.36 4.19 3nwnA1 GLN 66 HB2 -0.01 0.11 0.22 -0.04 2.15 2.43 3nwnA1 GLN 66 HB3 -0.10 0.26 0.02 -0.04 2.02 2.17 3nwnA1 GLN 66 HG2 0.04 -0.14 0.11 -0.04 2.40 2.37 3nwnA1 GLN 66 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.34 3nwnA1 GLN 66 HE21 -0.89 0.30 0.01 -0.04 6.97 6.35 3nwnA1 GLN 66 HE22 -0.52 0.55 -0.04 -0.04 7.69 7.63 3nwnA1 ASP 67 H -0.01 0.09 -0.08 -0.55 8.40 7.85 3nwnA1 ASP 67 HA -0.03 0.14 0.35 -0.75 4.63 4.34 3nwnA1 ASP 67 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.66 3nwnA1 ASP 67 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 3nwnA1 LEU 68 H -0.01 0.02 -0.41 -0.55 8.37 7.43 3nwnA1 LEU 68 HA -0.03 0.10 0.34 -0.75 4.35 4.01 3nwnA1 LEU 68 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.61 3nwnA1 LEU 68 HB3 -0.03 -0.00 0.07 -0.04 1.64 1.63 3nwnA1 LEU 68 HG -0.06 0.03 -0.26 -0.04 1.64 1.31 3nwnA1 LEU 68 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 3nwnA1 LEU 68 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 3nwnA1 VAL 69 H -0.03 0.48 -0.20 -0.55 8.24 7.95 3nwnA1 VAL 69 HA -0.11 0.05 0.44 -0.75 4.13 3.75 3nwnA1 VAL 69 HB -0.03 0.10 0.09 -0.04 2.12 2.23 3nwnA1 VAL 69 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.70 3nwnA1 VAL 69 HG23 -0.03 0.06 -0.10 -0.04 0.95 0.85 3nwnA1 TYR 70 H 0.06 0.55 -0.24 -0.55 8.29 8.10 3nwnA1 TYR 70 HA -0.11 -0.02 0.29 -0.75 4.56 3.97 3nwnA1 TYR 70 HB2 -0.10 0.08 0.02 -0.04 3.06 3.02 3nwnA1 TYR 70 HB3 -0.08 0.10 0.07 -0.04 2.98 3.02 3nwnA1 TYR 70 HD2 -0.07 0.00 -0.13 -0.04 7.15 6.91 3nwnA1 TYR 70 HE2 -0.05 0.06 -0.11 -0.04 6.85 6.72 3nwnA1 GLU 71 H 0.01 0.44 -0.18 -0.55 8.60 8.33 3nwnA1 GLU 71 HA -0.08 -0.01 0.35 -0.75 4.29 3.79 3nwnA1 GLU 71 HB2 0.01 0.10 0.13 -0.04 2.09 2.29 3nwnA1 GLU 71 HB3 -0.04 0.06 0.07 -0.04 1.99 2.04 3nwnA1 GLU 71 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 3nwnA1 GLU 71 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 3nwnA1 THR 72 H -0.17 0.32 -0.42 -0.55 8.28 7.47 3nwnA1 THR 72 HA -0.15 0.08 0.29 -0.75 4.39 3.85 3nwnA1 THR 72 HB -0.28 -0.01 0.12 -0.04 4.32 4.11 3nwnA1 THR 72 HG23 -0.20 -0.01 -0.14 -0.04 1.22 0.83 3nwnA1 VAL 73 H -0.40 0.57 0.07 -0.55 8.24 7.93 3nwnA1 VAL 73 HA -0.87 0.17 0.55 -0.75 4.13 3.22 3nwnA1 VAL 73 HB -0.36 -0.02 -0.06 -0.04 2.12 1.64 3nwnA1 VAL 73 HG13 -0.91 -0.01 -0.08 -0.04 0.97 -0.07 3nwnA1 VAL 73 HG23 -0.22 0.06 -0.13 -0.04 0.95 0.61 3nwnA1 ALA 74 H -0.45 0.38 -0.02 -0.55 8.40 7.76 3nwnA1 ALA 74 HA -0.25 0.22 0.49 -0.75 4.34 4.05 3nwnA1 ALA 74 HB3 -0.58 -0.00 -0.03 -0.04 1.41 0.75 3nwnA1 LYS 75 H -0.57 0.53 0.10 -0.55 8.42 7.92 3nwnA1 LYS 75 HA -0.28 -0.01 0.22 -0.75 4.32 3.50 3nwnA1 LYS 75 HB2 -0.18 -0.05 0.01 -0.04 1.87 1.61 3nwnA1 LYS 75 HB3 -0.20 0.24 0.16 -0.04 1.79 1.95 3nwnA1 LYS 75 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 3nwnA1 LYS 75 HG3 -0.06 0.03 -0.30 -0.04 1.46 1.08 3nwnA1 LYS 75 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 3nwnA1 LYS 75 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 3nwnA1 LYS 75 HE2 0.14 -0.01 -0.05 -0.04 2.99 3.03 3nwnA1 LYS 75 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 3nwnA1 ASP 76 H -0.17 0.22 -0.26 -0.55 8.40 7.64 3nwnA1 ASP 76 HA -0.06 0.05 0.37 -0.75 4.63 4.23 3nwnA1 ASP 76 HB2 -0.09 0.02 0.03 -0.04 2.71 2.63 3nwnA1 ASP 76 HB3 -0.12 0.09 -0.05 -0.04 2.70 2.58 3nwnA1 VAL 77 H -0.12 0.23 -0.23 -0.55 8.24 7.57 3nwnA1 VAL 77 HA -0.03 0.11 0.45 -0.75 4.13 3.90 3nwnA1 VAL 77 HB -0.08 0.07 0.11 -0.04 2.12 2.19 3nwnA1 VAL 77 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 3nwnA1 VAL 77 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 3nwnA1 VAL 78 H -0.06 0.41 -0.23 -0.55 8.24 7.81 3nwnA1 VAL 78 HA 0.01 0.04 0.36 -0.75 4.13 3.78 3nwnA1 VAL 78 HB 0.03 0.12 0.03 -0.04 2.12 2.26 3nwnA1 VAL 78 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 3nwnA1 VAL 78 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 3nwnA1 SER 79 H -0.02 0.30 -0.31 -0.55 8.46 7.88 3nwnA1 SER 79 HA -0.00 0.01 0.38 -0.75 4.49 4.13 3nwnA1 SER 79 HB2 -0.02 0.12 0.18 -0.04 3.95 4.18 3nwnA1 SER 79 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.81 3nwnA1 GLN 80 H -0.00 0.63 -0.03 -0.55 8.47 8.52 3nwnA1 GLN 80 HA 0.09 0.01 0.46 -0.75 4.36 4.16 3nwnA1 GLN 80 HB2 0.01 0.14 0.11 -0.04 2.15 2.37 3nwnA1 GLN 80 HB3 0.06 -0.03 -0.01 -0.04 2.02 2.00 3nwnA1 GLN 80 HG2 -0.10 -0.06 0.02 -0.04 2.40 2.22 3nwnA1 GLN 80 HG3 -0.06 0.07 0.03 -0.04 2.39 2.39 3nwnA1 GLN 80 HE21 -0.09 0.08 -0.06 -0.04 6.97 6.86 3nwnA1 GLN 80 HE22 -0.07 -0.03 -0.09 -0.04 7.69 7.45 3nwnA1 ALA 81 H 0.04 0.27 -0.61 -0.55 8.40 7.54 3nwnA1 ALA 81 HA 0.06 0.28 0.39 -0.75 4.34 4.32 3nwnA1 ALA 81 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 3nwnA1 LEU 82 H 0.00 0.38 -0.19 -0.55 8.37 8.01 3nwnA1 LEU 82 HA -0.04 0.02 0.33 -0.75 4.35 3.90 3nwnA1 LEU 82 HB2 -0.03 0.13 0.07 -0.04 1.64 1.77 3nwnA1 LEU 82 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.48 3nwnA1 LEU 82 HG -0.07 -0.04 -0.08 -0.04 1.64 1.41 3nwnA1 LEU 82 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 3nwnA1 LEU 82 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 3nwnA1 ASP 83 H 0.05 0.24 -0.62 -0.55 8.40 7.52 3nwnA1 ASP 83 HA -0.03 0.10 0.57 -0.75 4.63 4.52 3nwnA1 ASP 83 HB2 0.25 0.14 0.07 -0.04 2.71 3.12 3nwnA1 ASP 83 HB3 0.16 -0.04 0.08 -0.04 2.70 2.86 3nwnA1 GLY 84 H -0.02 0.38 -0.42 -0.55 8.43 7.83 3nwnA1 GLY 84 HA2 -0.08 0.02 0.05 -0.51 4.01 3.49 3nwnA1 GLY 84 HA3 -0.22 0.10 0.71 -0.51 4.01 4.09 3nwnA1 TYR 85 H 0.08 0.40 0.02 -0.55 8.29 8.25 3nwnA1 TYR 85 HA 0.00 0.11 0.81 -0.75 4.56 4.74 3nwnA1 TYR 85 HB2 -0.00 -0.04 -0.09 -0.04 3.06 2.89 3nwnA1 TYR 85 HB3 0.00 0.03 -0.06 -0.04 2.98 2.91 3nwnA1 TYR 85 HD2 0.00 0.11 -0.03 -0.04 7.15 7.18 3nwnA1 TYR 85 HE2 0.00 -0.04 -0.06 -0.04 6.85 6.72 3nwnA1 ASN 86 H 0.07 0.19 0.21 -0.55 8.53 8.46 3nwnA1 ASN 86 HA 0.02 0.09 0.63 -0.75 4.76 4.75 3nwnA1 ASN 86 HB2 0.02 0.22 0.28 -0.04 2.88 3.35 3nwnA1 ASN 86 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.79 3nwnA1 ASN 86 HD21 -0.02 0.01 0.07 -0.04 7.03 7.05 3nwnA1 ASN 86 HD22 -0.03 0.07 0.07 -0.04 7.74 7.81 3nwnA1 GLY 87 H 0.00 0.56 0.50 -0.55 8.43 8.95 3nwnA1 GLY 87 HA2 0.03 0.23 1.04 -0.51 4.01 4.80 3nwnA1 GLY 87 HA3 0.02 -0.00 0.36 -0.51 4.01 3.88 3nwnA1 THR 88 H 0.03 0.85 0.34 -0.55 8.28 8.95 3nwnA1 THR 88 HA 0.02 0.19 1.01 -0.75 4.39 4.84 3nwnA1 THR 88 HB 0.03 0.06 0.10 -0.04 4.32 4.47 3nwnA1 THR 88 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 3nwnA1 ILE 89 H 0.03 0.66 0.38 -0.55 8.25 8.77 3nwnA1 ILE 89 HA 0.05 0.32 1.07 -0.75 4.18 4.87 3nwnA1 ILE 89 HB 0.02 -0.10 0.16 -0.04 1.89 1.93 3nwnA1 ILE 89 HG12 -0.01 0.14 -0.02 -0.04 1.49 1.56 3nwnA1 ILE 89 HG13 0.00 -0.03 -0.28 -0.04 1.21 0.86 3nwnA1 ILE 89 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 3nwnA1 ILE 89 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 3nwnA1 MET 90 H 0.08 0.71 0.35 -0.55 8.47 9.07 3nwnA1 MET 90 HA 0.09 0.16 1.01 -0.75 4.52 5.03 3nwnA1 MET 90 HB2 0.10 0.05 -0.10 -0.04 2.15 2.16 3nwnA1 MET 90 HB3 0.13 -0.04 0.10 -0.04 2.03 2.18 3nwnA1 MET 90 HG2 0.15 -0.03 -0.18 -0.04 2.63 2.53 3nwnA1 MET 90 HG3 0.10 -0.04 -0.05 -0.04 2.56 2.53 3nwnA1 MET 90 HE3 0.17 0.01 -0.12 -0.04 2.10 2.11 3nwnA1 CYS 91 H 0.09 0.70 0.43 -0.55 8.50 9.16 3nwnA1 CYS 91 HA 0.11 0.32 1.13 -0.75 4.58 5.39 3nwnA1 CYS 91 HB2 0.06 -0.02 0.32 -0.04 2.97 3.30 3nwnA1 CYS 91 HB3 0.06 -0.13 0.12 -0.04 2.97 2.97 3nwnA1 TYR 92 H 0.16 0.62 0.41 -0.55 8.29 8.93 3nwnA1 TYR 92 HA -0.03 0.12 0.78 -0.75 4.56 4.68 3nwnA1 TYR 92 HB2 -0.04 0.05 -0.19 -0.04 3.06 2.83 3nwnA1 TYR 92 HB3 -0.00 0.04 -0.03 -0.04 2.98 2.95 3nwnA1 TYR 92 HD2 -0.24 -0.01 -0.20 -0.04 7.15 6.65 3nwnA1 TYR 92 HE2 -0.42 -0.02 -0.04 -0.04 6.85 6.33 3nwnA1 GLY 93 H -0.70 0.23 0.18 -0.55 8.43 7.60 3nwnA1 GLY 93 HA2 -0.12 0.05 0.39 -0.51 4.01 3.82 3nwnA1 GLY 93 HA3 -0.03 0.32 0.86 -0.51 4.01 4.65 3nwnA1 GLN 94 H -0.01 0.23 0.16 -0.55 8.47 8.31 3nwnA1 GLN 94 HA -0.06 -0.18 0.42 -0.75 4.36 3.78 3nwnA1 GLN 94 HB2 0.01 -0.01 0.14 -0.04 2.15 2.24 3nwnA1 GLN 94 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 3nwnA1 GLN 94 HG2 0.18 -0.07 -0.00 -0.04 2.40 2.47 3nwnA1 GLN 94 HG3 0.22 0.26 -0.22 -0.04 2.39 2.60 3nwnA1 GLN 94 HE21 -0.09 -0.00 0.06 -0.04 6.97 6.90 3nwnA1 GLN 94 HE22 -0.02 0.04 0.04 -0.04 7.69 7.71 3nwnA1 THR 95 H -0.01 0.07 0.24 -0.55 8.28 8.03 3nwnA1 THR 95 HA 0.00 0.03 0.61 -0.75 4.39 4.28 3nwnA1 THR 95 HB 0.02 0.02 0.19 -0.04 4.32 4.51 3nwnA1 THR 95 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 3nwnA1 GLY 96 H 0.01 0.08 0.21 -0.55 8.43 8.18 3nwnA1 GLY 96 HA2 -0.00 0.03 0.34 -0.51 4.01 3.86 3nwnA1 GLY 96 HA3 0.17 0.20 0.57 -0.51 4.01 4.44 3nwnA1 ALA 97 H -0.05 0.51 -0.24 -0.55 8.40 8.08 3nwnA1 ALA 97 HA -0.72 0.08 0.27 -0.75 4.34 3.21 3nwnA1 ALA 97 HB3 -0.03 -0.02 -0.24 -0.04 1.41 1.08 3nwnA1 GLY 98 H -0.07 -0.11 -0.16 -0.55 8.43 7.54 3nwnA1 GLY 98 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.64 3nwnA1 GLY 98 HA3 -0.01 0.34 0.80 -0.51 4.01 4.63 3nwnA1 LYS 99 H -0.00 0.06 0.01 -0.55 8.42 7.93 3nwnA1 LYS 99 HA 0.03 0.16 0.38 -0.75 4.32 4.14 3nwnA1 LYS 99 HB2 0.01 -0.08 0.06 -0.04 1.87 1.82 3nwnA1 LYS 99 HB3 0.03 0.09 -0.04 -0.04 1.79 1.83 3nwnA1 LYS 99 HG2 0.02 0.04 -0.27 -0.04 1.46 1.21 3nwnA1 LYS 99 HG3 -0.01 -0.10 -0.17 -0.04 1.46 1.14 3nwnA1 LYS 99 HD2 -0.00 0.12 -0.22 -0.04 1.69 1.55 3nwnA1 LYS 99 HD3 -0.09 -0.06 -0.24 -0.04 1.68 1.25 3nwnA1 LYS 99 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 3nwnA1 LYS 99 HE3 -0.06 0.14 -0.37 -0.04 2.99 2.66 3nwnA1 THR 100 H 0.03 0.04 -0.10 -0.55 8.28 7.71 3nwnA1 THR 100 HA 0.03 0.13 0.41 -0.75 4.39 4.21 3nwnA1 THR 100 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 3nwnA1 THR 100 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 3nwnA1 TYR 101 H 0.13 -0.00 -0.27 -0.55 8.29 7.60 3nwnA1 TYR 101 HA -0.02 0.04 0.43 -0.75 4.56 4.25 3nwnA1 TYR 101 HB2 -0.04 -0.03 0.02 -0.04 3.06 2.97 3nwnA1 TYR 101 HB3 -0.04 0.06 0.04 -0.04 2.98 2.99 3nwnA1 TYR 101 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.97 3nwnA1 TYR 101 HE2 -0.08 -0.00 -0.01 -0.04 6.85 6.72 3nwnA1 THR 102 H 0.06 0.51 -0.25 -0.55 8.28 8.04 3nwnA1 THR 102 HA -0.11 0.07 0.40 -0.75 4.39 3.99 3nwnA1 THR 102 HB 0.02 0.05 0.12 -0.04 4.32 4.46 3nwnA1 THR 102 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 3nwnA1 MET 103 H -0.01 0.39 -0.12 -0.55 8.47 8.17 3nwnA1 MET 103 HA -0.02 0.02 0.39 -0.75 4.52 4.16 3nwnA1 MET 103 HB2 0.02 0.05 0.07 -0.04 2.15 2.25 3nwnA1 MET 103 HB3 0.02 -0.03 0.13 -0.04 2.03 2.11 3nwnA1 MET 103 HG2 0.05 0.02 -0.26 -0.04 2.63 2.41 3nwnA1 MET 103 HG3 0.01 -0.02 -0.23 -0.04 2.56 2.27 3nwnA1 MET 103 HE3 0.04 0.06 -0.10 -0.04 2.10 2.06 3nwnA1 MET 104 H -0.03 0.48 0.14 -0.55 8.47 8.52 3nwnA1 MET 104 HA -0.07 0.06 0.76 -0.75 4.52 4.51 3nwnA1 MET 104 HB2 0.01 -0.09 0.09 -0.04 2.15 2.12 3nwnA1 MET 104 HB3 -0.01 0.08 0.11 -0.04 2.03 2.17 3nwnA1 MET 104 HG2 0.02 -0.05 -0.04 -0.04 2.63 2.52 3nwnA1 MET 104 HG3 -0.01 0.11 -0.15 -0.04 2.56 2.46 3nwnA1 MET 104 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.07 3nwnA1 GLY 105 H -0.12 0.20 0.12 -0.55 8.43 8.08 3nwnA1 GLY 105 HA2 -0.49 0.04 0.44 -0.51 4.01 3.49 3nwnA1 GLY 105 HA3 -0.29 0.14 0.59 -0.51 4.01 3.94 3nwnA1 ALA 106 H -0.08 0.47 0.13 -0.55 8.40 8.37 3nwnA1 ALA 106 HA 0.09 -0.03 0.43 -0.75 4.34 4.06 3nwnA1 ALA 106 HB3 0.14 -0.01 0.01 -0.04 1.41 1.50 3nwnA1 THR 107 H 0.05 0.13 0.15 -0.55 8.28 8.05 3nwnA1 THR 107 HA 0.01 0.21 0.51 -0.75 4.39 4.37 3nwnA1 THR 107 HB 0.11 0.02 0.11 -0.04 4.32 4.51 3nwnA1 THR 107 HG23 0.04 0.05 -0.04 -0.04 1.22 1.23 3nwnA1 GLU 108 H 0.04 -0.05 -0.39 -0.55 8.60 7.65 3nwnA1 GLU 108 HA 0.01 0.23 0.73 -0.75 4.29 4.51 3nwnA1 GLU 108 HB2 0.04 -0.08 -0.07 -0.04 2.09 1.95 3nwnA1 GLU 108 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 3nwnA1 GLU 108 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 3nwnA1 GLU 108 HG3 0.04 0.19 -0.18 -0.04 2.34 2.34 3nwnA1 ASN 109 H 0.02 0.23 -0.22 -0.55 8.53 8.02 3nwnA1 ASN 109 HA 0.01 0.07 0.06 -0.75 4.76 4.15 3nwnA1 ASN 109 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.92 3nwnA1 ASN 109 HB3 0.02 0.25 0.18 -0.04 2.79 3.21 3nwnA1 ASN 109 HD21 0.28 0.02 -0.04 -0.04 7.03 7.24 3nwnA1 ASN 109 HD22 0.10 0.01 -0.23 -0.04 7.74 7.57 3nwnA1 TYR 110 H 0.08 0.20 0.03 -0.55 8.29 8.05 3nwnA1 TYR 110 HA -0.11 0.11 0.28 -0.75 4.56 4.08 3nwnA1 TYR 110 HB2 -0.10 0.03 0.11 -0.04 3.06 3.06 3nwnA1 TYR 110 HB3 -0.10 -0.05 0.11 -0.04 2.98 2.91 3nwnA1 TYR 110 HD2 -0.12 -0.02 -0.06 -0.04 7.15 6.92 3nwnA1 TYR 110 HE2 -0.09 0.01 -0.05 -0.04 6.85 6.68 3nwnA1 LYS 111 H -0.04 0.07 -0.16 -0.55 8.42 7.74 3nwnA1 LYS 111 HA -0.18 0.07 0.23 -0.75 4.32 3.70 3nwnA1 LYS 111 HB2 -0.14 -0.00 0.09 -0.04 1.87 1.77 3nwnA1 LYS 111 HB3 -0.55 -0.00 0.00 -0.04 1.79 1.20 3nwnA1 HIS 112 H -0.12 0.28 -0.30 -0.55 8.41 7.72 3nwnA1 HIS 112 HA -0.07 0.11 0.75 -0.75 4.63 4.66 3nwnA1 HIS 112 HB2 0.02 0.03 0.09 -0.04 3.26 3.36 3nwnA1 HIS 112 HB3 0.09 -0.07 0.20 -0.04 3.20 3.37 3nwnA1 HIS 112 HD2 0.05 0.00 -0.02 -0.04 6.97 6.95 3nwnA1 HIS 112 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 3nwnA1 ARG 113 H -0.17 0.45 -0.17 -0.55 8.46 8.02 3nwnA1 ARG 113 HA -0.13 0.10 0.47 -0.75 4.34 4.02 3nwnA1 ARG 113 HB2 -0.18 -0.02 0.07 -0.04 1.90 1.72 3nwnA1 ARG 113 HB3 -0.19 -0.04 0.08 -0.04 1.80 1.61 3nwnA1 ARG 113 HG2 -0.36 0.03 0.02 -0.04 1.67 1.31 3nwnA1 ARG 113 HG3 -0.28 0.06 -0.24 -0.04 1.67 1.16 3nwnA1 ARG 113 HD2 -0.31 -0.06 -0.09 -0.04 3.22 2.73 3nwnA1 ARG 113 HD3 -0.60 -0.03 0.04 -0.04 3.22 2.58 3nwnA1 GLY 114 H -0.16 0.57 0.04 -0.55 8.43 8.33 3nwnA1 GLY 114 HA2 -0.18 0.13 0.46 -0.51 4.01 3.92 3nwnA1 GLY 114 HA3 -0.16 -0.02 -0.34 -0.51 4.01 2.98 3nwnA1 ILE 115 H -0.05 0.53 0.22 -0.55 8.25 8.39 3nwnA1 ILE 115 HA 0.16 0.00 0.26 -0.75 4.18 3.85 3nwnA1 ILE 115 HB 0.01 -0.01 0.17 -0.04 1.89 2.02 3nwnA1 ILE 115 HG12 0.10 -0.07 -0.05 -0.04 1.49 1.43 3nwnA1 ILE 115 HG13 -0.00 0.24 0.06 -0.04 1.21 1.47 3nwnA1 ILE 115 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.78 3nwnA1 ILE 115 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.64 3nwnA1 LEU 116 H -0.06 0.72 0.07 -0.55 8.37 8.55 3nwnA1 LEU 116 HA -0.07 0.02 0.27 -0.75 4.35 3.81 3nwnA1 LEU 116 HB2 -0.11 -0.04 0.05 -0.04 1.64 1.50 3nwnA1 LEU 116 HB3 -0.15 0.14 0.14 -0.04 1.64 1.73 3nwnA1 LEU 116 HG -0.46 -0.00 -0.12 -0.04 1.64 1.01 3nwnA1 LEU 116 HD13 -0.74 -0.02 -0.05 -0.04 0.93 0.08 3nwnA1 LEU 116 HD23 -0.39 -0.00 -0.05 -0.04 0.89 0.40 3nwnA1 PRO 117 HA 0.05 0.00 0.45 -0.51 4.44 4.44 3nwnA1 PRO 117 HB2 -0.16 0.03 -0.12 -0.04 2.28 1.99 3nwnA1 PRO 117 HB3 -0.11 -0.01 0.05 -0.04 2.02 1.92 3nwnA1 PRO 117 HG2 -0.16 0.25 -0.07 -0.04 2.03 2.01 3nwnA1 PRO 117 HG3 -0.13 0.09 0.05 -0.04 2.03 2.00 3nwnA1 PRO 117 HD2 -0.12 0.09 -0.14 -0.04 3.68 3.48 3nwnA1 PRO 117 HD3 -0.13 0.07 0.11 -0.04 3.65 3.66 3nwnA1 ARG 118 H -0.19 0.52 -0.31 -0.55 8.46 7.93 3nwnA1 ARG 118 HA -0.25 -0.01 0.51 -0.75 4.34 3.83 3nwnA1 ARG 118 HB2 -0.75 0.14 0.03 -0.04 1.90 1.29 3nwnA1 ARG 118 HB3 -1.33 -0.08 -0.04 -0.04 1.80 0.32 3nwnA1 ARG 118 HG2 -0.43 -0.10 -0.07 -0.04 1.67 1.03 3nwnA1 ARG 118 HG3 -0.33 0.08 -0.12 -0.04 1.67 1.26 3nwnA1 ARG 118 HD2 -0.25 -0.01 -0.35 -0.04 3.22 2.57 3nwnA1 ARG 118 HD3 -0.40 -0.11 -0.12 -0.04 3.22 2.54 3nwnA1 ALA 119 H -0.05 0.63 -0.13 -0.55 8.40 8.30 3nwnA1 ALA 119 HA 0.16 0.01 0.43 -0.75 4.34 4.19 3nwnA1 ALA 119 HB3 0.09 0.05 0.07 -0.04 1.41 1.58 3nwnA1 LEU 120 H 0.02 0.46 -0.08 -0.55 8.37 8.23 3nwnA1 LEU 120 HA 0.09 0.05 0.39 -0.75 4.35 4.12 3nwnA1 LEU 120 HB2 0.15 0.11 0.09 -0.04 1.64 1.96 3nwnA1 LEU 120 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.45 3nwnA1 LEU 120 HG -0.05 0.11 -0.01 -0.04 1.64 1.65 3nwnA1 LEU 120 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 3nwnA1 LEU 120 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.97 3nwnA1 GLN 121 H 0.11 0.44 -0.34 -0.55 8.47 8.14 3nwnA1 GLN 121 HA 0.17 -0.05 0.42 -0.75 4.36 4.14 3nwnA1 GLN 121 HB2 0.29 0.02 0.09 -0.04 2.15 2.50 3nwnA1 GLN 121 HB3 0.02 0.12 0.17 -0.04 2.02 2.29 3nwnA1 GLN 121 HG2 0.08 0.01 -0.25 -0.04 2.40 2.20 3nwnA1 GLN 121 HG3 0.18 -0.08 -0.00 -0.04 2.39 2.45 3nwnA1 GLN 121 HE21 0.33 -0.02 -0.05 -0.04 6.97 7.18 3nwnA1 GLN 121 HE22 0.21 -0.04 -0.04 -0.04 7.69 7.78 3nwnA1 GLN 122 H 0.02 0.69 -0.09 -0.55 8.47 8.55 3nwnA1 GLN 122 HA 0.05 -0.02 0.49 -0.75 4.36 4.12 3nwnA1 GLN 122 HB2 0.08 0.01 0.08 -0.04 2.15 2.27 3nwnA1 GLN 122 HB3 0.10 0.10 0.13 -0.04 2.02 2.31 3nwnA1 GLN 122 HG2 0.05 0.03 -0.36 -0.04 2.40 2.08 3nwnA1 GLN 122 HG3 0.07 -0.06 -0.01 -0.04 2.39 2.34 3nwnA1 GLN 122 HE21 0.02 0.36 0.04 -0.04 6.97 7.35 3nwnA1 GLN 122 HE22 0.03 -0.02 -0.16 -0.04 7.69 7.50 3nwnA1 VAL 123 H 0.03 0.67 -0.07 -0.55 8.24 8.32 3nwnA1 VAL 123 HA -0.07 0.07 0.44 -0.75 4.13 3.81 3nwnA1 VAL 123 HB -0.14 0.04 0.10 -0.04 2.12 2.08 3nwnA1 VAL 123 HG13 -0.42 -0.01 -0.22 -0.04 0.97 0.29 3nwnA1 VAL 123 HG23 -0.04 0.07 -0.01 -0.04 0.95 0.94 3nwnA1 PHE 124 H 0.13 0.42 -0.21 -0.55 8.34 8.12 3nwnA1 PHE 124 HA -0.02 0.09 0.38 -0.75 4.62 4.31 3nwnA1 PHE 124 HB2 -0.06 0.11 0.12 -0.04 3.15 3.27 3nwnA1 PHE 124 HB3 -0.04 -0.08 0.05 -0.04 3.06 2.95 3nwnA1 PHE 124 HD2 -0.08 0.26 0.05 -0.04 7.28 7.47 3nwnA1 PHE 124 HE2 -0.06 0.11 -0.19 -0.04 7.38 7.20 3nwnA1 PHE 124 HZ -0.02 0.16 -0.19 -0.04 7.32 7.22 3nwnA1 ARG 125 H 0.10 0.41 -0.25 -0.55 8.46 8.16 3nwnA1 ARG 125 HA 0.07 -0.00 0.55 -0.75 4.34 4.20 3nwnA1 ARG 125 HB2 0.07 0.27 0.22 -0.04 1.90 2.42 3nwnA1 ARG 125 HB3 0.04 0.05 0.12 -0.04 1.80 1.98 3nwnA1 ARG 125 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.63 3nwnA1 ARG 125 HG3 0.05 -0.05 0.03 -0.04 1.67 1.66 3nwnA1 MET 126 H 0.01 0.74 0.00 -0.55 8.47 8.69 3nwnA1 MET 126 HA -0.00 -0.03 0.40 -0.75 4.52 4.13 3nwnA1 MET 126 HB2 -0.03 0.16 0.16 -0.04 2.15 2.40 3nwnA1 MET 126 HB3 -0.03 -0.02 -0.02 -0.04 2.03 1.92 3nwnA1 MET 126 HG2 0.00 -0.07 0.02 -0.04 2.63 2.54 3nwnA1 MET 126 HG3 0.01 0.06 0.05 -0.04 2.56 2.64 3nwnA1 MET 126 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 3nwnA1 ILE 127 H -0.04 0.40 -0.29 -0.55 8.25 7.78 3nwnA1 ILE 127 HA -0.04 0.05 0.39 -0.75 4.18 3.82 3nwnA1 ILE 127 HB 0.01 0.08 0.09 -0.04 1.89 2.02 3nwnA1 ILE 127 HG12 -0.11 -0.02 -0.01 -0.04 1.49 1.31 3nwnA1 ILE 127 HG13 -0.17 0.21 -0.00 -0.04 1.21 1.21 3nwnA1 ILE 127 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 3nwnA1 ILE 127 HD13 -0.31 -0.02 -0.13 -0.04 0.88 0.38 3nwnA1 GLU 128 H 0.03 0.42 -0.39 -0.55 8.60 8.11 3nwnA1 GLU 128 HA 0.03 0.06 0.56 -0.75 4.29 4.19 3nwnA1 GLU 128 HB2 0.03 0.18 0.13 -0.04 2.09 2.38 3nwnA1 GLU 128 HB3 0.02 -0.10 0.09 -0.04 1.99 1.97 3nwnA1 GLU 128 HG2 0.06 0.30 0.20 -0.04 2.34 2.86 3nwnA1 GLU 128 HG3 0.04 -0.11 0.10 -0.04 2.34 2.32 3nwnA1 GLU 129 H 0.01 0.39 -0.22 -0.55 8.60 8.23 3nwnA1 GLU 129 HA 0.01 0.06 0.62 -0.75 4.29 4.23 3nwnA1 GLU 129 HB2 -0.00 0.14 0.07 -0.04 2.09 2.26 3nwnA1 GLU 129 HB3 0.01 -0.07 0.16 -0.04 1.99 2.05 3nwnA1 GLU 129 HG2 0.01 0.13 0.01 -0.04 2.34 2.44 3nwnA1 GLU 129 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 3nwnA1 ARG 130 H 0.02 0.29 -0.80 -0.55 8.46 7.40 3nwnA1 ARG 130 HA 0.08 0.00 0.81 -0.75 4.34 4.48 3nwnA1 ARG 130 HB2 -0.03 0.00 0.10 -0.04 1.90 1.94 3nwnA1 ARG 130 HB3 0.01 0.00 0.15 -0.04 1.80 1.92 3nwnA1 ARG 130 HG2 -0.16 0.00 -0.05 -0.04 1.67 1.41 3nwnA1 ARG 130 HG3 -0.05 0.00 -0.41 -0.04 1.67 1.18 3nwnA1 ARG 130 HD2 -0.09 0.08 -0.19 -0.04 3.22 2.98 3nwnA1 ARG 130 HD3 -0.21 -0.02 -0.09 -0.04 3.22 2.87 3nwnA1 PRO 131 HA 0.02 0.16 0.34 -0.51 4.44 4.45 3nwnA1 PRO 131 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 3nwnA1 PRO 131 HB3 0.01 0.06 0.12 -0.04 2.02 2.18 3nwnA1 PRO 131 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 3nwnA1 PRO 131 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 3nwnA1 PRO 131 HD2 0.05 0.17 -0.09 -0.04 3.68 3.76 3nwnA1 PRO 131 HD3 0.03 0.23 -0.29 -0.04 3.65 3.58 3nwnA1 THR 132 H 0.04 0.06 -0.31 -0.55 8.28 7.52 3nwnA1 THR 132 HA -0.07 0.16 0.71 -0.75 4.39 4.44 3nwnA1 THR 132 HB -0.15 -0.01 0.14 -0.04 4.32 4.27 3nwnA1 THR 132 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 3nwnA1 HIS 133 H 0.08 0.43 -0.25 -0.55 8.41 8.13 3nwnA1 HIS 133 HA -0.12 0.22 0.79 -0.75 4.63 4.76 3nwnA1 HIS 133 HB2 -0.07 0.10 0.11 -0.04 3.26 3.36 3nwnA1 HIS 133 HB3 -0.12 0.01 -0.07 -0.04 3.20 2.99 3nwnA1 HIS 133 HD2 -0.09 0.03 -0.04 -0.04 6.97 6.83 3nwnA1 HIS 133 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.60 3nwnA1 ALA 134 H -0.28 0.50 0.18 -0.55 8.40 8.25 3nwnA1 ALA 134 HA -0.10 0.11 0.80 -0.75 4.34 4.40 3nwnA1 ALA 134 HB3 -0.37 -0.02 0.14 -0.04 1.41 1.11 3nwnA1 ILE 135 H -0.05 0.25 0.11 -0.55 8.25 8.01 3nwnA1 ILE 135 HA -0.07 0.32 1.12 -0.75 4.18 4.79 3nwnA1 ILE 135 HB -0.06 -0.04 0.10 -0.04 1.89 1.85 3nwnA1 ILE 135 HG12 -0.07 0.02 -0.11 -0.04 1.49 1.28 3nwnA1 ILE 135 HG13 -0.03 -0.02 -0.43 -0.04 1.21 0.69 3nwnA1 ILE 135 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 3nwnA1 ILE 135 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.71 3nwnA1 THR 136 H -0.01 0.82 0.37 -0.55 8.28 8.90 3nwnA1 THR 136 HA 0.02 0.12 0.93 -0.75 4.39 4.71 3nwnA1 THR 136 HB 0.05 -0.01 0.09 -0.04 4.32 4.41 3nwnA1 THR 136 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 3nwnA1 VAL 137 H 0.06 0.20 0.19 -0.55 8.24 8.14 3nwnA1 VAL 137 HA 0.02 0.36 1.11 -0.75 4.13 4.86 3nwnA1 VAL 137 HB 0.14 0.13 0.14 -0.04 2.12 2.48 3nwnA1 VAL 137 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.80 3nwnA1 VAL 137 HG23 -0.52 0.00 -0.20 -0.04 0.95 0.19 3nwnA1 ARG 138 H 0.14 0.70 0.40 -0.55 8.46 9.14 3nwnA1 ARG 138 HA 0.14 0.21 1.09 -0.75 4.34 5.01 3nwnA1 ARG 138 HB2 0.12 0.01 -0.00 -0.04 1.90 1.99 3nwnA1 ARG 138 HB3 0.04 -0.04 -0.10 -0.04 1.80 1.65 3nwnA1 ARG 138 HG2 0.03 -0.06 -0.21 -0.04 1.67 1.38 3nwnA1 ARG 138 HG3 0.06 -0.03 -0.50 -0.04 1.67 1.15 3nwnA1 ARG 138 HD2 -0.03 0.04 -0.17 -0.04 3.22 3.02 3nwnA1 ARG 138 HD3 -0.10 -0.02 -0.19 -0.04 3.22 2.87 3nwnA1 VAL 139 H 0.18 0.63 0.39 -0.55 8.24 8.89 3nwnA1 VAL 139 HA 0.14 0.36 1.14 -0.75 4.13 5.02 3nwnA1 VAL 139 HB -0.34 0.06 0.12 -0.04 2.12 1.91 3nwnA1 VAL 139 HG13 0.25 -0.02 -0.17 -0.04 0.97 0.99 3nwnA1 VAL 139 HG23 0.11 -0.01 -0.08 -0.04 0.95 0.93 3nwnA1 SER 140 H -0.14 0.60 0.42 -0.55 8.46 8.79 3nwnA1 SER 140 HA 0.10 0.18 0.58 -0.75 4.49 4.59 3nwnA1 SER 140 HB2 0.15 -0.06 0.10 -0.04 3.95 4.09 3nwnA1 SER 140 HB3 0.24 0.12 0.05 -0.04 3.93 4.30 3nwnA1 TYR 141 H 0.12 0.22 0.13 -0.55 8.29 8.20 3nwnA1 TYR 141 HA -0.09 0.25 0.93 -0.75 4.56 4.90 3nwnA1 TYR 141 HB2 -0.14 0.04 -0.26 -0.04 3.06 2.66 3nwnA1 TYR 141 HB3 0.03 -0.10 0.05 -0.04 2.98 2.91 3nwnA1 TYR 141 HD2 0.16 0.06 -0.11 -0.04 7.15 7.22 3nwnA1 TYR 141 HE2 0.15 -0.02 -0.22 -0.04 6.85 6.73 3nwnA1 LEU 142 H 0.27 0.58 0.27 -0.55 8.37 8.94 3nwnA1 LEU 142 HA 0.07 0.24 0.96 -0.75 4.35 4.86 3nwnA1 LEU 142 HB2 0.09 -0.03 -0.07 -0.04 1.64 1.59 3nwnA1 LEU 142 HB3 0.11 0.04 0.14 -0.04 1.64 1.89 3nwnA1 LEU 142 HG 0.10 0.06 -0.29 -0.04 1.64 1.48 3nwnA1 LEU 142 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 3nwnA1 LEU 142 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.73 3nwnA1 GLU 143 H 0.09 0.64 0.37 -0.55 8.60 9.16 3nwnA1 GLU 143 HA 0.08 0.28 0.99 -0.75 4.29 4.89 3nwnA1 GLU 143 HB2 -0.08 -0.02 0.02 -0.04 2.09 1.96 3nwnA1 GLU 143 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 3nwnA1 GLU 143 HG2 0.09 -0.00 -0.40 -0.04 2.34 1.98 3nwnA1 GLU 143 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 3nwnA1 ILE 144 H 0.18 0.85 0.32 -0.55 8.25 9.05 3nwnA1 ILE 144 HA 0.25 0.34 0.95 -0.75 4.18 4.97 3nwnA1 ILE 144 HB 0.30 -0.09 0.14 -0.04 1.89 2.21 3nwnA1 ILE 144 HG12 0.11 0.07 -0.21 -0.04 1.49 1.43 3nwnA1 ILE 144 HG13 0.14 0.04 -0.21 -0.04 1.21 1.14 3nwnA1 ILE 144 HG23 0.16 -0.04 -0.15 -0.04 0.93 0.85 3nwnA1 ILE 144 HD13 0.05 -0.03 -0.26 -0.04 0.88 0.60 3nwnA1 TYR 145 H 0.41 0.72 0.17 -0.55 8.29 9.04 3nwnA1 TYR 145 HA 0.04 0.09 0.85 -0.75 4.56 4.78 3nwnA1 TYR 145 HB2 -0.06 0.01 -0.21 -0.04 3.06 2.77 3nwnA1 TYR 145 HB3 0.17 0.05 0.02 -0.04 2.98 3.19 3nwnA1 TYR 145 HD2 -0.01 0.00 -0.17 -0.04 7.15 6.93 3nwnA1 TYR 145 HE2 -0.04 0.18 0.00 -0.04 6.85 6.94 3nwnA1 ASN 146 H -0.24 0.20 0.15 -0.55 8.53 8.08 3nwnA1 ASN 146 HA -0.13 -0.00 0.39 -0.75 4.76 4.26 3nwnA1 ASN 146 HB2 -0.55 -0.02 -0.04 -0.04 2.88 2.23 3nwnA1 ASN 146 HB3 0.04 0.18 -0.04 -0.04 2.79 2.93 3nwnA1 ASN 146 HD21 0.02 0.01 0.07 -0.04 7.03 7.09 3nwnA1 ASN 146 HD22 0.07 0.04 0.11 -0.04 7.74 7.92 3nwnA1 GLU 147 H 0.05 -0.03 -0.09 -0.55 8.60 7.98 3nwnA1 GLU 147 HA 0.04 -0.14 0.28 -0.75 4.29 3.72 3nwnA1 GLU 147 HB2 0.01 0.28 0.14 -0.04 2.09 2.48 3nwnA1 GLU 147 HB3 0.00 0.03 0.26 -0.04 1.99 2.24 3nwnA1 GLU 147 HG2 0.00 -0.06 -0.11 -0.04 2.34 2.14 3nwnA1 GLU 147 HG3 -0.01 0.11 0.05 -0.04 2.34 2.44 3nwnA1 SER 148 H 0.15 0.38 -0.45 -0.55 8.46 7.99 3nwnA1 SER 148 HA -0.06 0.19 0.95 -0.75 4.49 4.80 3nwnA1 SER 148 HB2 0.21 0.12 0.08 -0.04 3.95 4.32 3nwnA1 SER 148 HB3 -0.41 0.01 0.04 -0.04 3.93 3.53 3nwnA1 LEU 149 H -0.23 0.22 0.19 -0.55 8.37 8.00 3nwnA1 LEU 149 HA 0.03 0.19 0.96 -0.75 4.35 4.77 3nwnA1 LEU 149 HB2 -0.10 0.04 0.08 -0.04 1.64 1.62 3nwnA1 LEU 149 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 3nwnA1 LEU 149 HG -0.04 -0.00 -0.10 -0.04 1.64 1.46 3nwnA1 LEU 149 HD13 -0.02 0.03 -0.22 -0.04 0.93 0.68 3nwnA1 LEU 149 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.66 3nwnA1 PHE 150 H 0.22 0.71 0.37 -0.55 8.34 9.08 3nwnA1 PHE 150 HA 0.00 0.19 0.85 -0.75 4.62 4.90 3nwnA1 PHE 150 HB2 -0.01 -0.08 0.06 -0.04 3.15 3.08 3nwnA1 PHE 150 HB3 -0.02 0.09 -0.08 -0.04 3.06 3.01 3nwnA1 PHE 150 HD2 0.02 0.13 -0.18 -0.04 7.28 7.20 3nwnA1 PHE 150 HE2 0.08 -0.01 -0.08 -0.04 7.38 7.33 3nwnA1 PHE 150 HZ 0.07 0.02 -0.07 -0.04 7.32 7.30 3nwnA1 ASP 151 H 0.10 0.28 0.12 -0.55 8.40 8.35 3nwnA1 ASP 151 HA 0.07 0.17 0.89 -0.75 4.63 5.01 3nwnA1 ASP 151 HB2 0.05 0.10 0.06 -0.04 2.71 2.87 3nwnA1 ASP 151 HB3 0.05 0.03 0.22 -0.04 2.70 2.96 3nwnA1 LEU 152 H -0.00 0.54 0.31 -0.55 8.37 8.67 3nwnA1 LEU 152 HA -0.02 0.14 0.43 -0.75 4.35 4.15 3nwnA1 LEU 152 HB2 -0.24 -0.00 -0.01 -0.04 1.64 1.34 3nwnA1 LEU 152 HB3 -0.17 0.10 0.13 -0.04 1.64 1.65 3nwnA1 LEU 152 HG -0.19 -0.03 -0.15 -0.04 1.64 1.23 3nwnA1 LEU 152 HD13 -0.82 -0.01 -0.21 -0.04 0.93 -0.15 3nwnA1 LEU 152 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 3nwnA1 LEU 153 H 0.07 0.04 -0.28 -0.55 8.37 7.65 3nwnA1 LEU 153 HA 0.04 0.24 0.78 -0.75 4.35 4.66 3nwnA1 LEU 153 HB2 0.08 -0.02 0.03 -0.04 1.64 1.70 3nwnA1 LEU 153 HB3 -0.23 0.02 0.12 -0.04 1.64 1.51 3nwnA1 LEU 153 HG 0.13 -0.10 -0.23 -0.04 1.64 1.39 3nwnA1 LEU 153 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.62 3nwnA1 LEU 153 HD23 0.05 0.08 -0.05 -0.04 0.89 0.93 3nwnA1 SER 154 H 0.06 0.33 -0.22 -0.55 8.46 8.09 3nwnA1 SER 154 HA 0.08 0.10 0.51 -0.75 4.49 4.43 3nwnA1 SER 154 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 3nwnA1 SER 154 HB3 0.05 0.04 0.15 -0.04 3.93 4.12 3nwnA1 THR 155 H 0.02 0.13 0.14 -0.55 8.28 8.01 3nwnA1 THR 155 HA 0.03 0.14 0.34 -0.75 4.39 4.15 3nwnA1 THR 155 HB 0.00 0.02 0.10 -0.04 4.32 4.40 3nwnA1 THR 155 HG23 0.02 0.00 0.05 -0.04 1.22 1.26 3nwnA1 LEU 156 H -0.04 0.02 -0.34 -0.55 8.37 7.47 3nwnA1 LEU 156 HA -0.20 0.16 0.56 -0.75 4.35 4.12 3nwnA1 LEU 156 HB2 -0.11 0.04 -0.14 -0.04 1.64 1.39 3nwnA1 LEU 156 HB3 -0.13 -0.01 0.13 -0.04 1.64 1.59 3nwnA1 LEU 156 HG -0.43 -0.09 -0.00 -0.04 1.64 1.07 3nwnA1 LEU 156 HD13 -0.40 0.02 0.02 -0.04 0.93 0.53 3nwnA1 LEU 156 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.73 3nwnA1 PRO 157 HA 0.01 0.13 0.11 -0.51 4.44 4.17 3nwnA1 PRO 157 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 3nwnA1 PRO 157 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.95 3nwnA1 PRO 157 HG2 0.11 -0.01 -0.05 -0.04 2.03 2.04 3nwnA1 PRO 157 HG3 0.06 0.12 -0.03 -0.04 2.03 2.13 3nwnA1 PRO 157 HD2 -0.02 0.05 -0.01 -0.04 3.68 3.67 3nwnA1 PRO 157 HD3 -0.01 0.30 -0.26 -0.04 3.65 3.64 3nwnA1 TYR 158 H -0.31 0.06 -0.48 -0.55 8.29 7.02 3nwnA1 TYR 158 HA -0.01 0.19 0.79 -0.75 4.56 4.77 3nwnA1 TYR 158 HB2 -0.01 0.01 0.07 -0.04 3.06 3.09 3nwnA1 TYR 158 HB3 -0.01 -0.02 -0.11 -0.04 2.98 2.80 3nwnA1 TYR 158 HD2 0.00 0.01 -0.12 -0.04 7.15 7.00 3nwnA1 TYR 158 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 3nwnA1 VAL 159 H -0.10 0.40 -0.07 -0.55 8.24 7.93 3nwnA1 VAL 159 HA 0.07 0.16 0.81 -0.75 4.13 4.41 3nwnA1 VAL 159 HB -0.08 0.07 0.05 -0.04 2.12 2.12 3nwnA1 VAL 159 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 3nwnA1 VAL 159 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 3nwnA1 GLY 160 H 0.08 0.07 0.10 -0.55 8.43 8.14 3nwnA1 GLY 160 HA2 0.25 0.17 0.11 -0.51 4.01 4.03 3nwnA1 GLY 160 HA3 0.14 0.04 0.36 -0.51 4.01 4.04 3nwnA1 PRO 161 HA -0.12 0.25 0.37 -0.51 4.44 4.44 3nwnA1 PRO 161 HB2 -0.11 -0.00 -0.01 -0.04 2.28 2.12 3nwnA1 PRO 161 HB3 -0.15 0.03 0.14 -0.04 2.02 2.00 3nwnA1 PRO 161 HG2 -0.37 -0.01 0.10 -0.04 2.03 1.71 3nwnA1 PRO 161 HG3 -0.56 0.34 0.20 -0.04 2.03 1.97 3nwnA1 PRO 161 HD2 -0.12 0.07 0.20 -0.04 3.68 3.79 3nwnA1 PRO 161 HD3 -0.69 0.18 0.10 -0.04 3.65 3.20 3nwnA1 SER 162 H -0.02 0.03 -0.38 -0.55 8.46 7.54 3nwnA1 SER 162 HA -0.02 0.11 0.45 -0.75 4.49 4.28 3nwnA1 SER 162 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 3nwnA1 SER 162 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 3nwnA1 VAL 163 H -0.02 0.25 -0.22 -0.55 8.24 7.70 3nwnA1 VAL 163 HA -0.02 0.00 0.60 -0.75 4.13 3.96 3nwnA1 VAL 163 HB -0.03 0.00 -0.01 -0.04 2.12 2.04 3nwnA1 VAL 163 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 3nwnA1 VAL 163 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 3nwnA1 THR 164 H -0.03 0.22 -0.15 -0.55 8.28 7.77 3nwnA1 THR 164 HA -0.02 0.17 0.71 -0.75 4.39 4.49 3nwnA1 THR 164 HB -0.03 0.03 0.14 -0.04 4.32 4.42 3nwnA1 THR 164 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.18 3nwnA1 PRO 165 HA -0.06 0.03 0.62 -0.51 4.44 4.52 3nwnA1 PRO 165 HB2 -0.03 -0.03 -0.03 -0.04 2.28 2.15 3nwnA1 PRO 165 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 3nwnA1 PRO 165 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 3nwnA1 PRO 165 HG3 -0.02 0.03 0.01 -0.04 2.03 2.01 3nwnA1 PRO 165 HD2 -0.02 0.09 0.09 -0.04 3.68 3.80 3nwnA1 PRO 165 HD3 -0.03 0.14 -0.55 -0.04 3.65 3.17 3nwnA1 MET 166 H -0.06 0.16 0.27 -0.55 8.47 8.30 3nwnA1 MET 166 HA -0.02 0.37 0.89 -0.75 4.52 5.01 3nwnA1 MET 166 HB2 -0.06 -0.07 -0.01 -0.04 2.15 1.97 3nwnA1 MET 166 HB3 -0.02 -0.07 -0.18 -0.04 2.03 1.72 3nwnA1 MET 166 HG2 -0.01 -0.02 -0.36 -0.04 2.63 2.20 3nwnA1 MET 166 HG3 -0.03 0.17 -0.52 -0.04 2.56 2.13 3nwnA1 MET 166 HE3 -0.04 -0.04 -0.38 -0.04 2.10 1.60 3nwnA1 THR 167 H -0.01 0.56 0.17 -0.55 8.28 8.46 3nwnA1 THR 167 HA -0.01 0.10 0.83 -0.75 4.39 4.56 3nwnA1 THR 167 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 3nwnA1 THR 167 HG23 0.01 0.05 -0.11 -0.04 1.22 1.14 3nwnA1 ILE 168 H -0.03 0.13 0.13 -0.55 8.25 7.93 3nwnA1 ILE 168 HA -0.09 0.14 0.77 -0.75 4.18 4.25 3nwnA1 ILE 168 HB -0.28 -0.03 0.10 -0.04 1.89 1.63 3nwnA1 ILE 168 HG12 -0.12 0.04 -0.09 -0.04 1.49 1.29 3nwnA1 ILE 168 HG13 -0.06 -0.08 -0.05 -0.04 1.21 0.98 3nwnA1 ILE 168 HG23 -0.71 0.01 -0.26 -0.04 0.93 -0.07 3nwnA1 ILE 168 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 3nwnA1 VAL 169 H -0.03 0.76 0.44 -0.55 8.24 8.86 3nwnA1 VAL 169 HA 0.03 0.18 0.86 -0.75 4.13 4.45 3nwnA1 VAL 169 HB 0.04 0.02 0.08 -0.04 2.12 2.21 3nwnA1 VAL 169 HG13 0.02 0.02 -0.22 -0.04 0.97 0.74 3nwnA1 VAL 169 HG23 0.07 -0.02 -0.16 -0.04 0.95 0.80 3nwnA1 GLU 170 H 0.06 0.24 0.20 -0.55 8.60 8.56 3nwnA1 GLU 170 HA 0.09 0.31 1.04 -0.75 4.29 4.98 3nwnA1 GLU 170 HB2 0.11 -0.05 -0.21 -0.04 2.09 1.90 3nwnA1 GLU 170 HB3 0.07 -0.02 0.02 -0.04 1.99 2.02 3nwnA1 GLU 170 HG2 0.04 0.09 -0.07 -0.04 2.34 2.36 3nwnA1 GLU 170 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.18 3nwnA1 ASN 171 H 0.13 0.70 0.34 -0.55 8.53 9.16 3nwnA1 ASN 171 HA 0.05 0.17 0.50 -0.75 4.76 4.72 3nwnA1 ASN 171 HB2 0.03 0.03 0.18 -0.04 2.88 3.08 3nwnA1 ASN 171 HB3 0.04 0.08 -0.02 -0.04 2.79 2.84 3nwnA1 ASN 171 HD21 -0.17 0.01 -0.19 -0.04 7.03 6.64 3nwnA1 ASN 171 HD22 -0.01 0.01 -0.20 -0.04 7.74 7.50 3nwnA1 PRO 172 HA 0.03 0.10 0.40 -0.51 4.44 4.47 3nwnA1 PRO 172 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 3nwnA1 PRO 172 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 3nwnA1 PRO 172 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 3nwnA1 PRO 172 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 3nwnA1 PRO 172 HD2 0.02 0.10 0.19 -0.04 3.68 3.94 3nwnA1 PRO 172 HD3 0.02 0.13 0.21 -0.04 3.65 3.97 3nwnA1 GLN 173 H 0.11 -0.03 -0.57 -0.55 8.47 7.43 3nwnA1 GLN 173 HA 0.08 0.21 0.68 -0.75 4.36 4.58 3nwnA1 GLN 173 HB2 0.27 -0.04 -0.12 -0.04 2.15 2.22 3nwnA1 GLN 173 HB3 0.21 0.04 0.02 -0.04 2.02 2.26 3nwnA1 GLN 173 HG2 0.06 0.08 -0.11 -0.04 2.40 2.38 3nwnA1 GLN 173 HG3 0.05 -0.11 -0.10 -0.04 2.39 2.19 3nwnA1 GLN 173 HE21 -0.06 -0.00 -0.06 -0.04 6.97 6.80 3nwnA1 GLN 173 HE22 -0.03 -0.04 -0.06 -0.04 7.69 7.52 3nwnA1 GLY 174 H 0.12 0.46 -0.03 -0.55 8.43 8.43 3nwnA1 GLY 174 HA2 -0.03 0.06 0.25 -0.51 4.01 3.77 3nwnA1 GLY 174 HA3 -0.11 0.22 0.89 -0.51 4.01 4.50 3nwnA1 VAL 175 H -0.28 0.19 0.15 -0.55 8.24 7.75 3nwnA1 VAL 175 HA -0.05 0.29 1.02 -0.75 4.13 4.64 3nwnA1 VAL 175 HB -0.18 -0.03 0.14 -0.04 2.12 2.00 3nwnA1 VAL 175 HG13 -0.19 0.07 -0.11 -0.04 0.97 0.70 3nwnA1 VAL 175 HG23 -0.08 -0.01 -0.07 -0.04 0.95 0.76 3nwnA1 PHE 176 H 0.12 0.60 0.31 -0.55 8.34 8.82 3nwnA1 PHE 176 HA 0.03 0.19 0.77 -0.75 4.62 4.85 3nwnA1 PHE 176 HB2 -0.01 -0.03 -0.16 -0.04 3.15 2.91 3nwnA1 PHE 176 HB3 0.01 -0.06 -0.03 -0.04 3.06 2.93 3nwnA1 PHE 176 HD2 0.06 -0.00 -0.25 -0.04 7.28 7.05 3nwnA1 PHE 176 HE2 0.10 -0.04 -0.34 -0.04 7.38 7.06 3nwnA1 PHE 176 HZ 0.05 0.08 -0.23 -0.04 7.32 7.18 3nwnA1 ILE 177 H 0.20 0.22 0.03 -0.55 8.25 8.15 3nwnA1 ILE 177 HA 0.02 0.22 1.00 -0.75 4.18 4.68 3nwnA1 ILE 177 HB 0.07 -0.02 0.06 -0.04 1.89 1.95 3nwnA1 ILE 177 HG12 -0.02 0.09 -0.39 -0.04 1.49 1.13 3nwnA1 ILE 177 HG13 0.04 0.01 -0.23 -0.04 1.21 0.98 3nwnA1 ILE 177 HG23 0.01 -0.00 -0.32 -0.04 0.93 0.58 3nwnA1 ILE 177 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.70 3nwnA1 LYS 178 H 0.02 0.41 0.18 -0.55 8.42 8.48 3nwnA1 LYS 178 HA -0.00 0.01 0.60 -0.75 4.32 4.18 3nwnA1 LYS 178 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 3nwnA1 LYS 178 HB3 -0.00 0.07 0.20 -0.04 1.79 2.02 3nwnA1 LYS 178 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.28 3nwnA1 LYS 178 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.40 3nwnA1 LYS 178 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 3nwnA1 LYS 178 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 3nwnA1 LYS 178 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 3nwnA1 LYS 178 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.88 3nwnA1 GLY 179 H -0.01 0.16 0.18 -0.55 8.43 8.20 3nwnA1 GLY 179 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 3nwnA1 GLY 179 HA3 -0.01 0.31 0.61 -0.51 4.01 4.41 3nwnA1 LEU 180 H 0.01 0.47 -0.26 -0.55 8.37 8.05 3nwnA1 LEU 180 HA 0.04 -0.00 0.52 -0.75 4.35 4.15 3nwnA1 LEU 180 HB2 0.04 -0.04 -0.10 -0.04 1.64 1.50 3nwnA1 LEU 180 HB3 0.06 0.12 0.10 -0.04 1.64 1.88 3nwnA1 LEU 180 HG 0.10 0.15 -0.21 -0.04 1.64 1.63 3nwnA1 LEU 180 HD13 0.08 -0.04 -0.06 -0.04 0.93 0.87 3nwnA1 LEU 180 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.82 3nwnA1 SER 181 H 0.06 0.05 0.13 -0.55 8.46 8.15 3nwnA1 SER 181 HA -0.06 0.06 0.42 -0.75 4.49 4.16 3nwnA1 SER 181 HB2 -0.14 0.05 -0.00 -0.04 3.95 3.82 3nwnA1 SER 181 HB3 0.02 0.01 0.06 -0.04 3.93 3.99 3nwnA1 VAL 182 H -0.18 0.18 0.18 -0.55 8.24 7.87 3nwnA1 VAL 182 HA 0.04 0.29 0.84 -0.75 4.13 4.55 3nwnA1 VAL 182 HB -0.18 -0.04 0.09 -0.04 2.12 1.96 3nwnA1 VAL 182 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.40 3nwnA1 VAL 182 HG23 -0.21 0.05 -0.16 -0.04 0.95 0.58 3nwnA1 HIS 183 H 0.19 0.64 0.31 -0.55 8.41 9.01 3nwnA1 HIS 183 HA 0.01 0.11 0.84 -0.75 4.63 4.84 3nwnA1 HIS 183 HB2 0.06 -0.03 0.12 -0.04 3.26 3.37 3nwnA1 HIS 183 HB3 0.05 0.05 -0.01 -0.04 3.20 3.24 3nwnA1 HIS 183 HD2 0.03 0.22 -0.17 -0.04 6.97 7.01 3nwnA1 HIS 183 HE1 0.04 0.09 -0.02 -0.04 7.75 7.81 3nwnA1 LEU 184 H 0.05 0.16 0.19 -0.55 8.37 8.22 3nwnA1 LEU 184 HA 0.08 0.21 0.80 -0.75 4.35 4.69 3nwnA1 LEU 184 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 3nwnA1 LEU 184 HB3 0.04 -0.05 0.14 -0.04 1.64 1.74 3nwnA1 LEU 184 HG 0.07 0.06 -0.13 -0.04 1.64 1.61 3nwnA1 LEU 184 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 3nwnA1 LEU 184 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 3nwnA1 THR 185 H 0.14 0.86 0.29 -0.55 8.28 9.01 3nwnA1 THR 185 HA 0.08 0.05 0.81 -0.75 4.39 4.57 3nwnA1 THR 185 HB 0.09 -0.12 -0.07 -0.04 4.32 4.18 3nwnA1 THR 185 HG23 0.13 0.03 -0.33 -0.04 1.22 1.01 3nwnA1 SER 186 H 0.04 0.15 0.09 -0.55 8.46 8.20 3nwnA1 SER 186 HA 0.12 0.17 0.49 -0.75 4.49 4.51 3nwnA1 SER 186 HB2 0.01 -0.08 0.08 -0.04 3.95 3.91 3nwnA1 SER 186 HB3 0.04 0.07 0.09 -0.04 3.93 4.08 3nwnA1 GLN 187 H -0.13 0.03 -0.02 -0.55 8.47 7.80 3nwnA1 GLN 187 HA -0.46 0.00 0.74 -0.75 4.36 3.89 3nwnA1 GLN 187 HB2 -0.20 0.00 0.12 -0.04 2.15 2.03 3nwnA1 GLN 187 HB3 -0.10 0.00 -0.18 -0.04 2.02 1.70 3nwnA1 GLN 187 HG2 -0.14 -0.13 0.03 -0.04 2.40 2.13 3nwnA1 GLN 187 HG3 -0.17 -0.21 -0.09 -0.04 2.39 1.88 3nwnA1 GLN 187 HE21 -0.04 0.08 -0.02 -0.04 6.97 6.95 3nwnA1 GLN 187 HE22 -0.06 -0.06 -0.01 -0.04 7.69 7.51 3nwnA1 GLU 188 H -0.73 0.30 0.14 -0.55 8.60 7.76 3nwnA1 GLU 188 HA -1.26 0.14 0.21 -0.75 4.29 2.62 3nwnA1 GLU 188 HB2 -0.91 0.04 0.00 -0.04 2.09 1.19 3nwnA1 GLU 188 HB3 -0.54 0.12 0.09 -0.04 1.99 1.63 3nwnA1 GLU 188 HG2 -0.22 0.01 0.09 -0.04 2.34 2.18 3nwnA1 GLU 188 HG3 -0.18 -0.06 -0.05 -0.04 2.34 2.01 3nwnA1 GLU 189 H -0.28 0.08 -0.24 -0.55 8.60 7.61 3nwnA1 GLU 189 HA 0.07 0.11 0.44 -0.75 4.29 4.15 3nwnA1 GLU 189 HB2 -0.07 -0.02 0.01 -0.04 2.09 1.97 3nwnA1 GLU 189 HB3 -0.00 0.07 0.00 -0.04 1.99 2.02 3nwnA1 GLU 189 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 3nwnA1 GLU 189 HG3 0.07 0.01 -0.01 -0.04 2.34 2.36 3nwnA1 ASP 190 H -0.18 0.13 -0.21 -0.55 8.40 7.59 3nwnA1 ASP 190 HA -0.01 0.10 0.53 -0.75 4.63 4.49 3nwnA1 ASP 190 HB2 -0.07 0.02 0.16 -0.04 2.71 2.79 3nwnA1 ASP 190 HB3 0.01 0.13 0.13 -0.04 2.70 2.93 3nwnA1 ALA 191 H -0.24 0.30 -0.21 -0.55 8.40 7.71 3nwnA1 ALA 191 HA 0.09 0.09 0.42 -0.75 4.34 4.18 3nwnA1 ALA 191 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 3nwnA1 PHE 192 H -0.27 0.67 0.01 -0.55 8.34 8.20 3nwnA1 PHE 192 HA -0.00 0.03 0.47 -0.75 4.62 4.36 3nwnA1 PHE 192 HB2 -0.04 0.05 0.13 -0.04 3.15 3.25 3nwnA1 PHE 192 HB3 -0.02 -0.03 0.00 -0.04 3.06 2.97 3nwnA1 PHE 192 HD2 -0.05 -0.06 -0.08 -0.04 7.28 7.05 3nwnA1 PHE 192 HE2 -0.04 0.05 -0.04 -0.04 7.38 7.31 3nwnA1 PHE 192 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 3nwnA1 SER 193 H 0.11 0.45 -0.29 -0.55 8.46 8.18 3nwnA1 SER 193 HA 0.14 0.03 0.42 -0.75 4.49 4.31 3nwnA1 SER 193 HB2 0.07 0.08 0.13 -0.04 3.95 4.19 3nwnA1 SER 193 HB3 0.08 -0.04 0.03 -0.04 3.93 3.97 3nwnA1 LEU 194 H 0.11 0.43 -0.12 -0.55 8.37 8.24 3nwnA1 LEU 194 HA 0.09 0.04 0.58 -0.75 4.35 4.31 3nwnA1 LEU 194 HB2 0.12 0.12 0.13 -0.04 1.64 1.97 3nwnA1 LEU 194 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.57 3nwnA1 LEU 194 HG 0.04 0.01 0.06 -0.04 1.64 1.71 3nwnA1 LEU 194 HD13 0.06 0.00 -0.09 -0.04 0.93 0.86 3nwnA1 LEU 194 HD23 -0.17 -0.01 0.01 -0.04 0.89 0.68 3nwnA1 LEU 195 H 0.18 0.53 -0.20 -0.55 8.37 8.33 3nwnA1 LEU 195 HA 0.21 0.01 0.47 -0.75 4.35 4.29 3nwnA1 LEU 195 HB2 -0.08 0.05 0.07 -0.04 1.64 1.64 3nwnA1 LEU 195 HB3 0.12 0.11 0.15 -0.04 1.64 1.98 3nwnA1 LEU 195 HG 0.01 -0.01 -0.23 -0.04 1.64 1.37 3nwnA1 LEU 195 HD13 -0.42 -0.02 -0.01 -0.04 0.93 0.44 3nwnA1 LEU 195 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 3nwnA1 PHE 196 H 0.28 0.54 -0.11 -0.55 8.34 8.50 3nwnA1 PHE 196 HA 0.06 -0.01 0.52 -0.75 4.62 4.43 3nwnA1 PHE 196 HB2 0.04 0.06 0.15 -0.04 3.15 3.36 3nwnA1 PHE 196 HB3 0.05 0.17 0.17 -0.04 3.06 3.40 3nwnA1 PHE 196 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 3nwnA1 PHE 196 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 3nwnA1 PHE 196 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 3nwnA1 GLU 197 H 0.23 0.69 -0.02 -0.55 8.60 8.96 3nwnA1 GLU 197 HA 0.01 -0.01 0.56 -0.75 4.29 4.09 3nwnA1 GLU 197 HB2 0.13 -0.00 0.13 -0.04 2.09 2.31 3nwnA1 GLU 197 HB3 0.10 0.05 0.22 -0.04 1.99 2.33 3nwnA1 GLU 197 HG2 0.05 0.07 -0.20 -0.04 2.34 2.22 3nwnA1 GLU 197 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 3nwnA1 GLY 198 H 0.17 0.58 -0.19 -0.55 8.43 8.45 3nwnA1 GLY 198 HA2 0.07 0.31 0.34 -0.51 4.01 4.23 3nwnA1 GLY 198 HA3 0.34 0.00 0.21 -0.51 4.01 4.06 3nwnA1 GLU 199 H 0.13 0.54 -0.17 -0.55 8.60 8.55 3nwnA1 GLU 199 HA 0.06 -0.01 0.55 -0.75 4.29 4.14 3nwnA1 GLU 199 HB2 0.12 0.07 0.11 -0.04 2.09 2.35 3nwnA1 GLU 199 HB3 -0.08 0.12 0.18 -0.04 1.99 2.16 3nwnA1 GLU 199 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 3nwnA1 GLU 199 HG3 -0.05 -0.03 -0.17 -0.04 2.34 2.05 3nwnA1 THR 200 H -0.25 0.69 -0.02 -0.55 8.28 8.15 3nwnA1 THR 200 HA -0.17 -0.03 0.52 -0.75 4.39 3.96 3nwnA1 THR 200 HB -0.17 0.17 0.20 -0.04 4.32 4.49 3nwnA1 THR 200 HG23 -0.09 -0.03 -0.06 -0.04 1.22 1.00 3nwnA1 ASN 201 H -0.04 0.65 -0.18 -0.55 8.53 8.40 3nwnA1 ASN 201 HA 0.00 -0.05 0.30 -0.75 4.76 4.25 3nwnA1 ASN 201 HB2 -0.01 0.12 0.26 -0.04 2.88 3.22 3nwnA1 ASN 201 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 3nwnA1 ASN 201 HD21 0.05 -0.10 -0.02 -0.04 7.03 6.91 3nwnA1 ASN 201 HD22 0.04 0.74 0.20 -0.04 7.74 8.68 3nwnA1 ARG 202 H -0.06 0.45 -0.29 -0.55 8.46 8.01 3nwnA1 ARG 202 HA -0.11 0.01 0.35 -0.75 4.34 3.83 3nwnA1 ARG 202 HB2 -0.13 0.19 0.18 -0.04 1.90 2.09 3nwnA1 ARG 202 HB3 -0.06 0.07 0.17 -0.04 1.80 1.94 3nwnA1 ARG 202 HG2 -0.10 -0.07 -0.11 -0.04 1.67 1.35 3nwnA1 ARG 202 HG3 -0.15 -0.02 -0.02 -0.04 1.67 1.44 3nwnA1 ARG 202 HD2 -0.04 -0.04 -0.07 -0.04 3.22 3.03 3nwnA1 ARG 202 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 3nwnA1 ILE 203 H -0.04 0.52 -0.13 -0.55 8.25 8.04 3nwnA1 ILE 203 HA 0.01 -0.05 0.37 -0.75 4.18 3.75 3nwnA1 ILE 203 HB -0.03 0.19 0.20 -0.04 1.89 2.22 3nwnA1 ILE 203 HG12 0.01 -0.10 0.03 -0.04 1.49 1.39 3nwnA1 ILE 203 HG13 -0.02 0.08 0.09 -0.04 1.21 1.32 3nwnA1 ILE 203 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 3nwnA1 ILE 203 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 3nwnA1 ILE 204 H -0.02 0.54 -0.11 -0.55 8.25 8.11 3nwnA1 ILE 204 HA 0.00 -0.02 0.37 -0.75 4.18 3.78 3nwnA1 ILE 204 HB 0.01 0.11 0.10 -0.04 1.89 2.07 3nwnA1 ILE 204 HG12 -0.08 -0.05 0.02 -0.04 1.49 1.34 3nwnA1 ILE 204 HG13 -0.05 0.04 0.06 -0.04 1.21 1.22 3nwnA1 ILE 204 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 3nwnA1 ILE 204 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 3nwnA1 ALA 205 H -0.02 0.73 -0.12 -0.55 8.40 8.45 3nwnA1 ALA 205 HA 0.01 0.01 0.49 -0.75 4.34 4.09 3nwnA1 ALA 205 HB3 -0.10 0.05 0.08 -0.04 1.41 1.40 3nwnA1 SER 206 H -0.10 0.55 -0.19 -0.55 8.46 8.18 3nwnA1 SER 206 HA -0.28 -0.05 0.48 -0.75 4.49 3.89 3nwnA1 SER 206 HB2 -0.25 0.01 0.05 -0.04 3.95 3.72 3nwnA1 SER 206 HB3 -0.19 0.01 0.06 -0.04 3.93 3.77 3nwnA1 HIS 207 H 0.04 0.44 -0.09 -0.55 8.41 8.26 3nwnA1 HIS 207 HA -0.06 0.03 0.60 -0.75 4.63 4.44 3nwnA1 HIS 207 HB2 -0.07 0.11 0.20 -0.04 3.26 3.47 3nwnA1 HIS 207 HB3 -0.06 -0.03 0.04 -0.04 3.20 3.11 3nwnA1 HIS 207 HD2 -0.04 -0.01 0.03 -0.04 6.97 6.91 3nwnA1 HIS 207 HE1 -0.04 -0.06 0.00 -0.04 7.75 7.60 3nwnA1 THR 208 H 0.02 0.70 0.05 -0.55 8.28 8.50 3nwnA1 THR 208 HA 0.00 0.00 0.35 -0.75 4.39 3.99 3nwnA1 THR 208 HB 0.04 0.03 0.19 -0.04 4.32 4.53 3nwnA1 THR 208 HG23 0.10 -0.02 -0.01 -0.04 1.22 1.26 3nwnA1 MET 209 H -0.08 0.48 -0.21 -0.55 8.47 8.11 3nwnA1 MET 209 HA -0.02 0.15 0.77 -0.75 4.52 4.67 3nwnA1 MET 209 HB2 -0.19 0.16 0.05 -0.04 2.15 2.13 3nwnA1 MET 209 HB3 -0.10 -0.09 0.07 -0.04 2.03 1.88 3nwnA1 MET 209 HG2 0.04 -0.02 -0.05 -0.04 2.63 2.56 3nwnA1 MET 209 HG3 0.01 0.08 -0.11 -0.04 2.56 2.50 3nwnA1 MET 209 HE3 -0.10 0.02 -0.19 -0.04 2.10 1.79 3nwnA1 ASN 210 H -0.09 0.28 -0.43 -0.55 8.53 7.74 3nwnA1 ASN 210 HA -0.10 0.06 0.35 -0.75 4.76 4.32 3nwnA1 ASN 210 HB2 -0.02 0.12 -0.06 -0.04 2.88 2.88 3nwnA1 ASN 210 HB3 -0.03 -0.10 0.16 -0.04 2.79 2.77 3nwnA1 ASN 210 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 3nwnA1 ASN 210 HD22 -0.03 -0.06 0.05 -0.04 7.74 7.66 3nwnA1 LYS 211 H -0.25 0.37 0.01 -0.55 8.42 7.99 3nwnA1 LYS 211 HA -0.34 0.13 0.72 -0.75 4.32 4.08 3nwnA1 LYS 211 HB2 -0.47 -0.06 -0.01 -0.04 1.87 1.29 3nwnA1 LYS 211 HB3 -1.00 -0.05 -0.17 -0.04 1.79 0.52 3nwnA1 LYS 211 HG2 -1.52 -0.04 -0.12 -0.04 1.46 -0.26 3nwnA1 LYS 211 HG3 -0.56 0.12 -0.25 -0.04 1.46 0.74 3nwnA1 LYS 211 HD2 -0.44 0.14 -0.30 -0.04 1.69 1.05 3nwnA1 LYS 211 HD3 -0.62 -0.08 -0.20 -0.04 1.68 0.74 3nwnA1 LYS 211 HE2 -0.97 0.01 -0.14 -0.04 2.99 1.86 3nwnA1 LYS 211 HE3 -0.67 0.07 -0.19 -0.04 2.99 2.16 3nwnA1 ASN 212 H 0.14 0.20 0.11 -0.55 8.53 8.43 3nwnA1 ASN 212 HA -0.05 0.16 0.84 -0.75 4.76 4.95 3nwnA1 ASN 212 HB2 0.04 0.14 0.10 -0.04 2.88 3.11 3nwnA1 ASN 212 HB3 0.11 -0.01 0.20 -0.04 2.79 3.05 3nwnA1 ASN 212 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 3nwnA1 ASN 212 HD22 0.01 0.09 0.02 -0.04 7.74 7.83 3nwnA1 SER 213 H -0.07 0.26 0.06 -0.55 8.46 8.17 3nwnA1 SER 213 HA -0.04 0.12 0.29 -0.75 4.49 4.11 3nwnA1 SER 213 HB2 -0.04 0.04 0.04 -0.04 3.95 3.95 3nwnA1 SER 213 HB3 -0.09 0.10 0.05 -0.04 3.93 3.95 3nwnA1 SER 214 H -0.01 0.08 -0.22 -0.55 8.46 7.78 3nwnA1 SER 214 HA -0.02 0.08 0.54 -0.75 4.49 4.34 3nwnA1 SER 214 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.98 3nwnA1 SER 214 HB3 -0.01 0.00 0.12 -0.04 3.93 4.00 3nwnA1 ARG 215 H 0.04 0.37 -0.40 -0.55 8.46 7.92 3nwnA1 ARG 215 HA -0.10 0.10 0.83 -0.75 4.34 4.42 3nwnA1 ARG 215 HB2 0.01 0.13 0.11 -0.04 1.90 2.11 3nwnA1 ARG 215 HB3 -0.18 -0.06 0.18 -0.04 1.80 1.70 3nwnA1 ARG 215 HG2 -0.03 -0.02 -0.10 -0.04 1.67 1.48 3nwnA1 ARG 215 HG3 0.03 -0.08 -0.00 -0.04 1.67 1.58 3nwnA1 SER 216 H 0.00 0.36 -0.16 -0.55 8.46 8.12 3nwnA1 SER 216 HA -0.02 0.16 0.92 -0.75 4.49 4.78 3nwnA1 SER 216 HB2 0.08 0.08 -0.00 -0.04 3.95 4.06 3nwnA1 SER 216 HB3 0.20 -0.07 -0.01 -0.04 3.93 4.01 3nwnA1 HIS 217 H -0.00 0.58 0.39 -0.55 8.41 8.84 3nwnA1 HIS 217 HA 0.05 0.28 0.93 -0.75 4.63 5.13 3nwnA1 HIS 217 HB2 0.07 -0.07 0.08 -0.04 3.26 3.30 3nwnA1 HIS 217 HB3 0.06 0.06 0.01 -0.04 3.20 3.29 3nwnA1 HIS 217 HD2 0.04 -0.05 -0.01 -0.04 6.97 6.91 3nwnA1 HIS 217 HE1 -0.03 0.06 -0.06 -0.04 7.75 7.67 3nwnA1 CYS 218 H 0.15 0.70 0.27 -0.55 8.50 9.07 3nwnA1 CYS 218 HA 0.13 0.29 1.15 -0.75 4.58 5.39 3nwnA1 CYS 218 HB2 0.16 -0.04 0.16 -0.04 2.97 3.21 3nwnA1 CYS 218 HB3 0.25 0.01 -0.01 -0.04 2.97 3.18 3nwnA1 ILE 219 H 0.21 0.72 0.27 -0.55 8.25 8.90 3nwnA1 ILE 219 HA 0.18 0.26 0.94 -0.75 4.18 4.81 3nwnA1 ILE 219 HB 0.11 -0.05 0.09 -0.04 1.89 2.00 3nwnA1 ILE 219 HG12 0.09 0.05 -0.22 -0.04 1.49 1.36 3nwnA1 ILE 219 HG13 0.13 -0.14 -0.56 -0.04 1.21 0.59 3nwnA1 ILE 219 HG23 0.04 0.01 -0.25 -0.04 0.93 0.69 3nwnA1 ILE 219 HD13 0.05 0.00 -0.20 -0.04 0.88 0.69 3nwnA1 PHE 220 H 0.26 0.61 0.29 -0.55 8.34 8.95 3nwnA1 PHE 220 HA 0.02 0.21 1.03 -0.75 4.62 5.13 3nwnA1 PHE 220 HB2 -0.44 -0.06 0.12 -0.04 3.15 2.72 3nwnA1 PHE 220 HB3 -0.13 -0.03 0.20 -0.04 3.06 3.06 3nwnA1 PHE 220 HD2 -0.90 -0.05 -0.18 -0.04 7.28 6.11 3nwnA1 PHE 220 HE2 -0.12 -0.02 -0.14 -0.04 7.38 7.06 3nwnA1 PHE 220 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 3nwnA1 THR 221 H -0.38 0.55 0.31 -0.55 8.28 8.21 3nwnA1 THR 221 HA -0.13 0.35 1.11 -0.75 4.39 4.97 3nwnA1 THR 221 HB -0.33 -0.11 0.07 -0.04 4.32 3.91 3nwnA1 THR 221 HG23 -0.76 0.02 -0.21 -0.04 1.22 0.23 3nwnA1 ILE 222 H -0.10 0.70 0.37 -0.55 8.25 8.67 3nwnA1 ILE 222 HA 0.01 0.24 1.03 -0.75 4.18 4.70 3nwnA1 ILE 222 HB 0.00 -0.06 0.21 -0.04 1.89 2.00 3nwnA1 ILE 222 HG12 0.28 0.00 -0.05 -0.04 1.49 1.68 3nwnA1 ILE 222 HG13 0.22 -0.02 -0.15 -0.04 1.21 1.22 3nwnA1 ILE 222 HG23 0.03 0.01 -0.14 -0.04 0.93 0.78 3nwnA1 ILE 222 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.80 3nwnA1 TYR 223 H 0.20 0.71 0.27 -0.55 8.29 8.92 3nwnA1 TYR 223 HA 0.04 0.24 0.98 -0.75 4.56 5.07 3nwnA1 TYR 223 HB2 0.04 -0.12 0.10 -0.04 3.06 3.04 3nwnA1 TYR 223 HB3 0.07 0.07 -0.01 -0.04 2.98 3.07 3nwnA1 TYR 223 HD2 0.11 0.08 -0.30 -0.04 7.15 6.99 3nwnA1 TYR 223 HE2 0.10 -0.02 -0.20 -0.04 6.85 6.69 3nwnA1 LEU 224 H 0.08 0.85 0.32 -0.55 8.37 9.07 3nwnA1 LEU 224 HA 0.03 0.24 1.08 -0.75 4.35 4.94 3nwnA1 LEU 224 HB2 0.00 0.00 -0.06 -0.04 1.64 1.54 3nwnA1 LEU 224 HB3 -0.02 0.04 -0.11 -0.04 1.64 1.50 3nwnA1 LEU 224 HG -0.01 -0.05 -0.36 -0.04 1.64 1.17 3nwnA1 LEU 224 HD13 -0.04 0.01 -0.28 -0.04 0.93 0.58 3nwnA1 LEU 224 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 3nwnA1 GLU 225 H 0.02 0.52 0.30 -0.55 8.60 8.89 3nwnA1 GLU 225 HA 0.06 0.31 0.85 -0.75 4.29 4.76 3nwnA1 GLU 225 HB2 0.08 -0.01 -0.04 -0.04 2.09 2.07 3nwnA1 GLU 225 HB3 0.07 -0.08 0.14 -0.04 1.99 2.09 3nwnA1 GLU 225 HG2 0.13 0.14 0.06 -0.04 2.34 2.62 3nwnA1 GLU 225 HG3 0.10 -0.08 -0.03 -0.04 2.34 2.30 3nwnA1 ALA 226 H 0.04 0.67 0.27 -0.55 8.40 8.83 3nwnA1 ALA 226 HA -0.08 0.29 1.03 -0.75 4.34 4.83 3nwnA1 ALA 226 HB3 -0.06 -0.00 -0.05 -0.04 1.41 1.27 3nwnA1 HIS 227 H -0.39 0.48 0.21 -0.55 8.41 8.17 3nwnA1 HIS 227 HA -0.24 0.50 0.65 -0.75 4.63 4.79 3nwnA1 HIS 227 HB2 -1.17 0.06 0.28 -0.04 3.26 2.40 3nwnA1 HIS 227 HB3 -0.54 -0.03 0.04 -0.04 3.20 2.63 3nwnA1 HIS 227 HD2 -0.15 0.02 0.09 -0.04 6.97 6.88 3nwnA1 HIS 227 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 3nwnA1 LYS 235 HA 0.08 -0.04 0.22 -0.75 4.32 3.83 3nwnA1 LYS 235 HB2 0.02 -0.07 0.29 -0.04 1.87 2.07 3nwnA1 LYS 235 HB3 0.03 0.06 -0.12 -0.04 1.79 1.72 3nwnA1 LYS 235 HG2 0.04 0.04 0.02 -0.04 1.46 1.51 3nwnA1 LYS 235 HG3 0.04 -0.04 0.07 -0.04 1.46 1.50 3nwnA1 LYS 235 HD2 0.06 -0.03 0.07 -0.04 1.69 1.76 3nwnA1 LYS 235 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 3nwnA1 LYS 235 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 3nwnA1 LYS 235 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 3nwnA1 TYR 236 H 0.24 0.13 0.13 -0.55 8.29 8.24 3nwnA1 TYR 236 HA 0.09 0.22 1.00 -0.75 4.56 5.12 3nwnA1 TYR 236 HB2 0.01 -0.05 0.17 -0.04 3.06 3.15 3nwnA1 TYR 236 HB3 0.01 -0.01 0.01 -0.04 2.98 2.96 3nwnA1 TYR 236 HD2 -0.02 0.00 -0.06 -0.04 7.15 7.04 3nwnA1 TYR 236 HE2 -0.22 -0.02 -0.02 -0.04 6.85 6.55 3nwnA1 ILE 237 H 0.08 0.58 0.25 -0.55 8.25 8.61 3nwnA1 ILE 237 HA 0.03 0.13 0.90 -0.75 4.18 4.48 3nwnA1 ILE 237 HB -0.01 0.04 0.00 -0.04 1.89 1.88 3nwnA1 ILE 237 HG12 -0.05 0.13 -0.17 -0.04 1.49 1.36 3nwnA1 ILE 237 HG13 0.01 -0.03 -0.68 -0.04 1.21 0.47 3nwnA1 ILE 237 HG23 -0.05 0.00 -0.38 -0.04 0.93 0.46 3nwnA1 ILE 237 HD13 -0.01 0.02 -0.25 -0.04 0.88 0.60 3nwnA1 THR 238 H 0.02 0.28 0.24 -0.55 8.28 8.27 3nwnA1 THR 238 HA 0.05 0.26 0.68 -0.75 4.39 4.62 3nwnA1 THR 238 HB 0.09 0.04 0.16 -0.04 4.32 4.57 3nwnA1 THR 238 HG23 0.08 -0.04 -0.07 -0.04 1.22 1.14 3nwnA1 SER 239 H 0.05 0.60 0.34 -0.55 8.46 8.91 3nwnA1 SER 239 HA 0.02 0.12 0.35 -0.75 4.49 4.23 3nwnA1 SER 239 HB2 0.01 0.01 -0.18 -0.04 3.95 3.75 3nwnA1 SER 239 HB3 -0.01 0.06 -0.31 -0.04 3.93 3.64 3nwnA1 LYS 240 H -0.01 0.26 0.20 -0.55 8.42 8.32 3nwnA1 LYS 240 HA -0.08 0.36 0.95 -0.75 4.32 4.80 3nwnA1 LYS 240 HB2 -0.11 -0.03 0.01 -0.04 1.87 1.70 3nwnA1 LYS 240 HB3 -0.25 -0.01 -0.01 -0.04 1.79 1.48 3nwnA1 LYS 240 HG2 0.05 0.01 -0.08 -0.04 1.46 1.41 3nwnA1 LYS 240 HG3 0.01 -0.03 -0.26 -0.04 1.46 1.15 3nwnA1 LYS 240 HD2 -0.20 -0.05 -0.08 -0.04 1.69 1.32 3nwnA1 LYS 240 HD3 -0.22 0.00 -0.10 -0.04 1.68 1.32 3nwnA1 LYS 240 HE2 -0.20 0.04 -0.02 -0.04 2.99 2.77 3nwnA1 LYS 240 HE3 -0.16 -0.02 -0.06 -0.04 2.99 2.71 3nwnA1 ILE 241 H -0.09 0.58 0.34 -0.55 8.25 8.53 3nwnA1 ILE 241 HA -0.02 0.37 0.99 -0.75 4.18 4.76 3nwnA1 ILE 241 HB 0.00 -0.13 0.19 -0.04 1.89 1.91 3nwnA1 ILE 241 HG12 0.00 0.13 -0.04 -0.04 1.49 1.55 3nwnA1 ILE 241 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 3nwnA1 ILE 241 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 3nwnA1 ILE 241 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 3nwnA1 ASN 242 H -0.01 0.78 0.39 -0.55 8.53 9.14 3nwnA1 ASN 242 HA -0.01 0.19 0.99 -0.75 4.76 5.17 3nwnA1 ASN 242 HB2 -0.01 0.00 0.19 -0.04 2.88 3.02 3nwnA1 ASN 242 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.67 3nwnA1 ASN 242 HD21 -0.11 0.02 -0.14 -0.04 7.03 6.75 3nwnA1 ASN 242 HD22 -0.05 0.07 -0.14 -0.04 7.74 7.58 3nwnA1 LEU 243 H 0.09 0.81 0.32 -0.55 8.37 9.04 3nwnA1 LEU 243 HA 0.05 0.23 1.00 -0.75 4.35 4.88 3nwnA1 LEU 243 HB2 0.10 -0.05 0.23 -0.04 1.64 1.88 3nwnA1 LEU 243 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 3nwnA1 LEU 243 HG 0.06 -0.02 -0.37 -0.04 1.64 1.27 3nwnA1 LEU 243 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 3nwnA1 LEU 243 HD23 0.03 0.00 -0.09 -0.04 0.89 0.80 3nwnA1 VAL 244 H 0.07 0.80 0.42 -0.55 8.24 8.98 3nwnA1 VAL 244 HA 0.12 0.29 0.94 -0.75 4.13 4.73 3nwnA1 VAL 244 HB 0.08 -0.02 0.12 -0.04 2.12 2.27 3nwnA1 VAL 244 HG13 0.10 -0.02 -0.24 -0.04 0.97 0.77 3nwnA1 VAL 244 HG23 0.06 0.01 -0.30 -0.04 0.95 0.69 3nwnA1 ASP 245 H 0.14 0.69 0.35 -0.55 8.40 9.03 3nwnA1 ASP 245 HA 0.08 0.05 0.90 -0.75 4.63 4.91 3nwnA1 ASP 245 HB2 0.09 -0.02 0.04 -0.04 2.71 2.78 3nwnA1 ASP 245 HB3 0.11 -0.01 0.24 -0.04 2.70 2.99 3nwnA1 LEU 246 H 0.09 0.45 0.20 -0.55 8.37 8.56 3nwnA1 LEU 246 HA 0.26 -0.03 0.52 -0.75 4.35 4.35 3nwnA1 LEU 246 HB2 0.06 0.14 0.24 -0.04 1.64 2.04 3nwnA1 LEU 246 HB3 0.15 -0.01 0.13 -0.04 1.64 1.86 3nwnA1 LEU 246 HG 0.12 -0.02 -0.09 -0.04 1.64 1.61 3nwnA1 LEU 246 HD13 0.20 0.00 -0.12 -0.04 0.93 0.98 3nwnA1 LEU 246 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.80 3nwnA1 ALA 247 H 0.25 -0.04 0.07 -0.55 8.40 8.13 3nwnA1 ALA 247 HA -0.11 0.21 0.51 -0.75 4.34 4.20 3nwnA1 ALA 247 HB3 -0.36 -0.03 -0.13 -0.04 1.41 0.86 3nwnA1 GLY 248 H -0.07 0.69 0.37 -0.55 8.43 8.88 3nwnA1 GLY 248 HA2 -0.10 0.20 0.55 -0.51 4.01 4.14 3nwnA1 GLY 248 HA3 -0.05 -0.15 0.45 -0.51 4.01 3.75 3nwnA1 SER 249 H -0.18 0.25 -0.05 -0.55 8.46 7.93 3nwnA1 SER 249 HA 0.01 0.22 0.53 -0.75 4.49 4.50 3nwnA1 SER 249 HB2 -0.15 0.08 0.07 -0.04 3.95 3.91 3nwnA1 SER 249 HB3 -0.90 0.04 0.03 -0.04 3.93 3.05 3nwnA1 GLU 250 H -0.04 -0.10 -0.27 -0.55 8.60 7.64 3nwnA1 GLU 250 HA -0.05 0.13 0.27 -0.75 4.29 3.89 3nwnA1 GLU 250 HB2 -0.03 0.10 0.10 -0.04 2.09 2.21 3nwnA1 GLU 250 HB3 -0.02 -0.08 0.12 -0.04 1.99 1.96 3nwnA1 GLU 250 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 3nwnA1 GLU 250 HG3 -0.02 0.07 0.06 -0.04 2.34 2.41 3nwnA1 TYR 267 HA -0.01 0.00 -8.95 -0.75 4.56 -5.15 3nwnA1 TYR 267 HB2 0.00 -0.02 -0.02 -0.04 3.06 2.98 3nwnA1 TYR 267 HB3 0.01 0.00 -0.37 -0.04 2.98 2.58 3nwnA1 TYR 267 HD2 -0.01 -0.00 -0.13 -0.04 7.15 6.97 3nwnA1 TYR 267 HE2 0.03 -0.00 -0.07 -0.04 6.85 6.77 3nwnA1 ILE 268 H 0.08 0.44 0.54 -0.55 8.25 8.76 3nwnA1 ILE 268 HA 0.03 0.09 0.54 -0.75 4.18 4.09 3nwnA1 ILE 268 HB 0.02 0.03 0.12 -0.04 1.89 2.02 3nwnA1 ILE 268 HG12 0.00 0.09 -0.02 -0.04 1.49 1.52 3nwnA1 ILE 268 HG13 -0.00 -0.11 0.02 -0.04 1.21 1.07 3nwnA1 ILE 268 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3nwnA1 ILE 268 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 3nwnA1 ASN 269 H 0.08 0.20 -0.05 -0.55 8.53 8.22 3nwnA1 ASN 269 HA -0.02 0.09 0.75 -0.75 4.76 4.83 3nwnA1 ASN 269 HB2 -0.01 0.11 0.14 -0.04 2.88 3.08 3nwnA1 ASN 269 HB3 -0.06 -0.06 0.10 -0.04 2.79 2.73 3nwnA1 ASN 269 HD21 -0.05 -0.09 0.00 -0.04 7.03 6.85 3nwnA1 ASN 269 HD22 -0.05 0.48 0.10 -0.04 7.74 8.23 3nwnA1 LYS 270 H 0.03 0.30 0.09 -0.55 8.42 8.28 3nwnA1 LYS 270 HA 0.06 0.17 0.30 -0.75 4.32 4.09 3nwnA1 LYS 270 HB2 0.08 0.13 0.10 -0.04 1.87 2.14 3nwnA1 LYS 270 HB3 0.06 -0.03 0.17 -0.04 1.79 1.94 3nwnA1 LYS 270 HG2 0.18 -0.10 -0.19 -0.04 1.46 1.30 3nwnA1 LYS 270 HG3 0.31 -0.03 -0.24 -0.04 1.46 1.45 3nwnA1 SER 271 H 0.09 0.10 -0.18 -0.55 8.46 7.92 3nwnA1 SER 271 HA 0.24 0.07 0.33 -0.75 4.49 4.38 3nwnA1 SER 271 HB2 0.06 -0.04 0.01 -0.04 3.95 3.94 3nwnA1 SER 271 HB3 0.11 -0.01 0.11 -0.04 3.93 4.10 3nwnA1 LEU 272 H -0.08 0.37 -0.33 -0.55 8.37 7.79 3nwnA1 LEU 272 HA -0.10 0.02 0.47 -0.75 4.35 3.98 3nwnA1 LEU 272 HB2 -0.85 0.21 0.02 -0.04 1.64 0.97 3nwnA1 LEU 272 HB3 -0.74 0.00 -0.05 -0.04 1.64 0.81 3nwnA1 LEU 272 HG 0.02 -0.08 -0.02 -0.04 1.64 1.52 3nwnA1 LEU 272 HD13 -0.08 0.07 -0.18 -0.04 0.93 0.70 3nwnA1 LEU 272 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 3nwnA1 SER 273 H -0.29 0.58 -0.17 -0.55 8.46 8.04 3nwnA1 SER 273 HA -0.06 0.06 0.44 -0.75 4.49 4.18 3nwnA1 SER 273 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.91 3nwnA1 SER 273 HB3 0.09 0.04 0.10 -0.04 3.93 4.12 3nwnA1 PHE 274 H 0.11 0.21 -0.17 -0.55 8.34 7.94 3nwnA1 PHE 274 HA -0.01 0.11 0.52 -0.75 4.62 4.48 3nwnA1 PHE 274 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 3nwnA1 PHE 274 HB3 -0.02 0.03 -0.05 -0.04 3.06 2.97 3nwnA1 PHE 274 HD2 -0.03 -0.00 -0.04 -0.04 7.28 7.17 3nwnA1 PHE 274 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 3nwnA1 PHE 274 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 3nwnA1 LEU 275 H 0.11 0.40 -0.13 -0.55 8.37 8.20 3nwnA1 LEU 275 HA 0.12 0.06 0.48 -0.75 4.35 4.25 3nwnA1 LEU 275 HB2 0.07 -0.08 0.01 -0.04 1.64 1.60 3nwnA1 LEU 275 HB3 0.10 0.06 0.11 -0.04 1.64 1.87 3nwnA1 LEU 275 HG 0.34 0.05 -0.31 -0.04 1.64 1.68 3nwnA1 LEU 275 HD13 0.14 0.00 -0.07 -0.04 0.93 0.96 3nwnA1 LEU 275 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.88 3nwnA1 GLU 276 H 0.13 0.63 -0.15 -0.55 8.60 8.67 3nwnA1 GLU 276 HA 0.20 0.06 0.50 -0.75 4.29 4.30 3nwnA1 GLU 276 HB2 0.53 0.01 0.08 -0.04 2.09 2.68 3nwnA1 GLU 276 HB3 0.27 0.04 0.12 -0.04 1.99 2.37 3nwnA1 GLU 276 HG2 0.12 -0.00 -0.13 -0.04 2.34 2.29 3nwnA1 GLU 276 HG3 0.33 -0.01 0.02 -0.04 2.34 2.63 3nwnA1 GLN 277 H 0.03 0.73 -0.03 -0.55 8.47 8.65 3nwnA1 GLN 277 HA -0.01 0.01 0.48 -0.75 4.36 4.09 3nwnA1 GLN 277 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 3nwnA1 GLN 277 HB3 -0.05 0.04 0.20 -0.04 2.02 2.16 3nwnA1 GLN 277 HG2 -0.03 0.03 -0.43 -0.04 2.40 1.94 3nwnA1 GLN 277 HG3 -0.04 -0.03 -0.03 -0.04 2.39 2.25 3nwnA1 GLN 277 HE21 0.14 -0.03 -0.03 -0.04 6.97 7.01 3nwnA1 GLN 277 HE22 0.09 0.04 -0.07 -0.04 7.69 7.70 3nwnA1 ALA 278 H 0.03 0.55 -0.30 -0.55 8.40 8.13 3nwnA1 ALA 278 HA -0.08 0.01 0.43 -0.75 4.34 3.94 3nwnA1 ALA 278 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3nwnA1 ILE 279 H -0.01 0.41 -0.25 -0.55 8.25 7.85 3nwnA1 ILE 279 HA -0.04 0.03 0.32 -0.75 4.18 3.73 3nwnA1 ILE 279 HB -0.20 0.07 0.14 -0.04 1.89 1.85 3nwnA1 ILE 279 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.38 3nwnA1 ILE 279 HG13 0.01 0.01 -0.01 -0.04 1.21 1.18 3nwnA1 ILE 279 HG23 -0.29 0.00 -0.18 -0.04 0.93 0.42 3nwnA1 ILE 279 HD13 -0.09 -0.02 -0.09 -0.04 0.88 0.64 3nwnA1 ILE 280 H -0.05 0.43 -0.25 -0.55 8.25 7.82 3nwnA1 ILE 280 HA -0.05 0.05 0.47 -0.75 4.18 3.89 3nwnA1 ILE 280 HB -0.03 0.10 0.16 -0.04 1.89 2.08 3nwnA1 ILE 280 HG12 -0.03 -0.03 0.00 -0.04 1.49 1.39 3nwnA1 ILE 280 HG13 -0.05 0.14 0.03 -0.04 1.21 1.29 3nwnA1 ILE 280 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 3nwnA1 ILE 280 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.69 3nwnA1 ALA 281 H -0.04 0.52 -0.15 -0.55 8.40 8.19 3nwnA1 ALA 281 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 3nwnA1 ALA 281 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 3nwnA1 LEU 282 H -0.02 0.53 -0.08 -0.55 8.37 8.25 3nwnA1 LEU 282 HA 0.01 0.00 0.41 -0.75 4.35 4.02 3nwnA1 LEU 282 HB2 -0.01 0.08 0.06 -0.04 1.64 1.74 3nwnA1 LEU 282 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 3nwnA1 LEU 282 HG 0.04 0.13 0.00 -0.04 1.64 1.77 3nwnA1 LEU 282 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 3nwnA1 LEU 282 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 3nwnA1 GLY 283 H -0.03 0.35 -0.41 -0.55 8.43 7.78 3nwnA1 GLY 283 HA2 -0.03 0.25 0.28 -0.51 4.01 4.01 3nwnA1 GLY 283 HA3 -0.04 -0.01 0.22 -0.51 4.01 3.67 3nwnA1 ASP 284 H -0.02 0.34 -0.37 -0.55 8.40 7.80 3nwnA1 ASP 284 HA -0.01 0.08 0.29 -0.75 4.63 4.24 3nwnA1 ASP 284 HB2 -0.01 0.11 0.14 -0.04 2.71 2.90 3nwnA1 ASP 284 HB3 -0.01 -0.10 0.07 -0.04 2.70 2.61 3nwnA1 ILE 290 HA -0.16 0.00 0.17 -0.75 4.18 3.43 3nwnA1 ILE 290 HB -0.63 -0.04 0.03 -0.04 1.89 1.21 3nwnA1 ILE 290 HG12 -0.14 0.01 0.06 -0.04 1.49 1.37 3nwnA1 ILE 290 HG13 -0.10 0.02 0.05 -0.04 1.21 1.14 3nwnA1 ILE 290 HG23 -0.72 -0.03 -0.25 -0.04 0.93 -0.11 3nwnA1 ILE 290 HD13 -0.11 -0.02 0.03 -0.04 0.88 0.74 3nwnA1 PRO 291 HA -0.07 0.13 0.68 -0.51 4.44 4.67 3nwnA1 PRO 291 HB2 -0.04 -0.08 0.13 -0.04 2.28 2.24 3nwnA1 PRO 291 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 3nwnA1 PRO 291 HG2 0.05 -0.04 0.09 -0.04 2.03 2.09 3nwnA1 PRO 291 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 3nwnA1 PRO 291 HD2 -0.10 0.09 0.02 -0.04 3.68 3.65 3nwnA1 PRO 291 HD3 -0.06 0.18 0.09 -0.04 3.65 3.81 3nwnA1 PHE 292 H -0.05 0.48 -0.02 -0.55 8.34 8.20 3nwnA1 PHE 292 HA -0.02 0.04 0.23 -0.75 4.62 4.12 3nwnA1 PHE 292 HB2 -0.07 0.01 0.06 -0.04 3.15 3.10 3nwnA1 PHE 292 HB3 -0.01 0.01 -0.15 -0.04 3.06 2.87 3nwnA1 PHE 292 HD2 0.01 0.02 -0.05 -0.04 7.28 7.22 3nwnA1 PHE 292 HE2 0.02 0.02 -0.01 -0.04 7.38 7.36 3nwnA1 PHE 292 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 3nwnA1 ARG 293 H -0.08 0.12 -0.24 -0.55 8.46 7.71 3nwnA1 ARG 293 HA -0.39 0.09 0.27 -0.75 4.34 3.56 3nwnA1 ARG 293 HB2 -0.13 0.01 -0.03 -0.04 1.90 1.71 3nwnA1 ARG 293 HB3 -0.18 0.03 0.04 -0.04 1.80 1.65 3nwnA1 ARG 293 HG2 -0.90 0.02 -0.04 -0.04 1.67 0.71 3nwnA1 ARG 293 HG3 -0.25 -0.02 -0.00 -0.04 1.67 1.36 3nwnA1 GLN 294 H -0.13 0.40 -0.57 -0.55 8.47 7.61 3nwnA1 GLN 294 HA -0.17 0.06 0.28 -0.75 4.36 3.78 3nwnA1 GLN 294 HB2 -0.15 0.13 0.09 -0.04 2.15 2.18 3nwnA1 GLN 294 HB3 -0.64 -0.04 -0.08 -0.04 2.02 1.22 3nwnA1 GLN 294 HG2 -0.15 -0.03 0.01 -0.04 2.40 2.19 3nwnA1 GLN 294 HG3 -0.17 -0.01 0.10 -0.04 2.39 2.26 3nwnA1 GLN 294 HE21 0.04 0.00 0.01 -0.04 6.97 6.99 3nwnA1 GLN 294 HE22 0.16 0.02 0.02 -0.04 7.69 7.85 3nwnA1 CYS 295 H -0.16 0.41 -0.43 -0.55 8.50 7.78 3nwnA1 CYS 295 HA -0.20 0.09 0.76 -0.75 4.58 4.47 3nwnA1 CYS 295 HB2 -0.77 0.14 -0.22 -0.04 2.97 2.08 3nwnA1 CYS 295 HB3 -0.23 0.09 -0.02 -0.04 2.97 2.76 3nwnA1 LYS 296 H -0.02 0.18 0.11 -0.55 8.42 8.13 3nwnA1 LYS 296 HA 0.07 0.16 0.42 -0.75 4.32 4.21 3nwnA1 LYS 296 HB2 0.05 -0.13 0.02 -0.04 1.87 1.76 3nwnA1 LYS 296 HB3 0.04 0.05 -0.10 -0.04 1.79 1.74 3nwnA1 LYS 296 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 3nwnA1 LYS 296 HG3 0.03 0.06 -0.22 -0.04 1.46 1.29 3nwnA1 LYS 296 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 3nwnA1 LYS 296 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 3nwnA1 LYS 296 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 3nwnA1 LYS 296 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 3nwnA1 LEU 297 H -0.00 0.03 -0.16 -0.55 8.37 7.69 3nwnA1 LEU 297 HA -0.03 0.10 0.33 -0.75 4.35 3.99 3nwnA1 LEU 297 HB2 -0.25 -0.06 0.01 -0.04 1.64 1.30 3nwnA1 LEU 297 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 3nwnA1 LEU 297 HG -0.10 0.09 -0.33 -0.04 1.64 1.27 3nwnA1 LEU 297 HD13 -0.34 0.00 -0.10 -0.04 0.93 0.45 3nwnA1 LEU 297 HD23 -0.44 0.01 -0.17 -0.04 0.89 0.25 3nwnA1 THR 298 H 0.04 0.05 -0.25 -0.55 8.28 7.57 3nwnA1 THR 298 HA 0.14 0.09 0.27 -0.75 4.39 4.14 3nwnA1 THR 298 HB 0.26 0.04 -0.06 -0.04 4.32 4.53 3nwnA1 THR 298 HG23 0.12 -0.01 -0.25 -0.04 1.22 1.04 3nwnA1 HIS 299 H 0.16 0.42 -0.26 -0.55 8.41 8.18 3nwnA1 HIS 299 HA 0.07 -0.01 0.30 -0.75 4.63 4.23 3nwnA1 HIS 299 HB2 0.02 0.19 0.02 -0.04 3.26 3.46 3nwnA1 HIS 299 HB3 0.01 -0.03 0.07 -0.04 3.20 3.20 3nwnA1 HIS 299 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.83 3nwnA1 HIS 299 HE1 0.01 0.08 -0.07 -0.04 7.75 7.73 3nwnA1 ALA 300 H 0.05 0.67 -0.07 -0.55 8.40 8.50 3nwnA1 ALA 300 HA -0.10 0.01 0.32 -0.75 4.34 3.81 3nwnA1 ALA 300 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.33 3nwnA1 LEU 301 H 0.03 0.36 -0.60 -0.55 8.37 7.61 3nwnA1 LEU 301 HA -0.03 0.14 0.71 -0.75 4.35 4.41 3nwnA1 LEU 301 HB2 0.05 0.09 -0.03 -0.04 1.64 1.71 3nwnA1 LEU 301 HB3 0.03 -0.05 0.02 -0.04 1.64 1.61 3nwnA1 LEU 301 HG 0.01 0.04 -0.17 -0.04 1.64 1.48 3nwnA1 LEU 301 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.73 3nwnA1 LEU 301 HD23 0.01 0.02 -0.20 -0.04 0.89 0.68 3nwnA1 LYS 302 H -0.07 0.48 -0.38 -0.55 8.42 7.88 3nwnA1 LYS 302 HA -0.58 0.03 0.31 -0.75 4.32 3.33 3nwnA1 LYS 302 HB2 -0.24 0.07 0.16 -0.04 1.87 1.83 3nwnA1 LYS 302 HB3 -0.21 -0.04 0.08 -0.04 1.79 1.58 3nwnA1 LYS 302 HG2 -0.49 0.03 -0.19 -0.04 1.46 0.77 3nwnA1 LYS 302 HG3 -1.88 -0.04 0.03 -0.04 1.46 -0.46 3nwnA1 LYS 302 HD2 -0.19 -0.09 -0.02 -0.04 1.69 1.35 3nwnA1 LYS 302 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.52 3nwnA1 LYS 302 HE2 -0.13 0.04 -0.06 -0.04 2.99 2.80 3nwnA1 LYS 302 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.84 3nwnA1 ASP 303 H -0.15 0.13 -0.25 -0.55 8.40 7.58 3nwnA1 ASP 303 HA -0.12 0.15 0.30 -0.75 4.63 4.21 3nwnA1 ASP 303 HB2 -0.08 0.12 0.01 -0.04 2.71 2.71 3nwnA1 ASP 303 HB3 -0.11 -0.03 0.06 -0.04 2.70 2.58 3nwnA1 SER 304 H -0.07 0.21 -0.58 -0.55 8.46 7.48 3nwnA1 SER 304 HA -0.01 0.12 0.33 -0.75 4.49 4.17 3nwnA1 SER 304 HB2 0.01 0.10 -0.05 -0.04 3.95 3.97 3nwnA1 SER 304 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.83 3nwnA1 LEU 305 H -0.03 0.30 -0.46 -0.55 8.37 7.63 3nwnA1 LEU 305 HA 0.06 0.13 0.63 -0.75 4.35 4.42 3nwnA1 LEU 305 HB2 0.20 -0.02 0.12 -0.04 1.64 1.90 3nwnA1 LEU 305 HB3 0.18 -0.03 -0.06 -0.04 1.64 1.70 3nwnA1 LEU 305 HG 0.08 0.12 -0.20 -0.04 1.64 1.60 3nwnA1 LEU 305 HD13 0.27 -0.04 -0.16 -0.04 0.93 0.96 3nwnA1 LEU 305 HD23 0.09 -0.00 -0.17 -0.04 0.89 0.77 3nwnA1 GLY 306 H 0.00 0.28 0.10 -0.55 8.43 8.27 3nwnA1 GLY 306 HA2 0.08 0.07 0.46 -0.51 4.01 4.11 3nwnA1 GLY 306 HA3 0.05 -0.02 0.38 -0.51 4.01 3.91 3nwnA1 GLY 307 H 0.02 0.55 0.11 -0.55 8.43 8.57 3nwnA1 GLY 307 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 3nwnA1 GLY 307 HA3 0.02 0.05 0.13 -0.51 4.01 3.70 3nwnA1 ASN 308 H 0.00 0.30 0.14 -0.55 8.53 8.42 3nwnA1 ASN 308 HA 0.04 0.07 0.35 -0.75 4.76 4.47 3nwnA1 ASN 308 HB2 0.02 -0.04 0.13 -0.04 2.88 2.95 3nwnA1 ASN 308 HB3 0.01 0.02 0.23 -0.04 2.79 3.01 3nwnA1 ASN 308 HD21 0.04 -0.00 0.04 -0.04 7.03 7.07 3nwnA1 ASN 308 HD22 0.04 -0.03 0.02 -0.04 7.74 7.73 3nwnA1 CYS 309 H 0.03 0.54 0.10 -0.55 8.50 8.62 3nwnA1 CYS 309 HA 0.04 0.13 0.63 -0.75 4.58 4.64 3nwnA1 CYS 309 HB2 0.00 0.22 -0.43 -0.04 2.97 2.71 3nwnA1 CYS 309 HB3 0.01 0.04 -0.27 -0.04 2.97 2.71 3nwnA1 ASN 310 H 0.05 0.71 0.32 -0.55 8.53 9.06 3nwnA1 ASN 310 HA 0.05 0.32 0.98 -0.75 4.76 5.35 3nwnA1 ASN 310 HB2 0.03 -0.05 0.31 -0.04 2.88 3.13 3nwnA1 ASN 310 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 3nwnA1 ASN 310 HD21 -0.09 -0.05 -0.06 -0.04 7.03 6.80 3nwnA1 ASN 310 HD22 0.02 0.00 -0.05 -0.04 7.74 7.68 3nwnA1 MET 311 H 0.06 0.58 0.37 -0.55 8.47 8.93 3nwnA1 MET 311 HA 0.05 0.09 0.91 -0.75 4.52 4.82 3nwnA1 MET 311 HB2 0.04 0.18 0.05 -0.04 2.15 2.38 3nwnA1 MET 311 HB3 0.04 0.02 0.24 -0.04 2.03 2.28 3nwnA1 MET 311 HG2 0.04 -0.02 -0.02 -0.04 2.63 2.59 3nwnA1 MET 311 HG3 0.07 -0.07 -0.27 -0.04 2.56 2.24 3nwnA1 MET 311 HE3 0.08 0.03 -0.16 -0.04 2.10 2.01 3nwnA1 VAL 312 H 0.07 0.80 0.49 -0.55 8.24 9.05 3nwnA1 VAL 312 HA 0.19 0.22 1.06 -0.75 4.13 4.85 3nwnA1 VAL 312 HB 0.06 -0.10 0.25 -0.04 2.12 2.29 3nwnA1 VAL 312 HG13 0.21 -0.02 -0.15 -0.04 0.97 0.97 3nwnA1 VAL 312 HG23 0.07 0.06 -0.09 -0.04 0.95 0.95 3nwnA1 LEU 313 H 0.16 0.77 0.36 -0.55 8.37 9.11 3nwnA1 LEU 313 HA 0.14 0.17 1.06 -0.75 4.35 4.96 3nwnA1 LEU 313 HB2 0.11 0.03 0.06 -0.04 1.64 1.80 3nwnA1 LEU 313 HB3 0.09 0.04 0.30 -0.04 1.64 2.03 3nwnA1 LEU 313 HG 0.15 -0.04 -0.30 -0.04 1.64 1.40 3nwnA1 LEU 313 HD13 0.21 0.01 -0.08 -0.04 0.93 1.03 3nwnA1 LEU 313 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 3nwnA1 VAL 314 H 0.14 0.71 0.32 -0.55 8.24 8.86 3nwnA1 VAL 314 HA 0.20 0.14 0.86 -0.75 4.13 4.58 3nwnA1 VAL 314 HB 0.08 -0.05 0.14 -0.04 2.12 2.25 3nwnA1 VAL 314 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 3nwnA1 VAL 314 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 3nwnA1 THR 315 H 0.15 0.64 0.16 -0.55 8.28 8.68 3nwnA1 THR 315 HA 0.18 0.16 0.74 -0.75 4.39 4.71 3nwnA1 THR 315 HB 0.09 -0.02 0.23 -0.04 4.32 4.58 3nwnA1 THR 315 HG23 0.14 -0.01 -0.24 -0.04 1.22 1.07 3nwnA1 ASN 316 H 0.10 0.74 0.41 -0.55 8.53 9.24 3nwnA1 ASN 316 HA 0.05 0.30 0.72 -0.75 4.76 5.08 3nwnA1 ASN 316 HB2 0.02 -0.09 -0.04 -0.04 2.88 2.73 3nwnA1 ASN 316 HB3 -0.01 0.04 -0.44 -0.04 2.79 2.34 3nwnA1 ASN 316 HD21 0.04 0.00 -0.22 -0.04 7.03 6.82 3nwnA1 ASN 316 HD22 0.03 0.13 -0.19 -0.04 7.74 7.67 3nwnA1 ILE 317 H 0.05 0.68 0.36 -0.55 8.25 8.78 3nwnA1 ILE 317 HA 0.07 -0.02 0.85 -0.75 4.18 4.33 3nwnA1 ILE 317 HB 0.07 -0.04 0.09 -0.04 1.89 1.97 3nwnA1 ILE 317 HG12 0.10 0.07 -0.13 -0.04 1.49 1.49 3nwnA1 ILE 317 HG13 0.12 0.01 -0.20 -0.04 1.21 1.10 3nwnA1 ILE 317 HG23 0.04 0.03 -0.27 -0.04 0.93 0.69 3nwnA1 ILE 317 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.79 3nwnA1 TYR 318 H 0.24 0.05 0.13 -0.55 8.29 8.16 3nwnA1 TYR 318 HA 0.03 0.14 0.69 -0.75 4.56 4.67 3nwnA1 TYR 318 HB2 -0.01 0.00 0.12 -0.04 3.06 3.13 3nwnA1 TYR 318 HB3 0.00 -0.19 0.04 -0.04 2.98 2.79 3nwnA1 TYR 318 HD2 -0.00 -0.06 -0.00 -0.04 7.15 7.04 3nwnA1 TYR 318 HE2 -0.01 0.09 -0.09 -0.04 6.85 6.79 3nwnA1 GLY 319 H 0.20 0.21 0.14 -0.55 8.43 8.44 3nwnA1 GLY 319 HA2 0.22 0.21 0.72 -0.51 4.01 4.65 3nwnA1 GLY 319 HA3 0.34 0.09 0.34 -0.51 4.01 4.28 3nwnA1 GLU 320 H 0.13 0.03 -0.23 -0.55 8.60 7.98 3nwnA1 GLU 320 HA -0.06 0.28 0.66 -0.75 4.29 4.42 3nwnA1 GLU 320 HB2 0.03 -0.03 0.04 -0.04 2.09 2.09 3nwnA1 GLU 320 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 3nwnA1 GLU 320 HG2 0.03 0.24 -0.03 -0.04 2.34 2.55 3nwnA1 GLU 320 HG3 0.10 -0.09 -0.29 -0.04 2.34 2.02 3nwnA1 ALA 321 H -0.07 0.25 0.17 -0.55 8.40 8.20 3nwnA1 ALA 321 HA -0.08 0.13 0.35 -0.75 4.34 3.99 3nwnA1 ALA 321 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 3nwnA1 ALA 322 H -0.07 0.09 -0.07 -0.55 8.40 7.80 3nwnA1 ALA 322 HA -0.06 0.12 0.30 -0.75 4.34 3.95 3nwnA1 ALA 322 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 3nwnA1 GLN 323 H -0.11 0.23 -0.57 -0.55 8.47 7.46 3nwnA1 GLN 323 HA -0.13 0.20 0.89 -0.75 4.36 4.56 3nwnA1 GLN 323 HB2 -0.14 0.05 0.00 -0.04 2.15 2.02 3nwnA1 GLN 323 HB3 -0.10 -0.09 0.15 -0.04 2.02 1.94 3nwnA1 GLN 323 HG2 -0.93 0.01 -0.00 -0.04 2.40 1.43 3nwnA1 GLN 323 HG3 -0.34 0.08 -0.04 -0.04 2.39 2.05 3nwnA1 GLN 323 HE21 -0.37 0.01 -0.06 -0.04 6.97 6.51 3nwnA1 GLN 323 HE22 -0.53 0.06 -0.06 -0.04 7.69 7.12 3nwnA1 LEU 324 H -0.07 0.60 -0.11 -0.55 8.37 8.24 3nwnA1 LEU 324 HA -0.05 0.03 0.26 -0.75 4.35 3.83 3nwnA1 LEU 324 HB2 -0.04 0.16 0.16 -0.04 1.64 1.88 3nwnA1 LEU 324 HB3 -0.04 0.01 -0.06 -0.04 1.64 1.52 3nwnA1 LEU 324 HG -0.07 0.01 0.01 -0.04 1.64 1.55 3nwnA1 LEU 324 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 3nwnA1 LEU 324 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 3nwnA1 GLU 325 H -0.06 0.15 -0.30 -0.55 8.60 7.84 3nwnA1 GLU 325 HA -0.10 0.15 0.51 -0.75 4.29 4.10 3nwnA1 GLU 325 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 3nwnA1 GLU 325 HB3 -0.07 0.05 -0.05 -0.04 1.99 1.87 3nwnA1 GLU 326 H -0.07 0.16 -0.03 -0.55 8.60 8.12 3nwnA1 GLU 326 HA -0.08 0.13 0.63 -0.75 4.29 4.22 3nwnA1 GLU 326 HB2 -0.05 0.10 0.18 -0.04 2.09 2.27 3nwnA1 GLU 326 HB3 -0.03 -0.07 0.01 -0.04 1.99 1.86 3nwnA1 GLU 326 HG2 -0.06 0.01 0.06 -0.04 2.34 2.31 3nwnA1 GLU 326 HG3 -0.05 -0.02 0.07 -0.04 2.34 2.30 3nwnA1 THR 327 H -0.04 0.53 -0.07 -0.55 8.28 8.15 3nwnA1 THR 327 HA -0.01 -0.01 0.48 -0.75 4.39 4.10 3nwnA1 THR 327 HB -0.04 0.07 0.08 -0.04 4.32 4.39 3nwnA1 THR 327 HG23 -0.03 0.02 -0.20 -0.04 1.22 0.97 3nwnA1 LEU 328 H -0.13 0.52 -0.19 -0.55 8.37 8.02 3nwnA1 LEU 328 HA -0.28 0.03 0.35 -0.75 4.35 3.70 3nwnA1 LEU 328 HB2 -0.24 0.15 0.15 -0.04 1.64 1.66 3nwnA1 LEU 328 HB3 -0.34 0.08 0.01 -0.04 1.64 1.35 3nwnA1 LEU 328 HG -0.74 -0.01 -0.08 -0.04 1.64 0.78 3nwnA1 LEU 328 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.67 3nwnA1 LEU 328 HD23 -1.15 0.00 -0.08 -0.04 0.89 -0.38 3nwnA1 SER 329 H -0.15 0.39 -0.23 -0.55 8.46 7.93 3nwnA1 SER 329 HA -0.12 0.06 0.50 -0.75 4.49 4.18 3nwnA1 SER 329 HB2 -0.07 0.03 0.12 -0.04 3.95 3.99 3nwnA1 SER 329 HB3 -0.10 0.00 0.08 -0.04 3.93 3.87 3nwnA1 SER 330 H -0.04 0.50 -0.21 -0.55 8.46 8.17 3nwnA1 SER 330 HA 0.25 0.02 0.39 -0.75 4.49 4.39 3nwnA1 SER 330 HB2 0.02 0.13 0.11 -0.04 3.95 4.17 3nwnA1 SER 330 HB3 0.17 -0.03 -0.05 -0.04 3.93 3.98 3nwnA1 LEU 331 H -0.20 0.54 -0.13 -0.55 8.37 8.04 3nwnA1 LEU 331 HA -0.22 0.01 0.43 -0.75 4.35 3.82 3nwnA1 LEU 331 HB2 -0.89 0.06 0.04 -0.04 1.64 0.82 3nwnA1 LEU 331 HB3 -1.39 -0.01 -0.09 -0.04 1.64 0.11 3nwnA1 LEU 331 HG -0.19 0.07 -0.06 -0.04 1.64 1.42 3nwnA1 LEU 331 HD13 -0.20 -0.02 -0.20 -0.04 0.93 0.47 3nwnA1 LEU 331 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.61 3nwnA1 ARG 332 H -0.23 0.63 -0.17 -0.55 8.46 8.13 3nwnA1 ARG 332 HA 0.11 0.05 0.54 -0.75 4.34 4.29 3nwnA1 ARG 332 HB2 -0.04 0.08 0.13 -0.04 1.90 2.03 3nwnA1 ARG 332 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.77 3nwnA1 ARG 332 HG2 0.30 -0.02 0.00 -0.04 1.67 1.91 3nwnA1 ARG 332 HG3 -0.09 0.12 -0.00 -0.04 1.67 1.65 3nwnA1 ARG 332 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 3nwnA1 ARG 332 HD3 -0.10 -0.03 -0.04 -0.04 3.22 3.02 3nwnA1 PHE 333 H 0.09 0.36 -0.30 -0.55 8.34 7.94 3nwnA1 PHE 333 HA -0.08 0.07 0.50 -0.75 4.62 4.35 3nwnA1 PHE 333 HB2 -0.06 0.02 0.08 -0.04 3.15 3.15 3nwnA1 PHE 333 HB3 -0.28 0.09 0.16 -0.04 3.06 3.00 3nwnA1 PHE 333 HD2 -0.27 0.02 -0.19 -0.04 7.28 6.80 3nwnA1 PHE 333 HE2 -0.15 -0.02 -0.13 -0.04 7.38 7.04 3nwnA1 PHE 333 HZ -0.07 -0.00 -0.16 -0.04 7.32 7.05 3nwnA1 ALA 334 H 0.07 0.66 0.04 -0.55 8.40 8.63 3nwnA1 ALA 334 HA 0.03 -0.01 0.39 -0.75 4.34 3.99 3nwnA1 ALA 334 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 3nwnA1 SER 335 H -0.03 0.36 -0.59 -0.55 8.46 7.66 3nwnA1 SER 335 HA 0.01 0.03 0.33 -0.75 4.49 4.10 3nwnA1 SER 335 HB2 0.13 0.12 0.11 -0.04 3.95 4.26 3nwnA1 SER 335 HB3 0.14 -0.05 0.10 -0.04 3.93 4.08 3nwnA1 ARG 336 H -0.14 0.43 -0.32 -0.55 8.46 7.88 3nwnA1 ARG 336 HA -0.08 0.06 0.61 -0.75 4.34 4.18 3nwnA1 ARG 336 HB2 -0.37 0.17 0.12 -0.04 1.90 1.78 3nwnA1 ARG 336 HB3 -0.21 -0.02 -0.06 -0.04 1.80 1.47 3nwnA1 ARG 336 HG2 -0.09 -0.02 0.01 -0.04 1.67 1.53 3nwnA1 ARG 336 HG3 -0.07 0.04 0.02 -0.04 1.67 1.62 3nwnA1 ARG 336 HD2 -0.19 -0.02 0.03 -0.04 3.22 3.00 3nwnA1 ARG 336 HD3 -0.14 -0.03 -0.03 -0.04 3.22 2.98 3nwnA1 MET 337 H -0.13 0.41 -0.27 -0.55 8.47 7.93 3nwnA1 MET 337 HA -0.11 0.07 0.28 -0.75 4.52 4.00 3nwnA1 MET 337 HB2 -0.08 0.07 0.04 -0.04 2.15 2.14 3nwnA1 MET 337 HB3 -0.06 -0.00 -0.09 -0.04 2.03 1.83 3nwnA1 MET 337 HG2 -0.20 0.06 0.03 -0.04 2.63 2.48 3nwnA1 MET 337 HG3 -0.05 -0.07 0.04 -0.04 2.56 2.45 3nwnA1 MET 337 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 3nwnA1 LYS 338 H -0.06 0.20 -0.19 -0.55 8.42 7.81 3nwnA1 LYS 338 HA -0.08 0.11 0.46 -0.75 4.32 4.06 3nwnA1 LYS 338 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 3nwnA1 LYS 338 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 3nwnA1 LYS 338 HG2 -0.03 0.15 0.02 -0.04 1.46 1.56 3nwnA1 LYS 338 HG3 -0.03 0.02 -0.31 -0.04 1.46 1.10 3nwnA1 LYS 338 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.61 3nwnA1 LYS 338 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 3nwnA1 LYS 338 HE2 -0.01 0.02 0.14 -0.04 2.99 3.10 3nwnA1 LYS 338 HE3 0.02 0.11 0.15 -0.04 2.99 3.22 3nwnA1 LEU 339 H -0.05 0.24 -0.45 -0.55 8.37 7.56 3nwnA1 LEU 339 HA -0.03 0.11 0.71 -0.75 4.35 4.38 3nwnA1 LEU 339 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 3nwnA1 LEU 339 HB3 -0.03 0.05 0.19 -0.04 1.64 1.81 3nwnA1 LEU 339 HG -0.04 0.02 0.02 -0.04 1.64 1.61 3nwnA1 LEU 339 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 3nwnA1 LEU 339 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3nwnA1 VAL 340 H -0.05 0.25 -0.35 -0.55 8.24 7.53 3nwnA1 VAL 340 HA -0.03 0.15 -0.02 -0.75 4.13 3.48 3nwnA1 VAL 340 HB -0.04 0.09 0.11 -0.04 2.12 2.24 3nwnA1 VAL 340 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.93 3nwnA1 VAL 340 HG23 -0.06 -0.00 0.01 -0.04 0.95 0.86