============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 5 1.000 9.325 39.953 30.280 -99.200 -91.000 TRP 14 1.040 23.117 39.040 27.477 -99.200 -91.000 TRP6 14 1.020 23.178 40.486 29.334 -99.200 -91.000 HIS 15 0.900 19.258 37.751 21.816 -99.200 -91.000 TYR 19 0.840 19.880 39.219 10.302 -99.200 -91.000 TYR 21 0.840 26.167 35.400 1.914 -99.200 -91.000 TYR 24 0.840 16.782 35.435 13.350 -99.200 -91.000 TRP 35 1.040 37.184 35.255 20.203 -99.200 -91.000 TRP6 35 1.020 37.235 33.375 18.769 -99.200 -91.000 HIS 41 0.900 20.761 24.155 16.271 -99.200 -91.000 TYR 43 0.840 29.677 24.809 9.593 -99.200 -91.000 TYR 47 0.840 28.517 31.302 10.453 -99.200 -91.000 TRP 50 1.040 21.860 44.592 12.739 -99.200 -91.000 TRP6 50 1.020 19.710 44.445 11.780 -99.200 -91.000 PHE 57 1.000 11.639 44.000 9.001 -99.200 -91.000 HIS 65 0.900 26.870 46.595 9.240 -99.200 -91.000 PHE 67 1.000 30.603 42.492 6.592 -99.200 -91.000 HIS 74 0.900 32.988 20.240 21.802 -99.200 -91.000 PHE 77 1.000 25.365 19.585 16.242 -99.200 -91.000 PHE 83 1.000 18.513 7.184 15.126 -99.200 -91.000 TYR 86 0.840 17.785 11.974 14.205 -99.200 -91.000 TYR 88 0.840 19.450 17.019 17.313 -99.200 -91.000 TRP 128 1.040 14.814 39.907 17.384 -99.200 -91.000 TRP6 128 1.020 17.103 40.219 17.868 -99.200 -91.000 PHE 136 1.000 8.130 26.471 13.507 -99.200 -91.000 PHE 138 1.000 11.394 32.537 12.616 -99.200 -91.000 TYR 143 0.840 7.556 39.222 22.230 -99.200 -91.000 HIS 159 0.900 11.623 16.817 24.918 -99.200 -91.000 TRP 200 1.040 17.784 18.906 22.061 -99.200 -91.000 TRP6 200 1.020 16.127 17.352 22.695 -99.200 -91.000 HIS 202 0.900 6.922 17.860 20.895 -99.200 -91.000 TYR 214 0.840 16.624 26.240 27.110 -99.200 -91.000 PHE 220 1.000 30.220 21.501 25.908 -99.200 -91.000 TRP 223 1.040 36.096 23.601 22.207 -99.200 -91.000 TRP6 223 1.020 34.532 25.063 21.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgfG1 ILE 16 HA -0.02 -0.17 0.08 -0.75 4.18 3.32 1sgfG1 ILE 16 HB -0.03 -0.00 -0.11 -0.04 1.89 1.71 1sgfG1 ILE 16 HG12 -0.06 -0.06 -0.21 -0.04 1.49 1.12 1sgfG1 ILE 16 HG13 -0.06 0.05 -0.25 -0.04 1.21 0.91 1sgfG1 ILE 16 HG23 0.03 -0.04 -0.51 -0.04 0.93 0.36 1sgfG1 ILE 16 HD13 0.00 -0.02 -0.30 -0.04 0.88 0.52 1sgfG1 VAL 17 H 0.01 0.50 0.06 -0.55 8.24 8.27 1sgfG1 VAL 17 HA 0.01 0.18 0.94 -0.75 4.13 4.50 1sgfG1 VAL 17 HB 0.03 0.03 -0.12 -0.04 2.12 2.02 1sgfG1 VAL 17 HG13 0.02 -0.04 -0.57 -0.04 0.97 0.34 1sgfG1 VAL 17 HG23 0.04 0.09 -0.20 -0.04 0.95 0.84 1sgfG1 GLY 18 H 0.07 0.16 0.17 -0.55 8.43 8.29 1sgfG1 GLY 18 HA2 0.08 -0.01 0.36 -0.51 4.01 3.92 1sgfG1 GLY 18 HA3 0.06 0.28 0.53 -0.51 4.01 4.37 1sgfG1 GLY 19 H 0.17 0.11 -0.14 -0.55 8.43 8.02 1sgfG1 GLY 19 HA2 0.12 0.15 0.94 -0.51 4.01 4.71 1sgfG1 GLY 19 HA3 0.07 0.07 0.16 -0.51 4.01 3.80 1sgfG1 PHE 20 H -0.31 0.65 0.35 -0.55 8.34 8.47 1sgfG1 PHE 20 HA -0.27 0.14 0.89 -0.75 4.62 4.62 1sgfG1 PHE 20 HB2 -0.14 -0.00 0.09 -0.04 3.15 3.06 1sgfG1 PHE 20 HB3 -0.09 0.01 -0.06 -0.04 3.06 2.88 1sgfG1 PHE 20 HD2 -0.08 0.13 -0.10 -0.04 7.28 7.18 1sgfG1 PHE 20 HE2 -0.05 -0.06 -0.11 -0.04 7.38 7.12 1sgfG1 PHE 20 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.11 1sgfG1 LYS 21 H -0.35 0.10 0.13 -0.55 8.42 7.75 1sgfG1 LYS 21 HA -0.65 0.05 0.44 -0.75 4.32 3.41 1sgfG1 LYS 21 HB2 -0.12 0.01 0.10 -0.04 1.87 1.81 1sgfG1 LYS 21 HB3 -0.16 0.02 0.05 -0.04 1.79 1.67 1sgfG1 LYS 21 HG2 -0.11 -0.01 0.03 -0.04 1.46 1.33 1sgfG1 LYS 21 HG3 -0.74 0.01 0.04 -0.04 1.46 0.73 1sgfG1 LYS 21 HD2 -0.10 -0.03 0.13 -0.04 1.69 1.65 1sgfG1 LYS 21 HD3 -0.06 -0.00 0.05 -0.04 1.68 1.63 1sgfG1 LYS 21 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 1sgfG1 LYS 21 HE3 -0.22 0.01 0.10 -0.04 2.99 2.85 1sgfG1 CYS 22 H -0.26 0.66 0.40 -0.55 8.50 8.76 1sgfG1 CYS 22 HA -0.23 0.04 0.32 -0.75 4.58 3.95 1sgfG1 CYS 22 HB2 -0.21 0.04 0.01 -0.04 2.97 2.78 1sgfG1 CYS 22 HB3 -0.18 -0.15 0.01 -0.04 2.97 2.60 1sgfG1 GLU 23 H -0.04 0.12 0.07 -0.55 8.60 8.21 1sgfG1 GLU 23 HA -0.01 0.17 0.75 -0.75 4.29 4.44 1sgfG1 GLU 23 HB2 0.05 0.06 0.06 -0.04 2.09 2.22 1sgfG1 GLU 23 HB3 0.00 -0.03 0.20 -0.04 1.99 2.12 1sgfG1 GLU 23 HG2 -0.01 -0.05 -0.16 -0.04 2.34 2.07 1sgfG1 GLU 23 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 1sgfG1 LYS 24 H -0.04 0.28 0.05 -0.55 8.42 8.16 1sgfG1 LYS 24 HA -0.06 0.06 0.30 -0.75 4.32 3.87 1sgfG1 LYS 24 HB2 -0.03 0.00 0.07 -0.04 1.87 1.87 1sgfG1 LYS 24 HB3 -0.04 -0.08 0.12 -0.04 1.79 1.76 1sgfG1 LYS 24 HG2 -0.04 0.04 -0.10 -0.04 1.46 1.32 1sgfG1 LYS 24 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 1sgfG1 LYS 24 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1sgfG1 LYS 24 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1sgfG1 LYS 24 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1sgfG1 LYS 24 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1sgfG1 ASN 25 H -0.05 0.10 0.17 -0.55 8.53 8.20 1sgfG1 ASN 25 HA -0.11 0.18 0.55 -0.75 4.76 4.62 1sgfG1 ASN 25 HB2 -0.05 -0.08 0.11 -0.04 2.88 2.82 1sgfG1 ASN 25 HB3 -0.06 0.06 0.08 -0.04 2.79 2.83 1sgfG1 ASN 25 HD21 -0.02 -0.13 -0.32 -0.04 7.03 6.52 1sgfG1 ASN 25 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.58 1sgfG1 SER 26 H -0.11 0.64 -0.35 -0.55 8.46 8.09 1sgfG1 SER 26 HA -0.12 0.02 0.34 -0.75 4.49 3.98 1sgfG1 SER 26 HB2 -0.07 -0.04 -0.02 -0.04 3.95 3.78 1sgfG1 SER 26 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.98 1sgfG1 GLN 27 H -0.34 0.18 -0.34 -0.55 8.47 7.42 1sgfG1 GLN 27 HA -1.64 0.25 1.08 -0.75 4.36 3.30 1sgfG1 GLN 27 HB2 -0.39 0.06 0.18 -0.04 2.15 1.95 1sgfG1 GLN 27 HB3 -0.53 -0.05 0.12 -0.04 2.02 1.53 1sgfG1 GLN 27 HG2 -0.25 -0.13 -0.30 -0.04 2.40 1.68 1sgfG1 GLN 27 HG3 -0.23 0.01 -0.09 -0.04 2.39 2.05 1sgfG1 GLN 27 HE21 0.21 -0.02 -0.10 -0.04 6.97 7.02 1sgfG1 GLN 27 HE22 -0.02 -0.09 -0.18 -0.04 7.69 7.36 1sgfG1 PRO 28 HA -0.18 0.19 0.49 -0.51 4.44 4.43 1sgfG1 PRO 28 HB2 -0.03 0.03 -0.06 -0.04 2.28 2.18 1sgfG1 PRO 28 HB3 -0.07 -0.02 -0.40 -0.04 2.02 1.49 1sgfG1 PRO 28 HG2 -0.13 0.03 0.01 -0.04 2.03 1.89 1sgfG1 PRO 28 HG3 -0.20 0.11 0.02 -0.04 2.03 1.92 1sgfG1 PRO 28 HD2 -1.26 0.05 0.09 -0.04 3.68 2.51 1sgfG1 PRO 28 HD3 -0.72 0.26 -0.59 -0.04 3.65 2.55 1sgfG1 TRP 29 H -1.02 0.04 -0.22 -0.55 7.97 6.22 1sgfG1 TRP 29 HA 0.06 0.18 0.76 -0.75 4.62 4.86 1sgfG1 TRP 29 HB2 0.03 -0.14 0.19 -0.04 3.23 3.27 1sgfG1 TRP 29 HB3 0.04 0.13 0.17 -0.04 3.23 3.53 1sgfG1 TRP 29 HD1 0.04 0.02 -0.10 -0.04 7.22 7.15 1sgfG1 TRP 29 HE1 0.03 -0.05 -0.01 -0.04 10.20 10.13 1sgfG1 TRP 29 HE3 0.03 0.15 -0.14 -0.04 7.59 7.59 1sgfG1 TRP 29 HZ2 0.01 -0.08 0.04 -0.04 7.44 7.36 1sgfG1 TRP 29 HZ3 0.02 0.00 -0.00 -0.04 7.13 7.11 1sgfG1 TRP 29 HH2 0.01 -0.03 0.08 -0.04 7.19 7.20 1sgfG1 HIS 30 H -0.25 0.20 -0.30 -0.55 8.41 7.51 1sgfG1 HIS 30 HA 0.14 0.25 0.72 -0.75 4.63 4.98 1sgfG1 HIS 30 HB2 -0.22 -0.12 0.17 -0.04 3.26 3.06 1sgfG1 HIS 30 HB3 -0.14 0.07 0.12 -0.04 3.20 3.21 1sgfG1 HIS 30 HD2 0.16 -0.01 -0.27 -0.04 6.97 6.81 1sgfG1 HIS 30 HE1 -0.08 0.23 -0.16 -0.04 7.75 7.70 1sgfG1 VAL 31 H -0.14 0.35 0.34 -0.55 8.24 8.24 1sgfG1 VAL 31 HA 0.30 0.25 0.86 -0.75 4.13 4.79 1sgfG1 VAL 31 HB 0.09 -0.09 -0.20 -0.04 2.12 1.88 1sgfG1 VAL 31 HG13 0.16 -0.01 -0.32 -0.04 0.97 0.75 1sgfG1 VAL 31 HG23 0.14 0.03 -0.32 -0.04 0.95 0.75 1sgfG1 ALA 32 H 0.38 0.51 0.25 -0.55 8.40 9.00 1sgfG1 ALA 32 HA 0.44 0.20 0.94 -0.75 4.34 5.16 1sgfG1 ALA 32 HB3 0.39 -0.01 0.07 -0.04 1.41 1.81 1sgfG1 VAL 33 H -0.01 0.86 0.28 -0.55 8.24 8.82 1sgfG1 VAL 33 HA 0.12 0.19 0.92 -0.75 4.13 4.61 1sgfG1 VAL 33 HB -0.07 -0.13 0.12 -0.04 2.12 2.00 1sgfG1 VAL 33 HG13 0.12 0.02 -0.10 -0.04 0.97 0.97 1sgfG1 VAL 33 HG23 0.02 0.00 -0.29 -0.04 0.95 0.64 1sgfG1 TYR 34 H 0.18 0.61 0.29 -0.55 8.29 8.81 1sgfG1 TYR 34 HA -0.10 0.16 0.88 -0.75 4.56 4.75 1sgfG1 TYR 34 HB2 -0.15 -0.07 -0.08 -0.04 3.06 2.71 1sgfG1 TYR 34 HB3 -0.13 0.14 -0.30 -0.04 2.98 2.65 1sgfG1 TYR 34 HD2 -0.04 0.04 -0.55 -0.04 7.15 6.57 1sgfG1 TYR 34 HE2 0.16 0.01 -0.12 -0.04 6.85 6.85 1sgfG1 ARG 35 H 0.00 0.79 -0.01 -0.55 8.46 8.69 1sgfG1 ARG 35 HA -0.23 0.29 0.74 -0.75 4.34 4.38 1sgfG1 ARG 35 HB2 -0.11 0.06 -0.01 -0.04 1.90 1.80 1sgfG1 ARG 35 HB3 -0.03 -0.03 0.18 -0.04 1.80 1.88 1sgfG1 ARG 35 HG2 -0.26 0.03 0.09 -0.04 1.67 1.48 1sgfG1 ARG 35 HG3 -0.17 -0.04 0.08 -0.04 1.67 1.50 1sgfG1 ARG 35 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 1sgfG1 ARG 35 HD3 0.17 -0.07 -0.08 -0.04 3.22 3.21 1sgfG1 TYR 36 H -0.24 0.15 -0.21 -0.55 8.29 7.44 1sgfG1 TYR 36 HA -0.02 0.04 0.26 -0.75 4.56 4.09 1sgfG1 TYR 36 HB2 -0.03 0.14 0.08 -0.04 3.06 3.21 1sgfG1 TYR 36 HB3 -0.03 0.01 0.16 -0.04 2.98 3.07 1sgfG1 TYR 36 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 1sgfG1 TYR 36 HE2 -0.05 0.01 -0.06 -0.04 6.85 6.70 1sgfG1 THR 38 H 0.14 0.14 0.25 -0.55 8.28 8.27 1sgfG1 THR 38 HA -0.03 0.17 0.50 -0.75 4.39 4.27 1sgfG1 THR 38 HB 0.02 0.01 0.09 -0.04 4.32 4.40 1sgfG1 THR 38 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18 1sgfG1 GLN 39 H 0.10 0.42 -0.06 -0.55 8.47 8.39 1sgfG1 GLN 39 HA 0.10 0.15 0.90 -0.75 4.36 4.76 1sgfG1 GLN 39 HB2 0.04 0.04 0.13 -0.04 2.15 2.31 1sgfG1 GLN 39 HB3 0.01 0.15 0.00 -0.04 2.02 2.14 1sgfG1 GLN 39 HG2 0.02 0.02 0.01 -0.04 2.40 2.40 1sgfG1 GLN 39 HG3 0.04 -0.06 -0.23 -0.04 2.39 2.10 1sgfG1 GLN 39 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1sgfG1 GLN 39 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1sgfG1 TYR 40 H 0.06 0.10 0.15 -0.55 8.29 8.05 1sgfG1 TYR 40 HA -0.96 0.05 0.43 -0.75 4.56 3.32 1sgfG1 TYR 40 HB2 -0.24 -0.00 0.09 -0.04 3.06 2.87 1sgfG1 TYR 40 HB3 -0.14 -0.02 0.07 -0.04 2.98 2.84 1sgfG1 TYR 40 HD2 -0.20 -0.03 -0.16 -0.04 7.15 6.72 1sgfG1 TYR 40 HE2 0.24 -0.01 -0.06 -0.04 6.85 6.97 1sgfG1 LEU 41 H -0.86 0.40 0.35 -0.55 8.37 7.71 1sgfG1 LEU 41 HA -0.14 0.12 0.91 -0.75 4.35 4.49 1sgfG1 LEU 41 HB2 -0.16 -0.07 -0.16 -0.04 1.64 1.21 1sgfG1 LEU 41 HB3 -0.19 0.12 0.04 -0.04 1.64 1.56 1sgfG1 LEU 41 HG -0.04 -0.03 -0.14 -0.04 1.64 1.39 1sgfG1 LEU 41 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1sgfG1 LEU 41 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 1sgfG1 CYS 42 H -0.48 0.46 0.39 -0.55 8.50 8.33 1sgfG1 CYS 42 HA -0.10 0.07 0.62 -0.75 4.58 4.41 1sgfG1 CYS 42 HB2 -0.09 -0.03 -0.05 -0.04 2.97 2.76 1sgfG1 CYS 42 HB3 -0.06 0.23 0.15 -0.04 2.97 3.25 1sgfG1 GLY 43 H 0.06 0.63 0.22 -0.55 8.43 8.80 1sgfG1 GLY 43 HA2 0.23 0.16 0.94 -0.51 4.01 4.83 1sgfG1 GLY 43 HA3 0.15 -0.01 0.38 -0.51 4.01 4.02 1sgfG1 GLY 44 H -0.24 0.29 0.32 -0.55 8.43 8.26 1sgfG1 GLY 44 HA2 -0.03 0.36 0.69 -0.51 4.01 4.52 1sgfG1 GLY 44 HA3 0.00 -0.06 0.26 -0.51 4.01 3.70 1sgfG1 VAL 45 H 0.04 0.67 0.40 -0.55 8.24 8.80 1sgfG1 VAL 45 HA 0.16 0.34 0.91 -0.75 4.13 4.78 1sgfG1 VAL 45 HB 0.06 0.02 -0.14 -0.04 2.12 2.02 1sgfG1 VAL 45 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 1sgfG1 VAL 45 HG23 0.11 -0.01 -0.02 -0.04 0.95 0.99 1sgfG1 LEU 46 H 0.23 0.48 0.32 -0.55 8.37 8.85 1sgfG1 LEU 46 HA 0.13 0.05 0.92 -0.75 4.35 4.70 1sgfG1 LEU 46 HB2 0.15 0.05 0.02 -0.04 1.64 1.81 1sgfG1 LEU 46 HB3 0.20 0.02 0.13 -0.04 1.64 1.95 1sgfG1 LEU 46 HG 0.13 -0.05 -0.38 -0.04 1.64 1.29 1sgfG1 LEU 46 HD13 0.11 0.04 -0.06 -0.04 0.93 0.97 1sgfG1 LEU 46 HD23 0.11 -0.01 -0.30 -0.04 0.89 0.65 1sgfG1 LEU 47 H 0.13 0.33 0.30 -0.55 8.37 8.58 1sgfG1 LEU 47 HA 0.06 0.29 0.96 -0.75 4.35 4.91 1sgfG1 LEU 47 HB2 0.07 -0.02 0.01 -0.04 1.64 1.67 1sgfG1 LEU 47 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1sgfG1 LEU 47 HG 0.07 0.04 -0.12 -0.04 1.64 1.59 1sgfG1 LEU 47 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1sgfG1 LEU 47 HD23 0.01 0.00 -0.18 -0.04 0.89 0.69 1sgfG1 ASP 48 H 0.18 0.42 0.28 -0.55 8.40 8.72 1sgfG1 ASP 48 HA 0.11 0.22 0.77 -0.75 4.63 4.98 1sgfG1 ASP 48 HB2 0.13 0.02 -0.17 -0.04 2.71 2.64 1sgfG1 ASP 48 HB3 0.41 -0.07 -0.05 -0.04 2.70 2.95 1sgfG1 PRO 49 HA 0.07 0.07 0.38 -0.51 4.44 4.45 1sgfG1 PRO 49 HB2 0.05 -0.00 0.06 -0.04 2.28 2.35 1sgfG1 PRO 49 HB3 0.04 0.17 0.13 -0.04 2.02 2.32 1sgfG1 PRO 49 HG2 0.05 0.04 0.09 -0.04 2.03 2.18 1sgfG1 PRO 49 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1sgfG1 PRO 49 HD2 0.09 0.10 0.20 -0.04 3.68 4.02 1sgfG1 PRO 49 HD3 0.08 0.18 0.16 -0.04 3.65 4.03 1sgfG1 ASN 50 H 0.11 0.08 -0.42 -0.55 8.53 7.75 1sgfG1 ASN 50 HA -0.08 0.18 0.88 -0.75 4.76 4.99 1sgfG1 ASN 50 HB2 -0.26 0.12 0.14 -0.04 2.88 2.84 1sgfG1 ASN 50 HB3 -0.08 0.00 -0.07 -0.04 2.79 2.61 1sgfG1 ASN 50 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 1sgfG1 ASN 50 HD22 -0.16 0.07 0.05 -0.04 7.74 7.65 1sgfG1 TRP 51 H 0.14 0.60 -0.12 -0.55 7.97 8.04 1sgfG1 TRP 51 HA -0.01 0.15 0.70 -0.75 4.62 4.71 1sgfG1 TRP 51 HB2 -0.00 -0.15 -0.01 -0.04 3.23 3.02 1sgfG1 TRP 51 HB3 -0.01 0.01 -0.08 -0.04 3.23 3.10 1sgfG1 TRP 51 HD1 -0.02 -0.16 -0.24 -0.04 7.22 6.76 1sgfG1 TRP 51 HE1 -0.03 0.05 0.01 -0.04 10.20 10.19 1sgfG1 TRP 51 HE3 -0.04 -0.04 -0.21 -0.04 7.59 7.25 1sgfG1 TRP 51 HZ2 -0.06 0.02 0.03 -0.04 7.44 7.39 1sgfG1 TRP 51 HZ3 -0.06 -0.03 -0.24 -0.04 7.13 6.75 1sgfG1 TRP 51 HH2 -0.08 0.00 -0.08 -0.04 7.19 7.00 1sgfG1 VAL 52 H 0.21 0.72 0.34 -0.55 8.24 8.95 1sgfG1 VAL 52 HA 0.13 0.12 1.04 -0.75 4.13 4.67 1sgfG1 VAL 52 HB 0.06 0.02 0.01 -0.04 2.12 2.17 1sgfG1 VAL 52 HG13 0.07 0.01 -0.24 -0.04 0.97 0.77 1sgfG1 VAL 52 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.77 1sgfG1 LEU 53 H 0.08 0.74 0.39 -0.55 8.37 9.04 1sgfG1 LEU 53 HA 0.08 0.25 1.18 -0.75 4.35 5.11 1sgfG1 LEU 53 HB2 0.07 -0.07 -0.02 -0.04 1.64 1.58 1sgfG1 LEU 53 HB3 0.06 0.06 0.17 -0.04 1.64 1.88 1sgfG1 LEU 53 HG 0.03 0.01 -0.22 -0.04 1.64 1.42 1sgfG1 LEU 53 HD13 0.09 0.08 0.01 -0.04 0.93 1.06 1sgfG1 LEU 53 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 1sgfG1 THR 54 H 0.00 0.66 0.35 -0.55 8.28 8.75 1sgfG1 THR 54 HA -0.03 0.25 0.88 -0.75 4.39 4.73 1sgfG1 THR 54 HB -0.03 0.00 -0.14 -0.04 4.32 4.11 1sgfG1 THR 54 HG23 -0.10 0.02 -0.25 -0.04 1.22 0.85 1sgfG1 ALA 55 H -0.14 0.18 0.16 -0.55 8.40 8.05 1sgfG1 ALA 55 HA -0.17 0.14 0.51 -0.75 4.34 4.06 1sgfG1 ALA 55 HB3 -0.36 -0.00 0.02 -0.04 1.41 1.02 1sgfG1 ALA 56 H -0.32 0.09 -0.23 -0.55 8.40 7.39 1sgfG1 ALA 56 HA -0.18 0.16 0.22 -0.75 4.34 3.78 1sgfG1 ALA 56 HB3 -0.61 0.03 0.09 -0.04 1.41 0.88 1sgfG1 HIS 57 H -0.52 0.06 -0.20 -0.55 8.41 7.20 1sgfG1 HIS 57 HA -0.14 0.10 0.40 -0.75 4.63 4.24 1sgfG1 HIS 57 HB2 -0.02 0.13 0.17 -0.04 3.26 3.51 1sgfG1 HIS 57 HB3 -0.17 -0.04 0.05 -0.04 3.20 3.00 1sgfG1 HIS 57 HD2 -0.05 0.05 -0.18 -0.04 6.97 6.75 1sgfG1 HIS 57 HE1 -0.05 0.09 0.13 -0.04 7.75 7.87 1sgfG1 CYS 58 H -0.19 0.26 -1.02 -0.55 8.50 7.01 1sgfG1 CYS 58 HA 0.02 0.17 0.61 -0.75 4.58 4.62 1sgfG1 CYS 58 HB2 -0.07 0.16 -0.10 -0.04 2.97 2.91 1sgfG1 CYS 58 HB3 -0.01 -0.04 -0.03 -0.04 2.97 2.86 1sgfG1 TYR 59 H 0.17 0.19 -0.28 -0.55 8.29 7.82 1sgfG1 TYR 59 HA 0.25 -0.04 0.32 -0.75 4.56 4.34 1sgfG1 TYR 59 HB2 0.04 0.16 0.16 -0.04 3.06 3.38 1sgfG1 TYR 59 HB3 0.08 0.00 0.10 -0.04 2.98 3.12 1sgfG1 TYR 59 HD2 0.10 0.02 -0.08 -0.04 7.15 7.16 1sgfG1 TYR 59 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.81 1sgfG1 ASP 60 H -0.24 0.11 0.14 -0.55 8.40 7.86 1sgfG1 ASP 60 HA -0.14 0.16 0.52 -0.75 4.63 4.41 1sgfG1 ASP 60 HB2 -0.18 0.16 -0.05 -0.04 2.71 2.60 1sgfG1 ASP 60 HB3 -0.33 -0.19 0.18 -0.04 2.70 2.33 1sgfG1 ASP 61 H -0.25 0.13 0.11 -0.55 8.40 7.85 1sgfG1 ASP 61 HA -0.34 0.36 1.20 -0.75 4.63 5.10 1sgfG1 ASP 61 HB2 -0.09 0.01 0.18 -0.04 2.71 2.77 1sgfG1 ASP 61 HB3 -0.11 0.03 -0.06 -0.04 2.70 2.52 1sgfG1 ASN 63 H -0.70 0.22 -0.10 -0.55 8.53 7.41 1sgfG1 ASN 63 HA -0.37 0.13 0.48 -0.75 4.76 4.26 1sgfG1 ASN 63 HB2 -0.51 0.17 0.02 -0.04 2.88 2.53 1sgfG1 ASN 63 HB3 -0.93 -0.10 -0.11 -0.04 2.79 1.61 1sgfG1 ASN 63 HD21 -0.11 -0.02 -0.14 -0.04 7.03 6.72 1sgfG1 ASN 63 HD22 -0.19 0.08 0.08 -0.04 7.74 7.66 1sgfG1 TYR 64 H -0.08 0.25 0.08 -0.55 8.29 7.99 1sgfG1 TYR 64 HA -0.10 0.44 1.05 -0.75 4.56 5.19 1sgfG1 TYR 64 HB2 -0.04 -0.08 0.05 -0.04 3.06 2.95 1sgfG1 TYR 64 HB3 -0.04 0.07 -0.02 -0.04 2.98 2.95 1sgfG1 TYR 64 HD2 -0.07 0.04 -0.16 -0.04 7.15 6.92 1sgfG1 TYR 64 HE2 -0.10 0.17 -0.16 -0.04 6.85 6.72 1sgfG1 LYS 65 H 0.00 0.60 0.24 -0.55 8.42 8.71 1sgfG1 LYS 65 HA -0.05 0.10 0.84 -0.75 4.32 4.45 1sgfG1 LYS 65 HB2 -0.07 -0.02 0.00 -0.04 1.87 1.74 1sgfG1 LYS 65 HB3 -0.23 0.04 -0.06 -0.04 1.79 1.50 1sgfG1 LYS 65 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 1sgfG1 LYS 65 HG3 -0.03 -0.10 -0.05 -0.04 1.46 1.24 1sgfG1 LYS 65 HD2 -0.42 0.02 -0.09 -0.04 1.69 1.17 1sgfG1 LYS 65 HD3 -0.09 -0.03 -0.06 -0.04 1.68 1.46 1sgfG1 LYS 65 HE2 -0.30 0.10 -0.06 -0.04 2.99 2.68 1sgfG1 LYS 65 HE3 -0.38 -0.02 -0.08 -0.04 2.99 2.47 1sgfG1 VAL 66 H -0.09 0.60 0.24 -0.55 8.24 8.43 1sgfG1 VAL 66 HA 0.13 0.27 1.10 -0.75 4.13 4.87 1sgfG1 VAL 66 HB 0.03 0.04 -0.06 -0.04 2.12 2.09 1sgfG1 VAL 66 HG13 0.10 -0.02 -0.31 -0.04 0.97 0.70 1sgfG1 VAL 66 HG23 0.06 -0.01 -0.37 -0.04 0.95 0.60 1sgfG1 TRP 67 H 0.34 0.61 0.29 -0.55 7.97 8.67 1sgfG1 TRP 67 HA -0.01 0.19 0.93 -0.75 4.62 4.97 1sgfG1 TRP 67 HB2 -0.02 0.01 0.13 -0.04 3.23 3.32 1sgfG1 TRP 67 HB3 0.03 -0.07 0.06 -0.04 3.23 3.21 1sgfG1 TRP 67 HD1 -0.03 0.38 0.26 -0.04 7.22 7.79 1sgfG1 TRP 67 HE1 -0.13 -0.01 -0.07 -0.04 10.20 9.95 1sgfG1 TRP 67 HE3 -0.17 -0.03 -0.05 -0.04 7.59 7.29 1sgfG1 TRP 67 HZ2 -0.22 -0.01 -0.03 -0.04 7.44 7.14 1sgfG1 TRP 67 HZ3 -0.29 -0.00 0.03 -0.04 7.13 6.82 1sgfG1 TRP 67 HH2 -0.33 0.14 0.05 -0.04 7.19 7.01 1sgfG1 LEU 68 H 0.29 0.59 0.26 -0.55 8.37 8.96 1sgfG1 LEU 68 HA 0.16 0.20 0.95 -0.75 4.35 4.90 1sgfG1 LEU 68 HB2 0.10 -0.06 0.00 -0.04 1.64 1.65 1sgfG1 LEU 68 HB3 0.08 0.07 -0.10 -0.04 1.64 1.66 1sgfG1 LEU 68 HG 0.13 -0.04 -0.42 -0.04 1.64 1.26 1sgfG1 LEU 68 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.77 1sgfG1 LEU 68 HD23 0.10 0.02 -0.15 -0.04 0.89 0.82 1sgfG1 GLY 69 H 0.08 0.33 0.20 -0.55 8.43 8.50 1sgfG1 GLY 69 HA2 -0.01 0.20 0.38 -0.51 4.01 4.07 1sgfG1 GLY 69 HA3 -0.01 0.07 0.48 -0.51 4.01 4.03 1sgfG1 LYS 70 H 0.10 0.22 -0.01 -0.55 8.42 8.17 1sgfG1 LYS 70 HA -0.16 0.17 0.98 -0.75 4.32 4.55 1sgfG1 LYS 70 HB2 -0.13 0.03 -0.14 -0.04 1.87 1.59 1sgfG1 LYS 70 HB3 -0.39 -0.06 -0.22 -0.04 1.79 1.08 1sgfG1 LYS 70 HG2 -0.65 0.07 -0.53 -0.04 1.46 0.30 1sgfG1 LYS 70 HG3 -1.86 -0.01 -0.18 -0.04 1.46 -0.63 1sgfG1 LYS 70 HD2 -0.49 -0.08 0.03 -0.04 1.69 1.11 1sgfG1 LYS 70 HD3 -0.88 0.05 -0.04 -0.04 1.68 0.76 1sgfG1 LYS 70 HE2 -2.77 0.01 -0.05 -0.04 2.99 0.14 1sgfG1 LYS 70 HE3 -0.95 -0.11 -0.26 -0.04 2.99 1.63 1sgfG1 ASN 71 H -0.04 0.03 0.12 -0.55 8.53 8.09 1sgfG1 ASN 71 HA 0.12 0.23 0.91 -0.75 4.76 5.26 1sgfG1 ASN 71 HB2 -0.00 -0.04 0.06 -0.04 2.88 2.86 1sgfG1 ASN 71 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1sgfG1 ASN 71 HD21 -0.09 0.73 0.03 -0.04 7.03 7.66 1sgfG1 ASN 71 HD22 -0.07 -0.11 0.00 -0.04 7.74 7.53 1sgfG1 ASN 72 H -0.02 0.11 0.12 -0.55 8.53 8.20 1sgfG1 ASN 72 HA 0.22 0.49 0.81 -0.75 4.76 5.52 1sgfG1 ASN 72 HB2 0.08 0.04 -0.12 -0.04 2.88 2.83 1sgfG1 ASN 72 HB3 0.03 -0.06 0.08 -0.04 2.79 2.81 1sgfG1 ASN 72 HD21 0.10 -0.00 -0.08 -0.04 7.03 7.00 1sgfG1 ASN 72 HD22 0.09 0.03 -0.08 -0.04 7.74 7.75 1sgfG1 LEU 73 H -0.02 0.59 0.18 -0.55 8.37 8.58 1sgfG1 LEU 73 HA -0.46 0.10 0.37 -0.75 4.35 3.60 1sgfG1 LEU 73 HB2 0.07 -0.02 0.08 -0.04 1.64 1.72 1sgfG1 LEU 73 HB3 -0.03 0.02 0.09 -0.04 1.64 1.67 1sgfG1 LEU 73 HG -0.98 0.12 0.04 -0.04 1.64 0.78 1sgfG1 LEU 73 HD13 -0.49 0.01 0.01 -0.04 0.93 0.43 1sgfG1 LEU 73 HD23 -0.76 -0.01 -0.08 -0.04 0.89 0.00 1sgfG1 PHE 74 H 0.21 -0.01 -0.33 -0.55 8.34 7.66 1sgfG1 PHE 74 HA 0.05 0.29 0.97 -0.75 4.62 5.18 1sgfG1 PHE 74 HB2 0.02 -0.07 -0.00 -0.04 3.15 3.05 1sgfG1 PHE 74 HB3 0.02 -0.00 0.13 -0.04 3.06 3.17 1sgfG1 PHE 74 HD2 0.02 -0.08 -0.10 -0.04 7.28 7.09 1sgfG1 PHE 74 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 1sgfG1 PHE 74 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1sgfG1 LYS 75 H 0.02 0.29 -0.16 -0.55 8.42 8.01 1sgfG1 LYS 75 HA 0.05 0.20 0.92 -0.75 4.32 4.74 1sgfG1 LYS 75 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 1sgfG1 LYS 75 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 1sgfG1 LYS 75 HG2 0.06 0.09 -0.08 -0.04 1.46 1.49 1sgfG1 LYS 75 HG3 0.07 -0.10 -0.15 -0.04 1.46 1.24 1sgfG1 LYS 75 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1sgfG1 LYS 75 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1sgfG1 LYS 75 HE2 0.04 0.03 -0.02 -0.04 2.99 2.99 1sgfG1 LYS 75 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 1sgfG1 ASP 77 H 0.01 0.12 0.10 -0.55 8.40 8.08 1sgfG1 ASP 77 HA 0.00 0.15 0.58 -0.75 4.63 4.61 1sgfG1 ASP 77 HB2 0.02 -0.02 0.15 -0.04 2.71 2.81 1sgfG1 ASP 77 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 1sgfG1 GLU 78 H -0.05 0.33 0.11 -0.55 8.60 8.44 1sgfG1 GLU 78 HA -0.03 0.20 1.02 -0.75 4.29 4.73 1sgfG1 GLU 78 HB2 -0.16 0.07 0.15 -0.04 2.09 2.11 1sgfG1 GLU 78 HB3 -0.08 0.02 0.05 -0.04 1.99 1.93 1sgfG1 GLU 78 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.26 1sgfG1 GLU 78 HG3 -0.06 -0.04 -0.43 -0.04 2.34 1.77 1sgfG1 PRO 79 HA 0.02 0.13 0.44 -0.51 4.44 4.52 1sgfG1 PRO 79 HB2 0.00 0.01 0.02 -0.04 2.28 2.28 1sgfG1 PRO 79 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1sgfG1 PRO 79 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1sgfG1 PRO 79 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 1sgfG1 PRO 79 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1sgfG1 PRO 79 HD3 -0.01 0.39 0.13 -0.04 3.65 4.12 1sgfG1 SER 79 H -0.01 0.06 -0.07 -0.55 8.46 7.88 1sgfG1 SER 79 HA 0.00 0.04 0.41 -0.75 4.49 4.19 1sgfG1 SER 79 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.92 1sgfG1 SER 79 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.92 1sgfG1 ALA 80 H -0.02 0.03 -0.74 -0.55 8.40 7.12 1sgfG1 ALA 80 HA -0.01 0.17 0.60 -0.75 4.34 4.34 1sgfG1 ALA 80 HB3 -0.08 0.00 0.07 -0.04 1.41 1.36 1sgfG1 GLN 81 H 0.11 0.53 0.38 -0.55 8.47 8.95 1sgfG1 GLN 81 HA 0.10 0.11 0.59 -0.75 4.36 4.40 1sgfG1 GLN 81 HB2 0.07 -0.04 -0.02 -0.04 2.15 2.12 1sgfG1 GLN 81 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 1sgfG1 GLN 81 HG2 0.02 -0.03 0.08 -0.04 2.40 2.42 1sgfG1 GLN 81 HG3 0.03 0.28 -0.31 -0.04 2.39 2.36 1sgfG1 GLN 81 HE21 0.03 0.26 0.02 -0.04 6.97 7.24 1sgfG1 GLN 81 HE22 0.02 0.11 -0.06 -0.04 7.69 7.72 1sgfG1 HIS 82 H -0.06 0.29 0.12 -0.55 8.41 8.21 1sgfG1 HIS 82 HA 0.03 0.29 0.85 -0.75 4.63 5.04 1sgfG1 HIS 82 HB2 -0.37 0.00 0.06 -0.04 3.26 2.93 1sgfG1 HIS 82 HB3 -0.01 0.02 -0.16 -0.04 3.20 3.01 1sgfG1 HIS 82 HD2 -0.67 -0.02 -0.19 -0.04 6.97 6.05 1sgfG1 HIS 82 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.63 1sgfG1 ARG 83 H -0.05 0.62 0.31 -0.55 8.46 8.79 1sgfG1 ARG 83 HA -0.23 0.14 0.99 -0.75 4.34 4.50 1sgfG1 ARG 83 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.84 1sgfG1 ARG 83 HB3 -0.04 0.03 0.12 -0.04 1.80 1.88 1sgfG1 ARG 83 HG2 -0.03 -0.13 -0.24 -0.04 1.67 1.23 1sgfG1 ARG 83 HG3 -0.02 0.04 -0.13 -0.04 1.67 1.52 1sgfG1 ARG 83 HD2 -0.04 0.04 0.13 -0.04 3.22 3.30 1sgfG1 ARG 83 HD3 -0.12 0.05 -0.00 -0.04 3.22 3.11 1sgfG1 PHE 84 H 0.09 0.10 0.24 -0.55 8.34 8.22 1sgfG1 PHE 84 HA -0.02 0.14 0.86 -0.75 4.62 4.85 1sgfG1 PHE 84 HB2 -0.04 -0.06 0.10 -0.04 3.15 3.11 1sgfG1 PHE 84 HB3 -0.04 0.09 0.08 -0.04 3.06 3.15 1sgfG1 PHE 84 HD2 -0.05 -0.00 0.05 -0.04 7.28 7.24 1sgfG1 PHE 84 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.31 1sgfG1 PHE 84 HZ 0.05 0.00 -0.04 -0.04 7.32 7.29 1sgfG1 VAL 85 H 0.14 0.38 0.27 -0.55 8.24 8.49 1sgfG1 VAL 85 HA 0.00 0.11 0.85 -0.75 4.13 4.34 1sgfG1 VAL 85 HB 0.16 0.04 0.16 -0.04 2.12 2.43 1sgfG1 VAL 85 HG13 -0.01 0.01 -0.32 -0.04 0.97 0.60 1sgfG1 VAL 85 HG23 0.03 -0.01 -0.35 -0.04 0.95 0.58 1sgfG1 SER 86 H -0.07 0.56 0.17 -0.55 8.46 8.57 1sgfG1 SER 86 HA -0.01 0.14 0.81 -0.75 4.49 4.67 1sgfG1 SER 86 HB2 -0.06 -0.01 -0.00 -0.04 3.95 3.85 1sgfG1 SER 86 HB3 -0.05 -0.08 -0.02 -0.04 3.93 3.75 1sgfG1 LYS 87 H -0.08 0.33 0.11 -0.55 8.42 8.22 1sgfG1 LYS 87 HA 0.03 0.13 0.62 -0.75 4.32 4.35 1sgfG1 LYS 87 HB2 -0.06 0.00 -0.30 -0.04 1.87 1.47 1sgfG1 LYS 87 HB3 -0.04 -0.07 -0.05 -0.04 1.79 1.60 1sgfG1 LYS 87 HG2 0.07 0.01 -0.01 -0.04 1.46 1.49 1sgfG1 LYS 87 HG3 0.03 0.07 0.16 -0.04 1.46 1.69 1sgfG1 LYS 87 HD2 0.05 -0.18 -0.05 -0.04 1.69 1.47 1sgfG1 LYS 87 HD3 0.04 0.08 0.01 -0.04 1.68 1.77 1sgfG1 LYS 87 HE2 0.00 0.08 -0.00 -0.04 2.99 3.03 1sgfG1 LYS 87 HE3 -0.01 0.07 -0.05 -0.04 2.99 2.96 1sgfG1 ALA 88 H 0.10 0.24 0.13 -0.55 8.40 8.33 1sgfG1 ALA 88 HA 0.05 0.26 1.05 -0.75 4.34 4.95 1sgfG1 ALA 88 HB3 0.13 -0.00 -0.05 -0.04 1.41 1.45 1sgfG1 ILE 89 H 0.17 0.73 0.23 -0.55 8.25 8.83 1sgfG1 ILE 89 HA 0.19 0.26 1.03 -0.75 4.18 4.90 1sgfG1 ILE 89 HB 0.14 -0.11 0.18 -0.04 1.89 2.06 1sgfG1 ILE 89 HG12 0.23 -0.06 -0.36 -0.04 1.49 1.26 1sgfG1 ILE 89 HG13 0.16 0.02 -0.09 -0.04 1.21 1.26 1sgfG1 ILE 89 HG23 0.17 0.01 -0.06 -0.04 0.93 1.01 1sgfG1 ILE 89 HD13 0.12 0.08 -0.13 -0.04 0.88 0.91 1sgfG1 PRO 90 HA 0.13 0.14 0.97 -0.51 4.44 5.17 1sgfG1 PRO 90 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.26 1sgfG1 PRO 90 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1sgfG1 PRO 90 HG2 -0.17 0.06 -0.00 -0.04 2.03 1.88 1sgfG1 PRO 90 HG3 0.17 0.01 -0.11 -0.04 2.03 2.06 1sgfG1 PRO 90 HD2 0.11 0.10 0.19 -0.04 3.68 4.03 1sgfG1 PRO 90 HD3 0.20 0.25 -0.18 -0.04 3.65 3.88 1sgfG1 HIS 91 H -0.13 0.41 0.29 -0.55 8.41 8.43 1sgfG1 HIS 91 HA -0.48 0.11 0.38 -0.75 4.63 3.89 1sgfG1 HIS 91 HB2 -0.99 0.05 0.13 -0.04 3.26 2.42 1sgfG1 HIS 91 HB3 -0.39 0.02 0.18 -0.04 3.20 2.97 1sgfG1 HIS 91 HD2 -1.91 0.01 -0.01 -0.04 6.97 5.02 1sgfG1 HIS 91 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 1sgfG1 PRO 92 HA 0.02 0.16 0.43 -0.51 4.44 4.54 1sgfG1 PRO 92 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.17 1sgfG1 PRO 92 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1sgfG1 PRO 92 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1sgfG1 PRO 92 HG3 0.03 0.13 0.11 -0.04 2.03 2.26 1sgfG1 PRO 92 HD2 -0.89 0.03 0.21 -0.04 3.68 2.98 1sgfG1 PRO 92 HD3 -0.19 0.19 0.25 -0.04 3.65 3.85 1sgfG1 GLY 93 H 0.49 0.02 -0.48 -0.55 8.43 7.92 1sgfG1 GLY 93 HA2 0.08 0.12 0.49 -0.51 4.01 4.19 1sgfG1 GLY 93 HA3 0.16 -0.07 0.24 -0.51 4.01 3.84 1sgfG1 PHE 94 H 0.18 0.45 -0.24 -0.55 8.34 8.18 1sgfG1 PHE 94 HA 0.00 -0.04 0.55 -0.75 4.62 4.38 1sgfG1 PHE 94 HB2 -0.05 0.25 0.10 -0.04 3.15 3.40 1sgfG1 PHE 94 HB3 -0.03 0.07 0.03 -0.04 3.06 3.09 1sgfG1 PHE 94 HD2 0.02 -0.02 -0.58 -0.04 7.28 6.65 1sgfG1 PHE 94 HE2 0.15 0.03 -0.26 -0.04 7.38 7.27 1sgfG1 PHE 94 HZ 0.18 0.09 -0.08 -0.04 7.32 7.47 1sgfG1 ASN 95 H -0.55 0.18 0.12 -0.55 8.53 7.73 1sgfG1 ASN 95 HA -0.12 0.10 0.41 -0.75 4.76 4.40 1sgfG1 ASN 95 HB2 -0.23 0.10 0.18 -0.04 2.88 2.88 1sgfG1 ASN 95 HB3 -0.38 -0.02 0.24 -0.04 2.79 2.59 1sgfG1 ASN 95 HD21 -0.07 0.02 -0.02 -0.04 7.03 6.92 1sgfG1 ASN 95 HD22 -0.13 0.02 0.05 -0.04 7.74 7.64 1sgfG1 MET 95 H 0.13 0.29 -0.87 -0.55 8.47 7.47 1sgfG1 MET 95 HA 0.14 0.05 0.06 -0.75 4.52 4.01 1sgfG1 MET 95 HB2 0.03 0.12 0.09 -0.04 2.15 2.35 1sgfG1 MET 95 HB3 0.01 0.01 -0.01 -0.04 2.03 2.00 1sgfG1 MET 95 HG2 -0.07 0.12 0.02 -0.04 2.63 2.66 1sgfG1 MET 95 HG3 0.12 -0.19 -0.01 -0.04 2.56 2.44 1sgfG1 MET 95 HE3 0.11 0.00 -0.13 -0.04 2.10 2.04 1sgfG1 SER 95 H -0.02 0.07 -0.70 -0.55 8.46 7.26 1sgfG1 SER 95 HA 0.04 0.12 0.52 -0.75 4.49 4.41 1sgfG1 SER 95 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.84 1sgfG1 SER 95 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1sgfG1 LEU 95 H -0.77 -0.07 0.16 -0.55 8.37 7.14 1sgfG1 LEU 95 HA -0.20 0.20 0.77 -0.75 4.35 4.37 1sgfG1 LEU 95 HB2 -0.19 0.00 0.00 -0.04 1.64 1.42 1sgfG1 LEU 95 HB3 -0.09 -0.03 0.09 -0.04 1.64 1.57 1sgfG1 LEU 95 HG -0.06 0.02 -0.24 -0.04 1.64 1.32 1sgfG1 LEU 95 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1sgfG1 LEU 95 HD23 0.03 0.06 0.04 -0.04 0.89 0.98 1sgfG1 MET 95 H 0.13 0.29 -0.87 -0.55 8.47 7.47 1sgfG1 MET 95 HA 0.14 0.05 0.06 -0.75 4.52 4.01 1sgfG1 PHE 95 HA -0.11 -0.12 0.24 -0.75 4.62 3.87 1sgfG1 PHE 95 HB2 -0.11 0.00 0.05 -0.04 3.15 3.06 1sgfG1 PHE 95 HB3 -0.12 0.02 0.03 -0.04 3.06 2.94 1sgfG1 PHE 95 HD2 -0.38 0.03 -0.07 -0.04 7.28 6.82 1sgfG1 PHE 95 HE2 -0.56 0.01 -0.11 -0.04 7.38 6.68 1sgfG1 PHE 95 HZ -0.33 0.19 -0.10 -0.04 7.32 7.05 1sgfG1 LEU 95 H -0.77 -0.07 0.16 -0.55 8.37 7.14 1sgfG1 LEU 95 HA -0.20 0.20 0.77 -0.75 4.35 4.37 1sgfG1 LEU 95 HB2 -0.19 0.00 0.00 -0.04 1.64 1.42 1sgfG1 LEU 95 HB3 -0.09 -0.03 0.09 -0.04 1.64 1.57 1sgfG1 LEU 95 HG -0.06 0.02 -0.24 -0.04 1.64 1.32 1sgfG1 LEU 95 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1sgfG1 LEU 95 HD23 0.03 0.06 0.04 -0.04 0.89 0.98 1sgfG1 GLU 96 H -1.34 -0.07 0.11 -0.55 8.60 6.75 1sgfG1 GLU 96 HA -0.35 0.25 0.64 -0.75 4.29 4.08 1sgfG1 GLU 96 HB2 -0.35 -0.05 0.24 -0.04 2.09 1.88 1sgfG1 GLU 96 HB3 -0.19 0.02 0.19 -0.04 1.99 1.97 1sgfG1 GLU 96 HG2 -0.14 0.26 0.09 -0.04 2.34 2.51 1sgfG1 GLU 96 HG3 -0.31 -0.18 0.04 -0.04 2.34 1.85 1sgfG1 TYR 97 H -0.26 0.37 0.04 -0.55 8.29 7.90 1sgfG1 TYR 97 HA -0.16 0.10 0.45 -0.75 4.56 4.19 1sgfG1 TYR 97 HB2 -0.68 0.02 0.01 -0.04 3.06 2.38 1sgfG1 TYR 97 HB3 -0.83 -0.03 -0.03 -0.04 2.98 2.04 1sgfG1 TYR 97 HD2 -0.15 0.06 -0.07 -0.04 7.15 6.96 1sgfG1 TYR 97 HE2 0.02 0.05 -0.03 -0.04 6.85 6.84 1sgfG1 ASP 98 H -0.29 0.20 0.09 -0.55 8.40 7.85 1sgfG1 ASP 98 HA -0.25 0.23 0.91 -0.75 4.63 4.77 1sgfG1 ASP 98 HB2 -0.10 0.09 -0.03 -0.04 2.71 2.62 1sgfG1 ASP 98 HB3 -0.14 0.01 0.22 -0.04 2.70 2.75 1sgfG1 TYR 99 H -0.27 0.31 -0.04 -0.55 8.29 7.74 1sgfG1 TYR 99 HA -0.13 0.15 0.60 -0.75 4.56 4.43 1sgfG1 TYR 99 HB2 -0.16 0.04 0.05 -0.04 3.06 2.95 1sgfG1 TYR 99 HB3 0.25 -0.01 0.09 -0.04 2.98 3.27 1sgfG1 TYR 99 HD2 -0.68 0.03 -0.07 -0.04 7.15 6.40 1sgfG1 TYR 99 HE2 -0.37 0.05 -0.03 -0.04 6.85 6.47 1sgfG1 SER 100 H 0.02 0.17 -0.70 -0.55 8.46 7.40 1sgfG1 SER 100 HA 0.19 0.03 0.15 -0.75 4.49 4.11 1sgfG1 SER 100 HB2 0.03 0.08 0.05 -0.04 3.95 4.07 1sgfG1 SER 100 HB3 0.09 0.02 -0.08 -0.04 3.93 3.92 1sgfG1 ASN 101 H 0.08 0.18 -0.16 -0.55 8.53 8.08 1sgfG1 ASN 101 HA -0.16 0.18 0.56 -0.75 4.76 4.58 1sgfG1 ASN 101 HB2 -0.06 -0.08 -0.06 -0.04 2.88 2.64 1sgfG1 ASN 101 HB3 -0.79 0.02 0.07 -0.04 2.79 2.04 1sgfG1 ASN 101 HD21 0.09 0.02 -0.04 -0.04 7.03 7.07 1sgfG1 ASN 101 HD22 0.21 0.06 -0.03 -0.04 7.74 7.93 1sgfG1 ASP 102 H 0.07 0.63 -0.15 -0.55 8.40 8.41 1sgfG1 ASP 102 HA -0.17 0.01 0.51 -0.75 4.63 4.23 1sgfG1 ASP 102 HB2 0.27 0.37 0.09 -0.04 2.71 3.39 1sgfG1 ASP 102 HB3 0.06 -0.03 0.23 -0.04 2.70 2.92 1sgfG1 LEU 103 H -0.26 0.40 0.27 -0.55 8.37 8.24 1sgfG1 LEU 103 HA -0.17 0.19 0.84 -0.75 4.35 4.46 1sgfG1 LEU 103 HB2 -0.59 -0.01 -0.56 -0.04 1.64 0.44 1sgfG1 LEU 103 HB3 -0.60 -0.06 -0.10 -0.04 1.64 0.85 1sgfG1 LEU 103 HG 0.00 0.05 -0.15 -0.04 1.64 1.50 1sgfG1 LEU 103 HD13 -0.11 0.02 -0.08 -0.04 0.93 0.71 1sgfG1 LEU 103 HD23 -0.55 -0.01 -0.13 -0.04 0.89 0.16 1sgfG1 MET 104 H -0.01 0.51 0.26 -0.55 8.47 8.68 1sgfG1 MET 104 HA 0.19 0.17 0.83 -0.75 4.52 4.96 1sgfG1 MET 104 HB2 -0.03 -0.05 -0.30 -0.04 2.15 1.73 1sgfG1 MET 104 HB3 -0.05 0.04 -0.44 -0.04 2.03 1.54 1sgfG1 MET 104 HG2 -0.03 -0.02 -0.45 -0.04 2.63 2.08 1sgfG1 MET 104 HG3 0.11 0.07 -0.30 -0.04 2.56 2.39 1sgfG1 MET 104 HE3 -0.08 0.02 -0.30 -0.04 2.10 1.69 1sgfG1 LEU 105 H 0.30 0.70 0.32 -0.55 8.37 9.15 1sgfG1 LEU 105 HA 0.17 0.19 1.00 -0.75 4.35 4.95 1sgfG1 LEU 105 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 1sgfG1 LEU 105 HB3 0.27 0.02 -0.07 -0.04 1.64 1.81 1sgfG1 LEU 105 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 1sgfG1 LEU 105 HD13 -0.84 -0.00 -0.09 -0.04 0.93 -0.05 1sgfG1 LEU 105 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 1sgfG1 LEU 106 H 0.24 0.76 0.30 -0.55 8.37 9.12 1sgfG1 LEU 106 HA -0.01 0.24 0.92 -0.75 4.35 4.74 1sgfG1 LEU 106 HB2 -0.02 0.05 -0.09 -0.04 1.64 1.53 1sgfG1 LEU 106 HB3 -0.02 -0.09 0.02 -0.04 1.64 1.50 1sgfG1 LEU 106 HG -0.24 0.00 -0.18 -0.04 1.64 1.18 1sgfG1 LEU 106 HD13 -0.77 0.01 -0.23 -0.04 0.93 -0.10 1sgfG1 LEU 106 HD23 -0.14 -0.01 -0.23 -0.04 0.89 0.48 1sgfG1 ARG 107 H -0.15 0.65 0.25 -0.55 8.46 8.66 1sgfG1 ARG 107 HA -0.72 0.10 0.83 -0.75 4.34 3.79 1sgfG1 ARG 107 HB2 -1.82 -0.03 0.08 -0.04 1.90 0.08 1sgfG1 ARG 107 HB3 -0.57 -0.11 0.12 -0.04 1.80 1.20 1sgfG1 ARG 107 HG2 -0.74 0.16 0.01 -0.04 1.67 1.06 1sgfG1 ARG 107 HG3 -2.22 0.17 0.20 -0.04 1.67 -0.22 1sgfG1 ARG 107 HD2 -0.59 -0.06 -0.04 -0.04 3.22 2.48 1sgfG1 ARG 107 HD3 -0.39 -0.05 -0.05 -0.04 3.22 2.68 1sgfG1 LEU 108 H -0.32 0.14 -0.10 -0.55 8.37 7.55 1sgfG1 LEU 108 HA -0.08 0.09 0.54 -0.75 4.35 4.14 1sgfG1 LEU 108 HB2 -0.11 -0.02 -0.13 -0.04 1.64 1.33 1sgfG1 LEU 108 HB3 -0.05 0.07 -0.05 -0.04 1.64 1.57 1sgfG1 LEU 108 HG -0.05 -0.06 -0.17 -0.04 1.64 1.32 1sgfG1 LEU 108 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 1sgfG1 LEU 108 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.55 1sgfG1 SER 109 H -0.01 0.66 0.29 -0.55 8.46 8.85 1sgfG1 SER 109 HA -0.06 0.06 0.48 -0.75 4.49 4.22 1sgfG1 SER 109 HB2 0.05 -0.01 -0.05 -0.04 3.95 3.90 1sgfG1 SER 109 HB3 0.07 -0.18 0.25 -0.04 3.93 4.03 1sgfG1 LYS 110 H 0.01 0.06 0.16 -0.55 8.42 8.09 1sgfG1 LYS 110 HA -0.03 0.21 0.84 -0.75 4.32 4.59 1sgfG1 LYS 110 HB2 -0.02 0.07 0.07 -0.04 1.87 1.95 1sgfG1 LYS 110 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1sgfG1 LYS 110 HG2 0.03 -0.12 0.16 -0.04 1.46 1.48 1sgfG1 LYS 110 HG3 -0.02 0.04 0.10 -0.04 1.46 1.54 1sgfG1 LYS 110 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 1sgfG1 LYS 110 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1sgfG1 LYS 110 HE2 -0.02 -0.05 0.10 -0.04 2.99 2.97 1sgfG1 LYS 110 HE3 -0.09 0.05 0.07 -0.04 2.99 2.99 1sgfG1 PRO 111 HA -0.03 0.11 0.40 -0.51 4.44 4.42 1sgfG1 PRO 111 HB2 -0.00 -0.00 -0.11 -0.04 2.28 2.12 1sgfG1 PRO 111 HB3 -0.00 -0.02 -0.11 -0.04 2.02 1.86 1sgfG1 PRO 111 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 1sgfG1 PRO 111 HG3 -0.04 0.06 -0.04 -0.04 2.03 1.97 1sgfG1 PRO 111 HD2 -0.02 0.05 0.14 -0.04 3.68 3.82 1sgfG1 PRO 111 HD3 -0.04 0.25 0.21 -0.04 3.65 4.04 1sgfG1 ALA 112 H 0.01 0.72 0.30 -0.55 8.40 8.89 1sgfG1 ALA 112 HA 0.02 0.02 0.41 -0.75 4.34 4.04 1sgfG1 ALA 112 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 1sgfG1 ASP 113 H 0.02 0.16 0.07 -0.55 8.40 8.10 1sgfG1 ASP 113 HA 0.02 0.06 0.54 -0.75 4.63 4.49 1sgfG1 ASP 113 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 1sgfG1 ASP 113 HB3 0.02 0.01 0.17 -0.04 2.70 2.85 1sgfG1 ILE 114 H 0.03 0.20 0.09 -0.55 8.25 8.02 1sgfG1 ILE 114 HA 0.04 0.23 0.50 -0.75 4.18 4.20 1sgfG1 ILE 114 HB 0.03 -0.08 0.16 -0.04 1.89 1.96 1sgfG1 ILE 114 HG12 0.04 0.07 0.10 -0.04 1.49 1.66 1sgfG1 ILE 114 HG13 0.05 -0.05 0.05 -0.04 1.21 1.22 1sgfG1 ILE 114 HG23 0.05 0.02 -0.00 -0.04 0.93 0.95 1sgfG1 ILE 114 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 1sgfG1 THR 115 H 0.03 0.41 0.26 -0.55 8.28 8.43 1sgfG1 THR 115 HA 0.02 0.15 0.72 -0.75 4.39 4.52 1sgfG1 THR 115 HB 0.01 -0.38 0.26 -0.04 4.32 4.17 1sgfG1 THR 115 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 1sgfG1 ASP 116 H 0.01 0.13 0.16 -0.55 8.40 8.16 1sgfG1 ASP 116 HA 0.02 0.18 0.54 -0.75 4.63 4.61 1sgfG1 ASP 116 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 1sgfG1 ASP 116 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 1sgfG1 THR 117 H -0.00 0.07 -0.00 -0.55 8.28 7.79 1sgfG1 THR 117 HA -0.04 0.20 0.74 -0.75 4.39 4.54 1sgfG1 THR 117 HB -0.03 0.04 0.07 -0.04 4.32 4.36 1sgfG1 THR 117 HG23 -0.02 -0.04 -0.06 -0.04 1.22 1.06 1sgfG1 VAL 118 H 0.01 0.06 -0.58 -0.55 8.24 7.18 1sgfG1 VAL 118 HA 0.03 0.28 0.79 -0.75 4.13 4.47 1sgfG1 VAL 118 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1sgfG1 VAL 118 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 1sgfG1 VAL 118 HG23 0.03 -0.02 -0.33 -0.04 0.95 0.58 1sgfG1 LYS 119 H 0.07 0.28 -0.12 -0.55 8.42 8.10 1sgfG1 LYS 119 HA 0.10 0.16 0.81 -0.75 4.32 4.64 1sgfG1 LYS 119 HB2 0.10 -0.05 -0.08 -0.04 1.87 1.80 1sgfG1 LYS 119 HB3 0.22 0.06 -0.15 -0.04 1.79 1.87 1sgfG1 LYS 119 HG2 0.06 0.21 -0.16 -0.04 1.46 1.54 1sgfG1 LYS 119 HG3 0.08 -0.05 -0.04 -0.04 1.46 1.41 1sgfG1 LYS 119 HD2 0.09 0.03 0.09 -0.04 1.69 1.86 1sgfG1 LYS 119 HD3 0.07 -0.05 -0.00 -0.04 1.68 1.65 1sgfG1 LYS 119 HE2 0.09 -0.09 -0.01 -0.04 2.99 2.95 1sgfG1 LYS 119 HE3 0.16 0.01 -0.05 -0.04 2.99 3.07 1sgfG1 PRO 120 HA 0.19 0.20 0.45 -0.51 4.44 4.77 1sgfG1 PRO 120 HB2 0.08 0.00 -0.12 -0.04 2.28 2.20 1sgfG1 PRO 120 HB3 0.10 0.04 -0.44 -0.04 2.02 1.67 1sgfG1 PRO 120 HG2 0.08 -0.00 -0.08 -0.04 2.03 1.99 1sgfG1 PRO 120 HG3 0.10 -0.00 -0.28 -0.04 2.03 1.81 1sgfG1 PRO 120 HD2 0.10 0.08 0.14 -0.04 3.68 3.96 1sgfG1 PRO 120 HD3 0.10 0.16 0.14 -0.04 3.65 4.01 1sgfG1 ILE 121 H 0.09 0.60 0.37 -0.55 8.25 8.77 1sgfG1 ILE 121 HA -0.12 0.12 0.89 -0.75 4.18 4.31 1sgfG1 ILE 121 HB -0.57 -0.02 0.07 -0.04 1.89 1.32 1sgfG1 ILE 121 HG12 -0.40 0.09 0.03 -0.04 1.49 1.17 1sgfG1 ILE 121 HG13 -0.63 0.02 0.14 -0.04 1.21 0.69 1sgfG1 ILE 121 HG23 -0.22 0.02 -0.06 -0.04 0.93 0.64 1sgfG1 ILE 121 HD13 -1.41 -0.02 -0.01 -0.04 0.88 -0.60 1sgfG1 THR 122 H -0.12 0.10 0.16 -0.55 8.28 7.87 1sgfG1 THR 122 HA -0.04 0.13 0.70 -0.75 4.39 4.43 1sgfG1 THR 122 HB -0.06 -0.03 0.10 -0.04 4.32 4.28 1sgfG1 THR 122 HG23 -0.03 0.06 0.02 -0.04 1.22 1.23 1sgfG1 LEU 123 H -0.03 0.08 0.16 -0.55 8.37 8.03 1sgfG1 LEU 123 HA -0.03 0.08 0.42 -0.75 4.35 4.06 1sgfG1 LEU 123 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 1sgfG1 LEU 123 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 1sgfG1 LEU 123 HG -0.02 0.01 0.05 -0.04 1.64 1.64 1sgfG1 LEU 123 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1sgfG1 LEU 123 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1sgfG1 PRO 124 HA -0.03 0.01 0.48 -0.51 4.44 4.40 1sgfG1 PRO 124 HB2 0.00 -0.01 -0.06 -0.04 2.28 2.18 1sgfG1 PRO 124 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1sgfG1 PRO 124 HG2 0.00 -0.14 0.02 -0.04 2.03 1.87 1sgfG1 PRO 124 HG3 -0.03 0.72 0.23 -0.04 2.03 2.91 1sgfG1 PRO 124 HD2 0.02 0.04 0.09 -0.04 3.68 3.78 1sgfG1 PRO 124 HD3 -0.02 0.11 0.16 -0.04 3.65 3.86 1sgfG1 THR 125 H -0.02 -0.32 0.28 -0.55 8.28 7.67 1sgfG1 THR 125 HA -0.01 0.16 0.76 -0.75 4.39 4.54 1sgfG1 THR 125 HB -0.01 -0.01 0.02 -0.04 4.32 4.27 1sgfG1 THR 125 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.10 1sgfG1 GLU 128 H -0.02 -0.29 0.22 -0.55 8.60 7.96 1sgfG1 GLU 128 HA -0.01 0.11 0.45 -0.75 4.29 4.09 1sgfG1 GLU 128 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 1sgfG1 GLU 128 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1sgfG1 GLU 128 HG2 -0.02 0.03 -0.07 -0.04 2.34 2.24 1sgfG1 GLU 128 HG3 -0.02 -0.11 0.05 -0.04 2.34 2.22 1sgfG1 GLU 129 H -0.01 0.26 0.11 -0.55 8.60 8.41 1sgfG1 GLU 129 HA -0.01 0.12 0.72 -0.75 4.29 4.37 1sgfG1 GLU 129 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 1sgfG1 GLU 129 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1sgfG1 GLU 129 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 1sgfG1 GLU 129 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.38 1sgfG1 PRO 130 HA -0.02 0.02 0.48 -0.51 4.44 4.41 1sgfG1 PRO 130 HB2 -0.02 0.08 -0.05 -0.04 2.28 2.25 1sgfG1 PRO 130 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1sgfG1 PRO 130 HG2 -0.01 0.03 0.02 -0.04 2.03 2.02 1sgfG1 PRO 130 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1sgfG1 PRO 130 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1sgfG1 PRO 130 HD3 -0.01 0.14 0.13 -0.04 3.65 3.86 1sgfG1 LYS 131 H -0.02 0.12 0.22 -0.55 8.42 8.18 1sgfG1 LYS 131 HA -0.01 0.14 0.83 -0.75 4.32 4.53 1sgfG1 LYS 131 HB2 -0.01 0.09 0.09 -0.04 1.87 1.99 1sgfG1 LYS 131 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 1sgfG1 LYS 131 HG2 -0.02 -0.05 0.16 -0.04 1.46 1.51 1sgfG1 LYS 131 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.42 1sgfG1 LYS 131 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1sgfG1 LYS 131 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1sgfG1 LYS 131 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1sgfG1 LYS 131 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 1sgfG1 LEU 132 H -0.01 0.10 0.17 -0.55 8.37 8.08 1sgfG1 LEU 132 HA -0.02 0.18 0.51 -0.75 4.35 4.26 1sgfG1 LEU 132 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1sgfG1 LEU 132 HB3 -0.01 0.08 0.12 -0.04 1.64 1.78 1sgfG1 LEU 132 HG -0.01 -0.03 0.09 -0.04 1.64 1.66 1sgfG1 LEU 132 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1sgfG1 LEU 132 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.63 1sgfG1 GLY 133 H -0.02 0.53 0.25 -0.55 8.43 8.65 1sgfG1 GLY 133 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1sgfG1 GLY 133 HA3 -0.01 0.10 0.58 -0.51 4.01 4.17 1sgfG1 SER 134 H -0.02 0.19 -0.83 -0.55 8.46 7.26 1sgfG1 SER 134 HA -0.02 0.00 0.32 -0.75 4.49 4.04 1sgfG1 SER 134 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 1sgfG1 SER 134 HB3 -0.03 -0.02 -0.10 -0.04 3.93 3.75 1sgfG1 THR 135 H -0.01 0.08 0.22 -0.55 8.28 8.03 1sgfG1 THR 135 HA -0.02 0.27 0.92 -0.75 4.39 4.80 1sgfG1 THR 135 HB -0.00 -0.09 0.19 -0.04 4.32 4.37 1sgfG1 THR 135 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 1sgfG1 CYS 136 H -0.04 0.75 0.24 -0.55 8.50 8.90 1sgfG1 CYS 136 HA -0.04 0.24 0.90 -0.75 4.58 4.92 1sgfG1 CYS 136 HB2 -0.13 -0.05 -0.22 -0.04 2.97 2.53 1sgfG1 CYS 136 HB3 -0.12 -0.03 -0.35 -0.04 2.97 2.42 1sgfG1 LEU 137 H -0.02 0.49 0.20 -0.55 8.37 8.49 1sgfG1 LEU 137 HA 0.00 0.39 1.08 -0.75 4.35 5.07 1sgfG1 LEU 137 HB2 0.05 -0.02 -0.03 -0.04 1.64 1.60 1sgfG1 LEU 137 HB3 0.05 -0.05 0.10 -0.04 1.64 1.71 1sgfG1 LEU 137 HG 0.02 0.03 -0.23 -0.04 1.64 1.42 1sgfG1 LEU 137 HD13 0.00 0.06 -0.15 -0.04 0.93 0.80 1sgfG1 LEU 137 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.84 1sgfG1 ALA 138 H -0.01 0.54 0.36 -0.55 8.40 8.74 1sgfG1 ALA 138 HA 0.05 0.45 0.90 -0.75 4.34 4.99 1sgfG1 ALA 138 HB3 0.05 -0.02 -0.05 -0.04 1.41 1.34 1sgfG1 SER 139 H 0.09 0.27 0.27 -0.55 8.46 8.55 1sgfG1 SER 139 HA -0.13 0.35 1.10 -0.75 4.49 5.04 1sgfG1 SER 139 HB2 -0.41 0.03 0.07 -0.04 3.95 3.61 1sgfG1 SER 139 HB3 -0.14 -0.09 -0.02 -0.04 3.93 3.65 1sgfG1 GLY 140 H -0.38 0.41 0.28 -0.55 8.43 8.20 1sgfG1 GLY 140 HA2 -0.16 0.02 0.51 -0.51 4.01 3.88 1sgfG1 GLY 140 HA3 -0.01 0.10 0.53 -0.51 4.01 4.12 1sgfG1 TRP 141 H 0.26 0.20 0.14 -0.55 7.97 8.03 1sgfG1 TRP 141 HA -0.08 0.19 0.60 -0.75 4.62 4.58 1sgfG1 TRP 141 HB2 -0.04 -0.02 0.09 -0.04 3.23 3.21 1sgfG1 TRP 141 HB3 -0.23 0.07 0.20 -0.04 3.23 3.23 1sgfG1 TRP 141 HD1 -0.02 0.15 -0.57 -0.04 7.22 6.74 1sgfG1 TRP 141 HE1 -0.02 0.10 -0.31 -0.04 10.20 9.94 1sgfG1 TRP 141 HE3 0.43 0.02 0.01 -0.04 7.59 8.00 1sgfG1 TRP 141 HZ2 -0.08 -0.03 -0.53 -0.04 7.44 6.76 1sgfG1 TRP 141 HZ3 0.43 0.08 -0.40 -0.04 7.13 7.20 1sgfG1 TRP 141 HH2 0.08 0.04 -0.18 -0.04 7.19 7.09 1sgfG1 GLY 142 H -0.04 -0.03 -0.70 -0.55 8.43 7.11 1sgfG1 GLY 142 HA2 -0.52 0.03 0.34 -0.51 4.01 3.35 1sgfG1 GLY 142 HA3 -0.23 -0.01 -0.04 -0.51 4.01 3.22 1sgfG1 SER 143 H -0.47 0.26 -0.01 -0.55 8.46 7.69 1sgfG1 SER 143 HA -0.18 0.36 0.25 -0.75 4.49 4.17 1sgfG1 SER 143 HB2 -0.16 -0.04 0.03 -0.04 3.95 3.73 1sgfG1 SER 143 HB3 -0.04 0.00 -0.02 -0.04 3.93 3.84 1sgfG1 ILE 144 H -0.07 0.22 0.23 -0.55 8.25 8.09 1sgfG1 ILE 144 HA -0.09 0.46 0.75 -0.75 4.18 4.55 1sgfG1 ILE 144 HB -0.05 -0.11 0.18 -0.04 1.89 1.87 1sgfG1 ILE 144 HG12 -0.11 0.14 0.01 -0.04 1.49 1.49 1sgfG1 ILE 144 HG13 -0.04 -0.05 -0.13 -0.04 1.21 0.96 1sgfG1 ILE 144 HG23 -0.43 0.04 -0.01 -0.04 0.93 0.49 1sgfG1 ILE 144 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1sgfG1 THR 145 H 0.01 0.04 0.07 -0.55 8.28 7.86 1sgfG1 THR 145 HA 0.01 0.21 0.89 -0.75 4.39 4.76 1sgfG1 THR 145 HB 0.00 -0.05 0.01 -0.04 4.32 4.24 1sgfG1 THR 145 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1sgfG1 PRO 146 HA 0.06 0.03 0.54 -0.51 4.44 4.56 1sgfG1 PRO 146 HB2 0.01 -0.11 0.12 -0.04 2.28 2.25 1sgfG1 PRO 146 HB3 0.04 0.26 0.04 -0.04 2.02 2.32 1sgfG1 PRO 146 HG2 0.02 0.04 0.04 -0.04 2.03 2.10 1sgfG1 PRO 146 HG3 0.03 0.09 -0.07 -0.04 2.03 2.05 1sgfG1 PRO 146 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1sgfG1 PRO 146 HD3 0.02 0.25 0.17 -0.04 3.65 4.05 1sgfG1 THR 147 H -0.04 0.07 0.03 -0.55 8.28 7.79 1sgfG1 THR 147 HA -0.12 0.09 0.62 -0.75 4.39 4.22 1sgfG1 THR 147 HB -0.06 0.03 0.09 -0.04 4.32 4.34 1sgfG1 THR 147 HG23 -0.06 -0.10 0.12 -0.04 1.22 1.15 1sgfG1 LYS 148 H -0.15 0.01 0.03 -0.55 8.42 7.76 1sgfG1 LYS 148 HA -0.53 0.12 0.58 -0.75 4.32 3.74 1sgfG1 LYS 148 HB2 -0.11 0.03 0.03 -0.04 1.87 1.77 1sgfG1 LYS 148 HB3 -0.14 0.00 0.05 -0.04 1.79 1.67 1sgfG1 LYS 148 HG2 -0.08 -0.11 -0.01 -0.04 1.46 1.23 1sgfG1 LYS 148 HG3 -0.04 0.05 -0.26 -0.04 1.46 1.17 1sgfG1 LYS 148 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 1sgfG1 LYS 148 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 1sgfG1 LYS 148 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1sgfG1 LYS 148 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1sgfG1 PHE 149 H -0.14 0.12 0.09 -0.55 8.34 7.86 1sgfG1 PHE 149 HA 0.06 0.18 0.81 -0.75 4.62 4.92 1sgfG1 PHE 149 HB2 0.24 -0.02 0.13 -0.04 3.15 3.46 1sgfG1 PHE 149 HB3 0.38 0.03 -0.02 -0.04 3.06 3.41 1sgfG1 PHE 149 HD2 0.05 0.04 -0.09 -0.04 7.28 7.24 1sgfG1 PHE 149 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1sgfG1 PHE 149 HZ -0.01 -0.03 0.03 -0.04 7.32 7.27 1sgfG1 GLN 150 H 0.18 0.20 0.12 -0.55 8.47 8.43 1sgfG1 GLN 150 HA 0.19 0.15 0.77 -0.75 4.36 4.72 1sgfG1 GLN 150 HB2 0.05 -0.13 0.19 -0.04 2.15 2.23 1sgfG1 GLN 150 HB3 0.05 0.09 0.04 -0.04 2.02 2.16 1sgfG1 GLN 150 HG2 0.05 0.06 -0.04 -0.04 2.40 2.43 1sgfG1 GLN 150 HG3 0.04 -0.02 -0.20 -0.04 2.39 2.17 1sgfG1 GLN 150 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1sgfG1 GLN 150 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 1sgfG1 PHE 151 H 0.54 0.10 -0.04 -0.55 8.34 8.39 1sgfG1 PHE 151 HA -0.01 0.15 0.17 -0.75 4.62 4.17 1sgfG1 PHE 151 HB2 -0.02 -0.10 0.02 -0.04 3.15 3.01 1sgfG1 PHE 151 HB3 -0.09 0.25 0.07 -0.04 3.06 3.25 1sgfG1 PHE 151 HD2 -0.08 -0.05 -0.15 -0.04 7.28 6.96 1sgfG1 PHE 151 HE2 0.14 -0.03 -0.09 -0.04 7.38 7.36 1sgfG1 PHE 151 HZ -0.04 -0.05 -0.15 -0.04 7.32 7.03 1sgfG1 THR 152 H 0.04 0.62 0.10 -0.55 8.28 8.49 1sgfG1 THR 152 HA 0.02 0.08 0.94 -0.75 4.39 4.69 1sgfG1 THR 152 HB -0.07 -0.19 0.06 -0.04 4.32 4.08 1sgfG1 THR 152 HG23 -0.43 0.01 -0.09 -0.04 1.22 0.68 1sgfG1 ASP 153 H 0.10 0.07 0.19 -0.55 8.40 8.21 1sgfG1 ASP 153 HA 0.18 0.13 0.57 -0.75 4.63 4.74 1sgfG1 ASP 153 HB2 0.12 -0.00 0.09 -0.04 2.71 2.88 1sgfG1 ASP 153 HB3 0.20 -0.16 0.06 -0.04 2.70 2.75 1sgfG1 ASP 154 H 0.21 -0.02 0.09 -0.55 8.40 8.13 1sgfG1 ASP 154 HA 0.29 0.27 0.79 -0.75 4.63 5.22 1sgfG1 ASP 154 HB2 0.36 -0.00 -0.01 -0.04 2.71 3.02 1sgfG1 ASP 154 HB3 0.15 0.05 0.02 -0.04 2.70 2.89 1sgfG1 LEU 155 H 0.08 0.36 0.26 -0.55 8.37 8.52 1sgfG1 LEU 155 HA -0.85 0.13 0.46 -0.75 4.35 3.34 1sgfG1 LEU 155 HB2 -0.67 0.09 0.09 -0.04 1.64 1.10 1sgfG1 LEU 155 HB3 -0.32 -0.08 0.25 -0.04 1.64 1.44 1sgfG1 LEU 155 HG -0.68 0.05 -0.19 -0.04 1.64 0.78 1sgfG1 LEU 155 HD13 -2.15 0.00 -0.08 -0.04 0.93 -1.34 1sgfG1 LEU 155 HD23 -0.53 0.00 0.00 -0.04 0.89 0.32 1sgfG1 TYR 156 H -0.13 0.46 0.24 -0.55 8.29 8.31 1sgfG1 TYR 156 HA -0.26 0.01 0.77 -0.75 4.56 4.32 1sgfG1 TYR 156 HB2 -0.17 0.20 0.07 -0.04 3.06 3.11 1sgfG1 TYR 156 HB3 -0.19 -0.00 -0.14 -0.04 2.98 2.60 1sgfG1 TYR 156 HD2 -0.08 -0.06 -0.41 -0.04 7.15 6.56 1sgfG1 TYR 156 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 1sgfG1 CYS 157 H -0.53 0.79 0.35 -0.55 8.50 8.56 1sgfG1 CYS 157 HA -0.26 0.22 0.93 -0.75 4.58 4.73 1sgfG1 CYS 157 HB2 -1.00 0.06 0.02 -0.04 2.97 2.01 1sgfG1 CYS 157 HB3 -0.51 -0.03 -0.04 -0.04 2.97 2.36 1sgfG1 VAL 158 H -0.12 0.48 0.32 -0.55 8.24 8.37 1sgfG1 VAL 158 HA 0.01 0.09 0.65 -0.75 4.13 4.12 1sgfG1 VAL 158 HB -0.01 0.03 -0.33 -0.04 2.12 1.76 1sgfG1 VAL 158 HG13 0.02 0.02 -0.24 -0.04 0.97 0.72 1sgfG1 VAL 158 HG23 0.06 0.05 -0.12 -0.04 0.95 0.90 1sgfG1 ASN 159 H 0.12 0.21 0.11 -0.55 8.53 8.42 1sgfG1 ASN 159 HA 0.03 0.31 1.04 -0.75 4.76 5.39 1sgfG1 ASN 159 HB2 0.05 0.03 -0.01 -0.04 2.88 2.90 1sgfG1 ASN 159 HB3 0.10 -0.03 -0.02 -0.04 2.79 2.80 1sgfG1 ASN 159 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 1sgfG1 ASN 159 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 1sgfG1 LEU 160 H -0.02 0.73 0.29 -0.55 8.37 8.83 1sgfG1 LEU 160 HA 0.00 0.18 0.78 -0.75 4.35 4.56 1sgfG1 LEU 160 HB2 -0.09 -0.03 -0.19 -0.04 1.64 1.30 1sgfG1 LEU 160 HB3 -0.02 -0.10 -0.01 -0.04 1.64 1.47 1sgfG1 LEU 160 HG -0.00 0.02 -0.41 -0.04 1.64 1.20 1sgfG1 LEU 160 HD13 -0.02 -0.00 -0.26 -0.04 0.93 0.61 1sgfG1 LEU 160 HD23 0.04 0.02 -0.34 -0.04 0.89 0.57 1sgfG1 LYS 161 H -0.01 0.47 0.27 -0.55 8.42 8.59 1sgfG1 LYS 161 HA -0.02 0.29 0.96 -0.75 4.32 4.79 1sgfG1 LYS 161 HB2 -0.01 0.09 0.23 -0.04 1.87 2.14 1sgfG1 LYS 161 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.69 1sgfG1 LYS 161 HG2 -0.01 0.09 -0.10 -0.04 1.46 1.40 1sgfG1 LYS 161 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1sgfG1 LYS 161 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1sgfG1 LYS 161 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 1sgfG1 LYS 161 HE2 -0.00 -0.08 0.06 -0.04 2.99 2.93 1sgfG1 LYS 161 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1sgfG1 LEU 162 H -0.04 0.62 0.12 -0.55 8.37 8.53 1sgfG1 LEU 162 HA -0.05 0.11 0.70 -0.75 4.35 4.35 1sgfG1 LEU 162 HB2 -0.05 0.01 0.05 -0.04 1.64 1.60 1sgfG1 LEU 162 HB3 -0.03 -0.15 0.25 -0.04 1.64 1.67 1sgfG1 LEU 162 HG -0.02 0.09 -0.15 -0.04 1.64 1.52 1sgfG1 LEU 162 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.73 1sgfG1 LEU 162 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 1sgfG1 LEU 163 H -0.02 0.31 0.31 -0.55 8.37 8.42 1sgfG1 LEU 163 HA -0.01 0.09 0.75 -0.75 4.35 4.42 1sgfG1 LEU 163 HB2 -0.01 -0.03 -0.17 -0.04 1.64 1.39 1sgfG1 LEU 163 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 1sgfG1 LEU 163 HG -0.01 0.11 -0.08 -0.04 1.64 1.62 1sgfG1 LEU 163 HD13 -0.01 -0.02 -0.22 -0.04 0.93 0.63 1sgfG1 LEU 163 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 1sgfG1 PRO 164 HA -0.00 0.13 0.54 -0.51 4.44 4.60 1sgfG1 PRO 164 HB2 -0.01 -0.11 0.08 -0.04 2.28 2.20 1sgfG1 PRO 164 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 1sgfG1 PRO 164 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1sgfG1 PRO 164 HG3 -0.01 0.08 0.08 -0.04 2.03 2.15 1sgfG1 PRO 164 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 1sgfG1 PRO 164 HD3 -0.01 0.16 0.24 -0.04 3.65 4.00 1sgfG1 ASN 165 H 0.01 0.22 0.19 -0.55 8.53 8.41 1sgfG1 ASN 165 HA 0.01 0.07 0.25 -0.75 4.76 4.35 1sgfG1 ASN 165 HB2 0.02 -0.01 0.11 -0.04 2.88 2.96 1sgfG1 ASN 165 HB3 0.04 0.03 -0.07 -0.04 2.79 2.75 1sgfG1 ASN 165 HD21 0.06 0.40 -0.02 -0.04 7.03 7.44 1sgfG1 ASN 165 HD22 0.06 -0.09 -0.16 -0.04 7.74 7.52 1sgfG1 GLU 166 H 0.00 0.02 -0.64 -0.55 8.60 7.44 1sgfG1 GLU 166 HA 0.01 0.13 0.58 -0.75 4.29 4.25 1sgfG1 GLU 166 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.05 1sgfG1 GLU 166 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 1sgfG1 GLU 166 HG2 0.01 0.07 -0.02 -0.04 2.34 2.35 1sgfG1 GLU 166 HG3 0.01 -0.10 -0.09 -0.04 2.34 2.11 1sgfG1 ASP 167 H -0.02 0.59 -0.10 -0.55 8.40 8.32 1sgfG1 ASP 167 HA -0.04 0.09 0.39 -0.75 4.63 4.33 1sgfG1 ASP 167 HB2 -0.03 0.14 0.05 -0.04 2.71 2.83 1sgfG1 ASP 167 HB3 -0.05 0.03 -0.08 -0.04 2.70 2.56 1sgfG1 CYS 168 H -0.03 0.13 -0.42 -0.55 8.50 7.64 1sgfG1 CYS 168 HA -0.24 0.16 0.47 -0.75 4.58 4.22 1sgfG1 CYS 168 HB2 0.00 0.05 0.04 -0.04 2.97 3.03 1sgfG1 CYS 168 HB3 0.05 0.04 -0.14 -0.04 2.97 2.88 1sgfG1 ALA 169 H 0.02 0.30 -0.05 -0.55 8.40 8.13 1sgfG1 ALA 169 HA 0.12 0.13 0.35 -0.75 4.34 4.18 1sgfG1 ALA 169 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 1sgfG1 LYS 170 H -0.03 0.16 -0.56 -0.55 8.42 7.43 1sgfG1 LYS 170 HA -0.01 -0.00 0.44 -0.75 4.32 3.99 1sgfG1 LYS 170 HB2 -0.03 0.26 0.15 -0.04 1.87 2.20 1sgfG1 LYS 170 HB3 -0.06 0.09 0.07 -0.04 1.79 1.85 1sgfG1 LYS 170 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 1sgfG1 LYS 170 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1sgfG1 LYS 170 HD2 -0.04 0.08 0.04 -0.04 1.69 1.73 1sgfG1 LYS 170 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1sgfG1 LYS 170 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1sgfG1 LYS 170 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1sgfG1 ALA 171 H -0.14 0.21 -0.13 -0.55 8.40 7.79 1sgfG1 ALA 171 HA -0.07 0.07 0.57 -0.75 4.34 4.16 1sgfG1 ALA 171 HB3 -0.24 -0.02 0.13 -0.04 1.41 1.24 1sgfG1 HIS 172 H -0.09 0.58 -0.01 -0.55 8.41 8.34 1sgfG1 HIS 172 HA 0.11 0.08 0.84 -0.75 4.63 4.90 1sgfG1 HIS 172 HB2 0.32 0.10 -0.01 -0.04 3.26 3.64 1sgfG1 HIS 172 HB3 0.50 -0.18 -0.00 -0.04 3.20 3.48 1sgfG1 HIS 172 HD2 -0.22 -0.11 -0.13 -0.04 6.97 6.47 1sgfG1 HIS 172 HE1 0.00 -0.03 -0.15 -0.04 7.75 7.53 1sgfG1 ILE 173 H 0.19 0.11 0.16 -0.55 8.25 8.16 1sgfG1 ILE 173 HA 0.05 0.16 0.41 -0.75 4.18 4.05 1sgfG1 ILE 173 HB 0.04 -0.00 0.05 -0.04 1.89 1.94 1sgfG1 ILE 173 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 1sgfG1 ILE 173 HG13 0.07 0.07 0.01 -0.04 1.21 1.32 1sgfG1 ILE 173 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.72 1sgfG1 ILE 173 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1sgfG1 GLU 174 H 0.15 0.00 -0.21 -0.55 8.60 8.00 1sgfG1 GLU 174 HA -0.15 0.02 0.73 -0.75 4.29 4.13 1sgfG1 GLU 174 HB2 -0.58 -0.04 0.03 -0.04 2.09 1.47 1sgfG1 GLU 174 HB3 -0.58 0.13 0.04 -0.04 1.99 1.53 1sgfG1 GLU 174 HG2 -0.14 -0.09 0.10 -0.04 2.34 2.18 1sgfG1 GLU 174 HG3 -0.10 0.20 0.05 -0.04 2.34 2.46 1sgfG1 LYS 175 H -0.12 0.19 0.03 -0.55 8.42 7.96 1sgfG1 LYS 175 HA 0.07 0.05 0.26 -0.75 4.32 3.95 1sgfG1 LYS 175 HB2 -0.05 -0.05 0.04 -0.04 1.87 1.77 1sgfG1 LYS 175 HB3 0.03 -0.05 -0.10 -0.04 1.79 1.63 1sgfG1 LYS 175 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.43 1sgfG1 LYS 175 HG3 -0.07 0.07 -0.03 -0.04 1.46 1.39 1sgfG1 LYS 175 HD2 -0.03 0.08 -0.03 -0.04 1.69 1.67 1sgfG1 LYS 175 HD3 -0.04 -0.10 -0.09 -0.04 1.68 1.40 1sgfG1 LYS 175 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1sgfG1 LYS 175 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1sgfG1 VAL 176 H 0.16 0.22 0.14 -0.55 8.24 8.21 1sgfG1 VAL 176 HA 0.40 0.10 0.76 -0.75 4.13 4.63 1sgfG1 VAL 176 HB 0.15 -0.02 0.11 -0.04 2.12 2.32 1sgfG1 VAL 176 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 1sgfG1 VAL 176 HG23 0.35 0.03 -0.26 -0.04 0.95 1.03 1sgfG1 THR 177 H 0.20 0.17 0.04 -0.55 8.28 8.14 1sgfG1 THR 177 HA 0.08 0.28 0.96 -0.75 4.39 4.96 1sgfG1 THR 177 HB 0.08 0.10 -0.25 -0.04 4.32 4.20 1sgfG1 THR 177 HG23 0.13 -0.02 -0.16 -0.04 1.22 1.13 1sgfG1 ASP 178 H 0.04 0.18 0.14 -0.55 8.40 8.21 1sgfG1 ASP 178 HA 0.02 0.09 0.40 -0.75 4.63 4.39 1sgfG1 ASP 178 HB2 0.01 -0.01 0.17 -0.04 2.71 2.83 1sgfG1 ASP 178 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.65 1sgfG1 ALA 179 H 0.08 0.01 -0.32 -0.55 8.40 7.62 1sgfG1 ALA 179 HA 0.04 0.19 0.82 -0.75 4.34 4.64 1sgfG1 ALA 179 HB3 0.22 -0.00 0.02 -0.04 1.41 1.60 1sgfG1 MET 180 H 0.10 0.54 -0.23 -0.55 8.47 8.33 1sgfG1 MET 180 HA 0.14 0.26 1.23 -0.75 4.52 5.39 1sgfG1 MET 180 HB2 0.15 0.05 0.11 -0.04 2.15 2.42 1sgfG1 MET 180 HB3 0.12 0.02 -0.00 -0.04 2.03 2.12 1sgfG1 MET 180 HG2 0.28 0.14 -0.11 -0.04 2.63 2.89 1sgfG1 MET 180 HG3 0.22 -0.18 -0.36 -0.04 2.56 2.20 1sgfG1 MET 180 HE3 0.40 0.04 -0.20 -0.04 2.10 2.30 1sgfG1 LEU 181 H 0.10 0.81 0.37 -0.55 8.37 9.10 1sgfG1 LEU 181 HA 0.04 0.13 0.80 -0.75 4.35 4.57 1sgfG1 LEU 181 HB2 0.09 -0.00 -0.19 -0.04 1.64 1.49 1sgfG1 LEU 181 HB3 0.07 -0.05 -0.17 -0.04 1.64 1.44 1sgfG1 LEU 181 HG -0.01 0.03 -0.12 -0.04 1.64 1.49 1sgfG1 LEU 181 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 1sgfG1 LEU 181 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.65 1sgfG1 CYS 182 H 0.02 0.22 0.13 -0.55 8.50 8.32 1sgfG1 CYS 182 HA 0.04 0.30 0.89 -0.75 4.58 5.06 1sgfG1 CYS 182 HB2 0.01 -0.06 -0.11 -0.04 2.97 2.76 1sgfG1 CYS 182 HB3 0.00 0.10 -0.24 -0.04 2.97 2.79 1sgfG1 ALA 183 H 0.14 0.65 0.27 -0.55 8.40 8.92 1sgfG1 ALA 183 HA -0.02 0.11 0.86 -0.75 4.34 4.53 1sgfG1 ALA 183 HB3 -0.25 -0.00 -0.24 -0.04 1.41 0.87 1sgfG1 GLY 184 H -0.01 0.67 0.37 -0.55 8.43 8.91 1sgfG1 GLY 184 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1sgfG1 GLY 184 HA3 0.05 0.09 0.68 -0.51 4.01 4.32 1sgfG1 GLU 185 H 0.03 0.42 0.25 -0.55 8.60 8.75 1sgfG1 GLU 185 HA 0.01 0.15 0.88 -0.75 4.29 4.58 1sgfG1 GLU 185 HB2 0.02 0.10 -0.00 -0.04 2.09 2.17 1sgfG1 GLU 185 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 1sgfG1 GLU 185 HG2 0.02 0.11 -0.02 -0.04 2.34 2.40 1sgfG1 GLU 185 HG3 0.01 -0.24 0.08 -0.04 2.34 2.15 1sgfG1 MET 186 H 0.00 0.19 0.13 -0.55 8.47 8.25 1sgfG1 MET 186 HA 0.00 0.16 0.61 -0.75 4.52 4.54 1sgfG1 MET 186 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 1sgfG1 MET 186 HB3 -0.01 0.06 0.11 -0.04 2.03 2.15 1sgfG1 MET 186 HG2 -0.01 -0.02 -0.25 -0.04 2.63 2.31 1sgfG1 MET 186 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.48 1sgfG1 MET 186 HE3 -0.04 0.01 -0.11 -0.04 2.10 1.92 1sgfG1 ASP 186 H 0.01 0.02 -0.10 -0.55 8.40 7.78 1sgfG1 ASP 186 HA 0.01 0.12 0.61 -0.75 4.63 4.61 1sgfG1 ASP 186 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 1sgfG1 ASP 186 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1sgfG1 GLY 186 H 0.02 -0.11 -0.36 -0.55 8.43 7.43 1sgfG1 GLY 186 HA2 0.03 0.04 0.03 -0.51 4.01 3.60 1sgfG1 GLY 186 HA3 0.03 0.25 0.55 -0.51 4.01 4.32 1sgfG1 GLY 187 H 0.04 0.26 0.03 -0.55 8.43 8.21 1sgfG1 GLY 187 HA2 0.03 0.05 0.31 -0.51 4.01 3.90 1sgfG1 GLY 187 HA3 0.03 0.18 0.87 -0.51 4.01 4.58 1sgfG1 LYS 188 H 0.04 0.06 -0.07 -0.55 8.42 7.90 1sgfG1 LYS 188 HA 0.05 0.53 0.87 -0.75 4.32 5.02 1sgfG1 LYS 188 HB2 0.05 -0.02 -0.10 -0.04 1.87 1.76 1sgfG1 LYS 188 HB3 0.05 0.19 -0.04 -0.04 1.79 1.96 1sgfG1 LYS 188 HG2 0.04 -0.04 -0.09 -0.04 1.46 1.32 1sgfG1 LYS 188 HG3 0.04 -0.16 0.03 -0.04 1.46 1.33 1sgfG1 LYS 188 HD2 0.03 -0.11 -0.00 -0.04 1.69 1.57 1sgfG1 LYS 188 HD3 0.04 0.06 -0.12 -0.04 1.68 1.61 1sgfG1 LYS 188 HE2 0.06 0.14 0.02 -0.04 2.99 3.18 1sgfG1 LYS 188 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1sgfG1 ASP 189 H 0.05 0.62 0.15 -0.55 8.40 8.67 1sgfG1 ASP 189 HA 0.08 -0.04 0.48 -0.75 4.63 4.40 1sgfG1 ASP 189 HB2 0.06 0.12 0.04 -0.04 2.71 2.88 1sgfG1 ASP 189 HB3 0.05 -0.12 -0.02 -0.04 2.70 2.57 1sgfG1 THR 190 H 0.12 0.05 0.07 -0.55 8.28 7.96 1sgfG1 THR 190 HA 0.02 0.13 0.45 -0.75 4.39 4.24 1sgfG1 THR 190 HB 0.00 0.01 -0.01 -0.04 4.32 4.29 1sgfG1 THR 190 HG23 0.18 0.01 -0.08 -0.04 1.22 1.29 1sgfG1 CYS 191 H -0.05 0.27 0.09 -0.55 8.50 8.26 1sgfG1 CYS 191 HA -0.04 0.10 0.44 -0.75 4.58 4.32 1sgfG1 CYS 191 HB2 -0.01 0.08 -0.45 -0.04 2.97 2.55 1sgfG1 CYS 191 HB3 -0.07 0.11 -0.14 -0.04 2.97 2.83 1sgfG1 LYS 192 H -0.21 0.21 0.07 -0.55 8.42 7.94 1sgfG1 LYS 192 HA -0.23 -0.01 0.39 -0.75 4.32 3.72 1sgfG1 LYS 192 HB2 -1.01 0.06 0.12 -0.04 1.87 1.00 1sgfG1 LYS 192 HB3 -0.98 -0.02 0.09 -0.04 1.79 0.84 1sgfG1 LYS 192 HG2 -0.96 0.02 -0.03 -0.04 1.46 0.44 1sgfG1 LYS 192 HG3 -0.20 0.04 -0.21 -0.04 1.46 1.05 1sgfG1 LYS 192 HD2 -0.16 -0.06 0.06 -0.04 1.69 1.48 1sgfG1 LYS 192 HD3 -0.36 0.00 0.03 -0.04 1.68 1.31 1sgfG1 LYS 192 HE2 -0.15 0.00 0.00 -0.04 2.99 2.80 1sgfG1 LYS 192 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 1sgfG1 GLY 193 H -0.05 0.11 0.22 -0.55 8.43 8.18 1sgfG1 GLY 193 HA2 0.25 0.13 0.37 -0.51 4.01 4.25 1sgfG1 GLY 193 HA3 -0.20 0.18 0.82 -0.51 4.01 4.31 1sgfG1 ASP 194 H -0.04 0.42 0.05 -0.55 8.40 8.28 1sgfG1 ASP 194 HA 0.11 0.10 0.80 -0.75 4.63 4.88 1sgfG1 ASP 194 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 1sgfG1 ASP 194 HB3 0.04 0.01 0.08 -0.04 2.70 2.78 1sgfG1 SER 195 H 0.05 -0.04 -0.06 -0.55 8.46 7.87 1sgfG1 SER 195 HA 0.03 0.15 0.45 -0.75 4.49 4.36 1sgfG1 SER 195 HB2 0.10 -0.04 0.10 -0.04 3.95 4.07 1sgfG1 SER 195 HB3 -0.04 -0.00 -0.04 -0.04 3.93 3.81 1sgfG1 GLY 196 H -0.02 0.51 0.32 -0.55 8.43 8.70 1sgfG1 GLY 196 HA2 -0.05 -0.11 0.42 -0.51 4.01 3.76 1sgfG1 GLY 196 HA3 -0.05 0.29 0.79 -0.51 4.01 4.53 1sgfG1 GLY 197 H 0.04 0.17 -0.26 -0.55 8.43 7.83 1sgfG1 GLY 197 HA2 -0.05 0.10 0.41 -0.51 4.01 3.97 1sgfG1 GLY 197 HA3 0.09 0.23 0.42 -0.51 4.01 4.24 1sgfG1 PRO 198 HA 0.06 0.32 0.84 -0.51 4.44 5.15 1sgfG1 PRO 198 HB2 0.13 -0.05 -0.03 -0.04 2.28 2.29 1sgfG1 PRO 198 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1sgfG1 PRO 198 HG2 0.49 -0.01 0.05 -0.04 2.03 2.52 1sgfG1 PRO 198 HG3 0.20 0.14 -0.01 -0.04 2.03 2.32 1sgfG1 PRO 198 HD2 0.23 -0.04 0.29 -0.04 3.68 4.12 1sgfG1 PRO 198 HD3 0.04 0.18 0.28 -0.04 3.65 4.11 1sgfG1 LEU 199 H 0.01 0.47 0.05 -0.55 8.37 8.35 1sgfG1 LEU 199 HA -0.06 0.40 0.69 -0.75 4.35 4.62 1sgfG1 LEU 199 HB2 -0.08 0.03 -0.32 -0.04 1.64 1.22 1sgfG1 LEU 199 HB3 -0.07 -0.17 0.02 -0.04 1.64 1.38 1sgfG1 LEU 199 HG -0.20 -0.04 -0.31 -0.04 1.64 1.04 1sgfG1 LEU 199 HD13 -0.62 0.04 -0.30 -0.04 0.93 0.00 1sgfG1 LEU 199 HD23 -0.45 -0.01 -0.25 -0.04 0.89 0.14 1sgfG1 ILE 200 H -0.01 0.58 0.07 -0.55 8.25 8.34 1sgfG1 ILE 200 HA -0.08 0.06 0.83 -0.75 4.18 4.24 1sgfG1 ILE 200 HB 0.01 -0.04 0.12 -0.04 1.89 1.93 1sgfG1 ILE 200 HG12 -0.25 0.03 -0.11 -0.04 1.49 1.12 1sgfG1 ILE 200 HG13 -0.04 -0.11 -0.16 -0.04 1.21 0.85 1sgfG1 ILE 200 HG23 -0.11 -0.02 -0.58 -0.04 0.93 0.18 1sgfG1 ILE 200 HD13 0.12 0.02 -0.06 -0.04 0.88 0.92 1sgfG1 CYS 201 H -0.06 0.34 0.17 -0.55 8.50 8.39 1sgfG1 CYS 201 HA -0.04 0.19 0.91 -0.75 4.58 4.89 1sgfG1 CYS 201 HB2 -0.05 0.02 0.15 -0.04 2.97 3.05 1sgfG1 CYS 201 HB3 -0.04 0.01 -0.07 -0.04 2.97 2.82 1sgfG1 ASP 202 H -0.02 0.39 0.23 -0.55 8.40 8.45 1sgfG1 ASP 202 HA -0.01 0.03 0.40 -0.75 4.63 4.29 1sgfG1 ASP 202 HB2 -0.02 0.12 -0.08 -0.04 2.71 2.68 1sgfG1 ASP 202 HB3 -0.02 0.00 0.22 -0.04 2.70 2.87 1sgfG1 GLY 207 H -0.01 0.12 -0.10 -0.55 8.43 7.89 1sgfG1 GLY 207 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1sgfG1 GLY 207 HA3 -0.03 0.09 0.29 -0.51 4.01 3.86 1sgfG1 VAL 208 H -0.05 0.42 -1.05 -0.55 8.24 7.01 1sgfG1 VAL 208 HA -0.11 0.17 0.88 -0.75 4.13 4.31 1sgfG1 VAL 208 HB -0.05 0.06 0.05 -0.04 2.12 2.15 1sgfG1 VAL 208 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.81 1sgfG1 VAL 208 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.87 1sgfG1 LEU 209 H -0.16 0.26 0.11 -0.55 8.37 8.03 1sgfG1 LEU 209 HA -0.13 -0.07 0.55 -0.75 4.35 3.95 1sgfG1 LEU 209 HB2 -0.27 -0.00 0.05 -0.04 1.64 1.38 1sgfG1 LEU 209 HB3 -0.15 0.20 0.13 -0.04 1.64 1.78 1sgfG1 LEU 209 HG -0.06 -0.05 -0.36 -0.04 1.64 1.14 1sgfG1 LEU 209 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1sgfG1 LEU 209 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 1sgfG1 GLN 210 H -0.05 0.40 0.48 -0.55 8.47 8.75 1sgfG1 GLN 210 HA -0.02 0.17 0.95 -0.75 4.36 4.71 1sgfG1 GLN 210 HB2 -0.04 0.03 0.12 -0.04 2.15 2.21 1sgfG1 GLN 210 HB3 -0.02 -0.08 0.11 -0.04 2.02 1.99 1sgfG1 GLN 210 HG2 -0.04 0.14 -0.40 -0.04 2.40 2.06 1sgfG1 GLN 210 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.29 1sgfG1 GLN 210 HE21 -0.02 -0.10 -0.39 -0.04 6.97 6.43 1sgfG1 GLN 210 HE22 -0.03 0.07 -0.13 -0.04 7.69 7.56 1sgfG1 GLY 211 H -0.02 0.25 0.33 -0.55 8.43 8.45 1sgfG1 GLY 211 HA2 0.06 0.30 0.91 -0.51 4.01 4.76 1sgfG1 GLY 211 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 1sgfG1 ILE 212 H 0.12 0.28 0.32 -0.55 8.25 8.42 1sgfG1 ILE 212 HA 0.08 0.50 0.83 -0.75 4.18 4.84 1sgfG1 ILE 212 HB 0.04 -0.05 0.06 -0.04 1.89 1.90 1sgfG1 ILE 212 HG12 0.02 0.23 -0.15 -0.04 1.49 1.55 1sgfG1 ILE 212 HG13 0.03 -0.06 -0.36 -0.04 1.21 0.79 1sgfG1 ILE 212 HG23 -0.00 -0.04 -0.23 -0.04 0.93 0.62 1sgfG1 ILE 212 HD13 -0.00 -0.02 -0.19 -0.04 0.88 0.62 1sgfG1 THR 213 H 0.10 0.51 0.07 -0.55 8.28 8.41 1sgfG1 THR 213 HA -0.12 0.05 0.59 -0.75 4.39 4.16 1sgfG1 THR 213 HB 0.04 -0.08 0.08 -0.04 4.32 4.31 1sgfG1 THR 213 HG23 -0.16 0.00 -0.26 -0.04 1.22 0.76 1sgfG1 SER 214 H -0.25 0.34 0.38 -0.55 8.46 8.39 1sgfG1 SER 214 HA 0.16 0.12 1.09 -0.75 4.49 5.10 1sgfG1 SER 214 HB2 0.11 -0.02 0.01 -0.04 3.95 4.01 1sgfG1 SER 214 HB3 0.10 0.05 0.15 -0.04 3.93 4.19 1sgfG1 TRP 215 H -0.18 0.33 0.28 -0.55 7.97 7.85 1sgfG1 TRP 215 HA -0.20 0.23 0.94 -0.75 4.62 4.84 1sgfG1 TRP 215 HB2 -0.21 0.01 0.18 -0.04 3.23 3.18 1sgfG1 TRP 215 HB3 -0.33 0.02 -0.06 -0.04 3.23 2.82 1sgfG1 TRP 215 HD1 0.06 -0.03 -0.05 -0.04 7.22 7.16 1sgfG1 TRP 215 HE1 0.13 -0.02 -0.08 -0.04 10.20 10.18 1sgfG1 TRP 215 HE3 -0.15 0.14 -0.01 -0.04 7.59 7.52 1sgfG1 TRP 215 HZ2 0.11 0.09 -0.15 -0.04 7.44 7.45 1sgfG1 TRP 215 HZ3 -0.40 -0.01 -0.08 -0.04 7.13 6.60 1sgfG1 TRP 215 HH2 0.14 0.18 -0.18 -0.04 7.19 7.28 1sgfG1 GLY 216 H 0.24 0.30 0.16 -0.55 8.43 8.58 1sgfG1 GLY 216 HA2 -0.32 0.10 0.46 -0.51 4.01 3.73 1sgfG1 GLY 216 HA3 -0.10 0.04 0.36 -0.51 4.01 3.80 1sgfG1 HIS 217 H 0.11 0.23 0.10 -0.55 8.41 8.30 1sgfG1 HIS 217 HA 0.07 0.14 0.92 -0.75 4.63 5.00 1sgfG1 HIS 217 HB2 0.13 -0.01 -0.10 -0.04 3.26 3.25 1sgfG1 HIS 217 HB3 0.12 0.04 0.02 -0.04 3.20 3.34 1sgfG1 HIS 217 HD2 0.08 0.10 -0.21 -0.04 6.97 6.90 1sgfG1 HIS 217 HE1 0.08 -0.05 0.00 -0.04 7.75 7.74 1sgfG1 THR 218 H -0.34 0.23 0.12 -0.55 8.28 7.74 1sgfG1 THR 218 HA -0.01 0.07 0.65 -0.75 4.39 4.34 1sgfG1 THR 218 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 1sgfG1 THR 218 HG23 0.07 0.04 -0.04 -0.04 1.22 1.24 1sgfG1 PRO 219 HA 0.00 0.19 0.28 -0.51 4.44 4.40 1sgfG1 PRO 219 HB2 0.05 0.05 -0.16 -0.04 2.28 2.18 1sgfG1 PRO 219 HB3 0.01 -0.07 -0.14 -0.04 2.02 1.78 1sgfG1 PRO 219 HG2 0.02 0.01 0.03 -0.04 2.03 2.06 1sgfG1 PRO 219 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.96 1sgfG1 PRO 219 HD2 0.02 0.06 0.05 -0.04 3.68 3.77 1sgfG1 PRO 219 HD3 -0.09 0.17 0.60 -0.04 3.65 4.30 1sgfG1 CYS 220 H 0.07 0.22 0.16 -0.55 8.50 8.40 1sgfG1 CYS 220 HA 0.09 0.21 0.57 -0.75 4.58 4.69 1sgfG1 CYS 220 HB2 0.06 -0.05 0.04 -0.04 2.97 2.99 1sgfG1 CYS 220 HB3 0.05 0.08 -0.01 -0.04 2.97 3.05 1sgfG1 GLY 221 H 0.07 0.17 0.10 -0.55 8.43 8.23 1sgfG1 GLY 221 HA2 0.06 0.01 0.12 -0.51 4.01 3.69 1sgfG1 GLY 221 HA3 0.05 0.05 0.19 -0.51 4.01 3.79 1sgfG1 GLU 222 H 0.10 0.17 -0.13 -0.55 8.60 8.20 1sgfG1 GLU 222 HA 0.06 0.13 0.51 -0.75 4.29 4.23 1sgfG1 GLU 222 HB2 0.18 0.15 -0.07 -0.04 2.09 2.31 1sgfG1 GLU 222 HB3 0.09 0.02 -0.13 -0.04 1.99 1.93 1sgfG1 GLU 222 HG2 0.06 0.04 -0.01 -0.04 2.34 2.40 1sgfG1 GLU 222 HG3 0.08 -0.05 -0.05 -0.04 2.34 2.28 1sgfG1 PRO 222 HA 0.02 -0.03 0.16 -0.51 4.44 4.07 1sgfG1 PRO 222 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 1sgfG1 PRO 222 HB3 0.01 0.11 0.05 -0.04 2.02 2.15 1sgfG1 PRO 222 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 1sgfG1 PRO 222 HG3 0.02 0.24 0.16 -0.04 2.03 2.41 1sgfG1 PRO 222 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 1sgfG1 PRO 222 HD3 0.04 0.15 0.25 -0.04 3.65 4.04 1sgfG1 ASP 223 H -0.00 0.17 0.13 -0.55 8.40 8.16 1sgfG1 ASP 223 HA -0.03 -0.07 0.32 -0.75 4.63 4.09 1sgfG1 ASP 223 HB2 -0.02 0.29 -0.15 -0.04 2.71 2.79 1sgfG1 ASP 223 HB3 -0.04 -0.02 0.21 -0.04 2.70 2.81 1sgfG1 MET 224 H 0.00 0.30 -0.33 -0.55 8.47 7.89 1sgfG1 MET 224 HA -0.11 0.23 0.92 -0.75 4.52 4.80 1sgfG1 MET 224 HB2 0.06 0.03 -0.02 -0.04 2.15 2.18 1sgfG1 MET 224 HB3 0.13 -0.06 0.02 -0.04 2.03 2.08 1sgfG1 MET 224 HG2 -0.08 0.07 -0.53 -0.04 2.63 2.04 1sgfG1 MET 224 HG3 -0.13 -0.04 -0.17 -0.04 2.56 2.18 1sgfG1 MET 224 HE3 -0.17 0.04 -0.03 -0.04 2.10 1.90 1sgfG1 PRO 225 HA 0.05 0.03 0.43 -0.51 4.44 4.44 1sgfG1 PRO 225 HB2 -0.00 0.04 -0.21 -0.04 2.28 2.07 1sgfG1 PRO 225 HB3 0.02 -0.08 -0.27 -0.04 2.02 1.65 1sgfG1 PRO 225 HG2 -0.06 -0.04 -0.29 -0.04 2.03 1.60 1sgfG1 PRO 225 HG3 -0.03 -0.04 -0.25 -0.04 2.03 1.68 1sgfG1 PRO 225 HD2 -0.22 0.11 -0.01 -0.04 3.68 3.52 1sgfG1 PRO 225 HD3 -0.11 0.32 -0.39 -0.04 3.65 3.43 1sgfG1 GLY 226 H 0.10 0.41 0.36 -0.55 8.43 8.75 1sgfG1 GLY 226 HA2 -0.15 0.12 0.83 -0.51 4.01 4.30 1sgfG1 GLY 226 HA3 -0.09 -0.03 0.40 -0.51 4.01 3.78 1sgfG1 VAL 227 H -0.67 0.68 0.36 -0.55 8.24 8.05 1sgfG1 VAL 227 HA -0.21 0.24 1.10 -0.75 4.13 4.51 1sgfG1 VAL 227 HB -2.12 -0.05 0.09 -0.04 2.12 -0.00 1sgfG1 VAL 227 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.65 1sgfG1 VAL 227 HG23 -0.81 0.02 -0.21 -0.04 0.95 -0.09 1sgfG1 TYR 228 H 0.14 0.82 0.42 -0.55 8.29 9.11 1sgfG1 TYR 228 HA -0.03 0.00 1.10 -0.75 4.56 4.88 1sgfG1 TYR 228 HB2 -0.02 -0.04 -0.04 -0.04 3.06 2.92 1sgfG1 TYR 228 HB3 -0.01 0.08 -0.00 -0.04 2.98 3.01 1sgfG1 TYR 228 HD2 -0.05 0.09 -0.34 -0.04 7.15 6.81 1sgfG1 TYR 228 HE2 -0.04 0.11 -0.14 -0.04 6.85 6.74 1sgfG1 THR 229 H 0.12 0.59 0.36 -0.55 8.28 8.81 1sgfG1 THR 229 HA 0.14 0.25 0.87 -0.75 4.39 4.89 1sgfG1 THR 229 HB 0.05 -0.13 0.22 -0.04 4.32 4.41 1sgfG1 THR 229 HG23 0.01 0.03 -0.22 -0.04 1.22 1.00 1sgfG1 LYS 230 H 0.16 0.60 0.17 -0.55 8.42 8.79 1sgfG1 LYS 230 HA 0.08 0.11 0.48 -0.75 4.32 4.24 1sgfG1 LYS 230 HB2 0.07 0.03 -0.25 -0.04 1.87 1.68 1sgfG1 LYS 230 HB3 0.09 -0.01 0.04 -0.04 1.79 1.86 1sgfG1 LYS 230 HG2 0.01 -0.20 -0.04 -0.04 1.46 1.18 1sgfG1 LYS 230 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1sgfG1 LYS 230 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1sgfG1 LYS 230 HD3 0.02 0.09 -0.07 -0.04 1.68 1.68 1sgfG1 LYS 230 HE2 -0.01 0.30 0.14 -0.04 2.99 3.38 1sgfG1 LYS 230 HE3 -0.03 -0.10 0.03 -0.04 2.99 2.85 1sgfG1 LEU 231 H 0.09 0.72 0.44 -0.55 8.37 9.06 1sgfG1 LEU 231 HA 0.28 0.06 0.42 -0.75 4.35 4.35 1sgfG1 LEU 231 HB2 0.05 0.16 -0.09 -0.04 1.64 1.72 1sgfG1 LEU 231 HB3 0.08 -0.03 -0.06 -0.04 1.64 1.58 1sgfG1 LEU 231 HG 0.08 0.06 -0.13 -0.04 1.64 1.61 1sgfG1 LEU 231 HD13 0.02 -0.01 -0.32 -0.04 0.93 0.59 1sgfG1 LEU 231 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1sgfG1 ASN 232 H 0.04 0.16 -0.11 -0.55 8.53 8.07 1sgfG1 ASN 232 HA 0.02 0.11 0.35 -0.75 4.76 4.49 1sgfG1 ASN 232 HB2 0.00 0.04 0.16 -0.04 2.88 3.03 1sgfG1 ASN 232 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.79 1sgfG1 ASN 232 HD21 -0.02 0.01 -0.11 -0.04 7.03 6.87 1sgfG1 ASN 232 HD22 -0.02 -0.10 0.04 -0.04 7.74 7.62 1sgfG1 LYS 233 H -0.08 0.24 -0.32 -0.55 8.42 7.70 1sgfG1 LYS 233 HA -0.18 0.11 0.37 -0.75 4.32 3.86 1sgfG1 LYS 233 HB2 -0.20 0.01 0.06 -0.04 1.87 1.70 1sgfG1 LYS 233 HB3 -0.61 0.09 0.05 -0.04 1.79 1.28 1sgfG1 LYS 233 HG2 -0.56 -0.02 0.11 -0.04 1.46 0.95 1sgfG1 LYS 233 HG3 -0.23 0.00 0.07 -0.04 1.46 1.27 1sgfG1 LYS 233 HD2 -0.14 0.05 -0.07 -0.04 1.69 1.50 1sgfG1 LYS 233 HD3 -0.25 -0.02 -0.13 -0.04 1.68 1.24 1sgfG1 LYS 233 HE2 -0.18 -0.02 -0.04 -0.04 2.99 2.71 1sgfG1 LYS 233 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.83 1sgfG1 PHE 234 H 0.05 0.43 -0.69 -0.55 8.34 7.59 1sgfG1 PHE 234 HA 0.10 0.15 0.97 -0.75 4.62 5.09 1sgfG1 PHE 234 HB2 0.05 0.14 0.00 -0.04 3.15 3.31 1sgfG1 PHE 234 HB3 0.15 -0.09 0.07 -0.04 3.06 3.14 1sgfG1 PHE 234 HD2 -0.08 0.06 -0.04 -0.04 7.28 7.18 1sgfG1 PHE 234 HE2 -0.42 0.03 -0.02 -0.04 7.38 6.93 1sgfG1 PHE 234 HZ -0.22 -0.08 -0.08 -0.04 7.32 6.89 1sgfG1 THR 235 H 0.10 0.38 0.04 -0.55 8.28 8.25 1sgfG1 THR 235 HA 0.11 0.02 0.28 -0.75 4.39 4.04 1sgfG1 THR 235 HB 0.03 0.00 0.06 -0.04 4.32 4.37 1sgfG1 THR 235 HG23 0.04 0.09 0.04 -0.04 1.22 1.35 1sgfG1 SER 236 H 0.12 0.10 -0.54 -0.55 8.46 7.60 1sgfG1 SER 236 HA 0.04 0.15 0.66 -0.75 4.49 4.58 1sgfG1 SER 236 HB2 0.10 0.02 -0.00 -0.04 3.95 4.03 1sgfG1 SER 236 HB3 0.06 0.02 0.03 -0.04 3.93 3.99 1sgfG1 TRP 237 H 0.37 0.30 -0.02 -0.55 7.97 8.07 1sgfG1 TRP 237 HA 0.03 0.07 0.46 -0.75 4.62 4.42 1sgfG1 TRP 237 HB2 0.22 -0.02 0.13 -0.04 3.23 3.52 1sgfG1 TRP 237 HB3 0.23 0.14 0.17 -0.04 3.23 3.74 1sgfG1 TRP 237 HD1 -0.05 -0.00 0.03 -0.04 7.22 7.16 1sgfG1 TRP 237 HE1 -0.16 0.05 -0.02 -0.04 10.20 10.03 1sgfG1 TRP 237 HE3 0.06 0.03 -0.19 -0.04 7.59 7.45 1sgfG1 TRP 237 HZ2 -0.03 0.10 -0.40 -0.04 7.44 7.06 1sgfG1 TRP 237 HZ3 -0.04 -0.02 -0.21 -0.04 7.13 6.83 1sgfG1 TRP 237 HH2 -0.00 0.21 -0.10 -0.04 7.19 7.26 1sgfG1 ILE 238 H 0.23 0.37 -0.18 -0.55 8.25 8.11 1sgfG1 ILE 238 HA -0.39 0.07 0.24 -0.75 4.18 3.36 1sgfG1 ILE 238 HB -0.02 0.07 0.02 -0.04 1.89 1.92 1sgfG1 ILE 238 HG12 0.32 0.20 -0.06 -0.04 1.49 1.91 1sgfG1 ILE 238 HG13 0.14 0.01 -0.13 -0.04 1.21 1.18 1sgfG1 ILE 238 HG23 -0.16 0.00 -0.16 -0.04 0.93 0.57 1sgfG1 ILE 238 HD13 0.31 -0.01 -0.13 -0.04 0.88 1.02 1sgfG1 LYS 239 H -0.08 0.33 -0.18 -0.55 8.42 7.93 1sgfG1 LYS 239 HA -0.20 0.06 0.39 -0.75 4.32 3.81 1sgfG1 LYS 239 HB2 -0.07 0.05 0.12 -0.04 1.87 1.93 1sgfG1 LYS 239 HB3 -0.06 0.06 0.09 -0.04 1.79 1.84 1sgfG1 LYS 239 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 1sgfG1 LYS 239 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.34 1sgfG1 LYS 239 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.57 1sgfG1 LYS 239 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1sgfG1 LYS 239 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.92 1sgfG1 LYS 239 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1sgfG1 ASP 240 H -0.16 0.30 -0.44 -0.55 8.40 7.56 1sgfG1 ASP 240 HA -0.11 0.05 0.41 -0.75 4.63 4.23 1sgfG1 ASP 240 HB2 -0.06 0.19 0.17 -0.04 2.71 2.97 1sgfG1 ASP 240 HB3 -0.19 0.06 0.19 -0.04 2.70 2.72 1sgfG1 THR 241 H -0.51 0.59 -0.06 -0.55 8.28 7.75 1sgfG1 THR 241 HA -0.29 0.04 0.31 -0.75 4.39 3.69 1sgfG1 THR 241 HB -0.57 -0.03 0.06 -0.04 4.32 3.74 1sgfG1 THR 241 HG23 -0.87 -0.00 0.02 -0.04 1.22 0.33 1sgfG1 MET 242 H -0.42 0.18 -0.65 -0.55 8.47 7.03 1sgfG1 MET 242 HA -0.82 0.08 0.61 -0.75 4.52 3.64 1sgfG1 MET 242 HB2 -0.52 0.30 0.12 -0.04 2.15 2.01 1sgfG1 MET 242 HB3 -0.30 0.02 -0.01 -0.04 2.03 1.70 1sgfG1 MET 242 HG2 -0.42 -0.04 -0.05 -0.04 2.63 2.09 1sgfG1 MET 242 HG3 -1.78 0.00 0.01 -0.04 2.56 0.75 1sgfG1 MET 242 HE3 -0.17 -0.01 -0.11 -0.04 2.10 1.77 1sgfG1 ALA 243 H -0.18 0.41 -0.14 -0.55 8.40 7.94 1sgfG1 ALA 243 HA -0.03 0.04 0.44 -0.75 4.34 4.03 1sgfG1 ALA 243 HB3 -0.06 0.01 0.16 -0.04 1.41 1.47 1sgfG1 LYS 244 H -0.09 0.31 -0.21 -0.55 8.42 7.87 1sgfG1 LYS 244 HA -0.01 0.09 0.51 -0.75 4.32 4.15 1sgfG1 LYS 244 HB2 -0.06 0.01 -0.00 -0.04 1.87 1.78 1sgfG1 LYS 244 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 1sgfG1 LYS 244 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.30 1sgfG1 LYS 244 HG3 -0.08 0.27 -0.01 -0.04 1.46 1.59 1sgfG1 LYS 244 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.50 1sgfG1 LYS 244 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1sgfG1 LYS 244 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 1sgfG1 LYS 244 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 1sgfG1 ASN 245 H 0.07 0.22 -0.94 -0.55 8.53 7.33 1sgfG1 ASN 245 HA 0.33 0.04 0.19 -0.75 4.76 4.58 1sgfG1 ASN 245 HB2 0.11 -0.06 0.11 -0.04 2.88 2.99 1sgfG1 ASN 245 HB3 0.12 0.06 0.01 -0.04 2.79 2.94 1sgfG1 ASN 245 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.95 1sgfG1 ASN 245 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 1sgfG1 PRO 246 HA 0.06 0.07 0.06 -0.51 4.44 4.12 1sgfG1 PRO 246 HB2 0.20 -0.01 -0.05 -0.04 2.28 2.37 1sgfG1 PRO 246 HB3 0.09 -0.02 -0.00 -0.04 2.02 2.05 1sgfG1 PRO 246 HG2 0.12 0.02 0.01 -0.04 2.03 2.14 1sgfG1 PRO 246 HG3 0.02 -0.05 -0.05 -0.04 2.03 1.91 1sgfG1 PRO 246 HD2 0.55 0.06 -0.04 -0.04 3.68 4.21 1sgfG1 PRO 246 HD3 0.12 0.04 -0.31 -0.04 3.65 3.47