============================================================================= 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 3 1.000 -8.031 10.768 -23.490 -99.200 -91.000 HIS 7 0.900 -14.708 4.919 -15.693 -99.200 -91.000 HIS 28 0.900 15.656 -0.318 -1.111 -99.200 -91.000 HIS 33 0.900 21.640 -5.382 2.823 -99.200 -91.000 PHE 47 1.000 1.073 -3.337 5.546 -99.200 -91.000 PHE 52 1.000 5.182 3.307 -7.329 -99.200 -91.000 TRP 53 1.040 6.584 7.144 -7.832 -99.200 -91.000 TRP6 53 1.020 6.240 8.828 -9.432 -99.200 -91.000 PHE 59 1.000 4.413 2.498 3.560 -99.200 -91.000 TRP 60 1.040 13.592 4.798 1.506 -99.200 -91.000 TRP6 60 1.020 12.941 5.972 -0.421 -99.200 -91.000 TYR 66 0.840 17.675 -6.178 6.595 -99.200 -91.000 TYR 72 0.840 1.379 -1.624 -10.840 -99.200 -91.000 TYR 76 0.840 -10.077 -13.158 -11.880 -99.200 -91.000 TYR 82 0.840 3.567 3.165 -15.997 -99.200 -91.000 HIS 92 0.900 -3.666 -7.092 -10.330 -99.200 -91.000 TYR 100 0.840 7.392 -5.960 9.982 -99.200 -91.000 TYR 107 0.840 1.029 -6.405 14.922 -99.200 -91.000 PHE 114 1.000 1.460 1.416 7.007 -99.200 -91.000 TRP 115 1.040 -4.509 2.795 12.496 -99.200 -91.000 TRP6 115 1.020 -6.074 3.281 14.178 -99.200 -91.000 HIS 118 0.900 -4.952 4.197 5.776 -99.200 -91.000 HIS 130 0.900 -8.039 13.459 -8.476 -99.200 -91.000 TYR 134 0.840 -3.063 6.852 -7.069 -99.200 -91.000 TYR 139 0.840 -4.011 -6.196 -0.086 -99.200 -91.000 PHE 156 1.000 -7.784 4.406 11.240 -99.200 -91.000 HIS 168 0.900 -18.869 2.645 4.502 -99.200 -91.000 PHE 179 1.000 4.069 -9.279 -3.162 -99.200 -91.000 TYR 180 0.840 2.772 -11.378 -11.506 -99.200 -91.000 TYR 181 0.840 9.105 -7.989 -5.970 -99.200 -91.000 HIS 186 0.900 7.895 2.430 -13.729 -99.200 -91.000 TYR 189 0.840 9.483 9.036 -9.574 -99.200 -91.000 HIS 191 0.900 16.538 5.011 -5.450 -99.200 -91.000 TYR 195 0.840 14.005 15.993 -8.630 -99.200 -91.000 TYR 197 0.840 2.968 14.935 -7.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gt3A17 SER 1 H 0.18 0.00 0.14 -0.55 8.46 8.23 2gt3A17 SER 1 HA 0.11 0.00 0.22 -0.75 4.49 4.07 2gt3A17 SER 1 HB3 0.07 0.00 0.06 -0.04 3.93 4.02 2gt3A17 SER 1 HB2 0.06 0.02 -0.02 -0.04 3.95 3.97 2gt3A17 LEU 2 H 0.01 0.09 0.08 -0.55 8.37 8.01 2gt3A17 LEU 2 HA 0.02 0.23 0.69 -0.75 4.35 4.54 2gt3A17 LEU 2 HB3 -0.05 0.02 0.12 -0.04 1.64 1.69 2gt3A17 LEU 2 HG -0.00 -0.00 0.04 -0.04 1.64 1.63 2gt3A17 LEU 2 HD13 0.00 0.02 0.08 -0.04 0.93 0.99 2gt3A17 LEU 2 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2gt3A17 LEU 2 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.63 2gt3A17 PHE 3 H 0.20 -0.09 -0.56 -0.55 8.34 7.34 2gt3A17 PHE 3 HA -0.01 0.06 0.34 -0.75 4.62 4.25 2gt3A17 PHE 3 HB3 -0.03 0.03 -0.14 -0.04 3.06 2.89 2gt3A17 PHE 3 HD2 -0.02 -0.03 0.01 -0.04 7.28 7.20 2gt3A17 PHE 3 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.34 2gt3A17 PHE 3 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2gt3A17 PHE 3 HB2 -0.02 0.00 -0.02 -0.04 3.15 3.07 2gt3A17 ASP 4 H 0.23 0.15 0.07 -0.55 8.40 8.30 2gt3A17 ASP 4 HA 0.04 0.28 1.00 -0.75 4.63 5.19 2gt3A17 ASP 4 HB3 0.04 -0.03 0.12 -0.04 2.70 2.79 2gt3A17 ASP 4 HB2 0.07 -0.00 0.26 -0.04 2.71 2.99 2gt3A17 LYS 5 H 0.02 0.30 -0.11 -0.55 8.42 8.07 2gt3A17 LYS 5 HA 0.01 0.09 0.69 -0.75 4.32 4.36 2gt3A17 LYS 5 HB3 -0.05 0.13 0.33 -0.04 1.79 2.16 2gt3A17 LYS 5 HG3 -0.06 -0.03 -0.08 -0.04 1.46 1.24 2gt3A17 LYS 5 HD3 -0.11 0.05 0.04 -0.04 1.68 1.61 2gt3A17 LYS 5 HE3 -0.20 -0.02 -0.02 -0.04 2.99 2.71 2gt3A17 LYS 5 HB2 -0.05 0.08 0.06 -0.04 1.87 1.92 2gt3A17 LYS 5 HG2 -0.05 -0.08 -0.16 -0.04 1.46 1.13 2gt3A17 LYS 5 HD2 -0.10 0.01 0.04 -0.04 1.69 1.60 2gt3A17 LYS 5 HE2 -0.42 -0.05 -0.04 -0.04 2.99 2.44 2gt3A17 LYS 6 H 0.01 0.05 -0.86 -0.55 8.42 7.06 2gt3A17 LYS 6 HA -0.05 0.26 0.55 -0.75 4.32 4.33 2gt3A17 LYS 6 HB3 -0.11 -0.22 0.19 -0.04 1.79 1.60 2gt3A17 LYS 6 HG3 -0.10 0.13 -0.12 -0.04 1.46 1.33 2gt3A17 LYS 6 HD3 -0.07 0.00 -0.01 -0.04 1.68 1.57 2gt3A17 LYS 6 HE3 -0.10 0.01 0.04 -0.04 2.99 2.91 2gt3A17 LYS 6 HB2 -0.04 0.01 -0.02 -0.04 1.87 1.77 2gt3A17 LYS 6 HG2 -0.22 0.02 0.07 -0.04 1.46 1.29 2gt3A17 LYS 6 HD2 -0.04 -0.17 0.02 -0.04 1.69 1.46 2gt3A17 LYS 6 HE2 -0.21 0.03 0.07 -0.04 2.99 2.83 2gt3A17 HIS 7 H 0.11 0.06 -0.53 -0.55 8.41 7.50 2gt3A17 HIS 7 HA -0.02 -0.08 0.44 -0.75 4.63 4.22 2gt3A17 HIS 7 HB3 -0.02 0.10 0.04 -0.04 3.20 3.27 2gt3A17 HIS 7 HD2 -0.02 0.09 -0.01 -0.04 6.97 6.99 2gt3A17 HIS 7 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 2gt3A17 HIS 7 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.33 2gt3A17 LEU 8 H -0.39 -0.01 0.22 -0.55 8.37 7.65 2gt3A17 LEU 8 HA -0.07 0.07 0.47 -0.75 4.35 4.07 2gt3A17 LEU 8 HB3 -0.19 -0.04 0.08 -0.04 1.64 1.44 2gt3A17 LEU 8 HG -0.05 -0.05 0.19 -0.04 1.64 1.69 2gt3A17 LEU 8 HD13 -0.04 -0.00 0.06 -0.04 0.93 0.90 2gt3A17 LEU 8 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 2gt3A17 LEU 8 HB2 -0.14 -0.04 0.19 -0.04 1.64 1.62 2gt3A17 VAL 9 H -0.03 0.17 0.25 -0.55 8.24 8.07 2gt3A17 VAL 9 HA -0.00 0.12 0.77 -0.75 4.13 4.26 2gt3A17 VAL 9 HB 0.01 0.31 -0.08 -0.04 2.12 2.31 2gt3A17 VAL 9 HG13 0.00 -0.10 -0.17 -0.04 0.97 0.66 2gt3A17 VAL 9 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 2gt3A17 SER 10 H -0.00 0.10 0.09 -0.55 8.46 8.10 2gt3A17 SER 10 HA -0.03 0.26 0.74 -0.75 4.49 4.71 2gt3A17 SER 10 HB3 -0.02 -0.27 0.06 -0.04 3.93 3.65 2gt3A17 SER 10 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 2gt3A17 PRO 11 HA -0.04 0.16 0.53 -0.51 4.44 4.59 2gt3A17 PRO 11 HB3 -0.28 0.09 0.08 -0.04 2.02 1.87 2gt3A17 PRO 11 HG3 -0.13 0.11 0.09 -0.04 2.03 2.06 2gt3A17 PRO 11 HD3 -0.06 0.21 0.24 -0.04 3.65 4.00 2gt3A17 PRO 11 HB2 -0.40 0.08 -0.01 -0.04 2.28 1.90 2gt3A17 PRO 11 HG2 -0.13 0.03 0.11 -0.04 2.03 2.00 2gt3A17 PRO 11 HD2 -0.06 0.03 0.24 -0.04 3.68 3.86 2gt3A17 ALA 12 H -0.05 0.10 0.04 -0.55 8.40 7.94 2gt3A17 ALA 12 HA 0.04 0.19 0.46 -0.75 4.34 4.28 2gt3A17 ALA 12 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 2gt3A17 ASP 13 H -0.00 -0.16 -0.47 -0.55 8.40 7.22 2gt3A17 ASP 13 HA 0.01 0.12 0.42 -0.75 4.63 4.43 2gt3A17 ASP 13 HB3 0.01 0.07 -0.07 -0.04 2.70 2.66 2gt3A17 ASP 13 HB2 0.00 -0.23 0.05 -0.04 2.71 2.49 2gt3A17 ALA 14 H 0.03 0.09 -0.52 -0.55 8.40 7.46 2gt3A17 ALA 14 HA 0.02 0.01 0.23 -0.75 4.34 3.85 2gt3A17 ALA 14 HB3 0.08 -0.03 -0.03 -0.04 1.41 1.39 2gt3A17 LEU 15 H 0.01 0.54 0.36 -0.55 8.37 8.73 2gt3A17 LEU 15 HA 0.00 0.12 0.43 -0.75 4.35 4.15 2gt3A17 LEU 15 HB3 -0.02 0.05 0.01 -0.04 1.64 1.63 2gt3A17 LEU 15 HG -0.01 0.09 0.18 -0.04 1.64 1.86 2gt3A17 LEU 15 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.77 2gt3A17 LEU 15 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 2gt3A17 LEU 15 HB2 -0.02 -0.12 0.09 -0.04 1.64 1.54 2gt3A17 PRO 16 HA -0.00 0.10 0.49 -0.51 4.44 4.52 2gt3A17 PRO 16 HB3 0.01 0.01 0.13 -0.04 2.02 2.14 2gt3A17 PRO 16 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 2gt3A17 PRO 16 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 2gt3A17 PRO 16 HB2 -0.01 -0.03 0.25 -0.04 2.28 2.45 2gt3A17 PRO 16 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2gt3A17 PRO 16 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 2gt3A17 GLY 17 H -0.03 0.56 -0.27 -0.55 8.43 8.15 2gt3A17 GLY 17 HA2 -0.08 0.12 0.26 -0.51 4.01 3.81 2gt3A17 GLY 17 HA3 -0.07 0.00 0.30 -0.51 4.01 3.74 2gt3A17 ARG 18 H -0.08 0.39 0.16 -0.55 8.46 8.38 2gt3A17 ARG 18 HA -0.03 0.15 0.61 -0.75 4.34 4.32 2gt3A17 ARG 18 HB3 -0.03 -0.01 -0.17 -0.04 1.80 1.54 2gt3A17 ARG 18 HG3 -0.03 -0.09 -0.11 -0.04 1.67 1.40 2gt3A17 ARG 18 HD3 -0.02 0.12 0.08 -0.04 3.22 3.35 2gt3A17 ARG 18 HB2 -0.05 -0.03 -0.15 -0.04 1.90 1.63 2gt3A17 ARG 18 HG2 -0.03 0.24 -0.30 -0.04 1.67 1.53 2gt3A17 ARG 18 HD2 -0.02 -0.15 0.13 -0.04 3.22 3.14 2gt3A17 ASN 19 H -0.02 0.16 0.07 -0.55 8.53 8.19 2gt3A17 ASN 19 HA -0.02 0.08 0.48 -0.75 4.76 4.55 2gt3A17 ASN 19 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 2gt3A17 ASN 19 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 2gt3A17 ASN 19 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2gt3A17 ASN 19 HB2 -0.01 -0.01 0.20 -0.04 2.88 3.01 2gt3A17 THR 20 H -0.02 0.39 0.15 -0.55 8.28 8.25 2gt3A17 THR 20 HA 0.00 0.14 0.66 -0.75 4.39 4.43 2gt3A17 THR 20 HB -0.01 0.02 -0.31 -0.04 4.32 3.98 2gt3A17 THR 20 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 2gt3A17 PRO 21 HA 0.06 0.08 0.58 -0.51 4.44 4.65 2gt3A17 PRO 21 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2gt3A17 PRO 21 HG3 0.01 0.03 0.02 -0.04 2.03 2.06 2gt3A17 PRO 21 HD3 0.01 0.13 -0.05 -0.04 3.65 3.70 2gt3A17 PRO 21 HB2 0.03 0.02 -0.07 -0.04 2.28 2.22 2gt3A17 PRO 21 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 2gt3A17 PRO 21 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 2gt3A17 MET 22 H 0.10 0.17 0.18 -0.55 8.47 8.37 2gt3A17 MET 22 HA 0.06 0.20 1.00 -0.75 4.52 5.03 2gt3A17 MET 22 HB3 0.17 0.01 0.12 -0.04 2.03 2.29 2gt3A17 MET 22 HG3 0.09 0.01 0.03 -0.04 2.56 2.65 2gt3A17 MET 22 HE3 0.18 0.09 0.07 -0.04 2.10 2.40 2gt3A17 MET 22 HB2 0.11 0.04 -0.01 -0.04 2.15 2.25 2gt3A17 MET 22 HG2 0.14 0.15 -0.16 -0.04 2.63 2.73 2gt3A17 PRO 23 HA -0.00 0.09 0.52 -0.51 4.44 4.54 2gt3A17 PRO 23 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 2gt3A17 PRO 23 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2gt3A17 PRO 23 HD3 0.03 0.31 0.20 -0.04 3.65 4.15 2gt3A17 PRO 23 HB2 -0.00 0.03 -0.05 -0.04 2.28 2.21 2gt3A17 PRO 23 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 2gt3A17 PRO 23 HD2 0.04 0.01 0.22 -0.04 3.68 3.91 2gt3A17 VAL 24 H -0.05 0.18 0.18 -0.55 8.24 8.00 2gt3A17 VAL 24 HA -0.01 0.18 0.92 -0.75 4.13 4.46 2gt3A17 VAL 24 HB -0.20 -0.03 0.08 -0.04 2.12 1.93 2gt3A17 VAL 24 HG13 -0.37 -0.01 -0.04 -0.04 0.97 0.51 2gt3A17 VAL 24 HG23 -0.25 0.04 -0.11 -0.04 0.95 0.59 2gt3A17 ALA 25 H -0.01 0.11 0.12 -0.55 8.40 8.07 2gt3A17 ALA 25 HA -0.03 0.03 0.41 -0.75 4.34 4.00 2gt3A17 ALA 25 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2gt3A17 THR 26 H -0.03 0.11 0.21 -0.55 8.28 8.02 2gt3A17 THR 26 HA -0.04 0.10 0.64 -0.75 4.39 4.35 2gt3A17 THR 26 HB -0.03 0.01 0.14 -0.04 4.32 4.40 2gt3A17 THR 26 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 2gt3A17 LEU 27 H -0.02 0.12 0.04 -0.55 8.37 7.96 2gt3A17 LEU 27 HA 0.02 0.24 0.60 -0.75 4.35 4.45 2gt3A17 LEU 27 HB3 0.01 0.13 -0.57 -0.04 1.64 1.18 2gt3A17 LEU 27 HG -0.02 -0.28 -0.62 -0.04 1.64 0.68 2gt3A17 LEU 27 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.84 2gt3A17 LEU 27 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.64 2gt3A17 LEU 27 HB2 -0.01 0.04 -0.11 -0.04 1.64 1.52 2gt3A17 HIS 28 H 0.12 0.56 0.01 -0.55 8.41 8.57 2gt3A17 HIS 28 HA -0.06 0.10 0.35 -0.75 4.63 4.27 2gt3A17 HIS 28 HB3 -0.07 -0.28 0.03 -0.04 3.20 2.83 2gt3A17 HIS 28 HD2 -0.01 0.17 0.24 -0.04 6.97 7.33 2gt3A17 HIS 28 HE1 -0.80 0.16 0.14 -0.04 7.75 7.20 2gt3A17 HIS 28 HB2 -0.01 0.22 0.07 -0.04 3.26 3.50 2gt3A17 ALA 29 H -1.51 0.08 0.16 -0.55 8.40 6.58 2gt3A17 ALA 29 HA -0.44 0.19 0.50 -0.75 4.34 3.83 2gt3A17 ALA 29 HB3 -1.55 0.03 0.11 -0.04 1.41 -0.03 2gt3A17 VAL 30 H -0.34 -0.02 0.11 -0.55 8.24 7.44 2gt3A17 VAL 30 HA -0.10 0.26 0.69 -0.75 4.13 4.23 2gt3A17 VAL 30 HB -0.32 -0.03 0.09 -0.04 2.12 1.81 2gt3A17 VAL 30 HG13 0.00 0.03 -0.03 -0.04 0.97 0.93 2gt3A17 VAL 30 HG23 -0.58 -0.00 -0.04 -0.04 0.95 0.29 2gt3A17 ASN 31 H 0.13 -0.05 0.06 -0.55 8.53 8.12 2gt3A17 ASN 31 HA -0.19 0.16 0.35 -0.75 4.76 4.33 2gt3A17 ASN 31 HB3 -0.20 -0.21 0.01 -0.04 2.79 2.34 2gt3A17 ASN 31 HD21 -0.56 -0.17 0.07 -0.04 7.03 6.33 2gt3A17 ASN 31 HD22 -0.74 -0.01 0.14 -0.04 7.74 7.09 2gt3A17 ASN 31 HB2 -1.21 -0.13 0.22 -0.04 2.88 1.71 2gt3A17 GLY 32 H 0.12 -0.11 -0.92 -0.55 8.43 6.98 2gt3A17 GLY 32 HA2 0.02 0.33 0.05 -0.51 4.01 3.91 2gt3A17 GLY 32 HA3 0.03 0.11 0.15 -0.51 4.01 3.79 2gt3A17 HIS 33 H 0.15 -0.12 -0.64 -0.55 8.41 7.25 2gt3A17 HIS 33 HA -0.01 0.22 0.76 -0.75 4.63 4.85 2gt3A17 HIS 33 HB3 -0.00 0.08 -0.03 -0.04 3.20 3.21 2gt3A17 HIS 33 HD2 -0.08 0.24 -0.11 -0.04 6.97 6.97 2gt3A17 HIS 33 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 2gt3A17 HIS 33 HB2 -0.12 -0.02 -0.04 -0.04 3.26 3.04 2gt3A17 SER 34 H -0.01 0.12 0.10 -0.55 8.46 8.12 2gt3A17 SER 34 HA 0.01 0.15 0.46 -0.75 4.49 4.36 2gt3A17 SER 34 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.98 2gt3A17 SER 34 HB2 0.02 -0.14 0.05 -0.04 3.95 3.83 2gt3A17 MET 35 H 0.03 0.26 0.09 -0.55 8.47 8.30 2gt3A17 MET 35 HA 0.13 0.11 0.44 -0.75 4.52 4.45 2gt3A17 MET 35 HB3 0.04 -0.01 -0.17 -0.04 2.03 1.85 2gt3A17 MET 35 HG3 0.03 0.02 -0.42 -0.04 2.56 2.14 2gt3A17 MET 35 HE3 0.16 -0.05 0.03 -0.04 2.10 2.20 2gt3A17 MET 35 HB2 0.01 0.10 -0.19 -0.04 2.15 2.03 2gt3A17 MET 35 HG2 0.10 -0.01 -0.38 -0.04 2.63 2.30 2gt3A17 THR 36 H -0.03 0.09 0.02 -0.55 8.28 7.81 2gt3A17 THR 36 HA -0.04 0.09 0.40 -0.75 4.39 4.09 2gt3A17 THR 36 HB -0.08 0.01 -0.02 -0.04 4.32 4.19 2gt3A17 THR 36 HG23 -0.20 0.02 0.00 -0.04 1.22 1.00 2gt3A17 ASN 37 H 0.00 -0.02 -0.13 -0.55 8.53 7.83 2gt3A17 ASN 37 HA 0.01 0.02 0.34 -0.75 4.76 4.38 2gt3A17 ASN 37 HB3 0.02 0.04 -0.17 -0.04 2.79 2.64 2gt3A17 ASN 37 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 2gt3A17 ASN 37 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.67 2gt3A17 ASN 37 HB2 0.00 -0.08 0.06 -0.04 2.88 2.83 2gt3A17 VAL 38 H 0.01 0.09 0.14 -0.55 8.24 7.93 2gt3A17 VAL 38 HA 0.05 0.27 0.76 -0.75 4.13 4.46 2gt3A17 VAL 38 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 2gt3A17 VAL 38 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.63 2gt3A17 VAL 38 HG23 0.05 0.04 -0.14 -0.04 0.95 0.85 2gt3A17 PRO 39 HA -0.02 0.04 0.52 -0.51 4.44 4.47 2gt3A17 PRO 39 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2gt3A17 PRO 39 HG3 -0.02 0.07 0.01 -0.04 2.03 2.04 2gt3A17 PRO 39 HD3 0.09 0.32 0.16 -0.04 3.65 4.18 2gt3A17 PRO 39 HB2 -0.26 0.09 -0.05 -0.04 2.28 2.01 2gt3A17 PRO 39 HG2 -0.54 -0.02 -0.02 -0.04 2.03 1.41 2gt3A17 PRO 39 HD2 -0.04 0.05 0.09 -0.04 3.68 3.74 2gt3A17 ASP 40 H -0.04 0.10 0.17 -0.55 8.40 8.08 2gt3A17 ASP 40 HA -0.05 0.10 0.47 -0.75 4.63 4.40 2gt3A17 ASP 40 HB3 -0.03 0.01 0.03 -0.04 2.70 2.67 2gt3A17 ASP 40 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 2gt3A17 GLY 41 H -0.05 0.17 0.21 -0.55 8.43 8.21 2gt3A17 GLY 41 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.82 2gt3A17 GLY 41 HA3 -0.06 0.12 0.64 -0.51 4.01 4.20 2gt3A17 MET 42 H -0.12 0.31 -0.34 -0.55 8.47 7.77 2gt3A17 MET 42 HA -0.17 0.17 1.02 -0.75 4.52 4.78 2gt3A17 MET 42 HB3 -0.21 -0.01 -0.01 -0.04 2.03 1.76 2gt3A17 MET 42 HG3 -0.43 0.00 -0.24 -0.04 2.56 1.86 2gt3A17 MET 42 HE3 -0.52 -0.00 -0.07 -0.04 2.10 1.47 2gt3A17 MET 42 HB2 -0.19 0.15 -0.05 -0.04 2.15 2.02 2gt3A17 MET 42 HG2 -0.25 -0.08 -0.45 -0.04 2.63 1.81 2gt3A17 GLU 43 H -0.33 0.55 0.38 -0.55 8.60 8.65 2gt3A17 GLU 43 HA -0.13 0.16 0.78 -0.75 4.29 4.35 2gt3A17 GLU 43 HB3 -0.21 0.03 0.07 -0.04 1.99 1.84 2gt3A17 GLU 43 HG3 -0.09 0.22 0.16 -0.04 2.34 2.59 2gt3A17 GLU 43 HB2 -0.35 -0.01 -0.01 -0.04 2.09 1.67 2gt3A17 GLU 43 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.23 2gt3A17 ILE 44 H -0.07 0.14 0.21 -0.55 8.25 7.98 2gt3A17 ILE 44 HA -0.06 0.35 1.03 -0.75 4.18 4.75 2gt3A17 ILE 44 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 2gt3A17 ILE 44 HG13 0.01 -0.05 -0.36 -0.04 1.21 0.77 2gt3A17 ILE 44 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.63 2gt3A17 ILE 44 HD13 0.11 0.03 -0.11 -0.04 0.88 0.87 2gt3A17 ILE 44 HG12 0.05 0.02 -0.20 -0.04 1.49 1.31 2gt3A17 ALA 45 H -0.07 0.41 0.34 -0.55 8.40 8.53 2gt3A17 ALA 45 HA -0.20 0.11 0.94 -0.75 4.34 4.44 2gt3A17 ALA 45 HB3 -0.09 0.02 -0.00 -0.04 1.41 1.30 2gt3A17 ILE 46 H -0.39 0.43 0.23 -0.55 8.25 7.97 2gt3A17 ILE 46 HA -0.40 0.38 1.09 -0.75 4.18 4.50 2gt3A17 ILE 46 HB -0.10 0.15 0.19 -0.04 1.89 2.09 2gt3A17 ILE 46 HG13 -0.48 -0.12 -0.33 -0.04 1.21 0.24 2gt3A17 ILE 46 HG23 -0.28 -0.02 -0.22 -0.04 0.93 0.37 2gt3A17 ILE 46 HD13 0.10 0.04 -0.06 -0.04 0.88 0.92 2gt3A17 ILE 46 HG12 -1.18 -0.01 -0.17 -0.04 1.49 0.09 2gt3A17 PHE 47 H -0.05 0.51 0.35 -0.55 8.34 8.59 2gt3A17 PHE 47 HA 0.13 0.11 0.89 -0.75 4.62 4.99 2gt3A17 PHE 47 HB3 -0.24 0.09 -0.05 -0.04 3.06 2.82 2gt3A17 PHE 47 HD2 -0.05 -0.03 0.04 -0.04 7.28 7.21 2gt3A17 PHE 47 HE2 0.17 -0.04 -0.15 -0.04 7.38 7.32 2gt3A17 PHE 47 HZ 0.19 -0.07 -0.10 -0.04 7.32 7.30 2gt3A17 PHE 47 HB2 -0.10 -0.01 -0.03 -0.04 3.15 2.98 2gt3A17 ALA 48 H 0.20 0.87 0.32 -0.55 8.40 9.25 2gt3A17 ALA 48 HA 0.09 0.17 1.12 -0.75 4.34 4.97 2gt3A17 ALA 48 HB3 0.21 -0.03 0.02 -0.04 1.41 1.57 2gt3A17 MET 49 H -0.01 0.14 0.14 -0.55 8.47 8.20 2gt3A17 MET 49 HA -0.05 0.27 0.95 -0.75 4.52 4.94 2gt3A17 MET 49 HB3 -0.13 -0.04 -0.09 -0.04 2.03 1.73 2gt3A17 MET 49 HG3 -0.15 -0.05 -0.09 -0.04 2.56 2.22 2gt3A17 MET 49 HE3 0.31 -0.06 -0.16 -0.04 2.10 2.15 2gt3A17 MET 49 HB2 -0.04 -0.06 -0.16 -0.04 2.15 1.85 2gt3A17 MET 49 HG2 -0.00 0.02 0.14 -0.04 2.63 2.75 2gt3A17 GLY 50 H -0.06 0.17 0.08 -0.55 8.43 8.08 2gt3A17 GLY 50 HA2 -0.27 0.07 0.34 -0.51 4.01 3.64 2gt3A17 GLY 50 HA3 -0.40 0.13 0.65 -0.51 4.01 3.88 2gt3A17 CYS 51 H -0.79 0.21 0.14 -0.55 8.50 7.52 2gt3A17 CYS 51 HA -0.58 -0.01 0.39 -0.75 4.58 3.63 2gt3A17 CYS 51 HB3 -0.27 -0.01 0.16 -0.04 2.97 2.80 2gt3A17 CYS 51 HB2 -0.47 0.14 0.19 -0.04 2.97 2.79 2gt3A17 PHE 52 H -0.23 0.15 0.24 -0.55 8.34 7.95 2gt3A17 PHE 52 HA -0.14 0.15 0.55 -0.75 4.62 4.42 2gt3A17 PHE 52 HB3 -0.12 0.18 0.10 -0.04 3.06 3.18 2gt3A17 PHE 52 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.22 2gt3A17 PHE 52 HE2 0.15 0.16 -0.11 -0.04 7.38 7.53 2gt3A17 PHE 52 HZ 0.31 0.00 -0.05 -0.04 7.32 7.55 2gt3A17 PHE 52 HB2 -0.00 -0.02 0.15 -0.04 3.15 3.23 2gt3A17 TRP 53 H -0.46 0.05 -0.30 -0.55 7.97 6.72 2gt3A17 TRP 53 HA -0.11 -0.00 0.54 -0.75 4.62 4.30 2gt3A17 TRP 53 HB3 0.00 0.13 0.05 -0.04 3.23 3.37 2gt3A17 TRP 53 HD1 -1.10 -0.06 -0.09 -0.04 7.22 5.92 2gt3A17 TRP 53 HE1 -0.19 0.05 0.03 -0.04 10.20 10.05 2gt3A17 TRP 53 HE3 -0.13 -0.02 0.07 -0.04 7.59 7.47 2gt3A17 TRP 53 HZ2 -0.56 0.01 0.00 -0.04 7.44 6.85 2gt3A17 TRP 53 HZ3 -0.14 0.03 0.03 -0.04 7.13 7.01 2gt3A17 TRP 53 HH2 -0.36 0.04 0.00 -0.04 7.19 6.83 2gt3A17 TRP 53 HB2 -0.28 -0.02 0.15 -0.04 3.23 3.04 2gt3A17 GLY 54 H 0.05 0.09 -0.04 -0.55 8.43 7.97 2gt3A17 GLY 54 HA2 -0.01 0.17 0.51 -0.51 4.01 4.17 2gt3A17 GLY 54 HA3 0.00 0.11 0.24 -0.51 4.01 3.86 2gt3A17 VAL 55 H -0.15 0.28 -0.18 -0.55 8.24 7.64 2gt3A17 VAL 55 HA -0.42 0.14 0.31 -0.75 4.13 3.41 2gt3A17 VAL 55 HB -0.27 -0.09 0.09 -0.04 2.12 1.81 2gt3A17 VAL 55 HG13 -1.09 -0.00 -0.21 -0.04 0.97 -0.38 2gt3A17 VAL 55 HG23 -0.19 -0.03 -0.16 -0.04 0.95 0.53 2gt3A17 GLU 56 H -0.08 0.22 -0.32 -0.55 8.60 7.87 2gt3A17 GLU 56 HA 0.06 0.05 0.31 -0.75 4.29 3.95 2gt3A17 GLU 56 HB3 0.40 0.08 0.14 -0.04 1.99 2.57 2gt3A17 GLU 56 HG3 0.37 0.03 0.03 -0.04 2.34 2.73 2gt3A17 GLU 56 HB2 0.27 0.00 0.19 -0.04 2.09 2.52 2gt3A17 GLU 56 HG2 0.61 -0.03 -0.06 -0.04 2.34 2.82 2gt3A17 ARG 57 H -0.06 0.21 -0.71 -0.55 8.46 7.34 2gt3A17 ARG 57 HA -1.58 -0.03 0.33 -0.75 4.34 2.31 2gt3A17 ARG 57 HB3 -0.26 0.19 0.21 -0.04 1.80 1.91 2gt3A17 ARG 57 HG3 -0.98 -0.05 -0.22 -0.04 1.67 0.38 2gt3A17 ARG 57 HD3 -0.19 -0.03 -0.08 -0.04 3.22 2.88 2gt3A17 ARG 57 HB2 -0.32 0.03 0.12 -0.04 1.90 1.69 2gt3A17 ARG 57 HG2 -0.35 0.03 -0.12 -0.04 1.67 1.20 2gt3A17 ARG 57 HD2 -0.69 -0.04 -0.13 -0.04 3.22 2.32 2gt3A17 LEU 58 H -0.20 0.65 -0.04 -0.55 8.37 8.23 2gt3A17 LEU 58 HA -0.12 0.05 0.30 -0.75 4.35 3.82 2gt3A17 LEU 58 HB3 -0.03 0.11 0.11 -0.04 1.64 1.79 2gt3A17 LEU 58 HG 0.42 0.02 -0.52 -0.04 1.64 1.51 2gt3A17 LEU 58 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.94 2gt3A17 LEU 58 HD23 0.31 -0.01 -0.10 -0.04 0.89 1.06 2gt3A17 LEU 58 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.60 2gt3A17 PHE 59 H 0.15 0.38 -0.50 -0.55 8.34 7.81 2gt3A17 PHE 59 HA 0.17 0.05 0.39 -0.75 4.62 4.47 2gt3A17 PHE 59 HB3 0.23 -0.08 -0.09 -0.04 3.06 3.09 2gt3A17 PHE 59 HD2 0.18 -0.07 -0.25 -0.04 7.28 7.10 2gt3A17 PHE 59 HE2 0.13 0.01 -0.16 -0.04 7.38 7.32 2gt3A17 PHE 59 HZ -0.60 0.01 -0.16 -0.04 7.32 6.53 2gt3A17 PHE 59 HB2 0.20 0.01 0.17 -0.04 3.15 3.48 2gt3A17 TRP 60 H 0.39 1.08 0.14 -0.55 7.97 9.03 2gt3A17 TRP 60 HA 0.14 0.00 0.40 -0.75 4.62 4.41 2gt3A17 TRP 60 HB3 0.21 0.11 0.15 -0.04 3.23 3.66 2gt3A17 TRP 60 HD1 0.06 0.05 -0.62 -0.04 7.22 6.66 2gt3A17 TRP 60 HE1 0.07 0.01 -0.11 -0.04 10.20 10.14 2gt3A17 TRP 60 HE3 0.16 -0.02 -0.32 -0.04 7.59 7.36 2gt3A17 TRP 60 HZ2 0.08 0.08 -0.10 -0.04 7.44 7.46 2gt3A17 TRP 60 HZ3 0.11 -0.17 -0.14 -0.04 7.13 6.89 2gt3A17 TRP 60 HH2 0.06 0.05 -0.74 -0.04 7.19 6.51 2gt3A17 TRP 60 HB2 0.18 -0.16 0.08 -0.04 3.23 3.29 2gt3A17 GLN 61 H -0.46 0.83 -0.18 -0.55 8.47 8.12 2gt3A17 GLN 61 HA 0.02 0.01 0.44 -0.75 4.36 4.08 2gt3A17 GLN 61 HB3 -0.17 -0.09 0.07 -0.04 2.02 1.79 2gt3A17 GLN 61 HG3 -1.87 0.03 0.02 -0.04 2.39 0.54 2gt3A17 GLN 61 HE21 0.23 -0.02 -0.05 -0.04 6.97 7.09 2gt3A17 GLN 61 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2gt3A17 GLN 61 HB2 -0.38 0.07 0.00 -0.04 2.15 1.80 2gt3A17 GLN 61 HG2 -0.41 -0.06 -0.05 -0.04 2.40 1.83 2gt3A17 LEU 62 H 0.11 0.19 -1.13 -0.55 8.37 6.99 2gt3A17 LEU 62 HA 0.04 0.07 0.58 -0.75 4.35 4.28 2gt3A17 LEU 62 HB3 0.08 -0.17 -0.07 -0.04 1.64 1.45 2gt3A17 LEU 62 HG 0.04 0.01 0.03 -0.04 1.64 1.68 2gt3A17 LEU 62 HD13 0.10 -0.06 -0.09 -0.04 0.93 0.84 2gt3A17 LEU 62 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 2gt3A17 LEU 62 HB2 0.15 0.14 0.29 -0.04 1.64 2.19 2gt3A17 PRO 63 HA 0.05 0.07 0.55 -0.51 4.44 4.60 2gt3A17 PRO 63 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2gt3A17 PRO 63 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2gt3A17 PRO 63 HD3 0.02 0.25 0.27 -0.04 3.65 4.15 2gt3A17 PRO 63 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 2gt3A17 PRO 63 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 2gt3A17 PRO 63 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 2gt3A17 GLY 64 H 0.07 0.25 0.22 -0.55 8.43 8.42 2gt3A17 GLY 64 HA2 0.09 -0.05 0.29 -0.51 4.01 3.83 2gt3A17 GLY 64 HA3 0.06 0.15 0.80 -0.51 4.01 4.51 2gt3A17 VAL 65 H 0.11 0.46 0.05 -0.55 8.24 8.31 2gt3A17 VAL 65 HA 0.22 0.10 0.91 -0.75 4.13 4.60 2gt3A17 VAL 65 HB 0.17 0.35 0.21 -0.04 2.12 2.81 2gt3A17 VAL 65 HG13 0.22 -0.03 -0.23 -0.04 0.97 0.89 2gt3A17 VAL 65 HG23 0.17 -0.02 -0.19 -0.04 0.95 0.87 2gt3A17 TYR 66 H 0.26 0.48 0.43 -0.55 8.29 8.91 2gt3A17 TYR 66 HA -0.04 0.04 0.50 -0.75 4.56 4.31 2gt3A17 TYR 66 HB3 0.01 0.01 0.00 -0.04 2.98 2.96 2gt3A17 TYR 66 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 2gt3A17 TYR 66 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.84 2gt3A17 TYR 66 HB2 0.02 -0.04 0.03 -0.04 3.06 3.03 2gt3A17 SER 67 H 0.17 0.40 0.24 -0.55 8.46 8.73 2gt3A17 SER 67 HA -0.17 0.07 0.47 -0.75 4.49 4.10 2gt3A17 SER 67 HB3 0.16 -0.03 0.08 -0.04 3.93 4.10 2gt3A17 SER 67 HB2 0.15 0.03 -0.13 -0.04 3.95 3.96 2gt3A17 THR 68 H 0.35 0.15 0.25 -0.55 8.28 8.48 2gt3A17 THR 68 HA 0.18 0.25 0.92 -0.75 4.39 4.98 2gt3A17 THR 68 HB 0.29 0.07 0.21 -0.04 4.32 4.85 2gt3A17 THR 68 HG23 0.33 0.01 -0.21 -0.04 1.22 1.31 2gt3A17 ALA 69 H 0.07 0.65 0.46 -0.55 8.40 9.04 2gt3A17 ALA 69 HA 0.08 0.10 0.80 -0.75 4.34 4.57 2gt3A17 ALA 69 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 2gt3A17 ALA 70 H -0.05 0.22 0.27 -0.55 8.40 8.30 2gt3A17 ALA 70 HA -0.22 0.25 1.18 -0.75 4.34 4.80 2gt3A17 ALA 70 HB3 -0.32 -0.00 0.09 -0.04 1.41 1.14 2gt3A17 GLY 71 H -0.45 0.66 0.42 -0.55 8.43 8.52 2gt3A17 GLY 71 HA2 -0.39 -0.03 0.46 -0.51 4.01 3.53 2gt3A17 GLY 71 HA3 -0.17 0.20 0.37 -0.51 4.01 3.89 2gt3A17 TYR 72 H 0.12 0.47 0.24 -0.55 8.29 8.57 2gt3A17 TYR 72 HA 0.02 0.28 1.04 -0.75 4.56 5.14 2gt3A17 TYR 72 HB3 0.04 -0.02 -0.06 -0.04 2.98 2.90 2gt3A17 TYR 72 HD2 0.02 0.14 -0.22 -0.04 7.15 7.04 2gt3A17 TYR 72 HE2 0.06 -0.05 -0.13 -0.04 6.85 6.69 2gt3A17 TYR 72 HB2 -0.08 0.03 -0.04 -0.04 3.06 2.92 2gt3A17 THR 73 H 0.25 0.55 0.29 -0.55 8.28 8.83 2gt3A17 THR 73 HA 0.56 0.12 0.38 -0.75 4.39 4.70 2gt3A17 THR 73 HB 0.11 0.01 -0.58 -0.04 4.32 3.82 2gt3A17 THR 73 HG23 -0.34 0.01 -0.28 -0.04 1.22 0.57 2gt3A17 GLY 74 H -0.00 0.25 0.02 -0.55 8.43 8.15 2gt3A17 GLY 74 HA2 0.00 0.05 0.31 -0.51 4.01 3.87 2gt3A17 GLY 74 HA3 0.02 0.15 0.73 -0.51 4.01 4.40 2gt3A17 GLY 75 H -0.78 -0.15 -0.57 -0.55 8.43 6.38 2gt3A17 GLY 75 HA2 -0.22 0.24 0.17 -0.51 4.01 3.69 2gt3A17 GLY 75 HA3 -0.80 -0.11 -0.32 -0.51 4.01 2.27 2gt3A17 TYR 76 H 0.04 0.28 0.18 -0.55 8.29 8.24 2gt3A17 TYR 76 HA -0.03 0.17 0.77 -0.75 4.56 4.71 2gt3A17 TYR 76 HB3 -0.00 0.12 0.06 -0.04 2.98 3.12 2gt3A17 TYR 76 HD2 -0.00 0.14 -0.05 -0.04 7.15 7.19 2gt3A17 TYR 76 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2gt3A17 TYR 76 HB2 -0.04 -0.07 0.07 -0.04 3.06 2.98 2gt3A17 THR 77 H 0.18 0.17 0.15 -0.55 8.28 8.23 2gt3A17 THR 77 HA 0.01 0.17 0.44 -0.75 4.39 4.26 2gt3A17 THR 77 HB 0.15 -0.23 0.17 -0.04 4.32 4.37 2gt3A17 THR 77 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 2gt3A17 PRO 78 HA -0.10 0.08 0.50 -0.51 4.44 4.41 2gt3A17 PRO 78 HB3 -0.06 0.04 0.09 -0.04 2.02 2.04 2gt3A17 PRO 78 HG3 -0.12 0.05 0.02 -0.04 2.03 1.94 2gt3A17 PRO 78 HD3 -0.12 0.24 0.19 -0.04 3.65 3.92 2gt3A17 PRO 78 HB2 -0.09 -0.01 -0.03 -0.04 2.28 2.12 2gt3A17 PRO 78 HG2 -0.08 -0.01 -0.02 -0.04 2.03 1.88 2gt3A17 PRO 78 HD2 -0.07 -0.02 0.21 -0.04 3.68 3.76 2gt3A17 ASN 79 H -0.76 0.12 0.14 -0.55 8.53 7.48 2gt3A17 ASN 79 HA -1.72 0.02 0.39 -0.75 4.76 2.70 2gt3A17 ASN 79 HB3 -0.22 0.08 0.25 -0.04 2.79 2.86 2gt3A17 ASN 79 HD21 0.26 -0.05 0.02 -0.04 7.03 7.22 2gt3A17 ASN 79 HD22 0.06 0.08 0.07 -0.04 7.74 7.91 2gt3A17 ASN 79 HB2 -0.22 0.06 -0.15 -0.04 2.88 2.54 2gt3A17 PRO 80 HA -0.26 0.08 0.41 -0.51 4.44 4.16 2gt3A17 PRO 80 HB3 -0.55 0.04 -0.08 -0.04 2.02 1.39 2gt3A17 PRO 80 HG3 -1.38 0.11 -0.10 -0.04 2.03 0.63 2gt3A17 PRO 80 HD3 -0.64 0.08 0.06 -0.04 3.65 3.11 2gt3A17 PRO 80 HB2 -0.44 -0.07 -0.14 -0.04 2.28 1.59 2gt3A17 PRO 80 HG2 -0.32 -0.03 -0.03 -0.04 2.03 1.60 2gt3A17 PRO 80 HD2 -0.77 0.06 0.17 -0.04 3.68 3.09 2gt3A17 THR 81 H -0.21 0.08 0.16 -0.55 8.28 7.76 2gt3A17 THR 81 HA 0.00 0.30 0.87 -0.75 4.39 4.82 2gt3A17 THR 81 HB -0.06 -0.09 0.03 -0.04 4.32 4.15 2gt3A17 THR 81 HG23 0.09 -0.03 0.07 -0.04 1.22 1.31 2gt3A17 TYR 82 H 0.22 0.23 0.15 -0.55 8.29 8.35 2gt3A17 TYR 82 HA -0.19 0.12 0.38 -0.75 4.56 4.11 2gt3A17 TYR 82 HB3 0.13 -0.02 0.20 -0.04 2.98 3.25 2gt3A17 TYR 82 HD2 0.07 -0.03 -0.01 -0.04 7.15 7.14 2gt3A17 TYR 82 HE2 0.00 0.04 -0.05 -0.04 6.85 6.81 2gt3A17 TYR 82 HB2 0.18 0.02 0.13 -0.04 3.06 3.36 2gt3A17 ARG 83 H 0.03 0.13 -0.07 -0.55 8.46 8.00 2gt3A17 ARG 83 HA -0.56 0.12 0.35 -0.75 4.34 3.49 2gt3A17 ARG 83 HB3 -0.05 0.01 -0.02 -0.04 1.80 1.70 2gt3A17 ARG 83 HG3 -0.09 0.02 0.03 -0.04 1.67 1.59 2gt3A17 ARG 83 HD3 -0.04 0.02 -0.10 -0.04 3.22 3.06 2gt3A17 ARG 83 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 2gt3A17 ARG 83 HG2 -0.12 0.01 -0.06 -0.04 1.67 1.46 2gt3A17 ARG 83 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2gt3A17 GLU 84 H -0.18 0.00 -0.61 -0.55 8.60 7.26 2gt3A17 GLU 84 HA -0.13 0.14 0.41 -0.75 4.29 3.95 2gt3A17 GLU 84 HB3 -0.19 0.02 -0.01 -0.04 1.99 1.77 2gt3A17 GLU 84 HG3 -0.09 0.02 -0.04 -0.04 2.34 2.19 2gt3A17 GLU 84 HB2 -0.16 -0.15 0.13 -0.04 2.09 1.87 2gt3A17 GLU 84 HG2 -0.09 0.02 -0.09 -0.04 2.34 2.14 2gt3A17 VAL 85 H -0.38 0.61 0.00 -0.55 8.24 7.92 2gt3A17 VAL 85 HA -0.16 -0.06 0.40 -0.75 4.13 3.55 2gt3A17 VAL 85 HB -0.45 0.06 0.09 -0.04 2.12 1.78 2gt3A17 VAL 85 HG13 0.05 0.02 -0.15 -0.04 0.97 0.84 2gt3A17 VAL 85 HG23 -1.06 -0.04 -0.13 -0.04 0.95 -0.32 2gt3A17 CYS 86 H -0.33 0.60 -0.13 -0.55 8.50 8.09 2gt3A17 CYS 86 HA -0.15 -0.01 0.26 -0.75 4.58 3.92 2gt3A17 CYS 86 HB3 -0.29 0.09 0.01 -0.04 2.97 2.73 2gt3A17 CYS 86 HB2 -0.59 0.04 0.08 -0.04 2.97 2.46 2gt3A17 SER 87 H -0.16 0.21 -0.56 -0.55 8.46 7.41 2gt3A17 SER 87 HA -0.08 -0.02 0.50 -0.75 4.49 4.13 2gt3A17 SER 87 HB3 -0.08 -0.12 0.10 -0.04 3.93 3.79 2gt3A17 SER 87 HB2 -0.11 0.10 0.18 -0.04 3.95 4.08 2gt3A17 GLY 88 H -0.09 0.20 -0.12 -0.55 8.43 7.87 2gt3A17 GLY 88 HA2 -0.03 -0.12 0.37 -0.51 4.01 3.72 2gt3A17 GLY 88 HA3 -0.02 0.30 0.50 -0.51 4.01 4.28 2gt3A17 ASP 89 H -0.05 0.23 -0.14 -0.55 8.40 7.89 2gt3A17 ASP 89 HA -0.00 0.25 0.70 -0.75 4.63 4.82 2gt3A17 ASP 89 HB3 -0.02 -0.01 0.19 -0.04 2.70 2.82 2gt3A17 ASP 89 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.65 2gt3A17 THR 90 H 0.00 -0.01 -0.44 -0.55 8.28 7.28 2gt3A17 THR 90 HA 0.06 0.26 0.96 -0.75 4.39 4.92 2gt3A17 THR 90 HB 0.12 0.09 -0.02 -0.04 4.32 4.47 2gt3A17 THR 90 HG23 -0.09 -0.00 -0.45 -0.04 1.22 0.64 2gt3A17 GLY 91 H 0.03 0.08 -0.05 -0.55 8.43 7.95 2gt3A17 GLY 91 HA2 0.01 0.11 0.24 -0.51 4.01 3.86 2gt3A17 GLY 91 HA3 -0.00 0.13 0.53 -0.51 4.01 4.16 2gt3A17 HIS 92 H 0.18 -0.09 -0.38 -0.55 8.41 7.58 2gt3A17 HIS 92 HA 0.07 0.04 0.33 -0.75 4.63 4.31 2gt3A17 HIS 92 HB3 0.13 0.02 -0.09 -0.04 3.20 3.22 2gt3A17 HIS 92 HD2 -0.01 -0.08 -0.22 -0.04 6.97 6.62 2gt3A17 HIS 92 HE1 0.07 0.07 -0.24 -0.04 7.75 7.61 2gt3A17 HIS 92 HB2 -0.01 -0.06 -0.08 -0.04 3.26 3.07 2gt3A17 ALA 93 H 0.16 0.71 0.31 -0.55 8.40 9.03 2gt3A17 ALA 93 HA 0.16 0.09 0.96 -0.75 4.34 4.80 2gt3A17 ALA 93 HB3 0.13 0.06 0.04 -0.04 1.41 1.60 2gt3A17 GLU 94 H 0.16 0.71 0.33 -0.55 8.60 9.25 2gt3A17 GLU 94 HA 0.07 0.05 0.64 -0.75 4.29 4.30 2gt3A17 GLU 94 HB3 -0.03 -0.11 0.22 -0.04 1.99 2.04 2gt3A17 GLU 94 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2gt3A17 GLU 94 HB2 0.12 0.02 0.08 -0.04 2.09 2.27 2gt3A17 GLU 94 HG2 0.08 0.17 -0.01 -0.04 2.34 2.54 2gt3A17 ALA 95 H -0.12 0.49 0.45 -0.55 8.40 8.68 2gt3A17 ALA 95 HA 0.01 0.24 0.89 -0.75 4.34 4.72 2gt3A17 ALA 95 HB3 -0.09 -0.01 -0.24 -0.04 1.41 1.03 2gt3A17 VAL 96 H -0.05 0.44 0.30 -0.55 8.24 8.38 2gt3A17 VAL 96 HA -0.20 0.06 0.88 -0.75 4.13 4.12 2gt3A17 VAL 96 HB 0.10 0.12 0.16 -0.04 2.12 2.45 2gt3A17 VAL 96 HG13 0.01 0.00 0.09 -0.04 0.97 1.04 2gt3A17 VAL 96 HG23 0.18 0.03 0.00 -0.04 0.95 1.11 2gt3A17 ARG 97 H -0.19 0.51 0.28 -0.55 8.46 8.51 2gt3A17 ARG 97 HA -0.29 0.28 0.93 -0.75 4.34 4.50 2gt3A17 ARG 97 HB3 -0.15 0.03 -0.12 -0.04 1.80 1.53 2gt3A17 ARG 97 HG3 -1.06 0.03 -0.23 -0.04 1.67 0.38 2gt3A17 ARG 97 HD3 -0.86 0.05 -0.31 -0.04 3.22 2.07 2gt3A17 ARG 97 HB2 -0.20 -0.08 0.06 -0.04 1.90 1.63 2gt3A17 ARG 97 HG2 -0.73 0.06 -0.16 -0.04 1.67 0.80 2gt3A17 ARG 97 HD2 -0.54 -0.05 -0.24 -0.04 3.22 2.35 2gt3A17 ILE 98 H -0.10 0.74 0.43 -0.55 8.25 8.77 2gt3A17 ILE 98 HA 0.17 0.17 1.12 -0.75 4.18 4.88 2gt3A17 ILE 98 HB 0.11 0.01 0.14 -0.04 1.89 2.11 2gt3A17 ILE 98 HG13 0.32 0.01 -0.39 -0.04 1.21 1.10 2gt3A17 ILE 98 HG23 0.23 0.00 -0.25 -0.04 0.93 0.87 2gt3A17 ILE 98 HD13 0.03 0.02 -0.14 -0.04 0.88 0.75 2gt3A17 ILE 98 HG12 0.23 0.01 -0.12 -0.04 1.49 1.57 2gt3A17 VAL 99 H 0.16 0.82 0.42 -0.55 8.24 9.09 2gt3A17 VAL 99 HA 0.00 0.37 1.23 -0.75 4.13 4.98 2gt3A17 VAL 99 HB 0.15 -0.21 0.27 -0.04 2.12 2.30 2gt3A17 VAL 99 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2gt3A17 VAL 99 HG23 0.10 -0.06 -0.29 -0.04 0.95 0.67 2gt3A17 TYR 100 H -0.25 0.49 0.35 -0.55 8.29 8.33 2gt3A17 TYR 100 HA 0.09 0.18 1.15 -0.75 4.56 5.23 2gt3A17 TYR 100 HB3 0.08 -0.03 -0.29 -0.04 2.98 2.69 2gt3A17 TYR 100 HD2 0.06 0.12 -0.49 -0.04 7.15 6.80 2gt3A17 TYR 100 HE2 0.10 -0.03 -0.19 -0.04 6.85 6.69 2gt3A17 TYR 100 HB2 0.05 0.10 -0.04 -0.04 3.06 3.13 2gt3A17 ASP 101 H 0.22 0.39 0.34 -0.55 8.40 8.80 2gt3A17 ASP 101 HA -0.04 0.29 1.10 -0.75 4.63 5.23 2gt3A17 ASP 101 HB3 0.06 -0.26 0.15 -0.04 2.70 2.61 2gt3A17 ASP 101 HB2 0.04 0.07 0.13 -0.04 2.71 2.90 2gt3A17 PRO 102 HA 0.20 0.36 0.64 -0.51 4.44 5.13 2gt3A17 PRO 102 HB3 0.18 -0.08 0.14 -0.04 2.02 2.21 2gt3A17 PRO 102 HG3 0.02 -0.01 0.10 -0.04 2.03 2.09 2gt3A17 PRO 102 HD3 -0.05 0.16 0.44 -0.04 3.65 4.16 2gt3A17 PRO 102 HB2 0.08 0.01 0.08 -0.04 2.28 2.41 2gt3A17 PRO 102 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 2gt3A17 PRO 102 HD2 -0.01 0.18 0.38 -0.04 3.68 4.20 2gt3A17 SER 103 H 0.05 0.01 -0.32 -0.55 8.46 7.65 2gt3A17 SER 103 HA 0.02 0.17 0.66 -0.75 4.49 4.59 2gt3A17 SER 103 HB3 0.02 -0.03 0.05 -0.04 3.93 3.92 2gt3A17 SER 103 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 2gt3A17 VAL 104 H 0.06 0.02 -0.20 -0.55 8.24 7.57 2gt3A17 VAL 104 HA 0.02 0.18 0.83 -0.75 4.13 4.42 2gt3A17 VAL 104 HB 0.08 -0.05 0.24 -0.04 2.12 2.36 2gt3A17 VAL 104 HG13 0.04 0.01 -0.11 -0.04 0.97 0.88 2gt3A17 VAL 104 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.90 2gt3A17 ILE 105 H 0.09 0.42 0.31 -0.55 8.25 8.52 2gt3A17 ILE 105 HA -0.05 0.20 0.94 -0.75 4.18 4.51 2gt3A17 ILE 105 HB -0.01 0.16 0.08 -0.04 1.89 2.07 2gt3A17 ILE 105 HG13 -0.13 -0.02 0.12 -0.04 1.21 1.15 2gt3A17 ILE 105 HG23 0.04 -0.00 -0.06 -0.04 0.93 0.87 2gt3A17 ILE 105 HD13 -0.12 0.05 -0.13 -0.04 0.88 0.64 2gt3A17 ILE 105 HG12 -0.23 0.03 0.05 -0.04 1.49 1.29 2gt3A17 SER 106 H -0.18 0.14 0.16 -0.55 8.46 8.03 2gt3A17 SER 106 HA -0.05 0.31 0.98 -0.75 4.49 4.97 2gt3A17 SER 106 HB3 -0.14 0.19 -0.04 -0.04 3.93 3.91 2gt3A17 SER 106 HB2 -0.24 -0.05 0.13 -0.04 3.95 3.74 2gt3A17 TYR 107 H 0.04 0.21 0.13 -0.55 8.29 8.12 2gt3A17 TYR 107 HA -0.39 0.15 0.35 -0.75 4.56 3.91 2gt3A17 TYR 107 HB3 0.11 0.05 0.12 -0.04 2.98 3.22 2gt3A17 TYR 107 HD2 -0.00 0.03 -0.24 -0.04 7.15 6.90 2gt3A17 TYR 107 HE2 -0.03 0.05 -0.04 -0.04 6.85 6.79 2gt3A17 TYR 107 HB2 0.09 0.03 0.05 -0.04 3.06 3.18 2gt3A17 GLU 108 H -1.36 0.09 -0.15 -0.55 8.60 6.64 2gt3A17 GLU 108 HA -0.34 0.10 0.34 -0.75 4.29 3.64 2gt3A17 GLU 108 HB3 -0.95 0.02 0.05 -0.04 1.99 1.07 2gt3A17 GLU 108 HG3 -0.43 0.01 -0.10 -0.04 2.34 1.78 2gt3A17 GLU 108 HB2 -0.44 0.10 -0.02 -0.04 2.09 1.68 2gt3A17 GLU 108 HG2 -0.72 -0.10 0.01 -0.04 2.34 1.50 2gt3A17 GLN 109 H -0.39 0.06 -0.44 -0.55 8.47 7.16 2gt3A17 GLN 109 HA -0.28 0.08 0.34 -0.75 4.36 3.75 2gt3A17 GLN 109 HB3 -0.22 0.10 -0.04 -0.04 2.02 1.83 2gt3A17 GLN 109 HG3 -0.22 -0.08 0.02 -0.04 2.39 2.06 2gt3A17 GLN 109 HE21 -0.11 0.00 0.02 -0.04 6.97 6.85 2gt3A17 GLN 109 HE22 -0.08 0.12 0.06 -0.04 7.69 7.75 2gt3A17 GLN 109 HB2 -0.27 0.11 0.18 -0.04 2.15 2.13 2gt3A17 GLN 109 HG2 -0.18 0.07 0.04 -0.04 2.40 2.29 2gt3A17 LEU 110 H -0.37 0.31 -0.23 -0.55 8.37 7.53 2gt3A17 LEU 110 HA -0.55 0.08 0.31 -0.75 4.35 3.44 2gt3A17 LEU 110 HB3 -0.33 -0.01 -0.08 -0.04 1.64 1.17 2gt3A17 LEU 110 HG -0.36 0.02 -0.08 -0.04 1.64 1.18 2gt3A17 LEU 110 HD13 -0.26 -0.02 -0.15 -0.04 0.93 0.46 2gt3A17 LEU 110 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 2gt3A17 LEU 110 HB2 -0.24 0.13 0.10 -0.04 1.64 1.58 2gt3A17 LEU 111 H -0.38 0.35 -0.28 -0.55 8.37 7.52 2gt3A17 LEU 111 HA -0.30 0.01 0.31 -0.75 4.35 3.61 2gt3A17 LEU 111 HB3 -0.09 0.01 -0.04 -0.04 1.64 1.48 2gt3A17 LEU 111 HG -0.06 0.02 -0.02 -0.04 1.64 1.54 2gt3A17 LEU 111 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.87 2gt3A17 LEU 111 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.92 2gt3A17 LEU 111 HB2 -0.25 0.16 0.13 -0.04 1.64 1.64 2gt3A17 GLN 112 H -0.37 0.44 -0.28 -0.55 8.47 7.72 2gt3A17 GLN 112 HA -0.22 0.01 0.33 -0.75 4.36 3.73 2gt3A17 GLN 112 HB3 -0.17 0.00 -0.06 -0.04 2.02 1.75 2gt3A17 GLN 112 HG3 -0.35 -0.04 -0.03 -0.04 2.39 1.93 2gt3A17 GLN 112 HE21 -0.25 -0.03 -0.05 -0.04 6.97 6.61 2gt3A17 GLN 112 HE22 -0.15 -0.00 -0.03 -0.04 7.69 7.46 2gt3A17 GLN 112 HB2 -0.28 0.08 0.19 -0.04 2.15 2.11 2gt3A17 GLN 112 HG2 -0.40 -0.01 0.01 -0.04 2.40 1.95 2gt3A17 VAL 113 H -0.37 0.46 -0.22 -0.55 8.24 7.57 2gt3A17 VAL 113 HA -0.01 0.01 0.34 -0.75 4.13 3.72 2gt3A17 VAL 113 HB -0.56 0.21 0.17 -0.04 2.12 1.90 2gt3A17 VAL 113 HG13 0.30 -0.01 -0.22 -0.04 0.97 1.00 2gt3A17 VAL 113 HG23 -0.11 -0.02 -0.03 -0.04 0.95 0.75 2gt3A17 PHE 114 H -0.56 0.45 -0.19 -0.55 8.34 7.49 2gt3A17 PHE 114 HA 0.24 0.07 0.18 -0.75 4.62 4.36 2gt3A17 PHE 114 HB3 0.06 -0.02 -0.15 -0.04 3.06 2.90 2gt3A17 PHE 114 HD2 -0.07 -0.04 -0.19 -0.04 7.28 6.94 2gt3A17 PHE 114 HE2 -1.20 -0.05 -0.18 -0.04 7.38 5.90 2gt3A17 PHE 114 HZ -0.40 -0.06 -0.15 -0.04 7.32 6.67 2gt3A17 PHE 114 HB2 0.19 0.07 -0.04 -0.04 3.15 3.33 2gt3A17 TRP 115 H 0.50 0.93 -0.05 -0.55 7.97 8.81 2gt3A17 TRP 115 HA 0.52 -0.06 0.22 -0.75 4.62 4.54 2gt3A17 TRP 115 HB3 -0.07 -0.03 -0.05 -0.04 3.23 3.04 2gt3A17 TRP 115 HD1 0.13 0.07 -0.06 -0.04 7.22 7.31 2gt3A17 TRP 115 HE1 0.02 -0.08 -0.10 -0.04 10.20 10.00 2gt3A17 TRP 115 HE3 -0.41 0.02 -0.06 -0.04 7.59 7.11 2gt3A17 TRP 115 HZ2 -0.25 0.03 0.05 -0.04 7.44 7.23 2gt3A17 TRP 115 HZ3 -0.40 0.12 -0.01 -0.04 7.13 6.80 2gt3A17 TRP 115 HH2 -0.33 0.01 -0.25 -0.04 7.19 6.58 2gt3A17 TRP 115 HB2 -0.05 0.04 0.15 -0.04 3.23 3.33 2gt3A17 GLU 116 H 0.28 0.19 -0.98 -0.55 8.60 7.55 2gt3A17 GLU 116 HA 0.16 0.10 0.98 -0.75 4.29 4.77 2gt3A17 GLU 116 HB3 0.10 -0.09 -0.01 -0.04 1.99 1.95 2gt3A17 GLU 116 HG3 0.16 -0.00 -0.17 -0.04 2.34 2.28 2gt3A17 GLU 116 HB2 0.12 0.14 0.11 -0.04 2.09 2.42 2gt3A17 GLU 116 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 2gt3A17 ASN 117 H 0.25 0.73 0.28 -0.55 8.53 9.24 2gt3A17 ASN 117 HA 0.13 0.05 0.64 -0.75 4.76 4.82 2gt3A17 ASN 117 HB3 0.29 -0.10 0.13 -0.04 2.79 3.06 2gt3A17 ASN 117 HD21 0.11 0.05 -0.05 -0.04 7.03 7.10 2gt3A17 ASN 117 HD22 0.07 -0.05 -0.05 -0.04 7.74 7.67 2gt3A17 ASN 117 HB2 0.25 0.24 0.08 -0.04 2.88 3.41 2gt3A17 HIS 118 H 0.16 0.41 -0.78 -0.55 8.41 7.65 2gt3A17 HIS 118 HA 0.04 -0.02 0.37 -0.75 4.63 4.27 2gt3A17 HIS 118 HB3 0.23 -0.11 -0.40 -0.04 3.20 2.87 2gt3A17 HIS 118 HD2 0.24 -0.06 -0.66 -0.04 6.97 6.45 2gt3A17 HIS 118 HE1 -0.14 -0.05 -0.30 -0.04 7.75 7.21 2gt3A17 HIS 118 HB2 0.06 0.00 0.12 -0.04 3.26 3.41 2gt3A17 ASP 119 H -0.18 0.17 0.12 -0.55 8.40 7.96 2gt3A17 ASP 119 HA -0.61 0.34 0.99 -0.75 4.63 4.59 2gt3A17 ASP 119 HB3 -0.17 -0.16 0.07 -0.04 2.70 2.39 2gt3A17 ASP 119 HB2 -0.15 0.31 0.04 -0.04 2.71 2.87 2gt3A17 PRO 120 HA -0.20 0.09 0.54 -0.51 4.44 4.36 2gt3A17 PRO 120 HB3 -0.74 0.03 0.08 -0.04 2.02 1.35 2gt3A17 PRO 120 HG3 -4.50 0.08 0.01 -0.04 2.03 -2.42 2gt3A17 PRO 120 HD3 -1.23 0.33 0.11 -0.04 3.65 2.81 2gt3A17 PRO 120 HB2 -0.59 -0.01 0.10 -0.04 2.28 1.73 2gt3A17 PRO 120 HG2 -1.28 0.07 -0.04 -0.04 2.03 0.74 2gt3A17 PRO 120 HD2 -0.74 0.14 0.14 -0.04 3.68 3.18 2gt3A17 ALA 121 H -0.31 0.14 -0.68 -0.55 8.40 7.00 2gt3A17 ALA 121 HA -0.12 0.07 0.82 -0.75 4.34 4.36 2gt3A17 ALA 121 HB3 -0.15 0.09 -0.12 -0.04 1.41 1.19 2gt3A17 GLN 122 H -0.08 0.21 -0.04 -0.55 8.47 8.02 2gt3A17 GLN 122 HA -0.05 0.16 0.75 -0.75 4.36 4.46 2gt3A17 GLN 122 HB3 0.02 0.33 0.12 -0.04 2.02 2.44 2gt3A17 GLN 122 HG3 -0.04 -0.03 0.11 -0.04 2.39 2.39 2gt3A17 GLN 122 HE21 -0.04 0.03 0.24 -0.04 6.97 7.16 2gt3A17 GLN 122 HE22 0.00 -0.04 0.08 -0.04 7.69 7.69 2gt3A17 GLN 122 HB2 -0.03 0.07 0.21 -0.04 2.15 2.36 2gt3A17 GLN 122 HG2 0.01 -0.00 0.08 -0.04 2.40 2.45 2gt3A17 GLY 123 H -0.02 -0.06 -0.02 -0.55 8.43 7.79 2gt3A17 GLY 123 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2gt3A17 GLY 123 HA3 0.00 0.08 0.45 -0.51 4.01 4.04 2gt3A17 MET 124 H 0.00 0.11 0.08 -0.55 8.47 8.12 2gt3A17 MET 124 HA 0.04 0.14 0.50 -0.75 4.52 4.45 2gt3A17 MET 124 HB3 -0.00 -0.00 0.09 -0.04 2.03 2.08 2gt3A17 MET 124 HG3 -0.02 -0.08 0.03 -0.04 2.56 2.46 2gt3A17 MET 124 HE3 -0.05 -0.01 0.04 -0.04 2.10 2.04 2gt3A17 MET 124 HB2 -0.00 -0.07 0.07 -0.04 2.15 2.11 2gt3A17 MET 124 HG2 -0.01 0.05 -0.01 -0.04 2.63 2.62 2gt3A17 ARG 125 H 0.06 0.53 -0.83 -0.55 8.46 7.67 2gt3A17 ARG 125 HA 0.12 -0.05 0.65 -0.75 4.34 4.31 2gt3A17 ARG 125 HB3 0.10 0.10 -0.10 -0.04 1.80 1.86 2gt3A17 ARG 125 HG3 0.07 0.01 0.28 -0.04 1.67 2.00 2gt3A17 ARG 125 HD3 -0.08 -0.02 -0.09 -0.04 3.22 2.99 2gt3A17 ARG 125 HB2 0.04 0.05 -0.13 -0.04 1.90 1.82 2gt3A17 ARG 125 HG2 0.16 0.05 0.03 -0.04 1.67 1.87 2gt3A17 ARG 125 HD2 -0.01 0.02 -0.17 -0.04 3.22 3.03 2gt3A17 GLN 126 H 0.26 0.25 0.06 -0.55 8.47 8.49 2gt3A17 GLN 126 HA 0.06 0.25 1.05 -0.75 4.36 4.96 2gt3A17 GLN 126 HB3 -0.01 -0.24 0.16 -0.04 2.02 1.89 2gt3A17 GLN 126 HG3 -0.10 -0.16 -0.14 -0.04 2.39 1.95 2gt3A17 GLN 126 HE21 0.03 0.02 0.09 -0.04 6.97 7.08 2gt3A17 GLN 126 HE22 -0.01 -0.17 0.04 -0.04 7.69 7.50 2gt3A17 GLN 126 HB2 0.02 0.32 -0.05 -0.04 2.15 2.39 2gt3A17 GLN 126 HG2 -0.24 -0.11 0.29 -0.04 2.40 2.30 2gt3A17 GLY 127 H 0.03 0.32 0.17 -0.55 8.43 8.41 2gt3A17 GLY 127 HA2 0.03 0.11 0.49 -0.51 4.01 4.13 2gt3A17 GLY 127 HA3 0.03 -0.03 0.55 -0.51 4.01 4.05 2gt3A17 ASN 128 H 0.05 0.13 0.25 -0.55 8.53 8.41 2gt3A17 ASN 128 HA 0.09 0.25 0.88 -0.75 4.76 5.24 2gt3A17 ASN 128 HB3 0.09 -0.02 0.12 -0.04 2.79 2.94 2gt3A17 ASN 128 HD21 0.09 -0.03 0.08 -0.04 7.03 7.14 2gt3A17 ASN 128 HD22 0.08 -0.00 0.03 -0.04 7.74 7.80 2gt3A17 ASN 128 HB2 0.09 -0.04 0.03 -0.04 2.88 2.91 2gt3A17 ASP 129 H 0.08 0.56 -0.05 -0.55 8.40 8.45 2gt3A17 ASP 129 HA -0.30 0.20 1.02 -0.75 4.63 4.79 2gt3A17 ASP 129 HB3 -0.04 0.00 0.15 -0.04 2.70 2.77 2gt3A17 ASP 129 HB2 0.32 0.06 0.13 -0.04 2.71 3.17 2gt3A17 HIS 130 H -0.52 0.17 0.22 -0.55 8.41 7.73 2gt3A17 HIS 130 HA -0.06 0.25 1.06 -0.75 4.63 5.13 2gt3A17 HIS 130 HB3 -0.06 0.06 0.09 -0.04 3.20 3.25 2gt3A17 HIS 130 HD2 -0.04 -0.02 0.00 -0.04 6.97 6.87 2gt3A17 HIS 130 HE1 0.00 0.10 -0.13 -0.04 7.75 7.67 2gt3A17 HIS 130 HB2 -0.10 -0.03 -0.00 -0.04 3.26 3.10 2gt3A17 GLY 131 H -0.03 0.53 0.22 -0.55 8.43 8.60 2gt3A17 GLY 131 HA2 -0.15 0.07 0.43 -0.51 4.01 3.85 2gt3A17 GLY 131 HA3 -0.46 0.06 0.62 -0.51 4.01 3.72 2gt3A17 THR 132 H -0.06 0.40 0.20 -0.55 8.28 8.28 2gt3A17 THR 132 HA 0.01 0.12 0.52 -0.75 4.39 4.29 2gt3A17 THR 132 HB -0.02 0.01 0.13 -0.04 4.32 4.40 2gt3A17 THR 132 HG23 -0.07 -0.00 0.11 -0.04 1.22 1.22 2gt3A17 GLN 133 H 0.03 0.04 -0.36 -0.55 8.47 7.63 2gt3A17 GLN 133 HA 0.12 0.25 0.74 -0.75 4.36 4.72 2gt3A17 GLN 133 HB3 0.11 0.26 0.10 -0.04 2.02 2.45 2gt3A17 GLN 133 HG3 0.26 -0.05 -0.13 -0.04 2.39 2.44 2gt3A17 GLN 133 HE21 -0.04 -0.08 -0.09 -0.04 6.97 6.72 2gt3A17 GLN 133 HE22 -0.08 0.20 -0.08 -0.04 7.69 7.69 2gt3A17 GLN 133 HB2 0.21 -0.20 0.16 -0.04 2.15 2.28 2gt3A17 GLN 133 HG2 0.14 -0.03 -0.13 -0.04 2.40 2.33 2gt3A17 TYR 134 H 0.22 0.36 -0.64 -0.55 8.29 7.68 2gt3A17 TYR 134 HA 0.01 0.03 0.64 -0.75 4.56 4.49 2gt3A17 TYR 134 HB3 -0.01 0.00 -0.06 -0.04 2.98 2.87 2gt3A17 TYR 134 HD2 -0.04 -0.06 -0.39 -0.04 7.15 6.62 2gt3A17 TYR 134 HE2 -0.14 -0.00 -0.05 -0.04 6.85 6.62 2gt3A17 TYR 134 HB2 -0.00 0.30 -0.16 -0.04 3.06 3.15 2gt3A17 ARG 135 H 0.12 0.04 -0.79 -0.55 8.46 7.28 2gt3A17 ARG 135 HA 0.07 0.38 0.57 -0.75 4.34 4.60 2gt3A17 ARG 135 HB3 0.05 -0.06 0.06 -0.04 1.80 1.80 2gt3A17 ARG 135 HG3 0.07 -0.10 -0.21 -0.04 1.67 1.39 2gt3A17 ARG 135 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2gt3A17 ARG 135 HB2 0.08 -0.03 -0.11 -0.04 1.90 1.79 2gt3A17 ARG 135 HG2 0.04 0.04 -0.15 -0.04 1.67 1.56 2gt3A17 ARG 135 HD2 0.05 0.22 0.07 -0.04 3.22 3.52 2gt3A17 SER 136 H 0.04 0.17 0.09 -0.55 8.46 8.21 2gt3A17 SER 136 HA -0.00 0.51 1.09 -0.75 4.49 5.33 2gt3A17 SER 136 HB3 0.06 -0.05 -0.01 -0.04 3.93 3.89 2gt3A17 SER 136 HB2 0.08 -0.11 0.13 -0.04 3.95 4.00 2gt3A17 ALA 137 H -0.04 0.55 0.33 -0.55 8.40 8.70 2gt3A17 ALA 137 HA -0.11 0.13 0.74 -0.75 4.34 4.34 2gt3A17 ALA 137 HB3 -0.07 0.02 -0.11 -0.04 1.41 1.21 2gt3A17 ILE 138 H -0.25 0.44 0.32 -0.55 8.25 8.21 2gt3A17 ILE 138 HA 0.22 0.13 1.10 -0.75 4.18 4.88 2gt3A17 ILE 138 HB 0.01 -0.03 0.07 -0.04 1.89 1.89 2gt3A17 ILE 138 HG13 -0.07 -0.04 -0.32 -0.04 1.21 0.73 2gt3A17 ILE 138 HG23 0.24 -0.01 -0.07 -0.04 0.93 1.05 2gt3A17 ILE 138 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 2gt3A17 ILE 138 HG12 -0.15 0.06 -0.14 -0.04 1.49 1.22 2gt3A17 TYR 139 H 0.40 0.62 0.26 -0.55 8.29 9.02 2gt3A17 TYR 139 HA 0.10 0.41 0.98 -0.75 4.56 5.30 2gt3A17 TYR 139 HB3 0.04 -0.07 0.04 -0.04 2.98 2.95 2gt3A17 TYR 139 HD2 0.06 0.14 -0.38 -0.04 7.15 6.92 2gt3A17 TYR 139 HE2 0.05 0.00 -0.21 -0.04 6.85 6.65 2gt3A17 TYR 139 HB2 -0.03 -0.04 0.12 -0.04 3.06 3.07 2gt3A17 PRO 140 HA 0.12 0.10 0.60 -0.51 4.44 4.74 2gt3A17 PRO 140 HB3 0.15 0.01 -0.02 -0.04 2.02 2.12 2gt3A17 PRO 140 HG3 0.10 0.04 -0.17 -0.04 2.03 1.96 2gt3A17 PRO 140 HD3 0.12 0.14 -0.28 -0.04 3.65 3.59 2gt3A17 PRO 140 HB2 0.07 -0.02 0.06 -0.04 2.28 2.35 2gt3A17 PRO 140 HG2 0.07 0.03 -0.05 -0.04 2.03 2.03 2gt3A17 PRO 140 HD2 0.11 0.21 0.08 -0.04 3.68 4.04 2gt3A17 LEU 141 H 0.06 -0.03 0.29 -0.55 8.37 8.15 2gt3A17 LEU 141 HA 0.06 0.25 0.98 -0.75 4.35 4.88 2gt3A17 LEU 141 HB3 0.02 -0.00 0.11 -0.04 1.64 1.73 2gt3A17 LEU 141 HG 0.03 -0.01 0.05 -0.04 1.64 1.68 2gt3A17 LEU 141 HD13 0.07 0.02 0.05 -0.04 0.93 1.03 2gt3A17 LEU 141 HD23 0.02 0.04 -0.16 -0.04 0.89 0.75 2gt3A17 LEU 141 HB2 0.02 0.01 0.20 -0.04 1.64 1.83 2gt3A17 THR 142 H 0.03 -0.11 0.21 -0.55 8.28 7.86 2gt3A17 THR 142 HA 0.01 0.37 0.97 -0.75 4.39 4.98 2gt3A17 THR 142 HB -0.00 0.08 0.18 -0.04 4.32 4.53 2gt3A17 THR 142 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 2gt3A17 PRO 143 HA 0.00 0.17 0.56 -0.51 4.44 4.66 2gt3A17 PRO 143 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 2gt3A17 PRO 143 HG3 0.00 0.14 0.11 -0.04 2.03 2.24 2gt3A17 PRO 143 HD3 0.00 0.28 0.28 -0.04 3.65 4.17 2gt3A17 PRO 143 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 2gt3A17 PRO 143 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 2gt3A17 PRO 143 HD2 -0.01 0.05 0.28 -0.04 3.68 3.96 2gt3A17 GLU 144 H -0.04 0.21 0.03 -0.55 8.60 8.25 2gt3A17 GLU 144 HA -0.06 0.15 0.43 -0.75 4.29 4.06 2gt3A17 GLU 144 HB3 -0.03 0.07 0.11 -0.04 1.99 2.10 2gt3A17 GLU 144 HG3 -0.17 0.03 -0.14 -0.04 2.34 2.02 2gt3A17 GLU 144 HB2 -0.08 0.07 0.06 -0.04 2.09 2.10 2gt3A17 GLU 144 HG2 -0.07 -0.23 0.06 -0.04 2.34 2.05 2gt3A17 GLN 145 H -0.11 0.05 -0.45 -0.55 8.47 7.40 2gt3A17 GLN 145 HA -0.57 0.12 0.48 -0.75 4.36 3.64 2gt3A17 GLN 145 HB3 -0.01 0.05 0.09 -0.04 2.02 2.12 2gt3A17 GLN 145 HG3 -0.07 -0.01 0.04 -0.04 2.39 2.30 2gt3A17 GLN 145 HE21 0.47 0.03 -0.02 -0.04 6.97 7.40 2gt3A17 GLN 145 HE22 0.47 0.08 -0.00 -0.04 7.69 8.20 2gt3A17 GLN 145 HB2 -0.11 -0.01 0.09 -0.04 2.15 2.07 2gt3A17 GLN 145 HG2 0.08 0.05 -0.05 -0.04 2.40 2.43 2gt3A17 ASP 146 H -0.03 0.24 -0.28 -0.55 8.40 7.77 2gt3A17 ASP 146 HA 0.03 0.09 0.43 -0.75 4.63 4.43 2gt3A17 ASP 146 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 2gt3A17 ASP 146 HB2 0.01 0.06 0.21 -0.04 2.71 2.95 2gt3A17 ALA 147 H -0.03 0.62 -0.04 -0.55 8.40 8.41 2gt3A17 ALA 147 HA 0.01 0.06 0.36 -0.75 4.34 4.01 2gt3A17 ALA 147 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2gt3A17 ALA 148 H -0.07 0.31 -0.42 -0.55 8.40 7.68 2gt3A17 ALA 148 HA 0.05 0.08 0.45 -0.75 4.34 4.17 2gt3A17 ALA 148 HB3 0.05 0.07 0.07 -0.04 1.41 1.57 2gt3A17 ALA 149 H 0.02 0.59 -0.14 -0.55 8.40 8.33 2gt3A17 ALA 149 HA 0.14 0.02 0.39 -0.75 4.34 4.13 2gt3A17 ALA 149 HB3 0.08 0.00 0.12 -0.04 1.41 1.58 2gt3A17 ARG 150 H 0.05 1.06 0.04 -0.55 8.46 9.07 2gt3A17 ARG 150 HA 0.07 0.03 0.39 -0.75 4.34 4.07 2gt3A17 ARG 150 HB3 0.04 -0.00 0.07 -0.04 1.80 1.87 2gt3A17 ARG 150 HG3 0.04 0.03 -0.28 -0.04 1.67 1.42 2gt3A17 ARG 150 HD3 0.02 -0.09 -0.06 -0.04 3.22 3.05 2gt3A17 ARG 150 HB2 0.04 -0.03 0.05 -0.04 1.90 1.92 2gt3A17 ARG 150 HG2 0.03 0.06 0.19 -0.04 1.67 1.92 2gt3A17 ARG 150 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.11 2gt3A17 ALA 151 H 0.07 0.45 -0.42 -0.55 8.40 7.95 2gt3A17 ALA 151 HA 0.07 -0.01 0.45 -0.75 4.34 4.09 2gt3A17 ALA 151 HB3 0.05 -0.03 0.17 -0.04 1.41 1.56 2gt3A17 SER 152 H 0.15 0.72 -0.15 -0.55 8.46 8.64 2gt3A17 SER 152 HA 0.29 0.00 0.38 -0.75 4.49 4.41 2gt3A17 SER 152 HB3 0.20 0.09 0.13 -0.04 3.93 4.31 2gt3A17 SER 152 HB2 0.59 -0.04 0.04 -0.04 3.95 4.50 2gt3A17 LEU 153 H 0.21 0.36 -0.41 -0.55 8.37 7.99 2gt3A17 LEU 153 HA 0.22 0.02 0.40 -0.75 4.35 4.23 2gt3A17 LEU 153 HB3 0.09 0.25 0.20 -0.04 1.64 2.14 2gt3A17 LEU 153 HG 0.00 -0.06 0.02 -0.04 1.64 1.56 2gt3A17 LEU 153 HD13 0.00 0.06 -0.08 -0.04 0.93 0.88 2gt3A17 LEU 153 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 2gt3A17 LEU 153 HB2 0.11 -0.00 0.07 -0.04 1.64 1.78 2gt3A17 GLU 154 H 0.11 0.45 -0.08 -0.55 8.60 8.54 2gt3A17 GLU 154 HA 0.06 0.04 0.47 -0.75 4.29 4.10 2gt3A17 GLU 154 HB3 0.06 0.06 0.17 -0.04 1.99 2.25 2gt3A17 GLU 154 HG3 0.06 -0.07 -0.35 -0.04 2.34 1.95 2gt3A17 GLU 154 HB2 0.05 -0.04 0.12 -0.04 2.09 2.17 2gt3A17 GLU 154 HG2 0.08 0.29 0.07 -0.04 2.34 2.75 2gt3A17 ARG 155 H 0.18 0.45 -0.26 -0.55 8.46 8.29 2gt3A17 ARG 155 HA 0.12 0.02 0.50 -0.75 4.34 4.23 2gt3A17 ARG 155 HB3 0.37 0.06 0.01 -0.04 1.80 2.19 2gt3A17 ARG 155 HG3 0.10 -0.04 0.13 -0.04 1.67 1.82 2gt3A17 ARG 155 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 2gt3A17 ARG 155 HB2 0.18 0.13 0.14 -0.04 1.90 2.30 2gt3A17 ARG 155 HG2 0.05 0.00 0.04 -0.04 1.67 1.72 2gt3A17 ARG 155 HD2 0.06 0.06 -0.02 -0.04 3.22 3.27 2gt3A17 PHE 156 H 0.26 0.46 -0.29 -0.55 8.34 8.22 2gt3A17 PHE 156 HA -0.26 0.06 0.55 -0.75 4.62 4.22 2gt3A17 PHE 156 HB3 -0.27 -0.01 0.04 -0.04 3.06 2.78 2gt3A17 PHE 156 HD2 -0.57 -0.07 -0.02 -0.04 7.28 6.58 2gt3A17 PHE 156 HE2 -0.84 -0.01 -0.06 -0.04 7.38 6.43 2gt3A17 PHE 156 HZ -0.67 0.29 0.08 -0.04 7.32 6.99 2gt3A17 PHE 156 HB2 -0.20 0.22 0.27 -0.04 3.15 3.40 2gt3A17 GLN 157 H 0.09 0.48 -0.02 -0.55 8.47 8.47 2gt3A17 GLN 157 HA -0.03 0.06 0.37 -0.75 4.36 4.01 2gt3A17 GLN 157 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 2gt3A17 GLN 157 HG3 -0.06 -0.05 0.08 -0.04 2.39 2.32 2gt3A17 GLN 157 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2gt3A17 GLN 157 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2gt3A17 GLN 157 HB2 -0.02 0.04 0.18 -0.04 2.15 2.31 2gt3A17 GLN 157 HG2 -0.04 0.05 0.13 -0.04 2.40 2.50 2gt3A17 ALA 158 H 0.07 0.24 -0.50 -0.55 8.40 7.66 2gt3A17 ALA 158 HA 0.03 0.07 0.58 -0.75 4.34 4.27 2gt3A17 ALA 158 HB3 0.05 0.03 0.08 -0.04 1.41 1.54 2gt3A17 ALA 159 H 0.10 0.48 -0.01 -0.55 8.40 8.43 2gt3A17 ALA 159 HA 0.08 0.01 0.40 -0.75 4.34 4.08 2gt3A17 ALA 159 HB3 0.13 0.09 0.16 -0.04 1.41 1.75 2gt3A17 MET 160 H 0.08 0.95 -0.08 -0.55 8.47 8.87 2gt3A17 MET 160 HA 0.03 -0.02 0.39 -0.75 4.52 4.17 2gt3A17 MET 160 HB3 -0.04 0.19 -0.03 -0.04 2.03 2.11 2gt3A17 MET 160 HG3 -0.17 -0.03 -0.06 -0.04 2.56 2.26 2gt3A17 MET 160 HE3 -0.12 -0.01 -0.22 -0.04 2.10 1.71 2gt3A17 MET 160 HB2 -0.02 0.13 0.10 -0.04 2.15 2.32 2gt3A17 MET 160 HG2 -0.04 -0.04 0.01 -0.04 2.63 2.52 2gt3A17 LEU 161 H 0.02 0.31 -0.36 -0.55 8.37 7.79 2gt3A17 LEU 161 HA 0.00 0.02 0.27 -0.75 4.35 3.90 2gt3A17 LEU 161 HB3 0.01 -0.09 -0.00 -0.04 1.64 1.52 2gt3A17 LEU 161 HG 0.01 -0.11 -0.00 -0.04 1.64 1.49 2gt3A17 LEU 161 HD13 -0.00 -0.03 0.09 -0.04 0.93 0.95 2gt3A17 LEU 161 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 2gt3A17 LEU 161 HB2 0.02 0.14 0.27 -0.04 1.64 2.03 2gt3A17 ALA 162 H 0.03 0.54 -0.24 -0.55 8.40 8.19 2gt3A17 ALA 162 HA 0.02 -0.03 0.47 -0.75 4.34 4.04 2gt3A17 ALA 162 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 2gt3A17 ALA 163 H 0.02 0.35 -0.56 -0.55 8.40 7.66 2gt3A17 ALA 163 HA 0.02 0.09 0.71 -0.75 4.34 4.40 2gt3A17 ALA 163 HB3 0.02 0.01 0.21 -0.04 1.41 1.61 2gt3A17 ASP 164 H 0.01 0.35 -0.71 -0.55 8.40 7.50 2gt3A17 ASP 164 HA 0.00 0.04 0.29 -0.75 4.63 4.22 2gt3A17 ASP 164 HB3 0.00 0.07 0.22 -0.04 2.70 2.96 2gt3A17 ASP 164 HB2 0.01 -0.02 -0.28 -0.04 2.71 2.37 2gt3A17 ASP 165 H -0.00 0.52 -0.24 -0.55 8.40 8.13 2gt3A17 ASP 165 HA -0.01 0.13 0.99 -0.75 4.63 4.99 2gt3A17 ASP 165 HB3 -0.04 -0.13 0.01 -0.04 2.70 2.50 2gt3A17 ASP 165 HB2 -0.01 0.22 0.05 -0.04 2.71 2.92 2gt3A17 ASP 166 H -0.01 0.21 -0.01 -0.55 8.40 8.04 2gt3A17 ASP 166 HA -0.00 0.20 0.57 -0.75 4.63 4.64 2gt3A17 ASP 166 HB3 0.01 -0.02 0.13 -0.04 2.70 2.77 2gt3A17 ASP 166 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 2gt3A17 ARG 167 H -0.02 -0.01 -0.63 -0.55 8.46 7.25 2gt3A17 ARG 167 HA 0.00 -0.02 0.30 -0.75 4.34 3.87 2gt3A17 ARG 167 HB3 -0.06 0.09 -0.15 -0.04 1.80 1.63 2gt3A17 ARG 167 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 2gt3A17 ARG 167 HD3 -0.04 0.08 0.03 -0.04 3.22 3.25 2gt3A17 ARG 167 HB2 -0.06 0.00 -0.06 -0.04 1.90 1.75 2gt3A17 ARG 167 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 2gt3A17 ARG 167 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.12 2gt3A17 HIS 168 H 0.08 0.05 0.14 -0.55 8.41 8.14 2gt3A17 HIS 168 HA -0.04 0.11 0.58 -0.75 4.63 4.52 2gt3A17 HIS 168 HB3 -0.04 -0.05 0.10 -0.04 3.20 3.17 2gt3A17 HIS 168 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.94 2gt3A17 HIS 168 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 2gt3A17 HIS 168 HB2 -0.03 0.00 0.11 -0.04 3.26 3.31 2gt3A17 ILE 169 H -0.44 0.11 0.18 -0.55 8.25 7.54 2gt3A17 ILE 169 HA -0.23 0.08 0.45 -0.75 4.18 3.73 2gt3A17 ILE 169 HB -0.28 -0.03 0.17 -0.04 1.89 1.71 2gt3A17 ILE 169 HG13 -0.12 -0.04 0.09 -0.04 1.21 1.10 2gt3A17 ILE 169 HG23 -0.16 0.03 0.03 -0.04 0.93 0.79 2gt3A17 ILE 169 HD13 -0.22 0.01 -0.12 -0.04 0.88 0.51 2gt3A17 ILE 169 HG12 -0.18 0.07 0.10 -0.04 1.49 1.44 2gt3A17 THR 170 H -0.14 0.87 0.67 -0.55 8.28 9.13 2gt3A17 THR 170 HA -0.01 0.15 0.86 -0.75 4.39 4.64 2gt3A17 THR 170 HB -0.01 0.05 0.08 -0.04 4.32 4.40 2gt3A17 THR 170 HG23 -0.04 -0.04 -0.06 -0.04 1.22 1.05 2gt3A17 THR 171 H -0.11 0.30 0.28 -0.55 8.28 8.21 2gt3A17 THR 171 HA -0.02 0.22 0.46 -0.75 4.39 4.30 2gt3A17 THR 171 HB -0.05 -0.07 0.19 -0.04 4.32 4.35 2gt3A17 THR 171 HG23 -0.07 -0.01 0.03 -0.04 1.22 1.12 2gt3A17 GLU 172 H -0.04 0.37 0.40 -0.55 8.60 8.79 2gt3A17 GLU 172 HA -0.02 0.16 1.01 -0.75 4.29 4.68 2gt3A17 GLU 172 HB3 -0.00 0.15 -0.01 -0.04 1.99 2.08 2gt3A17 GLU 172 HG3 -0.05 -0.09 0.26 -0.04 2.34 2.42 2gt3A17 GLU 172 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 2gt3A17 GLU 172 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 2gt3A17 ILE 173 H -0.02 0.19 0.19 -0.55 8.25 8.06 2gt3A17 ILE 173 HA -0.14 0.20 1.05 -0.75 4.18 4.54 2gt3A17 ILE 173 HB -0.00 -0.01 0.10 -0.04 1.89 1.94 2gt3A17 ILE 173 HG13 0.03 -0.03 -0.09 -0.04 1.21 1.07 2gt3A17 ILE 173 HG23 0.00 0.01 -0.02 -0.04 0.93 0.88 2gt3A17 ILE 173 HD13 0.01 0.01 -0.21 -0.04 0.88 0.66 2gt3A17 ILE 173 HG12 -0.00 -0.03 -0.23 -0.04 1.49 1.19 2gt3A17 ALA 174 H -0.17 0.61 0.33 -0.55 8.40 8.62 2gt3A17 ALA 174 HA 0.05 0.03 0.65 -0.75 4.34 4.32 2gt3A17 ALA 174 HB3 0.15 0.03 -0.09 -0.04 1.41 1.46 2gt3A17 ASN 175 H 0.10 0.08 0.11 -0.55 8.53 8.28 2gt3A17 ASN 175 HA 0.12 0.01 0.36 -0.75 4.76 4.49 2gt3A17 ASN 175 HB3 0.10 0.06 -0.08 -0.04 2.79 2.82 2gt3A17 ASN 175 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.98 2gt3A17 ASN 175 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.71 2gt3A17 ASN 175 HB2 0.08 -0.05 0.11 -0.04 2.88 2.98 2gt3A17 ALA 176 H 0.13 0.18 0.18 -0.55 8.40 8.34 2gt3A17 ALA 176 HA 0.20 0.00 0.46 -0.75 4.34 4.24 2gt3A17 ALA 176 HB3 0.13 0.05 0.04 -0.04 1.41 1.59 2gt3A17 THR 177 H 0.04 0.06 0.16 -0.55 8.28 7.99 2gt3A17 THR 177 HA 0.06 0.23 0.79 -0.75 4.39 4.72 2gt3A17 THR 177 HB 0.06 0.06 0.04 -0.04 4.32 4.45 2gt3A17 THR 177 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2gt3A17 PRO 178 HA -0.30 0.11 0.49 -0.51 4.44 4.24 2gt3A17 PRO 178 HB3 -0.12 0.02 0.09 -0.04 2.02 1.97 2gt3A17 PRO 178 HG3 -0.00 0.03 0.07 -0.04 2.03 2.10 2gt3A17 PRO 178 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 2gt3A17 PRO 178 HB2 -0.11 0.02 0.18 -0.04 2.28 2.34 2gt3A17 PRO 178 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 2gt3A17 PRO 178 HD2 0.06 0.10 0.09 -0.04 3.68 3.89 2gt3A17 PHE 179 H -0.09 0.47 0.07 -0.55 8.34 8.24 2gt3A17 PHE 179 HA 0.10 0.09 0.39 -0.75 4.62 4.45 2gt3A17 PHE 179 HB3 -0.09 -0.05 -0.09 -0.04 3.06 2.78 2gt3A17 PHE 179 HD2 -0.19 0.11 -0.22 -0.04 7.28 6.93 2gt3A17 PHE 179 HE2 -0.20 -0.00 -0.12 -0.04 7.38 7.02 2gt3A17 PHE 179 HZ -0.04 -0.00 -0.11 -0.04 7.32 7.13 2gt3A17 PHE 179 HB2 -0.08 0.00 -0.22 -0.04 3.15 2.81 2gt3A17 TYR 180 H 0.35 0.37 0.27 -0.55 8.29 8.73 2gt3A17 TYR 180 HA 0.11 0.15 0.94 -0.75 4.56 5.01 2gt3A17 TYR 180 HB3 0.09 0.12 0.03 -0.04 2.98 3.18 2gt3A17 TYR 180 HD2 0.02 0.05 0.06 -0.04 7.15 7.24 2gt3A17 TYR 180 HE2 -0.01 0.02 0.07 -0.04 6.85 6.88 2gt3A17 TYR 180 HB2 0.05 -0.04 0.23 -0.04 3.06 3.26 2gt3A17 TYR 181 H 0.45 0.14 0.13 -0.55 8.29 8.46 2gt3A17 TYR 181 HA 0.09 0.08 0.47 -0.75 4.56 4.44 2gt3A17 TYR 181 HB3 0.05 0.09 0.03 -0.04 2.98 3.10 2gt3A17 TYR 181 HD2 0.02 -0.00 0.05 -0.04 7.15 7.17 2gt3A17 TYR 181 HE2 0.07 0.03 -0.09 -0.04 6.85 6.81 2gt3A17 TYR 181 HB2 0.05 0.00 0.11 -0.04 3.06 3.19 2gt3A17 ALA 182 H 0.00 0.82 0.51 -0.55 8.40 9.18 2gt3A17 ALA 182 HA 0.20 0.13 0.69 -0.75 4.34 4.61 2gt3A17 ALA 182 HB3 -0.13 -0.03 -0.06 -0.04 1.41 1.15 2gt3A17 GLU 183 H 0.28 0.01 0.16 -0.55 8.60 8.51 2gt3A17 GLU 183 HA 0.06 0.22 0.40 -0.75 4.29 4.21 2gt3A17 GLU 183 HB3 -0.52 -0.13 -0.00 -0.04 1.99 1.30 2gt3A17 GLU 183 HG3 0.03 0.13 0.11 -0.04 2.34 2.57 2gt3A17 GLU 183 HB2 0.18 -0.00 0.19 -0.04 2.09 2.42 2gt3A17 GLU 183 HG2 -0.08 -0.12 0.16 -0.04 2.34 2.25 2gt3A17 ASP 184 H -0.02 0.19 0.21 -0.55 8.40 8.23 2gt3A17 ASP 184 HA 0.02 0.13 0.52 -0.75 4.63 4.54 2gt3A17 ASP 184 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 2gt3A17 ASP 184 HB2 -0.02 0.11 -0.01 -0.04 2.71 2.75 2gt3A17 ASP 185 H -0.14 0.04 -0.03 -0.55 8.40 7.73 2gt3A17 ASP 185 HA -0.04 0.13 0.26 -0.75 4.63 4.23 2gt3A17 ASP 185 HB3 -0.19 0.04 -0.11 -0.04 2.70 2.41 2gt3A17 ASP 185 HB2 -0.33 -0.11 0.05 -0.04 2.71 2.28 2gt3A17 HIS 186 H -0.14 -0.04 -0.97 -0.55 8.41 6.71 2gt3A17 HIS 186 HA 0.41 0.13 0.67 -0.75 4.63 5.08 2gt3A17 HIS 186 HB3 0.60 -0.06 -0.02 -0.04 3.20 3.69 2gt3A17 HIS 186 HD2 0.18 0.12 -0.23 -0.04 6.97 6.99 2gt3A17 HIS 186 HE1 -0.22 -0.02 0.01 -0.04 7.75 7.48 2gt3A17 HIS 186 HB2 0.17 0.10 -0.02 -0.04 3.26 3.46 2gt3A17 GLN 187 H 0.17 0.52 0.09 -0.55 8.47 8.70 2gt3A17 GLN 187 HA 0.22 -0.15 0.39 -0.75 4.36 4.07 2gt3A17 GLN 187 HB3 0.03 -0.08 0.10 -0.04 2.02 2.04 2gt3A17 GLN 187 HG3 0.08 0.04 -0.26 -0.04 2.39 2.21 2gt3A17 GLN 187 HE21 0.13 0.58 0.25 -0.04 6.97 7.88 2gt3A17 GLN 187 HE22 0.21 -0.07 0.27 -0.04 7.69 8.06 2gt3A17 GLN 187 HB2 0.03 0.04 0.23 -0.04 2.15 2.41 2gt3A17 GLN 187 HG2 0.07 -0.09 0.01 -0.04 2.40 2.34 2gt3A17 GLN 188 H 0.30 0.05 0.20 -0.55 8.47 8.47 2gt3A17 GLN 188 HA 0.25 -0.00 0.36 -0.75 4.36 4.21 2gt3A17 GLN 188 HB3 -0.59 -0.04 0.19 -0.04 2.02 1.54 2gt3A17 GLN 188 HG3 -0.07 0.02 0.01 -0.04 2.39 2.30 2gt3A17 GLN 188 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.88 2gt3A17 GLN 188 HE22 -0.07 0.04 0.05 -0.04 7.69 7.68 2gt3A17 GLN 188 HB2 -0.32 0.27 0.10 -0.04 2.15 2.16 2gt3A17 GLN 188 HG2 -0.82 -0.10 0.07 -0.04 2.40 1.51 2gt3A17 TYR 189 H 0.38 0.14 0.04 -0.55 8.29 8.30 2gt3A17 TYR 189 HA -0.17 0.22 0.37 -0.75 4.56 4.24 2gt3A17 TYR 189 HB3 -1.09 -0.22 0.20 -0.04 2.98 1.83 2gt3A17 TYR 189 HD2 -0.79 0.07 -0.02 -0.04 7.15 6.37 2gt3A17 TYR 189 HE2 -0.53 -0.03 -0.01 -0.04 6.85 6.24 2gt3A17 TYR 189 HB2 -0.32 0.27 0.20 -0.04 3.06 3.17 2gt3A17 LEU 190 H 0.18 0.08 0.03 -0.55 8.37 8.11 2gt3A17 LEU 190 HA -0.11 0.17 0.32 -0.75 4.35 3.98 2gt3A17 LEU 190 HB3 0.29 0.02 -0.10 -0.04 1.64 1.81 2gt3A17 LEU 190 HG 0.02 0.00 -0.13 -0.04 1.64 1.49 2gt3A17 LEU 190 HD13 0.00 0.03 -0.03 -0.04 0.93 0.88 2gt3A17 LEU 190 HD23 0.18 -0.09 -0.27 -0.04 0.89 0.67 2gt3A17 LEU 190 HB2 0.26 0.06 0.08 -0.04 1.64 2.00 2gt3A17 HIS 191 H 0.25 -0.01 -1.09 -0.55 8.41 7.02 2gt3A17 HIS 191 HA 0.23 0.08 0.36 -0.75 4.63 4.54 2gt3A17 HIS 191 HB3 -0.55 -0.09 0.05 -0.04 3.20 2.57 2gt3A17 HIS 191 HD2 -0.21 -0.01 -0.17 -0.04 6.97 6.53 2gt3A17 HIS 191 HE1 -0.16 -0.02 -0.04 -0.04 7.75 7.49 2gt3A17 HIS 191 HB2 -0.91 -0.08 0.02 -0.04 3.26 2.25 2gt3A17 LYS 192 H -0.39 0.41 0.02 -0.55 8.42 7.91 2gt3A17 LYS 192 HA -0.67 0.05 0.55 -0.75 4.32 3.51 2gt3A17 LYS 192 HB3 -0.53 0.03 0.15 -0.04 1.79 1.40 2gt3A17 LYS 192 HG3 -0.31 -0.01 0.08 -0.04 1.46 1.17 2gt3A17 LYS 192 HD3 -0.29 0.03 0.03 -0.04 1.68 1.40 2gt3A17 LYS 192 HE3 -0.12 0.09 0.01 -0.04 2.99 2.93 2gt3A17 LYS 192 HB2 -0.41 0.02 0.11 -0.04 1.87 1.54 2gt3A17 LYS 192 HG2 -0.27 -0.05 -0.01 -0.04 1.46 1.09 2gt3A17 LYS 192 HD2 -0.16 -0.05 0.03 -0.04 1.69 1.47 2gt3A17 LYS 192 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 2gt3A17 ASN 193 H -0.57 0.51 -0.20 -0.55 8.53 7.72 2gt3A17 ASN 193 HA -0.72 0.24 0.97 -0.75 4.76 4.50 2gt3A17 ASN 193 HB3 -1.20 -0.01 -0.04 -0.04 2.79 1.49 2gt3A17 ASN 193 HD21 -0.59 -0.01 -0.11 -0.04 7.03 6.29 2gt3A17 ASN 193 HD22 -0.43 0.02 -0.11 -0.04 7.74 7.19 2gt3A17 ASN 193 HB2 -0.79 -0.13 0.05 -0.04 2.88 1.97 2gt3A17 PRO 194 HA -0.06 0.24 0.53 -0.51 4.44 4.64 2gt3A17 PRO 194 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2gt3A17 PRO 194 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 2gt3A17 PRO 194 HD3 -0.24 0.36 -0.11 -0.04 3.65 3.63 2gt3A17 PRO 194 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 2gt3A17 PRO 194 HG2 0.10 -0.02 0.02 -0.04 2.03 2.09 2gt3A17 PRO 194 HD2 -0.35 0.00 0.17 -0.04 3.68 3.46 2gt3A17 TYR 195 H -0.75 0.07 -0.35 -0.55 8.29 6.71 2gt3A17 TYR 195 HA -0.02 0.24 0.78 -0.75 4.56 4.80 2gt3A17 TYR 195 HB3 -0.03 0.01 0.00 -0.04 2.98 2.92 2gt3A17 TYR 195 HD2 -0.04 0.01 -0.10 -0.04 7.15 6.98 2gt3A17 TYR 195 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.75 2gt3A17 TYR 195 HB2 -0.03 -0.00 0.15 -0.04 3.06 3.14 2gt3A17 GLY 196 H -0.18 0.29 -0.58 -0.55 8.43 7.41 2gt3A17 GLY 196 HA2 0.08 0.08 0.48 -0.51 4.01 4.14 2gt3A17 GLY 196 HA3 0.00 0.02 0.23 -0.51 4.01 3.75 2gt3A17 TYR 197 H 0.48 0.05 0.09 -0.55 8.29 8.36 2gt3A17 TYR 197 HA 0.10 0.09 0.46 -0.75 4.56 4.46 2gt3A17 TYR 197 HB3 0.12 -0.03 0.05 -0.04 2.98 3.08 2gt3A17 TYR 197 HD2 0.16 -0.03 0.05 -0.04 7.15 7.30 2gt3A17 TYR 197 HE2 0.08 0.03 0.01 -0.04 6.85 6.92 2gt3A17 TYR 197 HB2 0.34 -0.07 0.21 -0.04 3.06 3.50 2gt3A17 CYS 198 H 0.06 0.20 0.11 -0.55 8.50 8.32 2gt3A17 CYS 198 HA 0.07 0.08 0.72 -0.75 4.58 4.69 2gt3A17 CYS 198 HB3 0.01 0.00 0.19 -0.04 2.97 3.13 2gt3A17 CYS 198 HB2 0.02 0.14 -0.08 -0.04 2.97 3.01 2gt3A17 GLY 199 H 0.15 0.11 -0.03 -0.55 8.43 8.11 2gt3A17 GLY 199 HA2 0.05 0.23 0.95 -0.51 4.01 4.72 2gt3A17 GLY 199 HA3 0.08 0.02 0.28 -0.51 4.01 3.87 2gt3A17 ILE 200 H 0.04 0.24 0.14 -0.55 8.25 8.12 2gt3A17 ILE 200 HA 0.03 0.13 0.93 -0.75 4.18 4.52 2gt3A17 ILE 200 HB 0.03 -0.03 -0.12 -0.04 1.89 1.74 2gt3A17 ILE 200 HG13 0.03 -0.11 0.02 -0.04 1.21 1.12 2gt3A17 ILE 200 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 2gt3A17 ILE 200 HD13 0.03 0.01 -0.06 -0.04 0.88 0.83 2gt3A17 ILE 200 HG12 0.06 0.07 -0.19 -0.04 1.49 1.38 2gt3A17 GLY 201 H 0.03 0.23 0.20 -0.55 8.43 8.34 2gt3A17 GLY 201 HA2 0.03 0.15 0.78 -0.51 4.01 4.45 2gt3A17 GLY 201 HA3 0.03 0.04 0.19 -0.51 4.01 3.77 2gt3A17 GLY 202 H 0.01 0.10 0.16 -0.55 8.43 8.15 2gt3A17 GLY 202 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 2gt3A17 GLY 202 HA3 -0.02 0.14 0.75 -0.51 4.01 4.37 2gt3A17 ILE 203 H 0.00 0.05 0.16 -0.55 8.25 7.91 2gt3A17 ILE 203 HA -0.02 0.29 0.84 -0.75 4.18 4.54 2gt3A17 ILE 203 HB 0.04 0.11 0.18 -0.04 1.89 2.18 2gt3A17 ILE 203 HG13 0.02 -0.12 -0.02 -0.04 1.21 1.05 2gt3A17 ILE 203 HG23 0.03 -0.05 -0.43 -0.04 0.93 0.45 2gt3A17 ILE 203 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.73 2gt3A17 ILE 203 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.37 2gt3A17 GLY 204 H 0.03 0.18 0.14 -0.55 8.43 8.23 2gt3A17 GLY 204 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 2gt3A17 GLY 204 HA3 0.01 0.17 0.91 -0.51 4.01 4.60 2gt3A17 VAL 205 H 0.06 0.21 0.22 -0.55 8.24 8.18 2gt3A17 VAL 205 HA 0.04 0.20 0.82 -0.75 4.13 4.44 2gt3A17 VAL 205 HB 0.11 0.02 0.02 -0.04 2.12 2.23 2gt3A17 VAL 205 HG13 0.12 -0.01 -0.28 -0.04 0.97 0.76 2gt3A17 VAL 205 HG23 -0.00 0.00 -0.17 -0.04 0.95 0.74 2gt3A17 CYS 206 H 0.05 0.22 0.06 -0.55 8.50 8.28 2gt3A17 CYS 206 HA 0.05 0.01 0.58 -0.75 4.58 4.47 2gt3A17 CYS 206 HB3 0.04 0.21 -0.06 -0.04 2.97 3.12 2gt3A17 CYS 206 HB2 0.04 0.02 0.07 -0.04 2.97 3.07 2gt3A17 LEU 207 H 0.07 0.11 0.19 -0.55 8.37 8.19 2gt3A17 LEU 207 HA 0.22 0.07 0.36 -0.75 4.35 4.25 2gt3A17 LEU 207 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.55 2gt3A17 LEU 207 HG 0.08 0.03 0.14 -0.04 1.64 1.84 2gt3A17 LEU 207 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2gt3A17 LEU 207 HD23 0.29 0.04 -0.09 -0.04 0.89 1.08 2gt3A17 LEU 207 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 2gt3A17 PRO 208 HA -0.01 0.08 0.52 -0.51 4.44 4.52 2gt3A17 PRO 208 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.97 2gt3A17 PRO 208 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 2gt3A17 PRO 208 HD3 0.01 0.04 0.17 -0.04 3.65 3.83 2gt3A17 PRO 208 HB2 -0.00 0.10 -0.06 -0.04 2.28 2.28 2gt3A17 PRO 208 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2gt3A17 PRO 208 HD2 0.03 -0.03 0.01 -0.04 3.68 3.65 2gt3A17 PRO 209 HA 0.03 0.16 0.49 -0.51 4.44 4.62 2gt3A17 PRO 209 HB3 0.05 0.07 0.08 -0.04 2.02 2.17 2gt3A17 PRO 209 HG3 0.02 0.07 0.14 -0.04 2.03 2.22 2gt3A17 PRO 209 HD3 -0.01 0.43 0.43 -0.04 3.65 4.46 2gt3A17 PRO 209 HB2 0.02 -0.06 0.09 -0.04 2.28 2.29 2gt3A17 PRO 209 HG2 0.00 -0.11 0.17 -0.04 2.03 2.05 2gt3A17 PRO 209 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2gt3A17 GLU 210 H 0.00 0.06 0.10 -0.55 8.60 8.22 2gt3A17 GLU 210 HA 0.01 0.11 0.53 -0.75 4.29 4.18 2gt3A17 GLU 210 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 2gt3A17 GLU 210 HG3 -0.01 0.00 -0.22 -0.04 2.34 2.08 2gt3A17 GLU 210 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 2gt3A17 GLU 210 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.35 2gt3A17 ALA 211 H 0.00 0.07 0.05 -0.55 8.40 7.98 2gt3A17 ALA 211 HA -0.00 0.12 0.31 -0.75 4.34 4.01 2gt3A17 ALA 211 HB3 0.00 0.05 -0.18 -0.04 1.41 1.24