============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 12 0.840 -31.785 157.702 77.663 -99.200 -91.000 HIS 14 0.900 -35.418 149.244 81.784 -99.200 -91.000 TYR 17 0.840 -39.235 139.756 78.223 -99.200 -91.000 TRP 34 1.040 -40.466 159.373 85.790 -99.200 -91.000 TRP6 34 1.020 -41.948 157.690 86.556 -99.200 -91.000 TYR 42 0.840 -53.908 149.492 81.032 -99.200 -91.000 TYR 51 0.840 -54.481 151.177 75.222 -99.200 -91.000 TYR 67 0.840 -41.119 170.690 82.720 -99.200 -91.000 HIS 108 0.900 -18.955 142.310 75.526 -99.200 -91.000 PHE 117 1.000 -34.774 136.207 83.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9bN1 LYS 9 HA 0.02 -0.03 0.19 -0.75 4.32 3.74 3i9bN1 LYS 9 HB2 0.01 0.00 -0.08 -0.04 1.87 1.76 3i9bN1 LYS 9 HB3 0.02 -0.05 0.08 -0.04 1.79 1.79 3i9bN1 LYS 9 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 3i9bN1 LYS 9 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 3i9bN1 LYS 9 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3i9bN1 LYS 9 HD3 0.01 0.02 0.05 -0.04 1.68 1.71 3i9bN1 LYS 9 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3i9bN1 LYS 9 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3i9bN1 VAL 10 H 0.02 0.08 0.06 -0.55 8.24 7.85 3i9bN1 VAL 10 HA 0.00 -0.03 0.39 -0.75 4.13 3.74 3i9bN1 VAL 10 HB -0.02 0.35 0.44 -0.04 2.12 2.85 3i9bN1 VAL 10 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 3i9bN1 VAL 10 HG23 -0.00 -0.04 -0.21 -0.04 0.95 0.65 3i9bN1 LYS 11 H -0.02 0.29 -0.20 -0.55 8.42 7.94 3i9bN1 LYS 11 HA -0.09 0.02 0.21 -0.75 4.32 3.72 3i9bN1 LYS 11 HB2 -0.40 -0.48 0.30 -0.04 1.87 1.25 3i9bN1 LYS 11 HB3 -0.29 0.37 0.49 -0.04 1.79 2.31 3i9bN1 LYS 11 HG2 -0.10 -0.02 -0.51 -0.04 1.46 0.79 3i9bN1 LYS 11 HG3 -0.10 0.06 -0.19 -0.04 1.46 1.19 3i9bN1 LYS 11 HD2 -0.13 -0.03 0.01 -0.04 1.69 1.50 3i9bN1 LYS 11 HD3 -0.19 0.02 0.02 -0.04 1.68 1.49 3i9bN1 LYS 11 HE2 -0.06 0.00 -0.05 -0.04 2.99 2.84 3i9bN1 LYS 11 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 3i9bN1 ARG 12 H -0.27 0.07 0.11 -0.55 8.46 7.82 3i9bN1 ARG 12 HA -0.10 -0.04 0.41 -0.75 4.34 3.86 3i9bN1 ARG 12 HB2 -0.04 0.05 -0.17 -0.04 1.90 1.70 3i9bN1 ARG 12 HB3 -0.03 0.04 -0.01 -0.04 1.80 1.76 3i9bN1 ARG 12 HG2 -0.10 -0.03 0.06 -0.04 1.67 1.55 3i9bN1 ARG 12 HG3 -0.05 -0.00 -0.03 -0.04 1.67 1.55 3i9bN1 ARG 12 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.13 3i9bN1 ARG 12 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 3i9bN1 GLN 13 H 0.01 0.04 0.04 -0.55 8.47 8.01 3i9bN1 GLN 13 HA 0.08 0.17 0.21 -0.75 4.36 4.06 3i9bN1 GLN 13 HB2 0.07 -0.33 0.10 -0.04 2.15 1.96 3i9bN1 GLN 13 HB3 0.13 0.81 0.31 -0.04 2.02 3.24 3i9bN1 GLN 13 HG2 0.04 -0.20 0.23 -0.04 2.40 2.42 3i9bN1 GLN 13 HG3 0.05 -0.24 0.76 -0.04 2.39 2.92 3i9bN1 GLN 13 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 3i9bN1 GLN 13 HE22 0.01 -0.02 0.05 -0.04 7.69 7.69 3i9bN1 VAL 14 H 0.04 0.13 0.05 -0.55 8.24 7.91 3i9bN1 VAL 14 HA 0.02 0.09 0.53 -0.75 4.13 4.02 3i9bN1 VAL 14 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 3i9bN1 VAL 14 HG13 0.02 0.10 -0.00 -0.04 0.97 1.05 3i9bN1 VAL 14 HG23 0.04 -0.04 -0.11 -0.04 0.95 0.80 3i9bN1 ALA 15 H 0.02 0.23 0.20 -0.55 8.40 8.31 3i9bN1 ALA 15 HA 0.02 -0.15 0.55 -0.75 4.34 4.01 3i9bN1 ALA 15 HB3 0.01 0.15 0.23 -0.04 1.41 1.76 3i9bN1 SER 16 H 0.01 -0.21 0.27 -0.55 8.46 7.98 3i9bN1 SER 16 HA -0.00 0.36 0.45 -0.75 4.49 4.54 3i9bN1 SER 16 HB2 0.00 0.11 0.25 -0.04 3.95 4.27 3i9bN1 SER 16 HB3 -0.00 -0.03 0.38 -0.04 3.93 4.24 3i9bN1 GLY 17 H 0.00 -0.27 0.10 -0.55 8.43 7.72 3i9bN1 GLY 17 HA2 0.00 0.04 0.18 -0.51 4.01 3.73 3i9bN1 GLY 17 HA3 0.00 0.21 0.36 -0.51 4.01 4.08 3i9bN1 ARG 18 H -0.01 0.18 -0.05 -0.55 8.46 8.03 3i9bN1 ARG 18 HA -0.12 0.23 1.07 -0.75 4.34 4.76 3i9bN1 ARG 18 HB2 -0.11 -0.13 -0.00 -0.04 1.90 1.62 3i9bN1 ARG 18 HB3 -0.52 0.07 -0.00 -0.04 1.80 1.31 3i9bN1 ARG 18 HG2 -0.15 0.05 -0.09 -0.04 1.67 1.44 3i9bN1 ARG 18 HG3 -0.07 0.09 -0.46 -0.04 1.67 1.18 3i9bN1 ARG 18 HD2 0.01 0.04 -0.17 -0.04 3.22 3.06 3i9bN1 ARG 18 HD3 0.05 -0.14 -0.05 -0.04 3.22 3.04 3i9bN1 ALA 19 H -0.19 0.64 0.14 -0.55 8.40 8.44 3i9bN1 ALA 19 HA -0.01 0.13 0.82 -0.75 4.34 4.53 3i9bN1 ALA 19 HB3 -0.03 -0.01 -0.10 -0.04 1.41 1.23 3i9bN1 TYR 20 H 0.15 0.60 0.22 -0.55 8.29 8.71 3i9bN1 TYR 20 HA 0.02 0.29 1.08 -0.75 4.56 5.19 3i9bN1 TYR 20 HB2 0.03 0.13 0.26 -0.04 3.06 3.44 3i9bN1 TYR 20 HB3 0.03 -0.03 0.01 -0.04 2.98 2.94 3i9bN1 TYR 20 HD2 0.02 0.05 -0.00 -0.04 7.15 7.18 3i9bN1 TYR 20 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 3i9bN1 ILE 21 H 0.18 0.59 0.43 -0.55 8.25 8.90 3i9bN1 ILE 21 HA 0.11 0.28 1.35 -0.75 4.18 5.17 3i9bN1 ILE 21 HB 0.05 -0.11 0.23 -0.04 1.89 2.03 3i9bN1 ILE 21 HG12 0.06 0.05 -0.31 -0.04 1.49 1.25 3i9bN1 ILE 21 HG13 0.05 0.08 -0.23 -0.04 1.21 1.07 3i9bN1 ILE 21 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.78 3i9bN1 ILE 21 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 3i9bN1 HIS 22 H 0.15 0.82 0.34 -0.55 8.41 9.18 3i9bN1 HIS 22 HA 0.01 0.23 0.91 -0.75 4.63 5.03 3i9bN1 HIS 22 HB2 -0.01 0.03 0.04 -0.04 3.26 3.28 3i9bN1 HIS 22 HB3 0.00 -0.19 0.22 -0.04 3.20 3.20 3i9bN1 HIS 22 HD2 -0.00 -0.11 -0.14 -0.04 6.97 6.67 3i9bN1 HIS 22 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 3i9bN1 ALA 23 H -0.15 0.85 0.32 -0.55 8.40 8.87 3i9bN1 ALA 23 HA -0.06 0.08 0.85 -0.75 4.34 4.46 3i9bN1 ALA 23 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.27 3i9bN1 SER 24 H -0.05 0.38 0.30 -0.55 8.46 8.55 3i9bN1 SER 24 HA -0.06 0.16 0.81 -0.75 4.49 4.65 3i9bN1 SER 24 HB2 0.08 0.05 -0.06 -0.04 3.95 3.97 3i9bN1 SER 24 HB3 0.06 0.19 -0.05 -0.04 3.93 4.10 3i9bN1 TYR 25 H 0.23 0.05 0.22 -0.55 8.29 8.24 3i9bN1 TYR 25 HA 0.01 0.21 1.09 -0.75 4.56 5.11 3i9bN1 TYR 25 HB2 0.03 -0.04 0.15 -0.04 3.06 3.16 3i9bN1 TYR 25 HB3 0.00 0.05 0.04 -0.04 2.98 3.04 3i9bN1 TYR 25 HD2 0.01 -0.04 0.01 -0.04 7.15 7.09 3i9bN1 TYR 25 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 3i9bN1 ASN 26 H 0.15 0.03 0.16 -0.55 8.53 8.33 3i9bN1 ASN 26 HA 0.07 0.23 0.83 -0.75 4.76 5.14 3i9bN1 ASN 26 HB2 0.08 0.01 0.04 -0.04 2.88 2.98 3i9bN1 ASN 26 HB3 0.06 0.03 0.14 -0.04 2.79 2.98 3i9bN1 ASN 26 HD21 0.09 0.05 0.01 -0.04 7.03 7.15 3i9bN1 ASN 26 HD22 0.10 0.01 0.03 -0.04 7.74 7.85 3i9bN1 ASN 27 H 0.06 0.17 -0.38 -0.55 8.53 7.83 3i9bN1 ASN 27 HA 0.06 0.08 -0.18 -0.75 4.76 3.97 3i9bN1 ASN 27 HB2 0.07 0.27 -0.09 -0.04 2.88 3.09 3i9bN1 ASN 27 HB3 0.08 -0.03 -0.22 -0.04 2.79 2.58 3i9bN1 ASN 27 HD21 0.09 -0.02 -0.08 -0.04 7.03 6.98 3i9bN1 ASN 27 HD22 0.07 0.04 -0.14 -0.04 7.74 7.67 3i9bN1 THR 28 H 0.07 0.25 0.12 -0.55 8.28 8.17 3i9bN1 THR 28 HA 0.07 0.21 0.67 -0.75 4.39 4.58 3i9bN1 THR 28 HB 0.03 -0.04 -0.18 -0.04 4.32 4.09 3i9bN1 THR 28 HG23 0.03 0.05 -0.21 -0.04 1.22 1.06 3i9bN1 ILE 29 H 0.12 0.67 0.42 -0.55 8.25 8.92 3i9bN1 ILE 29 HA 0.12 0.14 1.06 -0.75 4.18 4.75 3i9bN1 ILE 29 HB 0.18 0.21 0.20 -0.04 1.89 2.45 3i9bN1 ILE 29 HG12 0.10 -0.07 0.03 -0.04 1.49 1.51 3i9bN1 ILE 29 HG13 0.09 0.05 -0.56 -0.04 1.21 0.75 3i9bN1 ILE 29 HG23 0.08 -0.02 -0.23 -0.04 0.93 0.71 3i9bN1 ILE 29 HD13 -0.16 0.01 -0.10 -0.04 0.88 0.58 3i9bN1 VAL 30 H 0.18 0.67 0.37 -0.55 8.24 8.91 3i9bN1 VAL 30 HA 0.13 0.40 1.08 -0.75 4.13 4.99 3i9bN1 VAL 30 HB 0.08 0.03 -0.04 -0.04 2.12 2.15 3i9bN1 VAL 30 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 3i9bN1 VAL 30 HG23 0.07 -0.05 -0.15 -0.04 0.95 0.78 3i9bN1 THR 31 H 0.17 0.52 0.32 -0.55 8.28 8.75 3i9bN1 THR 31 HA 0.26 0.12 1.22 -0.75 4.39 5.22 3i9bN1 THR 31 HB 0.11 -0.05 -0.05 -0.04 4.32 4.29 3i9bN1 THR 31 HG23 0.10 -0.00 0.06 -0.04 1.22 1.34 3i9bN1 ILE 32 H 0.12 0.59 0.36 -0.55 8.25 8.76 3i9bN1 ILE 32 HA 0.07 0.35 1.08 -0.75 4.18 4.93 3i9bN1 ILE 32 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 3i9bN1 ILE 32 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 3i9bN1 ILE 32 HG13 0.05 -0.12 -0.21 -0.04 1.21 0.89 3i9bN1 ILE 32 HG23 0.00 0.04 -0.10 -0.04 0.93 0.83 3i9bN1 ILE 32 HD13 -0.01 0.01 -0.28 -0.04 0.88 0.57 3i9bN1 THR 33 H 0.06 0.45 0.27 -0.55 8.28 8.51 3i9bN1 THR 33 HA 0.06 0.04 0.93 -0.75 4.39 4.66 3i9bN1 THR 33 HB 0.09 -0.20 -0.69 -0.04 4.32 3.48 3i9bN1 THR 33 HG23 0.16 0.05 -0.32 -0.04 1.22 1.07 3i9bN1 ASP 34 H 0.06 0.11 -0.08 -0.55 8.40 7.94 3i9bN1 ASP 34 HA 0.03 0.25 0.81 -0.75 4.63 4.97 3i9bN1 ASP 34 HB2 0.04 0.12 0.12 -0.04 2.71 2.95 3i9bN1 ASP 34 HB3 0.04 0.20 0.04 -0.04 2.70 2.95 3i9bN1 PRO 35 HA 0.01 0.14 0.32 -0.51 4.44 4.41 3i9bN1 PRO 35 HB2 0.02 -0.00 0.01 -0.04 2.28 2.26 3i9bN1 PRO 35 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 3i9bN1 PRO 35 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 3i9bN1 PRO 35 HG3 0.01 0.16 -0.04 -0.04 2.03 2.12 3i9bN1 PRO 35 HD2 0.03 0.12 0.16 -0.04 3.68 3.94 3i9bN1 PRO 35 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 3i9bN1 ASP 36 H 0.04 -0.11 -0.88 -0.55 8.40 6.90 3i9bN1 ASP 36 HA 0.04 0.25 0.85 -0.75 4.63 5.02 3i9bN1 ASP 36 HB2 0.03 -0.06 -0.05 -0.04 2.71 2.59 3i9bN1 ASP 36 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 3i9bN1 GLY 37 H 0.07 0.71 0.11 -0.55 8.43 8.77 3i9bN1 GLY 37 HA2 0.21 -0.00 0.29 -0.51 4.01 3.99 3i9bN1 GLY 37 HA3 0.12 0.18 0.62 -0.51 4.01 4.43 3i9bN1 ASN 38 H 0.05 -0.01 -0.19 -0.55 8.53 7.84 3i9bN1 ASN 38 HA 0.03 0.21 0.67 -0.75 4.76 4.91 3i9bN1 ASN 38 HB2 0.03 -0.08 0.11 -0.04 2.88 2.90 3i9bN1 ASN 38 HB3 0.03 0.10 0.00 -0.04 2.79 2.88 3i9bN1 ASN 38 HD21 0.01 0.00 -0.05 -0.04 7.03 6.96 3i9bN1 ASN 38 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 3i9bN1 PRO 39 HA 0.07 -0.03 0.31 -0.51 4.44 4.28 3i9bN1 PRO 39 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 3i9bN1 PRO 39 HB3 0.10 -0.00 -0.06 -0.04 2.02 2.01 3i9bN1 PRO 39 HG2 -0.02 0.00 0.04 -0.04 2.03 2.02 3i9bN1 PRO 39 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 3i9bN1 PRO 39 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 3i9bN1 PRO 39 HD3 0.02 0.56 0.54 -0.04 3.65 4.72 3i9bN1 ILE 40 H 0.03 0.64 0.52 -0.55 8.25 8.90 3i9bN1 ILE 40 HA -0.05 0.17 0.83 -0.75 4.18 4.38 3i9bN1 ILE 40 HB -0.08 0.04 -0.04 -0.04 1.89 1.77 3i9bN1 ILE 40 HG12 0.02 -0.24 -0.25 -0.04 1.49 0.99 3i9bN1 ILE 40 HG13 0.02 0.01 -0.24 -0.04 1.21 0.96 3i9bN1 ILE 40 HG23 -0.29 -0.00 -0.06 -0.04 0.93 0.54 3i9bN1 ILE 40 HD13 0.06 0.03 -0.17 -0.04 0.88 0.76 3i9bN1 THR 41 H 0.03 0.46 0.37 -0.55 8.28 8.58 3i9bN1 THR 41 HA -0.07 0.06 0.39 -0.75 4.39 4.02 3i9bN1 THR 41 HB -0.29 0.26 0.05 -0.04 4.32 4.30 3i9bN1 THR 41 HG23 -0.12 -0.05 -0.31 -0.04 1.22 0.69 3i9bN1 TRP 42 H -0.45 0.34 0.27 -0.55 7.97 7.58 3i9bN1 TRP 42 HA -0.02 0.09 0.84 -0.75 4.62 4.78 3i9bN1 TRP 42 HB2 -0.01 0.03 0.18 -0.04 3.23 3.38 3i9bN1 TRP 42 HB3 -0.02 -0.00 -0.01 -0.04 3.23 3.16 3i9bN1 TRP 42 HD1 -0.04 -0.00 -0.20 -0.04 7.22 6.94 3i9bN1 TRP 42 HE1 -0.03 0.04 -0.07 -0.04 10.20 10.10 3i9bN1 TRP 42 HE3 -0.01 0.05 -0.19 -0.04 7.59 7.39 3i9bN1 TRP 42 HZ2 -0.02 0.03 -0.06 -0.04 7.44 7.35 3i9bN1 TRP 42 HZ3 -0.01 -0.12 -0.17 -0.04 7.13 6.79 3i9bN1 TRP 42 HH2 -0.01 -0.00 -0.08 -0.04 7.19 7.05 3i9bN1 SER 43 H 0.40 0.65 0.44 -0.55 8.46 9.40 3i9bN1 SER 43 HA -0.25 0.06 0.46 -0.75 4.49 4.01 3i9bN1 SER 43 HB2 -0.16 0.22 -0.16 -0.04 3.95 3.81 3i9bN1 SER 43 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.82 3i9bN1 SER 44 H 0.06 0.27 0.26 -0.55 8.46 8.50 3i9bN1 SER 44 HA 0.11 0.17 0.47 -0.75 4.49 4.48 3i9bN1 SER 44 HB2 0.14 0.29 0.31 -0.04 3.95 4.65 3i9bN1 SER 44 HB3 0.28 0.14 -0.13 -0.04 3.93 4.17 3i9bN1 GLY 45 H 0.09 0.39 0.22 -0.55 8.43 8.58 3i9bN1 GLY 45 HA2 0.09 0.06 0.32 -0.51 4.01 3.96 3i9bN1 GLY 45 HA3 0.12 0.07 0.34 -0.51 4.01 4.02 3i9bN1 GLY 46 H 0.11 -0.00 -0.40 -0.55 8.43 7.59 3i9bN1 GLY 46 HA2 0.09 0.41 0.45 -0.51 4.01 4.44 3i9bN1 GLY 46 HA3 0.10 -0.02 0.23 -0.51 4.01 3.81 3i9bN1 VAL 47 H 0.06 0.37 -0.03 -0.55 8.24 8.09 3i9bN1 VAL 47 HA -0.03 0.13 0.55 -0.75 4.13 4.03 3i9bN1 VAL 47 HB -0.09 -0.03 0.13 -0.04 2.12 2.09 3i9bN1 VAL 47 HG13 -0.20 0.03 0.04 -0.04 0.97 0.80 3i9bN1 VAL 47 HG23 -0.08 -0.00 0.08 -0.04 0.95 0.90 3i9bN1 ILE 48 H -0.03 0.28 -0.14 -0.55 8.25 7.82 3i9bN1 ILE 48 HA -0.12 0.13 0.42 -0.75 4.18 3.85 3i9bN1 ILE 48 HB -0.14 -0.00 0.09 -0.04 1.89 1.80 3i9bN1 ILE 48 HG12 -0.04 0.21 -0.15 -0.04 1.49 1.47 3i9bN1 ILE 48 HG13 -0.08 -0.04 -0.16 -0.04 1.21 0.89 3i9bN1 ILE 48 HG23 -0.25 -0.00 0.08 -0.04 0.93 0.72 3i9bN1 ILE 48 HD13 -0.10 0.01 -0.17 -0.04 0.88 0.58 3i9bN1 GLY 49 H -0.05 0.33 -1.13 -0.55 8.43 7.04 3i9bN1 GLY 49 HA2 -0.02 0.03 0.28 -0.51 4.01 3.80 3i9bN1 GLY 49 HA3 -0.09 0.02 0.33 -0.51 4.01 3.76 3i9bN1 TYR 50 H -0.05 0.22 -0.62 -0.55 8.29 7.29 3i9bN1 TYR 50 HA 0.03 0.01 0.44 -0.75 4.56 4.29 3i9bN1 TYR 50 HB2 0.02 0.09 0.01 -0.04 3.06 3.14 3i9bN1 TYR 50 HB3 0.04 -0.13 -0.32 -0.04 2.98 2.52 3i9bN1 TYR 50 HD2 0.03 -0.03 0.01 -0.04 7.15 7.11 3i9bN1 TYR 50 HE2 0.12 -0.07 -0.01 -0.04 6.85 6.86 3i9bN1 LYS 51 H 0.15 0.18 0.19 -0.55 8.42 8.38 3i9bN1 LYS 51 HA 0.08 0.16 0.79 -0.75 4.32 4.60 3i9bN1 LYS 51 HB2 0.07 0.16 -0.09 -0.04 1.87 1.97 3i9bN1 LYS 51 HB3 0.07 -0.01 0.06 -0.04 1.79 1.87 3i9bN1 LYS 51 HG2 0.04 -0.05 -0.10 -0.04 1.46 1.31 3i9bN1 LYS 51 HG3 0.05 -0.13 0.13 -0.04 1.46 1.47 3i9bN1 LYS 51 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3i9bN1 LYS 51 HD3 0.04 0.06 0.01 -0.04 1.68 1.75 3i9bN1 LYS 51 HE2 0.05 0.05 -0.01 -0.04 2.99 3.03 3i9bN1 LYS 51 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 3i9bN1 GLY 52 H 0.05 0.19 0.15 -0.55 8.43 8.26 3i9bN1 GLY 52 HA2 0.03 0.10 0.37 -0.51 4.01 3.99 3i9bN1 GLY 52 HA3 0.02 0.08 0.57 -0.51 4.01 4.16 3i9bN1 SER 53 H 0.00 0.22 0.23 -0.55 8.46 8.38 3i9bN1 SER 53 HA 0.02 0.15 0.61 -0.75 4.49 4.52 3i9bN1 SER 53 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 3i9bN1 SER 53 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 3i9bN1 ARG 54 H -0.03 0.21 -0.31 -0.55 8.46 7.78 3i9bN1 ARG 54 HA -0.14 0.07 0.40 -0.75 4.34 3.91 3i9bN1 ARG 54 HB2 -0.10 0.04 0.18 -0.04 1.90 1.98 3i9bN1 ARG 54 HB3 -0.15 0.01 -0.04 -0.04 1.80 1.59 3i9bN1 ARG 54 HG2 -1.04 -0.03 0.06 -0.04 1.67 0.62 3i9bN1 ARG 54 HG3 -0.31 -0.02 0.09 -0.04 1.67 1.39 3i9bN1 ARG 54 HD2 -0.09 0.03 0.08 -0.04 3.22 3.20 3i9bN1 ARG 54 HD3 -0.16 -0.00 0.05 -0.04 3.22 3.07 3i9bN1 LYS 55 H 0.01 0.32 -0.73 -0.55 8.42 7.47 3i9bN1 LYS 55 HA 0.12 0.09 0.40 -0.75 4.32 4.17 3i9bN1 LYS 55 HB2 0.06 0.34 0.07 -0.04 1.87 2.30 3i9bN1 LYS 55 HB3 0.09 -0.21 0.00 -0.04 1.79 1.63 3i9bN1 LYS 55 HG2 0.14 0.03 -0.61 -0.04 1.46 0.98 3i9bN1 LYS 55 HG3 0.07 0.09 -0.40 -0.04 1.46 1.17 3i9bN1 LYS 55 HD2 0.10 -0.21 -0.23 -0.04 1.69 1.31 3i9bN1 LYS 55 HD3 0.09 0.15 -0.11 -0.04 1.68 1.77 3i9bN1 LYS 55 HE2 0.06 0.05 0.05 -0.04 2.99 3.11 3i9bN1 LYS 55 HE3 0.07 0.01 0.01 -0.04 2.99 3.03 3i9bN1 GLY 56 H 0.02 0.32 -0.37 -0.55 8.43 7.86 3i9bN1 GLY 56 HA2 0.03 -0.04 0.13 -0.51 4.01 3.61 3i9bN1 GLY 56 HA3 0.03 0.19 0.07 -0.51 4.01 3.78 3i9bN1 THR 57 H 0.01 0.19 -0.98 -0.55 8.28 6.95 3i9bN1 THR 57 HA 0.02 0.14 0.42 -0.75 4.39 4.21 3i9bN1 THR 57 HB 0.06 -0.15 0.08 -0.04 4.32 4.27 3i9bN1 THR 57 HG23 0.06 -0.06 0.03 -0.04 1.22 1.20 3i9bN1 PRO 58 HA 0.03 0.01 0.39 -0.51 4.44 4.37 3i9bN1 PRO 58 HB2 0.05 0.07 -0.03 -0.04 2.28 2.33 3i9bN1 PRO 58 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 3i9bN1 PRO 58 HG2 0.08 -0.03 0.09 -0.04 2.03 2.13 3i9bN1 PRO 58 HG3 0.03 0.12 0.07 -0.04 2.03 2.21 3i9bN1 PRO 58 HD2 0.04 0.12 0.24 -0.04 3.68 4.03 3i9bN1 PRO 58 HD3 0.02 0.18 0.23 -0.04 3.65 4.04 3i9bN1 TYR 59 H 0.19 0.14 -0.22 -0.55 8.29 7.85 3i9bN1 TYR 59 HA 0.04 0.10 0.35 -0.75 4.56 4.30 3i9bN1 TYR 59 HB2 0.05 0.04 0.07 -0.04 3.06 3.18 3i9bN1 TYR 59 HB3 0.08 -0.02 0.05 -0.04 2.98 3.05 3i9bN1 TYR 59 HD2 0.18 -0.00 -0.01 -0.04 7.15 7.28 3i9bN1 TYR 59 HE2 0.10 0.04 -0.01 -0.04 6.85 6.94 3i9bN1 ALA 60 H 0.14 0.20 -0.22 -0.55 8.40 7.97 3i9bN1 ALA 60 HA -0.23 0.06 0.50 -0.75 4.34 3.91 3i9bN1 ALA 60 HB3 0.28 0.06 0.12 -0.04 1.41 1.83 3i9bN1 ALA 61 H 0.03 0.54 -0.19 -0.55 8.40 8.23 3i9bN1 ALA 61 HA 0.01 -0.04 0.21 -0.75 4.34 3.77 3i9bN1 ALA 61 HB3 0.01 0.06 -0.00 -0.04 1.41 1.44 3i9bN1 GLN 62 H -0.08 0.16 -1.26 -0.55 8.47 6.76 3i9bN1 GLN 62 HA -0.02 0.14 0.52 -0.75 4.36 4.24 3i9bN1 GLN 62 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.07 3i9bN1 GLN 62 HB3 -0.09 0.37 0.25 -0.04 2.02 2.52 3i9bN1 GLN 62 HG2 -0.05 -0.01 -0.19 -0.04 2.40 2.10 3i9bN1 GLN 62 HG3 -0.00 -0.00 -0.08 -0.04 2.39 2.26 3i9bN1 GLN 62 HE21 0.19 -0.02 -0.01 -0.04 6.97 7.09 3i9bN1 GLN 62 HE22 0.08 -0.01 0.00 -0.04 7.69 7.72 3i9bN1 LEU 63 H -0.28 0.46 0.20 -0.55 8.37 8.20 3i9bN1 LEU 63 HA -0.12 0.02 0.34 -0.75 4.35 3.84 3i9bN1 LEU 63 HB2 -0.27 0.02 0.16 -0.04 1.64 1.51 3i9bN1 LEU 63 HB3 -0.19 -0.01 0.07 -0.04 1.64 1.47 3i9bN1 LEU 63 HG -1.00 0.04 0.07 -0.04 1.64 0.70 3i9bN1 LEU 63 HD13 -0.17 0.01 0.03 -0.04 0.93 0.76 3i9bN1 LEU 63 HD23 -0.15 -0.02 0.07 -0.04 0.89 0.76 3i9bN1 ALA 64 H -0.09 0.73 -0.43 -0.55 8.40 8.06 3i9bN1 ALA 64 HA -0.06 -0.03 0.29 -0.75 4.34 3.79 3i9bN1 ALA 64 HB3 0.00 -0.02 -0.17 -0.04 1.41 1.18 3i9bN1 ALA 65 H -0.02 0.37 -0.26 -0.55 8.40 7.94 3i9bN1 ALA 65 HA 0.01 -0.05 0.27 -0.75 4.34 3.81 3i9bN1 ALA 65 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 3i9bN1 LEU 66 H -0.04 0.41 -0.67 -0.55 8.37 7.52 3i9bN1 LEU 66 HA -0.02 0.09 0.55 -0.75 4.35 4.21 3i9bN1 LEU 66 HB2 -0.05 0.06 0.17 -0.04 1.64 1.78 3i9bN1 LEU 66 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.54 3i9bN1 LEU 66 HG -0.03 0.09 -0.22 -0.04 1.64 1.44 3i9bN1 LEU 66 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 3i9bN1 LEU 66 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3i9bN1 ASP 67 H -0.06 0.68 0.19 -0.55 8.40 8.66 3i9bN1 ASP 67 HA -0.06 -0.01 0.33 -0.75 4.63 4.13 3i9bN1 ASP 67 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.68 3i9bN1 ASP 67 HB3 -0.08 0.03 0.09 -0.04 2.70 2.70 3i9bN1 ALA 68 H -0.05 0.45 -0.90 -0.55 8.40 7.36 3i9bN1 ALA 68 HA -0.08 0.02 0.23 -0.75 4.34 3.76 3i9bN1 ALA 68 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.32 3i9bN1 ALA 69 H -0.02 0.50 0.03 -0.55 8.40 8.36 3i9bN1 ALA 69 HA -0.02 -0.09 0.30 -0.75 4.34 3.78 3i9bN1 ALA 69 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 3i9bN1 LYS 70 H -0.03 1.01 -0.26 -0.55 8.42 8.59 3i9bN1 LYS 70 HA -0.01 -0.01 0.28 -0.75 4.32 3.82 3i9bN1 LYS 70 HB2 -0.04 0.04 -0.11 -0.04 1.87 1.72 3i9bN1 LYS 70 HB3 -0.03 0.03 -0.09 -0.04 1.79 1.65 3i9bN1 LYS 70 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 3i9bN1 LYS 70 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.36 3i9bN1 LYS 70 HD2 -0.03 -0.05 -0.11 -0.04 1.69 1.45 3i9bN1 LYS 70 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 3i9bN1 LYS 70 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 3i9bN1 LYS 70 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 3i9bN1 LYS 71 H -0.05 0.71 -0.42 -0.55 8.42 8.11 3i9bN1 LYS 71 HA -0.02 0.02 0.63 -0.75 4.32 4.20 3i9bN1 LYS 71 HB2 -0.12 0.20 0.18 -0.04 1.87 2.10 3i9bN1 LYS 71 HB3 -0.14 -0.08 0.08 -0.04 1.79 1.60 3i9bN1 LYS 71 HG2 -0.08 -0.09 0.06 -0.04 1.46 1.31 3i9bN1 LYS 71 HG3 -0.09 0.11 0.08 -0.04 1.46 1.52 3i9bN1 LYS 71 HD2 -0.20 0.07 0.07 -0.04 1.69 1.59 3i9bN1 LYS 71 HD3 -0.22 -0.08 0.09 -0.04 1.68 1.43 3i9bN1 LYS 71 HE2 -0.15 -0.05 0.04 -0.04 2.99 2.79 3i9bN1 LYS 71 HE3 -0.13 -0.00 0.03 -0.04 2.99 2.85 3i9bN1 ALA 72 H -0.03 0.38 -0.05 -0.55 8.40 8.15 3i9bN1 ALA 72 HA -0.04 0.10 0.54 -0.75 4.34 4.19 3i9bN1 ALA 72 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.28 3i9bN1 MET 73 H 0.01 0.80 -0.06 -0.55 8.47 8.67 3i9bN1 MET 73 HA 0.02 0.16 0.41 -0.75 4.52 4.36 3i9bN1 MET 73 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 3i9bN1 MET 73 HB3 0.01 -0.00 -0.02 -0.04 2.03 1.98 3i9bN1 MET 73 HG2 0.00 -0.02 -0.13 -0.04 2.63 2.43 3i9bN1 MET 73 HG3 -0.00 -0.04 -0.24 -0.04 2.56 2.24 3i9bN1 MET 73 HE3 -0.00 0.01 -0.05 -0.04 2.10 2.02 3i9bN1 ALA 74 H 0.05 0.34 -0.22 -0.55 8.40 8.02 3i9bN1 ALA 74 HA 0.04 0.02 0.37 -0.75 4.34 4.02 3i9bN1 ALA 74 HB3 0.10 0.06 0.10 -0.04 1.41 1.63 3i9bN1 TYR 75 H 0.28 0.30 -0.36 -0.55 8.29 7.96 3i9bN1 TYR 75 HA -0.00 0.01 0.46 -0.75 4.56 4.27 3i9bN1 TYR 75 HB2 -0.00 0.07 0.09 -0.04 3.06 3.18 3i9bN1 TYR 75 HB3 0.00 -0.08 0.13 -0.04 2.98 2.99 3i9bN1 TYR 75 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 3i9bN1 TYR 75 HE2 -0.00 -0.02 0.00 -0.04 6.85 6.79 3i9bN1 GLY 76 H 0.06 0.42 -1.15 -0.55 8.43 7.22 3i9bN1 GLY 76 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 3i9bN1 GLY 76 HA3 0.03 -0.15 0.39 -0.51 4.01 3.77 3i9bN1 MET 77 H 0.05 0.49 0.11 -0.55 8.47 8.57 3i9bN1 MET 77 HA 0.03 -0.10 0.72 -0.75 4.52 4.41 3i9bN1 MET 77 HB2 0.04 0.17 -0.11 -0.04 2.15 2.20 3i9bN1 MET 77 HB3 0.02 -0.05 -0.44 -0.04 2.03 1.51 3i9bN1 MET 77 HG2 0.01 0.03 -0.19 -0.04 2.63 2.43 3i9bN1 MET 77 HG3 0.01 -0.04 -0.27 -0.04 2.56 2.21 3i9bN1 MET 77 HE3 0.02 0.07 -0.04 -0.04 2.10 2.11 3i9bN1 GLN 78 H 0.01 -0.15 0.13 -0.55 8.47 7.91 3i9bN1 GLN 78 HA 0.01 0.28 0.84 -0.75 4.36 4.73 3i9bN1 GLN 78 HB2 0.01 -0.07 0.08 -0.04 2.15 2.12 3i9bN1 GLN 78 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 3i9bN1 GLN 78 HG2 0.01 0.24 -0.30 -0.04 2.40 2.31 3i9bN1 GLN 78 HG3 0.01 0.02 -0.39 -0.04 2.39 1.99 3i9bN1 GLN 78 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3i9bN1 GLN 78 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3i9bN1 SER 79 H 0.00 0.12 0.05 -0.55 8.46 8.08 3i9bN1 SER 79 HA -0.01 0.21 1.09 -0.75 4.49 5.03 3i9bN1 SER 79 HB2 -0.01 0.07 0.19 -0.04 3.95 4.16 3i9bN1 SER 79 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 3i9bN1 VAL 80 H -0.01 0.17 -0.09 -0.55 8.24 7.76 3i9bN1 VAL 80 HA -0.03 0.40 0.49 -0.75 4.13 4.23 3i9bN1 VAL 80 HB -0.04 -0.02 -0.35 -0.04 2.12 1.67 3i9bN1 VAL 80 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.56 3i9bN1 VAL 80 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 3i9bN1 ASP 81 H -0.06 0.48 0.28 -0.55 8.40 8.55 3i9bN1 ASP 81 HA -0.04 0.03 0.93 -0.75 4.63 4.80 3i9bN1 ASP 81 HB2 -0.07 -0.01 0.20 -0.04 2.71 2.79 3i9bN1 ASP 81 HB3 -0.05 0.06 0.05 -0.04 2.70 2.72 3i9bN1 VAL 82 H -0.05 0.33 0.20 -0.55 8.24 8.18 3i9bN1 VAL 82 HA -0.10 0.20 0.84 -0.75 4.13 4.31 3i9bN1 VAL 82 HB -0.03 -0.03 0.07 -0.04 2.12 2.09 3i9bN1 VAL 82 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3i9bN1 VAL 82 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.78 3i9bN1 ILE 83 H -0.09 0.70 0.43 -0.55 8.25 8.73 3i9bN1 ILE 83 HA -0.01 0.29 0.95 -0.75 4.18 4.66 3i9bN1 ILE 83 HB -0.34 -0.02 0.11 -0.04 1.89 1.60 3i9bN1 ILE 83 HG12 0.00 0.08 0.09 -0.04 1.49 1.61 3i9bN1 ILE 83 HG13 -0.13 0.05 -0.25 -0.04 1.21 0.83 3i9bN1 ILE 83 HG23 0.30 -0.03 -0.15 -0.04 0.93 1.00 3i9bN1 ILE 83 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 3i9bN1 VAL 84 H 0.03 0.44 0.30 -0.55 8.24 8.46 3i9bN1 VAL 84 HA 0.06 0.19 1.26 -0.75 4.13 4.89 3i9bN1 VAL 84 HB 0.01 0.04 -0.04 -0.04 2.12 2.09 3i9bN1 VAL 84 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 3i9bN1 VAL 84 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 3i9bN1 ARG 85 H 0.04 0.64 0.41 -0.55 8.46 9.00 3i9bN1 ARG 85 HA 0.01 0.07 0.83 -0.75 4.34 4.49 3i9bN1 ARG 85 HB2 0.06 0.01 0.21 -0.04 1.90 2.14 3i9bN1 ARG 85 HB3 0.00 -0.05 0.14 -0.04 1.80 1.85 3i9bN1 ARG 85 HG2 0.05 0.65 0.19 -0.04 1.67 2.52 3i9bN1 ARG 85 HG3 0.09 -0.17 -0.47 -0.04 1.67 1.08 3i9bN1 ARG 85 HD2 0.08 -0.07 -0.03 -0.04 3.22 3.16 3i9bN1 ARG 85 HD3 0.05 -0.06 0.04 -0.04 3.22 3.22 3i9bN1 GLY 86 H -0.03 0.13 0.19 -0.55 8.43 8.17 3i9bN1 GLY 86 HA2 -0.08 0.02 0.43 -0.51 4.01 3.88 3i9bN1 GLY 86 HA3 -0.15 0.28 1.12 -0.51 4.01 4.74 3i9bN1 THR 87 H -0.14 0.23 0.17 -0.55 8.28 7.99 3i9bN1 THR 87 HA -0.07 0.18 0.76 -0.75 4.39 4.50 3i9bN1 THR 87 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 3i9bN1 THR 87 HG23 -0.01 0.00 0.13 -0.04 1.22 1.30 3i9bN1 GLY 88 H -0.20 0.09 -0.07 -0.55 8.43 7.71 3i9bN1 GLY 88 HA2 -0.59 0.09 0.28 -0.51 4.01 3.27 3i9bN1 GLY 88 HA3 -0.23 -0.01 0.14 -0.51 4.01 3.40 3i9bN1 ALA 89 H -0.19 0.22 0.20 -0.55 8.40 8.09 3i9bN1 ALA 89 HA -0.06 0.10 0.45 -0.75 4.34 4.07 3i9bN1 ALA 89 HB3 -0.03 0.04 0.23 -0.04 1.41 1.61 3i9bN1 GLY 90 H -0.02 0.30 -0.07 -0.55 8.43 8.09 3i9bN1 GLY 90 HA2 0.00 -0.04 0.25 -0.51 4.01 3.71 3i9bN1 GLY 90 HA3 0.00 0.04 0.23 -0.51 4.01 3.77 3i9bN1 ARG 91 H -0.04 1.13 -0.49 -0.55 8.46 8.50 3i9bN1 ARG 91 HA -0.02 0.02 0.28 -0.75 4.34 3.86 3i9bN1 ARG 91 HB2 -0.07 0.18 -0.10 -0.04 1.90 1.88 3i9bN1 ARG 91 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 3i9bN1 ARG 91 HG2 -0.02 -0.05 -0.23 -0.04 1.67 1.33 3i9bN1 ARG 91 HG3 -0.03 -0.06 -0.13 -0.04 1.67 1.42 3i9bN1 ARG 91 HD2 -0.02 -0.00 -0.09 -0.04 3.22 3.07 3i9bN1 ARG 91 HD3 -0.05 0.00 -0.14 -0.04 3.22 2.99 3i9bN1 GLU 92 H -0.01 0.26 0.04 -0.55 8.60 8.34 3i9bN1 GLU 92 HA -0.00 0.07 0.33 -0.75 4.29 3.93 3i9bN1 GLU 92 HB2 -0.00 0.08 0.12 -0.04 2.09 2.25 3i9bN1 GLU 92 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 3i9bN1 GLU 92 HG2 0.00 0.05 -0.03 -0.04 2.34 2.32 3i9bN1 GLU 92 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 3i9bN1 GLN 93 H 0.01 0.09 -0.21 -0.55 8.47 7.80 3i9bN1 GLN 93 HA 0.01 0.01 0.20 -0.75 4.36 3.82 3i9bN1 GLN 93 HB2 0.02 -0.13 -0.01 -0.04 2.15 1.99 3i9bN1 GLN 93 HB3 0.01 0.17 -0.26 -0.04 2.02 1.90 3i9bN1 GLN 93 HG2 0.05 0.14 -0.21 -0.04 2.40 2.33 3i9bN1 GLN 93 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.29 3i9bN1 GLN 93 HE21 0.04 0.02 -0.07 -0.04 6.97 6.93 3i9bN1 GLN 93 HE22 0.07 0.02 -0.08 -0.04 7.69 7.65 3i9bN1 ALA 94 H 0.00 0.29 -0.94 -0.55 8.40 7.21 3i9bN1 ALA 94 HA 0.00 0.09 0.39 -0.75 4.34 4.06 3i9bN1 ALA 94 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 3i9bN1 ILE 95 H 0.00 0.35 0.05 -0.55 8.25 8.11 3i9bN1 ILE 95 HA 0.00 0.03 0.32 -0.75 4.18 3.77 3i9bN1 ILE 95 HB 0.00 -0.07 0.14 -0.04 1.89 1.91 3i9bN1 ILE 95 HG12 0.00 0.14 0.11 -0.04 1.49 1.70 3i9bN1 ILE 95 HG13 -0.00 -0.03 -0.01 -0.04 1.21 1.12 3i9bN1 ILE 95 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 3i9bN1 ILE 95 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 3i9bN1 ARG 96 H 0.00 0.32 -0.14 -0.55 8.46 8.09 3i9bN1 ARG 96 HA 0.00 0.03 0.29 -0.75 4.34 3.90 3i9bN1 ARG 96 HB2 0.01 0.06 -0.07 -0.04 1.90 1.86 3i9bN1 ARG 96 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 3i9bN1 ARG 96 HG2 0.01 0.02 -0.03 -0.04 1.67 1.62 3i9bN1 ARG 96 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 3i9bN1 ARG 96 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 3i9bN1 ARG 96 HD3 0.01 -0.07 -0.22 -0.04 3.22 2.89 3i9bN1 ALA 97 H 0.00 0.54 -0.49 -0.55 8.40 7.91 3i9bN1 ALA 97 HA 0.00 -0.04 0.46 -0.75 4.34 4.01 3i9bN1 ALA 97 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3i9bN1 LEU 98 H 0.00 0.68 -0.13 -0.55 8.37 8.37 3i9bN1 LEU 98 HA -0.00 0.02 0.50 -0.75 4.35 4.11 3i9bN1 LEU 98 HB2 -0.00 0.16 0.11 -0.04 1.64 1.87 3i9bN1 LEU 98 HB3 -0.01 -0.11 0.11 -0.04 1.64 1.59 3i9bN1 LEU 98 HG 0.00 0.16 -0.05 -0.04 1.64 1.71 3i9bN1 LEU 98 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.74 3i9bN1 LEU 98 HD23 0.00 -0.04 -0.05 -0.04 0.89 0.76 3i9bN1 GLN 99 H 0.00 0.26 -0.86 -0.55 8.47 7.32 3i9bN1 GLN 99 HA -0.00 0.11 0.66 -0.75 4.36 4.38 3i9bN1 GLN 99 HB2 0.00 0.12 0.25 -0.04 2.15 2.47 3i9bN1 GLN 99 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 3i9bN1 GLN 99 HG2 0.00 0.28 -0.14 -0.04 2.40 2.49 3i9bN1 GLN 99 HG3 0.00 -0.15 0.03 -0.04 2.39 2.23 3i9bN1 GLN 99 HE21 -0.00 0.01 -0.09 -0.04 6.97 6.85 3i9bN1 GLN 99 HE22 0.00 -0.08 -0.13 -0.04 7.69 7.43 3i9bN1 ALA 100 H 0.00 0.31 0.10 -0.55 8.40 8.27 3i9bN1 ALA 100 HA 0.00 0.04 0.29 -0.75 4.34 3.92 3i9bN1 ALA 100 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 3i9bN1 SER 101 H -0.00 0.12 -0.77 -0.55 8.46 7.26 3i9bN1 SER 101 HA -0.00 -0.03 0.27 -0.75 4.49 3.97 3i9bN1 SER 101 HB2 -0.01 -0.07 -0.03 -0.04 3.95 3.80 3i9bN1 SER 101 HB3 -0.00 0.11 0.11 -0.04 3.93 4.10 3i9bN1 GLY 102 H -0.00 0.18 -0.06 -0.55 8.43 8.00 3i9bN1 GLY 102 HA2 -0.00 0.02 0.23 -0.51 4.01 3.75 3i9bN1 GLY 102 HA3 -0.00 0.13 0.79 -0.51 4.01 4.42 3i9bN1 LEU 103 H -0.00 -0.05 0.10 -0.55 8.37 7.87 3i9bN1 LEU 103 HA -0.00 0.22 0.87 -0.75 4.35 4.69 3i9bN1 LEU 103 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.59 3i9bN1 LEU 103 HB3 -0.00 0.03 0.02 -0.04 1.64 1.64 3i9bN1 LEU 103 HG -0.00 -0.09 -0.20 -0.04 1.64 1.31 3i9bN1 LEU 103 HD13 0.00 -0.02 -0.35 -0.04 0.93 0.53 3i9bN1 LEU 103 HD23 -0.00 -0.04 -0.19 -0.04 0.89 0.61 3i9bN1 GLN 104 H -0.00 0.68 0.31 -0.55 8.47 8.91 3i9bN1 GLN 104 HA -0.00 0.16 0.75 -0.75 4.36 4.51 3i9bN1 GLN 104 HB2 -0.00 0.03 0.01 -0.04 2.15 2.15 3i9bN1 GLN 104 HB3 -0.00 -0.11 0.18 -0.04 2.02 2.05 3i9bN1 GLN 104 HG2 -0.00 0.03 -0.30 -0.04 2.40 2.08 3i9bN1 GLN 104 HG3 -0.00 0.03 -0.06 -0.04 2.39 2.32 3i9bN1 GLN 104 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 3i9bN1 GLN 104 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 3i9bN1 VAL 105 H -0.01 0.31 0.02 -0.55 8.24 8.01 3i9bN1 VAL 105 HA -0.02 0.27 0.51 -0.75 4.13 4.14 3i9bN1 VAL 105 HB -0.01 -0.08 -0.01 -0.04 2.12 1.98 3i9bN1 VAL 105 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3i9bN1 VAL 105 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 3i9bN1 LYS 106 H -0.01 0.53 0.28 -0.55 8.42 8.66 3i9bN1 LYS 106 HA -0.01 -0.03 0.27 -0.75 4.32 3.79 3i9bN1 LYS 106 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 3i9bN1 LYS 106 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.68 3i9bN1 LYS 106 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 3i9bN1 LYS 106 HG3 -0.01 0.12 -0.07 -0.04 1.46 1.46 3i9bN1 LYS 106 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 3i9bN1 LYS 106 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.64 3i9bN1 LYS 106 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3i9bN1 LYS 106 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 3i9bN1 SER 107 H -0.02 0.17 0.09 -0.55 8.46 8.16 3i9bN1 SER 107 HA -0.01 0.17 0.67 -0.75 4.49 4.56 3i9bN1 SER 107 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 3i9bN1 SER 107 HB3 -0.01 0.09 -0.13 -0.04 3.93 3.84 3i9bN1 ILE 108 H -0.01 0.19 0.17 -0.55 8.25 8.05 3i9bN1 ILE 108 HA -0.02 0.33 1.05 -0.75 4.18 4.78 3i9bN1 ILE 108 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 3i9bN1 ILE 108 HG12 -0.01 -0.00 -0.08 -0.04 1.49 1.36 3i9bN1 ILE 108 HG13 -0.01 0.01 -0.32 -0.04 1.21 0.85 3i9bN1 ILE 108 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.61 3i9bN1 ILE 108 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 3i9bN1 VAL 109 H -0.01 0.46 0.19 -0.55 8.24 8.33 3i9bN1 VAL 109 HA 0.00 0.12 0.88 -0.75 4.13 4.38 3i9bN1 VAL 109 HB -0.00 0.04 0.10 -0.04 2.12 2.21 3i9bN1 VAL 109 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.73 3i9bN1 VAL 109 HG23 -0.00 -0.01 -0.21 -0.04 0.95 0.69 3i9bN1 ASP 110 H 0.01 0.17 0.17 -0.55 8.40 8.20 3i9bN1 ASP 110 HA 0.02 0.09 0.93 -0.75 4.63 4.92 3i9bN1 ASP 110 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 3i9bN1 ASP 110 HB3 0.01 -0.00 0.16 -0.04 2.70 2.83 3i9bN1 ASP 111 H 0.03 0.64 0.21 -0.55 8.40 8.73 3i9bN1 ASP 111 HA 0.03 0.12 0.73 -0.75 4.63 4.75 3i9bN1 ASP 111 HB2 0.04 0.04 -0.20 -0.04 2.71 2.56 3i9bN1 ASP 111 HB3 0.07 -0.01 0.10 -0.04 2.70 2.82 3i9bN1 THR 112 H 0.02 0.17 0.06 -0.55 8.28 7.99 3i9bN1 THR 112 HA 0.02 0.21 1.04 -0.75 4.39 4.89 3i9bN1 THR 112 HB 0.02 0.04 0.00 -0.04 4.32 4.34 3i9bN1 THR 112 HG23 0.00 -0.06 0.07 -0.04 1.22 1.19 3i9bN1 PRO 113 HA -0.01 0.04 0.34 -0.51 4.44 4.30 3i9bN1 PRO 113 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 3i9bN1 PRO 113 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 3i9bN1 PRO 113 HG2 0.01 0.01 0.14 -0.04 2.03 2.14 3i9bN1 PRO 113 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 3i9bN1 PRO 113 HD2 0.01 -0.03 0.27 -0.04 3.68 3.89 3i9bN1 PRO 113 HD3 0.02 0.20 0.24 -0.04 3.65 4.06 3i9bN1 VAL 114 H -0.01 0.20 0.27 -0.55 8.24 8.16 3i9bN1 VAL 114 HA 0.01 0.17 0.92 -0.75 4.13 4.48 3i9bN1 VAL 114 HB 0.03 0.00 0.05 -0.04 2.12 2.16 3i9bN1 VAL 114 HG13 0.06 0.01 0.16 -0.04 0.97 1.16 3i9bN1 VAL 114 HG23 0.07 -0.00 -0.07 -0.04 0.95 0.90 3i9bN1 PRO 115 HA -0.18 0.07 0.50 -0.51 4.44 4.32 3i9bN1 PRO 115 HB2 -0.02 -0.11 -0.02 -0.04 2.28 2.09 3i9bN1 PRO 115 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 3i9bN1 PRO 115 HG2 0.01 -0.00 0.14 -0.04 2.03 2.13 3i9bN1 PRO 115 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 3i9bN1 PRO 115 HD2 0.01 0.12 0.27 -0.04 3.68 4.04 3i9bN1 PRO 115 HD3 -0.01 0.24 -0.00 -0.04 3.65 3.83 3i9bN1 HIS 116 H -0.22 0.16 0.04 -0.55 8.41 7.84 3i9bN1 HIS 116 HA 0.01 0.14 0.57 -0.75 4.63 4.60 3i9bN1 HIS 116 HB2 0.00 -0.00 0.17 -0.04 3.26 3.40 3i9bN1 HIS 116 HB3 0.00 0.02 0.17 -0.04 3.20 3.35 3i9bN1 HIS 116 HD2 0.00 -0.01 0.04 -0.04 6.97 6.95 3i9bN1 HIS 116 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 3i9bN1 ASN 117 H 0.06 0.44 -0.73 -0.55 8.53 7.75 3i9bN1 ASN 117 HA 0.03 -0.02 0.25 -0.75 4.76 4.27 3i9bN1 ASN 117 HB2 0.04 0.16 0.03 -0.04 2.88 3.07 3i9bN1 ASN 117 HB3 0.03 0.01 0.04 -0.04 2.79 2.83 3i9bN1 ASN 117 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.98 3i9bN1 ASN 117 HD22 0.02 0.00 -0.03 -0.04 7.74 7.70 3i9bN1 GLY 118 H 0.00 0.05 -0.05 -0.55 8.43 7.89 3i9bN1 GLY 118 HA2 0.01 0.29 0.92 -0.51 4.01 4.71 3i9bN1 GLY 118 HA3 -0.01 -0.10 0.26 -0.51 4.01 3.65 3i9bN1 CYS 119 H -0.02 0.03 0.09 -0.55 8.50 8.05 3i9bN1 CYS 119 HA -0.01 0.11 0.52 -0.75 4.58 4.44 3i9bN1 CYS 119 HB2 -0.03 0.00 -0.06 -0.04 2.97 2.84 3i9bN1 CYS 119 HB3 -0.02 0.03 0.09 -0.04 2.97 3.02 3i9bN1 ARG 120 H -0.01 0.09 0.13 -0.55 8.46 8.11 3i9bN1 ARG 120 HA -0.00 0.19 0.59 -0.75 4.34 4.37 3i9bN1 ARG 120 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.94 3i9bN1 ARG 120 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 3i9bN1 ARG 120 HG2 0.00 0.14 -0.02 -0.04 1.67 1.75 3i9bN1 ARG 120 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 3i9bN1 ARG 120 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3i9bN1 ARG 120 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 3i9bN1 PRO 121 HA -0.05 0.02 0.44 -0.51 4.44 4.34 3i9bN1 PRO 121 HB2 0.04 0.00 -0.26 -0.04 2.28 2.02 3i9bN1 PRO 121 HB3 0.03 0.02 -0.09 -0.04 2.02 1.94 3i9bN1 PRO 121 HG2 0.03 0.09 -0.01 -0.04 2.03 2.10 3i9bN1 PRO 121 HG3 0.01 0.06 -0.03 -0.04 2.03 2.03 3i9bN1 PRO 121 HD2 0.01 0.06 0.13 -0.04 3.68 3.84 3i9bN1 PRO 121 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 3i9bN1 LYS 122 H -0.12 0.11 0.10 -0.55 8.42 7.96 3i9bN1 LYS 122 HA -0.02 0.08 0.40 -0.75 4.32 4.02 3i9bN1 LYS 122 HB2 -0.15 -0.06 0.17 -0.04 1.87 1.79 3i9bN1 LYS 122 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.76 3i9bN1 LYS 122 HG2 -0.07 0.06 0.06 -0.04 1.46 1.47 3i9bN1 LYS 122 HG3 -0.14 0.03 0.10 -0.04 1.46 1.41 3i9bN1 LYS 122 HD2 -0.12 0.05 0.03 -0.04 1.69 1.61 3i9bN1 LYS 122 HD3 -0.22 -0.03 0.05 -0.04 1.68 1.44 3i9bN1 LYS 122 HE2 -0.03 -0.07 0.03 -0.04 2.99 2.88 3i9bN1 LYS 122 HE3 -0.04 0.04 0.03 -0.04 2.99 2.97 3i9bN1 LYS 123 H 0.01 0.17 0.17 -0.55 8.42 8.22 3i9bN1 LYS 123 HA 0.03 0.08 0.31 -0.75 4.32 3.99 3i9bN1 LYS 123 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 3i9bN1 LYS 123 HB3 0.03 -0.03 0.03 -0.04 1.79 1.77 3i9bN1 LYS 123 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 3i9bN1 LYS 123 HG3 0.01 0.01 0.06 -0.04 1.46 1.51 3i9bN1 LYS 123 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 3i9bN1 LYS 123 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3i9bN1 LYS 123 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 3i9bN1 LYS 123 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 3i9bN1 LYS 124 H 0.09 -0.03 -0.53 -0.55 8.42 7.40 3i9bN1 LYS 124 HA 0.05 0.07 0.42 -0.75 4.32 4.11 3i9bN1 LYS 124 HB2 0.14 -0.03 0.09 -0.04 1.87 2.02 3i9bN1 LYS 124 HB3 0.48 -0.13 0.16 -0.04 1.79 2.25 3i9bN1 LYS 124 HG2 -0.05 0.07 -0.09 -0.04 1.46 1.34 3i9bN1 LYS 124 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 3i9bN1 LYS 124 HD2 -0.14 0.01 -0.03 -0.04 1.69 1.49 3i9bN1 LYS 124 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 3i9bN1 LYS 124 HE2 0.13 0.01 0.01 -0.04 2.99 3.10 3i9bN1 LYS 124 HE3 0.34 -0.04 0.03 -0.04 2.99 3.28 3i9bN1 PHE 125 H 0.70 0.07 0.05 -0.55 8.34 8.61 3i9bN1 PHE 125 HA -0.05 0.06 0.30 -0.75 4.62 4.17 3i9bN1 PHE 125 HB2 -0.02 -0.03 0.01 -0.04 3.15 3.06 3i9bN1 PHE 125 HB3 -0.03 0.04 0.09 -0.04 3.06 3.12 3i9bN1 PHE 125 HD2 -0.04 -0.04 0.09 -0.04 7.28 7.25 3i9bN1 PHE 125 HE2 -0.05 -0.02 0.02 -0.04 7.38 7.29 3i9bN1 PHE 125 HZ -0.07 -0.04 0.02 -0.04 7.32 7.19 3i9bN1 ARG 126 H 0.11 0.13 -1.16 -0.55 8.46 6.99 3i9bN1 ARG 126 HA 0.06 0.14 0.64 -0.75 4.34 4.43 3i9bN1 ARG 126 HB2 0.04 0.00 -0.30 -0.04 1.90 1.60 3i9bN1 ARG 126 HB3 0.04 -0.02 -0.12 -0.04 1.80 1.65 3i9bN1 ARG 126 HG2 0.02 -0.14 -0.37 -0.04 1.67 1.14 3i9bN1 ARG 126 HG3 0.02 0.02 -0.08 -0.04 1.67 1.59 3i9bN1 ARG 126 HD2 0.01 0.06 -0.05 -0.04 3.22 3.20 3i9bN1 ARG 126 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.09 3i9bN1 LYS 127 H 0.03 0.51 0.10 -0.55 8.42 8.51 3i9bN1 LYS 127 HA 0.01 -0.08 0.35 -0.75 4.32 3.84 3i9bN1 LYS 127 HB2 -0.01 0.06 -0.06 -0.04 1.87 1.82 3i9bN1 LYS 127 HB3 -0.01 -0.02 0.18 -0.04 1.79 1.90 3i9bN1 LYS 127 HG2 0.00 0.13 0.18 -0.04 1.46 1.73 3i9bN1 LYS 127 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 3i9bN1 LYS 127 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 3i9bN1 LYS 127 HD3 0.00 -0.03 0.06 -0.04 1.68 1.68 3i9bN1 LYS 127 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 3i9bN1 LYS 127 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 3i9bN1 ALA 128 H 0.01 -0.07 -0.25 -0.55 8.40 7.54 3i9bN1 ALA 128 HA 0.00 0.19 0.80 -0.75 4.34 4.58 3i9bN1 ALA 128 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3i9bN1 SER 129 H 0.01 0.28 0.03 -0.55 8.46 8.23 3i9bN1 SER 129 HA 0.00 0.04 0.12 -0.75 4.49 3.89 3i9bN1 SER 129 HB2 0.00 0.24 -0.22 -0.04 3.95 3.93 3i9bN1 SER 129 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89