============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 45.845 203.118 78.752 -99.200 -91.000 HIS 13 0.900 31.873 208.389 87.854 -99.200 -91.000 HIS 16 0.900 39.783 199.181 86.059 -99.200 -91.000 TYR 17 0.840 44.692 205.818 87.763 -99.200 -91.000 TYR 32 0.840 52.468 203.014 77.015 -99.200 -91.000 TYR 38 0.840 48.539 194.401 85.326 -99.200 -91.000 TYR 39 0.840 46.847 201.753 91.613 -99.200 -91.000 TRP 48 1.040 45.600 195.633 95.504 -99.200 -91.000 TRP6 48 1.020 45.896 197.741 96.539 -99.200 -91.000 TYR 58 0.840 68.119 200.053 81.772 -99.200 -91.000 TRP 59 1.040 62.413 202.109 82.028 -99.200 -91.000 TRP6 59 1.020 63.876 202.563 80.226 -99.200 -91.000 PHE 80 1.000 61.662 203.104 95.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9dS1 MET 1 HA -0.02 -0.11 0.22 -0.75 4.52 3.85 3i9dS1 MET 1 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.15 3i9dS1 MET 1 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 3i9dS1 MET 1 HG2 -0.03 0.30 -0.27 -0.04 2.63 2.59 3i9dS1 MET 1 HG3 -0.01 0.01 -0.02 -0.04 2.56 2.50 3i9dS1 MET 1 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 3i9dS1 VAL 2 H -0.05 0.07 0.09 -0.55 8.24 7.80 3i9dS1 VAL 2 HA -0.09 -0.10 0.39 -0.75 4.13 3.57 3i9dS1 VAL 2 HB -0.11 -0.05 0.08 -0.04 2.12 1.99 3i9dS1 VAL 2 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.79 3i9dS1 VAL 2 HG23 -0.30 -0.01 -0.15 -0.04 0.95 0.45 3i9dS1 LYS 3 H -0.12 0.49 0.33 -0.55 8.42 8.56 3i9dS1 LYS 3 HA -0.07 0.00 0.96 -0.75 4.32 4.45 3i9dS1 LYS 3 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.76 3i9dS1 LYS 3 HB3 -0.03 -0.17 0.12 -0.04 1.79 1.67 3i9dS1 LYS 3 HG2 -0.03 0.17 0.17 -0.04 1.46 1.74 3i9dS1 LYS 3 HG3 -0.03 0.47 -0.22 -0.04 1.46 1.64 3i9dS1 LYS 3 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 3i9dS1 LYS 3 HD3 -0.01 -0.13 -0.00 -0.04 1.68 1.50 3i9dS1 LYS 3 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 3i9dS1 LYS 3 HE3 -0.01 0.11 0.01 -0.04 2.99 3.06 3i9dS1 ILE 4 H -0.03 0.45 0.09 -0.55 8.25 8.21 3i9dS1 ILE 4 HA -0.06 0.48 0.93 -0.75 4.18 4.78 3i9dS1 ILE 4 HB 0.01 -0.09 0.02 -0.04 1.89 1.78 3i9dS1 ILE 4 HG12 0.08 -0.00 -0.15 -0.04 1.49 1.37 3i9dS1 ILE 4 HG13 -0.05 0.09 -0.16 -0.04 1.21 1.05 3i9dS1 ILE 4 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 3i9dS1 ILE 4 HD13 -0.04 -0.08 -0.58 -0.04 0.88 0.14 3i9dS1 ARG 5 H -0.04 0.68 0.34 -0.55 8.46 8.88 3i9dS1 ARG 5 HA -0.00 -0.02 0.70 -0.75 4.34 4.27 3i9dS1 ARG 5 HB2 0.02 -0.19 0.23 -0.04 1.90 1.92 3i9dS1 ARG 5 HB3 0.00 0.08 -0.12 -0.04 1.80 1.72 3i9dS1 ARG 5 HG2 -0.01 0.02 -0.15 -0.04 1.67 1.48 3i9dS1 ARG 5 HG3 0.01 0.08 -0.22 -0.04 1.67 1.51 3i9dS1 ARG 5 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.11 3i9dS1 ARG 5 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.07 3i9dS1 LEU 6 H 0.06 0.12 0.16 -0.55 8.37 8.15 3i9dS1 LEU 6 HA 0.06 0.43 0.86 -0.75 4.35 4.95 3i9dS1 LEU 6 HB2 0.24 -0.00 0.14 -0.04 1.64 1.97 3i9dS1 LEU 6 HB3 0.61 -0.03 -0.08 -0.04 1.64 2.10 3i9dS1 LEU 6 HG 0.23 -0.00 -0.19 -0.04 1.64 1.63 3i9dS1 LEU 6 HD13 0.01 0.01 -0.32 -0.04 0.93 0.59 3i9dS1 LEU 6 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 3i9dS1 ALA 7 H -0.07 0.41 0.24 -0.55 8.40 8.43 3i9dS1 ALA 7 HA 0.04 0.18 0.68 -0.75 4.34 4.49 3i9dS1 ALA 7 HB3 -0.04 0.02 0.02 -0.04 1.41 1.36 3i9dS1 ARG 8 H -0.12 0.21 -0.12 -0.55 8.46 7.89 3i9dS1 ARG 8 HA -0.47 -0.01 0.37 -0.75 4.34 3.47 3i9dS1 ARG 8 HB2 -0.61 -0.06 0.07 -0.04 1.90 1.26 3i9dS1 ARG 8 HB3 -0.16 -0.02 0.15 -0.04 1.80 1.72 3i9dS1 ARG 8 HG2 -0.17 0.24 -0.20 -0.04 1.67 1.51 3i9dS1 ARG 8 HG3 -0.65 -0.09 -0.04 -0.04 1.67 0.84 3i9dS1 ARG 8 HD2 -0.15 -0.04 -0.01 -0.04 3.22 2.97 3i9dS1 ARG 8 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.06 3i9dS1 PHE 9 H 0.09 0.19 0.29 -0.55 8.34 8.36 3i9dS1 PHE 9 HA -0.04 0.13 0.74 -0.75 4.62 4.69 3i9dS1 PHE 9 HB2 0.01 0.03 0.11 -0.04 3.15 3.26 3i9dS1 PHE 9 HB3 -0.01 -0.24 0.25 -0.04 3.06 3.02 3i9dS1 PHE 9 HD2 -0.00 -0.04 -0.36 -0.04 7.28 6.83 3i9dS1 PHE 9 HE2 0.08 -0.06 -0.09 -0.04 7.38 7.27 3i9dS1 PHE 9 HZ 0.24 -0.04 -0.10 -0.04 7.32 7.38 3i9dS1 GLY 10 H 0.21 0.06 0.13 -0.55 8.43 8.28 3i9dS1 GLY 10 HA2 -0.05 -0.02 0.34 -0.51 4.01 3.77 3i9dS1 GLY 10 HA3 0.03 0.12 0.47 -0.51 4.01 4.12 3i9dS1 SER 11 H 0.01 0.39 0.17 -0.55 8.46 8.49 3i9dS1 SER 11 HA -0.02 0.13 0.60 -0.75 4.49 4.45 3i9dS1 SER 11 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 3i9dS1 SER 11 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.90 3i9dS1 LYS 12 H -0.02 0.14 0.09 -0.55 8.42 8.07 3i9dS1 LYS 12 HA -0.09 0.01 0.43 -0.75 4.32 3.92 3i9dS1 LYS 12 HB2 -0.08 0.02 0.10 -0.04 1.87 1.88 3i9dS1 LYS 12 HB3 -0.04 0.02 0.12 -0.04 1.79 1.84 3i9dS1 LYS 12 HG2 -0.38 0.04 -0.25 -0.04 1.46 0.83 3i9dS1 LYS 12 HG3 -0.32 -0.02 0.02 -0.04 1.46 1.09 3i9dS1 LYS 12 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.53 3i9dS1 LYS 12 HD3 -0.08 0.00 0.00 -0.04 1.68 1.56 3i9dS1 LYS 12 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 3i9dS1 LYS 12 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 3i9dS1 HIS 13 H -0.13 0.12 0.19 -0.55 8.41 8.04 3i9dS1 HIS 13 HA 0.04 -0.01 0.36 -0.75 4.63 4.27 3i9dS1 HIS 13 HB2 0.02 0.23 -0.02 -0.04 3.26 3.46 3i9dS1 HIS 13 HB3 0.03 0.00 0.25 -0.04 3.20 3.43 3i9dS1 HIS 13 HD2 0.01 0.03 -0.08 -0.04 6.97 6.88 3i9dS1 HIS 13 HE1 0.02 0.00 0.02 -0.04 7.75 7.74 3i9dS1 ASN 14 H 0.09 0.23 -0.36 -0.55 8.53 7.95 3i9dS1 ASN 14 HA 0.16 0.12 0.58 -0.75 4.76 4.85 3i9dS1 ASN 14 HB2 0.07 0.11 -0.36 -0.04 2.88 2.65 3i9dS1 ASN 14 HB3 0.05 -0.13 -0.03 -0.04 2.79 2.64 3i9dS1 ASN 14 HD21 -0.24 -0.00 -0.01 -0.04 7.03 6.73 3i9dS1 ASN 14 HD22 -0.14 -0.14 0.02 -0.04 7.74 7.44 3i9dS1 PRO 15 HA 0.16 0.04 0.39 -0.51 4.44 4.51 3i9dS1 PRO 15 HB2 0.10 -0.02 -0.02 -0.04 2.28 2.30 3i9dS1 PRO 15 HB3 0.31 0.00 -0.00 -0.04 2.02 2.29 3i9dS1 PRO 15 HG2 0.12 0.07 -0.00 -0.04 2.03 2.17 3i9dS1 PRO 15 HG3 0.13 0.01 0.07 -0.04 2.03 2.19 3i9dS1 PRO 15 HD2 0.12 0.18 -0.14 -0.04 3.68 3.80 3i9dS1 PRO 15 HD3 0.14 -0.14 -0.14 -0.04 3.65 3.47 3i9dS1 HIS 16 H 0.17 0.31 0.11 -0.55 8.41 8.45 3i9dS1 HIS 16 HA 0.09 0.05 0.69 -0.75 4.63 4.71 3i9dS1 HIS 16 HB2 0.06 -0.05 -0.01 -0.04 3.26 3.22 3i9dS1 HIS 16 HB3 0.05 0.01 0.02 -0.04 3.20 3.24 3i9dS1 HIS 16 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.90 3i9dS1 HIS 16 HE1 0.03 -0.05 -0.08 -0.04 7.75 7.61 3i9dS1 TYR 17 H 0.21 0.65 0.25 -0.55 8.29 8.85 3i9dS1 TYR 17 HA 0.01 0.16 0.90 -0.75 4.56 4.87 3i9dS1 TYR 17 HB2 0.14 0.03 -0.08 -0.04 3.06 3.11 3i9dS1 TYR 17 HB3 0.07 -0.18 -0.00 -0.04 2.98 2.83 3i9dS1 TYR 17 HD2 0.00 -0.12 -0.30 -0.04 7.15 6.70 3i9dS1 TYR 17 HE2 0.03 0.00 -0.09 -0.04 6.85 6.75 3i9dS1 ARG 18 H 0.08 0.04 0.02 -0.55 8.46 8.05 3i9dS1 ARG 18 HA 0.00 0.06 0.74 -0.75 4.34 4.38 3i9dS1 ARG 18 HB2 -0.55 0.02 0.04 -0.04 1.90 1.37 3i9dS1 ARG 18 HB3 -0.36 0.06 -0.09 -0.04 1.80 1.37 3i9dS1 ARG 18 HG2 -0.13 0.01 0.12 -0.04 1.67 1.63 3i9dS1 ARG 18 HG3 -0.58 0.02 -0.23 -0.04 1.67 0.85 3i9dS1 ARG 18 HD2 -0.84 0.01 -0.06 -0.04 3.22 2.29 3i9dS1 ARG 18 HD3 -0.24 -0.02 -0.05 -0.04 3.22 2.87 3i9dS1 ILE 19 H -0.02 0.57 0.31 -0.55 8.25 8.56 3i9dS1 ILE 19 HA -0.04 0.05 0.46 -0.75 4.18 3.89 3i9dS1 ILE 19 HB -0.06 0.09 -0.05 -0.04 1.89 1.84 3i9dS1 ILE 19 HG12 -0.04 0.02 -0.34 -0.04 1.49 1.09 3i9dS1 ILE 19 HG13 -0.11 -0.02 -0.22 -0.04 1.21 0.83 3i9dS1 ILE 19 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.64 3i9dS1 ILE 19 HD13 -0.09 -0.04 -0.24 -0.04 0.88 0.47 3i9dS1 VAL 20 H -0.07 0.63 0.45 -0.55 8.24 8.70 3i9dS1 VAL 20 HA -0.08 0.08 0.91 -0.75 4.13 4.30 3i9dS1 VAL 20 HB -0.44 -0.03 -0.42 -0.04 2.12 1.20 3i9dS1 VAL 20 HG13 -0.22 0.05 -0.17 -0.04 0.97 0.58 3i9dS1 VAL 20 HG23 -0.62 0.03 -0.08 -0.04 0.95 0.24 3i9dS1 VAL 21 H -0.01 0.56 0.33 -0.55 8.24 8.57 3i9dS1 VAL 21 HA -0.13 0.52 1.25 -0.75 4.13 5.01 3i9dS1 VAL 21 HB -0.60 0.01 0.05 -0.04 2.12 1.53 3i9dS1 VAL 21 HG13 -0.37 0.01 -0.09 -0.04 0.97 0.48 3i9dS1 VAL 21 HG23 0.09 -0.03 0.18 -0.04 0.95 1.15 3i9dS1 THR 22 H -0.09 0.49 0.25 -0.55 8.28 8.38 3i9dS1 THR 22 HA -0.02 -0.04 0.74 -0.75 4.39 4.31 3i9dS1 THR 22 HB 0.14 -0.06 -0.13 -0.04 4.32 4.23 3i9dS1 THR 22 HG23 0.03 0.12 -0.19 -0.04 1.22 1.13 3i9dS1 ASP 23 H -0.02 0.16 0.16 -0.55 8.40 8.15 3i9dS1 ASP 23 HA -0.05 0.06 0.46 -0.75 4.63 4.34 3i9dS1 ASP 23 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 3i9dS1 ASP 23 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 3i9dS1 ALA 24 H -0.03 0.16 -0.06 -0.55 8.40 7.92 3i9dS1 ALA 24 HA -0.01 0.08 0.42 -0.75 4.34 4.06 3i9dS1 ALA 24 HB3 -0.02 0.17 0.08 -0.04 1.41 1.60 3i9dS1 ARG 25 H -0.01 -0.02 -0.14 -0.55 8.46 7.74 3i9dS1 ARG 25 HA -0.00 0.18 0.55 -0.75 4.34 4.32 3i9dS1 ARG 25 HB2 -0.00 -0.04 -0.02 -0.04 1.90 1.80 3i9dS1 ARG 25 HB3 -0.00 0.02 0.11 -0.04 1.80 1.89 3i9dS1 ARG 25 HG2 -0.00 0.07 -0.07 -0.04 1.67 1.62 3i9dS1 ARG 25 HG3 -0.01 -0.08 0.03 -0.04 1.67 1.57 3i9dS1 ARG 25 HD2 -0.00 0.01 0.00 -0.04 3.22 3.18 3i9dS1 ARG 25 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.21 3i9dS1 ARG 26 H -0.00 0.15 -0.94 -0.55 8.46 7.12 3i9dS1 ARG 26 HA 0.01 0.01 0.31 -0.75 4.34 3.92 3i9dS1 ARG 26 HB2 0.01 0.15 0.06 -0.04 1.90 2.08 3i9dS1 ARG 26 HB3 0.03 0.16 0.09 -0.04 1.80 2.04 3i9dS1 ARG 26 HG2 0.01 -0.06 0.02 -0.04 1.67 1.59 3i9dS1 ARG 26 HG3 0.02 -0.06 0.10 -0.04 1.67 1.69 3i9dS1 ARG 26 HD2 0.04 0.05 -0.10 -0.04 3.22 3.18 3i9dS1 ARG 26 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 3i9dS1 LYS 27 H 0.03 0.10 0.05 -0.55 8.42 8.05 3i9dS1 LYS 27 HA 0.02 0.22 0.71 -0.75 4.32 4.52 3i9dS1 LYS 27 HB2 0.02 0.03 -0.08 -0.04 1.87 1.80 3i9dS1 LYS 27 HB3 0.04 -0.06 -0.17 -0.04 1.79 1.56 3i9dS1 LYS 27 HG2 0.02 -0.26 0.02 -0.04 1.46 1.20 3i9dS1 LYS 27 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 3i9dS1 LYS 27 HD2 0.02 0.04 -0.30 -0.04 1.69 1.41 3i9dS1 LYS 27 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 3i9dS1 LYS 27 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 3i9dS1 LYS 27 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 3i9dS1 ARG 28 H 0.03 0.11 0.03 -0.55 8.46 8.08 3i9dS1 ARG 28 HA 0.05 0.13 0.39 -0.75 4.34 4.16 3i9dS1 ARG 28 HB2 0.03 0.05 0.11 -0.04 1.90 2.05 3i9dS1 ARG 28 HB3 0.03 -0.09 0.18 -0.04 1.80 1.88 3i9dS1 ARG 28 HG2 0.04 0.02 -0.00 -0.04 1.67 1.68 3i9dS1 ARG 28 HG3 0.07 0.03 -0.28 -0.04 1.67 1.44 3i9dS1 ARG 28 HD2 0.02 -0.08 0.08 -0.04 3.22 3.19 3i9dS1 ARG 28 HD3 0.03 0.03 0.06 -0.04 3.22 3.30 3i9dS1 ASP 29 H 0.06 0.11 -0.06 -0.55 8.40 7.96 3i9dS1 ASP 29 HA 0.26 0.14 0.45 -0.75 4.63 4.73 3i9dS1 ASP 29 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 3i9dS1 ASP 29 HB3 -0.02 0.02 0.06 -0.04 2.70 2.73 3i9dS1 GLY 30 H 0.14 0.66 -0.87 -0.55 8.43 7.82 3i9dS1 GLY 30 HA2 0.05 0.13 0.82 -0.51 4.01 4.50 3i9dS1 GLY 30 HA3 0.06 -0.08 0.09 -0.51 4.01 3.57 3i9dS1 LYS 31 H 0.00 0.10 0.06 -0.55 8.42 8.03 3i9dS1 LYS 31 HA -0.24 -0.04 0.30 -0.75 4.32 3.59 3i9dS1 LYS 31 HB2 -0.12 0.03 0.08 -0.04 1.87 1.82 3i9dS1 LYS 31 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.80 3i9dS1 LYS 31 HG2 -0.03 -0.06 -0.03 -0.04 1.46 1.30 3i9dS1 LYS 31 HG3 -0.06 0.10 -0.32 -0.04 1.46 1.13 3i9dS1 LYS 31 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 3i9dS1 LYS 31 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.57 3i9dS1 LYS 31 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3i9dS1 LYS 31 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.88 3i9dS1 TYR 32 H -0.81 0.04 0.11 -0.55 8.29 7.08 3i9dS1 TYR 32 HA -0.00 0.12 1.00 -0.75 4.56 4.93 3i9dS1 TYR 32 HB2 0.01 0.09 -0.04 -0.04 3.06 3.09 3i9dS1 TYR 32 HB3 0.02 0.07 -0.12 -0.04 2.98 2.91 3i9dS1 TYR 32 HD2 0.07 0.07 -0.33 -0.04 7.15 6.92 3i9dS1 TYR 32 HE2 0.18 -0.02 -0.13 -0.04 6.85 6.83 3i9dS1 ILE 33 H 0.09 0.52 0.63 -0.55 8.25 8.94 3i9dS1 ILE 33 HA 0.05 0.01 0.44 -0.75 4.18 3.92 3i9dS1 ILE 33 HB -0.10 -0.01 0.09 -0.04 1.89 1.82 3i9dS1 ILE 33 HG12 -0.09 0.08 -0.27 -0.04 1.49 1.16 3i9dS1 ILE 33 HG13 -0.30 -0.02 -0.17 -0.04 1.21 0.68 3i9dS1 ILE 33 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3i9dS1 ILE 33 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.75 3i9dS1 GLU 34 H 0.22 0.35 0.16 -0.55 8.60 8.78 3i9dS1 GLU 34 HA 0.28 0.10 0.42 -0.75 4.29 4.33 3i9dS1 GLU 34 HB2 0.30 0.18 0.00 -0.04 2.09 2.53 3i9dS1 GLU 34 HB3 0.52 -0.08 -0.14 -0.04 1.99 2.25 3i9dS1 GLU 34 HG2 0.21 0.09 -0.46 -0.04 2.34 2.14 3i9dS1 GLU 34 HG3 0.16 -0.02 0.08 -0.04 2.34 2.52 3i9dS1 LYS 35 H 0.24 0.19 0.14 -0.55 8.42 8.44 3i9dS1 LYS 35 HA -0.05 0.14 0.82 -0.75 4.32 4.48 3i9dS1 LYS 35 HB2 0.19 0.01 0.05 -0.04 1.87 2.09 3i9dS1 LYS 35 HB3 0.15 0.00 0.15 -0.04 1.79 2.05 3i9dS1 LYS 35 HG2 0.04 -0.18 -0.19 -0.04 1.46 1.09 3i9dS1 LYS 35 HG3 -0.08 0.11 0.00 -0.04 1.46 1.46 3i9dS1 LYS 35 HD2 0.08 0.02 -0.03 -0.04 1.69 1.72 3i9dS1 LYS 35 HD3 0.12 0.00 -0.03 -0.04 1.68 1.74 3i9dS1 LYS 35 HE2 0.21 -0.08 -0.11 -0.04 2.99 2.97 3i9dS1 LYS 35 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 3i9dS1 ILE 36 H -0.00 0.59 0.23 -0.55 8.25 8.52 3i9dS1 ILE 36 HA 0.03 0.20 0.94 -0.75 4.18 4.59 3i9dS1 ILE 36 HB 0.05 -0.11 0.15 -0.04 1.89 1.94 3i9dS1 ILE 36 HG12 0.07 0.05 -0.16 -0.04 1.49 1.41 3i9dS1 ILE 36 HG13 0.02 0.02 -0.09 -0.04 1.21 1.12 3i9dS1 ILE 36 HG23 0.21 0.01 -0.34 -0.04 0.93 0.77 3i9dS1 ILE 36 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.87 3i9dS1 GLY 37 H -0.02 0.05 -0.08 -0.55 8.43 7.83 3i9dS1 GLY 37 HA2 -0.29 0.06 0.44 -0.51 4.01 3.71 3i9dS1 GLY 37 HA3 -0.18 0.22 1.01 -0.51 4.01 4.56 3i9dS1 TYR 38 H -0.96 0.22 0.19 -0.55 8.29 7.19 3i9dS1 TYR 38 HA -0.02 0.00 0.92 -0.75 4.56 4.71 3i9dS1 TYR 38 HB2 0.03 0.03 0.17 -0.04 3.06 3.25 3i9dS1 TYR 38 HB3 -0.02 0.02 0.11 -0.04 2.98 3.05 3i9dS1 TYR 38 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 3i9dS1 TYR 38 HE2 0.02 0.04 -0.02 -0.04 6.85 6.86 3i9dS1 TYR 39 H 0.27 0.47 0.10 -0.55 8.29 8.58 3i9dS1 TYR 39 HA -0.02 0.12 0.39 -0.75 4.56 4.31 3i9dS1 TYR 39 HB2 -0.13 0.16 -0.20 -0.04 3.06 2.85 3i9dS1 TYR 39 HB3 -0.02 -0.14 -0.31 -0.04 2.98 2.47 3i9dS1 TYR 39 HD2 -0.25 0.07 -0.07 -0.04 7.15 6.86 3i9dS1 TYR 39 HE2 -0.28 0.05 -0.09 -0.04 6.85 6.50 3i9dS1 ASP 40 H -0.09 0.42 -0.13 -0.55 8.40 8.06 3i9dS1 ASP 40 HA -0.41 0.17 0.85 -0.75 4.63 4.49 3i9dS1 ASP 40 HB2 -0.13 0.10 -0.12 -0.04 2.71 2.53 3i9dS1 ASP 40 HB3 0.05 0.01 0.14 -0.04 2.70 2.86 3i9dS1 PRO 41 HA 0.06 0.13 0.38 -0.51 4.44 4.50 3i9dS1 PRO 41 HB2 -0.08 0.07 0.04 -0.04 2.28 2.26 3i9dS1 PRO 41 HB3 -0.15 0.01 0.07 -0.04 2.02 1.91 3i9dS1 PRO 41 HG2 -0.19 0.09 -0.16 -0.04 2.03 1.73 3i9dS1 PRO 41 HG3 -0.59 0.01 -0.08 -0.04 2.03 1.33 3i9dS1 PRO 41 HD2 -0.50 0.12 -0.06 -0.04 3.68 3.21 3i9dS1 PRO 41 HD3 -2.00 0.07 -0.12 -0.04 3.65 1.56 3i9dS1 ARG 42 H -0.16 -0.05 -1.07 -0.55 8.46 6.62 3i9dS1 ARG 42 HA -0.02 0.17 0.72 -0.75 4.34 4.46 3i9dS1 ARG 42 HB2 -0.12 0.01 -0.00 -0.04 1.90 1.75 3i9dS1 ARG 42 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 3i9dS1 ARG 42 HG2 -0.01 -0.05 -0.19 -0.04 1.67 1.38 3i9dS1 ARG 42 HG3 -0.04 0.24 -0.07 -0.04 1.67 1.76 3i9dS1 ARG 42 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 3i9dS1 ARG 42 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.13 3i9dS1 LYS 43 H 0.08 0.77 0.14 -0.55 8.42 8.86 3i9dS1 LYS 43 HA 0.27 0.03 0.46 -0.75 4.32 4.33 3i9dS1 LYS 43 HB2 -0.20 0.17 -0.05 -0.04 1.87 1.75 3i9dS1 LYS 43 HB3 -0.52 -0.04 0.10 -0.04 1.79 1.29 3i9dS1 LYS 43 HG2 -0.20 0.02 -0.04 -0.04 1.46 1.19 3i9dS1 LYS 43 HG3 -0.01 0.01 -0.59 -0.04 1.46 0.83 3i9dS1 LYS 43 HD2 -0.30 0.02 -0.11 -0.04 1.69 1.26 3i9dS1 LYS 43 HD3 -0.90 -0.03 -0.05 -0.04 1.68 0.66 3i9dS1 LYS 43 HE2 -0.27 -0.02 -0.03 -0.04 2.99 2.62 3i9dS1 LYS 43 HE3 -0.02 0.09 -0.05 -0.04 2.99 2.98 3i9dS1 THR 44 H -0.01 0.14 -0.68 -0.55 8.28 7.19 3i9dS1 THR 44 HA -0.01 0.07 0.23 -0.75 4.39 3.91 3i9dS1 THR 44 HB 0.04 -0.01 0.18 -0.04 4.32 4.49 3i9dS1 THR 44 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 3i9dS1 THR 45 H 0.08 0.86 -0.34 -0.55 8.28 8.34 3i9dS1 THR 45 HA 0.06 0.13 0.53 -0.75 4.39 4.35 3i9dS1 THR 45 HB 0.11 -0.08 -0.25 -0.04 4.32 4.06 3i9dS1 THR 45 HG23 0.10 -0.18 -0.10 -0.04 1.22 0.99 3i9dS1 PRO 46 HA 0.15 0.09 0.42 -0.51 4.44 4.59 3i9dS1 PRO 46 HB2 0.10 0.04 0.05 -0.04 2.28 2.43 3i9dS1 PRO 46 HB3 0.07 0.04 0.15 -0.04 2.02 2.24 3i9dS1 PRO 46 HG2 0.08 0.01 0.03 -0.04 2.03 2.12 3i9dS1 PRO 46 HG3 0.06 0.06 0.08 -0.04 2.03 2.18 3i9dS1 PRO 46 HD2 0.06 0.12 0.25 -0.04 3.68 4.07 3i9dS1 PRO 46 HD3 0.05 0.15 0.16 -0.04 3.65 3.97 3i9dS1 ASP 47 H 0.18 0.01 -0.95 -0.55 8.40 7.09 3i9dS1 ASP 47 HA 0.17 0.31 0.85 -0.75 4.63 5.20 3i9dS1 ASP 47 HB2 0.19 -0.02 0.03 -0.04 2.71 2.87 3i9dS1 ASP 47 HB3 0.25 0.02 0.09 -0.04 2.70 3.01 3i9dS1 TRP 48 H 0.59 0.38 -0.19 -0.55 7.97 8.20 3i9dS1 TRP 48 HA 0.05 -0.04 0.42 -0.75 4.62 4.29 3i9dS1 TRP 48 HB2 0.01 -0.02 0.31 -0.04 3.23 3.49 3i9dS1 TRP 48 HB3 0.02 0.24 0.26 -0.04 3.23 3.72 3i9dS1 TRP 48 HD1 0.04 0.08 -0.06 -0.04 7.22 7.24 3i9dS1 TRP 48 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 3i9dS1 TRP 48 HE3 0.10 0.00 0.03 -0.04 7.59 7.67 3i9dS1 TRP 48 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 3i9dS1 TRP 48 HZ3 0.12 -0.02 -0.01 -0.04 7.13 7.17 3i9dS1 TRP 48 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.14 3i9dS1 LEU 49 H 0.01 0.31 -1.35 -0.55 8.37 6.79 3i9dS1 LEU 49 HA -0.09 0.02 0.37 -0.75 4.35 3.89 3i9dS1 LEU 49 HB2 -0.81 0.28 0.39 -0.04 1.64 1.46 3i9dS1 LEU 49 HB3 -0.80 -0.01 -0.18 -0.04 1.64 0.61 3i9dS1 LEU 49 HG -0.33 -0.07 -0.18 -0.04 1.64 1.02 3i9dS1 LEU 49 HD13 -0.36 0.00 0.06 -0.04 0.93 0.59 3i9dS1 LEU 49 HD23 -0.55 0.03 -0.04 -0.04 0.89 0.29 3i9dS1 LYS 50 H -0.26 0.39 0.04 -0.55 8.42 8.04 3i9dS1 LYS 50 HA -0.19 0.11 0.64 -0.75 4.32 4.13 3i9dS1 LYS 50 HB2 -0.19 0.08 -0.19 -0.04 1.87 1.53 3i9dS1 LYS 50 HB3 -0.95 -0.17 0.17 -0.04 1.79 0.81 3i9dS1 LYS 50 HG2 -0.12 0.04 0.10 -0.04 1.46 1.44 3i9dS1 LYS 50 HG3 -0.10 -0.04 0.05 -0.04 1.46 1.32 3i9dS1 LYS 50 HD2 -0.38 -0.17 0.05 -0.04 1.69 1.16 3i9dS1 LYS 50 HD3 -0.23 0.38 -0.28 -0.04 1.68 1.51 3i9dS1 LYS 50 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 3i9dS1 LYS 50 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.88 3i9dS1 VAL 51 H -0.17 0.13 0.08 -0.55 8.24 7.73 3i9dS1 VAL 51 HA -0.14 0.17 0.53 -0.75 4.13 3.94 3i9dS1 VAL 51 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 3i9dS1 VAL 51 HG13 -0.04 -0.04 0.04 -0.04 0.97 0.89 3i9dS1 VAL 51 HG23 -0.13 0.02 0.06 -0.04 0.95 0.85 3i9dS1 ASP 52 H -0.06 0.17 0.03 -0.55 8.40 8.00 3i9dS1 ASP 52 HA -0.06 0.20 0.70 -0.75 4.63 4.72 3i9dS1 ASP 52 HB2 -0.06 0.14 -0.23 -0.04 2.71 2.53 3i9dS1 ASP 52 HB3 -0.03 -0.08 0.20 -0.04 2.70 2.76 3i9dS1 VAL 53 H -0.05 0.26 -0.09 -0.55 8.24 7.82 3i9dS1 VAL 53 HA -0.04 0.03 0.30 -0.75 4.13 3.67 3i9dS1 VAL 53 HB -0.04 0.11 -0.04 -0.04 2.12 2.11 3i9dS1 VAL 53 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 3i9dS1 VAL 53 HG23 -0.03 0.00 0.01 -0.04 0.95 0.89 3i9dS1 GLU 54 H -0.04 0.07 -0.26 -0.55 8.60 7.82 3i9dS1 GLU 54 HA -0.05 0.07 0.34 -0.75 4.29 3.90 3i9dS1 GLU 54 HB2 -0.05 -0.06 0.05 -0.04 2.09 1.98 3i9dS1 GLU 54 HB3 -0.07 0.05 -0.04 -0.04 1.99 1.89 3i9dS1 GLU 54 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.28 3i9dS1 GLU 54 HG3 -0.04 0.03 0.02 -0.04 2.34 2.30 3i9dS1 ARG 55 H -0.06 0.22 -0.06 -0.55 8.46 8.00 3i9dS1 ARG 55 HA -0.17 0.10 0.71 -0.75 4.34 4.23 3i9dS1 ARG 55 HB2 -0.06 0.04 0.08 -0.04 1.90 1.92 3i9dS1 ARG 55 HB3 -0.25 -0.01 -0.01 -0.04 1.80 1.49 3i9dS1 ARG 55 HG2 -0.14 -0.07 -0.11 -0.04 1.67 1.32 3i9dS1 ARG 55 HG3 -0.08 0.02 0.03 -0.04 1.67 1.60 3i9dS1 ARG 55 HD2 -0.15 0.01 -0.02 -0.04 3.22 3.02 3i9dS1 ARG 55 HD3 -0.12 0.04 -0.02 -0.04 3.22 3.08 3i9dS1 ALA 56 H -0.01 0.50 0.02 -0.55 8.40 8.36 3i9dS1 ALA 56 HA 0.13 -0.01 0.28 -0.75 4.34 3.98 3i9dS1 ALA 56 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.35 3i9dS1 ARG 57 H -0.03 0.41 -0.50 -0.55 8.46 7.79 3i9dS1 ARG 57 HA -0.08 0.02 0.32 -0.75 4.34 3.85 3i9dS1 ARG 57 HB2 -0.03 0.14 0.13 -0.04 1.90 2.10 3i9dS1 ARG 57 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.69 3i9dS1 ARG 57 HG2 -0.08 -0.03 0.04 -0.04 1.67 1.57 3i9dS1 ARG 57 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.57 3i9dS1 ARG 57 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 3i9dS1 ARG 57 HD3 -0.14 -0.04 -0.01 -0.04 3.22 3.00 3i9dS1 TYR 58 H 0.03 0.24 0.05 -0.55 8.29 8.06 3i9dS1 TYR 58 HA -0.08 0.00 0.34 -0.75 4.56 4.07 3i9dS1 TYR 58 HB2 -0.21 0.02 0.17 -0.04 3.06 3.00 3i9dS1 TYR 58 HB3 -0.40 0.05 0.16 -0.04 2.98 2.75 3i9dS1 TYR 58 HD2 -0.53 0.00 -0.15 -0.04 7.15 6.43 3i9dS1 TYR 58 HE2 -0.16 -0.00 -0.05 -0.04 6.85 6.60 3i9dS1 TRP 59 H 0.15 0.39 -0.27 -0.55 7.97 7.70 3i9dS1 TRP 59 HA 0.08 0.00 0.39 -0.75 4.62 4.34 3i9dS1 TRP 59 HB2 0.05 0.11 0.05 -0.04 3.23 3.41 3i9dS1 TRP 59 HB3 0.04 -0.03 -0.08 -0.04 3.23 3.11 3i9dS1 TRP 59 HD1 0.04 -0.02 -0.15 -0.04 7.22 7.04 3i9dS1 TRP 59 HE1 0.04 -0.02 -0.12 -0.04 10.20 10.06 3i9dS1 TRP 59 HE3 0.18 0.01 -0.04 -0.04 7.59 7.71 3i9dS1 TRP 59 HZ2 0.04 0.02 -0.11 -0.04 7.44 7.34 3i9dS1 TRP 59 HZ3 0.27 0.02 -0.06 -0.04 7.13 7.32 3i9dS1 TRP 59 HH2 0.07 0.01 -0.05 -0.04 7.19 7.18 3i9dS1 LEU 60 H 0.21 0.46 0.05 -0.55 8.37 8.54 3i9dS1 LEU 60 HA 0.06 -0.02 0.34 -0.75 4.35 3.98 3i9dS1 LEU 60 HB2 -0.03 0.21 0.22 -0.04 1.64 1.99 3i9dS1 LEU 60 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.51 3i9dS1 LEU 60 HG 0.08 0.02 0.12 -0.04 1.64 1.82 3i9dS1 LEU 60 HD13 -0.14 -0.04 -0.17 -0.04 0.93 0.54 3i9dS1 LEU 60 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 3i9dS1 SER 61 H -0.03 0.45 -0.57 -0.55 8.46 7.76 3i9dS1 SER 61 HA -0.05 0.05 0.53 -0.75 4.49 4.25 3i9dS1 SER 61 HB2 -0.11 -0.07 0.01 -0.04 3.95 3.74 3i9dS1 SER 61 HB3 -0.09 -0.07 -0.04 -0.04 3.93 3.69 3i9dS1 VAL 62 H -0.10 0.58 0.19 -0.55 8.24 8.35 3i9dS1 VAL 62 HA -0.08 0.05 0.59 -0.75 4.13 3.94 3i9dS1 VAL 62 HB 0.07 -0.06 0.10 -0.04 2.12 2.18 3i9dS1 VAL 62 HG13 -0.19 -0.03 0.05 -0.04 0.97 0.76 3i9dS1 VAL 62 HG23 0.11 0.13 0.14 -0.04 0.95 1.30 3i9dS1 GLY 63 H 0.01 0.22 -0.56 -0.55 8.43 7.55 3i9dS1 GLY 63 HA2 -0.00 0.04 0.22 -0.51 4.01 3.76 3i9dS1 GLY 63 HA3 0.00 0.10 0.87 -0.51 4.01 4.48 3i9dS1 ALA 64 H 0.05 0.25 -0.08 -0.55 8.40 8.08 3i9dS1 ALA 64 HA -0.04 0.08 0.22 -0.75 4.34 3.84 3i9dS1 ALA 64 HB3 0.08 -0.06 -0.36 -0.04 1.41 1.03 3i9dS1 GLN 65 H -0.03 0.15 0.10 -0.55 8.47 8.14 3i9dS1 GLN 65 HA 0.02 0.21 0.94 -0.75 4.36 4.78 3i9dS1 GLN 65 HB2 -0.02 0.15 0.16 -0.04 2.15 2.40 3i9dS1 GLN 65 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 3i9dS1 GLN 65 HG2 -0.00 0.19 -0.49 -0.04 2.40 2.06 3i9dS1 GLN 65 HG3 -0.00 -0.06 -0.05 -0.04 2.39 2.24 3i9dS1 GLN 65 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 3i9dS1 GLN 65 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 3i9dS1 PRO 66 HA 0.01 0.21 0.70 -0.51 4.44 4.84 3i9dS1 PRO 66 HB2 0.03 -0.19 -0.04 -0.04 2.28 2.04 3i9dS1 PRO 66 HB3 0.06 -0.00 0.03 -0.04 2.02 2.07 3i9dS1 PRO 66 HG2 0.06 0.11 0.11 -0.04 2.03 2.27 3i9dS1 PRO 66 HG3 0.16 0.01 0.05 -0.04 2.03 2.21 3i9dS1 PRO 66 HD2 0.05 0.19 0.23 -0.04 3.68 4.11 3i9dS1 PRO 66 HD3 0.06 0.12 -0.01 -0.04 3.65 3.78 3i9dS1 THR 67 H -0.00 0.23 0.29 -0.55 8.28 8.25 3i9dS1 THR 67 HA -0.00 0.22 0.46 -0.75 4.39 4.31 3i9dS1 THR 67 HB -0.01 -0.44 0.25 -0.04 4.32 4.08 3i9dS1 THR 67 HG23 0.01 0.04 0.16 -0.04 1.22 1.39 3i9dS1 ASP 68 H -0.01 0.02 0.21 -0.55 8.40 8.06 3i9dS1 ASP 68 HA -0.04 0.31 0.87 -0.75 4.63 5.01 3i9dS1 ASP 68 HB2 -0.02 -0.10 0.22 -0.04 2.71 2.76 3i9dS1 ASP 68 HB3 -0.03 0.06 0.06 -0.04 2.70 2.74 3i9dS1 THR 69 H -0.02 0.18 0.20 -0.55 8.28 8.08 3i9dS1 THR 69 HA -0.07 0.13 0.33 -0.75 4.39 4.02 3i9dS1 THR 69 HB -0.03 0.09 0.12 -0.04 4.32 4.46 3i9dS1 THR 69 HG23 0.01 -0.00 0.12 -0.04 1.22 1.30 3i9dS1 ALA 70 H -0.04 -0.15 -0.75 -0.55 8.40 6.91 3i9dS1 ALA 70 HA -0.10 0.15 0.43 -0.75 4.34 4.07 3i9dS1 ALA 70 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 3i9dS1 ARG 71 H -0.04 0.09 -0.39 -0.55 8.46 7.57 3i9dS1 ARG 71 HA 0.01 0.05 0.31 -0.75 4.34 3.96 3i9dS1 ARG 71 HB2 -0.03 0.20 0.06 -0.04 1.90 2.08 3i9dS1 ARG 71 HB3 -0.10 0.02 0.17 -0.04 1.80 1.85 3i9dS1 ARG 71 HG2 -0.39 -0.07 -0.22 -0.04 1.67 0.94 3i9dS1 ARG 71 HG3 -0.26 0.01 -0.01 -0.04 1.67 1.37 3i9dS1 ARG 71 HD2 -0.10 0.03 0.05 -0.04 3.22 3.17 3i9dS1 ARG 71 HD3 -0.21 -0.03 -0.02 -0.04 3.22 2.92 3i9dS1 ARG 72 H -0.12 0.68 -0.10 -0.55 8.46 8.36 3i9dS1 ARG 72 HA -0.17 -0.01 0.33 -0.75 4.34 3.74 3i9dS1 ARG 72 HB2 -0.10 -0.00 0.03 -0.04 1.90 1.78 3i9dS1 ARG 72 HB3 -0.12 0.03 -0.04 -0.04 1.80 1.63 3i9dS1 ARG 72 HG2 -0.09 -0.04 0.03 -0.04 1.67 1.52 3i9dS1 ARG 72 HG3 -0.07 0.00 -0.04 -0.04 1.67 1.52 3i9dS1 ARG 72 HD2 -0.17 0.05 -0.15 -0.04 3.22 2.90 3i9dS1 ARG 72 HD3 -0.20 0.04 -1.17 -0.04 3.22 1.85 3i9dS1 LEU 73 H -0.16 0.44 -0.81 -0.55 8.37 7.30 3i9dS1 LEU 73 HA -0.27 0.09 0.63 -0.75 4.35 4.05 3i9dS1 LEU 73 HB2 -0.23 0.14 0.09 -0.04 1.64 1.60 3i9dS1 LEU 73 HB3 -0.34 -0.08 0.03 -0.04 1.64 1.21 3i9dS1 LEU 73 HG -0.40 0.40 0.08 -0.04 1.64 1.69 3i9dS1 LEU 73 HD13 -1.01 -0.04 -0.08 -0.04 0.93 -0.24 3i9dS1 LEU 73 HD23 -0.63 -0.01 -0.08 -0.04 0.89 0.13 3i9dS1 LEU 74 H -0.07 0.87 0.03 -0.55 8.37 8.66 3i9dS1 LEU 74 HA 0.01 0.05 0.72 -0.75 4.35 4.38 3i9dS1 LEU 74 HB2 0.28 0.17 0.14 -0.04 1.64 2.19 3i9dS1 LEU 74 HB3 0.37 -0.10 0.05 -0.04 1.64 1.91 3i9dS1 LEU 74 HG 0.05 0.07 -0.13 -0.04 1.64 1.59 3i9dS1 LEU 74 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 3i9dS1 LEU 74 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 3i9dS1 ARG 75 H -0.11 0.35 -0.17 -0.55 8.46 7.98 3i9dS1 ARG 75 HA -0.06 0.01 0.49 -0.75 4.34 4.02 3i9dS1 ARG 75 HB2 -0.34 0.00 -0.01 -0.04 1.90 1.52 3i9dS1 ARG 75 HB3 -0.16 0.17 0.22 -0.04 1.80 1.98 3i9dS1 ARG 75 HG2 -0.10 0.04 -0.08 -0.04 1.67 1.49 3i9dS1 ARG 75 HG3 -0.10 -0.02 -0.12 -0.04 1.67 1.39 3i9dS1 ARG 75 HD2 -0.16 -0.02 -0.02 -0.04 3.22 2.98 3i9dS1 ARG 75 HD3 -0.12 0.02 -0.04 -0.04 3.22 3.04 3i9dS1 GLN 76 H -0.10 0.51 0.03 -0.55 8.47 8.36 3i9dS1 GLN 76 HA -0.03 0.06 0.27 -0.75 4.36 3.90 3i9dS1 GLN 76 HB2 -0.06 -0.02 0.12 -0.04 2.15 2.16 3i9dS1 GLN 76 HB3 -0.14 0.06 0.06 -0.04 2.02 1.96 3i9dS1 GLN 76 HG2 -0.06 0.04 0.12 -0.04 2.40 2.45 3i9dS1 GLN 76 HG3 0.02 -0.02 0.07 -0.04 2.39 2.43 3i9dS1 GLN 76 HE21 0.37 -0.00 -0.01 -0.04 6.97 7.28 3i9dS1 GLN 76 HE22 0.27 0.01 0.00 -0.04 7.69 7.93 3i9dS1 ALA 77 H -0.03 -0.12 -1.91 -0.55 8.40 5.80 3i9dS1 ALA 77 HA -0.08 0.13 0.62 -0.75 4.34 4.26 3i9dS1 ALA 77 HB3 -0.04 0.08 0.08 -0.04 1.41 1.49 3i9dS1 GLY 78 H 0.05 0.02 0.20 -0.55 8.43 8.14 3i9dS1 GLY 78 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 3i9dS1 GLY 78 HA3 0.01 0.19 0.77 -0.51 4.01 4.46 3i9dS1 VAL 79 H 0.10 0.19 0.33 -0.55 8.24 8.31 3i9dS1 VAL 79 HA -0.04 0.16 0.70 -0.75 4.13 4.20 3i9dS1 VAL 79 HB 0.09 0.10 0.11 -0.04 2.12 2.38 3i9dS1 VAL 79 HG13 -0.20 0.01 -0.07 -0.04 0.97 0.67 3i9dS1 VAL 79 HG23 -0.00 -0.04 0.03 -0.04 0.95 0.90 3i9dS1 PHE 80 H 0.33 0.11 0.06 -0.55 8.34 8.29 3i9dS1 PHE 80 HA -0.01 0.24 0.67 -0.75 4.62 4.76 3i9dS1 PHE 80 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.16 3i9dS1 PHE 80 HB3 -0.02 0.02 0.19 -0.04 3.06 3.21 3i9dS1 PHE 80 HD2 -0.02 0.03 -0.10 -0.04 7.28 7.15 3i9dS1 PHE 80 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 3i9dS1 PHE 80 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 3i9dS1 ARG 81 H 0.04 0.25 -0.60 -0.55 8.46 7.59 3i9dS1 ARG 81 HA 0.05 0.20 1.09 -0.75 4.34 4.92 3i9dS1 ARG 81 HB2 0.04 -0.04 -0.10 -0.04 1.90 1.77 3i9dS1 ARG 81 HB3 0.02 0.05 0.08 -0.04 1.80 1.91 3i9dS1 ARG 81 HG2 0.02 -0.14 -0.03 -0.04 1.67 1.49 3i9dS1 ARG 81 HG3 0.03 0.06 0.01 -0.04 1.67 1.72 3i9dS1 ARG 81 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 3i9dS1 ARG 81 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3i9dS1 GLN 82 H 0.02 0.23 0.05 -0.55 8.47 8.23 3i9dS1 GLN 82 HA -0.01 0.15 0.52 -0.75 4.36 4.27 3i9dS1 GLN 82 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.16 3i9dS1 GLN 82 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 3i9dS1 GLN 82 HG2 0.01 0.02 -0.07 -0.04 2.40 2.32 3i9dS1 GLN 82 HG3 0.01 0.01 -0.13 -0.04 2.39 2.23 3i9dS1 GLN 82 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 3i9dS1 GLN 82 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 3i9dS1 GLU 83 H 0.01 0.00 -0.31 -0.55 8.60 7.75 3i9dS1 GLU 83 HA 0.01 0.02 0.22 -0.75 4.29 3.78 3i9dS1 GLU 83 HB2 0.00 0.05 -0.26 -0.04 2.09 1.84 3i9dS1 GLU 83 HB3 -0.00 0.19 0.39 -0.04 1.99 2.52 3i9dS1 GLU 83 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 3i9dS1 GLU 83 HG3 0.00 -0.21 0.10 -0.04 2.34 2.19 3i9dS1 ALA 84 H 0.00 0.11 0.08 -0.55 8.40 8.04 3i9dS1 ALA 84 HA 0.00 0.12 0.18 -0.75 4.34 3.89 3i9dS1 ALA 84 HB3 0.00 0.06 -0.05 -0.04 1.41 1.38