============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 1 0.900 42.934 -15.177 32.313 -99.200 -91.000 HIS 5 0.900 49.248 -12.314 39.209 -99.200 -91.000 TRP 7 1.040 51.560 -7.134 45.878 -99.200 -91.000 TRP6 7 1.020 50.373 -7.698 43.907 -99.200 -91.000 TYR 10 0.840 51.732 -3.805 50.508 -99.200 -91.000 TYR 12 0.840 45.395 -6.172 45.714 -99.200 -91.000 PHE 18 1.000 38.476 -14.080 29.254 -99.200 -91.000 TRP 27 1.040 29.374 -13.108 38.968 -99.200 -91.000 TRP6 27 1.020 30.287 -11.474 40.418 -99.200 -91.000 PHE 30 1.000 32.880 -12.676 44.631 -99.200 -91.000 HIS 32 0.900 36.523 -22.735 46.870 -99.200 -91.000 HIS 43 0.900 35.946 -1.905 42.319 -99.200 -91.000 HIS 47 0.900 36.074 -5.100 31.895 -99.200 -91.000 TYR 52 0.840 27.796 -14.077 21.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iwdA1 HIS 64 HA -0.05 -0.07 0.21 -0.75 4.63 3.97 3iwdA1 HIS 64 HB2 -0.00 -0.00 -0.02 -0.04 3.26 3.20 3iwdA1 HIS 64 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.12 3iwdA1 HIS 64 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.90 3iwdA1 HIS 64 HE1 0.17 -0.03 -0.11 -0.04 7.75 7.74 3iwdA1 LEU 65 H 0.12 0.21 0.12 -0.55 8.37 8.28 3iwdA1 LEU 65 HA 0.09 0.26 1.00 -0.75 4.35 4.94 3iwdA1 LEU 65 HB2 0.03 -0.04 0.16 -0.04 1.64 1.76 3iwdA1 LEU 65 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 3iwdA1 LEU 65 HG 0.01 -0.01 -0.09 -0.04 1.64 1.52 3iwdA1 LEU 65 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3iwdA1 LEU 65 HD23 0.00 0.05 -0.12 -0.04 0.89 0.78 3iwdA1 THR 66 H 0.14 0.57 0.34 -0.55 8.28 8.78 3iwdA1 THR 66 HA -0.01 0.24 1.10 -0.75 4.39 4.96 3iwdA1 THR 66 HB -0.03 0.02 0.01 -0.04 4.32 4.28 3iwdA1 THR 66 HG23 0.03 0.00 -0.19 -0.04 1.22 1.01 3iwdA1 ILE 67 H -0.24 0.29 0.21 -0.55 8.25 7.95 3iwdA1 ILE 67 HA -0.03 0.31 0.90 -0.75 4.18 4.61 3iwdA1 ILE 67 HB -0.04 0.03 -0.20 -0.04 1.89 1.64 3iwdA1 ILE 67 HG12 -0.06 -0.05 -0.33 -0.04 1.49 1.01 3iwdA1 ILE 67 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.04 3iwdA1 ILE 67 HG23 -0.10 -0.01 -0.02 -0.04 0.93 0.76 3iwdA1 ILE 67 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.69 3iwdA1 HIS 68 H 0.08 0.50 0.22 -0.55 8.41 8.67 3iwdA1 HIS 68 HA -0.11 0.12 0.78 -0.75 4.63 4.67 3iwdA1 HIS 68 HB2 0.30 -0.05 0.18 -0.04 3.26 3.64 3iwdA1 HIS 68 HB3 -0.17 0.04 0.07 -0.04 3.20 3.10 3iwdA1 HIS 68 HD2 0.11 0.04 -0.19 -0.04 6.97 6.89 3iwdA1 HIS 68 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 3iwdA1 THR 69 H -0.15 0.18 0.14 -0.55 8.28 7.90 3iwdA1 THR 69 HA 0.16 0.26 1.19 -0.75 4.39 5.25 3iwdA1 THR 69 HB 0.03 0.03 0.00 -0.04 4.32 4.34 3iwdA1 THR 69 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 3iwdA1 TRP 70 H 0.38 0.70 0.15 -0.55 7.97 8.66 3iwdA1 TRP 70 HA 0.07 0.17 0.79 -0.75 4.62 4.90 3iwdA1 TRP 70 HB2 0.41 0.08 0.13 -0.04 3.23 3.81 3iwdA1 TRP 70 HB3 0.31 -0.14 0.16 -0.04 3.23 3.52 3iwdA1 TRP 70 HD1 0.28 -0.04 0.02 -0.04 7.22 7.44 3iwdA1 TRP 70 HE1 0.14 -0.00 -0.02 -0.04 10.20 10.28 3iwdA1 TRP 70 HE3 0.24 0.05 -0.36 -0.04 7.59 7.47 3iwdA1 TRP 70 HZ2 0.08 -0.00 -0.04 -0.04 7.44 7.43 3iwdA1 TRP 70 HZ3 0.22 0.01 -0.09 -0.04 7.13 7.22 3iwdA1 TRP 70 HH2 0.07 -0.01 -0.06 -0.04 7.19 7.16 3iwdA1 PRO 71 HA 0.05 0.10 0.43 -0.51 4.44 4.51 3iwdA1 PRO 71 HB2 -0.03 0.02 0.06 -0.04 2.28 2.29 3iwdA1 PRO 71 HB3 -0.01 0.08 0.08 -0.04 2.02 2.14 3iwdA1 PRO 71 HG2 -0.04 0.07 0.03 -0.04 2.03 2.06 3iwdA1 PRO 71 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 3iwdA1 PRO 71 HD2 -0.06 0.12 0.11 -0.04 3.68 3.81 3iwdA1 PRO 71 HD3 -0.05 0.15 -0.40 -0.04 3.65 3.31 3iwdA1 GLU 72 H -0.07 0.08 -0.31 -0.55 8.60 7.74 3iwdA1 GLU 72 HA -0.12 0.09 0.31 -0.75 4.29 3.81 3iwdA1 GLU 72 HB2 -1.14 0.02 -0.07 -0.04 2.09 0.86 3iwdA1 GLU 72 HB3 -0.36 0.04 0.05 -0.04 1.99 1.67 3iwdA1 GLU 72 HG2 -0.17 0.04 0.02 -0.04 2.34 2.18 3iwdA1 GLU 72 HG3 -0.12 -0.01 0.04 -0.04 2.34 2.21 3iwdA1 TYR 73 H -0.01 0.27 -0.18 -0.55 8.29 7.83 3iwdA1 TYR 73 HA 0.08 0.23 0.90 -0.75 4.56 5.01 3iwdA1 TYR 73 HB2 0.15 -0.03 0.06 -0.04 3.06 3.20 3iwdA1 TYR 73 HB3 0.03 0.02 0.13 -0.04 2.98 3.12 3iwdA1 TYR 73 HD2 0.06 0.05 -0.03 -0.04 7.15 7.19 3iwdA1 TYR 73 HE2 0.12 0.01 -0.04 -0.04 6.85 6.90 3iwdA1 GLY 74 H 0.14 0.26 -0.19 -0.55 8.43 8.09 3iwdA1 GLY 74 HA2 0.11 0.01 0.28 -0.51 4.01 3.90 3iwdA1 GLY 74 HA3 0.12 0.06 0.43 -0.51 4.01 4.11 3iwdA1 TYR 75 H 0.37 0.20 -0.20 -0.55 8.29 8.11 3iwdA1 TYR 75 HA 0.12 0.22 0.89 -0.75 4.56 5.03 3iwdA1 TYR 75 HB2 0.07 0.11 -0.11 -0.04 3.06 3.10 3iwdA1 TYR 75 HB3 0.19 -0.08 -0.01 -0.04 2.98 3.04 3iwdA1 TYR 75 HD2 -0.00 -0.01 -0.10 -0.04 7.15 6.99 3iwdA1 TYR 75 HE2 -0.26 -0.01 -0.09 -0.04 6.85 6.45 3iwdA1 ALA 76 H -0.46 0.29 0.16 -0.55 8.40 7.85 3iwdA1 ALA 76 HA -0.09 0.23 0.97 -0.75 4.34 4.70 3iwdA1 ALA 76 HB3 -0.06 0.00 -0.09 -0.04 1.41 1.23 3iwdA1 ALA 77 H 0.09 0.82 0.31 -0.55 8.40 9.07 3iwdA1 ALA 77 HA -0.00 0.11 0.82 -0.75 4.34 4.52 3iwdA1 ALA 77 HB3 0.36 -0.01 0.10 -0.04 1.41 1.82 3iwdA1 ILE 78 H 0.06 0.23 0.15 -0.55 8.25 8.15 3iwdA1 ILE 78 HA 0.07 0.32 1.10 -0.75 4.18 4.92 3iwdA1 ILE 78 HB 0.05 -0.01 0.07 -0.04 1.89 1.96 3iwdA1 ILE 78 HG12 0.00 0.06 -0.07 -0.04 1.49 1.44 3iwdA1 ILE 78 HG13 -0.01 -0.10 -0.49 -0.04 1.21 0.57 3iwdA1 ILE 78 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.72 3iwdA1 ILE 78 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 3iwdA1 ASP 79 H 0.09 0.64 0.29 -0.55 8.40 8.87 3iwdA1 ASP 79 HA 0.06 0.16 0.93 -0.75 4.63 5.02 3iwdA1 ASP 79 HB2 0.22 -0.05 0.07 -0.04 2.71 2.91 3iwdA1 ASP 79 HB3 0.21 0.04 -0.05 -0.04 2.70 2.85 3iwdA1 LEU 80 H -0.04 0.22 0.05 -0.55 8.37 8.06 3iwdA1 LEU 80 HA 0.00 0.21 1.01 -0.75 4.35 4.82 3iwdA1 LEU 80 HB2 -0.17 -0.03 0.18 -0.04 1.64 1.58 3iwdA1 LEU 80 HB3 -0.07 -0.02 0.08 -0.04 1.64 1.59 3iwdA1 LEU 80 HG -0.01 -0.07 -0.41 -0.04 1.64 1.11 3iwdA1 LEU 80 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.78 3iwdA1 LEU 80 HD23 0.02 0.04 -0.07 -0.04 0.89 0.84 3iwdA1 PHE 81 H -0.02 0.84 0.20 -0.55 8.34 8.81 3iwdA1 PHE 81 HA -0.15 0.03 0.87 -0.75 4.62 4.61 3iwdA1 PHE 81 HB2 -0.39 -0.13 -0.01 -0.04 3.15 2.57 3iwdA1 PHE 81 HB3 -0.74 0.26 0.22 -0.04 3.06 2.76 3iwdA1 PHE 81 HD2 -0.18 0.04 -0.07 -0.04 7.28 7.03 3iwdA1 PHE 81 HE2 -0.00 -0.00 -0.05 -0.04 7.38 7.28 3iwdA1 PHE 81 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 3iwdA1 THR 82 H 0.18 0.17 0.15 -0.55 8.28 8.24 3iwdA1 THR 82 HA -0.03 0.24 0.91 -0.75 4.39 4.75 3iwdA1 THR 82 HB 0.01 0.02 -0.08 -0.04 4.32 4.23 3iwdA1 THR 82 HG23 -0.01 -0.02 -0.31 -0.04 1.22 0.84 3iwdA1 CYS 83 H -0.02 0.19 0.17 -0.55 8.50 8.29 3iwdA1 CYS 83 HA 0.07 0.18 1.00 -0.75 4.58 5.07 3iwdA1 CYS 83 HB2 -0.03 -0.01 0.07 -0.04 2.97 2.96 3iwdA1 CYS 83 HB3 0.02 -0.03 0.01 -0.04 2.97 2.93 3iwdA1 GLY 84 H 0.05 0.13 0.15 -0.55 8.43 8.21 3iwdA1 GLY 84 HA2 0.05 0.01 0.41 -0.51 4.01 3.98 3iwdA1 GLY 84 HA3 0.03 0.14 0.76 -0.51 4.01 4.43 3iwdA1 GLU 85 H 0.04 0.11 0.18 -0.55 8.60 8.38 3iwdA1 GLU 85 HA 0.03 0.21 0.62 -0.75 4.29 4.41 3iwdA1 GLU 85 HB2 0.04 -0.03 0.14 -0.04 2.09 2.20 3iwdA1 GLU 85 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 3iwdA1 GLU 85 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 3iwdA1 GLU 85 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 3iwdA1 ASP 86 H 0.03 0.04 -0.02 -0.55 8.40 7.90 3iwdA1 ASP 86 HA 0.03 0.15 0.49 -0.75 4.63 4.54 3iwdA1 ASP 86 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 3iwdA1 ASP 86 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 3iwdA1 VAL 87 H 0.03 0.21 -0.68 -0.55 8.24 7.25 3iwdA1 VAL 87 HA 0.02 0.13 0.85 -0.75 4.13 4.38 3iwdA1 VAL 87 HB 0.02 0.08 -0.08 -0.04 2.12 2.10 3iwdA1 VAL 87 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 3iwdA1 VAL 87 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 3iwdA1 ASP 88 H 0.04 0.19 0.06 -0.55 8.40 8.14 3iwdA1 ASP 88 HA 0.08 0.30 0.89 -0.75 4.63 5.15 3iwdA1 ASP 88 HB2 0.08 0.13 -0.07 -0.04 2.71 2.81 3iwdA1 ASP 88 HB3 0.09 -0.04 0.15 -0.04 2.70 2.85 3iwdA1 PRO 89 HA -0.03 0.08 0.40 -0.51 4.44 4.38 3iwdA1 PRO 89 HB2 -0.30 0.07 0.04 -0.04 2.28 2.05 3iwdA1 PRO 89 HB3 -0.09 0.06 0.01 -0.04 2.02 1.96 3iwdA1 PRO 89 HG2 -0.39 -0.03 0.08 -0.04 2.03 1.65 3iwdA1 PRO 89 HG3 -0.14 0.13 0.11 -0.04 2.03 2.09 3iwdA1 PRO 89 HD2 0.09 0.10 0.26 -0.04 3.68 4.08 3iwdA1 PRO 89 HD3 0.01 0.29 0.13 -0.04 3.65 4.05 3iwdA1 TRP 90 H 0.14 0.19 -0.20 -0.55 7.97 7.55 3iwdA1 TRP 90 HA 0.11 0.09 0.43 -0.75 4.62 4.49 3iwdA1 TRP 90 HB2 0.02 0.02 0.02 -0.04 3.23 3.25 3iwdA1 TRP 90 HB3 0.05 0.04 0.02 -0.04 3.23 3.30 3iwdA1 TRP 90 HD1 -0.03 0.02 0.03 -0.04 7.22 7.20 3iwdA1 TRP 90 HE1 -0.09 0.03 -0.01 -0.04 10.20 10.10 3iwdA1 TRP 90 HE3 -0.38 -0.04 0.01 -0.04 7.59 7.14 3iwdA1 TRP 90 HZ2 -0.18 0.00 -0.07 -0.04 7.44 7.15 3iwdA1 TRP 90 HZ3 -1.41 0.02 -0.06 -0.04 7.13 5.63 3iwdA1 TRP 90 HH2 -0.36 0.01 -0.08 -0.04 7.19 6.72 3iwdA1 LYS 91 H 0.18 0.31 -0.39 -0.55 8.42 7.97 3iwdA1 LYS 91 HA 0.18 0.10 0.51 -0.75 4.32 4.35 3iwdA1 LYS 91 HB2 0.08 0.13 0.13 -0.04 1.87 2.17 3iwdA1 LYS 91 HB3 0.08 0.02 0.03 -0.04 1.79 1.88 3iwdA1 LYS 91 HG2 0.12 -0.06 0.03 -0.04 1.46 1.51 3iwdA1 LYS 91 HG3 0.07 0.04 0.04 -0.04 1.46 1.57 3iwdA1 LYS 91 HD2 0.09 0.03 0.02 -0.04 1.69 1.78 3iwdA1 LYS 91 HD3 0.15 -0.04 -0.10 -0.04 1.68 1.65 3iwdA1 LYS 91 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 3iwdA1 LYS 91 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 3iwdA1 ALA 92 H 0.09 0.23 -0.14 -0.55 8.40 8.02 3iwdA1 ALA 92 HA 0.08 0.05 0.38 -0.75 4.34 4.10 3iwdA1 ALA 92 HB3 0.03 0.05 0.08 -0.04 1.41 1.54 3iwdA1 PHE 93 H 0.19 0.43 -0.16 -0.55 8.34 8.24 3iwdA1 PHE 93 HA -0.01 0.03 0.38 -0.75 4.62 4.26 3iwdA1 PHE 93 HB2 -0.22 0.00 0.04 -0.04 3.15 2.93 3iwdA1 PHE 93 HB3 0.07 0.03 0.14 -0.04 3.06 3.26 3iwdA1 PHE 93 HD2 0.18 0.05 -0.07 -0.04 7.28 7.40 3iwdA1 PHE 93 HE2 0.16 0.00 -0.09 -0.04 7.38 7.41 3iwdA1 PHE 93 HZ 0.16 0.02 -0.10 -0.04 7.32 7.36 3iwdA1 GLU 94 H 0.31 0.51 -0.22 -0.55 8.60 8.65 3iwdA1 GLU 94 HA -0.20 0.01 0.44 -0.75 4.29 3.79 3iwdA1 GLU 94 HB2 0.17 0.10 0.21 -0.04 2.09 2.53 3iwdA1 GLU 94 HB3 0.08 -0.03 0.01 -0.04 1.99 2.01 3iwdA1 GLU 94 HG2 0.47 0.16 0.10 -0.04 2.34 3.03 3iwdA1 GLU 94 HG3 0.20 -0.05 0.02 -0.04 2.34 2.47 3iwdA1 HIS 95 H 0.12 0.49 -0.21 -0.55 8.41 8.27 3iwdA1 HIS 95 HA -0.03 0.04 0.44 -0.75 4.63 4.33 3iwdA1 HIS 95 HB2 0.00 0.00 0.09 -0.04 3.26 3.32 3iwdA1 HIS 95 HB3 -0.01 0.08 0.13 -0.04 3.20 3.35 3iwdA1 HIS 95 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.77 3iwdA1 HIS 95 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 3iwdA1 LEU 96 H -0.03 0.56 -0.09 -0.55 8.37 8.26 3iwdA1 LEU 96 HA -0.18 0.03 0.49 -0.75 4.35 3.94 3iwdA1 LEU 96 HB2 -0.06 0.06 0.10 -0.04 1.64 1.70 3iwdA1 LEU 96 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.46 3iwdA1 LEU 96 HG 0.08 0.08 0.04 -0.04 1.64 1.80 3iwdA1 LEU 96 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.79 3iwdA1 LEU 96 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3iwdA1 LYS 97 H -0.34 0.67 -0.09 -0.55 8.42 8.10 3iwdA1 LYS 97 HA -0.19 -0.03 0.38 -0.75 4.32 3.73 3iwdA1 LYS 97 HB2 -0.77 -0.01 0.07 -0.04 1.87 1.11 3iwdA1 LYS 97 HB3 -0.45 0.09 0.13 -0.04 1.79 1.52 3iwdA1 LYS 97 HG2 -0.12 -0.01 -0.04 -0.04 1.46 1.26 3iwdA1 LYS 97 HG3 -0.17 -0.05 -0.08 -0.04 1.46 1.12 3iwdA1 LYS 97 HD2 -0.10 -0.04 -0.09 -0.04 1.69 1.42 3iwdA1 LYS 97 HD3 -0.13 0.07 -0.54 -0.04 1.68 1.04 3iwdA1 LYS 97 HE2 -0.04 0.20 -0.11 -0.04 2.99 3.00 3iwdA1 LYS 97 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3iwdA1 LYS 98 H -0.20 0.39 -0.27 -0.55 8.42 7.79 3iwdA1 LYS 98 HA -0.09 0.05 0.40 -0.75 4.32 3.92 3iwdA1 LYS 98 HB2 -0.15 0.14 0.19 -0.04 1.87 2.00 3iwdA1 LYS 98 HB3 -0.10 -0.03 -0.02 -0.04 1.79 1.60 3iwdA1 LYS 98 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 3iwdA1 LYS 98 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.37 3iwdA1 LYS 98 HD2 -0.10 -0.11 0.03 -0.04 1.69 1.46 3iwdA1 LYS 98 HD3 -0.06 0.34 0.11 -0.04 1.68 2.03 3iwdA1 LYS 98 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 3iwdA1 LYS 98 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3iwdA1 ALA 99 H -0.28 0.51 -0.06 -0.55 8.40 8.03 3iwdA1 ALA 99 HA -0.14 0.02 0.41 -0.75 4.34 3.88 3iwdA1 ALA 99 HB3 -0.28 -0.02 0.09 -0.04 1.41 1.16 3iwdA1 LEU 100 H -0.11 0.60 -0.18 -0.55 8.37 8.12 3iwdA1 LEU 100 HA -0.04 0.09 0.67 -0.75 4.35 4.31 3iwdA1 LEU 100 HB2 -0.07 0.21 0.09 -0.04 1.64 1.83 3iwdA1 LEU 100 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 3iwdA1 LEU 100 HG -0.03 -0.02 -0.02 -0.04 1.64 1.52 3iwdA1 LEU 100 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.70 3iwdA1 LEU 100 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 3iwdA1 LYS 101 H -0.07 0.30 -0.32 -0.55 8.42 7.78 3iwdA1 LYS 101 HA -0.04 0.06 0.30 -0.75 4.32 3.89 3iwdA1 LYS 101 HB2 -0.01 0.18 0.08 -0.04 1.87 2.07 3iwdA1 LYS 101 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.81 3iwdA1 LYS 101 HG2 -0.03 0.08 -0.42 -0.04 1.46 1.05 3iwdA1 LYS 101 HG3 -0.02 -0.09 -0.09 -0.04 1.46 1.23 3iwdA1 LYS 101 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.56 3iwdA1 LYS 101 HD3 -0.04 0.23 0.08 -0.04 1.68 1.91 3iwdA1 LYS 101 HE2 -0.03 0.07 0.00 -0.04 2.99 2.99 3iwdA1 LYS 101 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 3iwdA1 ALA 102 H -0.04 0.16 -0.13 -0.55 8.40 7.85 3iwdA1 ALA 102 HA 0.02 0.05 0.43 -0.75 4.34 4.08 3iwdA1 ALA 102 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 3iwdA1 LYS 103 H 0.04 0.12 0.24 -0.55 8.42 8.27 3iwdA1 LYS 103 HA 0.03 0.19 0.80 -0.75 4.32 4.58 3iwdA1 LYS 103 HB2 0.02 0.09 0.08 -0.04 1.87 2.03 3iwdA1 LYS 103 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 3iwdA1 LYS 103 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3iwdA1 LYS 103 HG3 0.02 0.00 0.12 -0.04 1.46 1.56 3iwdA1 LYS 103 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 3iwdA1 LYS 103 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 3iwdA1 LYS 103 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 3iwdA1 LYS 103 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 3iwdA1 ARG 104 H 0.06 0.18 0.05 -0.55 8.46 8.20 3iwdA1 ARG 104 HA 0.08 0.11 0.68 -0.75 4.34 4.46 3iwdA1 ARG 104 HB2 0.05 0.03 -0.29 -0.04 1.90 1.66 3iwdA1 ARG 104 HB3 0.07 -0.02 0.01 -0.04 1.80 1.83 3iwdA1 ARG 104 HG2 0.07 -0.01 -0.08 -0.04 1.67 1.61 3iwdA1 ARG 104 HG3 0.06 0.02 0.11 -0.04 1.67 1.82 3iwdA1 ARG 104 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 3iwdA1 ARG 104 HD3 0.04 0.03 -0.01 -0.04 3.22 3.23 3iwdA1 VAL 105 H 0.12 0.25 0.15 -0.55 8.24 8.21 3iwdA1 VAL 105 HA 0.16 0.21 0.85 -0.75 4.13 4.59 3iwdA1 VAL 105 HB 0.26 0.00 -0.01 -0.04 2.12 2.33 3iwdA1 VAL 105 HG13 0.15 0.00 -0.26 -0.04 0.97 0.81 3iwdA1 VAL 105 HG23 0.30 -0.01 -0.15 -0.04 0.95 1.05 3iwdA1 HIS 106 H 0.21 0.32 0.16 -0.55 8.41 8.56 3iwdA1 HIS 106 HA 0.06 0.14 0.78 -0.75 4.63 4.86 3iwdA1 HIS 106 HB2 0.05 0.04 -0.07 -0.04 3.26 3.24 3iwdA1 HIS 106 HB3 0.06 -0.01 0.11 -0.04 3.20 3.32 3iwdA1 HIS 106 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 3iwdA1 HIS 106 HE1 0.00 -0.02 -0.11 -0.04 7.75 7.58 3iwdA1 VAL 107 H -0.26 0.24 0.11 -0.55 8.24 7.78 3iwdA1 VAL 107 HA -0.05 0.22 1.00 -0.75 4.13 4.54 3iwdA1 VAL 107 HB 0.06 -0.01 0.00 -0.04 2.12 2.12 3iwdA1 VAL 107 HG13 -0.28 0.00 -0.13 -0.04 0.97 0.52 3iwdA1 VAL 107 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 3iwdA1 VAL 108 H -0.09 0.26 0.14 -0.55 8.24 7.99 3iwdA1 VAL 108 HA -0.16 0.16 0.87 -0.75 4.13 4.25 3iwdA1 VAL 108 HB -0.10 -0.00 0.11 -0.04 2.12 2.08 3iwdA1 VAL 108 HG13 -0.40 -0.00 -0.17 -0.04 0.97 0.37 3iwdA1 VAL 108 HG23 0.02 0.00 -0.13 -0.04 0.95 0.81 3iwdA1 GLU 109 H -0.13 0.19 0.10 -0.55 8.60 8.22 3iwdA1 GLU 109 HA -0.17 0.18 1.02 -0.75 4.29 4.57 3iwdA1 GLU 109 HB2 0.12 -0.01 0.00 -0.04 2.09 2.16 3iwdA1 GLU 109 HB3 0.03 -0.01 0.12 -0.04 1.99 2.08 3iwdA1 GLU 109 HG2 0.01 -0.03 -0.27 -0.04 2.34 2.02 3iwdA1 GLU 109 HG3 -0.04 0.07 0.03 -0.04 2.34 2.37 3iwdA1 HIS 110 H -0.10 0.21 0.17 -0.55 8.41 8.15 3iwdA1 HIS 110 HA -0.06 0.18 0.88 -0.75 4.63 4.88 3iwdA1 HIS 110 HB2 -0.17 0.01 0.05 -0.04 3.26 3.11 3iwdA1 HIS 110 HB3 -0.13 0.01 -0.09 -0.04 3.20 2.95 3iwdA1 HIS 110 HD2 -0.08 0.03 -0.06 -0.04 6.97 6.82 3iwdA1 HIS 110 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.64 3iwdA1 GLU 111 H 0.05 0.20 0.09 -0.55 8.60 8.39 3iwdA1 GLU 111 HA -0.03 0.19 0.82 -0.75 4.29 4.51 3iwdA1 GLU 111 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.19 3iwdA1 GLU 111 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.88 3iwdA1 GLU 111 HG2 -0.03 0.05 -0.02 -0.04 2.34 2.31 3iwdA1 GLU 111 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.14 3iwdA1 ARG 112 H -0.08 0.26 0.02 -0.55 8.46 8.11 3iwdA1 ARG 112 HA -0.06 0.06 0.71 -0.75 4.34 4.30 3iwdA1 ARG 112 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 3iwdA1 ARG 112 HB3 0.00 0.01 0.00 -0.04 1.80 1.78 3iwdA1 ARG 112 HG2 -0.49 0.04 -0.06 -0.04 1.67 1.12 3iwdA1 ARG 112 HG3 -1.39 0.05 -0.02 -0.04 1.67 0.26 3iwdA1 ARG 112 HD2 -0.19 -0.04 -0.30 -0.04 3.22 2.65 3iwdA1 ARG 112 HD3 -0.35 0.01 -0.12 -0.04 3.22 2.72 3iwdA1 GLY 113 H 0.01 0.13 0.14 -0.55 8.43 8.16 3iwdA1 GLY 113 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 3iwdA1 GLY 113 HA3 0.09 0.10 0.41 -0.51 4.01 4.09 3iwdA1 ARG 114 H 0.02 0.10 -0.02 -0.55 8.46 8.00 3iwdA1 ARG 114 HA -0.06 0.07 0.40 -0.75 4.34 3.99 3iwdA1 ARG 114 HB2 0.02 0.00 0.13 -0.04 1.90 2.01 3iwdA1 ARG 114 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.71 3iwdA1 ARG 114 HG2 -0.03 0.00 0.02 -0.04 1.67 1.62 3iwdA1 ARG 114 HG3 -0.02 0.09 -0.05 -0.04 1.67 1.64 3iwdA1 ARG 114 HD2 -0.00 0.01 0.05 -0.04 3.22 3.23 3iwdA1 ARG 114 HD3 0.00 0.03 0.06 -0.04 3.22 3.27 3iwdA1 TYR 115 H -0.06 0.16 0.20 -0.55 8.29 8.04 3iwdA1 TYR 115 HA 0.02 0.11 0.37 -0.75 4.56 4.29 3iwdA1 TYR 115 HB2 0.01 -0.06 0.14 -0.04 3.06 3.11 3iwdA1 TYR 115 HB3 0.01 0.06 0.01 -0.04 2.98 3.02 3iwdA1 TYR 115 HD2 0.02 0.03 0.05 -0.04 7.15 7.20 3iwdA1 TYR 115 HE2 0.02 0.01 0.05 -0.04 6.85 6.88 3iwdA1 ASP 116 H 0.11 0.02 -0.25 -0.55 8.40 7.73 3iwdA1 ASP 116 HA 0.06 0.20 0.51 -0.75 4.63 4.65 3iwdA1 ASP 116 HB2 0.04 0.04 0.08 -0.04 2.71 2.82 3iwdA1 ASP 116 HB3 0.05 -0.00 0.05 -0.04 2.70 2.76 3iwdA1 GLU 117 H 0.07 0.44 -0.37 -0.55 8.60 8.19 3iwdA1 GLU 117 HA 0.03 0.13 0.77 -0.75 4.29 4.46 3iwdA1 GLU 117 HB2 0.04 0.09 0.10 -0.04 2.09 2.28 3iwdA1 GLU 117 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 3iwdA1 GLU 117 HG2 0.03 -0.10 -0.09 -0.04 2.34 2.13 3iwdA1 GLU 117 HG3 0.02 -0.06 0.03 -0.04 2.34 2.28 3iwdA1 ILE 118 H 0.07 0.25 -0.14 -0.55 8.25 7.88 3iwdA1 ILE 118 HA 0.03 0.16 0.46 -0.75 4.18 4.08 3iwdA1 ILE 118 HB 0.04 0.00 0.03 -0.04 1.89 1.92 3iwdA1 ILE 118 HG12 0.13 0.08 -0.11 -0.04 1.49 1.54 3iwdA1 ILE 118 HG13 0.05 0.09 0.05 -0.04 1.21 1.37 3iwdA1 ILE 118 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 3iwdA1 ILE 118 HD13 0.12 -0.02 -0.04 -0.04 0.88 0.90