============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 15 0.900 -1.883 17.131 3.057 -99.200 -91.000 PHE 16 1.000 -1.277 18.415 -5.039 -99.200 -91.000 HIS 17 0.900 -6.037 12.067 -1.777 -99.200 -91.000 PHE 19 1.000 -3.346 2.570 -8.340 -99.200 -91.000 PHE 36 1.000 6.056 5.468 -2.827 -99.200 -91.000 PHE 39 1.000 10.131 9.097 -4.309 -99.200 -91.000 TYR 59 0.840 -5.673 -2.011 -4.724 -99.200 -91.000 PHE 61 1.000 -5.648 3.900 -3.007 -99.200 -91.000 PHE 64 1.000 4.357 11.711 -1.858 -99.200 -91.000 TYR 65 0.840 2.340 17.494 5.133 -99.200 -91.000 HIS 76 0.900 13.448 9.788 -9.539 -99.200 -91.000 TRP 81 1.040 13.531 -3.092 -10.518 -99.200 -91.000 TRP6 81 1.020 12.701 -5.300 -10.576 -99.200 -91.000 TRP 91 1.040 -0.202 12.612 -11.485 -99.200 -91.000 TRP6 91 1.020 0.234 13.797 -9.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dh7A12 GLY 82 HA2 0.04 -0.10 0.24 -0.51 4.01 3.69 2dh7A12 GLY 82 HA3 0.04 -0.04 0.16 -0.51 4.01 3.66 2dh7A12 SER 83 H 0.03 0.09 0.09 -0.55 8.46 8.12 2dh7A12 SER 83 HA 0.02 0.10 0.35 -0.75 4.49 4.21 2dh7A12 SER 83 HB2 0.02 -0.00 0.13 -0.04 3.95 4.06 2dh7A12 SER 83 HB3 0.02 -0.08 0.11 -0.04 3.93 3.94 2dh7A12 SER 84 H 0.02 -0.04 -0.22 -0.55 8.46 7.68 2dh7A12 SER 84 HA 0.01 0.02 0.32 -0.75 4.49 4.08 2dh7A12 SER 84 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2dh7A12 SER 84 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.88 2dh7A12 GLY 85 H 0.02 0.03 -0.35 -0.55 8.43 7.58 2dh7A12 GLY 85 HA2 0.01 -0.09 0.40 -0.51 4.01 3.81 2dh7A12 GLY 85 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 2dh7A12 SER 86 H 0.01 0.01 0.19 -0.55 8.46 8.12 2dh7A12 SER 86 HA 0.01 0.17 0.70 -0.75 4.49 4.62 2dh7A12 SER 86 HB2 0.00 0.01 0.13 -0.04 3.95 4.04 2dh7A12 SER 86 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 2dh7A12 SER 87 H 0.01 0.12 0.17 -0.55 8.46 8.22 2dh7A12 SER 87 HA 0.03 0.08 0.62 -0.75 4.49 4.46 2dh7A12 SER 87 HB2 0.02 -0.01 0.15 -0.04 3.95 4.06 2dh7A12 SER 87 HB3 0.03 -0.04 0.04 -0.04 3.93 3.92 2dh7A12 GLY 88 H 0.02 0.12 0.08 -0.55 8.43 8.10 2dh7A12 GLY 88 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 2dh7A12 GLY 88 HA3 0.00 0.18 0.61 -0.51 4.01 4.29 2dh7A12 GLN 89 H 0.01 0.16 0.19 -0.55 8.47 8.28 2dh7A12 GLN 89 HA -0.03 0.23 0.99 -0.75 4.36 4.80 2dh7A12 GLN 89 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 2dh7A12 GLN 89 HB3 -0.02 -0.11 0.07 -0.04 2.02 1.93 2dh7A12 GLN 89 HG2 -0.03 0.08 -0.00 -0.04 2.40 2.41 2dh7A12 GLN 89 HG3 0.03 -0.03 -0.09 -0.04 2.39 2.26 2dh7A12 GLN 89 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 2dh7A12 GLN 89 HE22 0.10 0.03 -0.01 -0.04 7.69 7.77 2dh7A12 LYS 90 H -0.04 0.19 0.13 -0.55 8.42 8.14 2dh7A12 LYS 90 HA -0.01 0.26 0.87 -0.75 4.32 4.68 2dh7A12 LYS 90 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.91 2dh7A12 LYS 90 HB3 -0.02 0.04 0.18 -0.04 1.79 1.95 2dh7A12 LYS 90 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 2dh7A12 LYS 90 HG3 -0.01 0.06 -0.04 -0.04 1.46 1.42 2dh7A12 LYS 90 HD2 -0.01 0.04 -0.18 -0.04 1.69 1.50 2dh7A12 LYS 90 HD3 -0.02 -0.16 -0.48 -0.04 1.68 0.98 2dh7A12 LYS 90 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.88 2dh7A12 LYS 90 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2dh7A12 LYS 91 H -0.01 0.12 -0.33 -0.55 8.42 7.64 2dh7A12 LYS 91 HA -0.01 0.00 0.25 -0.75 4.32 3.81 2dh7A12 LYS 91 HB2 -0.00 -0.01 -0.10 -0.04 1.87 1.71 2dh7A12 LYS 91 HB3 -0.01 0.15 0.03 -0.04 1.79 1.91 2dh7A12 LYS 91 HG2 -0.01 0.00 0.14 -0.04 1.46 1.56 2dh7A12 LYS 91 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2dh7A12 LYS 91 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2dh7A12 LYS 91 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2dh7A12 LYS 91 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 2dh7A12 LYS 91 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 2dh7A12 ASP 92 H -0.04 -0.02 -0.39 -0.55 8.40 7.40 2dh7A12 ASP 92 HA -0.02 0.12 0.65 -0.75 4.63 4.63 2dh7A12 ASP 92 HB2 -0.02 0.22 -0.21 -0.04 2.71 2.65 2dh7A12 ASP 92 HB3 -0.04 -0.09 -0.05 -0.04 2.70 2.48 2dh7A12 THR 93 H -0.01 0.22 0.00 -0.55 8.28 7.94 2dh7A12 THR 93 HA -0.18 0.01 0.60 -0.75 4.39 4.08 2dh7A12 THR 93 HB 0.10 0.01 -0.07 -0.04 4.32 4.32 2dh7A12 THR 93 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 2dh7A12 SER 94 H -0.17 0.09 0.21 -0.55 8.46 8.05 2dh7A12 SER 94 HA 0.03 0.25 0.89 -0.75 4.49 4.90 2dh7A12 SER 94 HB2 -0.03 -0.00 -0.14 -0.04 3.95 3.73 2dh7A12 SER 94 HB3 -0.08 -0.05 0.09 -0.04 3.93 3.85 2dh7A12 ASN 95 H -0.20 -0.03 0.20 -0.55 8.53 7.95 2dh7A12 ASN 95 HA -0.18 0.11 0.48 -0.75 4.76 4.42 2dh7A12 ASN 95 HB2 -0.14 -0.01 0.19 -0.04 2.88 2.87 2dh7A12 ASN 95 HB3 -0.21 -0.06 0.15 -0.04 2.79 2.63 2dh7A12 ASN 95 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 2dh7A12 ASN 95 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 2dh7A12 HIS 96 H -0.38 -0.14 -0.07 -0.55 8.41 7.27 2dh7A12 HIS 96 HA -0.10 0.15 0.30 -0.75 4.63 4.23 2dh7A12 HIS 96 HB2 -0.14 -0.08 -0.19 -0.04 3.26 2.82 2dh7A12 HIS 96 HB3 -0.03 0.10 -0.07 -0.04 3.20 3.15 2dh7A12 HIS 96 HD2 -0.05 0.18 0.09 -0.04 6.97 7.15 2dh7A12 HIS 96 HE1 -0.53 0.00 -0.05 -0.04 7.75 7.13 2dh7A12 PHE 97 H 0.39 0.37 0.16 -0.55 8.34 8.71 2dh7A12 PHE 97 HA -0.01 0.24 0.83 -0.75 4.62 4.93 2dh7A12 PHE 97 HB2 0.29 -0.04 0.04 -0.04 3.15 3.40 2dh7A12 PHE 97 HB3 0.43 0.04 0.03 -0.04 3.06 3.52 2dh7A12 PHE 97 HD2 0.12 0.08 -0.13 -0.04 7.28 7.31 2dh7A12 PHE 97 HE2 0.02 -0.01 0.04 -0.04 7.38 7.39 2dh7A12 PHE 97 HZ 0.03 -0.00 0.04 -0.04 7.32 7.35 2dh7A12 HIS 98 H 0.22 0.25 0.23 -0.55 8.41 8.57 2dh7A12 HIS 98 HA 0.23 0.09 0.86 -0.75 4.63 5.06 2dh7A12 HIS 98 HB2 0.23 0.27 0.19 -0.04 3.26 3.92 2dh7A12 HIS 98 HB3 0.25 -0.06 -0.03 -0.04 3.20 3.32 2dh7A12 HIS 98 HD2 0.09 -0.02 0.02 -0.04 6.97 7.01 2dh7A12 HIS 98 HE1 0.03 0.02 -0.13 -0.04 7.75 7.62 2dh7A12 VAL 99 H 0.27 0.45 0.28 -0.55 8.24 8.69 2dh7A12 VAL 99 HA 0.09 0.10 1.12 -0.75 4.13 4.68 2dh7A12 VAL 99 HB 0.14 0.12 0.20 -0.04 2.12 2.54 2dh7A12 VAL 99 HG13 -0.14 0.00 -0.09 -0.04 0.97 0.71 2dh7A12 VAL 99 HG23 0.06 0.02 -0.18 -0.04 0.95 0.80 2dh7A12 PHE 100 H 0.14 0.58 0.33 -0.55 8.34 8.83 2dh7A12 PHE 100 HA -0.37 0.15 0.88 -0.75 4.62 4.52 2dh7A12 PHE 100 HB2 -0.17 -0.03 -0.01 -0.04 3.15 2.89 2dh7A12 PHE 100 HB3 -0.08 0.09 0.00 -0.04 3.06 3.03 2dh7A12 PHE 100 HD2 -0.45 -0.02 -0.14 -0.04 7.28 6.62 2dh7A12 PHE 100 HE2 -0.18 -0.03 -0.16 -0.04 7.38 6.96 2dh7A12 PHE 100 HZ -0.14 -0.03 -0.13 -0.04 7.32 6.98 2dh7A12 VAL 101 H -0.97 0.59 0.35 -0.55 8.24 7.66 2dh7A12 VAL 101 HA -0.46 0.32 1.10 -0.75 4.13 4.34 2dh7A12 VAL 101 HB -0.33 -0.17 0.05 -0.04 2.12 1.63 2dh7A12 VAL 101 HG13 -0.08 0.04 -0.09 -0.04 0.97 0.79 2dh7A12 VAL 101 HG23 -0.19 -0.02 -0.32 -0.04 0.95 0.38 2dh7A12 GLY 102 H -0.37 0.43 0.08 -0.55 8.43 8.02 2dh7A12 GLY 102 HA2 -0.20 0.23 1.12 -0.51 4.01 4.65 2dh7A12 GLY 102 HA3 -0.11 0.01 0.31 -0.51 4.01 3.71 2dh7A12 ASP 103 H 0.01 0.21 0.23 -0.55 8.40 8.30 2dh7A12 ASP 103 HA -0.02 0.04 0.34 -0.75 4.63 4.23 2dh7A12 ASP 103 HB2 -0.08 -0.00 -0.36 -0.04 2.71 2.23 2dh7A12 ASP 103 HB3 -0.09 0.08 0.08 -0.04 2.70 2.73 2dh7A12 LEU 104 H -0.03 0.29 -0.33 -0.55 8.37 7.75 2dh7A12 LEU 104 HA -0.04 0.14 0.60 -0.75 4.35 4.29 2dh7A12 LEU 104 HB2 -0.05 -0.13 -0.30 -0.04 1.64 1.12 2dh7A12 LEU 104 HB3 -0.03 0.03 -0.17 -0.04 1.64 1.42 2dh7A12 LEU 104 HG -0.11 0.08 -0.38 -0.04 1.64 1.19 2dh7A12 LEU 104 HD13 -0.12 -0.04 -0.19 -0.04 0.93 0.53 2dh7A12 LEU 104 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 2dh7A12 SER 105 H -0.02 0.21 0.16 -0.55 8.46 8.26 2dh7A12 SER 105 HA 0.00 0.10 0.36 -0.75 4.49 4.20 2dh7A12 SER 105 HB2 0.03 0.00 0.30 -0.04 3.95 4.24 2dh7A12 SER 105 HB3 0.02 -0.01 0.20 -0.04 3.93 4.11 2dh7A12 PRO 106 HA -0.00 0.16 0.45 -0.51 4.44 4.53 2dh7A12 PRO 106 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 2dh7A12 PRO 106 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 2dh7A12 PRO 106 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2dh7A12 PRO 106 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2dh7A12 PRO 106 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 2dh7A12 PRO 106 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 2dh7A12 GLU 107 H 0.02 0.05 -0.40 -0.55 8.60 7.72 2dh7A12 GLU 107 HA 0.01 0.18 0.64 -0.75 4.29 4.37 2dh7A12 GLU 107 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 2dh7A12 GLU 107 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.95 2dh7A12 GLU 107 HG2 0.03 0.00 -0.29 -0.04 2.34 2.04 2dh7A12 GLU 107 HG3 0.03 -0.01 -0.24 -0.04 2.34 2.09 2dh7A12 ILE 108 H 0.01 0.25 -0.49 -0.55 8.25 7.47 2dh7A12 ILE 108 HA 0.02 -0.01 0.37 -0.75 4.18 3.80 2dh7A12 ILE 108 HB -0.01 0.11 -0.10 -0.04 1.89 1.85 2dh7A12 ILE 108 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.35 2dh7A12 ILE 108 HG13 0.00 -0.08 -0.02 -0.04 1.21 1.08 2dh7A12 ILE 108 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 2dh7A12 ILE 108 HD13 0.04 0.02 -0.01 -0.04 0.88 0.89 2dh7A12 THR 109 H 0.01 0.07 0.16 -0.55 8.28 7.97 2dh7A12 THR 109 HA -0.01 0.30 0.76 -0.75 4.39 4.68 2dh7A12 THR 109 HB -0.00 -0.10 0.20 -0.04 4.32 4.38 2dh7A12 THR 109 HG23 0.00 0.08 -0.27 -0.04 1.22 0.99 2dh7A12 THR 110 H -0.01 0.25 0.17 -0.55 8.28 8.14 2dh7A12 THR 110 HA -0.03 0.10 0.42 -0.75 4.39 4.13 2dh7A12 THR 110 HB -0.01 0.00 0.16 -0.04 4.32 4.43 2dh7A12 THR 110 HG23 -0.02 0.02 0.08 -0.04 1.22 1.25 2dh7A12 GLU 111 H -0.00 0.09 -0.02 -0.55 8.60 8.13 2dh7A12 GLU 111 HA 0.01 0.16 0.45 -0.75 4.29 4.16 2dh7A12 GLU 111 HB2 0.01 0.08 0.05 -0.04 2.09 2.19 2dh7A12 GLU 111 HB3 0.00 0.01 0.10 -0.04 1.99 2.07 2dh7A12 GLU 111 HG2 0.01 -0.22 -0.00 -0.04 2.34 2.09 2dh7A12 GLU 111 HG3 0.01 0.07 -0.29 -0.04 2.34 2.09 2dh7A12 ASP 112 H 0.02 -0.01 -0.35 -0.55 8.40 7.51 2dh7A12 ASP 112 HA 0.04 0.14 0.32 -0.75 4.63 4.37 2dh7A12 ASP 112 HB2 0.03 -0.16 0.13 -0.04 2.71 2.67 2dh7A12 ASP 112 HB3 0.06 0.10 -0.08 -0.04 2.70 2.74 2dh7A12 ILE 113 H 0.03 0.37 -0.23 -0.55 8.25 7.86 2dh7A12 ILE 113 HA 0.26 0.08 0.31 -0.75 4.18 4.08 2dh7A12 ILE 113 HB -0.07 0.08 -0.02 -0.04 1.89 1.83 2dh7A12 ILE 113 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 2dh7A12 ILE 113 HG13 -0.01 0.28 0.03 -0.04 1.21 1.46 2dh7A12 ILE 113 HG23 -0.49 0.00 -0.16 -0.04 0.93 0.24 2dh7A12 ILE 113 HD13 -0.11 0.00 -0.16 -0.04 0.88 0.57 2dh7A12 LYS 114 H 0.02 0.35 -0.34 -0.55 8.42 7.89 2dh7A12 LYS 114 HA 0.01 0.03 0.34 -0.75 4.32 3.95 2dh7A12 LYS 114 HB2 0.01 0.06 0.17 -0.04 1.87 2.07 2dh7A12 LYS 114 HB3 0.01 -0.01 0.00 -0.04 1.79 1.76 2dh7A12 LYS 114 HG2 -0.04 -0.08 -0.00 -0.04 1.46 1.30 2dh7A12 LYS 114 HG3 -0.02 0.25 0.07 -0.04 1.46 1.72 2dh7A12 LYS 114 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 2dh7A12 LYS 114 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2dh7A12 LYS 114 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.92 2dh7A12 LYS 114 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2dh7A12 SER 115 H 0.07 0.43 -0.33 -0.55 8.46 8.08 2dh7A12 SER 115 HA 0.04 0.11 0.75 -0.75 4.49 4.64 2dh7A12 SER 115 HB2 0.03 -0.02 0.06 -0.04 3.95 3.97 2dh7A12 SER 115 HB3 0.03 0.05 0.05 -0.04 3.93 4.02 2dh7A12 ALA 116 H 0.16 0.30 -0.18 -0.55 8.40 8.14 2dh7A12 ALA 116 HA 0.02 0.11 0.60 -0.75 4.34 4.31 2dh7A12 ALA 116 HB3 0.18 -0.05 0.01 -0.04 1.41 1.52 2dh7A12 PHE 117 H 0.37 0.30 -0.28 -0.55 8.34 8.18 2dh7A12 PHE 117 HA 0.47 0.17 0.80 -0.75 4.62 5.30 2dh7A12 PHE 117 HB2 0.17 0.14 -0.00 -0.04 3.15 3.42 2dh7A12 PHE 117 HB3 0.59 -0.06 0.00 -0.04 3.06 3.55 2dh7A12 PHE 117 HD2 0.25 0.02 -0.11 -0.04 7.28 7.41 2dh7A12 PHE 117 HE2 0.00 -0.04 -0.15 -0.04 7.38 7.15 2dh7A12 PHE 117 HZ -0.03 0.01 -0.16 -0.04 7.32 7.10 2dh7A12 ALA 118 H 0.13 0.06 -0.38 -0.55 8.40 7.67 2dh7A12 ALA 118 HA 0.15 0.18 0.51 -0.75 4.34 4.42 2dh7A12 ALA 118 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 2dh7A12 PRO 119 HA -0.15 0.01 0.25 -0.51 4.44 4.04 2dh7A12 PRO 119 HB2 -0.82 0.05 -0.17 -0.04 2.28 1.30 2dh7A12 PRO 119 HB3 -0.31 -0.01 0.03 -0.04 2.02 1.69 2dh7A12 PRO 119 HG2 -0.35 0.12 -0.07 -0.04 2.03 1.68 2dh7A12 PRO 119 HG3 -0.18 0.01 0.01 -0.04 2.03 1.82 2dh7A12 PRO 119 HD2 -0.22 -0.01 -0.67 -0.04 3.68 2.74 2dh7A12 PRO 119 HD3 -0.09 0.21 0.00 -0.04 3.65 3.74 2dh7A12 PHE 120 H -0.16 0.27 -1.04 -0.55 8.34 6.86 2dh7A12 PHE 120 HA -0.04 0.05 0.62 -0.75 4.62 4.50 2dh7A12 PHE 120 HB2 0.15 0.16 0.06 -0.04 3.15 3.48 2dh7A12 PHE 120 HB3 -0.14 0.02 0.08 -0.04 3.06 2.98 2dh7A12 PHE 120 HD2 0.05 0.05 -0.03 -0.04 7.28 7.31 2dh7A12 PHE 120 HE2 -0.50 0.03 -0.03 -0.04 7.38 6.85 2dh7A12 PHE 120 HZ -0.25 -0.00 -0.04 -0.04 7.32 6.99 2dh7A12 GLY 121 H 0.28 0.46 0.12 -0.55 8.43 8.75 2dh7A12 GLY 121 HA2 0.12 0.03 0.29 -0.51 4.01 3.95 2dh7A12 GLY 121 HA3 0.24 -0.09 0.47 -0.51 4.01 4.12 2dh7A12 LYS 122 H 0.16 0.05 0.16 -0.55 8.42 8.23 2dh7A12 LYS 122 HA 0.09 0.17 0.74 -0.75 4.32 4.56 2dh7A12 LYS 122 HB2 -0.06 -0.00 0.12 -0.04 1.87 1.89 2dh7A12 LYS 122 HB3 -0.08 -0.10 0.10 -0.04 1.79 1.68 2dh7A12 LYS 122 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 2dh7A12 LYS 122 HG3 -0.18 -0.03 -0.01 -0.04 1.46 1.20 2dh7A12 LYS 122 HD2 0.25 -0.11 -0.54 -0.04 1.69 1.25 2dh7A12 LYS 122 HD3 0.08 -0.01 0.07 -0.04 1.68 1.78 2dh7A12 LYS 122 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.96 2dh7A12 LYS 122 HE3 0.14 -0.09 -0.07 -0.04 2.99 2.92 2dh7A12 ILE 123 H 0.07 0.22 0.20 -0.55 8.25 8.19 2dh7A12 ILE 123 HA -0.18 0.22 0.85 -0.75 4.18 4.31 2dh7A12 ILE 123 HB -0.04 -0.00 0.07 -0.04 1.89 1.88 2dh7A12 ILE 123 HG12 -0.39 0.03 -0.18 -0.04 1.49 0.91 2dh7A12 ILE 123 HG13 0.06 0.07 -0.14 -0.04 1.21 1.15 2dh7A12 ILE 123 HG23 -0.23 0.02 -0.17 -0.04 0.93 0.51 2dh7A12 ILE 123 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.79 2dh7A12 SER 124 H -0.13 0.29 0.13 -0.55 8.46 8.21 2dh7A12 SER 124 HA 0.05 0.20 0.79 -0.75 4.49 4.78 2dh7A12 SER 124 HB2 -0.05 -0.00 -0.04 -0.04 3.95 3.82 2dh7A12 SER 124 HB3 -0.42 -0.00 -0.07 -0.04 3.93 3.39 2dh7A12 ASP 125 H -0.07 0.10 0.13 -0.55 8.40 8.02 2dh7A12 ASP 125 HA -0.02 0.21 0.86 -0.75 4.63 4.93 2dh7A12 ASP 125 HB2 0.02 -0.01 -0.16 -0.04 2.71 2.52 2dh7A12 ASP 125 HB3 0.04 -0.04 0.06 -0.04 2.70 2.71 2dh7A12 ALA 126 H -0.04 0.26 0.07 -0.55 8.40 8.14 2dh7A12 ALA 126 HA -0.06 0.40 0.93 -0.75 4.34 4.85 2dh7A12 ALA 126 HB3 -0.13 0.00 -0.03 -0.04 1.41 1.21 2dh7A12 ARG 127 H -0.01 0.56 0.35 -0.55 8.46 8.81 2dh7A12 ARG 127 HA -0.03 0.11 0.77 -0.75 4.34 4.44 2dh7A12 ARG 127 HB2 -0.02 0.00 0.07 -0.04 1.90 1.91 2dh7A12 ARG 127 HB3 -0.02 0.03 -0.22 -0.04 1.80 1.54 2dh7A12 ARG 127 HG2 0.01 -0.04 -0.38 -0.04 1.67 1.22 2dh7A12 ARG 127 HG3 -0.03 0.05 -0.10 -0.04 1.67 1.54 2dh7A12 ARG 127 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2dh7A12 ARG 127 HD3 0.15 -0.17 0.18 -0.04 3.22 3.34 2dh7A12 VAL 128 H -0.03 0.17 0.07 -0.55 8.24 7.89 2dh7A12 VAL 128 HA -0.06 0.14 0.99 -0.75 4.13 4.45 2dh7A12 VAL 128 HB -0.05 0.03 -0.24 -0.04 2.12 1.81 2dh7A12 VAL 128 HG13 -0.03 -0.00 -0.04 -0.04 0.97 0.86 2dh7A12 VAL 128 HG23 -0.08 0.04 -0.21 -0.04 0.95 0.66 2dh7A12 VAL 129 H -0.08 0.19 0.21 -0.55 8.24 8.02 2dh7A12 VAL 129 HA -0.08 -0.01 0.39 -0.75 4.13 3.68 2dh7A12 VAL 129 HB -0.74 0.09 0.17 -0.04 2.12 1.60 2dh7A12 VAL 129 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.85 2dh7A12 VAL 129 HG23 0.16 -0.01 0.02 -0.04 0.95 1.08 2dh7A12 LYS 130 H -0.07 0.15 0.22 -0.55 8.42 8.17 2dh7A12 LYS 130 HA -0.08 -0.04 0.97 -0.75 4.32 4.43 2dh7A12 LYS 130 HB2 -0.03 -0.02 -0.04 -0.04 1.87 1.74 2dh7A12 LYS 130 HB3 -0.03 -0.03 -0.28 -0.04 1.79 1.41 2dh7A12 LYS 130 HG2 -0.04 -0.14 -0.73 -0.04 1.46 0.51 2dh7A12 LYS 130 HG3 -0.06 0.13 -0.42 -0.04 1.46 1.07 2dh7A12 LYS 130 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 2dh7A12 LYS 130 HD3 -0.02 0.22 -0.07 -0.04 1.68 1.76 2dh7A12 LYS 130 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2dh7A12 LYS 130 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 2dh7A12 ASP 131 H -0.02 0.65 0.23 -0.55 8.40 8.71 2dh7A12 ASP 131 HA 0.01 0.16 0.60 -0.75 4.63 4.65 2dh7A12 ASP 131 HB2 0.01 0.22 0.16 -0.04 2.71 3.07 2dh7A12 ASP 131 HB3 0.01 -0.33 0.22 -0.04 2.70 2.55 2dh7A12 MET 132 H 0.01 0.21 0.19 -0.55 8.47 8.33 2dh7A12 MET 132 HA 0.00 0.23 0.72 -0.75 4.52 4.72 2dh7A12 MET 132 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 2dh7A12 MET 132 HB3 0.00 0.05 0.20 -0.04 2.03 2.24 2dh7A12 MET 132 HG2 0.00 0.02 0.03 -0.04 2.63 2.65 2dh7A12 MET 132 HG3 0.00 0.06 -0.08 -0.04 2.56 2.50 2dh7A12 MET 132 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 2dh7A12 ALA 133 H 0.01 -0.21 -0.32 -0.55 8.40 7.33 2dh7A12 ALA 133 HA 0.01 0.30 0.92 -0.75 4.34 4.81 2dh7A12 ALA 133 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 2dh7A12 THR 134 H 0.01 -0.21 0.08 -0.55 8.28 7.60 2dh7A12 THR 134 HA 0.00 0.30 0.89 -0.75 4.39 4.84 2dh7A12 THR 134 HB 0.00 0.09 0.08 -0.04 4.32 4.45 2dh7A12 THR 134 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2dh7A12 GLY 135 H -0.00 -0.14 0.01 -0.55 8.43 7.76 2dh7A12 GLY 135 HA2 -0.01 0.21 0.33 -0.51 4.01 4.04 2dh7A12 GLY 135 HA3 -0.00 0.14 0.50 -0.51 4.01 4.14 2dh7A12 LYS 136 H -0.00 -0.11 -0.08 -0.55 8.42 7.67 2dh7A12 LYS 136 HA -0.01 0.26 0.89 -0.75 4.32 4.71 2dh7A12 LYS 136 HB2 -0.00 -0.03 -0.04 -0.04 1.87 1.76 2dh7A12 LYS 136 HB3 -0.00 0.09 0.08 -0.04 1.79 1.92 2dh7A12 LYS 136 HG2 -0.00 -0.04 -0.43 -0.04 1.46 0.95 2dh7A12 LYS 136 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 2dh7A12 LYS 136 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2dh7A12 LYS 136 HD3 -0.00 0.07 -0.09 -0.04 1.68 1.61 2dh7A12 LYS 136 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2dh7A12 LYS 136 HE3 0.00 0.13 -0.05 -0.04 2.99 3.04 2dh7A12 SER 137 H -0.02 0.23 0.16 -0.55 8.46 8.28 2dh7A12 SER 137 HA -0.06 0.11 0.42 -0.75 4.49 4.20 2dh7A12 SER 137 HB2 -0.02 0.04 0.16 -0.04 3.95 4.08 2dh7A12 SER 137 HB3 -0.05 -0.06 -0.06 -0.04 3.93 3.72 2dh7A12 LYS 138 H -0.12 0.50 0.44 -0.55 8.42 8.68 2dh7A12 LYS 138 HA 0.01 0.03 0.41 -0.75 4.32 4.02 2dh7A12 LYS 138 HB2 -0.32 0.09 0.02 -0.04 1.87 1.62 2dh7A12 LYS 138 HB3 0.16 0.00 -0.06 -0.04 1.79 1.85 2dh7A12 LYS 138 HG2 0.03 -0.05 -0.06 -0.04 1.46 1.34 2dh7A12 LYS 138 HG3 -0.05 -0.07 -0.54 -0.04 1.46 0.75 2dh7A12 LYS 138 HD2 0.17 0.02 -0.12 -0.04 1.69 1.71 2dh7A12 LYS 138 HD3 0.22 0.01 -0.06 -0.04 1.68 1.80 2dh7A12 LYS 138 HE2 0.04 0.17 -0.13 -0.04 2.99 3.03 2dh7A12 LYS 138 HE3 0.11 0.02 -0.03 -0.04 2.99 3.05 2dh7A12 GLY 139 H -0.11 0.03 -0.11 -0.55 8.43 7.70 2dh7A12 GLY 139 HA2 0.01 0.24 0.19 -0.51 4.01 3.94 2dh7A12 GLY 139 HA3 0.08 0.20 0.89 -0.51 4.01 4.67 2dh7A12 TYR 140 H -0.22 0.05 0.16 -0.55 8.29 7.74 2dh7A12 TYR 140 HA -0.21 0.19 0.76 -0.75 4.56 4.55 2dh7A12 TYR 140 HB2 -0.15 0.14 0.14 -0.04 3.06 3.14 2dh7A12 TYR 140 HB3 0.03 0.00 -0.15 -0.04 2.98 2.83 2dh7A12 TYR 140 HD2 0.10 0.04 -0.29 -0.04 7.15 6.96 2dh7A12 TYR 140 HE2 0.26 0.01 -0.10 -0.04 6.85 6.98 2dh7A12 GLY 141 H -0.30 0.70 0.39 -0.55 8.43 8.68 2dh7A12 GLY 141 HA2 0.01 -0.02 1.02 -0.51 4.01 4.52 2dh7A12 GLY 141 HA3 -0.12 0.06 0.46 -0.51 4.01 3.90 2dh7A12 PHE 142 H 0.14 0.53 0.40 -0.55 8.34 8.86 2dh7A12 PHE 142 HA -0.02 0.29 1.08 -0.75 4.62 5.22 2dh7A12 PHE 142 HB2 -0.01 -0.08 0.07 -0.04 3.15 3.09 2dh7A12 PHE 142 HB3 0.02 0.02 -0.00 -0.04 3.06 3.06 2dh7A12 PHE 142 HD2 0.08 -0.06 -0.16 -0.04 7.28 7.10 2dh7A12 PHE 142 HE2 0.28 -0.00 -0.12 -0.04 7.38 7.51 2dh7A12 PHE 142 HZ 0.20 0.01 -0.09 -0.04 7.32 7.40 2dh7A12 VAL 143 H 0.05 0.65 0.35 -0.55 8.24 8.74 2dh7A12 VAL 143 HA -0.12 0.26 1.06 -0.75 4.13 4.57 2dh7A12 VAL 143 HB -0.27 0.01 0.03 -0.04 2.12 1.85 2dh7A12 VAL 143 HG13 -0.55 -0.01 -0.18 -0.04 0.97 0.19 2dh7A12 VAL 143 HG23 -0.50 0.02 -0.15 -0.04 0.95 0.27 2dh7A12 SER 144 H -0.12 0.65 0.39 -0.55 8.46 8.84 2dh7A12 SER 144 HA 0.16 0.36 1.11 -0.75 4.49 5.37 2dh7A12 SER 144 HB2 0.23 0.01 0.01 -0.04 3.95 4.16 2dh7A12 SER 144 HB3 0.02 -0.27 0.14 -0.04 3.93 3.79 2dh7A12 PHE 145 H 0.27 0.56 0.29 -0.55 8.34 8.90 2dh7A12 PHE 145 HA 0.08 0.23 0.99 -0.75 4.62 5.17 2dh7A12 PHE 145 HB2 0.14 0.01 0.06 -0.04 3.15 3.33 2dh7A12 PHE 145 HB3 0.12 -0.08 -0.01 -0.04 3.06 3.06 2dh7A12 PHE 145 HD2 0.10 -0.03 -0.24 -0.04 7.28 7.07 2dh7A12 PHE 145 HE2 0.16 0.06 -0.19 -0.04 7.38 7.36 2dh7A12 PHE 145 HZ 0.47 -0.00 -0.10 -0.04 7.32 7.64 2dh7A12 TYR 146 H 0.30 0.40 0.21 -0.55 8.29 8.64 2dh7A12 TYR 146 HA -0.68 0.01 0.39 -0.75 4.56 3.52 2dh7A12 TYR 146 HB2 0.02 -0.01 0.19 -0.04 3.06 3.23 2dh7A12 TYR 146 HB3 0.02 0.03 0.00 -0.04 2.98 2.99 2dh7A12 TYR 146 HD2 -0.00 0.13 0.00 -0.04 7.15 7.24 2dh7A12 TYR 146 HE2 0.04 0.04 -0.14 -0.04 6.85 6.75 2dh7A12 ASN 147 H 0.30 0.07 -0.17 -0.55 8.53 8.18 2dh7A12 ASN 147 HA 0.42 0.30 0.90 -0.75 4.76 5.63 2dh7A12 ASN 147 HB2 0.18 0.07 -0.08 -0.04 2.88 3.00 2dh7A12 ASN 147 HB3 0.11 -0.13 -0.04 -0.04 2.79 2.68 2dh7A12 ASN 147 HD21 0.17 0.07 0.00 -0.04 7.03 7.24 2dh7A12 ASN 147 HD22 0.13 0.04 0.06 -0.04 7.74 7.93 2dh7A12 LYS 148 H -0.14 0.21 0.14 -0.55 8.42 8.08 2dh7A12 LYS 148 HA -0.82 0.14 0.44 -0.75 4.32 3.32 2dh7A12 LYS 148 HB2 -1.64 0.11 0.13 -0.04 1.87 0.43 2dh7A12 LYS 148 HB3 -0.36 -0.06 0.21 -0.04 1.79 1.54 2dh7A12 LYS 148 HG2 -0.15 -0.01 -0.17 -0.04 1.46 1.10 2dh7A12 LYS 148 HG3 -0.13 -0.02 -0.05 -0.04 1.46 1.23 2dh7A12 LYS 148 HD2 -0.25 0.02 0.03 -0.04 1.69 1.45 2dh7A12 LYS 148 HD3 -0.22 0.03 -0.01 -0.04 1.68 1.43 2dh7A12 LYS 148 HE2 -0.90 -0.02 -0.01 -0.04 2.99 2.03 2dh7A12 LYS 148 HE3 -0.40 0.03 0.02 -0.04 2.99 2.60 2dh7A12 LEU 149 H -0.10 0.14 0.03 -0.55 8.37 7.89 2dh7A12 LEU 149 HA -0.04 0.07 0.33 -0.75 4.35 3.96 2dh7A12 LEU 149 HB2 -0.02 0.03 0.12 -0.04 1.64 1.74 2dh7A12 LEU 149 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.58 2dh7A12 LEU 149 HG -0.01 0.08 -0.22 -0.04 1.64 1.45 2dh7A12 LEU 149 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2dh7A12 LEU 149 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2dh7A12 ASP 150 H -0.02 0.00 -0.39 -0.55 8.40 7.44 2dh7A12 ASP 150 HA -0.08 0.22 0.30 -0.75 4.63 4.32 2dh7A12 ASP 150 HB2 0.11 -0.02 0.01 -0.04 2.71 2.77 2dh7A12 ASP 150 HB3 0.14 0.04 -0.15 -0.04 2.70 2.69 2dh7A12 ALA 151 H -0.24 0.35 -0.28 -0.55 8.40 7.69 2dh7A12 ALA 151 HA -1.55 0.04 0.42 -0.75 4.34 2.49 2dh7A12 ALA 151 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2dh7A12 GLU 152 H -0.11 0.62 -0.00 -0.55 8.60 8.56 2dh7A12 GLU 152 HA -0.20 -0.02 0.31 -0.75 4.29 3.63 2dh7A12 GLU 152 HB2 0.16 -0.05 -0.03 -0.04 2.09 2.13 2dh7A12 GLU 152 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 2dh7A12 GLU 152 HG2 0.37 -0.02 0.00 -0.04 2.34 2.65 2dh7A12 GLU 152 HG3 0.19 -0.02 -0.04 -0.04 2.34 2.43 2dh7A12 ASN 153 H -0.18 0.76 -0.17 -0.55 8.53 8.39 2dh7A12 ASN 153 HA -0.03 -0.03 0.32 -0.75 4.76 4.27 2dh7A12 ASN 153 HB2 -0.11 0.18 0.09 -0.04 2.88 3.00 2dh7A12 ASN 153 HB3 0.15 -0.03 0.02 -0.04 2.79 2.90 2dh7A12 ASN 153 HD21 0.08 0.14 0.05 -0.04 7.03 7.26 2dh7A12 ASN 153 HD22 0.02 -0.13 -0.08 -0.04 7.74 7.51 2dh7A12 ALA 154 H -0.67 0.37 -0.36 -0.55 8.40 7.19 2dh7A12 ALA 154 HA -1.93 -0.02 0.44 -0.75 4.34 2.08 2dh7A12 ALA 154 HB3 -0.84 0.05 0.07 -0.04 1.41 0.65 2dh7A12 ILE 155 H -0.45 0.48 0.01 -0.55 8.25 7.75 2dh7A12 ILE 155 HA -0.26 -0.07 0.23 -0.75 4.18 3.33 2dh7A12 ILE 155 HB -0.42 0.10 0.08 -0.04 1.89 1.61 2dh7A12 ILE 155 HG12 -0.55 -0.08 -0.14 -0.04 1.49 0.67 2dh7A12 ILE 155 HG13 -0.54 0.06 -0.01 -0.04 1.21 0.67 2dh7A12 ILE 155 HG23 -0.28 -0.00 -0.25 -0.04 0.93 0.36 2dh7A12 ILE 155 HD13 -1.97 -0.03 -0.16 -0.04 0.88 -1.32 2dh7A12 VAL 156 H -0.23 0.50 -0.50 -0.55 8.24 7.45 2dh7A12 VAL 156 HA -0.13 0.00 0.45 -0.75 4.13 3.69 2dh7A12 VAL 156 HB -0.20 0.09 0.13 -0.04 2.12 2.11 2dh7A12 VAL 156 HG13 -0.24 -0.02 -0.07 -0.04 0.97 0.59 2dh7A12 VAL 156 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 2dh7A12 HIS 157 H -0.13 0.46 0.12 -0.55 8.41 8.31 2dh7A12 HIS 157 HA -0.02 0.02 0.45 -0.75 4.63 4.32 2dh7A12 HIS 157 HB2 0.02 0.04 0.24 -0.04 3.26 3.52 2dh7A12 HIS 157 HB3 0.13 -0.05 -0.01 -0.04 3.20 3.23 2dh7A12 HIS 157 HD2 0.04 0.16 0.10 -0.04 6.97 7.23 2dh7A12 HIS 157 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 2dh7A12 MET 158 H -0.19 0.27 0.11 -0.55 8.47 8.11 2dh7A12 MET 158 HA -0.08 -0.05 0.21 -0.75 4.52 3.85 2dh7A12 MET 158 HB2 -0.27 0.06 -0.37 -0.04 2.15 1.54 2dh7A12 MET 158 HB3 -0.14 -0.06 -0.27 -0.04 2.03 1.52 2dh7A12 MET 158 HG2 -0.44 0.01 0.02 -0.04 2.63 2.17 2dh7A12 MET 158 HG3 -1.02 -0.07 -0.11 -0.04 2.56 1.31 2dh7A12 MET 158 HE3 -0.04 0.02 -0.11 -0.04 2.10 1.93 2dh7A12 GLY 159 H -0.13 0.34 -0.61 -0.55 8.43 7.47 2dh7A12 GLY 159 HA2 -0.09 -0.28 0.32 -0.51 4.01 3.45 2dh7A12 GLY 159 HA3 -0.09 0.17 0.38 -0.51 4.01 3.96 2dh7A12 GLY 160 H -0.12 0.24 0.28 -0.55 8.43 8.29 2dh7A12 GLY 160 HA2 -0.21 0.00 0.61 -0.51 4.01 3.91 2dh7A12 GLY 160 HA3 -0.13 0.01 0.70 -0.51 4.01 4.09 2dh7A12 GLN 161 H -0.08 0.47 -0.86 -0.55 8.47 7.45 2dh7A12 GLN 161 HA 0.04 -0.06 0.28 -0.75 4.36 3.86 2dh7A12 GLN 161 HB2 0.04 0.29 -0.14 -0.04 2.15 2.30 2dh7A12 GLN 161 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.93 2dh7A12 GLN 161 HG2 0.04 -0.04 -0.19 -0.04 2.40 2.17 2dh7A12 GLN 161 HG3 0.06 -0.05 -0.44 -0.04 2.39 1.92 2dh7A12 GLN 161 HE21 0.05 -0.01 -0.10 -0.04 6.97 6.88 2dh7A12 GLN 161 HE22 0.08 -0.03 -0.03 -0.04 7.69 7.66 2dh7A12 TRP 162 H 0.27 0.10 0.07 -0.55 7.97 7.87 2dh7A12 TRP 162 HA 0.00 0.20 0.75 -0.75 4.62 4.82 2dh7A12 TRP 162 HB2 -0.00 -0.05 0.17 -0.04 3.23 3.30 2dh7A12 TRP 162 HB3 -0.00 0.03 -0.05 -0.04 3.23 3.17 2dh7A12 TRP 162 HD1 0.00 -0.04 -0.01 -0.04 7.22 7.13 2dh7A12 TRP 162 HE1 0.00 -0.03 -0.02 -0.04 10.20 10.11 2dh7A12 TRP 162 HE3 0.00 0.25 -0.20 -0.04 7.59 7.60 2dh7A12 TRP 162 HZ2 0.00 -0.03 0.01 -0.04 7.44 7.38 2dh7A12 TRP 162 HZ3 0.00 0.02 0.09 -0.04 7.13 7.20 2dh7A12 TRP 162 HH2 0.00 -0.06 0.02 -0.04 7.19 7.12 2dh7A12 LEU 163 H 0.03 0.30 -0.07 -0.55 8.37 8.08 2dh7A12 LEU 163 HA 0.07 0.14 0.57 -0.75 4.35 4.37 2dh7A12 LEU 163 HB2 0.03 0.06 -0.07 -0.04 1.64 1.62 2dh7A12 LEU 163 HB3 0.05 -0.12 0.09 -0.04 1.64 1.62 2dh7A12 LEU 163 HG 0.06 0.06 -0.06 -0.04 1.64 1.66 2dh7A12 LEU 163 HD13 0.18 -0.02 -0.16 -0.04 0.93 0.89 2dh7A12 LEU 163 HD23 0.07 -0.02 -0.35 -0.04 0.89 0.55 2dh7A12 GLY 164 H 0.06 0.18 0.02 -0.55 8.43 8.15 2dh7A12 GLY 164 HA2 0.08 0.19 0.90 -0.51 4.01 4.68 2dh7A12 GLY 164 HA3 0.06 -0.08 0.22 -0.51 4.01 3.70 2dh7A12 GLY 165 H 0.11 0.18 0.02 -0.55 8.43 8.19 2dh7A12 GLY 165 HA2 0.14 0.02 0.36 -0.51 4.01 4.01 2dh7A12 GLY 165 HA3 0.11 -0.07 0.40 -0.51 4.01 3.94 2dh7A12 ARG 166 H 0.10 0.03 0.41 -0.55 8.46 8.45 2dh7A12 ARG 166 HA 0.31 0.07 0.57 -0.75 4.34 4.53 2dh7A12 ARG 166 HB2 -0.00 -0.01 0.18 -0.04 1.90 2.03 2dh7A12 ARG 166 HB3 -0.08 -0.01 0.21 -0.04 1.80 1.88 2dh7A12 ARG 166 HG2 0.08 0.01 0.07 -0.04 1.67 1.79 2dh7A12 ARG 166 HG3 0.11 -0.09 0.04 -0.04 1.67 1.70 2dh7A12 ARG 166 HD2 0.04 -0.08 0.09 -0.04 3.22 3.23 2dh7A12 ARG 166 HD3 0.01 0.07 0.03 -0.04 3.22 3.29 2dh7A12 GLN 167 H -0.55 -0.01 0.18 -0.55 8.47 7.54 2dh7A12 GLN 167 HA -0.81 0.17 0.62 -0.75 4.36 3.58 2dh7A12 GLN 167 HB2 -0.60 -0.14 0.16 -0.04 2.15 1.52 2dh7A12 GLN 167 HB3 -0.62 0.14 0.30 -0.04 2.02 1.80 2dh7A12 GLN 167 HG2 -2.93 0.14 0.02 -0.04 2.40 -0.41 2dh7A12 GLN 167 HG3 -3.01 -0.16 0.06 -0.04 2.39 -0.76 2dh7A12 GLN 167 HE21 -0.47 0.08 -0.01 -0.04 6.97 6.53 2dh7A12 GLN 167 HE22 0.03 -0.09 0.02 -0.04 7.69 7.61 2dh7A12 ILE 168 H -0.33 0.44 0.19 -0.55 8.25 8.01 2dh7A12 ILE 168 HA -0.13 0.46 0.84 -0.75 4.18 4.59 2dh7A12 ILE 168 HB -0.05 -0.05 0.04 -0.04 1.89 1.79 2dh7A12 ILE 168 HG12 -0.11 0.26 -0.08 -0.04 1.49 1.52 2dh7A12 ILE 168 HG13 -0.10 0.01 -0.30 -0.04 1.21 0.78 2dh7A12 ILE 168 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.65 2dh7A12 ILE 168 HD13 0.01 -0.06 -0.17 -0.04 0.88 0.62 2dh7A12 ARG 169 H -0.11 0.64 0.25 -0.55 8.46 8.68 2dh7A12 ARG 169 HA -0.09 0.10 0.95 -0.75 4.34 4.54 2dh7A12 ARG 169 HB2 -0.07 0.05 -0.25 -0.04 1.90 1.59 2dh7A12 ARG 169 HB3 -0.07 -0.19 -0.11 -0.04 1.80 1.38 2dh7A12 ARG 169 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.66 2dh7A12 ARG 169 HG3 -0.04 0.07 0.10 -0.04 1.67 1.75 2dh7A12 ARG 169 HD2 0.04 -0.09 -0.10 -0.04 3.22 3.03 2dh7A12 ARG 169 HD3 0.04 0.03 -0.05 -0.04 3.22 3.19 2dh7A12 THR 170 H -0.07 0.26 0.22 -0.55 8.28 8.15 2dh7A12 THR 170 HA -0.13 0.32 1.03 -0.75 4.39 4.85 2dh7A12 THR 170 HB -0.18 -0.04 0.01 -0.04 4.32 4.07 2dh7A12 THR 170 HG23 -0.02 0.01 -0.34 -0.04 1.22 0.83 2dh7A12 ASN 171 H -0.04 0.69 0.34 -0.55 8.53 8.97 2dh7A12 ASN 171 HA -0.03 0.10 0.64 -0.75 4.76 4.71 2dh7A12 ASN 171 HB2 0.28 -0.03 -0.11 -0.04 2.88 2.98 2dh7A12 ASN 171 HB3 0.11 0.01 0.09 -0.04 2.79 2.97 2dh7A12 ASN 171 HD21 0.07 -0.02 0.03 -0.04 7.03 7.07 2dh7A12 ASN 171 HD22 0.07 -0.05 -0.07 -0.04 7.74 7.65 2dh7A12 TRP 172 H 0.20 0.15 0.16 -0.55 7.97 7.93 2dh7A12 TRP 172 HA 0.11 0.08 0.63 -0.75 4.62 4.69 2dh7A12 TRP 172 HB2 0.04 -0.01 0.17 -0.04 3.23 3.39 2dh7A12 TRP 172 HB3 0.08 0.05 -0.03 -0.04 3.23 3.29 2dh7A12 TRP 172 HD1 0.01 0.02 0.04 -0.04 7.22 7.24 2dh7A12 TRP 172 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.12 2dh7A12 TRP 172 HE3 0.14 0.13 0.08 -0.04 7.59 7.89 2dh7A12 TRP 172 HZ2 -0.10 -0.03 -0.05 -0.04 7.44 7.22 2dh7A12 TRP 172 HZ3 0.11 -0.02 -0.05 -0.04 7.13 7.13 2dh7A12 TRP 172 HH2 -0.23 -0.08 -0.03 -0.04 7.19 6.81 2dh7A12 ALA 173 H 0.43 0.46 0.33 -0.55 8.40 9.08 2dh7A12 ALA 173 HA 0.19 0.16 0.94 -0.75 4.34 4.87 2dh7A12 ALA 173 HB3 0.29 -0.04 -0.08 -0.04 1.41 1.54 2dh7A12 THR 174 H 0.15 0.28 0.13 -0.55 8.28 8.29 2dh7A12 THR 174 HA 0.19 0.13 0.76 -0.75 4.39 4.71 2dh7A12 THR 174 HB 0.15 0.02 -0.19 -0.04 4.32 4.26 2dh7A12 THR 174 HG23 0.07 0.00 -0.12 -0.04 1.22 1.13 2dh7A12 ARG 175 H 0.09 0.16 0.10 -0.55 8.46 8.26 2dh7A12 ARG 175 HA 0.04 0.02 0.51 -0.75 4.34 4.15 2dh7A12 ARG 175 HB2 0.05 -0.02 0.10 -0.04 1.90 1.98 2dh7A12 ARG 175 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 2dh7A12 ARG 175 HG2 0.01 0.12 -0.20 -0.04 1.67 1.57 2dh7A12 ARG 175 HG3 0.01 -0.03 0.01 -0.04 1.67 1.63 2dh7A12 ARG 175 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2dh7A12 ARG 175 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2dh7A12 LYS 176 H 0.02 0.09 0.21 -0.55 8.42 8.18 2dh7A12 LYS 176 HA 0.01 0.08 0.43 -0.75 4.32 4.09 2dh7A12 LYS 176 HB2 0.00 0.10 -0.02 -0.04 1.87 1.91 2dh7A12 LYS 176 HB3 0.01 -0.01 0.11 -0.04 1.79 1.85 2dh7A12 LYS 176 HG2 0.01 -0.00 0.15 -0.04 1.46 1.57 2dh7A12 LYS 176 HG3 0.00 -0.05 0.14 -0.04 1.46 1.52 2dh7A12 LYS 176 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 2dh7A12 LYS 176 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2dh7A12 LYS 176 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2dh7A12 LYS 176 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 2dh7A12 PRO 177 HA 0.00 0.04 0.44 -0.51 4.44 4.41 2dh7A12 PRO 177 HB2 -0.00 0.14 0.00 -0.04 2.28 2.37 2dh7A12 PRO 177 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.07 2dh7A12 PRO 177 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2dh7A12 PRO 177 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 2dh7A12 PRO 177 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 2dh7A12 PRO 177 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 2dh7A12 PRO 178 HA -0.00 0.05 0.38 -0.51 4.44 4.36 2dh7A12 PRO 178 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 2dh7A12 PRO 178 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 2dh7A12 PRO 178 HG2 -0.00 0.09 0.01 -0.04 2.03 2.08 2dh7A12 PRO 178 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 2dh7A12 PRO 178 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 2dh7A12 PRO 178 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94 2dh7A12 ALA 179 H -0.00 0.01 0.11 -0.55 8.40 7.97 2dh7A12 ALA 179 HA -0.00 0.07 0.33 -0.75 4.34 3.99 2dh7A12 ALA 179 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 2dh7A12 PRO 180 HA -0.00 0.02 0.49 -0.51 4.44 4.43 2dh7A12 PRO 180 HB2 -0.00 0.13 0.07 -0.04 2.28 2.44 2dh7A12 PRO 180 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 2dh7A12 PRO 180 HG2 -0.00 0.03 0.15 -0.04 2.03 2.16 2dh7A12 PRO 180 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 2dh7A12 PRO 180 HD2 -0.00 0.02 0.20 -0.04 3.68 3.86 2dh7A12 PRO 180 HD3 -0.00 0.14 0.17 -0.04 3.65 3.92 2dh7A12 SER 181 H -0.00 0.08 0.19 -0.55 8.46 8.18 2dh7A12 SER 181 HA -0.00 0.03 0.28 -0.75 4.49 4.05 2dh7A12 SER 181 HB2 -0.00 0.04 0.13 -0.04 3.95 4.08 2dh7A12 SER 181 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2dh7A12 GLY 182 H -0.00 0.06 0.05 -0.55 8.43 7.99 2dh7A12 GLY 182 HA2 -0.00 0.30 0.89 -0.51 4.01 4.68 2dh7A12 GLY 182 HA3 -0.00 -0.04 0.36 -0.51 4.01 3.82 2dh7A12 PRO 183 HA -0.00 0.01 0.41 -0.51 4.44 4.35 2dh7A12 PRO 183 HB2 -0.00 -0.23 -0.09 -0.04 2.28 1.91 2dh7A12 PRO 183 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 2dh7A12 PRO 183 HG2 -0.00 0.14 -0.03 -0.04 2.03 2.10 2dh7A12 PRO 183 HG3 -0.00 0.05 -0.04 -0.04 2.03 2.00 2dh7A12 PRO 183 HD2 -0.00 0.30 0.09 -0.04 3.68 4.02 2dh7A12 PRO 183 HD3 -0.00 -0.01 -0.57 -0.04 3.65 3.03 2dh7A12 SER 184 H -0.00 0.05 0.16 -0.55 8.46 8.12 2dh7A12 SER 184 HA -0.00 0.24 0.61 -0.75 4.49 4.58 2dh7A12 SER 184 HB2 -0.00 -0.09 0.19 -0.04 3.95 4.01 2dh7A12 SER 184 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2dh7A12 SER 185 H -0.00 0.02 0.09 -0.55 8.46 8.03 2dh7A12 SER 185 HA -0.00 0.11 0.39 -0.75 4.49 4.24 2dh7A12 SER 185 HB2 -0.00 0.06 -0.00 -0.04 3.95 3.96 2dh7A12 SER 185 HB3 -0.00 0.01 0.11 -0.04 3.93 4.00 2dh7A12 GLY 186 H -0.00 -0.04 -0.33 -0.55 8.43 7.51 2dh7A12 GLY 186 HA2 -0.00 0.22 0.49 -0.51 4.01 4.21 2dh7A12 GLY 186 HA3 -0.00 0.00 0.07 -0.51 4.01 3.57