============================================================================= 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 -2.488 17.041 3.171 -99.200 -91.000 PHE 16 1.000 -1.579 18.321 -5.477 -99.200 -91.000 HIS 17 0.900 -5.870 12.542 -2.008 -99.200 -91.000 PHE 19 1.000 -3.063 2.891 -8.922 -99.200 -91.000 PHE 36 1.000 6.012 5.586 -2.856 -99.200 -91.000 PHE 39 1.000 9.972 9.221 -4.282 -99.200 -91.000 TYR 59 0.840 -5.977 -1.833 -4.705 -99.200 -91.000 PHE 61 1.000 -5.729 3.836 -2.571 -99.200 -91.000 PHE 64 1.000 4.650 12.013 -1.664 -99.200 -91.000 TYR 65 0.840 2.030 17.193 5.235 -99.200 -91.000 HIS 76 0.900 13.492 9.773 -9.227 -99.200 -91.000 TRP 81 1.040 13.479 -3.345 -10.519 -99.200 -91.000 TRP6 81 1.020 12.623 -5.543 -10.566 -99.200 -91.000 TRP 91 1.040 -0.516 12.382 -11.367 -99.200 -91.000 TRP6 91 1.020 -0.001 13.594 -9.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dh7A20 GLY 82 HA2 0.01 -0.09 0.22 -0.51 4.01 3.64 2dh7A20 GLY 82 HA3 0.01 -0.03 0.13 -0.51 4.01 3.60 2dh7A20 SER 83 H 0.01 0.18 0.10 -0.55 8.46 8.20 2dh7A20 SER 83 HA 0.00 0.13 0.69 -0.75 4.49 4.56 2dh7A20 SER 83 HB2 -0.00 0.13 -0.21 -0.04 3.95 3.82 2dh7A20 SER 83 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.82 2dh7A20 SER 84 H 0.01 0.22 0.06 -0.55 8.46 8.19 2dh7A20 SER 84 HA 0.03 0.12 0.91 -0.75 4.49 4.79 2dh7A20 SER 84 HB2 0.02 -0.03 -0.00 -0.04 3.95 3.90 2dh7A20 SER 84 HB3 0.01 0.03 0.19 -0.04 3.93 4.12 2dh7A20 GLY 85 H 0.03 0.16 -0.01 -0.55 8.43 8.06 2dh7A20 GLY 85 HA2 0.01 0.13 0.45 -0.51 4.01 4.09 2dh7A20 GLY 85 HA3 0.02 -0.07 0.37 -0.51 4.01 3.83 2dh7A20 SER 86 H 0.05 0.09 0.10 -0.55 8.46 8.16 2dh7A20 SER 86 HA 0.07 0.04 0.30 -0.75 4.49 4.14 2dh7A20 SER 86 HB2 0.05 0.03 -0.38 -0.04 3.95 3.61 2dh7A20 SER 86 HB3 0.04 0.02 0.20 -0.04 3.93 4.16 2dh7A20 SER 87 H 0.03 0.04 -0.15 -0.55 8.46 7.83 2dh7A20 SER 87 HA 0.02 0.19 0.95 -0.75 4.49 4.89 2dh7A20 SER 87 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2dh7A20 SER 87 HB3 0.01 0.15 -0.13 -0.04 3.93 3.93 2dh7A20 GLY 88 H 0.01 0.12 0.13 -0.55 8.43 8.15 2dh7A20 GLY 88 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2dh7A20 GLY 88 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 2dh7A20 GLN 89 H 0.01 0.10 0.17 -0.55 8.47 8.20 2dh7A20 GLN 89 HA 0.02 0.25 0.74 -0.75 4.36 4.62 2dh7A20 GLN 89 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2dh7A20 GLN 89 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2dh7A20 GLN 89 HG2 0.01 0.02 -0.14 -0.04 2.40 2.24 2dh7A20 GLN 89 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 2dh7A20 GLN 89 HE21 0.00 0.01 0.06 -0.04 6.97 7.00 2dh7A20 GLN 89 HE22 0.00 0.03 0.06 -0.04 7.69 7.75 2dh7A20 LYS 90 H 0.01 0.04 -0.04 -0.55 8.42 7.88 2dh7A20 LYS 90 HA 0.01 0.10 0.65 -0.75 4.32 4.33 2dh7A20 LYS 90 HB2 0.00 -0.03 0.12 -0.04 1.87 1.91 2dh7A20 LYS 90 HB3 -0.00 0.04 0.17 -0.04 1.79 1.96 2dh7A20 LYS 90 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.33 2dh7A20 LYS 90 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 2dh7A20 LYS 90 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2dh7A20 LYS 90 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2dh7A20 LYS 90 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dh7A20 LYS 90 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dh7A20 LYS 91 H 0.02 0.23 0.12 -0.55 8.42 8.24 2dh7A20 LYS 91 HA 0.05 0.15 0.47 -0.75 4.32 4.23 2dh7A20 LYS 91 HB2 0.04 0.01 0.17 -0.04 1.87 2.06 2dh7A20 LYS 91 HB3 0.07 -0.01 0.20 -0.04 1.79 2.01 2dh7A20 LYS 91 HG2 0.12 -0.01 -0.05 -0.04 1.46 1.48 2dh7A20 LYS 91 HG3 0.07 0.08 -0.05 -0.04 1.46 1.51 2dh7A20 LYS 91 HD2 0.15 -0.00 0.06 -0.04 1.69 1.85 2dh7A20 LYS 91 HD3 0.15 -0.02 -0.00 -0.04 1.68 1.76 2dh7A20 LYS 91 HE2 0.06 0.01 0.02 -0.04 2.99 3.04 2dh7A20 LYS 91 HE3 0.05 0.00 0.07 -0.04 2.99 3.07 2dh7A20 ASP 92 H -0.01 0.38 -0.78 -0.55 8.40 7.44 2dh7A20 ASP 92 HA -0.04 -0.01 0.37 -0.75 4.63 4.21 2dh7A20 ASP 92 HB2 -0.05 0.06 -0.05 -0.04 2.71 2.64 2dh7A20 ASP 92 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.58 2dh7A20 THR 93 H -0.06 0.09 0.14 -0.55 8.28 7.89 2dh7A20 THR 93 HA -0.36 -0.01 0.39 -0.75 4.39 3.65 2dh7A20 THR 93 HB 0.05 -0.03 -0.07 -0.04 4.32 4.23 2dh7A20 THR 93 HG23 0.07 0.01 -0.05 -0.04 1.22 1.21 2dh7A20 SER 94 H -0.58 -0.04 0.19 -0.55 8.46 7.49 2dh7A20 SER 94 HA -0.11 0.24 0.91 -0.75 4.49 4.78 2dh7A20 SER 94 HB2 -0.16 -0.09 0.10 -0.04 3.95 3.75 2dh7A20 SER 94 HB3 -0.09 0.03 0.00 -0.04 3.93 3.83 2dh7A20 ASN 95 H -0.37 0.02 0.13 -0.55 8.53 7.76 2dh7A20 ASN 95 HA -0.14 0.28 0.86 -0.75 4.76 5.01 2dh7A20 ASN 95 HB2 -0.06 0.00 -0.05 -0.04 2.88 2.73 2dh7A20 ASN 95 HB3 0.01 -0.01 0.16 -0.04 2.79 2.90 2dh7A20 ASN 95 HD21 -0.06 -0.00 0.07 -0.04 7.03 7.00 2dh7A20 ASN 95 HD22 -0.02 -0.02 0.24 -0.04 7.74 7.91 2dh7A20 HIS 96 H -0.14 0.05 -0.15 -0.55 8.41 7.62 2dh7A20 HIS 96 HA -0.03 0.29 0.88 -0.75 4.63 5.02 2dh7A20 HIS 96 HB2 0.04 -0.08 -0.07 -0.04 3.26 3.11 2dh7A20 HIS 96 HB3 0.02 0.17 -0.06 -0.04 3.20 3.30 2dh7A20 HIS 96 HD2 -0.03 0.22 -0.39 -0.04 6.97 6.72 2dh7A20 HIS 96 HE1 -0.31 0.10 -0.10 -0.04 7.75 7.38 2dh7A20 PHE 97 H 0.38 0.42 0.15 -0.55 8.34 8.74 2dh7A20 PHE 97 HA -0.08 0.12 0.67 -0.75 4.62 4.58 2dh7A20 PHE 97 HB2 0.26 0.04 0.09 -0.04 3.15 3.51 2dh7A20 PHE 97 HB3 0.45 0.06 -0.01 -0.04 3.06 3.51 2dh7A20 PHE 97 HD2 0.09 0.05 -0.11 -0.04 7.28 7.27 2dh7A20 PHE 97 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 2dh7A20 PHE 97 HZ -0.02 0.03 0.01 -0.04 7.32 7.29 2dh7A20 HIS 98 H -0.13 0.19 0.20 -0.55 8.41 8.12 2dh7A20 HIS 98 HA 0.21 0.09 0.72 -0.75 4.63 4.89 2dh7A20 HIS 98 HB2 0.20 -0.06 0.06 -0.04 3.26 3.43 2dh7A20 HIS 98 HB3 0.15 0.00 -0.02 -0.04 3.20 3.29 2dh7A20 HIS 98 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.95 2dh7A20 HIS 98 HE1 -0.03 -0.11 -0.16 -0.04 7.75 7.40 2dh7A20 VAL 99 H 0.26 0.31 0.12 -0.55 8.24 8.39 2dh7A20 VAL 99 HA 0.06 0.14 1.12 -0.75 4.13 4.69 2dh7A20 VAL 99 HB 0.15 0.26 0.27 -0.04 2.12 2.76 2dh7A20 VAL 99 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.77 2dh7A20 VAL 99 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 2dh7A20 PHE 100 H 0.20 0.61 0.39 -0.55 8.34 8.99 2dh7A20 PHE 100 HA 0.03 0.17 0.85 -0.75 4.62 4.92 2dh7A20 PHE 100 HB2 0.15 -0.02 -0.01 -0.04 3.15 3.23 2dh7A20 PHE 100 HB3 0.06 0.01 -0.15 -0.04 3.06 2.93 2dh7A20 PHE 100 HD2 -0.02 -0.05 -0.20 -0.04 7.28 6.98 2dh7A20 PHE 100 HE2 -0.08 -0.01 -0.20 -0.04 7.38 7.04 2dh7A20 PHE 100 HZ -0.05 -0.02 -0.15 -0.04 7.32 7.06 2dh7A20 VAL 101 H -0.66 0.51 0.30 -0.55 8.24 7.84 2dh7A20 VAL 101 HA -0.40 0.35 1.08 -0.75 4.13 4.40 2dh7A20 VAL 101 HB -0.35 -0.18 0.01 -0.04 2.12 1.57 2dh7A20 VAL 101 HG13 -0.11 0.06 -0.07 -0.04 0.97 0.81 2dh7A20 VAL 101 HG23 -0.17 0.02 -0.23 -0.04 0.95 0.53 2dh7A20 GLY 102 H -0.33 0.62 0.08 -0.55 8.43 8.25 2dh7A20 GLY 102 HA2 -0.23 0.26 1.07 -0.51 4.01 4.59 2dh7A20 GLY 102 HA3 -0.14 0.03 0.29 -0.51 4.01 3.68 2dh7A20 ASP 103 H -0.02 0.31 0.20 -0.55 8.40 8.34 2dh7A20 ASP 103 HA -0.04 0.04 0.30 -0.75 4.63 4.19 2dh7A20 ASP 103 HB2 -0.09 -0.04 -0.25 -0.04 2.71 2.29 2dh7A20 ASP 103 HB3 -0.09 0.13 0.11 -0.04 2.70 2.80 2dh7A20 LEU 104 H -0.07 0.07 -0.50 -0.55 8.37 7.33 2dh7A20 LEU 104 HA -0.06 0.13 0.50 -0.75 4.35 4.17 2dh7A20 LEU 104 HB2 -0.10 -0.16 -0.14 -0.04 1.64 1.21 2dh7A20 LEU 104 HB3 -0.08 0.04 -0.11 -0.04 1.64 1.46 2dh7A20 LEU 104 HG -0.15 0.03 -0.44 -0.04 1.64 1.03 2dh7A20 LEU 104 HD13 -0.20 -0.04 -0.29 -0.04 0.93 0.36 2dh7A20 LEU 104 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.68 2dh7A20 SER 105 H -0.04 0.39 0.21 -0.55 8.46 8.47 2dh7A20 SER 105 HA -0.01 0.06 0.31 -0.75 4.49 4.09 2dh7A20 SER 105 HB2 0.01 -0.07 0.32 -0.04 3.95 4.17 2dh7A20 SER 105 HB3 0.01 0.09 0.23 -0.04 3.93 4.21 2dh7A20 PRO 106 HA -0.01 0.11 0.51 -0.51 4.44 4.54 2dh7A20 PRO 106 HB2 0.00 0.03 0.05 -0.04 2.28 2.33 2dh7A20 PRO 106 HB3 -0.00 0.05 0.15 -0.04 2.02 2.18 2dh7A20 PRO 106 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2dh7A20 PRO 106 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 2dh7A20 PRO 106 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 2dh7A20 PRO 106 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 2dh7A20 GLU 107 H 0.01 0.06 -0.39 -0.55 8.60 7.74 2dh7A20 GLU 107 HA 0.01 0.18 0.61 -0.75 4.29 4.33 2dh7A20 GLU 107 HB2 0.02 -0.00 -0.00 -0.04 2.09 2.06 2dh7A20 GLU 107 HB3 0.03 -0.03 -0.13 -0.04 1.99 1.82 2dh7A20 GLU 107 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.30 2dh7A20 GLU 107 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2dh7A20 ILE 108 H -0.00 0.28 -0.54 -0.55 8.25 7.44 2dh7A20 ILE 108 HA 0.01 0.03 0.45 -0.75 4.18 3.91 2dh7A20 ILE 108 HB -0.03 0.11 -0.14 -0.04 1.89 1.80 2dh7A20 ILE 108 HG12 0.00 -0.05 -0.12 -0.04 1.49 1.28 2dh7A20 ILE 108 HG13 -0.01 -0.07 -0.08 -0.04 1.21 1.00 2dh7A20 ILE 108 HG23 0.00 -0.04 -0.06 -0.04 0.93 0.79 2dh7A20 ILE 108 HD13 0.03 0.05 -0.03 -0.04 0.88 0.89 2dh7A20 THR 109 H 0.00 0.11 0.17 -0.55 8.28 8.02 2dh7A20 THR 109 HA -0.02 0.28 0.75 -0.75 4.39 4.64 2dh7A20 THR 109 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 2dh7A20 THR 109 HG23 -0.00 0.07 -0.30 -0.04 1.22 0.95 2dh7A20 THR 110 H -0.03 0.28 0.16 -0.55 8.28 8.14 2dh7A20 THR 110 HA -0.05 0.06 0.31 -0.75 4.39 3.96 2dh7A20 THR 110 HB -0.02 0.02 0.15 -0.04 4.32 4.42 2dh7A20 THR 110 HG23 -0.03 0.06 0.02 -0.04 1.22 1.23 2dh7A20 GLU 111 H -0.01 0.06 -0.26 -0.55 8.60 7.84 2dh7A20 GLU 111 HA -0.00 0.16 0.49 -0.75 4.29 4.19 2dh7A20 GLU 111 HB2 -0.00 0.02 0.06 -0.04 2.09 2.13 2dh7A20 GLU 111 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2dh7A20 GLU 111 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2dh7A20 GLU 111 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 2dh7A20 ASP 112 H 0.01 0.03 -0.24 -0.55 8.40 7.64 2dh7A20 ASP 112 HA 0.04 0.11 0.33 -0.75 4.63 4.35 2dh7A20 ASP 112 HB2 0.02 -0.08 0.23 -0.04 2.71 2.85 2dh7A20 ASP 112 HB3 0.05 0.08 -0.05 -0.04 2.70 2.74 2dh7A20 ILE 113 H 0.02 0.42 -0.13 -0.55 8.25 8.02 2dh7A20 ILE 113 HA 0.27 0.06 0.27 -0.75 4.18 4.03 2dh7A20 ILE 113 HB -0.10 0.09 -0.06 -0.04 1.89 1.78 2dh7A20 ILE 113 HG12 0.04 0.01 -0.08 -0.04 1.49 1.42 2dh7A20 ILE 113 HG13 -0.02 0.09 -0.05 -0.04 1.21 1.19 2dh7A20 ILE 113 HG23 -0.56 0.01 -0.17 -0.04 0.93 0.17 2dh7A20 ILE 113 HD13 -0.15 0.00 -0.19 -0.04 0.88 0.50 2dh7A20 LYS 114 H 0.01 0.26 -0.51 -0.55 8.42 7.62 2dh7A20 LYS 114 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2dh7A20 LYS 114 HB2 0.01 0.13 0.21 -0.04 1.87 2.18 2dh7A20 LYS 114 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2dh7A20 LYS 114 HG2 -0.04 -0.09 0.04 -0.04 1.46 1.33 2dh7A20 LYS 114 HG3 -0.03 0.31 0.14 -0.04 1.46 1.83 2dh7A20 LYS 114 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 2dh7A20 LYS 114 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 2dh7A20 LYS 114 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.81 2dh7A20 LYS 114 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2dh7A20 SER 115 H 0.05 0.54 -0.09 -0.55 8.46 8.41 2dh7A20 SER 115 HA 0.04 0.09 0.70 -0.75 4.49 4.56 2dh7A20 SER 115 HB2 0.02 -0.03 0.07 -0.04 3.95 3.98 2dh7A20 SER 115 HB3 0.03 0.04 0.05 -0.04 3.93 4.00 2dh7A20 ALA 116 H 0.15 0.29 -0.29 -0.55 8.40 8.01 2dh7A20 ALA 116 HA 0.02 0.14 0.70 -0.75 4.34 4.44 2dh7A20 ALA 116 HB3 0.19 -0.02 -0.07 -0.04 1.41 1.47 2dh7A20 PHE 117 H 0.37 0.38 -0.13 -0.55 8.34 8.42 2dh7A20 PHE 117 HA 0.47 0.15 0.79 -0.75 4.62 5.28 2dh7A20 PHE 117 HB2 0.14 0.19 0.09 -0.04 3.15 3.53 2dh7A20 PHE 117 HB3 0.53 -0.05 0.06 -0.04 3.06 3.56 2dh7A20 PHE 117 HD2 0.24 0.02 -0.05 -0.04 7.28 7.44 2dh7A20 PHE 117 HE2 0.00 -0.04 -0.14 -0.04 7.38 7.17 2dh7A20 PHE 117 HZ -0.03 0.02 -0.15 -0.04 7.32 7.12 2dh7A20 ALA 118 H 0.13 0.08 -0.34 -0.55 8.40 7.72 2dh7A20 ALA 118 HA 0.14 0.11 0.38 -0.75 4.34 4.21 2dh7A20 ALA 118 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 2dh7A20 PRO 119 HA -0.15 0.01 0.22 -0.51 4.44 4.01 2dh7A20 PRO 119 HB2 -0.84 0.05 -0.17 -0.04 2.28 1.28 2dh7A20 PRO 119 HB3 -0.31 -0.01 0.02 -0.04 2.02 1.68 2dh7A20 PRO 119 HG2 -0.35 0.14 -0.08 -0.04 2.03 1.71 2dh7A20 PRO 119 HG3 -0.18 0.01 -0.01 -0.04 2.03 1.80 2dh7A20 PRO 119 HD2 -0.21 0.02 -0.77 -0.04 3.68 2.68 2dh7A20 PRO 119 HD3 -0.09 0.17 -0.10 -0.04 3.65 3.59 2dh7A20 PHE 120 H -0.12 0.30 -1.04 -0.55 8.34 6.92 2dh7A20 PHE 120 HA -0.04 0.05 0.68 -0.75 4.62 4.55 2dh7A20 PHE 120 HB2 0.25 0.17 0.16 -0.04 3.15 3.69 2dh7A20 PHE 120 HB3 -0.19 0.04 0.13 -0.04 3.06 3.00 2dh7A20 PHE 120 HD2 0.04 0.06 0.01 -0.04 7.28 7.35 2dh7A20 PHE 120 HE2 -0.56 0.03 -0.05 -0.04 7.38 6.75 2dh7A20 PHE 120 HZ -0.25 -0.00 -0.03 -0.04 7.32 7.00 2dh7A20 GLY 121 H 0.51 0.42 0.17 -0.55 8.43 8.98 2dh7A20 GLY 121 HA2 0.19 0.03 0.39 -0.51 4.01 4.12 2dh7A20 GLY 121 HA3 0.38 -0.09 0.39 -0.51 4.01 4.18 2dh7A20 LYS 122 H 0.15 0.07 0.15 -0.55 8.42 8.24 2dh7A20 LYS 122 HA 0.07 0.06 0.42 -0.75 4.32 4.13 2dh7A20 LYS 122 HB2 -0.05 0.03 0.15 -0.04 1.87 1.96 2dh7A20 LYS 122 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.74 2dh7A20 LYS 122 HG2 0.13 -0.02 -0.27 -0.04 1.46 1.27 2dh7A20 LYS 122 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 2dh7A20 LYS 122 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 2dh7A20 LYS 122 HD3 -0.55 -0.04 -0.01 -0.04 1.68 1.04 2dh7A20 LYS 122 HE2 -0.23 -0.03 -0.05 -0.04 2.99 2.64 2dh7A20 LYS 122 HE3 0.01 0.06 -0.04 -0.04 2.99 2.97 2dh7A20 ILE 123 H 0.04 0.15 0.21 -0.55 8.25 8.10 2dh7A20 ILE 123 HA -0.25 0.24 0.91 -0.75 4.18 4.33 2dh7A20 ILE 123 HB -0.04 -0.02 0.17 -0.04 1.89 1.95 2dh7A20 ILE 123 HG12 -0.37 0.03 -0.07 -0.04 1.49 1.04 2dh7A20 ILE 123 HG13 -0.06 0.17 -0.04 -0.04 1.21 1.23 2dh7A20 ILE 123 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 2dh7A20 ILE 123 HD13 0.04 -0.04 0.04 -0.04 0.88 0.88 2dh7A20 SER 124 H -0.10 0.30 0.08 -0.55 8.46 8.19 2dh7A20 SER 124 HA 0.08 0.16 0.62 -0.75 4.49 4.59 2dh7A20 SER 124 HB2 -0.09 0.09 -0.02 -0.04 3.95 3.89 2dh7A20 SER 124 HB3 -0.71 -0.02 -0.06 -0.04 3.93 3.10 2dh7A20 ASP 125 H -0.07 0.16 0.02 -0.55 8.40 7.96 2dh7A20 ASP 125 HA -0.02 0.16 0.64 -0.75 4.63 4.65 2dh7A20 ASP 125 HB2 -0.01 0.08 -0.24 -0.04 2.71 2.50 2dh7A20 ASP 125 HB3 -0.01 -0.12 0.05 -0.04 2.70 2.58 2dh7A20 ALA 126 H -0.04 0.24 0.05 -0.55 8.40 8.10 2dh7A20 ALA 126 HA -0.08 0.41 0.99 -0.75 4.34 4.91 2dh7A20 ALA 126 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.25 2dh7A20 ARG 127 H -0.02 0.54 0.34 -0.55 8.46 8.77 2dh7A20 ARG 127 HA -0.04 0.14 0.87 -0.75 4.34 4.56 2dh7A20 ARG 127 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 2dh7A20 ARG 127 HB3 -0.00 0.03 -0.16 -0.04 1.80 1.62 2dh7A20 ARG 127 HG2 0.10 -0.08 -0.25 -0.04 1.67 1.39 2dh7A20 ARG 127 HG3 0.06 0.04 -0.10 -0.04 1.67 1.63 2dh7A20 ARG 127 HD2 0.09 0.04 0.08 -0.04 3.22 3.39 2dh7A20 ARG 127 HD3 0.19 0.01 -0.04 -0.04 3.22 3.34 2dh7A20 VAL 128 H -0.06 0.17 0.10 -0.55 8.24 7.91 2dh7A20 VAL 128 HA -0.17 0.15 0.99 -0.75 4.13 4.35 2dh7A20 VAL 128 HB -0.10 -0.01 -0.20 -0.04 2.12 1.77 2dh7A20 VAL 128 HG13 -0.06 -0.03 0.06 -0.04 0.97 0.89 2dh7A20 VAL 128 HG23 -0.13 0.07 -0.23 -0.04 0.95 0.62 2dh7A20 VAL 129 H -0.24 0.20 0.22 -0.55 8.24 7.86 2dh7A20 VAL 129 HA -0.10 -0.01 0.40 -0.75 4.13 3.67 2dh7A20 VAL 129 HB -0.93 0.10 0.19 -0.04 2.12 1.44 2dh7A20 VAL 129 HG13 -0.10 0.03 -0.08 -0.04 0.97 0.77 2dh7A20 VAL 129 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 2dh7A20 LYS 130 H -0.08 0.14 0.25 -0.55 8.42 8.19 2dh7A20 LYS 130 HA -0.09 -0.02 1.05 -0.75 4.32 4.50 2dh7A20 LYS 130 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.80 2dh7A20 LYS 130 HB3 -0.03 0.02 -0.19 -0.04 1.79 1.55 2dh7A20 LYS 130 HG2 -0.05 -0.13 -0.85 -0.04 1.46 0.39 2dh7A20 LYS 130 HG3 -0.07 0.06 -0.31 -0.04 1.46 1.10 2dh7A20 LYS 130 HD2 -0.03 0.09 -0.10 -0.04 1.69 1.61 2dh7A20 LYS 130 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.54 2dh7A20 LYS 130 HE2 -0.03 -0.07 0.03 -0.04 2.99 2.87 2dh7A20 LYS 130 HE3 -0.05 0.11 0.02 -0.04 2.99 3.03 2dh7A20 ASP 131 H -0.03 0.74 0.26 -0.55 8.40 8.82 2dh7A20 ASP 131 HA 0.01 0.10 0.44 -0.75 4.63 4.43 2dh7A20 ASP 131 HB2 -0.00 -0.09 0.24 -0.04 2.71 2.81 2dh7A20 ASP 131 HB3 0.01 -0.29 0.16 -0.04 2.70 2.53 2dh7A20 MET 132 H 0.02 0.17 0.19 -0.55 8.47 8.29 2dh7A20 MET 132 HA 0.00 0.25 0.72 -0.75 4.52 4.74 2dh7A20 MET 132 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 2dh7A20 MET 132 HB3 0.01 0.01 0.10 -0.04 2.03 2.11 2dh7A20 MET 132 HG2 0.01 0.04 0.11 -0.04 2.63 2.74 2dh7A20 MET 132 HG3 0.01 -0.00 0.06 -0.04 2.56 2.59 2dh7A20 MET 132 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 2dh7A20 ALA 133 H 0.01 -0.20 -0.39 -0.55 8.40 7.28 2dh7A20 ALA 133 HA 0.00 0.29 0.88 -0.75 4.34 4.76 2dh7A20 ALA 133 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 2dh7A20 THR 134 H 0.00 -0.04 0.11 -0.55 8.28 7.80 2dh7A20 THR 134 HA 0.00 0.23 0.61 -0.75 4.39 4.48 2dh7A20 THR 134 HB 0.00 0.08 0.04 -0.04 4.32 4.40 2dh7A20 THR 134 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 2dh7A20 GLY 135 H -0.00 -0.14 -0.12 -0.55 8.43 7.62 2dh7A20 GLY 135 HA2 -0.01 0.21 0.25 -0.51 4.01 3.95 2dh7A20 GLY 135 HA3 -0.01 0.16 0.48 -0.51 4.01 4.13 2dh7A20 LYS 136 H -0.01 -0.13 -0.07 -0.55 8.42 7.66 2dh7A20 LYS 136 HA -0.02 0.29 0.88 -0.75 4.32 4.72 2dh7A20 LYS 136 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.75 2dh7A20 LYS 136 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 2dh7A20 LYS 136 HG2 -0.00 -0.05 -0.43 -0.04 1.46 0.94 2dh7A20 LYS 136 HG3 -0.00 0.00 -0.06 -0.04 1.46 1.36 2dh7A20 LYS 136 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2dh7A20 LYS 136 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.66 2dh7A20 LYS 136 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2dh7A20 LYS 136 HE3 -0.00 0.16 -0.16 -0.04 2.99 2.95 2dh7A20 SER 137 H -0.03 0.21 0.16 -0.55 8.46 8.25 2dh7A20 SER 137 HA -0.08 0.07 0.43 -0.75 4.49 4.16 2dh7A20 SER 137 HB2 -0.07 -0.02 -0.01 -0.04 3.95 3.81 2dh7A20 SER 137 HB3 -0.05 0.08 0.11 -0.04 3.93 4.04 2dh7A20 LYS 138 H -0.13 0.52 0.49 -0.55 8.42 8.74 2dh7A20 LYS 138 HA 0.01 0.01 0.41 -0.75 4.32 3.99 2dh7A20 LYS 138 HB2 -0.34 0.26 0.06 -0.04 1.87 1.81 2dh7A20 LYS 138 HB3 0.11 -0.00 -0.08 -0.04 1.79 1.78 2dh7A20 LYS 138 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.35 2dh7A20 LYS 138 HG3 -0.06 -0.11 -0.60 -0.04 1.46 0.65 2dh7A20 LYS 138 HD2 0.04 0.02 -0.20 -0.04 1.69 1.52 2dh7A20 LYS 138 HD3 0.29 0.02 -0.09 -0.04 1.68 1.86 2dh7A20 LYS 138 HE2 0.07 -0.06 -0.02 -0.04 2.99 2.94 2dh7A20 LYS 138 HE3 0.05 0.04 -0.10 -0.04 2.99 2.93 2dh7A20 GLY 139 H -0.13 0.04 -0.05 -0.55 8.43 7.75 2dh7A20 GLY 139 HA2 -0.01 0.09 0.17 -0.51 4.01 3.75 2dh7A20 GLY 139 HA3 0.08 0.23 0.90 -0.51 4.01 4.71 2dh7A20 TYR 140 H -0.27 0.07 0.19 -0.55 8.29 7.74 2dh7A20 TYR 140 HA -0.31 0.20 0.68 -0.75 4.56 4.38 2dh7A20 TYR 140 HB2 -0.30 0.11 0.15 -0.04 3.06 2.98 2dh7A20 TYR 140 HB3 -0.06 0.08 -0.10 -0.04 2.98 2.85 2dh7A20 TYR 140 HD2 -0.20 0.02 -0.33 -0.04 7.15 6.60 2dh7A20 TYR 140 HE2 0.12 0.01 -0.11 -0.04 6.85 6.82 2dh7A20 GLY 141 H -0.47 0.73 0.40 -0.55 8.43 8.55 2dh7A20 GLY 141 HA2 -0.50 -0.01 0.94 -0.51 4.01 3.93 2dh7A20 GLY 141 HA3 -0.33 0.05 0.46 -0.51 4.01 3.68 2dh7A20 PHE 142 H -0.11 0.54 0.39 -0.55 8.34 8.61 2dh7A20 PHE 142 HA -0.04 0.31 1.03 -0.75 4.62 5.17 2dh7A20 PHE 142 HB2 -0.04 -0.07 0.07 -0.04 3.15 3.07 2dh7A20 PHE 142 HB3 0.00 -0.01 0.02 -0.04 3.06 3.03 2dh7A20 PHE 142 HD2 0.07 -0.03 -0.06 -0.04 7.28 7.22 2dh7A20 PHE 142 HE2 0.19 -0.00 -0.08 -0.04 7.38 7.45 2dh7A20 PHE 142 HZ 0.28 0.02 -0.08 -0.04 7.32 7.49 2dh7A20 VAL 143 H 0.09 0.53 0.29 -0.55 8.24 8.59 2dh7A20 VAL 143 HA -0.10 0.33 1.10 -0.75 4.13 4.70 2dh7A20 VAL 143 HB -0.27 -0.01 0.10 -0.04 2.12 1.91 2dh7A20 VAL 143 HG13 -0.37 0.00 -0.12 -0.04 0.97 0.44 2dh7A20 VAL 143 HG23 -0.50 0.03 -0.13 -0.04 0.95 0.30 2dh7A20 SER 144 H -0.03 0.67 0.36 -0.55 8.46 8.91 2dh7A20 SER 144 HA 0.25 0.25 0.87 -0.75 4.49 5.10 2dh7A20 SER 144 HB2 0.06 -0.15 0.05 -0.04 3.95 3.86 2dh7A20 SER 144 HB3 0.27 0.02 -0.09 -0.04 3.93 4.09 2dh7A20 PHE 145 H 0.33 0.60 0.32 -0.55 8.34 9.03 2dh7A20 PHE 145 HA 0.12 0.26 0.99 -0.75 4.62 5.24 2dh7A20 PHE 145 HB2 0.18 0.03 0.10 -0.04 3.15 3.42 2dh7A20 PHE 145 HB3 0.15 -0.07 0.03 -0.04 3.06 3.13 2dh7A20 PHE 145 HD2 0.13 -0.06 -0.17 -0.04 7.28 7.14 2dh7A20 PHE 145 HE2 0.22 -0.00 -0.05 -0.04 7.38 7.50 2dh7A20 PHE 145 HZ 0.50 0.04 0.01 -0.04 7.32 7.82 2dh7A20 TYR 146 H 0.35 0.39 0.19 -0.55 8.29 8.67 2dh7A20 TYR 146 HA -0.36 0.04 0.43 -0.75 4.56 3.91 2dh7A20 TYR 146 HB2 0.04 0.00 0.17 -0.04 3.06 3.23 2dh7A20 TYR 146 HB3 -0.01 0.02 0.02 -0.04 2.98 2.98 2dh7A20 TYR 146 HD2 -0.06 0.10 -0.04 -0.04 7.15 7.11 2dh7A20 TYR 146 HE2 0.00 0.03 -0.16 -0.04 6.85 6.68 2dh7A20 ASN 147 H 0.32 0.08 -0.15 -0.55 8.53 8.23 2dh7A20 ASN 147 HA 0.26 0.30 0.95 -0.75 4.76 5.52 2dh7A20 ASN 147 HB2 0.15 0.11 -0.04 -0.04 2.88 3.05 2dh7A20 ASN 147 HB3 0.12 -0.08 0.03 -0.04 2.79 2.81 2dh7A20 ASN 147 HD21 0.15 0.19 0.19 -0.04 7.03 7.53 2dh7A20 ASN 147 HD22 0.08 0.06 0.13 -0.04 7.74 7.97 2dh7A20 LYS 148 H 0.00 0.22 0.19 -0.55 8.42 8.27 2dh7A20 LYS 148 HA -0.61 0.16 0.55 -0.75 4.32 3.67 2dh7A20 LYS 148 HB2 -1.08 0.08 0.15 -0.04 1.87 0.98 2dh7A20 LYS 148 HB3 -0.33 -0.01 0.14 -0.04 1.79 1.55 2dh7A20 LYS 148 HG2 -0.40 -0.04 -0.05 -0.04 1.46 0.93 2dh7A20 LYS 148 HG3 -1.81 0.04 0.05 -0.04 1.46 -0.30 2dh7A20 LYS 148 HD2 -0.33 0.04 0.02 -0.04 1.69 1.38 2dh7A20 LYS 148 HD3 -0.25 -0.01 -0.01 -0.04 1.68 1.37 2dh7A20 LYS 148 HE2 -0.38 -0.02 -0.02 -0.04 2.99 2.53 2dh7A20 LYS 148 HE3 -0.46 0.02 0.00 -0.04 2.99 2.52 2dh7A20 LEU 149 H -0.07 0.12 0.06 -0.55 8.37 7.93 2dh7A20 LEU 149 HA -0.05 0.10 0.38 -0.75 4.35 4.03 2dh7A20 LEU 149 HB2 -0.02 0.02 0.14 -0.04 1.64 1.74 2dh7A20 LEU 149 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 2dh7A20 LEU 149 HG -0.01 0.03 -0.08 -0.04 1.64 1.54 2dh7A20 LEU 149 HD13 -0.01 0.01 0.03 -0.04 0.93 0.93 2dh7A20 LEU 149 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2dh7A20 ASP 150 H -0.03 -0.01 -0.45 -0.55 8.40 7.37 2dh7A20 ASP 150 HA -0.11 0.21 0.32 -0.75 4.63 4.30 2dh7A20 ASP 150 HB2 0.07 -0.00 -0.03 -0.04 2.71 2.71 2dh7A20 ASP 150 HB3 0.01 0.07 -0.18 -0.04 2.70 2.56 2dh7A20 ALA 151 H -0.22 0.22 -0.45 -0.55 8.40 7.40 2dh7A20 ALA 151 HA -0.97 0.09 0.47 -0.75 4.34 3.18 2dh7A20 ALA 151 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 2dh7A20 GLU 152 H -0.07 0.55 0.01 -0.55 8.60 8.54 2dh7A20 GLU 152 HA -0.03 0.02 0.34 -0.75 4.29 3.86 2dh7A20 GLU 152 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 2dh7A20 GLU 152 HB3 0.04 0.02 -0.06 -0.04 1.99 1.95 2dh7A20 GLU 152 HG2 0.44 0.01 0.01 -0.04 2.34 2.75 2dh7A20 GLU 152 HG3 0.40 -0.01 -0.01 -0.04 2.34 2.68 2dh7A20 ASN 153 H -0.16 0.51 -0.26 -0.55 8.53 8.08 2dh7A20 ASN 153 HA 0.02 0.01 0.35 -0.75 4.76 4.39 2dh7A20 ASN 153 HB2 -0.10 0.14 0.13 -0.04 2.88 3.02 2dh7A20 ASN 153 HB3 0.15 0.00 -0.00 -0.04 2.79 2.89 2dh7A20 ASN 153 HD21 0.04 0.12 0.05 -0.04 7.03 7.20 2dh7A20 ASN 153 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.60 2dh7A20 ALA 154 H -0.68 0.36 -0.20 -0.55 8.40 7.33 2dh7A20 ALA 154 HA -2.07 -0.01 0.43 -0.75 4.34 1.92 2dh7A20 ALA 154 HB3 -1.01 0.04 0.10 -0.04 1.41 0.50 2dh7A20 ILE 155 H -0.43 0.62 -0.04 -0.55 8.25 7.86 2dh7A20 ILE 155 HA -0.23 -0.07 0.24 -0.75 4.18 3.36 2dh7A20 ILE 155 HB -0.34 0.10 0.06 -0.04 1.89 1.67 2dh7A20 ILE 155 HG12 -0.54 -0.08 -0.03 -0.04 1.49 0.80 2dh7A20 ILE 155 HG13 -0.54 0.18 0.04 -0.04 1.21 0.85 2dh7A20 ILE 155 HG23 -0.29 -0.02 -0.24 -0.04 0.93 0.35 2dh7A20 ILE 155 HD13 -1.97 -0.04 -0.19 -0.04 0.88 -1.36 2dh7A20 VAL 156 H -0.19 0.38 -0.66 -0.55 8.24 7.23 2dh7A20 VAL 156 HA -0.09 0.04 0.56 -0.75 4.13 3.89 2dh7A20 VAL 156 HB -0.08 0.08 0.18 -0.04 2.12 2.26 2dh7A20 VAL 156 HG13 -0.14 -0.02 -0.07 -0.04 0.97 0.70 2dh7A20 VAL 156 HG23 -0.04 -0.03 -0.01 -0.04 0.95 0.82 2dh7A20 HIS 157 H -0.01 0.60 0.18 -0.55 8.41 8.63 2dh7A20 HIS 157 HA -0.01 0.01 0.41 -0.75 4.63 4.29 2dh7A20 HIS 157 HB2 0.05 0.03 0.20 -0.04 3.26 3.50 2dh7A20 HIS 157 HB3 0.16 -0.03 -0.02 -0.04 3.20 3.26 2dh7A20 HIS 157 HD2 0.04 0.13 0.09 -0.04 6.97 7.18 2dh7A20 HIS 157 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 2dh7A20 MET 158 H -0.15 0.27 0.09 -0.55 8.47 8.13 2dh7A20 MET 158 HA -0.05 -0.05 0.21 -0.75 4.52 3.88 2dh7A20 MET 158 HB2 -0.24 0.15 -0.20 -0.04 2.15 1.82 2dh7A20 MET 158 HB3 -0.11 -0.07 -0.24 -0.04 2.03 1.57 2dh7A20 MET 158 HG2 -0.34 -0.01 0.02 -0.04 2.63 2.26 2dh7A20 MET 158 HG3 -1.19 -0.07 -0.11 -0.04 2.56 1.14 2dh7A20 MET 158 HE3 -0.03 0.03 -0.10 -0.04 2.10 1.96 2dh7A20 GLY 159 H -0.10 0.26 -0.67 -0.55 8.43 7.37 2dh7A20 GLY 159 HA2 -0.07 -0.22 0.32 -0.51 4.01 3.53 2dh7A20 GLY 159 HA3 -0.07 0.14 0.34 -0.51 4.01 3.92 2dh7A20 GLY 160 H -0.10 0.38 0.37 -0.55 8.43 8.54 2dh7A20 GLY 160 HA2 -0.20 -0.07 0.55 -0.51 4.01 3.78 2dh7A20 GLY 160 HA3 -0.11 0.03 0.65 -0.51 4.01 4.07 2dh7A20 GLN 161 H -0.06 0.49 -0.90 -0.55 8.47 7.46 2dh7A20 GLN 161 HA 0.07 -0.08 0.29 -0.75 4.36 3.89 2dh7A20 GLN 161 HB2 0.04 0.30 -0.08 -0.04 2.15 2.38 2dh7A20 GLN 161 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 2dh7A20 GLN 161 HG2 0.05 -0.05 -0.21 -0.04 2.40 2.15 2dh7A20 GLN 161 HG3 0.09 -0.03 -0.32 -0.04 2.39 2.09 2dh7A20 GLN 161 HE21 0.19 -0.13 0.04 -0.04 6.97 7.03 2dh7A20 GLN 161 HE22 0.12 -0.02 -0.01 -0.04 7.69 7.75 2dh7A20 TRP 162 H 0.30 0.11 0.08 -0.55 7.97 7.91 2dh7A20 TRP 162 HA 0.01 0.16 0.69 -0.75 4.62 4.72 2dh7A20 TRP 162 HB2 0.00 -0.04 0.16 -0.04 3.23 3.31 2dh7A20 TRP 162 HB3 0.00 0.03 -0.07 -0.04 3.23 3.15 2dh7A20 TRP 162 HD1 0.00 -0.03 -0.00 -0.04 7.22 7.15 2dh7A20 TRP 162 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.12 2dh7A20 TRP 162 HE3 0.00 0.21 -0.19 -0.04 7.59 7.57 2dh7A20 TRP 162 HZ2 0.00 -0.02 0.02 -0.04 7.44 7.40 2dh7A20 TRP 162 HZ3 0.00 0.05 0.12 -0.04 7.13 7.26 2dh7A20 TRP 162 HH2 0.00 -0.05 0.04 -0.04 7.19 7.14 2dh7A20 LEU 163 H 0.04 0.29 -0.05 -0.55 8.37 8.11 2dh7A20 LEU 163 HA 0.08 0.14 0.57 -0.75 4.35 4.40 2dh7A20 LEU 163 HB2 0.05 0.07 -0.07 -0.04 1.64 1.65 2dh7A20 LEU 163 HB3 0.05 -0.12 0.09 -0.04 1.64 1.62 2dh7A20 LEU 163 HG 0.06 0.06 -0.08 -0.04 1.64 1.65 2dh7A20 LEU 163 HD13 0.17 -0.02 -0.15 -0.04 0.93 0.89 2dh7A20 LEU 163 HD23 0.07 -0.02 -0.32 -0.04 0.89 0.57 2dh7A20 GLY 164 H 0.06 0.21 0.01 -0.55 8.43 8.16 2dh7A20 GLY 164 HA2 0.08 0.19 0.87 -0.51 4.01 4.65 2dh7A20 GLY 164 HA3 0.06 -0.06 0.17 -0.51 4.01 3.67 2dh7A20 GLY 165 H 0.11 0.18 0.00 -0.55 8.43 8.19 2dh7A20 GLY 165 HA2 0.14 0.02 0.35 -0.51 4.01 4.01 2dh7A20 GLY 165 HA3 0.11 -0.07 0.42 -0.51 4.01 3.95 2dh7A20 ARG 166 H 0.09 0.05 0.41 -0.55 8.46 8.45 2dh7A20 ARG 166 HA 0.26 0.09 0.64 -0.75 4.34 4.58 2dh7A20 ARG 166 HB2 -0.02 -0.01 0.19 -0.04 1.90 2.02 2dh7A20 ARG 166 HB3 -0.10 0.00 0.20 -0.04 1.80 1.86 2dh7A20 ARG 166 HG2 0.04 0.01 0.07 -0.04 1.67 1.74 2dh7A20 ARG 166 HG3 0.14 0.02 0.02 -0.04 1.67 1.80 2dh7A20 ARG 166 HD2 0.07 -0.11 0.16 -0.04 3.22 3.30 2dh7A20 ARG 166 HD3 0.03 0.00 0.10 -0.04 3.22 3.31 2dh7A20 GLN 167 H -0.73 -0.00 0.18 -0.55 8.47 7.37 2dh7A20 GLN 167 HA -0.84 0.14 0.49 -0.75 4.36 3.41 2dh7A20 GLN 167 HB2 -0.60 -0.14 0.13 -0.04 2.15 1.50 2dh7A20 GLN 167 HB3 -0.61 0.15 0.25 -0.04 2.02 1.77 2dh7A20 GLN 167 HG2 -2.47 0.22 0.05 -0.04 2.40 0.15 2dh7A20 GLN 167 HG3 -3.30 -0.15 0.09 -0.04 2.39 -1.02 2dh7A20 GLN 167 HE21 -0.36 0.27 0.17 -0.04 6.97 7.00 2dh7A20 GLN 167 HE22 -0.09 -0.09 0.05 -0.04 7.69 7.52 2dh7A20 ILE 168 H -0.30 0.46 0.17 -0.55 8.25 8.03 2dh7A20 ILE 168 HA -0.13 0.40 0.96 -0.75 4.18 4.66 2dh7A20 ILE 168 HB -0.04 -0.02 0.03 -0.04 1.89 1.82 2dh7A20 ILE 168 HG12 -0.09 0.16 -0.02 -0.04 1.49 1.50 2dh7A20 ILE 168 HG13 -0.09 0.06 -0.17 -0.04 1.21 0.97 2dh7A20 ILE 168 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2dh7A20 ILE 168 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.65 2dh7A20 ARG 169 H -0.10 0.73 0.19 -0.55 8.46 8.73 2dh7A20 ARG 169 HA -0.06 0.15 0.97 -0.75 4.34 4.64 2dh7A20 ARG 169 HB2 -0.04 0.06 -0.17 -0.04 1.90 1.71 2dh7A20 ARG 169 HB3 -0.05 -0.21 -0.14 -0.04 1.80 1.36 2dh7A20 ARG 169 HG2 0.10 -0.03 -0.07 -0.04 1.67 1.62 2dh7A20 ARG 169 HG3 0.08 0.07 -0.16 -0.04 1.67 1.62 2dh7A20 ARG 169 HD2 0.04 0.14 0.10 -0.04 3.22 3.45 2dh7A20 ARG 169 HD3 -0.02 -0.02 0.21 -0.04 3.22 3.36 2dh7A20 THR 170 H -0.02 0.27 0.23 -0.55 8.28 8.22 2dh7A20 THR 170 HA -0.08 0.31 0.98 -0.75 4.39 4.85 2dh7A20 THR 170 HB -0.10 -0.05 0.09 -0.04 4.32 4.22 2dh7A20 THR 170 HG23 0.00 0.04 -0.39 -0.04 1.22 0.83 2dh7A20 ASN 171 H 0.02 0.55 0.37 -0.55 8.53 8.93 2dh7A20 ASN 171 HA -0.06 0.10 0.43 -0.75 4.76 4.48 2dh7A20 ASN 171 HB2 0.24 0.11 -0.40 -0.04 2.88 2.79 2dh7A20 ASN 171 HB3 0.22 -0.03 -0.20 -0.04 2.79 2.74 2dh7A20 ASN 171 HD21 -0.06 -0.02 -0.07 -0.04 7.03 6.84 2dh7A20 ASN 171 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 2dh7A20 TRP 172 H 0.22 0.20 0.10 -0.55 7.97 7.95 2dh7A20 TRP 172 HA 0.15 0.10 0.85 -0.75 4.62 4.97 2dh7A20 TRP 172 HB2 0.05 -0.00 0.12 -0.04 3.23 3.36 2dh7A20 TRP 172 HB3 0.08 0.18 0.02 -0.04 3.23 3.47 2dh7A20 TRP 172 HD1 0.03 0.01 0.02 -0.04 7.22 7.24 2dh7A20 TRP 172 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 2dh7A20 TRP 172 HE3 0.15 0.08 0.09 -0.04 7.59 7.88 2dh7A20 TRP 172 HZ2 -0.09 -0.02 -0.06 -0.04 7.44 7.23 2dh7A20 TRP 172 HZ3 0.17 -0.06 -0.06 -0.04 7.13 7.14 2dh7A20 TRP 172 HH2 -0.20 -0.04 -0.02 -0.04 7.19 6.89 2dh7A20 ALA 173 H 0.35 0.19 0.19 -0.55 8.40 8.59 2dh7A20 ALA 173 HA 0.18 0.03 0.27 -0.75 4.34 4.07 2dh7A20 ALA 173 HB3 0.34 0.01 -0.04 -0.04 1.41 1.68 2dh7A20 THR 174 H 0.29 0.08 -0.10 -0.55 8.28 8.00 2dh7A20 THR 174 HA 0.09 0.19 0.89 -0.75 4.39 4.82 2dh7A20 THR 174 HB 0.13 -0.02 -0.03 -0.04 4.32 4.36 2dh7A20 THR 174 HG23 0.11 -0.01 -0.00 -0.04 1.22 1.27 2dh7A20 ARG 175 H 0.05 0.23 0.13 -0.55 8.46 8.31 2dh7A20 ARG 175 HA -0.01 0.12 0.90 -0.75 4.34 4.59 2dh7A20 ARG 175 HB2 0.07 0.07 -0.13 -0.04 1.90 1.87 2dh7A20 ARG 175 HB3 0.02 0.01 0.10 -0.04 1.80 1.88 2dh7A20 ARG 175 HG2 -0.03 0.01 -0.24 -0.04 1.67 1.37 2dh7A20 ARG 175 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 2dh7A20 ARG 175 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 2dh7A20 ARG 175 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2dh7A20 LYS 176 H -0.06 0.15 0.02 -0.55 8.42 7.99 2dh7A20 LYS 176 HA -0.02 0.23 0.88 -0.75 4.32 4.66 2dh7A20 LYS 176 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.73 2dh7A20 LYS 176 HB3 -0.05 -0.02 0.17 -0.04 1.79 1.85 2dh7A20 LYS 176 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.32 2dh7A20 LYS 176 HG3 -0.03 0.07 -0.20 -0.04 1.46 1.27 2dh7A20 LYS 176 HD2 -0.02 0.07 0.02 -0.04 1.69 1.72 2dh7A20 LYS 176 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.54 2dh7A20 LYS 176 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 2dh7A20 LYS 176 HE3 -0.02 0.06 -0.08 -0.04 2.99 2.92 2dh7A20 PRO 177 HA -0.03 0.06 0.45 -0.51 4.44 4.41 2dh7A20 PRO 177 HB2 -0.01 0.11 0.00 -0.04 2.28 2.34 2dh7A20 PRO 177 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 2dh7A20 PRO 177 HG2 -0.01 0.01 0.12 -0.04 2.03 2.10 2dh7A20 PRO 177 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2dh7A20 PRO 177 HD2 -0.01 0.08 0.28 -0.04 3.68 3.99 2dh7A20 PRO 177 HD3 -0.01 0.17 -0.22 -0.04 3.65 3.55 2dh7A20 PRO 178 HA -0.02 0.03 0.43 -0.51 4.44 4.37 2dh7A20 PRO 178 HB2 -0.02 0.15 0.04 -0.04 2.28 2.42 2dh7A20 PRO 178 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.10 2dh7A20 PRO 178 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 2dh7A20 PRO 178 HG3 -0.03 0.01 0.08 -0.04 2.03 2.06 2dh7A20 PRO 178 HD2 -0.02 0.03 0.23 -0.04 3.68 3.87 2dh7A20 PRO 178 HD3 -0.03 0.22 0.28 -0.04 3.65 4.08 2dh7A20 ALA 179 H -0.01 0.08 0.19 -0.55 8.40 8.11 2dh7A20 ALA 179 HA -0.01 0.21 0.73 -0.75 4.34 4.51 2dh7A20 ALA 179 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 2dh7A20 PRO 180 HA -0.01 0.12 0.36 -0.51 4.44 4.40 2dh7A20 PRO 180 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 2dh7A20 PRO 180 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2dh7A20 PRO 180 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2dh7A20 PRO 180 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2dh7A20 PRO 180 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2dh7A20 PRO 180 HD3 -0.01 0.19 0.20 -0.04 3.65 4.00 2dh7A20 SER 181 H -0.01 -0.08 -0.83 -0.55 8.46 7.00 2dh7A20 SER 181 HA -0.01 0.08 0.58 -0.75 4.49 4.39 2dh7A20 SER 181 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.90 2dh7A20 SER 181 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.89 2dh7A20 GLY 182 H -0.01 0.09 0.12 -0.55 8.43 8.09 2dh7A20 GLY 182 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 2dh7A20 GLY 182 HA3 -0.01 0.20 0.62 -0.51 4.01 4.32 2dh7A20 PRO 183 HA -0.00 0.05 0.46 -0.51 4.44 4.44 2dh7A20 PRO 183 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 2dh7A20 PRO 183 HB3 -0.00 0.00 0.13 -0.04 2.02 2.11 2dh7A20 PRO 183 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2dh7A20 PRO 183 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 2dh7A20 PRO 183 HD2 -0.01 0.14 0.21 -0.04 3.68 3.99 2dh7A20 PRO 183 HD3 -0.00 0.09 0.16 -0.04 3.65 3.86 2dh7A20 SER 184 H -0.00 0.16 0.22 -0.55 8.46 8.29 2dh7A20 SER 184 HA -0.00 0.20 0.79 -0.75 4.49 4.72 2dh7A20 SER 184 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.86 2dh7A20 SER 184 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.83 2dh7A20 SER 185 H -0.00 0.26 0.15 -0.55 8.46 8.32 2dh7A20 SER 185 HA -0.00 0.16 0.93 -0.75 4.49 4.83 2dh7A20 SER 185 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2dh7A20 SER 185 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.87 2dh7A20 GLY 186 H -0.00 0.18 0.05 -0.55 8.43 8.11 2dh7A20 GLY 186 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 2dh7A20 GLY 186 HA3 -0.00 0.12 0.25 -0.51 4.01 3.86