============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 18 0.840 -5.296 -11.411 1.593 -99.200 -91.000 HIS 40 0.900 0.053 15.694 -4.151 -99.200 -91.000 TYR 42 0.840 3.278 4.469 -8.960 -99.200 -91.000 PHE 54 1.000 -1.728 -1.968 0.453 -99.200 -91.000 HIS 73 0.900 -8.231 3.517 5.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgrA20 GLY 99 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.58 2dgrA20 GLY 99 HA3 -0.00 -0.06 0.21 -0.51 4.01 3.65 2dgrA20 SER 100 H -0.00 0.02 0.08 -0.55 8.46 8.02 2dgrA20 SER 100 HA -0.00 0.15 0.57 -0.75 4.49 4.45 2dgrA20 SER 100 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2dgrA20 SER 100 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 2dgrA20 SER 101 H -0.00 0.17 0.13 -0.55 8.46 8.22 2dgrA20 SER 101 HA -0.00 0.16 0.95 -0.75 4.49 4.84 2dgrA20 SER 101 HB2 -0.00 0.09 -0.03 -0.04 3.95 3.97 2dgrA20 SER 101 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 2dgrA20 GLY 102 H -0.00 0.12 -0.01 -0.55 8.43 7.99 2dgrA20 GLY 102 HA2 -0.00 0.12 0.45 -0.51 4.01 4.07 2dgrA20 GLY 102 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 2dgrA20 SER 103 H -0.00 0.15 -0.01 -0.55 8.46 8.06 2dgrA20 SER 103 HA -0.01 0.27 0.84 -0.75 4.49 4.85 2dgrA20 SER 103 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2dgrA20 SER 103 HB3 -0.00 0.02 -0.08 -0.04 3.93 3.82 2dgrA20 SER 104 H -0.00 0.04 -0.15 -0.55 8.46 7.80 2dgrA20 SER 104 HA -0.00 0.04 0.57 -0.75 4.49 4.35 2dgrA20 SER 104 HB2 -0.00 0.10 0.05 -0.04 3.95 4.05 2dgrA20 SER 104 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2dgrA20 GLY 105 H -0.00 0.13 0.22 -0.55 8.43 8.23 2dgrA20 GLY 105 HA2 -0.00 0.24 0.87 -0.51 4.01 4.60 2dgrA20 GLY 105 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.79 2dgrA20 GLY 106 H -0.00 0.11 0.02 -0.55 8.43 8.01 2dgrA20 GLY 106 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2dgrA20 GLY 106 HA3 0.00 0.18 0.65 -0.51 4.01 4.32 2dgrA20 GLN 107 H 0.00 0.30 0.22 -0.55 8.47 8.44 2dgrA20 GLN 107 HA 0.01 0.03 0.37 -0.75 4.36 4.01 2dgrA20 GLN 107 HB2 0.02 -0.05 -0.07 -0.04 2.15 2.01 2dgrA20 GLN 107 HB3 0.01 0.22 -0.05 -0.04 2.02 2.15 2dgrA20 GLN 107 HG2 0.00 -0.14 -0.25 -0.04 2.40 1.98 2dgrA20 GLN 107 HG3 0.01 0.05 -0.31 -0.04 2.39 2.11 2dgrA20 GLN 107 HE21 0.01 0.00 -0.12 -0.04 6.97 6.81 2dgrA20 GLN 107 HE22 -0.01 0.03 -0.08 -0.04 7.69 7.58 2dgrA20 THR 108 H 0.02 0.61 0.21 -0.55 8.28 8.57 2dgrA20 THR 108 HA 0.01 0.17 0.90 -0.75 4.39 4.72 2dgrA20 THR 108 HB 0.01 0.00 -0.09 -0.04 4.32 4.21 2dgrA20 THR 108 HG23 0.02 0.07 -0.14 -0.04 1.22 1.12 2dgrA20 THR 109 H 0.02 0.20 0.16 -0.55 8.28 8.12 2dgrA20 THR 109 HA 0.04 0.31 1.11 -0.75 4.39 5.09 2dgrA20 THR 109 HB 0.03 -0.03 0.07 -0.04 4.32 4.34 2dgrA20 THR 109 HG23 0.05 0.03 -0.28 -0.04 1.22 0.98 2dgrA20 ILE 110 H 0.04 0.52 0.26 -0.55 8.25 8.52 2dgrA20 ILE 110 HA 0.03 0.19 0.95 -0.75 4.18 4.58 2dgrA20 ILE 110 HB 0.02 0.02 -0.03 -0.04 1.89 1.86 2dgrA20 ILE 110 HG12 0.03 0.00 -0.08 -0.04 1.49 1.40 2dgrA20 ILE 110 HG13 0.03 -0.08 -0.13 -0.04 1.21 0.99 2dgrA20 ILE 110 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.72 2dgrA20 ILE 110 HD13 0.01 -0.00 -0.24 -0.04 0.88 0.61 2dgrA20 GLN 111 H 0.03 0.17 0.11 -0.55 8.47 8.23 2dgrA20 GLN 111 HA 0.06 0.30 1.11 -0.75 4.36 5.07 2dgrA20 GLN 111 HB2 0.03 -0.06 0.15 -0.04 2.15 2.24 2dgrA20 GLN 111 HB3 0.04 0.08 -0.03 -0.04 2.02 2.07 2dgrA20 GLN 111 HG2 0.03 -0.08 -0.29 -0.04 2.40 2.02 2dgrA20 GLN 111 HG3 0.03 -0.02 -0.05 -0.04 2.39 2.31 2dgrA20 GLN 111 HE21 0.03 -0.03 -0.16 -0.04 6.97 6.77 2dgrA20 GLN 111 HE22 0.03 0.00 -0.12 -0.04 7.69 7.56 2dgrA20 VAL 112 H 0.09 0.36 0.14 -0.55 8.24 8.27 2dgrA20 VAL 112 HA 0.04 0.05 0.50 -0.75 4.13 3.96 2dgrA20 VAL 112 HB 0.10 -0.08 0.04 -0.04 2.12 2.15 2dgrA20 VAL 112 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 2dgrA20 VAL 112 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 2dgrA20 ARG 113 H 0.04 0.16 0.18 -0.55 8.46 8.28 2dgrA20 ARG 113 HA 0.09 0.21 1.01 -0.75 4.34 4.90 2dgrA20 ARG 113 HB2 0.04 0.03 0.07 -0.04 1.90 2.00 2dgrA20 ARG 113 HB3 0.03 -0.03 0.15 -0.04 1.80 1.92 2dgrA20 ARG 113 HG2 0.04 -0.02 -0.09 -0.04 1.67 1.56 2dgrA20 ARG 113 HG3 0.05 0.07 0.04 -0.04 1.67 1.80 2dgrA20 ARG 113 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 2dgrA20 ARG 113 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 2dgrA20 VAL 114 H 0.12 0.47 0.22 -0.55 8.24 8.50 2dgrA20 VAL 114 HA 0.04 0.21 0.86 -0.75 4.13 4.49 2dgrA20 VAL 114 HB 0.03 0.03 -0.02 -0.04 2.12 2.12 2dgrA20 VAL 114 HG13 -0.04 0.00 -0.53 -0.04 0.97 0.36 2dgrA20 VAL 114 HG23 0.22 0.00 -0.23 -0.04 0.95 0.90 2dgrA20 PRO 115 HA 0.09 0.11 0.54 -0.51 4.44 4.67 2dgrA20 PRO 115 HB2 0.06 -0.12 0.11 -0.04 2.28 2.29 2dgrA20 PRO 115 HB3 0.05 0.13 0.16 -0.04 2.02 2.31 2dgrA20 PRO 115 HG2 0.04 -0.16 0.22 -0.04 2.03 2.09 2dgrA20 PRO 115 HG3 0.03 0.16 0.14 -0.04 2.03 2.32 2dgrA20 PRO 115 HD2 0.03 0.13 0.24 -0.04 3.68 4.04 2dgrA20 PRO 115 HD3 0.04 0.22 0.20 -0.04 3.65 4.07 2dgrA20 TYR 116 H 0.19 0.24 0.27 -0.55 8.29 8.44 2dgrA20 TYR 116 HA 0.05 0.07 0.37 -0.75 4.56 4.29 2dgrA20 TYR 116 HB2 0.02 0.05 0.23 -0.04 3.06 3.31 2dgrA20 TYR 116 HB3 0.02 -0.00 0.05 -0.04 2.98 3.01 2dgrA20 TYR 116 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 2dgrA20 TYR 116 HE2 -0.01 0.08 0.02 -0.04 6.85 6.91 2dgrA20 ARG 117 H 0.12 -0.05 -0.74 -0.55 8.46 7.24 2dgrA20 ARG 117 HA 0.06 0.09 0.43 -0.75 4.34 4.16 2dgrA20 ARG 117 HB2 0.05 -0.05 0.09 -0.04 1.90 1.94 2dgrA20 ARG 117 HB3 0.03 0.08 -0.01 -0.04 1.80 1.85 2dgrA20 ARG 117 HG2 0.09 -0.08 0.01 -0.04 1.67 1.65 2dgrA20 ARG 117 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 2dgrA20 ARG 117 HD2 0.04 0.04 0.02 -0.04 3.22 3.28 2dgrA20 ARG 117 HD3 0.09 -0.00 -0.01 -0.04 3.22 3.26 2dgrA20 VAL 118 H 0.03 0.21 0.04 -0.55 8.24 7.97 2dgrA20 VAL 118 HA -0.00 0.10 0.42 -0.75 4.13 3.89 2dgrA20 VAL 118 HB 0.03 0.02 0.12 -0.04 2.12 2.24 2dgrA20 VAL 118 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2dgrA20 VAL 118 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 2dgrA20 VAL 119 H 0.01 0.47 -0.35 -0.55 8.24 7.82 2dgrA20 VAL 119 HA 0.17 -0.01 0.22 -0.75 4.13 3.75 2dgrA20 VAL 119 HB -0.27 0.21 0.11 -0.04 2.12 2.13 2dgrA20 VAL 119 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.68 2dgrA20 VAL 119 HG23 0.10 0.01 -0.23 -0.04 0.95 0.80 2dgrA20 GLY 120 H -0.15 0.36 -0.14 -0.55 8.43 7.95 2dgrA20 GLY 120 HA2 -0.06 -0.03 0.32 -0.51 4.01 3.73 2dgrA20 GLY 120 HA3 -0.07 0.08 0.27 -0.51 4.01 3.77 2dgrA20 LEU 121 H -0.04 0.25 -0.48 -0.55 8.37 7.55 2dgrA20 LEU 121 HA -0.07 -0.03 0.42 -0.75 4.35 3.92 2dgrA20 LEU 121 HB2 -0.06 0.10 0.11 -0.04 1.64 1.76 2dgrA20 LEU 121 HB3 -0.09 -0.04 0.07 -0.04 1.64 1.54 2dgrA20 LEU 121 HG -0.03 0.20 0.18 -0.04 1.64 1.94 2dgrA20 LEU 121 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 2dgrA20 LEU 121 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 2dgrA20 VAL 122 H -0.03 0.65 -0.03 -0.55 8.24 8.28 2dgrA20 VAL 122 HA -0.09 0.04 0.42 -0.75 4.13 3.75 2dgrA20 VAL 122 HB -0.04 -0.05 0.13 -0.04 2.12 2.12 2dgrA20 VAL 122 HG13 -0.11 -0.03 -0.11 -0.04 0.97 0.67 2dgrA20 VAL 122 HG23 -0.01 0.07 -0.10 -0.04 0.95 0.87 2dgrA20 VAL 123 H 0.08 0.51 0.06 -0.55 8.24 8.34 2dgrA20 VAL 123 HA 0.08 -0.10 0.35 -0.75 4.13 3.71 2dgrA20 VAL 123 HB 0.02 0.10 0.05 -0.04 2.12 2.25 2dgrA20 VAL 123 HG13 0.01 -0.04 -0.05 -0.04 0.97 0.86 2dgrA20 VAL 123 HG23 0.15 -0.01 -0.03 -0.04 0.95 1.01 2dgrA20 GLY 124 H -0.02 0.41 -0.51 -0.55 8.43 7.76 2dgrA20 GLY 124 HA2 -0.04 0.18 0.34 -0.51 4.01 3.97 2dgrA20 GLY 124 HA3 -0.03 -0.17 0.57 -0.51 4.01 3.87 2dgrA20 PRO 125 HA -0.01 0.01 0.37 -0.51 4.44 4.29 2dgrA20 PRO 125 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 2dgrA20 PRO 125 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 2dgrA20 PRO 125 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2dgrA20 PRO 125 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2dgrA20 PRO 125 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 2dgrA20 PRO 125 HD3 -0.03 0.19 0.21 -0.04 3.65 3.98 2dgrA20 LYS 126 H -0.01 0.11 0.20 -0.55 8.42 8.16 2dgrA20 LYS 126 HA -0.01 -0.01 0.33 -0.75 4.32 3.88 2dgrA20 LYS 126 HB2 -0.01 0.01 0.18 -0.04 1.87 2.02 2dgrA20 LYS 126 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 2dgrA20 LYS 126 HG2 -0.01 -0.15 -0.77 -0.04 1.46 0.49 2dgrA20 LYS 126 HG3 -0.01 0.18 -0.12 -0.04 1.46 1.46 2dgrA20 LYS 126 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2dgrA20 LYS 126 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.54 2dgrA20 LYS 126 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 2dgrA20 LYS 126 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2dgrA20 GLY 127 H -0.01 0.38 -0.63 -0.55 8.43 7.62 2dgrA20 GLY 127 HA2 0.00 0.15 0.35 -0.51 4.01 4.00 2dgrA20 GLY 127 HA3 -0.00 0.01 0.46 -0.51 4.01 3.96 2dgrA20 ALA 128 H -0.01 0.13 0.16 -0.55 8.40 8.14 2dgrA20 ALA 128 HA -0.01 0.22 0.91 -0.75 4.34 4.71 2dgrA20 ALA 128 HB3 -0.01 0.06 -0.00 -0.04 1.41 1.41 2dgrA20 THR 129 H -0.01 0.13 0.24 -0.55 8.28 8.09 2dgrA20 THR 129 HA -0.00 0.13 0.67 -0.75 4.39 4.43 2dgrA20 THR 129 HB -0.04 0.39 0.13 -0.04 4.32 4.75 2dgrA20 THR 129 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2dgrA20 ILE 130 H 0.01 0.34 0.06 -0.55 8.25 8.11 2dgrA20 ILE 130 HA 0.01 0.07 0.31 -0.75 4.18 3.81 2dgrA20 ILE 130 HB 0.04 0.05 -0.12 -0.04 1.89 1.83 2dgrA20 ILE 130 HG12 0.12 0.02 -0.13 -0.04 1.49 1.47 2dgrA20 ILE 130 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.94 2dgrA20 ILE 130 HG23 0.02 -0.02 0.01 -0.04 0.93 0.91 2dgrA20 ILE 130 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 2dgrA20 LYS 131 H -0.00 0.11 -0.47 -0.55 8.42 7.50 2dgrA20 LYS 131 HA -0.02 0.05 0.32 -0.75 4.32 3.92 2dgrA20 LYS 131 HB2 -0.01 0.06 -0.03 -0.04 1.87 1.85 2dgrA20 LYS 131 HB3 -0.01 0.10 -0.12 -0.04 1.79 1.72 2dgrA20 LYS 131 HG2 -0.02 0.01 -0.28 -0.04 1.46 1.14 2dgrA20 LYS 131 HG3 -0.02 -0.06 -0.03 -0.04 1.46 1.31 2dgrA20 LYS 131 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 2dgrA20 LYS 131 HD3 -0.01 0.11 0.01 -0.04 1.68 1.75 2dgrA20 LYS 131 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2dgrA20 LYS 131 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2dgrA20 ARG 132 H -0.01 0.26 -0.46 -0.55 8.46 7.70 2dgrA20 ARG 132 HA -0.02 0.02 0.37 -0.75 4.34 3.95 2dgrA20 ARG 132 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 2dgrA20 ARG 132 HB3 0.00 0.19 0.14 -0.04 1.80 2.09 2dgrA20 ARG 132 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.48 2dgrA20 ARG 132 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.64 2dgrA20 ARG 132 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2dgrA20 ARG 132 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2dgrA20 ILE 133 H -0.01 0.39 -0.30 -0.55 8.25 7.78 2dgrA20 ILE 133 HA -0.03 0.01 0.37 -0.75 4.18 3.78 2dgrA20 ILE 133 HB -0.03 0.17 0.11 -0.04 1.89 2.10 2dgrA20 ILE 133 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.33 2dgrA20 ILE 133 HG13 0.01 0.18 0.05 -0.04 1.21 1.41 2dgrA20 ILE 133 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.71 2dgrA20 ILE 133 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.64 2dgrA20 GLN 134 H -0.03 0.45 -0.12 -0.55 8.47 8.23 2dgrA20 GLN 134 HA -0.02 0.04 0.42 -0.75 4.36 4.05 2dgrA20 GLN 134 HB2 -0.04 0.21 0.18 -0.04 2.15 2.46 2dgrA20 GLN 134 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2dgrA20 GLN 134 HG2 -0.05 -0.07 0.20 -0.04 2.40 2.45 2dgrA20 GLN 134 HG3 -0.03 0.14 0.10 -0.04 2.39 2.55 2dgrA20 GLN 134 HE21 -0.05 -0.06 -0.07 -0.04 6.97 6.76 2dgrA20 GLN 134 HE22 -0.12 0.02 0.04 -0.04 7.69 7.60 2dgrA20 GLN 135 H -0.07 0.37 -0.48 -0.55 8.47 7.74 2dgrA20 GLN 135 HA -0.32 0.07 0.66 -0.75 4.36 4.01 2dgrA20 GLN 135 HB2 -0.08 0.13 0.20 -0.04 2.15 2.36 2dgrA20 GLN 135 HB3 -0.15 -0.01 -0.00 -0.04 2.02 1.81 2dgrA20 GLN 135 HG2 -0.09 -0.03 -0.04 -0.04 2.40 2.20 2dgrA20 GLN 135 HG3 -0.06 0.00 0.00 -0.04 2.39 2.29 2dgrA20 GLN 135 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 2dgrA20 GLN 135 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 2dgrA20 ARG 136 H -0.06 0.72 0.20 -0.55 8.46 8.76 2dgrA20 ARG 136 HA -0.00 -0.00 0.37 -0.75 4.34 3.95 2dgrA20 ARG 136 HB2 -0.02 0.04 0.15 -0.04 1.90 2.04 2dgrA20 ARG 136 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.70 2dgrA20 ARG 136 HG2 -0.02 0.01 0.08 -0.04 1.67 1.70 2dgrA20 ARG 136 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.57 2dgrA20 ARG 136 HD2 0.01 0.02 0.08 -0.04 3.22 3.29 2dgrA20 ARG 136 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 2dgrA20 THR 137 H -0.02 0.55 -0.46 -0.55 8.28 7.80 2dgrA20 THR 137 HA 0.06 0.13 0.81 -0.75 4.39 4.63 2dgrA20 THR 137 HB 0.02 0.00 0.05 -0.04 4.32 4.36 2dgrA20 THR 137 HG23 -0.01 -0.04 -0.14 -0.04 1.22 0.98 2dgrA20 HIS 138 H -0.06 0.06 -0.41 -0.55 8.41 7.45 2dgrA20 HIS 138 HA 0.03 0.06 0.51 -0.75 4.63 4.47 2dgrA20 HIS 138 HB2 0.01 0.10 -0.26 -0.04 3.26 3.07 2dgrA20 HIS 138 HB3 0.02 -0.13 0.29 -0.04 3.20 3.34 2dgrA20 HIS 138 HD2 0.02 -0.07 0.05 -0.04 6.97 6.93 2dgrA20 HIS 138 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.63 2dgrA20 THR 139 H 0.03 0.56 0.19 -0.55 8.28 8.51 2dgrA20 THR 139 HA 0.10 0.16 0.89 -0.75 4.39 4.78 2dgrA20 THR 139 HB 0.06 0.00 -0.15 -0.04 4.32 4.19 2dgrA20 THR 139 HG23 0.06 0.06 -0.66 -0.04 1.22 0.64 2dgrA20 TYR 140 H 0.18 0.47 0.26 -0.55 8.29 8.64 2dgrA20 TYR 140 HA 0.02 0.08 0.60 -0.75 4.56 4.51 2dgrA20 TYR 140 HB2 0.02 0.02 0.14 -0.04 3.06 3.20 2dgrA20 TYR 140 HB3 0.02 -0.07 0.25 -0.04 2.98 3.14 2dgrA20 TYR 140 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 2dgrA20 TYR 140 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2dgrA20 ILE 141 H -0.15 0.25 0.27 -0.55 8.25 8.07 2dgrA20 ILE 141 HA -0.00 0.16 0.74 -0.75 4.18 4.33 2dgrA20 ILE 141 HB -0.04 -0.00 0.11 -0.04 1.89 1.91 2dgrA20 ILE 141 HG12 0.01 -0.04 -0.18 -0.04 1.49 1.23 2dgrA20 ILE 141 HG13 -0.01 0.14 -0.16 -0.04 1.21 1.15 2dgrA20 ILE 141 HG23 0.13 -0.00 -0.24 -0.04 0.93 0.78 2dgrA20 ILE 141 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.69 2dgrA20 VAL 142 H 0.00 0.66 0.30 -0.55 8.24 8.65 2dgrA20 VAL 142 HA -0.14 0.13 0.94 -0.75 4.13 4.31 2dgrA20 VAL 142 HB 0.00 -0.01 0.18 -0.04 2.12 2.26 2dgrA20 VAL 142 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 2dgrA20 VAL 142 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 2dgrA20 THR 143 H -0.10 0.14 0.14 -0.55 8.28 7.91 2dgrA20 THR 143 HA -0.54 0.07 0.62 -0.75 4.39 3.79 2dgrA20 THR 143 HB -0.30 0.07 0.04 -0.04 4.32 4.08 2dgrA20 THR 143 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 2dgrA20 PRO 144 HA -0.11 0.06 0.41 -0.51 4.44 4.29 2dgrA20 PRO 144 HB2 -0.08 0.08 0.03 -0.04 2.28 2.27 2dgrA20 PRO 144 HB3 -0.13 0.16 0.24 -0.04 2.02 2.26 2dgrA20 PRO 144 HG2 -0.23 0.06 -0.07 -0.04 2.03 1.74 2dgrA20 PRO 144 HG3 -0.30 -0.21 0.07 -0.04 2.03 1.55 2dgrA20 PRO 144 HD2 -0.74 0.01 0.12 -0.04 3.68 3.03 2dgrA20 PRO 144 HD3 -0.85 0.19 0.02 -0.04 3.65 2.97 2dgrA20 GLY 145 H -0.04 0.07 0.10 -0.55 8.43 8.00 2dgrA20 GLY 145 HA2 -0.03 0.16 0.53 -0.51 4.01 4.16 2dgrA20 GLY 145 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 2dgrA20 ARG 146 H -0.00 0.12 0.13 -0.55 8.46 8.15 2dgrA20 ARG 146 HA 0.04 0.14 0.42 -0.75 4.34 4.19 2dgrA20 ARG 146 HB2 0.02 0.04 0.05 -0.04 1.90 1.98 2dgrA20 ARG 146 HB3 0.01 0.03 0.13 -0.04 1.80 1.92 2dgrA20 ARG 146 HG2 0.00 -0.19 0.14 -0.04 1.67 1.58 2dgrA20 ARG 146 HG3 0.01 0.06 -0.09 -0.04 1.67 1.61 2dgrA20 ARG 146 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 2dgrA20 ARG 146 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 2dgrA20 ASP 147 H 0.01 0.02 -0.14 -0.55 8.40 7.74 2dgrA20 ASP 147 HA -0.00 0.25 0.77 -0.75 4.63 4.89 2dgrA20 ASP 147 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.72 2dgrA20 ASP 147 HB3 -0.01 0.02 0.21 -0.04 2.70 2.88 2dgrA20 LYS 148 H 0.03 0.44 -0.67 -0.55 8.42 7.66 2dgrA20 LYS 148 HA -0.00 0.17 0.81 -0.75 4.32 4.54 2dgrA20 LYS 148 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.84 2dgrA20 LYS 148 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.88 2dgrA20 LYS 148 HG2 -0.00 0.19 -0.20 -0.04 1.46 1.41 2dgrA20 LYS 148 HG3 -0.01 -0.18 -0.26 -0.04 1.46 0.97 2dgrA20 LYS 148 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.60 2dgrA20 LYS 148 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 2dgrA20 LYS 148 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2dgrA20 LYS 148 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.86 2dgrA20 GLU 149 H 0.01 0.07 0.13 -0.55 8.60 8.26 2dgrA20 GLU 149 HA 0.04 0.12 0.50 -0.75 4.29 4.19 2dgrA20 GLU 149 HB2 0.03 0.06 0.03 -0.04 2.09 2.17 2dgrA20 GLU 149 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 2dgrA20 GLU 149 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.14 2dgrA20 GLU 149 HG3 0.02 0.03 -0.07 -0.04 2.34 2.28 2dgrA20 PRO 150 HA 0.03 0.08 0.42 -0.51 4.44 4.46 2dgrA20 PRO 150 HB2 0.14 0.25 0.16 -0.04 2.28 2.79 2dgrA20 PRO 150 HB3 0.21 -0.03 0.14 -0.04 2.02 2.30 2dgrA20 PRO 150 HG2 0.12 0.10 0.26 -0.04 2.03 2.47 2dgrA20 PRO 150 HG3 0.22 -0.21 0.27 -0.04 2.03 2.26 2dgrA20 PRO 150 HD2 0.07 0.06 0.22 -0.04 3.68 3.99 2dgrA20 PRO 150 HD3 0.17 0.17 0.26 -0.04 3.65 4.21 2dgrA20 VAL 151 H -0.06 0.38 0.30 -0.55 8.24 8.30 2dgrA20 VAL 151 HA 0.14 0.17 0.91 -0.75 4.13 4.59 2dgrA20 VAL 151 HB 0.01 -0.04 0.01 -0.04 2.12 2.06 2dgrA20 VAL 151 HG13 0.05 0.06 -0.22 -0.04 0.97 0.82 2dgrA20 VAL 151 HG23 0.05 -0.04 -0.42 -0.04 0.95 0.50 2dgrA20 PHE 152 H 0.37 0.33 0.17 -0.55 8.34 8.67 2dgrA20 PHE 152 HA -0.01 0.27 0.80 -0.75 4.62 4.93 2dgrA20 PHE 152 HB2 -0.01 -0.07 0.03 -0.04 3.15 3.07 2dgrA20 PHE 152 HB3 -0.02 -0.01 -0.06 -0.04 3.06 2.93 2dgrA20 PHE 152 HD2 -0.02 0.00 -0.18 -0.04 7.28 7.04 2dgrA20 PHE 152 HE2 -0.03 -0.02 -0.14 -0.04 7.38 7.15 2dgrA20 PHE 152 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 2dgrA20 ALA 153 H 0.09 0.63 0.28 -0.55 8.40 8.85 2dgrA20 ALA 153 HA 0.07 0.23 1.09 -0.75 4.34 4.98 2dgrA20 ALA 153 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 2dgrA20 VAL 154 H 0.06 0.54 0.24 -0.55 8.24 8.54 2dgrA20 VAL 154 HA 0.06 0.24 0.82 -0.75 4.13 4.50 2dgrA20 VAL 154 HB 0.04 -0.04 0.08 -0.04 2.12 2.15 2dgrA20 VAL 154 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 2dgrA20 VAL 154 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.72 2dgrA20 THR 155 H 0.11 0.56 0.26 -0.55 8.28 8.66 2dgrA20 THR 155 HA 0.06 0.19 1.11 -0.75 4.39 5.00 2dgrA20 THR 155 HB 0.18 -0.03 0.18 -0.04 4.32 4.61 2dgrA20 THR 155 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.15 2dgrA20 GLY 156 H 0.04 0.72 0.42 -0.55 8.43 9.07 2dgrA20 GLY 156 HA2 0.04 0.03 0.41 -0.51 4.01 3.98 2dgrA20 GLY 156 HA3 0.05 0.15 0.77 -0.51 4.01 4.48 2dgrA20 MET 157 H 0.03 0.23 0.28 -0.55 8.47 8.45 2dgrA20 MET 157 HA 0.01 0.13 0.53 -0.75 4.52 4.44 2dgrA20 MET 157 HB2 0.01 0.02 0.26 -0.04 2.15 2.40 2dgrA20 MET 157 HB3 0.01 -0.06 0.17 -0.04 2.03 2.11 2dgrA20 MET 157 HG2 0.01 0.04 0.19 -0.04 2.63 2.83 2dgrA20 MET 157 HG3 0.00 0.06 0.12 -0.04 2.56 2.70 2dgrA20 MET 157 HE3 0.00 0.00 0.09 -0.04 2.10 2.15 2dgrA20 PRO 158 HA 0.01 0.12 0.40 -0.51 4.44 4.46 2dgrA20 PRO 158 HB2 0.01 0.07 0.07 -0.04 2.28 2.38 2dgrA20 PRO 158 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2dgrA20 PRO 158 HG2 0.00 0.06 0.01 -0.04 2.03 2.06 2dgrA20 PRO 158 HG3 0.00 0.09 0.05 -0.04 2.03 2.14 2dgrA20 PRO 158 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 2dgrA20 PRO 158 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 2dgrA20 GLU 159 H 0.01 -0.10 -0.67 -0.55 8.60 7.30 2dgrA20 GLU 159 HA 0.00 0.25 0.89 -0.75 4.29 4.67 2dgrA20 GLU 159 HB2 0.00 0.06 0.03 -0.04 2.09 2.14 2dgrA20 GLU 159 HB3 0.00 0.04 -0.07 -0.04 1.99 1.91 2dgrA20 GLU 159 HG2 0.00 -0.00 -0.08 -0.04 2.34 2.22 2dgrA20 GLU 159 HG3 -0.00 0.08 -0.05 -0.04 2.34 2.33 2dgrA20 ASN 160 H 0.01 -0.09 -0.09 -0.55 8.53 7.82 2dgrA20 ASN 160 HA 0.02 0.21 0.62 -0.75 4.76 4.86 2dgrA20 ASN 160 HB2 0.03 -0.20 0.19 -0.04 2.88 2.86 2dgrA20 ASN 160 HB3 0.05 0.33 0.01 -0.04 2.79 3.14 2dgrA20 ASN 160 HD21 0.06 0.26 0.18 -0.04 7.03 7.48 2dgrA20 ASN 160 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.73 2dgrA20 VAL 161 H 0.02 0.45 -0.09 -0.55 8.24 8.07 2dgrA20 VAL 161 HA 0.03 0.08 0.24 -0.75 4.13 3.73 2dgrA20 VAL 161 HB 0.03 -0.03 -0.19 -0.04 2.12 1.89 2dgrA20 VAL 161 HG13 0.04 0.05 -0.43 -0.04 0.97 0.58 2dgrA20 VAL 161 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.71 2dgrA20 ASP 162 H 0.01 0.09 -0.58 -0.55 8.40 7.37 2dgrA20 ASP 162 HA 0.00 0.04 0.24 -0.75 4.63 4.16 2dgrA20 ASP 162 HB2 0.00 0.13 -0.03 -0.04 2.71 2.78 2dgrA20 ASP 162 HB3 0.00 0.07 -0.06 -0.04 2.70 2.67 2dgrA20 ARG 163 H 0.00 0.27 -0.45 -0.55 8.46 7.73 2dgrA20 ARG 163 HA -0.02 0.03 0.33 -0.75 4.34 3.93 2dgrA20 ARG 163 HB2 0.00 0.13 0.12 -0.04 1.90 2.11 2dgrA20 ARG 163 HB3 -0.00 0.09 0.07 -0.04 1.80 1.91 2dgrA20 ARG 163 HG2 -0.02 -0.08 -0.09 -0.04 1.67 1.44 2dgrA20 ARG 163 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.62 2dgrA20 ARG 163 HD2 0.01 0.06 0.03 -0.04 3.22 3.27 2dgrA20 ARG 163 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 2dgrA20 ALA 164 H -0.01 0.41 -0.23 -0.55 8.40 8.03 2dgrA20 ALA 164 HA -0.04 0.00 0.25 -0.75 4.34 3.80 2dgrA20 ALA 164 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.33 2dgrA20 ARG 165 H -0.02 0.45 -0.50 -0.55 8.46 7.84 2dgrA20 ARG 165 HA -0.05 -0.06 0.29 -0.75 4.34 3.76 2dgrA20 ARG 165 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2dgrA20 ARG 165 HB3 -0.02 0.32 0.11 -0.04 1.80 2.17 2dgrA20 ARG 165 HG2 -0.02 0.02 -0.28 -0.04 1.67 1.35 2dgrA20 ARG 165 HG3 -0.02 -0.11 -0.01 -0.04 1.67 1.50 2dgrA20 ARG 165 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2dgrA20 ARG 165 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2dgrA20 GLU 166 H -0.04 0.47 -0.17 -0.55 8.60 8.32 2dgrA20 GLU 166 HA -0.05 -0.01 0.41 -0.75 4.29 3.89 2dgrA20 GLU 166 HB2 -0.04 0.17 0.16 -0.04 2.09 2.34 2dgrA20 GLU 166 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.86 2dgrA20 GLU 166 HG2 -0.02 0.05 0.04 -0.04 2.34 2.36 2dgrA20 GLU 166 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 2dgrA20 GLU 167 H -0.08 0.48 -0.17 -0.55 8.60 8.27 2dgrA20 GLU 167 HA -0.16 0.02 0.34 -0.75 4.29 3.73 2dgrA20 GLU 167 HB2 -0.11 0.10 0.13 -0.04 2.09 2.18 2dgrA20 GLU 167 HB3 -0.18 -0.03 -0.08 -0.04 1.99 1.67 2dgrA20 GLU 167 HG2 -0.07 -0.01 -0.07 -0.04 2.34 2.15 2dgrA20 GLU 167 HG3 -0.06 -0.01 -0.09 -0.04 2.34 2.13 2dgrA20 ILE 168 H -0.16 0.64 -0.09 -0.55 8.25 8.09 2dgrA20 ILE 168 HA -0.26 0.00 0.30 -0.75 4.18 3.46 2dgrA20 ILE 168 HB -0.18 0.08 0.06 -0.04 1.89 1.81 2dgrA20 ILE 168 HG12 -0.30 -0.05 -0.07 -0.04 1.49 1.03 2dgrA20 ILE 168 HG13 -0.18 0.13 -0.01 -0.04 1.21 1.11 2dgrA20 ILE 168 HG23 -0.39 -0.02 -0.25 -0.04 0.93 0.23 2dgrA20 ILE 168 HD13 -0.21 -0.03 -0.18 -0.04 0.88 0.41 2dgrA20 GLU 169 H -0.12 0.53 -0.14 -0.55 8.60 8.33 2dgrA20 GLU 169 HA -0.06 -0.03 0.35 -0.75 4.29 3.80 2dgrA20 GLU 169 HB2 -0.06 0.15 0.17 -0.04 2.09 2.31 2dgrA20 GLU 169 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 2dgrA20 GLU 169 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 2dgrA20 GLU 169 HG3 -0.04 0.03 0.05 -0.04 2.34 2.35 2dgrA20 ALA 170 H -0.11 0.67 -0.22 -0.55 8.40 8.19 2dgrA20 ALA 170 HA -0.05 -0.07 0.31 -0.75 4.34 3.78 2dgrA20 ALA 170 HB3 -0.12 0.05 0.09 -0.04 1.41 1.39 2dgrA20 HIS 171 H -0.25 0.41 -0.22 -0.55 8.41 7.80 2dgrA20 HIS 171 HA -0.03 -0.04 0.23 -0.75 4.63 4.04 2dgrA20 HIS 171 HB2 -0.07 0.21 0.05 -0.04 3.26 3.42 2dgrA20 HIS 171 HB3 -0.04 -0.05 -0.06 -0.04 3.20 3.00 2dgrA20 HIS 171 HD2 -0.03 -0.03 -0.03 -0.04 6.97 6.83 2dgrA20 HIS 171 HE1 -0.07 -0.06 -0.10 -0.04 7.75 7.47 2dgrA20 ILE 172 H 0.03 0.50 -0.54 -0.55 8.25 7.69 2dgrA20 ILE 172 HA 0.03 -0.10 0.43 -0.75 4.18 3.78 2dgrA20 ILE 172 HB 0.00 0.07 0.20 -0.04 1.89 2.13 2dgrA20 ILE 172 HG12 0.01 -0.17 0.11 -0.04 1.49 1.40 2dgrA20 ILE 172 HG13 0.00 0.15 0.18 -0.04 1.21 1.51 2dgrA20 ILE 172 HG23 0.01 -0.05 -0.00 -0.04 0.93 0.85 2dgrA20 ILE 172 HD13 -0.00 -0.06 0.12 -0.04 0.88 0.90 2dgrA20 THR 173 H 0.01 0.34 0.02 -0.55 8.28 8.10 2dgrA20 THR 173 HA 0.01 0.02 0.54 -0.75 4.39 4.21 2dgrA20 THR 173 HB 0.00 -0.06 0.20 -0.04 4.32 4.42 2dgrA20 THR 173 HG23 0.00 -0.02 0.03 -0.04 1.22 1.18 2dgrA20 LEU 174 H 0.02 0.66 -0.68 -0.55 8.37 7.82 2dgrA20 LEU 174 HA 0.01 0.01 0.74 -0.75 4.35 4.36 2dgrA20 LEU 174 HB2 0.04 0.00 -0.31 -0.04 1.64 1.33 2dgrA20 LEU 174 HB3 0.06 0.18 0.03 -0.04 1.64 1.87 2dgrA20 LEU 174 HG 0.02 0.00 -0.04 -0.04 1.64 1.59 2dgrA20 LEU 174 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 2dgrA20 LEU 174 HD23 0.01 -0.03 -0.39 -0.04 0.89 0.43 2dgrA20 ARG 175 H 0.01 0.13 0.12 -0.55 8.46 8.17 2dgrA20 ARG 175 HA -0.00 0.16 0.95 -0.75 4.34 4.70 2dgrA20 ARG 175 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 2dgrA20 ARG 175 HB3 -0.00 0.10 0.01 -0.04 1.80 1.87 2dgrA20 ARG 175 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 2dgrA20 ARG 175 HG3 0.00 -0.02 -0.12 -0.04 1.67 1.50 2dgrA20 ARG 175 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2dgrA20 ARG 175 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2dgrA20 SER 176 H -0.01 0.10 0.18 -0.55 8.46 8.19 2dgrA20 SER 176 HA -0.01 0.20 0.80 -0.75 4.49 4.72 2dgrA20 SER 176 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2dgrA20 SER 176 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.92 2dgrA20 GLY 177 H -0.01 0.08 0.16 -0.55 8.43 8.11 2dgrA20 GLY 177 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 2dgrA20 GLY 177 HA3 -0.01 0.25 0.92 -0.51 4.01 4.67 2dgrA20 PRO 178 HA -0.00 0.03 0.45 -0.51 4.44 4.41 2dgrA20 PRO 178 HB2 -0.00 -0.14 -0.03 -0.04 2.28 2.07 2dgrA20 PRO 178 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2dgrA20 PRO 178 HG2 -0.00 0.09 -0.00 -0.04 2.03 2.07 2dgrA20 PRO 178 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2dgrA20 PRO 178 HD2 -0.00 0.18 0.23 -0.04 3.68 4.04 2dgrA20 PRO 178 HD3 -0.00 0.09 0.18 -0.04 3.65 3.87 2dgrA20 SER 179 H -0.00 -0.06 0.18 -0.55 8.46 8.03 2dgrA20 SER 179 HA -0.00 0.30 0.87 -0.75 4.49 4.91 2dgrA20 SER 179 HB2 -0.00 -0.09 0.10 -0.04 3.95 3.92 2dgrA20 SER 179 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2dgrA20 SER 180 H -0.00 -0.04 0.15 -0.55 8.46 8.03 2dgrA20 SER 180 HA -0.00 0.12 0.40 -0.75 4.49 4.26 2dgrA20 SER 180 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 2dgrA20 SER 180 HB3 -0.00 -0.09 0.14 -0.04 3.93 3.94 2dgrA20 GLY 181 H -0.00 -0.00 -0.16 -0.55 8.43 7.71 2dgrA20 GLY 181 HA2 -0.00 0.30 0.69 -0.51 4.01 4.49 2dgrA20 GLY 181 HA3 -0.00 0.01 0.10 -0.51 4.01 3.61