============================================================================= 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 -5.333 -11.168 1.281 -99.200 -91.000 HIS 40 0.900 0.296 15.799 -4.214 -99.200 -91.000 TYR 42 0.840 2.968 4.420 -8.934 -99.200 -91.000 PHE 54 1.000 -1.836 -1.719 0.528 -99.200 -91.000 HIS 73 0.900 -7.197 3.605 5.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgrA8 GLY 99 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.61 2dgrA8 GLY 99 HA3 -0.00 -0.02 0.10 -0.51 4.01 3.57 2dgrA8 SER 100 H -0.00 0.10 0.05 -0.55 8.46 8.05 2dgrA8 SER 100 HA -0.00 0.18 0.79 -0.75 4.49 4.71 2dgrA8 SER 100 HB2 -0.00 -0.04 0.18 -0.04 3.95 4.05 2dgrA8 SER 100 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2dgrA8 SER 101 H -0.00 0.37 0.10 -0.55 8.46 8.38 2dgrA8 SER 101 HA -0.00 0.03 0.67 -0.75 4.49 4.44 2dgrA8 SER 101 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.84 2dgrA8 SER 101 HB3 -0.00 0.05 -0.19 -0.04 3.93 3.76 2dgrA8 GLY 102 H -0.00 0.07 -0.00 -0.55 8.43 7.95 2dgrA8 GLY 102 HA2 -0.00 -0.07 0.40 -0.51 4.01 3.82 2dgrA8 GLY 102 HA3 -0.00 0.27 0.93 -0.51 4.01 4.71 2dgrA8 SER 103 H -0.00 0.06 0.14 -0.55 8.46 8.12 2dgrA8 SER 103 HA -0.00 0.04 0.40 -0.75 4.49 4.18 2dgrA8 SER 103 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 2dgrA8 SER 103 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 2dgrA8 SER 104 H -0.00 0.13 0.10 -0.55 8.46 8.15 2dgrA8 SER 104 HA -0.00 0.10 0.69 -0.75 4.49 4.52 2dgrA8 SER 104 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2dgrA8 SER 104 HB3 -0.00 0.16 -0.13 -0.04 3.93 3.92 2dgrA8 GLY 105 H -0.00 0.32 0.17 -0.55 8.43 8.37 2dgrA8 GLY 105 HA2 -0.00 0.08 0.42 -0.51 4.01 3.99 2dgrA8 GLY 105 HA3 -0.00 0.02 0.36 -0.51 4.01 3.87 2dgrA8 GLY 106 H -0.00 0.07 0.09 -0.55 8.43 8.05 2dgrA8 GLY 106 HA2 0.00 -0.04 0.43 -0.51 4.01 3.89 2dgrA8 GLY 106 HA3 0.00 0.21 0.77 -0.51 4.01 4.48 2dgrA8 GLN 107 H 0.00 0.05 0.13 -0.55 8.47 8.10 2dgrA8 GLN 107 HA 0.01 0.07 0.49 -0.75 4.36 4.17 2dgrA8 GLN 107 HB2 0.02 -0.03 -0.19 -0.04 2.15 1.90 2dgrA8 GLN 107 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 2dgrA8 GLN 107 HG2 0.00 -0.06 0.05 -0.04 2.40 2.35 2dgrA8 GLN 107 HG3 0.01 0.07 -0.20 -0.04 2.39 2.23 2dgrA8 GLN 107 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.88 2dgrA8 GLN 107 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.64 2dgrA8 THR 108 H 0.02 0.52 0.13 -0.55 8.28 8.40 2dgrA8 THR 108 HA 0.01 0.19 0.87 -0.75 4.39 4.71 2dgrA8 THR 108 HB 0.01 0.06 -0.08 -0.04 4.32 4.27 2dgrA8 THR 108 HG23 0.02 0.06 -0.10 -0.04 1.22 1.16 2dgrA8 THR 109 H 0.02 0.21 0.12 -0.55 8.28 8.08 2dgrA8 THR 109 HA 0.04 0.33 1.08 -0.75 4.39 5.09 2dgrA8 THR 109 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 2dgrA8 THR 109 HG23 0.04 0.04 -0.26 -0.04 1.22 1.01 2dgrA8 ILE 110 H 0.04 0.52 0.24 -0.55 8.25 8.50 2dgrA8 ILE 110 HA 0.03 0.17 0.90 -0.75 4.18 4.53 2dgrA8 ILE 110 HB 0.03 0.01 -0.04 -0.04 1.89 1.85 2dgrA8 ILE 110 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 2dgrA8 ILE 110 HG13 0.04 -0.08 -0.05 -0.04 1.21 1.07 2dgrA8 ILE 110 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 2dgrA8 ILE 110 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 2dgrA8 GLN 111 H 0.03 0.16 0.08 -0.55 8.47 8.20 2dgrA8 GLN 111 HA 0.06 0.28 0.97 -0.75 4.36 4.91 2dgrA8 GLN 111 HB2 0.03 -0.03 0.15 -0.04 2.15 2.25 2dgrA8 GLN 111 HB3 0.03 0.06 -0.07 -0.04 2.02 2.00 2dgrA8 GLN 111 HG2 0.03 -0.03 -0.11 -0.04 2.40 2.24 2dgrA8 GLN 111 HG3 0.02 0.00 -0.07 -0.04 2.39 2.30 2dgrA8 GLN 111 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.83 2dgrA8 GLN 111 HE22 0.03 -0.01 -0.13 -0.04 7.69 7.55 2dgrA8 VAL 112 H 0.09 0.52 0.19 -0.55 8.24 8.49 2dgrA8 VAL 112 HA 0.05 0.01 0.44 -0.75 4.13 3.88 2dgrA8 VAL 112 HB 0.14 -0.02 0.09 -0.04 2.12 2.29 2dgrA8 VAL 112 HG13 0.03 0.01 -0.22 -0.04 0.97 0.74 2dgrA8 VAL 112 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.88 2dgrA8 ARG 113 H 0.05 0.15 0.17 -0.55 8.46 8.27 2dgrA8 ARG 113 HA 0.08 0.22 1.00 -0.75 4.34 4.89 2dgrA8 ARG 113 HB2 0.04 0.03 0.07 -0.04 1.90 2.00 2dgrA8 ARG 113 HB3 0.04 -0.03 0.17 -0.04 1.80 1.94 2dgrA8 ARG 113 HG2 0.05 0.13 0.06 -0.04 1.67 1.87 2dgrA8 ARG 113 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.62 2dgrA8 ARG 113 HD2 0.05 0.01 -0.43 -0.04 3.22 2.80 2dgrA8 ARG 113 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.12 2dgrA8 VAL 114 H 0.12 0.37 0.12 -0.55 8.24 8.30 2dgrA8 VAL 114 HA 0.06 0.24 0.90 -0.75 4.13 4.57 2dgrA8 VAL 114 HB 0.08 0.05 -0.04 -0.04 2.12 2.17 2dgrA8 VAL 114 HG13 0.06 0.02 -0.47 -0.04 0.97 0.55 2dgrA8 VAL 114 HG23 0.31 -0.01 -0.25 -0.04 0.95 0.96 2dgrA8 PRO 115 HA 0.09 0.11 0.53 -0.51 4.44 4.65 2dgrA8 PRO 115 HB2 0.07 -0.11 0.12 -0.04 2.28 2.32 2dgrA8 PRO 115 HB3 0.05 0.12 0.15 -0.04 2.02 2.31 2dgrA8 PRO 115 HG2 0.05 -0.14 0.22 -0.04 2.03 2.13 2dgrA8 PRO 115 HG3 0.04 0.15 0.14 -0.04 2.03 2.33 2dgrA8 PRO 115 HD2 0.05 0.14 0.23 -0.04 3.68 4.06 2dgrA8 PRO 115 HD3 0.05 0.23 0.21 -0.04 3.65 4.09 2dgrA8 TYR 116 H 0.18 0.25 0.28 -0.55 8.29 8.45 2dgrA8 TYR 116 HA 0.04 0.07 0.36 -0.75 4.56 4.28 2dgrA8 TYR 116 HB2 0.01 0.05 0.22 -0.04 3.06 3.30 2dgrA8 TYR 116 HB3 0.01 -0.01 0.06 -0.04 2.98 3.00 2dgrA8 TYR 116 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 2dgrA8 TYR 116 HE2 -0.01 0.08 0.02 -0.04 6.85 6.90 2dgrA8 ARG 117 H 0.15 -0.04 -0.73 -0.55 8.46 7.29 2dgrA8 ARG 117 HA 0.12 0.07 0.42 -0.75 4.34 4.20 2dgrA8 ARG 117 HB2 0.07 -0.04 0.08 -0.04 1.90 1.97 2dgrA8 ARG 117 HB3 0.05 0.08 -0.01 -0.04 1.80 1.88 2dgrA8 ARG 117 HG2 0.08 0.03 0.02 -0.04 1.67 1.76 2dgrA8 ARG 117 HG3 0.09 -0.08 0.02 -0.04 1.67 1.66 2dgrA8 ARG 117 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2dgrA8 ARG 117 HD3 0.04 0.05 0.01 -0.04 3.22 3.28 2dgrA8 VAL 118 H 0.06 0.31 0.06 -0.55 8.24 8.13 2dgrA8 VAL 118 HA 0.02 0.10 0.45 -0.75 4.13 3.95 2dgrA8 VAL 118 HB 0.05 0.01 0.10 -0.04 2.12 2.24 2dgrA8 VAL 118 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 2dgrA8 VAL 118 HG23 0.03 0.01 0.09 -0.04 0.95 1.04 2dgrA8 VAL 119 H 0.03 0.41 -0.41 -0.55 8.24 7.72 2dgrA8 VAL 119 HA 0.23 -0.01 0.23 -0.75 4.13 3.83 2dgrA8 VAL 119 HB -0.29 0.27 0.14 -0.04 2.12 2.20 2dgrA8 VAL 119 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.60 2dgrA8 VAL 119 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 2dgrA8 GLY 120 H -0.10 0.38 -0.14 -0.55 8.43 8.02 2dgrA8 GLY 120 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.75 2dgrA8 GLY 120 HA3 -0.04 0.07 0.27 -0.51 4.01 3.80 2dgrA8 LEU 121 H -0.02 0.23 -0.45 -0.55 8.37 7.58 2dgrA8 LEU 121 HA -0.05 -0.04 0.41 -0.75 4.35 3.92 2dgrA8 LEU 121 HB2 -0.04 0.11 0.12 -0.04 1.64 1.79 2dgrA8 LEU 121 HB3 -0.06 -0.00 0.07 -0.04 1.64 1.61 2dgrA8 LEU 121 HG -0.00 0.16 0.17 -0.04 1.64 1.92 2dgrA8 LEU 121 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2dgrA8 LEU 121 HD23 -0.01 -0.04 -0.00 -0.04 0.89 0.79 2dgrA8 VAL 122 H -0.06 0.67 -0.01 -0.55 8.24 8.30 2dgrA8 VAL 122 HA -0.36 0.03 0.37 -0.75 4.13 3.41 2dgrA8 VAL 122 HB -0.13 -0.01 0.14 -0.04 2.12 2.08 2dgrA8 VAL 122 HG13 -0.29 -0.04 -0.13 -0.04 0.97 0.47 2dgrA8 VAL 122 HG23 -0.03 0.06 -0.04 -0.04 0.95 0.90 2dgrA8 VAL 123 H 0.04 0.61 0.04 -0.55 8.24 8.39 2dgrA8 VAL 123 HA 0.05 -0.10 0.36 -0.75 4.13 3.69 2dgrA8 VAL 123 HB 0.01 0.09 0.08 -0.04 2.12 2.26 2dgrA8 VAL 123 HG13 0.01 -0.04 -0.04 -0.04 0.97 0.86 2dgrA8 VAL 123 HG23 0.20 -0.01 -0.05 -0.04 0.95 1.05 2dgrA8 GLY 124 H -0.04 0.50 -0.33 -0.55 8.43 8.02 2dgrA8 GLY 124 HA2 -0.05 0.17 0.36 -0.51 4.01 3.98 2dgrA8 GLY 124 HA3 -0.05 -0.15 0.62 -0.51 4.01 3.92 2dgrA8 PRO 125 HA -0.02 0.01 0.37 -0.51 4.44 4.29 2dgrA8 PRO 125 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 2dgrA8 PRO 125 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 2dgrA8 PRO 125 HG2 -0.02 0.05 0.08 -0.04 2.03 2.11 2dgrA8 PRO 125 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2dgrA8 PRO 125 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 2dgrA8 PRO 125 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 2dgrA8 LYS 126 H -0.01 0.10 0.19 -0.55 8.42 8.15 2dgrA8 LYS 126 HA -0.01 -0.01 0.33 -0.75 4.32 3.88 2dgrA8 LYS 126 HB2 -0.01 0.01 0.17 -0.04 1.87 2.00 2dgrA8 LYS 126 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 2dgrA8 LYS 126 HG2 -0.01 0.32 -0.21 -0.04 1.46 1.52 2dgrA8 LYS 126 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.34 2dgrA8 LYS 126 HD2 -0.01 -0.29 -0.60 -0.04 1.69 0.75 2dgrA8 LYS 126 HD3 -0.01 0.05 -0.25 -0.04 1.68 1.42 2dgrA8 LYS 126 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2dgrA8 LYS 126 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2dgrA8 GLY 127 H -0.01 0.34 -0.62 -0.55 8.43 7.59 2dgrA8 GLY 127 HA2 -0.01 0.08 0.31 -0.51 4.01 3.88 2dgrA8 GLY 127 HA3 -0.02 0.02 0.43 -0.51 4.01 3.93 2dgrA8 ALA 128 H -0.03 0.10 0.17 -0.55 8.40 8.10 2dgrA8 ALA 128 HA -0.02 0.21 0.88 -0.75 4.34 4.65 2dgrA8 ALA 128 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.35 2dgrA8 THR 129 H -0.05 0.15 0.30 -0.55 8.28 8.13 2dgrA8 THR 129 HA -0.05 0.14 0.76 -0.75 4.39 4.49 2dgrA8 THR 129 HB -0.11 0.40 0.10 -0.04 4.32 4.66 2dgrA8 THR 129 HG23 -0.15 -0.01 -0.01 -0.04 1.22 1.00 2dgrA8 ILE 130 H -0.05 0.41 0.18 -0.55 8.25 8.24 2dgrA8 ILE 130 HA -0.05 0.07 0.39 -0.75 4.18 3.84 2dgrA8 ILE 130 HB -0.03 0.08 -0.12 -0.04 1.89 1.78 2dgrA8 ILE 130 HG12 0.11 0.03 -0.11 -0.04 1.49 1.47 2dgrA8 ILE 130 HG13 -0.02 -0.04 -0.07 -0.04 1.21 1.05 2dgrA8 ILE 130 HG23 0.01 0.08 0.00 -0.04 0.93 0.98 2dgrA8 ILE 130 HD13 -0.18 -0.01 -0.10 -0.04 0.88 0.55 2dgrA8 LYS 131 H -0.03 0.08 -0.52 -0.55 8.42 7.39 2dgrA8 LYS 131 HA -0.05 0.09 0.37 -0.75 4.32 3.98 2dgrA8 LYS 131 HB2 -0.03 0.05 -0.16 -0.04 1.87 1.69 2dgrA8 LYS 131 HB3 -0.03 0.09 -0.14 -0.04 1.79 1.68 2dgrA8 LYS 131 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 2dgrA8 LYS 131 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.37 2dgrA8 LYS 131 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.66 2dgrA8 LYS 131 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 2dgrA8 LYS 131 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.87 2dgrA8 LYS 131 HE3 -0.02 0.09 0.04 -0.04 2.99 3.06 2dgrA8 ARG 132 H -0.04 0.23 -0.44 -0.55 8.46 7.67 2dgrA8 ARG 132 HA -0.04 0.07 0.41 -0.75 4.34 4.02 2dgrA8 ARG 132 HB2 -0.03 0.14 0.17 -0.04 1.90 2.14 2dgrA8 ARG 132 HB3 -0.02 0.10 0.12 -0.04 1.80 1.95 2dgrA8 ARG 132 HG2 -0.02 -0.03 -0.07 -0.04 1.67 1.50 2dgrA8 ARG 132 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.64 2dgrA8 ARG 132 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 2dgrA8 ARG 132 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 2dgrA8 ILE 133 H -0.03 0.40 -0.18 -0.55 8.25 7.90 2dgrA8 ILE 133 HA -0.02 0.02 0.38 -0.75 4.18 3.80 2dgrA8 ILE 133 HB -0.03 0.13 0.07 -0.04 1.89 2.02 2dgrA8 ILE 133 HG12 0.03 -0.03 0.00 -0.04 1.49 1.45 2dgrA8 ILE 133 HG13 0.00 0.15 0.11 -0.04 1.21 1.43 2dgrA8 ILE 133 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2dgrA8 ILE 133 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 2dgrA8 GLN 134 H -0.05 0.41 -0.34 -0.55 8.47 7.95 2dgrA8 GLN 134 HA -0.03 0.03 0.43 -0.75 4.36 4.03 2dgrA8 GLN 134 HB2 -0.07 0.20 0.13 -0.04 2.15 2.37 2dgrA8 GLN 134 HB3 -0.06 -0.01 0.16 -0.04 2.02 2.07 2dgrA8 GLN 134 HG2 -0.06 -0.08 0.20 -0.04 2.40 2.42 2dgrA8 GLN 134 HG3 -0.06 0.30 0.17 -0.04 2.39 2.76 2dgrA8 GLN 134 HE21 -0.32 0.02 0.04 -0.04 6.97 6.67 2dgrA8 GLN 134 HE22 -0.19 0.01 0.10 -0.04 7.69 7.58 2dgrA8 GLN 135 H -0.08 0.36 -0.63 -0.55 8.47 7.58 2dgrA8 GLN 135 HA -0.25 0.09 0.73 -0.75 4.36 4.17 2dgrA8 GLN 135 HB2 -0.09 0.17 0.22 -0.04 2.15 2.41 2dgrA8 GLN 135 HB3 -0.14 -0.05 0.03 -0.04 2.02 1.82 2dgrA8 GLN 135 HG2 -0.07 0.04 -0.04 -0.04 2.40 2.28 2dgrA8 GLN 135 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.29 2dgrA8 GLN 135 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.86 2dgrA8 GLN 135 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.58 2dgrA8 ARG 136 H -0.08 0.57 0.17 -0.55 8.46 8.57 2dgrA8 ARG 136 HA -0.06 0.05 0.43 -0.75 4.34 4.01 2dgrA8 ARG 136 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 2dgrA8 ARG 136 HB3 -0.03 0.03 0.10 -0.04 1.80 1.86 2dgrA8 ARG 136 HG2 -0.03 0.11 0.13 -0.04 1.67 1.84 2dgrA8 ARG 136 HG3 -0.01 -0.00 -0.33 -0.04 1.67 1.28 2dgrA8 ARG 136 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2dgrA8 ARG 136 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2dgrA8 THR 137 H -0.05 0.58 -0.21 -0.55 8.28 8.05 2dgrA8 THR 137 HA 0.05 0.14 0.73 -0.75 4.39 4.55 2dgrA8 THR 137 HB 0.02 0.01 0.01 -0.04 4.32 4.32 2dgrA8 THR 137 HG23 -0.01 -0.04 -0.12 -0.04 1.22 1.00 2dgrA8 HIS 138 H -0.12 0.05 -0.61 -0.55 8.41 7.19 2dgrA8 HIS 138 HA 0.02 0.14 0.42 -0.75 4.63 4.45 2dgrA8 HIS 138 HB2 0.01 0.10 -0.29 -0.04 3.26 3.04 2dgrA8 HIS 138 HB3 0.02 -0.13 0.26 -0.04 3.20 3.31 2dgrA8 HIS 138 HD2 0.02 -0.07 0.05 -0.04 6.97 6.93 2dgrA8 HIS 138 HE1 0.01 -0.06 0.00 -0.04 7.75 7.65 2dgrA8 THR 139 H 0.03 0.42 0.09 -0.55 8.28 8.28 2dgrA8 THR 139 HA 0.10 0.15 0.87 -0.75 4.39 4.76 2dgrA8 THR 139 HB 0.06 0.04 -0.16 -0.04 4.32 4.22 2dgrA8 THR 139 HG23 0.06 0.05 -0.69 -0.04 1.22 0.60 2dgrA8 TYR 140 H 0.18 0.44 0.24 -0.55 8.29 8.61 2dgrA8 TYR 140 HA 0.02 0.10 0.60 -0.75 4.56 4.53 2dgrA8 TYR 140 HB2 0.02 0.01 0.14 -0.04 3.06 3.19 2dgrA8 TYR 140 HB3 0.02 -0.06 0.26 -0.04 2.98 3.16 2dgrA8 TYR 140 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.05 2dgrA8 TYR 140 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.77 2dgrA8 ILE 141 H -0.14 0.28 0.24 -0.55 8.25 8.08 2dgrA8 ILE 141 HA 0.05 0.12 0.66 -0.75 4.18 4.26 2dgrA8 ILE 141 HB -0.04 0.02 0.13 -0.04 1.89 1.97 2dgrA8 ILE 141 HG12 0.02 -0.05 -0.17 -0.04 1.49 1.25 2dgrA8 ILE 141 HG13 -0.00 0.11 -0.15 -0.04 1.21 1.12 2dgrA8 ILE 141 HG23 0.15 0.01 -0.26 -0.04 0.93 0.79 2dgrA8 ILE 141 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 2dgrA8 VAL 142 H 0.08 0.81 0.33 -0.55 8.24 8.90 2dgrA8 VAL 142 HA -0.04 0.08 0.74 -0.75 4.13 4.15 2dgrA8 VAL 142 HB 0.07 -0.02 0.20 -0.04 2.12 2.33 2dgrA8 VAL 142 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.90 2dgrA8 VAL 142 HG23 0.25 -0.02 -0.06 -0.04 0.95 1.07 2dgrA8 THR 143 H -0.05 0.13 0.18 -0.55 8.28 7.99 2dgrA8 THR 143 HA -0.41 0.10 0.71 -0.75 4.39 4.04 2dgrA8 THR 143 HB -0.20 0.07 0.04 -0.04 4.32 4.19 2dgrA8 THR 143 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.18 2dgrA8 PRO 144 HA -0.11 0.06 0.41 -0.51 4.44 4.29 2dgrA8 PRO 144 HB2 -0.11 0.12 0.02 -0.04 2.28 2.28 2dgrA8 PRO 144 HB3 -0.16 0.11 0.22 -0.04 2.02 2.15 2dgrA8 PRO 144 HG2 -0.30 0.10 -0.03 -0.04 2.03 1.76 2dgrA8 PRO 144 HG3 -0.40 -0.19 0.04 -0.04 2.03 1.44 2dgrA8 PRO 144 HD2 -0.69 0.03 0.15 -0.04 3.68 3.13 2dgrA8 PRO 144 HD3 -0.85 0.19 0.07 -0.04 3.65 3.02 2dgrA8 GLY 145 H -0.04 0.07 0.08 -0.55 8.43 7.99 2dgrA8 GLY 145 HA2 -0.03 0.17 0.48 -0.51 4.01 4.12 2dgrA8 GLY 145 HA3 -0.01 -0.05 0.31 -0.51 4.01 3.75 2dgrA8 ARG 146 H 0.01 0.09 0.14 -0.55 8.46 8.15 2dgrA8 ARG 146 HA 0.06 0.21 0.61 -0.75 4.34 4.46 2dgrA8 ARG 146 HB2 0.04 0.04 0.05 -0.04 1.90 1.98 2dgrA8 ARG 146 HB3 0.02 0.04 0.09 -0.04 1.80 1.90 2dgrA8 ARG 146 HG2 0.01 -0.07 0.14 -0.04 1.67 1.71 2dgrA8 ARG 146 HG3 0.02 0.04 -0.03 -0.04 1.67 1.65 2dgrA8 ARG 146 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2dgrA8 ARG 146 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2dgrA8 ASP 147 H 0.02 0.01 -0.03 -0.55 8.40 7.85 2dgrA8 ASP 147 HA 0.01 0.27 0.83 -0.75 4.63 4.98 2dgrA8 ASP 147 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 2dgrA8 ASP 147 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 2dgrA8 LYS 148 H 0.05 0.33 -0.61 -0.55 8.42 7.64 2dgrA8 LYS 148 HA 0.01 0.18 0.79 -0.75 4.32 4.54 2dgrA8 LYS 148 HB2 0.00 -0.06 -0.07 -0.04 1.87 1.70 2dgrA8 LYS 148 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 2dgrA8 LYS 148 HG2 0.01 -0.21 -0.53 -0.04 1.46 0.69 2dgrA8 LYS 148 HG3 -0.00 -0.00 -0.06 -0.04 1.46 1.36 2dgrA8 LYS 148 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 2dgrA8 LYS 148 HD3 0.00 0.31 0.04 -0.04 1.68 1.99 2dgrA8 LYS 148 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.92 2dgrA8 LYS 148 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2dgrA8 GLU 149 H 0.02 0.08 0.10 -0.55 8.60 8.25 2dgrA8 GLU 149 HA 0.06 0.09 0.41 -0.75 4.29 4.10 2dgrA8 GLU 149 HB2 0.03 0.08 -0.01 -0.04 2.09 2.16 2dgrA8 GLU 149 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 2dgrA8 GLU 149 HG2 0.01 -0.09 0.10 -0.04 2.34 2.32 2dgrA8 GLU 149 HG3 0.01 0.03 -0.15 -0.04 2.34 2.19 2dgrA8 PRO 150 HA -0.05 0.07 0.45 -0.51 4.44 4.39 2dgrA8 PRO 150 HB2 0.07 0.22 0.12 -0.04 2.28 2.65 2dgrA8 PRO 150 HB3 0.06 -0.02 0.15 -0.04 2.02 2.16 2dgrA8 PRO 150 HG2 0.09 0.11 0.28 -0.04 2.03 2.48 2dgrA8 PRO 150 HG3 0.19 -0.27 0.28 -0.04 2.03 2.20 2dgrA8 PRO 150 HD2 0.08 0.05 0.23 -0.04 3.68 4.00 2dgrA8 PRO 150 HD3 0.20 0.17 0.26 -0.04 3.65 4.23 2dgrA8 VAL 151 H -0.13 0.24 0.22 -0.55 8.24 8.01 2dgrA8 VAL 151 HA 0.06 0.19 0.84 -0.75 4.13 4.47 2dgrA8 VAL 151 HB -0.02 -0.05 0.01 -0.04 2.12 2.02 2dgrA8 VAL 151 HG13 0.03 0.07 -0.25 -0.04 0.97 0.78 2dgrA8 VAL 151 HG23 0.02 0.04 -0.32 -0.04 0.95 0.65 2dgrA8 PHE 152 H 0.26 0.34 0.13 -0.55 8.34 8.51 2dgrA8 PHE 152 HA -0.00 0.26 0.76 -0.75 4.62 4.88 2dgrA8 PHE 152 HB2 0.00 -0.06 0.07 -0.04 3.15 3.12 2dgrA8 PHE 152 HB3 -0.00 -0.01 -0.11 -0.04 3.06 2.89 2dgrA8 PHE 152 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.06 2dgrA8 PHE 152 HE2 -0.04 -0.03 -0.12 -0.04 7.38 7.15 2dgrA8 PHE 152 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 2dgrA8 ALA 153 H 0.07 0.61 0.26 -0.55 8.40 8.79 2dgrA8 ALA 153 HA 0.08 0.24 0.99 -0.75 4.34 4.90 2dgrA8 ALA 153 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2dgrA8 VAL 154 H 0.08 0.54 0.26 -0.55 8.24 8.57 2dgrA8 VAL 154 HA 0.09 0.19 0.76 -0.75 4.13 4.41 2dgrA8 VAL 154 HB 0.05 -0.05 0.08 -0.04 2.12 2.16 2dgrA8 VAL 154 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 2dgrA8 VAL 154 HG23 0.05 -0.02 -0.22 -0.04 0.95 0.72 2dgrA8 THR 155 H 0.12 0.56 0.23 -0.55 8.28 8.64 2dgrA8 THR 155 HA 0.06 0.22 1.10 -0.75 4.39 5.01 2dgrA8 THR 155 HB 0.15 -0.03 0.20 -0.04 4.32 4.60 2dgrA8 THR 155 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 2dgrA8 GLY 156 H 0.04 0.77 0.42 -0.55 8.43 9.11 2dgrA8 GLY 156 HA2 0.04 -0.00 0.42 -0.51 4.01 3.96 2dgrA8 GLY 156 HA3 0.05 0.17 0.76 -0.51 4.01 4.49 2dgrA8 MET 157 H 0.03 0.22 0.25 -0.55 8.47 8.42 2dgrA8 MET 157 HA 0.01 0.13 0.47 -0.75 4.52 4.37 2dgrA8 MET 157 HB2 0.01 0.02 0.23 -0.04 2.15 2.37 2dgrA8 MET 157 HB3 0.01 -0.04 0.15 -0.04 2.03 2.11 2dgrA8 MET 157 HG2 0.01 -0.00 0.14 -0.04 2.63 2.73 2dgrA8 MET 157 HG3 0.00 0.08 0.08 -0.04 2.56 2.67 2dgrA8 MET 157 HE3 0.00 -0.04 -0.14 -0.04 2.10 1.89 2dgrA8 PRO 158 HA 0.01 0.12 0.42 -0.51 4.44 4.47 2dgrA8 PRO 158 HB2 0.01 0.06 0.08 -0.04 2.28 2.38 2dgrA8 PRO 158 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 2dgrA8 PRO 158 HG2 0.00 0.04 0.00 -0.04 2.03 2.03 2dgrA8 PRO 158 HG3 0.00 0.14 0.07 -0.04 2.03 2.20 2dgrA8 PRO 158 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 2dgrA8 PRO 158 HD3 0.01 0.24 0.22 -0.04 3.65 4.09 2dgrA8 GLU 159 H 0.01 -0.13 -0.71 -0.55 8.60 7.23 2dgrA8 GLU 159 HA 0.01 0.25 0.88 -0.75 4.29 4.68 2dgrA8 GLU 159 HB2 0.00 0.06 0.00 -0.04 2.09 2.12 2dgrA8 GLU 159 HB3 0.00 0.04 -0.09 -0.04 1.99 1.91 2dgrA8 GLU 159 HG2 0.00 -0.08 0.00 -0.04 2.34 2.23 2dgrA8 GLU 159 HG3 0.01 0.05 -0.12 -0.04 2.34 2.24 2dgrA8 ASN 160 H 0.02 -0.10 -0.08 -0.55 8.53 7.82 2dgrA8 ASN 160 HA 0.03 0.18 0.51 -0.75 4.76 4.72 2dgrA8 ASN 160 HB2 0.03 -0.23 0.19 -0.04 2.88 2.83 2dgrA8 ASN 160 HB3 0.05 0.25 -0.05 -0.04 2.79 3.01 2dgrA8 ASN 160 HD21 0.03 -0.14 0.16 -0.04 7.03 7.03 2dgrA8 ASN 160 HD22 -0.01 0.01 0.07 -0.04 7.74 7.77 2dgrA8 VAL 161 H 0.03 0.41 -0.15 -0.55 8.24 7.98 2dgrA8 VAL 161 HA 0.03 0.07 0.23 -0.75 4.13 3.71 2dgrA8 VAL 161 HB 0.03 -0.03 -0.18 -0.04 2.12 1.90 2dgrA8 VAL 161 HG13 0.04 0.06 -0.44 -0.04 0.97 0.60 2dgrA8 VAL 161 HG23 0.02 -0.03 -0.17 -0.04 0.95 0.74 2dgrA8 ASP 162 H 0.01 0.11 -0.57 -0.55 8.40 7.41 2dgrA8 ASP 162 HA 0.00 0.02 0.23 -0.75 4.63 4.13 2dgrA8 ASP 162 HB2 0.01 0.14 -0.02 -0.04 2.71 2.79 2dgrA8 ASP 162 HB3 0.00 0.12 -0.06 -0.04 2.70 2.72 2dgrA8 ARG 163 H 0.00 0.31 -0.57 -0.55 8.46 7.65 2dgrA8 ARG 163 HA -0.01 0.03 0.39 -0.75 4.34 3.99 2dgrA8 ARG 163 HB2 0.00 0.10 0.11 -0.04 1.90 2.07 2dgrA8 ARG 163 HB3 0.00 0.13 0.08 -0.04 1.80 1.97 2dgrA8 ARG 163 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.45 2dgrA8 ARG 163 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 2dgrA8 ARG 163 HD2 0.01 0.07 0.01 -0.04 3.22 3.27 2dgrA8 ARG 163 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2dgrA8 ALA 164 H -0.00 0.39 -0.18 -0.55 8.40 8.06 2dgrA8 ALA 164 HA -0.04 0.01 0.30 -0.75 4.34 3.86 2dgrA8 ALA 164 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 2dgrA8 ARG 165 H -0.02 0.51 -0.40 -0.55 8.46 8.00 2dgrA8 ARG 165 HA -0.04 -0.03 0.31 -0.75 4.34 3.83 2dgrA8 ARG 165 HB2 -0.00 -0.04 0.01 -0.04 1.90 1.82 2dgrA8 ARG 165 HB3 -0.01 0.29 0.09 -0.04 1.80 2.12 2dgrA8 ARG 165 HG2 -0.02 0.01 -0.36 -0.04 1.67 1.25 2dgrA8 ARG 165 HG3 -0.01 -0.08 -0.03 -0.04 1.67 1.51 2dgrA8 ARG 165 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 2dgrA8 ARG 165 HD3 -0.01 0.08 -0.03 -0.04 3.22 3.22 2dgrA8 GLU 166 H -0.04 0.42 -0.22 -0.55 8.60 8.20 2dgrA8 GLU 166 HA -0.06 -0.00 0.40 -0.75 4.29 3.87 2dgrA8 GLU 166 HB2 -0.05 0.23 0.18 -0.04 2.09 2.41 2dgrA8 GLU 166 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.86 2dgrA8 GLU 166 HG2 -0.03 0.08 0.06 -0.04 2.34 2.41 2dgrA8 GLU 166 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.28 2dgrA8 GLU 167 H -0.10 0.43 -0.27 -0.55 8.60 8.12 2dgrA8 GLU 167 HA -0.23 0.04 0.42 -0.75 4.29 3.76 2dgrA8 GLU 167 HB2 -0.11 0.10 0.13 -0.04 2.09 2.17 2dgrA8 GLU 167 HB3 -0.14 -0.04 -0.00 -0.04 1.99 1.77 2dgrA8 GLU 167 HG2 -0.08 -0.03 -0.04 -0.04 2.34 2.14 2dgrA8 GLU 167 HG3 -0.06 0.13 -0.10 -0.04 2.34 2.28 2dgrA8 ILE 168 H -0.16 0.64 -0.03 -0.55 8.25 8.16 2dgrA8 ILE 168 HA -0.07 0.02 0.33 -0.75 4.18 3.70 2dgrA8 ILE 168 HB -0.14 0.06 0.05 -0.04 1.89 1.82 2dgrA8 ILE 168 HG12 -0.31 -0.04 -0.06 -0.04 1.49 1.03 2dgrA8 ILE 168 HG13 -0.14 0.12 0.01 -0.04 1.21 1.16 2dgrA8 ILE 168 HG23 -0.35 -0.02 -0.20 -0.04 0.93 0.32 2dgrA8 ILE 168 HD13 -0.19 -0.03 -0.17 -0.04 0.88 0.45 2dgrA8 GLU 169 H -0.13 0.61 -0.20 -0.55 8.60 8.34 2dgrA8 GLU 169 HA -0.05 -0.00 0.40 -0.75 4.29 3.89 2dgrA8 GLU 169 HB2 -0.07 0.09 0.14 -0.04 2.09 2.21 2dgrA8 GLU 169 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 2dgrA8 GLU 169 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2dgrA8 GLU 169 HG3 -0.04 0.04 0.03 -0.04 2.34 2.34 2dgrA8 ALA 170 H -0.17 0.58 -0.15 -0.55 8.40 8.12 2dgrA8 ALA 170 HA -0.07 -0.04 0.36 -0.75 4.34 3.83 2dgrA8 ALA 170 HB3 -0.16 0.05 0.12 -0.04 1.41 1.37 2dgrA8 HIS 171 H -0.46 0.43 -0.27 -0.55 8.41 7.57 2dgrA8 HIS 171 HA -0.03 -0.03 0.19 -0.75 4.63 4.01 2dgrA8 HIS 171 HB2 -0.07 0.15 0.01 -0.04 3.26 3.31 2dgrA8 HIS 171 HB3 -0.05 -0.05 -0.06 -0.04 3.20 3.00 2dgrA8 HIS 171 HD2 -0.04 -0.04 -0.03 -0.04 6.97 6.81 2dgrA8 HIS 171 HE1 -0.11 -0.12 -0.19 -0.04 7.75 7.29 2dgrA8 ILE 172 H 0.03 0.36 -0.57 -0.55 8.25 7.52 2dgrA8 ILE 172 HA 0.03 -0.12 0.38 -0.75 4.18 3.71 2dgrA8 ILE 172 HB 0.00 0.12 0.18 -0.04 1.89 2.14 2dgrA8 ILE 172 HG12 0.03 -0.18 0.12 -0.04 1.49 1.42 2dgrA8 ILE 172 HG13 0.01 0.13 0.18 -0.04 1.21 1.49 2dgrA8 ILE 172 HG23 0.02 -0.05 -0.02 -0.04 0.93 0.83 2dgrA8 ILE 172 HD13 0.00 -0.03 0.11 -0.04 0.88 0.92 2dgrA8 THR 173 H 0.00 0.48 -0.08 -0.55 8.28 8.14 2dgrA8 THR 173 HA 0.01 0.05 0.85 -0.75 4.39 4.54 2dgrA8 THR 173 HB -0.01 0.04 0.23 -0.04 4.32 4.54 2dgrA8 THR 173 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 2dgrA8 LEU 174 H 0.02 0.31 0.09 -0.55 8.37 8.24 2dgrA8 LEU 174 HA 0.01 -0.05 0.45 -0.75 4.35 4.00 2dgrA8 LEU 174 HB2 0.03 0.23 -0.28 -0.04 1.64 1.58 2dgrA8 LEU 174 HB3 0.04 0.10 -0.06 -0.04 1.64 1.68 2dgrA8 LEU 174 HG 0.02 -0.07 -0.24 -0.04 1.64 1.30 2dgrA8 LEU 174 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2dgrA8 LEU 174 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2dgrA8 ARG 175 H 0.01 0.14 0.06 -0.55 8.46 8.11 2dgrA8 ARG 175 HA 0.01 0.20 0.82 -0.75 4.34 4.60 2dgrA8 ARG 175 HB2 0.00 0.01 0.13 -0.04 1.90 2.01 2dgrA8 ARG 175 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 2dgrA8 ARG 175 HG2 0.00 -0.03 0.12 -0.04 1.67 1.73 2dgrA8 ARG 175 HG3 0.00 0.01 0.19 -0.04 1.67 1.84 2dgrA8 ARG 175 HD2 0.00 0.00 0.06 -0.04 3.22 3.24 2dgrA8 ARG 175 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 2dgrA8 SER 176 H 0.00 0.45 -0.06 -0.55 8.46 8.31 2dgrA8 SER 176 HA -0.00 0.05 0.59 -0.75 4.49 4.37 2dgrA8 SER 176 HB2 0.00 0.09 -0.12 -0.04 3.95 3.88 2dgrA8 SER 176 HB3 0.00 0.01 -0.11 -0.04 3.93 3.79 2dgrA8 GLY 177 H -0.01 0.16 0.08 -0.55 8.43 8.11 2dgrA8 GLY 177 HA2 -0.02 0.06 0.37 -0.51 4.01 3.92 2dgrA8 GLY 177 HA3 -0.01 0.17 0.66 -0.51 4.01 4.32 2dgrA8 PRO 178 HA -0.01 0.09 0.37 -0.51 4.44 4.39 2dgrA8 PRO 178 HB2 -0.01 0.01 0.05 -0.04 2.28 2.30 2dgrA8 PRO 178 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2dgrA8 PRO 178 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.00 2dgrA8 PRO 178 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2dgrA8 PRO 178 HD2 -0.02 0.15 0.22 -0.04 3.68 3.99 2dgrA8 PRO 178 HD3 -0.02 0.13 0.16 -0.04 3.65 3.88 2dgrA8 SER 179 H -0.01 -0.01 -0.83 -0.55 8.46 7.06 2dgrA8 SER 179 HA 0.00 -0.06 0.29 -0.75 4.49 3.96 2dgrA8 SER 179 HB2 0.00 0.05 -0.05 -0.04 3.95 3.91 2dgrA8 SER 179 HB3 0.00 0.08 -0.11 -0.04 3.93 3.86 2dgrA8 SER 180 H 0.00 0.03 0.18 -0.55 8.46 8.12 2dgrA8 SER 180 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 2dgrA8 SER 180 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2dgrA8 SER 180 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2dgrA8 GLY 181 H 0.00 0.07 0.12 -0.55 8.43 8.07 2dgrA8 GLY 181 HA2 0.00 -0.03 0.20 -0.51 4.01 3.68 2dgrA8 GLY 181 HA3 0.00 0.17 0.64 -0.51 4.01 4.31