============================================================================= 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 -5.436 -11.032 1.240 -99.200 -91.000 HIS 40 0.900 0.042 15.801 -3.907 -99.200 -91.000 TYR 42 0.840 3.308 4.295 -8.905 -99.200 -91.000 PHE 54 1.000 -2.073 -1.681 0.610 -99.200 -91.000 HIS 73 0.900 -7.961 3.369 5.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgrA3 GLY 99 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2dgrA3 GLY 99 HA3 0.00 -0.03 0.11 -0.51 4.01 3.58 2dgrA3 SER 100 H 0.00 0.09 0.04 -0.55 8.46 8.05 2dgrA3 SER 100 HA 0.00 0.15 0.74 -0.75 4.49 4.63 2dgrA3 SER 100 HB2 0.00 -0.04 0.20 -0.04 3.95 4.08 2dgrA3 SER 100 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2dgrA3 SER 101 H 0.00 0.31 0.19 -0.55 8.46 8.41 2dgrA3 SER 101 HA 0.00 0.16 0.90 -0.75 4.49 4.79 2dgrA3 SER 101 HB2 0.00 0.07 0.03 -0.04 3.95 4.00 2dgrA3 SER 101 HB3 0.00 -0.07 0.00 -0.04 3.93 3.82 2dgrA3 GLY 102 H 0.00 0.06 0.03 -0.55 8.43 7.99 2dgrA3 GLY 102 HA2 0.00 -0.11 0.39 -0.51 4.01 3.78 2dgrA3 GLY 102 HA3 0.00 0.29 0.90 -0.51 4.01 4.70 2dgrA3 SER 103 H 0.00 -0.06 0.18 -0.55 8.46 8.03 2dgrA3 SER 103 HA 0.00 0.27 0.90 -0.75 4.49 4.91 2dgrA3 SER 103 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2dgrA3 SER 103 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 2dgrA3 SER 104 H 0.01 -0.13 0.14 -0.55 8.46 7.93 2dgrA3 SER 104 HA 0.00 0.13 0.55 -0.75 4.49 4.42 2dgrA3 SER 104 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2dgrA3 SER 104 HB3 0.01 0.02 -0.05 -0.04 3.93 3.86 2dgrA3 GLY 105 H 0.00 0.12 0.14 -0.55 8.43 8.15 2dgrA3 GLY 105 HA2 0.00 0.09 0.34 -0.51 4.01 3.93 2dgrA3 GLY 105 HA3 0.00 -0.02 0.34 -0.51 4.01 3.83 2dgrA3 GLY 106 H 0.00 0.03 -0.43 -0.55 8.43 7.49 2dgrA3 GLY 106 HA2 0.00 0.13 0.39 -0.51 4.01 4.03 2dgrA3 GLY 106 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 2dgrA3 GLN 107 H 0.01 0.10 0.07 -0.55 8.47 8.10 2dgrA3 GLN 107 HA 0.01 0.14 0.71 -0.75 4.36 4.46 2dgrA3 GLN 107 HB2 0.02 -0.06 -0.09 -0.04 2.15 1.99 2dgrA3 GLN 107 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 2dgrA3 GLN 107 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.28 2dgrA3 GLN 107 HG3 0.02 0.04 -0.28 -0.04 2.39 2.13 2dgrA3 GLN 107 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 2dgrA3 GLN 107 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 2dgrA3 THR 108 H 0.02 0.45 0.04 -0.55 8.28 8.24 2dgrA3 THR 108 HA 0.02 0.16 0.90 -0.75 4.39 4.71 2dgrA3 THR 108 HB 0.01 -0.01 -0.11 -0.04 4.32 4.17 2dgrA3 THR 108 HG23 0.02 0.05 -0.11 -0.04 1.22 1.15 2dgrA3 THR 109 H 0.02 0.18 0.12 -0.55 8.28 8.06 2dgrA3 THR 109 HA 0.04 0.34 1.16 -0.75 4.39 5.17 2dgrA3 THR 109 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 2dgrA3 THR 109 HG23 0.05 0.07 -0.27 -0.04 1.22 1.03 2dgrA3 ILE 110 H 0.04 0.48 0.24 -0.55 8.25 8.46 2dgrA3 ILE 110 HA 0.03 0.16 0.86 -0.75 4.18 4.47 2dgrA3 ILE 110 HB 0.03 0.02 -0.02 -0.04 1.89 1.87 2dgrA3 ILE 110 HG12 0.03 0.03 -0.01 -0.04 1.49 1.50 2dgrA3 ILE 110 HG13 0.04 -0.06 -0.12 -0.04 1.21 1.02 2dgrA3 ILE 110 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2dgrA3 ILE 110 HD13 0.03 0.00 -0.22 -0.04 0.88 0.65 2dgrA3 GLN 111 H 0.03 0.17 0.10 -0.55 8.47 8.22 2dgrA3 GLN 111 HA 0.04 0.20 0.94 -0.75 4.36 4.78 2dgrA3 GLN 111 HB2 0.02 -0.03 0.12 -0.04 2.15 2.21 2dgrA3 GLN 111 HB3 0.02 0.06 -0.11 -0.04 2.02 1.94 2dgrA3 GLN 111 HG2 0.01 -0.00 -0.08 -0.04 2.40 2.29 2dgrA3 GLN 111 HG3 0.02 0.03 -0.15 -0.04 2.39 2.25 2dgrA3 GLN 111 HE21 0.02 0.37 0.00 -0.04 6.97 7.32 2dgrA3 GLN 111 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2dgrA3 VAL 112 H 0.08 0.75 0.24 -0.55 8.24 8.76 2dgrA3 VAL 112 HA 0.05 0.06 0.55 -0.75 4.13 4.04 2dgrA3 VAL 112 HB 0.17 -0.01 0.14 -0.04 2.12 2.39 2dgrA3 VAL 112 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 2dgrA3 VAL 112 HG23 0.06 0.01 -0.03 -0.04 0.95 0.94 2dgrA3 ARG 113 H 0.05 0.17 0.16 -0.55 8.46 8.28 2dgrA3 ARG 113 HA 0.02 0.21 1.00 -0.75 4.34 4.82 2dgrA3 ARG 113 HB2 0.02 0.02 0.03 -0.04 1.90 1.93 2dgrA3 ARG 113 HB3 0.03 -0.02 0.15 -0.04 1.80 1.91 2dgrA3 ARG 113 HG2 0.01 0.07 0.02 -0.04 1.67 1.72 2dgrA3 ARG 113 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 2dgrA3 ARG 113 HD2 0.02 -0.04 -0.26 -0.04 3.22 2.91 2dgrA3 ARG 113 HD3 0.02 0.11 -0.27 -0.04 3.22 3.04 2dgrA3 VAL 114 H 0.02 0.50 0.21 -0.55 8.24 8.43 2dgrA3 VAL 114 HA 0.06 0.20 0.83 -0.75 4.13 4.46 2dgrA3 VAL 114 HB 0.10 0.03 -0.03 -0.04 2.12 2.19 2dgrA3 VAL 114 HG13 0.17 -0.02 -0.54 -0.04 0.97 0.54 2dgrA3 VAL 114 HG23 0.16 0.00 -0.28 -0.04 0.95 0.80 2dgrA3 PRO 115 HA 0.05 0.10 0.54 -0.51 4.44 4.62 2dgrA3 PRO 115 HB2 0.05 -0.11 0.11 -0.04 2.28 2.29 2dgrA3 PRO 115 HB3 0.04 0.12 0.15 -0.04 2.02 2.29 2dgrA3 PRO 115 HG2 0.05 -0.13 0.22 -0.04 2.03 2.12 2dgrA3 PRO 115 HG3 0.04 0.15 0.14 -0.04 2.03 2.32 2dgrA3 PRO 115 HD2 0.06 0.15 0.24 -0.04 3.68 4.08 2dgrA3 PRO 115 HD3 0.04 0.21 0.20 -0.04 3.65 4.07 2dgrA3 TYR 116 H 0.14 0.24 0.28 -0.55 8.29 8.40 2dgrA3 TYR 116 HA -0.03 0.08 0.38 -0.75 4.56 4.23 2dgrA3 TYR 116 HB2 -0.03 0.05 0.23 -0.04 3.06 3.27 2dgrA3 TYR 116 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.98 2dgrA3 TYR 116 HD2 -0.03 0.00 -0.02 -0.04 7.15 7.06 2dgrA3 TYR 116 HE2 -0.03 0.08 0.02 -0.04 6.85 6.87 2dgrA3 ARG 117 H 0.12 -0.00 -0.59 -0.55 8.46 7.43 2dgrA3 ARG 117 HA 0.07 0.07 0.41 -0.75 4.34 4.13 2dgrA3 ARG 117 HB2 0.07 -0.02 0.08 -0.04 1.90 1.99 2dgrA3 ARG 117 HB3 0.05 -0.01 0.07 -0.04 1.80 1.87 2dgrA3 ARG 117 HG2 0.03 0.03 -0.00 -0.04 1.67 1.69 2dgrA3 ARG 117 HG3 0.03 0.04 -0.14 -0.04 1.67 1.56 2dgrA3 ARG 117 HD2 0.03 0.02 0.02 -0.04 3.22 3.26 2dgrA3 ARG 117 HD3 0.06 -0.02 0.08 -0.04 3.22 3.29 2dgrA3 VAL 118 H 0.03 0.34 0.01 -0.55 8.24 8.07 2dgrA3 VAL 118 HA 0.02 0.09 0.47 -0.75 4.13 3.95 2dgrA3 VAL 118 HB 0.05 0.04 0.09 -0.04 2.12 2.27 2dgrA3 VAL 118 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2dgrA3 VAL 118 HG23 0.05 0.01 0.07 -0.04 0.95 1.03 2dgrA3 VAL 119 H -0.02 0.42 -0.37 -0.55 8.24 7.72 2dgrA3 VAL 119 HA 0.21 0.00 0.23 -0.75 4.13 3.82 2dgrA3 VAL 119 HB -0.39 0.26 0.16 -0.04 2.12 2.11 2dgrA3 VAL 119 HG13 -0.24 0.00 -0.18 -0.04 0.97 0.51 2dgrA3 VAL 119 HG23 -0.18 -0.00 -0.24 -0.04 0.95 0.49 2dgrA3 GLY 120 H -0.16 0.41 -0.15 -0.55 8.43 7.97 2dgrA3 GLY 120 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.76 2dgrA3 GLY 120 HA3 -0.08 0.08 0.28 -0.51 4.01 3.78 2dgrA3 LEU 121 H -0.03 0.24 -0.39 -0.55 8.37 7.64 2dgrA3 LEU 121 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 2dgrA3 LEU 121 HB2 -0.01 0.10 0.12 -0.04 1.64 1.81 2dgrA3 LEU 121 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 2dgrA3 LEU 121 HG -0.00 0.20 0.20 -0.04 1.64 2.00 2dgrA3 LEU 121 HD13 0.03 -0.02 0.01 -0.04 0.93 0.90 2dgrA3 LEU 121 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 2dgrA3 VAL 122 H -0.10 0.68 -0.04 -0.55 8.24 8.23 2dgrA3 VAL 122 HA -0.64 0.02 0.35 -0.75 4.13 3.11 2dgrA3 VAL 122 HB -0.19 0.03 0.10 -0.04 2.12 2.02 2dgrA3 VAL 122 HG13 -0.59 -0.04 -0.13 -0.04 0.97 0.17 2dgrA3 VAL 122 HG23 -0.27 0.05 -0.03 -0.04 0.95 0.66 2dgrA3 VAL 123 H -0.05 0.77 0.01 -0.55 8.24 8.42 2dgrA3 VAL 123 HA -0.09 -0.10 0.39 -0.75 4.13 3.59 2dgrA3 VAL 123 HB -0.02 0.08 0.15 -0.04 2.12 2.29 2dgrA3 VAL 123 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.90 2dgrA3 VAL 123 HG23 0.15 -0.03 -0.06 -0.04 0.95 0.97 2dgrA3 GLY 124 H -0.05 0.59 -0.13 -0.55 8.43 8.30 2dgrA3 GLY 124 HA2 -0.04 0.18 0.35 -0.51 4.01 4.00 2dgrA3 GLY 124 HA3 -0.04 -0.11 0.69 -0.51 4.01 4.03 2dgrA3 PRO 125 HA -0.01 0.02 0.36 -0.51 4.44 4.30 2dgrA3 PRO 125 HB2 -0.01 0.05 0.13 -0.04 2.28 2.41 2dgrA3 PRO 125 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2dgrA3 PRO 125 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2dgrA3 PRO 125 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2dgrA3 PRO 125 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2dgrA3 PRO 125 HD3 -0.02 0.18 0.20 -0.04 3.65 3.98 2dgrA3 LYS 126 H -0.01 0.12 0.26 -0.55 8.42 8.23 2dgrA3 LYS 126 HA -0.01 -0.01 0.34 -0.75 4.32 3.88 2dgrA3 LYS 126 HB2 -0.01 0.09 -0.34 -0.04 1.87 1.57 2dgrA3 LYS 126 HB3 -0.01 0.02 0.22 -0.04 1.79 1.99 2dgrA3 LYS 126 HG2 -0.00 -0.00 0.06 -0.04 1.46 1.48 2dgrA3 LYS 126 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.33 2dgrA3 LYS 126 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2dgrA3 LYS 126 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 2dgrA3 LYS 126 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2dgrA3 LYS 126 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2dgrA3 GLY 127 H -0.02 0.42 -0.38 -0.55 8.43 7.90 2dgrA3 GLY 127 HA2 -0.03 0.07 0.27 -0.51 4.01 3.80 2dgrA3 GLY 127 HA3 -0.02 0.03 0.39 -0.51 4.01 3.90 2dgrA3 ALA 128 H -0.04 0.16 0.13 -0.55 8.40 8.10 2dgrA3 ALA 128 HA -0.03 0.22 0.89 -0.75 4.34 4.67 2dgrA3 ALA 128 HB3 -0.02 0.06 -0.03 -0.04 1.41 1.38 2dgrA3 THR 129 H -0.05 0.21 0.33 -0.55 8.28 8.22 2dgrA3 THR 129 HA -0.03 0.13 0.76 -0.75 4.39 4.49 2dgrA3 THR 129 HB -0.10 0.42 0.04 -0.04 4.32 4.65 2dgrA3 THR 129 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.15 2dgrA3 ILE 130 H -0.10 0.42 0.21 -0.55 8.25 8.23 2dgrA3 ILE 130 HA -0.19 0.07 0.37 -0.75 4.18 3.67 2dgrA3 ILE 130 HB -0.23 0.06 -0.08 -0.04 1.89 1.59 2dgrA3 ILE 130 HG12 -0.16 0.02 -0.12 -0.04 1.49 1.19 2dgrA3 ILE 130 HG13 -0.17 -0.02 -0.20 -0.04 1.21 0.79 2dgrA3 ILE 130 HG23 -0.07 0.06 0.04 -0.04 0.93 0.92 2dgrA3 ILE 130 HD13 -0.54 -0.01 -0.08 -0.04 0.88 0.21 2dgrA3 LYS 131 H -0.07 0.10 -0.56 -0.55 8.42 7.33 2dgrA3 LYS 131 HA -0.07 0.08 0.39 -0.75 4.32 3.98 2dgrA3 LYS 131 HB2 -0.04 0.07 -0.11 -0.04 1.87 1.75 2dgrA3 LYS 131 HB3 -0.04 0.01 -0.10 -0.04 1.79 1.62 2dgrA3 LYS 131 HG2 -0.02 0.09 0.00 -0.04 1.46 1.49 2dgrA3 LYS 131 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.35 2dgrA3 LYS 131 HD2 -0.06 -0.11 -0.17 -0.04 1.69 1.31 2dgrA3 LYS 131 HD3 -0.04 0.02 -0.33 -0.04 1.68 1.28 2dgrA3 LYS 131 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.87 2dgrA3 LYS 131 HE3 -0.03 -0.08 0.01 -0.04 2.99 2.85 2dgrA3 ARG 132 H -0.05 0.26 -0.34 -0.55 8.46 7.78 2dgrA3 ARG 132 HA -0.04 0.03 0.37 -0.75 4.34 3.94 2dgrA3 ARG 132 HB2 -0.03 0.22 0.18 -0.04 1.90 2.22 2dgrA3 ARG 132 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 2dgrA3 ARG 132 HG2 -0.03 -0.06 0.07 -0.04 1.67 1.62 2dgrA3 ARG 132 HG3 -0.03 0.21 0.16 -0.04 1.67 1.97 2dgrA3 ARG 132 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 2dgrA3 ARG 132 HD3 -0.01 0.01 0.08 -0.04 3.22 3.26 2dgrA3 ILE 133 H -0.06 0.37 -0.32 -0.55 8.25 7.69 2dgrA3 ILE 133 HA -0.04 0.02 0.35 -0.75 4.18 3.76 2dgrA3 ILE 133 HB -0.10 0.17 0.06 -0.04 1.89 1.99 2dgrA3 ILE 133 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 2dgrA3 ILE 133 HG13 -0.04 0.17 0.07 -0.04 1.21 1.38 2dgrA3 ILE 133 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2dgrA3 ILE 133 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.65 2dgrA3 GLN 134 H -0.07 0.39 -0.25 -0.55 8.47 7.99 2dgrA3 GLN 134 HA -0.04 0.03 0.43 -0.75 4.36 4.02 2dgrA3 GLN 134 HB2 -0.05 0.23 0.20 -0.04 2.15 2.49 2dgrA3 GLN 134 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 2dgrA3 GLN 134 HG2 -0.08 -0.09 0.23 -0.04 2.40 2.42 2dgrA3 GLN 134 HG3 -0.09 0.21 0.17 -0.04 2.39 2.64 2dgrA3 GLN 134 HE21 -0.10 0.03 -0.17 -0.04 6.97 6.69 2dgrA3 GLN 134 HE22 -0.11 -0.01 0.01 -0.04 7.69 7.54 2dgrA3 GLN 135 H -0.09 0.39 -0.38 -0.55 8.47 7.85 2dgrA3 GLN 135 HA -0.29 0.06 0.61 -0.75 4.36 3.99 2dgrA3 GLN 135 HB2 -0.10 0.14 0.20 -0.04 2.15 2.34 2dgrA3 GLN 135 HB3 -0.17 -0.03 0.01 -0.04 2.02 1.80 2dgrA3 GLN 135 HG2 -0.07 0.06 0.00 -0.04 2.40 2.36 2dgrA3 GLN 135 HG3 -0.06 -0.02 0.00 -0.04 2.39 2.28 2dgrA3 GLN 135 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2dgrA3 GLN 135 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2dgrA3 ARG 136 H -0.10 0.67 0.15 -0.55 8.46 8.63 2dgrA3 ARG 136 HA -0.05 0.01 0.38 -0.75 4.34 3.92 2dgrA3 ARG 136 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 2dgrA3 ARG 136 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.69 2dgrA3 ARG 136 HG2 -0.04 0.01 0.04 -0.04 1.67 1.64 2dgrA3 ARG 136 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.54 2dgrA3 ARG 136 HD2 -0.01 0.02 0.06 -0.04 3.22 3.25 2dgrA3 ARG 136 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2dgrA3 THR 137 H -0.06 0.52 -0.43 -0.55 8.28 7.77 2dgrA3 THR 137 HA 0.06 0.13 0.80 -0.75 4.39 4.63 2dgrA3 THR 137 HB 0.03 -0.00 0.04 -0.04 4.32 4.35 2dgrA3 THR 137 HG23 -0.00 -0.04 -0.13 -0.04 1.22 1.01 2dgrA3 HIS 138 H -0.14 0.07 -0.42 -0.55 8.41 7.38 2dgrA3 HIS 138 HA 0.02 0.05 0.48 -0.75 4.63 4.43 2dgrA3 HIS 138 HB2 0.01 0.10 -0.12 -0.04 3.26 3.21 2dgrA3 HIS 138 HB3 0.02 -0.12 0.25 -0.04 3.20 3.29 2dgrA3 HIS 138 HD2 0.01 -0.07 0.06 -0.04 6.97 6.92 2dgrA3 HIS 138 HE1 0.00 -0.07 -0.01 -0.04 7.75 7.63 2dgrA3 THR 139 H 0.03 0.51 0.13 -0.55 8.28 8.40 2dgrA3 THR 139 HA 0.09 0.15 0.90 -0.75 4.39 4.78 2dgrA3 THR 139 HB 0.05 0.01 -0.18 -0.04 4.32 4.16 2dgrA3 THR 139 HG23 0.05 0.07 -0.63 -0.04 1.22 0.67 2dgrA3 TYR 140 H 0.17 0.47 0.24 -0.55 8.29 8.63 2dgrA3 TYR 140 HA 0.01 0.09 0.59 -0.75 4.56 4.49 2dgrA3 TYR 140 HB2 0.02 0.01 0.13 -0.04 3.06 3.17 2dgrA3 TYR 140 HB3 0.02 -0.07 0.27 -0.04 2.98 3.16 2dgrA3 TYR 140 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.08 2dgrA3 TYR 140 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 2dgrA3 ILE 141 H -0.14 0.28 0.24 -0.55 8.25 8.08 2dgrA3 ILE 141 HA -0.06 0.15 0.67 -0.75 4.18 4.19 2dgrA3 ILE 141 HB -0.13 0.01 0.13 -0.04 1.89 1.86 2dgrA3 ILE 141 HG12 -0.05 -0.04 -0.19 -0.04 1.49 1.16 2dgrA3 ILE 141 HG13 -0.05 0.13 -0.15 -0.04 1.21 1.10 2dgrA3 ILE 141 HG23 -0.09 0.00 -0.27 -0.04 0.93 0.54 2dgrA3 ILE 141 HD13 -0.11 -0.00 -0.12 -0.04 0.88 0.61 2dgrA3 VAL 142 H -0.06 0.84 0.32 -0.55 8.24 8.80 2dgrA3 VAL 142 HA -0.19 0.08 0.79 -0.75 4.13 4.06 2dgrA3 VAL 142 HB -0.00 -0.01 0.21 -0.04 2.12 2.27 2dgrA3 VAL 142 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 2dgrA3 VAL 142 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.78 2dgrA3 THR 143 H -0.02 0.13 0.16 -0.55 8.28 8.00 2dgrA3 THR 143 HA 0.12 0.07 0.55 -0.75 4.39 4.37 2dgrA3 THR 143 HB 0.04 0.07 0.05 -0.04 4.32 4.44 2dgrA3 THR 143 HG23 0.16 -0.01 -0.02 -0.04 1.22 1.31 2dgrA3 PRO 144 HA -0.07 0.03 0.44 -0.51 4.44 4.33 2dgrA3 PRO 144 HB2 -0.10 0.13 0.04 -0.04 2.28 2.31 2dgrA3 PRO 144 HB3 -0.16 0.12 0.28 -0.04 2.02 2.22 2dgrA3 PRO 144 HG2 -0.26 0.05 -0.00 -0.04 2.03 1.78 2dgrA3 PRO 144 HG3 -0.49 -0.20 0.10 -0.04 2.03 1.40 2dgrA3 PRO 144 HD2 -0.34 -0.00 0.17 -0.04 3.68 3.46 2dgrA3 PRO 144 HD3 -0.57 0.26 0.18 -0.04 3.65 3.49 2dgrA3 GLY 145 H -0.03 0.06 0.10 -0.55 8.43 8.01 2dgrA3 GLY 145 HA2 -0.01 0.17 0.50 -0.51 4.01 4.16 2dgrA3 GLY 145 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 2dgrA3 ARG 146 H 0.01 0.11 0.14 -0.55 8.46 8.17 2dgrA3 ARG 146 HA 0.06 0.19 0.55 -0.75 4.34 4.39 2dgrA3 ARG 146 HB2 0.03 0.03 0.06 -0.04 1.90 1.99 2dgrA3 ARG 146 HB3 0.02 0.03 0.10 -0.04 1.80 1.92 2dgrA3 ARG 146 HG2 0.01 -0.03 0.11 -0.04 1.67 1.72 2dgrA3 ARG 146 HG3 0.01 0.01 -0.04 -0.04 1.67 1.61 2dgrA3 ARG 146 HD2 0.01 0.00 -0.01 -0.04 3.22 3.17 2dgrA3 ARG 146 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2dgrA3 ASP 147 H 0.01 0.01 -0.10 -0.55 8.40 7.77 2dgrA3 ASP 147 HA -0.02 0.26 0.82 -0.75 4.63 4.94 2dgrA3 ASP 147 HB2 -0.01 -0.00 0.01 -0.04 2.71 2.66 2dgrA3 ASP 147 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75 2dgrA3 LYS 148 H 0.02 0.37 -0.58 -0.55 8.42 7.68 2dgrA3 LYS 148 HA -0.01 0.15 0.78 -0.75 4.32 4.48 2dgrA3 LYS 148 HB2 -0.01 -0.08 -0.04 -0.04 1.87 1.70 2dgrA3 LYS 148 HB3 -0.02 0.05 0.07 -0.04 1.79 1.86 2dgrA3 LYS 148 HG2 -0.01 -0.01 -0.59 -0.04 1.46 0.81 2dgrA3 LYS 148 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.30 2dgrA3 LYS 148 HD2 -0.01 0.03 0.12 -0.04 1.69 1.78 2dgrA3 LYS 148 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2dgrA3 LYS 148 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dgrA3 LYS 148 HE3 -0.01 0.02 0.04 -0.04 2.99 2.99 2dgrA3 GLU 149 H -0.01 0.07 0.10 -0.55 8.60 8.22 2dgrA3 GLU 149 HA 0.01 0.08 0.39 -0.75 4.29 4.01 2dgrA3 GLU 149 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 2dgrA3 GLU 149 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 2dgrA3 GLU 149 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.07 2dgrA3 GLU 149 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.24 2dgrA3 PRO 150 HA -0.13 0.09 0.46 -0.51 4.44 4.35 2dgrA3 PRO 150 HB2 -0.05 0.21 0.10 -0.04 2.28 2.50 2dgrA3 PRO 150 HB3 0.08 -0.03 0.16 -0.04 2.02 2.19 2dgrA3 PRO 150 HG2 0.03 0.14 0.29 -0.04 2.03 2.46 2dgrA3 PRO 150 HG3 0.15 -0.27 0.29 -0.04 2.03 2.15 2dgrA3 PRO 150 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 2dgrA3 PRO 150 HD3 0.11 0.15 0.25 -0.04 3.65 4.12 2dgrA3 VAL 151 H -0.25 0.32 0.30 -0.55 8.24 8.06 2dgrA3 VAL 151 HA -0.11 0.15 0.86 -0.75 4.13 4.27 2dgrA3 VAL 151 HB -0.07 -0.04 -0.03 -0.04 2.12 1.94 2dgrA3 VAL 151 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.64 2dgrA3 VAL 151 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.56 2dgrA3 PHE 152 H 0.05 0.38 0.12 -0.55 8.34 8.35 2dgrA3 PHE 152 HA -0.03 0.29 0.91 -0.75 4.62 5.03 2dgrA3 PHE 152 HB2 -0.03 -0.06 0.06 -0.04 3.15 3.08 2dgrA3 PHE 152 HB3 -0.04 0.01 -0.14 -0.04 3.06 2.84 2dgrA3 PHE 152 HD2 -0.05 0.04 -0.19 -0.04 7.28 7.03 2dgrA3 PHE 152 HE2 -0.08 -0.01 -0.12 -0.04 7.38 7.13 2dgrA3 PHE 152 HZ -0.12 0.03 -0.04 -0.04 7.32 7.15 2dgrA3 ALA 153 H 0.08 0.60 0.22 -0.55 8.40 8.75 2dgrA3 ALA 153 HA 0.05 0.16 0.87 -0.75 4.34 4.67 2dgrA3 ALA 153 HB3 0.03 -0.01 0.06 -0.04 1.41 1.46 2dgrA3 VAL 154 H 0.05 0.56 0.32 -0.55 8.24 8.62 2dgrA3 VAL 154 HA 0.03 0.19 0.78 -0.75 4.13 4.38 2dgrA3 VAL 154 HB 0.04 -0.04 0.09 -0.04 2.12 2.16 2dgrA3 VAL 154 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.69 2dgrA3 VAL 154 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 2dgrA3 THR 155 H 0.09 0.56 0.19 -0.55 8.28 8.58 2dgrA3 THR 155 HA 0.06 0.17 1.08 -0.75 4.39 4.96 2dgrA3 THR 155 HB 0.19 -0.02 0.19 -0.04 4.32 4.65 2dgrA3 THR 155 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 2dgrA3 GLY 156 H 0.05 0.84 0.42 -0.55 8.43 9.19 2dgrA3 GLY 156 HA2 0.04 0.00 0.41 -0.51 4.01 3.95 2dgrA3 GLY 156 HA3 0.05 0.15 0.68 -0.51 4.01 4.38 2dgrA3 MET 157 H 0.03 0.21 0.25 -0.55 8.47 8.41 2dgrA3 MET 157 HA 0.01 0.16 0.51 -0.75 4.52 4.45 2dgrA3 MET 157 HB2 0.02 -0.01 0.24 -0.04 2.15 2.36 2dgrA3 MET 157 HB3 0.01 -0.04 0.18 -0.04 2.03 2.14 2dgrA3 MET 157 HG2 0.01 0.00 0.16 -0.04 2.63 2.76 2dgrA3 MET 157 HG3 0.00 0.06 0.11 -0.04 2.56 2.70 2dgrA3 MET 157 HE3 0.00 -0.03 -0.13 -0.04 2.10 1.91 2dgrA3 PRO 158 HA 0.02 0.12 0.44 -0.51 4.44 4.50 2dgrA3 PRO 158 HB2 0.01 0.06 0.09 -0.04 2.28 2.41 2dgrA3 PRO 158 HB3 0.01 0.02 0.13 -0.04 2.02 2.15 2dgrA3 PRO 158 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2dgrA3 PRO 158 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2dgrA3 PRO 158 HD2 0.01 0.09 0.29 -0.04 3.68 4.03 2dgrA3 PRO 158 HD3 0.01 0.25 0.29 -0.04 3.65 4.16 2dgrA3 GLU 159 H 0.01 -0.12 -0.71 -0.55 8.60 7.24 2dgrA3 GLU 159 HA 0.01 0.25 0.90 -0.75 4.29 4.70 2dgrA3 GLU 159 HB2 0.01 0.06 0.00 -0.04 2.09 2.12 2dgrA3 GLU 159 HB3 0.01 0.05 -0.07 -0.04 1.99 1.94 2dgrA3 GLU 159 HG2 0.01 -0.13 0.05 -0.04 2.34 2.22 2dgrA3 GLU 159 HG3 0.01 0.08 -0.09 -0.04 2.34 2.29 2dgrA3 ASN 160 H 0.02 -0.07 -0.04 -0.55 8.53 7.89 2dgrA3 ASN 160 HA 0.03 0.17 0.48 -0.75 4.76 4.68 2dgrA3 ASN 160 HB2 0.03 -0.21 0.18 -0.04 2.88 2.84 2dgrA3 ASN 160 HB3 0.05 0.25 -0.04 -0.04 2.79 3.00 2dgrA3 ASN 160 HD21 0.07 0.25 0.16 -0.04 7.03 7.47 2dgrA3 ASN 160 HD22 0.01 -0.05 0.07 -0.04 7.74 7.72 2dgrA3 VAL 161 H 0.03 0.41 -0.18 -0.55 8.24 7.94 2dgrA3 VAL 161 HA 0.03 0.07 0.25 -0.75 4.13 3.73 2dgrA3 VAL 161 HB 0.03 -0.02 -0.14 -0.04 2.12 1.95 2dgrA3 VAL 161 HG13 0.04 0.04 -0.33 -0.04 0.97 0.68 2dgrA3 VAL 161 HG23 0.02 -0.03 -0.17 -0.04 0.95 0.73 2dgrA3 ASP 162 H 0.02 0.09 -0.60 -0.55 8.40 7.36 2dgrA3 ASP 162 HA 0.02 0.03 0.26 -0.75 4.63 4.18 2dgrA3 ASP 162 HB2 0.01 0.11 -0.00 -0.04 2.71 2.79 2dgrA3 ASP 162 HB3 0.01 0.12 -0.00 -0.04 2.70 2.79 2dgrA3 ARG 163 H 0.02 0.35 -0.43 -0.55 8.46 7.85 2dgrA3 ARG 163 HA 0.01 0.03 0.38 -0.75 4.34 4.00 2dgrA3 ARG 163 HB2 0.01 0.10 0.12 -0.04 1.90 2.10 2dgrA3 ARG 163 HB3 0.02 0.12 0.08 -0.04 1.80 1.98 2dgrA3 ARG 163 HG2 0.01 -0.08 -0.05 -0.04 1.67 1.51 2dgrA3 ARG 163 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2dgrA3 ARG 163 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 2dgrA3 ARG 163 HD3 0.02 0.01 -0.10 -0.04 3.22 3.10 2dgrA3 ALA 164 H 0.01 0.42 -0.21 -0.55 8.40 8.08 2dgrA3 ALA 164 HA -0.01 0.01 0.29 -0.75 4.34 3.88 2dgrA3 ALA 164 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.40 2dgrA3 ARG 165 H 0.01 0.50 -0.35 -0.55 8.46 8.06 2dgrA3 ARG 165 HA 0.02 -0.04 0.29 -0.75 4.34 3.84 2dgrA3 ARG 165 HB2 0.02 -0.02 0.02 -0.04 1.90 1.89 2dgrA3 ARG 165 HB3 0.02 0.26 0.07 -0.04 1.80 2.11 2dgrA3 ARG 165 HG2 0.02 -0.01 -0.28 -0.04 1.67 1.36 2dgrA3 ARG 165 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.56 2dgrA3 ARG 165 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 2dgrA3 ARG 165 HD3 0.02 0.07 -0.04 -0.04 3.22 3.23 2dgrA3 GLU 166 H 0.01 0.41 -0.32 -0.55 8.60 8.15 2dgrA3 GLU 166 HA 0.01 -0.02 0.35 -0.75 4.29 3.88 2dgrA3 GLU 166 HB2 0.00 0.19 0.14 -0.04 2.09 2.39 2dgrA3 GLU 166 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 2dgrA3 GLU 166 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2dgrA3 GLU 166 HG3 0.01 0.23 0.16 -0.04 2.34 2.69 2dgrA3 GLU 167 H 0.00 0.42 -0.22 -0.55 8.60 8.25 2dgrA3 GLU 167 HA -0.02 0.02 0.44 -0.75 4.29 3.99 2dgrA3 GLU 167 HB2 0.00 0.11 0.16 -0.04 2.09 2.32 2dgrA3 GLU 167 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.92 2dgrA3 GLU 167 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 2dgrA3 GLU 167 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2dgrA3 ILE 168 H 0.00 0.60 0.01 -0.55 8.25 8.31 2dgrA3 ILE 168 HA -0.02 -0.01 0.27 -0.75 4.18 3.67 2dgrA3 ILE 168 HB -0.01 0.06 0.04 -0.04 1.89 1.95 2dgrA3 ILE 168 HG12 -0.34 -0.03 -0.07 -0.04 1.49 1.01 2dgrA3 ILE 168 HG13 -0.10 0.12 -0.02 -0.04 1.21 1.17 2dgrA3 ILE 168 HG23 -0.11 -0.03 -0.17 -0.04 0.93 0.58 2dgrA3 ILE 168 HD13 -0.10 -0.03 -0.20 -0.04 0.88 0.51 2dgrA3 GLU 169 H 0.04 0.66 -0.31 -0.55 8.60 8.44 2dgrA3 GLU 169 HA 0.06 0.01 0.43 -0.75 4.29 4.04 2dgrA3 GLU 169 HB2 0.03 0.15 0.11 -0.04 2.09 2.34 2dgrA3 GLU 169 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.90 2dgrA3 GLU 169 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 2dgrA3 GLU 169 HG3 0.04 0.03 -0.00 -0.04 2.34 2.36 2dgrA3 ALA 170 H 0.02 0.55 -0.11 -0.55 8.40 8.32 2dgrA3 ALA 170 HA -0.01 -0.05 0.35 -0.75 4.34 3.88 2dgrA3 ALA 170 HB3 -0.07 0.05 0.15 -0.04 1.41 1.49 2dgrA3 HIS 171 H 0.04 0.52 -0.22 -0.55 8.41 8.20 2dgrA3 HIS 171 HA -0.02 -0.06 0.23 -0.75 4.63 4.03 2dgrA3 HIS 171 HB2 -0.02 0.24 0.00 -0.04 3.26 3.44 2dgrA3 HIS 171 HB3 -0.02 -0.06 -0.07 -0.04 3.20 3.01 2dgrA3 HIS 171 HD2 -0.03 -0.02 -0.08 -0.04 6.97 6.79 2dgrA3 HIS 171 HE1 -0.07 -0.06 -0.13 -0.04 7.75 7.45 2dgrA3 ILE 172 H 0.09 0.52 -0.70 -0.55 8.25 7.60 2dgrA3 ILE 172 HA 0.06 -0.09 0.45 -0.75 4.18 3.84 2dgrA3 ILE 172 HB 0.04 0.09 0.18 -0.04 1.89 2.15 2dgrA3 ILE 172 HG12 0.06 -0.18 0.13 -0.04 1.49 1.46 2dgrA3 ILE 172 HG13 0.07 0.13 0.19 -0.04 1.21 1.56 2dgrA3 ILE 172 HG23 0.03 -0.05 -0.01 -0.04 0.93 0.86 2dgrA3 ILE 172 HD13 0.05 -0.05 0.12 -0.04 0.88 0.97 2dgrA3 THR 173 H 0.02 0.54 0.04 -0.55 8.28 8.33 2dgrA3 THR 173 HA 0.01 0.10 0.72 -0.75 4.39 4.47 2dgrA3 THR 173 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 2dgrA3 THR 173 HG23 -0.01 0.05 0.07 -0.04 1.22 1.30 2dgrA3 LEU 174 H 0.01 0.47 -0.59 -0.55 8.37 7.72 2dgrA3 LEU 174 HA -0.02 0.12 0.87 -0.75 4.35 4.56 2dgrA3 LEU 174 HB2 -0.06 -0.00 -0.13 -0.04 1.64 1.40 2dgrA3 LEU 174 HB3 0.01 0.22 0.11 -0.04 1.64 1.94 2dgrA3 LEU 174 HG -0.01 -0.23 -0.15 -0.04 1.64 1.21 2dgrA3 LEU 174 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.80 2dgrA3 LEU 174 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 2dgrA3 ARG 175 H -0.01 0.15 0.05 -0.55 8.46 8.09 2dgrA3 ARG 175 HA 0.00 0.25 0.84 -0.75 4.34 4.68 2dgrA3 ARG 175 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 2dgrA3 ARG 175 HB3 -0.00 0.04 -0.01 -0.04 1.80 1.78 2dgrA3 ARG 175 HG2 -0.01 0.02 0.06 -0.04 1.67 1.70 2dgrA3 ARG 175 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2dgrA3 ARG 175 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2dgrA3 ARG 175 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19 2dgrA3 SER 176 H 0.01 0.26 -0.37 -0.55 8.46 7.81 2dgrA3 SER 176 HA 0.01 0.04 0.27 -0.75 4.49 4.05 2dgrA3 SER 176 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.89 2dgrA3 SER 176 HB3 0.01 0.07 -0.02 -0.04 3.93 3.94 2dgrA3 GLY 177 H -0.01 -0.15 -0.55 -0.55 8.43 7.17 2dgrA3 GLY 177 HA2 -0.00 0.15 0.49 -0.51 4.01 4.14 2dgrA3 GLY 177 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.68 2dgrA3 PRO 178 HA -0.00 0.04 0.44 -0.51 4.44 4.40 2dgrA3 PRO 178 HB2 -0.01 0.08 -0.07 -0.04 2.28 2.24 2dgrA3 PRO 178 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2dgrA3 PRO 178 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 2dgrA3 PRO 178 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2dgrA3 PRO 178 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 2dgrA3 PRO 178 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 2dgrA3 SER 179 H -0.00 0.11 0.16 -0.55 8.46 8.19 2dgrA3 SER 179 HA -0.01 -0.01 0.44 -0.75 4.49 4.15 2dgrA3 SER 179 HB2 0.01 0.01 0.11 -0.04 3.95 4.03 2dgrA3 SER 179 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 2dgrA3 SER 180 H -0.02 0.05 0.15 -0.55 8.46 8.09 2dgrA3 SER 180 HA -0.01 0.05 0.29 -0.75 4.49 4.06 2dgrA3 SER 180 HB2 -0.02 0.01 0.13 -0.04 3.95 4.04 2dgrA3 SER 180 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2dgrA3 GLY 181 H -0.01 0.10 0.06 -0.55 8.43 8.04 2dgrA3 GLY 181 HA2 -0.01 0.03 0.14 -0.51 4.01 3.67 2dgrA3 GLY 181 HA3 -0.01 0.24 0.48 -0.51 4.01 4.21