============================================================================= 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 -5.119 -11.240 1.296 -99.200 -91.000 HIS 40 0.900 -0.167 15.826 -4.103 -99.200 -91.000 TYR 42 0.840 3.197 4.442 -9.022 -99.200 -91.000 PHE 54 1.000 -2.063 -1.758 0.480 -99.200 -91.000 HIS 73 0.900 -7.868 3.164 5.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgrA4 GLY 99 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.59 2dgrA4 GLY 99 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.67 2dgrA4 SER 100 H -0.00 0.12 0.04 -0.55 8.46 8.07 2dgrA4 SER 100 HA -0.00 0.10 0.49 -0.75 4.49 4.33 2dgrA4 SER 100 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dgrA4 SER 100 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2dgrA4 SER 101 H -0.00 0.60 0.36 -0.55 8.46 8.88 2dgrA4 SER 101 HA -0.00 0.08 0.66 -0.75 4.49 4.47 2dgrA4 SER 101 HB2 -0.00 0.06 -0.25 -0.04 3.95 3.71 2dgrA4 SER 101 HB3 -0.00 0.07 -0.11 -0.04 3.93 3.85 2dgrA4 GLY 102 H -0.00 0.09 0.02 -0.55 8.43 7.99 2dgrA4 GLY 102 HA2 -0.00 0.12 0.36 -0.51 4.01 3.98 2dgrA4 GLY 102 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 2dgrA4 SER 103 H -0.00 0.13 0.04 -0.55 8.46 8.09 2dgrA4 SER 103 HA -0.00 -0.01 0.35 -0.75 4.49 4.07 2dgrA4 SER 103 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2dgrA4 SER 103 HB3 -0.00 0.07 -0.09 -0.04 3.93 3.87 2dgrA4 SER 104 H -0.00 0.10 0.28 -0.55 8.46 8.29 2dgrA4 SER 104 HA -0.00 0.09 0.37 -0.75 4.49 4.19 2dgrA4 SER 104 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.95 2dgrA4 SER 104 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2dgrA4 GLY 105 H -0.00 0.03 -0.35 -0.55 8.43 7.56 2dgrA4 GLY 105 HA2 -0.00 0.16 0.96 -0.51 4.01 4.62 2dgrA4 GLY 105 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 2dgrA4 GLY 106 H 0.00 0.26 -0.02 -0.55 8.43 8.12 2dgrA4 GLY 106 HA2 0.00 0.20 0.82 -0.51 4.01 4.52 2dgrA4 GLY 106 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 2dgrA4 GLN 107 H 0.01 0.09 0.00 -0.55 8.47 8.02 2dgrA4 GLN 107 HA 0.01 0.16 0.88 -0.75 4.36 4.65 2dgrA4 GLN 107 HB2 0.02 -0.02 -0.16 -0.04 2.15 1.94 2dgrA4 GLN 107 HB3 0.01 0.01 -0.09 -0.04 2.02 1.90 2dgrA4 GLN 107 HG2 0.00 -0.06 0.02 -0.04 2.40 2.32 2dgrA4 GLN 107 HG3 0.01 0.04 -0.28 -0.04 2.39 2.13 2dgrA4 GLN 107 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 2dgrA4 GLN 107 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 2dgrA4 THR 108 H 0.02 0.73 0.24 -0.55 8.28 8.72 2dgrA4 THR 108 HA 0.02 0.16 0.81 -0.75 4.39 4.62 2dgrA4 THR 108 HB 0.01 0.04 -0.14 -0.04 4.32 4.20 2dgrA4 THR 108 HG23 0.02 0.06 -0.14 -0.04 1.22 1.12 2dgrA4 THR 109 H 0.02 0.20 0.16 -0.55 8.28 8.11 2dgrA4 THR 109 HA 0.04 0.31 1.16 -0.75 4.39 5.15 2dgrA4 THR 109 HB 0.03 -0.03 0.09 -0.04 4.32 4.37 2dgrA4 THR 109 HG23 0.05 0.04 -0.18 -0.04 1.22 1.09 2dgrA4 ILE 110 H 0.04 0.60 0.30 -0.55 8.25 8.63 2dgrA4 ILE 110 HA 0.03 0.19 0.92 -0.75 4.18 4.56 2dgrA4 ILE 110 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 2dgrA4 ILE 110 HG12 0.03 0.05 -0.05 -0.04 1.49 1.48 2dgrA4 ILE 110 HG13 0.04 -0.08 -0.16 -0.04 1.21 0.97 2dgrA4 ILE 110 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 2dgrA4 ILE 110 HD13 0.03 0.01 -0.19 -0.04 0.88 0.68 2dgrA4 GLN 111 H 0.03 0.17 0.07 -0.55 8.47 8.20 2dgrA4 GLN 111 HA 0.04 0.23 0.99 -0.75 4.36 4.87 2dgrA4 GLN 111 HB2 0.03 -0.03 0.13 -0.04 2.15 2.24 2dgrA4 GLN 111 HB3 0.03 0.05 -0.05 -0.04 2.02 2.01 2dgrA4 GLN 111 HG2 0.02 -0.06 -0.38 -0.04 2.40 1.95 2dgrA4 GLN 111 HG3 0.02 -0.00 -0.08 -0.04 2.39 2.28 2dgrA4 GLN 111 HE21 0.02 -0.01 -0.14 -0.04 6.97 6.80 2dgrA4 GLN 111 HE22 0.02 -0.00 -0.10 -0.04 7.69 7.56 2dgrA4 VAL 112 H 0.08 0.59 0.21 -0.55 8.24 8.57 2dgrA4 VAL 112 HA 0.05 0.02 0.48 -0.75 4.13 3.93 2dgrA4 VAL 112 HB 0.14 0.01 0.12 -0.04 2.12 2.35 2dgrA4 VAL 112 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2dgrA4 VAL 112 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 2dgrA4 ARG 113 H 0.05 0.15 0.19 -0.55 8.46 8.29 2dgrA4 ARG 113 HA 0.07 0.21 1.02 -0.75 4.34 4.89 2dgrA4 ARG 113 HB2 0.04 0.03 0.05 -0.04 1.90 1.98 2dgrA4 ARG 113 HB3 0.04 -0.02 0.13 -0.04 1.80 1.90 2dgrA4 ARG 113 HG2 0.04 -0.02 -0.10 -0.04 1.67 1.55 2dgrA4 ARG 113 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 2dgrA4 ARG 113 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2dgrA4 ARG 113 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 2dgrA4 VAL 114 H 0.10 0.52 0.24 -0.55 8.24 8.56 2dgrA4 VAL 114 HA 0.06 0.19 0.79 -0.75 4.13 4.41 2dgrA4 VAL 114 HB 0.06 0.02 -0.04 -0.04 2.12 2.13 2dgrA4 VAL 114 HG13 0.05 0.03 -0.42 -0.04 0.97 0.59 2dgrA4 VAL 114 HG23 0.29 0.01 -0.28 -0.04 0.95 0.92 2dgrA4 PRO 115 HA 0.08 0.10 0.55 -0.51 4.44 4.66 2dgrA4 PRO 115 HB2 0.06 -0.11 0.11 -0.04 2.28 2.31 2dgrA4 PRO 115 HB3 0.05 0.12 0.16 -0.04 2.02 2.31 2dgrA4 PRO 115 HG2 0.04 -0.15 0.22 -0.04 2.03 2.10 2dgrA4 PRO 115 HG3 0.04 0.17 0.14 -0.04 2.03 2.34 2dgrA4 PRO 115 HD2 0.05 0.13 0.23 -0.04 3.68 4.04 2dgrA4 PRO 115 HD3 0.04 0.22 0.20 -0.04 3.65 4.07 2dgrA4 TYR 116 H 0.18 0.24 0.28 -0.55 8.29 8.44 2dgrA4 TYR 116 HA 0.02 0.07 0.37 -0.75 4.56 4.26 2dgrA4 TYR 116 HB2 0.00 0.05 0.23 -0.04 3.06 3.30 2dgrA4 TYR 116 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 2dgrA4 TYR 116 HD2 -0.01 -0.00 -0.02 -0.04 7.15 7.08 2dgrA4 TYR 116 HE2 -0.02 0.09 0.03 -0.04 6.85 6.91 2dgrA4 ARG 117 H 0.13 -0.03 -0.70 -0.55 8.46 7.31 2dgrA4 ARG 117 HA 0.08 0.07 0.40 -0.75 4.34 4.14 2dgrA4 ARG 117 HB2 0.05 -0.03 0.07 -0.04 1.90 1.95 2dgrA4 ARG 117 HB3 0.04 0.06 -0.02 -0.04 1.80 1.85 2dgrA4 ARG 117 HG2 0.08 0.03 0.01 -0.04 1.67 1.75 2dgrA4 ARG 117 HG3 0.08 -0.07 0.02 -0.04 1.67 1.66 2dgrA4 ARG 117 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 2dgrA4 ARG 117 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 2dgrA4 VAL 118 H 0.04 0.30 0.04 -0.55 8.24 8.07 2dgrA4 VAL 118 HA 0.00 0.08 0.42 -0.75 4.13 3.87 2dgrA4 VAL 118 HB 0.03 0.03 0.08 -0.04 2.12 2.22 2dgrA4 VAL 118 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 2dgrA4 VAL 118 HG23 0.03 0.00 0.04 -0.04 0.95 0.98 2dgrA4 VAL 119 H 0.01 0.44 -0.39 -0.55 8.24 7.75 2dgrA4 VAL 119 HA 0.25 -0.01 0.21 -0.75 4.13 3.82 2dgrA4 VAL 119 HB -0.32 0.28 0.12 -0.04 2.12 2.16 2dgrA4 VAL 119 HG13 -0.20 0.00 -0.19 -0.04 0.97 0.55 2dgrA4 VAL 119 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 2dgrA4 GLY 120 H -0.14 0.38 -0.19 -0.55 8.43 7.94 2dgrA4 GLY 120 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.76 2dgrA4 GLY 120 HA3 -0.07 0.08 0.26 -0.51 4.01 3.77 2dgrA4 LEU 121 H -0.04 0.25 -0.38 -0.55 8.37 7.64 2dgrA4 LEU 121 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 2dgrA4 LEU 121 HB2 -0.04 0.08 0.10 -0.04 1.64 1.74 2dgrA4 LEU 121 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.60 2dgrA4 LEU 121 HG -0.01 0.23 0.19 -0.04 1.64 2.01 2dgrA4 LEU 121 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 2dgrA4 LEU 121 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 2dgrA4 VAL 122 H -0.14 0.69 -0.09 -0.55 8.24 8.16 2dgrA4 VAL 122 HA -0.54 0.04 0.41 -0.75 4.13 3.29 2dgrA4 VAL 122 HB -0.31 0.02 0.11 -0.04 2.12 1.90 2dgrA4 VAL 122 HG13 -0.58 -0.03 -0.16 -0.04 0.97 0.16 2dgrA4 VAL 122 HG23 -0.48 0.02 -0.07 -0.04 0.95 0.38 2dgrA4 VAL 123 H -0.01 0.63 0.08 -0.55 8.24 8.38 2dgrA4 VAL 123 HA 0.01 -0.09 0.36 -0.75 4.13 3.66 2dgrA4 VAL 123 HB 0.00 0.09 0.11 -0.04 2.12 2.27 2dgrA4 VAL 123 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 2dgrA4 VAL 123 HG23 0.19 0.01 -0.03 -0.04 0.95 1.09 2dgrA4 GLY 124 H -0.04 0.48 -0.39 -0.55 8.43 7.93 2dgrA4 GLY 124 HA2 -0.03 0.19 0.33 -0.51 4.01 4.00 2dgrA4 GLY 124 HA3 -0.03 -0.19 0.58 -0.51 4.01 3.86 2dgrA4 PRO 125 HA -0.01 0.02 0.35 -0.51 4.44 4.29 2dgrA4 PRO 125 HB2 -0.01 0.05 0.14 -0.04 2.28 2.42 2dgrA4 PRO 125 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2dgrA4 PRO 125 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2dgrA4 PRO 125 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2dgrA4 PRO 125 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 2dgrA4 PRO 125 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 2dgrA4 LYS 126 H -0.01 0.13 0.26 -0.55 8.42 8.24 2dgrA4 LYS 126 HA -0.01 -0.02 0.34 -0.75 4.32 3.88 2dgrA4 LYS 126 HB2 -0.01 -0.08 -0.10 -0.04 1.87 1.64 2dgrA4 LYS 126 HB3 -0.01 0.15 0.08 -0.04 1.79 1.97 2dgrA4 LYS 126 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 2dgrA4 LYS 126 HG3 -0.01 0.02 0.07 -0.04 1.46 1.51 2dgrA4 LYS 126 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 2dgrA4 LYS 126 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2dgrA4 LYS 126 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2dgrA4 LYS 126 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.98 2dgrA4 GLY 127 H -0.01 0.33 -0.32 -0.55 8.43 7.88 2dgrA4 GLY 127 HA2 -0.01 0.11 0.35 -0.51 4.01 3.95 2dgrA4 GLY 127 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 2dgrA4 ALA 128 H -0.02 0.17 0.07 -0.55 8.40 8.08 2dgrA4 ALA 128 HA -0.01 0.24 0.93 -0.75 4.34 4.74 2dgrA4 ALA 128 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.39 2dgrA4 THR 129 H -0.03 0.13 0.21 -0.55 8.28 8.05 2dgrA4 THR 129 HA -0.01 0.12 0.64 -0.75 4.39 4.39 2dgrA4 THR 129 HB -0.06 0.38 0.12 -0.04 4.32 4.72 2dgrA4 THR 129 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 2dgrA4 ILE 130 H -0.06 0.36 0.06 -0.55 8.25 8.07 2dgrA4 ILE 130 HA -0.10 0.06 0.30 -0.75 4.18 3.69 2dgrA4 ILE 130 HB -0.09 0.07 -0.12 -0.04 1.89 1.70 2dgrA4 ILE 130 HG12 0.01 0.03 -0.14 -0.04 1.49 1.35 2dgrA4 ILE 130 HG13 -0.06 -0.06 -0.19 -0.04 1.21 0.85 2dgrA4 ILE 130 HG23 -0.02 0.05 -0.01 -0.04 0.93 0.91 2dgrA4 ILE 130 HD13 -0.29 -0.00 -0.11 -0.04 0.88 0.44 2dgrA4 LYS 131 H -0.03 0.13 -0.57 -0.55 8.42 7.39 2dgrA4 LYS 131 HA -0.03 0.03 0.31 -0.75 4.32 3.87 2dgrA4 LYS 131 HB2 -0.02 0.14 -0.13 -0.04 1.87 1.81 2dgrA4 LYS 131 HB3 -0.02 0.00 -0.09 -0.04 1.79 1.63 2dgrA4 LYS 131 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.35 2dgrA4 LYS 131 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 2dgrA4 LYS 131 HD2 -0.01 0.22 0.10 -0.04 1.69 1.96 2dgrA4 LYS 131 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2dgrA4 LYS 131 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 2dgrA4 LYS 131 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 2dgrA4 ARG 132 H -0.03 0.33 -0.47 -0.55 8.46 7.74 2dgrA4 ARG 132 HA -0.03 0.02 0.37 -0.75 4.34 3.94 2dgrA4 ARG 132 HB2 -0.01 0.34 0.18 -0.04 1.90 2.38 2dgrA4 ARG 132 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 2dgrA4 ARG 132 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.68 2dgrA4 ARG 132 HG3 -0.02 -0.05 0.07 -0.04 1.67 1.63 2dgrA4 ARG 132 HD2 -0.02 -0.19 0.00 -0.04 3.22 2.98 2dgrA4 ARG 132 HD3 -0.01 0.20 0.21 -0.04 3.22 3.58 2dgrA4 ILE 133 H -0.03 0.38 -0.35 -0.55 8.25 7.70 2dgrA4 ILE 133 HA -0.02 0.05 0.45 -0.75 4.18 3.91 2dgrA4 ILE 133 HB -0.05 0.14 0.12 -0.04 1.89 2.06 2dgrA4 ILE 133 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.39 2dgrA4 ILE 133 HG13 -0.01 0.06 0.01 -0.04 1.21 1.24 2dgrA4 ILE 133 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2dgrA4 ILE 133 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.66 2dgrA4 GLN 134 H -0.04 0.47 -0.04 -0.55 8.47 8.32 2dgrA4 GLN 134 HA -0.01 -0.04 0.39 -0.75 4.36 3.95 2dgrA4 GLN 134 HB2 -0.04 0.12 0.19 -0.04 2.15 2.38 2dgrA4 GLN 134 HB3 -0.01 0.11 0.14 -0.04 2.02 2.21 2dgrA4 GLN 134 HG2 -0.03 -0.12 0.08 -0.04 2.40 2.29 2dgrA4 GLN 134 HG3 -0.05 0.07 0.02 -0.04 2.39 2.40 2dgrA4 GLN 134 HE21 -0.05 -0.05 -0.13 -0.04 6.97 6.70 2dgrA4 GLN 134 HE22 -0.08 0.03 0.02 -0.04 7.69 7.61 2dgrA4 GLN 135 H -0.07 0.47 -0.29 -0.55 8.47 8.03 2dgrA4 GLN 135 HA -0.28 0.07 0.58 -0.75 4.36 3.98 2dgrA4 GLN 135 HB2 -0.08 0.10 0.14 -0.04 2.15 2.25 2dgrA4 GLN 135 HB3 -0.15 -0.01 -0.02 -0.04 2.02 1.80 2dgrA4 GLN 135 HG2 -0.06 -0.02 -0.01 -0.04 2.40 2.28 2dgrA4 GLN 135 HG3 -0.10 -0.03 0.02 -0.04 2.39 2.24 2dgrA4 GLN 135 HE21 -0.06 0.02 -0.15 -0.04 6.97 6.73 2dgrA4 GLN 135 HE22 -0.01 -0.00 -0.11 -0.04 7.69 7.52 2dgrA4 ARG 136 H -0.08 0.58 -0.00 -0.55 8.46 8.41 2dgrA4 ARG 136 HA -0.03 0.00 0.41 -0.75 4.34 3.96 2dgrA4 ARG 136 HB2 -0.02 0.06 0.26 -0.04 1.90 2.15 2dgrA4 ARG 136 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 2dgrA4 ARG 136 HG2 -0.03 0.01 0.12 -0.04 1.67 1.73 2dgrA4 ARG 136 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 2dgrA4 ARG 136 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 2dgrA4 ARG 136 HD3 0.00 -0.02 0.03 -0.04 3.22 3.20 2dgrA4 THR 137 H -0.03 0.59 -0.27 -0.55 8.28 8.02 2dgrA4 THR 137 HA 0.08 0.12 0.74 -0.75 4.39 4.58 2dgrA4 THR 137 HB 0.04 -0.03 0.02 -0.04 4.32 4.31 2dgrA4 THR 137 HG23 0.01 -0.03 -0.14 -0.04 1.22 1.02 2dgrA4 HIS 138 H -0.09 0.07 -0.49 -0.55 8.41 7.35 2dgrA4 HIS 138 HA 0.03 0.07 0.46 -0.75 4.63 4.44 2dgrA4 HIS 138 HB2 0.02 0.12 -0.11 -0.04 3.26 3.25 2dgrA4 HIS 138 HB3 0.02 -0.12 0.25 -0.04 3.20 3.31 2dgrA4 HIS 138 HD2 0.02 -0.07 0.05 -0.04 6.97 6.92 2dgrA4 HIS 138 HE1 0.01 -0.07 -0.00 -0.04 7.75 7.64 2dgrA4 THR 139 H 0.04 0.43 0.14 -0.55 8.28 8.34 2dgrA4 THR 139 HA 0.10 0.20 0.95 -0.75 4.39 4.89 2dgrA4 THR 139 HB 0.07 0.00 -0.08 -0.04 4.32 4.28 2dgrA4 THR 139 HG23 0.06 0.05 -0.54 -0.04 1.22 0.75 2dgrA4 TYR 140 H 0.17 0.55 0.25 -0.55 8.29 8.71 2dgrA4 TYR 140 HA 0.02 0.16 0.82 -0.75 4.56 4.80 2dgrA4 TYR 140 HB2 0.02 0.03 0.08 -0.04 3.06 3.15 2dgrA4 TYR 140 HB3 0.02 -0.09 0.26 -0.04 2.98 3.12 2dgrA4 TYR 140 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.08 2dgrA4 TYR 140 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2dgrA4 ILE 141 H -0.11 0.25 0.10 -0.55 8.25 7.94 2dgrA4 ILE 141 HA -0.01 0.31 0.83 -0.75 4.18 4.55 2dgrA4 ILE 141 HB -0.05 -0.02 0.07 -0.04 1.89 1.85 2dgrA4 ILE 141 HG12 0.00 0.00 -0.19 -0.04 1.49 1.26 2dgrA4 ILE 141 HG13 -0.01 -0.04 -0.26 -0.04 1.21 0.87 2dgrA4 ILE 141 HG23 0.10 0.01 -0.26 -0.04 0.93 0.73 2dgrA4 ILE 141 HD13 -0.05 -0.00 -0.16 -0.04 0.88 0.63 2dgrA4 VAL 142 H -0.02 0.79 0.36 -0.55 8.24 8.82 2dgrA4 VAL 142 HA -0.16 0.13 0.96 -0.75 4.13 4.31 2dgrA4 VAL 142 HB -0.03 -0.04 0.14 -0.04 2.12 2.15 2dgrA4 VAL 142 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 2dgrA4 VAL 142 HG23 -0.15 0.02 -0.15 -0.04 0.95 0.63 2dgrA4 THR 143 H -0.09 0.12 0.14 -0.55 8.28 7.91 2dgrA4 THR 143 HA -0.44 0.07 0.57 -0.75 4.39 3.83 2dgrA4 THR 143 HB -0.23 0.07 0.05 -0.04 4.32 4.17 2dgrA4 THR 143 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 2dgrA4 PRO 144 HA -0.13 0.04 0.44 -0.51 4.44 4.28 2dgrA4 PRO 144 HB2 -0.11 0.11 0.09 -0.04 2.28 2.34 2dgrA4 PRO 144 HB3 -0.17 0.14 0.33 -0.04 2.02 2.27 2dgrA4 PRO 144 HG2 -0.29 0.05 -0.03 -0.04 2.03 1.73 2dgrA4 PRO 144 HG3 -0.41 -0.18 0.09 -0.04 2.03 1.50 2dgrA4 PRO 144 HD2 -0.70 -0.01 0.16 -0.04 3.68 3.08 2dgrA4 PRO 144 HD3 -0.92 0.25 0.18 -0.04 3.65 3.12 2dgrA4 GLY 145 H -0.05 0.07 0.11 -0.55 8.43 8.01 2dgrA4 GLY 145 HA2 -0.03 0.14 0.50 -0.51 4.01 4.11 2dgrA4 GLY 145 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.73 2dgrA4 ARG 146 H -0.00 0.12 0.13 -0.55 8.46 8.15 2dgrA4 ARG 146 HA 0.06 0.16 0.46 -0.75 4.34 4.26 2dgrA4 ARG 146 HB2 0.03 0.04 0.04 -0.04 1.90 1.97 2dgrA4 ARG 146 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 2dgrA4 ARG 146 HG2 0.00 -0.16 0.17 -0.04 1.67 1.63 2dgrA4 ARG 146 HG3 0.01 0.06 -0.03 -0.04 1.67 1.66 2dgrA4 ARG 146 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2dgrA4 ARG 146 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 2dgrA4 ASP 147 H 0.01 0.03 -0.09 -0.55 8.40 7.80 2dgrA4 ASP 147 HA -0.01 0.24 0.76 -0.75 4.63 4.87 2dgrA4 ASP 147 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.72 2dgrA4 ASP 147 HB3 -0.01 0.02 0.22 -0.04 2.70 2.88 2dgrA4 LYS 148 H 0.03 0.42 -0.73 -0.55 8.42 7.59 2dgrA4 LYS 148 HA -0.01 0.16 0.77 -0.75 4.32 4.49 2dgrA4 LYS 148 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 2dgrA4 LYS 148 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 2dgrA4 LYS 148 HG2 -0.01 -0.14 -0.58 -0.04 1.46 0.69 2dgrA4 LYS 148 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 2dgrA4 LYS 148 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2dgrA4 LYS 148 HD3 -0.01 0.11 0.14 -0.04 1.68 1.88 2dgrA4 LYS 148 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2dgrA4 LYS 148 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.89 2dgrA4 GLU 149 H 0.00 0.07 0.12 -0.55 8.60 8.24 2dgrA4 GLU 149 HA 0.03 0.11 0.47 -0.75 4.29 4.14 2dgrA4 GLU 149 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 2dgrA4 GLU 149 HB3 0.01 -0.01 0.10 -0.04 1.99 2.04 2dgrA4 GLU 149 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.21 2dgrA4 GLU 149 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 2dgrA4 PRO 150 HA -0.03 0.10 0.44 -0.51 4.44 4.44 2dgrA4 PRO 150 HB2 0.08 0.22 0.13 -0.04 2.28 2.67 2dgrA4 PRO 150 HB3 0.16 -0.03 0.17 -0.04 2.02 2.28 2dgrA4 PRO 150 HG2 0.09 0.13 0.29 -0.04 2.03 2.49 2dgrA4 PRO 150 HG3 0.19 -0.27 0.29 -0.04 2.03 2.21 2dgrA4 PRO 150 HD2 0.06 0.05 0.23 -0.04 3.68 3.98 2dgrA4 PRO 150 HD3 0.16 0.18 0.27 -0.04 3.65 4.22 2dgrA4 VAL 151 H -0.13 0.36 0.34 -0.55 8.24 8.27 2dgrA4 VAL 151 HA 0.04 0.17 0.96 -0.75 4.13 4.56 2dgrA4 VAL 151 HB -0.03 -0.04 0.01 -0.04 2.12 2.01 2dgrA4 VAL 151 HG13 0.03 0.01 -0.23 -0.04 0.97 0.73 2dgrA4 VAL 151 HG23 0.01 0.01 -0.39 -0.04 0.95 0.55 2dgrA4 PHE 152 H 0.20 0.46 0.13 -0.55 8.34 8.57 2dgrA4 PHE 152 HA -0.03 0.29 0.95 -0.75 4.62 5.06 2dgrA4 PHE 152 HB2 -0.02 -0.06 0.02 -0.04 3.15 3.04 2dgrA4 PHE 152 HB3 -0.04 0.01 -0.14 -0.04 3.06 2.85 2dgrA4 PHE 152 HD2 -0.05 0.01 -0.24 -0.04 7.28 6.95 2dgrA4 PHE 152 HE2 -0.09 -0.04 -0.14 -0.04 7.38 7.07 2dgrA4 PHE 152 HZ -0.12 0.02 -0.02 -0.04 7.32 7.16 2dgrA4 ALA 153 H 0.02 0.60 0.27 -0.55 8.40 8.75 2dgrA4 ALA 153 HA 0.05 0.19 0.91 -0.75 4.34 4.73 2dgrA4 ALA 153 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2dgrA4 VAL 154 H 0.06 0.58 0.30 -0.55 8.24 8.63 2dgrA4 VAL 154 HA 0.06 0.27 0.93 -0.75 4.13 4.63 2dgrA4 VAL 154 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 2dgrA4 VAL 154 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 2dgrA4 VAL 154 HG23 0.04 -0.01 -0.34 -0.04 0.95 0.60 2dgrA4 THR 155 H 0.11 0.51 0.22 -0.55 8.28 8.57 2dgrA4 THR 155 HA 0.06 0.20 1.09 -0.75 4.39 4.99 2dgrA4 THR 155 HB 0.18 -0.01 0.17 -0.04 4.32 4.61 2dgrA4 THR 155 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 2dgrA4 GLY 156 H 0.04 0.70 0.40 -0.55 8.43 9.03 2dgrA4 GLY 156 HA2 0.04 0.03 0.39 -0.51 4.01 3.96 2dgrA4 GLY 156 HA3 0.05 0.14 0.76 -0.51 4.01 4.45 2dgrA4 MET 157 H 0.03 0.21 0.24 -0.55 8.47 8.41 2dgrA4 MET 157 HA 0.02 0.18 0.54 -0.75 4.52 4.50 2dgrA4 MET 157 HB2 0.02 -0.02 0.25 -0.04 2.15 2.35 2dgrA4 MET 157 HB3 0.01 -0.06 0.19 -0.04 2.03 2.13 2dgrA4 MET 157 HG2 0.01 0.02 0.15 -0.04 2.63 2.77 2dgrA4 MET 157 HG3 0.00 0.05 0.12 -0.04 2.56 2.69 2dgrA4 MET 157 HE3 0.00 -0.01 -0.13 -0.04 2.10 1.92 2dgrA4 PRO 158 HA 0.02 0.12 0.38 -0.51 4.44 4.45 2dgrA4 PRO 158 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 2dgrA4 PRO 158 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2dgrA4 PRO 158 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2dgrA4 PRO 158 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 2dgrA4 PRO 158 HD2 0.01 0.09 0.29 -0.04 3.68 4.02 2dgrA4 PRO 158 HD3 0.01 0.23 0.26 -0.04 3.65 4.12 2dgrA4 GLU 159 H 0.01 -0.09 -0.72 -0.55 8.60 7.26 2dgrA4 GLU 159 HA 0.01 0.26 0.90 -0.75 4.29 4.71 2dgrA4 GLU 159 HB2 0.01 0.02 0.01 -0.04 2.09 2.09 2dgrA4 GLU 159 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 2dgrA4 GLU 159 HG2 0.01 0.02 -0.34 -0.04 2.34 1.98 2dgrA4 GLU 159 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 2dgrA4 ASN 160 H 0.02 -0.00 0.01 -0.55 8.53 8.01 2dgrA4 ASN 160 HA 0.03 0.15 0.44 -0.75 4.76 4.63 2dgrA4 ASN 160 HB2 0.03 -0.20 0.18 -0.04 2.88 2.86 2dgrA4 ASN 160 HB3 0.05 0.19 -0.07 -0.04 2.79 2.92 2dgrA4 ASN 160 HD21 0.04 -0.04 0.12 -0.04 7.03 7.12 2dgrA4 ASN 160 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 2dgrA4 VAL 161 H 0.03 0.39 -0.20 -0.55 8.24 7.91 2dgrA4 VAL 161 HA 0.03 0.06 0.21 -0.75 4.13 3.68 2dgrA4 VAL 161 HB 0.04 -0.00 -0.17 -0.04 2.12 1.94 2dgrA4 VAL 161 HG13 0.04 0.08 -0.41 -0.04 0.97 0.64 2dgrA4 VAL 161 HG23 0.02 -0.06 -0.22 -0.04 0.95 0.65 2dgrA4 ASP 162 H 0.02 0.11 -0.64 -0.55 8.40 7.34 2dgrA4 ASP 162 HA 0.02 0.04 0.39 -0.75 4.63 4.33 2dgrA4 ASP 162 HB2 0.01 0.08 -0.04 -0.04 2.71 2.73 2dgrA4 ASP 162 HB3 0.01 0.11 -0.03 -0.04 2.70 2.75 2dgrA4 ARG 163 H 0.02 0.38 -0.38 -0.55 8.46 7.92 2dgrA4 ARG 163 HA 0.01 0.03 0.42 -0.75 4.34 4.05 2dgrA4 ARG 163 HB2 0.02 0.11 0.20 -0.04 1.90 2.19 2dgrA4 ARG 163 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.71 2dgrA4 ARG 163 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 2dgrA4 ARG 163 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 2dgrA4 ARG 163 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 2dgrA4 ARG 163 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 2dgrA4 ALA 164 H 0.01 0.44 -0.30 -0.55 8.40 8.00 2dgrA4 ALA 164 HA -0.00 0.06 0.33 -0.75 4.34 3.98 2dgrA4 ALA 164 HB3 0.00 0.05 -0.06 -0.04 1.41 1.37 2dgrA4 ARG 165 H 0.01 0.33 -0.43 -0.55 8.46 7.81 2dgrA4 ARG 165 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 2dgrA4 ARG 165 HB2 0.02 0.02 0.06 -0.04 1.90 1.95 2dgrA4 ARG 165 HB3 0.01 0.24 0.13 -0.04 1.80 2.14 2dgrA4 ARG 165 HG2 0.01 0.02 -0.34 -0.04 1.67 1.32 2dgrA4 ARG 165 HG3 0.02 -0.09 -0.02 -0.04 1.67 1.54 2dgrA4 ARG 165 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2dgrA4 ARG 165 HD3 0.01 0.06 -0.00 -0.04 3.22 3.25 2dgrA4 GLU 166 H 0.00 0.39 -0.16 -0.55 8.60 8.28 2dgrA4 GLU 166 HA -0.00 -0.01 0.32 -0.75 4.29 3.84 2dgrA4 GLU 166 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 2dgrA4 GLU 166 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 2dgrA4 GLU 166 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 2dgrA4 GLU 166 HG3 -0.01 0.12 -0.03 -0.04 2.34 2.38 2dgrA4 GLU 167 H -0.01 0.28 -0.65 -0.55 8.60 7.67 2dgrA4 GLU 167 HA -0.02 0.04 0.43 -0.75 4.29 3.97 2dgrA4 GLU 167 HB2 -0.01 0.18 0.16 -0.04 2.09 2.38 2dgrA4 GLU 167 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.85 2dgrA4 GLU 167 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.25 2dgrA4 GLU 167 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 2dgrA4 ILE 168 H -0.02 0.58 0.02 -0.55 8.25 8.28 2dgrA4 ILE 168 HA 0.01 0.02 0.37 -0.75 4.18 3.82 2dgrA4 ILE 168 HB -0.09 0.05 0.12 -0.04 1.89 1.92 2dgrA4 ILE 168 HG12 -0.32 -0.05 -0.07 -0.04 1.49 1.01 2dgrA4 ILE 168 HG13 -0.11 0.17 -0.01 -0.04 1.21 1.22 2dgrA4 ILE 168 HG23 -0.39 -0.03 -0.24 -0.04 0.93 0.24 2dgrA4 ILE 168 HD13 -0.18 -0.03 -0.18 -0.04 0.88 0.44 2dgrA4 GLU 169 H -0.00 0.72 -0.05 -0.55 8.60 8.72 2dgrA4 GLU 169 HA 0.01 -0.00 0.36 -0.75 4.29 3.91 2dgrA4 GLU 169 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 2dgrA4 GLU 169 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.89 2dgrA4 GLU 169 HG2 0.02 0.05 0.06 -0.04 2.34 2.42 2dgrA4 GLU 169 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.25 2dgrA4 ALA 170 H 0.01 0.45 -0.37 -0.55 8.40 7.95 2dgrA4 ALA 170 HA -0.02 -0.04 0.30 -0.75 4.34 3.82 2dgrA4 ALA 170 HB3 -0.09 0.04 0.09 -0.04 1.41 1.41 2dgrA4 HIS 171 H 0.04 0.37 -0.36 -0.55 8.41 7.91 2dgrA4 HIS 171 HA -0.03 -0.02 0.25 -0.75 4.63 4.08 2dgrA4 HIS 171 HB2 -0.06 0.15 0.05 -0.04 3.26 3.36 2dgrA4 HIS 171 HB3 -0.04 -0.08 -0.04 -0.04 3.20 2.99 2dgrA4 HIS 171 HD2 -0.04 -0.03 -0.06 -0.04 6.97 6.80 2dgrA4 HIS 171 HE1 -0.08 -0.06 -0.10 -0.04 7.75 7.46 2dgrA4 ILE 172 H 0.07 0.51 -0.39 -0.55 8.25 7.89 2dgrA4 ILE 172 HA 0.04 -0.11 0.40 -0.75 4.18 3.76 2dgrA4 ILE 172 HB 0.02 0.10 0.14 -0.04 1.89 2.11 2dgrA4 ILE 172 HG12 0.03 -0.16 0.14 -0.04 1.49 1.46 2dgrA4 ILE 172 HG13 0.04 0.08 0.19 -0.04 1.21 1.47 2dgrA4 ILE 172 HG23 0.02 -0.04 -0.04 -0.04 0.93 0.83 2dgrA4 ILE 172 HD13 0.02 -0.04 0.11 -0.04 0.88 0.94 2dgrA4 THR 173 H 0.01 0.47 -0.14 -0.55 8.28 8.07 2dgrA4 THR 173 HA 0.00 0.13 0.70 -0.75 4.39 4.46 2dgrA4 THR 173 HB -0.01 -0.05 0.18 -0.04 4.32 4.40 2dgrA4 THR 173 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.11 2dgrA4 LEU 174 H 0.01 0.46 -0.52 -0.55 8.37 7.76 2dgrA4 LEU 174 HA -0.03 0.08 0.75 -0.75 4.35 4.40 2dgrA4 LEU 174 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.63 2dgrA4 LEU 174 HB3 0.02 -0.04 0.17 -0.04 1.64 1.75 2dgrA4 LEU 174 HG -0.04 -0.03 0.01 -0.04 1.64 1.54 2dgrA4 LEU 174 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.83 2dgrA4 LEU 174 HD23 0.00 -0.02 -0.23 -0.04 0.89 0.60 2dgrA4 ARG 175 H 0.01 0.20 0.13 -0.55 8.46 8.24 2dgrA4 ARG 175 HA 0.00 0.18 0.90 -0.75 4.34 4.67 2dgrA4 ARG 175 HB2 0.01 -0.07 0.10 -0.04 1.90 1.89 2dgrA4 ARG 175 HB3 0.01 0.02 -0.02 -0.04 1.80 1.76 2dgrA4 ARG 175 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 2dgrA4 ARG 175 HG3 0.01 -0.01 -0.30 -0.04 1.67 1.33 2dgrA4 ARG 175 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 2dgrA4 ARG 175 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 2dgrA4 SER 176 H 0.00 0.10 0.14 -0.55 8.46 8.15 2dgrA4 SER 176 HA 0.00 0.14 0.50 -0.75 4.49 4.38 2dgrA4 SER 176 HB2 0.00 0.04 0.12 -0.04 3.95 4.06 2dgrA4 SER 176 HB3 0.00 -0.09 0.19 -0.04 3.93 4.00 2dgrA4 GLY 177 H 0.01 0.15 0.12 -0.55 8.43 8.16 2dgrA4 GLY 177 HA2 0.01 0.16 0.34 -0.51 4.01 4.01 2dgrA4 GLY 177 HA3 0.01 0.05 0.40 -0.51 4.01 3.96 2dgrA4 PRO 178 HA 0.01 0.14 0.37 -0.51 4.44 4.44 2dgrA4 PRO 178 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2dgrA4 PRO 178 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2dgrA4 PRO 178 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2dgrA4 PRO 178 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 2dgrA4 PRO 178 HD2 0.01 0.11 0.19 -0.04 3.68 3.94 2dgrA4 PRO 178 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 2dgrA4 SER 179 H 0.01 -0.07 -0.87 -0.55 8.46 6.98 2dgrA4 SER 179 HA 0.01 -0.05 0.31 -0.75 4.49 3.99 2dgrA4 SER 179 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2dgrA4 SER 179 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2dgrA4 SER 180 H 0.00 0.06 0.19 -0.55 8.46 8.16 2dgrA4 SER 180 HA 0.00 0.16 0.50 -0.75 4.49 4.41 2dgrA4 SER 180 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 2dgrA4 SER 180 HB3 0.00 0.03 0.14 -0.04 3.93 4.07 2dgrA4 GLY 181 H 0.00 0.04 -0.34 -0.55 8.43 7.58 2dgrA4 GLY 181 HA2 0.00 0.08 0.04 -0.51 4.01 3.63 2dgrA4 GLY 181 HA3 0.00 0.25 0.63 -0.51 4.01 4.38