============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 36 0.840 24.325 11.241 34.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1iA1 ILE 95 HA -0.00 -0.04 0.21 -0.75 4.18 3.59 1g1iA1 ILE 95 HB -0.00 -0.07 0.15 -0.04 1.89 1.93 1g1iA1 ILE 95 HG12 -0.00 0.04 0.02 -0.04 1.49 1.51 1g1iA1 ILE 95 HG13 -0.00 -0.01 -0.16 -0.04 1.21 1.00 1g1iA1 ILE 95 HG23 -0.00 0.03 0.06 -0.04 0.93 0.97 1g1iA1 ILE 95 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.84 1g1iA1 GLU 96 H -0.00 0.32 0.14 -0.55 8.60 8.52 1g1iA1 GLU 96 HA -0.00 0.07 0.48 -0.75 4.29 4.09 1g1iA1 GLU 96 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 1g1iA1 GLU 96 HB3 -0.00 0.06 0.14 -0.04 1.99 2.15 1g1iA1 GLU 96 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1g1iA1 GLU 96 HG3 -0.00 -0.04 0.12 -0.04 2.34 2.38 1g1iA1 LYS 97 H -0.00 0.12 -0.24 -0.55 8.42 7.75 1g1iA1 LYS 97 HA -0.00 0.12 0.45 -0.75 4.32 4.13 1g1iA1 GLN 98 H -0.00 0.10 -0.24 -0.55 8.47 7.78 1g1iA1 GLN 98 HA -0.00 0.07 0.45 -0.75 4.36 4.14 1g1iA1 GLN 98 HB2 -0.00 0.14 0.17 -0.04 2.15 2.42 1g1iA1 GLN 98 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 1g1iA1 GLN 98 HG2 -0.00 0.04 0.05 -0.04 2.40 2.45 1g1iA1 GLN 98 HG3 -0.00 0.03 0.03 -0.04 2.39 2.40 1g1iA1 GLN 98 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 1g1iA1 GLN 98 HE22 -0.00 0.05 -0.07 -0.04 7.69 7.64 1g1iA1 MET 99 H -0.00 0.65 -0.01 -0.55 8.47 8.56 1g1iA1 MET 99 HA -0.00 0.02 0.38 -0.75 4.52 4.17 1g1iA1 MET 99 HB2 -0.00 0.02 0.19 -0.04 2.15 2.33 1g1iA1 MET 99 HB3 -0.00 0.00 -0.00 -0.04 2.03 1.99 1g1iA1 MET 99 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 1g1iA1 MET 99 HG3 -0.00 -0.00 -0.01 -0.04 2.56 2.50 1g1iA1 MET 99 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.06 1g1iA1 ASP 100 H -0.00 0.53 -0.20 -0.55 8.40 8.18 1g1iA1 ASP 100 HA -0.00 -0.01 0.38 -0.75 4.63 4.25 1g1iA1 ASP 100 HB2 -0.00 0.25 0.22 -0.04 2.71 3.15 1g1iA1 ASP 100 HB3 -0.00 0.09 0.11 -0.04 2.70 2.85 1g1iA1 ARG 101 H -0.00 0.42 -0.30 -0.55 8.46 8.03 1g1iA1 ARG 101 HA -0.00 -0.02 0.45 -0.75 4.34 4.01 1g1iA1 VAL 102 H -0.00 0.66 -0.03 -0.55 8.24 8.32 1g1iA1 VAL 102 HA -0.00 -0.02 0.44 -0.75 4.13 3.79 1g1iA1 VAL 102 HB -0.00 0.17 0.23 -0.04 2.12 2.49 1g1iA1 VAL 102 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1g1iA1 VAL 102 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1g1iA1 VAL 103 H -0.00 0.60 -0.10 -0.55 8.24 8.18 1g1iA1 VAL 103 HA -0.00 -0.02 0.37 -0.75 4.13 3.73 1g1iA1 VAL 103 HB -0.00 0.17 0.18 -0.04 2.12 2.44 1g1iA1 VAL 103 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1g1iA1 VAL 103 HG23 -0.00 0.04 0.02 -0.04 0.95 0.97 1g1iA1 LYS 104 H -0.00 0.55 -0.07 -0.55 8.42 8.35 1g1iA1 LYS 104 HA -0.00 -0.00 0.46 -0.75 4.32 4.03 1g1iA1 GLU 105 H -0.00 0.68 0.04 -0.55 8.60 8.78 1g1iA1 GLU 105 HA -0.00 -0.02 0.43 -0.75 4.29 3.94 1g1iA1 GLU 105 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 1g1iA1 GLU 105 HB3 -0.00 0.10 0.18 -0.04 1.99 2.23 1g1iA1 GLU 105 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1g1iA1 GLU 105 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.17 1g1iA1 MET 106 H -0.00 0.72 -0.12 -0.55 8.47 8.52 1g1iA1 MET 106 HA -0.00 -0.01 0.43 -0.75 4.52 4.18 1g1iA1 MET 106 HB2 -0.00 0.13 0.19 -0.04 2.15 2.43 1g1iA1 MET 106 HB3 -0.00 -0.05 0.00 -0.04 2.03 1.94 1g1iA1 MET 106 HG2 -0.00 -0.06 0.04 -0.04 2.63 2.58 1g1iA1 MET 106 HG3 -0.00 0.16 0.06 -0.04 2.56 2.74 1g1iA1 MET 106 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1g1iA1 ARG 107 H -0.00 0.58 -0.02 -0.55 8.46 8.46 1g1iA1 ARG 107 HA -0.00 -0.01 0.45 -0.75 4.34 4.02 1g1iA1 ARG 107 HB2 -0.00 0.15 0.19 -0.04 1.90 2.20 1g1iA1 ARG 107 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 1g1iA1 ARG 107 HG2 -0.00 -0.06 0.06 -0.04 1.67 1.63 1g1iA1 ARG 107 HG3 -0.00 0.09 0.12 -0.04 1.67 1.85 1g1iA1 ARG 107 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1g1iA1 ARG 107 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1g1iA1 ARG 108 H -0.00 0.49 -0.24 -0.55 8.46 8.15 1g1iA1 ARG 108 HA -0.00 -0.00 0.50 -0.75 4.34 4.08 1g1iA1 ARG 108 HB2 -0.00 0.06 0.11 -0.04 1.90 2.03 1g1iA1 ARG 108 HB3 -0.00 0.11 0.18 -0.04 1.80 2.04 1g1iA1 ARG 108 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 1g1iA1 ARG 108 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 1g1iA1 ARG 108 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.14 1g1iA1 ARG 108 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1g1iA1 GLN 109 H -0.00 0.66 0.05 -0.55 8.47 8.64 1g1iA1 GLN 109 HA -0.00 0.02 0.49 -0.75 4.36 4.11 1g1iA1 GLN 109 HB2 -0.00 0.07 0.18 -0.04 2.15 2.37 1g1iA1 GLN 109 HB3 -0.00 -0.05 0.08 -0.04 2.02 2.01 1g1iA1 GLN 109 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 1g1iA1 GLN 109 HG3 -0.00 0.12 0.09 -0.04 2.39 2.55 1g1iA1 GLN 109 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1g1iA1 GLN 109 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1g1iA1 LEU 110 H -0.00 0.56 -0.13 -0.55 8.37 8.25 1g1iA1 LEU 110 HA -0.00 0.00 0.47 -0.75 4.35 4.07 1g1iA1 LEU 110 HB2 -0.00 0.07 0.15 -0.04 1.64 1.82 1g1iA1 LEU 110 HB3 -0.00 -0.09 0.01 -0.04 1.64 1.52 1g1iA1 LEU 110 HG -0.00 0.20 0.03 -0.04 1.64 1.83 1g1iA1 LEU 110 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1g1iA1 LEU 110 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1g1iA1 GLU 111 H -0.00 0.41 -0.39 -0.55 8.60 8.07 1g1iA1 GLU 111 HA -0.00 -0.03 0.35 -0.75 4.29 3.85 1g1iA1 GLU 111 HB2 -0.00 0.11 0.19 -0.04 2.09 2.35 1g1iA1 GLU 111 HB3 -0.00 0.22 0.23 -0.04 1.99 2.40 1g1iA1 GLU 111 HG2 0.00 -0.06 0.13 -0.04 2.34 2.37 1g1iA1 GLU 111 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.35 1g1iA1 ILE 113 HA -0.00 -0.10 0.34 -0.75 4.18 3.67 1g1iA1 ILE 113 HB -0.00 0.10 0.13 -0.04 1.89 2.08 1g1iA1 ILE 113 HG12 -0.00 -0.09 0.10 -0.04 1.49 1.46 1g1iA1 ILE 113 HG13 -0.00 0.33 0.16 -0.04 1.21 1.66 1g1iA1 ILE 113 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1g1iA1 ILE 113 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1g1iA1 ASP 114 H -0.00 0.65 -1.26 -0.55 8.40 7.25 1g1iA1 ASP 114 HA -0.00 -0.03 0.45 -0.75 4.63 4.29 1g1iA1 ASP 114 HB2 -0.00 0.11 0.12 -0.04 2.71 2.90 1g1iA1 ASP 114 HB3 -0.00 0.17 0.21 -0.04 2.70 3.03 1g1iA1 LYS 115 H -0.00 0.62 0.35 -0.55 8.42 8.83 1g1iA1 LYS 115 HA 0.00 0.02 0.49 -0.75 4.32 4.08 1g1iA1 LEU 116 H -0.00 0.18 -0.40 -0.55 8.37 7.61 1g1iA1 LEU 116 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1g1iA1 LEU 116 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 1g1iA1 LEU 116 HB3 -0.00 0.23 0.14 -0.04 1.64 1.97 1g1iA1 LEU 116 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 1g1iA1 LEU 116 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1g1iA1 LEU 116 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1g1iA1 THR 117 H -0.00 0.59 -0.06 -0.55 8.28 8.26 1g1iA1 THR 117 HA -0.00 -0.00 0.41 -0.75 4.39 4.04 1g1iA1 THR 117 HB -0.00 -0.07 0.06 -0.04 4.32 4.27 1g1iA1 THR 117 HG23 -0.00 0.07 0.07 -0.04 1.22 1.31 1g1iA1 THR 118 H -0.00 0.45 -0.20 -0.55 8.28 7.98 1g1iA1 THR 118 HA 0.00 0.02 0.49 -0.75 4.39 4.14 1g1iA1 THR 118 HB 0.00 0.17 0.19 -0.04 4.32 4.64 1g1iA1 THR 118 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1g1iA1 ARG 119 H 0.00 0.51 -0.11 -0.55 8.46 8.30 1g1iA1 ARG 119 HA 0.00 0.01 0.53 -0.75 4.34 4.13 1g1iA1 ARG 119 HB2 0.00 0.13 0.17 -0.04 1.90 2.15 1g1iA1 ARG 119 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 1g1iA1 ARG 119 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 1g1iA1 ARG 119 HG3 0.00 0.15 0.07 -0.04 1.67 1.85 1g1iA1 ARG 119 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1g1iA1 ARG 119 HD3 0.00 0.01 -0.04 -0.04 3.22 3.14 1g1iA1 GLU 120 H -0.00 0.51 -0.19 -0.55 8.60 8.38 1g1iA1 GLU 120 HA -0.00 -0.00 0.45 -0.75 4.29 3.98 1g1iA1 GLU 120 HB2 -0.00 0.18 0.17 -0.04 2.09 2.40 1g1iA1 GLU 120 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1g1iA1 GLU 120 HG2 -0.00 0.31 0.07 -0.04 2.34 2.68 1g1iA1 GLU 120 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.28 1g1iA1 ILE 121 H -0.00 0.42 -0.27 -0.55 8.25 7.85 1g1iA1 ILE 121 HA -0.00 0.00 0.45 -0.75 4.18 3.87 1g1iA1 ILE 121 HB 0.00 0.27 0.19 -0.04 1.89 2.31 1g1iA1 ILE 121 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.45 1g1iA1 ILE 121 HG13 -0.00 0.18 0.13 -0.04 1.21 1.48 1g1iA1 ILE 121 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1g1iA1 ILE 121 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 1g1iA1 GLU 122 H 0.00 0.36 -0.20 -0.55 8.60 8.21 1g1iA1 GLU 122 HA 0.00 0.02 0.49 -0.75 4.29 4.05 1g1iA1 GLU 122 HB2 0.00 0.24 0.23 -0.04 2.09 2.52 1g1iA1 GLU 122 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1g1iA1 GLU 122 HG2 0.00 0.08 0.08 -0.04 2.34 2.46 1g1iA1 GLU 122 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1g1iA1 GLN 123 H 0.00 0.45 -0.14 -0.55 8.47 8.24 1g1iA1 GLN 123 HA 0.00 0.00 0.42 -0.75 4.36 4.04 1g1iA1 GLN 123 HB2 0.00 0.16 0.23 -0.04 2.15 2.50 1g1iA1 GLN 123 HB3 0.00 -0.04 -0.00 -0.04 2.02 1.94 1g1iA1 GLN 123 HG2 0.00 -0.04 0.04 -0.04 2.40 2.37 1g1iA1 GLN 123 HG3 0.00 0.08 0.06 -0.04 2.39 2.48 1g1iA1 GLN 123 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1g1iA1 GLN 123 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1g1iA1 VAL 124 H 0.00 0.58 -0.07 -0.55 8.24 8.21 1g1iA1 VAL 124 HA -0.00 0.01 0.41 -0.75 4.13 3.80 1g1iA1 VAL 124 HB -0.00 0.03 0.13 -0.04 2.12 2.23 1g1iA1 VAL 124 HG13 -0.00 0.03 0.13 -0.04 0.97 1.09 1g1iA1 VAL 124 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 1g1iA1 GLU 125 H 0.00 0.54 -0.17 -0.55 8.60 8.42 1g1iA1 GLU 125 HA 0.01 -0.00 0.46 -0.75 4.29 4.01 1g1iA1 GLU 125 HB2 0.01 0.14 0.22 -0.04 2.09 2.41 1g1iA1 GLU 125 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1g1iA1 GLU 125 HG2 0.00 0.09 0.10 -0.04 2.34 2.50 1g1iA1 GLU 125 HG3 0.00 -0.03 0.03 -0.04 2.34 2.31 1g1iA1 LEU 126 H 0.01 0.61 -0.12 -0.55 8.37 8.32 1g1iA1 LEU 126 HA 0.01 0.01 0.50 -0.75 4.35 4.12 1g1iA1 LEU 126 HB2 0.01 0.05 0.12 -0.04 1.64 1.77 1g1iA1 LEU 126 HB3 0.01 0.09 0.17 -0.04 1.64 1.86 1g1iA1 LEU 126 HG 0.01 -0.02 -0.08 -0.04 1.64 1.52 1g1iA1 LEU 126 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 1g1iA1 LEU 126 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1g1iA1 LEU 127 H 0.01 0.63 -0.13 -0.55 8.37 8.34 1g1iA1 LEU 127 HA 0.03 -0.00 0.47 -0.75 4.35 4.09 1g1iA1 LEU 127 HB2 0.01 0.13 0.20 -0.04 1.64 1.94 1g1iA1 LEU 127 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 1g1iA1 LEU 127 HG 0.01 0.14 0.08 -0.04 1.64 1.82 1g1iA1 LEU 127 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1g1iA1 LEU 127 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 1g1iA1 LYS 128 H 0.02 0.55 -0.11 -0.55 8.42 8.32 1g1iA1 LYS 128 HA 0.07 0.00 0.46 -0.75 4.32 4.10 1g1iA1 LYS 128 HB2 0.03 0.12 0.16 -0.04 1.87 2.13 1g1iA1 LYS 128 HB3 0.04 -0.05 0.06 -0.04 1.79 1.80 1g1iA1 LYS 128 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 1g1iA1 LYS 128 HG3 0.01 0.35 0.14 -0.04 1.46 1.92 1g1iA1 LYS 128 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1g1iA1 LYS 128 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1g1iA1 LYS 128 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1g1iA1 LYS 128 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1g1iA1 ARG 129 H 0.03 0.45 -0.20 -0.55 8.46 8.19 1g1iA1 ARG 129 HA 0.03 0.01 0.43 -0.75 4.34 4.05 1g1iA1 ARG 129 HB2 0.02 0.12 0.16 -0.04 1.90 2.16 1g1iA1 ARG 129 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 1g1iA1 ARG 129 HG2 0.02 -0.06 0.04 -0.04 1.67 1.64 1g1iA1 ARG 129 HG3 0.02 0.24 0.10 -0.04 1.67 1.98 1g1iA1 ARG 129 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 1g1iA1 ARG 129 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1g1iA1 ILE 130 H 0.04 0.52 -0.13 -0.55 8.25 8.13 1g1iA1 ILE 130 HA 0.02 0.01 0.44 -0.75 4.18 3.89 1g1iA1 ILE 130 HB 0.05 0.10 0.19 -0.04 1.89 2.19 1g1iA1 ILE 130 HG12 0.02 -0.05 0.04 -0.04 1.49 1.45 1g1iA1 ILE 130 HG13 0.02 0.15 0.10 -0.04 1.21 1.44 1g1iA1 ILE 130 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.76 1g1iA1 ILE 130 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1g1iA1 TYR 131 H 0.16 0.62 -0.11 -0.55 8.29 8.40 1g1iA1 TYR 131 HA 0.00 -0.00 0.35 -0.75 4.56 4.16 1g1iA1 TYR 131 HB2 0.00 0.02 0.12 -0.04 3.06 3.16 1g1iA1 TYR 131 HB3 0.00 0.10 0.17 -0.04 2.98 3.21 1g1iA1 TYR 131 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1g1iA1 TYR 131 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1g1iA1 ASP 132 H 0.08 0.55 -0.14 -0.55 8.40 8.34 1g1iA1 ASP 132 HA -0.09 0.00 0.40 -0.75 4.63 4.19 1g1iA1 ASP 132 HB2 0.02 0.11 0.16 -0.04 2.71 2.95 1g1iA1 ASP 132 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 1g1iA1 LYS 133 H -0.03 0.47 -0.26 -0.55 8.42 8.05 1g1iA1 LYS 133 HA -0.04 -0.02 0.42 -0.75 4.32 3.93 1g1iA1 LYS 133 HB2 -0.01 0.16 0.20 -0.04 1.87 2.17 1g1iA1 LYS 133 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.68 1g1iA1 LYS 133 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1g1iA1 LYS 133 HG3 -0.02 -0.04 0.09 -0.04 1.46 1.45 1g1iA1 LYS 133 HD2 -0.01 0.07 0.04 -0.04 1.69 1.75 1g1iA1 LYS 133 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1g1iA1 LYS 133 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1g1iA1 LYS 133 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1g1iA1 LEU 134 H -0.16 0.48 -0.63 -0.55 8.37 7.51 1g1iA1 LEU 134 HA -0.09 0.10 0.84 -0.75 4.35 4.45 1g1iA1 LEU 134 HB2 -0.24 0.15 0.10 -0.04 1.64 1.62 1g1iA1 LEU 134 HB3 -0.12 -0.12 0.15 -0.04 1.64 1.51 1g1iA1 LEU 134 HG -0.05 0.10 -0.14 -0.04 1.64 1.51 1g1iA1 LEU 134 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 1g1iA1 LEU 134 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1g1iA1 THR 135 H -0.18 0.49 -0.16 -0.55 8.28 7.88 1g1iA1 THR 135 HA -0.17 0.08 1.00 -0.75 4.39 4.54 1g1iA1 THR 135 HB -0.12 -0.01 -0.03 -0.04 4.32 4.12 1g1iA1 THR 135 HG23 -0.68 0.07 -0.12 -0.04 1.22 0.45 1g1iA1 VAL 136 H -0.06 0.12 0.11 -0.55 8.24 7.85 1g1iA1 VAL 136 HA -0.04 -0.03 0.36 -0.75 4.13 3.67 1g1iA1 VAL 136 HB -0.02 -0.00 0.16 -0.04 2.12 2.21 1g1iA1 VAL 136 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1g1iA1 VAL 136 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 1g1iA1 GLN 137 H -0.03 0.08 0.16 -0.55 8.47 8.13 1g1iA1 GLN 137 HA -0.01 0.19 0.63 -0.75 4.36 4.41 1g1iA1 GLN 137 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 1g1iA1 GLN 137 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.01 1g1iA1 GLN 137 HG2 -0.03 0.34 0.09 -0.04 2.40 2.76 1g1iA1 GLN 137 HG3 -0.02 -0.08 0.03 -0.04 2.39 2.28 1g1iA1 GLN 137 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 1g1iA1 GLN 137 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.60