============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 23 0.900 -6.027 119.817 47.564 -99.200 -91.000 TYR 31 0.840 -11.962 128.630 59.495 -99.200 -91.000 TYR 32 0.840 -12.787 124.014 60.449 -99.200 -91.000 TRP 35 1.040 -1.827 124.560 64.730 -99.200 -91.000 TRP6 35 1.020 -1.074 122.333 64.397 -99.200 -91.000 HIS 56 0.900 -3.362 128.582 44.219 -99.200 -91.000 TYR 57 0.840 -2.651 124.466 42.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugE1 ASP 105 HA 0.00 0.06 0.19 -0.75 4.63 4.12 3hugE1 ASP 105 HB2 0.00 0.14 0.10 -0.04 2.71 2.91 3hugE1 ASP 105 HB3 0.00 -0.27 0.08 -0.04 2.70 2.47 3hugE1 GLU 106 H 0.00 0.18 0.15 -0.55 8.60 8.38 3hugE1 GLU 106 HA 0.00 0.16 0.70 -0.75 4.29 4.40 3hugE1 VAL 107 H 0.00 0.10 -0.05 -0.55 8.24 7.74 3hugE1 VAL 107 HA -0.00 0.11 0.39 -0.75 4.13 3.88 3hugE1 VAL 107 HB -0.00 -0.00 0.10 -0.04 2.12 2.18 3hugE1 VAL 107 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 3hugE1 VAL 107 HG23 -0.00 0.01 0.02 -0.04 0.95 0.95 3hugE1 ASN 108 H 0.00 0.15 -0.24 -0.55 8.53 7.89 3hugE1 ASN 108 HA -0.00 0.12 0.64 -0.75 4.76 4.76 3hugE1 ASN 108 HB2 -0.00 0.18 0.09 -0.04 2.88 3.11 3hugE1 ASN 108 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.77 3hugE1 ASN 108 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 3hugE1 ASN 108 HD22 -0.00 0.13 0.04 -0.04 7.74 7.87 3hugE1 ALA 109 H 0.00 0.29 -0.26 -0.55 8.40 7.89 3hugE1 ALA 109 HA 0.00 0.07 0.46 -0.75 4.34 4.12 3hugE1 ALA 109 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 3hugE1 ALA 110 H 0.00 0.40 -0.27 -0.55 8.40 7.99 3hugE1 ALA 110 HA 0.00 0.04 0.44 -0.75 4.34 4.06 3hugE1 ALA 110 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3hugE1 LEU 111 H -0.00 0.45 -0.20 -0.55 8.37 8.07 3hugE1 LEU 111 HA -0.00 0.02 0.46 -0.75 4.35 4.07 3hugE1 LEU 111 HB2 -0.00 0.00 0.15 -0.04 1.64 1.75 3hugE1 LEU 111 HB3 -0.00 0.08 0.21 -0.04 1.64 1.89 3hugE1 LEU 111 HG -0.00 0.03 -0.20 -0.04 1.64 1.43 3hugE1 LEU 111 HD13 -0.00 -0.03 0.09 -0.04 0.93 0.95 3hugE1 LEU 111 HD23 -0.00 0.00 0.01 -0.04 0.89 0.85 3hugE1 ASP 112 H -0.00 0.62 -0.17 -0.55 8.40 8.30 3hugE1 ASP 112 HA -0.00 0.03 0.41 -0.75 4.63 4.32 3hugE1 ASP 112 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 3hugE1 ASP 112 HB3 -0.00 -0.05 -0.06 -0.04 2.70 2.55 3hugE1 ARG 113 H 0.00 0.48 -0.30 -0.55 8.46 8.08 3hugE1 ARG 113 HA 0.00 0.01 0.53 -0.75 4.34 4.13 3hugE1 ARG 113 HB2 0.00 0.12 0.19 -0.04 1.90 2.17 3hugE1 ARG 113 HB3 0.00 -0.06 0.03 -0.04 1.80 1.74 3hugE1 ARG 113 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 3hugE1 ARG 113 HG3 0.01 0.22 0.08 -0.04 1.67 1.94 3hugE1 ARG 113 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3hugE1 ARG 113 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.16 3hugE1 LEU 114 H -0.00 0.49 -0.10 -0.55 8.37 8.22 3hugE1 LEU 114 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 3hugE1 LEU 114 HB2 -0.00 0.22 0.22 -0.04 1.64 2.04 3hugE1 LEU 114 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 3hugE1 LEU 114 HG -0.00 0.20 0.09 -0.04 1.64 1.89 3hugE1 LEU 114 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3hugE1 LEU 114 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 3hugE1 LEU 115 H -0.00 0.54 -0.14 -0.55 8.37 8.22 3hugE1 LEU 115 HA -0.00 0.01 0.36 -0.75 4.35 3.96 3hugE1 LEU 115 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 3hugE1 LEU 115 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 3hugE1 LEU 115 HG -0.00 0.16 0.07 -0.04 1.64 1.82 3hugE1 LEU 115 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 3hugE1 LEU 115 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 3hugE1 ILE 116 H -0.00 0.57 -0.19 -0.55 8.25 8.07 3hugE1 ILE 116 HA -0.00 0.00 0.39 -0.75 4.18 3.82 3hugE1 ILE 116 HB 0.00 0.08 0.18 -0.04 1.89 2.11 3hugE1 ILE 116 HG12 -0.01 -0.08 0.02 -0.04 1.49 1.37 3hugE1 ILE 116 HG13 -0.01 0.12 0.11 -0.04 1.21 1.39 3hugE1 ILE 116 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 3hugE1 ILE 116 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 3hugE1 ALA 117 H -0.00 0.60 -0.12 -0.55 8.40 8.33 3hugE1 ALA 117 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 3hugE1 ALA 117 HB3 -0.02 0.03 0.11 -0.04 1.41 1.50 3hugE1 ASP 118 H -0.01 0.66 -0.10 -0.55 8.40 8.40 3hugE1 ASP 118 HA -0.00 -0.03 0.40 -0.75 4.63 4.24 3hugE1 ASP 118 HB2 -0.00 0.11 0.12 -0.04 2.71 2.90 3hugE1 ASP 118 HB3 -0.00 0.17 0.14 -0.04 2.70 2.97 3hugE1 ALA 119 H -0.00 0.59 -0.20 -0.55 8.40 8.24 3hugE1 ALA 119 HA 0.00 -0.00 0.43 -0.75 4.34 4.01 3hugE1 ALA 119 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3hugE1 LEU 120 H 0.01 0.60 -0.05 -0.55 8.37 8.37 3hugE1 LEU 120 HA 0.02 -0.06 0.40 -0.75 4.35 3.96 3hugE1 LEU 120 HB2 0.00 0.21 0.23 -0.04 1.64 2.05 3hugE1 LEU 120 HB3 0.01 -0.07 -0.00 -0.04 1.64 1.53 3hugE1 LEU 120 HG 0.03 0.05 0.05 -0.04 1.64 1.73 3hugE1 LEU 120 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 3hugE1 LEU 120 HD23 0.07 -0.03 0.02 -0.04 0.89 0.90 3hugE1 ALA 121 H 0.00 0.48 -0.27 -0.55 8.40 8.06 3hugE1 ALA 121 HA 0.00 -0.00 0.47 -0.75 4.34 4.05 3hugE1 ALA 121 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 3hugE1 GLN 122 H 0.01 0.42 -0.28 -0.55 8.47 8.07 3hugE1 GLN 122 HA 0.01 0.06 0.59 -0.75 4.36 4.26 3hugE1 GLN 122 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 3hugE1 GLN 122 HB3 0.01 -0.12 0.15 -0.04 2.02 2.03 3hugE1 GLN 122 HG2 0.00 -0.07 -0.01 -0.04 2.40 2.28 3hugE1 GLN 122 HG3 0.00 0.36 0.07 -0.04 2.39 2.79 3hugE1 GLN 122 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 3hugE1 GLN 122 HE22 0.00 0.03 -0.14 -0.04 7.69 7.54 3hugE1 LEU 123 H 0.03 0.33 -0.46 -0.55 8.37 7.73 3hugE1 LEU 123 HA 0.07 -0.00 0.60 -0.75 4.35 4.27 3hugE1 LEU 123 HB2 0.05 0.31 0.14 -0.04 1.64 2.09 3hugE1 LEU 123 HB3 0.10 -0.07 -0.00 -0.04 1.64 1.62 3hugE1 LEU 123 HG 0.14 -0.16 -0.04 -0.04 1.64 1.54 3hugE1 LEU 123 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 3hugE1 LEU 123 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 3hugE1 SER 124 H -0.01 0.04 0.17 -0.55 8.46 8.12 3hugE1 SER 124 HA -0.04 0.19 0.56 -0.75 4.49 4.45 3hugE1 SER 124 HB2 -0.13 -0.03 0.19 -0.04 3.95 3.94 3hugE1 SER 124 HB3 -0.17 0.14 0.18 -0.04 3.93 4.03 3hugE1 ALA 125 H -0.03 0.18 0.19 -0.55 8.40 8.19 3hugE1 ALA 125 HA 0.01 0.19 0.43 -0.75 4.34 4.21 3hugE1 ALA 125 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3hugE1 GLU 126 H -0.04 0.05 -0.15 -0.55 8.60 7.91 3hugE1 GLU 126 HA 0.04 0.15 0.42 -0.75 4.29 4.14 3hugE1 GLU 126 HB2 -0.08 -0.04 0.07 -0.04 2.09 2.00 3hugE1 GLU 126 HB3 0.04 0.04 -0.02 -0.04 1.99 2.00 3hugE1 GLU 126 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 3hugE1 GLU 126 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.26 3hugE1 HIS 127 H -0.00 0.05 -0.27 -0.55 8.41 7.63 3hugE1 HIS 127 HA 0.05 0.08 0.48 -0.75 4.63 4.48 3hugE1 HIS 127 HB2 0.03 0.03 0.12 -0.04 3.26 3.41 3hugE1 HIS 127 HB3 0.03 0.06 0.03 -0.04 3.20 3.28 3hugE1 HIS 127 HD2 0.07 -0.02 -0.10 -0.04 6.97 6.87 3hugE1 HIS 127 HE1 0.05 0.06 -0.07 -0.04 7.75 7.74 3hugE1 ARG 128 H 0.09 0.60 -0.17 -0.55 8.46 8.44 3hugE1 ARG 128 HA 0.07 0.02 0.40 -0.75 4.34 4.07 3hugE1 ARG 128 HB2 0.05 0.17 0.08 -0.04 1.90 2.15 3hugE1 ARG 128 HB3 0.03 0.03 0.07 -0.04 1.80 1.89 3hugE1 ARG 128 HG2 0.02 -0.07 -0.09 -0.04 1.67 1.49 3hugE1 ARG 128 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 3hugE1 ARG 128 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.05 3hugE1 ARG 128 HD3 0.01 0.31 -0.02 -0.04 3.22 3.48 3hugE1 ALA 129 H 0.06 0.42 -0.38 -0.55 8.40 7.96 3hugE1 ALA 129 HA 0.03 0.02 0.29 -0.75 4.34 3.92 3hugE1 ALA 129 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 3hugE1 VAL 130 H 0.08 0.36 -0.20 -0.55 8.24 7.94 3hugE1 VAL 130 HA 0.08 0.05 0.61 -0.75 4.13 4.11 3hugE1 VAL 130 HB 0.07 -0.04 0.03 -0.04 2.12 2.14 3hugE1 VAL 130 HG13 0.09 0.00 0.00 -0.04 0.97 1.03 3hugE1 VAL 130 HG23 0.09 0.03 -0.01 -0.04 0.95 1.01 3hugE1 ILE 131 H 0.06 0.58 -0.05 -0.55 8.25 8.29 3hugE1 ILE 131 HA 0.04 -0.01 0.39 -0.75 4.18 3.84 3hugE1 ILE 131 HB 0.08 0.10 0.13 -0.04 1.89 2.16 3hugE1 ILE 131 HG12 0.04 0.24 0.03 -0.04 1.49 1.75 3hugE1 ILE 131 HG13 0.02 0.02 -0.05 -0.04 1.21 1.15 3hugE1 ILE 131 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 3hugE1 ILE 131 HD13 -0.03 -0.04 -0.08 -0.04 0.88 0.69 3hugE1 GLN 132 H 0.07 0.71 -0.11 -0.55 8.47 8.59 3hugE1 GLN 132 HA 0.32 -0.04 0.33 -0.75 4.36 4.22 3hugE1 GLN 132 HB2 0.05 -0.03 0.06 -0.04 2.15 2.19 3hugE1 GLN 132 HB3 0.03 0.22 0.11 -0.04 2.02 2.33 3hugE1 GLN 132 HG2 -0.06 0.00 -0.07 -0.04 2.40 2.23 3hugE1 GLN 132 HG3 -0.12 0.05 -0.45 -0.04 2.39 1.82 3hugE1 GLN 132 HE21 -0.10 0.01 -0.04 -0.04 6.97 6.80 3hugE1 GLN 132 HE22 -0.08 0.01 -0.01 -0.04 7.69 7.57 3hugE1 ARG 133 H -0.02 0.41 -0.29 -0.55 8.46 8.01 3hugE1 ARG 133 HA -0.45 0.05 0.46 -0.75 4.34 3.64 3hugE1 ARG 133 HB2 0.01 0.19 0.18 -0.04 1.90 2.24 3hugE1 ARG 133 HB3 0.10 -0.07 -0.04 -0.04 1.80 1.75 3hugE1 ARG 133 HG2 -1.06 -0.04 -0.01 -0.04 1.67 0.52 3hugE1 ARG 133 HG3 -0.34 -0.01 -0.04 -0.04 1.67 1.24 3hugE1 ARG 133 HD2 0.28 -0.07 -0.02 -0.04 3.22 3.38 3hugE1 ARG 133 HD3 0.24 -0.01 -0.04 -0.04 3.22 3.37 3hugE1 SER 134 H 0.03 0.64 -0.03 -0.55 8.46 8.56 3hugE1 SER 134 HA 0.09 0.13 0.44 -0.75 4.49 4.39 3hugE1 SER 134 HB2 0.06 -0.04 0.02 -0.04 3.95 3.95 3hugE1 SER 134 HB3 0.07 -0.06 0.08 -0.04 3.93 3.98 3hugE1 TYR 135 H 0.05 0.71 0.07 -0.55 8.29 8.58 3hugE1 TYR 135 HA -0.14 0.13 0.44 -0.75 4.56 4.24 3hugE1 TYR 135 HB2 -0.19 -0.06 0.06 -0.04 3.06 2.83 3hugE1 TYR 135 HB3 -0.42 0.05 0.11 -0.04 2.98 2.68 3hugE1 TYR 135 HD2 -1.11 -0.01 -0.12 -0.04 7.15 5.86 3hugE1 TYR 135 HE2 -0.24 -0.01 -0.04 -0.04 6.85 6.52 3hugE1 TYR 136 H 0.04 0.24 0.06 -0.55 8.29 8.08 3hugE1 TYR 136 HA -0.17 0.13 0.61 -0.75 4.56 4.37 3hugE1 TYR 136 HB2 -0.05 0.13 0.19 -0.04 3.06 3.28 3hugE1 TYR 136 HB3 -0.05 -0.02 0.10 -0.04 2.98 2.96 3hugE1 TYR 136 HD2 0.06 0.01 0.01 -0.04 7.15 7.19 3hugE1 TYR 136 HE2 0.11 -0.01 -0.05 -0.04 6.85 6.86 3hugE1 ARG 137 H -0.18 0.27 -0.19 -0.55 8.46 7.81 3hugE1 ARG 137 HA -0.17 0.17 0.90 -0.75 4.34 4.48 3hugE1 ARG 137 HB2 -1.04 0.17 0.12 -0.04 1.90 1.11 3hugE1 ARG 137 HB3 -0.97 -0.08 0.08 -0.04 1.80 0.80 3hugE1 ARG 137 HG2 -0.35 0.00 -0.07 -0.04 1.67 1.21 3hugE1 ARG 137 HG3 -0.40 0.09 -0.10 -0.04 1.67 1.21 3hugE1 ARG 137 HD2 -1.78 -0.04 -0.02 -0.04 3.22 1.34 3hugE1 ARG 137 HD3 -0.98 -0.03 -0.02 -0.04 3.22 2.15 3hugE1 GLY 138 H -0.15 0.11 -0.52 -0.55 8.43 7.32 3hugE1 GLY 138 HA2 -0.05 0.19 0.35 -0.51 4.01 3.99 3hugE1 GLY 138 HA3 -0.01 -0.03 0.42 -0.51 4.01 3.88 3hugE1 TRP 139 H 0.13 0.48 0.06 -0.55 7.97 8.09 3hugE1 TRP 139 HA -0.01 0.12 0.67 -0.75 4.62 4.66 3hugE1 TRP 139 HB2 0.01 0.06 -0.16 -0.04 3.23 3.10 3hugE1 TRP 139 HB3 0.01 -0.09 -0.16 -0.04 3.23 2.95 3hugE1 TRP 139 HD1 -0.00 0.18 -0.36 -0.04 7.22 6.99 3hugE1 TRP 139 HE1 0.00 0.02 -0.03 -0.04 10.20 10.16 3hugE1 TRP 139 HE3 0.02 -0.08 -0.19 -0.04 7.59 7.30 3hugE1 TRP 139 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.40 3hugE1 TRP 139 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.07 3hugE1 TRP 139 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 3hugE1 SER 140 H 0.08 0.12 0.16 -0.55 8.46 8.28 3hugE1 SER 140 HA 0.07 0.18 0.53 -0.75 4.49 4.52 3hugE1 SER 140 HB2 0.01 0.15 0.16 -0.04 3.95 4.23 3hugE1 SER 140 HB3 -0.02 0.10 0.19 -0.04 3.93 4.16 3hugE1 THR 141 H 0.05 0.21 0.19 -0.55 8.28 8.18 3hugE1 THR 141 HA 0.07 0.14 0.46 -0.75 4.39 4.31 3hugE1 THR 141 HB 0.03 0.03 0.19 -0.04 4.32 4.53 3hugE1 THR 141 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 3hugE1 ALA 142 H 0.01 0.09 -0.11 -0.55 8.40 7.85 3hugE1 ALA 142 HA 0.00 0.08 0.40 -0.75 4.34 4.07 3hugE1 ALA 142 HB3 -0.02 0.04 0.06 -0.04 1.41 1.44 3hugE1 GLN 143 H -0.04 0.03 -0.34 -0.55 8.47 7.57 3hugE1 GLN 143 HA -0.19 0.10 0.48 -0.75 4.36 3.99 3hugE1 GLN 143 HB2 -0.16 0.08 0.04 -0.04 2.15 2.07 3hugE1 GLN 143 HB3 -0.76 0.08 -0.00 -0.04 2.02 1.30 3hugE1 GLN 143 HG2 -0.31 0.07 0.02 -0.04 2.40 2.14 3hugE1 GLN 143 HG3 -0.15 -0.12 0.03 -0.04 2.39 2.10 3hugE1 GLN 143 HE21 -0.19 0.09 0.04 -0.04 6.97 6.87 3hugE1 GLN 143 HE22 -0.27 0.01 0.02 -0.04 7.69 7.41 3hugE1 ILE 144 H 0.10 0.42 -0.32 -0.55 8.25 7.89 3hugE1 ILE 144 HA 0.35 0.10 0.49 -0.75 4.18 4.37 3hugE1 ILE 144 HB 0.14 0.04 0.09 -0.04 1.89 2.12 3hugE1 ILE 144 HG12 0.38 -0.03 -0.09 -0.04 1.49 1.71 3hugE1 ILE 144 HG13 0.41 0.05 -0.17 -0.04 1.21 1.45 3hugE1 ILE 144 HG23 0.15 -0.01 -0.12 -0.04 0.93 0.92 3hugE1 ILE 144 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 3hugE1 ALA 145 H 0.05 0.41 -0.18 -0.55 8.40 8.14 3hugE1 ALA 145 HA 0.05 -0.02 0.21 -0.75 4.34 3.83 3hugE1 ALA 145 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 3hugE1 THR 146 H -0.01 0.31 -0.37 -0.55 8.28 7.66 3hugE1 THR 146 HA -0.01 0.05 0.40 -0.75 4.39 4.08 3hugE1 THR 146 HB -0.10 0.07 0.15 -0.04 4.32 4.40 3hugE1 THR 146 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.02 3hugE1 ASP 147 H 0.01 0.53 -0.07 -0.55 8.40 8.32 3hugE1 ASP 147 HA 0.04 0.02 0.36 -0.75 4.63 4.29 3hugE1 ASP 147 HB2 0.09 0.05 0.15 -0.04 2.71 2.95 3hugE1 ASP 147 HB3 0.34 0.03 0.09 -0.04 2.70 3.12 3hugE1 LEU 148 H 0.08 0.30 -0.52 -0.55 8.37 7.68 3hugE1 LEU 148 HA 0.08 0.14 0.55 -0.75 4.35 4.36 3hugE1 LEU 148 HB2 0.09 0.12 -0.01 -0.04 1.64 1.79 3hugE1 LEU 148 HB3 0.07 -0.08 0.02 -0.04 1.64 1.61 3hugE1 LEU 148 HG 0.14 0.02 -0.10 -0.04 1.64 1.66 3hugE1 LEU 148 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 3hugE1 LEU 148 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 3hugE1 GLY 149 H 0.04 0.27 -0.24 -0.55 8.43 7.95 3hugE1 GLY 149 HA2 0.02 0.01 0.33 -0.51 4.01 3.87 3hugE1 GLY 149 HA3 0.03 0.00 0.35 -0.51 4.01 3.88 3hugE1 ILE 150 H 0.04 0.35 -0.07 -0.55 8.25 8.02 3hugE1 ILE 150 HA 0.03 0.18 0.86 -0.75 4.18 4.50 3hugE1 ILE 150 HB 0.04 -0.17 0.11 -0.04 1.89 1.82 3hugE1 ILE 150 HG12 0.05 0.06 -0.14 -0.04 1.49 1.43 3hugE1 ILE 150 HG13 0.05 0.01 -0.41 -0.04 1.21 0.81 3hugE1 ILE 150 HG23 0.04 0.08 -0.21 -0.04 0.93 0.80 3hugE1 ILE 150 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.73 3hugE1 ALA 151 H 0.03 0.11 0.14 -0.55 8.40 8.13 3hugE1 ALA 151 HA 0.02 0.21 0.45 -0.75 4.34 4.27 3hugE1 ALA 151 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 3hugE1 GLU 152 H 0.02 0.21 0.21 -0.55 8.60 8.50 3hugE1 GLU 152 HA 0.03 0.16 0.33 -0.75 4.29 4.06 3hugE1 GLU 152 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 3hugE1 GLU 152 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 3hugE1 GLU 152 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 3hugE1 GLU 152 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 3hugE1 GLY 153 H 0.02 0.10 -0.02 -0.55 8.43 7.99 3hugE1 GLY 153 HA2 0.02 0.10 0.53 -0.51 4.01 4.15 3hugE1 GLY 153 HA3 0.02 0.09 0.28 -0.51 4.01 3.90 3hugE1 THR 154 H 0.04 0.16 -0.55 -0.55 8.28 7.38 3hugE1 THR 154 HA 0.06 0.06 0.38 -0.75 4.39 4.14 3hugE1 THR 154 HB 0.05 0.15 0.05 -0.04 4.32 4.52 3hugE1 THR 154 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 3hugE1 VAL 155 H 0.05 0.36 -0.08 -0.55 8.24 8.02 3hugE1 VAL 155 HA 0.07 0.06 0.47 -0.75 4.13 3.98 3hugE1 VAL 155 HB 0.05 0.07 0.14 -0.04 2.12 2.34 3hugE1 VAL 155 HG13 0.08 -0.00 -0.03 -0.04 0.97 0.97 3hugE1 VAL 155 HG23 0.07 0.06 -0.09 -0.04 0.95 0.94 3hugE1 LYS 156 H 0.04 0.36 -0.29 -0.55 8.42 7.98 3hugE1 LYS 156 HA 0.03 0.05 0.41 -0.75 4.32 4.06 3hugE1 LYS 156 HB2 0.02 0.11 0.19 -0.04 1.87 2.15 3hugE1 LYS 156 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 3hugE1 LYS 156 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 3hugE1 LYS 156 HG3 0.02 0.02 0.05 -0.04 1.46 1.52 3hugE1 LYS 156 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3hugE1 LYS 156 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 3hugE1 LYS 156 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3hugE1 LYS 156 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.89 3hugE1 SER 157 H 0.05 0.43 0.03 -0.55 8.46 8.43 3hugE1 SER 157 HA 0.04 0.02 0.48 -0.75 4.49 4.28 3hugE1 SER 157 HB2 0.10 0.05 0.20 -0.04 3.95 4.26 3hugE1 SER 157 HB3 0.22 0.00 -0.05 -0.04 3.93 4.07 3hugE1 ARG 158 H 0.12 0.67 -0.17 -0.55 8.46 8.53 3hugE1 ARG 158 HA 0.26 -0.03 0.32 -0.75 4.34 4.13 3hugE1 ARG 158 HB2 0.12 0.13 0.14 -0.04 1.90 2.25 3hugE1 ARG 158 HB3 0.18 -0.04 -0.04 -0.04 1.80 1.86 3hugE1 ARG 158 HG2 0.19 -0.08 -0.01 -0.04 1.67 1.74 3hugE1 ARG 158 HG3 0.13 0.10 0.05 -0.04 1.67 1.91 3hugE1 ARG 158 HD2 0.10 0.03 -0.07 -0.04 3.22 3.24 3hugE1 ARG 158 HD3 0.13 -0.05 -0.10 -0.04 3.22 3.16 3hugE1 LEU 159 H 0.06 0.63 -0.14 -0.55 8.37 8.38 3hugE1 LEU 159 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 3hugE1 LEU 159 HB2 0.03 0.13 0.20 -0.04 1.64 1.96 3hugE1 LEU 159 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 3hugE1 LEU 159 HG 0.05 -0.01 0.04 -0.04 1.64 1.69 3hugE1 LEU 159 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 3hugE1 LEU 159 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 3hugE1 HIS 160 H 0.05 0.69 -0.04 -0.55 8.41 8.57 3hugE1 HIS 160 HA -0.15 -0.01 0.45 -0.75 4.63 4.17 3hugE1 HIS 160 HB2 -0.18 -0.01 0.13 -0.04 3.26 3.17 3hugE1 HIS 160 HB3 -0.35 0.23 0.27 -0.04 3.20 3.31 3hugE1 HIS 160 HD2 -0.16 -0.01 0.02 -0.04 6.97 6.78 3hugE1 HIS 160 HE1 -0.34 -0.00 -0.04 -0.04 7.75 7.32 3hugE1 TYR 161 H -0.03 0.56 -0.03 -0.55 8.29 8.25 3hugE1 TYR 161 HA -0.22 0.05 0.47 -0.75 4.56 4.11 3hugE1 TYR 161 HB2 0.01 0.04 0.11 -0.04 3.06 3.18 3hugE1 TYR 161 HB3 0.02 -0.04 0.05 -0.04 2.98 2.97 3hugE1 TYR 161 HD2 0.07 0.04 -0.04 -0.04 7.15 7.18 3hugE1 TYR 161 HE2 0.12 -0.02 -0.01 -0.04 6.85 6.89 3hugE1 ALA 162 H -0.27 0.79 -0.04 -0.55 8.40 8.33 3hugE1 ALA 162 HA -0.81 -0.05 0.43 -0.75 4.34 3.15 3hugE1 ALA 162 HB3 -0.17 0.00 0.16 -0.04 1.41 1.36 3hugE1 VAL 163 H -0.15 0.74 -0.06 -0.55 8.24 8.22 3hugE1 VAL 163 HA -0.09 0.03 0.47 -0.75 4.13 3.78 3hugE1 VAL 163 HB -0.12 0.12 0.15 -0.04 2.12 2.24 3hugE1 VAL 163 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 3hugE1 VAL 163 HG23 -0.06 -0.00 0.04 -0.04 0.95 0.88 3hugE1 ARG 164 H -0.21 0.49 -0.13 -0.55 8.46 8.06 3hugE1 ARG 164 HA -0.11 0.01 0.42 -0.75 4.34 3.91 3hugE1 ARG 164 HB2 -0.21 0.08 0.21 -0.04 1.90 1.93 3hugE1 ARG 164 HB3 -0.10 -0.05 0.05 -0.04 1.80 1.66 3hugE1 ARG 164 HG2 -0.20 -0.06 0.05 -0.04 1.67 1.41 3hugE1 ARG 164 HG3 -0.56 0.16 0.09 -0.04 1.67 1.32 3hugE1 ARG 164 HD2 -0.25 -0.02 0.00 -0.04 3.22 2.91 3hugE1 ARG 164 HD3 -0.10 -0.02 0.02 -0.04 3.22 3.08 3hugE1 ALA 165 H -0.09 0.71 -0.15 -0.55 8.40 8.33 3hugE1 ALA 165 HA 0.02 0.00 0.45 -0.75 4.34 4.06 3hugE1 ALA 165 HB3 0.08 0.00 0.12 -0.04 1.41 1.57 3hugE1 LEU 166 H -0.04 0.55 -0.15 -0.55 8.37 8.18 3hugE1 LEU 166 HA 0.00 0.03 0.31 -0.75 4.35 3.94 3hugE1 LEU 166 HB2 -0.04 0.22 0.23 -0.04 1.64 2.01 3hugE1 LEU 166 HB3 -0.04 0.04 0.08 -0.04 1.64 1.67 3hugE1 LEU 166 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 3hugE1 LEU 166 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 3hugE1 LEU 166 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 3hugE1 ARG 167 H -0.04 0.56 -0.22 -0.55 8.46 8.21 3hugE1 ARG 167 HA -0.03 -0.02 0.28 -0.75 4.34 3.81 3hugE1 ARG 167 HB2 -0.05 0.10 0.12 -0.04 1.90 2.02 3hugE1 ARG 167 HB3 -0.04 0.09 0.12 -0.04 1.80 1.93 3hugE1 ARG 167 HG2 -0.03 -0.03 -0.10 -0.04 1.67 1.47 3hugE1 ARG 167 HG3 -0.04 -0.04 0.00 -0.04 1.67 1.56 3hugE1 ARG 167 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3hugE1 ARG 167 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.12 3hugE1 LEU 168 H -0.02 0.47 -0.17 -0.55 8.37 8.11 3hugE1 LEU 168 HA -0.01 -0.01 0.41 -0.75 4.35 3.99 3hugE1 LEU 168 HB2 -0.00 0.19 0.23 -0.04 1.64 2.02 3hugE1 LEU 168 HB3 0.01 0.04 0.07 -0.04 1.64 1.71 3hugE1 LEU 168 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 3hugE1 LEU 168 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 3hugE1 LEU 168 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 3hugE1 THR 169 H 0.00 0.50 -0.14 -0.55 8.28 8.09 3hugE1 THR 169 HA 0.00 -0.01 0.46 -0.75 4.39 4.08 3hugE1 THR 169 HB 0.00 0.12 0.17 -0.04 4.32 4.57 3hugE1 THR 169 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 3hugE1 LEU 170 H -0.01 0.60 -0.08 -0.55 8.37 8.33 3hugE1 LEU 170 HA -0.01 -0.02 0.33 -0.75 4.35 3.90 3hugE1 LEU 170 HB2 -0.02 0.14 0.18 -0.04 1.64 1.91 3hugE1 LEU 170 HB3 -0.02 -0.09 -0.08 -0.04 1.64 1.41 3hugE1 LEU 170 HG -0.02 -0.05 -0.05 -0.04 1.64 1.48 3hugE1 LEU 170 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 3hugE1 LEU 170 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 3hugE1 GLN 171 H -0.01 0.78 -0.04 -0.55 8.47 8.66 3hugE1 GLN 171 HA -0.01 0.22 0.71 -0.75 4.36 4.53 3hugE1 GLN 171 HB2 -0.01 0.11 0.22 -0.04 2.15 2.44 3hugE1 GLN 171 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.94 3hugE1 GLN 171 HG2 -0.01 0.05 -0.06 -0.04 2.40 2.34 3hugE1 GLN 171 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.28 3hugE1 GLN 171 HE21 -0.01 -0.10 -0.05 -0.04 6.97 6.76 3hugE1 GLN 171 HE22 -0.01 0.27 -0.08 -0.04 7.69 7.82 3hugE1 GLU 172 H -0.00 0.70 0.07 -0.55 8.60 8.83 3hugE1 GLU 172 HA -0.00 -0.04 0.28 -0.75 4.29 3.78 3hugE1 GLU 172 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 3hugE1 GLU 172 HB3 -0.00 0.07 0.18 -0.04 1.99 2.20 3hugE1 GLU 172 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.20 3hugE1 GLU 172 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.35 3hugE1 LEU 173 H -0.00 0.63 -0.26 -0.55 8.37 8.19 3hugE1 LEU 173 HA -0.00 0.01 0.42 -0.75 4.35 4.03 3hugE1 LEU 173 HB2 -0.00 0.15 0.10 -0.04 1.64 1.84 3hugE1 LEU 173 HB3 -0.00 -0.09 -0.02 -0.04 1.64 1.49 3hugE1 LEU 173 HG -0.00 -0.07 0.04 -0.04 1.64 1.56 3hugE1 LEU 173 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3hugE1 LEU 173 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.74 3hugE1 GLY 174 H -0.00 0.56 -0.35 -0.55 8.43 8.08 3hugE1 GLY 174 HA2 -0.00 0.02 0.28 -0.51 4.01 3.79 3hugE1 GLY 174 HA3 -0.00 0.05 0.55 -0.51 4.01 4.10 3hugE1 VAL 175 H -0.01 0.49 0.03 -0.55 8.24 8.20 3hugE1 VAL 175 HA -0.01 0.07 0.48 -0.75 4.13 3.93 3hugE1 VAL 175 HB -0.01 0.03 0.09 -0.04 2.12 2.19 3hugE1 VAL 175 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.76 3hugE1 VAL 175 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.81 3hugE1 THR 176 H -0.01 0.31 -0.08 -0.55 8.28 7.95 3hugE1 THR 176 HA -0.01 0.17 0.80 -0.75 4.39 4.59 3hugE1 THR 176 HB -0.02 -0.01 -0.19 -0.04 4.32 4.07 3hugE1 THR 176 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 3hugE1 ARG 177 H -0.01 0.11 -0.00 -0.55 8.46 8.00 3hugE1 ARG 177 HA -0.01 0.13 0.03 -0.75 4.34 3.74 3hugE1 ARG 177 HB2 -0.01 0.00 0.07 -0.04 1.90 1.93 3hugE1 ARG 177 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.80 3hugE1 ARG 177 HG2 -0.01 0.00 0.03 -0.04 1.67 1.66 3hugE1 ARG 177 HG3 -0.00 0.04 0.01 -0.04 1.67 1.68 3hugE1 ARG 177 HD2 -0.00 0.00 0.01 -0.04 3.22 3.18 3hugE1 ARG 177 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17