============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 18 0.840 27.728 41.871 37.522 -99.200 -91.000 HIS 19 0.900 33.933 43.892 33.833 -99.200 -91.000 HIS 41 0.900 23.754 49.008 29.114 -99.200 -91.000 PHE 47 1.000 18.535 34.347 31.630 -99.200 -91.000 TRP 57 1.040 23.127 49.178 43.761 -99.200 -91.000 TRP6 57 1.020 25.043 48.202 42.786 -99.200 -91.000 PHE 63 1.000 25.757 36.835 39.149 -99.200 -91.000 TRP 73 1.040 26.587 42.453 28.329 -99.200 -91.000 TRP6 73 1.020 28.310 40.847 27.996 -99.200 -91.000 TRP 77 1.040 21.825 41.575 27.465 -99.200 -91.000 TRP6 77 1.020 20.916 41.512 25.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hipC1 VAL 102 HA -0.13 -0.05 0.17 -0.75 4.13 3.36 3hipC1 VAL 102 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 3hipC1 PRO 103 HA -0.22 0.03 0.56 -0.51 4.44 4.31 3hipC1 PRO 103 HB2 -0.39 -0.06 0.01 -0.04 2.28 1.80 3hipC1 PRO 103 HB3 -0.22 0.02 0.09 -0.04 2.02 1.87 3hipC1 PRO 103 HG2 -0.82 0.05 0.06 -0.04 2.03 1.27 3hipC1 PRO 103 HG3 -0.43 0.03 0.06 -0.04 2.03 1.65 3hipC1 PRO 103 HD2 -1.70 0.09 0.15 -0.04 3.68 2.18 3hipC1 PRO 103 HD3 -1.40 0.08 0.15 -0.04 3.65 2.44 3hipC1 ALA 104 H -0.12 0.12 0.20 -0.55 8.40 8.05 3hipC1 ALA 104 HA -0.11 0.13 0.38 -0.75 4.34 3.99 3hipC1 ALA 104 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 3hipC1 ASN 105 H -0.12 -0.01 -0.34 -0.55 8.53 7.52 3hipC1 ASN 105 HA -0.07 0.22 0.75 -0.75 4.76 4.91 3hipC1 ASN 105 HB2 -0.03 0.19 0.28 -0.04 2.88 3.27 3hipC1 ASN 105 HB3 -0.04 -0.03 0.05 -0.04 2.79 2.73 3hipC1 ASN 105 HD21 -0.01 -0.06 -0.14 -0.04 7.03 6.78 3hipC1 ASN 105 HD22 -0.01 0.33 -0.06 -0.04 7.74 7.96 3hipC1 ALA 106 H -0.22 0.55 -0.41 -0.55 8.40 7.77 3hipC1 ALA 106 HA -0.13 0.07 0.60 -0.75 4.34 4.12 3hipC1 ALA 106 HB3 -0.52 -0.00 0.04 -0.04 1.41 0.88 3hipC1 VAL 107 H -0.10 0.61 0.25 -0.55 8.24 8.45 3hipC1 VAL 107 HA -0.14 0.02 0.43 -0.75 4.13 3.70 3hipC1 VAL 107 HB -0.63 -0.06 0.03 -0.04 2.12 1.41 3hipC1 VAL 107 HG13 -0.71 0.01 -0.16 -0.04 0.97 0.07 3hipC1 VAL 107 HG23 -0.66 0.02 -0.16 -0.04 0.95 0.12 3hipC1 THR 108 H -0.03 0.10 0.21 -0.55 8.28 8.01 3hipC1 THR 108 HA 0.06 0.21 0.67 -0.75 4.39 4.58 3hipC1 THR 108 HB 0.02 -0.13 0.10 -0.04 4.32 4.27 3hipC1 THR 108 HG23 -0.01 0.08 0.01 -0.04 1.22 1.26 3hipC1 GLU 109 H 0.06 0.20 0.15 -0.55 8.60 8.46 3hipC1 GLU 109 HA 0.07 0.19 0.45 -0.75 4.29 4.24 3hipC1 GLU 109 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 3hipC1 GLU 109 HB3 -0.10 0.09 0.13 -0.04 1.99 2.07 3hipC1 GLU 109 HG2 -0.29 0.27 0.15 -0.04 2.34 2.42 3hipC1 GLU 109 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.22 3hipC1 SER 110 H 0.03 -0.06 -0.48 -0.55 8.46 7.40 3hipC1 SER 110 HA 0.02 0.25 0.77 -0.75 4.49 4.77 3hipC1 SER 110 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 3hipC1 SER 110 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 3hipC1 ASP 111 H 0.04 0.20 -0.25 -0.55 8.40 7.85 3hipC1 ASP 111 HA 0.03 0.13 0.47 -0.75 4.63 4.51 3hipC1 ASP 111 HB2 0.02 -0.04 0.20 -0.04 2.71 2.85 3hipC1 ASP 111 HB3 0.06 0.05 0.17 -0.04 2.70 2.94 3hipC1 PRO 112 HA 0.04 0.12 0.41 -0.51 4.44 4.50 3hipC1 PRO 112 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 3hipC1 PRO 112 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 3hipC1 PRO 112 HG2 0.03 -0.06 0.11 -0.04 2.03 2.07 3hipC1 PRO 112 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 3hipC1 PRO 112 HD2 0.03 0.05 0.28 -0.04 3.68 4.00 3hipC1 PRO 112 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 3hipC1 ALA 113 H 0.07 0.13 -0.16 -0.55 8.40 7.90 3hipC1 ALA 113 HA 0.01 0.14 0.59 -0.75 4.34 4.33 3hipC1 ALA 113 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3hipC1 ALA 114 H 0.18 0.08 -0.34 -0.55 8.40 7.78 3hipC1 ALA 114 HA 0.42 -0.00 0.36 -0.75 4.34 4.37 3hipC1 ALA 114 HB3 0.14 0.04 0.01 -0.04 1.41 1.55 3hipC1 VAL 115 H 0.09 0.64 -0.14 -0.55 8.24 8.28 3hipC1 VAL 115 HA 0.06 0.09 0.36 -0.75 4.13 3.89 3hipC1 VAL 115 HB 0.05 0.02 0.03 -0.04 2.12 2.18 3hipC1 VAL 115 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 3hipC1 VAL 115 HG23 0.04 0.04 -0.13 -0.04 0.95 0.85 3hipC1 ALA 116 H 0.06 0.32 -0.40 -0.55 8.40 7.83 3hipC1 ALA 116 HA 0.04 0.04 0.41 -0.75 4.34 4.08 3hipC1 ALA 116 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3hipC1 LEU 117 H 0.08 0.42 -0.18 -0.55 8.37 8.15 3hipC1 LEU 117 HA 0.03 0.09 0.50 -0.75 4.35 4.22 3hipC1 LEU 117 HB2 0.18 0.07 0.12 -0.04 1.64 1.96 3hipC1 LEU 117 HB3 0.06 -0.21 0.09 -0.04 1.64 1.53 3hipC1 LEU 117 HG -0.07 0.12 0.03 -0.04 1.64 1.68 3hipC1 LEU 117 HD13 -0.30 -0.02 -0.07 -0.04 0.93 0.49 3hipC1 LEU 117 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.71 3hipC1 LYS 118 H 0.12 0.29 -0.57 -0.55 8.42 7.71 3hipC1 LYS 118 HA 0.13 0.10 0.29 -0.75 4.32 4.09 3hipC1 LYS 118 HB2 0.25 0.07 0.23 -0.04 1.87 2.38 3hipC1 LYS 118 HB3 0.30 -0.12 0.21 -0.04 1.79 2.14 3hipC1 LYS 118 HG2 0.14 0.01 0.02 -0.04 1.46 1.59 3hipC1 LYS 118 HG3 0.12 0.19 -0.30 -0.04 1.46 1.43 3hipC1 LYS 118 HD2 0.18 -0.01 -0.04 -0.04 1.69 1.77 3hipC1 LYS 118 HD3 0.20 -0.10 0.01 -0.04 1.68 1.76 3hipC1 TYR 119 H 0.27 0.40 -0.06 -0.55 8.29 8.35 3hipC1 TYR 119 HA 0.18 0.30 0.63 -0.75 4.56 4.92 3hipC1 TYR 119 HB2 0.18 -0.07 -0.02 -0.04 3.06 3.11 3hipC1 TYR 119 HB3 0.08 -0.02 0.04 -0.04 2.98 3.03 3hipC1 TYR 119 HD2 0.00 0.00 -0.30 -0.04 7.15 6.81 3hipC1 TYR 119 HE2 0.01 0.11 -0.15 -0.04 6.85 6.79 3hipC1 HIS 120 H -0.23 0.48 0.27 -0.55 8.41 8.39 3hipC1 HIS 120 HA -0.24 0.11 0.72 -0.75 4.63 4.46 3hipC1 HIS 120 HB2 0.02 0.03 -0.05 -0.04 3.26 3.22 3hipC1 HIS 120 HB3 -0.07 -0.02 -0.14 -0.04 3.20 2.93 3hipC1 HIS 120 HD2 0.11 0.04 -0.18 -0.04 6.97 6.89 3hipC1 HIS 120 HE1 0.01 -0.06 0.01 -0.04 7.75 7.67 3hipC1 ARG 121 H -0.16 0.20 0.08 -0.55 8.46 8.02 3hipC1 ARG 121 HA -0.13 -0.01 0.41 -0.75 4.34 3.86 3hipC1 ARG 121 HB2 0.06 0.00 0.14 -0.04 1.90 2.06 3hipC1 ARG 121 HB3 0.07 0.03 -0.07 -0.04 1.80 1.79 3hipC1 ARG 121 HG2 0.41 0.04 0.03 -0.04 1.67 2.11 3hipC1 ARG 121 HG3 0.31 -0.11 0.12 -0.04 1.67 1.95 3hipC1 ARG 121 HD2 0.44 0.18 0.03 -0.04 3.22 3.83 3hipC1 ARG 121 HD3 0.20 -0.09 0.04 -0.04 3.22 3.33 3hipC1 ASP 122 H 0.02 0.10 -0.37 -0.55 8.40 7.61 3hipC1 ASP 122 HA 0.01 0.21 0.72 -0.75 4.63 4.81 3hipC1 ASP 122 HB2 0.00 0.04 -0.04 -0.04 2.71 2.67 3hipC1 ASP 122 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 3hipC1 ALA 123 H 0.11 0.72 0.18 -0.55 8.40 8.86 3hipC1 ALA 123 HA 0.07 -0.01 0.29 -0.75 4.34 3.93 3hipC1 ALA 123 HB3 0.01 0.09 0.10 -0.04 1.41 1.58 3hipC1 ALA 124 H -0.04 0.01 -0.58 -0.55 8.40 7.24 3hipC1 ALA 124 HA -0.14 0.12 0.24 -0.75 4.34 3.80 3hipC1 ALA 124 HB3 -0.06 0.00 0.03 -0.04 1.41 1.34 3hipC1 SER 125 H -0.16 0.46 -0.37 -0.55 8.46 7.85 3hipC1 SER 125 HA -0.22 0.15 0.70 -0.75 4.49 4.37 3hipC1 SER 125 HB2 -0.39 0.02 0.03 -0.04 3.95 3.57 3hipC1 SER 125 HB3 -0.31 -0.01 0.14 -0.04 3.93 3.70 3hipC1 SER 126 H -0.27 0.38 -0.30 -0.55 8.46 7.72 3hipC1 SER 126 HA -0.17 0.19 0.69 -0.75 4.49 4.45 3hipC1 SER 126 HB2 0.18 0.00 0.02 -0.04 3.95 4.11 3hipC1 SER 126 HB3 0.16 -0.00 -0.01 -0.04 3.93 4.03 3hipC1 GLU 127 H 0.01 0.26 0.08 -0.55 8.60 8.41 3hipC1 GLU 127 HA -0.16 0.11 0.60 -0.75 4.29 4.09 3hipC1 GLU 127 HB2 0.09 0.06 0.15 -0.04 2.09 2.34 3hipC1 GLU 127 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 3hipC1 GLU 127 HG2 0.07 0.03 0.09 -0.04 2.34 2.49 3hipC1 GLU 127 HG3 0.09 0.05 0.06 -0.04 2.34 2.49 3hipC1 ARG 128 H -0.69 0.40 -0.79 -0.55 8.46 6.82 3hipC1 ARG 128 HA -1.10 0.12 0.51 -0.75 4.34 3.11 3hipC1 ARG 128 HB2 -1.38 0.04 0.03 -0.04 1.90 0.54 3hipC1 ARG 128 HB3 -2.76 -0.00 -0.02 -0.04 1.80 -1.03 3hipC1 ARG 128 HG2 -0.67 0.07 -0.00 -0.04 1.67 1.03 3hipC1 ARG 128 HG3 -0.59 -0.08 -0.26 -0.04 1.67 0.69 3hipC1 ARG 128 HD2 -0.81 0.23 0.01 -0.04 3.22 2.62 3hipC1 ARG 128 HD3 -0.96 -0.04 0.02 -0.04 3.22 2.21 3hipC1 VAL 129 H -0.34 0.20 -0.06 -0.55 8.24 7.48 3hipC1 VAL 129 HA -0.20 0.09 0.59 -0.75 4.13 3.86 3hipC1 VAL 129 HB -0.19 0.01 0.07 -0.04 2.12 1.97 3hipC1 VAL 129 HG13 -0.15 0.02 -0.02 -0.04 0.97 0.78 3hipC1 VAL 129 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.78 3hipC1 ALA 130 H -0.16 0.00 -0.43 -0.55 8.40 7.27 3hipC1 ALA 130 HA -0.04 0.12 0.53 -0.75 4.34 4.20 3hipC1 ALA 130 HB3 -0.04 0.02 0.03 -0.04 1.41 1.39 3hipC1 ALA 131 H -0.06 0.33 -0.06 -0.55 8.40 8.05 3hipC1 ALA 131 HA 0.11 0.04 0.42 -0.75 4.34 4.15 3hipC1 ALA 131 HB3 0.30 0.01 0.12 -0.04 1.41 1.79 3hipC1 ALA 132 H -0.02 0.23 -0.39 -0.55 8.40 7.67 3hipC1 ALA 132 HA -0.01 0.00 0.26 -0.75 4.34 3.85 3hipC1 ALA 132 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 3hipC1 ARG 133 H 0.18 -0.02 -0.22 -0.55 8.46 7.85 3hipC1 ARG 133 HA 0.19 0.10 0.40 -0.75 4.34 4.28 3hipC1 ARG 133 HB2 0.43 -0.10 0.02 -0.04 1.90 2.22 3hipC1 ARG 133 HB3 0.41 0.14 0.09 -0.04 1.80 2.40 3hipC1 ARG 133 HG2 0.30 0.04 -0.03 -0.04 1.67 1.93 3hipC1 ARG 133 HG3 0.61 -0.13 0.01 -0.04 1.67 2.13 3hipC1 ARG 133 HD2 0.21 0.08 0.07 -0.04 3.22 3.55 3hipC1 ARG 133 HD3 0.39 0.10 0.02 -0.04 3.22 3.69 3hipC1 PRO 134 HA 0.13 0.07 0.65 -0.51 4.44 4.78 3hipC1 PRO 134 HB2 0.10 -0.02 0.00 -0.04 2.28 2.32 3hipC1 PRO 134 HB3 0.09 0.04 0.11 -0.04 2.02 2.22 3hipC1 PRO 134 HG2 0.12 0.00 0.10 -0.04 2.03 2.22 3hipC1 PRO 134 HG3 0.09 0.01 0.09 -0.04 2.03 2.18 3hipC1 PRO 134 HD2 0.17 0.08 0.27 -0.04 3.68 4.16 3hipC1 PRO 134 HD3 0.12 0.21 0.22 -0.04 3.65 4.16 3hipC1 GLY 135 H 0.14 0.12 0.01 -0.55 8.43 8.16 3hipC1 GLY 135 HA2 0.15 -0.00 0.36 -0.51 4.01 4.01 3hipC1 GLY 135 HA3 0.37 0.15 0.80 -0.51 4.01 4.82 3hipC1 LEU 136 H 0.21 0.44 -0.09 -0.55 8.37 8.38 3hipC1 LEU 136 HA 0.08 0.10 0.60 -0.75 4.35 4.39 3hipC1 LEU 136 HB2 0.40 -0.08 -0.29 -0.04 1.64 1.63 3hipC1 LEU 136 HB3 -0.01 0.07 -0.22 -0.04 1.64 1.44 3hipC1 LEU 136 HG 0.08 -0.04 0.01 -0.04 1.64 1.66 3hipC1 LEU 136 HD13 0.12 0.01 0.06 -0.04 0.93 1.08 3hipC1 LEU 136 HD23 0.26 0.01 -0.09 -0.04 0.89 1.03 3hipC1 PRO 137 HA -0.06 0.16 0.42 -0.51 4.44 4.44 3hipC1 PRO 137 HB2 -0.07 -0.11 0.02 -0.04 2.28 2.08 3hipC1 PRO 137 HB3 -0.05 0.05 0.11 -0.04 2.02 2.08 3hipC1 PRO 137 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 3hipC1 PRO 137 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 3hipC1 PRO 137 HD2 -0.01 0.09 0.15 -0.04 3.68 3.88 3hipC1 PRO 137 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 3hipC1 PRO 138 HA -0.34 0.13 0.38 -0.51 4.44 4.09 3hipC1 PRO 138 HB2 -0.21 -0.07 0.04 -0.04 2.28 2.00 3hipC1 PRO 138 HB3 -0.30 0.06 -0.22 -0.04 2.02 1.51 3hipC1 PRO 138 HG2 -0.12 0.07 0.16 -0.04 2.03 2.10 3hipC1 PRO 138 HG3 -0.12 0.13 0.15 -0.04 2.03 2.14 3hipC1 PRO 138 HD2 -0.10 0.03 0.22 -0.04 3.68 3.79 3hipC1 PRO 138 HD3 -0.08 0.20 0.22 -0.04 3.65 3.95 3hipC1 GLU 139 H -0.17 0.09 -0.25 -0.55 8.60 7.73 3hipC1 GLU 139 HA -0.21 0.07 0.31 -0.75 4.29 3.70 3hipC1 GLU 139 HB2 -0.08 -0.00 -0.06 -0.04 2.09 1.91 3hipC1 GLU 139 HB3 -0.08 0.02 0.02 -0.04 1.99 1.91 3hipC1 GLU 139 HG2 -0.08 0.02 0.01 -0.04 2.34 2.25 3hipC1 GLU 139 HG3 -0.13 0.01 0.01 -0.04 2.34 2.19 3hipC1 GLU 140 H -0.17 0.36 -0.54 -0.55 8.60 7.71 3hipC1 GLU 140 HA 0.03 0.10 0.63 -0.75 4.29 4.29 3hipC1 GLU 140 HB2 -0.06 0.11 -0.02 -0.04 2.09 2.08 3hipC1 GLU 140 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 3hipC1 GLU 140 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 3hipC1 GLU 140 HG3 0.04 0.00 0.00 -0.04 2.34 2.34 3hipC1 GLN 141 H -0.45 0.44 -0.29 -0.55 8.47 7.63 3hipC1 GLN 141 HA -0.64 -0.01 0.49 -0.75 4.36 3.45 3hipC1 GLN 141 HB2 -0.63 0.08 0.16 -0.04 2.15 1.72 3hipC1 GLN 141 HB3 -1.19 -0.09 -0.05 -0.04 2.02 0.65 3hipC1 GLN 141 HG2 -1.96 -0.05 -0.20 -0.04 2.40 0.15 3hipC1 GLN 141 HG3 -0.63 0.14 -0.18 -0.04 2.39 1.69 3hipC1 GLN 141 HE21 0.01 0.13 -0.07 -0.04 6.97 7.00 3hipC1 GLN 141 HE22 -0.30 0.17 -0.17 -0.04 7.69 7.35 3hipC1 HIS 142 H 0.33 0.21 0.21 -0.55 8.41 8.62 3hipC1 HIS 142 HA 0.29 0.38 0.69 -0.75 4.63 5.23 3hipC1 HIS 142 HB2 0.15 -0.12 0.00 -0.04 3.26 3.26 3hipC1 HIS 142 HB3 0.13 0.04 0.21 -0.04 3.20 3.54 3hipC1 HIS 142 HD2 0.02 0.12 -0.29 -0.04 6.97 6.78 3hipC1 HIS 142 HE1 -0.05 -0.13 0.02 -0.04 7.75 7.54 3hipC1 CYS 143 H 0.33 0.40 -0.04 -0.55 8.50 8.64 3hipC1 CYS 143 HA 0.29 -0.02 0.37 -0.75 4.58 4.48 3hipC1 CYS 143 HB2 0.18 0.07 -0.00 -0.04 2.97 3.18 3hipC1 CYS 143 HB3 0.17 -0.02 -0.09 -0.04 2.97 2.99 3hipC1 GLU 144 H 0.22 0.32 -0.09 -0.55 8.60 8.50 3hipC1 GLU 144 HA 0.08 0.04 0.37 -0.75 4.29 4.03 3hipC1 GLU 144 HB2 0.05 -0.01 0.06 -0.04 2.09 2.14 3hipC1 GLU 144 HB3 0.04 0.05 0.14 -0.04 1.99 2.17 3hipC1 GLU 144 HG2 0.17 -0.03 0.03 -0.04 2.34 2.46 3hipC1 GLU 144 HG3 0.15 0.04 -0.15 -0.04 2.34 2.34 3hipC1 ASN 145 H 0.31 0.18 -0.39 -0.55 8.53 8.09 3hipC1 ASN 145 HA 0.09 0.25 0.92 -0.75 4.76 5.27 3hipC1 ASN 145 HB2 0.20 -0.02 0.19 -0.04 2.88 3.20 3hipC1 ASN 145 HB3 0.17 0.00 -0.02 -0.04 2.79 2.91 3hipC1 ASN 145 HD21 0.27 0.43 0.06 -0.04 7.03 7.75 3hipC1 ASN 145 HD22 0.22 -0.06 0.01 -0.04 7.74 7.87 3hipC1 CYS 146 H 0.09 0.49 -0.27 -0.55 8.50 8.26 3hipC1 CYS 146 HA -0.56 0.24 0.73 -0.75 4.58 4.23 3hipC1 CYS 146 HB2 0.08 0.14 0.06 -0.04 2.97 3.21 3hipC1 CYS 146 HB3 0.03 0.07 0.14 -0.04 2.97 3.16 3hipC1 GLN 147 H -0.62 0.76 0.30 -0.55 8.47 8.36 3hipC1 GLN 147 HA -0.31 0.01 0.49 -0.75 4.36 3.79 3hipC1 GLN 147 HB2 -0.51 0.14 -0.13 -0.04 2.15 1.61 3hipC1 GLN 147 HB3 -1.04 -0.02 0.10 -0.04 2.02 1.02 3hipC1 GLN 147 HG2 -0.60 0.03 -0.03 -0.04 2.40 1.75 3hipC1 GLN 147 HG3 -0.84 -0.01 -0.28 -0.04 2.39 1.22 3hipC1 GLN 147 HE21 -0.12 -0.03 0.06 -0.04 6.97 6.83 3hipC1 GLN 147 HE22 -0.17 0.01 -0.01 -0.04 7.69 7.48 3hipC1 PHE 148 H -0.41 0.04 -0.12 -0.55 8.34 7.31 3hipC1 PHE 148 HA -0.06 0.23 0.64 -0.75 4.62 4.67 3hipC1 PHE 148 HB2 -0.06 -0.01 -0.01 -0.04 3.15 3.02 3hipC1 PHE 148 HB3 -0.05 -0.16 0.13 -0.04 3.06 2.93 3hipC1 PHE 148 HD2 -0.10 0.00 -0.04 -0.04 7.28 7.10 3hipC1 PHE 148 HE2 -0.11 0.15 -0.01 -0.04 7.38 7.38 3hipC1 PHE 148 HZ -0.09 0.04 -0.02 -0.04 7.32 7.20 3hipC1 MET 149 H -0.02 0.25 -0.45 -0.55 8.47 7.70 3hipC1 MET 149 HA 0.09 0.05 0.54 -0.75 4.52 4.44 3hipC1 MET 149 HB2 0.07 -0.06 0.09 -0.04 2.15 2.21 3hipC1 MET 149 HB3 0.03 0.15 0.08 -0.04 2.03 2.24 3hipC1 MET 149 HG2 0.08 0.06 -0.11 -0.04 2.63 2.62 3hipC1 MET 149 HG3 0.08 0.01 -0.18 -0.04 2.56 2.42 3hipC1 MET 149 HE3 0.03 0.01 -0.00 -0.04 2.10 2.10 3hipC1 ASN 150 H 0.07 0.81 0.07 -0.55 8.53 8.93 3hipC1 ASN 150 HA 0.03 0.20 0.76 -0.75 4.76 5.00 3hipC1 ASN 150 HB2 0.06 -0.14 -0.10 -0.04 2.88 2.66 3hipC1 ASN 150 HB3 0.04 -0.07 -0.02 -0.04 2.79 2.69 3hipC1 ASN 150 HD21 0.04 0.03 -0.15 -0.04 7.03 6.91 3hipC1 ASN 150 HD22 0.04 -0.05 -0.18 -0.04 7.74 7.51 3hipC1 PRO 151 HA 0.04 0.14 0.42 -0.51 4.44 4.53 3hipC1 PRO 151 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 3hipC1 PRO 151 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 3hipC1 PRO 151 HG2 0.01 -0.04 0.06 -0.04 2.03 2.03 3hipC1 PRO 151 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 3hipC1 PRO 151 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 3hipC1 PRO 151 HD3 0.02 0.37 0.00 -0.04 3.65 4.00 3hipC1 ASP 152 H 0.02 0.10 -0.20 -0.55 8.40 7.78 3hipC1 ASP 152 HA 0.02 0.12 0.34 -0.75 4.63 4.36 3hipC1 SER 153 H 0.04 0.22 -0.80 -0.55 8.46 7.37 3hipC1 SER 153 HA 0.04 0.13 0.85 -0.75 4.49 4.75 3hipC1 SER 153 HB2 0.05 0.08 0.14 -0.04 3.95 4.17 3hipC1 SER 153 HB3 0.05 0.01 -0.06 -0.04 3.93 3.90 3hipC1 ALA 154 H 0.05 0.06 0.14 -0.55 8.40 8.10 3hipC1 ALA 155 H 0.15 0.45 0.27 -0.55 8.40 8.72 3hipC1 ALA 156 H 0.05 0.16 0.10 -0.55 8.40 8.17 3hipC1 ASP 157 H -0.08 0.13 0.22 -0.55 8.40 8.11 3hipC1 ASP 157 HA -0.16 0.10 0.61 -0.75 4.63 4.43 3hipC1 TRP 158 H 0.09 0.25 -0.19 -0.55 7.97 7.58 3hipC1 TRP 158 HA 0.04 0.30 0.87 -0.75 4.62 5.08 3hipC1 TRP 158 HB2 0.02 0.04 0.25 -0.04 3.23 3.50 3hipC1 TRP 158 HB3 0.02 -0.00 0.00 -0.04 3.23 3.21 3hipC1 TRP 158 HD1 0.02 0.02 0.10 -0.04 7.22 7.31 3hipC1 TRP 158 HE1 0.02 -0.01 0.02 -0.04 10.20 10.19 3hipC1 TRP 158 HE3 0.03 0.14 -0.46 -0.04 7.59 7.26 3hipC1 TRP 158 HZ2 0.02 0.01 0.00 -0.04 7.44 7.43 3hipC1 TRP 158 HZ3 0.08 -0.04 -0.09 -0.04 7.13 7.04 3hipC1 TRP 158 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 3hipC1 LYS 159 H 0.12 0.26 0.15 -0.55 8.42 8.40 3hipC1 LYS 159 HA 0.11 0.49 0.86 -0.75 4.32 5.02 3hipC1 LYS 159 HB2 0.07 -0.11 -0.07 -0.04 1.87 1.71 3hipC1 LYS 159 HB3 0.06 0.12 0.07 -0.04 1.79 2.01 3hipC1 LYS 159 HG2 0.04 -0.06 -0.35 -0.04 1.46 1.05 3hipC1 LYS 159 HG3 0.04 -0.08 -0.08 -0.04 1.46 1.30 3hipC1 LYS 159 HD2 0.06 0.38 0.04 -0.04 1.69 2.13 3hipC1 LYS 159 HD3 0.07 -0.12 -0.39 -0.04 1.68 1.20 3hipC1 LYS 159 HE2 0.03 -0.09 0.01 -0.04 2.99 2.90 3hipC1 LYS 159 HE3 0.04 0.03 -0.09 -0.04 2.99 2.93 3hipC1 GLY 160 H 0.07 0.41 0.17 -0.55 8.43 8.54 3hipC1 GLY 160 HA2 0.09 0.16 0.73 -0.51 4.01 4.48 3hipC1 GLY 160 HA3 0.07 0.00 0.34 -0.51 4.01 3.91 3hipC1 CYS 161 H 0.09 0.41 0.16 -0.55 8.50 8.61 3hipC1 CYS 161 HA 0.11 0.26 0.76 -0.75 4.58 4.95 3hipC1 CYS 161 HB2 0.15 0.09 -0.23 -0.04 2.97 2.94 3hipC1 CYS 161 HB3 0.27 0.00 -0.06 -0.04 2.97 3.14 3hipC1 GLN 162 H 0.10 0.63 0.18 -0.55 8.47 8.83 3hipC1 GLN 162 HA 0.01 0.05 0.33 -0.75 4.36 4.00 3hipC1 GLN 162 HB2 0.01 -0.08 0.08 -0.04 2.15 2.12 3hipC1 GLN 162 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.95 3hipC1 GLN 162 HG2 0.10 0.13 0.10 -0.04 2.40 2.69 3hipC1 GLN 162 HG3 0.24 -0.01 0.08 -0.04 2.39 2.66 3hipC1 GLN 162 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 3hipC1 GLN 162 HE22 0.12 0.04 -0.01 -0.04 7.69 7.79 3hipC1 LEU 163 H -0.11 0.03 -0.25 -0.55 8.37 7.49 3hipC1 LEU 163 HA -0.29 0.16 0.61 -0.75 4.35 4.08 3hipC1 LEU 163 HB2 -0.58 -0.03 -0.10 -0.04 1.64 0.89 3hipC1 LEU 163 HB3 -0.55 0.03 0.05 -0.04 1.64 1.13 3hipC1 LEU 163 HG -0.35 -0.07 -0.03 -0.04 1.64 1.14 3hipC1 LEU 163 HD13 -0.34 0.01 -0.05 -0.04 0.93 0.51 3hipC1 LEU 163 HD23 -0.49 0.02 -0.10 -0.04 0.89 0.27 3hipC1 PHE 164 H 0.02 0.27 -0.48 -0.55 8.34 7.60 3hipC1 PHE 164 HA -0.07 0.21 0.82 -0.75 4.62 4.82 3hipC1 PHE 164 HB2 -0.08 -0.01 0.02 -0.04 3.15 3.03 3hipC1 PHE 164 HB3 -0.08 -0.01 0.00 -0.04 3.06 2.93 3hipC1 PHE 164 HD2 -0.12 -0.01 -0.15 -0.04 7.28 6.96 3hipC1 PHE 164 HE2 -0.13 -0.08 -0.24 -0.04 7.38 6.89 3hipC1 PHE 164 HZ -0.10 -0.00 -0.15 -0.04 7.32 7.03 3hipC1 PRO 165 HA 0.02 -0.03 0.36 -0.51 4.44 4.28 3hipC1 PRO 165 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 3hipC1 PRO 165 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3hipC1 PRO 165 HG2 -0.05 0.01 0.03 -0.04 2.03 1.98 3hipC1 PRO 165 HG3 -0.04 0.15 0.04 -0.04 2.03 2.14 3hipC1 PRO 165 HD2 -0.04 0.06 0.01 -0.04 3.68 3.67 3hipC1 PRO 165 HD3 -0.11 0.17 -0.79 -0.04 3.65 2.87 3hipC1 GLY 166 H 0.02 0.10 0.17 -0.55 8.43 8.18 3hipC1 GLY 166 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 3hipC1 GLY 166 HA3 0.01 0.07 0.48 -0.51 4.01 4.06 3hipC1 LYS 167 H 0.05 0.51 -0.41 -0.55 8.42 8.03 3hipC1 LYS 167 HA -0.01 0.24 0.97 -0.75 4.32 4.77 3hipC1 LYS 167 HB2 0.07 0.02 -0.04 -0.04 1.87 1.88 3hipC1 LYS 167 HB3 -0.05 -0.06 0.04 -0.04 1.79 1.68 3hipC1 LYS 167 HG2 -0.01 0.07 -0.08 -0.04 1.46 1.40 3hipC1 LYS 167 HG3 0.03 0.06 -0.25 -0.04 1.46 1.25 3hipC1 LEU 168 H -0.04 0.59 0.18 -0.55 8.37 8.55 3hipC1 LEU 168 HA 0.07 0.17 0.95 -0.75 4.35 4.79 3hipC1 LEU 168 HB2 0.00 -0.10 -0.14 -0.04 1.64 1.37 3hipC1 LEU 168 HB3 0.25 0.11 -0.23 -0.04 1.64 1.73 3hipC1 LEU 168 HG 0.02 -0.02 -0.40 -0.04 1.64 1.20 3hipC1 LEU 168 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 3hipC1 LEU 168 HD23 0.10 0.02 -0.53 -0.04 0.89 0.45 3hipC1 ILE 169 H 0.12 0.49 0.24 -0.55 8.25 8.55 3hipC1 ILE 169 HA 0.14 0.10 0.80 -0.75 4.18 4.46 3hipC1 ILE 169 HB 0.20 -0.01 -0.02 -0.04 1.89 2.02 3hipC1 ILE 169 HG12 0.11 -0.09 -0.27 -0.04 1.49 1.20 3hipC1 ILE 169 HG13 0.10 0.16 -0.11 -0.04 1.21 1.31 3hipC1 ILE 169 HG23 -0.51 -0.01 -0.18 -0.04 0.93 0.19 3hipC1 ILE 169 HD13 0.14 -0.01 -0.46 -0.04 0.88 0.51 3hipC1 ASN 170 H 0.37 0.10 0.17 -0.55 8.53 8.62 3hipC1 ASN 170 HA -0.44 0.28 0.82 -0.75 4.76 4.66 3hipC1 ASN 170 HB2 -0.23 0.03 0.15 -0.04 2.88 2.80 3hipC1 ASN 170 HB3 -0.07 0.04 0.29 -0.04 2.79 3.02 3hipC1 ASN 170 HD21 -0.68 -0.01 0.02 -0.04 7.03 6.32 3hipC1 ASN 170 HD22 -1.16 0.04 0.02 -0.04 7.74 6.59 3hipC1 LEU 171 H -0.20 0.76 0.37 -0.55 8.37 8.76 3hipC1 LEU 171 HA 0.05 0.03 0.33 -0.75 4.35 4.00 3hipC1 LEU 171 HB2 -0.11 -0.03 0.18 -0.04 1.64 1.64 3hipC1 LEU 171 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.62 3hipC1 LEU 171 HG -0.03 0.19 0.05 -0.04 1.64 1.81 3hipC1 LEU 171 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 3hipC1 LEU 171 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 3hipC1 SER 172 H -0.11 0.04 -0.38 -0.55 8.46 7.47 3hipC1 SER 172 HA -0.05 0.16 0.85 -0.75 4.49 4.70 3hipC1 SER 172 HB2 -0.09 0.06 0.13 -0.04 3.95 4.00 3hipC1 SER 172 HB3 -0.05 -0.05 0.20 -0.04 3.93 4.00 3hipC1 GLY 173 H 0.09 0.38 -0.10 -0.55 8.43 8.24 3hipC1 GLY 173 HA2 0.09 -0.02 0.08 -0.51 4.01 3.64 3hipC1 GLY 173 HA3 0.09 -0.02 0.38 -0.51 4.01 3.95 3hipC1 TRP 174 H 0.17 0.36 0.20 -0.55 7.97 8.15 3hipC1 TRP 174 HA 0.22 0.00 0.32 -0.75 4.62 4.41 3hipC1 TRP 174 HB2 -0.05 0.27 -0.14 -0.04 3.23 3.27 3hipC1 TRP 174 HB3 -0.00 -0.07 -0.06 -0.04 3.23 3.06 3hipC1 TRP 174 HD1 -0.39 0.05 -0.44 -0.04 7.22 6.39 3hipC1 TRP 174 HE1 -0.46 0.01 -0.06 -0.04 10.20 9.66 3hipC1 TRP 174 HE3 0.09 0.02 -0.46 -0.04 7.59 7.20 3hipC1 TRP 174 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.44 3hipC1 TRP 174 HZ3 0.09 0.03 -0.23 -0.04 7.13 6.97 3hipC1 TRP 174 HH2 0.06 0.04 -0.12 -0.04 7.19 7.14 3hipC1 CYS 175 H -0.83 0.27 0.10 -0.55 8.50 7.49 3hipC1 CYS 175 HA 0.04 0.33 0.25 -0.75 4.58 4.45 3hipC1 CYS 175 HB2 0.14 0.11 -0.08 -0.04 2.97 3.10 3hipC1 CYS 175 HB3 0.32 -0.04 -0.24 -0.04 2.97 2.97 3hipC1 ALA 176 H -0.13 0.87 0.21 -0.55 8.40 8.81 3hipC1 ALA 176 HA -0.41 0.05 0.45 -0.75 4.34 3.67 3hipC1 ALA 176 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 3hipC1 SER 177 H -0.18 -0.01 -0.45 -0.55 8.46 7.28 3hipC1 SER 177 HA -0.01 0.23 0.60 -0.75 4.49 4.56 3hipC1 SER 177 HB2 -0.10 -0.08 -0.03 -0.04 3.95 3.71 3hipC1 SER 177 HB3 -0.08 -0.02 0.10 -0.04 3.93 3.89 3hipC1 TRP 178 H -0.23 0.34 -0.44 -0.55 7.97 7.09 3hipC1 TRP 178 HA -0.11 -0.14 0.24 -0.75 4.62 3.86 3hipC1 TRP 178 HB2 -0.86 0.01 0.06 -0.04 3.23 2.40 3hipC1 TRP 178 HB3 -0.06 0.05 0.03 -0.04 3.23 3.21 3hipC1 TRP 178 HD1 -0.03 -0.09 -0.24 -0.04 7.22 6.82 3hipC1 TRP 178 HE1 0.11 0.18 -0.09 -0.04 10.20 10.36 3hipC1 TRP 178 HE3 0.13 0.03 -0.29 -0.04 7.59 7.42 3hipC1 TRP 178 HZ2 0.07 0.06 -0.14 -0.04 7.44 7.39 3hipC1 TRP 178 HZ3 0.07 0.17 -0.26 -0.04 7.13 7.07 3hipC1 TRP 178 HH2 0.05 -0.01 -0.20 -0.04 7.19 6.99 3hipC1 THR 179 H -0.83 0.02 0.21 -0.55 8.28 7.13 3hipC1 THR 179 HA -0.50 0.23 0.85 -0.75 4.39 4.22 3hipC1 THR 179 HB -0.57 -0.19 0.14 -0.04 4.32 3.66 3hipC1 THR 179 HG23 -0.31 0.03 -0.08 -0.04 1.22 0.82 3hipC1 LEU 180 H -0.80 0.23 0.11 -0.55 8.37 7.36 3hipC1 LEU 180 HA -0.72 0.15 0.48 -0.75 4.35 3.50 3hipC1 LEU 180 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.63 3hipC1 LEU 180 HB3 -0.15 -0.04 0.12 -0.04 1.64 1.53 3hipC1 LEU 180 HG -0.05 0.20 -0.24 -0.04 1.64 1.50 3hipC1 LEU 180 HD13 0.15 -0.01 0.03 -0.04 0.93 1.06 3hipC1 LEU 180 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3hipC1 ARG 181 H -0.23 0.62 0.23 -0.55 8.46 8.52 3hipC1 ARG 181 HA -0.26 -0.11 0.31 -0.75 4.34 3.53 3hipC1 ARG 181 HB2 -0.11 0.08 -0.43 -0.04 1.90 1.40 3hipC1 ARG 181 HB3 -0.06 -0.03 -0.08 -0.04 1.80 1.59 3hipC1 ARG 181 HG2 -0.09 -0.14 -0.09 -0.04 1.67 1.30 3hipC1 ARG 181 HG3 -0.14 0.07 -0.07 -0.04 1.67 1.49 3hipC1 ARG 181 HD2 -0.03 0.13 -0.09 -0.04 3.22 3.19 3hipC1 ARG 181 HD3 -0.03 -0.06 -0.06 -0.04 3.22 3.03 3hipC1 ALA 182 H -0.17 0.04 0.18 -0.55 8.40 7.91 3hipC1 ALA 182 HA -0.09 0.11 0.36 -0.75 4.34 3.97 3hipC1 ALA 182 HB3 -0.08 -0.03 0.12 -0.04 1.41 1.38 3hipC1 GLY 183 H -0.05 0.04 -0.06 -0.55 8.43 7.81 3hipC1 GLY 183 HA2 -0.02 0.03 0.11 -0.51 4.01 3.62 3hipC1 GLY 183 HA3 -0.02 0.29 0.66 -0.51 4.01 4.44