============================================================================= 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 17.450 4.129 54.899 -99.200 -91.000 HIS 19 0.900 16.436 10.100 50.562 -99.200 -91.000 HIS 41 0.900 10.352 0.369 46.421 -99.200 -91.000 PHE 47 1.000 24.675 -5.597 49.570 -99.200 -91.000 TRP 57 1.040 9.733 0.082 61.040 -99.200 -91.000 TRP6 57 1.020 10.867 1.931 60.085 -99.200 -91.000 PHE 63 1.000 22.348 1.869 56.757 -99.200 -91.000 TRP 73 1.040 17.132 2.790 45.752 -99.200 -91.000 TRP6 73 1.020 18.842 4.388 45.397 -99.200 -91.000 TRP 77 1.040 17.724 -2.134 45.076 -99.200 -91.000 TRP6 77 1.020 17.833 -3.083 42.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hipA1 VAL 102 HA -0.12 -0.05 0.17 -0.75 4.13 3.36 3hipA1 VAL 102 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.88 3hipA1 PRO 103 HA -0.22 0.03 0.55 -0.51 4.44 4.29 3hipA1 PRO 103 HB2 -0.41 -0.06 0.03 -0.04 2.28 1.79 3hipA1 PRO 103 HB3 -0.23 0.02 0.09 -0.04 2.02 1.86 3hipA1 PRO 103 HG2 -0.87 0.05 0.06 -0.04 2.03 1.23 3hipA1 PRO 103 HG3 -0.45 0.03 0.07 -0.04 2.03 1.64 3hipA1 PRO 103 HD2 -1.81 0.10 0.15 -0.04 3.68 2.08 3hipA1 PRO 103 HD3 -1.38 0.08 0.15 -0.04 3.65 2.46 3hipA1 ALA 104 H -0.13 0.12 0.20 -0.55 8.40 8.04 3hipA1 ALA 104 HA -0.12 0.14 0.38 -0.75 4.34 3.99 3hipA1 ALA 104 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 3hipA1 ASN 105 H -0.13 -0.02 -0.38 -0.55 8.53 7.46 3hipA1 ASN 105 HA -0.07 0.22 0.77 -0.75 4.76 4.93 3hipA1 ASN 105 HB2 -0.04 0.20 0.28 -0.04 2.88 3.28 3hipA1 ASN 105 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.72 3hipA1 ASN 105 HD21 -0.01 -0.06 -0.15 -0.04 7.03 6.77 3hipA1 ASN 105 HD22 -0.01 0.32 -0.08 -0.04 7.74 7.93 3hipA1 ALA 106 H -0.23 0.56 -0.37 -0.55 8.40 7.80 3hipA1 ALA 106 HA -0.13 0.05 0.61 -0.75 4.34 4.12 3hipA1 ALA 106 HB3 -0.54 -0.00 0.05 -0.04 1.41 0.87 3hipA1 VAL 107 H -0.12 0.53 0.25 -0.55 8.24 8.34 3hipA1 VAL 107 HA -0.15 0.01 0.44 -0.75 4.13 3.68 3hipA1 VAL 107 HB -0.66 -0.05 0.03 -0.04 2.12 1.40 3hipA1 VAL 107 HG13 -0.76 0.00 -0.18 -0.04 0.97 -0.01 3hipA1 VAL 107 HG23 -0.69 0.01 -0.13 -0.04 0.95 0.10 3hipA1 THR 108 H -0.03 0.09 0.21 -0.55 8.28 8.00 3hipA1 THR 108 HA 0.07 0.20 0.70 -0.75 4.39 4.61 3hipA1 THR 108 HB 0.03 -0.13 0.11 -0.04 4.32 4.29 3hipA1 THR 108 HG23 -0.00 0.09 0.01 -0.04 1.22 1.27 3hipA1 GLU 109 H 0.09 0.20 0.14 -0.55 8.60 8.49 3hipA1 GLU 109 HA 0.12 0.17 0.43 -0.75 4.29 4.26 3hipA1 GLU 109 HB2 0.07 -0.03 0.11 -0.04 2.09 2.19 3hipA1 GLU 109 HB3 0.01 0.09 0.09 -0.04 1.99 2.15 3hipA1 GLU 109 HG2 -0.08 0.26 0.11 -0.04 2.34 2.59 3hipA1 GLU 109 HG3 0.10 -0.03 -0.06 -0.04 2.34 2.31 3hipA1 SER 110 H 0.05 -0.06 -0.41 -0.55 8.46 7.49 3hipA1 SER 110 HA 0.04 0.24 0.74 -0.75 4.49 4.75 3hipA1 SER 110 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 3hipA1 SER 110 HB3 0.03 0.01 -0.02 -0.04 3.93 3.91 3hipA1 ASP 111 H 0.04 0.11 -0.27 -0.55 8.40 7.73 3hipA1 ASP 111 HA 0.03 0.12 0.45 -0.75 4.63 4.48 3hipA1 ASP 111 HB2 0.02 -0.05 0.19 -0.04 2.71 2.83 3hipA1 ASP 111 HB3 0.06 0.07 0.15 -0.04 2.70 2.94 3hipA1 PRO 112 HA 0.04 0.13 0.44 -0.51 4.44 4.53 3hipA1 PRO 112 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 3hipA1 PRO 112 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 3hipA1 PRO 112 HG2 0.03 -0.06 0.13 -0.04 2.03 2.08 3hipA1 PRO 112 HG3 0.02 0.09 0.11 -0.04 2.03 2.20 3hipA1 PRO 112 HD2 0.03 0.05 0.28 -0.04 3.68 4.00 3hipA1 PRO 112 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 3hipA1 ALA 113 H 0.06 0.14 -0.14 -0.55 8.40 7.92 3hipA1 ALA 113 HA 0.00 0.13 0.52 -0.75 4.34 4.24 3hipA1 ALA 113 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 3hipA1 ALA 114 H 0.18 0.10 -0.35 -0.55 8.40 7.78 3hipA1 ALA 114 HA 0.41 -0.01 0.42 -0.75 4.34 4.41 3hipA1 ALA 114 HB3 0.14 0.04 -0.01 -0.04 1.41 1.54 3hipA1 VAL 115 H 0.08 0.58 -0.17 -0.55 8.24 8.18 3hipA1 VAL 115 HA 0.04 0.09 0.41 -0.75 4.13 3.93 3hipA1 VAL 115 HB 0.04 0.04 0.08 -0.04 2.12 2.24 3hipA1 VAL 115 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 3hipA1 VAL 115 HG23 0.04 0.04 -0.10 -0.04 0.95 0.88 3hipA1 ALA 116 H 0.05 0.42 -0.25 -0.55 8.40 8.07 3hipA1 ALA 116 HA 0.03 0.03 0.40 -0.75 4.34 4.05 3hipA1 ALA 116 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 3hipA1 LEU 117 H 0.07 0.39 -0.26 -0.55 8.37 8.02 3hipA1 LEU 117 HA 0.02 0.12 0.65 -0.75 4.35 4.39 3hipA1 LEU 117 HB2 0.16 0.06 0.12 -0.04 1.64 1.93 3hipA1 LEU 117 HB3 0.05 -0.22 0.07 -0.04 1.64 1.51 3hipA1 LEU 117 HG -0.08 0.12 0.01 -0.04 1.64 1.65 3hipA1 LEU 117 HD13 -0.30 -0.03 -0.07 -0.04 0.93 0.49 3hipA1 LEU 117 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.72 3hipA1 LYS 118 H 0.09 0.35 -0.42 -0.55 8.42 7.89 3hipA1 LYS 118 HA 0.06 0.12 0.33 -0.75 4.32 4.07 3hipA1 LYS 118 HB2 0.23 0.06 0.19 -0.04 1.87 2.30 3hipA1 LYS 118 HB3 0.26 -0.12 0.21 -0.04 1.79 2.10 3hipA1 LYS 118 HG2 0.12 0.02 0.01 -0.04 1.46 1.57 3hipA1 LYS 118 HG3 0.10 0.14 -0.35 -0.04 1.46 1.30 3hipA1 LYS 118 HD2 0.18 -0.02 -0.05 -0.04 1.69 1.76 3hipA1 LYS 118 HD3 0.19 -0.09 0.01 -0.04 1.68 1.75 3hipA1 TYR 119 H 0.22 0.37 -0.02 -0.55 8.29 8.31 3hipA1 TYR 119 HA 0.13 0.31 0.62 -0.75 4.56 4.86 3hipA1 TYR 119 HB2 0.16 -0.06 -0.00 -0.04 3.06 3.12 3hipA1 TYR 119 HB3 0.06 -0.03 0.05 -0.04 2.98 3.02 3hipA1 TYR 119 HD2 0.01 -0.00 -0.30 -0.04 7.15 6.82 3hipA1 TYR 119 HE2 0.02 0.08 -0.15 -0.04 6.85 6.76 3hipA1 HIS 120 H -0.43 0.43 0.26 -0.55 8.41 8.12 3hipA1 HIS 120 HA -0.21 0.09 0.69 -0.75 4.63 4.44 3hipA1 HIS 120 HB2 0.00 0.01 -0.05 -0.04 3.26 3.18 3hipA1 HIS 120 HB3 -0.07 -0.06 -0.10 -0.04 3.20 2.93 3hipA1 HIS 120 HD2 -0.01 -0.14 0.03 -0.04 6.97 6.81 3hipA1 HIS 120 HE1 0.06 -0.06 -0.00 -0.04 7.75 7.70 3hipA1 ARG 121 H -0.09 0.19 0.09 -0.55 8.46 8.10 3hipA1 ARG 121 HA -0.11 -0.00 0.42 -0.75 4.34 3.89 3hipA1 ARG 121 HB2 0.09 -0.00 0.15 -0.04 1.90 2.09 3hipA1 ARG 121 HB3 0.06 0.03 -0.06 -0.04 1.80 1.79 3hipA1 ARG 121 HG2 0.38 0.04 0.04 -0.04 1.67 2.09 3hipA1 ARG 121 HG3 0.31 -0.10 0.12 -0.04 1.67 1.95 3hipA1 ARG 121 HD2 0.46 0.19 0.03 -0.04 3.22 3.86 3hipA1 ARG 121 HD3 0.24 -0.10 0.04 -0.04 3.22 3.37 3hipA1 ASP 122 H 0.00 0.09 -0.33 -0.55 8.40 7.62 3hipA1 ASP 122 HA 0.00 0.23 0.78 -0.75 4.63 4.89 3hipA1 ASP 122 HB2 -0.01 0.04 -0.03 -0.04 2.71 2.67 3hipA1 ASP 122 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.72 3hipA1 ALA 123 H 0.10 0.78 0.23 -0.55 8.40 8.96 3hipA1 ALA 123 HA 0.07 -0.02 0.27 -0.75 4.34 3.91 3hipA1 ALA 123 HB3 0.05 0.09 0.08 -0.04 1.41 1.59 3hipA1 ALA 124 H -0.04 -0.00 -0.53 -0.55 8.40 7.29 3hipA1 ALA 124 HA -0.14 0.14 0.53 -0.75 4.34 4.11 3hipA1 ALA 124 HB3 -0.06 -0.00 0.03 -0.04 1.41 1.34 3hipA1 SER 125 H -0.15 0.51 -0.19 -0.55 8.46 8.09 3hipA1 SER 125 HA -0.22 0.14 0.69 -0.75 4.49 4.35 3hipA1 SER 126 H -0.24 0.25 -0.41 -0.55 8.46 7.51 3hipA1 SER 126 HA -0.14 0.22 0.80 -0.75 4.49 4.62 3hipA1 SER 126 HB2 0.28 -0.01 -0.00 -0.04 3.95 4.17 3hipA1 SER 126 HB3 0.25 0.01 -0.02 -0.04 3.93 4.12 3hipA1 GLU 127 H 0.07 0.25 0.07 -0.55 8.60 8.45 3hipA1 GLU 127 HA -0.15 0.13 0.59 -0.75 4.29 4.11 3hipA1 GLU 127 HB2 0.11 0.05 0.16 -0.04 2.09 2.37 3hipA1 GLU 127 HB3 0.00 -0.03 0.19 -0.04 1.99 2.11 3hipA1 GLU 127 HG2 0.11 0.02 0.07 -0.04 2.34 2.49 3hipA1 GLU 127 HG3 0.10 0.04 0.05 -0.04 2.34 2.50 3hipA1 ARG 128 H -0.69 0.41 -0.65 -0.55 8.46 6.98 3hipA1 ARG 128 HA -1.10 0.11 0.50 -0.75 4.34 3.10 3hipA1 ARG 128 HB2 -1.36 0.04 0.02 -0.04 1.90 0.56 3hipA1 ARG 128 HB3 -2.79 -0.01 -0.03 -0.04 1.80 -1.07 3hipA1 ARG 128 HG2 -0.65 0.03 0.01 -0.04 1.67 1.01 3hipA1 ARG 128 HG3 -0.59 -0.08 -0.26 -0.04 1.67 0.70 3hipA1 ARG 128 HD2 -0.83 0.21 0.03 -0.04 3.22 2.59 3hipA1 ARG 128 HD3 -0.93 -0.04 0.03 -0.04 3.22 2.24 3hipA1 VAL 129 H -0.34 0.20 -0.04 -0.55 8.24 7.51 3hipA1 VAL 129 HA -0.20 0.09 0.57 -0.75 4.13 3.84 3hipA1 VAL 129 HB -0.19 0.01 0.08 -0.04 2.12 1.98 3hipA1 VAL 129 HG13 -0.15 0.02 0.01 -0.04 0.97 0.80 3hipA1 VAL 129 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.78 3hipA1 ALA 130 H -0.15 0.01 -0.41 -0.55 8.40 7.29 3hipA1 ALA 130 HA -0.04 0.13 0.50 -0.75 4.34 4.17 3hipA1 ALA 130 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38 3hipA1 ALA 131 H -0.05 0.36 -0.04 -0.55 8.40 8.12 3hipA1 ALA 131 HA 0.11 0.03 0.42 -0.75 4.34 4.15 3hipA1 ALA 131 HB3 0.30 0.00 0.12 -0.04 1.41 1.80 3hipA1 ALA 132 H -0.02 0.24 -0.43 -0.55 8.40 7.65 3hipA1 ALA 132 HA -0.01 0.01 0.26 -0.75 4.34 3.85 3hipA1 ALA 132 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 3hipA1 ARG 133 H 0.17 -0.02 -0.19 -0.55 8.46 7.87 3hipA1 ARG 133 HA 0.19 0.10 0.39 -0.75 4.34 4.26 3hipA1 ARG 133 HB2 0.40 -0.10 0.02 -0.04 1.90 2.18 3hipA1 ARG 133 HB3 0.41 0.15 0.08 -0.04 1.80 2.40 3hipA1 ARG 133 HG2 0.29 0.04 -0.05 -0.04 1.67 1.91 3hipA1 ARG 133 HG3 0.61 -0.13 0.01 -0.04 1.67 2.12 3hipA1 ARG 133 HD2 0.22 0.11 0.09 -0.04 3.22 3.59 3hipA1 ARG 133 HD3 0.39 0.09 0.01 -0.04 3.22 3.66 3hipA1 PRO 134 HA 0.13 0.08 0.63 -0.51 4.44 4.77 3hipA1 PRO 134 HB2 0.10 -0.02 0.01 -0.04 2.28 2.33 3hipA1 PRO 134 HB3 0.09 0.05 0.11 -0.04 2.02 2.22 3hipA1 PRO 134 HG2 0.13 0.00 0.09 -0.04 2.03 2.20 3hipA1 PRO 134 HG3 0.09 0.01 0.09 -0.04 2.03 2.18 3hipA1 PRO 134 HD2 0.18 0.09 0.26 -0.04 3.68 4.17 3hipA1 PRO 134 HD3 0.12 0.20 0.23 -0.04 3.65 4.16 3hipA1 GLY 135 H 0.14 0.12 0.02 -0.55 8.43 8.17 3hipA1 GLY 135 HA2 0.15 -0.00 0.37 -0.51 4.01 4.02 3hipA1 GLY 135 HA3 0.35 0.17 0.87 -0.51 4.01 4.90 3hipA1 LEU 136 H 0.19 0.43 -0.12 -0.55 8.37 8.32 3hipA1 LEU 136 HA 0.08 0.10 0.61 -0.75 4.35 4.39 3hipA1 LEU 136 HB2 0.39 -0.08 -0.35 -0.04 1.64 1.56 3hipA1 LEU 136 HB3 -0.03 0.06 -0.23 -0.04 1.64 1.40 3hipA1 LEU 136 HG 0.08 -0.04 0.02 -0.04 1.64 1.66 3hipA1 LEU 136 HD13 0.12 0.01 0.06 -0.04 0.93 1.08 3hipA1 LEU 136 HD23 0.25 0.01 -0.09 -0.04 0.89 1.02 3hipA1 PRO 137 HA -0.06 0.16 0.45 -0.51 4.44 4.48 3hipA1 PRO 137 HB2 -0.07 -0.11 0.04 -0.04 2.28 2.10 3hipA1 PRO 137 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 3hipA1 PRO 137 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 3hipA1 PRO 137 HG3 -0.02 0.07 0.07 -0.04 2.03 2.12 3hipA1 PRO 137 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 3hipA1 PRO 137 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 3hipA1 PRO 138 HA -0.34 0.13 0.34 -0.51 4.44 4.05 3hipA1 PRO 138 HB2 -0.21 -0.06 0.02 -0.04 2.28 1.98 3hipA1 PRO 138 HB3 -0.30 0.06 -0.26 -0.04 2.02 1.48 3hipA1 PRO 138 HG2 -0.12 0.07 0.16 -0.04 2.03 2.10 3hipA1 PRO 138 HG3 -0.12 0.14 0.14 -0.04 2.03 2.14 3hipA1 PRO 138 HD2 -0.10 0.03 0.21 -0.04 3.68 3.77 3hipA1 PRO 138 HD3 -0.08 0.19 0.24 -0.04 3.65 3.95 3hipA1 GLU 139 H -0.17 0.08 -0.27 -0.55 8.60 7.70 3hipA1 GLU 139 HA -0.21 0.07 0.33 -0.75 4.29 3.72 3hipA1 GLU 139 HB2 -0.09 -0.01 -0.05 -0.04 2.09 1.91 3hipA1 GLU 139 HB3 -0.08 0.02 0.01 -0.04 1.99 1.90 3hipA1 GLU 139 HG2 -0.08 0.02 0.01 -0.04 2.34 2.24 3hipA1 GLU 139 HG3 -0.13 0.01 0.01 -0.04 2.34 2.20 3hipA1 GLU 140 H -0.17 0.35 -0.49 -0.55 8.60 7.75 3hipA1 GLU 140 HA -0.00 0.08 0.54 -0.75 4.29 4.16 3hipA1 GLU 140 HB2 -0.07 0.09 0.02 -0.04 2.09 2.09 3hipA1 GLU 140 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 3hipA1 GLU 140 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 3hipA1 GLU 140 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 3hipA1 GLN 141 H -0.45 0.40 -0.39 -0.55 8.47 7.49 3hipA1 GLN 141 HA -0.59 -0.01 0.48 -0.75 4.36 3.48 3hipA1 GLN 141 HB2 -0.63 0.09 0.12 -0.04 2.15 1.69 3hipA1 GLN 141 HB3 -1.25 -0.09 -0.08 -0.04 2.02 0.56 3hipA1 GLN 141 HG2 -1.89 -0.05 -0.23 -0.04 2.40 0.18 3hipA1 GLN 141 HG3 -0.62 0.16 -0.24 -0.04 2.39 1.64 3hipA1 GLN 141 HE21 -0.03 0.21 -0.07 -0.04 6.97 7.04 3hipA1 GLN 141 HE22 -0.30 0.17 -0.19 -0.04 7.69 7.32 3hipA1 HIS 142 H 0.31 0.21 0.20 -0.55 8.41 8.59 3hipA1 HIS 142 HA 0.27 0.39 0.71 -0.75 4.63 5.24 3hipA1 HIS 142 HB2 0.14 -0.10 -0.00 -0.04 3.26 3.26 3hipA1 HIS 142 HB3 0.12 0.03 0.21 -0.04 3.20 3.51 3hipA1 HIS 142 HD2 0.02 0.08 -0.27 -0.04 6.97 6.76 3hipA1 HIS 142 HE1 -0.05 -0.13 0.01 -0.04 7.75 7.53 3hipA1 CYS 143 H 0.33 0.39 -0.03 -0.55 8.50 8.64 3hipA1 CYS 143 HA 0.29 -0.03 0.32 -0.75 4.58 4.40 3hipA1 CYS 143 HB2 0.18 0.07 0.05 -0.04 2.97 3.23 3hipA1 CYS 143 HB3 0.17 -0.01 -0.09 -0.04 2.97 2.99 3hipA1 GLU 144 H 0.21 0.35 -0.09 -0.55 8.60 8.52 3hipA1 GLU 144 HA 0.09 0.03 0.34 -0.75 4.29 3.99 3hipA1 GLU 144 HB2 0.05 -0.01 0.05 -0.04 2.09 2.13 3hipA1 GLU 144 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 3hipA1 GLU 144 HG2 0.19 -0.05 0.01 -0.04 2.34 2.45 3hipA1 GLU 144 HG3 0.16 0.04 -0.14 -0.04 2.34 2.35 3hipA1 ASN 145 H 0.33 0.22 -0.39 -0.55 8.53 8.15 3hipA1 ASN 145 HA 0.10 0.25 0.97 -0.75 4.76 5.33 3hipA1 ASN 145 HB2 0.21 -0.04 0.20 -0.04 2.88 3.21 3hipA1 ASN 145 HB3 0.18 0.00 -0.01 -0.04 2.79 2.92 3hipA1 ASN 145 HD21 0.26 0.43 0.06 -0.04 7.03 7.74 3hipA1 ASN 145 HD22 0.22 -0.06 0.01 -0.04 7.74 7.88 3hipA1 CYS 146 H 0.09 0.52 -0.20 -0.55 8.50 8.36 3hipA1 CYS 146 HA -0.62 0.27 0.78 -0.75 4.58 4.26 3hipA1 CYS 146 HB2 0.05 0.10 0.00 -0.04 2.97 3.08 3hipA1 CYS 146 HB3 0.04 0.09 0.14 -0.04 2.97 3.20 3hipA1 GLN 147 H -0.62 0.79 0.29 -0.55 8.47 8.39 3hipA1 GLN 147 HA -0.29 0.01 0.45 -0.75 4.36 3.77 3hipA1 GLN 147 HB2 -0.47 0.08 -0.09 -0.04 2.15 1.62 3hipA1 GLN 147 HB3 -0.88 0.02 0.08 -0.04 2.02 1.21 3hipA1 GLN 147 HG2 -0.62 0.03 -0.05 -0.04 2.40 1.72 3hipA1 GLN 147 HG3 -1.07 -0.01 -0.33 -0.04 2.39 0.94 3hipA1 GLN 147 HE21 -0.11 -0.02 0.03 -0.04 6.97 6.84 3hipA1 GLN 147 HE22 -0.16 0.00 -0.06 -0.04 7.69 7.43 3hipA1 PHE 148 H -0.38 0.05 -0.15 -0.55 8.34 7.31 3hipA1 PHE 148 HA -0.05 0.23 0.66 -0.75 4.62 4.70 3hipA1 PHE 148 HB2 -0.05 -0.01 -0.02 -0.04 3.15 3.02 3hipA1 PHE 148 HB3 -0.04 -0.17 0.14 -0.04 3.06 2.94 3hipA1 PHE 148 HD2 -0.09 0.00 -0.05 -0.04 7.28 7.10 3hipA1 PHE 148 HE2 -0.10 0.15 -0.01 -0.04 7.38 7.38 3hipA1 PHE 148 HZ -0.09 0.03 -0.03 -0.04 7.32 7.20 3hipA1 MET 149 H -0.01 0.31 -0.44 -0.55 8.47 7.79 3hipA1 MET 149 HA 0.10 0.06 0.62 -0.75 4.52 4.54 3hipA1 MET 149 HB2 0.08 -0.08 0.09 -0.04 2.15 2.20 3hipA1 MET 149 HB3 0.03 0.16 0.10 -0.04 2.03 2.28 3hipA1 MET 149 HG2 0.08 0.08 -0.09 -0.04 2.63 2.67 3hipA1 MET 149 HG3 0.08 -0.02 -0.18 -0.04 2.56 2.41 3hipA1 MET 149 HE3 0.04 0.01 0.00 -0.04 2.10 2.10 3hipA1 ASN 150 H 0.07 0.94 0.10 -0.55 8.53 9.09 3hipA1 ASN 150 HA 0.03 0.22 0.81 -0.75 4.76 5.08 3hipA1 ASN 150 HB2 0.06 -0.14 -0.07 -0.04 2.88 2.68 3hipA1 ASN 150 HB3 0.04 -0.07 -0.01 -0.04 2.79 2.71 3hipA1 ASN 150 HD21 0.04 0.03 -0.17 -0.04 7.03 6.88 3hipA1 ASN 150 HD22 0.04 -0.04 -0.20 -0.04 7.74 7.50 3hipA1 PRO 151 HA 0.04 0.12 0.39 -0.51 4.44 4.48 3hipA1 PRO 151 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 3hipA1 PRO 151 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 3hipA1 PRO 151 HG2 0.02 -0.03 0.02 -0.04 2.03 2.00 3hipA1 PRO 151 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 3hipA1 PRO 151 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 3hipA1 PRO 151 HD3 0.02 0.33 -0.04 -0.04 3.65 3.92 3hipA1 ASP 152 H 0.03 0.08 -0.31 -0.55 8.40 7.65 3hipA1 ASP 152 HA 0.02 0.15 0.49 -0.75 4.63 4.53 3hipA1 SER 153 H 0.04 0.30 -0.59 -0.55 8.46 7.67 3hipA1 SER 153 HA 0.04 0.12 0.88 -0.75 4.49 4.77 3hipA1 SER 153 HB2 0.05 0.05 0.12 -0.04 3.95 4.12 3hipA1 SER 153 HB3 0.05 -0.01 -0.04 -0.04 3.93 3.89 3hipA1 ALA 154 H 0.04 0.07 0.13 -0.55 8.40 8.09 3hipA1 ALA 155 H 0.14 0.40 0.23 -0.55 8.40 8.62 3hipA1 ALA 156 H 0.05 0.16 0.10 -0.55 8.40 8.16 3hipA1 ASP 157 H -0.07 0.13 0.22 -0.55 8.40 8.13 3hipA1 ASP 157 HA -0.15 0.10 0.55 -0.75 4.63 4.37 3hipA1 TRP 158 H 0.11 0.25 -0.19 -0.55 7.97 7.58 3hipA1 TRP 158 HA 0.03 0.30 0.86 -0.75 4.62 5.06 3hipA1 TRP 158 HB2 0.02 0.03 0.24 -0.04 3.23 3.47 3hipA1 TRP 158 HB3 0.01 -0.00 0.00 -0.04 3.23 3.21 3hipA1 TRP 158 HD1 0.01 0.01 0.08 -0.04 7.22 7.29 3hipA1 TRP 158 HE1 0.02 -0.00 0.02 -0.04 10.20 10.19 3hipA1 TRP 158 HE3 0.03 0.12 -0.48 -0.04 7.59 7.22 3hipA1 TRP 158 HZ2 0.02 0.01 0.00 -0.04 7.44 7.43 3hipA1 TRP 158 HZ3 0.08 -0.03 -0.08 -0.04 7.13 7.06 3hipA1 TRP 158 HH2 0.05 -0.03 -0.01 -0.04 7.19 7.15 3hipA1 LYS 159 H 0.12 0.23 0.11 -0.55 8.42 8.33 3hipA1 LYS 159 HA 0.11 0.47 0.86 -0.75 4.32 5.00 3hipA1 LYS 159 HB2 0.07 -0.10 -0.08 -0.04 1.87 1.71 3hipA1 LYS 159 HB3 0.07 0.08 0.01 -0.04 1.79 1.90 3hipA1 LYS 159 HG2 0.04 -0.04 -0.30 -0.04 1.46 1.12 3hipA1 LYS 159 HG3 0.04 -0.07 -0.08 -0.04 1.46 1.30 3hipA1 LYS 159 HD2 0.06 0.41 -0.04 -0.04 1.69 2.08 3hipA1 LYS 159 HD3 0.07 -0.12 -0.52 -0.04 1.68 1.07 3hipA1 LYS 159 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 3hipA1 LYS 159 HE3 0.04 0.01 -0.14 -0.04 2.99 2.86 3hipA1 GLY 160 H 0.07 0.47 0.21 -0.55 8.43 8.64 3hipA1 GLY 160 HA2 0.08 0.18 0.68 -0.51 4.01 4.44 3hipA1 GLY 160 HA3 0.07 0.00 0.36 -0.51 4.01 3.93 3hipA1 CYS 161 H 0.09 0.40 0.17 -0.55 8.50 8.62 3hipA1 CYS 161 HA 0.11 0.28 0.81 -0.75 4.58 5.03 3hipA1 CYS 161 HB2 0.15 0.08 -0.20 -0.04 2.97 2.97 3hipA1 CYS 161 HB3 0.26 0.00 -0.04 -0.04 2.97 3.15 3hipA1 GLN 162 H 0.11 0.71 0.21 -0.55 8.47 8.94 3hipA1 GLN 162 HA 0.01 0.06 0.34 -0.75 4.36 4.02 3hipA1 GLN 162 HB2 0.04 -0.06 0.11 -0.04 2.15 2.20 3hipA1 GLN 162 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 3hipA1 GLN 162 HG2 0.09 0.06 0.03 -0.04 2.40 2.55 3hipA1 GLN 162 HG3 0.21 0.01 0.06 -0.04 2.39 2.64 3hipA1 GLN 162 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 3hipA1 GLN 162 HE22 0.10 0.04 -0.01 -0.04 7.69 7.78 3hipA1 LEU 163 H -0.08 0.03 -0.29 -0.55 8.37 7.47 3hipA1 LEU 163 HA -0.29 0.17 0.61 -0.75 4.35 4.08 3hipA1 LEU 163 HB2 -0.51 -0.03 -0.10 -0.04 1.64 0.95 3hipA1 LEU 163 HB3 -0.56 0.03 0.04 -0.04 1.64 1.11 3hipA1 LEU 163 HG -0.36 -0.07 -0.05 -0.04 1.64 1.12 3hipA1 LEU 163 HD13 -0.32 0.01 -0.06 -0.04 0.93 0.52 3hipA1 LEU 163 HD23 -0.52 0.02 -0.12 -0.04 0.89 0.23 3hipA1 PHE 164 H 0.05 0.26 -0.45 -0.55 8.34 7.64 3hipA1 PHE 164 HA -0.07 0.20 0.80 -0.75 4.62 4.80 3hipA1 PHE 164 HB2 -0.08 -0.02 0.03 -0.04 3.15 3.03 3hipA1 PHE 164 HB3 -0.09 -0.00 -0.01 -0.04 3.06 2.93 3hipA1 PHE 164 HD2 -0.11 -0.02 -0.15 -0.04 7.28 6.96 3hipA1 PHE 164 HE2 -0.12 -0.08 -0.23 -0.04 7.38 6.91 3hipA1 PHE 164 HZ -0.10 -0.00 -0.14 -0.04 7.32 7.03 3hipA1 PRO 165 HA 0.02 -0.01 0.37 -0.51 4.44 4.32 3hipA1 PRO 165 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.27 3hipA1 PRO 165 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 3hipA1 PRO 165 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 3hipA1 PRO 165 HG3 -0.04 0.14 0.01 -0.04 2.03 2.10 3hipA1 PRO 165 HD2 -0.04 0.06 0.03 -0.04 3.68 3.69 3hipA1 PRO 165 HD3 -0.11 0.19 -0.66 -0.04 3.65 3.03 3hipA1 GLY 166 H 0.02 0.10 0.18 -0.55 8.43 8.20 3hipA1 GLY 166 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 3hipA1 GLY 166 HA3 0.01 0.06 0.45 -0.51 4.01 4.01 3hipA1 LYS 167 H 0.05 0.46 -0.45 -0.55 8.42 7.93 3hipA1 LYS 167 HA -0.01 0.25 0.97 -0.75 4.32 4.77 3hipA1 LYS 167 HB2 0.06 -0.02 -0.06 -0.04 1.87 1.81 3hipA1 LYS 167 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.70 3hipA1 LYS 167 HG2 -0.02 0.07 -0.09 -0.04 1.46 1.38 3hipA1 LYS 167 HG3 0.03 0.08 -0.28 -0.04 1.46 1.24 3hipA1 LEU 168 H -0.04 0.56 0.17 -0.55 8.37 8.51 3hipA1 LEU 168 HA 0.07 0.19 0.92 -0.75 4.35 4.78 3hipA1 LEU 168 HB2 -0.01 -0.10 -0.14 -0.04 1.64 1.35 3hipA1 LEU 168 HB3 0.25 0.10 -0.22 -0.04 1.64 1.72 3hipA1 LEU 168 HG 0.01 -0.03 -0.41 -0.04 1.64 1.17 3hipA1 LEU 168 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3hipA1 LEU 168 HD23 0.09 0.04 -0.46 -0.04 0.89 0.52 3hipA1 ILE 169 H 0.12 0.52 0.21 -0.55 8.25 8.55 3hipA1 ILE 169 HA 0.13 0.10 0.81 -0.75 4.18 4.47 3hipA1 ILE 169 HB 0.23 -0.01 -0.01 -0.04 1.89 2.07 3hipA1 ILE 169 HG12 0.11 -0.09 -0.24 -0.04 1.49 1.24 3hipA1 ILE 169 HG13 0.10 0.15 -0.11 -0.04 1.21 1.30 3hipA1 ILE 169 HG23 -0.50 -0.01 -0.16 -0.04 0.93 0.21 3hipA1 ILE 169 HD13 0.13 -0.01 -0.45 -0.04 0.88 0.52 3hipA1 ASN 170 H 0.35 0.10 0.18 -0.55 8.53 8.61 3hipA1 ASN 170 HA -0.46 0.28 0.82 -0.75 4.76 4.64 3hipA1 ASN 170 HB2 -0.29 0.03 0.15 -0.04 2.88 2.74 3hipA1 ASN 170 HB3 -0.10 0.06 0.26 -0.04 2.79 2.96 3hipA1 ASN 170 HD21 -0.73 -0.01 0.02 -0.04 7.03 6.27 3hipA1 ASN 170 HD22 -1.25 0.04 0.02 -0.04 7.74 6.50 3hipA1 LEU 171 H -0.21 0.75 0.39 -0.55 8.37 8.75 3hipA1 LEU 171 HA 0.04 0.04 0.37 -0.75 4.35 4.04 3hipA1 LEU 171 HB2 -0.11 -0.04 0.19 -0.04 1.64 1.64 3hipA1 LEU 171 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.62 3hipA1 LEU 171 HG -0.04 0.21 0.08 -0.04 1.64 1.84 3hipA1 LEU 171 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 3hipA1 LEU 171 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 3hipA1 SER 172 H -0.12 0.07 -0.30 -0.55 8.46 7.56 3hipA1 SER 172 HA -0.08 0.16 0.84 -0.75 4.49 4.67 3hipA1 SER 172 HB2 -0.10 0.06 0.13 -0.04 3.95 4.00 3hipA1 SER 172 HB3 -0.07 -0.04 0.23 -0.04 3.93 4.00 3hipA1 GLY 173 H 0.08 0.42 -0.18 -0.55 8.43 8.20 3hipA1 GLY 173 HA2 0.06 0.06 0.15 -0.51 4.01 3.77 3hipA1 GLY 173 HA3 0.08 -0.03 0.39 -0.51 4.01 3.94 3hipA1 TRP 174 H 0.11 0.35 0.21 -0.55 7.97 8.09 3hipA1 TRP 174 HA 0.20 0.00 0.28 -0.75 4.62 4.35 3hipA1 TRP 174 HB2 -0.05 0.26 -0.08 -0.04 3.23 3.33 3hipA1 TRP 174 HB3 -0.00 -0.06 -0.05 -0.04 3.23 3.07 3hipA1 TRP 174 HD1 -0.38 0.06 -0.39 -0.04 7.22 6.48 3hipA1 TRP 174 HE1 -0.46 0.02 -0.07 -0.04 10.20 9.65 3hipA1 TRP 174 HE3 0.09 0.03 -0.44 -0.04 7.59 7.23 3hipA1 TRP 174 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.44 3hipA1 TRP 174 HZ3 0.09 0.03 -0.23 -0.04 7.13 6.97 3hipA1 TRP 174 HH2 0.06 0.05 -0.12 -0.04 7.19 7.14 3hipA1 CYS 175 H -0.97 0.32 0.12 -0.55 8.50 7.42 3hipA1 CYS 175 HA 0.00 0.30 0.18 -0.75 4.58 4.31 3hipA1 CYS 175 HB2 0.13 0.10 -0.08 -0.04 2.97 3.08 3hipA1 CYS 175 HB3 0.31 -0.03 -0.25 -0.04 2.97 2.96 3hipA1 ALA 176 H -0.15 0.85 0.21 -0.55 8.40 8.77 3hipA1 ALA 176 HA -0.45 0.05 0.42 -0.75 4.34 3.60 3hipA1 ALA 176 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 3hipA1 SER 177 H -0.18 -0.00 -0.46 -0.55 8.46 7.27 3hipA1 SER 177 HA 0.00 0.22 0.62 -0.75 4.49 4.58 3hipA1 SER 177 HB2 -0.07 -0.08 -0.04 -0.04 3.95 3.72 3hipA1 SER 177 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.92 3hipA1 TRP 178 H -0.21 0.34 -0.40 -0.55 7.97 7.15 3hipA1 TRP 178 HA -0.09 -0.14 0.25 -0.75 4.62 3.88 3hipA1 TRP 178 HB2 -0.79 -0.02 0.05 -0.04 3.23 2.43 3hipA1 TRP 178 HB3 -0.07 0.05 0.01 -0.04 3.23 3.18 3hipA1 TRP 178 HD1 -0.01 -0.09 -0.28 -0.04 7.22 6.80 3hipA1 TRP 178 HE1 0.11 0.17 -0.15 -0.04 10.20 10.29 3hipA1 TRP 178 HE3 0.12 0.04 -0.32 -0.04 7.59 7.38 3hipA1 TRP 178 HZ2 0.06 0.06 -0.14 -0.04 7.44 7.39 3hipA1 TRP 178 HZ3 0.07 0.24 -0.22 -0.04 7.13 7.18 3hipA1 TRP 178 HH2 0.05 -0.01 -0.20 -0.04 7.19 6.98 3hipA1 THR 179 H -0.87 0.03 0.20 -0.55 8.28 7.10 3hipA1 THR 179 HA -0.50 0.24 0.86 -0.75 4.39 4.24 3hipA1 THR 179 HB -0.65 -0.20 0.14 -0.04 4.32 3.57 3hipA1 THR 179 HG23 -0.34 0.04 -0.09 -0.04 1.22 0.78 3hipA1 LEU 180 H -0.85 0.23 0.12 -0.55 8.37 7.31 3hipA1 LEU 180 HA -0.75 0.18 0.50 -0.75 4.35 3.53 3hipA1 LEU 180 HB2 0.06 -0.03 0.07 -0.04 1.64 1.69 3hipA1 LEU 180 HB3 -0.15 -0.04 0.13 -0.04 1.64 1.53 3hipA1 LEU 180 HG -0.05 0.21 -0.26 -0.04 1.64 1.50 3hipA1 LEU 180 HD13 0.17 -0.01 0.03 -0.04 0.93 1.08 3hipA1 LEU 180 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 3hipA1 ARG 181 H -0.23 0.61 0.21 -0.55 8.46 8.50 3hipA1 ARG 181 HA -0.24 -0.11 0.27 -0.75 4.34 3.51 3hipA1 ARG 181 HB2 -0.09 0.08 -0.25 -0.04 1.90 1.60 3hipA1 ARG 181 HB3 -0.06 -0.03 -0.09 -0.04 1.80 1.58 3hipA1 ARG 181 HG2 -0.09 -0.13 -0.06 -0.04 1.67 1.36 3hipA1 ARG 181 HG3 -0.14 0.08 -0.17 -0.04 1.67 1.40 3hipA1 ARG 181 HD2 -0.03 0.12 -0.09 -0.04 3.22 3.19 3hipA1 ARG 181 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.06 3hipA1 ALA 182 H -0.16 0.04 0.17 -0.55 8.40 7.90 3hipA1 ALA 182 HA -0.09 0.12 0.38 -0.75 4.34 4.00 3hipA1 ALA 182 HB3 -0.08 -0.03 0.12 -0.04 1.41 1.38 3hipA1 GLY 183 H -0.05 0.04 -0.07 -0.55 8.43 7.80 3hipA1 GLY 183 HA2 -0.02 0.03 0.10 -0.51 4.01 3.61 3hipA1 GLY 183 HA3 -0.02 0.30 0.66 -0.51 4.01 4.43