============================================================================= 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 21 0.900 -17.409 186.236 41.016 -99.200 -91.000 TYR 29 0.840 -13.377 179.494 54.859 -99.200 -91.000 TYR 30 0.840 -12.800 184.260 54.851 -99.200 -91.000 TRP 33 1.040 -24.019 184.726 57.923 -99.200 -91.000 TRP6 33 1.020 -24.804 186.747 56.985 -99.200 -91.000 HIS 54 0.900 -19.745 176.639 39.116 -99.200 -91.000 TYR 55 0.840 -20.505 180.687 36.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugK1 VAL 107 HA -0.00 -0.01 0.17 -0.75 4.13 3.54 3hugK1 VAL 107 HB -0.00 0.02 0.07 -0.04 2.12 2.17 3hugK1 VAL 107 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.92 3hugK1 VAL 107 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 3hugK1 ASN 108 H -0.00 0.30 0.14 -0.55 8.53 8.42 3hugK1 ASN 108 HA 0.00 0.20 0.93 -0.75 4.76 5.13 3hugK1 ASN 108 HB2 -0.00 0.10 -0.18 -0.04 2.88 2.76 3hugK1 ASN 108 HB3 0.00 -0.34 -0.00 -0.04 2.79 2.41 3hugK1 ASN 108 HD21 0.00 0.02 0.03 -0.04 7.03 7.03 3hugK1 ASN 108 HD22 0.00 0.06 -0.07 -0.04 7.74 7.69 3hugK1 ALA 109 H 0.00 0.23 0.18 -0.55 8.40 8.27 3hugK1 ALA 109 HA 0.00 0.13 0.52 -0.75 4.34 4.25 3hugK1 ALA 109 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 3hugK1 ALA 110 H 0.00 0.08 -0.14 -0.55 8.40 7.80 3hugK1 ALA 110 HA 0.00 0.12 0.46 -0.75 4.34 4.18 3hugK1 ALA 110 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3hugK1 LEU 111 H 0.00 0.08 -0.19 -0.55 8.37 7.71 3hugK1 LEU 111 HA -0.00 0.08 0.53 -0.75 4.35 4.20 3hugK1 ASP 112 H -0.00 0.42 -0.13 -0.55 8.40 8.14 3hugK1 ASP 112 HA -0.00 0.06 0.38 -0.75 4.63 4.31 3hugK1 ASP 112 HB2 0.00 0.01 0.21 -0.04 2.71 2.89 3hugK1 ASP 112 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 3hugK1 ARG 113 H 0.00 0.50 -0.12 -0.55 8.46 8.29 3hugK1 ARG 113 HA 0.00 0.01 0.39 -0.75 4.34 3.99 3hugK1 ARG 113 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 3hugK1 ARG 113 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 3hugK1 ARG 113 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 3hugK1 ARG 113 HG3 0.00 0.14 0.22 -0.04 1.67 1.98 3hugK1 ARG 113 HD2 0.00 -0.06 0.04 -0.04 3.22 3.17 3hugK1 ARG 113 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 3hugK1 LEU 114 H -0.00 0.35 -0.27 -0.55 8.37 7.91 3hugK1 LEU 114 HA -0.01 0.00 0.52 -0.75 4.35 4.12 3hugK1 LEU 114 HB2 -0.00 0.18 0.22 -0.04 1.64 2.00 3hugK1 LEU 114 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.61 3hugK1 LEU 114 HG -0.00 0.21 0.14 -0.04 1.64 1.94 3hugK1 LEU 114 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3hugK1 LEU 114 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 3hugK1 LEU 115 H -0.00 0.58 0.01 -0.55 8.37 8.41 3hugK1 LEU 115 HA -0.00 -0.00 0.49 -0.75 4.35 4.08 3hugK1 LEU 115 HB2 -0.00 0.09 0.12 -0.04 1.64 1.81 3hugK1 LEU 115 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 3hugK1 LEU 115 HG -0.00 0.12 0.08 -0.04 1.64 1.80 3hugK1 LEU 115 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 3hugK1 LEU 115 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 3hugK1 ILE 116 H -0.00 0.81 -0.06 -0.55 8.25 8.45 3hugK1 ILE 116 HA -0.01 -0.01 0.44 -0.75 4.18 3.85 3hugK1 ILE 116 HB 0.00 0.04 0.14 -0.04 1.89 2.04 3hugK1 ILE 116 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.37 3hugK1 ILE 116 HG13 -0.00 0.30 -0.00 -0.04 1.21 1.46 3hugK1 ILE 116 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 3hugK1 ILE 116 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 3hugK1 ALA 117 H -0.01 0.80 -0.03 -0.55 8.40 8.61 3hugK1 ALA 117 HA -0.02 -0.03 0.46 -0.75 4.34 4.00 3hugK1 ALA 117 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 3hugK1 ASP 118 H -0.01 0.66 -0.11 -0.55 8.40 8.39 3hugK1 ASP 118 HA -0.01 -0.03 0.48 -0.75 4.63 4.31 3hugK1 ASP 118 HB2 -0.01 0.12 0.17 -0.04 2.71 2.95 3hugK1 ASP 118 HB3 -0.00 0.17 0.21 -0.04 2.70 3.04 3hugK1 ALA 119 H -0.00 0.77 -0.07 -0.55 8.40 8.55 3hugK1 ALA 119 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 3hugK1 ALA 119 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3hugK1 LEU 120 H -0.00 0.58 -0.11 -0.55 8.37 8.30 3hugK1 LEU 120 HA 0.01 -0.03 0.48 -0.75 4.35 4.05 3hugK1 LEU 120 HB2 -0.02 0.13 0.18 -0.04 1.64 1.89 3hugK1 LEU 120 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 3hugK1 LEU 120 HG 0.02 0.03 0.02 -0.04 1.64 1.66 3hugK1 LEU 120 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 3hugK1 LEU 120 HD23 0.05 -0.02 0.00 -0.04 0.89 0.87 3hugK1 ALA 121 H -0.01 0.55 -0.13 -0.55 8.40 8.26 3hugK1 ALA 121 HA -0.01 -0.01 0.51 -0.75 4.34 4.08 3hugK1 ALA 121 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3hugK1 GLN 122 H 0.00 0.38 -0.27 -0.55 8.47 8.04 3hugK1 GLN 122 HA 0.00 0.04 0.55 -0.75 4.36 4.20 3hugK1 GLN 122 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 3hugK1 GLN 122 HB3 0.01 -0.11 0.08 -0.04 2.02 1.96 3hugK1 GLN 122 HG2 -0.00 -0.07 -0.02 -0.04 2.40 2.27 3hugK1 GLN 122 HG3 -0.00 0.35 0.06 -0.04 2.39 2.75 3hugK1 GLN 122 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 3hugK1 GLN 122 HE22 -0.00 0.03 -0.13 -0.04 7.69 7.54 3hugK1 LEU 123 H 0.02 0.27 -0.36 -0.55 8.37 7.75 3hugK1 LEU 123 HA 0.07 -0.09 0.41 -0.75 4.35 3.99 3hugK1 LEU 123 HB2 0.04 0.39 0.15 -0.04 1.64 2.17 3hugK1 LEU 123 HB3 0.08 -0.03 -0.04 -0.04 1.64 1.61 3hugK1 LEU 123 HG 0.13 -0.16 -0.02 -0.04 1.64 1.56 3hugK1 LEU 123 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 3hugK1 LEU 123 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3hugK1 SER 124 H 0.01 0.02 0.20 -0.55 8.46 8.14 3hugK1 SER 124 HA -0.04 0.22 0.68 -0.75 4.49 4.59 3hugK1 SER 124 HB2 -0.13 -0.01 0.17 -0.04 3.95 3.94 3hugK1 SER 124 HB3 -0.17 0.12 0.18 -0.04 3.93 4.03 3hugK1 ALA 125 H -0.04 0.19 0.17 -0.55 8.40 8.18 3hugK1 ALA 125 HA -0.00 0.16 0.34 -0.75 4.34 4.09 3hugK1 ALA 125 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3hugK1 GLU 126 H -0.05 0.10 -0.12 -0.55 8.60 7.98 3hugK1 GLU 126 HA 0.03 0.12 0.40 -0.75 4.29 4.07 3hugK1 GLU 126 HB2 -0.09 -0.04 0.06 -0.04 2.09 1.98 3hugK1 GLU 126 HB3 0.03 0.04 -0.06 -0.04 1.99 1.96 3hugK1 GLU 126 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 3hugK1 GLU 126 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 3hugK1 HIS 127 H -0.00 0.10 -0.32 -0.55 8.41 7.64 3hugK1 HIS 127 HA 0.04 0.08 0.50 -0.75 4.63 4.49 3hugK1 HIS 127 HB2 0.02 0.07 0.16 -0.04 3.26 3.47 3hugK1 HIS 127 HB3 0.02 0.04 0.06 -0.04 3.20 3.28 3hugK1 HIS 127 HD2 0.06 0.01 -0.09 -0.04 6.97 6.91 3hugK1 HIS 127 HE1 0.03 0.05 -0.06 -0.04 7.75 7.73 3hugK1 ARG 128 H 0.08 0.61 -0.11 -0.55 8.46 8.49 3hugK1 ARG 128 HA 0.06 0.01 0.41 -0.75 4.34 4.06 3hugK1 ARG 128 HB2 0.03 0.15 0.03 -0.04 1.90 2.07 3hugK1 ARG 128 HB3 0.02 0.03 0.07 -0.04 1.80 1.87 3hugK1 ARG 128 HG2 -0.01 -0.08 -0.09 -0.04 1.67 1.45 3hugK1 ARG 128 HG3 0.01 -0.05 0.04 -0.04 1.67 1.62 3hugK1 ARG 128 HD2 -0.03 -0.07 -0.07 -0.04 3.22 3.00 3hugK1 ARG 128 HD3 -0.01 0.26 -0.08 -0.04 3.22 3.34 3hugK1 ALA 129 H 0.04 0.76 -0.10 -0.55 8.40 8.55 3hugK1 ALA 129 HA -0.00 0.00 0.34 -0.75 4.34 3.93 3hugK1 ALA 129 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 3hugK1 VAL 130 H 0.07 0.37 -0.34 -0.55 8.24 7.79 3hugK1 VAL 130 HA 0.05 0.07 0.48 -0.75 4.13 3.98 3hugK1 VAL 130 HB 0.07 -0.06 0.00 -0.04 2.12 2.09 3hugK1 VAL 130 HG13 0.08 0.00 -0.03 -0.04 0.97 0.99 3hugK1 VAL 130 HG23 0.09 0.05 -0.03 -0.04 0.95 1.02 3hugK1 ILE 131 H 0.06 0.50 -0.04 -0.55 8.25 8.22 3hugK1 ILE 131 HA 0.05 -0.01 0.55 -0.75 4.18 4.02 3hugK1 ILE 131 HB 0.07 0.11 0.17 -0.04 1.89 2.20 3hugK1 ILE 131 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 3hugK1 ILE 131 HG13 0.02 0.10 0.07 -0.04 1.21 1.36 3hugK1 ILE 131 HG23 0.13 -0.01 -0.11 -0.04 0.93 0.90 3hugK1 ILE 131 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.68 3hugK1 GLN 132 H 0.05 0.77 -0.11 -0.55 8.47 8.64 3hugK1 GLN 132 HA 0.25 -0.01 0.37 -0.75 4.36 4.21 3hugK1 GLN 132 HB2 -0.02 0.02 0.06 -0.04 2.15 2.18 3hugK1 GLN 132 HB3 -0.05 0.12 0.13 -0.04 2.02 2.18 3hugK1 GLN 132 HG2 -0.16 -0.01 -0.28 -0.04 2.40 1.91 3hugK1 GLN 132 HG3 -0.08 -0.04 -0.04 -0.04 2.39 2.19 3hugK1 GLN 132 HE21 -0.08 -0.01 -0.05 -0.04 6.97 6.80 3hugK1 GLN 132 HE22 -0.10 -0.01 -0.06 -0.04 7.69 7.48 3hugK1 ARG 133 H -0.08 0.53 -0.16 -0.55 8.46 8.20 3hugK1 ARG 133 HA -0.62 0.02 0.26 -0.75 4.34 3.25 3hugK1 ARG 133 HB2 -0.07 0.20 0.17 -0.04 1.90 2.16 3hugK1 ARG 133 HB3 -0.03 -0.08 -0.04 -0.04 1.80 1.62 3hugK1 ARG 133 HG2 -1.38 -0.05 -0.00 -0.04 1.67 0.19 3hugK1 ARG 133 HG3 -0.64 -0.02 -0.01 -0.04 1.67 0.96 3hugK1 ARG 133 HD2 0.12 -0.04 -0.03 -0.04 3.22 3.24 3hugK1 ARG 133 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.22 3hugK1 SER 134 H 0.01 0.43 -0.30 -0.55 8.46 8.05 3hugK1 SER 134 HA 0.08 0.19 0.51 -0.75 4.49 4.51 3hugK1 SER 134 HB2 0.06 -0.03 0.01 -0.04 3.95 3.95 3hugK1 SER 134 HB3 0.07 -0.04 0.05 -0.04 3.93 3.97 3hugK1 TYR 135 H 0.09 0.40 0.15 -0.55 8.29 8.37 3hugK1 TYR 135 HA -0.13 0.10 0.47 -0.75 4.56 4.25 3hugK1 TYR 135 HB2 -0.17 -0.06 0.11 -0.04 3.06 2.89 3hugK1 TYR 135 HB3 -0.35 0.09 0.16 -0.04 2.98 2.84 3hugK1 TYR 135 HD2 -1.05 -0.00 -0.12 -0.04 7.15 5.94 3hugK1 TYR 135 HE2 -0.30 -0.01 -0.04 -0.04 6.85 6.46 3hugK1 TYR 136 H 0.11 0.38 0.08 -0.55 8.29 8.31 3hugK1 TYR 136 HA -0.12 0.13 0.63 -0.75 4.56 4.45 3hugK1 TYR 136 HB2 -0.04 0.10 0.16 -0.04 3.06 3.23 3hugK1 TYR 136 HB3 -0.03 -0.03 0.06 -0.04 2.98 2.94 3hugK1 TYR 136 HD2 0.07 0.03 -0.02 -0.04 7.15 7.19 3hugK1 TYR 136 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.81 3hugK1 ARG 137 H -0.14 0.25 -0.22 -0.55 8.46 7.80 3hugK1 ARG 137 HA -0.09 0.15 0.81 -0.75 4.34 4.46 3hugK1 ARG 137 HB2 -0.85 0.16 0.12 -0.04 1.90 1.29 3hugK1 ARG 137 HB3 -0.87 -0.07 0.07 -0.04 1.80 0.89 3hugK1 ARG 137 HG2 -0.23 0.01 -0.05 -0.04 1.67 1.36 3hugK1 ARG 137 HG3 -0.29 0.01 -0.22 -0.04 1.67 1.12 3hugK1 ARG 137 HD2 -1.30 -0.04 -0.07 -0.04 3.22 1.78 3hugK1 ARG 137 HD3 -0.83 -0.02 -0.03 -0.04 3.22 2.30 3hugK1 GLY 138 H -0.09 0.13 -0.45 -0.55 8.43 7.46 3hugK1 GLY 138 HA2 -0.02 0.17 0.36 -0.51 4.01 4.01 3hugK1 GLY 138 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 3hugK1 TRP 139 H 0.15 0.51 0.02 -0.55 7.97 8.10 3hugK1 TRP 139 HA -0.00 0.05 0.55 -0.75 4.62 4.47 3hugK1 TRP 139 HB2 0.02 0.11 -0.07 -0.04 3.23 3.25 3hugK1 TRP 139 HB3 0.01 -0.16 -0.04 -0.04 3.23 3.01 3hugK1 TRP 139 HD1 0.00 0.17 -0.31 -0.04 7.22 7.05 3hugK1 TRP 139 HE1 0.01 0.02 -0.01 -0.04 10.20 10.18 3hugK1 TRP 139 HE3 0.02 -0.08 -0.17 -0.04 7.59 7.32 3hugK1 TRP 139 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 3hugK1 TRP 139 HZ3 0.02 -0.00 -0.04 -0.04 7.13 7.07 3hugK1 TRP 139 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 3hugK1 SER 140 H 0.11 0.07 0.18 -0.55 8.46 8.27 3hugK1 SER 140 HA 0.09 0.26 0.65 -0.75 4.49 4.73 3hugK1 SER 140 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 3hugK1 SER 140 HB3 0.03 0.17 0.15 -0.04 3.93 4.24 3hugK1 THR 141 H 0.06 0.21 0.16 -0.55 8.28 8.16 3hugK1 THR 141 HA 0.08 0.12 0.40 -0.75 4.39 4.24 3hugK1 THR 141 HB 0.04 0.04 0.19 -0.04 4.32 4.55 3hugK1 THR 141 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.10 3hugK1 ALA 142 H 0.03 0.10 -0.13 -0.55 8.40 7.86 3hugK1 ALA 142 HA 0.02 0.06 0.44 -0.75 4.34 4.10 3hugK1 ALA 142 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3hugK1 GLN 143 H 0.00 0.05 -0.24 -0.55 8.47 7.73 3hugK1 GLN 143 HA -0.12 0.09 0.47 -0.75 4.36 4.05 3hugK1 GLN 143 HB2 -0.06 0.05 0.10 -0.04 2.15 2.21 3hugK1 GLN 143 HB3 -0.52 0.08 0.03 -0.04 2.02 1.56 3hugK1 GLN 143 HG2 -0.22 0.06 0.04 -0.04 2.40 2.25 3hugK1 GLN 143 HG3 -0.09 -0.12 0.07 -0.04 2.39 2.20 3hugK1 GLN 143 HE21 -0.16 0.09 0.04 -0.04 6.97 6.90 3hugK1 GLN 143 HE22 -0.19 0.00 0.03 -0.04 7.69 7.49 3hugK1 ILE 144 H 0.16 0.60 -0.16 -0.55 8.25 8.30 3hugK1 ILE 144 HA 0.41 0.06 0.40 -0.75 4.18 4.30 3hugK1 ILE 144 HB 0.14 0.06 0.06 -0.04 1.89 2.11 3hugK1 ILE 144 HG12 0.38 -0.03 -0.13 -0.04 1.49 1.67 3hugK1 ILE 144 HG13 0.33 0.17 -0.17 -0.04 1.21 1.50 3hugK1 ILE 144 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.91 3hugK1 ILE 144 HD13 0.14 0.00 -0.23 -0.04 0.88 0.74 3hugK1 ALA 145 H 0.07 0.40 -0.27 -0.55 8.40 8.06 3hugK1 ALA 145 HA 0.07 -0.02 0.25 -0.75 4.34 3.88 3hugK1 ALA 145 HB3 0.04 0.07 0.04 -0.04 1.41 1.51 3hugK1 THR 146 H 0.02 0.38 -0.22 -0.55 8.28 7.91 3hugK1 THR 146 HA 0.01 0.04 0.48 -0.75 4.39 4.16 3hugK1 THR 146 HB -0.06 0.09 0.20 -0.04 4.32 4.51 3hugK1 THR 146 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 3hugK1 ASP 147 H 0.05 0.59 -0.05 -0.55 8.40 8.44 3hugK1 ASP 147 HA 0.06 0.02 0.39 -0.75 4.63 4.35 3hugK1 ASP 147 HB2 0.17 0.01 0.11 -0.04 2.71 2.95 3hugK1 ASP 147 HB3 0.34 0.05 0.11 -0.04 2.70 3.16 3hugK1 LEU 148 H 0.10 0.40 -0.31 -0.55 8.37 8.01 3hugK1 LEU 148 HA 0.07 0.16 0.69 -0.75 4.35 4.52 3hugK1 LEU 148 HB2 0.08 -0.05 -0.03 -0.04 1.64 1.59 3hugK1 LEU 148 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 3hugK1 LEU 148 HG 0.14 0.08 -0.05 -0.04 1.64 1.76 3hugK1 LEU 148 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 3hugK1 LEU 148 HD23 0.08 0.01 -0.10 -0.04 0.89 0.83 3hugK1 GLY 149 H 0.05 0.28 -0.35 -0.55 8.43 7.86 3hugK1 GLY 149 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 3hugK1 GLY 149 HA3 0.03 -0.02 0.38 -0.51 4.01 3.89 3hugK1 ILE 150 H 0.04 0.19 -0.14 -0.55 8.25 7.80 3hugK1 ILE 150 HA 0.03 0.20 0.82 -0.75 4.18 4.48 3hugK1 ILE 150 HB 0.04 -0.14 0.08 -0.04 1.89 1.84 3hugK1 ILE 150 HG12 0.06 0.02 -0.09 -0.04 1.49 1.43 3hugK1 ILE 150 HG13 0.05 0.02 -0.30 -0.04 1.21 0.94 3hugK1 ILE 150 HG23 0.04 0.05 -0.12 -0.04 0.93 0.86 3hugK1 ILE 150 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.73 3hugK1 ALA 151 H 0.03 0.13 0.10 -0.55 8.40 8.12 3hugK1 ALA 151 HA 0.02 0.15 0.54 -0.75 4.34 4.29 3hugK1 ALA 151 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3hugK1 GLU 152 H 0.02 0.21 0.18 -0.55 8.60 8.47 3hugK1 GLU 152 HA 0.04 0.15 0.45 -0.75 4.29 4.18 3hugK1 GLU 152 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 3hugK1 GLU 152 HB3 0.02 0.02 0.01 -0.04 1.99 1.99 3hugK1 GLU 152 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 3hugK1 GLU 152 HG3 0.02 0.05 -0.07 -0.04 2.34 2.30 3hugK1 GLY 153 H 0.02 0.14 -0.07 -0.55 8.43 7.97 3hugK1 GLY 153 HA2 0.02 0.08 0.43 -0.51 4.01 4.03 3hugK1 GLY 153 HA3 0.02 0.10 0.27 -0.51 4.01 3.88 3hugK1 THR 154 H 0.04 0.17 -0.63 -0.55 8.28 7.31 3hugK1 THR 154 HA 0.06 0.07 0.50 -0.75 4.39 4.26 3hugK1 THR 154 HB 0.05 0.17 -0.00 -0.04 4.32 4.50 3hugK1 THR 154 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 3hugK1 VAL 155 H 0.05 0.38 -0.08 -0.55 8.24 8.05 3hugK1 VAL 155 HA 0.07 0.05 0.49 -0.75 4.13 4.00 3hugK1 VAL 155 HB 0.05 0.14 0.21 -0.04 2.12 2.49 3hugK1 VAL 155 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 3hugK1 VAL 155 HG23 0.07 0.04 -0.08 -0.04 0.95 0.95 3hugK1 LYS 156 H 0.04 0.43 -0.18 -0.55 8.42 8.16 3hugK1 LYS 156 HA 0.04 0.03 0.28 -0.75 4.32 3.91 3hugK1 LYS 156 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 3hugK1 LYS 156 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 3hugK1 LYS 156 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 3hugK1 LYS 156 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 3hugK1 LYS 156 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3hugK1 LYS 156 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 3hugK1 LYS 156 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3hugK1 LYS 156 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 3hugK1 SER 157 H 0.04 0.47 -0.02 -0.55 8.46 8.40 3hugK1 SER 157 HA -0.04 0.02 0.39 -0.75 4.49 4.11 3hugK1 SER 157 HB2 0.21 -0.01 0.06 -0.04 3.95 4.16 3hugK1 SER 157 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 3hugK1 ARG 158 H 0.12 0.60 -0.29 -0.55 8.46 8.34 3hugK1 ARG 158 HA 0.26 -0.04 0.44 -0.75 4.34 4.25 3hugK1 ARG 158 HB2 0.13 0.23 0.16 -0.04 1.90 2.38 3hugK1 ARG 158 HB3 0.11 0.05 0.12 -0.04 1.80 2.04 3hugK1 ARG 158 HG2 0.22 -0.03 -0.08 -0.04 1.67 1.74 3hugK1 ARG 158 HG3 0.21 -0.07 0.01 -0.04 1.67 1.78 3hugK1 ARG 158 HD2 0.10 0.02 -0.05 -0.04 3.22 3.25 3hugK1 ARG 158 HD3 0.11 -0.01 -0.07 -0.04 3.22 3.21 3hugK1 LEU 159 H 0.07 0.68 -0.07 -0.55 8.37 8.51 3hugK1 LEU 159 HA 0.01 -0.02 0.54 -0.75 4.35 4.12 3hugK1 LEU 159 HB2 0.04 0.15 0.17 -0.04 1.64 1.96 3hugK1 LEU 159 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 3hugK1 LEU 159 HG 0.05 0.01 -0.02 -0.04 1.64 1.64 3hugK1 LEU 159 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3hugK1 LEU 159 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 3hugK1 HIS 160 H 0.06 0.66 -0.06 -0.55 8.41 8.53 3hugK1 HIS 160 HA -0.13 -0.01 0.42 -0.75 4.63 4.16 3hugK1 HIS 160 HB2 -0.17 -0.02 0.11 -0.04 3.26 3.14 3hugK1 HIS 160 HB3 -0.34 0.19 0.26 -0.04 3.20 3.27 3hugK1 HIS 160 HD2 -0.14 -0.01 0.02 -0.04 6.97 6.79 3hugK1 HIS 160 HE1 -0.31 -0.00 -0.04 -0.04 7.75 7.34 3hugK1 TYR 161 H 0.00 0.56 -0.12 -0.55 8.29 8.18 3hugK1 TYR 161 HA -0.20 0.04 0.45 -0.75 4.56 4.11 3hugK1 TYR 161 HB2 -0.00 0.07 0.13 -0.04 3.06 3.22 3hugK1 TYR 161 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.90 3hugK1 TYR 161 HD2 0.07 0.04 -0.04 -0.04 7.15 7.18 3hugK1 TYR 161 HE2 0.10 -0.02 -0.02 -0.04 6.85 6.86 3hugK1 ALA 162 H -0.23 0.67 0.03 -0.55 8.40 8.32 3hugK1 ALA 162 HA -0.88 -0.05 0.50 -0.75 4.34 3.15 3hugK1 ALA 162 HB3 -0.12 0.02 0.19 -0.04 1.41 1.45 3hugK1 VAL 163 H -0.14 0.78 -0.09 -0.55 8.24 8.24 3hugK1 VAL 163 HA -0.09 0.02 0.43 -0.75 4.13 3.74 3hugK1 VAL 163 HB -0.12 0.13 0.12 -0.04 2.12 2.22 3hugK1 VAL 163 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 3hugK1 VAL 163 HG23 -0.07 -0.00 0.04 -0.04 0.95 0.88 3hugK1 ARG 164 H -0.19 0.39 -0.21 -0.55 8.46 7.90 3hugK1 ARG 164 HA -0.10 0.02 0.50 -0.75 4.34 4.00 3hugK1 ARG 164 HB2 -0.12 0.05 0.15 -0.04 1.90 1.94 3hugK1 ARG 164 HB3 -0.09 -0.05 0.08 -0.04 1.80 1.69 3hugK1 ARG 164 HG2 -0.22 -0.08 0.03 -0.04 1.67 1.36 3hugK1 ARG 164 HG3 -0.47 0.54 0.20 -0.04 1.67 1.89 3hugK1 ARG 164 HD2 -0.67 -0.02 -0.02 -0.04 3.22 2.47 3hugK1 ARG 164 HD3 -0.17 -0.03 0.01 -0.04 3.22 2.99 3hugK1 ALA 165 H -0.10 0.85 0.00 -0.55 8.40 8.61 3hugK1 ALA 165 HA 0.02 0.00 0.51 -0.75 4.34 4.11 3hugK1 ALA 165 HB3 0.06 0.00 0.12 -0.04 1.41 1.56 3hugK1 LEU 166 H -0.05 0.55 -0.22 -0.55 8.37 8.11 3hugK1 LEU 166 HA -0.00 0.04 0.30 -0.75 4.35 3.93 3hugK1 LEU 166 HB2 -0.04 0.16 0.20 -0.04 1.64 1.92 3hugK1 LEU 166 HB3 -0.04 0.05 0.08 -0.04 1.64 1.69 3hugK1 LEU 166 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 3hugK1 LEU 166 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 3hugK1 LEU 166 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.75 3hugK1 ARG 167 H -0.05 0.58 -0.11 -0.55 8.46 8.33 3hugK1 ARG 167 HA -0.03 -0.02 0.30 -0.75 4.34 3.83 3hugK1 ARG 167 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 3hugK1 ARG 167 HB3 -0.04 0.10 0.16 -0.04 1.80 1.98 3hugK1 ARG 167 HG2 -0.03 0.01 -0.17 -0.04 1.67 1.45 3hugK1 ARG 167 HG3 -0.03 -0.05 0.00 -0.04 1.67 1.55 3hugK1 ARG 167 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.11 3hugK1 ARG 167 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3hugK1 LEU 168 H -0.02 0.49 -0.23 -0.55 8.37 8.06 3hugK1 LEU 168 HA -0.01 0.01 0.44 -0.75 4.35 4.03 3hugK1 LEU 168 HB2 -0.00 0.23 0.22 -0.04 1.64 2.05 3hugK1 LEU 168 HB3 0.00 0.04 0.07 -0.04 1.64 1.72 3hugK1 LEU 168 HG 0.00 -0.03 0.01 -0.04 1.64 1.59 3hugK1 LEU 168 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3hugK1 LEU 168 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3hugK1 THR 169 H -0.00 0.54 -0.11 -0.55 8.28 8.16 3hugK1 THR 169 HA 0.00 -0.00 0.40 -0.75 4.39 4.03 3hugK1 THR 169 HB -0.00 0.13 0.19 -0.04 4.32 4.60 3hugK1 THR 169 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 3hugK1 LEU 170 H -0.01 0.62 -0.08 -0.55 8.37 8.34 3hugK1 LEU 170 HA -0.01 -0.02 0.37 -0.75 4.35 3.93 3hugK1 LEU 170 HB2 -0.02 0.12 0.13 -0.04 1.64 1.84 3hugK1 LEU 170 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.46 3hugK1 LEU 170 HG -0.02 -0.05 -0.04 -0.04 1.64 1.49 3hugK1 LEU 170 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3hugK1 LEU 170 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 3hugK1 GLN 171 H -0.01 0.57 -0.23 -0.55 8.47 8.26 3hugK1 GLN 171 HA -0.01 0.26 0.74 -0.75 4.36 4.59 3hugK1 GLN 171 HB2 -0.01 0.07 0.20 -0.04 2.15 2.37 3hugK1 GLN 171 HB3 -0.01 -0.10 0.05 -0.04 2.02 1.92 3hugK1 GLN 171 HG2 -0.01 0.07 -0.16 -0.04 2.40 2.26 3hugK1 GLN 171 HG3 -0.01 0.06 -0.03 -0.04 2.39 2.37 3hugK1 GLN 171 HE21 -0.01 -0.12 -0.06 -0.04 6.97 6.74 3hugK1 GLN 171 HE22 -0.01 0.45 -0.10 -0.04 7.69 7.99 3hugK1 GLU 172 H -0.00 0.58 0.03 -0.55 8.60 8.66 3hugK1 GLU 172 HA -0.00 0.02 0.50 -0.75 4.29 4.05 3hugK1 GLU 172 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.14 3hugK1 GLU 172 HB3 -0.00 0.12 0.19 -0.04 1.99 2.25 3hugK1 GLU 172 HG2 -0.00 0.02 -0.15 -0.04 2.34 2.16 3hugK1 GLU 172 HG3 -0.00 -0.04 0.10 -0.04 2.34 2.36 3hugK1 LEU 173 H -0.00 0.40 -0.22 -0.55 8.37 8.00 3hugK1 LEU 173 HA -0.00 0.07 0.54 -0.75 4.35 4.20 3hugK1 LEU 173 HB2 -0.00 0.07 0.10 -0.04 1.64 1.76 3hugK1 LEU 173 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.51 3hugK1 LEU 173 HG -0.00 -0.07 0.04 -0.04 1.64 1.56 3hugK1 LEU 173 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 3hugK1 LEU 173 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 3hugK1 GLY 174 H -0.00 0.33 -0.47 -0.55 8.43 7.74 3hugK1 GLY 174 HA2 -0.00 0.06 0.25 -0.51 4.01 3.80 3hugK1 GLY 174 HA3 -0.00 0.06 0.52 -0.51 4.01 4.07 3hugK1 VAL 175 H -0.01 0.43 0.05 -0.55 8.24 8.16 3hugK1 VAL 175 HA -0.01 0.09 0.57 -0.75 4.13 4.03 3hugK1 VAL 175 HB -0.01 0.02 0.11 -0.04 2.12 2.20 3hugK1 VAL 175 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 3hugK1 VAL 175 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 3hugK1 THR 176 H -0.01 0.33 0.00 -0.55 8.28 8.05 3hugK1 THR 176 HA -0.01 0.15 0.74 -0.75 4.39 4.52 3hugK1 THR 176 HB -0.02 -0.04 -0.17 -0.04 4.32 4.05 3hugK1 THR 176 HG23 -0.02 0.02 -0.23 -0.04 1.22 0.95 3hugK1 ARG 177 H -0.01 0.08 0.00 -0.55 8.46 7.98 3hugK1 ARG 177 HA -0.01 0.24 0.24 -0.75 4.34 4.06 3hugK1 ARG 177 HB2 -0.01 0.05 0.02 -0.04 1.90 1.92 3hugK1 ARG 177 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.80 3hugK1 ARG 177 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 3hugK1 ARG 177 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 3hugK1 ARG 177 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3hugK1 ARG 177 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17