============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 6 1.040 75.467 0.803 -28.302 -99.200 -91.000 TRP6 6 1.020 74.072 2.378 -27.229 -99.200 -91.000 TYR 11 0.840 86.679 2.654 -19.075 -99.200 -91.000 TRP 13 1.040 76.432 4.732 -15.416 -99.200 -91.000 TRP6 13 1.020 76.610 2.557 -14.529 -99.200 -91.000 PHE 24 1.000 78.595 -2.208 -12.677 -99.200 -91.000 TYR 27 0.840 67.689 -8.141 -16.461 -99.200 -91.000 PHE 40 1.000 74.695 2.239 -19.918 -99.200 -91.000 HIS 41 0.900 66.664 0.531 -18.954 -99.200 -91.000 HIS 59 0.900 94.889 -5.552 -21.856 -99.200 -91.000 PHE 74 1.000 82.302 -2.179 -16.905 -99.200 -91.000 PHE 75 1.000 89.686 -4.941 -14.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htuG1 ARG 102 HA -0.11 -0.12 0.22 -0.75 4.34 3.58 3htuG1 ARG 102 HB2 -0.22 0.03 0.03 -0.04 1.90 1.70 3htuG1 ARG 102 HB3 -0.43 -0.00 -0.03 -0.04 1.80 1.29 3htuG1 ARG 102 HG2 -0.41 -0.10 -0.03 -0.04 1.67 1.08 3htuG1 ARG 102 HG3 -0.36 0.02 -0.00 -0.04 1.67 1.29 3htuG1 ARG 102 HD2 -2.33 -0.03 -0.14 -0.04 3.22 0.68 3htuG1 ARG 102 HD3 -0.82 -0.02 -0.19 -0.04 3.22 2.14 3htuG1 ARG 103 H -0.07 0.04 0.08 -0.55 8.46 7.96 3htuG1 ARG 103 HA 0.05 0.17 0.42 -0.75 4.34 4.23 3htuG1 ARG 103 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 3htuG1 ARG 103 HB3 -0.00 0.09 0.12 -0.04 1.80 1.97 3htuG1 ARG 103 HG2 -0.07 -0.05 0.06 -0.04 1.67 1.56 3htuG1 ARG 103 HG3 -0.01 -0.21 -0.08 -0.04 1.67 1.33 3htuG1 ARG 103 HD2 -0.04 0.03 -0.00 -0.04 3.22 3.17 3htuG1 ARG 103 HD3 -0.02 0.04 0.01 -0.04 3.22 3.22 3htuG1 PRO 104 HA 0.22 0.14 0.53 -0.51 4.44 4.81 3htuG1 PRO 104 HB2 0.06 0.10 -0.19 -0.04 2.28 2.21 3htuG1 PRO 104 HB3 0.07 0.02 0.00 -0.04 2.02 2.08 3htuG1 PRO 104 HG2 0.04 -0.03 0.12 -0.04 2.03 2.12 3htuG1 PRO 104 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 3htuG1 PRO 104 HD2 0.05 0.09 0.25 -0.04 3.68 4.02 3htuG1 PRO 104 HD3 0.08 0.19 0.17 -0.04 3.65 4.05 3htuG1 GLU 105 H 0.04 0.17 -0.08 -0.55 8.60 8.18 3htuG1 GLU 105 HA 0.06 0.10 0.31 -0.75 4.29 4.00 3htuG1 GLU 105 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 3htuG1 GLU 105 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 3htuG1 GLU 105 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 3htuG1 GLU 105 HG3 -0.00 0.00 -0.13 -0.04 2.34 2.17 3htuG1 GLU 106 H -0.02 0.12 -0.41 -0.55 8.60 7.74 3htuG1 GLU 106 HA -0.05 0.11 0.59 -0.75 4.29 4.18 3htuG1 GLU 106 HB2 -0.13 -0.08 0.05 -0.04 2.09 1.89 3htuG1 GLU 106 HB3 -0.35 0.09 -0.07 -0.04 1.99 1.62 3htuG1 GLU 106 HG2 -0.08 0.00 0.02 -0.04 2.34 2.23 3htuG1 GLU 106 HG3 -0.14 0.02 0.00 -0.04 2.34 2.18 3htuG1 TRP 107 H -0.01 0.40 -0.11 -0.55 7.97 7.70 3htuG1 TRP 107 HA 0.04 0.05 0.56 -0.75 4.62 4.51 3htuG1 TRP 107 HB2 0.00 0.17 0.14 -0.04 3.23 3.51 3htuG1 TRP 107 HB3 -0.01 -0.06 -0.04 -0.04 3.23 3.08 3htuG1 TRP 107 HD1 0.01 0.06 -0.12 -0.04 7.22 7.13 3htuG1 TRP 107 HE1 0.01 0.10 -0.03 -0.04 10.20 10.24 3htuG1 TRP 107 HE3 0.10 -0.10 0.01 -0.04 7.59 7.56 3htuG1 TRP 107 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.42 3htuG1 TRP 107 HZ3 0.10 -0.08 -0.31 -0.04 7.13 6.80 3htuG1 TRP 107 HH2 0.02 0.14 -0.05 -0.04 7.19 7.26 3htuG1 GLY 108 H 0.18 0.40 -0.22 -0.55 8.43 8.24 3htuG1 GLY 108 HA2 0.12 -0.00 0.28 -0.51 4.01 3.90 3htuG1 GLY 108 HA3 0.10 0.10 0.26 -0.51 4.01 3.95 3htuG1 LYS 109 H 0.07 0.54 -0.10 -0.55 8.42 8.38 3htuG1 LYS 109 HA 0.12 0.03 0.44 -0.75 4.32 4.16 3htuG1 LYS 109 HB2 0.05 -0.00 0.12 -0.04 1.87 1.99 3htuG1 LYS 109 HB3 0.03 0.10 0.19 -0.04 1.79 2.07 3htuG1 LYS 109 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.42 3htuG1 LYS 109 HG3 0.05 0.02 -0.26 -0.04 1.46 1.23 3htuG1 LYS 109 HD2 0.12 -0.07 0.04 -0.04 1.69 1.74 3htuG1 LYS 109 HD3 0.08 0.01 0.01 -0.04 1.68 1.75 3htuG1 LYS 109 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 3htuG1 LYS 109 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3htuG1 LEU 110 H 0.12 0.39 -0.31 -0.55 8.37 8.03 3htuG1 LEU 110 HA 0.15 0.03 0.37 -0.75 4.35 4.14 3htuG1 LEU 110 HB2 0.24 0.09 0.16 -0.04 1.64 2.10 3htuG1 LEU 110 HB3 0.34 -0.07 -0.02 -0.04 1.64 1.85 3htuG1 LEU 110 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 3htuG1 LEU 110 HD13 0.09 -0.01 0.00 -0.04 0.93 0.97 3htuG1 LEU 110 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.83 3htuG1 ILE 111 H 0.12 0.81 -0.02 -0.55 8.25 8.62 3htuG1 ILE 111 HA -0.38 -0.02 0.49 -0.75 4.18 3.51 3htuG1 ILE 111 HB 0.03 0.12 0.11 -0.04 1.89 2.10 3htuG1 ILE 111 HG12 -0.68 -0.06 -0.04 -0.04 1.49 0.68 3htuG1 ILE 111 HG13 -0.12 0.11 0.03 -0.04 1.21 1.19 3htuG1 ILE 111 HG23 -0.22 -0.02 -0.17 -0.04 0.93 0.47 3htuG1 ILE 111 HD13 -0.02 -0.04 -0.23 -0.04 0.88 0.55 3htuG1 TYR 112 H 0.17 0.70 -0.16 -0.55 8.29 8.45 3htuG1 TYR 112 HA -0.18 -0.03 0.27 -0.75 4.56 3.87 3htuG1 TYR 112 HB2 0.06 0.04 0.09 -0.04 3.06 3.21 3htuG1 TYR 112 HB3 0.03 0.09 0.11 -0.04 2.98 3.18 3htuG1 TYR 112 HD2 0.09 0.00 -0.02 -0.04 7.15 7.18 3htuG1 TYR 112 HE2 0.12 -0.01 0.05 -0.04 6.85 6.97 3htuG1 GLN 113 H 0.11 0.53 -0.18 -0.55 8.47 8.38 3htuG1 GLN 113 HA -0.08 0.01 0.46 -0.75 4.36 4.00 3htuG1 GLN 113 HB2 0.09 0.14 0.14 -0.04 2.15 2.48 3htuG1 GLN 113 HB3 0.11 0.04 0.05 -0.04 2.02 2.19 3htuG1 GLN 113 HG2 0.01 -0.03 0.07 -0.04 2.40 2.41 3htuG1 GLN 113 HG3 0.05 -0.01 0.01 -0.04 2.39 2.39 3htuG1 GLN 113 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 3htuG1 GLN 113 HE22 0.01 -0.00 0.00 -0.04 7.69 7.65 3htuG1 TRP 114 H 0.24 0.49 -0.14 -0.55 7.97 8.02 3htuG1 TRP 114 HA -0.01 0.02 0.43 -0.75 4.62 4.30 3htuG1 TRP 114 HB2 0.22 -0.03 0.14 -0.04 3.23 3.53 3htuG1 TRP 114 HB3 0.05 0.15 0.19 -0.04 3.23 3.58 3htuG1 TRP 114 HD1 0.02 -0.00 0.03 -0.04 7.22 7.22 3htuG1 TRP 114 HE1 0.02 0.04 -0.03 -0.04 10.20 10.19 3htuG1 TRP 114 HE3 -0.36 0.08 -0.08 -0.04 7.59 7.18 3htuG1 TRP 114 HZ2 0.10 0.01 -0.13 -0.04 7.44 7.38 3htuG1 TRP 114 HZ3 -0.96 -0.03 -0.10 -0.04 7.13 6.01 3htuG1 TRP 114 HH2 0.24 -0.05 -0.10 -0.04 7.19 7.24 3htuG1 VAL 115 H -0.11 0.48 -0.16 -0.55 8.24 7.90 3htuG1 VAL 115 HA -0.79 0.00 0.34 -0.75 4.13 2.93 3htuG1 VAL 115 HB -0.59 0.14 0.10 -0.04 2.12 1.74 3htuG1 VAL 115 HG13 -0.29 -0.01 -0.27 -0.04 0.97 0.36 3htuG1 VAL 115 HG23 -1.09 0.01 -0.05 -0.04 0.95 -0.22 3htuG1 SER 116 H -0.41 0.58 -0.12 -0.55 8.46 7.96 3htuG1 SER 116 HA -0.26 -0.05 0.29 -0.75 4.49 3.71 3htuG1 SER 116 HB2 -0.28 0.07 0.16 -0.04 3.95 3.86 3htuG1 SER 116 HB3 -0.22 -0.04 0.04 -0.04 3.93 3.67 3htuG1 ARG 117 H -0.22 0.52 -0.17 -0.55 8.46 8.04 3htuG1 ARG 117 HA -0.11 0.04 0.33 -0.75 4.34 3.85 3htuG1 ARG 117 HB2 -0.07 -0.05 0.09 -0.04 1.90 1.83 3htuG1 ARG 117 HB3 -0.07 -0.01 0.11 -0.04 1.80 1.78 3htuG1 ARG 117 HG2 -0.12 0.20 0.20 -0.04 1.67 1.90 3htuG1 ARG 117 HG3 -0.17 0.01 -0.05 -0.04 1.67 1.43 3htuG1 ARG 117 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3htuG1 ARG 117 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3htuG1 SER 118 H -0.36 0.34 -0.31 -0.55 8.46 7.59 3htuG1 SER 118 HA -0.17 0.09 0.46 -0.75 4.49 4.12 3htuG1 SER 118 HB2 -0.61 0.10 0.09 -0.04 3.95 3.49 3htuG1 SER 118 HB3 -0.45 -0.02 -0.04 -0.04 3.93 3.38 3htuG1 GLY 119 H -0.17 0.32 -0.34 -0.55 8.43 7.69 3htuG1 GLY 119 HA2 -0.09 0.01 0.33 -0.51 4.01 3.76 3htuG1 GLY 119 HA3 -0.08 0.10 0.66 -0.51 4.01 4.18 3htuG1 GLN 120 H -0.17 0.41 0.04 -0.55 8.47 8.20 3htuG1 GLN 120 HA -0.04 0.17 0.76 -0.75 4.36 4.50 3htuG1 GLN 120 HB2 -0.23 0.17 0.08 -0.04 2.15 2.13 3htuG1 GLN 120 HB3 0.15 -0.10 0.18 -0.04 2.02 2.21 3htuG1 GLN 120 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 3htuG1 GLN 120 HG3 -0.11 0.13 -0.36 -0.04 2.39 2.00 3htuG1 GLN 120 HE21 0.23 -0.04 -0.05 -0.04 6.97 7.07 3htuG1 GLN 120 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.68 3htuG1 ASN 121 H -0.05 0.16 -0.22 -0.55 8.53 7.88 3htuG1 ASN 121 HA -0.01 0.03 0.05 -0.75 4.76 4.07 3htuG1 ASN 121 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.83 3htuG1 ASN 121 HB3 0.04 0.14 0.04 -0.04 2.79 2.97 3htuG1 ASN 121 HD21 -0.09 0.09 0.11 -0.04 7.03 7.10 3htuG1 ASN 121 HD22 -0.05 -0.03 0.06 -0.04 7.74 7.68 3htuG1 ASN 122 H 0.01 -0.01 -0.55 -0.55 8.53 7.43 3htuG1 ASN 122 HA -0.12 0.54 0.59 -0.75 4.76 5.01 3htuG1 ASN 122 HB2 0.02 -0.08 -0.01 -0.04 2.88 2.77 3htuG1 ASN 122 HB3 0.01 -0.06 0.19 -0.04 2.79 2.90 3htuG1 ASN 122 HD21 0.32 -0.02 0.02 -0.04 7.03 7.31 3htuG1 ASN 122 HD22 0.18 -0.07 0.04 -0.04 7.74 7.86 3htuG1 SER 123 H 0.10 0.60 0.06 -0.55 8.46 8.67 3htuG1 SER 123 HA -0.07 0.08 0.69 -0.75 4.49 4.44 3htuG1 SER 123 HB2 0.26 0.05 0.11 -0.04 3.95 4.34 3htuG1 SER 123 HB3 -0.40 0.01 0.06 -0.04 3.93 3.57 3htuG1 VAL 124 H -0.18 0.13 0.22 -0.55 8.24 7.86 3htuG1 VAL 124 HA 0.02 0.33 1.00 -0.75 4.13 4.72 3htuG1 VAL 124 HB -0.08 -0.04 0.13 -0.04 2.12 2.09 3htuG1 VAL 124 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 3htuG1 VAL 124 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 3htuG1 PHE 125 H 0.23 0.68 0.38 -0.55 8.34 9.08 3htuG1 PHE 125 HA 0.11 0.13 0.89 -0.75 4.62 5.00 3htuG1 PHE 125 HB2 0.23 -0.01 -0.04 -0.04 3.15 3.28 3htuG1 PHE 125 HB3 0.18 0.02 -0.01 -0.04 3.06 3.20 3htuG1 PHE 125 HD2 0.34 0.02 -0.18 -0.04 7.28 7.41 3htuG1 PHE 125 HE2 0.34 0.04 -0.09 -0.04 7.38 7.63 3htuG1 PHE 125 HZ -0.03 0.03 -0.06 -0.04 7.32 7.21 3htuG1 THR 126 H 0.19 0.11 0.17 -0.55 8.28 8.21 3htuG1 THR 126 HA 0.10 0.24 0.98 -0.75 4.39 4.95 3htuG1 THR 126 HB 0.11 0.06 0.22 -0.04 4.32 4.66 3htuG1 THR 126 HG23 0.07 0.04 0.05 -0.04 1.22 1.35 3htuG1 LEU 127 H 0.07 0.57 0.20 -0.55 8.37 8.67 3htuG1 LEU 127 HA 0.04 0.12 0.43 -0.75 4.35 4.18 3htuG1 LEU 127 HB2 0.04 -0.02 0.12 -0.04 1.64 1.74 3htuG1 LEU 127 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 3htuG1 LEU 127 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 3htuG1 LEU 127 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 3htuG1 LEU 127 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 3htuG1 TYR 128 H 0.17 0.14 -0.07 -0.55 8.29 7.98 3htuG1 TYR 128 HA -0.03 0.12 0.39 -0.75 4.56 4.29 3htuG1 TYR 128 HB2 -0.01 0.04 0.10 -0.04 3.06 3.16 3htuG1 TYR 128 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 3htuG1 TYR 128 HD2 -0.00 -0.03 -0.13 -0.04 7.15 6.95 3htuG1 TYR 128 HE2 -0.00 0.03 -0.08 -0.04 6.85 6.76 3htuG1 GLU 129 H 0.19 0.08 -0.22 -0.55 8.60 8.11 3htuG1 GLU 129 HA 0.02 0.04 0.31 -0.75 4.29 3.91 3htuG1 GLU 129 HB2 0.17 -0.03 0.12 -0.04 2.09 2.31 3htuG1 GLU 129 HB3 0.20 -0.02 0.12 -0.04 1.99 2.25 3htuG1 GLU 129 HG2 0.28 0.13 0.11 -0.04 2.34 2.82 3htuG1 GLU 129 HG3 0.35 0.07 -0.29 -0.04 2.34 2.43 3htuG1 LEU 130 H 0.04 0.32 -0.44 -0.55 8.37 7.75 3htuG1 LEU 130 HA -0.08 0.04 0.45 -0.75 4.35 4.01 3htuG1 LEU 130 HB2 -0.08 0.18 0.09 -0.04 1.64 1.80 3htuG1 LEU 130 HB3 -0.24 -0.02 -0.07 -0.04 1.64 1.27 3htuG1 LEU 130 HG 0.10 0.11 -0.04 -0.04 1.64 1.76 3htuG1 LEU 130 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.79 3htuG1 LEU 130 HD23 -0.34 -0.00 -0.07 -0.04 0.89 0.44 3htuG1 THR 131 H -0.16 0.33 -0.15 -0.55 8.28 7.76 3htuG1 THR 131 HA -0.12 0.19 0.60 -0.75 4.39 4.31 3htuG1 THR 131 HB -0.27 -0.03 0.15 -0.04 4.32 4.13 3htuG1 THR 131 HG23 -0.18 0.02 -0.11 -0.04 1.22 0.90 3htuG1 ASN 132 H -0.30 0.06 -0.15 -0.55 8.53 7.60 3htuG1 ASN 132 HA -0.46 0.18 0.81 -0.75 4.76 4.53 3htuG1 ASN 132 HB2 -1.42 0.15 0.00 -0.04 2.88 1.57 3htuG1 ASN 132 HB3 -1.03 -0.06 0.02 -0.04 2.79 1.68 3htuG1 ASN 132 HD21 -0.23 0.03 -0.12 -0.04 7.03 6.66 3htuG1 ASN 132 HD22 -0.42 -0.06 -0.15 -0.04 7.74 7.07 3htuG1 GLY 133 H -0.11 0.21 0.02 -0.55 8.43 8.01 3htuG1 GLY 133 HA2 0.05 0.08 0.47 -0.51 4.01 4.10 3htuG1 GLY 133 HA3 0.05 0.05 0.44 -0.51 4.01 4.05 3htuG1 GLU 134 H 0.07 0.14 0.18 -0.55 8.60 8.45 3htuG1 GLU 134 HA 0.01 0.21 0.50 -0.75 4.29 4.25 3htuG1 GLU 134 HB2 0.03 0.05 0.17 -0.04 2.09 2.29 3htuG1 GLU 134 HB3 0.04 0.05 0.10 -0.04 1.99 2.14 3htuG1 GLU 134 HG2 0.07 -0.09 0.12 -0.04 2.34 2.40 3htuG1 GLU 134 HG3 0.06 0.04 -0.06 -0.04 2.34 2.34 3htuG1 ASP 135 H 0.09 0.03 -0.26 -0.55 8.40 7.70 3htuG1 ASP 135 HA 0.10 0.22 0.78 -0.75 4.63 4.96 3htuG1 ASP 135 HB2 0.18 -0.06 0.04 -0.04 2.71 2.83 3htuG1 ASP 135 HB3 0.30 0.04 -0.06 -0.04 2.70 2.94 3htuG1 THR 136 H -0.01 0.16 -0.21 -0.55 8.28 7.68 3htuG1 THR 136 HA -0.27 0.19 0.71 -0.75 4.39 4.28 3htuG1 THR 136 HB -0.46 -0.05 0.14 -0.04 4.32 3.91 3htuG1 THR 136 HG23 -0.59 -0.02 -0.06 -0.04 1.22 0.50 3htuG1 GLU 137 H -0.11 0.11 -0.40 -0.55 8.60 7.65 3htuG1 GLU 137 HA -0.78 0.10 0.27 -0.75 4.29 3.12 3htuG1 GLU 137 HB2 -0.15 -0.00 -0.02 -0.04 2.09 1.88 3htuG1 GLU 137 HB3 -0.27 0.02 -0.06 -0.04 1.99 1.64 3htuG1 GLU 137 HG2 -0.17 0.09 -0.05 -0.04 2.34 2.16 3htuG1 GLU 137 HG3 -0.07 -0.09 0.04 -0.04 2.34 2.17 3htuG1 ASP 138 H -0.17 0.09 -0.29 -0.55 8.40 7.49 3htuG1 ASP 138 HA -0.17 0.22 0.77 -0.75 4.63 4.70 3htuG1 ASP 138 HB2 -0.08 -0.00 0.00 -0.04 2.71 2.59 3htuG1 ASP 138 HB3 -0.08 0.00 0.14 -0.04 2.70 2.73 3htuG1 GLU 139 H -0.32 0.47 -0.44 -0.55 8.60 7.76 3htuG1 GLU 139 HA -0.33 0.10 0.72 -0.75 4.29 4.03 3htuG1 GLU 139 HB2 -0.76 0.45 0.21 -0.04 2.09 1.95 3htuG1 GLU 139 HB3 -1.70 -0.25 0.07 -0.04 1.99 0.07 3htuG1 GLU 139 HG2 -1.13 0.00 0.05 -0.04 2.34 1.23 3htuG1 GLU 139 HG3 -1.05 -0.04 0.07 -0.04 2.34 1.28 3htuG1 GLU 140 H -0.36 0.10 0.15 -0.55 8.60 7.94 3htuG1 GLU 140 HA -0.04 0.21 0.47 -0.75 4.29 4.17 3htuG1 GLU 140 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 3htuG1 GLU 140 HB3 0.19 -0.03 0.02 -0.04 1.99 2.13 3htuG1 GLU 140 HG2 0.22 0.02 0.04 -0.04 2.34 2.59 3htuG1 GLU 140 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 3htuG1 PHE 141 H -0.83 0.01 -0.10 -0.55 8.34 6.87 3htuG1 PHE 141 HA -0.38 0.18 0.58 -0.75 4.62 4.24 3htuG1 PHE 141 HB2 -0.37 -0.04 0.04 -0.04 3.15 2.74 3htuG1 PHE 141 HB3 0.02 -0.02 -0.00 -0.04 3.06 3.02 3htuG1 PHE 141 HD2 -0.11 0.03 -0.22 -0.04 7.28 6.93 3htuG1 PHE 141 HE2 -0.40 0.11 0.03 -0.04 7.38 7.07 3htuG1 PHE 141 HZ -1.71 0.01 0.00 -0.04 7.32 5.58 3htuG1 HIS 142 H -0.32 0.10 -0.51 -0.55 8.41 7.15 3htuG1 HIS 142 HA -0.17 -0.02 0.48 -0.75 4.63 4.17 3htuG1 HIS 142 HB2 -0.31 0.16 0.04 -0.04 3.26 3.11 3htuG1 HIS 142 HB3 -0.20 0.11 0.04 -0.04 3.20 3.11 3htuG1 HIS 142 HD2 -0.11 -0.04 -0.20 -0.04 6.97 6.58 3htuG1 HIS 142 HE1 -0.11 -0.00 -0.13 -0.04 7.75 7.47 3htuG1 GLY 143 H -0.53 0.66 0.42 -0.55 8.43 8.43 3htuG1 GLY 143 HA2 -0.31 -0.04 0.36 -0.51 4.01 3.51 3htuG1 GLY 143 HA3 -0.17 0.13 0.69 -0.51 4.01 4.14 3htuG1 LEU 144 H -0.29 0.49 -0.11 -0.55 8.37 7.92 3htuG1 LEU 144 HA -0.30 0.01 0.46 -0.75 4.35 3.75 3htuG1 LEU 144 HB2 -0.54 0.35 0.16 -0.04 1.64 1.57 3htuG1 LEU 144 HB3 -0.37 -0.11 -0.02 -0.04 1.64 1.10 3htuG1 LEU 144 HG -1.37 -0.01 -0.02 -0.04 1.64 0.21 3htuG1 LEU 144 HD13 -0.39 -0.01 -0.12 -0.04 0.93 0.37 3htuG1 LEU 144 HD23 -0.76 -0.00 0.03 -0.04 0.89 0.12 3htuG1 ASP 145 H -0.17 0.09 0.20 -0.55 8.40 7.98 3htuG1 ASP 145 HA -0.10 0.19 0.52 -0.75 4.63 4.49 3htuG1 ASP 145 HB2 -0.05 -0.04 0.14 -0.04 2.71 2.73 3htuG1 ASP 145 HB3 -0.06 0.17 0.16 -0.04 2.70 2.92 3htuG1 GLU 146 H -0.05 0.21 0.16 -0.55 8.60 8.38 3htuG1 GLU 146 HA -0.06 0.11 0.26 -0.75 4.29 3.84 3htuG1 GLU 146 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 3htuG1 GLU 146 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 3htuG1 GLU 146 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3htuG1 GLU 146 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3htuG1 ALA 147 H -0.04 0.09 -0.28 -0.55 8.40 7.63 3htuG1 ALA 147 HA -0.01 0.12 0.44 -0.75 4.34 4.13 3htuG1 ALA 147 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 3htuG1 THR 148 H -0.04 0.12 -0.08 -0.55 8.28 7.73 3htuG1 THR 148 HA 0.01 0.06 0.39 -0.75 4.39 4.10 3htuG1 THR 148 HB -0.13 0.08 0.06 -0.04 4.32 4.28 3htuG1 THR 148 HG23 0.12 0.02 -0.01 -0.04 1.22 1.31 3htuG1 LEU 149 H -0.11 0.47 -0.25 -0.55 8.37 7.94 3htuG1 LEU 149 HA -0.11 0.04 0.33 -0.75 4.35 3.85 3htuG1 LEU 149 HB2 -0.18 0.07 -0.09 -0.04 1.64 1.40 3htuG1 LEU 149 HB3 -0.09 0.00 -0.00 -0.04 1.64 1.51 3htuG1 LEU 149 HG -0.06 -0.03 -0.33 -0.04 1.64 1.18 3htuG1 LEU 149 HD13 -0.15 -0.00 -0.08 -0.04 0.93 0.65 3htuG1 LEU 149 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 3htuG1 LEU 150 H -0.03 0.59 -0.22 -0.55 8.37 8.16 3htuG1 LEU 150 HA -0.01 -0.02 0.36 -0.75 4.35 3.92 3htuG1 LEU 150 HB2 -0.01 0.26 0.24 -0.04 1.64 2.09 3htuG1 LEU 150 HB3 -0.01 0.04 0.05 -0.04 1.64 1.69 3htuG1 LEU 150 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 3htuG1 LEU 150 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 3htuG1 LEU 150 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3htuG1 ARG 151 H 0.00 0.46 -0.17 -0.55 8.46 8.20 3htuG1 ARG 151 HA 0.01 0.04 0.50 -0.75 4.34 4.13 3htuG1 ARG 151 HB2 0.03 0.09 0.18 -0.04 1.90 2.17 3htuG1 ARG 151 HB3 0.03 -0.08 -0.01 -0.04 1.80 1.71 3htuG1 ARG 151 HG2 0.01 0.07 0.03 -0.04 1.67 1.74 3htuG1 ARG 151 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 3htuG1 ARG 151 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 3htuG1 ARG 151 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 3htuG1 ALA 152 H 0.04 0.65 -0.02 -0.55 8.40 8.53 3htuG1 ALA 152 HA 0.08 -0.07 0.29 -0.75 4.34 3.89 3htuG1 ALA 152 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 3htuG1 LEU 153 H 0.02 0.63 -0.22 -0.55 8.37 8.25 3htuG1 LEU 153 HA 0.05 0.01 0.37 -0.75 4.35 4.03 3htuG1 LEU 153 HB2 -0.01 0.14 0.11 -0.04 1.64 1.84 3htuG1 LEU 153 HB3 -0.02 -0.04 -0.08 -0.04 1.64 1.45 3htuG1 LEU 153 HG -0.07 -0.04 -0.11 -0.04 1.64 1.39 3htuG1 LEU 153 HD13 0.12 0.00 -0.13 -0.04 0.93 0.88 3htuG1 LEU 153 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.65 3htuG1 GLN 154 H 0.00 0.52 -0.13 -0.55 8.47 8.33 3htuG1 GLN 154 HA -0.01 -0.01 0.42 -0.75 4.36 4.00 3htuG1 GLN 154 HB2 0.00 0.12 0.20 -0.04 2.15 2.43 3htuG1 GLN 154 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.97 3htuG1 GLN 154 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 3htuG1 GLN 154 HG3 -0.00 0.27 0.08 -0.04 2.39 2.70 3htuG1 GLN 154 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3htuG1 GLN 154 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 3htuG1 ALA 155 H 0.01 0.50 -0.24 -0.55 8.40 8.13 3htuG1 ALA 155 HA -0.01 0.03 0.51 -0.75 4.34 4.11 3htuG1 ALA 155 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3htuG1 LEU 156 H 0.02 0.44 -0.17 -0.55 8.37 8.11 3htuG1 LEU 156 HA -0.05 0.05 0.50 -0.75 4.35 4.10 3htuG1 LEU 156 HB2 0.06 0.12 0.15 -0.04 1.64 1.93 3htuG1 LEU 156 HB3 0.06 -0.05 -0.18 -0.04 1.64 1.42 3htuG1 LEU 156 HG 0.01 -0.00 -0.09 -0.04 1.64 1.52 3htuG1 LEU 156 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 3htuG1 LEU 156 HD23 0.25 0.03 -0.06 -0.04 0.89 1.07 3htuG1 GLN 157 H -0.02 0.61 -0.08 -0.55 8.47 8.44 3htuG1 GLN 157 HA -0.02 0.11 0.55 -0.75 4.36 4.25 3htuG1 GLN 157 HB2 -0.02 -0.08 0.02 -0.04 2.15 2.03 3htuG1 GLN 157 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 3htuG1 GLN 157 HG2 -0.06 0.01 -0.14 -0.04 2.40 2.17 3htuG1 GLN 157 HG3 -0.01 0.14 0.19 -0.04 2.39 2.67 3htuG1 GLN 157 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 3htuG1 GLN 157 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 3htuG1 GLN 158 H -0.07 0.48 -0.16 -0.55 8.47 8.17 3htuG1 GLN 158 HA -0.20 0.05 0.66 -0.75 4.36 4.11 3htuG1 GLN 158 HB2 -0.06 0.14 0.15 -0.04 2.15 2.34 3htuG1 GLN 158 HB3 -0.08 -0.05 0.06 -0.04 2.02 1.92 3htuG1 GLN 158 HG2 -0.05 0.21 0.10 -0.04 2.40 2.62 3htuG1 GLN 158 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.28 3htuG1 GLN 158 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.85 3htuG1 GLN 158 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 3htuG1 GLU 159 H -0.10 0.32 -0.28 -0.55 8.60 8.00 3htuG1 GLU 159 HA -0.06 0.12 0.73 -0.75 4.29 4.33 3htuG1 GLU 159 HB2 -0.09 0.01 0.14 -0.04 2.09 2.11 3htuG1 GLU 159 HB3 -0.05 -0.04 0.19 -0.04 1.99 2.05 3htuG1 GLU 159 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 3htuG1 GLU 159 HG3 -0.05 0.20 0.06 -0.04 2.34 2.52 3htuG1 HIS 160 H -0.30 0.31 -0.68 -0.55 8.41 7.19 3htuG1 HIS 160 HA -0.01 0.10 0.33 -0.75 4.63 4.30 3htuG1 HIS 160 HB2 -0.02 0.11 -0.06 -0.04 3.26 3.26 3htuG1 HIS 160 HB3 -0.05 -0.06 0.19 -0.04 3.20 3.24 3htuG1 HIS 160 HD2 -0.02 -0.01 -0.12 -0.04 6.97 6.78 3htuG1 HIS 160 HE1 -0.03 -0.06 0.04 -0.04 7.75 7.65 3htuG1 LYS 161 H 0.00 0.56 -0.17 -0.55 8.42 8.27 3htuG1 LYS 161 HA 0.17 0.13 0.73 -0.75 4.32 4.60 3htuG1 LYS 161 HB2 -0.20 0.02 0.02 -0.04 1.87 1.67 3htuG1 LYS 161 HB3 -0.62 -0.10 0.08 -0.04 1.79 1.12 3htuG1 LYS 161 HG2 -0.28 -0.02 -0.02 -0.04 1.46 1.10 3htuG1 LYS 161 HG3 -0.13 0.31 -0.18 -0.04 1.46 1.42 3htuG1 LYS 161 HD2 -0.37 -0.04 0.00 -0.04 1.69 1.24 3htuG1 LYS 161 HD3 -1.17 -0.06 -0.00 -0.04 1.68 0.41 3htuG1 LYS 161 HE2 -0.11 0.00 0.01 -0.04 2.99 2.85 3htuG1 LYS 161 HE3 -0.10 0.09 0.04 -0.04 2.99 2.97 3htuG1 ALA 162 H 0.13 0.25 -0.16 -0.55 8.40 8.07 3htuG1 ALA 162 HA 0.10 0.31 0.68 -0.75 4.34 4.68 3htuG1 ALA 162 HB3 -0.08 -0.02 -0.16 -0.04 1.41 1.11 3htuG1 GLU 163 H -0.00 0.67 0.25 -0.55 8.60 8.97 3htuG1 GLU 163 HA 0.07 0.12 0.75 -0.75 4.29 4.48 3htuG1 GLU 163 HB2 0.33 0.07 -0.11 -0.04 2.09 2.33 3htuG1 GLU 163 HB3 0.25 -0.05 0.07 -0.04 1.99 2.22 3htuG1 GLU 163 HG2 0.07 0.06 -0.23 -0.04 2.34 2.20 3htuG1 GLU 163 HG3 0.06 0.01 0.06 -0.04 2.34 2.43 3htuG1 ILE 164 H 0.00 0.17 0.08 -0.55 8.25 7.95 3htuG1 ILE 164 HA -0.04 0.14 0.77 -0.75 4.18 4.29 3htuG1 ILE 164 HB -0.01 -0.00 0.10 -0.04 1.89 1.93 3htuG1 ILE 164 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.38 3htuG1 ILE 164 HG13 -0.04 -0.06 -0.13 -0.04 1.21 0.93 3htuG1 ILE 164 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.81 3htuG1 ILE 164 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.66 3htuG1 ILE 165 H -0.01 0.63 0.24 -0.55 8.25 8.55 3htuG1 ILE 165 HA 0.01 0.16 0.73 -0.75 4.18 4.33 3htuG1 ILE 165 HB 0.01 -0.15 -0.09 -0.04 1.89 1.62 3htuG1 ILE 165 HG12 0.02 0.07 -0.24 -0.04 1.49 1.31 3htuG1 ILE 165 HG13 -0.00 0.04 -0.23 -0.04 1.21 0.98 3htuG1 ILE 165 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 3htuG1 ILE 165 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.65 3htuG1 THR 166 H 0.01 0.22 0.11 -0.55 8.28 8.07 3htuG1 THR 166 HA 0.00 0.20 1.02 -0.75 4.39 4.86 3htuG1 THR 166 HB 0.00 0.06 0.07 -0.04 4.32 4.41 3htuG1 THR 166 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 3htuG1 VAL 167 H 0.01 0.38 -0.01 -0.55 8.24 8.06 3htuG1 VAL 167 HA 0.00 0.17 0.95 -0.75 4.13 4.50 3htuG1 VAL 167 HB 0.00 -0.01 -0.11 -0.04 2.12 1.96 3htuG1 VAL 167 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 3htuG1 VAL 167 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3htuG1 SER 168 H 0.00 0.17 -0.01 -0.55 8.46 8.08 3htuG1 SER 168 HA -0.00 0.05 0.31 -0.75 4.49 4.09 3htuG1 SER 168 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 3htuG1 SER 168 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 3htuG1 ASP 169 H -0.01 0.08 0.16 -0.55 8.40 8.09 3htuG1 ASP 169 HA -0.01 0.07 0.44 -0.75 4.63 4.38 3htuG1 ASP 169 HB2 -0.01 -0.00 0.21 -0.04 2.71 2.86 3htuG1 ASP 169 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.76 3htuG1 GLY 170 H -0.00 0.61 -0.00 -0.55 8.43 8.49 3htuG1 GLY 170 HA2 0.00 -0.04 0.28 -0.51 4.01 3.74 3htuG1 GLY 170 HA3 0.00 0.09 0.80 -0.51 4.01 4.40 3htuG1 ARG 171 H 0.02 0.13 0.27 -0.55 8.46 8.32 3htuG1 ARG 171 HA 0.01 0.28 1.10 -0.75 4.34 4.98 3htuG1 ARG 171 HB2 0.01 -0.11 0.10 -0.04 1.90 1.86 3htuG1 ARG 171 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 3htuG1 ARG 171 HG2 0.00 0.08 0.04 -0.04 1.67 1.74 3htuG1 ARG 171 HG3 0.00 0.09 -0.20 -0.04 1.67 1.52 3htuG1 ARG 171 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3htuG1 ARG 171 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 3htuG1 GLY 172 H 0.01 0.69 0.42 -0.55 8.43 9.00 3htuG1 GLY 172 HA2 0.05 0.01 0.94 -0.51 4.01 4.50 3htuG1 GLY 172 HA3 0.03 0.04 0.39 -0.51 4.01 3.96 3htuG1 VAL 173 H 0.04 0.64 0.38 -0.55 8.24 8.75 3htuG1 VAL 173 HA -0.09 0.19 0.82 -0.75 4.13 4.29 3htuG1 VAL 173 HB -0.12 0.00 -0.23 -0.04 2.12 1.73 3htuG1 VAL 173 HG13 -0.11 -0.00 -0.19 -0.04 0.97 0.62 3htuG1 VAL 173 HG23 -0.47 0.01 -0.24 -0.04 0.95 0.20 3htuG1 LYS 174 H -0.15 0.67 0.31 -0.55 8.42 8.70 3htuG1 LYS 174 HA -0.12 0.33 0.89 -0.75 4.32 4.67 3htuG1 LYS 174 HB2 -0.06 -0.09 -0.03 -0.04 1.87 1.65 3htuG1 LYS 174 HB3 -0.09 -0.04 0.05 -0.04 1.79 1.67 3htuG1 LYS 174 HG2 -0.62 0.21 -0.23 -0.04 1.46 0.78 3htuG1 LYS 174 HG3 -0.14 0.03 -0.33 -0.04 1.46 0.99 3htuG1 LYS 174 HD2 0.02 -0.09 -0.08 -0.04 1.69 1.50 3htuG1 LYS 174 HD3 0.17 -0.05 -0.10 -0.04 1.68 1.66 3htuG1 LYS 174 HE2 0.00 0.05 -0.02 -0.04 2.99 2.97 3htuG1 LYS 174 HE3 -0.02 0.22 -0.01 -0.04 2.99 3.13 3htuG1 PHE 175 H -0.00 0.43 0.08 -0.55 8.34 8.29 3htuG1 PHE 175 HA -0.05 0.17 0.89 -0.75 4.62 4.87 3htuG1 PHE 175 HB2 0.02 0.05 0.02 -0.04 3.15 3.21 3htuG1 PHE 175 HB3 0.09 0.01 0.04 -0.04 3.06 3.16 3htuG1 PHE 175 HD2 0.25 0.15 -0.05 -0.04 7.28 7.59 3htuG1 PHE 175 HE2 -0.09 -0.04 -0.16 -0.04 7.38 7.05 3htuG1 PHE 175 HZ -0.11 -0.05 -0.16 -0.04 7.32 6.96 3htuG1 PHE 176 H 0.40 0.50 0.11 -0.55 8.34 8.80 3htuG1 PHE 176 HA 0.16 0.42 0.69 -0.75 4.62 5.14 3htuG1 PHE 176 HB2 0.13 0.12 0.01 -0.04 3.15 3.37 3htuG1 PHE 176 HB3 0.11 -0.03 0.06 -0.04 3.06 3.15 3htuG1 PHE 176 HD2 0.08 -0.02 -0.31 -0.04 7.28 6.99 3htuG1 PHE 176 HE2 0.03 -0.07 -0.21 -0.04 7.38 7.09 3htuG1 PHE 176 HZ 0.03 -0.07 -0.15 -0.04 7.32 7.09