============================================================================= 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 54.547 13.794 55.777 -99.200 -91.000 TRP6 6 1.020 52.899 12.116 56.004 -99.200 -91.000 TYR 11 0.840 64.088 4.780 48.598 -99.200 -91.000 TRP 13 1.040 53.791 1.781 48.653 -99.200 -91.000 TRP6 13 1.020 53.816 2.628 46.446 -99.200 -91.000 PHE 24 1.000 55.967 5.543 41.491 -99.200 -91.000 TYR 27 0.840 45.470 12.545 40.870 -99.200 -91.000 PHE 40 1.000 53.234 7.190 50.721 -99.200 -91.000 HIS 41 0.900 44.982 7.825 49.378 -99.200 -91.000 HIS 59 0.900 73.067 12.228 45.984 -99.200 -91.000 PHE 74 1.000 60.005 7.694 44.488 -99.200 -91.000 PHE 75 1.000 67.217 8.015 40.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htuC1 ARG 102 HA -0.14 -0.04 0.15 -0.75 4.34 3.55 3htuC1 ARG 102 HB2 -0.35 -0.16 0.09 -0.04 1.90 1.44 3htuC1 ARG 102 HB3 -0.37 0.04 0.04 -0.04 1.80 1.47 3htuC1 ARG 102 HG2 -1.63 0.02 -0.05 -0.04 1.67 -0.03 3htuC1 ARG 102 HG3 -1.37 -0.07 -0.16 -0.04 1.67 0.03 3htuC1 ARG 102 HD2 -1.22 -0.01 -0.16 -0.04 3.22 1.80 3htuC1 ARG 102 HD3 -0.55 -0.01 -0.07 -0.04 3.22 2.55 3htuC1 ARG 103 H -0.11 0.04 0.10 -0.55 8.46 7.93 3htuC1 ARG 103 HA 0.05 0.22 0.58 -0.75 4.34 4.44 3htuC1 ARG 103 HB2 -0.01 -0.18 0.06 -0.04 1.90 1.73 3htuC1 ARG 103 HB3 0.02 0.06 0.15 -0.04 1.80 2.00 3htuC1 ARG 103 HG2 -0.00 0.06 0.04 -0.04 1.67 1.73 3htuC1 ARG 103 HG3 -0.02 0.05 0.02 -0.04 1.67 1.68 3htuC1 ARG 103 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 3htuC1 ARG 103 HD3 -0.03 0.07 0.03 -0.04 3.22 3.25 3htuC1 PRO 104 HA 0.33 0.11 0.37 -0.51 4.44 4.74 3htuC1 PRO 104 HB2 0.07 0.07 -0.09 -0.04 2.28 2.29 3htuC1 PRO 104 HB3 0.10 -0.02 -0.25 -0.04 2.02 1.81 3htuC1 PRO 104 HG2 0.06 0.09 0.05 -0.04 2.03 2.19 3htuC1 PRO 104 HG3 0.11 0.07 0.08 -0.04 2.03 2.25 3htuC1 PRO 104 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 3htuC1 PRO 104 HD3 0.09 0.21 0.24 -0.04 3.65 4.15 3htuC1 GLU 105 H 0.05 0.14 -0.26 -0.55 8.60 7.98 3htuC1 GLU 105 HA 0.05 0.10 0.30 -0.75 4.29 3.97 3htuC1 GLU 105 HB2 0.00 0.05 -0.09 -0.04 2.09 2.01 3htuC1 GLU 105 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 3htuC1 GLU 105 HG2 0.02 -0.15 0.01 -0.04 2.34 2.18 3htuC1 GLU 105 HG3 0.00 0.07 0.01 -0.04 2.34 2.39 3htuC1 GLU 106 H -0.02 0.21 -0.28 -0.55 8.60 7.96 3htuC1 GLU 106 HA -0.01 0.10 0.51 -0.75 4.29 4.14 3htuC1 GLU 106 HB2 -0.14 -0.06 0.10 -0.04 2.09 1.94 3htuC1 GLU 106 HB3 -0.25 0.08 -0.08 -0.04 1.99 1.70 3htuC1 GLU 106 HG2 -0.05 -0.02 -0.02 -0.04 2.34 2.21 3htuC1 GLU 106 HG3 -0.10 0.03 0.01 -0.04 2.34 2.24 3htuC1 TRP 107 H 0.05 0.42 -0.13 -0.55 7.97 7.76 3htuC1 TRP 107 HA 0.06 0.05 0.48 -0.75 4.62 4.46 3htuC1 TRP 107 HB2 0.01 0.09 0.14 -0.04 3.23 3.43 3htuC1 TRP 107 HB3 -0.00 -0.04 -0.05 -0.04 3.23 3.09 3htuC1 TRP 107 HD1 0.01 -0.07 -0.31 -0.04 7.22 6.82 3htuC1 TRP 107 HE1 0.01 0.09 -0.05 -0.04 10.20 10.22 3htuC1 TRP 107 HE3 0.15 -0.11 0.01 -0.04 7.59 7.60 3htuC1 TRP 107 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 3htuC1 TRP 107 HZ3 0.11 -0.12 -0.46 -0.04 7.13 6.62 3htuC1 TRP 107 HH2 0.03 0.15 -0.07 -0.04 7.19 7.25 3htuC1 GLY 108 H 0.20 0.69 -0.13 -0.55 8.43 8.65 3htuC1 GLY 108 HA2 0.10 -0.04 0.32 -0.51 4.01 3.87 3htuC1 GLY 108 HA3 0.10 0.17 0.29 -0.51 4.01 4.06 3htuC1 LYS 109 H 0.09 0.43 -0.17 -0.55 8.42 8.21 3htuC1 LYS 109 HA 0.11 0.01 0.44 -0.75 4.32 4.12 3htuC1 LYS 109 HB2 0.04 0.11 0.18 -0.04 1.87 2.17 3htuC1 LYS 109 HB3 0.05 0.11 0.15 -0.04 1.79 2.06 3htuC1 LYS 109 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 3htuC1 LYS 109 HG3 0.07 -0.01 -0.03 -0.04 1.46 1.44 3htuC1 LYS 109 HD2 0.07 -0.03 0.09 -0.04 1.69 1.78 3htuC1 LYS 109 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 3htuC1 LYS 109 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 3htuC1 LYS 109 HE3 0.06 -0.00 0.02 -0.04 2.99 3.03 3htuC1 LEU 110 H 0.16 0.45 -0.35 -0.55 8.37 8.08 3htuC1 LEU 110 HA 0.19 0.03 0.50 -0.75 4.35 4.32 3htuC1 LEU 110 HB2 0.33 0.20 0.25 -0.04 1.64 2.38 3htuC1 LEU 110 HB3 0.55 -0.09 -0.01 -0.04 1.64 2.04 3htuC1 LEU 110 HG 0.06 0.02 -0.01 -0.04 1.64 1.67 3htuC1 LEU 110 HD13 0.18 -0.03 0.02 -0.04 0.93 1.06 3htuC1 LEU 110 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 3htuC1 ILE 111 H 0.06 0.62 0.05 -0.55 8.25 8.43 3htuC1 ILE 111 HA -0.48 0.02 0.43 -0.75 4.18 3.40 3htuC1 ILE 111 HB -0.12 0.06 0.09 -0.04 1.89 1.88 3htuC1 ILE 111 HG12 -1.65 -0.00 -0.03 -0.04 1.49 -0.23 3htuC1 ILE 111 HG13 -0.59 0.08 0.05 -0.04 1.21 0.72 3htuC1 ILE 111 HG23 -0.38 -0.01 -0.17 -0.04 0.93 0.33 3htuC1 ILE 111 HD13 -0.19 -0.03 -0.17 -0.04 0.88 0.45 3htuC1 TYR 112 H 0.15 0.67 -0.15 -0.55 8.29 8.41 3htuC1 TYR 112 HA -0.24 -0.01 0.44 -0.75 4.56 4.00 3htuC1 TYR 112 HB2 0.04 0.04 0.10 -0.04 3.06 3.21 3htuC1 TYR 112 HB3 0.03 0.09 0.11 -0.04 2.98 3.16 3htuC1 TYR 112 HD2 0.07 0.02 -0.04 -0.04 7.15 7.16 3htuC1 TYR 112 HE2 0.12 -0.00 0.04 -0.04 6.85 6.97 3htuC1 GLN 113 H 0.17 0.53 -0.14 -0.55 8.47 8.48 3htuC1 GLN 113 HA 0.01 -0.03 0.40 -0.75 4.36 3.99 3htuC1 GLN 113 HB2 0.16 0.14 0.28 -0.04 2.15 2.69 3htuC1 GLN 113 HB3 0.11 -0.04 0.00 -0.04 2.02 2.06 3htuC1 GLN 113 HG2 0.07 -0.06 0.07 -0.04 2.40 2.44 3htuC1 GLN 113 HG3 0.11 0.00 0.12 -0.04 2.39 2.58 3htuC1 GLN 113 HE21 0.05 -0.04 -0.03 -0.04 6.97 6.90 3htuC1 GLN 113 HE22 0.07 -0.02 0.01 -0.04 7.69 7.70 3htuC1 TRP 114 H 0.30 0.47 -0.31 -0.55 7.97 7.89 3htuC1 TRP 114 HA -0.01 0.03 0.47 -0.75 4.62 4.35 3htuC1 TRP 114 HB2 0.22 -0.04 0.08 -0.04 3.23 3.45 3htuC1 TRP 114 HB3 0.18 0.12 0.13 -0.04 3.23 3.62 3htuC1 TRP 114 HD1 -0.00 -0.02 -0.00 -0.04 7.22 7.15 3htuC1 TRP 114 HE1 -0.00 0.05 0.00 -0.04 10.20 10.21 3htuC1 TRP 114 HE3 -0.21 0.06 -0.15 -0.04 7.59 7.26 3htuC1 TRP 114 HZ2 0.06 0.04 -0.12 -0.04 7.44 7.38 3htuC1 TRP 114 HZ3 -0.39 -0.04 -0.11 -0.04 7.13 6.55 3htuC1 TRP 114 HH2 0.21 -0.06 -0.12 -0.04 7.19 7.18 3htuC1 VAL 115 H -0.06 0.67 0.02 -0.55 8.24 8.33 3htuC1 VAL 115 HA -0.66 0.02 0.37 -0.75 4.13 3.10 3htuC1 VAL 115 HB -0.73 0.02 0.19 -0.04 2.12 1.56 3htuC1 VAL 115 HG13 -0.43 -0.02 -0.27 -0.04 0.97 0.21 3htuC1 VAL 115 HG23 -1.11 0.06 -0.04 -0.04 0.95 -0.18 3htuC1 SER 116 H -0.61 0.79 0.05 -0.55 8.46 8.14 3htuC1 SER 116 HA -0.34 -0.07 0.38 -0.75 4.49 3.71 3htuC1 SER 116 HB2 -0.31 0.08 0.14 -0.04 3.95 3.83 3htuC1 SER 116 HB3 -0.20 -0.01 -0.01 -0.04 3.93 3.67 3htuC1 ARG 117 H -0.20 0.63 0.04 -0.55 8.46 8.38 3htuC1 ARG 117 HA -0.13 -0.01 0.43 -0.75 4.34 3.88 3htuC1 ARG 117 HB2 -0.07 -0.09 0.13 -0.04 1.90 1.83 3htuC1 ARG 117 HB3 -0.09 0.35 0.24 -0.04 1.80 2.27 3htuC1 ARG 117 HG2 -0.16 0.07 -0.17 -0.04 1.67 1.37 3htuC1 ARG 117 HG3 -0.09 -0.05 -0.11 -0.04 1.67 1.38 3htuC1 ARG 117 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 3htuC1 ARG 117 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 3htuC1 SER 118 H -0.50 0.54 -0.39 -0.55 8.46 7.56 3htuC1 SER 118 HA -0.31 0.03 0.67 -0.75 4.49 4.13 3htuC1 SER 118 HB2 -0.65 -0.12 0.11 -0.04 3.95 3.25 3htuC1 SER 118 HB3 -1.31 0.03 0.12 -0.04 3.93 2.73 3htuC1 GLY 119 H -0.27 0.51 -0.31 -0.55 8.43 7.82 3htuC1 GLY 119 HA2 -0.14 -0.01 0.38 -0.51 4.01 3.73 3htuC1 GLY 119 HA3 -0.12 -0.01 0.43 -0.51 4.01 3.80 3htuC1 GLN 120 H -0.22 0.35 0.01 -0.55 8.47 8.06 3htuC1 GLN 120 HA -0.03 0.25 0.90 -0.75 4.36 4.73 3htuC1 GLN 120 HB2 -0.19 0.01 -0.02 -0.04 2.15 1.91 3htuC1 GLN 120 HB3 0.30 -0.11 0.10 -0.04 2.02 2.27 3htuC1 GLN 120 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.25 3htuC1 GLN 120 HG3 -0.17 0.24 -0.56 -0.04 2.39 1.87 3htuC1 GLN 120 HE21 0.56 -0.07 -0.07 -0.04 6.97 7.35 3htuC1 GLN 120 HE22 0.53 -0.04 -0.05 -0.04 7.69 8.09 3htuC1 ASN 121 H -0.07 0.06 -0.09 -0.55 8.53 7.89 3htuC1 ASN 121 HA 0.13 -0.01 0.47 -0.75 4.76 4.61 3htuC1 ASN 121 HB2 0.07 0.11 -0.08 -0.04 2.88 2.94 3htuC1 ASN 121 HB3 0.10 -0.10 -0.09 -0.04 2.79 2.65 3htuC1 ASN 121 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 3htuC1 ASN 121 HD22 0.02 0.03 -0.10 -0.04 7.74 7.65 3htuC1 ASN 122 H -0.00 0.69 0.21 -0.55 8.53 8.88 3htuC1 ASN 122 HA -0.03 0.00 0.38 -0.75 4.76 4.36 3htuC1 ASN 122 HB2 0.01 0.35 0.30 -0.04 2.88 3.50 3htuC1 ASN 122 HB3 0.01 -0.09 0.10 -0.04 2.79 2.77 3htuC1 ASN 122 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.95 3htuC1 ASN 122 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.68 3htuC1 SER 123 H 0.09 0.24 -0.79 -0.55 8.46 7.45 3htuC1 SER 123 HA -0.07 0.03 0.48 -0.75 4.49 4.18 3htuC1 SER 123 HB2 0.01 0.20 0.01 -0.04 3.95 4.12 3htuC1 SER 123 HB3 -0.11 -0.04 -0.02 -0.04 3.93 3.71 3htuC1 VAL 124 H -0.14 0.15 0.19 -0.55 8.24 7.88 3htuC1 VAL 124 HA 0.00 0.22 0.90 -0.75 4.13 4.50 3htuC1 VAL 124 HB -0.07 -0.03 0.12 -0.04 2.12 2.10 3htuC1 VAL 124 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 3htuC1 VAL 124 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 3htuC1 PHE 125 H 0.23 0.74 0.37 -0.55 8.34 9.13 3htuC1 PHE 125 HA 0.10 0.13 0.90 -0.75 4.62 5.00 3htuC1 PHE 125 HB2 0.17 0.01 0.06 -0.04 3.15 3.34 3htuC1 PHE 125 HB3 0.16 0.06 0.00 -0.04 3.06 3.25 3htuC1 PHE 125 HD2 0.28 0.00 -0.11 -0.04 7.28 7.41 3htuC1 PHE 125 HE2 0.32 0.09 -0.09 -0.04 7.38 7.66 3htuC1 PHE 125 HZ 0.10 0.05 -0.07 -0.04 7.32 7.36 3htuC1 THR 126 H 0.17 0.11 0.15 -0.55 8.28 8.17 3htuC1 THR 126 HA 0.09 0.26 0.98 -0.75 4.39 4.96 3htuC1 THR 126 HB 0.11 -0.02 0.19 -0.04 4.32 4.56 3htuC1 THR 126 HG23 0.06 0.05 0.02 -0.04 1.22 1.31 3htuC1 LEU 127 H 0.07 0.53 0.22 -0.55 8.37 8.65 3htuC1 LEU 127 HA 0.05 0.12 0.44 -0.75 4.35 4.20 3htuC1 LEU 127 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 3htuC1 LEU 127 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 3htuC1 LEU 127 HG 0.03 0.08 -0.36 -0.04 1.64 1.34 3htuC1 LEU 127 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3htuC1 LEU 127 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.68 3htuC1 TYR 128 H 0.18 0.12 -0.05 -0.55 8.29 7.99 3htuC1 TYR 128 HA -0.02 0.11 0.37 -0.75 4.56 4.28 3htuC1 TYR 128 HB2 -0.00 0.03 0.11 -0.04 3.06 3.16 3htuC1 TYR 128 HB3 0.02 -0.03 0.08 -0.04 2.98 3.00 3htuC1 TYR 128 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.97 3htuC1 TYR 128 HE2 0.00 0.03 -0.06 -0.04 6.85 6.78 3htuC1 GLU 129 H 0.19 0.09 -0.32 -0.55 8.60 8.02 3htuC1 GLU 129 HA -0.00 0.06 0.18 -0.75 4.29 3.78 3htuC1 GLU 129 HB2 0.17 -0.01 0.08 -0.04 2.09 2.30 3htuC1 GLU 129 HB3 0.21 -0.01 0.07 -0.04 1.99 2.22 3htuC1 GLU 129 HG2 0.26 -0.02 0.13 -0.04 2.34 2.66 3htuC1 GLU 129 HG3 0.39 0.12 -0.20 -0.04 2.34 2.61 3htuC1 LEU 130 H 0.08 0.30 -0.29 -0.55 8.37 7.91 3htuC1 LEU 130 HA -0.05 0.06 0.48 -0.75 4.35 4.09 3htuC1 LEU 130 HB2 -0.03 0.15 0.06 -0.04 1.64 1.79 3htuC1 LEU 130 HB3 -0.14 -0.00 -0.07 -0.04 1.64 1.38 3htuC1 LEU 130 HG 0.09 -0.01 -0.02 -0.04 1.64 1.65 3htuC1 LEU 130 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 3htuC1 LEU 130 HD23 -0.33 -0.00 -0.06 -0.04 0.89 0.46 3htuC1 THR 131 H -0.12 0.27 -0.26 -0.55 8.28 7.62 3htuC1 THR 131 HA -0.12 0.25 0.89 -0.75 4.39 4.66 3htuC1 THR 131 HB -0.25 -0.04 0.10 -0.04 4.32 4.09 3htuC1 THR 131 HG23 -0.14 0.05 -0.12 -0.04 1.22 0.97 3htuC1 ASN 132 H -0.29 0.24 0.04 -0.55 8.53 7.97 3htuC1 ASN 132 HA -0.30 0.21 0.89 -0.75 4.76 4.80 3htuC1 ASN 132 HB2 -1.43 0.04 0.01 -0.04 2.88 1.46 3htuC1 ASN 132 HB3 -0.60 -0.04 0.12 -0.04 2.79 2.23 3htuC1 ASN 132 HD21 -0.19 -0.01 -0.03 -0.04 7.03 6.76 3htuC1 ASN 132 HD22 -0.20 -0.00 0.04 -0.04 7.74 7.54 3htuC1 GLY 133 H -0.08 0.25 -0.03 -0.55 8.43 8.02 3htuC1 GLY 133 HA2 0.03 0.11 0.60 -0.51 4.01 4.24 3htuC1 GLY 133 HA3 0.04 0.05 0.36 -0.51 4.01 3.95 3htuC1 GLU 134 H 0.05 0.13 0.17 -0.55 8.60 8.41 3htuC1 GLU 134 HA -0.01 0.14 0.48 -0.75 4.29 4.15 3htuC1 GLU 134 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 3htuC1 GLU 134 HB3 0.05 -0.06 0.17 -0.04 1.99 2.11 3htuC1 GLU 134 HG2 0.01 0.01 -0.13 -0.04 2.34 2.19 3htuC1 GLU 134 HG3 0.01 0.02 0.02 -0.04 2.34 2.36 3htuC1 ASP 135 H 0.09 0.07 -0.03 -0.55 8.40 7.98 3htuC1 ASP 135 HA 0.13 0.08 0.25 -0.75 4.63 4.35 3htuC1 ASP 135 HB2 0.24 -0.05 0.03 -0.04 2.71 2.89 3htuC1 ASP 135 HB3 0.53 0.08 -0.05 -0.04 2.70 3.22 3htuC1 THR 136 H -0.06 0.13 -0.76 -0.55 8.28 7.04 3htuC1 THR 136 HA -0.61 0.12 0.52 -0.75 4.39 3.67 3htuC1 THR 136 HB -0.27 -0.07 -0.04 -0.04 4.32 3.89 3htuC1 THR 136 HG23 0.04 0.06 -0.38 -0.04 1.22 0.90 3htuC1 GLU 137 H -0.17 0.40 -0.15 -0.55 8.60 8.13 3htuC1 GLU 137 HA -0.92 0.03 0.26 -0.75 4.29 2.90 3htuC1 GLU 137 HB2 -0.16 0.14 0.14 -0.04 2.09 2.17 3htuC1 GLU 137 HB3 -0.24 -0.02 -0.08 -0.04 1.99 1.61 3htuC1 GLU 137 HG2 -0.40 -0.02 0.03 -0.04 2.34 1.91 3htuC1 GLU 137 HG3 -0.17 0.07 0.10 -0.04 2.34 2.30 3htuC1 ASP 138 H -0.18 0.10 -0.32 -0.55 8.40 7.45 3htuC1 ASP 138 HA -0.14 0.08 0.41 -0.75 4.63 4.22 3htuC1 ASP 138 HB2 -0.07 -0.03 0.04 -0.04 2.71 2.61 3htuC1 ASP 138 HB3 -0.06 0.02 -0.02 -0.04 2.70 2.60 3htuC1 GLU 139 H -0.37 0.62 -0.12 -0.55 8.60 8.18 3htuC1 GLU 139 HA -0.25 0.08 0.40 -0.75 4.29 3.75 3htuC1 GLU 139 HB2 -0.70 0.03 0.09 -0.04 2.09 1.47 3htuC1 GLU 139 HB3 -1.31 0.03 0.05 -0.04 1.99 0.72 3htuC1 GLU 139 HG2 -1.58 0.01 -0.02 -0.04 2.34 0.71 3htuC1 GLU 139 HG3 -0.64 -0.29 0.12 -0.04 2.34 1.49 3htuC1 GLU 140 H -0.21 0.10 0.16 -0.55 8.60 8.10 3htuC1 GLU 140 HA 0.02 0.16 0.36 -0.75 4.29 4.07 3htuC1 GLU 140 HB2 0.21 -0.07 0.09 -0.04 2.09 2.28 3htuC1 GLU 140 HB3 0.24 0.03 0.03 -0.04 1.99 2.25 3htuC1 GLU 140 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 3htuC1 GLU 140 HG3 0.02 -0.02 0.10 -0.04 2.34 2.39 3htuC1 PHE 141 H -0.56 0.01 -0.19 -0.55 8.34 7.05 3htuC1 PHE 141 HA -0.32 0.14 0.53 -0.75 4.62 4.22 3htuC1 PHE 141 HB2 -0.28 -0.05 0.06 -0.04 3.15 2.84 3htuC1 PHE 141 HB3 0.11 -0.03 0.02 -0.04 3.06 3.12 3htuC1 PHE 141 HD2 -0.02 0.03 -0.22 -0.04 7.28 7.03 3htuC1 PHE 141 HE2 -0.26 0.12 -0.16 -0.04 7.38 7.04 3htuC1 PHE 141 HZ -0.54 0.03 -0.01 -0.04 7.32 6.76 3htuC1 HIS 142 H -0.26 0.32 -0.54 -0.55 8.41 7.39 3htuC1 HIS 142 HA -0.16 0.01 0.61 -0.75 4.63 4.34 3htuC1 HIS 142 HB2 -0.29 0.09 -0.06 -0.04 3.26 2.96 3htuC1 HIS 142 HB3 -0.17 0.10 0.01 -0.04 3.20 3.09 3htuC1 HIS 142 HD2 -0.09 -0.03 -0.17 -0.04 6.97 6.63 3htuC1 HIS 142 HE1 -0.11 -0.05 -0.15 -0.04 7.75 7.40 3htuC1 GLY 143 H -0.65 0.58 0.31 -0.55 8.43 8.13 3htuC1 GLY 143 HA2 -0.34 -0.02 0.34 -0.51 4.01 3.48 3htuC1 GLY 143 HA3 -0.21 0.07 0.46 -0.51 4.01 3.82 3htuC1 LEU 144 H -0.25 0.44 -0.40 -0.55 8.37 7.61 3htuC1 LEU 144 HA -0.30 0.01 0.46 -0.75 4.35 3.76 3htuC1 LEU 144 HB2 -0.45 0.32 0.11 -0.04 1.64 1.57 3htuC1 LEU 144 HB3 -0.35 -0.09 -0.03 -0.04 1.64 1.13 3htuC1 LEU 144 HG -1.45 0.07 0.00 -0.04 1.64 0.22 3htuC1 LEU 144 HD13 -0.88 -0.03 -0.08 -0.04 0.93 -0.11 3htuC1 LEU 144 HD23 -0.48 -0.04 0.00 -0.04 0.89 0.33 3htuC1 ASP 145 H -0.18 0.11 0.17 -0.55 8.40 7.95 3htuC1 ASP 145 HA -0.10 0.16 0.58 -0.75 4.63 4.51 3htuC1 ASP 145 HB2 -0.06 -0.09 0.12 -0.04 2.71 2.63 3htuC1 ASP 145 HB3 -0.07 0.16 0.15 -0.04 2.70 2.90 3htuC1 GLU 146 H -0.06 0.20 0.15 -0.55 8.60 8.35 3htuC1 GLU 146 HA -0.07 0.13 0.33 -0.75 4.29 3.93 3htuC1 GLU 146 HB2 -0.02 0.07 0.09 -0.04 2.09 2.20 3htuC1 GLU 146 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 3htuC1 GLU 146 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.11 3htuC1 GLU 146 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3htuC1 ALA 147 H -0.04 0.11 -0.14 -0.55 8.40 7.79 3htuC1 ALA 147 HA -0.02 0.11 0.42 -0.75 4.34 4.10 3htuC1 ALA 147 HB3 -0.02 0.03 0.04 -0.04 1.41 1.43 3htuC1 THR 148 H -0.07 0.11 -0.22 -0.55 8.28 7.56 3htuC1 THR 148 HA -0.01 0.07 0.49 -0.75 4.39 4.19 3htuC1 THR 148 HB -0.19 0.08 0.07 -0.04 4.32 4.23 3htuC1 THR 148 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 3htuC1 LEU 149 H -0.15 0.57 -0.17 -0.55 8.37 8.08 3htuC1 LEU 149 HA -0.16 0.03 0.39 -0.75 4.35 3.86 3htuC1 LEU 149 HB2 -0.17 0.12 -0.04 -0.04 1.64 1.50 3htuC1 LEU 149 HB3 -0.09 0.11 0.08 -0.04 1.64 1.70 3htuC1 LEU 149 HG -0.07 -0.07 -0.27 -0.04 1.64 1.19 3htuC1 LEU 149 HD13 -0.16 -0.00 -0.07 -0.04 0.93 0.66 3htuC1 LEU 149 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.72 3htuC1 LEU 150 H -0.05 0.45 -0.36 -0.55 8.37 7.87 3htuC1 LEU 150 HA -0.02 -0.01 0.30 -0.75 4.35 3.86 3htuC1 LEU 150 HB2 -0.03 0.22 0.18 -0.04 1.64 1.97 3htuC1 LEU 150 HB3 -0.01 0.05 -0.06 -0.04 1.64 1.58 3htuC1 LEU 150 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 3htuC1 LEU 150 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 3htuC1 LEU 150 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3htuC1 ARG 151 H -0.01 0.36 -0.22 -0.55 8.46 8.03 3htuC1 ARG 151 HA 0.01 0.08 0.62 -0.75 4.34 4.29 3htuC1 ARG 151 HB2 0.03 0.11 0.21 -0.04 1.90 2.21 3htuC1 ARG 151 HB3 0.04 -0.06 0.06 -0.04 1.80 1.79 3htuC1 ARG 151 HG2 0.00 0.02 0.05 -0.04 1.67 1.71 3htuC1 ARG 151 HG3 0.01 -0.02 0.02 -0.04 1.67 1.63 3htuC1 ARG 151 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 3htuC1 ARG 151 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 3htuC1 ALA 152 H 0.01 0.58 -0.16 -0.55 8.40 8.28 3htuC1 ALA 152 HA 0.08 0.00 0.33 -0.75 4.34 4.00 3htuC1 ALA 152 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 3htuC1 LEU 153 H 0.00 0.53 -0.13 -0.55 8.37 8.23 3htuC1 LEU 153 HA 0.05 0.06 0.53 -0.75 4.35 4.24 3htuC1 LEU 153 HB2 -0.02 0.08 0.01 -0.04 1.64 1.67 3htuC1 LEU 153 HB3 -0.04 -0.05 -0.08 -0.04 1.64 1.42 3htuC1 LEU 153 HG -0.01 0.18 -0.04 -0.04 1.64 1.73 3htuC1 LEU 153 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.65 3htuC1 LEU 153 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 3htuC1 GLN 154 H 0.00 0.38 -0.38 -0.55 8.47 7.93 3htuC1 GLN 154 HA -0.01 0.04 0.54 -0.75 4.36 4.18 3htuC1 GLN 154 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 3htuC1 GLN 154 HB3 -0.00 0.43 0.28 -0.04 2.02 2.69 3htuC1 GLN 154 HG2 -0.00 0.01 -0.07 -0.04 2.40 2.29 3htuC1 GLN 154 HG3 -0.01 -0.04 0.11 -0.04 2.39 2.41 3htuC1 GLN 154 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 3htuC1 GLN 154 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3htuC1 ALA 155 H 0.01 0.15 -0.57 -0.55 8.40 7.44 3htuC1 ALA 155 HA -0.02 0.17 0.79 -0.75 4.34 4.53 3htuC1 ALA 155 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 3htuC1 LEU 156 H 0.02 0.26 -0.12 -0.55 8.37 7.98 3htuC1 LEU 156 HA -0.04 0.09 0.54 -0.75 4.35 4.18 3htuC1 LEU 156 HB2 0.07 0.07 0.19 -0.04 1.64 1.93 3htuC1 LEU 156 HB3 0.08 -0.04 -0.15 -0.04 1.64 1.49 3htuC1 LEU 156 HG 0.07 0.07 0.06 -0.04 1.64 1.81 3htuC1 LEU 156 HD13 0.29 0.02 -0.02 -0.04 0.93 1.18 3htuC1 LEU 156 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 3htuC1 GLN 157 H -0.01 0.58 -0.11 -0.55 8.47 8.38 3htuC1 GLN 157 HA 0.02 0.18 0.54 -0.75 4.36 4.35 3htuC1 GLN 157 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 3htuC1 GLN 157 HB3 -0.02 0.02 0.02 -0.04 2.02 1.99 3htuC1 GLN 157 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.26 3htuC1 GLN 157 HG3 0.01 0.09 0.18 -0.04 2.39 2.64 3htuC1 GLN 157 HE21 0.03 -0.01 0.09 -0.04 6.97 7.03 3htuC1 GLN 157 HE22 0.03 0.04 0.07 -0.04 7.69 7.79 3htuC1 GLN 158 H -0.07 0.10 -0.79 -0.55 8.47 7.16 3htuC1 GLN 158 HA -0.25 0.12 0.54 -0.75 4.36 4.02 3htuC1 GLN 158 HB2 -0.08 0.16 0.13 -0.04 2.15 2.32 3htuC1 GLN 158 HB3 -0.11 -0.02 0.06 -0.04 2.02 1.91 3htuC1 GLN 158 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.31 3htuC1 GLN 158 HG3 -0.06 0.04 -0.00 -0.04 2.39 2.33 3htuC1 GLN 158 HE21 -0.02 -0.06 0.04 -0.04 6.97 6.89 3htuC1 GLN 158 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.66 3htuC1 GLU 159 H -0.12 0.26 -0.18 -0.55 8.60 8.01 3htuC1 GLU 159 HA -0.11 0.12 0.63 -0.75 4.29 4.17 3htuC1 GLU 159 HB2 -0.11 -0.02 0.11 -0.04 2.09 2.03 3htuC1 GLU 159 HB3 -0.07 -0.00 0.18 -0.04 1.99 2.05 3htuC1 GLU 159 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.26 3htuC1 GLU 159 HG3 -0.07 0.14 0.10 -0.04 2.34 2.47 3htuC1 HIS 160 H -0.37 0.22 -1.08 -0.55 8.41 6.63 3htuC1 HIS 160 HA -0.03 0.15 0.29 -0.75 4.63 4.28 3htuC1 HIS 160 HB2 -0.04 0.09 0.00 -0.04 3.26 3.28 3htuC1 HIS 160 HB3 -0.10 -0.06 0.16 -0.04 3.20 3.16 3htuC1 HIS 160 HD2 -0.03 -0.02 -0.14 -0.04 6.97 6.73 3htuC1 HIS 160 HE1 -0.03 -0.06 0.04 -0.04 7.75 7.65 3htuC1 LYS 161 H -0.01 0.48 -0.32 -0.55 8.42 8.02 3htuC1 LYS 161 HA 0.16 0.09 0.73 -0.75 4.32 4.55 3htuC1 LYS 161 HB2 -0.21 0.07 0.05 -0.04 1.87 1.74 3htuC1 LYS 161 HB3 -0.56 -0.11 0.06 -0.04 1.79 1.13 3htuC1 LYS 161 HG2 -0.48 -0.06 0.03 -0.04 1.46 0.91 3htuC1 LYS 161 HG3 -0.16 0.24 -0.11 -0.04 1.46 1.39 3htuC1 LYS 161 HD2 -0.32 -0.02 0.02 -0.04 1.69 1.33 3htuC1 LYS 161 HD3 -1.18 -0.07 0.01 -0.04 1.68 0.40 3htuC1 LYS 161 HE2 -0.14 -0.02 0.01 -0.04 2.99 2.80 3htuC1 LYS 161 HE3 -0.11 0.09 0.02 -0.04 2.99 2.95 3htuC1 ALA 162 H 0.15 0.25 -0.18 -0.55 8.40 8.07 3htuC1 ALA 162 HA 0.13 0.26 0.67 -0.75 4.34 4.65 3htuC1 ALA 162 HB3 -0.06 -0.01 -0.15 -0.04 1.41 1.15 3htuC1 GLU 163 H -0.02 0.55 0.26 -0.55 8.60 8.85 3htuC1 GLU 163 HA 0.08 0.11 0.60 -0.75 4.29 4.32 3htuC1 GLU 163 HB2 0.29 0.08 -0.04 -0.04 2.09 2.38 3htuC1 GLU 163 HB3 0.26 -0.06 0.06 -0.04 1.99 2.22 3htuC1 GLU 163 HG2 0.07 0.07 -0.34 -0.04 2.34 2.09 3htuC1 GLU 163 HG3 0.07 0.00 0.04 -0.04 2.34 2.40 3htuC1 ILE 164 H 0.01 0.16 0.09 -0.55 8.25 7.96 3htuC1 ILE 164 HA -0.04 0.14 0.65 -0.75 4.18 4.17 3htuC1 ILE 164 HB -0.00 -0.00 0.10 -0.04 1.89 1.94 3htuC1 ILE 164 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.35 3htuC1 ILE 164 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.16 3htuC1 ILE 164 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 3htuC1 ILE 164 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.63 3htuC1 ILE 165 H -0.01 0.63 0.26 -0.55 8.25 8.58 3htuC1 ILE 165 HA 0.01 0.18 0.79 -0.75 4.18 4.40 3htuC1 ILE 165 HB 0.00 -0.13 -0.13 -0.04 1.89 1.59 3htuC1 ILE 165 HG12 0.02 0.07 -0.20 -0.04 1.49 1.34 3htuC1 ILE 165 HG13 -0.01 0.06 -0.16 -0.04 1.21 1.05 3htuC1 ILE 165 HG23 0.01 0.01 -0.20 -0.04 0.93 0.70 3htuC1 ILE 165 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 3htuC1 THR 166 H 0.01 0.24 0.15 -0.55 8.28 8.13 3htuC1 THR 166 HA 0.00 0.19 1.01 -0.75 4.39 4.84 3htuC1 THR 166 HB 0.00 0.06 0.05 -0.04 4.32 4.40 3htuC1 THR 166 HG23 0.00 0.00 -0.18 -0.04 1.22 1.00 3htuC1 VAL 167 H 0.00 0.72 0.29 -0.55 8.24 8.71 3htuC1 VAL 167 HA 0.00 0.21 0.80 -0.75 4.13 4.39 3htuC1 VAL 167 HB 0.00 -0.10 0.12 -0.04 2.12 2.10 3htuC1 VAL 167 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 3htuC1 VAL 167 HG23 0.00 -0.03 -0.14 -0.04 0.95 0.74 3htuC1 SER 168 H -0.00 0.16 0.13 -0.55 8.46 8.20 3htuC1 SER 168 HA -0.00 0.08 0.22 -0.75 4.49 4.04 3htuC1 SER 168 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 3htuC1 SER 168 HB3 -0.00 0.02 0.14 -0.04 3.93 4.04 3htuC1 ASP 169 H -0.00 0.00 -0.29 -0.55 8.40 7.57 3htuC1 ASP 169 HA -0.01 0.28 0.86 -0.75 4.63 5.01 3htuC1 ASP 169 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.67 3htuC1 ASP 169 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 3htuC1 GLY 170 H -0.00 0.45 -0.14 -0.55 8.43 8.20 3htuC1 GLY 170 HA2 -0.00 0.05 0.22 -0.51 4.01 3.76 3htuC1 GLY 170 HA3 -0.00 0.09 0.75 -0.51 4.01 4.34 3htuC1 ARG 171 H 0.01 0.11 0.25 -0.55 8.46 8.29 3htuC1 ARG 171 HA 0.01 0.31 1.20 -0.75 4.34 5.10 3htuC1 ARG 171 HB2 0.01 -0.10 0.10 -0.04 1.90 1.87 3htuC1 ARG 171 HB3 0.00 0.12 0.21 -0.04 1.80 2.09 3htuC1 ARG 171 HG2 0.00 0.06 -0.01 -0.04 1.67 1.68 3htuC1 ARG 171 HG3 0.00 -0.11 -0.20 -0.04 1.67 1.33 3htuC1 ARG 171 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3htuC1 ARG 171 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 3htuC1 GLY 172 H 0.01 0.71 0.44 -0.55 8.43 9.04 3htuC1 GLY 172 HA2 0.05 -0.11 0.62 -0.51 4.01 4.06 3htuC1 GLY 172 HA3 0.04 0.13 0.44 -0.51 4.01 4.10 3htuC1 VAL 173 H 0.03 0.54 0.30 -0.55 8.24 8.56 3htuC1 VAL 173 HA -0.10 0.24 0.85 -0.75 4.13 4.36 3htuC1 VAL 173 HB -0.13 0.02 -0.35 -0.04 2.12 1.62 3htuC1 VAL 173 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 3htuC1 VAL 173 HG23 -0.54 -0.00 -0.27 -0.04 0.95 0.10 3htuC1 LYS 174 H -0.17 0.55 0.30 -0.55 8.42 8.54 3htuC1 LYS 174 HA -0.12 0.35 0.93 -0.75 4.32 4.73 3htuC1 LYS 174 HB2 -0.10 -0.05 -0.00 -0.04 1.87 1.68 3htuC1 LYS 174 HB3 -0.23 -0.05 0.08 -0.04 1.79 1.55 3htuC1 LYS 174 HG2 -0.84 0.04 -0.27 -0.04 1.46 0.34 3htuC1 LYS 174 HG3 -0.21 0.13 -0.21 -0.04 1.46 1.13 3htuC1 LYS 174 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.48 3htuC1 LYS 174 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.51 3htuC1 LYS 174 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 3htuC1 LYS 174 HE3 -0.04 0.24 -0.01 -0.04 2.99 3.14 3htuC1 PHE 175 H 0.07 0.37 0.15 -0.55 8.34 8.37 3htuC1 PHE 175 HA -0.05 0.24 1.01 -0.75 4.62 5.06 3htuC1 PHE 175 HB2 0.05 -0.01 0.07 -0.04 3.15 3.22 3htuC1 PHE 175 HB3 0.20 0.03 0.11 -0.04 3.06 3.35 3htuC1 PHE 175 HD2 0.23 0.13 -0.05 -0.04 7.28 7.56 3htuC1 PHE 175 HE2 -0.24 -0.02 -0.14 -0.04 7.38 6.94 3htuC1 PHE 175 HZ -0.16 -0.03 -0.15 -0.04 7.32 6.94 3htuC1 PHE 176 H 0.43 0.54 0.07 -0.55 8.34 8.82 3htuC1 PHE 176 HA 0.16 0.12 0.68 -0.75 4.62 4.83 3htuC1 PHE 176 HB2 0.13 0.19 0.04 -0.04 3.15 3.47 3htuC1 PHE 176 HB3 0.10 0.00 0.03 -0.04 3.06 3.15 3htuC1 PHE 176 HD2 0.08 -0.00 -0.35 -0.04 7.28 6.96 3htuC1 PHE 176 HE2 0.03 -0.03 -0.31 -0.04 7.38 7.02 3htuC1 PHE 176 HZ 0.02 -0.03 -0.15 -0.04 7.32 7.12