============================================================================= 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 45.824 -5.036 16.152 -99.200 -91.000 TRP6 6 1.020 47.643 -3.574 15.763 -99.200 -91.000 TYR 11 0.840 37.233 -0.011 5.310 -99.200 -91.000 TRP 13 1.040 48.233 1.726 3.854 -99.200 -91.000 TRP6 13 1.020 48.144 -0.165 2.440 -99.200 -91.000 PHE 24 1.000 45.571 -4.606 -0.658 -99.200 -91.000 TYR 27 0.840 55.554 -11.771 2.899 -99.200 -91.000 PHE 40 1.000 48.307 -2.125 8.637 -99.200 -91.000 HIS 41 0.900 55.725 -3.929 7.844 -99.200 -91.000 HIS 59 0.900 27.870 -7.287 6.425 -99.200 -91.000 PHE 74 1.000 41.319 -4.969 3.022 -99.200 -91.000 PHE 75 1.000 33.970 -6.869 -0.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htuE1 ARG 102 HA -0.20 -0.11 0.22 -0.75 4.34 3.49 3htuE1 ARG 102 HB2 -0.35 0.03 0.03 -0.04 1.90 1.57 3htuE1 ARG 102 HB3 -0.40 -0.00 -0.03 -0.04 1.80 1.32 3htuE1 ARG 102 HG2 -1.12 0.04 -0.14 -0.04 1.67 0.40 3htuE1 ARG 102 HG3 -0.54 -0.06 0.01 -0.04 1.67 1.04 3htuE1 ARG 102 HD2 -1.90 0.05 -0.07 -0.04 3.22 1.25 3htuE1 ARG 102 HD3 -2.00 -0.03 -0.16 -0.04 3.22 0.99 3htuE1 ARG 103 H -0.17 0.04 0.12 -0.55 8.46 7.90 3htuE1 ARG 103 HA 0.02 0.28 0.76 -0.75 4.34 4.65 3htuE1 ARG 103 HB2 -0.04 -0.18 0.09 -0.04 1.90 1.74 3htuE1 ARG 103 HB3 0.00 0.04 0.15 -0.04 1.80 1.95 3htuE1 ARG 103 HG2 -0.01 0.08 0.00 -0.04 1.67 1.69 3htuE1 ARG 103 HG3 -0.05 0.01 -0.05 -0.04 1.67 1.54 3htuE1 ARG 103 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 3htuE1 ARG 103 HD3 -0.03 0.07 0.01 -0.04 3.22 3.22 3htuE1 PRO 104 HA 0.39 0.10 0.41 -0.51 4.44 4.84 3htuE1 PRO 104 HB2 0.10 0.09 -0.22 -0.04 2.28 2.21 3htuE1 PRO 104 HB3 0.14 0.04 -0.03 -0.04 2.02 2.13 3htuE1 PRO 104 HG2 0.06 0.03 0.06 -0.04 2.03 2.13 3htuE1 PRO 104 HG3 0.07 0.09 0.05 -0.04 2.03 2.21 3htuE1 PRO 104 HD2 0.05 0.10 0.24 -0.04 3.68 4.03 3htuE1 PRO 104 HD3 0.11 0.23 0.20 -0.04 3.65 4.15 3htuE1 GLU 105 H 0.04 0.13 -0.24 -0.55 8.60 7.98 3htuE1 GLU 105 HA 0.05 0.13 0.54 -0.75 4.29 4.26 3htuE1 GLU 105 HB2 -0.00 0.06 -0.05 -0.04 2.09 2.06 3htuE1 GLU 105 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 3htuE1 GLU 105 HG2 -0.00 -0.13 0.03 -0.04 2.34 2.20 3htuE1 GLU 105 HG3 -0.01 0.08 0.01 -0.04 2.34 2.39 3htuE1 GLU 106 H -0.04 0.18 -0.15 -0.55 8.60 8.04 3htuE1 GLU 106 HA -0.02 0.11 0.55 -0.75 4.29 4.17 3htuE1 GLU 106 HB2 -0.11 -0.03 0.09 -0.04 2.09 2.00 3htuE1 GLU 106 HB3 -0.28 0.07 0.02 -0.04 1.99 1.76 3htuE1 GLU 106 HG2 -0.10 -0.03 0.05 -0.04 2.34 2.23 3htuE1 GLU 106 HG3 -0.07 0.02 0.04 -0.04 2.34 2.29 3htuE1 TRP 107 H 0.01 0.39 -0.12 -0.55 7.97 7.70 3htuE1 TRP 107 HA 0.05 0.07 0.56 -0.75 4.62 4.54 3htuE1 TRP 107 HB2 0.01 0.04 0.13 -0.04 3.23 3.38 3htuE1 TRP 107 HB3 0.00 -0.01 -0.06 -0.04 3.23 3.11 3htuE1 TRP 107 HD1 0.01 -0.07 -0.28 -0.04 7.22 6.85 3htuE1 TRP 107 HE1 0.02 0.06 -0.13 -0.04 10.20 10.12 3htuE1 TRP 107 HE3 0.13 -0.08 -0.00 -0.04 7.59 7.59 3htuE1 TRP 107 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.40 3htuE1 TRP 107 HZ3 0.12 -0.12 -0.45 -0.04 7.13 6.64 3htuE1 TRP 107 HH2 0.03 0.16 -0.04 -0.04 7.19 7.30 3htuE1 GLY 108 H 0.19 0.46 -0.23 -0.55 8.43 8.31 3htuE1 GLY 108 HA2 0.11 -0.01 0.28 -0.51 4.01 3.88 3htuE1 GLY 108 HA3 0.09 0.12 0.33 -0.51 4.01 4.04 3htuE1 LYS 109 H 0.09 0.38 -0.18 -0.55 8.42 8.16 3htuE1 LYS 109 HA 0.15 0.04 0.47 -0.75 4.32 4.23 3htuE1 LYS 109 HB2 0.06 0.05 0.12 -0.04 1.87 2.07 3htuE1 LYS 109 HB3 0.09 -0.01 0.03 -0.04 1.79 1.86 3htuE1 LYS 109 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 3htuE1 LYS 109 HG3 0.04 0.21 0.11 -0.04 1.46 1.78 3htuE1 LYS 109 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 3htuE1 LYS 109 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 3htuE1 LYS 109 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.92 3htuE1 LYS 109 HE3 0.00 -0.06 -0.26 -0.04 2.99 2.64 3htuE1 LEU 110 H 0.15 0.46 -0.18 -0.55 8.37 8.25 3htuE1 LEU 110 HA 0.19 0.03 0.49 -0.75 4.35 4.30 3htuE1 LEU 110 HB2 0.40 0.12 0.16 -0.04 1.64 2.28 3htuE1 LEU 110 HB3 0.47 -0.10 0.03 -0.04 1.64 2.00 3htuE1 LEU 110 HG 0.10 0.37 0.16 -0.04 1.64 2.23 3htuE1 LEU 110 HD13 0.22 -0.04 -0.02 -0.04 0.93 1.06 3htuE1 LEU 110 HD23 0.10 -0.02 0.02 -0.04 0.89 0.95 3htuE1 ILE 111 H -0.01 0.55 -0.13 -0.55 8.25 8.11 3htuE1 ILE 111 HA -0.57 0.03 0.44 -0.75 4.18 3.33 3htuE1 ILE 111 HB -0.09 0.08 0.05 -0.04 1.89 1.89 3htuE1 ILE 111 HG12 -1.75 -0.02 -0.05 -0.04 1.49 -0.38 3htuE1 ILE 111 HG13 -0.57 0.09 0.03 -0.04 1.21 0.72 3htuE1 ILE 111 HG23 -0.30 -0.01 -0.15 -0.04 0.93 0.43 3htuE1 ILE 111 HD13 -0.19 -0.03 -0.15 -0.04 0.88 0.47 3htuE1 TYR 112 H 0.16 0.66 -0.07 -0.55 8.29 8.49 3htuE1 TYR 112 HA -0.16 0.01 0.39 -0.75 4.56 4.04 3htuE1 TYR 112 HB2 0.08 0.08 0.12 -0.04 3.06 3.30 3htuE1 TYR 112 HB3 0.04 0.01 0.13 -0.04 2.98 3.12 3htuE1 TYR 112 HD2 0.13 -0.01 -0.03 -0.04 7.15 7.21 3htuE1 TYR 112 HE2 0.13 -0.01 0.05 -0.04 6.85 6.98 3htuE1 GLN 113 H 0.16 0.86 -0.05 -0.55 8.47 8.89 3htuE1 GLN 113 HA -0.02 -0.02 0.47 -0.75 4.36 4.03 3htuE1 GLN 113 HB2 0.11 0.00 0.13 -0.04 2.15 2.34 3htuE1 GLN 113 HB3 0.14 0.08 0.17 -0.04 2.02 2.37 3htuE1 GLN 113 HG2 0.09 0.01 -0.14 -0.04 2.40 2.32 3htuE1 GLN 113 HG3 0.03 -0.04 0.04 -0.04 2.39 2.37 3htuE1 GLN 113 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 3htuE1 GLN 113 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 3htuE1 TRP 114 H 0.26 0.49 -0.23 -0.55 7.97 7.95 3htuE1 TRP 114 HA -0.02 0.02 0.35 -0.75 4.62 4.21 3htuE1 TRP 114 HB2 0.17 -0.06 0.11 -0.04 3.23 3.41 3htuE1 TRP 114 HB3 0.09 0.09 0.14 -0.04 3.23 3.51 3htuE1 TRP 114 HD1 0.00 -0.05 0.05 -0.04 7.22 7.18 3htuE1 TRP 114 HE1 -0.02 0.04 0.09 -0.04 10.20 10.27 3htuE1 TRP 114 HE3 -0.27 0.08 -0.18 -0.04 7.59 7.18 3htuE1 TRP 114 HZ2 0.02 0.04 -0.03 -0.04 7.44 7.43 3htuE1 TRP 114 HZ3 -0.70 -0.06 -0.12 -0.04 7.13 6.20 3htuE1 TRP 114 HH2 0.05 -0.10 -0.10 -0.04 7.19 7.01 3htuE1 VAL 115 H -0.12 0.45 -0.21 -0.55 8.24 7.81 3htuE1 VAL 115 HA -0.65 0.00 0.43 -0.75 4.13 3.16 3htuE1 VAL 115 HB -0.59 0.09 0.12 -0.04 2.12 1.69 3htuE1 VAL 115 HG13 -0.33 -0.03 -0.13 -0.04 0.97 0.45 3htuE1 VAL 115 HG23 -0.97 0.01 -0.07 -0.04 0.95 -0.12 3htuE1 SER 116 H -0.36 0.52 -0.14 -0.55 8.46 7.93 3htuE1 SER 116 HA -0.27 -0.04 0.43 -0.75 4.49 3.85 3htuE1 SER 116 HB2 -0.19 0.18 0.17 -0.04 3.95 4.07 3htuE1 SER 116 HB3 -0.16 -0.10 0.02 -0.04 3.93 3.65 3htuE1 ARG 117 H -0.27 0.41 -0.33 -0.55 8.46 7.71 3htuE1 ARG 117 HA -0.17 0.05 0.80 -0.75 4.34 4.27 3htuE1 ARG 117 HB2 -0.14 -0.04 0.19 -0.04 1.90 1.87 3htuE1 ARG 117 HB3 -0.10 -0.05 0.04 -0.04 1.80 1.65 3htuE1 ARG 117 HG2 -0.10 0.03 0.04 -0.04 1.67 1.61 3htuE1 ARG 117 HG3 -0.18 0.14 0.12 -0.04 1.67 1.71 3htuE1 ARG 117 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 3htuE1 ARG 117 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3htuE1 SER 118 H -0.29 0.13 -0.24 -0.55 8.46 7.52 3htuE1 SER 118 HA -0.47 0.15 0.84 -0.75 4.49 4.25 3htuE1 SER 118 HB2 -1.36 0.23 -0.02 -0.04 3.95 2.76 3htuE1 SER 118 HB3 -0.50 0.35 0.13 -0.04 3.93 3.86 3htuE1 GLY 119 H -0.17 0.09 0.02 -0.55 8.43 7.83 3htuE1 GLY 119 HA2 -0.08 -0.00 0.37 -0.51 4.01 3.78 3htuE1 GLY 119 HA3 -0.08 0.19 0.84 -0.51 4.01 4.45 3htuE1 GLN 120 H -0.12 0.31 -0.19 -0.55 8.47 7.91 3htuE1 GLN 120 HA -0.06 0.13 0.69 -0.75 4.36 4.37 3htuE1 GLN 120 HB2 -0.03 0.00 -0.12 -0.04 2.15 1.96 3htuE1 GLN 120 HB3 -0.04 -0.09 -0.06 -0.04 2.02 1.80 3htuE1 GLN 120 HG2 -0.04 0.03 -0.06 -0.04 2.40 2.29 3htuE1 GLN 120 HG3 -0.05 0.04 -0.75 -0.04 2.39 1.58 3htuE1 GLN 120 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 3htuE1 GLN 120 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 3htuE1 ASN 121 H -0.05 0.16 0.12 -0.55 8.53 8.21 3htuE1 ASN 121 HA -0.15 0.28 0.68 -0.75 4.76 4.82 3htuE1 ASN 121 HB2 -0.01 0.02 0.03 -0.04 2.88 2.88 3htuE1 ASN 121 HB3 -0.07 0.01 0.10 -0.04 2.79 2.79 3htuE1 ASN 121 HD21 -0.05 0.03 0.00 -0.04 7.03 6.97 3htuE1 ASN 121 HD22 -0.04 -0.05 0.06 -0.04 7.74 7.66 3htuE1 ASN 122 H -0.01 -0.03 -0.27 -0.55 8.53 7.67 3htuE1 ASN 122 HA -0.01 0.51 0.74 -0.75 4.76 5.25 3htuE1 ASN 122 HB2 0.02 0.02 -0.15 -0.04 2.88 2.73 3htuE1 ASN 122 HB3 -0.01 -0.09 0.13 -0.04 2.79 2.78 3htuE1 ASN 122 HD21 -0.30 -0.14 0.00 -0.04 7.03 6.55 3htuE1 ASN 122 HD22 -0.14 0.11 0.30 -0.04 7.74 7.96 3htuE1 SER 123 H 0.18 0.18 -0.10 -0.55 8.46 8.17 3htuE1 SER 123 HA -0.08 0.27 1.08 -0.75 4.49 5.01 3htuE1 SER 123 HB2 -0.50 0.10 0.04 -0.04 3.95 3.54 3htuE1 SER 123 HB3 -0.15 0.02 0.04 -0.04 3.93 3.81 3htuE1 VAL 124 H -0.26 0.17 0.20 -0.55 8.24 7.80 3htuE1 VAL 124 HA -0.01 0.29 0.92 -0.75 4.13 4.58 3htuE1 VAL 124 HB -0.13 -0.03 0.14 -0.04 2.12 2.06 3htuE1 VAL 124 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 3htuE1 VAL 124 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 3htuE1 PHE 125 H 0.19 0.65 0.36 -0.55 8.34 8.98 3htuE1 PHE 125 HA 0.12 0.10 0.75 -0.75 4.62 4.85 3htuE1 PHE 125 HB2 0.29 0.00 -0.05 -0.04 3.15 3.35 3htuE1 PHE 125 HB3 0.20 0.02 -0.01 -0.04 3.06 3.24 3htuE1 PHE 125 HD2 0.40 -0.01 -0.21 -0.04 7.28 7.42 3htuE1 PHE 125 HE2 0.20 -0.01 -0.13 -0.04 7.38 7.39 3htuE1 PHE 125 HZ -0.03 0.07 -0.08 -0.04 7.32 7.24 3htuE1 THR 126 H 0.23 0.12 0.15 -0.55 8.28 8.23 3htuE1 THR 126 HA 0.12 0.23 0.90 -0.75 4.39 4.89 3htuE1 THR 126 HB 0.13 0.00 0.20 -0.04 4.32 4.61 3htuE1 THR 126 HG23 0.09 0.05 0.03 -0.04 1.22 1.35 3htuE1 LEU 127 H 0.09 0.51 0.29 -0.55 8.37 8.72 3htuE1 LEU 127 HA 0.07 0.12 0.46 -0.75 4.35 4.25 3htuE1 LEU 127 HB2 0.06 -0.04 0.14 -0.04 1.64 1.76 3htuE1 LEU 127 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 3htuE1 LEU 127 HG 0.05 0.18 -0.19 -0.04 1.64 1.64 3htuE1 LEU 127 HD13 0.02 0.00 -0.02 -0.04 0.93 0.88 3htuE1 LEU 127 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 3htuE1 TYR 128 H 0.19 0.13 -0.04 -0.55 8.29 8.01 3htuE1 TYR 128 HA -0.01 0.11 0.33 -0.75 4.56 4.24 3htuE1 TYR 128 HB2 0.01 0.03 0.10 -0.04 3.06 3.16 3htuE1 TYR 128 HB3 0.03 -0.02 0.06 -0.04 2.98 3.01 3htuE1 TYR 128 HD2 0.01 -0.02 -0.15 -0.04 7.15 6.94 3htuE1 TYR 128 HE2 0.00 0.03 -0.08 -0.04 6.85 6.76 3htuE1 GLU 129 H 0.20 0.10 -0.33 -0.55 8.60 8.02 3htuE1 GLU 129 HA 0.05 0.05 0.42 -0.75 4.29 4.05 3htuE1 GLU 129 HB2 0.20 -0.01 0.11 -0.04 2.09 2.36 3htuE1 GLU 129 HB3 0.23 -0.05 0.10 -0.04 1.99 2.23 3htuE1 GLU 129 HG2 0.34 0.13 0.02 -0.04 2.34 2.80 3htuE1 GLU 129 HG3 0.36 0.07 -0.24 -0.04 2.34 2.49 3htuE1 LEU 130 H 0.07 0.34 -0.29 -0.55 8.37 7.94 3htuE1 LEU 130 HA -0.07 0.09 0.48 -0.75 4.35 4.09 3htuE1 LEU 130 HB2 -0.00 0.12 0.06 -0.04 1.64 1.78 3htuE1 LEU 130 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.49 3htuE1 LEU 130 HG 0.12 0.12 -0.03 -0.04 1.64 1.81 3htuE1 LEU 130 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 3htuE1 LEU 130 HD23 -0.27 -0.00 -0.10 -0.04 0.89 0.48 3htuE1 THR 131 H -0.13 0.23 -0.23 -0.55 8.28 7.59 3htuE1 THR 131 HA -0.14 0.28 0.90 -0.75 4.39 4.68 3htuE1 THR 131 HB -0.30 -0.17 0.14 -0.04 4.32 3.95 3htuE1 THR 131 HG23 -0.10 0.10 -0.08 -0.04 1.22 1.10 3htuE1 ASN 132 H -0.30 0.10 -0.03 -0.55 8.53 7.74 3htuE1 ASN 132 HA -0.42 0.19 0.86 -0.75 4.76 4.63 3htuE1 ASN 132 HB2 -1.42 0.14 0.05 -0.04 2.88 1.60 3htuE1 ASN 132 HB3 -0.71 -0.04 0.05 -0.04 2.79 2.05 3htuE1 ASN 132 HD21 -0.21 -0.02 -0.04 -0.04 7.03 6.72 3htuE1 ASN 132 HD22 -0.24 0.03 0.05 -0.04 7.74 7.54 3htuE1 GLY 133 H -0.09 0.08 0.01 -0.55 8.43 7.88 3htuE1 GLY 133 HA2 0.05 0.05 0.51 -0.51 4.01 4.11 3htuE1 GLY 133 HA3 0.05 0.08 0.40 -0.51 4.01 4.03 3htuE1 GLU 134 H 0.06 0.10 0.18 -0.55 8.60 8.40 3htuE1 GLU 134 HA -0.01 0.18 0.54 -0.75 4.29 4.24 3htuE1 GLU 134 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 3htuE1 GLU 134 HB3 0.03 0.05 0.12 -0.04 1.99 2.15 3htuE1 GLU 134 HG2 0.07 -0.08 0.22 -0.04 2.34 2.50 3htuE1 GLU 134 HG3 0.07 -0.00 0.13 -0.04 2.34 2.50 3htuE1 ASP 135 H 0.08 0.07 0.01 -0.55 8.40 8.02 3htuE1 ASP 135 HA 0.08 0.12 0.29 -0.75 4.63 4.36 3htuE1 ASP 135 HB2 0.37 0.04 0.04 -0.04 2.71 3.11 3htuE1 ASP 135 HB3 0.33 0.08 0.16 -0.04 2.70 3.23 3htuE1 THR 136 H -0.16 0.15 -0.87 -0.55 8.28 6.84 3htuE1 THR 136 HA -0.61 0.22 0.94 -0.75 4.39 4.18 3htuE1 THR 136 HB -0.23 0.09 -0.19 -0.04 4.32 3.95 3htuE1 THR 136 HG23 -1.01 0.00 0.06 -0.04 1.22 0.22 3htuE1 GLU 137 H -0.39 0.27 -0.02 -0.55 8.60 7.92 3htuE1 GLU 137 HA -2.05 0.08 0.24 -0.75 4.29 1.81 3htuE1 GLU 137 HB2 -0.38 -0.00 0.04 -0.04 2.09 1.70 3htuE1 GLU 137 HB3 -0.46 0.07 0.11 -0.04 1.99 1.67 3htuE1 GLU 137 HG2 -0.21 0.07 0.14 -0.04 2.34 2.29 3htuE1 GLU 137 HG3 -0.19 -0.02 -0.06 -0.04 2.34 2.02 3htuE1 ASP 138 H -0.30 0.06 -0.38 -0.55 8.40 7.23 3htuE1 ASP 138 HA -0.17 0.08 0.38 -0.75 4.63 4.17 3htuE1 ASP 138 HB2 -0.12 0.03 -0.06 -0.04 2.71 2.52 3htuE1 ASP 138 HB3 -0.08 -0.01 0.05 -0.04 2.70 2.61 3htuE1 GLU 139 H -0.48 0.46 -0.25 -0.55 8.60 7.78 3htuE1 GLU 139 HA -0.22 0.10 0.42 -0.75 4.29 3.83 3htuE1 GLU 139 HB2 -1.38 0.09 0.07 -0.04 2.09 0.83 3htuE1 GLU 139 HB3 -0.69 -0.12 0.09 -0.04 1.99 1.23 3htuE1 GLU 139 HG2 -0.49 -0.04 0.00 -0.04 2.34 1.77 3htuE1 GLU 139 HG3 -0.82 0.04 0.04 -0.04 2.34 1.56 3htuE1 GLU 140 H -0.08 0.12 0.16 -0.55 8.60 8.26 3htuE1 GLU 140 HA 0.05 0.15 0.33 -0.75 4.29 4.06 3htuE1 GLU 140 HB2 0.27 -0.06 0.12 -0.04 2.09 2.39 3htuE1 GLU 140 HB3 0.38 0.01 0.03 -0.04 1.99 2.37 3htuE1 GLU 140 HG2 0.04 0.03 0.09 -0.04 2.34 2.46 3htuE1 GLU 140 HG3 0.07 -0.02 0.06 -0.04 2.34 2.41 3htuE1 PHE 141 H -0.53 0.02 -0.40 -0.55 8.34 6.88 3htuE1 PHE 141 HA -0.45 0.15 0.50 -0.75 4.62 4.06 3htuE1 PHE 141 HB2 -0.31 -0.05 0.04 -0.04 3.15 2.79 3htuE1 PHE 141 HB3 0.09 -0.04 -0.03 -0.04 3.06 3.04 3htuE1 PHE 141 HD2 -0.03 -0.04 -0.24 -0.04 7.28 6.93 3htuE1 PHE 141 HE2 -0.21 0.13 -0.11 -0.04 7.38 7.15 3htuE1 PHE 141 HZ -0.68 0.04 -0.01 -0.04 7.32 6.63 3htuE1 HIS 142 H -0.33 0.32 -0.30 -0.55 8.41 7.55 3htuE1 HIS 142 HA -0.22 0.01 0.61 -0.75 4.63 4.27 3htuE1 HIS 142 HB2 -0.39 0.13 0.07 -0.04 3.26 3.02 3htuE1 HIS 142 HB3 -0.21 0.02 -0.01 -0.04 3.20 2.96 3htuE1 HIS 142 HD2 -0.29 0.01 -0.42 -0.04 6.97 6.23 3htuE1 HIS 142 HE1 -0.12 -0.06 0.00 -0.04 7.75 7.52 3htuE1 GLY 143 H -0.61 0.50 0.28 -0.55 8.43 8.05 3htuE1 GLY 143 HA2 -0.26 -0.03 0.33 -0.51 4.01 3.54 3htuE1 GLY 143 HA3 -0.16 0.10 0.55 -0.51 4.01 4.00 3htuE1 LEU 144 H -0.23 0.36 -0.38 -0.55 8.37 7.58 3htuE1 LEU 144 HA -0.22 0.01 0.42 -0.75 4.35 3.81 3htuE1 LEU 144 HB2 -0.30 0.28 0.13 -0.04 1.64 1.71 3htuE1 LEU 144 HB3 -0.34 -0.14 -0.09 -0.04 1.64 1.03 3htuE1 LEU 144 HG -0.74 0.15 -0.03 -0.04 1.64 0.97 3htuE1 LEU 144 HD13 -1.43 -0.03 -0.07 -0.04 0.93 -0.64 3htuE1 LEU 144 HD23 -0.57 -0.03 -0.02 -0.04 0.89 0.23 3htuE1 ASP 145 H -0.13 0.13 0.20 -0.55 8.40 8.05 3htuE1 ASP 145 HA -0.08 0.14 0.48 -0.75 4.63 4.41 3htuE1 ASP 145 HB2 -0.04 -0.04 0.13 -0.04 2.71 2.71 3htuE1 ASP 145 HB3 -0.05 0.16 0.17 -0.04 2.70 2.93 3htuE1 GLU 146 H -0.04 0.20 0.17 -0.55 8.60 8.38 3htuE1 GLU 146 HA -0.05 0.12 0.21 -0.75 4.29 3.82 3htuE1 GLU 146 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 3htuE1 GLU 146 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3htuE1 GLU 146 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.26 3htuE1 GLU 146 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.32 3htuE1 ALA 147 H -0.03 0.09 -0.23 -0.55 8.40 7.69 3htuE1 ALA 147 HA -0.02 0.11 0.46 -0.75 4.34 4.14 3htuE1 ALA 147 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 3htuE1 THR 148 H -0.06 0.17 -0.20 -0.55 8.28 7.64 3htuE1 THR 148 HA -0.02 0.10 0.62 -0.75 4.39 4.34 3htuE1 THR 148 HB -0.20 0.08 0.05 -0.04 4.32 4.21 3htuE1 THR 148 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.05 3htuE1 LEU 149 H -0.14 0.56 -0.13 -0.55 8.37 8.11 3htuE1 LEU 149 HA -0.17 0.05 0.41 -0.75 4.35 3.89 3htuE1 LEU 149 HB2 -0.16 0.10 -0.06 -0.04 1.64 1.48 3htuE1 LEU 149 HB3 -0.08 0.04 0.01 -0.04 1.64 1.56 3htuE1 LEU 149 HG -0.05 -0.05 -0.30 -0.04 1.64 1.20 3htuE1 LEU 149 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 3htuE1 LEU 149 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 3htuE1 LEU 150 H -0.04 0.63 -0.18 -0.55 8.37 8.23 3htuE1 LEU 150 HA -0.01 0.01 0.30 -0.75 4.35 3.89 3htuE1 LEU 150 HB2 -0.01 0.11 0.18 -0.04 1.64 1.87 3htuE1 LEU 150 HB3 -0.00 0.01 -0.12 -0.04 1.64 1.49 3htuE1 LEU 150 HG -0.00 -0.00 -0.03 -0.04 1.64 1.56 3htuE1 LEU 150 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3htuE1 LEU 150 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3htuE1 ARG 151 H -0.01 0.39 -0.37 -0.55 8.46 7.92 3htuE1 ARG 151 HA 0.02 0.02 0.41 -0.75 4.34 4.03 3htuE1 ARG 151 HB2 0.02 0.22 0.29 -0.04 1.90 2.39 3htuE1 ARG 151 HB3 0.06 -0.02 0.07 -0.04 1.80 1.88 3htuE1 ARG 151 HG2 0.02 -0.00 0.07 -0.04 1.67 1.72 3htuE1 ARG 151 HG3 0.04 0.00 0.06 -0.04 1.67 1.73 3htuE1 ARG 151 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.17 3htuE1 ARG 151 HD3 0.03 -0.03 0.06 -0.04 3.22 3.24 3htuE1 ALA 152 H 0.02 0.58 -0.14 -0.55 8.40 8.32 3htuE1 ALA 152 HA 0.11 0.03 0.47 -0.75 4.34 4.19 3htuE1 ALA 152 HB3 0.09 0.02 0.04 -0.04 1.41 1.53 3htuE1 LEU 153 H 0.01 0.68 -0.12 -0.55 8.37 8.40 3htuE1 LEU 153 HA 0.05 0.03 0.54 -0.75 4.35 4.22 3htuE1 LEU 153 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 3htuE1 LEU 153 HB3 -0.03 -0.06 -0.04 -0.04 1.64 1.47 3htuE1 LEU 153 HG 0.00 0.20 -0.07 -0.04 1.64 1.73 3htuE1 LEU 153 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 3htuE1 LEU 153 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.81 3htuE1 GLN 154 H 0.02 0.55 -0.24 -0.55 8.47 8.26 3htuE1 GLN 154 HA 0.01 0.02 0.51 -0.75 4.36 4.15 3htuE1 GLN 154 HB2 0.01 0.14 0.22 -0.04 2.15 2.48 3htuE1 GLN 154 HB3 0.01 -0.05 0.03 -0.04 2.02 1.96 3htuE1 GLN 154 HG2 0.01 -0.04 0.01 -0.04 2.40 2.33 3htuE1 GLN 154 HG3 0.01 0.08 -0.01 -0.04 2.39 2.43 3htuE1 GLN 154 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 3htuE1 GLN 154 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.60 3htuE1 ALA 155 H 0.03 0.50 -0.11 -0.55 8.40 8.27 3htuE1 ALA 155 HA -0.00 0.05 0.56 -0.75 4.34 4.19 3htuE1 ALA 155 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 3htuE1 LEU 156 H 0.03 0.48 -0.15 -0.55 8.37 8.19 3htuE1 LEU 156 HA -0.03 0.02 0.38 -0.75 4.35 3.97 3htuE1 LEU 156 HB2 0.07 0.16 0.20 -0.04 1.64 2.02 3htuE1 LEU 156 HB3 0.07 0.05 -0.10 -0.04 1.64 1.62 3htuE1 LEU 156 HG 0.09 -0.01 -0.14 -0.04 1.64 1.55 3htuE1 LEU 156 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 3htuE1 LEU 156 HD23 0.32 -0.01 -0.02 -0.04 0.89 1.13 3htuE1 GLN 157 H 0.01 0.38 -0.44 -0.55 8.47 7.88 3htuE1 GLN 157 HA 0.04 0.17 0.61 -0.75 4.36 4.42 3htuE1 GLN 157 HB2 0.02 -0.05 0.04 -0.04 2.15 2.11 3htuE1 GLN 157 HB3 0.01 0.10 0.18 -0.04 2.02 2.26 3htuE1 GLN 157 HG2 0.02 -0.02 -0.08 -0.04 2.40 2.29 3htuE1 GLN 157 HG3 0.04 0.11 0.19 -0.04 2.39 2.68 3htuE1 GLN 157 HE21 0.01 -0.01 0.07 -0.04 6.97 7.01 3htuE1 GLN 157 HE22 0.02 0.04 0.05 -0.04 7.69 7.75 3htuE1 GLN 158 H -0.02 0.41 -0.19 -0.55 8.47 8.13 3htuE1 GLN 158 HA -0.04 0.04 0.48 -0.75 4.36 4.08 3htuE1 GLN 158 HB2 -0.03 0.00 0.17 -0.04 2.15 2.25 3htuE1 GLN 158 HB3 -0.05 0.13 0.22 -0.04 2.02 2.28 3htuE1 GLN 158 HG2 -0.09 0.01 -0.16 -0.04 2.40 2.12 3htuE1 GLN 158 HG3 -0.06 -0.02 0.08 -0.04 2.39 2.35 3htuE1 GLN 158 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 3htuE1 GLN 158 HE22 -0.02 0.01 0.03 -0.04 7.69 7.68 3htuE1 GLU 159 H -0.09 0.35 -0.22 -0.55 8.60 8.09 3htuE1 GLU 159 HA -0.25 0.09 0.57 -0.75 4.29 3.94 3htuE1 GLU 159 HB2 -0.11 0.01 0.07 -0.04 2.09 2.01 3htuE1 GLU 159 HB3 -0.12 -0.02 0.15 -0.04 1.99 1.96 3htuE1 GLU 159 HG2 -0.09 -0.04 -0.00 -0.04 2.34 2.17 3htuE1 GLU 159 HG3 -0.07 0.35 0.09 -0.04 2.34 2.67 3htuE1 HIS 160 H -0.11 0.40 -0.79 -0.55 8.41 7.37 3htuE1 HIS 160 HA -0.07 0.14 0.33 -0.75 4.63 4.28 3htuE1 HIS 160 HB2 -0.04 0.12 0.18 -0.04 3.26 3.48 3htuE1 HIS 160 HB3 -0.10 -0.07 0.20 -0.04 3.20 3.18 3htuE1 HIS 160 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.81 3htuE1 HIS 160 HE1 -0.04 -0.05 0.05 -0.04 7.75 7.66 3htuE1 LYS 161 H 0.01 0.42 -0.18 -0.55 8.42 8.12 3htuE1 LYS 161 HA 0.18 0.08 0.72 -0.75 4.32 4.55 3htuE1 LYS 161 HB2 -0.17 0.07 0.08 -0.04 1.87 1.81 3htuE1 LYS 161 HB3 -0.45 -0.08 0.08 -0.04 1.79 1.30 3htuE1 LYS 161 HG2 -0.23 -0.02 0.00 -0.04 1.46 1.17 3htuE1 LYS 161 HG3 -0.13 0.19 -0.14 -0.04 1.46 1.33 3htuE1 LYS 161 HD2 -0.35 -0.03 -0.01 -0.04 1.69 1.26 3htuE1 LYS 161 HD3 -1.36 -0.05 -0.00 -0.04 1.68 0.23 3htuE1 LYS 161 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.85 3htuE1 LYS 161 HE3 -0.12 0.03 0.00 -0.04 2.99 2.86 3htuE1 ALA 162 H 0.13 0.29 -0.10 -0.55 8.40 8.17 3htuE1 ALA 162 HA 0.25 0.26 0.59 -0.75 4.34 4.68 3htuE1 ALA 162 HB3 -0.08 -0.02 -0.13 -0.04 1.41 1.14 3htuE1 GLU 163 H 0.10 0.57 0.24 -0.55 8.60 8.97 3htuE1 GLU 163 HA 0.06 0.13 0.63 -0.75 4.29 4.36 3htuE1 GLU 163 HB2 0.17 0.07 -0.03 -0.04 2.09 2.26 3htuE1 GLU 163 HB3 0.25 -0.07 0.05 -0.04 1.99 2.19 3htuE1 GLU 163 HG2 0.05 0.16 -0.29 -0.04 2.34 2.22 3htuE1 GLU 163 HG3 0.04 -0.01 0.06 -0.04 2.34 2.39 3htuE1 ILE 164 H 0.01 0.15 0.08 -0.55 8.25 7.95 3htuE1 ILE 164 HA -0.03 0.12 0.65 -0.75 4.18 4.17 3htuE1 ILE 164 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 3htuE1 ILE 164 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.39 3htuE1 ILE 164 HG13 -0.03 -0.04 -0.13 -0.04 1.21 0.97 3htuE1 ILE 164 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 3htuE1 ILE 164 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 3htuE1 ILE 165 H -0.00 0.88 0.32 -0.55 8.25 8.90 3htuE1 ILE 165 HA 0.01 0.19 0.88 -0.75 4.18 4.51 3htuE1 ILE 165 HB 0.01 -0.17 -0.05 -0.04 1.89 1.65 3htuE1 ILE 165 HG12 0.02 0.07 -0.20 -0.04 1.49 1.34 3htuE1 ILE 165 HG13 0.00 0.06 -0.28 -0.04 1.21 0.95 3htuE1 ILE 165 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 3htuE1 ILE 165 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.63 3htuE1 THR 166 H 0.01 0.29 0.10 -0.55 8.28 8.13 3htuE1 THR 166 HA 0.01 0.17 1.10 -0.75 4.39 4.91 3htuE1 THR 166 HB 0.01 0.01 -0.00 -0.04 4.32 4.29 3htuE1 THR 166 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.01 3htuE1 VAL 167 H 0.01 0.74 0.28 -0.55 8.24 8.72 3htuE1 VAL 167 HA 0.01 0.12 0.83 -0.75 4.13 4.33 3htuE1 VAL 167 HB 0.01 -0.07 -0.24 -0.04 2.12 1.78 3htuE1 VAL 167 HG13 0.01 0.11 -0.19 -0.04 0.97 0.85 3htuE1 VAL 167 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 3htuE1 SER 168 H 0.00 0.13 0.13 -0.55 8.46 8.17 3htuE1 SER 168 HA 0.00 -0.01 0.54 -0.75 4.49 4.27 3htuE1 SER 168 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 3htuE1 SER 168 HB3 0.00 0.01 0.16 -0.04 3.93 4.07 3htuE1 ASP 169 H -0.00 0.09 0.22 -0.55 8.40 8.16 3htuE1 ASP 169 HA -0.00 -0.02 0.35 -0.75 4.63 4.20 3htuE1 ASP 169 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.79 3htuE1 ASP 169 HB3 -0.00 -0.06 -0.12 -0.04 2.70 2.47 3htuE1 GLY 170 H 0.00 0.65 -0.17 -0.55 8.43 8.37 3htuE1 GLY 170 HA2 0.01 -0.04 0.18 -0.51 4.01 3.64 3htuE1 GLY 170 HA3 0.01 0.14 0.84 -0.51 4.01 4.48 3htuE1 ARG 171 H 0.03 0.16 0.27 -0.55 8.46 8.36 3htuE1 ARG 171 HA 0.02 0.33 1.19 -0.75 4.34 5.12 3htuE1 ARG 171 HB2 0.02 -0.11 0.11 -0.04 1.90 1.87 3htuE1 ARG 171 HB3 0.01 0.14 0.17 -0.04 1.80 2.08 3htuE1 ARG 171 HG2 0.01 0.08 -0.17 -0.04 1.67 1.55 3htuE1 ARG 171 HG3 0.01 -0.09 -0.14 -0.04 1.67 1.41 3htuE1 ARG 171 HD2 0.01 0.06 -0.03 -0.04 3.22 3.21 3htuE1 ARG 171 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3htuE1 GLY 172 H 0.02 0.79 0.45 -0.55 8.43 9.14 3htuE1 GLY 172 HA2 0.07 -0.07 0.82 -0.51 4.01 4.31 3htuE1 GLY 172 HA3 0.05 0.08 0.44 -0.51 4.01 4.06 3htuE1 VAL 173 H 0.07 0.63 0.37 -0.55 8.24 8.76 3htuE1 VAL 173 HA -0.07 0.21 0.87 -0.75 4.13 4.38 3htuE1 VAL 173 HB -0.09 -0.02 -0.27 -0.04 2.12 1.71 3htuE1 VAL 173 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 3htuE1 VAL 173 HG23 -0.49 0.02 -0.23 -0.04 0.95 0.20 3htuE1 LYS 174 H -0.12 0.60 0.30 -0.55 8.42 8.65 3htuE1 LYS 174 HA -0.09 0.31 0.98 -0.75 4.32 4.76 3htuE1 LYS 174 HB2 -0.08 -0.07 0.00 -0.04 1.87 1.68 3htuE1 LYS 174 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.64 3htuE1 LYS 174 HG2 -0.96 0.15 -0.33 -0.04 1.46 0.28 3htuE1 LYS 174 HG3 -0.25 0.03 -0.17 -0.04 1.46 1.03 3htuE1 LYS 174 HD2 -0.08 -0.07 -0.10 -0.04 1.69 1.39 3htuE1 LYS 174 HD3 -0.05 -0.04 -0.12 -0.04 1.68 1.42 3htuE1 LYS 174 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.82 3htuE1 LYS 174 HE3 -0.48 0.12 -0.11 -0.04 2.99 2.49 3htuE1 PHE 175 H 0.08 0.49 0.18 -0.55 8.34 8.53 3htuE1 PHE 175 HA 0.09 0.21 1.06 -0.75 4.62 5.22 3htuE1 PHE 175 HB2 0.08 -0.10 0.05 -0.04 3.15 3.13 3htuE1 PHE 175 HB3 0.17 0.09 0.11 -0.04 3.06 3.40 3htuE1 PHE 175 HD2 0.34 0.12 -0.07 -0.04 7.28 7.63 3htuE1 PHE 175 HE2 0.10 -0.04 -0.18 -0.04 7.38 7.22 3htuE1 PHE 175 HZ -0.04 -0.05 -0.17 -0.04 7.32 7.01 3htuE1 PHE 176 H 0.49 0.58 0.12 -0.55 8.34 8.98 3htuE1 PHE 176 HA 0.16 0.16 0.71 -0.75 4.62 4.89 3htuE1 PHE 176 HB2 0.13 0.18 0.04 -0.04 3.15 3.45 3htuE1 PHE 176 HB3 0.10 -0.03 0.03 -0.04 3.06 3.12 3htuE1 PHE 176 HD2 0.07 -0.01 -0.34 -0.04 7.28 6.95 3htuE1 PHE 176 HE2 0.01 -0.06 -0.22 -0.04 7.38 7.07 3htuE1 PHE 176 HZ 0.01 -0.05 -0.15 -0.04 7.32 7.08