============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 13 1.040 -14.784 46.024 9.842 -99.200 -91.000 TRP6 13 1.020 -14.563 47.738 8.245 -99.200 -91.000 PHE 18 1.000 -9.780 40.901 23.865 -99.200 -91.000 TYR 22 0.840 -18.433 29.369 19.171 -99.200 -91.000 TYR 31 0.840 -17.050 32.525 9.795 -99.200 -91.000 HIS 41 0.900 -9.686 40.037 13.878 -99.200 -91.000 TYR 43 0.840 -5.065 40.224 14.160 -99.200 -91.000 PHE 48 1.000 -8.667 36.690 17.045 -99.200 -91.000 TYR 50 0.840 1.418 38.003 21.200 -99.200 -91.000 PHE 57 1.000 -11.156 34.904 25.179 -99.200 -91.000 HIS 61 0.900 -11.604 20.852 16.681 -99.200 -91.000 PHE 64 1.000 -14.935 24.826 16.965 -99.200 -91.000 HIS 70 0.900 -19.353 34.168 27.311 -99.200 -91.000 TYR 75 0.840 -22.332 17.621 29.721 -99.200 -91.000 HIS 79 0.900 -12.162 6.173 23.682 -99.200 -91.000 PHE 82 1.000 -12.352 16.343 28.506 -99.200 -91.000 TYR 97 0.840 -5.506 21.711 20.199 -99.200 -91.000 TYR 100 0.840 -3.064 23.847 25.866 -99.200 -91.000 PHE 101 1.000 -11.069 22.323 27.830 -99.200 -91.000 PHE 107 1.000 -11.437 18.973 33.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6wA1 GLY 106 HA2 0.03 -0.05 0.20 -0.51 4.01 3.67 3d6wA1 GLY 106 HA3 0.04 -0.03 0.22 -0.51 4.01 3.74 3d6wA1 LYS 107 H 0.09 0.30 0.18 -0.55 8.42 8.44 3d6wA1 LYS 107 HA -0.03 0.09 0.69 -0.75 4.32 4.32 3d6wA1 LYS 107 HB2 0.15 0.03 -0.04 -0.04 1.87 1.97 3d6wA1 LYS 107 HB3 0.13 -0.01 0.01 -0.04 1.79 1.88 3d6wA1 LYS 107 HG2 0.04 -0.06 0.09 -0.04 1.46 1.49 3d6wA1 LYS 107 HG3 0.03 0.20 0.13 -0.04 1.46 1.78 3d6wA1 LYS 107 HD2 0.08 0.02 -0.12 -0.04 1.69 1.63 3d6wA1 LYS 107 HD3 0.13 -0.03 -0.03 -0.04 1.68 1.71 3d6wA1 LYS 107 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 3d6wA1 LYS 107 HE3 0.04 0.05 0.01 -0.04 2.99 3.04 3d6wA1 SER 108 H -0.27 0.02 0.20 -0.55 8.46 7.86 3d6wA1 SER 108 HA -0.88 0.22 0.94 -0.75 4.49 4.02 3d6wA1 SER 108 HB2 -0.17 -0.04 0.15 -0.04 3.95 3.86 3d6wA1 SER 108 HB3 -0.13 0.09 -0.25 -0.04 3.93 3.59 3d6wA1 VAL 109 H -0.41 0.08 0.21 -0.55 8.24 7.57 3d6wA1 VAL 109 HA -0.23 0.25 0.84 -0.75 4.13 4.23 3d6wA1 VAL 109 HB -0.03 0.01 -0.13 -0.04 2.12 1.92 3d6wA1 VAL 109 HG13 -0.09 -0.01 -0.31 -0.04 0.97 0.52 3d6wA1 VAL 109 HG23 -0.06 -0.02 -0.11 -0.04 0.95 0.72 3d6wA1 VAL 110 H 0.11 0.74 0.23 -0.55 8.24 8.77 3d6wA1 VAL 110 HA 0.23 0.13 0.75 -0.75 4.13 4.49 3d6wA1 VAL 110 HB 0.16 0.01 -0.08 -0.04 2.12 2.18 3d6wA1 VAL 110 HG13 0.24 0.02 -0.11 -0.04 0.97 1.07 3d6wA1 VAL 110 HG23 0.42 0.03 -0.19 -0.04 0.95 1.17 3d6wA1 THR 111 H 0.20 0.16 0.02 -0.55 8.28 8.11 3d6wA1 THR 111 HA 0.11 0.21 0.66 -0.75 4.39 4.62 3d6wA1 THR 111 HB -0.06 -0.03 0.09 -0.04 4.32 4.28 3d6wA1 THR 111 HG23 0.03 0.01 -0.28 -0.04 1.22 0.95 3d6wA1 LEU 112 H 0.14 0.58 0.18 -0.55 8.37 8.73 3d6wA1 LEU 112 HA 0.16 0.25 0.72 -0.75 4.35 4.73 3d6wA1 LEU 112 HB2 0.08 -0.06 -0.09 -0.04 1.64 1.54 3d6wA1 LEU 112 HB3 0.07 -0.08 -0.11 -0.04 1.64 1.48 3d6wA1 LEU 112 HG 0.07 0.07 -0.07 -0.04 1.64 1.66 3d6wA1 LEU 112 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 3d6wA1 LEU 112 HD23 0.10 -0.03 -0.33 -0.04 0.89 0.59 3d6wA1 LYS 113 H 0.10 0.59 0.33 -0.55 8.42 8.89 3d6wA1 LYS 113 HA -0.15 0.10 0.79 -0.75 4.32 4.30 3d6wA1 LYS 113 HB2 0.21 -0.02 0.08 -0.04 1.87 2.11 3d6wA1 LYS 113 HB3 0.01 -0.12 0.26 -0.04 1.79 1.89 3d6wA1 LYS 113 HG2 -0.15 -0.04 -0.18 -0.04 1.46 1.04 3d6wA1 LYS 113 HG3 -0.47 0.18 -0.01 -0.04 1.46 1.12 3d6wA1 LYS 113 HD2 0.13 -0.05 -0.03 -0.04 1.69 1.70 3d6wA1 LYS 113 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 3d6wA1 LYS 113 HE2 -0.12 0.00 -0.05 -0.04 2.99 2.78 3d6wA1 LYS 113 HE3 -0.31 0.09 -0.06 -0.04 2.99 2.67 3d6wA1 THR 114 H -0.24 0.54 0.38 -0.55 8.28 8.41 3d6wA1 THR 114 HA -0.07 0.20 0.87 -0.75 4.39 4.63 3d6wA1 THR 114 HB -0.09 -0.22 0.15 -0.04 4.32 4.12 3d6wA1 THR 114 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 3d6wA1 THR 115 H -0.08 0.12 0.15 -0.55 8.28 7.92 3d6wA1 THR 115 HA -0.11 0.09 0.31 -0.75 4.39 3.93 3d6wA1 THR 115 HB -0.06 0.04 0.05 -0.04 4.32 4.31 3d6wA1 THR 115 HG23 -0.04 0.01 0.07 -0.04 1.22 1.23 3d6wA1 ASP 116 H -0.13 -0.07 -0.09 -0.55 8.40 7.56 3d6wA1 ASP 116 HA -0.15 0.23 0.79 -0.75 4.63 4.74 3d6wA1 ASP 116 HB2 -0.08 0.02 -0.00 -0.04 2.71 2.61 3d6wA1 ASP 116 HB3 -0.07 0.01 -0.01 -0.04 2.70 2.58 3d6wA1 GLY 117 H -0.20 -0.07 -0.05 -0.55 8.43 7.57 3d6wA1 GLY 117 HA2 -0.34 0.22 0.77 -0.51 4.01 4.15 3d6wA1 GLY 117 HA3 -0.09 0.01 0.28 -0.51 4.01 3.70 3d6wA1 TRP 118 H 0.26 0.22 0.18 -0.55 7.97 8.08 3d6wA1 TRP 118 HA -0.02 0.20 1.02 -0.75 4.62 5.07 3d6wA1 TRP 118 HB2 -0.02 -0.04 0.03 -0.04 3.23 3.15 3d6wA1 TRP 118 HB3 -0.02 0.01 -0.15 -0.04 3.23 3.03 3d6wA1 TRP 118 HD1 -0.07 0.04 -0.44 -0.04 7.22 6.71 3d6wA1 TRP 118 HE1 -0.09 -0.02 -0.07 -0.04 10.20 9.98 3d6wA1 TRP 118 HE3 -0.02 -0.04 -0.00 -0.04 7.59 7.48 3d6wA1 TRP 118 HZ2 -0.05 -0.01 -0.05 -0.04 7.44 7.29 3d6wA1 TRP 118 HZ3 -0.02 0.00 -0.01 -0.04 7.13 7.06 3d6wA1 TRP 118 HH2 -0.03 -0.00 -0.03 -0.04 7.19 7.09 3d6wA1 ILE 119 H 0.20 0.63 0.20 -0.55 8.25 8.73 3d6wA1 ILE 119 HA 0.09 0.22 0.85 -0.75 4.18 4.59 3d6wA1 ILE 119 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 3d6wA1 ILE 119 HG12 0.05 0.11 -0.42 -0.04 1.49 1.20 3d6wA1 ILE 119 HG13 0.04 -0.07 -0.30 -0.04 1.21 0.83 3d6wA1 ILE 119 HG23 0.04 0.02 -0.15 -0.04 0.93 0.80 3d6wA1 ILE 119 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 3d6wA1 PRO 120 HA 0.06 0.11 0.61 -0.51 4.44 4.71 3d6wA1 PRO 120 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 3d6wA1 PRO 120 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 3d6wA1 PRO 120 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 3d6wA1 PRO 120 HG3 0.03 0.02 -0.00 -0.04 2.03 2.04 3d6wA1 PRO 120 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 3d6wA1 PRO 120 HD3 0.09 0.26 0.12 -0.04 3.65 4.09 3d6wA1 VAL 121 H 0.06 0.61 0.29 -0.55 8.24 8.65 3d6wA1 VAL 121 HA 0.04 0.16 0.77 -0.75 4.13 4.35 3d6wA1 VAL 121 HB 0.08 -0.01 0.06 -0.04 2.12 2.21 3d6wA1 VAL 121 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 3d6wA1 VAL 121 HG23 0.05 0.04 -0.22 -0.04 0.95 0.78 3d6wA1 PRO 122 HA -0.07 0.33 0.83 -0.51 4.44 5.03 3d6wA1 PRO 122 HB2 0.08 -0.15 0.00 -0.04 2.28 2.17 3d6wA1 PRO 122 HB3 0.01 0.11 0.16 -0.04 2.02 2.26 3d6wA1 PRO 122 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 3d6wA1 PRO 122 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3d6wA1 PRO 122 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 3d6wA1 PRO 122 HD3 0.03 0.21 0.14 -0.04 3.65 3.99 3d6wA1 PHE 123 H -0.07 0.48 0.16 -0.55 8.34 8.36 3d6wA1 PHE 123 HA 0.13 0.06 0.28 -0.75 4.62 4.34 3d6wA1 PHE 123 HB2 0.15 -0.00 0.10 -0.04 3.15 3.37 3d6wA1 PHE 123 HB3 0.36 0.04 -0.02 -0.04 3.06 3.40 3d6wA1 PHE 123 HD2 0.05 -0.00 -0.09 -0.04 7.28 7.20 3d6wA1 PHE 123 HE2 0.03 0.08 -0.25 -0.04 7.38 7.20 3d6wA1 PHE 123 HZ 0.03 -0.00 -0.22 -0.04 7.32 7.08 3d6wA1 SER 124 H 0.22 0.05 -0.30 -0.55 8.46 7.88 3d6wA1 SER 124 HA 0.20 0.11 0.30 -0.75 4.49 4.34 3d6wA1 SER 124 HB2 0.09 0.06 0.06 -0.04 3.95 4.11 3d6wA1 SER 124 HB3 0.12 -0.03 0.07 -0.04 3.93 4.04 3d6wA1 LYS 125 H 0.18 0.37 -0.44 -0.55 8.42 7.97 3d6wA1 LYS 125 HA 0.17 0.18 0.75 -0.75 4.32 4.67 3d6wA1 LYS 125 HB2 0.08 0.10 0.05 -0.04 1.87 2.06 3d6wA1 LYS 125 HB3 0.05 -0.17 0.18 -0.04 1.79 1.81 3d6wA1 LYS 125 HG2 0.10 -0.06 -0.17 -0.04 1.46 1.28 3d6wA1 LYS 125 HG3 0.07 -0.01 0.04 -0.04 1.46 1.51 3d6wA1 LYS 125 HD2 0.07 -0.01 0.05 -0.04 1.69 1.76 3d6wA1 LYS 125 HD3 0.07 0.03 -0.03 -0.04 1.68 1.70 3d6wA1 LYS 125 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 3d6wA1 LYS 125 HE3 0.04 -0.00 0.04 -0.04 2.99 3.03 3d6wA1 VAL 126 H 0.22 0.38 -0.29 -0.55 8.24 8.00 3d6wA1 VAL 126 HA -0.02 0.13 0.53 -0.75 4.13 4.02 3d6wA1 VAL 126 HB 0.36 0.07 -0.00 -0.04 2.12 2.50 3d6wA1 VAL 126 HG13 -0.00 -0.00 -0.33 -0.04 0.97 0.60 3d6wA1 VAL 126 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.86 3d6wA1 TYR 128 HA 0.12 -0.02 0.37 -0.75 4.56 4.27 3d6wA1 TYR 128 HB2 0.16 0.06 0.14 -0.04 3.06 3.38 3d6wA1 TYR 128 HB3 0.07 -0.09 0.14 -0.04 2.98 3.06 3d6wA1 TYR 128 HD2 0.13 0.04 -0.20 -0.04 7.15 7.08 3d6wA1 TYR 128 HE2 0.09 -0.02 -0.10 -0.04 6.85 6.78 3d6wA1 LEU 129 H 0.24 0.65 0.40 -0.55 8.37 9.11 3d6wA1 LEU 129 HA -0.07 0.29 1.03 -0.75 4.35 4.84 3d6wA1 LEU 129 HB2 -0.09 -0.14 0.08 -0.04 1.64 1.44 3d6wA1 LEU 129 HB3 -0.18 -0.04 -0.03 -0.04 1.64 1.35 3d6wA1 LEU 129 HG -0.34 0.07 -0.05 -0.04 1.64 1.28 3d6wA1 LEU 129 HD13 -0.24 -0.01 -0.30 -0.04 0.93 0.35 3d6wA1 LEU 129 HD23 -1.24 -0.03 -0.16 -0.04 0.89 -0.58 3d6wA1 GLU 130 H 0.04 0.68 0.35 -0.55 8.60 9.13 3d6wA1 GLU 130 HA -0.34 0.35 1.18 -0.75 4.29 4.73 3d6wA1 GLU 130 HB2 0.11 0.03 -0.07 -0.04 2.09 2.11 3d6wA1 GLU 130 HB3 0.08 -0.04 0.10 -0.04 1.99 2.08 3d6wA1 GLU 130 HG2 -0.19 -0.06 -0.54 -0.04 2.34 1.51 3d6wA1 GLU 130 HG3 -0.99 0.09 0.04 -0.04 2.34 1.44 3d6wA1 ALA 131 H -0.23 0.64 0.30 -0.55 8.40 8.56 3d6wA1 ALA 131 HA 0.02 0.28 0.93 -0.75 4.34 4.82 3d6wA1 ALA 131 HB3 -0.01 -0.05 0.15 -0.04 1.41 1.45 3d6wA1 LYS 132 H 0.11 0.70 0.29 -0.55 8.42 8.97 3d6wA1 LYS 132 HA 0.02 0.03 0.75 -0.75 4.32 4.37 3d6wA1 LYS 132 HB2 -0.04 0.08 -0.37 -0.04 1.87 1.50 3d6wA1 LYS 132 HB3 0.14 0.05 -0.06 -0.04 1.79 1.87 3d6wA1 LYS 132 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 3d6wA1 LYS 132 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 3d6wA1 LYS 132 HD2 -0.24 0.03 -0.09 -0.04 1.69 1.35 3d6wA1 LYS 132 HD3 -0.27 0.00 -0.11 -0.04 1.68 1.25 3d6wA1 LYS 132 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 3d6wA1 LYS 132 HE3 -0.09 0.02 -0.04 -0.04 2.99 2.84 3d6wA1 ASP 133 H 0.04 0.16 0.14 -0.55 8.40 8.20 3d6wA1 ASP 133 HA 0.05 0.03 0.35 -0.75 4.63 4.31 3d6wA1 ASP 133 HB2 0.15 0.15 -0.18 -0.04 2.71 2.78 3d6wA1 ASP 133 HB3 0.07 0.03 0.18 -0.04 2.70 2.94 3d6wA1 LYS 134 H 0.05 -0.00 -0.32 -0.55 8.42 7.59 3d6wA1 LYS 134 HA 0.03 -0.05 0.21 -0.75 4.32 3.77 3d6wA1 LYS 134 HB2 0.03 0.22 0.02 -0.04 1.87 2.10 3d6wA1 LYS 134 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 3d6wA1 LYS 134 HG2 0.03 -0.09 -0.09 -0.04 1.46 1.27 3d6wA1 LYS 134 HG3 0.03 0.03 -0.17 -0.04 1.46 1.31 3d6wA1 LYS 134 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3d6wA1 LYS 134 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 3d6wA1 LYS 134 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 3d6wA1 LYS 134 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 3d6wA1 LYS 135 H 0.06 0.46 -0.24 -0.55 8.42 8.16 3d6wA1 LYS 135 HA -0.02 0.17 0.89 -0.75 4.32 4.60 3d6wA1 LYS 135 HB2 -0.16 0.07 -0.04 -0.04 1.87 1.71 3d6wA1 LYS 135 HB3 -0.30 0.00 0.03 -0.04 1.79 1.48 3d6wA1 LYS 135 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.33 3d6wA1 LYS 135 HG3 -0.01 0.01 -0.36 -0.04 1.46 1.06 3d6wA1 LYS 135 HD2 -0.11 -0.04 -0.04 -0.04 1.69 1.46 3d6wA1 LYS 135 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 3d6wA1 LYS 135 HE2 0.09 0.22 -0.02 -0.04 2.99 3.24 3d6wA1 LYS 135 HE3 0.20 -0.05 -0.05 -0.04 2.99 3.05 3d6wA1 THR 136 H -0.04 0.31 0.22 -0.55 8.28 8.22 3d6wA1 THR 136 HA 0.03 0.20 1.01 -0.75 4.39 4.88 3d6wA1 THR 136 HB 0.16 0.10 0.16 -0.04 4.32 4.70 3d6wA1 THR 136 HG23 0.05 -0.03 -0.31 -0.04 1.22 0.89 3d6wA1 TYR 137 H 0.14 0.77 0.34 -0.55 8.29 8.99 3d6wA1 TYR 137 HA 0.00 0.27 0.99 -0.75 4.56 5.06 3d6wA1 TYR 137 HB2 -0.02 0.01 0.20 -0.04 3.06 3.21 3d6wA1 TYR 137 HB3 -0.03 0.01 -0.04 -0.04 2.98 2.88 3d6wA1 TYR 137 HD2 -0.01 0.07 -0.09 -0.04 7.15 7.07 3d6wA1 TYR 137 HE2 -0.00 0.07 -0.11 -0.04 6.85 6.77 3d6wA1 VAL 138 H 0.02 0.66 0.29 -0.55 8.24 8.66 3d6wA1 VAL 138 HA -0.14 0.16 0.89 -0.75 4.13 4.29 3d6wA1 VAL 138 HB 0.01 -0.05 0.03 -0.04 2.12 2.06 3d6wA1 VAL 138 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.66 3d6wA1 VAL 138 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.63 3d6wA1 ASN 139 H -0.27 0.72 0.28 -0.55 8.53 8.71 3d6wA1 ASN 139 HA -0.16 0.03 0.92 -0.75 4.76 4.79 3d6wA1 ASN 139 HB2 -1.22 0.18 0.20 -0.04 2.88 2.00 3d6wA1 ASN 139 HB3 -0.61 0.03 0.03 -0.04 2.79 2.20 3d6wA1 ASN 139 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.83 3d6wA1 ASN 139 HD22 -0.12 0.07 -0.05 -0.04 7.74 7.59 3d6wA1 ALA 140 H -0.08 0.55 0.34 -0.55 8.40 8.66 3d6wA1 ALA 140 HA -0.09 0.29 0.91 -0.75 4.34 4.69 3d6wA1 ALA 140 HB3 -0.01 -0.05 0.01 -0.04 1.41 1.33 3d6wA1 GLU 141 H -0.04 0.32 0.29 -0.55 8.60 8.63 3d6wA1 GLU 141 HA -0.04 0.09 0.21 -0.75 4.29 3.79 3d6wA1 GLU 141 HB2 0.02 -0.11 0.17 -0.04 2.09 2.14 3d6wA1 GLU 141 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 3d6wA1 GLU 141 HG2 0.01 0.02 0.07 -0.04 2.34 2.41 3d6wA1 GLU 141 HG3 -0.05 0.23 0.23 -0.04 2.34 2.71 3d6wA1 GLU 142 H 0.00 -0.04 -0.15 -0.55 8.60 7.87 3d6wA1 GLU 142 HA 0.01 0.22 0.86 -0.75 4.29 4.62 3d6wA1 GLU 142 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.03 3d6wA1 GLU 142 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3d6wA1 GLU 142 HG2 0.01 0.06 -0.04 -0.04 2.34 2.34 3d6wA1 GLU 142 HG3 0.02 -0.04 -0.13 -0.04 2.34 2.15 3d6wA1 LEU 143 H -0.01 0.12 -0.12 -0.55 8.37 7.81 3d6wA1 LEU 143 HA -0.00 0.12 0.28 -0.75 4.35 3.99 3d6wA1 LEU 143 HB2 0.01 -0.04 0.21 -0.04 1.64 1.78 3d6wA1 LEU 143 HB3 0.01 0.15 -0.05 -0.04 1.64 1.71 3d6wA1 LEU 143 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 3d6wA1 LEU 143 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 3d6wA1 LEU 143 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 3d6wA1 THR 144 H 0.01 0.20 0.21 -0.55 8.28 8.15 3d6wA1 THR 144 HA -0.00 0.37 1.04 -0.75 4.39 5.05 3d6wA1 THR 144 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 3d6wA1 THR 144 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 3d6wA1 GLY 145 H 0.07 0.52 0.34 -0.55 8.43 8.81 3d6wA1 GLY 145 HA2 0.06 0.17 0.73 -0.51 4.01 4.45 3d6wA1 GLY 145 HA3 0.04 -0.03 0.23 -0.51 4.01 3.74 3d6wA1 THR 146 H 0.00 0.34 0.39 -0.55 8.28 8.46 3d6wA1 THR 146 HA -0.22 0.34 0.78 -0.75 4.39 4.54 3d6wA1 THR 146 HB -0.08 0.06 0.21 -0.04 4.32 4.47 3d6wA1 THR 146 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 3d6wA1 HIS 147 H 0.02 0.64 0.43 -0.55 8.41 8.95 3d6wA1 HIS 147 HA 0.02 0.17 0.78 -0.75 4.63 4.84 3d6wA1 HIS 147 HB2 0.12 0.04 -0.09 -0.04 3.26 3.29 3d6wA1 HIS 147 HB3 0.27 0.03 -0.01 -0.04 3.20 3.45 3d6wA1 HIS 147 HD2 0.10 0.19 -0.00 -0.04 6.97 7.21 3d6wA1 HIS 147 HE1 -1.95 0.02 0.03 -0.04 7.75 5.80 3d6wA1 LYS 148 H -0.50 0.16 0.16 -0.55 8.42 7.68 3d6wA1 LYS 148 HA 0.03 0.15 0.56 -0.75 4.32 4.30 3d6wA1 LYS 148 HB2 0.01 0.01 0.10 -0.04 1.87 1.96 3d6wA1 LYS 148 HB3 -0.08 0.02 0.09 -0.04 1.79 1.78 3d6wA1 LYS 148 HG2 -0.47 -0.00 0.10 -0.04 1.46 1.04 3d6wA1 LYS 148 HG3 -0.19 -0.01 -0.08 -0.04 1.46 1.13 3d6wA1 LYS 148 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 3d6wA1 LYS 148 HD3 -0.12 0.02 0.01 -0.04 1.68 1.55 3d6wA1 LYS 148 HE2 -0.21 0.00 -0.00 -0.04 2.99 2.73 3d6wA1 LYS 148 HE3 0.16 -0.02 -0.03 -0.04 2.99 3.06 3d6wA1 TYR 149 H 0.64 0.02 -0.14 -0.55 8.29 8.26 3d6wA1 TYR 149 HA -0.00 0.09 0.56 -0.75 4.56 4.46 3d6wA1 TYR 149 HB2 -0.81 0.02 -0.03 -0.04 3.06 2.20 3d6wA1 TYR 149 HB3 -0.38 -0.05 0.00 -0.04 2.98 2.51 3d6wA1 TYR 149 HD2 -0.51 0.03 -0.13 -0.04 7.15 6.49 3d6wA1 TYR 149 HE2 -0.07 0.04 -0.04 -0.04 6.85 6.74 3d6wA1 SER 150 H 0.09 0.04 0.18 -0.55 8.46 8.22 3d6wA1 SER 150 HA 0.14 0.23 0.42 -0.75 4.49 4.52 3d6wA1 SER 150 HB2 0.07 0.01 0.15 -0.04 3.95 4.13 3d6wA1 SER 150 HB3 0.06 0.16 0.11 -0.04 3.93 4.22 3d6wA1 LEU 151 H 0.11 0.22 0.11 -0.55 8.37 8.27 3d6wA1 LEU 151 HA 0.22 0.13 0.36 -0.75 4.35 4.31 3d6wA1 LEU 151 HB2 0.08 0.01 0.05 -0.04 1.64 1.73 3d6wA1 LEU 151 HB3 0.09 0.06 -0.10 -0.04 1.64 1.65 3d6wA1 LEU 151 HG 0.05 -0.01 -0.06 -0.04 1.64 1.58 3d6wA1 LEU 151 HD13 0.00 0.07 -0.35 -0.04 0.93 0.61 3d6wA1 LEU 151 HD23 0.04 0.01 -0.26 -0.04 0.89 0.63 3d6wA1 GLN 152 H 0.08 0.04 -0.17 -0.55 8.47 7.86 3d6wA1 GLN 152 HA 0.07 0.16 0.46 -0.75 4.36 4.30 3d6wA1 GLN 152 HB2 0.05 0.02 0.07 -0.04 2.15 2.24 3d6wA1 GLN 152 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 3d6wA1 GLN 152 HG2 0.02 0.03 -0.13 -0.04 2.40 2.28 3d6wA1 GLN 152 HG3 0.04 0.04 0.01 -0.04 2.39 2.43 3d6wA1 GLN 152 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 3d6wA1 GLN 152 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 3d6wA1 GLU 153 H 0.01 -0.02 -0.25 -0.55 8.60 7.79 3d6wA1 GLU 153 HA -0.08 0.12 0.46 -0.75 4.29 4.03 3d6wA1 GLU 153 HB2 -0.16 -0.06 0.13 -0.04 2.09 1.96 3d6wA1 GLU 153 HB3 -0.50 0.07 -0.02 -0.04 1.99 1.50 3d6wA1 GLU 153 HG2 -0.25 0.09 0.03 -0.04 2.34 2.16 3d6wA1 GLU 153 HG3 -0.11 -0.07 0.01 -0.04 2.34 2.14 3d6wA1 PHE 154 H 0.10 0.53 -0.17 -0.55 8.34 8.25 3d6wA1 PHE 154 HA -0.04 0.02 0.41 -0.75 4.62 4.26 3d6wA1 PHE 154 HB2 -0.02 0.02 0.01 -0.04 3.15 3.11 3d6wA1 PHE 154 HB3 -0.11 0.03 -0.14 -0.04 3.06 2.79 3d6wA1 PHE 154 HD2 -0.11 0.05 -0.22 -0.04 7.28 6.96 3d6wA1 PHE 154 HE2 -0.17 0.04 -0.13 -0.04 7.38 7.08 3d6wA1 PHE 154 HZ -1.05 -0.02 -0.09 -0.04 7.32 6.12 3d6wA1 GLU 155 H 0.13 0.40 -0.43 -0.55 8.60 8.15 3d6wA1 GLU 155 HA 0.09 0.03 0.36 -0.75 4.29 4.01 3d6wA1 GLU 155 HB2 0.10 0.15 0.13 -0.04 2.09 2.43 3d6wA1 GLU 155 HB3 0.11 -0.01 -0.05 -0.04 1.99 2.00 3d6wA1 GLU 155 HG2 0.14 -0.07 -0.00 -0.04 2.34 2.37 3d6wA1 GLU 155 HG3 0.12 0.18 0.03 -0.04 2.34 2.62 3d6wA1 TYR 156 H 0.15 0.27 -0.31 -0.55 8.29 7.84 3d6wA1 TYR 156 HA 0.00 0.06 0.59 -0.75 4.56 4.46 3d6wA1 TYR 156 HB2 -0.03 -0.07 0.09 -0.04 3.06 3.01 3d6wA1 TYR 156 HB3 -0.08 0.14 0.18 -0.04 2.98 3.18 3d6wA1 TYR 156 HD2 -0.05 0.00 -0.06 -0.04 7.15 7.00 3d6wA1 TYR 156 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.72 3d6wA1 LEU 157 H 0.02 0.22 -0.16 -0.55 8.37 7.89 3d6wA1 LEU 157 HA -0.26 0.13 0.33 -0.75 4.35 3.80 3d6wA1 LEU 157 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 3d6wA1 LEU 157 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.62 3d6wA1 LEU 157 HG -0.02 0.05 0.00 -0.04 1.64 1.64 3d6wA1 LEU 157 HD13 0.11 -0.01 -0.24 -0.04 0.93 0.75 3d6wA1 LEU 157 HD23 -0.15 -0.02 -0.14 -0.04 0.89 0.54 3d6wA1 LEU 158 H -0.10 0.48 -0.09 -0.55 8.37 8.11 3d6wA1 LEU 158 HA -0.56 0.06 0.46 -0.75 4.35 3.55 3d6wA1 LEU 158 HB2 -0.21 0.06 -0.03 -0.04 1.64 1.43 3d6wA1 LEU 158 HB3 -0.79 -0.00 -0.06 -0.04 1.64 0.74 3d6wA1 LEU 158 HG -0.12 -0.05 -0.04 -0.04 1.64 1.39 3d6wA1 LEU 158 HD13 -0.55 -0.02 -0.21 -0.04 0.93 0.11 3d6wA1 LEU 158 HD23 -1.29 -0.00 -0.13 -0.04 0.89 -0.57 3d6wA1 PRO 159 HA 0.04 0.09 0.50 -0.51 4.44 4.55 3d6wA1 PRO 159 HB2 0.15 -0.10 0.06 -0.04 2.28 2.35 3d6wA1 PRO 159 HB3 0.12 0.07 0.13 -0.04 2.02 2.31 3d6wA1 PRO 159 HG2 0.36 -0.01 0.09 -0.04 2.03 2.43 3d6wA1 PRO 159 HG3 0.30 0.08 0.11 -0.04 2.03 2.48 3d6wA1 PRO 159 HD2 -0.37 0.05 0.17 -0.04 3.68 3.49 3d6wA1 PRO 159 HD3 -0.20 0.24 0.23 -0.04 3.65 3.88 3d6wA1 LYS 160 H 0.04 0.16 0.23 -0.55 8.42 8.29 3d6wA1 LYS 160 HA 0.09 0.22 0.32 -0.75 4.32 4.19 3d6wA1 LYS 160 HB2 0.05 0.02 0.16 -0.04 1.87 2.07 3d6wA1 LYS 160 HB3 0.03 0.09 0.17 -0.04 1.79 2.04 3d6wA1 LYS 160 HG2 0.02 -0.10 0.05 -0.04 1.46 1.39 3d6wA1 LYS 160 HG3 0.02 0.03 -0.11 -0.04 1.46 1.36 3d6wA1 LYS 160 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 3d6wA1 LYS 160 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 3d6wA1 LYS 160 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3d6wA1 LYS 160 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3d6wA1 ASP 161 H 0.05 -0.03 -0.31 -0.55 8.40 7.56 3d6wA1 ASP 161 HA -0.01 0.18 0.54 -0.75 4.63 4.59 3d6wA1 ASP 161 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 3d6wA1 ASP 161 HB3 0.01 -0.03 0.06 -0.04 2.70 2.69 3d6wA1 SER 162 H 0.05 0.28 -0.28 -0.55 8.46 7.96 3d6wA1 SER 162 HA -0.14 0.17 0.87 -0.75 4.49 4.63 3d6wA1 SER 162 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 3d6wA1 SER 162 HB3 -0.65 0.01 -0.11 -0.04 3.93 3.13 3d6wA1 PHE 163 H 0.16 0.38 0.12 -0.55 8.34 8.45 3d6wA1 PHE 163 HA 0.04 0.35 0.89 -0.75 4.62 5.15 3d6wA1 PHE 163 HB2 -0.02 0.09 -0.09 -0.04 3.15 3.09 3d6wA1 PHE 163 HB3 0.01 -0.07 -0.16 -0.04 3.06 2.80 3d6wA1 PHE 163 HD2 -0.04 0.04 -0.21 -0.04 7.28 7.03 3d6wA1 PHE 163 HE2 -0.03 0.00 -0.16 -0.04 7.38 7.15 3d6wA1 PHE 163 HZ 0.04 0.26 -0.01 -0.04 7.32 7.56 3d6wA1 ILE 164 H 0.20 0.59 0.26 -0.55 8.25 8.75 3d6wA1 ILE 164 HA 0.21 0.12 0.61 -0.75 4.18 4.36 3d6wA1 ILE 164 HB 0.04 0.13 -0.17 -0.04 1.89 1.86 3d6wA1 ILE 164 HG12 0.38 0.08 -0.34 -0.04 1.49 1.56 3d6wA1 ILE 164 HG13 0.21 -0.03 0.04 -0.04 1.21 1.39 3d6wA1 ILE 164 HG23 0.26 -0.02 -0.11 -0.04 0.93 1.02 3d6wA1 ILE 164 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.47 3d6wA1 ARG 165 H 0.27 0.18 0.07 -0.55 8.46 8.44 3d6wA1 ARG 165 HA 0.14 0.15 0.93 -0.75 4.34 4.80 3d6wA1 ARG 165 HB2 0.18 0.02 0.13 -0.04 1.90 2.19 3d6wA1 ARG 165 HB3 0.30 -0.00 0.13 -0.04 1.80 2.19 3d6wA1 ARG 165 HG2 0.17 -0.06 -0.08 -0.04 1.67 1.67 3d6wA1 ARG 165 HG3 -0.30 -0.09 -0.11 -0.04 1.67 1.13 3d6wA1 ARG 165 HD2 0.05 0.19 -0.04 -0.04 3.22 3.37 3d6wA1 ARG 165 HD3 0.10 -0.01 -0.08 -0.04 3.22 3.19 3d6wA1 CYS 166 H 0.05 0.44 0.35 -0.55 8.50 8.79 3d6wA1 CYS 166 HA 0.22 0.19 0.87 -0.75 4.58 5.10 3d6wA1 CYS 166 HB2 -0.20 -0.08 0.11 -0.04 2.97 2.76 3d6wA1 CYS 166 HB3 0.19 0.08 -0.15 -0.04 2.97 3.06 3d6wA1 HIS 167 H -0.41 0.46 0.22 -0.55 8.41 8.13 3d6wA1 HIS 167 HA -0.20 -0.06 0.69 -0.75 4.63 4.31 3d6wA1 HIS 167 HB2 -0.02 0.40 -0.24 -0.04 3.26 3.36 3d6wA1 HIS 167 HB3 0.23 -0.05 0.06 -0.04 3.20 3.40 3d6wA1 HIS 167 HD2 0.00 0.02 -0.12 -0.04 6.97 6.84 3d6wA1 HIS 167 HE1 0.12 0.07 0.03 -0.04 7.75 7.92 3d6wA1 ARG 168 H -0.20 0.14 0.17 -0.55 8.46 8.03 3d6wA1 ARG 168 HA 0.07 0.11 0.42 -0.75 4.34 4.18 3d6wA1 ARG 168 HB2 0.09 0.05 0.12 -0.04 1.90 2.12 3d6wA1 ARG 168 HB3 0.12 -0.00 0.14 -0.04 1.80 2.01 3d6wA1 ARG 168 HG2 -0.08 -0.07 0.09 -0.04 1.67 1.57 3d6wA1 ARG 168 HG3 0.14 0.07 -0.16 -0.04 1.67 1.67 3d6wA1 ARG 168 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 3d6wA1 ARG 168 HD3 0.02 -0.01 0.02 -0.04 3.22 3.22 3d6wA1 SER 169 H 0.66 -0.03 -0.41 -0.55 8.46 8.13 3d6wA1 SER 169 HA -0.04 0.16 0.91 -0.75 4.49 4.77 3d6wA1 SER 169 HB2 0.08 -0.07 0.08 -0.04 3.95 4.00 3d6wA1 SER 169 HB3 -0.45 0.13 0.21 -0.04 3.93 3.78 3d6wA1 PHE 170 H 0.16 0.35 -0.05 -0.55 8.34 8.24 3d6wA1 PHE 170 HA 0.04 0.41 1.18 -0.75 4.62 5.49 3d6wA1 PHE 170 HB2 -0.07 -0.11 0.05 -0.04 3.15 2.98 3d6wA1 PHE 170 HB3 -0.03 0.09 -0.10 -0.04 3.06 2.98 3d6wA1 PHE 170 HD2 -0.36 -0.04 -0.06 -0.04 7.28 6.78 3d6wA1 PHE 170 HE2 -0.33 -0.01 -0.02 -0.04 7.38 6.98 3d6wA1 PHE 170 HZ -0.16 -0.00 0.01 -0.04 7.32 7.12 3d6wA1 ILE 171 H 0.15 0.50 0.27 -0.55 8.25 8.62 3d6wA1 ILE 171 HA 0.17 0.17 0.78 -0.75 4.18 4.55 3d6wA1 ILE 171 HB 0.06 -0.04 0.04 -0.04 1.89 1.91 3d6wA1 ILE 171 HG12 0.13 -0.00 -0.06 -0.04 1.49 1.52 3d6wA1 ILE 171 HG13 0.09 -0.10 -0.26 -0.04 1.21 0.90 3d6wA1 ILE 171 HG23 0.21 0.01 -0.37 -0.04 0.93 0.74 3d6wA1 ILE 171 HD13 0.08 0.05 -0.13 -0.04 0.88 0.84 3d6wA1 VAL 172 H 0.21 0.59 0.20 -0.55 8.24 8.69 3d6wA1 VAL 172 HA 0.24 0.19 0.98 -0.75 4.13 4.78 3d6wA1 VAL 172 HB 0.09 -0.07 -0.09 -0.04 2.12 2.01 3d6wA1 VAL 172 HG13 0.21 0.03 -0.13 -0.04 0.97 1.04 3d6wA1 VAL 172 HG23 0.08 0.04 -0.12 -0.04 0.95 0.91 3d6wA1 ASN 173 H 0.14 0.28 0.21 -0.55 8.53 8.61 3d6wA1 ASN 173 HA -0.47 0.26 0.87 -0.75 4.76 4.66 3d6wA1 ASN 173 HB2 -0.07 0.10 0.19 -0.04 2.88 3.06 3d6wA1 ASN 173 HB3 0.14 -0.03 0.23 -0.04 2.79 3.08 3d6wA1 ASN 173 HD21 -0.02 -0.14 -0.05 -0.04 7.03 6.77 3d6wA1 ASN 173 HD22 0.13 0.66 0.01 -0.04 7.74 8.50 3d6wA1 VAL 174 H -0.16 0.87 0.26 -0.55 8.24 8.66 3d6wA1 VAL 174 HA -0.00 -0.02 0.23 -0.75 4.13 3.59 3d6wA1 VAL 174 HB -0.07 -0.02 0.07 -0.04 2.12 2.06 3d6wA1 VAL 174 HG13 -0.05 0.04 -0.11 -0.04 0.97 0.81 3d6wA1 VAL 174 HG23 -0.11 0.03 -0.02 -0.04 0.95 0.81 3d6wA1 ASN 175 H -0.15 0.07 -0.41 -0.55 8.53 7.50 3d6wA1 ASN 175 HA -0.13 0.17 0.61 -0.75 4.76 4.65 3d6wA1 ASN 175 HB2 -0.20 0.02 0.00 -0.04 2.88 2.67 3d6wA1 ASN 175 HB3 -0.23 0.01 0.08 -0.04 2.79 2.61 3d6wA1 ASN 175 HD21 -0.08 -0.00 -0.02 -0.04 7.03 6.88 3d6wA1 ASN 175 HD22 -0.10 0.05 0.02 -0.04 7.74 7.66 3d6wA1 HIS 176 H 0.04 0.40 -0.24 -0.55 8.41 8.07 3d6wA1 HIS 176 HA -0.01 0.17 0.80 -0.75 4.63 4.85 3d6wA1 HIS 176 HB2 0.03 0.05 -0.02 -0.04 3.26 3.28 3d6wA1 HIS 176 HB3 0.04 -0.06 0.07 -0.04 3.20 3.20 3d6wA1 HIS 176 HD2 -0.04 -0.02 -0.10 -0.04 6.97 6.76 3d6wA1 HIS 176 HE1 0.02 -0.11 0.02 -0.04 7.75 7.65 3d6wA1 ILE 177 H 0.01 0.21 -0.34 -0.55 8.25 7.57 3d6wA1 ILE 177 HA 0.03 0.02 0.40 -0.75 4.18 3.87 3d6wA1 ILE 177 HB -0.02 0.17 0.06 -0.04 1.89 2.06 3d6wA1 ILE 177 HG12 0.04 -0.06 -0.13 -0.04 1.49 1.30 3d6wA1 ILE 177 HG13 0.05 0.06 -0.14 -0.04 1.21 1.14 3d6wA1 ILE 177 HG23 -0.04 -0.02 -0.34 -0.04 0.93 0.49 3d6wA1 ILE 177 HD13 0.14 -0.03 -0.12 -0.04 0.88 0.83 3d6wA1 LYS 178 H -0.00 0.60 0.71 -0.55 8.42 9.18 3d6wA1 LYS 178 HA -0.03 0.14 0.84 -0.75 4.32 4.51 3d6wA1 LYS 178 HB2 0.01 0.06 -0.10 -0.04 1.87 1.80 3d6wA1 LYS 178 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.72 3d6wA1 LYS 178 HG2 -0.01 -0.07 -0.19 -0.04 1.46 1.15 3d6wA1 LYS 178 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 3d6wA1 LYS 178 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3d6wA1 LYS 178 HD3 0.02 0.03 -0.10 -0.04 1.68 1.60 3d6wA1 LYS 178 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.92 3d6wA1 LYS 178 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 3d6wA1 ALA 179 H -0.07 0.43 0.25 -0.55 8.40 8.47 3d6wA1 ALA 179 HA -0.22 0.17 0.72 -0.75 4.34 4.26 3d6wA1 ALA 179 HB3 -0.32 0.01 -0.07 -0.04 1.41 0.98 3d6wA1 ILE 180 H -0.37 0.25 0.15 -0.55 8.25 7.73 3d6wA1 ILE 180 HA -0.16 0.15 0.94 -0.75 4.18 4.36 3d6wA1 ILE 180 HB -0.45 0.01 0.09 -0.04 1.89 1.50 3d6wA1 ILE 180 HG12 -0.01 0.00 -0.11 -0.04 1.49 1.33 3d6wA1 ILE 180 HG13 -0.19 -0.04 -0.22 -0.04 1.21 0.72 3d6wA1 ILE 180 HG23 -0.27 -0.01 -0.18 -0.04 0.93 0.43 3d6wA1 ILE 180 HD13 -0.29 0.02 -0.08 -0.04 0.88 0.48 3d6wA1 TYR 181 H 0.07 0.59 0.33 -0.55 8.29 8.74 3d6wA1 TYR 181 HA 0.05 0.24 0.88 -0.75 4.56 4.97 3d6wA1 TYR 181 HB2 0.03 -0.02 0.11 -0.04 3.06 3.13 3d6wA1 TYR 181 HB3 0.04 0.04 -0.13 -0.04 2.98 2.88 3d6wA1 TYR 181 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 3d6wA1 TYR 181 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 3d6wA1 PRO 182 HA 0.18 0.19 0.93 -0.51 4.44 5.23 3d6wA1 PRO 182 HB2 0.09 0.06 0.14 -0.04 2.28 2.53 3d6wA1 PRO 182 HB3 0.26 0.03 0.11 -0.04 2.02 2.38 3d6wA1 PRO 182 HG2 0.14 0.01 0.13 -0.04 2.03 2.27 3d6wA1 PRO 182 HG3 0.18 0.04 0.08 -0.04 2.03 2.29 3d6wA1 PRO 182 HD2 0.24 0.08 0.16 -0.04 3.68 4.12 3d6wA1 PRO 182 HD3 0.17 0.20 0.19 -0.04 3.65 4.17 3d6wA1 ASP 183 H 0.06 0.17 0.03 -0.55 8.40 8.11 3d6wA1 ASP 183 HA 0.04 0.09 0.17 -0.75 4.63 4.18 3d6wA1 ASP 183 HB2 -0.01 0.00 -0.02 -0.04 2.71 2.64 3d6wA1 ASP 183 HB3 0.04 -0.00 -0.06 -0.04 2.70 2.64 3d6wA1 THR 184 H -0.06 0.24 -0.08 -0.55 8.28 7.83 3d6wA1 THR 184 HA 0.02 0.21 0.55 -0.75 4.39 4.42 3d6wA1 THR 184 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 3d6wA1 THR 184 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.94 3d6wA1 HIS 185 H 0.07 0.13 0.14 -0.55 8.41 8.21 3d6wA1 HIS 185 HA -0.04 0.20 0.42 -0.75 4.63 4.46 3d6wA1 HIS 185 HB2 -0.02 0.05 0.10 -0.04 3.26 3.35 3d6wA1 HIS 185 HB3 -0.02 0.02 0.10 -0.04 3.20 3.26 3d6wA1 HIS 185 HD2 -0.02 0.04 -0.13 -0.04 6.97 6.81 3d6wA1 HIS 185 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 3d6wA1 SER 186 H -0.52 -0.08 -0.16 -0.55 8.46 7.15 3d6wA1 SER 186 HA -0.21 0.28 0.86 -0.75 4.49 4.66 3d6wA1 SER 186 HB2 -0.19 -0.02 0.12 -0.04 3.95 3.82 3d6wA1 SER 186 HB3 -0.38 0.03 0.00 -0.04 3.93 3.55 3d6wA1 THR 187 H -0.27 0.07 -0.13 -0.55 8.28 7.40 3d6wA1 THR 187 HA -0.23 0.23 0.81 -0.75 4.39 4.45 3d6wA1 THR 187 HB -0.07 0.31 0.18 -0.04 4.32 4.70 3d6wA1 THR 187 HG23 -0.09 -0.08 -0.08 -0.04 1.22 0.93 3d6wA1 PHE 188 H -0.03 0.38 0.30 -0.55 8.34 8.45 3d6wA1 PHE 188 HA 0.03 0.18 0.99 -0.75 4.62 5.06 3d6wA1 PHE 188 HB2 -0.14 -0.07 0.03 -0.04 3.15 2.93 3d6wA1 PHE 188 HB3 0.00 0.07 0.09 -0.04 3.06 3.18 3d6wA1 PHE 188 HD2 0.08 -0.00 -0.16 -0.04 7.28 7.15 3d6wA1 PHE 188 HE2 0.22 0.07 -0.06 -0.04 7.38 7.56 3d6wA1 PHE 188 HZ 0.17 0.01 -0.09 -0.04 7.32 7.37 3d6wA1 LEU 189 H 0.21 0.65 0.39 -0.55 8.37 9.07 3d6wA1 LEU 189 HA -0.02 0.15 0.93 -0.75 4.35 4.65 3d6wA1 LEU 189 HB2 0.03 -0.08 -0.08 -0.04 1.64 1.47 3d6wA1 LEU 189 HB3 0.11 0.00 0.07 -0.04 1.64 1.78 3d6wA1 LEU 189 HG -0.01 0.06 -0.15 -0.04 1.64 1.50 3d6wA1 LEU 189 HD13 -0.08 0.03 -0.12 -0.04 0.93 0.71 3d6wA1 LEU 189 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 3d6wA1 LEU 190 H -0.09 0.74 0.33 -0.55 8.37 8.81 3d6wA1 LEU 190 HA -0.02 0.21 1.00 -0.75 4.35 4.79 3d6wA1 LEU 190 HB2 -0.12 -0.09 0.15 -0.04 1.64 1.54 3d6wA1 LEU 190 HB3 -0.04 0.09 0.02 -0.04 1.64 1.67 3d6wA1 LEU 190 HG -0.19 0.05 -0.12 -0.04 1.64 1.33 3d6wA1 LEU 190 HD13 -0.13 -0.00 -0.15 -0.04 0.93 0.61 3d6wA1 LEU 190 HD23 -0.16 -0.01 -0.22 -0.04 0.89 0.47 3d6wA1 SER 191 H 0.03 0.68 0.30 -0.55 8.46 8.93 3d6wA1 SER 191 HA 0.04 0.27 0.66 -0.75 4.49 4.71 3d6wA1 SER 191 HB2 0.30 -0.01 0.04 -0.04 3.95 4.24 3d6wA1 SER 191 HB3 0.06 -0.14 0.21 -0.04 3.93 4.02 3d6wA1 ASP 193 HA 0.04 -0.06 0.18 -0.75 4.63 4.04 3d6wA1 ASP 193 HB2 0.13 0.01 0.11 -0.04 2.71 2.92 3d6wA1 ASP 193 HB3 0.07 -0.05 -0.09 -0.04 2.70 2.58 3d6wA1 ASN 194 H 0.07 0.22 0.14 -0.55 8.53 8.42 3d6wA1 ASN 194 HA 0.04 0.15 0.77 -0.75 4.76 4.97 3d6wA1 ASN 194 HB2 0.04 0.01 0.19 -0.04 2.88 3.08 3d6wA1 ASN 194 HB3 0.05 0.04 0.13 -0.04 2.79 2.97 3d6wA1 ASN 194 HD21 0.10 -0.03 -0.05 -0.04 7.03 7.00 3d6wA1 ASN 194 HD22 0.04 0.08 0.00 -0.04 7.74 7.83 3d6wA1 GLY 195 H 0.04 0.18 -0.36 -0.55 8.43 7.74 3d6wA1 GLY 195 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 3d6wA1 GLY 195 HA3 0.02 0.10 0.56 -0.51 4.01 4.18 3d6wA1 GLU 196 H 0.04 0.02 -0.21 -0.55 8.60 7.90 3d6wA1 GLU 196 HA -0.00 0.10 0.52 -0.75 4.29 4.16 3d6wA1 GLU 196 HB2 0.05 0.01 -0.03 -0.04 2.09 2.09 3d6wA1 GLU 196 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 3d6wA1 GLU 196 HG2 0.05 -0.00 -0.06 -0.04 2.34 2.29 3d6wA1 GLU 196 HG3 0.08 0.01 -0.10 -0.04 2.34 2.28 3d6wA1 ARG 197 H -0.09 0.16 0.21 -0.55 8.46 8.18 3d6wA1 ARG 197 HA -0.09 0.45 0.88 -0.75 4.34 4.83 3d6wA1 ARG 197 HB2 -0.08 -0.05 0.03 -0.04 1.90 1.76 3d6wA1 ARG 197 HB3 -0.05 0.04 -0.05 -0.04 1.80 1.71 3d6wA1 ARG 197 HG2 -0.07 -0.02 0.03 -0.04 1.67 1.56 3d6wA1 ARG 197 HG3 -0.12 -0.04 -0.18 -0.04 1.67 1.29 3d6wA1 ARG 197 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.03 3d6wA1 ARG 197 HD3 -0.06 -0.04 -0.09 -0.04 3.22 2.99 3d6wA1 VAL 198 H -0.19 0.47 0.30 -0.55 8.24 8.26 3d6wA1 VAL 198 HA -0.66 0.18 0.82 -0.75 4.13 3.71 3d6wA1 VAL 198 HB -0.30 -0.04 0.01 -0.04 2.12 1.75 3d6wA1 VAL 198 HG13 -0.74 0.01 -0.16 -0.04 0.97 0.04 3d6wA1 VAL 198 HG23 -0.62 0.01 -0.27 -0.04 0.95 0.03 3d6wA1 PRO 199 HA -0.15 0.19 0.96 -0.51 4.44 4.94 3d6wA1 PRO 199 HB2 0.02 -0.04 -0.11 -0.04 2.28 2.11 3d6wA1 PRO 199 HB3 -0.11 0.04 0.06 -0.04 2.02 1.97 3d6wA1 PRO 199 HG2 -0.56 -0.06 0.06 -0.04 2.03 1.43 3d6wA1 PRO 199 HG3 -0.26 0.05 0.04 -0.04 2.03 1.82 3d6wA1 PRO 199 HD2 -1.54 0.10 0.19 -0.04 3.68 2.39 3d6wA1 PRO 199 HD3 -0.58 0.19 0.12 -0.04 3.65 3.33 3d6wA1 VAL 200 H -0.06 0.64 0.26 -0.55 8.24 8.54 3d6wA1 VAL 200 HA -0.04 0.38 0.93 -0.75 4.13 4.64 3d6wA1 VAL 200 HB 0.10 -0.22 0.20 -0.04 2.12 2.16 3d6wA1 VAL 200 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.91 3d6wA1 VAL 200 HG23 -0.69 0.02 -0.14 -0.04 0.95 0.10 3d6wA1 SER 201 H 0.10 0.35 0.28 -0.55 8.46 8.64 3d6wA1 SER 201 HA 0.03 0.13 0.51 -0.75 4.49 4.40 3d6wA1 SER 201 HB2 -0.08 -0.02 0.21 -0.04 3.95 4.02 3d6wA1 SER 201 HB3 -0.27 0.07 0.18 -0.04 3.93 3.87 3d6wA1 GLN 202 H -0.03 0.14 0.19 -0.55 8.47 8.23 3d6wA1 GLN 202 HA -0.05 0.47 0.57 -0.75 4.36 4.60 3d6wA1 GLN 202 HB2 -0.08 -0.01 0.09 -0.04 2.15 2.12 3d6wA1 GLN 202 HB3 -0.03 -0.07 0.12 -0.04 2.02 1.99 3d6wA1 GLN 202 HG2 -0.03 -0.01 -0.22 -0.04 2.40 2.10 3d6wA1 GLN 202 HG3 -0.05 0.08 0.10 -0.04 2.39 2.48 3d6wA1 GLN 202 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 3d6wA1 GLN 202 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.58 3d6wA1 SER 203 H 0.04 -0.02 -0.28 -0.55 8.46 7.65 3d6wA1 SER 203 HA -0.03 0.20 0.50 -0.75 4.49 4.40 3d6wA1 SER 203 HB2 -0.05 0.07 0.08 -0.04 3.95 4.01 3d6wA1 SER 203 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 3d6wA1 TYR 204 H 0.24 0.12 -0.22 -0.55 8.29 7.88 3d6wA1 TYR 204 HA 0.12 0.17 0.82 -0.75 4.56 4.92 3d6wA1 TYR 204 HB2 0.10 0.08 -0.07 -0.04 3.06 3.12 3d6wA1 TYR 204 HB3 0.23 0.07 -0.01 -0.04 2.98 3.23 3d6wA1 TYR 204 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 3d6wA1 TYR 204 HE2 -0.03 0.00 -0.13 -0.04 6.85 6.65 3d6wA1 ALA 205 H 0.14 0.26 -0.25 -0.55 8.40 8.00 3d6wA1 ALA 205 HA 0.38 0.01 0.17 -0.75 4.34 4.15 3d6wA1 ALA 205 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 3d6wA1 SER 206 H 0.12 0.14 -0.23 -0.55 8.46 7.95 3d6wA1 SER 206 HA 0.10 0.12 0.45 -0.75 4.49 4.41 3d6wA1 SER 206 HB2 0.07 -0.01 0.02 -0.04 3.95 3.99 3d6wA1 SER 206 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94 3d6wA1 TYR 207 H 0.24 0.10 -0.17 -0.55 8.29 7.92 3d6wA1 TYR 207 HA 0.03 0.04 0.46 -0.75 4.56 4.34 3d6wA1 TYR 207 HB2 0.02 -0.03 0.11 -0.04 3.06 3.12 3d6wA1 TYR 207 HB3 0.13 0.06 0.16 -0.04 2.98 3.29 3d6wA1 TYR 207 HD2 0.18 0.02 0.01 -0.04 7.15 7.33 3d6wA1 TYR 207 HE2 0.14 0.04 0.03 -0.04 6.85 7.02 3d6wA1 PHE 208 H 0.42 0.66 -0.12 -0.55 8.34 8.75 3d6wA1 PHE 208 HA -0.06 0.04 0.25 -0.75 4.62 4.09 3d6wA1 PHE 208 HB2 0.23 0.01 0.05 -0.04 3.15 3.40 3d6wA1 PHE 208 HB3 0.20 0.06 0.08 -0.04 3.06 3.36 3d6wA1 PHE 208 HD2 0.02 0.03 -0.16 -0.04 7.28 7.12 3d6wA1 PHE 208 HE2 -0.03 -0.00 -0.13 -0.04 7.38 7.18 3d6wA1 PHE 208 HZ -0.04 0.02 -0.12 -0.04 7.32 7.14 3d6wA1 ARG 209 H 0.10 0.51 -0.11 -0.55 8.46 8.40 3d6wA1 ARG 209 HA -0.89 0.01 0.34 -0.75 4.34 3.05 3d6wA1 ARG 209 HB2 -1.59 -0.03 0.06 -0.04 1.90 0.30 3d6wA1 ARG 209 HB3 -0.31 0.01 0.09 -0.04 1.80 1.55 3d6wA1 ARG 209 HG2 -0.07 0.06 0.14 -0.04 1.67 1.76 3d6wA1 ARG 209 HG3 -0.27 0.06 -0.23 -0.04 1.67 1.19 3d6wA1 ARG 209 HD2 0.16 -0.03 -0.06 -0.04 3.22 3.25 3d6wA1 ARG 209 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.07 3d6wA1 LYS 210 H -0.15 0.54 -0.20 -0.55 8.42 8.07 3d6wA1 LYS 210 HA -0.15 0.03 0.50 -0.75 4.32 3.94 3d6wA1 LYS 210 HB2 -0.07 0.16 0.23 -0.04 1.87 2.15 3d6wA1 LYS 210 HB3 -0.08 -0.03 -0.02 -0.04 1.79 1.62 3d6wA1 LYS 210 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 3d6wA1 LYS 210 HG3 -0.06 -0.00 0.03 -0.04 1.46 1.39 3d6wA1 LYS 210 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.52 3d6wA1 LYS 210 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3d6wA1 LYS 210 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3d6wA1 LYS 210 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 3d6wA1 LEU 211 H -0.29 0.58 -0.03 -0.55 8.37 8.09 3d6wA1 LEU 211 HA -0.18 0.01 0.46 -0.75 4.35 3.88 3d6wA1 LEU 211 HB2 -0.46 0.15 0.13 -0.04 1.64 1.42 3d6wA1 LEU 211 HB3 -0.28 0.02 -0.06 -0.04 1.64 1.27 3d6wA1 LEU 211 HG -0.19 0.00 0.07 -0.04 1.64 1.48 3d6wA1 LEU 211 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 3d6wA1 LEU 211 HD23 -0.59 -0.01 0.01 -0.04 0.89 0.26 3d6wA1 LEU 212 H -0.32 0.28 -0.34 -0.55 8.37 7.44 3d6wA1 LEU 212 HA -0.15 0.14 0.67 -0.75 4.35 4.25 3d6wA1 LEU 212 HB2 -0.31 0.10 0.05 -0.04 1.64 1.44 3d6wA1 LEU 212 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 3d6wA1 LEU 212 HG -0.23 0.05 -0.03 -0.04 1.64 1.39 3d6wA1 LEU 212 HD13 -0.77 -0.02 -0.14 -0.04 0.93 -0.04 3d6wA1 LEU 212 HD23 -0.30 -0.03 -0.07 -0.04 0.89 0.45 3d6wA1 GLY 213 H -0.17 0.28 -0.29 -0.55 8.43 7.70 3d6wA1 GLY 213 HA2 -0.07 0.03 0.28 -0.51 4.01 3.74 3d6wA1 GLY 213 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 3d6wA1 PHE 214 H -0.32 0.42 -0.02 -0.55 8.34 7.86 3d6wA1 PHE 214 HA -0.04 0.22 0.69 -0.75 4.62 4.74 3d6wA1 PHE 214 HB2 -0.05 -0.02 0.01 -0.04 3.15 3.05 3d6wA1 PHE 214 HB3 -0.09 0.12 -0.24 -0.04 3.06 2.81 3d6wA1 PHE 214 HD2 -0.11 0.05 -0.15 -0.04 7.28 7.03 3d6wA1 PHE 214 HE2 -0.42 0.01 -0.10 -0.04 7.38 6.83 3d6wA1 PHE 214 HZ -0.67 -0.05 -0.12 -0.04 7.32 6.44