============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 7 0.900 -4.481 81.113 9.437 -99.200 -91.000 TRP 14 1.040 4.805 86.664 9.341 -99.200 -91.000 TRP6 14 1.020 7.139 86.744 9.792 -99.200 -91.000 PHE 17 1.000 7.974 93.546 8.141 -99.200 -91.000 HIS 18 0.900 8.902 85.890 1.172 -99.200 -91.000 PHE 34 1.000 6.521 93.903 14.161 -99.200 -91.000 PHE 37 1.000 6.306 80.659 12.934 -99.200 -91.000 TYR 50 0.840 -1.643 66.998 19.988 -99.200 -91.000 TYR 64 0.840 21.797 85.147 0.865 -99.200 -91.000 PHE 66 1.000 19.954 95.935 0.352 -99.200 -91.000 HIS 67 0.900 25.653 93.287 -4.736 -99.200 -91.000 TRP 71 1.040 18.904 91.421 1.342 -99.200 -91.000 TRP6 71 1.020 20.727 91.431 2.843 -99.200 -91.000 TYR 86 0.840 13.267 79.757 21.494 -99.200 -91.000 HIS 88 0.900 3.316 78.284 23.867 -99.200 -91.000 TRP 98 1.040 -1.011 72.652 22.882 -99.200 -91.000 TRP6 98 1.020 0.452 74.421 23.428 -99.200 -91.000 PHE 105 1.000 6.355 78.955 19.351 -99.200 -91.000 HIS 106 0.900 4.913 87.392 22.905 -99.200 -91.000 HIS 118 0.900 21.594 85.432 28.493 -99.200 -91.000 PHE 120 1.000 18.660 85.591 24.945 -99.200 -91.000 HIS 127 0.900 25.938 83.538 7.325 -99.200 -91.000 TYR 129 0.840 20.082 82.105 10.109 -99.200 -91.000 PHE 133 1.000 3.571 75.086 15.469 -99.200 -91.000 HIS 134 0.900 10.046 71.831 14.688 -99.200 -91.000 TYR 146 0.840 15.048 58.672 23.518 -99.200 -91.000 PHE 149 1.000 10.513 67.334 17.554 -99.200 -91.000 TYR 152 0.840 2.528 71.139 10.727 -99.200 -91.000 PHE 154 1.000 3.215 78.194 8.370 -99.200 -91.000 PHE 159 1.000 14.999 85.466 10.397 -99.200 -91.000 TYR 165 0.840 15.744 96.712 10.711 -99.200 -91.000 PHE 180 1.000 7.204 96.702 22.691 -99.200 -91.000 PHE 184 1.000 12.942 105.838 16.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h6fB1 LYS 100 HA 0.04 -0.12 0.25 -0.75 4.32 3.74 1h6fB1 LYS 100 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 1h6fB1 LYS 100 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1h6fB1 LYS 100 HG2 0.04 0.12 -0.14 -0.04 1.46 1.44 1h6fB1 LYS 100 HG3 0.04 -0.07 0.03 -0.04 1.46 1.42 1h6fB1 LYS 100 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1h6fB1 LYS 100 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1h6fB1 LYS 100 HE2 0.02 -0.03 0.03 -0.04 2.99 2.98 1h6fB1 LYS 100 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1h6fB1 ASP 101 H 0.08 0.02 0.09 -0.55 8.40 8.04 1h6fB1 ASP 101 HA 0.07 0.25 0.86 -0.75 4.63 5.07 1h6fB1 ASP 101 HB2 0.11 0.17 0.26 -0.04 2.71 3.20 1h6fB1 ASP 101 HB3 0.18 -0.18 0.06 -0.04 2.70 2.72 1h6fB1 ASP 102 H 0.07 0.51 0.08 -0.55 8.40 8.51 1h6fB1 ASP 102 HA 0.06 0.09 0.56 -0.75 4.63 4.59 1h6fB1 ASP 102 HB2 0.04 0.08 -0.25 -0.04 2.71 2.54 1h6fB1 ASP 102 HB3 0.04 -0.06 0.13 -0.04 2.70 2.77 1h6fB1 PRO 103 HA 0.01 0.22 0.52 -0.51 4.44 4.68 1h6fB1 PRO 103 HB2 0.12 0.00 -0.09 -0.04 2.28 2.27 1h6fB1 PRO 103 HB3 -0.04 0.01 -0.02 -0.04 2.02 1.93 1h6fB1 PRO 103 HG2 0.15 0.03 -0.02 -0.04 2.03 2.16 1h6fB1 PRO 103 HG3 0.07 -0.02 -0.03 -0.04 2.03 2.01 1h6fB1 PRO 103 HD2 0.13 0.12 0.07 -0.04 3.68 3.97 1h6fB1 PRO 103 HD3 0.10 0.07 -0.08 -0.04 3.65 3.69 1h6fB1 LYS 104 H -0.02 0.47 0.28 -0.55 8.42 8.60 1h6fB1 LYS 104 HA 0.06 0.15 0.76 -0.75 4.32 4.53 1h6fB1 LYS 104 HB2 0.03 0.08 -0.03 -0.04 1.87 1.91 1h6fB1 LYS 104 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 1h6fB1 LYS 104 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 1h6fB1 LYS 104 HG3 0.02 -0.03 -0.50 -0.04 1.46 0.91 1h6fB1 LYS 104 HD2 0.08 -0.01 -0.17 -0.04 1.69 1.55 1h6fB1 LYS 104 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.69 1h6fB1 LYS 104 HE2 0.04 0.04 -0.02 -0.04 2.99 3.02 1h6fB1 LYS 104 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1h6fB1 VAL 105 H 0.04 0.23 0.08 -0.55 8.24 8.04 1h6fB1 VAL 105 HA -0.09 0.29 1.07 -0.75 4.13 4.65 1h6fB1 VAL 105 HB -0.08 -0.01 0.03 -0.04 2.12 2.02 1h6fB1 VAL 105 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.67 1h6fB1 VAL 105 HG23 -0.60 -0.00 -0.26 -0.04 0.95 0.05 1h6fB1 HIS 106 H 0.00 0.74 0.33 -0.55 8.41 8.93 1h6fB1 HIS 106 HA 0.01 0.16 0.97 -0.75 4.63 5.02 1h6fB1 HIS 106 HB2 -0.04 0.01 -0.06 -0.04 3.26 3.13 1h6fB1 HIS 106 HB3 -0.10 0.00 0.15 -0.04 3.20 3.21 1h6fB1 HIS 106 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 1h6fB1 HIS 106 HE1 -0.05 -0.10 -0.09 -0.04 7.75 7.47 1h6fB1 LEU 107 H -0.50 0.16 0.14 -0.55 8.37 7.62 1h6fB1 LEU 107 HA -0.82 0.16 0.76 -0.75 4.35 3.70 1h6fB1 LEU 107 HB2 -1.56 0.00 0.06 -0.04 1.64 0.10 1h6fB1 LEU 107 HB3 -0.54 -0.08 0.15 -0.04 1.64 1.13 1h6fB1 LEU 107 HG -0.37 0.21 -0.28 -0.04 1.64 1.16 1h6fB1 LEU 107 HD13 -1.09 0.04 0.03 -0.04 0.93 -0.14 1h6fB1 LEU 107 HD23 -0.59 -0.03 -0.06 -0.04 0.89 0.17 1h6fB1 GLU 108 H -0.38 0.57 0.33 -0.55 8.60 8.57 1h6fB1 GLU 108 HA -0.11 0.01 0.48 -0.75 4.29 3.92 1h6fB1 GLU 108 HB2 -0.13 0.10 -0.04 -0.04 2.09 1.98 1h6fB1 GLU 108 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.86 1h6fB1 GLU 108 HG2 -0.10 0.00 -0.16 -0.04 2.34 2.04 1h6fB1 GLU 108 HG3 -0.07 0.00 -0.21 -0.04 2.34 2.02 1h6fB1 ALA 109 H -0.01 0.13 0.16 -0.55 8.40 8.13 1h6fB1 ALA 109 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1h6fB1 ALA 109 HB3 -0.06 0.06 0.04 -0.04 1.41 1.41 1h6fB1 LYS 110 H -0.01 0.18 -0.21 -0.55 8.42 7.82 1h6fB1 LYS 110 HA 0.20 0.14 0.34 -0.75 4.32 4.24 1h6fB1 LYS 110 HB2 -0.11 0.18 0.03 -0.04 1.87 1.93 1h6fB1 LYS 110 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1h6fB1 LYS 110 HG2 0.06 -0.03 -0.17 -0.04 1.46 1.27 1h6fB1 LYS 110 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1h6fB1 LYS 110 HD2 -0.03 0.01 0.02 -0.04 1.69 1.66 1h6fB1 LYS 110 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1h6fB1 LYS 110 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1h6fB1 LYS 110 HE3 0.05 0.00 -0.03 -0.04 2.99 2.96 1h6fB1 GLU 111 H 0.05 0.06 -0.20 -0.55 8.60 7.96 1h6fB1 GLU 111 HA 0.07 0.10 0.35 -0.75 4.29 4.05 1h6fB1 GLU 111 HB2 0.03 -0.01 0.03 -0.04 2.09 2.10 1h6fB1 GLU 111 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 1h6fB1 GLU 111 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 1h6fB1 GLU 111 HG3 0.04 0.05 0.02 -0.04 2.34 2.40 1h6fB1 LEU 112 H 0.04 0.13 -0.29 -0.55 8.37 7.70 1h6fB1 LEU 112 HA 0.03 0.07 0.50 -0.75 4.35 4.19 1h6fB1 LEU 112 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.63 1h6fB1 LEU 112 HB3 -0.12 0.15 0.15 -0.04 1.64 1.78 1h6fB1 LEU 112 HG 0.08 0.02 -0.16 -0.04 1.64 1.54 1h6fB1 LEU 112 HD13 0.08 -0.00 0.03 -0.04 0.93 0.99 1h6fB1 LEU 112 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1h6fB1 TRP 113 H 0.19 0.44 -0.02 -0.55 7.97 8.03 1h6fB1 TRP 113 HA 0.14 0.05 0.45 -0.75 4.62 4.50 1h6fB1 TRP 113 HB2 -0.04 -0.02 0.15 -0.04 3.23 3.29 1h6fB1 TRP 113 HB3 -0.00 0.07 -0.05 -0.04 3.23 3.21 1h6fB1 TRP 113 HD1 -0.18 0.11 -0.17 -0.04 7.22 6.94 1h6fB1 TRP 113 HE1 -0.25 0.03 -0.02 -0.04 10.20 9.92 1h6fB1 TRP 113 HE3 0.02 0.04 0.12 -0.04 7.59 7.73 1h6fB1 TRP 113 HZ2 -0.04 -0.03 -0.55 -0.04 7.44 6.79 1h6fB1 TRP 113 HZ3 -0.03 0.05 -0.07 -0.04 7.13 7.04 1h6fB1 TRP 113 HH2 -0.06 0.00 -0.13 -0.04 7.19 6.95 1h6fB1 ASP 114 H 0.23 0.65 -0.18 -0.55 8.40 8.54 1h6fB1 ASP 114 HA 0.25 0.03 0.38 -0.75 4.63 4.54 1h6fB1 ASP 114 HB2 0.11 0.09 0.10 -0.04 2.71 2.97 1h6fB1 ASP 114 HB3 0.12 -0.05 0.03 -0.04 2.70 2.76 1h6fB1 GLN 115 H 0.11 0.38 -0.22 -0.55 8.47 8.19 1h6fB1 GLN 115 HA 0.03 0.01 0.43 -0.75 4.36 4.06 1h6fB1 GLN 115 HB2 -0.09 0.13 0.17 -0.04 2.15 2.31 1h6fB1 GLN 115 HB3 -0.14 -0.05 0.01 -0.04 2.02 1.80 1h6fB1 GLN 115 HG2 0.02 0.23 0.14 -0.04 2.40 2.75 1h6fB1 GLN 115 HG3 -0.04 -0.05 0.03 -0.04 2.39 2.28 1h6fB1 GLN 115 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1h6fB1 GLN 115 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1h6fB1 PHE 116 H 0.25 0.50 -0.10 -0.55 8.34 8.43 1h6fB1 PHE 116 HA 0.06 0.01 0.45 -0.75 4.62 4.38 1h6fB1 PHE 116 HB2 0.11 0.15 0.22 -0.04 3.15 3.59 1h6fB1 PHE 116 HB3 0.13 -0.07 0.01 -0.04 3.06 3.09 1h6fB1 PHE 116 HD2 -0.10 0.04 0.00 -0.04 7.28 7.18 1h6fB1 PHE 116 HE2 -0.05 -0.03 -0.06 -0.04 7.38 7.20 1h6fB1 PHE 116 HZ 0.16 -0.00 -0.39 -0.04 7.32 7.04 1h6fB1 HIS 117 H 0.44 0.73 0.01 -0.55 8.41 9.03 1h6fB1 HIS 117 HA 0.21 -0.10 0.39 -0.75 4.63 4.38 1h6fB1 HIS 117 HB2 0.26 0.29 0.24 -0.04 3.26 4.01 1h6fB1 HIS 117 HB3 0.16 -0.01 0.18 -0.04 3.20 3.48 1h6fB1 HIS 117 HD2 0.12 0.07 0.09 -0.04 6.97 7.20 1h6fB1 HIS 117 HE1 0.05 -0.06 -0.07 -0.04 7.75 7.62 1h6fB1 LYS 118 H 0.15 0.57 -0.21 -0.55 8.42 8.38 1h6fB1 LYS 118 HA -0.03 -0.00 0.39 -0.75 4.32 3.93 1h6fB1 LYS 118 HB2 0.07 0.02 0.13 -0.04 1.87 2.05 1h6fB1 LYS 118 HB3 0.04 0.10 0.08 -0.04 1.79 1.96 1h6fB1 LYS 118 HG2 0.02 -0.03 0.11 -0.04 1.46 1.51 1h6fB1 LYS 118 HG3 0.03 -0.06 0.03 -0.04 1.46 1.42 1h6fB1 LYS 118 HD2 0.02 0.00 -0.10 -0.04 1.69 1.57 1h6fB1 LYS 118 HD3 0.03 0.05 -0.28 -0.04 1.68 1.44 1h6fB1 LYS 118 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1h6fB1 LYS 118 HE3 0.02 -0.03 0.00 -0.04 2.99 2.93 1h6fB1 ARG 119 H 0.09 0.45 -0.47 -0.55 8.46 7.99 1h6fB1 ARG 119 HA 0.08 0.11 0.79 -0.75 4.34 4.56 1h6fB1 ARG 119 HB2 0.07 0.11 -0.01 -0.04 1.90 2.03 1h6fB1 ARG 119 HB3 0.07 -0.17 0.04 -0.04 1.80 1.70 1h6fB1 ARG 119 HG2 -0.00 0.15 -0.05 -0.04 1.67 1.73 1h6fB1 ARG 119 HG3 -0.03 -0.07 -0.07 -0.04 1.67 1.46 1h6fB1 ARG 119 HD2 0.03 -0.10 -0.00 -0.04 3.22 3.10 1h6fB1 ARG 119 HD3 0.03 0.11 -0.12 -0.04 3.22 3.20 1h6fB1 GLY 120 H 0.11 0.32 -0.21 -0.55 8.43 8.10 1h6fB1 GLY 120 HA2 0.09 0.03 0.35 -0.51 4.01 3.97 1h6fB1 GLY 120 HA3 0.25 0.02 0.65 -0.51 4.01 4.42 1h6fB1 THR 121 H 0.24 0.16 0.08 -0.55 8.28 8.21 1h6fB1 THR 121 HA 0.28 -0.01 0.37 -0.75 4.39 4.29 1h6fB1 THR 121 HB 0.34 0.15 0.13 -0.04 4.32 4.90 1h6fB1 THR 121 HG23 0.16 -0.00 -0.11 -0.04 1.22 1.22 1h6fB1 GLU 122 H 0.19 0.23 0.25 -0.55 8.60 8.73 1h6fB1 GLU 122 HA 0.19 0.34 0.96 -0.75 4.29 5.02 1h6fB1 GLU 122 HB2 0.34 -0.08 0.06 -0.04 2.09 2.37 1h6fB1 GLU 122 HB3 0.34 -0.05 -0.05 -0.04 1.99 2.19 1h6fB1 GLU 122 HG2 0.38 0.06 -0.06 -0.04 2.34 2.68 1h6fB1 GLU 122 HG3 0.33 0.26 -0.17 -0.04 2.34 2.71 1h6fB1 MET 123 H 0.17 0.56 0.21 -0.55 8.47 8.86 1h6fB1 MET 123 HA -0.00 0.17 0.84 -0.75 4.52 4.77 1h6fB1 MET 123 HB2 -0.41 -0.07 -0.08 -0.04 2.15 1.55 1h6fB1 MET 123 HB3 -0.33 0.10 -0.07 -0.04 2.03 1.69 1h6fB1 MET 123 HG2 -0.58 -0.06 -0.50 -0.04 2.63 1.45 1h6fB1 MET 123 HG3 -1.92 0.01 -0.19 -0.04 2.56 0.41 1h6fB1 MET 123 HE3 -0.21 0.02 -0.26 -0.04 2.10 1.60 1h6fB1 VAL 124 H -0.03 0.15 0.05 -0.55 8.24 7.86 1h6fB1 VAL 124 HA -0.11 0.19 0.46 -0.75 4.13 3.92 1h6fB1 VAL 124 HB -0.15 0.02 0.04 -0.04 2.12 1.98 1h6fB1 VAL 124 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.58 1h6fB1 VAL 124 HG23 -0.70 -0.03 -0.19 -0.04 0.95 -0.01 1h6fB1 ILE 125 H -0.04 0.52 0.37 -0.55 8.25 8.55 1h6fB1 ILE 125 HA -0.05 0.23 0.73 -0.75 4.18 4.33 1h6fB1 ILE 125 HB -0.01 -0.10 -0.35 -0.04 1.89 1.39 1h6fB1 ILE 125 HG12 0.05 0.01 -0.34 -0.04 1.49 1.16 1h6fB1 ILE 125 HG13 0.04 0.14 -0.18 -0.04 1.21 1.17 1h6fB1 ILE 125 HG23 0.03 0.04 -0.31 -0.04 0.93 0.64 1h6fB1 ILE 125 HD13 0.02 -0.05 -0.32 -0.04 0.88 0.49 1h6fB1 THR 126 H -0.06 0.46 0.25 -0.55 8.28 8.39 1h6fB1 THR 126 HA -0.02 0.25 0.94 -0.75 4.39 4.80 1h6fB1 THR 126 HB -0.03 -0.09 0.07 -0.04 4.32 4.22 1h6fB1 THR 126 HG23 -0.06 0.05 -0.26 -0.04 1.22 0.90 1h6fB1 LYS 127 H 0.00 0.23 0.16 -0.55 8.42 8.26 1h6fB1 LYS 127 HA 0.05 -0.06 0.43 -0.75 4.32 3.99 1h6fB1 LYS 127 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 1h6fB1 LYS 127 HB3 0.03 0.02 0.15 -0.04 1.79 1.94 1h6fB1 LYS 127 HG2 0.07 0.06 -0.23 -0.04 1.46 1.33 1h6fB1 LYS 127 HG3 0.07 -0.06 0.05 -0.04 1.46 1.48 1h6fB1 LYS 127 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 1h6fB1 LYS 127 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 1h6fB1 LYS 127 HE2 0.06 0.03 -0.05 -0.04 2.99 2.99 1h6fB1 LYS 127 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.94 1h6fB1 SER 128 H -0.01 0.06 -0.10 -0.55 8.46 7.86 1h6fB1 SER 128 HA 0.06 0.12 0.48 -0.75 4.49 4.39 1h6fB1 SER 128 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 1h6fB1 SER 128 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 1h6fB1 GLY 129 H -0.10 -0.02 -0.60 -0.55 8.43 7.16 1h6fB1 GLY 129 HA2 -0.36 0.12 0.17 -0.51 4.01 3.43 1h6fB1 GLY 129 HA3 -0.90 0.16 0.58 -0.51 4.01 3.34 1h6fB1 ARG 130 H -0.22 0.46 0.33 -0.55 8.46 8.47 1h6fB1 ARG 130 HA -0.16 0.16 0.97 -0.75 4.34 4.57 1h6fB1 ARG 130 HB2 -0.11 -0.22 -0.14 -0.04 1.90 1.40 1h6fB1 ARG 130 HB3 -0.11 0.18 0.09 -0.04 1.80 1.93 1h6fB1 ARG 130 HG2 -0.09 -0.02 -0.14 -0.04 1.67 1.38 1h6fB1 ARG 130 HG3 -0.08 0.16 -0.01 -0.04 1.67 1.70 1h6fB1 ARG 130 HD2 -0.10 0.04 0.01 -0.04 3.22 3.13 1h6fB1 ARG 130 HD3 -0.09 -0.11 -0.18 -0.04 3.22 2.81 1h6fB1 ARG 131 H -0.11 0.08 0.14 -0.55 8.46 8.01 1h6fB1 ARG 131 HA -0.09 0.27 0.55 -0.75 4.34 4.32 1h6fB1 ARG 131 HB2 -0.04 -0.13 0.07 -0.04 1.90 1.75 1h6fB1 ARG 131 HB3 0.02 0.17 0.02 -0.04 1.80 1.97 1h6fB1 ARG 131 HG2 -0.06 0.21 0.10 -0.04 1.67 1.88 1h6fB1 ARG 131 HG3 -0.10 -0.11 0.05 -0.04 1.67 1.47 1h6fB1 ARG 131 HD2 -0.03 -0.11 0.02 -0.04 3.22 3.06 1h6fB1 ARG 131 HD3 0.10 0.13 0.09 -0.04 3.22 3.50 1h6fB1 MET 132 H -0.04 0.18 0.14 -0.55 8.47 8.20 1h6fB1 MET 132 HA -0.12 0.10 0.63 -0.75 4.52 4.37 1h6fB1 MET 132 HB2 0.00 -0.09 0.06 -0.04 2.15 2.08 1h6fB1 MET 132 HB3 -0.06 0.19 -0.12 -0.04 2.03 2.00 1h6fB1 MET 132 HG2 -0.33 0.01 -0.08 -0.04 2.63 2.19 1h6fB1 MET 132 HG3 -0.12 -0.01 -0.10 -0.04 2.56 2.29 1h6fB1 MET 132 HE3 0.23 0.03 -0.09 -0.04 2.10 2.23 1h6fB1 PHE 133 H -0.13 0.26 0.04 -0.55 8.34 7.96 1h6fB1 PHE 133 HA -0.20 0.01 0.34 -0.75 4.62 4.02 1h6fB1 PHE 133 HB2 -0.07 0.02 -0.15 -0.04 3.15 2.92 1h6fB1 PHE 133 HB3 -0.14 -0.02 0.04 -0.04 3.06 2.90 1h6fB1 PHE 133 HD2 -0.11 0.01 -0.14 -0.04 7.28 6.99 1h6fB1 PHE 133 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 1h6fB1 PHE 133 HZ -0.03 0.11 -0.21 -0.04 7.32 7.15 1h6fB1 PRO 134 HA -1.91 0.07 0.30 -0.51 4.44 2.39 1h6fB1 PRO 134 HB2 -1.94 0.09 -0.09 -0.04 2.28 0.30 1h6fB1 PRO 134 HB3 -1.15 0.00 0.05 -0.04 2.02 0.88 1h6fB1 PRO 134 HG2 -1.63 0.01 -0.05 -0.04 2.03 0.31 1h6fB1 PRO 134 HG3 -0.97 0.01 -0.03 -0.04 2.03 1.00 1h6fB1 PRO 134 HD2 -1.85 0.08 0.12 -0.04 3.68 1.99 1h6fB1 PRO 134 HD3 -2.00 0.14 0.42 -0.04 3.65 2.18 1h6fB1 PRO 135 HA 0.06 0.14 0.46 -0.51 4.44 4.59 1h6fB1 PRO 135 HB2 0.14 -0.07 -0.09 -0.04 2.28 2.21 1h6fB1 PRO 135 HB3 0.10 0.12 0.13 -0.04 2.02 2.33 1h6fB1 PRO 135 HG2 -0.07 -0.02 -0.02 -0.04 2.03 1.88 1h6fB1 PRO 135 HG3 -0.03 0.03 0.05 -0.04 2.03 2.03 1h6fB1 PRO 135 HD2 -0.61 0.06 0.18 -0.04 3.68 3.27 1h6fB1 PRO 135 HD3 -0.36 0.16 0.16 -0.04 3.65 3.56 1h6fB1 PHE 136 H 0.35 0.16 0.01 -0.55 8.34 8.31 1h6fB1 PHE 136 HA 0.27 0.14 0.60 -0.75 4.62 4.87 1h6fB1 PHE 136 HB2 0.12 0.07 0.03 -0.04 3.15 3.33 1h6fB1 PHE 136 HB3 0.11 -0.06 0.11 -0.04 3.06 3.19 1h6fB1 PHE 136 HD2 -0.09 0.00 -0.15 -0.04 7.28 7.00 1h6fB1 PHE 136 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.06 1h6fB1 PHE 136 HZ 0.16 0.00 -0.17 -0.04 7.32 7.27 1h6fB1 LYS 137 H -0.25 0.31 0.15 -0.55 8.42 8.08 1h6fB1 LYS 137 HA -0.01 0.31 1.00 -0.75 4.32 4.87 1h6fB1 LYS 137 HB2 -0.08 -0.04 -0.02 -0.04 1.87 1.69 1h6fB1 LYS 137 HB3 -0.06 0.01 -0.09 -0.04 1.79 1.61 1h6fB1 LYS 137 HG2 0.08 -0.07 -0.16 -0.04 1.46 1.26 1h6fB1 LYS 137 HG3 0.04 0.03 -0.55 -0.04 1.46 0.95 1h6fB1 LYS 137 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.53 1h6fB1 LYS 137 HD3 -0.02 0.00 -0.11 -0.04 1.68 1.51 1h6fB1 LYS 137 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.84 1h6fB1 LYS 137 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1h6fB1 VAL 138 H -0.20 0.62 0.33 -0.55 8.24 8.44 1h6fB1 VAL 138 HA -0.38 0.14 1.14 -0.75 4.13 4.27 1h6fB1 VAL 138 HB -0.46 0.04 0.04 -0.04 2.12 1.69 1h6fB1 VAL 138 HG13 -0.83 -0.03 -0.30 -0.04 0.97 -0.23 1h6fB1 VAL 138 HG23 -0.86 -0.00 -0.15 -0.04 0.95 -0.11 1h6fB1 ARG 139 H -0.15 0.59 0.38 -0.55 8.46 8.72 1h6fB1 ARG 139 HA -0.08 0.22 1.00 -0.75 4.34 4.72 1h6fB1 ARG 139 HB2 0.04 -0.07 0.10 -0.04 1.90 1.93 1h6fB1 ARG 139 HB3 -0.04 0.11 -0.04 -0.04 1.80 1.79 1h6fB1 ARG 139 HG2 -0.03 0.13 -0.02 -0.04 1.67 1.72 1h6fB1 ARG 139 HG3 -0.02 -0.10 -0.18 -0.04 1.67 1.33 1h6fB1 ARG 139 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1h6fB1 ARG 139 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.03 1h6fB1 CYS 140 H -0.06 0.30 0.19 -0.55 8.50 8.38 1h6fB1 CYS 140 HA -0.09 0.32 1.10 -0.75 4.58 5.16 1h6fB1 CYS 140 HB2 -0.06 0.04 -0.01 -0.04 2.97 2.89 1h6fB1 CYS 140 HB3 -0.11 0.00 -0.01 -0.04 2.97 2.81 1h6fB1 SER 141 H -0.05 0.51 0.39 -0.55 8.46 8.76 1h6fB1 SER 141 HA -0.02 0.17 0.70 -0.75 4.49 4.58 1h6fB1 SER 141 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 1h6fB1 SER 141 HB3 -0.03 0.07 -0.01 -0.04 3.93 3.91 1h6fB1 GLY 142 H -0.00 0.16 0.11 -0.55 8.43 8.16 1h6fB1 GLY 142 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1h6fB1 GLY 142 HA3 0.01 0.33 0.35 -0.51 4.01 4.19 1h6fB1 LEU 143 H -0.03 0.06 -0.39 -0.55 8.37 7.46 1h6fB1 LEU 143 HA -0.00 0.11 0.60 -0.75 4.35 4.30 1h6fB1 LEU 143 HB2 -0.07 0.01 -0.20 -0.04 1.64 1.33 1h6fB1 LEU 143 HB3 -0.38 0.02 -0.03 -0.04 1.64 1.21 1h6fB1 LEU 143 HG -0.16 -0.01 -0.24 -0.04 1.64 1.19 1h6fB1 LEU 143 HD13 -0.41 0.04 -0.10 -0.04 0.93 0.42 1h6fB1 LEU 143 HD23 -0.41 0.00 -0.15 -0.04 0.89 0.30 1h6fB1 ASP 144 H 0.35 0.13 0.07 -0.55 8.40 8.41 1h6fB1 ASP 144 HA 0.11 0.15 0.48 -0.75 4.63 4.62 1h6fB1 ASP 144 HB2 0.14 0.16 0.02 -0.04 2.71 2.99 1h6fB1 ASP 144 HB3 0.23 -0.02 0.13 -0.04 2.70 3.00 1h6fB1 LYS 145 H 0.08 0.22 0.14 -0.55 8.42 8.30 1h6fB1 LYS 145 HA 0.09 0.01 0.26 -0.75 4.32 3.93 1h6fB1 LYS 145 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 1h6fB1 LYS 145 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 1h6fB1 LYS 145 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1h6fB1 LYS 145 HG3 0.05 0.04 0.09 -0.04 1.46 1.60 1h6fB1 LYS 145 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1h6fB1 LYS 145 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 1h6fB1 LYS 145 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1h6fB1 LYS 145 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1h6fB1 LYS 146 H 0.07 0.05 -0.14 -0.55 8.42 7.86 1h6fB1 LYS 146 HA 0.05 0.17 0.75 -0.75 4.32 4.54 1h6fB1 LYS 146 HB2 0.04 0.00 0.02 -0.04 1.87 1.89 1h6fB1 LYS 146 HB3 0.03 0.04 0.03 -0.04 1.79 1.86 1h6fB1 LYS 146 HG2 0.03 0.05 -0.06 -0.04 1.46 1.43 1h6fB1 LYS 146 HG3 0.04 -0.11 -0.02 -0.04 1.46 1.33 1h6fB1 LYS 146 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1h6fB1 LYS 146 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1h6fB1 LYS 146 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 1h6fB1 LYS 146 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1h6fB1 ALA 147 H 0.11 -0.03 -0.16 -0.55 8.40 7.77 1h6fB1 ALA 147 HA -0.00 0.05 0.36 -0.75 4.34 3.99 1h6fB1 ALA 147 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 1h6fB1 LYS 148 H -0.05 0.08 0.12 -0.55 8.42 8.01 1h6fB1 LYS 148 HA 0.15 0.19 0.55 -0.75 4.32 4.46 1h6fB1 LYS 148 HB2 -0.00 -0.12 -0.03 -0.04 1.87 1.67 1h6fB1 LYS 148 HB3 0.07 0.08 -0.06 -0.04 1.79 1.83 1h6fB1 LYS 148 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 1h6fB1 LYS 148 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1h6fB1 LYS 148 HD2 0.04 0.03 -0.19 -0.04 1.69 1.53 1h6fB1 LYS 148 HD3 0.05 0.02 -0.29 -0.04 1.68 1.42 1h6fB1 LYS 148 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1h6fB1 LYS 148 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1h6fB1 TYR 149 H 0.51 0.78 0.35 -0.55 8.29 9.38 1h6fB1 TYR 149 HA 0.10 0.14 1.14 -0.75 4.56 5.18 1h6fB1 TYR 149 HB2 0.31 0.01 -0.06 -0.04 3.06 3.27 1h6fB1 TYR 149 HB3 -0.04 0.03 -0.05 -0.04 2.98 2.88 1h6fB1 TYR 149 HD2 0.10 0.07 -0.33 -0.04 7.15 6.95 1h6fB1 TYR 149 HE2 0.06 0.07 -0.06 -0.04 6.85 6.88 1h6fB1 ILE 150 H 0.13 0.81 0.43 -0.55 8.25 9.06 1h6fB1 ILE 150 HA 0.32 0.09 0.94 -0.75 4.18 4.77 1h6fB1 ILE 150 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 1h6fB1 ILE 150 HG12 0.16 -0.02 -0.13 -0.04 1.49 1.47 1h6fB1 ILE 150 HG13 0.10 0.22 -0.21 -0.04 1.21 1.29 1h6fB1 ILE 150 HG23 0.10 0.01 -0.13 -0.04 0.93 0.86 1h6fB1 ILE 150 HD13 0.05 -0.06 -0.37 -0.04 0.88 0.47 1h6fB1 LEU 151 H 0.07 0.19 0.19 -0.55 8.37 8.27 1h6fB1 LEU 151 HA -0.27 0.30 1.08 -0.75 4.35 4.71 1h6fB1 LEU 151 HB2 -0.71 -0.06 0.09 -0.04 1.64 0.92 1h6fB1 LEU 151 HB3 -0.11 0.07 0.06 -0.04 1.64 1.62 1h6fB1 LEU 151 HG -2.17 -0.02 -0.17 -0.04 1.64 -0.77 1h6fB1 LEU 151 HD13 -0.72 0.00 -0.07 -0.04 0.93 0.11 1h6fB1 LEU 151 HD23 -0.45 0.02 -0.08 -0.04 0.89 0.34 1h6fB1 LEU 152 H -0.16 0.58 0.37 -0.55 8.37 8.62 1h6fB1 LEU 152 HA 0.35 0.26 1.09 -0.75 4.35 5.29 1h6fB1 LEU 152 HB2 0.19 -0.08 -0.17 -0.04 1.64 1.54 1h6fB1 LEU 152 HB3 0.19 0.09 -0.03 -0.04 1.64 1.85 1h6fB1 LEU 152 HG 0.10 0.01 -0.58 -0.04 1.64 1.12 1h6fB1 LEU 152 HD13 -0.23 0.00 -0.31 -0.04 0.93 0.35 1h6fB1 LEU 152 HD23 0.14 0.00 -0.26 -0.04 0.89 0.73 1h6fB1 MET 153 H 0.14 0.54 0.36 -0.55 8.47 8.97 1h6fB1 MET 153 HA -0.11 0.30 0.96 -0.75 4.52 4.91 1h6fB1 MET 153 HB2 -0.89 0.01 0.02 -0.04 2.15 1.25 1h6fB1 MET 153 HB3 -1.25 -0.08 -0.01 -0.04 2.03 0.65 1h6fB1 MET 153 HG2 -0.24 -0.05 -0.33 -0.04 2.63 1.96 1h6fB1 MET 153 HG3 -0.44 0.12 0.07 -0.04 2.56 2.26 1h6fB1 MET 153 HE3 -0.29 0.01 -0.07 -0.04 2.10 1.70 1h6fB1 ASP 154 H -0.05 0.53 0.39 -0.55 8.40 8.73 1h6fB1 ASP 154 HA 0.14 0.21 0.55 -0.75 4.63 4.77 1h6fB1 ASP 154 HB2 0.05 0.12 0.12 -0.04 2.71 2.96 1h6fB1 ASP 154 HB3 0.10 -0.03 0.01 -0.04 2.70 2.74 1h6fB1 ILE 155 H 0.04 0.31 0.12 -0.55 8.25 8.17 1h6fB1 ILE 155 HA -0.03 0.21 0.83 -0.75 4.18 4.44 1h6fB1 ILE 155 HB -0.01 -0.02 -0.01 -0.04 1.89 1.81 1h6fB1 ILE 155 HG12 0.02 -0.09 -0.41 -0.04 1.49 0.98 1h6fB1 ILE 155 HG13 0.09 0.01 -0.16 -0.04 1.21 1.10 1h6fB1 ILE 155 HG23 -0.02 -0.00 -0.34 -0.04 0.93 0.53 1h6fB1 ILE 155 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 1h6fB1 ILE 156 H 0.01 0.62 0.16 -0.55 8.25 8.49 1h6fB1 ILE 156 HA 0.08 0.26 1.06 -0.75 4.18 4.81 1h6fB1 ILE 156 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 1h6fB1 ILE 156 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 1h6fB1 ILE 156 HG13 -0.01 -0.05 -0.09 -0.04 1.21 1.02 1h6fB1 ILE 156 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 1h6fB1 ILE 156 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.78 1h6fB1 ALA 157 H 0.09 0.12 0.15 -0.55 8.40 8.21 1h6fB1 ALA 157 HA -0.21 0.14 0.56 -0.75 4.34 4.07 1h6fB1 ALA 157 HB3 -0.02 0.04 0.18 -0.04 1.41 1.57 1h6fB1 ALA 158 H -0.26 0.75 0.41 -0.55 8.40 8.75 1h6fB1 ALA 158 HA -0.08 0.12 0.54 -0.75 4.34 4.17 1h6fB1 ALA 158 HB3 -0.14 -0.03 -0.15 -0.04 1.41 1.06 1h6fB1 ASP 159 H -0.10 0.30 0.04 -0.55 8.40 8.10 1h6fB1 ASP 159 HA -0.03 0.12 0.33 -0.75 4.63 4.30 1h6fB1 ASP 159 HB2 -0.01 -0.11 0.14 -0.04 2.71 2.69 1h6fB1 ASP 159 HB3 -0.01 0.28 0.03 -0.04 2.70 2.97 1h6fB1 ASP 160 H -0.03 0.18 0.07 -0.55 8.40 8.07 1h6fB1 ASP 160 HA -0.01 0.30 1.06 -0.75 4.63 5.22 1h6fB1 ASP 160 HB2 -0.02 -0.00 0.19 -0.04 2.71 2.84 1h6fB1 ASP 160 HB3 -0.01 0.02 0.23 -0.04 2.70 2.89 1h6fB1 CYS 161 H -0.06 0.18 -0.26 -0.55 8.50 7.81 1h6fB1 CYS 161 HA -0.16 0.25 1.12 -0.75 4.58 5.03 1h6fB1 CYS 161 HB2 -0.32 -0.05 -0.09 -0.04 2.97 2.47 1h6fB1 CYS 161 HB3 -0.50 0.09 0.05 -0.04 2.97 2.57 1h6fB1 ARG 162 H -0.28 0.75 0.24 -0.55 8.46 8.62 1h6fB1 ARG 162 HA -0.61 0.21 0.86 -0.75 4.34 4.05 1h6fB1 ARG 162 HB2 -0.22 0.00 -0.08 -0.04 1.90 1.55 1h6fB1 ARG 162 HB3 -0.14 -0.05 -0.08 -0.04 1.80 1.49 1h6fB1 ARG 162 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1h6fB1 ARG 162 HG3 -0.09 0.11 0.12 -0.04 1.67 1.77 1h6fB1 ARG 162 HD2 0.09 -0.01 -0.02 -0.04 3.22 3.24 1h6fB1 ARG 162 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.22 1h6fB1 TYR 163 H 0.10 0.76 0.36 -0.55 8.29 8.96 1h6fB1 TYR 163 HA 0.12 0.16 1.16 -0.75 4.56 5.24 1h6fB1 TYR 163 HB2 0.02 0.04 -0.05 -0.04 3.06 3.02 1h6fB1 TYR 163 HB3 0.48 -0.04 -0.02 -0.04 2.98 3.36 1h6fB1 TYR 163 HD2 0.01 0.06 -0.30 -0.04 7.15 6.87 1h6fB1 TYR 163 HE2 -0.07 -0.02 -0.18 -0.04 6.85 6.55 1h6fB1 LYS 164 H 0.51 0.55 0.36 -0.55 8.42 9.29 1h6fB1 LYS 164 HA 0.32 0.10 0.75 -0.75 4.32 4.73 1h6fB1 LYS 164 HB2 0.10 -0.00 -0.17 -0.04 1.87 1.76 1h6fB1 LYS 164 HB3 0.10 0.00 -0.07 -0.04 1.79 1.79 1h6fB1 LYS 164 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.34 1h6fB1 LYS 164 HG3 0.09 -0.04 0.06 -0.04 1.46 1.54 1h6fB1 LYS 164 HD2 0.13 0.13 0.09 -0.04 1.69 1.99 1h6fB1 LYS 164 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.62 1h6fB1 LYS 164 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1h6fB1 LYS 164 HE3 0.07 -0.02 0.03 -0.04 2.99 3.03 1h6fB1 PHE 165 H 0.07 0.19 0.13 -0.55 8.34 8.17 1h6fB1 PHE 165 HA -0.46 0.33 0.90 -0.75 4.62 4.64 1h6fB1 PHE 165 HB2 -2.10 -0.01 -0.01 -0.04 3.15 0.98 1h6fB1 PHE 165 HB3 -0.55 -0.01 0.16 -0.04 3.06 2.62 1h6fB1 PHE 165 HD2 -1.26 0.02 -0.21 -0.04 7.28 5.78 1h6fB1 PHE 165 HE2 -0.24 0.09 -0.18 -0.04 7.38 7.01 1h6fB1 PHE 165 HZ -0.14 0.05 -0.13 -0.04 7.32 7.07 1h6fB1 HIS 166 H -0.36 0.78 0.26 -0.55 8.41 8.55 1h6fB1 HIS 166 HA -0.23 0.08 0.85 -0.75 4.63 4.58 1h6fB1 HIS 166 HB2 -0.09 -0.02 0.03 -0.04 3.26 3.15 1h6fB1 HIS 166 HB3 -0.07 0.03 -0.22 -0.04 3.20 2.89 1h6fB1 HIS 166 HD2 -0.06 -0.02 -0.13 -0.04 6.97 6.72 1h6fB1 HIS 166 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.63 1h6fB1 ASN 167 H -0.14 0.18 0.16 -0.55 8.53 8.18 1h6fB1 ASN 167 HA -0.14 0.03 0.33 -0.75 4.76 4.22 1h6fB1 ASN 167 HB2 -0.32 0.25 0.04 -0.04 2.88 2.81 1h6fB1 ASN 167 HB3 -0.15 0.02 0.21 -0.04 2.79 2.82 1h6fB1 ASN 167 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.98 1h6fB1 ASN 167 HD22 -0.05 0.02 0.03 -0.04 7.74 7.69 1h6fB1 SER 168 H -0.54 -0.01 -0.29 -0.55 8.46 7.08 1h6fB1 SER 168 HA -0.77 -0.04 0.17 -0.75 4.49 3.10 1h6fB1 SER 168 HB2 -0.13 -0.09 -0.16 -0.04 3.95 3.54 1h6fB1 SER 168 HB3 -0.17 0.34 0.18 -0.04 3.93 4.23 1h6fB1 ARG 169 H -0.94 0.19 -0.34 -0.55 8.46 6.82 1h6fB1 ARG 169 HA -0.22 0.17 0.83 -0.75 4.34 4.37 1h6fB1 ARG 169 HB2 -0.34 0.05 -0.07 -0.04 1.90 1.50 1h6fB1 ARG 169 HB3 -0.10 0.04 0.02 -0.04 1.80 1.72 1h6fB1 ARG 169 HG2 -0.11 0.04 -0.07 -0.04 1.67 1.49 1h6fB1 ARG 169 HG3 -0.24 0.04 -0.66 -0.04 1.67 0.77 1h6fB1 ARG 169 HD2 -0.18 -0.01 -0.06 -0.04 3.22 2.93 1h6fB1 ARG 169 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.03 1h6fB1 TRP 170 H 0.29 0.20 0.15 -0.55 7.97 8.07 1h6fB1 TRP 170 HA 0.26 0.16 0.84 -0.75 4.62 5.12 1h6fB1 TRP 170 HB2 0.12 0.03 0.12 -0.04 3.23 3.46 1h6fB1 TRP 170 HB3 0.15 -0.00 -0.07 -0.04 3.23 3.27 1h6fB1 TRP 170 HD1 0.20 0.10 0.01 -0.04 7.22 7.49 1h6fB1 TRP 170 HE1 -0.01 0.09 -0.03 -0.04 10.20 10.20 1h6fB1 TRP 170 HE3 0.30 0.05 -0.24 -0.04 7.59 7.66 1h6fB1 TRP 170 HZ2 -0.05 -0.07 -0.05 -0.04 7.44 7.22 1h6fB1 TRP 170 HZ3 0.21 0.04 -0.30 -0.04 7.13 7.04 1h6fB1 TRP 170 HH2 0.09 -0.02 -0.06 -0.04 7.19 7.16 1h6fB1 MET 171 H 0.55 0.52 0.37 -0.55 8.47 9.36 1h6fB1 MET 171 HA 0.27 0.12 0.77 -0.75 4.52 4.92 1h6fB1 MET 171 HB2 0.47 -0.01 -0.02 -0.04 2.15 2.55 1h6fB1 MET 171 HB3 0.22 0.07 -0.02 -0.04 2.03 2.26 1h6fB1 MET 171 HG2 0.01 -0.00 -0.62 -0.04 2.63 1.99 1h6fB1 MET 171 HG3 0.10 -0.02 -0.12 -0.04 2.56 2.48 1h6fB1 MET 171 HE3 0.08 -0.00 0.00 -0.04 2.10 2.14 1h6fB1 VAL 172 H 0.07 0.13 0.13 -0.55 8.24 8.01 1h6fB1 VAL 172 HA -0.55 0.12 0.58 -0.75 4.13 3.54 1h6fB1 VAL 172 HB -0.08 -0.01 0.14 -0.04 2.12 2.13 1h6fB1 VAL 172 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.64 1h6fB1 VAL 172 HG23 -0.32 -0.00 -0.01 -0.04 0.95 0.57 1h6fB1 ALA 173 H -0.19 0.77 0.48 -0.55 8.40 8.91 1h6fB1 ALA 173 HA -0.04 0.11 0.72 -0.75 4.34 4.38 1h6fB1 ALA 173 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.22 1h6fB1 GLY 174 H -0.16 0.29 0.27 -0.55 8.43 8.29 1h6fB1 GLY 174 HA2 -0.07 0.04 0.30 -0.51 4.01 3.77 1h6fB1 GLY 174 HA3 -0.05 0.12 0.52 -0.51 4.01 4.08 1h6fB1 LYS 175 H -0.04 0.11 0.17 -0.55 8.42 8.10 1h6fB1 LYS 175 HA -0.06 0.18 0.65 -0.75 4.32 4.33 1h6fB1 LYS 175 HB2 -0.03 -0.05 0.17 -0.04 1.87 1.92 1h6fB1 LYS 175 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 1h6fB1 LYS 175 HG2 0.00 0.37 -0.14 -0.04 1.46 1.66 1h6fB1 LYS 175 HG3 -0.01 -0.00 0.16 -0.04 1.46 1.56 1h6fB1 LYS 175 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1h6fB1 LYS 175 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1h6fB1 LYS 175 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1h6fB1 LYS 175 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89 1h6fB1 ALA 176 H -0.03 0.49 0.01 -0.55 8.40 8.32 1h6fB1 ALA 176 HA -0.00 0.03 0.20 -0.75 4.34 3.82 1h6fB1 ALA 176 HB3 0.12 -0.01 -0.15 -0.04 1.41 1.33 1h6fB1 ASP 177 H 0.73 0.07 0.07 -0.55 8.40 8.73 1h6fB1 ASP 177 HA 0.08 0.08 0.48 -0.75 4.63 4.52 1h6fB1 ASP 177 HB2 -0.05 -0.02 0.02 -0.04 2.71 2.62 1h6fB1 ASP 177 HB3 0.02 0.06 0.10 -0.04 2.70 2.83 1h6fB1 PRO 178 HA 0.02 0.04 0.42 -0.51 4.44 4.41 1h6fB1 PRO 178 HB2 0.00 0.09 -0.02 -0.04 2.28 2.31 1h6fB1 PRO 178 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1h6fB1 PRO 178 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 1h6fB1 PRO 178 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1h6fB1 PRO 178 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 1h6fB1 PRO 178 HD3 0.02 0.13 0.16 -0.04 3.65 3.93 1h6fB1 GLU 179 H 0.01 0.09 0.16 -0.55 8.60 8.31 1h6fB1 GLU 179 HA 0.01 0.18 0.91 -0.75 4.29 4.63 1h6fB1 GLU 179 HB2 0.03 -0.06 0.08 -0.04 2.09 2.09 1h6fB1 GLU 179 HB3 0.05 0.15 0.05 -0.04 1.99 2.20 1h6fB1 GLU 179 HG2 0.04 0.08 -0.14 -0.04 2.34 2.28 1h6fB1 GLU 179 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 1h6fB1 MET 180 H 0.01 0.14 0.11 -0.55 8.47 8.19 1h6fB1 MET 180 HA -0.00 0.13 0.79 -0.75 4.52 4.69 1h6fB1 MET 180 HB2 -0.00 0.03 0.06 -0.04 2.15 2.19 1h6fB1 MET 180 HB3 -0.01 0.11 0.13 -0.04 2.03 2.21 1h6fB1 MET 180 HG2 -0.00 -0.07 -0.09 -0.04 2.63 2.44 1h6fB1 MET 180 HG3 0.00 -0.02 0.02 -0.04 2.56 2.52 1h6fB1 MET 180 HE3 -0.01 0.01 0.07 -0.04 2.10 2.13 1h6fB1 PRO 181 HA -0.02 0.03 0.36 -0.51 4.44 4.30 1h6fB1 PRO 181 HB2 -0.03 0.01 -0.05 -0.04 2.28 2.17 1h6fB1 PRO 181 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1h6fB1 PRO 181 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1h6fB1 PRO 181 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1h6fB1 PRO 181 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 1h6fB1 PRO 181 HD3 -0.01 0.11 0.26 -0.04 3.65 3.97 1h6fB1 LYS 182 H -0.03 0.12 0.12 -0.55 8.42 8.08 1h6fB1 LYS 182 HA -0.01 0.15 1.12 -0.75 4.32 4.82 1h6fB1 LYS 182 HB2 -0.00 -0.04 0.11 -0.04 1.87 1.90 1h6fB1 LYS 182 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1h6fB1 LYS 182 HG2 -0.01 0.34 0.15 -0.04 1.46 1.90 1h6fB1 LYS 182 HG3 0.00 -0.15 0.08 -0.04 1.46 1.36 1h6fB1 LYS 182 HD2 -0.07 0.09 -0.04 -0.04 1.69 1.63 1h6fB1 LYS 182 HD3 -0.01 0.15 -0.18 -0.04 1.68 1.59 1h6fB1 LYS 182 HE2 0.04 0.08 0.10 -0.04 2.99 3.18 1h6fB1 LYS 182 HE3 -0.02 -0.13 -0.09 -0.04 2.99 2.71 1h6fB1 ARG 183 H -0.04 0.15 0.09 -0.55 8.46 8.11 1h6fB1 ARG 183 HA -0.13 -0.04 0.27 -0.75 4.34 3.69 1h6fB1 ARG 183 HB2 -0.14 0.05 -0.07 -0.04 1.90 1.70 1h6fB1 ARG 183 HB3 -0.15 -0.13 -0.06 -0.04 1.80 1.41 1h6fB1 ARG 183 HG2 -0.95 0.16 -0.02 -0.04 1.67 0.82 1h6fB1 ARG 183 HG3 -1.14 -0.11 -0.57 -0.04 1.67 -0.19 1h6fB1 ARG 183 HD2 -0.24 -0.07 0.01 -0.04 3.22 2.89 1h6fB1 ARG 183 HD3 -0.21 -0.05 0.07 -0.04 3.22 2.98 1h6fB1 MET 184 H -0.11 0.08 0.18 -0.55 8.47 8.08 1h6fB1 MET 184 HA 0.01 0.17 0.89 -0.75 4.52 4.84 1h6fB1 MET 184 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 1h6fB1 MET 184 HB3 -0.02 -0.06 0.14 -0.04 2.03 2.05 1h6fB1 MET 184 HG2 0.09 -0.04 -0.14 -0.04 2.63 2.50 1h6fB1 MET 184 HG3 0.10 0.00 -0.38 -0.04 2.56 2.24 1h6fB1 MET 184 HE3 -0.31 -0.00 -0.13 -0.04 2.10 1.62 1h6fB1 TYR 185 H 0.23 0.81 0.29 -0.55 8.29 9.06 1h6fB1 TYR 185 HA 0.11 0.14 0.84 -0.75 4.56 4.90 1h6fB1 TYR 185 HB2 0.08 -0.03 0.21 -0.04 3.06 3.28 1h6fB1 TYR 185 HB3 0.26 0.01 -0.13 -0.04 2.98 3.08 1h6fB1 TYR 185 HD2 0.07 0.12 -0.00 -0.04 7.15 7.29 1h6fB1 TYR 185 HE2 0.09 0.00 -0.02 -0.04 6.85 6.87 1h6fB1 ILE 186 H 0.19 0.22 0.16 -0.55 8.25 8.27 1h6fB1 ILE 186 HA 0.25 0.12 0.75 -0.75 4.18 4.55 1h6fB1 ILE 186 HB 0.15 0.00 0.10 -0.04 1.89 2.10 1h6fB1 ILE 186 HG12 0.12 -0.01 -0.13 -0.04 1.49 1.43 1h6fB1 ILE 186 HG13 0.11 0.03 -0.13 -0.04 1.21 1.17 1h6fB1 ILE 186 HG23 0.18 0.03 -0.07 -0.04 0.93 1.02 1h6fB1 ILE 186 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.89 1h6fB1 HIS 187 H 0.44 0.77 0.37 -0.55 8.41 9.44 1h6fB1 HIS 187 HA 0.22 0.07 0.44 -0.75 4.63 4.61 1h6fB1 HIS 187 HB2 0.17 0.05 0.04 -0.04 3.26 3.48 1h6fB1 HIS 187 HB3 0.39 -0.10 0.16 -0.04 3.20 3.61 1h6fB1 HIS 187 HD2 -0.95 0.02 -0.10 -0.04 6.97 5.90 1h6fB1 HIS 187 HE1 0.14 0.04 0.02 -0.04 7.75 7.90 1h6fB1 PRO 188 HA 0.08 0.13 0.42 -0.51 4.44 4.57 1h6fB1 PRO 188 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1h6fB1 PRO 188 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 1h6fB1 PRO 188 HG2 -0.35 -0.03 0.10 -0.04 2.03 1.71 1h6fB1 PRO 188 HG3 -0.20 0.02 0.10 -0.04 2.03 1.92 1h6fB1 PRO 188 HD2 -0.93 0.05 0.28 -0.04 3.68 3.05 1h6fB1 PRO 188 HD3 -0.12 0.17 0.25 -0.04 3.65 3.91 1h6fB1 ASP 189 H 0.48 0.03 -0.32 -0.55 8.40 8.04 1h6fB1 ASP 189 HA 0.03 0.11 0.42 -0.75 4.63 4.43 1h6fB1 ASP 189 HB2 0.15 -0.04 -0.05 -0.04 2.71 2.73 1h6fB1 ASP 189 HB3 -0.38 -0.00 0.02 -0.04 2.70 2.30 1h6fB1 SER 190 H 0.43 0.52 -0.44 -0.55 8.46 8.43 1h6fB1 SER 190 HA 0.41 -0.07 0.40 -0.75 4.49 4.48 1h6fB1 SER 190 HB2 0.30 0.17 0.07 -0.04 3.95 4.45 1h6fB1 SER 190 HB3 0.30 -0.09 0.08 -0.04 3.93 4.17 1h6fB1 PRO 191 HA 0.30 0.10 0.46 -0.51 4.44 4.79 1h6fB1 PRO 191 HB2 0.11 -0.01 -0.05 -0.04 2.28 2.29 1h6fB1 PRO 191 HB3 0.12 -0.06 -0.09 -0.04 2.02 1.95 1h6fB1 PRO 191 HG2 0.04 0.03 0.05 -0.04 2.03 2.12 1h6fB1 PRO 191 HG3 0.05 0.00 0.01 -0.04 2.03 2.06 1h6fB1 PRO 191 HD2 0.06 0.14 0.46 -0.04 3.68 4.30 1h6fB1 PRO 191 HD3 0.09 -0.04 0.01 -0.04 3.65 3.66 1h6fB1 ALA 192 H 0.31 0.50 0.36 -0.55 8.40 9.02 1h6fB1 ALA 192 HA -0.15 0.10 0.67 -0.75 4.34 4.21 1h6fB1 ALA 192 HB3 -1.08 0.07 -0.03 -0.04 1.41 0.33 1h6fB1 THR 193 H -0.12 0.11 0.17 -0.55 8.28 7.89 1h6fB1 THR 193 HA 0.14 0.29 0.45 -0.75 4.39 4.52 1h6fB1 THR 193 HB 0.06 0.24 0.19 -0.04 4.32 4.77 1h6fB1 THR 193 HG23 -0.00 0.02 0.08 -0.04 1.22 1.27 1h6fB1 GLY 194 H 0.29 0.52 0.05 -0.55 8.43 8.74 1h6fB1 GLY 194 HA2 0.25 -0.00 0.32 -0.51 4.01 4.07 1h6fB1 GLY 194 HA3 0.22 0.30 0.19 -0.51 4.01 4.20 1h6fB1 GLU 195 H 0.09 0.54 -0.01 -0.55 8.60 8.67 1h6fB1 GLU 195 HA 0.04 0.04 0.33 -0.75 4.29 3.95 1h6fB1 GLU 195 HB2 0.04 -0.06 0.11 -0.04 2.09 2.14 1h6fB1 GLU 195 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 1h6fB1 GLU 195 HG2 0.00 0.04 -0.24 -0.04 2.34 2.09 1h6fB1 GLU 195 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 1h6fB1 GLN 196 H -0.02 0.09 -0.34 -0.55 8.47 7.65 1h6fB1 GLN 196 HA -0.07 0.06 0.40 -0.75 4.36 4.01 1h6fB1 GLN 196 HB2 -0.31 0.10 0.10 -0.04 2.15 2.01 1h6fB1 GLN 196 HB3 -0.31 0.05 -0.02 -0.04 2.02 1.70 1h6fB1 GLN 196 HG2 -0.11 0.04 0.04 -0.04 2.40 2.33 1h6fB1 GLN 196 HG3 -0.08 -0.08 0.04 -0.04 2.39 2.23 1h6fB1 GLN 196 HE21 -0.07 0.04 0.07 -0.04 6.97 6.96 1h6fB1 GLN 196 HE22 -0.06 0.00 0.04 -0.04 7.69 7.63 1h6fB1 TRP 197 H 0.08 0.49 -0.22 -0.55 7.97 7.76 1h6fB1 TRP 197 HA -0.06 0.03 0.30 -0.75 4.62 4.14 1h6fB1 TRP 197 HB2 -0.08 0.11 0.08 -0.04 3.23 3.30 1h6fB1 TRP 197 HB3 -0.08 -0.07 -0.07 -0.04 3.23 2.98 1h6fB1 TRP 197 HD1 0.05 -0.00 -0.31 -0.04 7.22 6.91 1h6fB1 TRP 197 HE1 0.13 0.33 0.02 -0.04 10.20 10.64 1h6fB1 TRP 197 HE3 -0.16 0.05 -0.04 -0.04 7.59 7.40 1h6fB1 TRP 197 HZ2 0.10 -0.04 -0.06 -0.04 7.44 7.40 1h6fB1 TRP 197 HZ3 -0.87 -0.02 -0.06 -0.04 7.13 6.13 1h6fB1 TRP 197 HH2 0.14 -0.08 -0.13 -0.04 7.19 7.07 1h6fB1 MET 198 H 0.13 0.44 -0.24 -0.55 8.47 8.26 1h6fB1 MET 198 HA 0.04 0.10 0.51 -0.75 4.52 4.42 1h6fB1 MET 198 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 1h6fB1 MET 198 HB3 0.01 -0.03 0.15 -0.04 2.03 2.12 1h6fB1 MET 198 HG2 -0.00 -0.01 -0.22 -0.04 2.63 2.36 1h6fB1 MET 198 HG3 0.04 0.30 -0.07 -0.04 2.56 2.79 1h6fB1 MET 198 HE3 0.03 0.01 -0.22 -0.04 2.10 1.88 1h6fB1 SER 199 H 0.05 0.37 -0.57 -0.55 8.46 7.77 1h6fB1 SER 199 HA 0.01 0.05 0.61 -0.75 4.49 4.41 1h6fB1 SER 199 HB2 -0.00 -0.12 0.15 -0.04 3.95 3.93 1h6fB1 SER 199 HB3 0.00 0.18 0.14 -0.04 3.93 4.22 1h6fB1 LYS 200 H 0.04 0.43 -0.30 -0.55 8.42 8.04 1h6fB1 LYS 200 HA 0.01 0.03 0.66 -0.75 4.32 4.27 1h6fB1 LYS 200 HB2 0.03 -0.04 0.09 -0.04 1.87 1.90 1h6fB1 LYS 200 HB3 0.01 0.05 -0.23 -0.04 1.79 1.58 1h6fB1 LYS 200 HG2 0.07 0.11 -0.05 -0.04 1.46 1.56 1h6fB1 LYS 200 HG3 0.08 0.04 -0.33 -0.04 1.46 1.21 1h6fB1 LYS 200 HD2 -0.03 -0.00 -0.10 -0.04 1.69 1.52 1h6fB1 LYS 200 HD3 -0.01 -0.07 -0.11 -0.04 1.68 1.45 1h6fB1 LYS 200 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 1h6fB1 LYS 200 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1h6fB1 VAL 201 H 0.00 0.07 0.15 -0.55 8.24 7.91 1h6fB1 VAL 201 HA -0.03 0.13 0.65 -0.75 4.13 4.12 1h6fB1 VAL 201 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 1h6fB1 VAL 201 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.65 1h6fB1 VAL 201 HG23 -0.02 -0.01 -0.00 -0.04 0.95 0.88 1h6fB1 VAL 202 H -0.08 0.84 0.41 -0.55 8.24 8.86 1h6fB1 VAL 202 HA -0.05 0.10 0.71 -0.75 4.13 4.13 1h6fB1 VAL 202 HB -0.18 -0.06 0.18 -0.04 2.12 2.01 1h6fB1 VAL 202 HG13 -0.31 -0.02 -0.13 -0.04 0.97 0.47 1h6fB1 VAL 202 HG23 -0.04 0.03 0.00 -0.04 0.95 0.90 1h6fB1 THR 203 H 0.09 0.25 0.18 -0.55 8.28 8.25 1h6fB1 THR 203 HA 0.10 0.29 1.13 -0.75 4.39 5.15 1h6fB1 THR 203 HB 0.07 0.03 -0.12 -0.04 4.32 4.26 1h6fB1 THR 203 HG23 0.16 0.04 0.03 -0.04 1.22 1.41 1h6fB1 PHE 204 H 0.34 0.50 0.13 -0.55 8.34 8.76 1h6fB1 PHE 204 HA 0.03 0.15 0.73 -0.75 4.62 4.78 1h6fB1 PHE 204 HB2 0.14 0.10 0.14 -0.04 3.15 3.48 1h6fB1 PHE 204 HB3 -0.07 -0.04 0.19 -0.04 3.06 3.10 1h6fB1 PHE 204 HD2 0.21 0.08 -0.09 -0.04 7.28 7.44 1h6fB1 PHE 204 HE2 0.33 0.02 -0.19 -0.04 7.38 7.49 1h6fB1 PHE 204 HZ 0.37 -0.02 -0.30 -0.04 7.32 7.32 1h6fB1 HIS 205 H 0.25 0.12 -0.11 -0.55 8.41 8.13 1h6fB1 HIS 205 HA 0.08 0.09 0.56 -0.75 4.63 4.60 1h6fB1 HIS 205 HB2 0.07 0.07 0.13 -0.04 3.26 3.49 1h6fB1 HIS 205 HB3 0.06 -0.03 0.09 -0.04 3.20 3.28 1h6fB1 HIS 205 HD2 0.07 0.03 -0.14 -0.04 6.97 6.88 1h6fB1 HIS 205 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 1h6fB1 LYS 206 H -0.37 -0.04 -0.46 -0.55 8.42 7.00 1h6fB1 LYS 206 HA -0.17 0.17 0.60 -0.75 4.32 4.17 1h6fB1 LYS 206 HB2 -0.18 -0.02 -0.05 -0.04 1.87 1.58 1h6fB1 LYS 206 HB3 -0.10 0.03 0.01 -0.04 1.79 1.69 1h6fB1 LYS 206 HG2 -0.26 0.04 -0.06 -0.04 1.46 1.14 1h6fB1 LYS 206 HG3 -0.95 -0.11 -0.08 -0.04 1.46 0.28 1h6fB1 LYS 206 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1h6fB1 LYS 206 HD3 -0.13 0.01 -0.01 -0.04 1.68 1.51 1h6fB1 LYS 206 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1h6fB1 LYS 206 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1h6fB1 LEU 207 H -0.14 0.15 -0.21 -0.55 8.37 7.62 1h6fB1 LEU 207 HA -0.37 0.02 0.42 -0.75 4.35 3.66 1h6fB1 LEU 207 HB2 -0.64 -0.04 0.11 -0.04 1.64 1.03 1h6fB1 LEU 207 HB3 -0.19 0.11 0.08 -0.04 1.64 1.60 1h6fB1 LEU 207 HG -0.41 0.00 -0.02 -0.04 1.64 1.17 1h6fB1 LEU 207 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 1h6fB1 LEU 207 HD23 -0.07 -0.01 -0.39 -0.04 0.89 0.38 1h6fB1 LYS 208 H 0.11 0.13 0.19 -0.55 8.42 8.30 1h6fB1 LYS 208 HA -0.16 0.33 0.73 -0.75 4.32 4.47 1h6fB1 LYS 208 HB2 -0.62 -0.05 -0.04 -0.04 1.87 1.12 1h6fB1 LYS 208 HB3 -0.70 -0.15 -0.17 -0.04 1.79 0.73 1h6fB1 LYS 208 HG2 -0.23 -0.02 -0.41 -0.04 1.46 0.77 1h6fB1 LYS 208 HG3 -0.16 0.28 -0.41 -0.04 1.46 1.12 1h6fB1 LYS 208 HD2 -0.46 -0.02 -0.10 -0.04 1.69 1.07 1h6fB1 LYS 208 HD3 -0.53 -0.00 -0.28 -0.04 1.68 0.83 1h6fB1 LYS 208 HE2 -0.17 -0.06 -0.12 -0.04 2.99 2.61 1h6fB1 LYS 208 HE3 -0.11 0.03 -0.08 -0.04 2.99 2.80 1h6fB1 LEU 209 H -0.16 0.67 0.31 -0.55 8.37 8.64 1h6fB1 LEU 209 HA -0.00 0.29 0.92 -0.75 4.35 4.80 1h6fB1 LEU 209 HB2 -0.08 0.02 0.15 -0.04 1.64 1.70 1h6fB1 LEU 209 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 1h6fB1 LEU 209 HG -0.09 0.11 -0.11 -0.04 1.64 1.51 1h6fB1 LEU 209 HD13 -0.14 0.02 -0.18 -0.04 0.93 0.59 1h6fB1 LEU 209 HD23 0.03 0.00 -0.22 -0.04 0.89 0.66 1h6fB1 THR 210 H 0.03 0.74 0.32 -0.55 8.28 8.82 1h6fB1 THR 210 HA -0.01 0.20 1.13 -0.75 4.39 4.95 1h6fB1 THR 210 HB 0.15 0.03 -0.20 -0.04 4.32 4.26 1h6fB1 THR 210 HG23 0.17 0.02 -0.31 -0.04 1.22 1.06 1h6fB1 ASN 211 H 0.03 0.14 -0.11 -0.55 8.53 8.04 1h6fB1 ASN 211 HA 0.02 0.44 0.87 -0.75 4.76 5.33 1h6fB1 ASN 211 HB2 0.03 0.02 0.13 -0.04 2.88 3.01 1h6fB1 ASN 211 HB3 0.03 0.01 -0.11 -0.04 2.79 2.68 1h6fB1 ASN 211 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1h6fB1 ASN 211 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 1h6fB1 ASN 212 H 0.07 0.08 -0.14 -0.55 8.53 7.99 1h6fB1 ASN 212 HA 0.04 0.11 0.56 -0.75 4.76 4.71 1h6fB1 ASN 212 HB2 0.07 -0.02 0.12 -0.04 2.88 3.01 1h6fB1 ASN 212 HB3 0.11 0.05 0.18 -0.04 2.79 3.09 1h6fB1 ASN 212 HD21 0.05 0.07 -0.19 -0.04 7.03 6.93 1h6fB1 ASN 212 HD22 0.11 0.07 -0.03 -0.04 7.74 7.85 1h6fB1 ILE 213 H 0.02 0.25 0.18 -0.55 8.25 8.16 1h6fB1 ILE 213 HA 0.02 0.13 0.29 -0.75 4.18 3.87 1h6fB1 ILE 213 HB 0.00 0.04 0.09 -0.04 1.89 1.99 1h6fB1 ILE 213 HG12 0.00 0.03 -0.25 -0.04 1.49 1.24 1h6fB1 ILE 213 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 1h6fB1 ILE 213 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 1h6fB1 ILE 213 HD13 0.01 -0.06 0.04 -0.04 0.88 0.83 1h6fB1 SER 214 H 0.02 -0.03 -0.42 -0.55 8.46 7.48 1h6fB1 SER 214 HA -0.01 0.25 0.65 -0.75 4.49 4.62 1h6fB1 SER 214 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 1h6fB1 SER 214 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 1h6fB1 ASP 215 H 0.03 0.47 -0.40 -0.55 8.40 7.96 1h6fB1 ASP 215 HA 0.04 -0.04 0.30 -0.75 4.63 4.18 1h6fB1 ASP 215 HB2 0.14 0.04 0.10 -0.04 2.71 2.95 1h6fB1 ASP 215 HB3 0.06 0.10 0.03 -0.04 2.70 2.85 1h6fB1 LYS 216 H -0.22 0.11 0.17 -0.55 8.42 7.92 1h6fB1 LYS 216 HA -0.15 0.26 0.93 -0.75 4.32 4.61 1h6fB1 LYS 216 HB2 -0.28 -0.03 0.10 -0.04 1.87 1.62 1h6fB1 LYS 216 HB3 -0.19 0.00 0.21 -0.04 1.79 1.77 1h6fB1 LYS 216 HG2 -0.09 0.01 -0.02 -0.04 1.46 1.32 1h6fB1 LYS 216 HG3 -0.09 0.25 -0.17 -0.04 1.46 1.40 1h6fB1 LYS 216 HD2 -0.10 -0.04 0.02 -0.04 1.69 1.52 1h6fB1 LYS 216 HD3 -0.09 -0.03 0.02 -0.04 1.68 1.54 1h6fB1 LYS 216 HE2 -0.05 -0.05 0.00 -0.04 2.99 2.86 1h6fB1 LYS 216 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1h6fB1 HIS 217 H -0.28 0.03 -0.07 -0.55 8.41 7.54 1h6fB1 HIS 217 HA -0.28 0.27 0.85 -0.75 4.63 4.71 1h6fB1 HIS 217 HB2 -2.06 -0.07 -0.02 -0.04 3.26 1.06 1h6fB1 HIS 217 HB3 -0.89 0.08 0.09 -0.04 3.20 2.45 1h6fB1 HIS 217 HD2 -0.15 0.04 0.01 -0.04 6.97 6.82 1h6fB1 HIS 217 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1h6fB1 GLY 218 H -0.16 0.09 -0.14 -0.55 8.43 7.67 1h6fB1 GLY 218 HA2 -0.08 0.04 0.25 -0.51 4.01 3.71 1h6fB1 GLY 218 HA3 -0.07 0.18 0.60 -0.51 4.01 4.21 1h6fB1 PHE 219 H -0.14 -0.15 -0.22 -0.55 8.34 7.27 1h6fB1 PHE 219 HA 0.16 0.11 0.44 -0.75 4.62 4.57 1h6fB1 PHE 219 HB2 0.06 -0.09 -0.14 -0.04 3.15 2.94 1h6fB1 PHE 219 HB3 0.06 0.08 -0.17 -0.04 3.06 2.98 1h6fB1 PHE 219 HD2 0.07 0.02 -0.17 -0.04 7.28 7.15 1h6fB1 PHE 219 HE2 -0.16 0.07 -0.10 -0.04 7.38 7.15 1h6fB1 PHE 219 HZ -0.25 0.03 0.01 -0.04 7.32 7.07 1h6fB1 THR 220 H 0.27 0.70 0.35 -0.55 8.28 9.05 1h6fB1 THR 220 HA 0.09 0.02 0.70 -0.75 4.39 4.45 1h6fB1 THR 220 HB 0.12 0.04 0.18 -0.04 4.32 4.62 1h6fB1 THR 220 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.95 1h6fB1 ILE 221 H 0.03 0.21 0.18 -0.55 8.25 8.12 1h6fB1 ILE 221 HA 0.03 0.17 0.69 -0.75 4.18 4.31 1h6fB1 ILE 221 HB 0.01 0.06 0.11 -0.04 1.89 2.03 1h6fB1 ILE 221 HG12 0.07 -0.02 -0.19 -0.04 1.49 1.30 1h6fB1 ILE 221 HG13 0.06 0.05 -0.12 -0.04 1.21 1.16 1h6fB1 ILE 221 HG23 0.01 -0.03 -0.34 -0.04 0.93 0.52 1h6fB1 ILE 221 HD13 0.01 0.01 0.01 -0.04 0.88 0.88 1h6fB1 LEU 222 H -0.03 0.61 0.31 -0.55 8.37 8.71 1h6fB1 LEU 222 HA -0.15 0.20 0.90 -0.75 4.35 4.55 1h6fB1 LEU 222 HB2 -0.07 -0.05 -0.19 -0.04 1.64 1.30 1h6fB1 LEU 222 HB3 -0.33 0.00 -0.07 -0.04 1.64 1.20 1h6fB1 LEU 222 HG -0.15 0.03 -0.30 -0.04 1.64 1.18 1h6fB1 LEU 222 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1h6fB1 LEU 222 HD23 -0.93 0.06 -0.32 -0.04 0.89 -0.35 1h6fB1 ASN 223 H 0.20 0.19 0.10 -0.55 8.53 8.47 1h6fB1 ASN 223 HA -0.03 0.12 0.73 -0.75 4.76 4.83 1h6fB1 ASN 223 HB2 -0.51 -0.05 0.08 -0.04 2.88 2.36 1h6fB1 ASN 223 HB3 -0.61 0.09 -0.05 -0.04 2.79 2.18 1h6fB1 ASN 223 HD21 -0.09 0.47 -0.07 -0.04 7.03 7.30 1h6fB1 ASN 223 HD22 -0.24 -0.07 -0.08 -0.04 7.74 7.30 1h6fB1 SER 224 H 0.08 0.12 0.09 -0.55 8.46 8.20 1h6fB1 SER 224 HA 0.18 0.04 0.20 -0.75 4.49 4.16 1h6fB1 SER 224 HB2 0.09 0.00 0.00 -0.04 3.95 4.01 1h6fB1 SER 224 HB3 0.12 0.03 0.06 -0.04 3.93 4.10 1h6fB1 MET 225 H 0.21 0.76 0.33 -0.55 8.47 9.23 1h6fB1 MET 225 HA 0.20 0.03 0.38 -0.75 4.52 4.38 1h6fB1 MET 225 HB2 0.25 0.17 0.18 -0.04 2.15 2.71 1h6fB1 MET 225 HB3 0.29 0.15 0.28 -0.04 2.03 2.72 1h6fB1 MET 225 HG2 0.22 -0.14 -0.36 -0.04 2.63 2.31 1h6fB1 MET 225 HG3 0.23 0.03 -0.01 -0.04 2.56 2.76 1h6fB1 MET 225 HE3 0.40 0.02 0.02 -0.04 2.10 2.51 1h6fB1 HIS 226 H 0.30 0.23 -0.02 -0.55 8.41 8.38 1h6fB1 HIS 226 HA 0.06 0.21 0.94 -0.75 4.63 5.08 1h6fB1 HIS 226 HB2 0.10 0.13 0.06 -0.04 3.26 3.52 1h6fB1 HIS 226 HB3 -0.32 -0.01 0.13 -0.04 3.20 2.95 1h6fB1 HIS 226 HD2 -0.03 0.04 0.03 -0.04 6.97 6.97 1h6fB1 HIS 226 HE1 0.06 0.01 -0.02 -0.04 7.75 7.75 1h6fB1 LYS 227 H -0.21 0.20 0.21 -0.55 8.42 8.07 1h6fB1 LYS 227 HA -0.39 0.30 1.05 -0.75 4.32 4.53 1h6fB1 LYS 227 HB2 -0.57 -0.01 -0.09 -0.04 1.87 1.15 1h6fB1 LYS 227 HB3 -0.17 -0.09 0.06 -0.04 1.79 1.55 1h6fB1 LYS 227 HG2 -0.26 0.02 -0.19 -0.04 1.46 0.98 1h6fB1 LYS 227 HG3 -0.36 0.07 -0.17 -0.04 1.46 0.97 1h6fB1 LYS 227 HD2 -0.12 -0.06 -0.14 -0.04 1.69 1.33 1h6fB1 LYS 227 HD3 -0.14 0.04 -0.13 -0.04 1.68 1.41 1h6fB1 LYS 227 HE2 -0.40 0.05 -0.16 -0.04 2.99 2.43 1h6fB1 LYS 227 HE3 -1.01 -0.05 -0.16 -0.04 2.99 1.73 1h6fB1 TYR 228 H -0.47 0.84 0.43 -0.55 8.29 8.53 1h6fB1 TYR 228 HA -0.24 0.14 1.13 -0.75 4.56 4.84 1h6fB1 TYR 228 HB2 -1.36 0.03 -0.05 -0.04 3.06 1.63 1h6fB1 TYR 228 HB3 -0.47 0.01 -0.21 -0.04 2.98 2.28 1h6fB1 TYR 228 HD2 -0.16 0.04 -0.40 -0.04 7.15 6.58 1h6fB1 TYR 228 HE2 0.01 0.09 -0.07 -0.04 6.85 6.83 1h6fB1 GLN 229 H -0.05 0.84 0.23 -0.55 8.47 8.95 1h6fB1 GLN 229 HA -0.11 0.22 0.99 -0.75 4.36 4.70 1h6fB1 GLN 229 HB2 -0.08 -0.04 -0.07 -0.04 2.15 1.92 1h6fB1 GLN 229 HB3 -0.06 0.03 0.04 -0.04 2.02 1.99 1h6fB1 GLN 229 HG2 -0.06 -0.08 -0.10 -0.04 2.40 2.13 1h6fB1 GLN 229 HG3 -0.07 0.20 -0.39 -0.04 2.39 2.09 1h6fB1 GLN 229 HE21 -0.04 0.17 -0.17 -0.04 6.97 6.89 1h6fB1 GLN 229 HE22 -0.04 0.53 0.01 -0.04 7.69 8.15 1h6fB1 PRO 230 HA -0.14 0.13 0.66 -0.51 4.44 4.58 1h6fB1 PRO 230 HB2 -0.41 -0.05 -0.03 -0.04 2.28 1.75 1h6fB1 PRO 230 HB3 -0.50 0.01 0.04 -0.04 2.02 1.54 1h6fB1 PRO 230 HG2 0.06 0.11 0.01 -0.04 2.03 2.17 1h6fB1 PRO 230 HG3 0.27 -0.00 -0.04 -0.04 2.03 2.22 1h6fB1 PRO 230 HD2 -0.04 0.03 -0.06 -0.04 3.68 3.57 1h6fB1 PRO 230 HD3 -0.00 0.21 -0.01 -0.04 3.65 3.80 1h6fB1 ARG 231 H -0.27 0.64 0.41 -0.55 8.46 8.70 1h6fB1 ARG 231 HA -0.13 0.20 0.86 -0.75 4.34 4.52 1h6fB1 ARG 231 HB2 -0.11 -0.09 -0.03 -0.04 1.90 1.63 1h6fB1 ARG 231 HB3 -0.26 -0.01 -0.10 -0.04 1.80 1.39 1h6fB1 ARG 231 HG2 -0.07 0.08 -0.29 -0.04 1.67 1.34 1h6fB1 ARG 231 HG3 -0.05 0.08 -0.34 -0.04 1.67 1.32 1h6fB1 ARG 231 HD2 0.00 -0.03 -0.15 -0.04 3.22 3.00 1h6fB1 ARG 231 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.03 1h6fB1 PHE 232 H 0.08 0.49 0.28 -0.55 8.34 8.63 1h6fB1 PHE 232 HA -0.21 0.27 1.01 -0.75 4.62 4.94 1h6fB1 PHE 232 HB2 0.42 -0.02 -0.03 -0.04 3.15 3.48 1h6fB1 PHE 232 HB3 0.30 -0.01 0.12 -0.04 3.06 3.43 1h6fB1 PHE 232 HD2 0.08 -0.01 -0.08 -0.04 7.28 7.23 1h6fB1 PHE 232 HE2 0.01 -0.05 -0.14 -0.04 7.38 7.17 1h6fB1 PHE 232 HZ -0.22 -0.04 -0.10 -0.04 7.32 6.93 1h6fB1 HIS 233 H -0.66 0.74 0.37 -0.55 8.41 8.31 1h6fB1 HIS 233 HA -0.08 0.37 1.14 -0.75 4.63 5.30 1h6fB1 HIS 233 HB2 -0.10 -0.09 -0.10 -0.04 3.26 2.94 1h6fB1 HIS 233 HB3 0.09 0.01 -0.12 -0.04 3.20 3.13 1h6fB1 HIS 233 HD2 0.02 -0.05 -0.52 -0.04 6.97 6.38 1h6fB1 HIS 233 HE1 -0.01 0.01 -0.21 -0.04 7.75 7.49 1h6fB1 ILE 234 H 0.02 0.61 0.33 -0.55 8.25 8.66 1h6fB1 ILE 234 HA -0.26 0.19 1.06 -0.75 4.18 4.42 1h6fB1 ILE 234 HB 0.14 -0.01 0.14 -0.04 1.89 2.12 1h6fB1 ILE 234 HG12 -0.19 0.03 -0.08 -0.04 1.49 1.21 1h6fB1 ILE 234 HG13 -0.25 -0.03 -0.31 -0.04 1.21 0.58 1h6fB1 ILE 234 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 1h6fB1 ILE 234 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.62 1h6fB1 VAL 235 H -0.10 0.68 0.30 -0.55 8.24 8.57 1h6fB1 VAL 235 HA -0.13 0.28 0.96 -0.75 4.13 4.48 1h6fB1 VAL 235 HB -0.22 0.01 0.13 -0.04 2.12 2.00 1h6fB1 VAL 235 HG13 -0.14 -0.00 -0.26 -0.04 0.97 0.52 1h6fB1 VAL 235 HG23 -0.96 0.02 -0.27 -0.04 0.95 -0.31 1h6fB1 ARG 236 H -0.03 0.27 0.09 -0.55 8.46 8.24 1h6fB1 ARG 236 HA -0.46 0.18 0.81 -0.75 4.34 4.11 1h6fB1 ARG 236 HB2 -0.09 -0.03 0.10 -0.04 1.90 1.84 1h6fB1 ARG 236 HB3 -0.10 0.01 0.27 -0.04 1.80 1.94 1h6fB1 ARG 236 HG2 -0.25 -0.01 -0.01 -0.04 1.67 1.36 1h6fB1 ARG 236 HG3 -0.83 0.05 0.02 -0.04 1.67 0.86 1h6fB1 ARG 236 HD2 -0.06 -0.04 0.03 -0.04 3.22 3.12 1h6fB1 ARG 236 HD3 -0.07 0.03 0.06 -0.04 3.22 3.20 1h6fB1 ALA 237 H -0.08 0.44 0.09 -0.55 8.40 8.30 1h6fB1 ALA 237 HA -0.05 0.05 0.54 -0.75 4.34 4.13 1h6fB1 ALA 237 HB3 -0.02 0.03 -0.14 -0.04 1.41 1.24 1h6fB1 ASN 238 H -0.02 0.16 0.07 -0.55 8.53 8.20 1h6fB1 ASN 238 HA 0.03 0.21 0.67 -0.75 4.76 4.91 1h6fB1 ASN 238 HB2 0.01 0.04 0.17 -0.04 2.88 3.06 1h6fB1 ASN 238 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1h6fB1 ASN 238 HD21 -0.01 0.03 0.01 -0.04 7.03 7.01 1h6fB1 ASN 238 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1h6fB1 ASP 239 H 0.02 0.19 -0.36 -0.55 8.40 7.71 1h6fB1 ASP 239 HA 0.03 0.18 0.63 -0.75 4.63 4.71 1h6fB1 ASP 239 HB2 0.01 0.15 -0.11 -0.04 2.71 2.72 1h6fB1 ASP 239 HB3 0.01 -0.03 -0.06 -0.04 2.70 2.58 1h6fB1 ILE 240 H 0.05 0.24 0.08 -0.55 8.25 8.07 1h6fB1 ILE 240 HA 0.06 0.11 0.28 -0.75 4.18 3.88 1h6fB1 ILE 240 HB 0.05 -0.01 0.06 -0.04 1.89 1.95 1h6fB1 ILE 240 HG12 0.09 0.02 -0.07 -0.04 1.49 1.50 1h6fB1 ILE 240 HG13 0.07 -0.06 -0.00 -0.04 1.21 1.18 1h6fB1 ILE 240 HG23 0.06 0.01 -0.06 -0.04 0.93 0.90 1h6fB1 ILE 240 HD13 0.07 0.05 -0.02 -0.04 0.88 0.94 1h6fB1 LEU 241 H 0.03 0.06 -0.22 -0.55 8.37 7.71 1h6fB1 LEU 241 HA 0.06 0.14 0.42 -0.75 4.35 4.22 1h6fB1 LEU 241 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 1h6fB1 LEU 241 HB3 0.02 0.05 0.05 -0.04 1.64 1.72 1h6fB1 LEU 241 HG 0.02 -0.06 0.02 -0.04 1.64 1.59 1h6fB1 LEU 241 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1h6fB1 LEU 241 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1h6fB1 LYS 242 H 0.04 0.28 -0.51 -0.55 8.42 7.68 1h6fB1 LYS 242 HA 0.06 0.20 0.76 -0.75 4.32 4.59 1h6fB1 LYS 242 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 1h6fB1 LYS 242 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 1h6fB1 LYS 242 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.33 1h6fB1 LYS 242 HG3 0.02 0.03 -0.05 -0.04 1.46 1.42 1h6fB1 LYS 242 HD2 -0.00 -0.12 -0.05 -0.04 1.69 1.48 1h6fB1 LYS 242 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1h6fB1 LYS 242 HE2 -0.04 0.05 -0.07 -0.04 2.99 2.89 1h6fB1 LYS 242 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.79 1h6fB1 LEU 243 H 0.11 0.35 -0.42 -0.55 8.37 7.87 1h6fB1 LEU 243 HA 0.13 0.06 0.49 -0.75 4.35 4.28 1h6fB1 LEU 243 HB2 0.12 0.12 0.10 -0.04 1.64 1.94 1h6fB1 LEU 243 HB3 0.23 -0.01 -0.08 -0.04 1.64 1.74 1h6fB1 LEU 243 HG 0.06 0.02 0.01 -0.04 1.64 1.69 1h6fB1 LEU 243 HD13 0.09 -0.00 -0.05 -0.04 0.93 0.93 1h6fB1 LEU 243 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 1h6fB1 PRO 244 HA -0.02 0.10 0.36 -0.51 4.44 4.37 1h6fB1 PRO 244 HB2 -0.27 0.03 0.01 -0.04 2.28 2.01 1h6fB1 PRO 244 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 1h6fB1 PRO 244 HG2 0.53 0.03 -0.04 -0.04 2.03 2.51 1h6fB1 PRO 244 HG3 0.18 0.03 0.04 -0.04 2.03 2.24 1h6fB1 PRO 244 HD2 0.19 0.04 -0.12 -0.04 3.68 3.75 1h6fB1 PRO 244 HD3 0.11 0.11 0.08 -0.04 3.65 3.91 1h6fB1 TYR 245 H 0.35 0.01 -0.92 -0.55 8.29 7.18 1h6fB1 TYR 245 HA 0.03 0.20 0.87 -0.75 4.56 4.90 1h6fB1 TYR 245 HB2 0.02 0.02 -0.08 -0.04 3.06 2.97 1h6fB1 TYR 245 HB3 0.02 -0.04 0.05 -0.04 2.98 2.97 1h6fB1 TYR 245 HD2 0.01 -0.02 -0.10 -0.04 7.15 7.00 1h6fB1 TYR 245 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 1h6fB1 SER 246 H 0.20 0.16 -0.05 -0.55 8.46 8.22 1h6fB1 SER 246 HA 0.10 0.02 0.61 -0.75 4.49 4.47 1h6fB1 SER 246 HB2 0.10 0.03 0.19 -0.04 3.95 4.23 1h6fB1 SER 246 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.81 1h6fB1 THR 247 H 0.07 0.09 0.17 -0.55 8.28 8.05 1h6fB1 THR 247 HA 0.15 0.14 0.73 -0.75 4.39 4.66 1h6fB1 THR 247 HB 0.05 -0.05 0.17 -0.04 4.32 4.45 1h6fB1 THR 247 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.08 1h6fB1 PHE 248 H 0.32 0.18 0.14 -0.55 8.34 8.42 1h6fB1 PHE 248 HA 0.01 0.20 0.78 -0.75 4.62 4.86 1h6fB1 PHE 248 HB2 -0.04 -0.01 0.05 -0.04 3.15 3.11 1h6fB1 PHE 248 HB3 0.00 -0.02 -0.23 -0.04 3.06 2.77 1h6fB1 PHE 248 HD2 -0.21 0.02 -0.26 -0.04 7.28 6.78 1h6fB1 PHE 248 HE2 -0.19 0.11 -0.16 -0.04 7.38 7.10 1h6fB1 PHE 248 HZ -0.09 -0.04 -0.17 -0.04 7.32 6.98 1h6fB1 ARG 249 H 0.08 0.52 0.29 -0.55 8.46 8.80 1h6fB1 ARG 249 HA -0.00 0.14 0.87 -0.75 4.34 4.60 1h6fB1 ARG 249 HB2 0.16 0.02 0.23 -0.04 1.90 2.27 1h6fB1 ARG 249 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 1h6fB1 ARG 249 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 1h6fB1 ARG 249 HG3 0.06 0.01 -0.16 -0.04 1.67 1.54 1h6fB1 ARG 249 HD2 0.14 0.00 -0.02 -0.04 3.22 3.31 1h6fB1 ARG 249 HD3 0.07 0.01 -0.02 -0.04 3.22 3.24 1h6fB1 THR 250 H -0.11 0.21 0.10 -0.55 8.28 7.93 1h6fB1 THR 250 HA 0.04 0.32 1.06 -0.75 4.39 5.05 1h6fB1 THR 250 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 1h6fB1 THR 250 HG23 -0.08 -0.00 -0.24 -0.04 1.22 0.86 1h6fB1 TYR 251 H 0.12 0.79 0.32 -0.55 8.29 8.98 1h6fB1 TYR 251 HA -0.10 0.14 0.99 -0.75 4.56 4.84 1h6fB1 TYR 251 HB2 0.35 -0.03 0.10 -0.04 3.06 3.43 1h6fB1 TYR 251 HB3 -0.03 0.02 -0.06 -0.04 2.98 2.87 1h6fB1 TYR 251 HD2 0.01 0.09 -0.12 -0.04 7.15 7.09 1h6fB1 TYR 251 HE2 0.03 0.03 -0.14 -0.04 6.85 6.73 1h6fB1 LEU 252 H -0.21 0.20 0.17 -0.55 8.37 7.98 1h6fB1 LEU 252 HA -0.08 0.21 0.88 -0.75 4.35 4.61 1h6fB1 LEU 252 HB2 -0.16 -0.01 0.09 -0.04 1.64 1.52 1h6fB1 LEU 252 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.48 1h6fB1 LEU 252 HG -0.11 -0.02 -0.16 -0.04 1.64 1.30 1h6fB1 LEU 252 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.78 1h6fB1 LEU 252 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.67 1h6fB1 PHE 253 H 0.05 0.34 0.06 -0.55 8.34 8.24 1h6fB1 PHE 253 HA -0.07 0.18 0.79 -0.75 4.62 4.76 1h6fB1 PHE 253 HB2 -0.03 0.06 0.13 -0.04 3.15 3.26 1h6fB1 PHE 253 HB3 -0.22 -0.06 0.06 -0.04 3.06 2.80 1h6fB1 PHE 253 HD2 0.07 0.01 -0.08 -0.04 7.28 7.24 1h6fB1 PHE 253 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.24 1h6fB1 PHE 253 HZ -0.07 0.06 -0.31 -0.04 7.32 6.95 1h6fB1 PRO 254 HA -0.07 0.10 0.41 -0.51 4.44 4.37 1h6fB1 PRO 254 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.21 1h6fB1 PRO 254 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1h6fB1 PRO 254 HG2 -0.04 0.06 0.04 -0.04 2.03 2.04 1h6fB1 PRO 254 HG3 -0.06 0.05 0.00 -0.04 2.03 1.98 1h6fB1 PRO 254 HD2 -0.05 0.09 0.14 -0.04 3.68 3.82 1h6fB1 PRO 254 HD3 -0.13 0.26 -0.22 -0.04 3.65 3.52 1h6fB1 GLU 255 H -0.13 0.07 -0.35 -0.55 8.60 7.65 1h6fB1 GLU 255 HA -0.99 0.14 0.53 -0.75 4.29 3.22 1h6fB1 GLU 255 HB2 -0.09 0.03 0.03 -0.04 2.09 2.03 1h6fB1 GLU 255 HB3 -0.12 -0.02 0.04 -0.04 1.99 1.85 1h6fB1 GLU 255 HG2 -0.28 0.08 -0.24 -0.04 2.34 1.86 1h6fB1 GLU 255 HG3 -0.04 -0.02 -0.07 -0.04 2.34 2.17 1h6fB1 THR 256 H -0.24 0.47 -0.34 -0.55 8.28 7.62 1h6fB1 THR 256 HA -0.65 0.17 0.76 -0.75 4.39 3.91 1h6fB1 THR 256 HB -0.82 -0.02 0.11 -0.04 4.32 3.54 1h6fB1 THR 256 HG23 -1.39 -0.04 -0.08 -0.04 1.22 -0.33 1h6fB1 GLU 257 H -0.11 0.28 -0.21 -0.55 8.60 8.02 1h6fB1 GLU 257 HA -0.05 0.20 0.65 -0.75 4.29 4.34 1h6fB1 GLU 257 HB2 -0.04 -0.06 0.18 -0.04 2.09 2.13 1h6fB1 GLU 257 HB3 0.07 0.03 0.15 -0.04 1.99 2.21 1h6fB1 GLU 257 HG2 -0.07 -0.01 -0.19 -0.04 2.34 2.03 1h6fB1 GLU 257 HG3 -0.11 -0.01 -0.05 -0.04 2.34 2.12 1h6fB1 PHE 258 H -0.33 0.49 0.38 -0.55 8.34 8.33 1h6fB1 PHE 258 HA 0.02 0.19 0.63 -0.75 4.62 4.71 1h6fB1 PHE 258 HB2 0.08 -0.05 -0.34 -0.04 3.15 2.80 1h6fB1 PHE 258 HB3 0.16 0.12 -0.38 -0.04 3.06 2.91 1h6fB1 PHE 258 HD2 0.10 0.18 -0.46 -0.04 7.28 7.05 1h6fB1 PHE 258 HE2 0.04 -0.04 -0.20 -0.04 7.38 7.15 1h6fB1 PHE 258 HZ -0.05 -0.03 -0.20 -0.04 7.32 7.00 1h6fB1 ILE 259 H 0.05 0.70 0.28 -0.55 8.25 8.74 1h6fB1 ILE 259 HA -0.19 0.24 0.96 -0.75 4.18 4.44 1h6fB1 ILE 259 HB -0.69 0.04 0.09 -0.04 1.89 1.28 1h6fB1 ILE 259 HG12 -0.74 -0.02 -0.23 -0.04 1.49 0.46 1h6fB1 ILE 259 HG13 -0.65 0.01 -0.24 -0.04 1.21 0.29 1h6fB1 ILE 259 HG23 -0.67 -0.00 -0.21 -0.04 0.93 0.01 1h6fB1 ILE 259 HD13 -1.71 -0.01 -0.16 -0.04 0.88 -1.04 1h6fB1 ALA 260 H 0.22 0.56 0.29 -0.55 8.40 8.93 1h6fB1 ALA 260 HA 0.30 0.24 0.62 -0.75 4.34 4.74 1h6fB1 ALA 260 HB3 0.31 0.02 -0.02 -0.04 1.41 1.69 1h6fB1 VAL 261 H 0.11 0.78 0.33 -0.55 8.24 8.91 1h6fB1 VAL 261 HA 0.15 0.05 0.76 -0.75 4.13 4.33 1h6fB1 VAL 261 HB 0.14 -0.01 0.09 -0.04 2.12 2.30 1h6fB1 VAL 261 HG13 0.33 0.01 -0.26 -0.04 0.97 1.01 1h6fB1 VAL 261 HG23 0.05 -0.02 -0.49 -0.04 0.95 0.45 1h6fB1 THR 262 H 0.06 0.16 0.18 -0.55 8.28 8.13 1h6fB1 THR 262 HA -0.02 0.27 1.07 -0.75 4.39 4.96 1h6fB1 THR 262 HB -0.00 0.02 0.17 -0.04 4.32 4.46 1h6fB1 THR 262 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 1h6fB1 ALA 263 H -0.00 0.16 0.04 -0.55 8.40 8.04 1h6fB1 ALA 263 HA -0.20 0.12 0.55 -0.75 4.34 4.06 1h6fB1 ALA 263 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.33 1h6fB1 TYR 264 H -0.30 0.14 0.02 -0.55 8.29 7.60 1h6fB1 TYR 264 HA 0.04 0.01 0.31 -0.75 4.56 4.16 1h6fB1 TYR 264 HB2 -0.02 0.03 -0.05 -0.04 3.06 2.97 1h6fB1 TYR 264 HB3 -0.01 -0.01 -0.18 -0.04 2.98 2.74 1h6fB1 TYR 264 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.05 1h6fB1 TYR 264 HE2 0.01 0.09 -0.14 -0.04 6.85 6.77 1h6fB1 GLN 265 H 0.10 0.06 0.15 -0.55 8.47 8.23 1h6fB1 GLN 265 HA -0.10 0.19 0.67 -0.75 4.36 4.36 1h6fB1 GLN 265 HB2 -0.58 -0.02 0.14 -0.04 2.15 1.66 1h6fB1 GLN 265 HB3 -0.98 0.00 0.03 -0.04 2.02 1.03 1h6fB1 GLN 265 HG2 0.08 0.06 0.00 -0.04 2.40 2.51 1h6fB1 GLN 265 HG3 -0.09 -0.00 0.02 -0.04 2.39 2.28 1h6fB1 GLN 265 HE21 0.06 -0.00 0.02 -0.04 6.97 7.01 1h6fB1 GLN 265 HE22 0.10 0.01 0.00 -0.04 7.69 7.75 1h6fB1 ASN 266 H -0.23 0.08 0.09 -0.55 8.53 7.91 1h6fB1 ASN 266 HA -0.17 0.14 0.58 -0.75 4.76 4.56 1h6fB1 ASN 266 HB2 -0.52 0.09 0.06 -0.04 2.88 2.47 1h6fB1 ASN 266 HB3 -0.06 0.01 0.22 -0.04 2.79 2.92 1h6fB1 ASN 266 HD21 0.13 0.04 0.08 -0.04 7.03 7.23 1h6fB1 ASN 266 HD22 0.18 0.29 0.11 -0.04 7.74 8.28 1h6fB1 ASP 267 H -0.00 0.29 0.19 -0.55 8.40 8.33 1h6fB1 ASP 267 HA -0.03 0.05 0.36 -0.75 4.63 4.25 1h6fB1 ASP 267 HB2 0.00 0.02 0.09 -0.04 2.71 2.79 1h6fB1 ASP 267 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 1h6fB1 LYS 268 H -0.00 0.10 -0.33 -0.55 8.42 7.63 1h6fB1 LYS 268 HA -0.04 0.10 0.48 -0.75 4.32 4.11 1h6fB1 LYS 268 HB2 0.01 0.04 0.03 -0.04 1.87 1.92 1h6fB1 LYS 268 HB3 -0.02 0.07 0.01 -0.04 1.79 1.81 1h6fB1 LYS 268 HG2 0.01 0.09 0.02 -0.04 1.46 1.54 1h6fB1 LYS 268 HG3 -0.01 0.02 0.01 -0.04 1.46 1.43 1h6fB1 LYS 268 HD2 0.04 -0.07 0.04 -0.04 1.69 1.65 1h6fB1 LYS 268 HD3 0.03 0.08 0.02 -0.04 1.68 1.77 1h6fB1 LYS 268 HE2 0.00 0.09 -0.08 -0.04 2.99 2.96 1h6fB1 LYS 268 HE3 -0.01 -0.24 -0.43 -0.04 2.99 2.27 1h6fB1 ILE 269 H -0.05 0.29 -0.19 -0.55 8.25 7.75 1h6fB1 ILE 269 HA -0.05 0.13 0.51 -0.75 4.18 4.01 1h6fB1 ILE 269 HB -0.08 0.05 0.18 -0.04 1.89 2.00 1h6fB1 ILE 269 HG12 0.18 0.02 -0.09 -0.04 1.49 1.56 1h6fB1 ILE 269 HG13 0.07 -0.08 -0.04 -0.04 1.21 1.12 1h6fB1 ILE 269 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.78 1h6fB1 ILE 269 HD13 0.20 0.09 0.06 -0.04 0.88 1.20 1h6fB1 THR 270 H -0.18 0.26 -0.13 -0.55 8.28 7.67 1h6fB1 THR 270 HA -0.52 0.03 0.26 -0.75 4.39 3.40 1h6fB1 THR 270 HB -0.08 0.12 0.05 -0.04 4.32 4.37 1h6fB1 THR 270 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.13 1h6fB1 GLN 271 H -0.09 0.43 -0.29 -0.55 8.47 7.98 1h6fB1 GLN 271 HA -0.05 0.04 0.46 -0.75 4.36 4.06 1h6fB1 GLN 271 HB2 -0.05 0.06 0.13 -0.04 2.15 2.24 1h6fB1 GLN 271 HB3 -0.07 0.10 0.08 -0.04 2.02 2.09 1h6fB1 GLN 271 HG2 -0.04 -0.01 0.00 -0.04 2.40 2.31 1h6fB1 GLN 271 HG3 -0.05 -0.01 -0.08 -0.04 2.39 2.22 1h6fB1 GLN 271 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 1h6fB1 GLN 271 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 1h6fB1 LEU 272 H -0.15 0.40 -0.26 -0.55 8.37 7.82 1h6fB1 LEU 272 HA -0.17 0.02 0.36 -0.75 4.35 3.81 1h6fB1 LEU 272 HB2 -0.48 0.13 0.17 -0.04 1.64 1.42 1h6fB1 LEU 272 HB3 -1.08 -0.04 -0.04 -0.04 1.64 0.44 1h6fB1 LEU 272 HG -0.25 0.03 0.03 -0.04 1.64 1.41 1h6fB1 LEU 272 HD13 -0.53 -0.01 -0.13 -0.04 0.93 0.21 1h6fB1 LEU 272 HD23 -0.30 -0.02 -0.03 -0.04 0.89 0.50 1h6fB1 LYS 273 H -0.01 0.46 -0.22 -0.55 8.42 8.10 1h6fB1 LYS 273 HA 0.24 0.02 0.31 -0.75 4.32 4.14 1h6fB1 LYS 273 HB2 -0.06 0.09 0.12 -0.04 1.87 1.98 1h6fB1 LYS 273 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1h6fB1 LYS 273 HG2 0.18 0.15 0.03 -0.04 1.46 1.78 1h6fB1 LYS 273 HG3 -0.43 -0.12 -0.06 -0.04 1.46 0.81 1h6fB1 LYS 273 HD2 0.16 -0.07 0.01 -0.04 1.69 1.75 1h6fB1 LYS 273 HD3 0.23 -0.00 -0.05 -0.04 1.68 1.82 1h6fB1 LYS 273 HE2 -0.10 -0.03 0.09 -0.04 2.99 2.90 1h6fB1 LYS 273 HE3 -0.02 -0.15 0.02 -0.04 2.99 2.80 1h6fB1 ILE 274 H -0.04 0.54 -0.13 -0.55 8.25 8.08 1h6fB1 ILE 274 HA 0.01 -0.01 0.34 -0.75 4.18 3.77 1h6fB1 ILE 274 HB -0.01 0.06 0.14 -0.04 1.89 2.05 1h6fB1 ILE 274 HG12 -0.02 0.12 0.08 -0.04 1.49 1.63 1h6fB1 ILE 274 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.09 1h6fB1 ILE 274 HG23 0.08 0.05 -0.38 -0.04 0.93 0.64 1h6fB1 ILE 274 HD13 0.14 -0.03 0.01 -0.04 0.88 0.96 1h6fB1 ASP 275 H -0.04 0.63 -0.15 -0.55 8.40 8.30 1h6fB1 ASP 275 HA -0.02 0.05 0.36 -0.75 4.63 4.26 1h6fB1 ASP 275 HB2 -0.05 0.07 0.08 -0.04 2.71 2.76 1h6fB1 ASP 275 HB3 -0.03 -0.07 0.04 -0.04 2.70 2.60 1h6fB1 ASN 276 H -0.04 0.28 -0.50 -0.55 8.53 7.72 1h6fB1 ASN 276 HA 0.02 0.15 0.95 -0.75 4.76 5.13 1h6fB1 ASN 276 HB2 0.28 0.17 0.05 -0.04 2.88 3.33 1h6fB1 ASN 276 HB3 0.30 -0.12 0.02 -0.04 2.79 2.96 1h6fB1 ASN 276 HD21 -0.07 -0.09 -0.07 -0.04 7.03 6.76 1h6fB1 ASN 276 HD22 -0.03 0.47 0.08 -0.04 7.74 8.21 1h6fB1 ASN 277 H -0.31 0.64 0.06 -0.55 8.53 8.37 1h6fB1 ASN 277 HA -0.52 0.16 0.82 -0.75 4.76 4.48 1h6fB1 ASN 277 HB2 -2.01 0.02 0.09 -0.04 2.88 0.94 1h6fB1 ASN 277 HB3 -0.47 0.05 0.17 -0.04 2.79 2.50 1h6fB1 ASN 277 HD21 0.06 0.01 -0.05 -0.04 7.03 7.01 1h6fB1 ASN 277 HD22 -0.31 0.04 -0.04 -0.04 7.74 7.39 1h6fB1 PRO 278 HA -0.13 0.10 0.36 -0.51 4.44 4.27 1h6fB1 PRO 278 HB2 -0.41 -0.02 0.04 -0.04 2.28 1.85 1h6fB1 PRO 278 HB3 -0.21 0.02 0.07 -0.04 2.02 1.87 1h6fB1 PRO 278 HG2 -0.11 0.01 0.09 -0.04 2.03 1.98 1h6fB1 PRO 278 HG3 -0.09 0.08 0.07 -0.04 2.03 2.05 1h6fB1 PRO 278 HD2 -0.05 0.02 0.24 -0.04 3.68 3.85 1h6fB1 PRO 278 HD3 -0.02 0.45 0.35 -0.04 3.65 4.39 1h6fB1 PHE 279 H -0.08 0.12 -0.26 -0.55 8.34 7.56 1h6fB1 PHE 279 HA -0.04 0.08 0.45 -0.75 4.62 4.36 1h6fB1 PHE 279 HB2 -0.05 0.01 -0.01 -0.04 3.15 3.05 1h6fB1 PHE 279 HB3 -0.02 0.01 0.03 -0.04 3.06 3.04 1h6fB1 PHE 279 HD2 -0.01 0.01 0.02 -0.04 7.28 7.26 1h6fB1 PHE 279 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 1h6fB1 PHE 279 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1h6fB1 ALA 280 H -0.01 0.52 -0.38 -0.55 8.40 7.99 1h6fB1 ALA 280 HA 0.14 0.12 0.80 -0.75 4.34 4.66 1h6fB1 ALA 280 HB3 0.08 0.04 0.05 -0.04 1.41 1.53 1h6fB1 LYS 281 H -0.04 0.43 -0.27 -0.55 8.42 7.98 1h6fB1 LYS 281 HA -0.02 0.18 0.23 -0.75 4.32 3.96 1h6fB1 LYS 281 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.84 1h6fB1 LYS 281 HB3 -0.07 0.05 0.10 -0.04 1.79 1.83 1h6fB1 LYS 281 HG2 -0.08 0.21 0.09 -0.04 1.46 1.64 1h6fB1 LYS 281 HG3 -0.07 -0.03 -0.24 -0.04 1.46 1.07 1h6fB1 LYS 281 HD2 -0.07 -0.05 -0.02 -0.04 1.69 1.51 1h6fB1 LYS 281 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.53 1h6fB1 LYS 281 HE2 -0.08 0.01 0.03 -0.04 2.99 2.91 1h6fB1 LYS 281 HE3 -0.11 0.08 0.08 -0.04 2.99 2.99 1h6fB1 GLY 282 H -0.13 0.13 -0.45 -0.55 8.43 7.44 1h6fB1 GLY 282 HA2 -0.16 0.06 0.39 -0.51 4.01 3.79 1h6fB1 GLY 282 HA3 -0.33 0.00 0.23 -0.51 4.01 3.40 1h6fB1 PHE 283 H -0.04 0.46 -0.31 -0.55 8.34 7.89 1h6fB1 PHE 283 HA -0.01 0.14 0.76 -0.75 4.62 4.76 1h6fB1 PHE 283 HB2 -0.01 0.14 0.06 -0.04 3.15 3.30 1h6fB1 PHE 283 HB3 -0.00 -0.07 0.11 -0.04 3.06 3.06 1h6fB1 PHE 283 HD2 0.00 0.05 0.02 -0.04 7.28 7.32 1h6fB1 PHE 283 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.31 1h6fB1 PHE 283 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.24 1h6fB1 ARG 284 H 0.02 0.43 -0.36 -0.55 8.46 8.00 1h6fB1 ARG 284 HA 0.04 -0.00 0.49 -0.75 4.34 4.11 1h6fB1 ARG 284 HB2 -0.01 0.19 0.12 -0.04 1.90 2.16 1h6fB1 ARG 284 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.70 1h6fB1 ARG 284 HG2 -0.00 -0.08 -0.11 -0.04 1.67 1.44 1h6fB1 ARG 284 HG3 0.01 0.02 -0.09 -0.04 1.67 1.57 1h6fB1 ARG 284 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 1h6fB1 ARG 284 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1h6fB1 ASP 285 H 0.01 0.09 0.04 -0.55 8.40 7.99 1h6fB1 ASP 285 HA 0.02 0.11 0.14 -0.75 4.63 4.15 1h6fB1 ASP 285 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 1h6fB1 ASP 285 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72