============================================================================= 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 5 0.900 18.840 80.997 53.362 -99.200 -91.000 TRP 12 1.040 9.493 86.557 53.375 -99.200 -91.000 TRP6 12 1.020 7.160 86.560 52.906 -99.200 -91.000 PHE 15 1.000 6.305 93.450 54.512 -99.200 -91.000 HIS 16 0.900 5.153 85.847 61.361 -99.200 -91.000 PHE 32 1.000 7.764 93.743 48.506 -99.200 -91.000 PHE 35 1.000 8.080 80.527 49.831 -99.200 -91.000 TYR 48 0.840 16.239 66.136 44.227 -99.200 -91.000 TYR 62 0.840 -7.614 85.079 61.530 -99.200 -91.000 PHE 64 1.000 -5.815 95.831 62.187 -99.200 -91.000 HIS 65 0.900 -13.001 95.970 67.427 -99.200 -91.000 TRP 69 1.040 -4.660 91.310 61.091 -99.200 -91.000 TRP6 69 1.020 -6.456 91.371 59.571 -99.200 -91.000 TYR 84 0.840 1.312 79.073 41.232 -99.200 -91.000 HIS 86 0.900 11.406 77.084 39.022 -99.200 -91.000 TRP 96 1.040 15.692 71.588 40.853 -99.200 -91.000 TRP6 96 1.020 14.300 73.283 40.003 -99.200 -91.000 PHE 103 1.000 7.747 77.887 42.924 -99.200 -91.000 HIS 104 0.900 10.311 85.138 38.400 -99.200 -91.000 HIS 116 0.900 -7.215 85.292 34.061 -99.200 -91.000 PHE 118 1.000 -4.660 85.387 37.672 -99.200 -91.000 HIS 125 0.900 -11.711 83.501 55.124 -99.200 -91.000 TYR 127 0.840 -5.768 81.958 52.451 -99.200 -91.000 PHE 131 1.000 10.764 74.924 47.526 -99.200 -91.000 HIS 132 0.900 4.332 71.489 48.534 -99.200 -91.000 TYR 144 0.840 0.374 58.049 39.665 -99.200 -91.000 PHE 147 1.000 3.798 66.855 45.913 -99.200 -91.000 TYR 150 0.840 11.841 71.058 52.466 -99.200 -91.000 PHE 152 1.000 11.121 78.231 54.586 -99.200 -91.000 PHE 157 1.000 -0.715 85.341 52.249 -99.200 -91.000 TYR 163 0.840 -1.422 96.593 51.890 -99.200 -91.000 PHE 178 1.000 7.224 96.751 40.013 -99.200 -91.000 PHE 182 1.000 1.425 105.632 46.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h6fA1 ASP 102 HA 0.05 -0.05 0.21 -0.75 4.63 4.10 1h6fA1 ASP 102 HB2 0.04 -0.07 0.03 -0.04 2.71 2.67 1h6fA1 ASP 102 HB3 0.06 0.09 -0.11 -0.04 2.70 2.70 1h6fA1 PRO 103 HA 0.00 0.17 0.49 -0.51 4.44 4.59 1h6fA1 PRO 103 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 1h6fA1 PRO 103 HB3 -0.02 -0.03 -0.05 -0.04 2.02 1.87 1h6fA1 PRO 103 HG2 0.17 -0.00 0.04 -0.04 2.03 2.20 1h6fA1 PRO 103 HG3 0.11 -0.04 0.03 -0.04 2.03 2.10 1h6fA1 PRO 103 HD2 0.08 0.03 0.17 -0.04 3.68 3.93 1h6fA1 PRO 103 HD3 0.08 0.10 0.16 -0.04 3.65 3.95 1h6fA1 LYS 104 H -0.03 0.37 0.22 -0.55 8.42 8.42 1h6fA1 LYS 104 HA 0.06 0.17 0.82 -0.75 4.32 4.61 1h6fA1 LYS 104 HB2 0.01 -0.09 0.01 -0.04 1.87 1.75 1h6fA1 LYS 104 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 1h6fA1 LYS 104 HG2 0.06 0.01 -0.11 -0.04 1.46 1.38 1h6fA1 LYS 104 HG3 0.04 0.30 -0.35 -0.04 1.46 1.41 1h6fA1 LYS 104 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.55 1h6fA1 LYS 104 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 1h6fA1 LYS 104 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 1h6fA1 LYS 104 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 1h6fA1 VAL 105 H -0.01 0.23 0.14 -0.55 8.24 8.05 1h6fA1 VAL 105 HA -0.11 0.26 1.05 -0.75 4.13 4.58 1h6fA1 VAL 105 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 1h6fA1 VAL 105 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.59 1h6fA1 VAL 105 HG23 -0.81 0.00 -0.27 -0.04 0.95 -0.17 1h6fA1 HIS 106 H 0.00 0.80 0.33 -0.55 8.41 8.99 1h6fA1 HIS 106 HA 0.01 0.12 0.89 -0.75 4.63 4.89 1h6fA1 HIS 106 HB2 -0.04 0.01 -0.07 -0.04 3.26 3.12 1h6fA1 HIS 106 HB3 -0.10 0.05 0.15 -0.04 3.20 3.26 1h6fA1 HIS 106 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.90 1h6fA1 HIS 106 HE1 -0.06 -0.10 -0.08 -0.04 7.75 7.46 1h6fA1 LEU 107 H -0.53 0.14 0.14 -0.55 8.37 7.57 1h6fA1 LEU 107 HA -0.85 0.18 0.73 -0.75 4.35 3.65 1h6fA1 LEU 107 HB2 -1.67 -0.00 0.05 -0.04 1.64 -0.02 1h6fA1 LEU 107 HB3 -0.61 -0.09 0.14 -0.04 1.64 1.05 1h6fA1 LEU 107 HG -0.44 0.18 -0.26 -0.04 1.64 1.07 1h6fA1 LEU 107 HD13 -1.18 0.05 0.04 -0.04 0.93 -0.20 1h6fA1 LEU 107 HD23 -0.67 -0.03 -0.06 -0.04 0.89 0.09 1h6fA1 GLU 108 H -0.40 0.70 0.34 -0.55 8.60 8.70 1h6fA1 GLU 108 HA -0.11 0.02 0.54 -0.75 4.29 3.98 1h6fA1 GLU 108 HB2 -0.14 0.08 -0.02 -0.04 2.09 1.97 1h6fA1 GLU 108 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 1h6fA1 GLU 108 HG2 -0.10 0.00 -0.23 -0.04 2.34 1.97 1h6fA1 GLU 108 HG3 -0.07 -0.00 -0.20 -0.04 2.34 2.03 1h6fA1 ALA 109 H -0.02 0.14 0.16 -0.55 8.40 8.13 1h6fA1 ALA 109 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 1h6fA1 ALA 109 HB3 -0.05 0.07 0.01 -0.04 1.41 1.40 1h6fA1 LYS 110 H -0.04 0.16 -0.21 -0.55 8.42 7.78 1h6fA1 LYS 110 HA 0.14 0.16 0.31 -0.75 4.32 4.17 1h6fA1 LYS 110 HB2 -0.16 0.18 0.02 -0.04 1.87 1.87 1h6fA1 LYS 110 HB3 -0.04 -0.04 0.06 -0.04 1.79 1.74 1h6fA1 LYS 110 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 1h6fA1 LYS 110 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1h6fA1 LYS 110 HD2 -0.07 0.00 0.02 -0.04 1.69 1.60 1h6fA1 LYS 110 HD3 -0.04 0.01 0.00 -0.04 1.68 1.62 1h6fA1 LYS 110 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 1h6fA1 LYS 110 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1h6fA1 GLU 111 H 0.03 0.08 -0.13 -0.55 8.60 8.03 1h6fA1 GLU 111 HA 0.05 0.09 0.41 -0.75 4.29 4.09 1h6fA1 GLU 111 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1h6fA1 GLU 111 HB3 0.02 0.07 0.02 -0.04 1.99 2.05 1h6fA1 GLU 111 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1h6fA1 GLU 111 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1h6fA1 LEU 112 H 0.03 0.13 -0.31 -0.55 8.37 7.66 1h6fA1 LEU 112 HA 0.01 0.07 0.48 -0.75 4.35 4.16 1h6fA1 LEU 112 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.61 1h6fA1 LEU 112 HB3 -0.12 0.16 0.13 -0.04 1.64 1.77 1h6fA1 LEU 112 HG 0.10 0.01 -0.23 -0.04 1.64 1.48 1h6fA1 LEU 112 HD13 0.03 0.00 0.02 -0.04 0.93 0.93 1h6fA1 LEU 112 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.75 1h6fA1 TRP 113 H 0.17 0.45 -0.01 -0.55 7.97 8.04 1h6fA1 TRP 113 HA 0.13 0.05 0.48 -0.75 4.62 4.53 1h6fA1 TRP 113 HB2 -0.06 -0.00 0.14 -0.04 3.23 3.26 1h6fA1 TRP 113 HB3 -0.02 0.06 -0.07 -0.04 3.23 3.16 1h6fA1 TRP 113 HD1 -0.20 0.11 -0.16 -0.04 7.22 6.93 1h6fA1 TRP 113 HE1 -0.28 0.04 0.01 -0.04 10.20 9.93 1h6fA1 TRP 113 HE3 0.01 0.06 0.12 -0.04 7.59 7.74 1h6fA1 TRP 113 HZ2 -0.07 -0.03 -0.53 -0.04 7.44 6.77 1h6fA1 TRP 113 HZ3 -0.03 0.05 -0.07 -0.04 7.13 7.05 1h6fA1 TRP 113 HH2 -0.07 -0.01 -0.14 -0.04 7.19 6.92 1h6fA1 ASP 114 H 0.21 0.57 -0.25 -0.55 8.40 8.38 1h6fA1 ASP 114 HA 0.24 0.01 0.40 -0.75 4.63 4.53 1h6fA1 ASP 114 HB2 0.10 0.10 0.15 -0.04 2.71 3.02 1h6fA1 ASP 114 HB3 0.11 -0.05 0.01 -0.04 2.70 2.73 1h6fA1 GLN 115 H 0.09 0.41 -0.15 -0.55 8.47 8.28 1h6fA1 GLN 115 HA 0.02 0.01 0.46 -0.75 4.36 4.09 1h6fA1 GLN 115 HB2 -0.10 0.13 0.19 -0.04 2.15 2.34 1h6fA1 GLN 115 HB3 -0.17 -0.04 -0.01 -0.04 2.02 1.75 1h6fA1 GLN 115 HG2 -0.00 0.11 0.09 -0.04 2.40 2.56 1h6fA1 GLN 115 HG3 -0.06 -0.04 0.02 -0.04 2.39 2.28 1h6fA1 GLN 115 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1h6fA1 GLN 115 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1h6fA1 PHE 116 H 0.23 0.47 -0.16 -0.55 8.34 8.33 1h6fA1 PHE 116 HA 0.05 0.01 0.44 -0.75 4.62 4.37 1h6fA1 PHE 116 HB2 0.07 0.15 0.21 -0.04 3.15 3.54 1h6fA1 PHE 116 HB3 0.10 -0.06 0.00 -0.04 3.06 3.06 1h6fA1 PHE 116 HD2 -0.12 0.04 -0.01 -0.04 7.28 7.15 1h6fA1 PHE 116 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.18 1h6fA1 PHE 116 HZ 0.16 -0.00 -0.36 -0.04 7.32 7.08 1h6fA1 HIS 117 H 0.43 0.72 0.01 -0.55 8.41 9.02 1h6fA1 HIS 117 HA 0.21 -0.08 0.40 -0.75 4.63 4.40 1h6fA1 HIS 117 HB2 0.26 0.32 0.25 -0.04 3.26 4.05 1h6fA1 HIS 117 HB3 0.17 -0.01 0.21 -0.04 3.20 3.52 1h6fA1 HIS 117 HD2 0.08 -0.05 -0.04 -0.04 6.97 6.92 1h6fA1 HIS 117 HE1 0.04 -0.03 0.01 -0.04 7.75 7.73 1h6fA1 LYS 118 H 0.15 0.57 -0.19 -0.55 8.42 8.40 1h6fA1 LYS 118 HA -0.04 -0.01 0.39 -0.75 4.32 3.90 1h6fA1 LYS 118 HB2 0.04 -0.07 0.11 -0.04 1.87 1.92 1h6fA1 LYS 118 HB3 0.05 0.16 0.15 -0.04 1.79 2.12 1h6fA1 LYS 118 HG2 0.02 0.03 -0.30 -0.04 1.46 1.17 1h6fA1 LYS 118 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1h6fA1 LYS 118 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1h6fA1 LYS 118 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1h6fA1 LYS 118 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1h6fA1 LYS 118 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1h6fA1 ARG 119 H 0.08 0.40 -0.42 -0.55 8.46 7.97 1h6fA1 ARG 119 HA 0.08 0.10 0.72 -0.75 4.34 4.48 1h6fA1 ARG 119 HB2 0.07 0.12 -0.01 -0.04 1.90 2.04 1h6fA1 ARG 119 HB3 0.07 -0.18 0.04 -0.04 1.80 1.70 1h6fA1 ARG 119 HG2 0.02 -0.07 -0.05 -0.04 1.67 1.52 1h6fA1 ARG 119 HG3 0.01 0.05 -0.07 -0.04 1.67 1.62 1h6fA1 ARG 119 HD2 -0.10 0.13 -0.06 -0.04 3.22 3.14 1h6fA1 ARG 119 HD3 -0.04 -0.16 -0.19 -0.04 3.22 2.79 1h6fA1 GLY 120 H 0.11 0.32 -0.26 -0.55 8.43 8.06 1h6fA1 GLY 120 HA2 0.11 0.03 0.34 -0.51 4.01 3.98 1h6fA1 GLY 120 HA3 0.26 0.02 0.68 -0.51 4.01 4.46 1h6fA1 THR 121 H 0.23 0.15 0.08 -0.55 8.28 8.19 1h6fA1 THR 121 HA 0.26 0.01 0.22 -0.75 4.39 4.13 1h6fA1 THR 121 HB 0.32 0.15 0.13 -0.04 4.32 4.88 1h6fA1 THR 121 HG23 0.10 -0.01 -0.13 -0.04 1.22 1.14 1h6fA1 GLU 122 H 0.16 0.21 0.24 -0.55 8.60 8.66 1h6fA1 GLU 122 HA 0.14 0.30 0.98 -0.75 4.29 4.96 1h6fA1 GLU 122 HB2 0.34 -0.08 0.03 -0.04 2.09 2.33 1h6fA1 GLU 122 HB3 0.30 -0.03 -0.07 -0.04 1.99 2.14 1h6fA1 GLU 122 HG2 0.23 0.08 -0.07 -0.04 2.34 2.54 1h6fA1 GLU 122 HG3 0.27 0.24 -0.17 -0.04 2.34 2.64 1h6fA1 MET 123 H 0.16 0.57 0.19 -0.55 8.47 8.85 1h6fA1 MET 123 HA -0.03 0.19 0.89 -0.75 4.52 4.82 1h6fA1 MET 123 HB2 -0.39 -0.07 -0.04 -0.04 2.15 1.60 1h6fA1 MET 123 HB3 -0.33 0.09 -0.07 -0.04 2.03 1.68 1h6fA1 MET 123 HG2 -0.76 -0.04 -0.40 -0.04 2.63 1.39 1h6fA1 MET 123 HG3 -1.73 -0.01 -0.17 -0.04 2.56 0.61 1h6fA1 MET 123 HE3 -0.24 0.02 -0.27 -0.04 2.10 1.57 1h6fA1 VAL 124 H -0.06 0.15 0.05 -0.55 8.24 7.82 1h6fA1 VAL 124 HA -0.11 0.20 0.57 -0.75 4.13 4.04 1h6fA1 VAL 124 HB -0.17 0.01 0.04 -0.04 2.12 1.95 1h6fA1 VAL 124 HG13 -0.15 0.00 -0.22 -0.04 0.97 0.56 1h6fA1 VAL 124 HG23 -0.68 -0.03 -0.17 -0.04 0.95 0.04 1h6fA1 ILE 125 H -0.05 0.56 0.37 -0.55 8.25 8.58 1h6fA1 ILE 125 HA -0.07 0.23 0.77 -0.75 4.18 4.36 1h6fA1 ILE 125 HB -0.03 -0.10 -0.38 -0.04 1.89 1.34 1h6fA1 ILE 125 HG12 0.02 0.14 -0.15 -0.04 1.49 1.46 1h6fA1 ILE 125 HG13 0.00 -0.10 -0.33 -0.04 1.21 0.74 1h6fA1 ILE 125 HG23 0.00 0.03 -0.34 -0.04 0.93 0.59 1h6fA1 ILE 125 HD13 0.04 0.01 -0.37 -0.04 0.88 0.51 1h6fA1 THR 126 H -0.07 0.43 0.25 -0.55 8.28 8.35 1h6fA1 THR 126 HA -0.03 0.22 0.86 -0.75 4.39 4.69 1h6fA1 THR 126 HB -0.04 -0.08 0.04 -0.04 4.32 4.20 1h6fA1 THR 126 HG23 -0.07 0.04 -0.30 -0.04 1.22 0.85 1h6fA1 LYS 127 H 0.00 0.23 0.16 -0.55 8.42 8.26 1h6fA1 LYS 127 HA 0.05 -0.07 0.44 -0.75 4.32 3.99 1h6fA1 LYS 127 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1h6fA1 LYS 127 HB3 0.03 0.01 0.16 -0.04 1.79 1.94 1h6fA1 LYS 127 HG2 0.09 -0.04 0.03 -0.04 1.46 1.50 1h6fA1 LYS 127 HG3 0.05 0.02 0.00 -0.04 1.46 1.50 1h6fA1 LYS 127 HD2 0.05 -0.00 -0.09 -0.04 1.69 1.61 1h6fA1 LYS 127 HD3 0.09 0.05 -0.65 -0.04 1.68 1.13 1h6fA1 LYS 127 HE2 0.12 -0.03 -0.07 -0.04 2.99 2.97 1h6fA1 LYS 127 HE3 0.07 0.01 -0.04 -0.04 2.99 2.98 1h6fA1 SER 128 H -0.01 0.06 -0.14 -0.55 8.46 7.83 1h6fA1 SER 128 HA 0.10 0.13 0.45 -0.75 4.49 4.42 1h6fA1 SER 128 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 1h6fA1 SER 128 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 1h6fA1 GLY 129 H -0.13 0.06 -0.61 -0.55 8.43 7.20 1h6fA1 GLY 129 HA2 -0.45 0.12 0.18 -0.51 4.01 3.34 1h6fA1 GLY 129 HA3 -0.96 0.16 0.56 -0.51 4.01 3.26 1h6fA1 ARG 130 H -0.23 0.54 0.34 -0.55 8.46 8.56 1h6fA1 ARG 130 HA -0.15 0.16 0.92 -0.75 4.34 4.51 1h6fA1 ARG 130 HB2 -0.12 -0.21 -0.09 -0.04 1.90 1.44 1h6fA1 ARG 130 HB3 -0.12 0.17 0.14 -0.04 1.80 1.95 1h6fA1 ARG 130 HG2 -0.10 -0.01 -0.13 -0.04 1.67 1.39 1h6fA1 ARG 130 HG3 -0.09 0.16 0.00 -0.04 1.67 1.70 1h6fA1 ARG 130 HD2 -0.11 0.03 0.02 -0.04 3.22 3.12 1h6fA1 ARG 130 HD3 -0.10 -0.09 -0.16 -0.04 3.22 2.82 1h6fA1 ARG 131 H -0.11 0.10 0.13 -0.55 8.46 8.02 1h6fA1 ARG 131 HA -0.08 0.18 0.65 -0.75 4.34 4.33 1h6fA1 ARG 131 HB2 -0.03 -0.07 -0.01 -0.04 1.90 1.75 1h6fA1 ARG 131 HB3 0.01 0.12 0.00 -0.04 1.80 1.89 1h6fA1 ARG 131 HG2 -0.04 0.14 0.05 -0.04 1.67 1.77 1h6fA1 ARG 131 HG3 -0.09 -0.06 0.05 -0.04 1.67 1.53 1h6fA1 ARG 131 HD2 -0.03 -0.06 -0.00 -0.04 3.22 3.09 1h6fA1 ARG 131 HD3 0.05 0.04 0.02 -0.04 3.22 3.28 1h6fA1 MET 132 H -0.04 0.13 0.10 -0.55 8.47 8.11 1h6fA1 MET 132 HA -0.13 0.11 0.57 -0.75 4.52 4.32 1h6fA1 MET 132 HB2 -0.02 -0.09 0.08 -0.04 2.15 2.08 1h6fA1 MET 132 HB3 -0.04 0.24 -0.16 -0.04 2.03 2.02 1h6fA1 MET 132 HG2 -0.31 0.04 -0.08 -0.04 2.63 2.24 1h6fA1 MET 132 HG3 -0.14 -0.03 -0.11 -0.04 2.56 2.24 1h6fA1 MET 132 HE3 0.27 0.02 -0.09 -0.04 2.10 2.26 1h6fA1 PHE 133 H -0.13 0.25 0.05 -0.55 8.34 7.96 1h6fA1 PHE 133 HA -0.21 0.02 0.36 -0.75 4.62 4.04 1h6fA1 PHE 133 HB2 -0.08 0.01 -0.15 -0.04 3.15 2.89 1h6fA1 PHE 133 HB3 -0.15 -0.02 0.04 -0.04 3.06 2.89 1h6fA1 PHE 133 HD2 -0.13 0.01 -0.15 -0.04 7.28 6.97 1h6fA1 PHE 133 HE2 0.07 0.01 -0.06 -0.04 7.38 7.35 1h6fA1 PHE 133 HZ -0.02 0.13 -0.23 -0.04 7.32 7.16 1h6fA1 PRO 134 HA -1.91 0.06 0.30 -0.51 4.44 2.38 1h6fA1 PRO 134 HB2 -1.76 0.10 -0.10 -0.04 2.28 0.48 1h6fA1 PRO 134 HB3 -1.09 -0.00 0.05 -0.04 2.02 0.94 1h6fA1 PRO 134 HG2 -1.56 0.00 -0.04 -0.04 2.03 0.39 1h6fA1 PRO 134 HG3 -0.98 0.01 -0.03 -0.04 2.03 0.99 1h6fA1 PRO 134 HD2 -1.93 0.08 0.14 -0.04 3.68 1.93 1h6fA1 PRO 134 HD3 -1.88 0.14 0.39 -0.04 3.65 2.26 1h6fA1 PRO 135 HA 0.02 0.08 0.39 -0.51 4.44 4.42 1h6fA1 PRO 135 HB2 0.01 0.01 -0.10 -0.04 2.28 2.16 1h6fA1 PRO 135 HB3 0.01 0.09 0.06 -0.04 2.02 2.14 1h6fA1 PRO 135 HG2 -0.10 -0.01 -0.05 -0.04 2.03 1.84 1h6fA1 PRO 135 HG3 -0.04 0.03 0.02 -0.04 2.03 2.01 1h6fA1 PRO 135 HD2 -0.60 0.07 0.17 -0.04 3.68 3.27 1h6fA1 PRO 135 HD3 -0.41 0.14 0.15 -0.04 3.65 3.49 1h6fA1 PHE 136 H 0.27 0.12 0.08 -0.55 8.34 8.26 1h6fA1 PHE 136 HA 0.24 0.13 0.65 -0.75 4.62 4.89 1h6fA1 PHE 136 HB2 0.11 0.08 0.02 -0.04 3.15 3.32 1h6fA1 PHE 136 HB3 0.07 -0.06 0.15 -0.04 3.06 3.18 1h6fA1 PHE 136 HD2 -0.13 -0.00 -0.13 -0.04 7.28 6.98 1h6fA1 PHE 136 HE2 -0.10 -0.01 -0.14 -0.04 7.38 7.08 1h6fA1 PHE 136 HZ 0.17 -0.00 -0.17 -0.04 7.32 7.27 1h6fA1 LYS 137 H -0.26 0.29 0.13 -0.55 8.42 8.03 1h6fA1 LYS 137 HA -0.09 0.34 0.96 -0.75 4.32 4.77 1h6fA1 LYS 137 HB2 -0.11 -0.05 -0.01 -0.04 1.87 1.66 1h6fA1 LYS 137 HB3 -0.10 0.00 -0.07 -0.04 1.79 1.58 1h6fA1 LYS 137 HG2 -0.04 0.01 -0.18 -0.04 1.46 1.21 1h6fA1 LYS 137 HG3 -0.02 -0.04 -0.57 -0.04 1.46 0.79 1h6fA1 LYS 137 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.47 1h6fA1 LYS 137 HD3 -0.03 -0.01 -0.12 -0.04 1.68 1.48 1h6fA1 LYS 137 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.86 1h6fA1 LYS 137 HE3 -0.00 -0.00 -0.12 -0.04 2.99 2.82 1h6fA1 VAL 138 H -0.22 0.74 0.36 -0.55 8.24 8.57 1h6fA1 VAL 138 HA -0.37 0.17 1.14 -0.75 4.13 4.32 1h6fA1 VAL 138 HB -0.45 0.01 0.04 -0.04 2.12 1.69 1h6fA1 VAL 138 HG13 -0.77 -0.02 -0.30 -0.04 0.97 -0.16 1h6fA1 VAL 138 HG23 -0.90 0.00 -0.15 -0.04 0.95 -0.14 1h6fA1 ARG 139 H -0.14 0.59 0.36 -0.55 8.46 8.72 1h6fA1 ARG 139 HA -0.08 0.23 0.95 -0.75 4.34 4.68 1h6fA1 ARG 139 HB2 0.05 -0.06 0.10 -0.04 1.90 1.94 1h6fA1 ARG 139 HB3 -0.05 0.10 -0.02 -0.04 1.80 1.79 1h6fA1 ARG 139 HG2 -0.03 0.15 0.02 -0.04 1.67 1.77 1h6fA1 ARG 139 HG3 -0.01 -0.10 -0.19 -0.04 1.67 1.33 1h6fA1 ARG 139 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.05 1h6fA1 ARG 139 HD3 -0.06 -0.06 -0.07 -0.04 3.22 2.99 1h6fA1 CYS 140 H -0.06 0.28 0.18 -0.55 8.50 8.35 1h6fA1 CYS 140 HA -0.10 0.25 1.06 -0.75 4.58 5.03 1h6fA1 CYS 140 HB2 -0.05 0.02 -0.02 -0.04 2.97 2.88 1h6fA1 CYS 140 HB3 -0.11 0.04 -0.01 -0.04 2.97 2.84 1h6fA1 SER 141 H -0.06 0.63 0.38 -0.55 8.46 8.87 1h6fA1 SER 141 HA -0.02 0.17 0.76 -0.75 4.49 4.64 1h6fA1 SER 141 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.98 1h6fA1 SER 141 HB3 -0.04 0.05 -0.11 -0.04 3.93 3.79 1h6fA1 GLY 142 H -0.00 0.14 0.12 -0.55 8.43 8.14 1h6fA1 GLY 142 HA2 0.01 0.02 0.26 -0.51 4.01 3.80 1h6fA1 GLY 142 HA3 0.01 0.23 0.19 -0.51 4.01 3.92 1h6fA1 LEU 143 H -0.01 0.03 -0.40 -0.55 8.37 7.44 1h6fA1 LEU 143 HA -0.02 0.13 0.54 -0.75 4.35 4.24 1h6fA1 LEU 143 HB2 -0.03 -0.01 -0.15 -0.04 1.64 1.41 1h6fA1 LEU 143 HB3 -0.19 0.01 -0.06 -0.04 1.64 1.35 1h6fA1 LEU 143 HG -0.16 0.03 -0.22 -0.04 1.64 1.25 1h6fA1 LEU 143 HD13 -0.29 0.02 -0.11 -0.04 0.93 0.51 1h6fA1 LEU 143 HD23 -0.59 0.01 -0.09 -0.04 0.89 0.17 1h6fA1 ASP 144 H 0.34 0.15 0.09 -0.55 8.40 8.43 1h6fA1 ASP 144 HA 0.10 0.10 0.48 -0.75 4.63 4.57 1h6fA1 ASP 144 HB2 0.19 -0.01 0.17 -0.04 2.71 3.01 1h6fA1 ASP 144 HB3 0.09 -0.09 0.07 -0.04 2.70 2.74 1h6fA1 LYS 145 H 0.08 0.21 0.16 -0.55 8.42 8.31 1h6fA1 LYS 145 HA 0.10 0.00 0.26 -0.75 4.32 3.92 1h6fA1 LYS 145 HB2 0.05 -0.02 0.12 -0.04 1.87 1.98 1h6fA1 LYS 145 HB3 0.04 0.01 0.02 -0.04 1.79 1.83 1h6fA1 LYS 145 HG2 0.05 0.04 -0.01 -0.04 1.46 1.50 1h6fA1 LYS 145 HG3 0.05 0.04 0.11 -0.04 1.46 1.61 1h6fA1 LYS 145 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1h6fA1 LYS 145 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 1h6fA1 LYS 145 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1h6fA1 LYS 145 HE3 0.02 0.01 0.01 -0.04 2.99 3.00 1h6fA1 LYS 146 H 0.06 0.06 -0.14 -0.55 8.42 7.85 1h6fA1 LYS 146 HA 0.04 0.17 0.81 -0.75 4.32 4.59 1h6fA1 LYS 146 HB2 0.03 -0.00 0.02 -0.04 1.87 1.86 1h6fA1 LYS 146 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1h6fA1 LYS 146 HG2 0.03 -0.08 -0.03 -0.04 1.46 1.34 1h6fA1 LYS 146 HG3 0.02 0.05 -0.00 -0.04 1.46 1.48 1h6fA1 LYS 146 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 1h6fA1 LYS 146 HD3 0.02 0.02 -0.18 -0.04 1.68 1.50 1h6fA1 LYS 146 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 1h6fA1 LYS 146 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1h6fA1 ALA 147 H 0.08 0.05 -0.20 -0.55 8.40 7.78 1h6fA1 ALA 147 HA -0.05 0.08 0.47 -0.75 4.34 4.09 1h6fA1 ALA 147 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 1h6fA1 LYS 148 H -0.12 0.08 0.11 -0.55 8.42 7.94 1h6fA1 LYS 148 HA 0.08 0.24 0.64 -0.75 4.32 4.52 1h6fA1 LYS 148 HB2 -0.04 -0.10 -0.06 -0.04 1.87 1.63 1h6fA1 LYS 148 HB3 0.04 0.08 -0.09 -0.04 1.79 1.77 1h6fA1 LYS 148 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1h6fA1 LYS 148 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.38 1h6fA1 LYS 148 HD2 0.02 0.02 -0.34 -0.04 1.69 1.36 1h6fA1 LYS 148 HD3 0.02 0.01 -0.37 -0.04 1.68 1.30 1h6fA1 LYS 148 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1h6fA1 LYS 148 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1h6fA1 TYR 149 H 0.45 0.73 0.37 -0.55 8.29 9.30 1h6fA1 TYR 149 HA 0.09 0.12 1.15 -0.75 4.56 5.16 1h6fA1 TYR 149 HB2 0.22 -0.01 -0.08 -0.04 3.06 3.16 1h6fA1 TYR 149 HB3 -0.04 0.01 -0.06 -0.04 2.98 2.86 1h6fA1 TYR 149 HD2 0.13 0.05 -0.26 -0.04 7.15 7.02 1h6fA1 TYR 149 HE2 0.07 0.07 -0.05 -0.04 6.85 6.91 1h6fA1 ILE 150 H 0.11 0.76 0.41 -0.55 8.25 8.98 1h6fA1 ILE 150 HA 0.28 0.06 0.90 -0.75 4.18 4.66 1h6fA1 ILE 150 HB -0.03 -0.00 0.10 -0.04 1.89 1.92 1h6fA1 ILE 150 HG12 0.15 -0.01 -0.16 -0.04 1.49 1.42 1h6fA1 ILE 150 HG13 0.10 0.15 -0.27 -0.04 1.21 1.15 1h6fA1 ILE 150 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 1h6fA1 ILE 150 HD13 0.04 -0.05 -0.38 -0.04 0.88 0.46 1h6fA1 LEU 151 H -0.02 0.15 0.19 -0.55 8.37 8.15 1h6fA1 LEU 151 HA -0.35 0.35 1.05 -0.75 4.35 4.65 1h6fA1 LEU 151 HB2 -1.17 -0.06 0.13 -0.04 1.64 0.49 1h6fA1 LEU 151 HB3 -0.21 0.03 0.01 -0.04 1.64 1.43 1h6fA1 LEU 151 HG -0.39 0.07 0.01 -0.04 1.64 1.28 1h6fA1 LEU 151 HD13 -0.84 0.03 -0.28 -0.04 0.93 -0.20 1h6fA1 LEU 151 HD23 -1.45 -0.00 -0.07 -0.04 0.89 -0.67 1h6fA1 LEU 152 H -0.25 0.63 0.39 -0.55 8.37 8.59 1h6fA1 LEU 152 HA 0.32 0.27 1.07 -0.75 4.35 5.26 1h6fA1 LEU 152 HB2 0.12 -0.08 -0.10 -0.04 1.64 1.53 1h6fA1 LEU 152 HB3 0.13 0.09 0.04 -0.04 1.64 1.86 1h6fA1 LEU 152 HG 0.07 0.01 -0.46 -0.04 1.64 1.22 1h6fA1 LEU 152 HD13 -0.32 0.00 -0.31 -0.04 0.93 0.26 1h6fA1 LEU 152 HD23 0.11 0.00 -0.22 -0.04 0.89 0.74 1h6fA1 MET 153 H -0.06 0.49 0.36 -0.55 8.47 8.71 1h6fA1 MET 153 HA -0.13 0.26 0.91 -0.75 4.52 4.81 1h6fA1 MET 153 HB2 -0.62 0.02 0.07 -0.04 2.15 1.58 1h6fA1 MET 153 HB3 -1.86 -0.11 -0.04 -0.04 2.03 -0.02 1h6fA1 MET 153 HG2 -0.30 -0.07 -0.33 -0.04 2.63 1.90 1h6fA1 MET 153 HG3 -0.40 0.16 0.08 -0.04 2.56 2.37 1h6fA1 MET 153 HE3 -0.45 -0.00 -0.06 -0.04 2.10 1.55 1h6fA1 ASP 154 H -0.03 0.56 0.38 -0.55 8.40 8.76 1h6fA1 ASP 154 HA 0.10 0.21 0.46 -0.75 4.63 4.64 1h6fA1 ASP 154 HB2 0.02 0.12 0.09 -0.04 2.71 2.90 1h6fA1 ASP 154 HB3 0.05 -0.03 0.02 -0.04 2.70 2.70 1h6fA1 ILE 155 H 0.04 0.29 0.12 -0.55 8.25 8.15 1h6fA1 ILE 155 HA -0.01 0.21 0.86 -0.75 4.18 4.49 1h6fA1 ILE 155 HB 0.02 -0.03 0.01 -0.04 1.89 1.85 1h6fA1 ILE 155 HG12 0.04 0.02 -0.09 -0.04 1.49 1.42 1h6fA1 ILE 155 HG13 0.01 -0.07 -0.42 -0.04 1.21 0.69 1h6fA1 ILE 155 HG23 0.05 -0.00 -0.33 -0.04 0.93 0.61 1h6fA1 ILE 155 HD13 0.14 -0.00 -0.14 -0.04 0.88 0.84 1h6fA1 ILE 156 H 0.02 0.59 0.16 -0.55 8.25 8.48 1h6fA1 ILE 156 HA 0.09 0.27 1.13 -0.75 4.18 4.91 1h6fA1 ILE 156 HB 0.02 -0.02 0.11 -0.04 1.89 1.95 1h6fA1 ILE 156 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.45 1h6fA1 ILE 156 HG13 -0.01 0.07 -0.30 -0.04 1.21 0.93 1h6fA1 ILE 156 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1h6fA1 ILE 156 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1h6fA1 ALA 157 H 0.07 0.12 0.16 -0.55 8.40 8.21 1h6fA1 ALA 157 HA -0.32 0.14 0.64 -0.75 4.34 4.04 1h6fA1 ALA 157 HB3 -0.04 0.04 0.17 -0.04 1.41 1.54 1h6fA1 ALA 158 H -0.31 0.77 0.39 -0.55 8.40 8.71 1h6fA1 ALA 158 HA -0.09 0.11 0.48 -0.75 4.34 4.09 1h6fA1 ALA 158 HB3 -0.15 -0.03 -0.17 -0.04 1.41 1.02 1h6fA1 ASP 159 H -0.11 0.33 0.08 -0.55 8.40 8.15 1h6fA1 ASP 159 HA -0.03 0.12 0.31 -0.75 4.63 4.28 1h6fA1 ASP 159 HB2 -0.01 -0.09 0.15 -0.04 2.71 2.72 1h6fA1 ASP 159 HB3 -0.00 0.24 0.02 -0.04 2.70 2.91 1h6fA1 ASP 160 H -0.02 0.17 0.08 -0.55 8.40 8.08 1h6fA1 ASP 160 HA 0.00 0.28 0.96 -0.75 4.63 5.11 1h6fA1 ASP 160 HB2 -0.02 -0.00 0.19 -0.04 2.71 2.83 1h6fA1 ASP 160 HB3 -0.00 0.02 0.23 -0.04 2.70 2.90 1h6fA1 CYS 161 H -0.03 0.17 -0.28 -0.55 8.50 7.82 1h6fA1 CYS 161 HA -0.13 0.23 1.15 -0.75 4.58 5.07 1h6fA1 CYS 161 HB2 -0.27 -0.04 -0.07 -0.04 2.97 2.54 1h6fA1 CYS 161 HB3 -0.44 0.11 0.04 -0.04 2.97 2.63 1h6fA1 ARG 162 H -0.22 0.69 0.15 -0.55 8.46 8.52 1h6fA1 ARG 162 HA -0.71 0.17 0.77 -0.75 4.34 3.81 1h6fA1 ARG 162 HB2 -0.23 -0.03 -0.03 -0.04 1.90 1.57 1h6fA1 ARG 162 HB3 -0.13 -0.04 -0.07 -0.04 1.80 1.53 1h6fA1 ARG 162 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.47 1h6fA1 ARG 162 HG3 -0.12 0.10 0.11 -0.04 1.67 1.72 1h6fA1 ARG 162 HD2 0.10 -0.01 -0.02 -0.04 3.22 3.24 1h6fA1 ARG 162 HD3 0.13 -0.05 -0.01 -0.04 3.22 3.26 1h6fA1 TYR 163 H 0.14 0.89 0.41 -0.55 8.29 9.18 1h6fA1 TYR 163 HA 0.10 0.10 1.22 -0.75 4.56 5.22 1h6fA1 TYR 163 HB2 0.10 0.04 -0.05 -0.04 3.06 3.12 1h6fA1 TYR 163 HB3 0.53 -0.02 -0.02 -0.04 2.98 3.44 1h6fA1 TYR 163 HD2 0.05 0.05 -0.29 -0.04 7.15 6.92 1h6fA1 TYR 163 HE2 -0.05 -0.01 -0.16 -0.04 6.85 6.60 1h6fA1 LYS 164 H 0.40 0.66 0.39 -0.55 8.42 9.31 1h6fA1 LYS 164 HA 0.30 0.11 0.73 -0.75 4.32 4.71 1h6fA1 LYS 164 HB2 0.09 -0.01 0.06 -0.04 1.87 1.97 1h6fA1 LYS 164 HB3 0.10 0.02 -0.15 -0.04 1.79 1.72 1h6fA1 LYS 164 HG2 0.09 0.08 -0.05 -0.04 1.46 1.53 1h6fA1 LYS 164 HG3 0.06 -0.04 -0.38 -0.04 1.46 1.07 1h6fA1 LYS 164 HD2 -0.06 -0.02 -0.09 -0.04 1.69 1.49 1h6fA1 LYS 164 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 1h6fA1 LYS 164 HE2 -0.04 0.05 -0.11 -0.04 2.99 2.85 1h6fA1 LYS 164 HE3 -0.14 -0.05 -0.11 -0.04 2.99 2.65 1h6fA1 PHE 165 H 0.02 0.19 0.12 -0.55 8.34 8.12 1h6fA1 PHE 165 HA -0.58 0.34 0.87 -0.75 4.62 4.49 1h6fA1 PHE 165 HB2 -1.92 -0.01 -0.02 -0.04 3.15 1.16 1h6fA1 PHE 165 HB3 -0.51 -0.02 0.16 -0.04 3.06 2.66 1h6fA1 PHE 165 HD2 -1.24 0.02 -0.23 -0.04 7.28 5.80 1h6fA1 PHE 165 HE2 -0.23 0.09 -0.19 -0.04 7.38 7.00 1h6fA1 PHE 165 HZ -0.13 0.06 -0.12 -0.04 7.32 7.08 1h6fA1 HIS 166 H -0.32 0.80 0.25 -0.55 8.41 8.60 1h6fA1 HIS 166 HA -0.23 0.10 0.94 -0.75 4.63 4.68 1h6fA1 HIS 166 HB2 -0.09 0.01 -0.24 -0.04 3.26 2.91 1h6fA1 HIS 166 HB3 -0.11 0.07 -0.03 -0.04 3.20 3.08 1h6fA1 HIS 166 HD2 -0.07 0.03 -0.15 -0.04 6.97 6.73 1h6fA1 HIS 166 HE1 -0.04 -0.00 0.00 -0.04 7.75 7.66 1h6fA1 ASN 167 H -0.57 0.17 0.16 -0.55 8.53 7.74 1h6fA1 ASN 167 HA -0.38 0.03 0.33 -0.75 4.76 3.99 1h6fA1 ASN 167 HB2 -0.37 0.17 -0.28 -0.04 2.88 2.35 1h6fA1 ASN 167 HB3 -0.25 0.03 0.24 -0.04 2.79 2.78 1h6fA1 ASN 167 HD21 -0.13 -0.01 0.00 -0.04 7.03 6.86 1h6fA1 ASN 167 HD22 -0.14 0.03 0.02 -0.04 7.74 7.61 1h6fA1 SER 168 H -0.58 0.02 -0.27 -0.55 8.46 7.08 1h6fA1 SER 168 HA -0.71 -0.04 0.19 -0.75 4.49 3.17 1h6fA1 SER 168 HB2 -0.16 0.28 0.12 -0.04 3.95 4.14 1h6fA1 SER 168 HB3 -0.07 -0.02 0.21 -0.04 3.93 4.00 1h6fA1 ARG 169 H -0.82 0.28 -0.39 -0.55 8.46 6.98 1h6fA1 ARG 169 HA -0.14 0.17 0.76 -0.75 4.34 4.38 1h6fA1 ARG 169 HB2 -0.12 0.03 -0.09 -0.04 1.90 1.67 1h6fA1 ARG 169 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1h6fA1 ARG 169 HG2 -0.05 0.09 -0.06 -0.04 1.67 1.61 1h6fA1 ARG 169 HG3 -0.15 0.12 -0.43 -0.04 1.67 1.16 1h6fA1 ARG 169 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1h6fA1 ARG 169 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1h6fA1 TRP 170 H 0.32 0.20 0.15 -0.55 7.97 8.10 1h6fA1 TRP 170 HA 0.28 0.16 0.78 -0.75 4.62 5.09 1h6fA1 TRP 170 HB2 0.16 0.02 0.14 -0.04 3.23 3.50 1h6fA1 TRP 170 HB3 0.19 0.00 -0.07 -0.04 3.23 3.31 1h6fA1 TRP 170 HD1 0.20 0.10 0.01 -0.04 7.22 7.49 1h6fA1 TRP 170 HE1 -0.03 0.06 -0.04 -0.04 10.20 10.15 1h6fA1 TRP 170 HE3 0.28 0.07 -0.21 -0.04 7.59 7.69 1h6fA1 TRP 170 HZ2 -0.07 -0.10 -0.04 -0.04 7.44 7.18 1h6fA1 TRP 170 HZ3 0.19 0.04 -0.30 -0.04 7.13 7.02 1h6fA1 TRP 170 HH2 0.08 -0.02 -0.07 -0.04 7.19 7.14 1h6fA1 MET 171 H 0.43 0.63 0.40 -0.55 8.47 9.39 1h6fA1 MET 171 HA 0.21 0.12 0.78 -0.75 4.52 4.87 1h6fA1 MET 171 HB2 0.10 -0.02 -0.02 -0.04 2.15 2.16 1h6fA1 MET 171 HB3 0.06 0.07 -0.01 -0.04 2.03 2.11 1h6fA1 MET 171 HG2 0.07 -0.01 -0.60 -0.04 2.63 2.04 1h6fA1 MET 171 HG3 0.06 -0.02 -0.12 -0.04 2.56 2.44 1h6fA1 MET 171 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.04 1h6fA1 VAL 172 H -0.02 0.13 0.13 -0.55 8.24 7.93 1h6fA1 VAL 172 HA -0.65 0.14 0.55 -0.75 4.13 3.42 1h6fA1 VAL 172 HB -0.13 -0.01 0.13 -0.04 2.12 2.07 1h6fA1 VAL 172 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.65 1h6fA1 VAL 172 HG23 -0.38 -0.00 -0.00 -0.04 0.95 0.52 1h6fA1 ALA 173 H -0.18 0.65 0.45 -0.55 8.40 8.78 1h6fA1 ALA 173 HA -0.04 0.14 0.78 -0.75 4.34 4.46 1h6fA1 ALA 173 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.25 1h6fA1 GLY 174 H -0.15 0.31 0.26 -0.55 8.43 8.31 1h6fA1 GLY 174 HA2 -0.06 0.04 0.29 -0.51 4.01 3.76 1h6fA1 GLY 174 HA3 -0.05 0.12 0.53 -0.51 4.01 4.10 1h6fA1 LYS 175 H -0.04 0.11 0.17 -0.55 8.42 8.11 1h6fA1 LYS 175 HA -0.05 0.16 0.64 -0.75 4.32 4.32 1h6fA1 LYS 175 HB2 -0.02 -0.07 0.19 -0.04 1.87 1.93 1h6fA1 LYS 175 HB3 -0.00 0.11 0.01 -0.04 1.79 1.87 1h6fA1 LYS 175 HG2 -0.03 -0.05 0.11 -0.04 1.46 1.45 1h6fA1 LYS 175 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.45 1h6fA1 LYS 175 HD2 -0.02 0.40 0.38 -0.04 1.69 2.42 1h6fA1 LYS 175 HD3 -0.01 -0.08 0.12 -0.04 1.68 1.67 1h6fA1 LYS 175 HE2 0.01 -0.09 0.03 -0.04 2.99 2.89 1h6fA1 LYS 175 HE3 0.02 0.20 -0.04 -0.04 2.99 3.12 1h6fA1 ALA 176 H -0.01 0.53 0.16 -0.55 8.40 8.54 1h6fA1 ALA 176 HA 0.05 0.01 0.32 -0.75 4.34 3.98 1h6fA1 ALA 176 HB3 0.15 -0.01 -0.22 -0.04 1.41 1.28 1h6fA1 ASP 177 H 0.77 0.05 0.07 -0.55 8.40 8.74 1h6fA1 ASP 177 HA 0.09 0.07 0.48 -0.75 4.63 4.52 1h6fA1 ASP 177 HB2 -0.07 -0.03 0.01 -0.04 2.71 2.57 1h6fA1 ASP 177 HB3 0.02 0.07 0.11 -0.04 2.70 2.85 1h6fA1 PRO 178 HA 0.02 0.05 0.38 -0.51 4.44 4.38 1h6fA1 PRO 178 HB2 0.00 0.00 -0.06 -0.04 2.28 2.19 1h6fA1 PRO 178 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 1h6fA1 PRO 178 HG2 0.01 0.01 0.05 -0.04 2.03 2.07 1h6fA1 PRO 178 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1h6fA1 PRO 178 HD2 0.02 0.07 0.17 -0.04 3.68 3.89 1h6fA1 PRO 178 HD3 0.03 0.11 0.21 -0.04 3.65 3.96 1h6fA1 GLU 179 H 0.01 0.12 0.15 -0.55 8.60 8.33 1h6fA1 GLU 179 HA 0.01 0.16 0.89 -0.75 4.29 4.59 1h6fA1 GLU 179 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1h6fA1 GLU 179 HB3 0.05 0.12 0.01 -0.04 1.99 2.13 1h6fA1 GLU 179 HG2 0.03 0.09 -0.18 -0.04 2.34 2.25 1h6fA1 GLU 179 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 1h6fA1 MET 180 H 0.01 0.12 0.07 -0.55 8.47 8.12 1h6fA1 MET 180 HA -0.01 0.13 0.66 -0.75 4.52 4.55 1h6fA1 MET 180 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 1h6fA1 MET 180 HB3 -0.01 0.10 0.12 -0.04 2.03 2.20 1h6fA1 MET 180 HG2 -0.00 -0.07 -0.08 -0.04 2.63 2.43 1h6fA1 MET 180 HG3 -0.00 0.01 0.01 -0.04 2.56 2.53 1h6fA1 MET 180 HE3 -0.01 0.01 0.07 -0.04 2.10 2.13 1h6fA1 PRO 181 HA -0.03 0.01 0.45 -0.51 4.44 4.37 1h6fA1 PRO 181 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 1h6fA1 PRO 181 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 1h6fA1 PRO 181 HG2 -0.03 0.02 0.08 -0.04 2.03 2.07 1h6fA1 PRO 181 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1h6fA1 PRO 181 HD2 -0.02 0.10 0.21 -0.04 3.68 3.94 1h6fA1 PRO 181 HD3 -0.01 0.13 0.24 -0.04 3.65 3.96 1h6fA1 LYS 182 H -0.03 0.10 0.17 -0.55 8.42 8.11 1h6fA1 LYS 182 HA -0.02 0.08 0.79 -0.75 4.32 4.41 1h6fA1 LYS 182 HB2 -0.02 -0.09 0.13 -0.04 1.87 1.85 1h6fA1 LYS 182 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 1h6fA1 LYS 182 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 1h6fA1 LYS 182 HG3 0.03 0.09 0.25 -0.04 1.46 1.79 1h6fA1 LYS 182 HD2 -0.04 -0.07 0.03 -0.04 1.69 1.57 1h6fA1 LYS 182 HD3 -0.02 0.04 -0.10 -0.04 1.68 1.56 1h6fA1 LYS 182 HE2 0.10 -0.12 -0.06 -0.04 2.99 2.87 1h6fA1 LYS 182 HE3 -0.05 0.12 0.05 -0.04 2.99 3.07 1h6fA1 ARG 183 H -0.05 0.10 0.17 -0.55 8.46 8.13 1h6fA1 ARG 183 HA -0.15 0.01 0.31 -0.75 4.34 3.76 1h6fA1 ARG 183 HB2 -0.15 0.12 -0.05 -0.04 1.90 1.77 1h6fA1 ARG 183 HB3 -0.18 -0.13 0.02 -0.04 1.80 1.47 1h6fA1 ARG 183 HG2 -0.93 0.13 -0.11 -0.04 1.67 0.72 1h6fA1 ARG 183 HG3 -1.34 -0.11 -0.58 -0.04 1.67 -0.40 1h6fA1 ARG 183 HD2 -0.27 -0.09 0.02 -0.04 3.22 2.85 1h6fA1 ARG 183 HD3 -0.22 0.00 0.01 -0.04 3.22 2.97 1h6fA1 MET 184 H -0.15 0.14 0.20 -0.55 8.47 8.11 1h6fA1 MET 184 HA -0.03 0.21 0.94 -0.75 4.52 4.88 1h6fA1 MET 184 HB2 -0.06 0.04 0.03 -0.04 2.15 2.12 1h6fA1 MET 184 HB3 -0.04 -0.05 0.12 -0.04 2.03 2.02 1h6fA1 MET 184 HG2 0.08 -0.03 -0.15 -0.04 2.63 2.48 1h6fA1 MET 184 HG3 0.07 0.03 -0.39 -0.04 2.56 2.23 1h6fA1 MET 184 HE3 -0.27 0.00 -0.13 -0.04 2.10 1.66 1h6fA1 TYR 185 H 0.15 0.74 0.30 -0.55 8.29 8.94 1h6fA1 TYR 185 HA 0.10 0.16 0.86 -0.75 4.56 4.93 1h6fA1 TYR 185 HB2 -0.08 -0.06 0.13 -0.04 3.06 3.01 1h6fA1 TYR 185 HB3 0.29 0.01 -0.09 -0.04 2.98 3.15 1h6fA1 TYR 185 HD2 0.03 0.10 -0.06 -0.04 7.15 7.18 1h6fA1 TYR 185 HE2 0.06 0.05 -0.15 -0.04 6.85 6.78 1h6fA1 ILE 186 H 0.22 0.22 0.15 -0.55 8.25 8.29 1h6fA1 ILE 186 HA 0.25 0.14 0.76 -0.75 4.18 4.58 1h6fA1 ILE 186 HB 0.17 -0.01 0.10 -0.04 1.89 2.10 1h6fA1 ILE 186 HG12 0.11 0.00 -0.09 -0.04 1.49 1.48 1h6fA1 ILE 186 HG13 0.11 0.01 -0.11 -0.04 1.21 1.18 1h6fA1 ILE 186 HG23 0.18 0.03 -0.08 -0.04 0.93 1.02 1h6fA1 ILE 186 HD13 0.09 -0.00 -0.02 -0.04 0.88 0.90 1h6fA1 HIS 187 H 0.47 0.77 0.33 -0.55 8.41 9.44 1h6fA1 HIS 187 HA 0.17 0.07 0.46 -0.75 4.63 4.57 1h6fA1 HIS 187 HB2 -0.01 0.06 0.04 -0.04 3.26 3.31 1h6fA1 HIS 187 HB3 0.28 -0.11 0.19 -0.04 3.20 3.53 1h6fA1 HIS 187 HD2 -0.96 0.01 -0.06 -0.04 6.97 5.92 1h6fA1 HIS 187 HE1 0.15 0.04 0.01 -0.04 7.75 7.91 1h6fA1 PRO 188 HA 0.13 0.12 0.41 -0.51 4.44 4.58 1h6fA1 PRO 188 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 1h6fA1 PRO 188 HB3 0.03 0.03 0.16 -0.04 2.02 2.21 1h6fA1 PRO 188 HG2 -0.35 0.00 0.10 -0.04 2.03 1.74 1h6fA1 PRO 188 HG3 -0.13 0.01 0.12 -0.04 2.03 1.98 1h6fA1 PRO 188 HD2 -0.68 0.04 0.32 -0.04 3.68 3.32 1h6fA1 PRO 188 HD3 -0.03 0.18 0.27 -0.04 3.65 4.03 1h6fA1 ASP 189 H 0.82 0.03 -0.38 -0.55 8.40 8.32 1h6fA1 ASP 189 HA 0.06 0.20 0.73 -0.75 4.63 4.87 1h6fA1 ASP 189 HB2 -0.22 -0.03 -0.04 -0.04 2.71 2.38 1h6fA1 ASP 189 HB3 -0.33 -0.00 0.06 -0.04 2.70 2.39 1h6fA1 SER 190 H 0.41 0.50 -0.17 -0.55 8.46 8.65 1h6fA1 SER 190 HA 0.45 -0.04 0.45 -0.75 4.49 4.60 1h6fA1 SER 190 HB2 0.27 0.08 0.09 -0.04 3.95 4.36 1h6fA1 SER 190 HB3 0.28 -0.07 0.10 -0.04 3.93 4.19 1h6fA1 PRO 191 HA 0.31 0.13 0.51 -0.51 4.44 4.88 1h6fA1 PRO 191 HB2 0.10 -0.01 -0.01 -0.04 2.28 2.32 1h6fA1 PRO 191 HB3 0.13 -0.02 -0.07 -0.04 2.02 2.02 1h6fA1 PRO 191 HG2 0.05 0.03 0.13 -0.04 2.03 2.19 1h6fA1 PRO 191 HG3 0.06 0.10 -0.06 -0.04 2.03 2.08 1h6fA1 PRO 191 HD2 0.07 0.14 0.51 -0.04 3.68 4.37 1h6fA1 PRO 191 HD3 0.10 -0.06 -0.31 -0.04 3.65 3.34 1h6fA1 ALA 192 H 0.37 0.52 0.39 -0.55 8.40 9.13 1h6fA1 ALA 192 HA -0.15 0.15 0.81 -0.75 4.34 4.40 1h6fA1 ALA 192 HB3 -1.04 0.05 0.00 -0.04 1.41 0.38 1h6fA1 THR 193 H -0.12 0.10 0.17 -0.55 8.28 7.88 1h6fA1 THR 193 HA 0.13 0.32 0.46 -0.75 4.39 4.54 1h6fA1 THR 193 HB 0.06 0.27 0.20 -0.04 4.32 4.82 1h6fA1 THR 193 HG23 0.00 0.04 0.02 -0.04 1.22 1.24 1h6fA1 GLY 194 H 0.30 0.50 0.09 -0.55 8.43 8.77 1h6fA1 GLY 194 HA2 0.32 -0.01 0.29 -0.51 4.01 4.10 1h6fA1 GLY 194 HA3 0.27 0.20 0.09 -0.51 4.01 4.06 1h6fA1 GLU 195 H 0.09 0.61 -0.01 -0.55 8.60 8.74 1h6fA1 GLU 195 HA 0.05 0.03 0.30 -0.75 4.29 3.91 1h6fA1 GLU 195 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 1h6fA1 GLU 195 HB3 0.01 0.03 -0.11 -0.04 1.99 1.87 1h6fA1 GLU 195 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1h6fA1 GLU 195 HG3 0.04 0.10 0.04 -0.04 2.34 2.49 1h6fA1 GLN 196 H -0.03 0.07 -0.26 -0.55 8.47 7.71 1h6fA1 GLN 196 HA -0.07 0.06 0.45 -0.75 4.36 4.04 1h6fA1 GLN 196 HB2 -0.31 0.07 0.13 -0.04 2.15 2.00 1h6fA1 GLN 196 HB3 -0.31 0.04 0.01 -0.04 2.02 1.72 1h6fA1 GLN 196 HG2 -0.10 0.04 0.04 -0.04 2.40 2.34 1h6fA1 GLN 196 HG3 -0.08 -0.08 0.06 -0.04 2.39 2.25 1h6fA1 GLN 196 HE21 -0.08 0.04 0.06 -0.04 6.97 6.94 1h6fA1 GLN 196 HE22 -0.07 0.00 0.03 -0.04 7.69 7.61 1h6fA1 TRP 197 H 0.00 0.55 -0.16 -0.55 7.97 7.82 1h6fA1 TRP 197 HA -0.05 0.00 0.29 -0.75 4.62 4.11 1h6fA1 TRP 197 HB2 -0.04 0.11 0.04 -0.04 3.23 3.30 1h6fA1 TRP 197 HB3 -0.06 -0.06 -0.06 -0.04 3.23 3.01 1h6fA1 TRP 197 HD1 0.12 0.02 -0.31 -0.04 7.22 7.01 1h6fA1 TRP 197 HE1 0.12 0.31 0.07 -0.04 10.20 10.65 1h6fA1 TRP 197 HE3 -0.16 0.05 -0.02 -0.04 7.59 7.43 1h6fA1 TRP 197 HZ2 0.05 -0.04 -0.05 -0.04 7.44 7.37 1h6fA1 TRP 197 HZ3 -0.91 -0.01 -0.05 -0.04 7.13 6.13 1h6fA1 TRP 197 HH2 -0.06 -0.11 -0.10 -0.04 7.19 6.88 1h6fA1 MET 198 H 0.14 0.44 -0.32 -0.55 8.47 8.18 1h6fA1 MET 198 HA 0.06 0.09 0.59 -0.75 4.52 4.51 1h6fA1 MET 198 HB2 0.04 0.03 0.06 -0.04 2.15 2.25 1h6fA1 MET 198 HB3 0.02 -0.05 0.18 -0.04 2.03 2.14 1h6fA1 MET 198 HG2 0.02 0.04 -0.19 -0.04 2.63 2.46 1h6fA1 MET 198 HG3 0.07 0.28 -0.06 -0.04 2.56 2.81 1h6fA1 MET 198 HE3 0.05 -0.00 -0.26 -0.04 2.10 1.85 1h6fA1 SER 199 H 0.05 0.47 -0.45 -0.55 8.46 7.98 1h6fA1 SER 199 HA 0.01 0.13 0.87 -0.75 4.49 4.75 1h6fA1 SER 199 HB2 -0.00 -0.10 0.19 -0.04 3.95 3.99 1h6fA1 SER 199 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1h6fA1 LYS 200 H 0.05 0.41 -0.19 -0.55 8.42 8.13 1h6fA1 LYS 200 HA 0.02 0.06 0.67 -0.75 4.32 4.32 1h6fA1 LYS 200 HB2 0.06 0.03 0.05 -0.04 1.87 1.97 1h6fA1 LYS 200 HB3 0.03 0.04 -0.07 -0.04 1.79 1.74 1h6fA1 LYS 200 HG2 0.07 0.11 -0.08 -0.04 1.46 1.51 1h6fA1 LYS 200 HG3 0.15 0.03 -0.08 -0.04 1.46 1.53 1h6fA1 LYS 200 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 1h6fA1 LYS 200 HD3 0.09 -0.02 -0.06 -0.04 1.68 1.65 1h6fA1 LYS 200 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1h6fA1 LYS 200 HE3 -0.10 0.06 -0.12 -0.04 2.99 2.79 1h6fA1 VAL 201 H 0.03 0.09 0.15 -0.55 8.24 7.95 1h6fA1 VAL 201 HA -0.02 0.14 0.72 -0.75 4.13 4.22 1h6fA1 VAL 201 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1h6fA1 VAL 201 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.65 1h6fA1 VAL 201 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1h6fA1 VAL 202 H -0.08 1.00 0.44 -0.55 8.24 9.05 1h6fA1 VAL 202 HA 0.01 0.13 0.86 -0.75 4.13 4.38 1h6fA1 VAL 202 HB -0.17 -0.07 0.11 -0.04 2.12 1.95 1h6fA1 VAL 202 HG13 -0.16 -0.02 -0.14 -0.04 0.97 0.61 1h6fA1 VAL 202 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 1h6fA1 THR 203 H -0.01 0.29 0.25 -0.55 8.28 8.26 1h6fA1 THR 203 HA 0.10 0.26 0.74 -0.75 4.39 4.74 1h6fA1 THR 203 HB -0.07 0.00 -0.23 -0.04 4.32 3.98 1h6fA1 THR 203 HG23 -0.43 -0.01 -0.13 -0.04 1.22 0.62 1h6fA1 PHE 204 H 0.21 0.30 0.09 -0.55 8.34 8.39 1h6fA1 PHE 204 HA -0.07 0.16 0.98 -0.75 4.62 4.94 1h6fA1 PHE 204 HB2 -0.10 0.04 0.18 -0.04 3.15 3.23 1h6fA1 PHE 204 HB3 -0.23 -0.03 0.08 -0.04 3.06 2.85 1h6fA1 PHE 204 HD2 0.15 0.03 -0.15 -0.04 7.28 7.27 1h6fA1 PHE 204 HE2 0.36 0.05 -0.25 -0.04 7.38 7.51 1h6fA1 PHE 204 HZ 0.27 -0.01 -0.40 -0.04 7.32 7.14 1h6fA1 HIS 205 H -0.15 0.25 -0.00 -0.55 8.41 7.96 1h6fA1 HIS 205 HA 0.03 0.09 0.34 -0.75 4.63 4.34 1h6fA1 HIS 205 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.30 1h6fA1 HIS 205 HB3 0.02 0.05 0.05 -0.04 3.20 3.27 1h6fA1 HIS 205 HD2 -0.02 0.03 0.03 -0.04 6.97 6.96 1h6fA1 HIS 205 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 1h6fA1 LYS 206 H 0.09 0.02 -0.32 -0.55 8.42 7.66 1h6fA1 LYS 206 HA 0.12 0.15 0.51 -0.75 4.32 4.35 1h6fA1 LYS 206 HB2 0.21 -0.04 0.01 -0.04 1.87 2.02 1h6fA1 LYS 206 HB3 0.27 0.06 0.04 -0.04 1.79 2.11 1h6fA1 LYS 206 HG2 0.13 0.04 -0.02 -0.04 1.46 1.56 1h6fA1 LYS 206 HG3 0.13 -0.08 -0.01 -0.04 1.46 1.46 1h6fA1 LYS 206 HD2 0.17 0.01 0.02 -0.04 1.69 1.86 1h6fA1 LYS 206 HD3 0.17 0.04 0.01 -0.04 1.68 1.87 1h6fA1 LYS 206 HE2 0.09 -0.00 0.00 -0.04 2.99 3.04 1h6fA1 LYS 206 HE3 0.09 -0.02 0.02 -0.04 2.99 3.03 1h6fA1 LEU 207 H -0.11 0.31 -0.26 -0.55 8.37 7.76 1h6fA1 LEU 207 HA -0.22 0.01 0.34 -0.75 4.35 3.72 1h6fA1 LEU 207 HB2 -0.52 -0.04 0.11 -0.04 1.64 1.15 1h6fA1 LEU 207 HB3 -0.13 0.02 0.12 -0.04 1.64 1.61 1h6fA1 LEU 207 HG -0.11 0.00 -0.03 -0.04 1.64 1.46 1h6fA1 LEU 207 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 1h6fA1 LEU 207 HD23 -0.04 -0.00 -0.37 -0.04 0.89 0.44 1h6fA1 LYS 208 H 0.13 0.21 0.28 -0.55 8.42 8.48 1h6fA1 LYS 208 HA -0.13 0.23 0.60 -0.75 4.32 4.27 1h6fA1 LYS 208 HB2 -0.26 0.00 -0.03 -0.04 1.87 1.54 1h6fA1 LYS 208 HB3 -0.72 -0.12 -0.14 -0.04 1.79 0.77 1h6fA1 LYS 208 HG2 -0.17 -0.00 -0.21 -0.04 1.46 1.04 1h6fA1 LYS 208 HG3 -0.07 0.14 -0.42 -0.04 1.46 1.07 1h6fA1 LYS 208 HD2 -0.19 -0.01 -0.09 -0.04 1.69 1.37 1h6fA1 LYS 208 HD3 -0.58 -0.02 -0.14 -0.04 1.68 0.90 1h6fA1 LYS 208 HE2 -0.16 -0.06 -0.16 -0.04 2.99 2.57 1h6fA1 LYS 208 HE3 -0.07 0.02 -0.09 -0.04 2.99 2.81 1h6fA1 LEU 209 H -0.16 0.73 0.33 -0.55 8.37 8.71 1h6fA1 LEU 209 HA -0.03 0.30 1.03 -0.75 4.35 4.90 1h6fA1 LEU 209 HB2 -0.09 0.03 0.13 -0.04 1.64 1.67 1h6fA1 LEU 209 HB3 -0.04 0.00 -0.04 -0.04 1.64 1.52 1h6fA1 LEU 209 HG -0.09 0.05 -0.12 -0.04 1.64 1.44 1h6fA1 LEU 209 HD13 -0.16 0.02 -0.18 -0.04 0.93 0.57 1h6fA1 LEU 209 HD23 0.02 0.00 -0.22 -0.04 0.89 0.65 1h6fA1 THR 210 H 0.01 0.82 0.36 -0.55 8.28 8.91 1h6fA1 THR 210 HA -0.04 0.18 1.15 -0.75 4.39 4.93 1h6fA1 THR 210 HB 0.11 0.02 -0.15 -0.04 4.32 4.26 1h6fA1 THR 210 HG23 0.19 0.01 -0.25 -0.04 1.22 1.13 1h6fA1 ASN 211 H 0.02 0.14 -0.12 -0.55 8.53 8.03 1h6fA1 ASN 211 HA 0.01 0.43 0.92 -0.75 4.76 5.37 1h6fA1 ASN 211 HB2 0.02 0.01 0.15 -0.04 2.88 3.02 1h6fA1 ASN 211 HB3 0.02 0.02 -0.09 -0.04 2.79 2.70 1h6fA1 ASN 211 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1h6fA1 ASN 211 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 1h6fA1 ASN 212 H 0.07 0.10 -0.12 -0.55 8.53 8.03 1h6fA1 ASN 212 HA 0.04 0.10 0.62 -0.75 4.76 4.77 1h6fA1 ASN 212 HB2 0.07 -0.02 0.12 -0.04 2.88 3.01 1h6fA1 ASN 212 HB3 0.11 0.05 0.20 -0.04 2.79 3.11 1h6fA1 ASN 212 HD21 0.05 0.08 -0.20 -0.04 7.03 6.92 1h6fA1 ASN 212 HD22 0.11 0.06 -0.03 -0.04 7.74 7.84 1h6fA1 ILE 213 H 0.02 0.22 0.16 -0.55 8.25 8.11 1h6fA1 ILE 213 HA 0.02 0.14 0.23 -0.75 4.18 3.82 1h6fA1 ILE 213 HB 0.00 0.04 0.07 -0.04 1.89 1.97 1h6fA1 ILE 213 HG12 0.01 -0.05 0.05 -0.04 1.49 1.47 1h6fA1 ILE 213 HG13 0.01 0.03 -0.25 -0.04 1.21 0.95 1h6fA1 ILE 213 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 1h6fA1 ILE 213 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 1h6fA1 SER 214 H 0.02 -0.01 -0.38 -0.55 8.46 7.54 1h6fA1 SER 214 HA -0.00 0.23 0.65 -0.75 4.49 4.60 1h6fA1 SER 214 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1h6fA1 SER 214 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 1h6fA1 ASP 215 H 0.03 0.42 -0.40 -0.55 8.40 7.90 1h6fA1 ASP 215 HA 0.03 -0.03 0.37 -0.75 4.63 4.25 1h6fA1 ASP 215 HB2 0.14 0.04 0.12 -0.04 2.71 2.96 1h6fA1 ASP 215 HB3 0.07 0.10 0.02 -0.04 2.70 2.85 1h6fA1 LYS 216 H -0.16 0.10 0.20 -0.55 8.42 8.00 1h6fA1 LYS 216 HA -0.12 0.27 0.89 -0.75 4.32 4.61 1h6fA1 LYS 216 HB2 -0.27 -0.03 0.07 -0.04 1.87 1.61 1h6fA1 LYS 216 HB3 -0.16 0.01 0.17 -0.04 1.79 1.77 1h6fA1 LYS 216 HG2 -0.09 0.18 -0.06 -0.04 1.46 1.45 1h6fA1 LYS 216 HG3 -0.09 -0.05 0.01 -0.04 1.46 1.29 1h6fA1 LYS 216 HD2 -0.07 0.13 -0.17 -0.04 1.69 1.54 1h6fA1 LYS 216 HD3 -0.05 -0.00 -0.07 -0.04 1.68 1.52 1h6fA1 LYS 216 HE2 -0.08 -0.02 0.06 -0.04 2.99 2.90 1h6fA1 LYS 216 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 1h6fA1 HIS 217 H -0.25 0.03 -0.02 -0.55 8.41 7.62 1h6fA1 HIS 217 HA -0.28 0.21 0.65 -0.75 4.63 4.46 1h6fA1 HIS 217 HB2 -2.14 -0.07 -0.01 -0.04 3.26 1.01 1h6fA1 HIS 217 HB3 -0.92 0.09 0.10 -0.04 3.20 2.42 1h6fA1 HIS 217 HD2 -0.15 0.04 0.02 -0.04 6.97 6.83 1h6fA1 HIS 217 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 1h6fA1 GLY 218 H -0.14 0.08 -0.31 -0.55 8.43 7.52 1h6fA1 GLY 218 HA2 -0.05 0.05 0.23 -0.51 4.01 3.73 1h6fA1 GLY 218 HA3 -0.03 0.13 0.51 -0.51 4.01 4.10 1h6fA1 PHE 219 H -0.09 -0.17 -0.25 -0.55 8.34 7.28 1h6fA1 PHE 219 HA 0.12 0.16 0.44 -0.75 4.62 4.58 1h6fA1 PHE 219 HB2 0.05 -0.09 -0.15 -0.04 3.15 2.91 1h6fA1 PHE 219 HB3 0.04 0.09 -0.12 -0.04 3.06 3.04 1h6fA1 PHE 219 HD2 0.05 0.04 -0.15 -0.04 7.28 7.18 1h6fA1 PHE 219 HE2 -0.17 0.04 -0.10 -0.04 7.38 7.11 1h6fA1 PHE 219 HZ -0.41 0.04 0.01 -0.04 7.32 6.92 1h6fA1 THR 220 H 0.23 0.64 0.35 -0.55 8.28 8.95 1h6fA1 THR 220 HA 0.06 0.01 0.74 -0.75 4.39 4.46 1h6fA1 THR 220 HB 0.09 0.04 0.19 -0.04 4.32 4.60 1h6fA1 THR 220 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.97 1h6fA1 ILE 221 H 0.01 0.21 0.15 -0.55 8.25 8.08 1h6fA1 ILE 221 HA 0.02 0.18 0.73 -0.75 4.18 4.35 1h6fA1 ILE 221 HB 0.00 0.03 0.08 -0.04 1.89 1.96 1h6fA1 ILE 221 HG12 0.03 0.06 -0.06 -0.04 1.49 1.48 1h6fA1 ILE 221 HG13 0.08 -0.06 -0.22 -0.04 1.21 0.96 1h6fA1 ILE 221 HG23 0.01 -0.03 -0.36 -0.04 0.93 0.50 1h6fA1 ILE 221 HD13 0.07 -0.13 -0.24 -0.04 0.88 0.53 1h6fA1 LEU 222 H -0.04 0.64 0.31 -0.55 8.37 8.74 1h6fA1 LEU 222 HA -0.17 0.18 0.88 -0.75 4.35 4.48 1h6fA1 LEU 222 HB2 -0.11 -0.04 -0.21 -0.04 1.64 1.24 1h6fA1 LEU 222 HB3 -0.48 0.02 -0.10 -0.04 1.64 1.04 1h6fA1 LEU 222 HG -0.16 0.03 -0.32 -0.04 1.64 1.15 1h6fA1 LEU 222 HD13 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1h6fA1 LEU 222 HD23 -0.78 0.06 -0.35 -0.04 0.89 -0.22 1h6fA1 ASN 223 H 0.16 0.17 0.08 -0.55 8.53 8.40 1h6fA1 ASN 223 HA -0.04 0.11 0.70 -0.75 4.76 4.78 1h6fA1 ASN 223 HB2 -0.62 -0.06 0.07 -0.04 2.88 2.23 1h6fA1 ASN 223 HB3 -0.64 0.09 -0.02 -0.04 2.79 2.19 1h6fA1 ASN 223 HD21 -0.11 0.57 -0.20 -0.04 7.03 7.24 1h6fA1 ASN 223 HD22 -0.30 -0.08 -0.11 -0.04 7.74 7.21 1h6fA1 SER 224 H 0.07 0.12 0.10 -0.55 8.46 8.20 1h6fA1 SER 224 HA 0.16 0.05 0.26 -0.75 4.49 4.21 1h6fA1 SER 224 HB2 0.08 0.01 -0.00 -0.04 3.95 4.00 1h6fA1 SER 224 HB3 0.12 0.02 0.06 -0.04 3.93 4.09 1h6fA1 MET 225 H 0.19 0.78 0.31 -0.55 8.47 9.22 1h6fA1 MET 225 HA 0.18 0.04 0.37 -0.75 4.52 4.36 1h6fA1 MET 225 HB2 0.25 0.16 0.14 -0.04 2.15 2.66 1h6fA1 MET 225 HB3 0.29 0.21 0.29 -0.04 2.03 2.79 1h6fA1 MET 225 HG2 0.21 -0.16 -0.31 -0.04 2.63 2.33 1h6fA1 MET 225 HG3 0.22 0.02 -0.01 -0.04 2.56 2.74 1h6fA1 MET 225 HE3 0.34 0.03 0.06 -0.04 2.10 2.48 1h6fA1 HIS 226 H 0.30 0.25 -0.07 -0.55 8.41 8.35 1h6fA1 HIS 226 HA 0.08 0.21 0.96 -0.75 4.63 5.13 1h6fA1 HIS 226 HB2 0.14 0.11 0.03 -0.04 3.26 3.50 1h6fA1 HIS 226 HB3 -0.25 -0.00 0.11 -0.04 3.20 3.01 1h6fA1 HIS 226 HD2 -0.00 0.05 -0.03 -0.04 6.97 6.93 1h6fA1 HIS 226 HE1 0.07 0.02 -0.01 -0.04 7.75 7.78 1h6fA1 LYS 227 H -0.21 0.21 0.22 -0.55 8.42 8.08 1h6fA1 LYS 227 HA -0.42 0.31 1.04 -0.75 4.32 4.49 1h6fA1 LYS 227 HB2 -0.66 -0.01 -0.07 -0.04 1.87 1.09 1h6fA1 LYS 227 HB3 -0.21 -0.10 0.08 -0.04 1.79 1.52 1h6fA1 LYS 227 HG2 -0.28 0.02 -0.15 -0.04 1.46 1.01 1h6fA1 LYS 227 HG3 -0.38 0.08 -0.16 -0.04 1.46 0.96 1h6fA1 LYS 227 HD2 -0.11 -0.07 -0.12 -0.04 1.69 1.35 1h6fA1 LYS 227 HD3 -0.12 0.03 -0.12 -0.04 1.68 1.43 1h6fA1 LYS 227 HE2 -0.28 0.05 -0.15 -0.04 2.99 2.56 1h6fA1 LYS 227 HE3 -0.82 -0.04 -0.16 -0.04 2.99 1.94 1h6fA1 TYR 228 H -0.53 0.81 0.44 -0.55 8.29 8.46 1h6fA1 TYR 228 HA -0.25 0.16 1.08 -0.75 4.56 4.80 1h6fA1 TYR 228 HB2 -1.39 0.02 -0.05 -0.04 3.06 1.60 1h6fA1 TYR 228 HB3 -0.42 0.00 -0.17 -0.04 2.98 2.36 1h6fA1 TYR 228 HD2 -0.19 0.03 -0.39 -0.04 7.15 6.57 1h6fA1 TYR 228 HE2 -0.01 0.09 -0.09 -0.04 6.85 6.81 1h6fA1 GLN 229 H -0.05 0.77 0.23 -0.55 8.47 8.88 1h6fA1 GLN 229 HA -0.10 0.22 0.96 -0.75 4.36 4.69 1h6fA1 GLN 229 HB2 -0.08 -0.03 -0.09 -0.04 2.15 1.91 1h6fA1 GLN 229 HB3 -0.06 0.02 0.03 -0.04 2.02 1.97 1h6fA1 GLN 229 HG2 -0.05 -0.06 -0.10 -0.04 2.40 2.14 1h6fA1 GLN 229 HG3 -0.05 0.14 -0.35 -0.04 2.39 2.08 1h6fA1 GLN 229 HE21 -0.04 0.16 -0.14 -0.04 6.97 6.91 1h6fA1 GLN 229 HE22 -0.03 0.48 -0.01 -0.04 7.69 8.09 1h6fA1 PRO 230 HA -0.11 0.11 0.66 -0.51 4.44 4.59 1h6fA1 PRO 230 HB2 -0.26 -0.04 0.00 -0.04 2.28 1.94 1h6fA1 PRO 230 HB3 -0.47 0.01 0.04 -0.04 2.02 1.56 1h6fA1 PRO 230 HG2 0.11 0.13 0.02 -0.04 2.03 2.24 1h6fA1 PRO 230 HG3 0.27 -0.02 -0.04 -0.04 2.03 2.20 1h6fA1 PRO 230 HD2 -0.01 0.05 -0.07 -0.04 3.68 3.61 1h6fA1 PRO 230 HD3 0.04 0.18 -0.05 -0.04 3.65 3.79 1h6fA1 ARG 231 H -0.21 0.68 0.43 -0.55 8.46 8.80 1h6fA1 ARG 231 HA -0.11 0.23 0.94 -0.75 4.34 4.65 1h6fA1 ARG 231 HB2 -0.11 -0.09 -0.06 -0.04 1.90 1.59 1h6fA1 ARG 231 HB3 -0.24 -0.01 -0.08 -0.04 1.80 1.43 1h6fA1 ARG 231 HG2 -0.06 0.07 -0.31 -0.04 1.67 1.32 1h6fA1 ARG 231 HG3 -0.04 0.06 -0.30 -0.04 1.67 1.36 1h6fA1 ARG 231 HD2 0.01 -0.02 -0.16 -0.04 3.22 3.02 1h6fA1 ARG 231 HD3 -0.00 0.01 -0.14 -0.04 3.22 3.04 1h6fA1 PHE 232 H 0.04 0.52 0.27 -0.55 8.34 8.62 1h6fA1 PHE 232 HA -0.18 0.25 1.04 -0.75 4.62 4.98 1h6fA1 PHE 232 HB2 0.36 -0.02 -0.03 -0.04 3.15 3.42 1h6fA1 PHE 232 HB3 0.26 -0.01 0.12 -0.04 3.06 3.39 1h6fA1 PHE 232 HD2 0.12 -0.01 -0.10 -0.04 7.28 7.25 1h6fA1 PHE 232 HE2 0.05 -0.04 -0.15 -0.04 7.38 7.19 1h6fA1 PHE 232 HZ -0.23 -0.03 -0.10 -0.04 7.32 6.92 1h6fA1 HIS 233 H -0.63 0.72 0.33 -0.55 8.41 8.29 1h6fA1 HIS 233 HA -0.05 0.36 1.16 -0.75 4.63 5.35 1h6fA1 HIS 233 HB2 -0.13 -0.09 -0.09 -0.04 3.26 2.91 1h6fA1 HIS 233 HB3 0.05 0.02 -0.15 -0.04 3.20 3.07 1h6fA1 HIS 233 HD2 -0.02 -0.04 -0.53 -0.04 6.97 6.33 1h6fA1 HIS 233 HE1 -0.01 0.01 -0.21 -0.04 7.75 7.49 1h6fA1 ILE 234 H 0.04 0.64 0.34 -0.55 8.25 8.72 1h6fA1 ILE 234 HA -0.26 0.23 1.10 -0.75 4.18 4.50 1h6fA1 ILE 234 HB 0.16 -0.01 0.13 -0.04 1.89 2.13 1h6fA1 ILE 234 HG12 -0.29 0.03 -0.10 -0.04 1.49 1.09 1h6fA1 ILE 234 HG13 -0.16 -0.04 -0.30 -0.04 1.21 0.67 1h6fA1 ILE 234 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.63 1h6fA1 ILE 234 HD13 -0.16 -0.00 -0.14 -0.04 0.88 0.54 1h6fA1 VAL 235 H -0.11 0.69 0.31 -0.55 8.24 8.58 1h6fA1 VAL 235 HA -0.09 0.27 1.03 -0.75 4.13 4.59 1h6fA1 VAL 235 HB -0.24 -0.06 0.09 -0.04 2.12 1.87 1h6fA1 VAL 235 HG13 -0.13 0.02 -0.30 -0.04 0.97 0.52 1h6fA1 VAL 235 HG23 -1.02 0.02 -0.26 -0.04 0.95 -0.35 1h6fA1 ARG 236 H 0.04 0.24 0.09 -0.55 8.46 8.28 1h6fA1 ARG 236 HA -0.18 0.16 0.80 -0.75 4.34 4.37 1h6fA1 ARG 236 HB2 0.06 -0.02 0.08 -0.04 1.90 1.99 1h6fA1 ARG 236 HB3 -0.01 -0.00 0.24 -0.04 1.80 1.99 1h6fA1 ARG 236 HG2 -0.15 -0.03 -0.05 -0.04 1.67 1.39 1h6fA1 ARG 236 HG3 -0.54 0.13 0.01 -0.04 1.67 1.23 1h6fA1 ARG 236 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.11 1h6fA1 ARG 236 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 1h6fA1 ALA 237 H -0.04 0.43 0.25 -0.55 8.40 8.49 1h6fA1 ALA 237 HA -0.03 0.07 0.48 -0.75 4.34 4.11 1h6fA1 ALA 237 HB3 0.00 0.01 -0.19 -0.04 1.41 1.20 1h6fA1 ASN 238 H -0.00 0.15 0.07 -0.55 8.53 8.20 1h6fA1 ASN 238 HA 0.04 0.26 0.87 -0.75 4.76 5.17 1h6fA1 ASN 238 HB2 0.01 0.04 0.16 -0.04 2.88 3.06 1h6fA1 ASN 238 HB3 -0.01 -0.00 -0.05 -0.04 2.79 2.70 1h6fA1 ASN 238 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 1h6fA1 ASN 238 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.62 1h6fA1 ASP 239 H 0.03 0.15 -0.19 -0.55 8.40 7.85 1h6fA1 ASP 239 HA 0.04 0.23 0.82 -0.75 4.63 4.97 1h6fA1 ASP 239 HB2 0.01 0.12 -0.17 -0.04 2.71 2.63 1h6fA1 ASP 239 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 1h6fA1 ILE 240 H 0.06 0.29 0.04 -0.55 8.25 8.09 1h6fA1 ILE 240 HA 0.07 0.08 0.27 -0.75 4.18 3.85 1h6fA1 ILE 240 HB 0.06 -0.01 0.05 -0.04 1.89 1.95 1h6fA1 ILE 240 HG12 0.07 -0.00 0.02 -0.04 1.49 1.54 1h6fA1 ILE 240 HG13 0.08 0.10 -0.02 -0.04 1.21 1.33 1h6fA1 ILE 240 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 1h6fA1 ILE 240 HD13 0.10 0.01 -0.17 -0.04 0.88 0.78 1h6fA1 LEU 241 H 0.06 0.05 -0.36 -0.55 8.37 7.58 1h6fA1 LEU 241 HA 0.10 0.14 0.44 -0.75 4.35 4.27 1h6fA1 LEU 241 HB2 0.05 -0.02 -0.03 -0.04 1.64 1.60 1h6fA1 LEU 241 HB3 0.08 0.05 0.05 -0.04 1.64 1.78 1h6fA1 LEU 241 HG 0.05 -0.07 0.00 -0.04 1.64 1.58 1h6fA1 LEU 241 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1h6fA1 LEU 241 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1h6fA1 LYS 242 H 0.08 0.58 -0.37 -0.55 8.42 8.15 1h6fA1 LYS 242 HA 0.15 0.09 0.46 -0.75 4.32 4.27 1h6fA1 LYS 242 HB2 0.05 0.12 0.07 -0.04 1.87 2.07 1h6fA1 LYS 242 HB3 0.06 -0.01 0.05 -0.04 1.79 1.85 1h6fA1 LYS 242 HG2 -0.04 0.05 -0.03 -0.04 1.46 1.40 1h6fA1 LYS 242 HG3 0.01 -0.09 -0.02 -0.04 1.46 1.32 1h6fA1 LYS 242 HD2 0.01 -0.22 0.03 -0.04 1.69 1.46 1h6fA1 LYS 242 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 1h6fA1 LYS 242 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.94 1h6fA1 LYS 242 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1h6fA1 LEU 243 H 0.13 0.38 -0.49 -0.55 8.37 7.84 1h6fA1 LEU 243 HA 0.12 0.00 0.29 -0.75 4.35 4.00 1h6fA1 LEU 243 HB2 0.11 0.18 0.08 -0.04 1.64 1.97 1h6fA1 LEU 243 HB3 0.20 -0.03 -0.09 -0.04 1.64 1.68 1h6fA1 LEU 243 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 1h6fA1 LEU 243 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 1h6fA1 LEU 243 HD23 -0.16 -0.02 -0.13 -0.04 0.89 0.54 1h6fA1 PRO 244 HA -0.09 0.11 0.46 -0.51 4.44 4.40 1h6fA1 PRO 244 HB2 -0.91 0.02 -0.05 -0.04 2.28 1.31 1h6fA1 PRO 244 HB3 -0.28 -0.00 0.09 -0.04 2.02 1.78 1h6fA1 PRO 244 HG2 -0.02 0.03 0.03 -0.04 2.03 2.04 1h6fA1 PRO 244 HG3 -0.03 0.00 -0.01 -0.04 2.03 1.96 1h6fA1 PRO 244 HD2 0.29 0.36 -0.11 -0.04 3.68 4.17 1h6fA1 PRO 244 HD3 0.12 0.04 -0.03 -0.04 3.65 3.74 1h6fA1 TYR 245 H 0.28 0.31 -0.58 -0.55 8.29 7.75 1h6fA1 TYR 245 HA 0.03 0.19 0.87 -0.75 4.56 4.90 1h6fA1 TYR 245 HB2 0.02 0.01 0.00 -0.04 3.06 3.06 1h6fA1 TYR 245 HB3 0.02 -0.04 0.11 -0.04 2.98 3.02 1h6fA1 TYR 245 HD2 0.02 0.03 -0.08 -0.04 7.15 7.07 1h6fA1 TYR 245 HE2 0.01 0.12 0.00 -0.04 6.85 6.94 1h6fA1 SER 246 H 0.18 0.32 -0.17 -0.55 8.46 8.25 1h6fA1 SER 246 HA 0.11 0.14 0.94 -0.75 4.49 4.93 1h6fA1 SER 246 HB2 0.09 0.01 -0.07 -0.04 3.95 3.94 1h6fA1 SER 246 HB3 0.05 -0.02 -0.02 -0.04 3.93 3.89 1h6fA1 THR 247 H 0.08 0.10 0.14 -0.55 8.28 8.06 1h6fA1 THR 247 HA 0.14 0.11 0.59 -0.75 4.39 4.47 1h6fA1 THR 247 HB 0.06 -0.05 0.12 -0.04 4.32 4.42 1h6fA1 THR 247 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 1h6fA1 PHE 248 H 0.30 0.16 0.15 -0.55 8.34 8.40 1h6fA1 PHE 248 HA 0.01 0.17 0.74 -0.75 4.62 4.79 1h6fA1 PHE 248 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.11 1h6fA1 PHE 248 HB3 0.02 -0.01 -0.21 -0.04 3.06 2.82 1h6fA1 PHE 248 HD2 -0.25 0.01 -0.26 -0.04 7.28 6.74 1h6fA1 PHE 248 HE2 -0.19 0.14 -0.12 -0.04 7.38 7.17 1h6fA1 PHE 248 HZ -0.10 -0.03 -0.15 -0.04 7.32 7.01 1h6fA1 ARG 249 H 0.06 0.66 0.29 -0.55 8.46 8.92 1h6fA1 ARG 249 HA -0.03 0.13 0.83 -0.75 4.34 4.51 1h6fA1 ARG 249 HB2 0.13 -0.03 0.25 -0.04 1.90 2.22 1h6fA1 ARG 249 HB3 -0.15 0.02 0.01 -0.04 1.80 1.64 1h6fA1 ARG 249 HG2 0.01 0.01 0.02 -0.04 1.67 1.68 1h6fA1 ARG 249 HG3 0.06 0.00 -0.06 -0.04 1.67 1.63 1h6fA1 ARG 249 HD2 0.15 -0.03 0.00 -0.04 3.22 3.30 1h6fA1 ARG 249 HD3 0.15 0.03 -0.00 -0.04 3.22 3.36 1h6fA1 THR 250 H -0.13 0.21 0.07 -0.55 8.28 7.88 1h6fA1 THR 250 HA -0.03 0.27 0.95 -0.75 4.39 4.82 1h6fA1 THR 250 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1h6fA1 THR 250 HG23 -0.08 -0.01 -0.24 -0.04 1.22 0.84 1h6fA1 TYR 251 H 0.06 0.86 0.33 -0.55 8.29 8.99 1h6fA1 TYR 251 HA -0.14 0.10 0.80 -0.75 4.56 4.56 1h6fA1 TYR 251 HB2 0.24 -0.01 0.12 -0.04 3.06 3.37 1h6fA1 TYR 251 HB3 -0.15 0.01 -0.05 -0.04 2.98 2.74 1h6fA1 TYR 251 HD2 -0.01 0.07 -0.08 -0.04 7.15 7.09 1h6fA1 TYR 251 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.75 1h6fA1 LEU 252 H -0.22 0.20 0.16 -0.55 8.37 7.96 1h6fA1 LEU 252 HA -0.10 0.20 0.85 -0.75 4.35 4.55 1h6fA1 LEU 252 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.55 1h6fA1 LEU 252 HB3 -0.10 0.02 -0.05 -0.04 1.64 1.47 1h6fA1 LEU 252 HG -0.12 -0.02 -0.21 -0.04 1.64 1.26 1h6fA1 LEU 252 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 1h6fA1 LEU 252 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.68 1h6fA1 PHE 253 H 0.06 0.34 0.04 -0.55 8.34 8.23 1h6fA1 PHE 253 HA -0.08 0.19 0.81 -0.75 4.62 4.78 1h6fA1 PHE 253 HB2 -0.09 0.05 0.14 -0.04 3.15 3.21 1h6fA1 PHE 253 HB3 -0.24 -0.06 0.06 -0.04 3.06 2.78 1h6fA1 PHE 253 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 1h6fA1 PHE 253 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.20 1h6fA1 PHE 253 HZ -0.11 0.00 -0.42 -0.04 7.32 6.75 1h6fA1 PRO 254 HA -0.07 0.10 0.45 -0.51 4.44 4.41 1h6fA1 PRO 254 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1h6fA1 PRO 254 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1h6fA1 PRO 254 HG2 -0.03 0.06 0.03 -0.04 2.03 2.04 1h6fA1 PRO 254 HG3 -0.05 0.04 -0.03 -0.04 2.03 1.95 1h6fA1 PRO 254 HD2 -0.03 0.09 0.15 -0.04 3.68 3.85 1h6fA1 PRO 254 HD3 -0.10 0.34 -0.20 -0.04 3.65 3.65 1h6fA1 GLU 255 H -0.13 0.06 -0.37 -0.55 8.60 7.62 1h6fA1 GLU 255 HA -1.13 0.16 0.52 -0.75 4.29 3.09 1h6fA1 GLU 255 HB2 -0.06 0.04 0.03 -0.04 2.09 2.06 1h6fA1 GLU 255 HB3 -0.10 -0.02 0.04 -0.04 1.99 1.86 1h6fA1 GLU 255 HG2 -0.27 0.08 -0.25 -0.04 2.34 1.85 1h6fA1 GLU 255 HG3 -0.04 -0.01 -0.08 -0.04 2.34 2.16 1h6fA1 THR 256 H -0.24 0.48 -0.36 -0.55 8.28 7.62 1h6fA1 THR 256 HA -0.55 0.17 0.76 -0.75 4.39 4.02 1h6fA1 THR 256 HB -0.85 -0.02 0.12 -0.04 4.32 3.52 1h6fA1 THR 256 HG23 -1.43 -0.04 -0.08 -0.04 1.22 -0.37 1h6fA1 GLU 257 H -0.11 0.27 -0.24 -0.55 8.60 7.98 1h6fA1 GLU 257 HA -0.04 0.14 0.59 -0.75 4.29 4.23 1h6fA1 GLU 257 HB2 -0.04 -0.06 0.18 -0.04 2.09 2.13 1h6fA1 GLU 257 HB3 0.07 0.02 0.13 -0.04 1.99 2.17 1h6fA1 GLU 257 HG2 -0.07 -0.02 -0.19 -0.04 2.34 2.02 1h6fA1 GLU 257 HG3 -0.12 0.02 -0.03 -0.04 2.34 2.17 1h6fA1 PHE 258 H -0.36 0.56 0.40 -0.55 8.34 8.38 1h6fA1 PHE 258 HA 0.00 0.19 0.60 -0.75 4.62 4.66 1h6fA1 PHE 258 HB2 0.05 -0.06 -0.28 -0.04 3.15 2.82 1h6fA1 PHE 258 HB3 0.14 0.13 -0.35 -0.04 3.06 2.94 1h6fA1 PHE 258 HD2 0.08 0.18 -0.46 -0.04 7.28 7.04 1h6fA1 PHE 258 HE2 0.03 -0.03 -0.20 -0.04 7.38 7.14 1h6fA1 PHE 258 HZ -0.05 -0.03 -0.19 -0.04 7.32 7.00 1h6fA1 ILE 259 H -0.01 0.70 0.27 -0.55 8.25 8.67 1h6fA1 ILE 259 HA -0.25 0.23 1.03 -0.75 4.18 4.43 1h6fA1 ILE 259 HB -0.86 0.04 0.09 -0.04 1.89 1.11 1h6fA1 ILE 259 HG12 -1.39 -0.05 -0.17 -0.04 1.49 -0.16 1h6fA1 ILE 259 HG13 -0.80 -0.02 -0.24 -0.04 1.21 0.11 1h6fA1 ILE 259 HG23 -0.70 0.00 -0.23 -0.04 0.93 -0.04 1h6fA1 ILE 259 HD13 -0.60 -0.02 -0.31 -0.04 0.88 -0.10 1h6fA1 ALA 260 H 0.17 0.61 0.30 -0.55 8.40 8.94 1h6fA1 ALA 260 HA 0.29 0.22 0.61 -0.75 4.34 4.70 1h6fA1 ALA 260 HB3 0.27 0.02 -0.03 -0.04 1.41 1.63 1h6fA1 VAL 261 H 0.08 0.74 0.34 -0.55 8.24 8.86 1h6fA1 VAL 261 HA 0.14 0.05 0.84 -0.75 4.13 4.41 1h6fA1 VAL 261 HB 0.14 -0.02 0.10 -0.04 2.12 2.30 1h6fA1 VAL 261 HG13 0.28 0.02 -0.28 -0.04 0.97 0.95 1h6fA1 VAL 261 HG23 0.04 -0.01 -0.50 -0.04 0.95 0.43 1h6fA1 THR 262 H 0.07 0.16 0.19 -0.55 8.28 8.15 1h6fA1 THR 262 HA -0.03 0.27 1.03 -0.75 4.39 4.91 1h6fA1 THR 262 HB -0.00 0.02 0.17 -0.04 4.32 4.46 1h6fA1 THR 262 HG23 0.03 0.01 0.00 -0.04 1.22 1.22 1h6fA1 ALA 263 H 0.01 0.15 0.05 -0.55 8.40 8.06 1h6fA1 ALA 263 HA -0.18 0.11 0.55 -0.75 4.34 4.07 1h6fA1 ALA 263 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 1h6fA1 TYR 264 H -0.22 0.14 0.03 -0.55 8.29 7.69 1h6fA1 TYR 264 HA 0.05 0.02 0.33 -0.75 4.56 4.20 1h6fA1 TYR 264 HB2 -0.02 0.02 -0.00 -0.04 3.06 3.02 1h6fA1 TYR 264 HB3 -0.01 0.01 -0.15 -0.04 2.98 2.79 1h6fA1 TYR 264 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 1h6fA1 TYR 264 HE2 -0.01 0.10 -0.12 -0.04 6.85 6.78 1h6fA1 GLN 265 H 0.13 0.06 0.14 -0.55 8.47 8.25 1h6fA1 GLN 265 HA -0.08 0.20 0.74 -0.75 4.36 4.47 1h6fA1 GLN 265 HB2 -0.61 -0.02 0.11 -0.04 2.15 1.59 1h6fA1 GLN 265 HB3 -0.75 0.01 0.02 -0.04 2.02 1.25 1h6fA1 GLN 265 HG2 0.20 0.03 0.02 -0.04 2.40 2.61 1h6fA1 GLN 265 HG3 0.04 -0.00 0.01 -0.04 2.39 2.39 1h6fA1 GLN 265 HE21 0.08 -0.04 -0.04 -0.04 6.97 6.92 1h6fA1 GLN 265 HE22 0.12 0.25 -0.03 -0.04 7.69 7.99 1h6fA1 ASN 266 H -0.27 0.10 0.10 -0.55 8.53 7.91 1h6fA1 ASN 266 HA -0.17 0.14 0.71 -0.75 4.76 4.69 1h6fA1 ASN 266 HB2 -0.51 0.10 0.08 -0.04 2.88 2.50 1h6fA1 ASN 266 HB3 -0.06 0.01 0.21 -0.04 2.79 2.92 1h6fA1 ASN 266 HD21 0.12 0.03 0.08 -0.04 7.03 7.22 1h6fA1 ASN 266 HD22 0.18 0.30 0.11 -0.04 7.74 8.28 1h6fA1 ASP 267 H -0.01 0.29 0.15 -0.55 8.40 8.29 1h6fA1 ASP 267 HA -0.03 0.06 0.36 -0.75 4.63 4.26 1h6fA1 ASP 267 HB2 0.00 0.02 0.09 -0.04 2.71 2.77 1h6fA1 ASP 267 HB3 -0.01 0.03 0.02 -0.04 2.70 2.69 1h6fA1 LYS 268 H -0.01 0.11 -0.28 -0.55 8.42 7.69 1h6fA1 LYS 268 HA -0.04 0.09 0.44 -0.75 4.32 4.07 1h6fA1 LYS 268 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 1h6fA1 LYS 268 HB3 -0.02 0.08 -0.00 -0.04 1.79 1.80 1h6fA1 LYS 268 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1h6fA1 LYS 268 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 1h6fA1 LYS 268 HD2 0.03 0.07 0.02 -0.04 1.69 1.78 1h6fA1 LYS 268 HD3 0.00 0.03 0.01 -0.04 1.68 1.67 1h6fA1 LYS 268 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1h6fA1 LYS 268 HE3 0.01 0.04 0.01 -0.04 2.99 3.02 1h6fA1 ILE 269 H -0.04 0.25 -0.25 -0.55 8.25 7.65 1h6fA1 ILE 269 HA -0.03 0.13 0.49 -0.75 4.18 4.02 1h6fA1 ILE 269 HB -0.06 0.07 0.17 -0.04 1.89 2.02 1h6fA1 ILE 269 HG12 0.08 -0.08 -0.03 -0.04 1.49 1.42 1h6fA1 ILE 269 HG13 0.16 0.16 0.01 -0.04 1.21 1.51 1h6fA1 ILE 269 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1h6fA1 ILE 269 HD13 0.21 -0.01 -0.20 -0.04 0.88 0.84 1h6fA1 THR 270 H -0.19 0.27 -0.13 -0.55 8.28 7.69 1h6fA1 THR 270 HA -0.54 0.03 0.27 -0.75 4.39 3.39 1h6fA1 THR 270 HB -0.09 0.14 0.09 -0.04 4.32 4.43 1h6fA1 THR 270 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.11 1h6fA1 GLN 271 H -0.09 0.46 -0.29 -0.55 8.47 8.00 1h6fA1 GLN 271 HA -0.05 0.04 0.36 -0.75 4.36 3.95 1h6fA1 GLN 271 HB2 -0.05 0.05 0.11 -0.04 2.15 2.22 1h6fA1 GLN 271 HB3 -0.07 0.10 0.08 -0.04 2.02 2.08 1h6fA1 GLN 271 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 1h6fA1 GLN 271 HG3 -0.05 -0.01 -0.08 -0.04 2.39 2.21 1h6fA1 GLN 271 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.95 1h6fA1 GLN 271 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 1h6fA1 LEU 272 H -0.14 0.41 -0.26 -0.55 8.37 7.83 1h6fA1 LEU 272 HA -0.17 0.02 0.37 -0.75 4.35 3.82 1h6fA1 LEU 272 HB2 -0.50 0.11 0.13 -0.04 1.64 1.33 1h6fA1 LEU 272 HB3 -1.00 -0.04 -0.05 -0.04 1.64 0.51 1h6fA1 LEU 272 HG -0.24 0.07 0.04 -0.04 1.64 1.46 1h6fA1 LEU 272 HD13 -0.56 -0.01 -0.15 -0.04 0.93 0.16 1h6fA1 LEU 272 HD23 -0.29 -0.02 -0.04 -0.04 0.89 0.51 1h6fA1 LYS 273 H -0.01 0.49 -0.24 -0.55 8.42 8.10 1h6fA1 LYS 273 HA 0.26 0.03 0.38 -0.75 4.32 4.23 1h6fA1 LYS 273 HB2 -0.07 0.10 0.12 -0.04 1.87 1.98 1h6fA1 LYS 273 HB3 0.00 -0.07 0.00 -0.04 1.79 1.69 1h6fA1 LYS 273 HG2 0.21 0.18 0.03 -0.04 1.46 1.83 1h6fA1 LYS 273 HG3 -0.47 -0.13 -0.09 -0.04 1.46 0.74 1h6fA1 LYS 273 HD2 0.15 -0.08 0.01 -0.04 1.69 1.73 1h6fA1 LYS 273 HD3 0.20 -0.00 -0.05 -0.04 1.68 1.79 1h6fA1 LYS 273 HE2 -0.16 -0.04 0.09 -0.04 2.99 2.84 1h6fA1 LYS 273 HE3 0.02 -0.13 0.03 -0.04 2.99 2.86 1h6fA1 ILE 274 H -0.04 0.56 -0.11 -0.55 8.25 8.11 1h6fA1 ILE 274 HA 0.02 -0.01 0.35 -0.75 4.18 3.78 1h6fA1 ILE 274 HB -0.01 0.07 0.16 -0.04 1.89 2.07 1h6fA1 ILE 274 HG12 0.10 -0.02 0.01 -0.04 1.49 1.54 1h6fA1 ILE 274 HG13 -0.02 0.02 0.04 -0.04 1.21 1.20 1h6fA1 ILE 274 HG23 0.07 0.02 -0.36 -0.04 0.93 0.63 1h6fA1 ILE 274 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 1h6fA1 ASP 275 H -0.03 0.66 -0.14 -0.55 8.40 8.34 1h6fA1 ASP 275 HA -0.02 0.04 0.31 -0.75 4.63 4.21 1h6fA1 ASP 275 HB2 -0.05 0.06 0.07 -0.04 2.71 2.75 1h6fA1 ASP 275 HB3 -0.03 -0.07 0.07 -0.04 2.70 2.63 1h6fA1 ASN 276 H -0.03 0.22 -0.59 -0.55 8.53 7.58 1h6fA1 ASN 276 HA 0.02 0.18 1.00 -0.75 4.76 5.21 1h6fA1 ASN 276 HB2 0.27 0.19 0.05 -0.04 2.88 3.35 1h6fA1 ASN 276 HB3 0.30 -0.11 0.01 -0.04 2.79 2.95 1h6fA1 ASN 276 HD21 -0.08 -0.10 -0.08 -0.04 7.03 6.74 1h6fA1 ASN 276 HD22 -0.06 0.47 0.07 -0.04 7.74 8.18 1h6fA1 ASN 277 H -0.27 0.58 0.06 -0.55 8.53 8.35 1h6fA1 ASN 277 HA -0.48 0.14 0.75 -0.75 4.76 4.42 1h6fA1 ASN 277 HB2 -1.74 0.03 0.10 -0.04 2.88 1.23 1h6fA1 ASN 277 HB3 -0.42 0.04 0.17 -0.04 2.79 2.53 1h6fA1 ASN 277 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 1h6fA1 ASN 277 HD22 -0.41 0.04 -0.04 -0.04 7.74 7.30 1h6fA1 PRO 278 HA -0.12 0.11 0.36 -0.51 4.44 4.29 1h6fA1 PRO 278 HB2 -0.43 -0.01 0.04 -0.04 2.28 1.84 1h6fA1 PRO 278 HB3 -0.20 0.03 0.08 -0.04 2.02 1.89 1h6fA1 PRO 278 HG2 -0.11 0.01 0.09 -0.04 2.03 1.99 1h6fA1 PRO 278 HG3 -0.08 0.09 0.06 -0.04 2.03 2.06 1h6fA1 PRO 278 HD2 -0.06 0.03 0.24 -0.04 3.68 3.85 1h6fA1 PRO 278 HD3 -0.01 0.45 0.36 -0.04 3.65 4.41 1h6fA1 PHE 279 H -0.10 0.12 -0.24 -0.55 8.34 7.56 1h6fA1 PHE 279 HA -0.03 0.10 0.51 -0.75 4.62 4.44 1h6fA1 PHE 279 HB2 -0.06 0.01 -0.01 -0.04 3.15 3.04 1h6fA1 PHE 279 HB3 -0.02 0.02 0.03 -0.04 3.06 3.05 1h6fA1 PHE 279 HD2 -0.02 0.01 0.02 -0.04 7.28 7.26 1h6fA1 PHE 279 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 1h6fA1 PHE 279 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 1h6fA1 ALA 280 H 0.00 0.51 -0.37 -0.55 8.40 7.99 1h6fA1 ALA 280 HA 0.19 0.12 0.77 -0.75 4.34 4.66 1h6fA1 ALA 280 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 1h6fA1 LYS 281 H -0.02 0.40 -0.24 -0.55 8.42 8.00 1h6fA1 LYS 281 HA -0.01 0.17 0.28 -0.75 4.32 4.01 1h6fA1 LYS 281 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.87 1h6fA1 LYS 281 HB3 -0.06 0.06 0.13 -0.04 1.79 1.89 1h6fA1 LYS 281 HG2 -0.06 0.09 0.02 -0.04 1.46 1.46 1h6fA1 LYS 281 HG3 -0.06 -0.02 -0.34 -0.04 1.46 1.00 1h6fA1 LYS 281 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.52 1h6fA1 LYS 281 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1h6fA1 LYS 281 HE2 -0.07 0.01 0.02 -0.04 2.99 2.92 1h6fA1 LYS 281 HE3 -0.09 0.09 0.08 -0.04 2.99 3.03 1h6fA1 GLY 282 H -0.11 0.12 -0.51 -0.55 8.43 7.38 1h6fA1 GLY 282 HA2 -0.16 0.06 0.41 -0.51 4.01 3.81 1h6fA1 GLY 282 HA3 -0.32 -0.00 0.24 -0.51 4.01 3.41 1h6fA1 PHE 283 H -0.01 0.54 -0.29 -0.55 8.34 8.03 1h6fA1 PHE 283 HA -0.00 0.16 0.83 -0.75 4.62 4.86 1h6fA1 PHE 283 HB2 -0.01 0.11 0.05 -0.04 3.15 3.27 1h6fA1 PHE 283 HB3 -0.00 -0.07 0.11 -0.04 3.06 3.05 1h6fA1 PHE 283 HD2 0.00 0.06 0.03 -0.04 7.28 7.34 1h6fA1 PHE 283 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.31 1h6fA1 PHE 283 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1h6fA1 ARG 284 H 0.02 0.38 -0.25 -0.55 8.46 8.06 1h6fA1 ARG 284 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1h6fA1 ARG 284 HB2 -0.01 0.12 0.09 -0.04 1.90 2.05 1h6fA1 ARG 284 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.71 1h6fA1 ARG 284 HG2 0.01 -0.06 -0.18 -0.04 1.67 1.39 1h6fA1 ARG 284 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1h6fA1 ARG 284 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1h6fA1 ARG 284 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.12 1h6fA1 ASP 285 H 0.01 0.10 0.05 -0.55 8.40 8.01 1h6fA1 ASP 285 HA 0.01 0.15 0.23 -0.75 4.63 4.27 1h6fA1 ASP 285 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 1h6fA1 ASP 285 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72