============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 10 1.000 161.402 88.997 118.086 -99.200 -91.000 PHE 21 1.000 151.803 72.052 114.447 -99.200 -91.000 PHE 26 1.000 151.956 75.280 125.575 -99.200 -91.000 TYR 34 0.840 174.783 71.990 119.388 -99.200 -91.000 PHE 46 1.000 172.434 78.585 126.522 -99.200 -91.000 PHE 60 1.000 170.101 74.602 127.099 -99.200 -91.000 PHE 62 1.000 164.930 72.417 128.985 -99.200 -91.000 TYR 63 0.840 162.538 68.877 139.143 -99.200 -91.000 TYR 85 0.840 165.992 72.249 139.329 -99.200 -91.000 TYR 86 0.840 171.666 66.318 140.327 -99.200 -91.000 TYR 92 0.840 177.555 65.880 132.352 -99.200 -91.000 TYR 100 0.840 167.496 67.795 114.429 -99.200 -91.000 TRP 101 1.040 170.863 70.446 122.460 -99.200 -91.000 TRP6 101 1.020 172.959 70.872 123.441 -99.200 -91.000 HIS 104 0.900 175.920 55.221 119.613 -99.200 -91.000 TYR 156 0.840 151.047 50.138 116.705 -99.200 -91.000 TYR 178 0.840 170.012 56.907 131.627 -99.200 -91.000 TYR 185 0.840 155.865 51.681 128.404 -99.200 -91.000 PHE 201 1.000 158.779 53.402 123.540 -99.200 -91.000 TRP 214 1.040 166.076 54.690 117.845 -99.200 -91.000 TRP6 214 1.020 164.391 53.392 118.875 -99.200 -91.000 PHE 220 1.000 165.742 59.443 128.645 -99.200 -91.000 TYR 224 0.840 165.762 58.661 133.900 -99.200 -91.000 TYR 225 0.840 168.776 68.707 136.718 -99.200 -91.000 PHE 228 1.000 169.056 69.380 126.634 -99.200 -91.000 PHE 237 1.000 170.010 61.900 129.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lywH1 GLY 106 HA2 0.00 -0.04 0.14 -0.51 4.01 3.61 1lywH1 GLY 106 HA3 0.00 -0.04 0.21 -0.51 4.01 3.68 1lywH1 GLY 107 H -0.00 0.06 -0.04 -0.55 8.43 7.91 1lywH1 GLY 107 HA2 0.01 0.22 0.90 -0.51 4.01 4.62 1lywH1 GLY 107 HA3 -0.00 -0.08 0.39 -0.51 4.01 3.81 1lywH1 VAL 108 H -0.01 0.15 0.16 -0.55 8.24 7.99 1lywH1 VAL 108 HA -0.01 0.29 0.92 -0.75 4.13 4.57 1lywH1 VAL 108 HB -0.03 0.00 -0.06 -0.04 2.12 2.00 1lywH1 VAL 108 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.68 1lywH1 VAL 108 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.73 1lywH1 LYS 109 H -0.02 0.29 0.02 -0.55 8.42 8.16 1lywH1 LYS 109 HA -0.02 0.16 0.82 -0.75 4.32 4.52 1lywH1 LYS 109 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1lywH1 LYS 109 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 1lywH1 LYS 109 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.38 1lywH1 LYS 109 HG3 -0.01 -0.02 -0.30 -0.04 1.46 1.08 1lywH1 LYS 109 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.59 1lywH1 LYS 109 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1lywH1 LYS 109 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1lywH1 LYS 109 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1lywH1 VAL 110 H -0.03 0.18 -0.04 -0.55 8.24 7.80 1lywH1 VAL 110 HA -0.03 0.12 0.72 -0.75 4.13 4.19 1lywH1 VAL 110 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 1lywH1 VAL 110 HG13 -0.03 0.06 -0.11 -0.04 0.97 0.85 1lywH1 VAL 110 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 1lywH1 GLU 111 H -0.01 0.20 0.09 -0.55 8.60 8.33 1lywH1 GLU 111 HA 0.00 0.08 0.57 -0.75 4.29 4.20 1lywH1 GLU 111 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 1lywH1 GLU 111 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 1lywH1 GLU 111 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.25 1lywH1 GLU 111 HG3 -0.01 0.09 -0.07 -0.04 2.34 2.31 1lywH1 ARG 112 H 0.02 0.12 0.12 -0.55 8.46 8.16 1lywH1 ARG 112 HA 0.03 0.03 0.27 -0.75 4.34 3.92 1lywH1 ARG 112 HB2 0.01 0.13 -0.39 -0.04 1.90 1.61 1lywH1 ARG 112 HB3 0.02 0.01 0.18 -0.04 1.80 1.96 1lywH1 ARG 112 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1lywH1 ARG 112 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1lywH1 ARG 112 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1lywH1 ARG 112 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1lywH1 GLN 113 H 0.05 0.06 -0.34 -0.55 8.47 7.69 1lywH1 GLN 113 HE21 0.05 0.22 0.04 -0.04 6.97 7.24 1lywH1 GLN 113 HE22 0.11 0.27 0.04 -0.04 7.69 8.06 1lywH1 GLN 113 HA 0.06 0.13 0.58 -0.75 4.36 4.37 1lywH1 GLN 113 HB2 0.02 0.06 -0.06 -0.04 2.15 2.13 1lywH1 GLN 113 HB3 0.05 -0.05 0.03 -0.04 2.02 2.01 1lywH1 GLN 113 HG2 0.01 -0.09 -0.06 -0.04 2.40 2.22 1lywH1 GLN 113 HG3 0.15 0.03 -0.39 -0.04 2.39 2.14 1lywH1 VAL 114 H 0.09 0.23 0.19 -0.55 8.24 8.20 1lywH1 VAL 114 HA 0.06 0.11 0.78 -0.75 4.13 4.32 1lywH1 VAL 114 HB 0.03 -0.02 0.17 -0.04 2.12 2.27 1lywH1 VAL 114 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 1lywH1 VAL 114 HG23 0.01 0.03 -0.01 -0.04 0.95 0.93 1lywH1 PHE 115 H -0.27 0.28 0.15 -0.55 8.34 7.95 1lywH1 PHE 115 HA 0.00 0.13 0.57 -0.75 4.62 4.56 1lywH1 PHE 115 HB2 0.01 -0.05 0.12 -0.04 3.15 3.19 1lywH1 PHE 115 HB3 0.00 0.04 -0.16 -0.04 3.06 2.90 1lywH1 PHE 115 HD2 0.00 0.10 -0.27 -0.04 7.28 7.07 1lywH1 PHE 115 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 1lywH1 PHE 115 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1lywH1 GLY 116 H 0.17 0.17 0.14 -0.55 8.43 8.37 1lywH1 GLY 116 HA2 -0.20 0.21 1.02 -0.51 4.01 4.54 1lywH1 GLY 116 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 1lywH1 GLU 117 H -0.12 0.20 0.13 -0.55 8.60 8.27 1lywH1 GLU 117 HA 0.09 0.14 0.75 -0.75 4.29 4.51 1lywH1 GLU 117 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.13 1lywH1 GLU 117 HB3 0.02 0.06 -0.03 -0.04 1.99 2.00 1lywH1 GLU 117 HG2 0.09 0.04 -0.04 -0.04 2.34 2.38 1lywH1 GLU 117 HG3 -0.19 -0.02 -0.05 -0.04 2.34 2.04 1lywH1 ALA 118 H 0.05 0.21 0.06 -0.55 8.40 8.18 1lywH1 ALA 118 HA 0.01 0.05 0.60 -0.75 4.34 4.24 1lywH1 ALA 118 HB3 0.03 0.04 0.02 -0.04 1.41 1.45 1lywH1 THR 119 H -0.00 0.18 0.19 -0.55 8.28 8.10 1lywH1 THR 119 HA 0.01 0.19 0.73 -0.75 4.39 4.56 1lywH1 THR 119 HB -0.00 -0.00 0.11 -0.04 4.32 4.38 1lywH1 THR 119 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 1lywH1 LYS 120 H -0.00 0.13 -0.06 -0.55 8.42 7.93 1lywH1 LYS 120 HA -0.01 0.12 0.50 -0.75 4.32 4.18 1lywH1 LYS 120 HB2 -0.01 -0.00 -0.15 -0.04 1.87 1.67 1lywH1 LYS 120 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.78 1lywH1 LYS 120 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 1lywH1 LYS 120 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 1lywH1 LYS 120 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1lywH1 LYS 120 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1lywH1 LYS 120 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1lywH1 LYS 120 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.79 1lywH1 GLN 121 H -0.01 0.23 0.02 -0.55 8.47 8.17 1lywH1 GLN 121 HE21 0.04 0.05 -0.15 -0.04 6.97 6.88 1lywH1 GLN 121 HE22 0.02 -0.15 -0.60 -0.04 7.69 6.92 1lywH1 GLN 121 HA -0.03 0.19 0.78 -0.75 4.36 4.54 1lywH1 GLN 121 HB2 0.01 0.11 0.00 -0.04 2.15 2.23 1lywH1 GLN 121 HB3 0.01 -0.04 -0.13 -0.04 2.02 1.82 1lywH1 GLN 121 HG2 0.02 0.03 -0.14 -0.04 2.40 2.26 1lywH1 GLN 121 HG3 0.01 -0.10 -0.03 -0.04 2.39 2.23 1lywH1 PRO 122 HA -0.07 -0.08 0.44 -0.51 4.44 4.23 1lywH1 PRO 122 HB2 -0.14 0.07 0.09 -0.04 2.28 2.26 1lywH1 PRO 122 HB3 -0.39 -0.01 0.07 -0.04 2.02 1.65 1lywH1 PRO 122 HG2 -0.51 0.05 0.06 -0.04 2.03 1.60 1lywH1 PRO 122 HG3 -0.30 0.03 0.07 -0.04 2.03 1.78 1lywH1 PRO 122 HD2 -0.09 0.13 0.19 -0.04 3.68 3.87 1lywH1 PRO 122 HD3 -0.11 0.15 0.14 -0.04 3.65 3.79 1lywH1 GLY 123 H 0.02 0.04 0.22 -0.55 8.43 8.16 1lywH1 GLY 123 HA2 0.03 0.22 0.34 -0.51 4.01 4.09 1lywH1 GLY 123 HA3 0.04 -0.06 0.48 -0.51 4.01 3.95 1lywH1 ILE 124 H 0.03 0.13 0.18 -0.55 8.25 8.04 1lywH1 ILE 124 HA 0.02 0.63 0.55 -0.75 4.18 4.63 1lywH1 ILE 124 HB 0.01 -0.04 0.08 -0.04 1.89 1.89 1lywH1 ILE 124 HG12 0.01 -0.07 0.10 -0.04 1.49 1.50 1lywH1 ILE 124 HG13 -0.00 0.00 0.06 -0.04 1.21 1.23 1lywH1 ILE 124 HG23 -0.02 -0.01 0.09 -0.04 0.93 0.95 1lywH1 ILE 124 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 1lywH1 THR 125 H 0.06 -0.09 -0.47 -0.55 8.28 7.23 1lywH1 THR 125 HA 0.03 0.15 0.49 -0.75 4.39 4.30 1lywH1 THR 125 HB 0.10 -0.03 -0.04 -0.04 4.32 4.31 1lywH1 THR 125 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 1lywH1 PHE 126 H 0.19 0.01 -0.28 -0.55 8.34 7.70 1lywH1 PHE 126 HA 0.02 0.13 0.63 -0.75 4.62 4.65 1lywH1 PHE 126 HB2 0.02 -0.11 -0.02 -0.04 3.15 3.00 1lywH1 PHE 126 HB3 0.02 0.09 -0.07 -0.04 3.06 3.07 1lywH1 PHE 126 HD2 0.03 0.03 -0.17 -0.04 7.28 7.13 1lywH1 PHE 126 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.33 1lywH1 PHE 126 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 1lywH1 ILE 127 H 0.18 0.67 0.05 -0.55 8.25 8.60 1lywH1 ILE 127 HA 0.15 0.10 0.91 -0.75 4.18 4.58 1lywH1 ILE 127 HB 0.13 0.12 0.00 -0.04 1.89 2.10 1lywH1 ILE 127 HG12 0.34 -0.02 -0.14 -0.04 1.49 1.63 1lywH1 ILE 127 HG13 0.45 -0.16 -0.32 -0.04 1.21 1.15 1lywH1 ILE 127 HG23 0.21 0.02 -0.04 -0.04 0.93 1.08 1lywH1 ILE 127 HD13 0.14 0.02 -0.07 -0.04 0.88 0.93 1lywH1 ALA 128 H 0.02 0.10 0.12 -0.55 8.40 8.09 1lywH1 ALA 128 HA -0.12 0.14 0.48 -0.75 4.34 4.08 1lywH1 ALA 128 HB3 -0.62 0.00 0.12 -0.04 1.41 0.88 1lywH1 ALA 129 H -0.13 0.16 0.19 -0.55 8.40 8.08 1lywH1 ALA 129 HA -0.05 0.16 0.30 -0.75 4.34 4.00 1lywH1 ALA 129 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1lywH1 LYS 130 H -0.36 -0.09 -0.66 -0.55 8.42 6.75 1lywH1 LYS 130 HA -0.08 0.14 0.52 -0.75 4.32 4.14 1lywH1 LYS 130 HB2 -0.22 -0.01 0.03 -0.04 1.87 1.63 1lywH1 LYS 130 HB3 -0.84 -0.05 0.06 -0.04 1.79 0.92 1lywH1 LYS 130 HG2 0.03 0.02 -0.00 -0.04 1.46 1.46 1lywH1 LYS 130 HG3 0.21 0.00 -0.18 -0.04 1.46 1.46 1lywH1 LYS 130 HD2 0.03 0.03 0.14 -0.04 1.69 1.86 1lywH1 LYS 130 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1lywH1 LYS 130 HE2 0.10 0.02 0.01 -0.04 2.99 3.08 1lywH1 LYS 130 HE3 0.15 -0.02 0.00 -0.04 2.99 3.09 1lywH1 PHE 131 H -0.39 0.21 -0.17 -0.55 8.34 7.43 1lywH1 PHE 131 HA 0.02 0.06 0.62 -0.75 4.62 4.56 1lywH1 PHE 131 HB2 0.03 0.04 0.07 -0.04 3.15 3.26 1lywH1 PHE 131 HB3 0.03 0.05 0.02 -0.04 3.06 3.12 1lywH1 PHE 131 HD2 0.02 0.04 -0.13 -0.04 7.28 7.16 1lywH1 PHE 131 HE2 0.00 0.03 -0.00 -0.04 7.38 7.38 1lywH1 PHE 131 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 1lywH1 ASP 132 H 0.15 0.14 0.19 -0.55 8.40 8.34 1lywH1 ASP 132 HA 0.08 0.18 0.51 -0.75 4.63 4.65 1lywH1 ASP 132 HB2 0.06 -0.04 0.07 -0.04 2.71 2.76 1lywH1 ASP 132 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 1lywH1 GLY 133 H 0.10 0.14 0.05 -0.55 8.43 8.17 1lywH1 GLY 133 HA2 0.08 0.15 0.47 -0.51 4.01 4.20 1lywH1 GLY 133 HA3 0.06 0.03 0.29 -0.51 4.01 3.88 1lywH1 ILE 134 H 0.05 0.22 0.15 -0.55 8.25 8.12 1lywH1 ILE 134 HA 0.00 0.22 0.94 -0.75 4.18 4.59 1lywH1 ILE 134 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 1lywH1 ILE 134 HG12 0.07 -0.03 -0.07 -0.04 1.49 1.42 1lywH1 ILE 134 HG13 0.08 0.03 -0.06 -0.04 1.21 1.22 1lywH1 ILE 134 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 1lywH1 ILE 134 HD13 0.08 0.07 -0.46 -0.04 0.88 0.53 1lywH1 LEU 135 H -0.02 0.25 0.02 -0.55 8.37 8.07 1lywH1 LEU 135 HA 0.00 0.18 0.94 -0.75 4.35 4.72 1lywH1 LEU 135 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.57 1lywH1 LEU 135 HB3 -0.03 0.00 0.18 -0.04 1.64 1.74 1lywH1 LEU 135 HG -0.02 0.00 0.05 -0.04 1.64 1.63 1lywH1 LEU 135 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.84 1lywH1 LEU 135 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 1lywH1 GLY 136 H 0.02 0.23 -0.02 -0.55 8.43 8.12 1lywH1 GLY 136 HA2 0.02 0.02 0.46 -0.51 4.01 4.00 1lywH1 GLY 136 HA3 0.04 0.06 0.30 -0.51 4.01 3.89 1lywH1 MET 137 H 0.04 0.10 0.14 -0.55 8.47 8.20 1lywH1 MET 137 HA -0.03 0.16 0.86 -0.75 4.52 4.77 1lywH1 MET 137 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 1lywH1 MET 137 HB3 -0.36 -0.01 0.19 -0.04 2.03 1.80 1lywH1 MET 137 HG2 -0.24 -0.01 -0.11 -0.04 2.63 2.23 1lywH1 MET 137 HG3 -0.10 0.26 -0.31 -0.04 2.56 2.37 1lywH1 MET 137 HE3 -1.11 -0.02 -0.02 -0.04 2.10 0.92 1lywH1 ALA 138 H 0.11 0.08 -0.11 -0.55 8.40 7.93 1lywH1 ALA 138 HA 0.35 0.21 0.89 -0.75 4.34 5.03 1lywH1 ALA 138 HB3 0.15 0.04 0.10 -0.04 1.41 1.66 1lywH1 TYR 139 H 0.10 0.48 0.20 -0.55 8.29 8.51 1lywH1 TYR 139 HA -0.08 0.12 0.33 -0.75 4.56 4.17 1lywH1 TYR 139 HB2 -0.24 0.02 -0.07 -0.04 3.06 2.74 1lywH1 TYR 139 HB3 -0.15 0.05 -0.04 -0.04 2.98 2.79 1lywH1 TYR 139 HD2 -0.46 0.10 -0.03 -0.04 7.15 6.72 1lywH1 TYR 139 HE2 -1.36 0.01 -0.05 -0.04 6.85 5.40 1lywH1 PRO 140 HA 0.01 0.10 0.38 -0.51 4.44 4.43 1lywH1 PRO 140 HB2 0.02 0.08 0.06 -0.04 2.28 2.39 1lywH1 PRO 140 HB3 0.02 0.02 0.16 -0.04 2.02 2.17 1lywH1 PRO 140 HG2 0.05 0.06 -0.00 -0.04 2.03 2.09 1lywH1 PRO 140 HG3 0.04 0.07 0.06 -0.04 2.03 2.15 1lywH1 PRO 140 HD2 0.07 0.07 0.19 -0.04 3.68 3.98 1lywH1 PRO 140 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 1lywH1 ARG 141 H 0.02 0.05 -0.85 -0.55 8.46 7.13 1lywH1 ARG 141 HA -0.02 0.18 0.63 -0.75 4.34 4.37 1lywH1 ARG 141 HB2 -0.04 0.03 0.06 -0.04 1.90 1.91 1lywH1 ARG 141 HB3 -0.09 -0.01 0.09 -0.04 1.80 1.75 1lywH1 ARG 141 HG2 -0.07 -0.02 -0.08 -0.04 1.67 1.46 1lywH1 ARG 141 HG3 -0.04 -0.00 0.06 -0.04 1.67 1.65 1lywH1 ARG 141 HD2 -0.11 -0.04 -0.07 -0.04 3.22 2.97 1lywH1 ARG 141 HD3 -0.06 -0.03 -0.04 -0.04 3.22 3.05 1lywH1 ILE 142 H -0.07 0.36 -0.03 -0.55 8.25 7.95 1lywH1 ILE 142 HA -0.09 0.23 0.81 -0.75 4.18 4.37 1lywH1 ILE 142 HB -0.17 -0.03 0.11 -0.04 1.89 1.76 1lywH1 ILE 142 HG12 -0.23 -0.03 -0.05 -0.04 1.49 1.13 1lywH1 ILE 142 HG13 -0.10 0.10 -0.17 -0.04 1.21 0.99 1lywH1 ILE 142 HG23 -0.49 -0.01 -0.07 -0.04 0.93 0.32 1lywH1 ILE 142 HD13 -0.47 -0.03 -0.17 -0.04 0.88 0.16 1lywH1 SER 143 H -0.02 0.16 -0.62 -0.55 8.46 7.44 1lywH1 SER 143 HA 0.01 -0.00 0.54 -0.75 4.49 4.28 1lywH1 SER 143 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 1lywH1 SER 143 HB3 0.00 0.15 0.01 -0.04 3.93 4.05 1lywH1 VAL 144 H 0.01 0.11 0.13 -0.55 8.24 7.94 1lywH1 VAL 144 HA 0.00 0.07 0.41 -0.75 4.13 3.86 1lywH1 VAL 144 HB 0.01 -0.00 0.04 -0.04 2.12 2.12 1lywH1 VAL 144 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1lywH1 VAL 144 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 1lywH1 ASN 145 H -0.00 0.16 0.16 -0.55 8.53 8.29 1lywH1 ASN 145 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 1lywH1 ASN 145 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1lywH1 ASN 145 HA -0.00 0.03 0.31 -0.75 4.76 4.34 1lywH1 ASN 145 HB2 -0.00 0.10 -0.33 -0.04 2.88 2.61 1lywH1 ASN 145 HB3 -0.01 0.03 0.19 -0.04 2.79 2.96 1lywH1 ASN 146 H -0.00 0.13 -0.32 -0.55 8.53 7.79 1lywH1 ASN 146 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 1lywH1 ASN 146 HD22 -0.01 0.10 0.07 -0.04 7.74 7.87 1lywH1 ASN 146 HA -0.00 0.18 0.17 -0.75 4.76 4.35 1lywH1 ASN 146 HB2 -0.00 -0.01 -0.20 -0.04 2.88 2.63 1lywH1 ASN 146 HB3 -0.00 0.00 0.14 -0.04 2.79 2.89 1lywH1 VAL 147 H 0.01 0.18 -0.58 -0.55 8.24 7.29 1lywH1 VAL 147 HA 0.01 0.09 0.61 -0.75 4.13 4.09 1lywH1 VAL 147 HB 0.02 -0.11 -0.07 -0.04 2.12 1.92 1lywH1 VAL 147 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 1lywH1 VAL 147 HG23 0.00 0.07 -0.08 -0.04 0.95 0.91 1lywH1 LEU 148 H 0.02 0.13 0.14 -0.55 8.37 8.12 1lywH1 LEU 148 HA 0.02 0.09 0.44 -0.75 4.35 4.14 1lywH1 LEU 148 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 1lywH1 LEU 148 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 1lywH1 LEU 148 HG 0.02 0.05 -0.27 -0.04 1.64 1.39 1lywH1 LEU 148 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1lywH1 LEU 148 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 1lywH1 PRO 149 HA 0.04 0.07 0.38 -0.51 4.44 4.42 1lywH1 PRO 149 HB2 0.06 -0.19 -0.04 -0.04 2.28 2.08 1lywH1 PRO 149 HB3 0.04 0.05 0.04 -0.04 2.02 2.11 1lywH1 PRO 149 HG2 0.03 0.06 -0.06 -0.04 2.03 2.02 1lywH1 PRO 149 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 1lywH1 PRO 149 HD2 0.03 -0.00 0.18 -0.04 3.68 3.85 1lywH1 PRO 149 HD3 0.02 0.30 0.35 -0.04 3.65 4.28 1lywH1 VAL 150 H 0.04 0.20 0.17 -0.55 8.24 8.10 1lywH1 VAL 150 HA 0.02 0.14 0.32 -0.75 4.13 3.86 1lywH1 VAL 150 HB 0.02 0.00 0.14 -0.04 2.12 2.24 1lywH1 VAL 150 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 1lywH1 VAL 150 HG23 0.00 0.02 0.09 -0.04 0.95 1.02 1lywH1 PHE 151 H 0.14 0.18 -0.09 -0.55 8.34 8.01 1lywH1 PHE 151 HA -0.05 0.06 0.41 -0.75 4.62 4.29 1lywH1 PHE 151 HB2 -0.17 0.03 0.06 -0.04 3.15 3.03 1lywH1 PHE 151 HB3 0.00 0.05 -0.08 -0.04 3.06 3.00 1lywH1 PHE 151 HD2 -0.01 0.02 -0.13 -0.04 7.28 7.12 1lywH1 PHE 151 HE2 0.14 0.01 -0.13 -0.04 7.38 7.35 1lywH1 PHE 151 HZ 0.23 0.01 -0.18 -0.04 7.32 7.34 1lywH1 ASP 152 H 0.11 0.12 -0.40 -0.55 8.40 7.68 1lywH1 ASP 152 HA 0.03 0.04 0.37 -0.75 4.63 4.31 1lywH1 ASP 152 HB2 0.04 0.21 0.01 -0.04 2.71 2.93 1lywH1 ASP 152 HB3 0.02 0.01 -0.03 -0.04 2.70 2.67 1lywH1 ASN 153 H -0.01 0.41 -0.38 -0.55 8.53 8.01 1lywH1 ASN 153 HD21 0.02 0.13 -0.07 -0.04 7.03 7.06 1lywH1 ASN 153 HD22 0.02 -0.06 -0.07 -0.04 7.74 7.59 1lywH1 ASN 153 HA -0.02 0.08 0.52 -0.75 4.76 4.58 1lywH1 ASN 153 HB2 -0.00 0.10 0.03 -0.04 2.88 2.97 1lywH1 ASN 153 HB3 -0.02 -0.03 -0.00 -0.04 2.79 2.69 1lywH1 LEU 154 H -0.10 0.61 0.05 -0.55 8.37 8.39 1lywH1 LEU 154 HA -0.10 0.03 0.35 -0.75 4.35 3.87 1lywH1 LEU 154 HB2 -0.12 -0.00 0.08 -0.04 1.64 1.55 1lywH1 LEU 154 HB3 -0.33 0.07 0.18 -0.04 1.64 1.51 1lywH1 LEU 154 HG -0.14 -0.03 -0.07 -0.04 1.64 1.37 1lywH1 LEU 154 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1lywH1 LEU 154 HD23 -0.55 0.01 -0.28 -0.04 0.89 0.03 1lywH1 MET 155 H -0.28 0.57 -0.34 -0.55 8.47 7.87 1lywH1 MET 155 HA -0.20 -0.01 0.30 -0.75 4.52 3.84 1lywH1 MET 155 HB2 -0.11 0.12 0.04 -0.04 2.15 2.16 1lywH1 MET 155 HB3 -0.07 -0.02 -0.07 -0.04 2.03 1.84 1lywH1 MET 155 HG2 -0.44 -0.11 -0.04 -0.04 2.63 2.00 1lywH1 MET 155 HG3 -0.67 0.28 -0.04 -0.04 2.56 2.08 1lywH1 MET 155 HE3 0.07 0.01 -0.06 -0.04 2.10 2.07 1lywH1 GLN 156 H -0.07 0.33 -0.35 -0.55 8.47 7.83 1lywH1 GLN 156 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 1lywH1 GLN 156 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1lywH1 GLN 156 HA -0.03 0.06 0.62 -0.75 4.36 4.26 1lywH1 GLN 156 HB2 -0.03 0.12 0.21 -0.04 2.15 2.41 1lywH1 GLN 156 HB3 -0.02 -0.06 0.04 -0.04 2.02 1.94 1lywH1 GLN 156 HG2 -0.01 -0.07 0.07 -0.04 2.40 2.35 1lywH1 GLN 156 HG3 -0.02 0.41 0.18 -0.04 2.39 2.93 1lywH1 GLN 157 H -0.05 0.48 -0.16 -0.55 8.47 8.19 1lywH1 GLN 157 HE21 -0.01 0.20 -0.06 -0.04 6.97 7.06 1lywH1 GLN 157 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1lywH1 GLN 157 HA -0.02 0.10 0.51 -0.75 4.36 4.19 1lywH1 GLN 157 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.19 1lywH1 GLN 157 HB3 -0.03 -0.03 0.17 -0.04 2.02 2.09 1lywH1 GLN 157 HG2 -0.02 -0.03 -0.03 -0.04 2.40 2.28 1lywH1 GLN 157 HG3 -0.03 0.23 0.08 -0.04 2.39 2.63 1lywH1 LYS 158 H -0.04 0.32 -1.12 -0.55 8.42 7.03 1lywH1 LYS 158 HA -0.04 0.06 0.21 -0.75 4.32 3.79 1lywH1 LYS 158 HB2 -0.02 0.00 -0.10 -0.04 1.87 1.71 1lywH1 LYS 158 HB3 -0.02 -0.00 0.12 -0.04 1.79 1.85 1lywH1 LYS 158 HG2 -0.02 0.09 -0.01 -0.04 1.46 1.47 1lywH1 LYS 158 HG3 -0.01 -0.08 0.00 -0.04 1.46 1.33 1lywH1 LYS 158 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.63 1lywH1 LYS 158 HD3 -0.02 0.15 0.08 -0.04 1.68 1.84 1lywH1 LYS 158 HE2 -0.01 0.17 0.14 -0.04 2.99 3.24 1lywH1 LYS 158 HE3 -0.01 -0.10 0.06 -0.04 2.99 2.90 1lywH1 LEU 159 H -0.07 0.25 -0.54 -0.55 8.37 7.47 1lywH1 LEU 159 HA -0.03 0.09 0.53 -0.75 4.35 4.18 1lywH1 LEU 159 HB2 -0.08 -0.10 0.06 -0.04 1.64 1.48 1lywH1 LEU 159 HB3 -0.04 -0.09 -0.06 -0.04 1.64 1.41 1lywH1 LEU 159 HG -0.05 0.15 0.07 -0.04 1.64 1.77 1lywH1 LEU 159 HD13 -0.05 -0.05 -0.10 -0.04 0.93 0.69 1lywH1 LEU 159 HD23 -0.02 0.00 0.07 -0.04 0.89 0.89 1lywH1 VAL 160 H -0.08 0.04 -0.16 -0.55 8.24 7.49 1lywH1 VAL 160 HA -0.00 0.15 0.58 -0.75 4.13 4.11 1lywH1 VAL 160 HB 0.05 0.00 -0.00 -0.04 2.12 2.12 1lywH1 VAL 160 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1lywH1 VAL 160 HG23 -0.09 -0.03 -0.33 -0.04 0.95 0.46 1lywH1 ASP 161 H 0.03 0.14 0.16 -0.55 8.40 8.18 1lywH1 ASP 161 HA 0.01 0.12 0.39 -0.75 4.63 4.39 1lywH1 ASP 161 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 1lywH1 ASP 161 HB3 0.04 0.04 0.22 -0.04 2.70 2.96 1lywH1 GLN 162 H 0.06 0.27 0.09 -0.55 8.47 8.34 1lywH1 GLN 162 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.79 1lywH1 GLN 162 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.58 1lywH1 GLN 162 HA 0.04 0.22 0.85 -0.75 4.36 4.72 1lywH1 GLN 162 HB2 0.05 0.04 -0.04 -0.04 2.15 2.16 1lywH1 GLN 162 HB3 0.07 -0.08 -0.18 -0.04 2.02 1.79 1lywH1 GLN 162 HG2 0.04 -0.01 0.06 -0.04 2.40 2.44 1lywH1 GLN 162 HG3 0.03 0.06 -0.06 -0.04 2.39 2.38 1lywH1 ASN 163 H 0.07 0.23 -0.01 -0.55 8.53 8.28 1lywH1 ASN 163 HD21 0.00 0.15 0.02 -0.04 7.03 7.16 1lywH1 ASN 163 HD22 0.05 -0.06 0.04 -0.04 7.74 7.72 1lywH1 ASN 163 HA 0.18 0.11 0.44 -0.75 4.76 4.73 1lywH1 ASN 163 HB2 0.13 -0.06 0.12 -0.04 2.88 3.03 1lywH1 ASN 163 HB3 0.22 -0.02 0.08 -0.04 2.79 3.03 1lywH1 ILE 164 H 0.33 0.72 0.30 -0.55 8.25 9.04 1lywH1 ILE 164 HA 0.03 0.10 0.93 -0.75 4.18 4.49 1lywH1 ILE 164 HB -0.09 0.16 0.14 -0.04 1.89 2.07 1lywH1 ILE 164 HG12 0.09 -0.02 -0.34 -0.04 1.49 1.18 1lywH1 ILE 164 HG13 0.06 0.03 -0.31 -0.04 1.21 0.95 1lywH1 ILE 164 HG23 0.06 -0.07 -0.38 -0.04 0.93 0.49 1lywH1 ILE 164 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.63 1lywH1 PHE 165 H -0.53 0.69 0.49 -0.55 8.34 8.44 1lywH1 PHE 165 HA -0.09 0.28 0.90 -0.75 4.62 4.94 1lywH1 PHE 165 HB2 -0.39 -0.03 0.24 -0.04 3.15 2.93 1lywH1 PHE 165 HB3 -0.23 -0.07 0.20 -0.04 3.06 2.92 1lywH1 PHE 165 HD2 -0.96 -0.02 -0.17 -0.04 7.28 6.09 1lywH1 PHE 165 HE2 -0.77 -0.02 -0.05 -0.04 7.38 6.50 1lywH1 PHE 165 HZ -0.35 0.21 0.05 -0.04 7.32 7.19 1lywH1 SER 166 H -0.14 0.29 0.41 -0.55 8.46 8.48 1lywH1 SER 166 HA -0.11 0.11 0.72 -0.75 4.49 4.45 1lywH1 SER 166 HB2 -0.66 0.10 0.05 -0.04 3.95 3.39 1lywH1 SER 166 HB3 -0.29 0.05 0.02 -0.04 3.93 3.67 1lywH1 PHE 167 H 0.09 0.73 0.41 -0.55 8.34 9.02 1lywH1 PHE 167 HA -0.01 0.26 1.10 -0.75 4.62 5.22 1lywH1 PHE 167 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 1lywH1 PHE 167 HB3 -0.00 0.02 0.02 -0.04 3.06 3.06 1lywH1 PHE 167 HD2 0.10 0.06 -0.03 -0.04 7.28 7.36 1lywH1 PHE 167 HE2 -0.16 0.01 -0.05 -0.04 7.38 7.13 1lywH1 PHE 167 HZ -0.24 -0.01 -0.03 -0.04 7.32 7.01 1lywH1 TYR 168 H 0.14 0.37 0.27 -0.55 8.29 8.51 1lywH1 TYR 168 HA 0.09 0.14 0.71 -0.75 4.56 4.74 1lywH1 TYR 168 HB2 -0.44 -0.02 -0.08 -0.04 3.06 2.48 1lywH1 TYR 168 HB3 -0.41 0.05 0.04 -0.04 2.98 2.62 1lywH1 TYR 168 HD2 0.10 -0.04 -0.10 -0.04 7.15 7.07 1lywH1 TYR 168 HE2 0.10 0.02 -0.00 -0.04 6.85 6.93 1lywH1 LEU 169 H -0.51 0.29 -0.00 -0.55 8.37 7.60 1lywH1 LEU 169 HA -0.19 0.06 0.87 -0.75 4.35 4.33 1lywH1 LEU 169 HB2 -0.10 -0.11 -0.08 -0.04 1.64 1.31 1lywH1 LEU 169 HB3 -0.18 0.18 0.14 -0.04 1.64 1.74 1lywH1 LEU 169 HG -0.12 0.24 -0.08 -0.04 1.64 1.64 1lywH1 LEU 169 HD13 -0.05 -0.03 0.17 -0.04 0.93 0.98 1lywH1 LEU 169 HD23 -0.07 0.00 0.04 -0.04 0.89 0.83 1lywH1 SER 170 H -0.19 0.13 0.06 -0.55 8.46 7.92 1lywH1 SER 170 HA -0.24 0.16 0.64 -0.75 4.49 4.28 1lywH1 SER 170 HB2 0.18 0.01 0.07 -0.04 3.95 4.17 1lywH1 SER 170 HB3 0.03 0.15 0.09 -0.04 3.93 4.15 1lywH1 ARG 171 H -0.02 0.10 0.19 -0.55 8.46 8.17 1lywH1 ARG 171 HA -0.04 0.25 0.80 -0.75 4.34 4.60 1lywH1 ARG 171 HB2 -0.02 -0.06 0.02 -0.04 1.90 1.80 1lywH1 ARG 171 HB3 -0.03 0.00 0.13 -0.04 1.80 1.85 1lywH1 ARG 171 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.58 1lywH1 ARG 171 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.59 1lywH1 ARG 171 HD2 -0.09 0.07 -0.23 -0.04 3.22 2.92 1lywH1 ARG 171 HD3 -0.12 0.17 0.00 -0.04 3.22 3.23 1lywH1 ASP 172 H 0.01 -0.04 -0.02 -0.55 8.40 7.80 1lywH1 ASP 172 HA 0.01 0.12 0.53 -0.75 4.63 4.54 1lywH1 ASP 172 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 1lywH1 ASP 172 HB3 0.04 -0.00 0.06 -0.04 2.70 2.76 1lywH1 PRO 173 HA 0.01 0.18 0.37 -0.51 4.44 4.49 1lywH1 PRO 173 HB2 0.01 -0.11 0.13 -0.04 2.28 2.27 1lywH1 PRO 173 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1lywH1 PRO 173 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1lywH1 PRO 173 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 1lywH1 PRO 173 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 1lywH1 PRO 173 HD3 0.01 0.22 0.27 -0.04 3.65 4.10 1lywH1 ASP 174 H 0.01 0.09 -0.03 -0.55 8.40 7.93 1lywH1 ASP 174 HA 0.02 0.03 0.28 -0.75 4.63 4.20 1lywH1 ASP 174 HB2 0.02 -0.05 0.00 -0.04 2.71 2.65 1lywH1 ASP 174 HB3 0.02 0.02 -0.08 -0.04 2.70 2.62 1lywH1 ALA 175 H 0.03 0.03 -0.66 -0.55 8.40 7.25 1lywH1 ALA 175 HA 0.04 -0.02 0.53 -0.75 4.34 4.14 1lywH1 ALA 175 HB3 0.06 0.02 0.07 -0.04 1.41 1.51 1lywH1 GLN 176 H 0.03 0.28 0.31 -0.55 8.47 8.54 1lywH1 GLN 176 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 1lywH1 GLN 176 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 1lywH1 GLN 176 HA 0.03 0.16 0.56 -0.75 4.36 4.35 1lywH1 GLN 176 HB2 0.03 -0.05 0.12 -0.04 2.15 2.20 1lywH1 GLN 176 HB3 0.03 -0.09 0.06 -0.04 2.02 1.97 1lywH1 GLN 176 HG2 0.02 0.24 0.04 -0.04 2.40 2.65 1lywH1 GLN 176 HG3 0.02 -0.10 0.04 -0.04 2.39 2.30 1lywH1 PRO 177 HA 0.05 -0.01 0.48 -0.51 4.44 4.45 1lywH1 PRO 177 HB2 0.05 0.12 -0.07 -0.04 2.28 2.34 1lywH1 PRO 177 HB3 0.05 -0.04 0.08 -0.04 2.02 2.07 1lywH1 PRO 177 HG2 0.06 0.09 -0.07 -0.04 2.03 2.08 1lywH1 PRO 177 HG3 0.06 -0.00 0.02 -0.04 2.03 2.06 1lywH1 PRO 177 HD2 0.04 -0.09 -0.02 -0.04 3.68 3.57 1lywH1 PRO 177 HD3 0.04 0.07 0.13 -0.04 3.65 3.84 1lywH1 GLY 178 H 0.06 0.04 0.15 -0.55 8.43 8.13 1lywH1 GLY 178 HA2 0.03 0.14 0.65 -0.51 4.01 4.32 1lywH1 GLY 178 HA3 0.04 -0.05 0.38 -0.51 4.01 3.86 1lywH1 GLY 179 H 0.02 0.23 0.23 -0.55 8.43 8.37 1lywH1 GLY 179 HA2 0.02 0.10 0.50 -0.51 4.01 4.12 1lywH1 GLY 179 HA3 0.06 -0.04 0.50 -0.51 4.01 4.02 1lywH1 GLU 180 H 0.12 0.08 0.14 -0.55 8.60 8.39 1lywH1 GLU 180 HA 0.08 0.05 0.48 -0.75 4.29 4.15 1lywH1 GLU 180 HB2 0.20 0.18 -0.13 -0.04 2.09 2.29 1lywH1 GLU 180 HB3 0.24 -0.07 0.05 -0.04 1.99 2.17 1lywH1 GLU 180 HG2 0.25 -0.05 -0.16 -0.04 2.34 2.34 1lywH1 GLU 180 HG3 0.15 0.04 0.00 -0.04 2.34 2.49 1lywH1 LEU 181 H 0.00 0.15 0.15 -0.55 8.37 8.12 1lywH1 LEU 181 HA -0.35 0.32 0.92 -0.75 4.35 4.48 1lywH1 LEU 181 HB2 -0.27 -0.01 0.10 -0.04 1.64 1.42 1lywH1 LEU 181 HB3 -0.11 0.00 0.14 -0.04 1.64 1.63 1lywH1 LEU 181 HG -0.19 -0.04 -0.31 -0.04 1.64 1.07 1lywH1 LEU 181 HD13 -0.74 -0.04 0.01 -0.04 0.93 0.12 1lywH1 LEU 181 HD23 -0.19 -0.00 -0.03 -0.04 0.89 0.63 1lywH1 MET 182 H -0.23 0.46 0.34 -0.55 8.47 8.50 1lywH1 MET 182 HA 0.03 0.16 0.82 -0.75 4.52 4.78 1lywH1 MET 182 HB2 0.16 0.05 -0.18 -0.04 2.15 2.15 1lywH1 MET 182 HB3 0.05 0.00 0.06 -0.04 2.03 2.10 1lywH1 MET 182 HG2 0.11 0.00 -0.56 -0.04 2.63 2.14 1lywH1 MET 182 HG3 0.10 0.08 -0.27 -0.04 2.56 2.42 1lywH1 MET 182 HE3 0.24 0.02 -0.15 -0.04 2.10 2.17 1lywH1 LEU 183 H 0.03 0.24 0.08 -0.55 8.37 8.17 1lywH1 LEU 183 HA 0.16 0.09 1.00 -0.75 4.35 4.85 1lywH1 LEU 183 HB2 0.05 0.03 0.16 -0.04 1.64 1.84 1lywH1 LEU 183 HB3 0.15 0.03 0.03 -0.04 1.64 1.80 1lywH1 LEU 183 HG -0.06 -0.04 -0.11 -0.04 1.64 1.38 1lywH1 LEU 183 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1lywH1 LEU 183 HD23 0.05 0.00 -0.00 -0.04 0.89 0.89 1lywH1 GLY 184 H 0.27 0.62 0.54 -0.55 8.43 9.31 1lywH1 GLY 184 HA2 0.16 0.34 0.56 -0.51 4.01 4.57 1lywH1 GLY 184 HA3 0.10 -0.01 0.66 -0.51 4.01 4.25 1lywH1 GLY 185 H 0.11 0.25 -0.14 -0.55 8.43 8.10 1lywH1 GLY 185 HA2 0.08 -0.00 0.22 -0.51 4.01 3.80 1lywH1 GLY 185 HA3 0.09 0.12 0.40 -0.51 4.01 4.12 1lywH1 THR 186 H 0.12 0.31 0.13 -0.55 8.28 8.30 1lywH1 THR 186 HA 0.29 0.18 0.51 -0.75 4.39 4.61 1lywH1 THR 186 HB 0.38 -0.02 -0.08 -0.04 4.32 4.56 1lywH1 THR 186 HG23 0.02 0.01 -0.34 -0.04 1.22 0.86 1lywH1 ASP 187 H 0.49 0.24 -0.04 -0.55 8.40 8.53 1lywH1 ASP 187 HA 0.10 0.16 0.82 -0.75 4.63 4.96 1lywH1 ASP 187 HB2 0.09 0.05 -0.33 -0.04 2.71 2.48 1lywH1 ASP 187 HB3 -0.42 -0.05 -0.01 -0.04 2.70 2.17 1lywH1 SER 188 H 0.05 0.22 0.05 -0.55 8.46 8.24 1lywH1 SER 188 HA -0.34 0.08 0.27 -0.75 4.49 3.73 1lywH1 SER 188 HB2 -0.24 0.10 0.02 -0.04 3.95 3.79 1lywH1 SER 188 HB3 -0.11 0.03 0.08 -0.04 3.93 3.90 1lywH1 LYS 189 H -0.20 0.00 -0.41 -0.55 8.42 7.26 1lywH1 LYS 189 HA -0.21 0.07 0.25 -0.75 4.32 3.68 1lywH1 LYS 189 HB2 -0.27 0.03 0.02 -0.04 1.87 1.61 1lywH1 LYS 189 HB3 -0.23 -0.04 0.04 -0.04 1.79 1.51 1lywH1 LYS 189 HG2 -0.55 -0.12 -0.12 -0.04 1.46 0.63 1lywH1 LYS 189 HG3 -0.93 0.10 -0.35 -0.04 1.46 0.25 1lywH1 LYS 189 HD2 -0.36 0.02 -0.09 -0.04 1.69 1.22 1lywH1 LYS 189 HD3 -0.28 -0.02 -0.06 -0.04 1.68 1.28 1lywH1 LYS 189 HE2 -0.48 -0.03 -0.09 -0.04 2.99 2.35 1lywH1 LYS 189 HE3 -1.05 0.03 -0.12 -0.04 2.99 1.80 1lywH1 TYR 190 H -0.29 0.54 -0.37 -0.55 8.29 7.62 1lywH1 TYR 190 HA -0.75 0.07 0.59 -0.75 4.56 3.71 1lywH1 TYR 190 HB2 -0.95 0.05 0.05 -0.04 3.06 2.17 1lywH1 TYR 190 HB3 -0.83 -0.04 -0.02 -0.04 2.98 2.05 1lywH1 TYR 190 HD2 -0.92 -0.07 -0.02 -0.04 7.15 6.10 1lywH1 TYR 190 HE2 -0.03 -0.01 -0.15 -0.04 6.85 6.62 1lywH1 TYR 191 H -0.02 0.38 -0.06 -0.55 8.29 8.04 1lywH1 TYR 191 HA 0.01 0.10 1.10 -0.75 4.56 5.02 1lywH1 TYR 191 HB2 0.09 0.09 0.01 -0.04 3.06 3.21 1lywH1 TYR 191 HB3 -0.06 -0.09 -0.26 -0.04 2.98 2.53 1lywH1 TYR 191 HD2 -0.13 0.07 -0.28 -0.04 7.15 6.77 1lywH1 TYR 191 HE2 0.07 -0.11 -0.51 -0.04 6.85 6.27 1lywH1 LYS 192 H 0.24 0.57 0.23 -0.55 8.42 8.91 1lywH1 LYS 192 HA -0.20 0.14 0.83 -0.75 4.32 4.33 1lywH1 LYS 192 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.79 1lywH1 LYS 192 HB3 -0.04 0.03 0.03 -0.04 1.79 1.77 1lywH1 LYS 192 HG2 0.05 0.00 -0.35 -0.04 1.46 1.12 1lywH1 LYS 192 HG3 0.09 0.01 -0.05 -0.04 1.46 1.47 1lywH1 LYS 192 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.59 1lywH1 LYS 192 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1lywH1 LYS 192 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1lywH1 LYS 192 HE3 0.03 -0.07 -0.10 -0.04 2.99 2.81 1lywH1 GLY 193 H -0.08 0.15 0.14 -0.55 8.43 8.10 1lywH1 GLY 193 HA2 0.04 0.00 0.35 -0.51 4.01 3.89 1lywH1 GLY 193 HA3 0.10 0.10 0.69 -0.51 4.01 4.38 1lywH1 SER 194 H 0.16 0.22 0.28 -0.55 8.46 8.56 1lywH1 SER 194 HA 0.30 0.16 0.78 -0.75 4.49 4.97 1lywH1 SER 194 HB2 0.09 0.01 -0.04 -0.04 3.95 3.97 1lywH1 SER 194 HB3 0.12 0.01 0.10 -0.04 3.93 4.12 1lywH1 LEU 195 H 0.10 0.17 0.13 -0.55 8.37 8.22 1lywH1 LEU 195 HA -0.10 0.47 0.88 -0.75 4.35 4.84 1lywH1 LEU 195 HB2 -0.12 -0.06 0.03 -0.04 1.64 1.45 1lywH1 LEU 195 HB3 -0.62 0.02 -0.14 -0.04 1.64 0.86 1lywH1 LEU 195 HG -0.44 -0.02 -0.29 -0.04 1.64 0.84 1lywH1 LEU 195 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1lywH1 LEU 195 HD23 -0.39 0.00 -0.34 -0.04 0.89 0.13 1lywH1 SER 196 H -0.09 0.42 0.33 -0.55 8.46 8.57 1lywH1 SER 196 HA 0.02 0.11 0.77 -0.75 4.49 4.63 1lywH1 SER 196 HB2 0.07 0.07 0.11 -0.04 3.95 4.17 1lywH1 SER 196 HB3 0.06 0.00 0.06 -0.04 3.93 4.01 1lywH1 TYR 197 H 0.13 0.15 0.19 -0.55 8.29 8.21 1lywH1 TYR 197 HA -0.08 0.36 1.12 -0.75 4.56 5.20 1lywH1 TYR 197 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.01 1lywH1 TYR 197 HB3 -0.03 -0.01 -0.04 -0.04 2.98 2.86 1lywH1 TYR 197 HD2 -0.07 0.01 -0.30 -0.04 7.15 6.74 1lywH1 TYR 197 HE2 -0.10 -0.01 -0.20 -0.04 6.85 6.50 1lywH1 LEU 198 H 0.10 0.55 0.31 -0.55 8.37 8.79 1lywH1 LEU 198 HA 0.10 0.09 0.77 -0.75 4.35 4.55 1lywH1 LEU 198 HB2 0.08 -0.00 0.09 -0.04 1.64 1.77 1lywH1 LEU 198 HB3 0.11 0.00 0.06 -0.04 1.64 1.76 1lywH1 LEU 198 HG 0.12 0.09 0.00 -0.04 1.64 1.80 1lywH1 LEU 198 HD13 0.25 -0.01 -0.43 -0.04 0.93 0.70 1lywH1 LEU 198 HD23 0.12 -0.05 -0.01 -0.04 0.89 0.91 1lywH1 ASN 199 H 0.08 0.11 0.17 -0.55 8.53 8.34 1lywH1 ASN 199 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1lywH1 ASN 199 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1lywH1 ASN 199 HA 0.10 0.24 0.76 -0.75 4.76 5.09 1lywH1 ASN 199 HB2 0.05 -0.07 0.15 -0.04 2.88 2.96 1lywH1 ASN 199 HB3 0.05 0.14 0.07 -0.04 2.79 3.01 1lywH1 VAL 200 H 0.11 0.56 0.28 -0.55 8.24 8.64 1lywH1 VAL 200 HA 0.12 0.17 0.58 -0.75 4.13 4.25 1lywH1 VAL 200 HB 0.05 0.07 0.07 -0.04 2.12 2.27 1lywH1 VAL 200 HG13 -0.20 -0.05 -0.21 -0.04 0.97 0.46 1lywH1 VAL 200 HG23 0.36 -0.03 -0.17 -0.04 0.95 1.08 1lywH1 THR 201 H 0.05 0.71 0.35 -0.55 8.28 8.84 1lywH1 THR 201 HA 0.01 0.14 0.62 -0.75 4.39 4.40 1lywH1 THR 201 HB 0.05 -0.01 0.08 -0.04 4.32 4.40 1lywH1 THR 201 HG23 0.10 0.02 -0.01 -0.04 1.22 1.28 1lywH1 ARG 202 H -0.06 0.12 -0.09 -0.55 8.46 7.87 1lywH1 ARG 202 HA -0.10 0.14 0.63 -0.75 4.34 4.26 1lywH1 ARG 202 HB2 -0.02 0.12 -0.19 -0.04 1.90 1.77 1lywH1 ARG 202 HB3 -0.02 -0.07 0.10 -0.04 1.80 1.77 1lywH1 ARG 202 HG2 -0.09 -0.09 -0.28 -0.04 1.67 1.17 1lywH1 ARG 202 HG3 -0.06 0.05 -0.02 -0.04 1.67 1.60 1lywH1 ARG 202 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 1lywH1 ARG 202 HD3 0.01 0.08 -0.04 -0.04 3.22 3.22 1lywH1 LYS 203 H -0.25 0.23 -0.02 -0.55 8.42 7.83 1lywH1 LYS 203 HA -1.33 0.05 0.40 -0.75 4.32 2.69 1lywH1 LYS 203 HB2 -0.27 0.03 0.19 -0.04 1.87 1.78 1lywH1 LYS 203 HB3 -0.57 -0.01 0.11 -0.04 1.79 1.28 1lywH1 LYS 203 HG2 -0.40 -0.00 0.01 -0.04 1.46 1.03 1lywH1 LYS 203 HG3 -0.27 0.01 -0.01 -0.04 1.46 1.14 1lywH1 LYS 203 HD2 -0.05 0.05 0.00 -0.04 1.69 1.66 1lywH1 LYS 203 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.59 1lywH1 LYS 203 HE2 0.13 -0.00 0.02 -0.04 2.99 3.09 1lywH1 LYS 203 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 1lywH1 ALA 204 H -0.51 0.65 0.30 -0.55 8.40 8.29 1lywH1 ALA 204 HA -0.20 -0.01 0.56 -0.75 4.34 3.93 1lywH1 ALA 204 HB3 -0.26 -0.00 -0.00 -0.04 1.41 1.11 1lywH1 TYR 205 H -0.08 0.20 0.19 -0.55 8.29 8.04 1lywH1 TYR 205 HA 0.08 0.07 0.60 -0.75 4.56 4.55 1lywH1 TYR 205 HB2 0.06 0.04 -0.07 -0.04 3.06 3.06 1lywH1 TYR 205 HB3 0.13 0.00 0.06 -0.04 2.98 3.13 1lywH1 TYR 205 HD2 0.04 0.01 -0.00 -0.04 7.15 7.16 1lywH1 TYR 205 HE2 0.03 0.03 -0.05 -0.04 6.85 6.82 1lywH1 TRP 206 H 0.54 0.18 0.16 -0.55 7.97 8.31 1lywH1 TRP 206 HE1 0.06 0.57 0.31 -0.04 10.20 11.09 1lywH1 TRP 206 HA 0.29 0.10 0.63 -0.75 4.62 4.88 1lywH1 TRP 206 HB2 0.38 0.09 0.33 -0.04 3.23 3.99 1lywH1 TRP 206 HB3 0.35 0.02 0.12 -0.04 3.23 3.68 1lywH1 TRP 206 HD1 0.13 -0.05 0.08 -0.04 7.22 7.34 1lywH1 TRP 206 HE3 0.26 0.01 -0.10 -0.04 7.59 7.72 1lywH1 TRP 206 HZ2 -0.06 0.04 -0.10 -0.04 7.44 7.27 1lywH1 TRP 206 HZ3 0.16 0.02 -0.15 -0.04 7.13 7.13 1lywH1 TRP 206 HH2 -0.03 -0.05 -0.36 -0.04 7.19 6.71 1lywH1 GLN 207 H 0.12 0.36 0.22 -0.55 8.47 8.62 1lywH1 GLN 207 HE21 0.04 0.09 -0.08 -0.04 6.97 6.98 1lywH1 GLN 207 HE22 0.04 -0.03 -0.10 -0.04 7.69 7.56 1lywH1 GLN 207 HA 0.17 0.23 1.24 -0.75 4.36 5.25 1lywH1 GLN 207 HB2 0.14 -0.07 -0.08 -0.04 2.15 2.10 1lywH1 GLN 207 HB3 0.05 -0.04 0.24 -0.04 2.02 2.23 1lywH1 GLN 207 HG2 0.06 -0.07 -0.20 -0.04 2.40 2.15 1lywH1 GLN 207 HG3 0.07 0.13 -0.13 -0.04 2.39 2.42 1lywH1 VAL 208 H 0.13 0.44 0.36 -0.55 8.24 8.63 1lywH1 VAL 208 HA 0.12 0.28 0.92 -0.75 4.13 4.70 1lywH1 VAL 208 HB 0.11 -0.04 0.08 -0.04 2.12 2.23 1lywH1 VAL 208 HG13 0.14 0.03 -0.21 -0.04 0.97 0.88 1lywH1 VAL 208 HG23 0.11 -0.01 -0.16 -0.04 0.95 0.85 1lywH1 HIS 209 H 0.15 0.17 0.20 -0.55 8.41 8.39 1lywH1 HIS 209 HA 0.00 0.15 1.11 -0.75 4.63 5.14 1lywH1 HIS 209 HB2 0.01 -0.01 0.08 -0.04 3.26 3.31 1lywH1 HIS 209 HB3 0.01 -0.08 0.20 -0.04 3.20 3.28 1lywH1 HIS 209 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.84 1lywH1 HIS 209 HE1 -0.03 -0.06 0.14 -0.04 7.75 7.75 1lywH1 LEU 210 H -0.25 0.41 0.36 -0.55 8.37 8.33 1lywH1 LEU 210 HA -0.11 0.08 0.62 -0.75 4.35 4.18 1lywH1 LEU 210 HB2 -0.26 -0.05 -0.13 -0.04 1.64 1.16 1lywH1 LEU 210 HB3 -0.36 -0.04 -0.14 -0.04 1.64 1.06 1lywH1 LEU 210 HG -0.41 -0.01 -0.16 -0.04 1.64 1.02 1lywH1 LEU 210 HD13 -0.36 0.02 -0.10 -0.04 0.93 0.45 1lywH1 LEU 210 HD23 -0.95 -0.02 -0.21 -0.04 0.89 -0.33 1lywH1 ASP 211 H -0.06 0.68 0.43 -0.55 8.40 8.89 1lywH1 ASP 211 HA 0.10 0.11 0.84 -0.75 4.63 4.93 1lywH1 ASP 211 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.76 1lywH1 ASP 211 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1lywH1 GLN 212 H -0.13 0.17 0.30 -0.55 8.47 8.26 1lywH1 GLN 212 HE21 -0.03 0.02 -0.12 -0.04 6.97 6.79 1lywH1 GLN 212 HE22 -0.04 -0.06 -0.18 -0.04 7.69 7.36 1lywH1 GLN 212 HA -0.18 0.18 0.38 -0.75 4.36 3.99 1lywH1 GLN 212 HB2 -0.08 0.04 0.01 -0.04 2.15 2.08 1lywH1 GLN 212 HB3 -0.06 0.32 0.11 -0.04 2.02 2.35 1lywH1 GLN 212 HG2 -0.05 -0.08 -0.28 -0.04 2.40 1.95 1lywH1 GLN 212 HG3 -0.07 -0.09 -0.24 -0.04 2.39 1.94 1lywH1 VAL 213 H -0.17 0.63 -0.03 -0.55 8.24 8.12 1lywH1 VAL 213 HA -0.17 0.24 0.97 -0.75 4.13 4.41 1lywH1 VAL 213 HB -0.24 -0.15 -0.03 -0.04 2.12 1.66 1lywH1 VAL 213 HG13 -0.10 0.02 -0.27 -0.04 0.97 0.58 1lywH1 VAL 213 HG23 -0.75 -0.01 -0.29 -0.04 0.95 -0.14 1lywH1 GLU 214 H -0.07 0.75 0.21 -0.55 8.60 8.94 1lywH1 GLU 214 HA -0.05 0.26 0.98 -0.75 4.29 4.71 1lywH1 GLU 214 HB2 -0.04 0.00 0.06 -0.04 2.09 2.07 1lywH1 GLU 214 HB3 -0.03 0.03 -0.15 -0.04 1.99 1.79 1lywH1 GLU 214 HG2 -0.04 0.00 -0.12 -0.04 2.34 2.14 1lywH1 GLU 214 HG3 -0.04 -0.04 -0.13 -0.04 2.34 2.09 1lywH1 VAL 215 H -0.05 0.87 0.21 -0.55 8.24 8.72 1lywH1 VAL 215 HA -0.05 0.20 0.90 -0.75 4.13 4.42 1lywH1 VAL 215 HB -0.06 -0.07 0.02 -0.04 2.12 1.97 1lywH1 VAL 215 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.75 1lywH1 VAL 215 HG23 -0.13 0.02 -0.23 -0.04 0.95 0.57 1lywH1 ALA 216 H 0.00 0.69 0.14 -0.55 8.40 8.69 1lywH1 ALA 216 HA 0.00 0.04 0.39 -0.75 4.34 4.01 1lywH1 ALA 216 HB3 0.02 0.00 0.15 -0.04 1.41 1.55 1lywH1 SER 217 H -0.01 0.06 -0.56 -0.55 8.46 7.40 1lywH1 SER 217 HA -0.00 0.13 0.56 -0.75 4.49 4.42 1lywH1 SER 217 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 1lywH1 SER 217 HB3 -0.01 0.01 0.23 -0.04 3.93 4.12 1lywH1 GLY 218 H -0.01 0.35 -0.82 -0.55 8.43 7.40 1lywH1 GLY 218 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.79 1lywH1 GLY 218 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 1lywH1 LEU 219 H -0.02 0.21 -0.85 -0.55 8.37 7.16 1lywH1 LEU 219 HA -0.02 0.02 0.41 -0.75 4.35 4.01 1lywH1 LEU 219 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 1lywH1 LEU 219 HB3 -0.05 -0.09 0.01 -0.04 1.64 1.47 1lywH1 LEU 219 HG -0.04 -0.06 -0.37 -0.04 1.64 1.13 1lywH1 LEU 219 HD13 -0.02 -0.06 -0.04 -0.04 0.93 0.77 1lywH1 LEU 219 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 1lywH1 THR 220 H -0.02 0.17 0.14 -0.55 8.28 8.02 1lywH1 THR 220 HA -0.04 0.25 0.96 -0.75 4.39 4.80 1lywH1 THR 220 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 1lywH1 THR 220 HG23 -0.03 -0.03 -0.22 -0.04 1.22 0.90 1lywH1 LEU 221 H -0.05 0.77 0.23 -0.55 8.37 8.78 1lywH1 LEU 221 HA 0.03 0.14 0.76 -0.75 4.35 4.53 1lywH1 LEU 221 HB2 0.02 0.05 -0.01 -0.04 1.64 1.66 1lywH1 LEU 221 HB3 0.22 -0.14 0.08 -0.04 1.64 1.76 1lywH1 LEU 221 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 1lywH1 LEU 221 HD13 -0.01 0.04 -0.19 -0.04 0.93 0.72 1lywH1 LEU 221 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.76 1lywH1 CYS 222 H 0.12 0.13 0.08 -0.55 8.50 8.28 1lywH1 CYS 222 HA 0.03 0.07 0.21 -0.75 4.58 4.13 1lywH1 CYS 222 HB2 -0.45 -0.01 -0.16 -0.04 2.97 2.31 1lywH1 CYS 222 HB3 -0.30 -0.07 -0.18 -0.04 2.97 2.37 1lywH1 LYS 223 H 0.01 0.01 -0.29 -0.55 8.42 7.60 1lywH1 LYS 223 HA -0.02 0.15 0.28 -0.75 4.32 3.97 1lywH1 LYS 223 HB2 0.01 -0.09 0.06 -0.04 1.87 1.81 1lywH1 LYS 223 HB3 0.00 0.04 -0.09 -0.04 1.79 1.70 1lywH1 LYS 223 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 1lywH1 LYS 223 HG3 -0.00 0.11 -0.13 -0.04 1.46 1.40 1lywH1 LYS 223 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 1lywH1 LYS 223 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1lywH1 LYS 223 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1lywH1 LYS 223 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1lywH1 GLU 224 H 0.01 0.03 -0.17 -0.55 8.60 7.93 1lywH1 GLU 224 HA 0.01 0.22 0.90 -0.75 4.29 4.67 1lywH1 GLU 224 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1lywH1 GLU 224 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 1lywH1 GLU 224 HG2 0.02 -0.10 -0.05 -0.04 2.34 2.16 1lywH1 GLU 224 HG3 0.02 -0.00 0.00 -0.04 2.34 2.31 1lywH1 GLY 225 H -0.00 0.36 -0.51 -0.55 8.43 7.73 1lywH1 GLY 225 HA2 0.04 0.26 0.41 -0.51 4.01 4.21 1lywH1 GLY 225 HA3 0.20 0.04 0.62 -0.51 4.01 4.35 1lywH1 CYS 226 H -0.30 0.92 0.28 -0.55 8.50 8.86 1lywH1 CYS 226 HA -0.15 0.11 0.44 -0.75 4.58 4.23 1lywH1 CYS 226 HB2 0.10 -0.05 0.12 -0.04 2.97 3.09 1lywH1 CYS 226 HB3 0.01 0.12 -0.15 -0.04 2.97 2.91 1lywH1 GLU 227 H -0.02 0.19 0.19 -0.55 8.60 8.41 1lywH1 GLU 227 HA -0.17 0.17 1.11 -0.75 4.29 4.65 1lywH1 GLU 227 HB2 0.03 0.10 0.18 -0.04 2.09 2.36 1lywH1 GLU 227 HB3 0.02 0.03 0.01 -0.04 1.99 2.00 1lywH1 GLU 227 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.23 1lywH1 GLU 227 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 1lywH1 ALA 228 H -0.00 0.87 0.42 -0.55 8.40 9.15 1lywH1 ALA 228 HA 0.12 0.14 1.00 -0.75 4.34 4.85 1lywH1 ALA 228 HB3 -0.04 -0.00 -0.12 -0.04 1.41 1.21 1lywH1 ILE 229 H 0.07 0.54 0.35 -0.55 8.25 8.66 1lywH1 ILE 229 HA 0.17 0.25 1.06 -0.75 4.18 4.90 1lywH1 ILE 229 HB 0.17 -0.01 -0.06 -0.04 1.89 1.95 1lywH1 ILE 229 HG12 -0.01 0.16 0.18 -0.04 1.49 1.78 1lywH1 ILE 229 HG13 0.04 -0.08 -0.25 -0.04 1.21 0.89 1lywH1 ILE 229 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.72 1lywH1 ILE 229 HD13 -0.26 -0.01 -0.10 -0.04 0.88 0.47 1lywH1 VAL 230 H 0.31 0.70 0.34 -0.55 8.24 9.04 1lywH1 VAL 230 HA 0.19 0.15 0.85 -0.75 4.13 4.58 1lywH1 VAL 230 HB 0.39 -0.05 0.18 -0.04 2.12 2.60 1lywH1 VAL 230 HG13 0.24 0.01 -0.01 -0.04 0.97 1.16 1lywH1 VAL 230 HG23 0.20 0.02 -0.02 -0.04 0.95 1.11 1lywH1 ASP 231 H 0.13 0.68 0.17 -0.55 8.40 8.83 1lywH1 ASP 231 HA 0.09 0.09 0.89 -0.75 4.63 4.95 1lywH1 ASP 231 HB2 0.06 0.02 -0.23 -0.04 2.71 2.51 1lywH1 ASP 231 HB3 0.03 0.03 -0.04 -0.04 2.70 2.68 1lywH1 THR 232 H -0.10 0.20 0.06 -0.55 8.28 7.89 1lywH1 THR 232 HA -0.14 0.16 0.48 -0.75 4.39 4.15 1lywH1 THR 232 HB -0.44 0.06 0.09 -0.04 4.32 3.98 1lywH1 THR 232 HG23 -0.82 0.01 -0.02 -0.04 1.22 0.35 1lywH1 GLY 233 H -0.05 -0.01 -0.46 -0.55 8.43 7.36 1lywH1 GLY 233 HA2 -0.07 0.25 0.74 -0.51 4.01 4.42 1lywH1 GLY 233 HA3 -0.04 -0.02 0.27 -0.51 4.01 3.72 1lywH1 THR 234 H -0.04 0.35 -0.30 -0.55 8.28 7.75 1lywH1 THR 234 HA -0.03 0.15 0.77 -0.75 4.39 4.53 1lywH1 THR 234 HB -0.01 0.06 -0.02 -0.04 4.32 4.30 1lywH1 THR 234 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 1lywH1 SER 235 H -0.03 0.16 0.15 -0.55 8.46 8.19 1lywH1 SER 235 HA -0.02 0.05 0.82 -0.75 4.49 4.59 1lywH1 SER 235 HB2 -0.01 0.10 0.01 -0.04 3.95 4.00 1lywH1 SER 235 HB3 -0.01 0.06 0.07 -0.04 3.93 4.00 1lywH1 LEU 236 H -0.03 -0.08 0.05 -0.55 8.37 7.76 1lywH1 LEU 236 HA -0.06 0.36 0.40 -0.75 4.35 4.29 1lywH1 LEU 236 HB2 -0.04 -0.09 0.01 -0.04 1.64 1.48 1lywH1 LEU 236 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.45 1lywH1 LEU 236 HG -0.02 -0.06 -0.02 -0.04 1.64 1.49 1lywH1 LEU 236 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1lywH1 LEU 236 HD23 -0.01 0.07 -0.25 -0.04 0.89 0.66 1lywH1 MET 237 H -0.17 0.44 0.18 -0.55 8.47 8.37 1lywH1 MET 237 HA -0.11 0.24 0.91 -0.75 4.52 4.81 1lywH1 MET 237 HB2 -0.99 -0.02 0.26 -0.04 2.15 1.36 1lywH1 MET 237 HB3 -0.45 0.01 0.13 -0.04 2.03 1.67 1lywH1 MET 237 HG2 -0.25 0.05 -0.16 -0.04 2.63 2.22 1lywH1 MET 237 HG3 -0.66 0.04 -0.05 -0.04 2.56 1.85 1lywH1 MET 237 HE3 -0.13 0.01 -0.05 -0.04 2.10 1.89 1lywH1 VAL 238 H -0.05 0.39 0.20 -0.55 8.24 8.24 1lywH1 VAL 238 HA -0.11 0.23 1.06 -0.75 4.13 4.56 1lywH1 VAL 238 HB -0.09 -0.05 0.13 -0.04 2.12 2.07 1lywH1 VAL 238 HG13 -0.17 -0.02 -0.06 -0.04 0.97 0.67 1lywH1 VAL 238 HG23 -0.07 -0.02 -0.06 -0.04 0.95 0.76 1lywH1 GLY 239 H -0.32 0.56 0.45 -0.55 8.43 8.57 1lywH1 GLY 239 HA2 -1.48 0.14 0.67 -0.51 4.01 2.83 1lywH1 GLY 239 HA3 -1.78 0.02 0.31 -0.51 4.01 2.05 1lywH1 PRO 240 HA -0.26 0.07 0.42 -0.51 4.44 4.17 1lywH1 PRO 240 HB2 -0.16 -0.09 0.13 -0.04 2.28 2.12 1lywH1 PRO 240 HB3 -0.14 0.08 0.10 -0.04 2.02 2.02 1lywH1 PRO 240 HG2 -0.13 0.09 0.05 -0.04 2.03 1.99 1lywH1 PRO 240 HG3 -0.32 0.10 0.09 -0.04 2.03 1.86 1lywH1 PRO 240 HD2 -1.14 0.04 0.16 -0.04 3.68 2.70 1lywH1 PRO 240 HD3 -1.90 0.22 0.20 -0.04 3.65 2.13 1lywH1 VAL 241 H -0.15 0.19 -0.00 -0.55 8.24 7.73 1lywH1 VAL 241 HA -0.12 0.03 0.32 -0.75 4.13 3.61 1lywH1 VAL 241 HB -0.06 0.11 -0.09 -0.04 2.12 2.04 1lywH1 VAL 241 HG13 -0.06 -0.01 0.00 -0.04 0.97 0.86 1lywH1 VAL 241 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 1lywH1 ASP 242 H -0.06 0.10 -0.20 -0.55 8.40 7.70 1lywH1 ASP 242 HA -0.02 0.09 0.27 -0.75 4.63 4.21 1lywH1 ASP 242 HB2 -0.02 0.00 0.08 -0.04 2.71 2.73 1lywH1 ASP 242 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.63 1lywH1 GLU 243 H -0.07 0.35 -0.46 -0.55 8.60 7.88 1lywH1 GLU 243 HA 0.01 0.17 0.69 -0.75 4.29 4.41 1lywH1 GLU 243 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1lywH1 GLU 243 HB3 0.18 -0.05 0.02 -0.04 1.99 2.10 1lywH1 GLU 243 HG2 0.04 0.01 -0.11 -0.04 2.34 2.25 1lywH1 GLU 243 HG3 0.02 0.00 0.02 -0.04 2.34 2.35 1lywH1 VAL 244 H -0.14 0.47 -0.06 -0.55 8.24 7.95 1lywH1 VAL 244 HA -0.06 0.04 0.23 -0.75 4.13 3.59 1lywH1 VAL 244 HB -0.15 0.01 -0.20 -0.04 2.12 1.74 1lywH1 VAL 244 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.72 1lywH1 VAL 244 HG23 -0.27 0.05 -0.16 -0.04 0.95 0.52 1lywH1 ARG 245 H -0.08 0.57 -0.48 -0.55 8.46 7.92 1lywH1 ARG 245 HA -0.12 0.02 0.35 -0.75 4.34 3.84 1lywH1 ARG 245 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 1lywH1 ARG 245 HB3 -0.02 0.11 0.03 -0.04 1.80 1.88 1lywH1 ARG 245 HG2 0.03 -0.01 -0.20 -0.04 1.67 1.45 1lywH1 ARG 245 HG3 0.07 -0.02 0.00 -0.04 1.67 1.69 1lywH1 ARG 245 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 1lywH1 ARG 245 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 1lywH1 GLU 246 H -0.04 0.36 -0.34 -0.55 8.60 8.03 1lywH1 GLU 246 HA -0.03 0.03 0.34 -0.75 4.29 3.88 1lywH1 GLU 246 HB2 -0.01 0.05 0.15 -0.04 2.09 2.23 1lywH1 GLU 246 HB3 -0.02 0.15 0.09 -0.04 1.99 2.17 1lywH1 GLU 246 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1lywH1 GLU 246 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1lywH1 LEU 247 H -0.10 0.20 -0.56 -0.55 8.37 7.37 1lywH1 LEU 247 HA -0.14 0.06 0.44 -0.75 4.35 3.95 1lywH1 LEU 247 HB2 -0.12 -0.05 -0.04 -0.04 1.64 1.40 1lywH1 LEU 247 HB3 -0.24 0.13 0.07 -0.04 1.64 1.56 1lywH1 LEU 247 HG -0.35 0.00 -0.10 -0.04 1.64 1.16 1lywH1 LEU 247 HD13 -0.32 -0.02 -0.15 -0.04 0.93 0.41 1lywH1 LEU 247 HD23 -0.82 0.00 -0.22 -0.04 0.89 -0.19 1lywH1 GLN 248 H -0.21 0.54 -0.12 -0.55 8.47 8.14 1lywH1 GLN 248 HE21 -0.12 0.14 -0.05 -0.04 6.97 6.91 1lywH1 GLN 248 HE22 -0.52 -0.08 -0.13 -0.04 7.69 6.92 1lywH1 GLN 248 HA -0.17 -0.01 0.31 -0.75 4.36 3.74 1lywH1 GLN 248 HB2 -0.18 0.11 0.17 -0.04 2.15 2.21 1lywH1 GLN 248 HB3 -0.16 0.01 0.06 -0.04 2.02 1.90 1lywH1 GLN 248 HG2 -0.50 0.27 0.10 -0.04 2.40 2.23 1lywH1 GLN 248 HG3 -1.88 -0.03 0.00 -0.04 2.39 0.44 1lywH1 LYS 249 H -0.04 0.32 -0.14 -0.55 8.42 8.01 1lywH1 LYS 249 HA 0.03 0.07 0.26 -0.75 4.32 3.93 1lywH1 LYS 249 HB2 -0.01 0.07 0.09 -0.04 1.87 1.97 1lywH1 LYS 249 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1lywH1 LYS 249 HG2 0.04 -0.00 0.05 -0.04 1.46 1.51 1lywH1 LYS 249 HG3 0.01 0.16 0.10 -0.04 1.46 1.70 1lywH1 LYS 249 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1lywH1 LYS 249 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1lywH1 LYS 249 HE2 0.03 0.02 -0.06 -0.04 2.99 2.93 1lywH1 LYS 249 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1lywH1 ALA 250 H -0.05 0.27 -0.35 -0.55 8.40 7.73 1lywH1 ALA 250 HA -0.02 0.01 0.33 -0.75 4.34 3.90 1lywH1 ALA 250 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1lywH1 ILE 251 H -0.06 0.43 -0.27 -0.55 8.25 7.80 1lywH1 ILE 251 HA 0.01 0.15 0.98 -0.75 4.18 4.56 1lywH1 ILE 251 HB 0.08 -0.04 0.11 -0.04 1.89 1.99 1lywH1 ILE 251 HG12 -0.12 0.12 0.09 -0.04 1.49 1.54 1lywH1 ILE 251 HG13 0.01 -0.08 -0.18 -0.04 1.21 0.92 1lywH1 ILE 251 HG23 -0.16 0.01 -0.05 -0.04 0.93 0.69 1lywH1 ILE 251 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1lywH1 GLY 252 H 0.01 0.49 -0.03 -0.55 8.43 8.35 1lywH1 GLY 252 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 1lywH1 GLY 252 HA3 0.04 0.10 0.73 -0.51 4.01 4.37 1lywH1 ALA 253 H 0.05 0.27 -0.09 -0.55 8.40 8.09 1lywH1 ALA 253 HA 0.12 0.16 0.25 -0.75 4.34 4.11 1lywH1 ALA 253 HB3 0.16 -0.06 -0.05 -0.04 1.41 1.42 1lywH1 VAL 254 H 0.08 0.67 0.32 -0.55 8.24 8.77 1lywH1 VAL 254 HA 0.03 0.10 0.62 -0.75 4.13 4.13 1lywH1 VAL 254 HB 0.01 -0.11 0.20 -0.04 2.12 2.18 1lywH1 VAL 254 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.88 1lywH1 VAL 254 HG23 0.03 0.03 0.11 -0.04 0.95 1.08 1lywH1 PRO 255 HA -0.77 0.18 0.68 -0.51 4.44 4.02 1lywH1 PRO 255 HB2 -0.53 0.05 -0.05 -0.04 2.28 1.71 1lywH1 PRO 255 HB3 -1.45 -0.04 0.07 -0.04 2.02 0.56 1lywH1 PRO 255 HG2 -0.15 -0.03 0.13 -0.04 2.03 1.94 1lywH1 PRO 255 HG3 -0.09 -0.01 0.08 -0.04 2.03 1.97 1lywH1 PRO 255 HD2 -0.03 0.02 0.28 -0.04 3.68 3.91 1lywH1 PRO 255 HD3 0.06 0.31 0.26 -0.04 3.65 4.24 1lywH1 LEU 256 H -0.27 0.80 0.25 -0.55 8.37 8.60 1lywH1 LEU 256 HA -0.09 0.14 0.86 -0.75 4.35 4.50 1lywH1 LEU 256 HB2 -0.07 0.04 -0.11 -0.04 1.64 1.47 1lywH1 LEU 256 HB3 -0.05 -0.16 0.03 -0.04 1.64 1.42 1lywH1 LEU 256 HG -0.06 0.18 -0.07 -0.04 1.64 1.65 1lywH1 LEU 256 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1lywH1 LEU 256 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.73 1lywH1 ILE 257 H -0.05 0.15 0.09 -0.55 8.25 7.88 1lywH1 ILE 257 HA -0.05 0.07 0.30 -0.75 4.18 3.74 1lywH1 ILE 257 HB -0.03 0.02 0.13 -0.04 1.89 1.98 1lywH1 ILE 257 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.42 1lywH1 ILE 257 HG13 -0.02 0.01 -0.11 -0.04 1.21 1.04 1lywH1 ILE 257 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 1lywH1 ILE 257 HD13 -0.02 0.01 0.05 -0.04 0.88 0.87 1lywH1 GLN 258 H -0.04 0.05 -0.53 -0.55 8.47 7.41 1lywH1 GLN 258 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1lywH1 GLN 258 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.59 1lywH1 GLN 258 HA -0.02 0.18 0.81 -0.75 4.36 4.57 1lywH1 GLN 258 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.15 1lywH1 GLN 258 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1lywH1 GLN 258 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.37 1lywH1 GLN 258 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.12 1lywH1 GLY 259 H -0.04 0.34 -0.18 -0.55 8.43 8.00 1lywH1 GLY 259 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 1lywH1 GLY 259 HA3 0.03 -0.06 0.41 -0.51 4.01 3.88 1lywH1 GLU 260 H 0.04 0.17 0.31 -0.55 8.60 8.57 1lywH1 GLU 260 HA 0.11 -0.07 0.41 -0.75 4.29 3.98 1lywH1 GLU 260 HB2 0.02 0.00 -0.05 -0.04 2.09 2.02 1lywH1 GLU 260 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 1lywH1 GLU 260 HG2 -0.04 -0.03 -0.66 -0.04 2.34 1.57 1lywH1 GLU 260 HG3 -0.03 -0.06 -0.10 -0.04 2.34 2.11 1lywH1 TYR 261 H 0.28 0.09 0.07 -0.55 8.29 8.18 1lywH1 TYR 261 HA 0.02 0.43 0.78 -0.75 4.56 5.03 1lywH1 TYR 261 HB2 0.04 -0.09 0.15 -0.04 3.06 3.12 1lywH1 TYR 261 HB3 0.03 -0.02 -0.17 -0.04 2.98 2.78 1lywH1 TYR 261 HD2 0.01 0.08 -0.23 -0.04 7.15 6.96 1lywH1 TYR 261 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.74 1lywH1 MET 262 H 0.04 0.68 0.23 -0.55 8.47 8.87 1lywH1 MET 262 HA 0.07 0.04 0.84 -0.75 4.52 4.72 1lywH1 MET 262 HB2 0.02 -0.01 0.05 -0.04 2.15 2.18 1lywH1 MET 262 HB3 0.03 0.06 0.05 -0.04 2.03 2.13 1lywH1 MET 262 HG2 0.01 0.08 -0.05 -0.04 2.63 2.63 1lywH1 MET 262 HG3 0.01 -0.04 -0.03 -0.04 2.56 2.45 1lywH1 MET 262 HE3 0.02 0.00 -0.20 -0.04 2.10 1.89 1lywH1 ILE 263 H 0.06 0.64 0.26 -0.55 8.25 8.66 1lywH1 ILE 263 HA 0.06 0.25 0.78 -0.75 4.18 4.51 1lywH1 ILE 263 HB 0.07 -0.04 -0.17 -0.04 1.89 1.71 1lywH1 ILE 263 HG12 0.10 0.08 -0.33 -0.04 1.49 1.30 1lywH1 ILE 263 HG13 0.11 -0.09 -0.45 -0.04 1.21 0.75 1lywH1 ILE 263 HG23 0.06 0.03 -0.27 -0.04 0.93 0.70 1lywH1 ILE 263 HD13 0.17 0.00 -0.19 -0.04 0.88 0.82 1lywH1 PRO 264 HA 0.02 0.02 0.56 -0.51 4.44 4.53 1lywH1 PRO 264 HB2 0.02 -0.02 0.11 -0.04 2.28 2.34 1lywH1 PRO 264 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 1lywH1 PRO 264 HG2 0.02 0.08 0.07 -0.04 2.03 2.16 1lywH1 PRO 264 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 1lywH1 PRO 264 HD2 0.04 0.16 0.16 -0.04 3.68 3.99 1lywH1 PRO 264 HD3 0.04 0.25 0.13 -0.04 3.65 4.03 1lywH1 CYS 265 H 0.02 0.22 0.31 -0.55 8.50 8.49 1lywH1 CYS 265 HA 0.01 0.12 0.38 -0.75 4.58 4.34 1lywH1 CYS 265 HB2 0.01 -0.04 0.19 -0.04 2.97 3.09 1lywH1 CYS 265 HB3 0.00 0.03 0.04 -0.04 2.97 3.01 1lywH1 GLU 266 H 0.01 0.11 -0.15 -0.55 8.60 8.02 1lywH1 GLU 266 HA 0.00 0.09 0.32 -0.75 4.29 3.96 1lywH1 GLU 266 HB2 0.00 0.05 0.07 -0.04 2.09 2.18 1lywH1 GLU 266 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1lywH1 GLU 266 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1lywH1 GLU 266 HG3 0.01 -0.06 0.08 -0.04 2.34 2.32 1lywH1 LYS 267 H 0.01 0.44 -0.96 -0.55 8.42 7.35 1lywH1 LYS 267 HA 0.01 0.13 0.79 -0.75 4.32 4.49 1lywH1 LYS 267 HB2 0.01 -0.06 -0.09 -0.04 1.87 1.69 1lywH1 LYS 267 HB3 0.02 0.18 0.04 -0.04 1.79 1.99 1lywH1 LYS 267 HG2 0.02 0.01 -0.03 -0.04 1.46 1.43 1lywH1 LYS 267 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1lywH1 LYS 267 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1lywH1 LYS 267 HD3 0.03 0.07 0.01 -0.04 1.68 1.74 1lywH1 LYS 267 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 1lywH1 LYS 267 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.90 1lywH1 VAL 268 H 0.01 0.46 0.05 -0.55 8.24 8.20 1lywH1 VAL 268 HA 0.01 0.06 0.25 -0.75 4.13 3.70 1lywH1 VAL 268 HB -0.02 -0.02 0.09 -0.04 2.12 2.14 1lywH1 VAL 268 HG13 -0.07 -0.00 -0.24 -0.04 0.97 0.62 1lywH1 VAL 268 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1lywH1 SER 269 H -0.01 0.11 -0.34 -0.55 8.46 7.68 1lywH1 SER 269 HA -0.02 0.01 0.27 -0.75 4.49 3.99 1lywH1 SER 269 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 1lywH1 SER 269 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 1lywH1 THR 270 H 0.01 0.45 -0.38 -0.55 8.28 7.81 1lywH1 THR 270 HA 0.01 0.10 0.68 -0.75 4.39 4.43 1lywH1 THR 270 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 1lywH1 THR 270 HG23 0.01 -0.04 -0.02 -0.04 1.22 1.13 1lywH1 LEU 271 H 0.02 0.32 -0.10 -0.55 8.37 8.07 1lywH1 LEU 271 HA 0.06 0.08 0.40 -0.75 4.35 4.14 1lywH1 LEU 271 HB2 0.04 0.06 0.15 -0.04 1.64 1.86 1lywH1 LEU 271 HB3 0.23 0.02 0.03 -0.04 1.64 1.87 1lywH1 LEU 271 HG 0.10 0.28 0.14 -0.04 1.64 2.11 1lywH1 LEU 271 HD13 0.04 -0.06 0.00 -0.04 0.93 0.88 1lywH1 LEU 271 HD23 0.21 -0.05 -0.03 -0.04 0.89 0.97 1lywH1 PRO 272 HA 0.06 0.05 0.63 -0.51 4.44 4.67 1lywH1 PRO 272 HB2 0.03 -0.16 0.07 -0.04 2.28 2.18 1lywH1 PRO 272 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 1lywH1 PRO 272 HG2 0.03 -0.03 0.09 -0.04 2.03 2.08 1lywH1 PRO 272 HG3 0.01 0.14 0.10 -0.04 2.03 2.24 1lywH1 PRO 272 HD2 0.07 0.11 0.32 -0.04 3.68 4.14 1lywH1 PRO 272 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 1lywH1 ALA 273 H 0.07 0.08 0.22 -0.55 8.40 8.23 1lywH1 ALA 273 HA 0.23 0.14 0.57 -0.75 4.34 4.54 1lywH1 ALA 273 HB3 0.08 -0.02 0.04 -0.04 1.41 1.48 1lywH1 ILE 274 H 0.24 0.66 0.29 -0.55 8.25 8.89 1lywH1 ILE 274 HA 0.00 0.22 1.01 -0.75 4.18 4.66 1lywH1 ILE 274 HB 0.10 -0.01 0.13 -0.04 1.89 2.07 1lywH1 ILE 274 HG12 -0.16 -0.00 -0.23 -0.04 1.49 1.05 1lywH1 ILE 274 HG13 -0.08 0.11 -0.08 -0.04 1.21 1.11 1lywH1 ILE 274 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.57 1lywH1 ILE 274 HD13 -0.86 -0.02 -0.09 -0.04 0.88 -0.13 1lywH1 THR 275 H 0.01 0.65 0.18 -0.55 8.28 8.56 1lywH1 THR 275 HA 0.08 0.25 0.91 -0.75 4.39 4.87 1lywH1 THR 275 HB -0.00 -0.01 -0.00 -0.04 4.32 4.26 1lywH1 THR 275 HG23 -0.01 -0.03 -0.43 -0.04 1.22 0.72 1lywH1 LEU 276 H 0.07 0.67 0.23 -0.55 8.37 8.80 1lywH1 LEU 276 HA -0.12 0.13 0.76 -0.75 4.35 4.36 1lywH1 LEU 276 HB2 -0.04 0.06 0.18 -0.04 1.64 1.79 1lywH1 LEU 276 HB3 -0.29 -0.03 -0.06 -0.04 1.64 1.22 1lywH1 LEU 276 HG -0.01 0.05 -0.14 -0.04 1.64 1.50 1lywH1 LEU 276 HD13 -0.30 0.01 -0.07 -0.04 0.93 0.53 1lywH1 LEU 276 HD23 -0.25 -0.01 -0.09 -0.04 0.89 0.50 1lywH1 LYS 277 H -0.13 0.54 0.34 -0.55 8.42 8.62 1lywH1 LYS 277 HA -0.01 0.46 0.97 -0.75 4.32 4.99 1lywH1 LYS 277 HB2 -0.06 0.07 -0.01 -0.04 1.87 1.83 1lywH1 LYS 277 HB3 -0.06 -0.26 0.27 -0.04 1.79 1.69 1lywH1 LYS 277 HG2 -0.02 -0.13 -0.18 -0.04 1.46 1.09 1lywH1 LYS 277 HG3 -0.04 0.06 -0.28 -0.04 1.46 1.16 1lywH1 LYS 277 HD2 -0.04 0.03 -0.15 -0.04 1.69 1.50 1lywH1 LYS 277 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 1lywH1 LYS 277 HE2 -0.03 0.04 -0.18 -0.04 2.99 2.78 1lywH1 LYS 277 HE3 -0.02 0.03 -0.10 -0.04 2.99 2.86 1lywH1 LEU 278 H 0.15 0.86 0.29 -0.55 8.37 9.12 1lywH1 LEU 278 HA 0.02 0.13 0.92 -0.75 4.35 4.67 1lywH1 LEU 278 HB2 0.12 0.05 -0.01 -0.04 1.64 1.75 1lywH1 LEU 278 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 1lywH1 LEU 278 HG -0.22 -0.09 -0.56 -0.04 1.64 0.72 1lywH1 LEU 278 HD13 -1.04 0.01 -0.16 -0.04 0.93 -0.29 1lywH1 LEU 278 HD23 -0.19 0.01 -0.12 -0.04 0.89 0.54 1lywH1 GLY 279 H 0.07 0.26 0.18 -0.55 8.43 8.39 1lywH1 GLY 279 HA2 0.06 0.05 0.38 -0.51 4.01 3.99 1lywH1 GLY 279 HA3 0.10 0.14 0.46 -0.51 4.01 4.20 1lywH1 GLY 280 H 0.03 0.03 -0.25 -0.55 8.43 7.68 1lywH1 GLY 280 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 1lywH1 GLY 280 HA3 -0.00 0.08 0.41 -0.51 4.01 3.98 1lywH1 LYS 281 H 0.02 0.23 -0.55 -0.55 8.42 7.56 1lywH1 LYS 281 HA -0.10 0.15 0.81 -0.75 4.32 4.43 1lywH1 LYS 281 HB2 -0.14 0.12 0.00 -0.04 1.87 1.82 1lywH1 LYS 281 HB3 -0.30 -0.04 0.04 -0.04 1.79 1.45 1lywH1 LYS 281 HG2 -0.06 0.03 -0.07 -0.04 1.46 1.32 1lywH1 LYS 281 HG3 -0.01 0.24 -0.38 -0.04 1.46 1.26 1lywH1 LYS 281 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1lywH1 LYS 281 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 1lywH1 LYS 281 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1lywH1 LYS 281 HE3 0.01 0.07 -0.00 -0.04 2.99 3.03 1lywH1 GLY 282 H -0.22 0.16 0.12 -0.55 8.43 7.93 1lywH1 GLY 282 HA2 -0.10 0.36 0.88 -0.51 4.01 4.63 1lywH1 GLY 282 HA3 -0.12 -0.03 0.22 -0.51 4.01 3.58 1lywH1 TYR 283 H 0.07 0.77 0.30 -0.55 8.29 8.88 1lywH1 TYR 283 HA -0.03 0.13 0.92 -0.75 4.56 4.83 1lywH1 TYR 283 HB2 0.00 -0.07 0.17 -0.04 3.06 3.12 1lywH1 TYR 283 HB3 -0.12 0.09 0.01 -0.04 2.98 2.92 1lywH1 TYR 283 HD2 -0.86 0.08 -0.08 -0.04 7.15 6.25 1lywH1 TYR 283 HE2 -0.20 0.06 -0.09 -0.04 6.85 6.57 1lywH1 LYS 284 H 0.22 0.16 0.10 -0.55 8.42 8.34 1lywH1 LYS 284 HA 0.16 0.12 0.52 -0.75 4.32 4.35 1lywH1 LYS 284 HB2 0.09 -0.00 0.00 -0.04 1.87 1.92 1lywH1 LYS 284 HB3 0.14 0.02 0.05 -0.04 1.79 1.96 1lywH1 LYS 284 HG2 0.11 -0.06 -0.32 -0.04 1.46 1.15 1lywH1 LYS 284 HG3 0.11 -0.04 -0.16 -0.04 1.46 1.33 1lywH1 LYS 284 HD2 0.06 0.02 -0.05 -0.04 1.69 1.68 1lywH1 LYS 284 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.62 1lywH1 LYS 284 HE2 0.05 -0.01 -0.11 -0.04 2.99 2.88 1lywH1 LYS 284 HE3 0.05 0.01 -0.05 -0.04 2.99 2.95 1lywH1 LEU 285 H 0.19 0.33 0.08 -0.55 8.37 8.43 1lywH1 LEU 285 HA 0.17 0.13 0.70 -0.75 4.35 4.60 1lywH1 LEU 285 HB2 0.32 0.04 0.22 -0.04 1.64 2.18 1lywH1 LEU 285 HB3 0.37 0.01 0.00 -0.04 1.64 1.98 1lywH1 LEU 285 HG 0.34 0.06 -0.35 -0.04 1.64 1.65 1lywH1 LEU 285 HD13 0.23 -0.04 -0.13 -0.04 0.93 0.96 1lywH1 LEU 285 HD23 0.25 0.01 -0.05 -0.04 0.89 1.07 1lywH1 SER 286 H 0.07 0.15 0.07 -0.55 8.46 8.21 1lywH1 SER 286 HA 0.09 0.14 0.69 -0.75 4.49 4.66 1lywH1 SER 286 HB2 -0.02 0.13 0.14 -0.04 3.95 4.16 1lywH1 SER 286 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 1lywH1 PRO 287 HA -2.07 0.06 0.24 -0.51 4.44 2.16 1lywH1 PRO 287 HB2 -0.19 -0.01 -0.08 -0.04 2.28 1.96 1lywH1 PRO 287 HB3 -0.27 0.05 0.03 -0.04 2.02 1.79 1lywH1 PRO 287 HG2 -0.03 0.31 -0.04 -0.04 2.03 2.23 1lywH1 PRO 287 HG3 0.02 0.06 -0.21 -0.04 2.03 1.86 1lywH1 PRO 287 HD2 -0.07 0.08 0.12 -0.04 3.68 3.77 1lywH1 PRO 287 HD3 0.03 0.09 0.03 -0.04 3.65 3.76 1lywH1 GLU 288 H -0.18 0.07 -0.45 -0.55 8.60 7.50 1lywH1 GLU 288 HA -0.10 0.08 0.32 -0.75 4.29 3.83 1lywH1 GLU 288 HB2 -0.07 -0.09 0.05 -0.04 2.09 1.94 1lywH1 GLU 288 HB3 -0.06 0.08 -0.02 -0.04 1.99 1.95 1lywH1 GLU 288 HG2 -0.04 0.02 0.00 -0.04 2.34 2.28 1lywH1 GLU 288 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.27 1lywH1 ASP 289 H -0.10 0.08 -0.23 -0.55 8.40 7.61 1lywH1 ASP 289 HA -0.03 0.10 0.34 -0.75 4.63 4.29 1lywH1 ASP 289 HB2 0.06 -0.01 0.12 -0.04 2.71 2.83 1lywH1 ASP 289 HB3 0.04 0.19 0.09 -0.04 2.70 2.97 1lywH1 TYR 290 H -0.23 0.23 -0.40 -0.55 8.29 7.33 1lywH1 TYR 290 HA 0.04 0.26 1.03 -0.75 4.56 5.14 1lywH1 TYR 290 HB2 0.25 -0.14 0.08 -0.04 3.06 3.20 1lywH1 TYR 290 HB3 0.18 0.00 -0.15 -0.04 2.98 2.98 1lywH1 TYR 290 HD2 0.18 -0.06 -0.28 -0.04 7.15 6.94 1lywH1 TYR 290 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 1lywH1 THR 291 H -0.06 0.42 -0.25 -0.55 8.28 7.84 1lywH1 THR 291 HA 0.14 0.06 0.95 -0.75 4.39 4.78 1lywH1 THR 291 HB -0.06 0.04 0.09 -0.04 4.32 4.35 1lywH1 THR 291 HG23 0.03 -0.03 -0.27 -0.04 1.22 0.91 1lywH1 LEU 292 H 0.08 0.50 0.10 -0.55 8.37 8.50 1lywH1 LEU 292 HA 0.02 0.08 0.58 -0.75 4.35 4.28 1lywH1 LEU 292 HB2 0.04 -0.10 0.07 -0.04 1.64 1.61 1lywH1 LEU 292 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 1lywH1 LEU 292 HG 0.07 0.05 -0.26 -0.04 1.64 1.46 1lywH1 LEU 292 HD13 0.04 -0.06 -0.05 -0.04 0.93 0.82 1lywH1 LEU 292 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 1lywH1 LYS 293 H 0.01 0.17 0.24 -0.55 8.42 8.29 1lywH1 LYS 293 HA 0.01 0.17 0.90 -0.75 4.32 4.65 1lywH1 LYS 293 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 1lywH1 LYS 293 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.68 1lywH1 LYS 293 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 1lywH1 LYS 293 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1lywH1 LYS 293 HD2 0.00 0.11 -0.08 -0.04 1.69 1.67 1lywH1 LYS 293 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1lywH1 LYS 293 HE2 -0.02 -0.10 -0.03 -0.04 2.99 2.80 1lywH1 LYS 293 HE3 -0.02 -0.08 -0.10 -0.04 2.99 2.75 1lywH1 VAL 294 H 0.01 0.41 0.22 -0.55 8.24 8.33 1lywH1 VAL 294 HA 0.01 0.08 0.68 -0.75 4.13 4.13 1lywH1 VAL 294 HB 0.01 0.07 0.06 -0.04 2.12 2.22 1lywH1 VAL 294 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1lywH1 VAL 294 HG23 0.01 0.02 -0.15 -0.04 0.95 0.78 1lywH1 SER 295 H 0.00 0.20 0.15 -0.55 8.46 8.27 1lywH1 SER 295 HA 0.00 0.29 0.98 -0.75 4.49 5.01 1lywH1 SER 295 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1lywH1 SER 295 HB3 0.00 -0.06 -0.11 -0.04 3.93 3.72 1lywH1 GLN 296 H 0.00 0.69 0.05 -0.55 8.47 8.67 1lywH1 GLN 296 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1lywH1 GLN 296 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 1lywH1 GLN 296 HA -0.00 0.10 0.73 -0.75 4.36 4.43 1lywH1 GLN 296 HB2 0.00 0.04 -0.24 -0.04 2.15 1.91 1lywH1 GLN 296 HB3 0.00 0.01 0.14 -0.04 2.02 2.12 1lywH1 GLN 296 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.28 1lywH1 GLN 296 HG3 -0.00 0.04 0.05 -0.04 2.39 2.43 1lywH1 ALA 297 H -0.00 0.21 0.06 -0.55 8.40 8.12 1lywH1 ALA 297 HA -0.00 0.05 0.31 -0.75 4.34 3.95 1lywH1 ALA 297 HB3 -0.00 0.06 0.05 -0.04 1.41 1.48 1lywH1 GLY 298 H 0.00 0.01 -0.55 -0.55 8.43 7.35 1lywH1 GLY 298 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 1lywH1 GLY 298 HA3 0.00 0.25 0.85 -0.51 4.01 4.60 1lywH1 LYS 299 H 0.00 0.39 -0.28 -0.55 8.42 7.98 1lywH1 LYS 299 HA 0.00 0.05 0.47 -0.75 4.32 4.09 1lywH1 LYS 299 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1lywH1 LYS 299 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 1lywH1 LYS 299 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1lywH1 LYS 299 HG3 0.00 0.03 -0.20 -0.04 1.46 1.25 1lywH1 LYS 299 HD2 0.00 -0.02 0.08 -0.04 1.69 1.71 1lywH1 LYS 299 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1lywH1 LYS 299 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 1lywH1 LYS 299 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 1lywH1 THR 300 H 0.00 0.17 0.25 -0.55 8.28 8.16 1lywH1 THR 300 HA 0.00 0.26 1.09 -0.75 4.39 4.99 1lywH1 THR 300 HB 0.00 -0.05 0.17 -0.04 4.32 4.40 1lywH1 THR 300 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 1lywH1 LEU 301 H 0.01 0.84 0.37 -0.55 8.37 9.04 1lywH1 LEU 301 HA 0.01 0.09 0.97 -0.75 4.35 4.68 1lywH1 LEU 301 HB2 0.01 0.03 -0.02 -0.04 1.64 1.62 1lywH1 LEU 301 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 1lywH1 LEU 301 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1lywH1 LEU 301 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1lywH1 LEU 301 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 1lywH1 CYS 302 H 0.02 0.17 0.21 -0.55 8.50 8.35 1lywH1 CYS 302 HA 0.03 0.41 1.09 -0.75 4.58 5.35 1lywH1 CYS 302 HB2 0.03 0.09 0.13 -0.04 2.97 3.17 1lywH1 CYS 302 HB3 0.02 0.09 -0.04 -0.04 2.97 3.00 1lywH1 LEU 303 H 0.05 0.83 0.31 -0.55 8.37 9.01 1lywH1 LEU 303 HA 0.08 0.03 0.96 -0.75 4.35 4.66 1lywH1 LEU 303 HB2 0.08 -0.00 0.04 -0.04 1.64 1.72 1lywH1 LEU 303 HB3 0.05 -0.06 -0.11 -0.04 1.64 1.49 1lywH1 LEU 303 HG 0.05 0.07 -0.01 -0.04 1.64 1.71 1lywH1 LEU 303 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1lywH1 LEU 303 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.61 1lywH1 SER 304 H 0.13 0.65 0.32 -0.55 8.46 9.01 1lywH1 SER 304 HA 0.19 0.11 0.53 -0.75 4.49 4.57 1lywH1 SER 304 HB2 0.14 0.08 0.14 -0.04 3.95 4.26 1lywH1 SER 304 HB3 0.12 -0.01 0.16 -0.04 3.93 4.16 1lywH1 GLY 305 H 0.31 0.27 0.31 -0.55 8.43 8.78 1lywH1 GLY 305 HA2 0.07 0.11 0.76 -0.51 4.01 4.44 1lywH1 GLY 305 HA3 0.11 0.17 0.33 -0.51 4.01 4.11 1lywH1 PHE 306 H 0.27 0.06 -0.02 -0.55 8.34 8.09 1lywH1 PHE 306 HA -0.01 0.25 0.94 -0.75 4.62 5.04 1lywH1 PHE 306 HB2 -0.10 -0.04 0.06 -0.04 3.15 3.04 1lywH1 PHE 306 HB3 -0.09 -0.01 -0.09 -0.04 3.06 2.83 1lywH1 PHE 306 HD2 -0.03 -0.04 -0.06 -0.04 7.28 7.11 1lywH1 PHE 306 HE2 -0.13 0.01 -0.10 -0.04 7.38 7.12 1lywH1 PHE 306 HZ -0.07 0.02 -0.11 -0.04 7.32 7.12 1lywH1 MET 307 H 0.01 0.70 0.37 -0.55 8.47 9.01 1lywH1 MET 307 HA -0.00 0.20 0.97 -0.75 4.52 4.93 1lywH1 MET 307 HB2 -0.01 0.06 -0.21 -0.04 2.15 1.94 1lywH1 MET 307 HB3 -0.05 -0.08 0.01 -0.04 2.03 1.87 1lywH1 MET 307 HG2 -0.02 -0.00 -0.12 -0.04 2.63 2.45 1lywH1 MET 307 HG3 -0.04 -0.03 -0.37 -0.04 2.56 2.09 1lywH1 MET 307 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 1lywH1 GLY 308 H -0.03 0.22 0.06 -0.55 8.43 8.14 1lywH1 GLY 308 HA2 -0.15 0.29 0.84 -0.51 4.01 4.48 1lywH1 GLY 308 HA3 -0.08 0.02 0.35 -0.51 4.01 3.79 1lywH1 MET 309 H -0.17 0.49 0.15 -0.55 8.47 8.39 1lywH1 MET 309 HA -0.06 0.18 0.89 -0.75 4.52 4.77 1lywH1 MET 309 HB2 -0.06 -0.01 -0.21 -0.04 2.15 1.83 1lywH1 MET 309 HB3 -0.10 -0.03 -0.03 -0.04 2.03 1.83 1lywH1 MET 309 HG2 -0.05 -0.00 -0.12 -0.04 2.63 2.42 1lywH1 MET 309 HG3 -0.06 0.03 -0.28 -0.04 2.56 2.21 1lywH1 MET 309 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1lywH1 ASP 310 H -0.06 0.24 0.09 -0.55 8.40 8.12 1lywH1 ASP 310 HA -0.11 0.09 0.92 -0.75 4.63 4.77 1lywH1 ASP 310 HB2 -0.05 0.01 0.15 -0.04 2.71 2.77 1lywH1 ASP 310 HB3 -0.05 0.10 0.03 -0.04 2.70 2.74 1lywH1 ILE 311 H -0.10 0.15 0.09 -0.55 8.25 7.84 1lywH1 ILE 311 HA -0.04 0.16 0.58 -0.75 4.18 4.12 1lywH1 ILE 311 HB -0.07 -0.18 0.17 -0.04 1.89 1.76 1lywH1 ILE 311 HG12 -0.10 0.02 -0.09 -0.04 1.49 1.28 1lywH1 ILE 311 HG13 -0.07 0.02 -0.14 -0.04 1.21 0.98 1lywH1 ILE 311 HG23 -0.04 0.05 -0.19 -0.04 0.93 0.70 1lywH1 ILE 311 HD13 -0.13 0.02 -0.08 -0.04 0.88 0.66 1lywH1 PRO 312 HA -0.01 0.08 0.45 -0.51 4.44 4.44 1lywH1 PRO 312 HB2 0.00 0.14 0.06 -0.04 2.28 2.44 1lywH1 PRO 312 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.08 1lywH1 PRO 312 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1lywH1 PRO 312 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1lywH1 PRO 312 HD2 -0.01 0.00 0.26 -0.04 3.68 3.88 1lywH1 PRO 312 HD3 -0.02 0.29 0.28 -0.04 3.65 4.16 1lywH1 PRO 313 HA 0.01 -0.00 0.44 -0.51 4.44 4.38 1lywH1 PRO 313 HB2 0.00 -0.02 -0.02 -0.04 2.28 2.20 1lywH1 PRO 313 HB3 0.01 0.13 0.12 -0.04 2.02 2.24 1lywH1 PRO 313 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 1lywH1 PRO 313 HG3 -0.00 0.16 -0.20 -0.04 2.03 1.94 1lywH1 PRO 313 HD2 -0.00 0.08 0.16 -0.04 3.68 3.87 1lywH1 PRO 313 HD3 -0.01 0.12 0.15 -0.04 3.65 3.86 1lywH1 PRO 314 HA 0.01 0.15 0.37 -0.51 4.44 4.46 1lywH1 PRO 314 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1lywH1 PRO 314 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1lywH1 PRO 314 HG2 0.02 0.02 -0.06 -0.04 2.03 1.97 1lywH1 PRO 314 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1lywH1 PRO 314 HD2 0.02 0.11 0.30 -0.04 3.68 4.07 1lywH1 PRO 314 HD3 0.01 0.09 0.19 -0.04 3.65 3.90 1lywH1 SER 315 H 0.04 0.21 -0.07 -0.55 8.46 8.09 1lywH1 SER 315 HA 0.07 0.10 0.57 -0.75 4.49 4.47 1lywH1 SER 315 HB2 0.21 -0.06 -0.01 -0.04 3.95 4.06 1lywH1 SER 315 HB3 0.11 -0.01 0.02 -0.04 3.93 4.00 1lywH1 GLY 316 H 0.02 0.02 -0.14 -0.55 8.43 7.78 1lywH1 GLY 316 HA2 -0.01 -0.00 0.46 -0.51 4.01 3.94 1lywH1 GLY 316 HA3 -0.01 0.32 -0.11 -0.51 4.01 3.70 1lywH1 PRO 317 HA -0.04 0.06 0.43 -0.51 4.44 4.38 1lywH1 PRO 317 HB2 -0.04 -0.01 0.01 -0.04 2.28 2.20 1lywH1 PRO 317 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 1lywH1 PRO 317 HG2 0.03 0.02 0.14 -0.04 2.03 2.18 1lywH1 PRO 317 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1lywH1 PRO 317 HD2 0.01 0.15 0.47 -0.04 3.68 4.27 1lywH1 PRO 317 HD3 -0.00 0.04 -0.02 -0.04 3.65 3.63 1lywH1 LEU 318 H -0.07 0.14 0.21 -0.55 8.37 8.10 1lywH1 LEU 318 HA 0.07 0.26 0.77 -0.75 4.35 4.70 1lywH1 LEU 318 HB2 -0.07 -0.11 -0.08 -0.04 1.64 1.34 1lywH1 LEU 318 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1lywH1 LEU 318 HG -0.02 0.15 -0.17 -0.04 1.64 1.57 1lywH1 LEU 318 HD13 -0.12 -0.05 -0.12 -0.04 0.93 0.60 1lywH1 LEU 318 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 1lywH1 TRP 319 H 0.26 0.55 0.40 -0.55 7.97 8.64 1lywH1 TRP 319 HE1 -0.05 -0.03 -0.04 -0.04 10.20 10.04 1lywH1 TRP 319 HA -0.05 0.14 0.81 -0.75 4.62 4.76 1lywH1 TRP 319 HB2 -0.08 0.05 0.19 -0.04 3.23 3.35 1lywH1 TRP 319 HB3 -0.08 0.03 0.03 -0.04 3.23 3.18 1lywH1 TRP 319 HD1 -0.07 0.11 -0.07 -0.04 7.22 7.15 1lywH1 TRP 319 HE3 -0.02 0.12 -0.05 -0.04 7.59 7.60 1lywH1 TRP 319 HZ2 -0.03 -0.11 -0.03 -0.04 7.44 7.23 1lywH1 TRP 319 HZ3 0.17 0.04 -0.16 -0.04 7.13 7.14 1lywH1 TRP 319 HH2 -0.02 -0.01 -0.14 -0.04 7.19 6.98 1lywH1 ILE 320 H 0.04 0.55 0.19 -0.55 8.25 8.47 1lywH1 ILE 320 HA 0.03 0.21 1.08 -0.75 4.18 4.74 1lywH1 ILE 320 HB -0.04 -0.17 0.12 -0.04 1.89 1.77 1lywH1 ILE 320 HG12 -0.09 0.05 -0.15 -0.04 1.49 1.27 1lywH1 ILE 320 HG13 -0.08 0.00 -0.34 -0.04 1.21 0.75 1lywH1 ILE 320 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.67 1lywH1 ILE 320 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 1lywH1 LEU 321 H 0.05 0.57 0.20 -0.55 8.37 8.64 1lywH1 LEU 321 HA -0.00 0.12 0.94 -0.75 4.35 4.66 1lywH1 LEU 321 HB2 0.04 0.13 0.26 -0.04 1.64 2.03 1lywH1 LEU 321 HB3 0.10 0.00 0.17 -0.04 1.64 1.87 1lywH1 LEU 321 HG -0.37 0.04 -0.03 -0.04 1.64 1.24 1lywH1 LEU 321 HD13 -0.09 -0.00 -0.22 -0.04 0.93 0.57 1lywH1 LEU 321 HD23 -0.49 -0.00 -0.12 -0.04 0.89 0.23 1lywH1 GLY 322 H -0.01 0.37 0.23 -0.55 8.43 8.48 1lywH1 GLY 322 HA2 0.02 0.24 0.65 -0.51 4.01 4.41 1lywH1 GLY 322 HA3 -0.01 0.14 0.09 -0.51 4.01 3.73 1lywH1 ASP 323 H -0.02 0.74 0.45 -0.55 8.40 9.03 1lywH1 ASP 323 HA -0.01 -0.08 0.36 -0.75 4.63 4.14 1lywH1 ASP 323 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 1lywH1 ASP 323 HB3 -0.05 0.03 0.14 -0.04 2.70 2.77 1lywH1 VAL 324 H -0.00 0.25 -0.50 -0.55 8.24 7.43 1lywH1 VAL 324 HA 0.01 0.17 0.39 -0.75 4.13 3.94 1lywH1 VAL 324 HB -0.05 -0.06 0.01 -0.04 2.12 1.98 1lywH1 VAL 324 HG13 0.04 0.03 -0.21 -0.04 0.97 0.78 1lywH1 VAL 324 HG23 -0.00 0.07 0.07 -0.04 0.95 1.05 1lywH1 PHE 325 H 0.14 0.31 -0.24 -0.55 8.34 7.99 1lywH1 PHE 325 HA 0.04 0.16 0.51 -0.75 4.62 4.58 1lywH1 PHE 325 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.04 1lywH1 PHE 325 HB3 -0.04 0.04 0.07 -0.04 3.06 3.09 1lywH1 PHE 325 HD2 0.02 0.04 -0.08 -0.04 7.28 7.21 1lywH1 PHE 325 HE2 -0.53 -0.02 -0.09 -0.04 7.38 6.70 1lywH1 PHE 325 HZ -2.16 -0.02 -0.12 -0.04 7.32 4.98 1lywH1 ILE 326 H 0.12 0.42 0.01 -0.55 8.25 8.25 1lywH1 ILE 326 HA -0.19 0.07 0.39 -0.75 4.18 3.69 1lywH1 ILE 326 HB -0.01 -0.05 -0.04 -0.04 1.89 1.74 1lywH1 ILE 326 HG12 0.22 -0.06 -0.02 -0.04 1.49 1.60 1lywH1 ILE 326 HG13 0.20 0.25 -0.12 -0.04 1.21 1.50 1lywH1 ILE 326 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.75 1lywH1 ILE 326 HD13 0.09 -0.03 -0.24 -0.04 0.88 0.65 1lywH1 GLY 327 H -0.07 0.52 -0.15 -0.55 8.43 8.19 1lywH1 GLY 327 HA2 -0.09 -0.06 0.28 -0.51 4.01 3.63 1lywH1 GLY 327 HA3 -0.08 0.08 0.33 -0.51 4.01 3.82 1lywH1 ARG 328 H -0.23 0.22 -0.87 -0.55 8.46 7.02 1lywH1 ARG 328 HA -0.23 0.19 0.98 -0.75 4.34 4.53 1lywH1 ARG 328 HB2 -0.22 0.02 -0.04 -0.04 1.90 1.62 1lywH1 ARG 328 HB3 -0.46 0.15 0.09 -0.04 1.80 1.53 1lywH1 ARG 328 HG2 -0.76 -0.07 0.02 -0.04 1.67 0.82 1lywH1 ARG 328 HG3 -0.28 -0.05 0.11 -0.04 1.67 1.41 1lywH1 ARG 328 HD2 -0.17 -0.06 0.09 -0.04 3.22 3.05 1lywH1 ARG 328 HD3 -0.59 0.07 0.05 -0.04 3.22 2.70 1lywH1 TYR 329 H -0.24 0.26 0.13 -0.55 8.29 7.89 1lywH1 TYR 329 HA 0.02 0.20 1.13 -0.75 4.56 5.16 1lywH1 TYR 329 HB2 -0.52 -0.00 0.11 -0.04 3.06 2.60 1lywH1 TYR 329 HB3 -0.02 -0.11 0.02 -0.04 2.98 2.83 1lywH1 TYR 329 HD2 -0.53 0.12 -0.07 -0.04 7.15 6.63 1lywH1 TYR 329 HE2 0.13 0.02 -0.04 -0.04 6.85 6.92 1lywH1 TYR 330 H 0.30 0.40 0.17 -0.55 8.29 8.62 1lywH1 TYR 330 HA 0.07 0.12 0.50 -0.75 4.56 4.49 1lywH1 TYR 330 HB2 0.19 0.06 -0.05 -0.04 3.06 3.22 1lywH1 TYR 330 HB3 -0.02 -0.11 0.05 -0.04 2.98 2.85 1lywH1 TYR 330 HD2 -0.31 0.07 -0.10 -0.04 7.15 6.77 1lywH1 TYR 330 HE2 -0.36 -0.03 -0.24 -0.04 6.85 6.19 1lywH1 THR 331 H -0.04 0.32 0.43 -0.55 8.28 8.43 1lywH1 THR 331 HA -0.47 0.31 1.07 -0.75 4.39 4.55 1lywH1 THR 331 HB 0.01 -0.14 0.21 -0.04 4.32 4.36 1lywH1 THR 331 HG23 -0.67 -0.02 -0.02 -0.04 1.22 0.48 1lywH1 VAL 332 H -0.78 0.55 0.32 -0.55 8.24 7.78 1lywH1 VAL 332 HA -0.47 0.21 1.09 -0.75 4.13 4.21 1lywH1 VAL 332 HB -0.51 -0.05 0.04 -0.04 2.12 1.56 1lywH1 VAL 332 HG13 -0.18 0.02 -0.20 -0.04 0.97 0.57 1lywH1 VAL 332 HG23 -0.64 0.02 -0.21 -0.04 0.95 0.07 1lywH1 PHE 333 H -0.49 0.72 0.32 -0.55 8.34 8.33 1lywH1 PHE 333 HA -0.84 0.17 0.96 -0.75 4.62 4.15 1lywH1 PHE 333 HB2 -2.36 -0.05 0.15 -0.04 3.15 0.85 1lywH1 PHE 333 HB3 -2.44 0.00 0.01 -0.04 3.06 0.59 1lywH1 PHE 333 HD2 -1.41 -0.00 -0.10 -0.04 7.28 5.73 1lywH1 PHE 333 HE2 -0.15 0.02 -0.03 -0.04 7.38 7.18 1lywH1 PHE 333 HZ -0.20 -0.05 -0.10 -0.04 7.32 6.94 1lywH1 ASP 334 H -0.21 0.67 0.25 -0.55 8.40 8.56 1lywH1 ASP 334 HA -0.04 0.11 0.91 -0.75 4.63 4.85 1lywH1 ASP 334 HB2 -0.03 0.05 -0.10 -0.04 2.71 2.59 1lywH1 ASP 334 HB3 0.03 0.12 0.15 -0.04 2.70 2.96 1lywH1 ARG 335 H 0.20 0.56 0.32 -0.55 8.46 8.99 1lywH1 ARG 335 HA 0.39 0.06 0.61 -0.75 4.34 4.65 1lywH1 ARG 335 HB2 0.42 0.21 0.10 -0.04 1.90 2.59 1lywH1 ARG 335 HB3 0.23 0.02 0.07 -0.04 1.80 2.08 1lywH1 ARG 335 HG2 0.64 -0.04 -0.11 -0.04 1.67 2.12 1lywH1 ARG 335 HG3 0.54 0.00 -0.10 -0.04 1.67 2.07 1lywH1 ARG 335 HD2 -0.25 -0.03 -0.04 -0.04 3.22 2.86 1lywH1 ARG 335 HD3 -0.27 0.00 -0.12 -0.04 3.22 2.78 1lywH1 ASP 336 H 0.14 0.12 -0.15 -0.55 8.40 7.96 1lywH1 ASP 336 HA 0.09 0.20 0.66 -0.75 4.63 4.82 1lywH1 ASP 336 HB2 0.06 -0.06 -0.01 -0.04 2.71 2.67 1lywH1 ASP 336 HB3 0.04 0.06 -0.07 -0.04 2.70 2.69 1lywH1 ASN 337 H 0.09 0.06 -0.34 -0.55 8.53 7.80 1lywH1 ASN 337 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 1lywH1 ASN 337 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1lywH1 ASN 337 HA 0.03 0.23 0.67 -0.75 4.76 4.94 1lywH1 ASN 337 HB2 -0.05 -0.04 -0.11 -0.04 2.88 2.64 1lywH1 ASN 337 HB3 -0.03 0.03 0.07 -0.04 2.79 2.82 1lywH1 ASN 338 H 0.15 0.02 -0.32 -0.55 8.53 7.84 1lywH1 ASN 338 HD21 0.13 0.03 -0.01 -0.04 7.03 7.14 1lywH1 ASN 338 HD22 0.08 0.01 -0.08 -0.04 7.74 7.70 1lywH1 ASN 338 HA 0.35 0.08 0.48 -0.75 4.76 4.92 1lywH1 ASN 338 HB2 0.10 0.05 -0.09 -0.04 2.88 2.90 1lywH1 ASN 338 HB3 0.12 -0.05 0.14 -0.04 2.79 2.97 1lywH1 ARG 339 H 0.30 0.43 0.21 -0.55 8.46 8.85 1lywH1 ARG 339 HA 0.18 0.13 0.77 -0.75 4.34 4.67 1lywH1 ARG 339 HB2 0.15 -0.06 -0.10 -0.04 1.90 1.85 1lywH1 ARG 339 HB3 0.08 0.24 -0.23 -0.04 1.80 1.85 1lywH1 ARG 339 HG2 0.01 -0.13 -0.26 -0.04 1.67 1.24 1lywH1 ARG 339 HG3 0.14 -0.05 -0.31 -0.04 1.67 1.41 1lywH1 ARG 339 HD2 -0.21 -0.03 -0.16 -0.04 3.22 2.78 1lywH1 ARG 339 HD3 -0.14 0.12 -0.14 -0.04 3.22 3.02 1lywH1 VAL 340 H 0.06 0.68 0.36 -0.55 8.24 8.79 1lywH1 VAL 340 HA -0.47 0.26 1.06 -0.75 4.13 4.23 1lywH1 VAL 340 HB -0.19 -0.03 0.05 -0.04 2.12 1.91 1lywH1 VAL 340 HG13 -1.04 0.05 0.05 -0.04 0.97 -0.02 1lywH1 VAL 340 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.84 1lywH1 GLY 341 H -0.84 0.51 0.40 -0.55 8.43 7.95 1lywH1 GLY 341 HA2 -0.65 0.37 1.09 -0.51 4.01 4.31 1lywH1 GLY 341 HA3 -0.97 -0.05 0.29 -0.51 4.01 2.77 1lywH1 PHE 342 H -0.26 0.39 0.35 -0.55 8.34 8.26 1lywH1 PHE 342 HA -0.22 0.47 0.93 -0.75 4.62 5.04 1lywH1 PHE 342 HB2 -0.13 -0.04 -0.02 -0.04 3.15 2.92 1lywH1 PHE 342 HB3 -0.24 0.03 0.01 -0.04 3.06 2.82 1lywH1 PHE 342 HD2 -0.25 0.06 -0.15 -0.04 7.28 6.90 1lywH1 PHE 342 HE2 -0.07 -0.04 -0.15 -0.04 7.38 7.09 1lywH1 PHE 342 HZ -0.04 -0.07 -0.13 -0.04 7.32 7.04 1lywH1 ALA 343 H 0.23 0.33 0.20 -0.55 8.40 8.61 1lywH1 ALA 343 HA 0.20 0.21 0.82 -0.75 4.34 4.81 1lywH1 ALA 343 HB3 0.14 0.00 -0.11 -0.04 1.41 1.40 1lywH1 GLU 344 H 0.26 0.26 0.26 -0.55 8.60 8.84 1lywH1 GLU 344 HA 0.33 0.10 0.69 -0.75 4.29 4.65 1lywH1 GLU 344 HB2 0.19 -0.03 0.20 -0.04 2.09 2.42 1lywH1 GLU 344 HB3 0.16 -0.01 0.24 -0.04 1.99 2.35 1lywH1 GLU 344 HG2 0.10 0.21 -0.02 -0.04 2.34 2.59 1lywH1 GLU 344 HG3 0.14 -0.01 0.12 -0.04 2.34 2.54 1lywH1 ALA 345 H 0.10 0.32 0.40 -0.55 8.40 8.68 1lywH1 ALA 345 HA 0.26 0.02 0.69 -0.75 4.34 4.56 1lywH1 ALA 345 HB3 0.15 0.01 0.09 -0.04 1.41 1.62 1lywH1 ALA 346 H 0.23 0.72 0.34 -0.55 8.40 9.15 1lywH1 ALA 346 HA 0.07 0.07 0.27 -0.75 4.34 4.00 1lywH1 ALA 346 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33