============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 8 1.040 53.809 56.300 54.196 -99.200 -91.000 TRP6 8 1.020 55.095 57.123 56.014 -99.200 -91.000 HIS 12 0.900 62.775 57.222 47.352 -99.200 -91.000 TYR 15 0.840 63.472 48.690 53.204 -99.200 -91.000 TYR 20 0.840 69.427 42.668 59.449 -99.200 -91.000 HIS 31 0.900 64.249 36.858 49.094 -99.200 -91.000 PHE 37 1.000 59.021 48.155 52.584 -99.200 -91.000 TRP 40 1.040 52.473 45.817 50.395 -99.200 -91.000 TRP6 40 1.020 50.130 45.470 50.411 -99.200 -91.000 PHE 48 1.000 57.899 51.006 49.687 -99.200 -91.000 PHE 62 1.000 62.904 40.787 62.856 -99.200 -91.000 HIS 67 0.900 57.893 46.614 71.705 -99.200 -91.000 PHE 73 1.000 55.623 42.632 69.566 -99.200 -91.000 HIS 82 0.900 53.275 46.092 67.767 -99.200 -91.000 PHE 84 1.000 53.120 51.524 66.305 -99.200 -91.000 HIS 95 0.900 57.693 48.405 66.994 -99.200 -91.000 PHE 96 1.000 58.067 42.070 61.256 -99.200 -91.000 TRP 102 1.040 60.057 36.160 63.597 -99.200 -91.000 TRP6 102 1.020 57.882 36.583 62.769 -99.200 -91.000 PHE 106 1.000 55.586 25.968 51.976 -99.200 -91.000 TYR 109 0.840 53.551 31.896 64.337 -99.200 -91.000 HIS 112 0.900 57.492 37.700 51.212 -99.200 -91.000 HIS 117 0.900 48.299 41.766 58.536 -99.200 -91.000 HIS 121 0.900 47.799 46.803 59.665 -99.200 -91.000 HIS 127 0.900 43.908 43.871 61.216 -99.200 -91.000 TYR 136 0.840 40.906 36.621 57.830 -99.200 -91.000 TYR 139 0.840 51.420 32.511 59.788 -99.200 -91.000 PHE 141 1.000 53.757 30.301 53.873 -99.200 -91.000 TYR 159 0.840 49.802 55.289 49.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cgfB1 LEU 102 HA -0.02 -0.09 0.20 -0.75 4.35 3.69 1cgfB1 LEU 102 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.59 1cgfB1 LEU 102 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1cgfB1 LEU 102 HG -0.02 0.00 -0.04 -0.04 1.64 1.54 1cgfB1 LEU 102 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1cgfB1 LEU 102 HD23 -0.02 0.01 -0.43 -0.04 0.89 0.40 1cgfB1 THR 103 H -0.02 0.14 0.09 -0.55 8.28 7.94 1cgfB1 THR 103 HA -0.03 0.20 0.87 -0.75 4.39 4.67 1cgfB1 THR 103 HB -0.02 -0.05 0.03 -0.04 4.32 4.24 1cgfB1 THR 103 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 1cgfB1 GLU 104 H -0.04 0.22 0.07 -0.55 8.60 8.30 1cgfB1 GLU 104 HA -0.04 0.16 0.95 -0.75 4.29 4.61 1cgfB1 GLU 104 HB2 -0.04 -0.01 -0.10 -0.04 2.09 1.90 1cgfB1 GLU 104 HB3 -0.06 0.03 -0.13 -0.04 1.99 1.79 1cgfB1 GLU 104 HG2 -0.06 0.08 -0.08 -0.04 2.34 2.24 1cgfB1 GLU 104 HG3 -0.06 -0.08 -0.01 -0.04 2.34 2.14 1cgfB1 GLY 105 H -0.04 0.14 0.10 -0.55 8.43 8.09 1cgfB1 GLY 105 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 1cgfB1 GLY 105 HA3 -0.05 0.03 0.35 -0.51 4.01 3.83 1cgfB1 ASN 106 H -0.07 0.19 -0.08 -0.55 8.53 8.01 1cgfB1 ASN 106 HD21 -0.09 0.02 -0.08 -0.04 7.03 6.84 1cgfB1 ASN 106 HD22 -0.07 -0.25 -0.21 -0.04 7.74 7.17 1cgfB1 ASN 106 HA -0.07 0.13 0.48 -0.75 4.76 4.54 1cgfB1 ASN 106 HB2 -0.08 0.08 0.16 -0.04 2.88 2.99 1cgfB1 ASN 106 HB3 -0.06 0.04 -0.06 -0.04 2.79 2.67 1cgfB1 PRO 107 HA -0.15 -0.05 0.47 -0.51 4.44 4.20 1cgfB1 PRO 107 HB2 -0.22 0.08 -0.00 -0.04 2.28 2.10 1cgfB1 PRO 107 HB3 -0.15 0.01 0.12 -0.04 2.02 1.95 1cgfB1 PRO 107 HG2 -0.12 0.10 0.16 -0.04 2.03 2.13 1cgfB1 PRO 107 HG3 -0.11 -0.01 0.11 -0.04 2.03 1.97 1cgfB1 PRO 107 HD2 -0.09 0.11 0.29 -0.04 3.68 3.94 1cgfB1 PRO 107 HD3 -0.09 0.10 0.16 -0.04 3.65 3.77 1cgfB1 ARG 108 H -0.20 0.21 0.22 -0.55 8.46 8.14 1cgfB1 ARG 108 HA -0.13 0.23 0.53 -0.75 4.34 4.21 1cgfB1 ARG 108 HB2 -0.09 0.06 0.07 -0.04 1.90 1.90 1cgfB1 ARG 108 HB3 -0.23 0.14 -0.05 -0.04 1.80 1.62 1cgfB1 ARG 108 HG2 -0.12 0.06 -0.06 -0.04 1.67 1.52 1cgfB1 ARG 108 HG3 -0.08 -0.16 -0.01 -0.04 1.67 1.37 1cgfB1 ARG 108 HD2 -0.02 -0.11 -0.10 -0.04 3.22 2.94 1cgfB1 ARG 108 HD3 0.05 0.03 -0.45 -0.04 3.22 2.81 1cgfB1 TRP 109 H 0.38 0.27 0.14 -0.55 7.97 8.21 1cgfB1 TRP 109 HE1 0.08 0.57 0.22 -0.04 10.20 11.02 1cgfB1 TRP 109 HA 0.06 0.00 0.76 -0.75 4.62 4.69 1cgfB1 TRP 109 HB2 0.09 0.12 0.19 -0.04 3.23 3.59 1cgfB1 TRP 109 HB3 0.03 -0.08 0.09 -0.04 3.23 3.23 1cgfB1 TRP 109 HD1 0.12 0.04 0.10 -0.04 7.22 7.44 1cgfB1 TRP 109 HE3 0.02 -0.09 0.06 -0.04 7.59 7.54 1cgfB1 TRP 109 HZ2 0.06 0.10 0.00 -0.04 7.44 7.57 1cgfB1 TRP 109 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 1cgfB1 TRP 109 HH2 0.03 0.37 -0.03 -0.04 7.19 7.52 1cgfB1 GLU 110 H 0.22 0.14 0.16 -0.55 8.60 8.57 1cgfB1 GLU 110 HA 0.12 0.15 0.44 -0.75 4.29 4.25 1cgfB1 GLU 110 HB2 0.10 -0.04 0.06 -0.04 2.09 2.17 1cgfB1 GLU 110 HB3 0.07 -0.01 0.12 -0.04 1.99 2.12 1cgfB1 GLU 110 HG2 0.06 0.03 0.10 -0.04 2.34 2.49 1cgfB1 GLU 110 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 1cgfB1 GLN 111 H 0.25 0.02 -0.34 -0.55 8.47 7.85 1cgfB1 GLN 111 HE21 0.08 -0.01 0.01 -0.04 6.97 7.01 1cgfB1 GLN 111 HE22 -0.05 0.06 0.04 -0.04 7.69 7.69 1cgfB1 GLN 111 HA 0.07 0.17 0.82 -0.75 4.36 4.66 1cgfB1 GLN 111 HB2 0.02 -0.05 0.10 -0.04 2.15 2.18 1cgfB1 GLN 111 HB3 0.07 -0.02 -0.02 -0.04 2.02 2.01 1cgfB1 GLN 111 HG2 -0.02 0.00 -0.20 -0.04 2.40 2.14 1cgfB1 GLN 111 HG3 -0.08 0.29 -0.04 -0.04 2.39 2.52 1cgfB1 THR 112 H 0.01 0.12 0.13 -0.55 8.28 7.99 1cgfB1 THR 112 HA -0.10 0.26 0.74 -0.75 4.39 4.53 1cgfB1 THR 112 HB -0.07 0.21 0.13 -0.04 4.32 4.55 1cgfB1 THR 112 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 1cgfB1 HIS 113 H -0.04 0.05 -0.10 -0.55 8.41 7.77 1cgfB1 HIS 113 HA -0.31 0.36 1.03 -0.75 4.63 4.95 1cgfB1 HIS 113 HB2 -0.13 0.01 0.01 -0.04 3.26 3.11 1cgfB1 HIS 113 HB3 -0.12 -0.07 0.13 -0.04 3.20 3.10 1cgfB1 HIS 113 HD2 -0.17 -0.01 -0.25 -0.04 6.97 6.50 1cgfB1 HIS 113 HE1 -0.07 -0.04 -0.13 -0.04 7.75 7.46 1cgfB1 LEU 114 H -0.70 0.70 0.25 -0.55 8.37 8.07 1cgfB1 LEU 114 HA -0.47 0.11 0.90 -0.75 4.35 4.14 1cgfB1 LEU 114 HB2 -0.55 -0.00 0.02 -0.04 1.64 1.07 1cgfB1 LEU 114 HB3 -0.57 0.01 -0.00 -0.04 1.64 1.03 1cgfB1 LEU 114 HG -1.09 0.07 -0.07 -0.04 1.64 0.52 1cgfB1 LEU 114 HD13 -0.77 0.01 -0.14 -0.04 0.93 -0.01 1cgfB1 LEU 114 HD23 -0.60 -0.02 -0.26 -0.04 0.89 -0.04 1cgfB1 ARG 115 H -0.32 0.13 0.21 -0.55 8.46 7.93 1cgfB1 ARG 115 HA -0.23 0.27 1.01 -0.75 4.34 4.64 1cgfB1 ARG 115 HB2 -0.16 -0.07 0.18 -0.04 1.90 1.81 1cgfB1 ARG 115 HB3 -0.12 0.09 0.10 -0.04 1.80 1.83 1cgfB1 ARG 115 HG2 -0.13 0.04 -0.02 -0.04 1.67 1.52 1cgfB1 ARG 115 HG3 -0.30 -0.02 -0.16 -0.04 1.67 1.15 1cgfB1 ARG 115 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.07 1cgfB1 ARG 115 HD3 -0.09 -0.03 -0.04 -0.04 3.22 3.02 1cgfB1 TYR 116 H -0.17 0.65 0.39 -0.55 8.29 8.61 1cgfB1 TYR 116 HA -0.05 0.21 0.99 -0.75 4.56 4.95 1cgfB1 TYR 116 HB2 0.11 0.13 0.09 -0.04 3.06 3.35 1cgfB1 TYR 116 HB3 -0.20 0.01 -0.09 -0.04 2.98 2.66 1cgfB1 TYR 116 HD2 -0.11 0.01 -0.24 -0.04 7.15 6.77 1cgfB1 TYR 116 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.66 1cgfB1 ARG 117 H 0.20 0.67 0.22 -0.55 8.46 9.01 1cgfB1 ARG 117 HA -0.03 0.18 0.94 -0.75 4.34 4.67 1cgfB1 ARG 117 HB2 -0.01 0.04 -0.42 -0.04 1.90 1.46 1cgfB1 ARG 117 HB3 0.05 0.00 -0.14 -0.04 1.80 1.67 1cgfB1 ARG 117 HG2 0.04 0.02 -0.22 -0.04 1.67 1.47 1cgfB1 ARG 117 HG3 0.05 -0.06 -0.66 -0.04 1.67 0.96 1cgfB1 ARG 117 HD2 0.04 0.09 -0.12 -0.04 3.22 3.19 1cgfB1 ARG 117 HD3 0.00 -0.06 -0.50 -0.04 3.22 2.62 1cgfB1 ILE 118 H 0.06 0.21 0.10 -0.55 8.25 8.07 1cgfB1 ILE 118 HA 0.05 0.15 0.81 -0.75 4.18 4.44 1cgfB1 ILE 118 HB -0.09 -0.02 0.14 -0.04 1.89 1.88 1cgfB1 ILE 118 HG12 0.15 0.04 -0.07 -0.04 1.49 1.58 1cgfB1 ILE 118 HG13 0.22 -0.03 -0.01 -0.04 1.21 1.35 1cgfB1 ILE 118 HG23 -0.42 -0.01 -0.12 -0.04 0.93 0.34 1cgfB1 ILE 118 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 1cgfB1 GLU 119 H 0.05 0.51 0.34 -0.55 8.60 8.95 1cgfB1 GLU 119 HA 0.07 0.04 0.46 -0.75 4.29 4.11 1cgfB1 GLU 119 HB2 0.07 0.01 0.10 -0.04 2.09 2.23 1cgfB1 GLU 119 HB3 0.07 -0.03 -0.01 -0.04 1.99 1.98 1cgfB1 GLU 119 HG2 0.06 0.00 -0.03 -0.04 2.34 2.34 1cgfB1 GLU 119 HG3 0.08 -0.01 0.02 -0.04 2.34 2.39 1cgfB1 ASN 120 H 0.05 0.28 0.06 -0.55 8.53 8.37 1cgfB1 ASN 120 HD21 0.15 0.25 0.06 -0.04 7.03 7.44 1cgfB1 ASN 120 HD22 0.12 0.01 -0.01 -0.04 7.74 7.82 1cgfB1 ASN 120 HA 0.22 0.11 0.47 -0.75 4.76 4.82 1cgfB1 ASN 120 HB2 0.15 -0.01 0.15 -0.04 2.88 3.12 1cgfB1 ASN 120 HB3 0.12 0.13 -0.07 -0.04 2.79 2.92 1cgfB1 TYR 121 H 0.35 0.17 0.14 -0.55 8.29 8.40 1cgfB1 TYR 121 HA 0.00 0.15 0.84 -0.75 4.56 4.80 1cgfB1 TYR 121 HB2 -0.02 0.01 0.05 -0.04 3.06 3.06 1cgfB1 TYR 121 HB3 -0.10 0.08 0.02 -0.04 2.98 2.94 1cgfB1 TYR 121 HD2 0.02 -0.03 -0.00 -0.04 7.15 7.09 1cgfB1 TYR 121 HE2 0.05 0.05 -0.04 -0.04 6.85 6.88 1cgfB1 THR 122 H -0.62 0.09 0.15 -0.55 8.28 7.34 1cgfB1 THR 122 HA -0.25 0.21 0.64 -0.75 4.39 4.24 1cgfB1 THR 122 HB -1.32 0.06 0.09 -0.04 4.32 3.10 1cgfB1 THR 122 HG23 -0.66 -0.02 0.04 -0.04 1.22 0.54 1cgfB1 PRO 123 HA -0.02 0.17 0.60 -0.51 4.44 4.69 1cgfB1 PRO 123 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 1cgfB1 PRO 123 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1cgfB1 PRO 123 HG2 0.01 0.04 0.08 -0.04 2.03 2.13 1cgfB1 PRO 123 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1cgfB1 PRO 123 HD2 -0.01 0.09 0.29 -0.04 3.68 4.00 1cgfB1 PRO 123 HD3 -0.00 0.26 0.20 -0.04 3.65 4.06 1cgfB1 ASP 124 H -0.01 0.09 -0.18 -0.55 8.40 7.76 1cgfB1 ASP 124 HA 0.01 0.08 0.38 -0.75 4.63 4.34 1cgfB1 ASP 124 HB2 0.11 0.01 0.02 -0.04 2.71 2.81 1cgfB1 ASP 124 HB3 0.03 0.05 0.18 -0.04 2.70 2.91 1cgfB1 LEU 125 H -0.03 0.21 -0.62 -0.55 8.37 7.38 1cgfB1 LEU 125 HA 0.01 0.22 0.86 -0.75 4.35 4.68 1cgfB1 LEU 125 HB2 -0.00 -0.08 -0.22 -0.04 1.64 1.30 1cgfB1 LEU 125 HB3 -0.01 -0.01 -0.18 -0.04 1.64 1.40 1cgfB1 LEU 125 HG 0.03 -0.06 -0.08 -0.04 1.64 1.49 1cgfB1 LEU 125 HD13 0.05 0.06 -0.15 -0.04 0.93 0.85 1cgfB1 LEU 125 HD23 0.06 -0.02 -0.32 -0.04 0.89 0.56 1cgfB1 PRO 126 HA -0.02 0.13 0.59 -0.51 4.44 4.63 1cgfB1 PRO 126 HB2 0.00 -0.15 0.12 -0.04 2.28 2.22 1cgfB1 PRO 126 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 1cgfB1 PRO 126 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 1cgfB1 PRO 126 HG3 -0.01 0.12 0.05 -0.04 2.03 2.16 1cgfB1 PRO 126 HD2 0.01 0.03 0.20 -0.04 3.68 3.89 1cgfB1 PRO 126 HD3 0.00 0.27 0.14 -0.04 3.65 4.02 1cgfB1 ARG 127 H -0.05 0.21 0.19 -0.55 8.46 8.26 1cgfB1 ARG 127 HA 0.01 0.12 0.32 -0.75 4.34 4.03 1cgfB1 ARG 127 HB2 -0.20 0.09 0.17 -0.04 1.90 1.91 1cgfB1 ARG 127 HB3 -0.14 -0.02 0.12 -0.04 1.80 1.73 1cgfB1 ARG 127 HG2 -0.38 -0.05 -0.06 -0.04 1.67 1.14 1cgfB1 ARG 127 HG3 -1.17 0.03 0.06 -0.04 1.67 0.55 1cgfB1 ARG 127 HD2 -0.29 0.03 0.02 -0.04 3.22 2.94 1cgfB1 ARG 127 HD3 -0.20 -0.01 -0.03 -0.04 3.22 2.94 1cgfB1 ALA 128 H -0.01 0.07 -0.40 -0.55 8.40 7.51 1cgfB1 ALA 128 HA 0.06 0.11 0.41 -0.75 4.34 4.16 1cgfB1 ALA 128 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 1cgfB1 ASP 129 H 0.04 0.24 -0.13 -0.55 8.40 7.99 1cgfB1 ASP 129 HA 0.09 0.08 0.47 -0.75 4.63 4.51 1cgfB1 ASP 129 HB2 0.04 0.15 0.06 -0.04 2.71 2.92 1cgfB1 ASP 129 HB3 0.06 -0.01 0.02 -0.04 2.70 2.73 1cgfB1 VAL 130 H 0.09 0.32 -0.49 -0.55 8.24 7.61 1cgfB1 VAL 130 HA 0.03 0.04 0.42 -0.75 4.13 3.86 1cgfB1 VAL 130 HB 0.30 0.18 0.09 -0.04 2.12 2.64 1cgfB1 VAL 130 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1cgfB1 VAL 130 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1cgfB1 ASP 131 H 0.21 0.48 0.01 -0.55 8.40 8.54 1cgfB1 ASP 131 HA 0.20 0.05 0.40 -0.75 4.63 4.53 1cgfB1 ASP 131 HB2 0.16 0.05 0.18 -0.04 2.71 3.06 1cgfB1 ASP 131 HB3 0.17 -0.01 -0.01 -0.04 2.70 2.81 1cgfB1 HIS 132 H 0.19 0.55 -0.25 -0.55 8.41 8.35 1cgfB1 HIS 132 HA 0.05 0.02 0.46 -0.75 4.63 4.40 1cgfB1 HIS 132 HB2 0.03 0.06 0.11 -0.04 3.26 3.42 1cgfB1 HIS 132 HB3 0.01 0.05 0.14 -0.04 3.20 3.36 1cgfB1 HIS 132 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 1cgfB1 HIS 132 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.61 1cgfB1 ALA 133 H 0.07 0.55 -0.18 -0.55 8.40 8.29 1cgfB1 ALA 133 HA -0.08 0.00 0.42 -0.75 4.34 3.93 1cgfB1 ALA 133 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 1cgfB1 ILE 134 H -0.01 0.49 -0.24 -0.55 8.25 7.93 1cgfB1 ILE 134 HA -0.16 0.06 0.34 -0.75 4.18 3.67 1cgfB1 ILE 134 HB 0.06 0.07 0.09 -0.04 1.89 2.07 1cgfB1 ILE 134 HG12 -0.07 0.12 0.03 -0.04 1.49 1.53 1cgfB1 ILE 134 HG13 -0.03 -0.03 -0.06 -0.04 1.21 1.06 1cgfB1 ILE 134 HG23 -0.15 -0.00 -0.20 -0.04 0.93 0.54 1cgfB1 ILE 134 HD13 -0.24 -0.01 -0.10 -0.04 0.88 0.49 1cgfB1 GLU 135 H 0.04 0.58 -0.06 -0.55 8.60 8.62 1cgfB1 GLU 135 HA 0.16 0.03 0.45 -0.75 4.29 4.18 1cgfB1 GLU 135 HB2 0.21 -0.02 0.09 -0.04 2.09 2.33 1cgfB1 GLU 135 HB3 0.08 0.18 0.21 -0.04 1.99 2.42 1cgfB1 GLU 135 HG2 0.03 0.02 -0.14 -0.04 2.34 2.20 1cgfB1 GLU 135 HG3 0.11 -0.05 -0.15 -0.04 2.34 2.20 1cgfB1 LYS 136 H -0.15 0.59 -0.10 -0.55 8.42 8.20 1cgfB1 LYS 136 HA -0.05 0.00 0.38 -0.75 4.32 3.89 1cgfB1 LYS 136 HB2 -0.51 -0.00 0.12 -0.04 1.87 1.44 1cgfB1 LYS 136 HB3 -0.42 0.12 0.09 -0.04 1.79 1.54 1cgfB1 LYS 136 HG2 -0.16 0.01 -0.08 -0.04 1.46 1.18 1cgfB1 LYS 136 HG3 -0.13 -0.03 0.08 -0.04 1.46 1.34 1cgfB1 LYS 136 HD2 -0.28 -0.01 0.01 -0.04 1.69 1.37 1cgfB1 LYS 136 HD3 -0.74 -0.02 -0.01 -0.04 1.68 0.87 1cgfB1 LYS 136 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.85 1cgfB1 LYS 136 HE3 -0.23 -0.02 0.01 -0.04 2.99 2.72 1cgfB1 ALA 137 H -0.02 0.23 -0.77 -0.55 8.40 7.30 1cgfB1 ALA 137 HA -0.04 0.03 0.49 -0.75 4.34 4.06 1cgfB1 ALA 137 HB3 -0.18 0.06 -0.03 -0.04 1.41 1.22 1cgfB1 PHE 138 H -0.14 0.42 -0.09 -0.55 8.34 7.98 1cgfB1 PHE 138 HA -0.18 0.09 0.38 -0.75 4.62 4.16 1cgfB1 PHE 138 HB2 -0.28 0.09 0.19 -0.04 3.15 3.11 1cgfB1 PHE 138 HB3 -0.51 -0.04 -0.04 -0.04 3.06 2.43 1cgfB1 PHE 138 HD2 -1.18 -0.01 -0.07 -0.04 7.28 5.98 1cgfB1 PHE 138 HE2 -0.95 0.01 -0.11 -0.04 7.38 6.29 1cgfB1 PHE 138 HZ -0.29 0.04 -0.09 -0.04 7.32 6.93 1cgfB1 GLN 139 H 0.09 0.60 -0.12 -0.55 8.47 8.50 1cgfB1 GLN 139 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 1cgfB1 GLN 139 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 1cgfB1 GLN 139 HA 0.14 0.02 0.30 -0.75 4.36 4.06 1cgfB1 GLN 139 HB2 0.07 0.02 0.07 -0.04 2.15 2.26 1cgfB1 GLN 139 HB3 0.02 0.13 0.09 -0.04 2.02 2.22 1cgfB1 GLN 139 HG2 0.02 0.00 -0.18 -0.04 2.40 2.21 1cgfB1 GLN 139 HG3 0.06 -0.01 0.02 -0.04 2.39 2.43 1cgfB1 LEU 140 H -0.06 0.37 -0.45 -0.55 8.37 7.68 1cgfB1 LEU 140 HA -0.16 -0.01 0.33 -0.75 4.35 3.75 1cgfB1 LEU 140 HB2 -0.59 0.23 0.07 -0.04 1.64 1.32 1cgfB1 LEU 140 HB3 -0.61 -0.14 0.01 -0.04 1.64 0.87 1cgfB1 LEU 140 HG -0.08 0.32 0.13 -0.04 1.64 1.98 1cgfB1 LEU 140 HD13 -0.22 -0.03 -0.12 -0.04 0.93 0.52 1cgfB1 LEU 140 HD23 -0.09 -0.04 0.04 -0.04 0.89 0.76 1cgfB1 TRP 141 H 0.04 0.43 -0.36 -0.55 7.97 7.53 1cgfB1 TRP 141 HE1 -0.14 0.07 -0.02 -0.04 10.20 10.06 1cgfB1 TRP 141 HA 0.06 0.06 0.66 -0.75 4.62 4.66 1cgfB1 TRP 141 HB2 0.11 0.10 0.07 -0.04 3.23 3.48 1cgfB1 TRP 141 HB3 0.12 -0.01 0.01 -0.04 3.23 3.32 1cgfB1 TRP 141 HD1 -0.16 0.08 -0.03 -0.04 7.22 7.07 1cgfB1 TRP 141 HE3 0.06 0.03 -0.03 -0.04 7.59 7.61 1cgfB1 TRP 141 HZ2 -0.08 0.16 -0.08 -0.04 7.44 7.40 1cgfB1 TRP 141 HZ3 0.02 0.04 -0.07 -0.04 7.13 7.08 1cgfB1 TRP 141 HH2 -0.04 -0.16 -0.04 -0.04 7.19 6.90 1cgfB1 SER 142 H 0.30 0.45 0.02 -0.55 8.46 8.68 1cgfB1 SER 142 HA 0.25 0.08 0.47 -0.75 4.49 4.54 1cgfB1 SER 142 HB2 0.20 0.28 0.16 -0.04 3.95 4.56 1cgfB1 SER 142 HB3 0.50 -0.08 -0.02 -0.04 3.93 4.29 1cgfB1 ASN 143 H 0.10 0.54 -0.20 -0.55 8.53 8.42 1cgfB1 ASN 143 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 1cgfB1 ASN 143 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 1cgfB1 ASN 143 HA 0.06 0.07 0.49 -0.75 4.76 4.63 1cgfB1 ASN 143 HB2 -0.00 0.09 0.03 -0.04 2.88 2.96 1cgfB1 ASN 143 HB3 0.01 -0.08 0.05 -0.04 2.79 2.73 1cgfB1 VAL 144 H 0.11 0.28 -0.52 -0.55 8.24 7.56 1cgfB1 VAL 144 HA 0.06 0.14 0.95 -0.75 4.13 4.53 1cgfB1 VAL 144 HB 0.08 -0.07 0.18 -0.04 2.12 2.27 1cgfB1 VAL 144 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 1cgfB1 VAL 144 HG23 0.12 0.03 0.01 -0.04 0.95 1.06 1cgfB1 THR 145 H 0.11 0.32 -0.12 -0.55 8.28 8.04 1cgfB1 THR 145 HA 0.11 0.27 0.61 -0.75 4.39 4.63 1cgfB1 THR 145 HB 0.13 0.10 0.07 -0.04 4.32 4.57 1cgfB1 THR 145 HG23 0.24 -0.00 -0.26 -0.04 1.22 1.16 1cgfB1 PRO 146 HA 0.02 0.10 0.68 -0.51 4.44 4.72 1cgfB1 PRO 146 HB2 0.02 -0.05 0.19 -0.04 2.28 2.40 1cgfB1 PRO 146 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 1cgfB1 PRO 146 HG2 0.07 -0.01 0.01 -0.04 2.03 2.05 1cgfB1 PRO 146 HG3 0.08 0.15 0.07 -0.04 2.03 2.29 1cgfB1 PRO 146 HD2 0.13 0.13 0.04 -0.04 3.68 3.94 1cgfB1 PRO 146 HD3 0.09 0.29 -0.34 -0.04 3.65 3.65 1cgfB1 LEU 147 H -0.01 0.09 -0.64 -0.55 8.37 7.27 1cgfB1 LEU 147 HA -0.22 0.29 0.68 -0.75 4.35 4.35 1cgfB1 LEU 147 HB2 -0.05 -0.02 0.00 -0.04 1.64 1.52 1cgfB1 LEU 147 HB3 -0.28 -0.06 -0.17 -0.04 1.64 1.08 1cgfB1 LEU 147 HG -0.46 -0.02 -0.05 -0.04 1.64 1.06 1cgfB1 LEU 147 HD13 -0.48 0.02 -0.01 -0.04 0.93 0.42 1cgfB1 LEU 147 HD23 -0.28 -0.00 -0.06 -0.04 0.89 0.51 1cgfB1 THR 148 H -0.34 0.76 0.48 -0.55 8.28 8.64 1cgfB1 THR 148 HA -0.07 0.13 0.88 -0.75 4.39 4.57 1cgfB1 THR 148 HB 0.07 -0.01 0.05 -0.04 4.32 4.39 1cgfB1 THR 148 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1cgfB1 PHE 149 H 0.10 0.17 0.18 -0.55 8.34 8.23 1cgfB1 PHE 149 HA -0.29 0.45 0.99 -0.75 4.62 5.02 1cgfB1 PHE 149 HB2 -0.17 -0.06 0.02 -0.04 3.15 2.89 1cgfB1 PHE 149 HB3 -0.42 -0.03 0.00 -0.04 3.06 2.58 1cgfB1 PHE 149 HD2 -0.39 -0.02 -0.15 -0.04 7.28 6.68 1cgfB1 PHE 149 HE2 -0.07 0.05 -0.17 -0.04 7.38 7.14 1cgfB1 PHE 149 HZ 0.01 0.06 -0.14 -0.04 7.32 7.22 1cgfB1 THR 150 H -0.08 0.48 0.31 -0.55 8.28 8.43 1cgfB1 THR 150 HA 0.04 0.10 0.76 -0.75 4.39 4.53 1cgfB1 THR 150 HB -0.12 -0.02 0.03 -0.04 4.32 4.17 1cgfB1 THR 150 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 1cgfB1 LYS 151 H -0.13 0.14 0.14 -0.55 8.42 8.01 1cgfB1 LYS 151 HA -1.00 0.23 0.85 -0.75 4.32 3.65 1cgfB1 LYS 151 HB2 -0.60 -0.03 0.07 -0.04 1.87 1.27 1cgfB1 LYS 151 HB3 -0.18 -0.04 0.11 -0.04 1.79 1.64 1cgfB1 LYS 151 HG2 -0.18 0.02 -0.17 -0.04 1.46 1.09 1cgfB1 LYS 151 HG3 -0.56 0.07 0.08 -0.04 1.46 1.01 1cgfB1 LYS 151 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1cgfB1 LYS 151 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1cgfB1 LYS 151 HE2 0.11 -0.04 -0.02 -0.04 2.99 2.99 1cgfB1 LYS 151 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 1cgfB1 VAL 152 H -0.29 0.69 0.40 -0.55 8.24 8.49 1cgfB1 VAL 152 HA -0.08 0.14 0.82 -0.75 4.13 4.25 1cgfB1 VAL 152 HB -0.05 -0.18 0.08 -0.04 2.12 1.93 1cgfB1 VAL 152 HG13 -0.09 0.04 -0.23 -0.04 0.97 0.64 1cgfB1 VAL 152 HG23 -0.07 0.11 -0.36 -0.04 0.95 0.58 1cgfB1 SER 153 H -0.03 0.11 0.14 -0.55 8.46 8.14 1cgfB1 SER 153 HA 0.01 0.23 0.72 -0.75 4.49 4.71 1cgfB1 SER 153 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 1cgfB1 SER 153 HB3 0.02 0.04 -0.02 -0.04 3.93 3.94 1cgfB1 GLU 154 H -0.01 0.02 0.01 -0.55 8.60 8.07 1cgfB1 GLU 154 HA 0.01 0.17 0.73 -0.75 4.29 4.45 1cgfB1 GLU 154 HB2 -0.01 0.03 0.21 -0.04 2.09 2.28 1cgfB1 GLU 154 HB3 0.00 0.03 0.08 -0.04 1.99 2.07 1cgfB1 GLU 154 HG2 0.00 -0.11 -0.12 -0.04 2.34 2.07 1cgfB1 GLU 154 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 1cgfB1 GLY 155 H 0.01 0.31 0.01 -0.55 8.43 8.21 1cgfB1 GLY 155 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1cgfB1 GLY 155 HA3 0.01 -0.01 0.20 -0.51 4.01 3.71 1cgfB1 GLN 156 H 0.00 0.18 0.21 -0.55 8.47 8.32 1cgfB1 GLN 156 HA 0.01 0.00 0.43 -0.75 4.36 4.05 1cgfB1 ALA 157 H 0.01 0.31 0.25 -0.55 8.40 8.42 1cgfB1 ALA 157 HA -0.05 0.03 0.55 -0.75 4.34 4.11 1cgfB1 ALA 157 HB3 -0.00 0.01 -0.44 -0.04 1.41 0.93 1cgfB1 ASP 158 H -0.11 0.36 0.24 -0.55 8.40 8.34 1cgfB1 ASP 158 HA 0.00 0.10 0.61 -0.75 4.63 4.58 1cgfB1 ASP 158 HB2 -0.44 0.04 0.20 -0.04 2.71 2.48 1cgfB1 ASP 158 HB3 -0.74 0.08 0.06 -0.04 2.70 2.06 1cgfB1 ILE 159 H -0.02 0.34 0.17 -0.55 8.25 8.19 1cgfB1 ILE 159 HA 0.15 0.31 0.80 -0.75 4.18 4.69 1cgfB1 ILE 159 HB 0.18 -0.17 0.15 -0.04 1.89 2.00 1cgfB1 ILE 159 HG12 0.23 0.26 -0.06 -0.04 1.49 1.88 1cgfB1 ILE 159 HG13 -0.19 -0.18 -0.21 -0.04 1.21 0.59 1cgfB1 ILE 159 HG23 0.21 0.12 -0.08 -0.04 0.93 1.13 1cgfB1 ILE 159 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.85 1cgfB1 MET 160 H 0.13 0.30 0.02 -0.55 8.47 8.37 1cgfB1 MET 160 HA 0.11 0.15 0.76 -0.75 4.52 4.79 1cgfB1 MET 160 HB2 0.12 -0.01 0.07 -0.04 2.15 2.29 1cgfB1 MET 160 HB3 0.10 -0.05 0.00 -0.04 2.03 2.05 1cgfB1 MET 160 HG2 0.08 0.13 -0.15 -0.04 2.63 2.66 1cgfB1 MET 160 HG3 0.07 -0.03 -0.05 -0.04 2.56 2.51 1cgfB1 MET 160 HE3 0.05 -0.02 -0.04 -0.04 2.10 2.04 1cgfB1 ILE 161 H 0.11 0.56 0.42 -0.55 8.25 8.79 1cgfB1 ILE 161 HA 0.09 0.36 1.10 -0.75 4.18 4.97 1cgfB1 ILE 161 HB 0.10 -0.09 0.12 -0.04 1.89 1.97 1cgfB1 ILE 161 HG12 0.09 0.06 -0.11 -0.04 1.49 1.49 1cgfB1 ILE 161 HG13 0.17 0.02 -0.58 -0.04 1.21 0.78 1cgfB1 ILE 161 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1cgfB1 ILE 161 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 1cgfB1 SER 162 H 0.08 0.64 0.37 -0.55 8.46 9.00 1cgfB1 SER 162 HA 0.02 0.14 0.97 -0.75 4.49 4.86 1cgfB1 SER 162 HB2 0.05 0.03 0.01 -0.04 3.95 4.00 1cgfB1 SER 162 HB3 0.07 -0.01 -0.15 -0.04 3.93 3.80 1cgfB1 PHE 163 H 0.21 0.23 0.11 -0.55 8.34 8.34 1cgfB1 PHE 163 HA 0.07 0.23 0.96 -0.75 4.62 5.13 1cgfB1 PHE 163 HB2 0.01 0.01 -0.01 -0.04 3.15 3.13 1cgfB1 PHE 163 HB3 0.04 0.01 -0.02 -0.04 3.06 3.05 1cgfB1 PHE 163 HD2 -0.13 0.21 -0.07 -0.04 7.28 7.24 1cgfB1 PHE 163 HE2 -0.90 0.01 -0.05 -0.04 7.38 6.39 1cgfB1 PHE 163 HZ -0.72 -0.02 -0.06 -0.04 7.32 6.48 1cgfB1 VAL 164 H 0.06 0.67 0.30 -0.55 8.24 8.73 1cgfB1 VAL 164 HA 0.06 0.20 0.86 -0.75 4.13 4.50 1cgfB1 VAL 164 HB -0.15 0.02 0.03 -0.04 2.12 1.99 1cgfB1 VAL 164 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.59 1cgfB1 VAL 164 HG23 -0.36 -0.01 -0.22 -0.04 0.95 0.32 1cgfB1 ARG 165 H 0.06 0.37 0.15 -0.55 8.46 8.49 1cgfB1 ARG 165 HA 0.17 0.01 0.69 -0.75 4.34 4.46 1cgfB1 ARG 165 HB2 0.09 0.00 0.04 -0.04 1.90 1.99 1cgfB1 ARG 165 HB3 0.07 -0.07 -0.02 -0.04 1.80 1.74 1cgfB1 ARG 165 HG2 0.08 0.02 -0.15 -0.04 1.67 1.57 1cgfB1 ARG 165 HG3 0.08 0.05 0.00 -0.04 1.67 1.76 1cgfB1 ARG 165 HD2 0.06 0.03 -0.06 -0.04 3.22 3.20 1cgfB1 ARG 165 HD3 0.06 -0.00 -0.10 -0.04 3.22 3.14 1cgfB1 GLY 166 H 0.24 -0.00 0.08 -0.55 8.43 8.20 1cgfB1 GLY 166 HA2 0.17 0.22 0.27 -0.51 4.01 4.16 1cgfB1 GLY 166 HA3 0.13 0.06 0.36 -0.51 4.01 4.05 1cgfB1 ASP 167 H 0.10 0.11 0.20 -0.55 8.40 8.26 1cgfB1 ASP 167 HA 0.07 0.02 0.55 -0.75 4.63 4.51 1cgfB1 ASP 167 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 1cgfB1 ASP 167 HB3 0.05 0.02 0.15 -0.04 2.70 2.87 1cgfB1 HIS 168 H -0.20 0.07 0.08 -0.55 8.41 7.81 1cgfB1 HIS 168 HA 0.00 0.17 0.64 -0.75 4.63 4.69 1cgfB1 HIS 168 HB2 -0.04 0.00 0.09 -0.04 3.26 3.27 1cgfB1 HIS 168 HB3 0.03 0.16 -0.24 -0.04 3.20 3.10 1cgfB1 HIS 168 HD2 -0.38 0.02 -0.10 -0.04 6.97 6.47 1cgfB1 HIS 168 HE1 -0.62 0.21 -0.15 -0.04 7.75 7.14 1cgfB1 ARG 169 H -0.05 0.12 0.02 -0.55 8.46 8.00 1cgfB1 ARG 169 HA -0.05 0.02 0.31 -0.75 4.34 3.87 1cgfB1 ASP 170 H -0.26 0.00 -0.25 -0.55 8.40 7.34 1cgfB1 ASP 170 HA -0.11 0.19 0.47 -0.75 4.63 4.43 1cgfB1 ASP 170 HB2 -0.07 0.00 0.11 -0.04 2.71 2.71 1cgfB1 ASP 170 HB3 -0.07 0.17 -0.21 -0.04 2.70 2.54 1cgfB1 ASN 171 H -0.06 0.21 0.06 -0.55 8.53 8.18 1cgfB1 ASN 171 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 1cgfB1 ASN 171 HD22 -0.04 0.02 -0.09 -0.04 7.74 7.59 1cgfB1 ASN 171 HA -0.07 0.12 0.58 -0.75 4.76 4.64 1cgfB1 ASN 171 HB2 -0.04 0.04 0.17 -0.04 2.88 3.00 1cgfB1 ASN 171 HB3 -0.04 0.00 0.09 -0.04 2.79 2.79 1cgfB1 SER 172 H -0.14 -0.03 -0.84 -0.55 8.46 6.89 1cgfB1 SER 172 HA -0.08 0.25 0.79 -0.75 4.49 4.70 1cgfB1 SER 172 HB2 -0.38 -0.04 -0.00 -0.04 3.95 3.49 1cgfB1 SER 172 HB3 -0.22 0.05 -0.02 -0.04 3.93 3.70 1cgfB1 PRO 173 HA 0.04 0.06 0.25 -0.51 4.44 4.27 1cgfB1 PRO 173 HB2 0.06 0.10 -0.17 -0.04 2.28 2.24 1cgfB1 PRO 173 HB3 0.01 -0.13 0.02 -0.04 2.02 1.88 1cgfB1 PRO 173 HG2 0.02 0.07 -0.04 -0.04 2.03 2.04 1cgfB1 PRO 173 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 1cgfB1 PRO 173 HD2 -0.04 0.22 -0.10 -0.04 3.68 3.72 1cgfB1 PRO 173 HD3 -0.07 0.11 -0.11 -0.04 3.65 3.54 1cgfB1 PHE 174 H 0.22 0.49 0.02 -0.55 8.34 8.52 1cgfB1 PHE 174 HA 0.12 0.22 0.59 -0.75 4.62 4.80 1cgfB1 PHE 174 HB2 0.05 -0.18 0.11 -0.04 3.15 3.09 1cgfB1 PHE 174 HB3 0.04 -0.06 0.14 -0.04 3.06 3.14 1cgfB1 PHE 174 HD2 -0.10 -0.02 -0.22 -0.04 7.28 6.90 1cgfB1 PHE 174 HE2 -0.30 -0.03 -0.39 -0.04 7.38 6.62 1cgfB1 PHE 174 HZ -0.73 0.09 -0.35 -0.04 7.32 6.29 1cgfB1 ASP 175 H 0.29 0.23 0.13 -0.55 8.40 8.50 1cgfB1 ASP 175 HA 0.11 0.18 0.91 -0.75 4.63 5.08 1cgfB1 ASP 175 HB2 0.07 -0.00 0.16 -0.04 2.71 2.89 1cgfB1 ASP 175 HB3 0.10 0.03 -0.06 -0.04 2.70 2.73 1cgfB1 GLY 176 H 0.11 -0.12 -0.06 -0.55 8.43 7.81 1cgfB1 GLY 176 HA2 0.04 -0.07 0.33 -0.51 4.01 3.80 1cgfB1 GLY 176 HA3 0.03 0.16 0.55 -0.51 4.01 4.25 1cgfB1 PRO 177 HA -0.05 0.04 0.29 -0.51 4.44 4.20 1cgfB1 PRO 177 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.25 1cgfB1 PRO 177 HB3 -0.03 0.05 0.13 -0.04 2.02 2.12 1cgfB1 PRO 177 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1cgfB1 PRO 177 HG3 -0.02 0.12 0.16 -0.04 2.03 2.26 1cgfB1 PRO 177 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1cgfB1 PRO 177 HD3 0.01 0.01 0.25 -0.04 3.65 3.87 1cgfB1 GLY 178 H -0.05 0.02 0.08 -0.55 8.43 7.94 1cgfB1 GLY 178 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.71 1cgfB1 GLY 178 HA3 0.00 0.08 0.57 -0.51 4.01 4.15 1cgfB1 GLY 179 H -0.01 0.04 0.10 -0.55 8.43 8.01 1cgfB1 GLY 179 HA2 0.00 -0.02 0.32 -0.51 4.01 3.81 1cgfB1 GLY 179 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 1cgfB1 ASN 180 H 0.05 0.13 0.18 -0.55 8.53 8.34 1cgfB1 ASN 180 HD21 0.07 0.01 0.00 -0.04 7.03 7.07 1cgfB1 ASN 180 HD22 0.15 0.01 0.03 -0.04 7.74 7.88 1cgfB1 ASN 180 HA 0.02 0.06 0.63 -0.75 4.76 4.72 1cgfB1 ASN 180 HB2 0.25 -0.03 0.11 -0.04 2.88 3.16 1cgfB1 ASN 180 HB3 0.20 0.08 0.07 -0.04 2.79 3.10 1cgfB1 LEU 181 H -0.05 0.17 0.22 -0.55 8.37 8.17 1cgfB1 LEU 181 HA -0.20 0.17 0.73 -0.75 4.35 4.30 1cgfB1 LEU 181 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 1cgfB1 LEU 181 HB3 -0.25 -0.04 0.06 -0.04 1.64 1.37 1cgfB1 LEU 181 HG -0.28 0.10 0.06 -0.04 1.64 1.48 1cgfB1 LEU 181 HD13 -0.62 -0.02 0.01 -0.04 0.93 0.26 1cgfB1 LEU 181 HD23 -0.92 0.01 -0.21 -0.04 0.89 -0.27 1cgfB1 ALA 182 H 0.05 0.23 0.17 -0.55 8.40 8.30 1cgfB1 ALA 182 HA -0.14 0.11 0.49 -0.75 4.34 4.04 1cgfB1 ALA 182 HB3 -0.13 0.05 0.02 -0.04 1.41 1.30 1cgfB1 HIS 183 H -0.21 0.73 0.38 -0.55 8.41 8.76 1cgfB1 HIS 183 HA -0.06 0.07 0.39 -0.75 4.63 4.29 1cgfB1 HIS 183 HB2 -0.28 0.04 0.11 -0.04 3.26 3.08 1cgfB1 HIS 183 HB3 -0.03 0.12 0.13 -0.04 3.20 3.39 1cgfB1 HIS 183 HD2 -0.04 0.01 -0.19 -0.04 6.97 6.70 1cgfB1 HIS 183 HE1 0.62 -0.05 -0.16 -0.04 7.75 8.12 1cgfB1 ALA 184 H -0.20 0.31 0.22 -0.55 8.40 8.18 1cgfB1 ALA 184 HA -0.18 0.25 0.91 -0.75 4.34 4.56 1cgfB1 ALA 184 HB3 -0.03 0.01 -0.11 -0.04 1.41 1.24 1cgfB1 PHE 185 H 0.15 0.66 0.14 -0.55 8.34 8.74 1cgfB1 PHE 185 HA -0.12 0.11 0.76 -0.75 4.62 4.61 1cgfB1 PHE 185 HB2 -0.05 0.09 0.04 -0.04 3.15 3.18 1cgfB1 PHE 185 HB3 -0.09 -0.01 0.01 -0.04 3.06 2.93 1cgfB1 PHE 185 HD2 -0.15 0.17 -0.01 -0.04 7.28 7.24 1cgfB1 PHE 185 HE2 -0.30 -0.03 -0.14 -0.04 7.38 6.87 1cgfB1 PHE 185 HZ -0.17 -0.08 -0.13 -0.04 7.32 6.89 1cgfB1 GLN 186 H 0.01 0.02 0.13 -0.55 8.47 8.08 1cgfB1 GLN 186 HE21 0.02 0.29 0.01 -0.04 6.97 7.24 1cgfB1 GLN 186 HE22 -0.13 -0.16 -0.03 -0.04 7.69 7.33 1cgfB1 GLN 186 HA -0.05 0.40 0.39 -0.75 4.36 4.35 1cgfB1 GLN 186 HB2 -0.08 -0.10 0.06 -0.04 2.15 1.99 1cgfB1 GLN 186 HB3 -0.13 0.10 0.08 -0.04 2.02 2.03 1cgfB1 GLN 186 HG2 -0.11 -0.13 0.09 -0.04 2.40 2.22 1cgfB1 GLN 186 HG3 -0.10 -0.04 0.06 -0.04 2.39 2.27 1cgfB1 PRO 187 HA -1.00 0.07 0.25 -0.51 4.44 3.25 1cgfB1 PRO 187 HB2 -0.64 -0.09 -0.24 -0.04 2.28 1.27 1cgfB1 PRO 187 HB3 -1.95 -0.02 -0.26 -0.04 2.02 -0.25 1cgfB1 PRO 187 HG2 -0.35 0.16 -0.52 -0.04 2.03 1.29 1cgfB1 PRO 187 HG3 -0.45 0.25 -0.26 -0.04 2.03 1.54 1cgfB1 PRO 187 HD2 -0.22 0.06 -0.00 -0.04 3.68 3.48 1cgfB1 PRO 187 HD3 -0.12 0.27 0.02 -0.04 3.65 3.78 1cgfB1 GLY 188 H -0.90 0.27 0.09 -0.55 8.43 7.34 1cgfB1 GLY 188 HA2 -0.22 -0.03 0.30 -0.51 4.01 3.56 1cgfB1 GLY 188 HA3 -0.16 0.11 0.58 -0.51 4.01 4.03 1cgfB1 PRO 189 HA 0.11 0.18 0.63 -0.51 4.44 4.84 1cgfB1 PRO 189 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 1cgfB1 PRO 189 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 1cgfB1 PRO 189 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1cgfB1 PRO 189 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1cgfB1 PRO 189 HD2 -0.06 0.13 0.25 -0.04 3.68 3.96 1cgfB1 PRO 189 HD3 -0.03 0.12 0.16 -0.04 3.65 3.86 1cgfB1 GLY 190 H 0.05 0.09 0.18 -0.55 8.43 8.20 1cgfB1 GLY 190 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1cgfB1 GLY 190 HA3 -0.02 -0.03 0.48 -0.51 4.01 3.93 1cgfB1 ILE 191 H -0.10 0.07 0.20 -0.55 8.25 7.86 1cgfB1 ILE 191 HA -0.08 0.06 0.37 -0.75 4.18 3.77 1cgfB1 ILE 191 HB -0.92 -0.01 -0.02 -0.04 1.89 0.91 1cgfB1 ILE 191 HG12 -0.39 -0.03 0.03 -0.04 1.49 1.06 1cgfB1 ILE 191 HG13 -0.22 -0.05 0.15 -0.04 1.21 1.05 1cgfB1 ILE 191 HG23 -0.15 -0.01 0.01 -0.04 0.93 0.74 1cgfB1 ILE 191 HD13 -0.48 0.02 -0.10 -0.04 0.88 0.27 1cgfB1 GLY 192 H -0.08 0.18 -0.42 -0.55 8.43 7.57 1cgfB1 GLY 192 HA2 0.03 -0.06 0.23 -0.51 4.01 3.70 1cgfB1 GLY 192 HA3 -0.03 0.00 -0.01 -0.51 4.01 3.46 1cgfB1 GLY 193 H 0.15 0.20 -0.28 -0.55 8.43 7.96 1cgfB1 GLY 193 HA2 0.35 0.11 0.27 -0.51 4.01 4.23 1cgfB1 GLY 193 HA3 0.62 0.09 0.42 -0.51 4.01 4.63 1cgfB1 ASP 194 H 0.17 0.68 -0.30 -0.55 8.40 8.40 1cgfB1 ASP 194 HA 0.14 0.06 0.66 -0.75 4.63 4.73 1cgfB1 ASP 194 HB2 0.04 0.00 0.14 -0.04 2.71 2.85 1cgfB1 ASP 194 HB3 0.11 -0.03 0.06 -0.04 2.70 2.80 1cgfB1 ALA 195 H 0.05 0.57 0.36 -0.55 8.40 8.84 1cgfB1 ALA 195 HA -0.16 0.17 1.09 -0.75 4.34 4.69 1cgfB1 ALA 195 HB3 -0.16 -0.01 -0.03 -0.04 1.41 1.17 1cgfB1 HIS 196 H -0.25 0.89 0.43 -0.55 8.41 8.93 1cgfB1 HIS 196 HA -0.16 0.24 1.10 -0.75 4.63 5.06 1cgfB1 HIS 196 HB2 -0.10 -0.01 0.03 -0.04 3.26 3.14 1cgfB1 HIS 196 HB3 0.11 -0.04 -0.08 -0.04 3.20 3.14 1cgfB1 HIS 196 HD2 0.08 0.09 -0.29 -0.04 6.97 6.81 1cgfB1 HIS 196 HE1 0.23 -0.03 -0.14 -0.04 7.75 7.78 1cgfB1 PHE 197 H -0.14 0.56 0.39 -0.55 8.34 8.61 1cgfB1 PHE 197 HA -0.20 0.16 1.06 -0.75 4.62 4.89 1cgfB1 PHE 197 HB2 -0.99 -0.04 0.10 -0.04 3.15 2.17 1cgfB1 PHE 197 HB3 -0.53 0.04 -0.00 -0.04 3.06 2.53 1cgfB1 PHE 197 HD2 -0.78 0.07 -0.10 -0.04 7.28 6.43 1cgfB1 PHE 197 HE2 -0.28 -0.02 -0.25 -0.04 7.38 6.80 1cgfB1 PHE 197 HZ -0.23 0.01 -0.11 -0.04 7.32 6.95 1cgfB1 ASP 198 H -0.09 0.77 0.30 -0.55 8.40 8.83 1cgfB1 ASP 198 HA -0.68 0.13 0.60 -0.75 4.63 3.93 1cgfB1 ASP 198 HB2 -0.99 0.07 -0.04 -0.04 2.71 1.71 1cgfB1 ASP 198 HB3 -0.21 -0.01 0.19 -0.04 2.70 2.62 1cgfB1 GLU 199 H 0.02 0.82 0.48 -0.55 8.60 9.37 1cgfB1 GLU 199 HA 0.38 0.06 0.44 -0.75 4.29 4.42 1cgfB1 GLU 199 HB2 0.19 0.02 -0.15 -0.04 2.09 2.11 1cgfB1 GLU 199 HB3 0.11 -0.06 -0.16 -0.04 1.99 1.84 1cgfB1 GLU 199 HG2 0.11 0.02 -0.06 -0.04 2.34 2.37 1cgfB1 GLU 199 HG3 0.09 0.00 -0.05 -0.04 2.34 2.35 1cgfB1 ASP 200 H 0.01 0.00 -0.21 -0.55 8.40 7.65 1cgfB1 ASP 200 HA 0.01 0.12 0.45 -0.75 4.63 4.45 1cgfB1 ASP 200 HB2 -0.01 -0.01 -0.11 -0.04 2.71 2.53 1cgfB1 ASP 200 HB3 -0.01 0.02 -0.07 -0.04 2.70 2.59 1cgfB1 GLU 201 H -0.04 0.25 -0.74 -0.55 8.60 7.51 1cgfB1 GLU 201 HA -0.19 0.05 0.71 -0.75 4.29 4.10 1cgfB1 GLU 201 HB2 -1.07 0.09 -0.08 -0.04 2.09 0.99 1cgfB1 GLU 201 HB3 -0.65 -0.06 0.01 -0.04 1.99 1.25 1cgfB1 GLU 201 HG2 -0.17 0.03 0.02 -0.04 2.34 2.18 1cgfB1 GLU 201 HG3 -0.46 -0.03 0.07 -0.04 2.34 1.87 1cgfB1 ARG 202 H -0.34 0.16 0.04 -0.55 8.46 7.77 1cgfB1 ARG 202 HA -0.15 0.13 0.80 -0.75 4.34 4.36 1cgfB1 ARG 202 HB2 -0.14 -0.02 0.02 -0.04 1.90 1.71 1cgfB1 ARG 202 HB3 -0.20 0.01 0.13 -0.04 1.80 1.69 1cgfB1 ARG 202 HG2 -0.07 0.02 0.05 -0.04 1.67 1.63 1cgfB1 ARG 202 HG3 -0.08 -0.05 -0.01 -0.04 1.67 1.49 1cgfB1 ARG 202 HD2 -0.10 0.02 -0.43 -0.04 3.22 2.68 1cgfB1 ARG 202 HD3 -0.03 0.12 -0.08 -0.04 3.22 3.19 1cgfB1 TRP 203 H 0.00 0.12 0.06 -0.55 7.97 7.61 1cgfB1 TRP 203 HE1 0.15 0.27 -0.18 -0.04 10.20 10.40 1cgfB1 TRP 203 HA 0.00 0.36 0.82 -0.75 4.62 5.05 1cgfB1 TRP 203 HB2 -0.08 -0.08 0.04 -0.04 3.23 3.06 1cgfB1 TRP 203 HB3 -0.03 -0.05 0.02 -0.04 3.23 3.12 1cgfB1 TRP 203 HD1 -0.03 -0.03 -0.03 -0.04 7.22 7.09 1cgfB1 TRP 203 HE3 0.03 0.01 -0.16 -0.04 7.59 7.42 1cgfB1 TRP 203 HZ2 0.03 0.12 0.10 -0.04 7.44 7.64 1cgfB1 TRP 203 HZ3 0.06 -0.05 -0.24 -0.04 7.13 6.86 1cgfB1 TRP 203 HH2 0.05 -0.03 -0.10 -0.04 7.19 7.08 1cgfB1 THR 204 H 0.19 0.47 0.35 -0.55 8.28 8.74 1cgfB1 THR 204 HA 0.06 0.22 0.79 -0.75 4.39 4.71 1cgfB1 THR 204 HB 0.00 -0.19 0.04 -0.04 4.32 4.12 1cgfB1 THR 204 HG23 -0.07 0.08 -0.40 -0.04 1.22 0.79 1cgfB1 ASN 205 H 0.05 0.19 0.11 -0.55 8.53 8.33 1cgfB1 ASN 205 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1cgfB1 ASN 205 HD22 0.04 -0.02 0.05 -0.04 7.74 7.78 1cgfB1 ASN 205 HA 0.07 0.10 0.77 -0.75 4.76 4.94 1cgfB1 ASN 205 HB2 0.08 0.03 0.22 -0.04 2.88 3.16 1cgfB1 ASN 205 HB3 0.07 0.02 -0.02 -0.04 2.79 2.82 1cgfB1 ASN 206 H 0.02 0.11 -0.05 -0.55 8.53 8.06 1cgfB1 ASN 206 HD21 0.02 0.08 -0.01 -0.04 7.03 7.07 1cgfB1 ASN 206 HD22 0.04 0.07 -0.03 -0.04 7.74 7.79 1cgfB1 ASN 206 HA 0.27 0.26 0.74 -0.75 4.76 5.28 1cgfB1 ASN 206 HB2 0.22 -0.08 0.20 -0.04 2.88 3.17 1cgfB1 ASN 206 HB3 0.13 0.12 -0.02 -0.04 2.79 2.97 1cgfB1 PHE 207 H 0.56 0.16 0.10 -0.55 8.34 8.60 1cgfB1 PHE 207 HA -0.32 0.19 0.57 -0.75 4.62 4.31 1cgfB1 PHE 207 HB2 0.08 0.00 0.00 -0.04 3.15 3.20 1cgfB1 PHE 207 HB3 0.22 0.05 0.05 -0.04 3.06 3.34 1cgfB1 PHE 207 HD2 0.18 -0.12 -0.03 -0.04 7.28 7.26 1cgfB1 PHE 207 HE2 0.10 0.08 0.04 -0.04 7.38 7.55 1cgfB1 PHE 207 HZ 0.08 0.02 0.02 -0.04 7.32 7.40 1cgfB1 ARG 208 H 0.06 -0.09 -0.32 -0.55 8.46 7.55 1cgfB1 ARG 208 HA -0.02 0.06 0.39 -0.75 4.34 4.01 1cgfB1 ARG 208 HB2 -0.01 -0.10 0.02 -0.04 1.90 1.76 1cgfB1 ARG 208 HB3 -0.08 0.13 -0.20 -0.04 1.80 1.61 1cgfB1 ARG 208 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.61 1cgfB1 ARG 208 HG3 -0.05 0.02 -0.02 -0.04 1.67 1.59 1cgfB1 ARG 208 HD2 -0.12 -0.27 0.13 -0.04 3.22 2.92 1cgfB1 ARG 208 HD3 -0.09 0.03 0.02 -0.04 3.22 3.14 1cgfB1 GLU 209 H -0.18 0.07 0.09 -0.55 8.60 8.04 1cgfB1 GLU 209 HA -0.32 -0.04 0.25 -0.75 4.29 3.42 1cgfB1 GLU 209 HB2 -0.38 -0.02 0.16 -0.04 2.09 1.80 1cgfB1 GLU 209 HB3 -0.92 0.06 0.01 -0.04 1.99 1.09 1cgfB1 GLU 209 HG2 -0.62 0.02 0.03 -0.04 2.34 1.73 1cgfB1 GLU 209 HG3 -1.22 -0.03 0.05 -0.04 2.34 1.09 1cgfB1 TYR 210 H -0.53 0.06 0.10 -0.55 8.29 7.37 1cgfB1 TYR 210 HA -0.58 -0.04 0.37 -0.75 4.56 3.55 1cgfB1 TYR 210 HB2 -0.75 0.33 0.05 -0.04 3.06 2.65 1cgfB1 TYR 210 HB3 -0.98 -0.02 0.01 -0.04 2.98 1.95 1cgfB1 TYR 210 HD2 -1.11 -0.03 0.01 -0.04 7.15 5.98 1cgfB1 TYR 210 HE2 -0.38 0.00 -0.00 -0.04 6.85 6.43 1cgfB1 ASN 211 H 0.21 0.08 0.05 -0.55 8.53 8.32 1cgfB1 ASN 211 HD21 0.01 -0.00 -0.18 -0.04 7.03 6.82 1cgfB1 ASN 211 HD22 -0.37 0.59 -0.06 -0.04 7.74 7.85 1cgfB1 ASN 211 HA 0.04 0.13 0.52 -0.75 4.76 4.70 1cgfB1 ASN 211 HB2 -0.66 0.26 0.06 -0.04 2.88 2.49 1cgfB1 ASN 211 HB3 -0.13 -0.08 0.14 -0.04 2.79 2.68 1cgfB1 LEU 212 H 0.27 0.55 0.32 -0.55 8.37 8.97 1cgfB1 LEU 212 HA 0.16 0.08 0.40 -0.75 4.35 4.24 1cgfB1 LEU 212 HB2 0.11 0.04 0.10 -0.04 1.64 1.85 1cgfB1 LEU 212 HB3 0.04 0.03 0.10 -0.04 1.64 1.77 1cgfB1 LEU 212 HG -0.25 -0.01 -0.28 -0.04 1.64 1.05 1cgfB1 LEU 212 HD13 -1.26 -0.00 -0.02 -0.04 0.93 -0.39 1cgfB1 LEU 212 HD23 -0.18 0.01 -0.06 -0.04 0.89 0.62 1cgfB1 HIS 213 H 0.17 0.16 -0.09 -0.55 8.41 8.10 1cgfB1 HIS 213 HA -0.04 0.16 0.40 -0.75 4.63 4.39 1cgfB1 HIS 213 HB2 0.00 0.00 0.13 -0.04 3.26 3.35 1cgfB1 HIS 213 HB3 0.07 -0.04 0.06 -0.04 3.20 3.24 1cgfB1 HIS 213 HD2 0.05 -0.07 -0.10 -0.04 6.97 6.80 1cgfB1 HIS 213 HE1 -0.11 0.09 -0.68 -0.04 7.75 7.01 1cgfB1 ARG 214 H 0.18 0.06 -0.35 -0.55 8.46 7.80 1cgfB1 ARG 214 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1cgfB1 ARG 214 HB2 0.42 -0.07 0.04 -0.04 1.90 2.25 1cgfB1 ARG 214 HB3 0.33 0.15 0.10 -0.04 1.80 2.34 1cgfB1 ARG 214 HG2 0.08 0.04 0.04 -0.04 1.67 1.80 1cgfB1 ARG 214 HG3 0.16 0.02 -0.29 -0.04 1.67 1.52 1cgfB1 ARG 214 HD2 0.05 -0.03 0.09 -0.04 3.22 3.29 1cgfB1 ARG 214 HD3 0.07 -0.13 0.03 -0.04 3.22 3.15 1cgfB1 VAL 215 H 0.27 0.39 -0.13 -0.55 8.24 8.22 1cgfB1 VAL 215 HA 0.23 0.13 0.56 -0.75 4.13 4.30 1cgfB1 VAL 215 HB 0.40 0.05 0.05 -0.04 2.12 2.57 1cgfB1 VAL 215 HG13 0.37 0.01 -0.14 -0.04 0.97 1.16 1cgfB1 VAL 215 HG23 0.48 0.02 -0.03 -0.04 0.95 1.38 1cgfB1 ALA 216 H 0.05 0.54 -0.20 -0.55 8.40 8.24 1cgfB1 ALA 216 HA 0.29 -0.01 0.27 -0.75 4.34 4.14 1cgfB1 ALA 216 HB3 -0.16 0.02 -0.00 -0.04 1.41 1.23 1cgfB1 ALA 217 H -0.07 0.50 -0.28 -0.55 8.40 8.00 1cgfB1 ALA 217 HA 0.14 0.06 0.36 -0.75 4.34 4.15 1cgfB1 ALA 217 HB3 -0.14 0.02 0.02 -0.04 1.41 1.28 1cgfB1 HIS 218 H 0.21 0.26 -0.49 -0.55 8.41 7.85 1cgfB1 HIS 218 HA 0.13 0.00 0.32 -0.75 4.63 4.33 1cgfB1 HIS 218 HB2 0.10 0.13 0.09 -0.04 3.26 3.55 1cgfB1 HIS 218 HB3 0.11 0.09 0.16 -0.04 3.20 3.52 1cgfB1 HIS 218 HD2 0.15 -0.08 -0.41 -0.04 6.97 6.59 1cgfB1 HIS 218 HE1 0.06 0.15 -0.39 -0.04 7.75 7.53 1cgfB1 GLU 219 H 0.24 0.56 -0.02 -0.55 8.60 8.83 1cgfB1 GLU 219 HA 0.20 0.05 0.33 -0.75 4.29 4.12 1cgfB1 GLU 219 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.07 1cgfB1 GLU 219 HB3 -0.09 -0.02 -0.16 -0.04 1.99 1.69 1cgfB1 GLU 219 HG2 0.14 0.21 -0.05 -0.04 2.34 2.60 1cgfB1 GLU 219 HG3 -0.31 -0.03 -0.16 -0.04 2.34 1.80 1cgfB1 LEU 220 H -0.02 0.62 -0.25 -0.55 8.37 8.16 1cgfB1 LEU 220 HA -0.13 0.05 0.28 -0.75 4.35 3.79 1cgfB1 LEU 220 HB2 -0.15 0.17 -0.01 -0.04 1.64 1.61 1cgfB1 LEU 220 HB3 -0.39 -0.01 -0.11 -0.04 1.64 1.09 1cgfB1 LEU 220 HG -1.50 -0.04 -0.09 -0.04 1.64 -0.03 1cgfB1 LEU 220 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.60 1cgfB1 LEU 220 HD23 -0.47 0.01 -0.13 -0.04 0.89 0.26 1cgfB1 GLY 221 H -0.24 0.29 -1.03 -0.55 8.43 6.91 1cgfB1 GLY 221 HA2 -1.11 0.04 0.40 -0.51 4.01 2.84 1cgfB1 GLY 221 HA3 -0.63 0.08 0.22 -0.51 4.01 3.17 1cgfB1 HIS 222 H -0.32 0.36 -0.13 -0.55 8.41 7.78 1cgfB1 HIS 222 HA -0.17 0.28 0.37 -0.75 4.63 4.35 1cgfB1 HIS 222 HB2 -0.11 0.09 0.00 -0.04 3.26 3.20 1cgfB1 HIS 222 HB3 -0.14 0.01 -0.20 -0.04 3.20 2.83 1cgfB1 HIS 222 HD2 0.04 -0.11 -0.05 -0.04 6.97 6.81 1cgfB1 HIS 222 HE1 -0.54 -0.16 -0.15 -0.04 7.75 6.86 1cgfB1 SER 223 H -0.02 0.33 -0.40 -0.55 8.46 7.82 1cgfB1 SER 223 HA 0.17 0.27 0.34 -0.75 4.49 4.52 1cgfB1 SER 223 HB2 0.06 0.06 -0.00 -0.04 3.95 4.03 1cgfB1 SER 223 HB3 0.28 -0.03 0.04 -0.04 3.93 4.19 1cgfB1 LEU 224 H -0.05 0.20 -0.87 -0.55 8.37 7.10 1cgfB1 LEU 224 HA 0.50 0.11 0.85 -0.75 4.35 5.06 1cgfB1 LEU 224 HB2 -0.22 0.05 0.11 -0.04 1.64 1.53 1cgfB1 LEU 224 HB3 0.20 -0.05 0.13 -0.04 1.64 1.87 1cgfB1 LEU 224 HG 0.00 0.20 -0.11 -0.04 1.64 1.69 1cgfB1 LEU 224 HD13 -0.14 -0.04 -0.06 -0.04 0.93 0.65 1cgfB1 LEU 224 HD23 0.36 0.01 -0.06 -0.04 0.89 1.16 1cgfB1 GLY 225 H -0.02 0.32 -0.23 -0.55 8.43 7.95 1cgfB1 GLY 225 HA2 -0.08 -0.04 0.33 -0.51 4.01 3.71 1cgfB1 GLY 225 HA3 -0.06 0.29 0.93 -0.51 4.01 4.66 1cgfB1 LEU 226 H -0.14 0.37 0.02 -0.55 8.37 8.07 1cgfB1 LEU 226 HA -0.07 0.07 0.40 -0.75 4.35 3.99 1cgfB1 LEU 226 HB2 -0.30 -0.05 -0.24 -0.04 1.64 1.01 1cgfB1 LEU 226 HB3 -0.12 -0.02 0.03 -0.04 1.64 1.48 1cgfB1 LEU 226 HG -0.28 0.10 -0.05 -0.04 1.64 1.37 1cgfB1 LEU 226 HD13 -0.28 -0.04 -0.02 -0.04 0.93 0.55 1cgfB1 LEU 226 HD23 -0.01 -0.01 -0.29 -0.04 0.89 0.55 1cgfB1 SER 227 H -0.04 0.12 0.14 -0.55 8.46 8.13 1cgfB1 SER 227 HA 0.02 0.19 0.78 -0.75 4.49 4.73 1cgfB1 SER 227 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 1cgfB1 SER 227 HB3 -0.06 -0.11 0.15 -0.04 3.93 3.87 1cgfB1 HIS 228 H -0.11 0.08 0.12 -0.55 8.41 7.95 1cgfB1 HIS 228 HA 0.02 0.29 0.46 -0.75 4.63 4.65 1cgfB1 HIS 228 HB2 0.01 -0.07 0.10 -0.04 3.26 3.26 1cgfB1 HIS 228 HB3 -0.01 0.06 0.08 -0.04 3.20 3.29 1cgfB1 HIS 228 HD2 0.16 0.13 -0.13 -0.04 6.97 7.09 1cgfB1 HIS 228 HE1 0.04 -0.02 0.03 -0.04 7.75 7.75 1cgfB1 SER 229 H 0.14 0.46 -0.07 -0.55 8.46 8.44 1cgfB1 SER 229 HA 0.08 0.19 0.75 -0.75 4.49 4.76 1cgfB1 SER 229 HB2 0.10 0.11 -0.06 -0.04 3.95 4.06 1cgfB1 SER 229 HB3 0.16 -0.00 -0.21 -0.04 3.93 3.83 1cgfB1 THR 230 H 0.10 0.13 0.12 -0.55 8.28 8.08 1cgfB1 THR 230 HA 0.08 0.26 0.81 -0.75 4.39 4.79 1cgfB1 THR 230 HB 0.09 0.01 0.13 -0.04 4.32 4.50 1cgfB1 THR 230 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 1cgfB1 ASP 231 H 0.18 0.02 -0.06 -0.55 8.40 7.99 1cgfB1 ASP 231 HA 0.07 0.16 0.70 -0.75 4.63 4.81 1cgfB1 ASP 231 HB2 0.07 0.06 0.12 -0.04 2.71 2.92 1cgfB1 ASP 231 HB3 0.08 -0.09 0.18 -0.04 2.70 2.83 1cgfB1 ILE 232 H -0.07 0.27 0.17 -0.55 8.25 8.07 1cgfB1 ILE 232 HA -1.42 0.14 0.32 -0.75 4.18 2.47 1cgfB1 ILE 232 HB -0.36 0.05 0.11 -0.04 1.89 1.65 1cgfB1 ILE 232 HG12 -0.22 -0.01 -0.02 -0.04 1.49 1.20 1cgfB1 ILE 232 HG13 -0.44 0.04 0.13 -0.04 1.21 0.90 1cgfB1 ILE 232 HG23 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1cgfB1 ILE 232 HD13 -0.46 0.01 0.01 -0.04 0.88 0.40 1cgfB1 GLY 233 H -0.08 -0.10 -0.59 -0.55 8.43 7.12 1cgfB1 GLY 233 HA2 -0.10 0.24 0.69 -0.51 4.01 4.32 1cgfB1 GLY 233 HA3 -0.06 -0.04 0.23 -0.51 4.01 3.63 1cgfB1 ALA 234 H 0.02 0.45 -0.19 -0.55 8.40 8.13 1cgfB1 ALA 234 HA 0.03 -0.04 0.70 -0.75 4.34 4.28 1cgfB1 ALA 234 HB3 0.11 0.00 0.07 -0.04 1.41 1.55 1cgfB1 LEU 235 H 0.05 -0.00 0.22 -0.55 8.37 8.09 1cgfB1 LEU 235 HA 0.09 0.15 0.35 -0.75 4.35 4.19 1cgfB1 LEU 235 HB2 0.08 -0.15 0.12 -0.04 1.64 1.65 1cgfB1 LEU 235 HB3 0.18 0.13 -0.16 -0.04 1.64 1.75 1cgfB1 LEU 235 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 1cgfB1 LEU 235 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.81 1cgfB1 LEU 235 HD23 -0.22 -0.01 -0.21 -0.04 0.89 0.41 1cgfB1 MET 236 H 0.15 -0.13 -0.30 -0.55 8.47 7.64 1cgfB1 MET 236 HA -0.06 0.24 0.41 -0.75 4.52 4.36 1cgfB1 MET 236 HB2 0.10 -0.17 -0.01 -0.04 2.15 2.02 1cgfB1 MET 236 HB3 0.02 0.14 0.08 -0.04 2.03 2.24 1cgfB1 MET 236 HG2 0.18 -0.17 -0.04 -0.04 2.63 2.55 1cgfB1 MET 236 HG3 -0.01 0.08 -0.04 -0.04 2.56 2.55 1cgfB1 MET 236 HE3 0.14 -0.00 -0.07 -0.04 2.10 2.13 1cgfB1 TYR 237 H 0.29 0.29 -0.65 -0.55 8.29 7.67 1cgfB1 TYR 237 HA 0.06 0.10 0.31 -0.75 4.56 4.27 1cgfB1 TYR 237 HB2 0.04 0.14 0.02 -0.04 3.06 3.22 1cgfB1 TYR 237 HB3 0.04 0.12 -0.03 -0.04 2.98 3.06 1cgfB1 TYR 237 HD2 0.01 0.00 -0.43 -0.04 7.15 6.70 1cgfB1 TYR 237 HE2 0.01 0.03 -0.19 -0.04 6.85 6.66 1cgfB1 PRO 238 HA -0.66 0.08 0.44 -0.51 4.44 3.79 1cgfB1 PRO 238 HB2 -0.38 -0.04 0.04 -0.04 2.28 1.86 1cgfB1 PRO 238 HB3 -0.31 0.01 0.08 -0.04 2.02 1.75 1cgfB1 PRO 238 HG2 -0.42 -0.00 0.09 -0.04 2.03 1.66 1cgfB1 PRO 238 HG3 -0.36 0.02 0.11 -0.04 2.03 1.77 1cgfB1 PRO 238 HD2 -1.93 0.01 0.18 -0.04 3.68 1.90 1cgfB1 PRO 238 HD3 -0.48 0.39 0.30 -0.04 3.65 3.82 1cgfB1 SER 239 H 0.02 0.07 -0.21 -0.55 8.46 7.80 1cgfB1 SER 239 HA 0.02 0.18 0.93 -0.75 4.49 4.87 1cgfB1 SER 239 HB2 0.13 0.02 0.08 -0.04 3.95 4.14 1cgfB1 SER 239 HB3 0.06 -0.00 -0.02 -0.04 3.93 3.92 1cgfB1 TYR 240 H 0.18 0.08 0.13 -0.55 8.29 8.12 1cgfB1 TYR 240 HA 0.06 0.11 0.49 -0.75 4.56 4.47 1cgfB1 TYR 240 HB2 -0.01 0.02 0.11 -0.04 3.06 3.15 1cgfB1 TYR 240 HB3 0.10 -0.02 0.12 -0.04 2.98 3.13 1cgfB1 TYR 240 HD2 0.16 0.04 -0.11 -0.04 7.15 7.20 1cgfB1 TYR 240 HE2 0.14 0.03 -0.05 -0.04 6.85 6.94 1cgfB1 THR 241 H -0.41 0.35 0.21 -0.55 8.28 7.88 1cgfB1 THR 241 HA -0.11 0.10 0.60 -0.75 4.39 4.22 1cgfB1 THR 241 HB -0.10 -0.05 0.01 -0.04 4.32 4.14 1cgfB1 THR 241 HG23 -0.05 0.07 -0.24 -0.04 1.22 0.96 1cgfB1 PHE 242 H -0.05 0.29 0.07 -0.55 8.34 8.10 1cgfB1 PHE 242 HA -0.22 0.10 0.64 -0.75 4.62 4.38 1cgfB1 PHE 242 HB2 -0.38 0.02 -0.15 -0.04 3.15 2.60 1cgfB1 PHE 242 HB3 -0.06 0.05 0.01 -0.04 3.06 3.01 1cgfB1 PHE 242 HD2 -0.10 0.06 -0.13 -0.04 7.28 7.07 1cgfB1 PHE 242 HE2 -0.99 -0.02 -0.18 -0.04 7.38 6.15 1cgfB1 PHE 242 HZ -0.48 0.14 -0.16 -0.04 7.32 6.77 1cgfB1 SER 243 H -0.67 0.09 0.08 -0.55 8.46 7.41 1cgfB1 SER 243 HA -0.13 0.21 0.82 -0.75 4.49 4.63 1cgfB1 SER 243 HB2 -0.17 0.03 0.01 -0.04 3.95 3.77 1cgfB1 SER 243 HB3 -0.16 0.04 0.02 -0.04 3.93 3.79 1cgfB1 GLY 244 H -1.32 -0.01 0.02 -0.55 8.43 6.57 1cgfB1 GLY 244 HA2 -1.38 0.01 0.23 -0.51 4.01 2.37 1cgfB1 GLY 244 HA3 -0.27 0.21 0.68 -0.51 4.01 4.12 1cgfB1 ASP 245 H -0.38 0.22 0.05 -0.55 8.40 7.75 1cgfB1 ASP 245 HA -0.12 0.19 0.81 -0.75 4.63 4.76 1cgfB1 ASP 245 HB2 -0.07 0.03 -0.10 -0.04 2.71 2.52 1cgfB1 ASP 245 HB3 -0.10 -0.01 -0.02 -0.04 2.70 2.53 1cgfB1 VAL 246 H 0.00 0.22 0.07 -0.55 8.24 7.98 1cgfB1 VAL 246 HA -0.12 0.16 1.01 -0.75 4.13 4.43 1cgfB1 VAL 246 HB -0.07 0.07 0.05 -0.04 2.12 2.12 1cgfB1 VAL 246 HG13 0.15 -0.03 -0.15 -0.04 0.97 0.89 1cgfB1 VAL 246 HG23 -0.16 0.03 -0.14 -0.04 0.95 0.63 1cgfB1 GLN 247 H -0.11 0.35 0.20 -0.55 8.47 8.36 1cgfB1 GLN 247 HE21 -0.03 0.00 0.00 -0.04 6.97 6.91 1cgfB1 GLN 247 HE22 -0.03 -0.10 -0.09 -0.04 7.69 7.44 1cgfB1 GLN 247 HA -0.13 0.14 0.56 -0.75 4.36 4.18 1cgfB1 GLN 247 HB2 -0.08 -0.01 -0.06 -0.04 2.15 1.96 1cgfB1 GLN 247 HB3 -0.09 0.05 0.07 -0.04 2.02 2.01 1cgfB1 GLN 247 HG2 -0.06 -0.12 -0.72 -0.04 2.40 1.45 1cgfB1 GLN 247 HG3 -0.06 -0.01 -0.14 -0.04 2.39 2.14 1cgfB1 LEU 248 H -0.20 0.19 0.12 -0.55 8.37 7.94 1cgfB1 LEU 248 HA -0.19 -0.02 0.57 -0.75 4.35 3.96 1cgfB1 LEU 248 HB2 -0.17 0.04 0.07 -0.04 1.64 1.53 1cgfB1 LEU 248 HB3 -0.18 -0.07 0.04 -0.04 1.64 1.39 1cgfB1 LEU 248 HG -0.52 0.01 0.03 -0.04 1.64 1.13 1cgfB1 LEU 248 HD13 -0.32 0.04 -0.08 -0.04 0.93 0.53 1cgfB1 LEU 248 HD23 -1.35 -0.01 -0.10 -0.04 0.89 -0.62 1cgfB1 ALA 249 H -0.04 -0.05 0.30 -0.55 8.40 8.06 1cgfB1 ALA 249 HA -0.03 0.26 0.62 -0.75 4.34 4.43 1cgfB1 ALA 249 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1cgfB1 GLN 250 H -0.00 0.21 0.16 -0.55 8.47 8.30 1cgfB1 GLN 250 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 1cgfB1 GLN 250 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 1cgfB1 GLN 250 HA 0.01 0.17 0.40 -0.75 4.36 4.19 1cgfB1 GLN 250 HB2 0.00 0.07 0.13 -0.04 2.15 2.32 1cgfB1 GLN 250 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1cgfB1 GLN 250 HG2 0.01 0.04 0.01 -0.04 2.40 2.43 1cgfB1 GLN 250 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.28 1cgfB1 ASP 251 H 0.03 0.01 -0.26 -0.55 8.40 7.62 1cgfB1 ASP 251 HA 0.05 0.17 0.45 -0.75 4.63 4.54 1cgfB1 ASP 251 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 1cgfB1 ASP 251 HB3 0.06 -0.09 0.03 -0.04 2.70 2.66 1cgfB1 ASP 252 H 0.06 0.03 -0.24 -0.55 8.40 7.71 1cgfB1 ASP 252 HA 0.19 0.16 0.53 -0.75 4.63 4.76 1cgfB1 ASP 252 HB2 0.02 0.11 0.16 -0.04 2.71 2.95 1cgfB1 ASP 252 HB3 0.23 0.17 0.00 -0.04 2.70 3.06 1cgfB1 ILE 253 H 0.06 0.35 -0.12 -0.55 8.25 8.00 1cgfB1 ILE 253 HA 0.13 0.12 0.45 -0.75 4.18 4.13 1cgfB1 ILE 253 HB 0.04 0.02 0.12 -0.04 1.89 2.02 1cgfB1 ILE 253 HG12 -0.01 0.05 0.00 -0.04 1.49 1.49 1cgfB1 ILE 253 HG13 -0.01 0.10 -0.07 -0.04 1.21 1.19 1cgfB1 ILE 253 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 1cgfB1 ILE 253 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1cgfB1 ASP 254 H 0.07 0.42 -0.17 -0.55 8.40 8.17 1cgfB1 ASP 254 HA 0.06 0.08 0.42 -0.75 4.63 4.44 1cgfB1 ASP 254 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 1cgfB1 ASP 254 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 1cgfB1 GLY 255 H 0.09 0.32 -0.27 -0.55 8.43 8.02 1cgfB1 GLY 255 HA2 0.04 0.03 0.39 -0.51 4.01 3.96 1cgfB1 GLY 255 HA3 0.07 0.04 0.33 -0.51 4.01 3.94 1cgfB1 ILE 256 H 0.20 0.59 -0.13 -0.55 8.25 8.36 1cgfB1 ILE 256 HA 0.14 0.10 0.44 -0.75 4.18 4.11 1cgfB1 ILE 256 HB 0.39 -0.04 0.09 -0.04 1.89 2.29 1cgfB1 ILE 256 HG12 0.47 0.01 -0.02 -0.04 1.49 1.90 1cgfB1 ILE 256 HG13 0.38 0.02 -0.12 -0.04 1.21 1.44 1cgfB1 ILE 256 HG23 0.34 0.03 0.06 -0.04 0.93 1.32 1cgfB1 ILE 256 HD13 0.12 0.00 0.02 -0.04 0.88 0.97 1cgfB1 GLN 257 H 0.14 0.49 -0.12 -0.55 8.47 8.43 1cgfB1 GLN 257 HE21 0.05 -0.14 0.07 -0.04 6.97 6.91 1cgfB1 GLN 257 HE22 0.08 0.52 0.22 -0.04 7.69 8.47 1cgfB1 GLN 257 HA 0.15 0.15 0.37 -0.75 4.36 4.28 1cgfB1 GLN 257 HB2 0.08 0.03 0.06 -0.04 2.15 2.28 1cgfB1 GLN 257 HB3 0.08 -0.14 -0.11 -0.04 2.02 1.80 1cgfB1 GLN 257 HG2 0.12 0.27 -0.06 -0.04 2.40 2.69 1cgfB1 GLN 257 HG3 0.14 -0.01 0.07 -0.04 2.39 2.55 1cgfB1 ALA 258 H 0.05 0.42 -0.42 -0.55 8.40 7.90 1cgfB1 ALA 258 HA 0.01 -0.04 0.42 -0.75 4.34 3.98 1cgfB1 ALA 258 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 1cgfB1 ILE 259 H -0.05 0.29 -0.30 -0.55 8.25 7.64 1cgfB1 ILE 259 HA -0.19 0.05 0.57 -0.75 4.18 3.86 1cgfB1 ILE 259 HB -0.52 0.10 0.12 -0.04 1.89 1.54 1cgfB1 ILE 259 HG12 -0.14 -0.09 -0.06 -0.04 1.49 1.17 1cgfB1 ILE 259 HG13 -0.08 0.12 0.08 -0.04 1.21 1.29 1cgfB1 ILE 259 HG23 -0.54 0.01 0.02 -0.04 0.93 0.38 1cgfB1 ILE 259 HD13 -0.10 0.02 -0.10 -0.04 0.88 0.67 1cgfB1 TYR 260 H 0.01 0.24 0.01 -0.55 8.29 8.00 1cgfB1 TYR 260 HA 0.05 0.21 1.03 -0.75 4.56 5.09 1cgfB1 TYR 260 HB2 0.08 0.06 0.01 -0.04 3.06 3.17 1cgfB1 TYR 260 HB3 0.07 -0.06 0.09 -0.04 2.98 3.03 1cgfB1 TYR 260 HD2 0.08 0.04 0.01 -0.04 7.15 7.24 1cgfB1 TYR 260 HE2 0.12 0.10 0.07 -0.04 6.85 7.10 1cgfB1 GLY 261 H 0.09 0.42 0.08 -0.55 8.43 8.48 1cgfB1 GLY 261 HA2 0.06 -0.01 0.40 -0.51 4.01 3.95 1cgfB1 GLY 261 HA3 0.08 0.10 0.56 -0.51 4.01 4.23 1cgfB1 ARG 262 H 0.06 0.02 0.17 -0.55 8.46 8.15 1cgfB1 ARG 262 HA 0.07 0.10 0.48 -0.75 4.34 4.23 1cgfB1 ARG 262 HB2 0.04 -0.00 0.08 -0.04 1.90 1.98 1cgfB1 ARG 262 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1cgfB1 ARG 262 HG2 0.05 -0.02 0.07 -0.04 1.67 1.72 1cgfB1 ARG 262 HG3 0.03 -0.04 0.05 -0.04 1.67 1.68 1cgfB1 ARG 262 HD2 0.04 0.05 0.05 -0.04 3.22 3.33 1cgfB1 ARG 262 HD3 0.03 -0.06 0.02 -0.04 3.22 3.17 1cgfB1 SER 263 H 0.06 0.09 -0.12 -0.55 8.46 7.95 1cgfB1 SER 263 HA 0.06 0.08 -0.30 -0.75 4.49 3.57 1cgfB1 SER 263 HB2 0.04 0.04 -0.15 -0.04 3.95 3.85 1cgfB1 SER 263 HB3 0.06 0.05 -0.44 -0.04 3.93 3.56