============================================================================= 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 4 1.040 33.202 58.590 -20.357 -99.200 -91.000 TRP6 4 1.020 32.918 57.104 -22.191 -99.200 -91.000 HIS 8 0.900 27.938 67.240 -25.313 -99.200 -91.000 TYR 11 0.840 21.492 60.383 -23.022 -99.200 -91.000 TYR 16 0.840 12.588 55.292 -25.097 -99.200 -91.000 HIS 27 0.900 11.940 64.459 -15.962 -99.200 -91.000 PHE 33 1.000 23.830 60.461 -19.156 -99.200 -91.000 TRP 36 1.040 26.381 61.017 -11.997 -99.200 -91.000 TRP6 36 1.020 27.534 60.618 -9.979 -99.200 -91.000 PHE 44 1.000 26.827 63.402 -18.855 -99.200 -91.000 PHE 55 1.000 14.771 50.722 -19.715 -99.200 -91.000 HIS 60 0.900 21.991 41.346 -21.055 -99.200 -91.000 PHE 66 1.000 20.584 42.732 -16.436 -99.200 -91.000 HIS 75 0.900 24.978 44.249 -16.636 -99.200 -91.000 PHE 77 1.000 29.470 46.137 -19.966 -99.200 -91.000 HIS 88 0.900 23.918 46.219 -21.292 -99.200 -91.000 PHE 89 1.000 19.013 51.241 -16.393 -99.200 -91.000 TRP 95 1.040 13.056 49.003 -14.811 -99.200 -91.000 TRP6 95 1.020 14.802 49.134 -13.250 -99.200 -91.000 PHE 99 1.000 5.261 55.739 -3.004 -99.200 -91.000 TYR 102 0.840 13.489 46.397 -7.546 -99.200 -91.000 HIS 105 0.900 16.714 60.568 -10.731 -99.200 -91.000 HIS 110 0.900 25.078 52.263 -7.843 -99.200 -91.000 HIS 114 0.900 29.455 51.364 -10.892 -99.200 -91.000 HIS 120 0.900 29.453 49.116 -6.443 -99.200 -91.000 TYR 129 0.840 26.228 50.203 0.816 -99.200 -91.000 TYR 132 0.840 15.958 50.511 -4.751 -99.200 -91.000 PHE 134 1.000 13.597 56.564 -4.184 -99.200 -91.000 TYR 152 0.840 35.078 62.752 -15.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cglB1 ASN 106 HA -0.09 -0.03 0.25 -0.75 4.76 4.14 1cglB1 PRO 107 HA -0.12 0.09 0.70 -0.51 4.44 4.60 1cglB1 PRO 107 HB2 -0.21 0.01 0.07 -0.04 2.28 2.11 1cglB1 PRO 107 HB3 -0.13 -0.04 0.07 -0.04 2.02 1.87 1cglB1 PRO 107 HG2 -0.24 0.01 -0.09 -0.04 2.03 1.68 1cglB1 PRO 107 HG3 -0.17 0.09 0.00 -0.04 2.03 1.91 1cglB1 PRO 107 HD2 -0.12 0.07 0.20 -0.04 3.68 3.78 1cglB1 PRO 107 HD3 -0.11 0.11 0.07 -0.04 3.65 3.68 1cglB1 ARG 108 H -0.17 0.15 0.16 -0.55 8.46 8.05 1cglB1 ARG 108 HA -0.23 0.22 0.46 -0.75 4.34 4.04 1cglB1 ARG 108 HB2 -0.20 -0.01 0.10 -0.04 1.90 1.75 1cglB1 ARG 108 HB3 -0.24 0.19 0.01 -0.04 1.80 1.71 1cglB1 ARG 108 HG2 -0.25 0.07 -0.11 -0.04 1.67 1.34 1cglB1 ARG 108 HG3 -0.14 -0.13 -0.12 -0.04 1.67 1.24 1cglB1 ARG 108 HD2 -0.06 -0.10 -0.17 -0.04 3.22 2.86 1cglB1 ARG 108 HD3 0.01 -0.03 -0.73 -0.04 3.22 2.43 1cglB1 TRP 109 H 0.36 0.27 0.14 -0.55 7.97 8.19 1cglB1 TRP 109 HE1 0.11 0.47 0.21 -0.04 10.20 10.95 1cglB1 TRP 109 HA 0.08 0.03 0.70 -0.75 4.62 4.68 1cglB1 TRP 109 HB2 0.19 0.07 0.25 -0.04 3.23 3.71 1cglB1 TRP 109 HB3 0.10 -0.02 0.12 -0.04 3.23 3.38 1cglB1 TRP 109 HD1 0.20 0.02 0.15 -0.04 7.22 7.55 1cglB1 TRP 109 HE3 0.06 -0.06 -0.00 -0.04 7.59 7.55 1cglB1 TRP 109 HZ2 0.09 0.06 -0.00 -0.04 7.44 7.54 1cglB1 TRP 109 HZ3 0.05 -0.03 -0.04 -0.04 7.13 7.07 1cglB1 TRP 109 HH2 0.06 0.50 0.00 -0.04 7.19 7.71 1cglB1 GLU 110 H 0.19 0.18 0.09 -0.55 8.60 8.52 1cglB1 GLU 110 HA 0.14 0.21 0.61 -0.75 4.29 4.50 1cglB1 GLU 110 HB2 0.05 0.05 0.04 -0.04 2.09 2.19 1cglB1 GLU 110 HB3 0.08 -0.04 0.09 -0.04 1.99 2.07 1cglB1 GLU 110 HG2 0.04 -0.04 0.07 -0.04 2.34 2.36 1cglB1 GLU 110 HG3 0.06 -0.03 0.21 -0.04 2.34 2.54 1cglB1 GLN 111 H 0.27 0.23 -0.75 -0.55 8.47 7.68 1cglB1 GLN 111 HE21 0.60 0.03 -0.02 -0.04 6.97 7.54 1cglB1 GLN 111 HE22 0.12 0.00 -0.04 -0.04 7.69 7.73 1cglB1 GLN 111 HA 0.08 0.10 0.64 -0.75 4.36 4.44 1cglB1 GLN 111 HB2 0.06 -0.02 0.06 -0.04 2.15 2.21 1cglB1 GLN 111 HB3 0.11 0.02 -0.10 -0.04 2.02 2.00 1cglB1 GLN 111 HG2 0.04 0.02 -0.30 -0.04 2.40 2.12 1cglB1 GLN 111 HG3 0.05 0.03 -0.10 -0.04 2.39 2.32 1cglB1 THR 112 H 0.04 0.12 0.06 -0.55 8.28 7.95 1cglB1 THR 112 HA -0.04 0.23 0.80 -0.75 4.39 4.62 1cglB1 THR 112 HB -0.06 0.00 -0.05 -0.04 4.32 4.17 1cglB1 THR 112 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 1cglB1 HIS 113 H 0.03 0.04 -0.01 -0.55 8.41 7.91 1cglB1 HIS 113 HA -0.24 0.41 1.42 -0.75 4.63 5.46 1cglB1 HIS 113 HB2 -0.10 -0.03 0.02 -0.04 3.26 3.11 1cglB1 HIS 113 HB3 -0.09 -0.05 0.14 -0.04 3.20 3.15 1cglB1 HIS 113 HD2 -0.07 -0.03 -0.08 -0.04 6.97 6.74 1cglB1 HIS 113 HE1 -0.09 -0.11 -0.50 -0.04 7.75 7.01 1cglB1 LEU 114 H -0.23 0.65 0.25 -0.55 8.37 8.49 1cglB1 LEU 114 HA -0.17 0.06 0.52 -0.75 4.35 4.02 1cglB1 LEU 114 HB2 -0.08 0.03 0.11 -0.04 1.64 1.66 1cglB1 LEU 114 HB3 -0.24 -0.06 0.05 -0.04 1.64 1.34 1cglB1 LEU 114 HG -0.70 0.04 -0.01 -0.04 1.64 0.93 1cglB1 LEU 114 HD13 -0.80 -0.01 -0.06 -0.04 0.93 0.01 1cglB1 LEU 114 HD23 -0.31 -0.02 -0.12 -0.04 0.89 0.41 1cglB1 ARG 115 H -0.12 0.17 0.31 -0.55 8.46 8.27 1cglB1 ARG 115 HA -0.02 0.16 0.96 -0.75 4.34 4.68 1cglB1 ARG 115 HB2 -0.08 -0.07 0.22 -0.04 1.90 1.92 1cglB1 ARG 115 HB3 -0.11 0.05 0.13 -0.04 1.80 1.83 1cglB1 ARG 115 HG2 -0.19 0.00 -0.03 -0.04 1.67 1.40 1cglB1 ARG 115 HG3 -0.23 0.11 -0.42 -0.04 1.67 1.08 1cglB1 ARG 115 HD2 -0.17 0.05 -0.03 -0.04 3.22 3.02 1cglB1 ARG 115 HD3 -0.12 -0.08 0.04 -0.04 3.22 3.02 1cglB1 TYR 116 H -0.23 0.54 0.26 -0.55 8.29 8.31 1cglB1 TYR 116 HA 0.02 0.22 1.06 -0.75 4.56 5.11 1cglB1 TYR 116 HB2 0.19 0.12 0.03 -0.04 3.06 3.36 1cglB1 TYR 116 HB3 0.02 0.00 -0.14 -0.04 2.98 2.82 1cglB1 TYR 116 HD2 -0.08 0.01 -0.38 -0.04 7.15 6.66 1cglB1 TYR 116 HE2 0.08 0.01 -0.19 -0.04 6.85 6.71 1cglB1 ARG 117 H 0.20 0.81 0.44 -0.55 8.46 9.37 1cglB1 ARG 117 HA -0.03 -0.02 1.14 -0.75 4.34 4.68 1cglB1 ARG 117 HB2 0.01 -0.01 -0.19 -0.04 1.90 1.67 1cglB1 ARG 117 HB3 0.06 0.08 0.08 -0.04 1.80 1.98 1cglB1 ARG 117 HG2 0.05 0.10 -0.42 -0.04 1.67 1.35 1cglB1 ARG 117 HG3 0.01 -0.23 -0.02 -0.04 1.67 1.39 1cglB1 ARG 117 HD2 0.04 0.05 -0.08 -0.04 3.22 3.19 1cglB1 ARG 117 HD3 0.02 0.00 -0.08 -0.04 3.22 3.12 1cglB1 ILE 118 H 0.08 0.09 0.14 -0.55 8.25 8.00 1cglB1 ILE 118 HA 0.02 0.20 0.81 -0.75 4.18 4.45 1cglB1 ILE 118 HB -0.10 -0.04 0.17 -0.04 1.89 1.88 1cglB1 ILE 118 HG12 0.15 0.04 -0.08 -0.04 1.49 1.56 1cglB1 ILE 118 HG13 0.26 -0.07 0.02 -0.04 1.21 1.38 1cglB1 ILE 118 HG23 -0.58 -0.00 -0.10 -0.04 0.93 0.20 1cglB1 ILE 118 HD13 0.08 0.00 -0.03 -0.04 0.88 0.89 1cglB1 GLU 119 H 0.03 0.74 0.33 -0.55 8.60 9.16 1cglB1 GLU 119 HA 0.07 0.03 0.49 -0.75 4.29 4.13 1cglB1 GLU 119 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 1cglB1 GLU 119 HB3 0.06 -0.01 0.06 -0.04 1.99 2.05 1cglB1 GLU 119 HG2 0.06 -0.10 -0.04 -0.04 2.34 2.22 1cglB1 GLU 119 HG3 0.06 0.23 0.04 -0.04 2.34 2.63 1cglB1 ASN 120 H 0.02 0.18 0.09 -0.55 8.53 8.27 1cglB1 ASN 120 HD21 0.09 0.03 -0.04 -0.04 7.03 7.07 1cglB1 ASN 120 HD22 0.09 0.05 -0.07 -0.04 7.74 7.77 1cglB1 ASN 120 HA 0.27 0.18 0.60 -0.75 4.76 5.05 1cglB1 ASN 120 HB2 0.16 0.03 0.13 -0.04 2.88 3.16 1cglB1 ASN 120 HB3 0.13 0.13 0.03 -0.04 2.79 3.04 1cglB1 TYR 121 H 0.29 0.27 0.16 -0.55 8.29 8.46 1cglB1 TYR 121 HA -0.11 0.12 0.92 -0.75 4.56 4.74 1cglB1 TYR 121 HB2 -0.05 0.03 0.02 -0.04 3.06 3.02 1cglB1 TYR 121 HB3 -0.12 0.04 0.06 -0.04 2.98 2.92 1cglB1 TYR 121 HD2 0.03 -0.05 -0.11 -0.04 7.15 6.97 1cglB1 TYR 121 HE2 0.06 0.04 -0.10 -0.04 6.85 6.81 1cglB1 THR 122 H -0.92 0.08 0.13 -0.55 8.28 7.03 1cglB1 THR 122 HA -0.25 0.18 0.58 -0.75 4.39 4.15 1cglB1 THR 122 HB -0.95 0.06 0.13 -0.04 4.32 3.52 1cglB1 THR 122 HG23 -0.49 -0.01 0.08 -0.04 1.22 0.76 1cglB1 PRO 123 HA -0.03 0.11 0.50 -0.51 4.44 4.51 1cglB1 PRO 123 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.27 1cglB1 PRO 123 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1cglB1 PRO 123 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1cglB1 PRO 123 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1cglB1 PRO 123 HD2 0.00 0.12 0.23 -0.04 3.68 4.00 1cglB1 PRO 123 HD3 -0.02 0.15 0.30 -0.04 3.65 4.03 1cglB1 ASP 124 H -0.02 0.01 -0.29 -0.55 8.40 7.56 1cglB1 ASP 124 HA -0.00 0.07 0.34 -0.75 4.63 4.28 1cglB1 ASP 124 HB2 0.10 -0.07 0.08 -0.04 2.71 2.78 1cglB1 ASP 124 HB3 0.04 0.11 0.05 -0.04 2.70 2.87 1cglB1 LEU 125 H -0.03 0.13 -0.21 -0.55 8.37 7.71 1cglB1 LEU 125 HA -0.00 0.24 0.89 -0.75 4.35 4.72 1cglB1 LEU 125 HB2 0.02 -0.05 0.02 -0.04 1.64 1.58 1cglB1 LEU 125 HB3 0.03 0.09 -0.10 -0.04 1.64 1.62 1cglB1 LEU 125 HG -0.03 -0.02 -0.13 -0.04 1.64 1.42 1cglB1 LEU 125 HD13 0.03 -0.04 -0.31 -0.04 0.93 0.57 1cglB1 LEU 125 HD23 0.08 0.04 -0.17 -0.04 0.89 0.80 1cglB1 PRO 126 HA -0.02 0.13 0.43 -0.51 4.44 4.47 1cglB1 PRO 126 HB2 -0.00 -0.20 0.04 -0.04 2.28 2.08 1cglB1 PRO 126 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1cglB1 PRO 126 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1cglB1 PRO 126 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 1cglB1 PRO 126 HD2 0.01 0.02 0.18 -0.04 3.68 3.84 1cglB1 PRO 126 HD3 -0.00 0.26 0.23 -0.04 3.65 4.09 1cglB1 ARG 127 H -0.05 0.22 0.18 -0.55 8.46 8.25 1cglB1 ARG 127 HA 0.02 0.11 0.35 -0.75 4.34 4.07 1cglB1 ARG 127 HB2 -0.24 0.09 0.15 -0.04 1.90 1.87 1cglB1 ARG 127 HB3 -0.13 -0.02 0.13 -0.04 1.80 1.74 1cglB1 ARG 127 HG2 -0.20 -0.04 -0.12 -0.04 1.67 1.27 1cglB1 ARG 127 HG3 -1.11 0.00 0.04 -0.04 1.67 0.57 1cglB1 ARG 127 HD2 -0.27 0.01 0.01 -0.04 3.22 2.93 1cglB1 ARG 127 HD3 -0.33 0.01 -0.02 -0.04 3.22 2.84 1cglB1 ALA 128 H -0.01 0.10 -0.21 -0.55 8.40 7.73 1cglB1 ALA 128 HA 0.05 0.07 0.32 -0.75 4.34 4.03 1cglB1 ALA 128 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1cglB1 ASP 129 H 0.03 0.17 -0.33 -0.55 8.40 7.72 1cglB1 ASP 129 HA 0.08 0.07 0.35 -0.75 4.63 4.38 1cglB1 ASP 129 HB2 0.03 0.18 0.01 -0.04 2.71 2.89 1cglB1 ASP 129 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.64 1cglB1 VAL 130 H 0.07 0.45 -0.27 -0.55 8.24 7.94 1cglB1 VAL 130 HA 0.02 0.01 0.35 -0.75 4.13 3.76 1cglB1 VAL 130 HB 0.28 0.11 0.14 -0.04 2.12 2.61 1cglB1 VAL 130 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 1cglB1 VAL 130 HG23 -0.04 0.04 -0.06 -0.04 0.95 0.84 1cglB1 ASP 131 H 0.20 0.72 0.05 -0.55 8.40 8.82 1cglB1 ASP 131 HA 0.18 0.02 0.44 -0.75 4.63 4.51 1cglB1 ASP 131 HB2 0.17 0.08 0.14 -0.04 2.71 3.05 1cglB1 ASP 131 HB3 0.18 -0.02 0.01 -0.04 2.70 2.84 1cglB1 HIS 132 H 0.18 0.48 -0.32 -0.55 8.41 8.21 1cglB1 HIS 132 HA 0.05 0.02 0.36 -0.75 4.63 4.30 1cglB1 HIS 132 HB2 0.03 0.04 0.10 -0.04 3.26 3.39 1cglB1 HIS 132 HB3 0.01 0.10 0.10 -0.04 3.20 3.36 1cglB1 HIS 132 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 1cglB1 HIS 132 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 1cglB1 ALA 133 H 0.03 0.44 -0.20 -0.55 8.40 8.13 1cglB1 ALA 133 HA -0.20 0.06 0.52 -0.75 4.34 3.97 1cglB1 ALA 133 HB3 -0.00 0.01 0.05 -0.04 1.41 1.44 1cglB1 ILE 134 H -0.04 0.50 -0.14 -0.55 8.25 8.02 1cglB1 ILE 134 HA -0.19 0.04 0.39 -0.75 4.18 3.66 1cglB1 ILE 134 HB 0.01 0.13 0.17 -0.04 1.89 2.15 1cglB1 ILE 134 HG12 -0.09 0.31 0.09 -0.04 1.49 1.76 1cglB1 ILE 134 HG13 -0.09 -0.06 -0.04 -0.04 1.21 0.98 1cglB1 ILE 134 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.48 1cglB1 ILE 134 HD13 -0.34 -0.02 -0.08 -0.04 0.88 0.40 1cglB1 GLU 135 H 0.02 0.63 -0.06 -0.55 8.60 8.64 1cglB1 GLU 135 HA 0.17 0.00 0.30 -0.75 4.29 4.01 1cglB1 GLU 135 HB2 0.15 0.04 0.09 -0.04 2.09 2.33 1cglB1 GLU 135 HB3 -0.01 0.06 0.14 -0.04 1.99 2.13 1cglB1 GLU 135 HG2 0.06 0.02 -0.33 -0.04 2.34 2.05 1cglB1 GLU 135 HG3 0.16 -0.03 -0.01 -0.04 2.34 2.42 1cglB1 LYS 136 H -0.20 0.53 -0.24 -0.55 8.42 7.96 1cglB1 LYS 136 HA -0.07 0.03 0.46 -0.75 4.32 3.98 1cglB1 LYS 136 HB2 -0.50 0.06 0.10 -0.04 1.87 1.49 1cglB1 LYS 136 HB3 -0.34 -0.04 0.02 -0.04 1.79 1.39 1cglB1 LYS 136 HG2 -0.93 0.37 0.17 -0.04 1.46 1.03 1cglB1 LYS 136 HG3 -0.57 -0.07 0.03 -0.04 1.46 0.80 1cglB1 LYS 136 HD2 -0.09 -0.02 0.01 -0.04 1.69 1.55 1cglB1 LYS 136 HD3 -0.12 -0.00 0.04 -0.04 1.68 1.56 1cglB1 LYS 136 HE2 -0.09 -0.09 -0.25 -0.04 2.99 2.52 1cglB1 LYS 136 HE3 -0.17 0.00 -0.01 -0.04 2.99 2.77 1cglB1 ALA 137 H 0.01 0.37 -0.50 -0.55 8.40 7.74 1cglB1 ALA 137 HA 0.09 0.03 0.49 -0.75 4.34 4.19 1cglB1 ALA 137 HB3 -0.11 0.04 -0.02 -0.04 1.41 1.29 1cglB1 PHE 138 H -0.09 0.53 -0.07 -0.55 8.34 8.16 1cglB1 PHE 138 HA -0.20 0.06 0.40 -0.75 4.62 4.13 1cglB1 PHE 138 HB2 -0.16 0.12 0.15 -0.04 3.15 3.22 1cglB1 PHE 138 HB3 -0.10 -0.02 -0.06 -0.04 3.06 2.83 1cglB1 PHE 138 HD2 -1.09 -0.01 -0.09 -0.04 7.28 6.05 1cglB1 PHE 138 HE2 -1.30 0.01 -0.12 -0.04 7.38 5.93 1cglB1 PHE 138 HZ -0.31 0.02 -0.11 -0.04 7.32 6.88 1cglB1 GLN 139 H 0.14 0.51 -0.23 -0.55 8.47 8.34 1cglB1 GLN 139 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 1cglB1 GLN 139 HE22 0.08 0.03 -0.01 -0.04 7.69 7.74 1cglB1 GLN 139 HA 0.17 0.00 0.25 -0.75 4.36 4.02 1cglB1 GLN 139 HB2 0.05 0.08 0.17 -0.04 2.15 2.41 1cglB1 GLN 139 HB3 0.03 0.07 -0.03 -0.04 2.02 2.05 1cglB1 GLN 139 HG2 0.04 -0.04 -0.00 -0.04 2.40 2.36 1cglB1 GLN 139 HG3 0.05 -0.00 0.04 -0.04 2.39 2.44 1cglB1 LEU 140 H -0.01 0.33 -0.63 -0.55 8.37 7.51 1cglB1 LEU 140 HA -0.13 0.04 0.46 -0.75 4.35 3.96 1cglB1 LEU 140 HB2 -0.51 0.24 0.13 -0.04 1.64 1.45 1cglB1 LEU 140 HB3 -0.65 -0.10 -0.06 -0.04 1.64 0.79 1cglB1 LEU 140 HG -0.04 0.18 0.10 -0.04 1.64 1.84 1cglB1 LEU 140 HD13 -0.23 -0.02 0.02 -0.04 0.93 0.66 1cglB1 LEU 140 HD23 -0.13 -0.02 0.04 -0.04 0.89 0.74 1cglB1 TRP 141 H -0.01 0.36 -0.08 -0.55 7.97 7.70 1cglB1 TRP 141 HE1 -0.10 0.19 0.02 -0.04 10.20 10.27 1cglB1 TRP 141 HA 0.08 0.06 0.55 -0.75 4.62 4.55 1cglB1 TRP 141 HB2 0.21 0.07 0.08 -0.04 3.23 3.55 1cglB1 TRP 141 HB3 0.15 0.02 0.01 -0.04 3.23 3.36 1cglB1 TRP 141 HD1 -0.07 0.04 -0.03 -0.04 7.22 7.12 1cglB1 TRP 141 HE3 0.07 0.03 -0.01 -0.04 7.59 7.64 1cglB1 TRP 141 HZ2 -0.09 0.08 -0.08 -0.04 7.44 7.31 1cglB1 TRP 141 HZ3 0.03 0.09 -0.06 -0.04 7.13 7.15 1cglB1 TRP 141 HH2 -0.04 -0.15 -0.04 -0.04 7.19 6.92 1cglB1 SER 142 H 0.38 0.43 -0.13 -0.55 8.46 8.59 1cglB1 SER 142 HA 0.13 0.06 0.35 -0.75 4.49 4.27 1cglB1 SER 142 HB2 -0.00 0.18 0.12 -0.04 3.95 4.21 1cglB1 SER 142 HB3 0.20 -0.09 -0.09 -0.04 3.93 3.91 1cglB1 ASP 143 H 0.07 0.22 -0.68 -0.55 8.40 7.45 1cglB1 ASP 143 HA 0.03 0.05 0.49 -0.75 4.63 4.44 1cglB1 ASP 143 HB2 -0.02 0.14 0.14 -0.04 2.71 2.93 1cglB1 ASP 143 HB3 -0.00 -0.09 0.09 -0.04 2.70 2.66 1cglB1 VAL 144 H 0.08 0.36 -0.36 -0.55 8.24 7.77 1cglB1 VAL 144 HA 0.04 0.16 0.93 -0.75 4.13 4.51 1cglB1 VAL 144 HB 0.07 -0.06 0.20 -0.04 2.12 2.28 1cglB1 VAL 144 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1cglB1 VAL 144 HG23 0.13 0.02 0.01 -0.04 0.95 1.06 1cglB1 THR 145 H 0.07 0.31 -0.04 -0.55 8.28 8.08 1cglB1 THR 145 HA 0.09 0.38 0.74 -0.75 4.39 4.85 1cglB1 THR 145 HB 0.09 0.07 0.07 -0.04 4.32 4.51 1cglB1 THR 145 HG23 0.22 0.01 -0.25 -0.04 1.22 1.16 1cglB1 PRO 146 HA -0.03 0.08 0.70 -0.51 4.44 4.68 1cglB1 PRO 146 HB2 -0.00 -0.07 0.13 -0.04 2.28 2.30 1cglB1 PRO 146 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1cglB1 PRO 146 HG2 0.07 -0.03 -0.02 -0.04 2.03 2.01 1cglB1 PRO 146 HG3 0.08 0.14 0.04 -0.04 2.03 2.25 1cglB1 PRO 146 HD2 0.12 0.19 -0.09 -0.04 3.68 3.86 1cglB1 PRO 146 HD3 0.07 0.18 -0.56 -0.04 3.65 3.29 1cglB1 LEU 147 H -0.10 0.02 -0.52 -0.55 8.37 7.22 1cglB1 LEU 147 HA -0.31 0.15 0.61 -0.75 4.35 4.05 1cglB1 LEU 147 HB2 -0.19 -0.03 -0.05 -0.04 1.64 1.32 1cglB1 LEU 147 HB3 -0.73 -0.05 -0.18 -0.04 1.64 0.64 1cglB1 LEU 147 HG -0.41 -0.00 0.04 -0.04 1.64 1.23 1cglB1 LEU 147 HD13 -0.49 0.02 0.03 -0.04 0.93 0.45 1cglB1 LEU 147 HD23 -0.44 -0.00 -0.04 -0.04 0.89 0.37 1cglB1 THR 148 H -0.67 0.59 0.37 -0.55 8.28 8.03 1cglB1 THR 148 HA -0.55 0.10 0.79 -0.75 4.39 3.97 1cglB1 THR 148 HB -0.79 -0.05 0.04 -0.04 4.32 3.48 1cglB1 THR 148 HG23 -0.74 -0.01 -0.09 -0.04 1.22 0.34 1cglB1 PHE 149 H -0.35 0.19 0.15 -0.55 8.34 7.78 1cglB1 PHE 149 HA -0.18 0.36 0.93 -0.75 4.62 4.98 1cglB1 PHE 149 HB2 -0.32 -0.04 -0.02 -0.04 3.15 2.72 1cglB1 PHE 149 HB3 -0.69 -0.06 -0.11 -0.04 3.06 2.16 1cglB1 PHE 149 HD2 -0.32 -0.03 -0.14 -0.04 7.28 6.75 1cglB1 PHE 149 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.25 1cglB1 PHE 149 HZ 0.03 0.05 -0.13 -0.04 7.32 7.24 1cglB1 THR 150 H 0.18 0.44 0.26 -0.55 8.28 8.60 1cglB1 THR 150 HA 0.11 0.12 0.98 -0.75 4.39 4.84 1cglB1 THR 150 HB 0.02 0.10 0.06 -0.04 4.32 4.46 1cglB1 THR 150 HG23 -0.08 -0.02 -0.14 -0.04 1.22 0.94 1cglB1 LYS 151 H -0.05 0.19 0.13 -0.55 8.42 8.14 1cglB1 LYS 151 HA -1.12 0.15 0.62 -0.75 4.32 3.22 1cglB1 LYS 151 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 1cglB1 LYS 151 HB3 -0.07 0.01 0.08 -0.04 1.79 1.77 1cglB1 LYS 151 HG2 -0.15 0.03 0.04 -0.04 1.46 1.34 1cglB1 LYS 151 HG3 0.12 0.03 0.02 -0.04 1.46 1.58 1cglB1 LYS 151 HD2 0.04 0.03 -0.02 -0.04 1.69 1.71 1cglB1 LYS 151 HD3 -0.13 -0.06 -0.18 -0.04 1.68 1.27 1cglB1 LYS 151 HE2 -0.29 0.18 0.14 -0.04 2.99 2.97 1cglB1 LYS 151 HE3 0.13 0.07 0.07 -0.04 2.99 3.21 1cglB1 VAL 152 H -0.36 0.55 0.27 -0.55 8.24 8.15 1cglB1 VAL 152 HA -0.09 0.23 0.78 -0.75 4.13 4.30 1cglB1 VAL 152 HB -0.09 -0.01 -0.08 -0.04 2.12 1.90 1cglB1 VAL 152 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.89 1cglB1 VAL 152 HG23 -0.14 0.07 -0.26 -0.04 0.95 0.58 1cglB1 GLN 156 HE21 0.01 0.00 -0.04 -0.04 6.97 6.89 1cglB1 GLN 156 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 1cglB1 GLN 156 HA 0.01 -0.07 0.18 -0.75 4.36 3.73 1cglB1 GLN 156 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1cglB1 GLN 156 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.93 1cglB1 GLN 156 HG2 0.01 0.11 -0.40 -0.04 2.40 2.07 1cglB1 GLN 156 HG3 0.02 0.00 -0.03 -0.04 2.39 2.35 1cglB1 ALA 157 H 0.02 0.26 0.10 -0.55 8.40 8.24 1cglB1 ALA 157 HA -0.03 0.15 0.75 -0.75 4.34 4.45 1cglB1 ALA 157 HB3 0.01 0.01 -0.36 -0.04 1.41 1.02 1cglB1 ASP 158 H -0.06 0.48 0.37 -0.55 8.40 8.63 1cglB1 ASP 158 HA 0.03 0.14 0.78 -0.75 4.63 4.83 1cglB1 ASP 158 HB2 -0.42 -0.04 0.20 -0.04 2.71 2.41 1cglB1 ASP 158 HB3 -0.78 0.10 0.09 -0.04 2.70 2.06 1cglB1 ILE 159 H 0.03 0.31 0.28 -0.55 8.25 8.32 1cglB1 ILE 159 HA 0.18 0.34 0.78 -0.75 4.18 4.72 1cglB1 ILE 159 HB 0.27 -0.18 0.10 -0.04 1.89 2.03 1cglB1 ILE 159 HG12 0.22 0.28 -0.06 -0.04 1.49 1.90 1cglB1 ILE 159 HG13 -0.15 -0.13 -0.26 -0.04 1.21 0.63 1cglB1 ILE 159 HG23 0.21 0.06 -0.14 -0.04 0.93 1.01 1cglB1 ILE 159 HD13 0.14 -0.01 -0.09 -0.04 0.88 0.88 1cglB1 MET 160 H 0.17 0.35 0.01 -0.55 8.47 8.45 1cglB1 MET 160 HA 0.14 0.06 0.99 -0.75 4.52 4.96 1cglB1 MET 160 HB2 0.15 0.03 0.13 -0.04 2.15 2.41 1cglB1 MET 160 HB3 0.11 0.00 -0.01 -0.04 2.03 2.10 1cglB1 MET 160 HG2 0.10 0.07 -0.26 -0.04 2.63 2.51 1cglB1 MET 160 HG3 0.09 0.04 -0.05 -0.04 2.56 2.60 1cglB1 MET 160 HE3 0.05 0.04 -0.02 -0.04 2.10 2.13 1cglB1 ILE 161 H 0.13 0.70 0.35 -0.55 8.25 8.88 1cglB1 ILE 161 HA 0.09 0.40 1.00 -0.75 4.18 4.92 1cglB1 ILE 161 HB 0.06 -0.09 0.05 -0.04 1.89 1.87 1cglB1 ILE 161 HG12 0.03 0.08 -0.08 -0.04 1.49 1.49 1cglB1 ILE 161 HG13 0.11 -0.07 -0.37 -0.04 1.21 0.84 1cglB1 ILE 161 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1cglB1 ILE 161 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.57 1cglB1 SER 162 H 0.01 0.60 0.39 -0.55 8.46 8.92 1cglB1 SER 162 HA -0.02 -0.02 0.51 -0.75 4.49 4.20 1cglB1 SER 162 HB2 0.04 0.05 -0.02 -0.04 3.95 3.97 1cglB1 SER 162 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 1cglB1 PHE 163 H 0.25 0.14 0.07 -0.55 8.34 8.24 1cglB1 PHE 163 HA 0.09 0.19 0.92 -0.75 4.62 5.06 1cglB1 PHE 163 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.10 1cglB1 PHE 163 HB3 0.07 0.08 0.01 -0.04 3.06 3.18 1cglB1 PHE 163 HD2 -0.13 0.12 -0.14 -0.04 7.28 7.10 1cglB1 PHE 163 HE2 -0.81 0.05 -0.01 -0.04 7.38 6.57 1cglB1 PHE 163 HZ -0.58 0.00 -0.04 -0.04 7.32 6.66 1cglB1 VAL 164 H 0.09 0.60 0.29 -0.55 8.24 8.68 1cglB1 VAL 164 HA 0.08 0.19 0.79 -0.75 4.13 4.43 1cglB1 VAL 164 HB -0.03 0.01 0.00 -0.04 2.12 2.06 1cglB1 VAL 164 HG13 -0.02 0.01 -0.35 -0.04 0.97 0.58 1cglB1 VAL 164 HG23 -0.37 -0.01 -0.26 -0.04 0.95 0.27 1cglB1 ARG 165 H 0.07 0.33 0.12 -0.55 8.46 8.42 1cglB1 ARG 165 HA 0.11 0.02 0.84 -0.75 4.34 4.56 1cglB1 ARG 165 HB2 0.07 0.04 0.02 -0.04 1.90 1.98 1cglB1 ARG 165 HB3 0.06 -0.07 -0.03 -0.04 1.80 1.72 1cglB1 ARG 165 HG2 0.07 0.04 -0.10 -0.04 1.67 1.64 1cglB1 ARG 165 HG3 0.07 -0.01 0.07 -0.04 1.67 1.77 1cglB1 ARG 165 HD2 0.05 -0.00 -0.10 -0.04 3.22 3.13 1cglB1 ARG 165 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 1cglB1 GLY 166 H 0.19 0.04 0.09 -0.55 8.43 8.20 1cglB1 GLY 166 HA2 0.15 0.32 0.35 -0.51 4.01 4.31 1cglB1 GLY 166 HA3 0.11 0.06 0.37 -0.51 4.01 4.04 1cglB1 ASP 167 H 0.11 0.16 0.19 -0.55 8.40 8.30 1cglB1 ASP 167 HA 0.10 -0.01 0.57 -0.75 4.63 4.53 1cglB1 ASP 167 HB2 0.06 0.05 0.21 -0.04 2.71 2.99 1cglB1 ASP 167 HB3 0.03 -0.05 0.03 -0.04 2.70 2.67 1cglB1 HIS 168 H -0.06 0.11 0.04 -0.55 8.41 7.95 1cglB1 HIS 168 HA 0.02 0.29 0.91 -0.75 4.63 5.09 1cglB1 HIS 168 HB2 -0.02 0.03 0.09 -0.04 3.26 3.32 1cglB1 HIS 168 HB3 0.04 0.04 -0.19 -0.04 3.20 3.04 1cglB1 HIS 168 HD2 -0.21 0.02 -0.13 -0.04 6.97 6.60 1cglB1 HIS 168 HE1 -0.51 0.23 -0.02 -0.04 7.75 7.41 1cglB1 ARG 169 H -0.06 0.06 -0.14 -0.55 8.46 7.77 1cglB1 ARG 169 HA -0.05 -0.02 0.22 -0.75 4.34 3.74 1cglB1 ARG 169 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 1cglB1 ARG 169 HB3 -0.00 0.13 -0.58 -0.04 1.80 1.30 1cglB1 ARG 169 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 1cglB1 ARG 169 HG3 -0.02 0.05 0.20 -0.04 1.67 1.87 1cglB1 ARG 169 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1cglB1 ARG 169 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 1cglB1 ASP 170 H -0.22 -0.08 -0.15 -0.55 8.40 7.40 1cglB1 ASP 170 HA -0.05 0.31 1.00 -0.75 4.63 5.13 1cglB1 ASP 170 HB2 0.16 0.07 0.05 -0.04 2.71 2.95 1cglB1 ASP 170 HB3 0.01 0.12 -0.40 -0.04 2.70 2.39 1cglB1 ASN 171 H -0.09 -0.02 -0.02 -0.55 8.53 7.85 1cglB1 ASN 171 HD21 0.03 -0.08 -0.01 -0.04 7.03 6.93 1cglB1 ASN 171 HD22 0.02 0.25 0.12 -0.04 7.74 8.10 1cglB1 ASN 171 HA -0.05 -0.01 0.30 -0.75 4.76 4.24 1cglB1 ASN 171 HB2 -0.04 -0.02 0.07 -0.04 2.88 2.85 1cglB1 ASN 171 HB3 -0.04 -0.02 -0.41 -0.04 2.79 2.29 1cglB1 SER 172 H -0.12 0.06 -0.77 -0.55 8.46 7.08 1cglB1 SER 172 HA -0.07 0.25 0.91 -0.75 4.49 4.82 1cglB1 SER 172 HB2 -0.30 -0.03 0.06 -0.04 3.95 3.64 1cglB1 SER 172 HB3 -0.19 0.04 -0.01 -0.04 3.93 3.73 1cglB1 PRO 173 HA 0.13 0.10 0.45 -0.51 4.44 4.60 1cglB1 PRO 173 HB2 0.08 0.10 -0.21 -0.04 2.28 2.22 1cglB1 PRO 173 HB3 0.04 -0.17 -0.02 -0.04 2.02 1.83 1cglB1 PRO 173 HG2 0.02 0.08 -0.04 -0.04 2.03 2.05 1cglB1 PRO 173 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 1cglB1 PRO 173 HD2 -0.03 0.26 0.06 -0.04 3.68 3.94 1cglB1 PRO 173 HD3 -0.04 -0.03 -0.23 -0.04 3.65 3.30 1cglB1 PHE 174 H 0.19 0.57 0.13 -0.55 8.34 8.68 1cglB1 PHE 174 HA 0.07 0.22 0.76 -0.75 4.62 4.92 1cglB1 PHE 174 HB2 -0.02 -0.14 0.13 -0.04 3.15 3.07 1cglB1 PHE 174 HB3 -0.01 -0.05 0.12 -0.04 3.06 3.08 1cglB1 PHE 174 HD2 -0.19 -0.03 -0.17 -0.04 7.28 6.85 1cglB1 PHE 174 HE2 -0.30 -0.02 -0.37 -0.04 7.38 6.65 1cglB1 PHE 174 HZ -0.79 0.12 -0.19 -0.04 7.32 6.42 1cglB1 ASP 175 H 0.25 0.25 0.15 -0.55 8.40 8.50 1cglB1 ASP 175 HA 0.09 0.18 0.74 -0.75 4.63 4.88 1cglB1 ASP 175 HB2 0.04 0.00 0.10 -0.04 2.71 2.82 1cglB1 ASP 175 HB3 0.08 0.01 0.01 -0.04 2.70 2.76 1cglB1 GLY 176 H 0.08 -0.09 -0.19 -0.55 8.43 7.68 1cglB1 GLY 176 HA2 0.01 -0.10 0.30 -0.51 4.01 3.71 1cglB1 GLY 176 HA3 0.01 0.24 0.76 -0.51 4.01 4.51 1cglB1 PRO 177 HA -0.10 0.02 0.28 -0.51 4.44 4.12 1cglB1 PRO 177 HB2 -0.03 -0.03 0.04 -0.04 2.28 2.22 1cglB1 PRO 177 HB3 -0.05 0.06 0.10 -0.04 2.02 2.08 1cglB1 PRO 177 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.06 1cglB1 PRO 177 HG3 -0.04 0.16 0.12 -0.04 2.03 2.24 1cglB1 PRO 177 HD2 -0.01 0.13 0.21 -0.04 3.68 3.96 1cglB1 PRO 177 HD3 -0.01 0.01 0.23 -0.04 3.65 3.84 1cglB1 GLY 178 H -0.12 0.03 0.07 -0.55 8.43 7.87 1cglB1 GLY 178 HA2 -0.05 -0.03 0.26 -0.51 4.01 3.68 1cglB1 GLY 178 HA3 -0.03 0.11 0.60 -0.51 4.01 4.18 1cglB1 GLY 179 H -0.04 0.06 0.08 -0.55 8.43 7.98 1cglB1 GLY 179 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 1cglB1 GLY 179 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 1cglB1 ASN 180 H 0.01 0.11 0.17 -0.55 8.53 8.27 1cglB1 ASN 180 HD21 0.37 0.06 -0.09 -0.04 7.03 7.34 1cglB1 ASN 180 HD22 0.25 0.00 0.00 -0.04 7.74 7.95 1cglB1 ASN 180 HA 0.01 0.02 0.60 -0.75 4.76 4.64 1cglB1 ASN 180 HB2 0.09 0.01 0.16 -0.04 2.88 3.10 1cglB1 ASN 180 HB3 0.18 -0.10 0.23 -0.04 2.79 3.05 1cglB1 LEU 181 H -0.07 0.16 0.30 -0.55 8.37 8.21 1cglB1 LEU 181 HA -0.27 0.17 0.75 -0.75 4.35 4.24 1cglB1 LEU 181 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1cglB1 LEU 181 HB3 -0.10 -0.06 0.05 -0.04 1.64 1.49 1cglB1 LEU 181 HG -0.23 0.15 0.10 -0.04 1.64 1.62 1cglB1 LEU 181 HD13 -0.34 -0.03 -0.01 -0.04 0.93 0.52 1cglB1 LEU 181 HD23 -0.94 0.00 -0.23 -0.04 0.89 -0.32 1cglB1 ALA 182 H -0.01 0.28 0.21 -0.55 8.40 8.33 1cglB1 ALA 182 HA -0.26 0.13 0.57 -0.75 4.34 4.02 1cglB1 ALA 182 HB3 -0.32 0.03 -0.02 -0.04 1.41 1.06 1cglB1 HIS 183 H -0.28 0.50 0.30 -0.55 8.41 8.38 1cglB1 HIS 183 HA -0.09 0.05 0.37 -0.75 4.63 4.21 1cglB1 HIS 183 HB2 -0.27 0.07 0.08 -0.04 3.26 3.10 1cglB1 HIS 183 HB3 -0.05 0.13 0.20 -0.04 3.20 3.44 1cglB1 HIS 183 HD2 -0.08 -0.00 -0.15 -0.04 6.97 6.69 1cglB1 HIS 183 HE1 0.25 -0.05 -0.11 -0.04 7.75 7.79 1cglB1 ALA 184 H -0.10 0.25 0.19 -0.55 8.40 8.19 1cglB1 ALA 184 HA -0.23 0.29 1.09 -0.75 4.34 4.74 1cglB1 ALA 184 HB3 -0.02 -0.00 -0.07 -0.04 1.41 1.27 1cglB1 PHE 185 H 0.07 0.62 0.18 -0.55 8.34 8.66 1cglB1 PHE 185 HA -0.12 0.07 0.74 -0.75 4.62 4.55 1cglB1 PHE 185 HB2 -0.04 0.16 0.20 -0.04 3.15 3.43 1cglB1 PHE 185 HB3 -0.08 0.02 -0.01 -0.04 3.06 2.94 1cglB1 PHE 185 HD2 -0.14 0.06 0.00 -0.04 7.28 7.17 1cglB1 PHE 185 HE2 -0.20 -0.03 -0.07 -0.04 7.38 7.05 1cglB1 PHE 185 HZ -0.12 0.00 -0.04 -0.04 7.32 7.12 1cglB1 ASP 186 H 0.02 0.03 0.12 -0.55 8.40 8.03 1cglB1 ASP 186 HA -0.04 0.38 0.42 -0.75 4.63 4.63 1cglB1 ASP 186 HB2 -0.07 -0.13 0.13 -0.04 2.71 2.59 1cglB1 ASP 186 HB3 -0.12 0.09 -0.00 -0.04 2.70 2.63 1cglB1 PRO 187 HA -0.98 0.03 0.25 -0.51 4.44 3.23 1cglB1 PRO 187 HB2 -0.66 -0.06 -0.30 -0.04 2.28 1.22 1cglB1 PRO 187 HB3 -2.04 -0.05 -0.22 -0.04 2.02 -0.34 1cglB1 PRO 187 HG2 -0.37 0.17 -0.37 -0.04 2.03 1.42 1cglB1 PRO 187 HG3 -0.44 0.32 -0.20 -0.04 2.03 1.66 1cglB1 PRO 187 HD2 -0.23 0.11 -0.00 -0.04 3.68 3.52 1cglB1 PRO 187 HD3 -0.12 0.18 0.03 -0.04 3.65 3.70 1cglB1 GLY 188 H -0.77 0.34 0.08 -0.55 8.43 7.54 1cglB1 GLY 188 HA2 -0.23 -0.01 0.30 -0.51 4.01 3.56 1cglB1 GLY 188 HA3 -0.18 0.11 0.52 -0.51 4.01 3.96 1cglB1 PRO 189 HA 0.12 0.17 0.64 -0.51 4.44 4.85 1cglB1 PRO 189 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 1cglB1 PRO 189 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 1cglB1 PRO 189 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1cglB1 PRO 189 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1cglB1 PRO 189 HD2 -0.06 0.14 0.25 -0.04 3.68 3.97 1cglB1 PRO 189 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 1cglB1 GLY 190 H 0.05 0.12 0.18 -0.55 8.43 8.23 1cglB1 GLY 190 HA2 0.01 0.02 0.37 -0.51 4.01 3.91 1cglB1 GLY 190 HA3 -0.03 -0.01 0.50 -0.51 4.01 3.96 1cglB1 ILE 191 H -0.12 0.12 0.21 -0.55 8.25 7.90 1cglB1 ILE 191 HA -0.05 0.05 0.45 -0.75 4.18 3.88 1cglB1 ILE 191 HB -1.17 -0.01 0.05 -0.04 1.89 0.72 1cglB1 ILE 191 HG12 -0.41 0.11 -0.12 -0.04 1.49 1.03 1cglB1 ILE 191 HG13 -0.93 0.00 -0.05 -0.04 1.21 0.19 1cglB1 ILE 191 HG23 -0.22 -0.01 0.03 -0.04 0.93 0.69 1cglB1 ILE 191 HD13 -0.22 -0.03 0.07 -0.04 0.88 0.66 1cglB1 GLY 192 H -0.05 0.31 -0.75 -0.55 8.43 7.40 1cglB1 GLY 192 HA2 0.00 0.07 0.29 -0.51 4.01 3.85 1cglB1 GLY 192 HA3 -0.02 0.00 0.04 -0.51 4.01 3.52 1cglB1 GLY 193 H 0.17 0.30 -0.11 -0.55 8.43 8.24 1cglB1 GLY 193 HA2 0.38 0.09 0.38 -0.51 4.01 4.35 1cglB1 GLY 193 HA3 0.73 0.10 0.63 -0.51 4.01 4.95 1cglB1 ASP 194 H 0.23 0.47 -0.38 -0.55 8.40 8.17 1cglB1 ASP 194 HA 0.18 -0.09 0.50 -0.75 4.63 4.46 1cglB1 ASP 194 HB2 0.27 0.05 0.14 -0.04 2.71 3.13 1cglB1 ASP 194 HB3 0.27 0.05 0.13 -0.04 2.70 3.11 1cglB1 ALA 195 H 0.12 0.50 0.30 -0.55 8.40 8.77 1cglB1 ALA 195 HA -0.19 0.26 1.07 -0.75 4.34 4.73 1cglB1 ALA 195 HB3 -0.16 -0.02 -0.08 -0.04 1.41 1.12 1cglB1 HIS 196 H -0.28 0.66 0.34 -0.55 8.41 8.59 1cglB1 HIS 196 HA -0.14 0.30 1.13 -0.75 4.63 5.16 1cglB1 HIS 196 HB2 -0.08 -0.02 0.03 -0.04 3.26 3.15 1cglB1 HIS 196 HB3 0.06 -0.03 -0.03 -0.04 3.20 3.15 1cglB1 HIS 196 HD2 0.09 0.11 -0.59 -0.04 6.97 6.53 1cglB1 HIS 196 HE1 0.38 -0.00 -0.11 -0.04 7.75 7.97 1cglB1 PHE 197 H -0.10 0.55 0.38 -0.55 8.34 8.61 1cglB1 PHE 197 HA -0.23 0.17 1.05 -0.75 4.62 4.86 1cglB1 PHE 197 HB2 -0.84 -0.09 0.06 -0.04 3.15 2.24 1cglB1 PHE 197 HB3 -0.58 0.10 -0.03 -0.04 3.06 2.50 1cglB1 PHE 197 HD2 -0.83 0.04 -0.13 -0.04 7.28 6.32 1cglB1 PHE 197 HE2 -0.33 -0.01 -0.25 -0.04 7.38 6.74 1cglB1 PHE 197 HZ -0.27 0.01 -0.11 -0.04 7.32 6.91 1cglB1 ASP 198 H -0.33 0.72 0.33 -0.55 8.40 8.57 1cglB1 ASP 198 HA -0.66 0.06 0.54 -0.75 4.63 3.81 1cglB1 ASP 198 HB2 -1.07 0.07 0.02 -0.04 2.71 1.68 1cglB1 ASP 198 HB3 -0.29 -0.03 0.24 -0.04 2.70 2.58 1cglB1 GLU 199 H 0.04 0.68 0.48 -0.55 8.60 9.25 1cglB1 GLU 199 HA 0.42 0.07 0.54 -0.75 4.29 4.57 1cglB1 GLU 199 HB2 0.20 0.01 -0.15 -0.04 2.09 2.11 1cglB1 GLU 199 HB3 0.10 -0.07 -0.15 -0.04 1.99 1.83 1cglB1 GLU 199 HG2 0.10 0.00 -0.08 -0.04 2.34 2.32 1cglB1 GLU 199 HG3 0.09 0.03 -0.03 -0.04 2.34 2.39 1cglB1 ASP 200 H -0.01 0.00 -0.11 -0.55 8.40 7.73 1cglB1 ASP 200 HA -0.02 0.09 0.33 -0.75 4.63 4.27 1cglB1 ASP 200 HB2 -0.06 0.07 -0.22 -0.04 2.71 2.46 1cglB1 ASP 200 HB3 -0.04 0.03 -0.12 -0.04 2.70 2.53 1cglB1 GLU 201 H -0.15 0.15 -0.89 -0.55 8.60 7.17 1cglB1 GLU 201 HA -0.26 0.02 0.64 -0.75 4.29 3.94 1cglB1 GLU 201 HB2 -1.39 0.07 -0.08 -0.04 2.09 0.65 1cglB1 GLU 201 HB3 -0.79 -0.07 0.03 -0.04 1.99 1.12 1cglB1 GLU 201 HG2 -0.28 -0.00 0.00 -0.04 2.34 2.02 1cglB1 GLU 201 HG3 -0.57 -0.02 0.07 -0.04 2.34 1.78 1cglB1 ARG 202 H -0.25 0.13 0.07 -0.55 8.46 7.85 1cglB1 ARG 202 HA -0.22 0.11 0.80 -0.75 4.34 4.28 1cglB1 ARG 202 HB2 -0.14 0.00 0.03 -0.04 1.90 1.75 1cglB1 ARG 202 HB3 -0.19 0.02 0.18 -0.04 1.80 1.77 1cglB1 ARG 202 HG2 -0.09 0.01 0.01 -0.04 1.67 1.56 1cglB1 ARG 202 HG3 -0.10 -0.03 -0.01 -0.04 1.67 1.49 1cglB1 ARG 202 HD2 -0.13 0.07 -0.44 -0.04 3.22 2.68 1cglB1 ARG 202 HD3 -0.07 0.02 -0.17 -0.04 3.22 2.95 1cglB1 TRP 203 H -0.17 0.14 0.05 -0.55 7.97 7.45 1cglB1 TRP 203 HE1 0.14 0.25 -0.06 -0.04 10.20 10.49 1cglB1 TRP 203 HA 0.02 0.37 0.67 -0.75 4.62 4.93 1cglB1 TRP 203 HB2 -0.07 -0.10 0.07 -0.04 3.23 3.10 1cglB1 TRP 203 HB3 -0.02 -0.07 -0.04 -0.04 3.23 3.06 1cglB1 TRP 203 HD1 -0.04 -0.08 0.05 -0.04 7.22 7.11 1cglB1 TRP 203 HE3 0.04 0.03 -0.18 -0.04 7.59 7.44 1cglB1 TRP 203 HZ2 -0.02 0.15 0.07 -0.04 7.44 7.59 1cglB1 TRP 203 HZ3 0.06 -0.07 -0.22 -0.04 7.13 6.86 1cglB1 TRP 203 HH2 -0.01 -0.01 -0.09 -0.04 7.19 7.04 1cglB1 THR 204 H 0.22 0.58 0.44 -0.55 8.28 8.97 1cglB1 THR 204 HA 0.05 0.31 1.02 -0.75 4.39 5.02 1cglB1 THR 204 HB -0.06 -0.18 0.02 -0.04 4.32 4.06 1cglB1 THR 204 HG23 -0.10 0.08 -0.40 -0.04 1.22 0.76 1cglB1 ASN 205 H 0.01 0.23 0.05 -0.55 8.53 8.28 1cglB1 ASN 205 HD21 0.12 0.03 0.04 -0.04 7.03 7.18 1cglB1 ASN 205 HD22 0.07 -0.00 0.01 -0.04 7.74 7.77 1cglB1 ASN 205 HA 0.08 0.10 0.75 -0.75 4.76 4.94 1cglB1 ASN 205 HB2 0.05 -0.01 0.01 -0.04 2.88 2.88 1cglB1 ASN 205 HB3 0.04 0.03 0.15 -0.04 2.79 2.97 1cglB1 ASN 206 H 0.02 0.18 -0.20 -0.55 8.53 7.98 1cglB1 ASN 206 HD21 -0.20 0.08 -0.06 -0.04 7.03 6.81 1cglB1 ASN 206 HD22 -0.12 0.08 -0.07 -0.04 7.74 7.59 1cglB1 ASN 206 HA 0.17 0.23 0.56 -0.75 4.76 4.97 1cglB1 ASN 206 HB2 -0.10 -0.09 0.20 -0.04 2.88 2.85 1cglB1 ASN 206 HB3 -0.01 0.16 -0.15 -0.04 2.79 2.76 1cglB1 PHE 207 H 0.13 0.18 0.13 -0.55 8.34 8.23 1cglB1 PHE 207 HA 0.63 0.11 0.49 -0.75 4.62 5.10 1cglB1 PHE 207 HB2 0.15 0.05 0.05 -0.04 3.15 3.36 1cglB1 PHE 207 HB3 0.13 0.04 0.09 -0.04 3.06 3.29 1cglB1 PHE 207 HD2 0.07 0.01 -0.06 -0.04 7.28 7.26 1cglB1 PHE 207 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 1cglB1 PHE 207 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1cglB1 ARG 208 H -0.69 -0.08 -0.28 -0.55 8.46 6.87 1cglB1 ARG 208 HA -0.12 0.10 0.52 -0.75 4.34 4.08 1cglB1 ARG 208 HB2 -0.40 -0.08 -0.02 -0.04 1.90 1.37 1cglB1 ARG 208 HB3 -0.23 0.13 -0.08 -0.04 1.80 1.58 1cglB1 ARG 208 HG2 -0.16 0.05 0.01 -0.04 1.67 1.53 1cglB1 ARG 208 HG3 -0.27 0.01 -0.02 -0.04 1.67 1.35 1cglB1 ARG 208 HD2 -0.49 0.01 -0.02 -0.04 3.22 2.67 1cglB1 ARG 208 HD3 -0.57 -0.06 -0.02 -0.04 3.22 2.53 1cglB1 GLU 209 H -0.17 0.09 0.10 -0.55 8.60 8.08 1cglB1 GLU 209 HA -0.32 -0.11 0.35 -0.75 4.29 3.46 1cglB1 GLU 209 HB2 -0.52 0.03 0.11 -0.04 2.09 1.67 1cglB1 GLU 209 HB3 -1.00 0.01 0.02 -0.04 1.99 0.99 1cglB1 GLU 209 HG2 -0.16 -0.05 0.14 -0.04 2.34 2.22 1cglB1 GLU 209 HG3 -0.23 0.03 0.05 -0.04 2.34 2.15 1cglB1 TYR 210 H -0.43 0.06 0.12 -0.55 8.29 7.49 1cglB1 TYR 210 HA -0.26 -0.02 0.33 -0.75 4.56 3.85 1cglB1 TYR 210 HB2 -0.60 0.39 0.23 -0.04 3.06 3.04 1cglB1 TYR 210 HB3 -0.77 -0.04 0.01 -0.04 2.98 2.15 1cglB1 TYR 210 HD2 -0.79 -0.06 -0.00 -0.04 7.15 6.26 1cglB1 TYR 210 HE2 -0.44 -0.00 -0.02 -0.04 6.85 6.35 1cglB1 ASN 211 H 0.14 0.10 0.07 -0.55 8.53 8.30 1cglB1 ASN 211 HD21 0.18 -0.05 -0.21 -0.04 7.03 6.91 1cglB1 ASN 211 HD22 0.04 1.01 0.07 -0.04 7.74 8.82 1cglB1 ASN 211 HA 0.05 0.03 0.54 -0.75 4.76 4.64 1cglB1 ASN 211 HB2 -0.43 0.31 0.10 -0.04 2.88 2.81 1cglB1 ASN 211 HB3 -0.51 -0.10 0.15 -0.04 2.79 2.28 1cglB1 LEU 212 H 0.23 0.52 0.35 -0.55 8.37 8.92 1cglB1 LEU 212 HA 0.08 0.06 0.25 -0.75 4.35 3.99 1cglB1 LEU 212 HB2 0.08 0.13 0.10 -0.04 1.64 1.92 1cglB1 LEU 212 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.50 1cglB1 LEU 212 HG -0.51 0.03 -0.02 -0.04 1.64 1.10 1cglB1 LEU 212 HD13 -0.16 -0.00 -0.07 -0.04 0.93 0.66 1cglB1 LEU 212 HD23 -1.04 -0.01 -0.05 -0.04 0.89 -0.24 1cglB1 HIS 213 H 0.12 0.18 -0.15 -0.55 8.41 8.01 1cglB1 HIS 213 HA -0.07 0.10 0.42 -0.75 4.63 4.33 1cglB1 HIS 213 HB2 -0.02 -0.01 0.10 -0.04 3.26 3.30 1cglB1 HIS 213 HB3 0.03 -0.01 0.01 -0.04 3.20 3.18 1cglB1 HIS 213 HD2 -0.09 0.26 0.09 -0.04 6.97 7.18 1cglB1 HIS 213 HE1 -0.03 0.09 -0.06 -0.04 7.75 7.71 1cglB1 ARG 214 H -0.02 0.22 -0.30 -0.55 8.46 7.81 1cglB1 ARG 214 HA -0.10 0.09 0.43 -0.75 4.34 4.00 1cglB1 ARG 214 HB2 -0.18 -0.04 0.05 -0.04 1.90 1.68 1cglB1 ARG 214 HB3 -0.12 0.08 0.09 -0.04 1.80 1.81 1cglB1 ARG 214 HG2 -0.33 0.03 0.03 -0.04 1.67 1.37 1cglB1 ARG 214 HG3 -0.04 -0.00 -0.23 -0.04 1.67 1.36 1cglB1 ARG 214 HD2 0.04 -0.05 0.14 -0.04 3.22 3.30 1cglB1 ARG 214 HD3 0.22 -0.07 0.09 -0.04 3.22 3.42 1cglB1 VAL 215 H 0.13 0.32 -0.20 -0.55 8.24 7.94 1cglB1 VAL 215 HA 0.18 0.15 0.58 -0.75 4.13 4.28 1cglB1 VAL 215 HB 0.26 0.06 0.01 -0.04 2.12 2.41 1cglB1 VAL 215 HG13 0.30 0.01 -0.17 -0.04 0.97 1.07 1cglB1 VAL 215 HG23 0.48 0.02 -0.09 -0.04 0.95 1.33 1cglB1 ALA 216 H 0.02 0.60 -0.04 -0.55 8.40 8.44 1cglB1 ALA 216 HA 0.27 0.01 0.32 -0.75 4.34 4.18 1cglB1 ALA 216 HB3 -0.17 0.01 0.01 -0.04 1.41 1.21 1cglB1 ALA 217 H -0.09 0.48 -0.23 -0.55 8.40 8.02 1cglB1 ALA 217 HA 0.10 0.04 0.31 -0.75 4.34 4.03 1cglB1 ALA 217 HB3 -0.17 0.02 0.06 -0.04 1.41 1.28 1cglB1 HIS 218 H 0.17 0.21 -0.50 -0.55 8.41 7.74 1cglB1 HIS 218 HA 0.12 0.02 0.32 -0.75 4.63 4.34 1cglB1 HIS 218 HB2 0.08 0.10 0.13 -0.04 3.26 3.53 1cglB1 HIS 218 HB3 0.07 0.05 0.15 -0.04 3.20 3.43 1cglB1 HIS 218 HD2 0.05 -0.07 -0.40 -0.04 6.97 6.51 1cglB1 HIS 218 HE1 0.14 0.31 -0.39 -0.04 7.75 7.76 1cglB1 GLU 219 H 0.18 0.58 -0.06 -0.55 8.60 8.75 1cglB1 GLU 219 HA 0.12 0.06 0.33 -0.75 4.29 4.05 1cglB1 GLU 219 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 1cglB1 GLU 219 HB3 -0.10 -0.03 -0.14 -0.04 1.99 1.68 1cglB1 GLU 219 HG2 0.04 0.21 -0.07 -0.04 2.34 2.48 1cglB1 GLU 219 HG3 -0.35 -0.09 -0.17 -0.04 2.34 1.70 1cglB1 LEU 220 H -0.03 0.68 -0.21 -0.55 8.37 8.26 1cglB1 LEU 220 HA -0.13 0.05 0.36 -0.75 4.35 3.87 1cglB1 LEU 220 HB2 -0.10 0.16 0.01 -0.04 1.64 1.66 1cglB1 LEU 220 HB3 -0.26 -0.01 -0.10 -0.04 1.64 1.23 1cglB1 LEU 220 HG -1.12 -0.03 -0.08 -0.04 1.64 0.38 1cglB1 LEU 220 HD13 -0.25 -0.00 -0.10 -0.04 0.93 0.54 1cglB1 LEU 220 HD23 -0.68 -0.01 -0.21 -0.04 0.89 -0.05 1cglB1 GLY 221 H -0.20 0.38 -0.57 -0.55 8.43 7.49 1cglB1 GLY 221 HA2 -1.24 0.01 0.39 -0.51 4.01 2.66 1cglB1 GLY 221 HA3 -0.70 0.07 0.27 -0.51 4.01 3.14 1cglB1 HIS 222 H -0.25 0.32 -0.34 -0.55 8.41 7.60 1cglB1 HIS 222 HA -0.17 0.27 0.56 -0.75 4.63 4.54 1cglB1 HIS 222 HB2 -0.10 0.16 0.14 -0.04 3.26 3.43 1cglB1 HIS 222 HB3 -0.11 0.01 -0.15 -0.04 3.20 2.91 1cglB1 HIS 222 HD2 0.05 -0.14 -0.03 -0.04 6.97 6.81 1cglB1 HIS 222 HE1 -0.61 -0.11 -0.35 -0.04 7.75 6.63 1cglB1 SER 223 H -0.00 0.30 -0.18 -0.55 8.46 8.03 1cglB1 SER 223 HA 0.17 0.27 0.39 -0.75 4.49 4.56 1cglB1 SER 223 HB2 0.11 0.01 0.07 -0.04 3.95 4.09 1cglB1 SER 223 HB3 0.30 0.04 0.19 -0.04 3.93 4.42 1cglB1 LEU 224 H -0.02 0.14 -0.77 -0.55 8.37 7.17 1cglB1 LEU 224 HA 0.56 0.09 0.82 -0.75 4.35 5.06 1cglB1 LEU 224 HB2 -0.21 0.07 0.08 -0.04 1.64 1.53 1cglB1 LEU 224 HB3 0.19 -0.05 0.11 -0.04 1.64 1.85 1cglB1 LEU 224 HG -0.12 0.34 -0.03 -0.04 1.64 1.79 1cglB1 LEU 224 HD13 -0.29 -0.04 -0.06 -0.04 0.93 0.50 1cglB1 LEU 224 HD23 0.31 -0.01 -0.09 -0.04 0.89 1.06 1cglB1 GLY 225 H -0.01 0.26 -0.22 -0.55 8.43 7.91 1cglB1 GLY 225 HA2 -0.08 0.00 0.32 -0.51 4.01 3.75 1cglB1 GLY 225 HA3 -0.05 0.27 0.96 -0.51 4.01 4.67 1cglB1 LEU 226 H -0.11 0.43 0.25 -0.55 8.37 8.40 1cglB1 LEU 226 HA -0.06 0.03 0.60 -0.75 4.35 4.16 1cglB1 LEU 226 HB2 -0.32 0.17 -0.06 -0.04 1.64 1.39 1cglB1 LEU 226 HB3 -0.17 0.06 -0.06 -0.04 1.64 1.43 1cglB1 LEU 226 HG -0.17 0.05 -0.10 -0.04 1.64 1.38 1cglB1 LEU 226 HD13 -0.55 -0.04 0.02 -0.04 0.93 0.32 1cglB1 LEU 226 HD23 0.00 -0.04 -0.10 -0.04 0.89 0.71 1cglB1 SER 227 H -0.02 0.04 0.14 -0.55 8.46 8.08 1cglB1 SER 227 HA -0.04 0.13 0.62 -0.75 4.49 4.45 1cglB1 SER 227 HB2 -0.00 -0.13 0.20 -0.04 3.95 3.98 1cglB1 SER 227 HB3 -0.03 0.08 0.11 -0.04 3.93 4.05 1cglB1 HIS 228 H 0.04 0.06 0.12 -0.55 8.41 8.09 1cglB1 HIS 228 HA 0.08 0.34 0.76 -0.75 4.63 5.05 1cglB1 HIS 228 HB2 0.05 -0.09 0.08 -0.04 3.26 3.26 1cglB1 HIS 228 HB3 0.04 0.06 0.06 -0.04 3.20 3.32 1cglB1 HIS 228 HD2 0.19 0.29 -0.10 -0.04 6.97 7.31 1cglB1 HIS 228 HE1 0.10 -0.03 0.01 -0.04 7.75 7.78 1cglB1 SER 229 H 0.24 0.55 -0.03 -0.55 8.46 8.67 1cglB1 SER 229 HA 0.13 0.17 0.76 -0.75 4.49 4.79 1cglB1 SER 229 HB2 0.14 0.04 -0.14 -0.04 3.95 3.95 1cglB1 SER 229 HB3 0.21 0.03 -0.26 -0.04 3.93 3.87 1cglB1 THR 230 H 0.13 0.10 0.15 -0.55 8.28 8.11 1cglB1 THR 230 HA 0.22 0.25 0.79 -0.75 4.39 4.90 1cglB1 THR 230 HB 0.11 0.01 0.09 -0.04 4.32 4.50 1cglB1 THR 230 HG23 0.08 0.03 -0.05 -0.04 1.22 1.24 1cglB1 ASP 231 H 0.13 -0.05 0.04 -0.55 8.40 7.97 1cglB1 ASP 231 HA -0.00 0.09 0.41 -0.75 4.63 4.37 1cglB1 ASP 231 HB2 0.05 0.07 0.14 -0.04 2.71 2.93 1cglB1 ASP 231 HB3 0.06 -0.07 0.16 -0.04 2.70 2.80 1cglB1 ILE 232 H -0.17 0.17 0.25 -0.55 8.25 7.95 1cglB1 ILE 232 HA -1.47 0.17 0.34 -0.75 4.18 2.46 1cglB1 ILE 232 HB -0.51 0.09 0.13 -0.04 1.89 1.55 1cglB1 ILE 232 HG12 -0.24 -0.01 0.01 -0.04 1.49 1.21 1cglB1 ILE 232 HG13 -0.49 0.04 0.11 -0.04 1.21 0.83 1cglB1 ILE 232 HG23 -0.14 -0.01 0.08 -0.04 0.93 0.83 1cglB1 ILE 232 HD13 -0.09 -0.00 0.02 -0.04 0.88 0.77 1cglB1 GLY 233 H -0.12 -0.11 -0.52 -0.55 8.43 7.14 1cglB1 GLY 233 HA2 -0.07 0.25 0.78 -0.51 4.01 4.46 1cglB1 GLY 233 HA3 -0.05 -0.04 0.24 -0.51 4.01 3.65 1cglB1 ALA 234 H -0.00 0.26 -0.15 -0.55 8.40 7.95 1cglB1 ALA 234 HA 0.04 0.03 0.66 -0.75 4.34 4.32 1cglB1 ALA 234 HB3 0.10 -0.01 0.08 -0.04 1.41 1.54 1cglB1 LEU 235 H 0.09 -0.05 0.20 -0.55 8.37 8.07 1cglB1 LEU 235 HA 0.12 0.21 0.47 -0.75 4.35 4.40 1cglB1 LEU 235 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 1cglB1 LEU 235 HB3 0.15 -0.03 0.05 -0.04 1.64 1.77 1cglB1 LEU 235 HG 0.17 0.08 -0.03 -0.04 1.64 1.81 1cglB1 LEU 235 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1cglB1 LEU 235 HD23 0.24 -0.00 -0.32 -0.04 0.89 0.76 1cglB1 MET 236 H 0.15 -0.13 -0.13 -0.55 8.47 7.81 1cglB1 MET 236 HA -0.16 0.29 0.59 -0.75 4.52 4.48 1cglB1 MET 236 HB2 0.11 -0.17 -0.05 -0.04 2.15 2.00 1cglB1 MET 236 HB3 0.02 0.24 0.15 -0.04 2.03 2.41 1cglB1 MET 236 HG2 0.17 -0.23 -0.04 -0.04 2.63 2.49 1cglB1 MET 236 HG3 -0.00 0.09 -0.05 -0.04 2.56 2.55 1cglB1 MET 236 HE3 -0.85 0.09 -0.13 -0.04 2.10 1.17 1cglB1 TYR 237 H 0.31 0.16 -0.74 -0.55 8.29 7.46 1cglB1 TYR 237 HA 0.06 0.15 0.37 -0.75 4.56 4.39 1cglB1 TYR 237 HB2 0.06 0.02 -0.05 -0.04 3.06 3.04 1cglB1 TYR 237 HB3 0.06 0.11 -0.06 -0.04 2.98 3.05 1cglB1 TYR 237 HD2 0.03 0.05 -0.34 -0.04 7.15 6.84 1cglB1 TYR 237 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1cglB1 PRO 238 HA -0.80 0.14 0.48 -0.51 4.44 3.76 1cglB1 PRO 238 HB2 -0.36 -0.01 0.00 -0.04 2.28 1.86 1cglB1 PRO 238 HB3 -0.60 0.02 0.12 -0.04 2.02 1.52 1cglB1 PRO 238 HG2 -0.87 -0.02 0.07 -0.04 2.03 1.16 1cglB1 PRO 238 HG3 -0.41 0.02 0.08 -0.04 2.03 1.67 1cglB1 PRO 238 HD2 -1.24 0.09 0.22 -0.04 3.68 2.71 1cglB1 PRO 238 HD3 -0.38 0.16 0.22 -0.04 3.65 3.60 1cglB1 SER 239 H -0.30 0.10 -0.27 -0.55 8.46 7.45 1cglB1 SER 239 HA -0.06 0.22 1.04 -0.75 4.49 4.94 1cglB1 SER 239 HB2 0.05 -0.05 0.09 -0.04 3.95 4.01 1cglB1 SER 239 HB3 -0.05 -0.02 -0.12 -0.04 3.93 3.70 1cglB1 TYR 240 H 0.16 0.08 0.13 -0.55 8.29 8.10 1cglB1 TYR 240 HA 0.05 0.09 0.39 -0.75 4.56 4.34 1cglB1 TYR 240 HB2 0.03 0.02 0.10 -0.04 3.06 3.17 1cglB1 TYR 240 HB3 0.09 -0.02 0.10 -0.04 2.98 3.11 1cglB1 TYR 240 HD2 0.11 0.04 -0.20 -0.04 7.15 7.05 1cglB1 TYR 240 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 1cglB1 THR 241 H -0.40 0.30 0.21 -0.55 8.28 7.84 1cglB1 THR 241 HA -0.02 0.08 0.61 -0.75 4.39 4.31 1cglB1 THR 241 HB 0.06 0.13 -0.08 -0.04 4.32 4.38 1cglB1 THR 241 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 1cglB1 PHE 242 H 0.04 0.25 0.06 -0.55 8.34 8.14 1cglB1 PHE 242 HA -0.15 0.23 0.93 -0.75 4.62 4.87 1cglB1 PHE 242 HB2 -0.25 -0.02 -0.12 -0.04 3.15 2.72 1cglB1 PHE 242 HB3 0.03 0.06 0.17 -0.04 3.06 3.28 1cglB1 PHE 242 HD2 0.03 0.15 0.09 -0.04 7.28 7.50 1cglB1 PHE 242 HE2 0.10 -0.00 -0.26 -0.04 7.38 7.18 1cglB1 PHE 242 HZ 0.12 0.02 -0.23 -0.04 7.32 7.19 1cglB1 SER 243 H -0.09 0.34 0.11 -0.55 8.46 8.27 1cglB1 SER 243 HA -0.09 0.14 0.53 -0.75 4.49 4.32 1cglB1 SER 243 HB2 -0.09 0.03 0.15 -0.04 3.95 4.00 1cglB1 SER 243 HB3 -0.07 0.05 0.10 -0.04 3.93 3.98 1cglB1 GLY 244 H -0.99 0.03 -0.45 -0.55 8.43 6.47 1cglB1 GLY 244 HA2 -0.87 -0.00 0.21 -0.51 4.01 2.83 1cglB1 GLY 244 HA3 -0.32 0.19 0.65 -0.51 4.01 4.02 1cglB1 ASP 245 H -0.37 0.04 -0.30 -0.55 8.40 7.23 1cglB1 ASP 245 HA -0.09 0.22 0.82 -0.75 4.63 4.82 1cglB1 ASP 245 HB2 -0.10 0.07 -0.26 -0.04 2.71 2.38 1cglB1 ASP 245 HB3 -0.09 -0.00 -0.13 -0.04 2.70 2.44 1cglB1 VAL 246 H 0.03 0.22 -0.02 -0.55 8.24 7.92 1cglB1 VAL 246 HA 0.03 0.15 0.76 -0.75 4.13 4.32 1cglB1 VAL 246 HB 0.25 -0.02 -0.23 -0.04 2.12 2.07 1cglB1 VAL 246 HG13 0.30 0.00 0.02 -0.04 0.97 1.26 1cglB1 VAL 246 HG23 -0.13 0.03 -0.09 -0.04 0.95 0.71 1cglB1 GLN 247 H -0.03 0.25 0.00 -0.55 8.47 8.15 1cglB1 GLN 247 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.87 1cglB1 GLN 247 HE22 -0.03 -0.06 -0.09 -0.04 7.69 7.48 1cglB1 GLN 247 HA -0.07 0.18 0.79 -0.75 4.36 4.51 1cglB1 GLN 247 HB2 -0.04 -0.05 -0.01 -0.04 2.15 2.02 1cglB1 GLN 247 HB3 -0.04 0.13 -0.11 -0.04 2.02 1.95 1cglB1 GLN 247 HG2 -0.03 0.08 -0.03 -0.04 2.40 2.38 1cglB1 GLN 247 HG3 -0.02 -0.12 -0.23 -0.04 2.39 1.97 1cglB1 LEU 248 H -0.16 0.19 0.08 -0.55 8.37 7.94 1cglB1 LEU 248 HA -0.12 -0.05 0.36 -0.75 4.35 3.78 1cglB1 LEU 248 HB2 -0.15 0.05 0.04 -0.04 1.64 1.55 1cglB1 LEU 248 HB3 -0.19 -0.07 0.03 -0.04 1.64 1.37 1cglB1 LEU 248 HG -0.38 0.00 0.05 -0.04 1.64 1.28 1cglB1 LEU 248 HD13 -0.55 0.04 -0.14 -0.04 0.93 0.24 1cglB1 LEU 248 HD23 -0.89 -0.01 -0.10 -0.04 0.89 -0.16 1cglB1 ALA 249 H -0.00 -0.05 0.28 -0.55 8.40 8.08 1cglB1 ALA 249 HA -0.01 0.25 0.59 -0.75 4.34 4.42 1cglB1 ALA 249 HB3 0.02 0.00 0.15 -0.04 1.41 1.54 1cglB1 GLN 250 H 0.01 0.21 0.16 -0.55 8.47 8.31 1cglB1 GLN 250 HE21 0.03 0.09 -0.01 -0.04 6.97 7.03 1cglB1 GLN 250 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1cglB1 GLN 250 HA 0.03 0.18 0.38 -0.75 4.36 4.19 1cglB1 GLN 250 HB2 0.01 0.06 0.14 -0.04 2.15 2.33 1cglB1 GLN 250 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 1cglB1 GLN 250 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 1cglB1 GLN 250 HG3 0.03 -0.01 -0.04 -0.04 2.39 2.33 1cglB1 ASP 251 H 0.04 0.02 -0.20 -0.55 8.40 7.71 1cglB1 ASP 251 HA 0.06 0.15 0.35 -0.75 4.63 4.44 1cglB1 ASP 251 HB2 0.05 -0.04 0.12 -0.04 2.71 2.80 1cglB1 ASP 251 HB3 0.08 -0.05 0.05 -0.04 2.70 2.74 1cglB1 ASP 252 H 0.08 -0.03 -0.26 -0.55 8.40 7.64 1cglB1 ASP 252 HA 0.22 0.12 0.31 -0.75 4.63 4.53 1cglB1 ASP 252 HB2 0.06 0.09 0.09 -0.04 2.71 2.91 1cglB1 ASP 252 HB3 0.40 0.15 0.05 -0.04 2.70 3.25 1cglB1 ILE 253 H 0.08 0.45 -0.20 -0.55 8.25 8.03 1cglB1 ILE 253 HA 0.14 0.09 0.39 -0.75 4.18 4.04 1cglB1 ILE 253 HB 0.05 -0.00 0.13 -0.04 1.89 2.03 1cglB1 ILE 253 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.41 1cglB1 ILE 253 HG13 0.01 0.22 -0.10 -0.04 1.21 1.29 1cglB1 ILE 253 HG23 0.05 0.01 -0.00 -0.04 0.93 0.95 1cglB1 ILE 253 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.72 1cglB1 ASP 254 H 0.08 0.70 -0.15 -0.55 8.40 8.48 1cglB1 ASP 254 HA 0.07 0.01 0.26 -0.75 4.63 4.21 1cglB1 ASP 254 HB2 0.06 0.04 0.20 -0.04 2.71 2.97 1cglB1 ASP 254 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 1cglB1 GLY 255 H 0.10 0.58 -0.06 -0.55 8.43 8.51 1cglB1 GLY 255 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 1cglB1 GLY 255 HA3 0.07 0.01 0.30 -0.51 4.01 3.89 1cglB1 ILE 256 H 0.19 0.45 -0.12 -0.55 8.25 8.22 1cglB1 ILE 256 HA 0.14 0.10 0.47 -0.75 4.18 4.15 1cglB1 ILE 256 HB 0.33 -0.02 0.12 -0.04 1.89 2.28 1cglB1 ILE 256 HG12 0.42 -0.03 -0.01 -0.04 1.49 1.83 1cglB1 ILE 256 HG13 0.39 -0.01 -0.01 -0.04 1.21 1.53 1cglB1 ILE 256 HG23 0.37 0.06 0.06 -0.04 0.93 1.38 1cglB1 ILE 256 HD13 -0.04 0.01 -0.00 -0.04 0.88 0.80 1cglB1 GLN 257 H 0.16 0.56 -0.04 -0.55 8.47 8.60 1cglB1 GLN 257 HE21 0.05 -0.13 0.09 -0.04 6.97 6.93 1cglB1 GLN 257 HE22 0.07 0.70 0.31 -0.04 7.69 8.73 1cglB1 GLN 257 HA 0.16 0.15 0.36 -0.75 4.36 4.28 1cglB1 GLN 257 HB2 0.09 0.12 0.08 -0.04 2.15 2.41 1cglB1 GLN 257 HB3 0.08 -0.12 -0.08 -0.04 2.02 1.86 1cglB1 GLN 257 HG2 0.10 0.11 -0.20 -0.04 2.40 2.37 1cglB1 GLN 257 HG3 0.14 -0.01 0.05 -0.04 2.39 2.53 1cglB1 ALA 258 H 0.07 0.38 -0.42 -0.55 8.40 7.88 1cglB1 ALA 258 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 1cglB1 ALA 258 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1cglB1 ILE 259 H 0.02 0.28 -0.47 -0.55 8.25 7.52 1cglB1 ILE 259 HA -0.15 0.08 0.64 -0.75 4.18 3.99 1cglB1 ILE 259 HB -0.27 0.08 0.19 -0.04 1.89 1.86 1cglB1 ILE 259 HG12 -0.11 -0.06 -0.05 -0.04 1.49 1.23 1cglB1 ILE 259 HG13 -0.04 0.20 0.12 -0.04 1.21 1.45 1cglB1 ILE 259 HG23 -0.68 0.00 -0.08 -0.04 0.93 0.13 1cglB1 ILE 259 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 1cglB1 TYR 260 H 0.12 0.45 0.18 -0.55 8.29 8.49 1cglB1 TYR 260 HA 0.05 0.21 1.01 -0.75 4.56 5.07 1cglB1 TYR 260 HB2 0.08 0.06 0.08 -0.04 3.06 3.24 1cglB1 TYR 260 HB3 0.06 -0.09 0.12 -0.04 2.98 3.03 1cglB1 TYR 260 HD2 0.09 0.05 0.04 -0.04 7.15 7.28 1cglB1 TYR 260 HE2 0.14 0.12 0.09 -0.04 6.85 7.16 1cglB1 GLY 261 H 0.11 0.36 0.02 -0.55 8.43 8.37 1cglB1 GLY 261 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 1cglB1 GLY 261 HA3 0.08 0.12 0.73 -0.51 4.01 4.43 1cglB1 ARG 262 H 0.06 0.04 0.15 -0.55 8.46 8.16 1cglB1 ARG 262 HA 0.07 0.36 0.67 -0.75 4.34 4.69 1cglB1 ARG 262 HB2 0.04 -0.03 0.06 -0.04 1.90 1.92 1cglB1 ARG 262 HB3 0.04 0.04 0.09 -0.04 1.80 1.93 1cglB1 ARG 262 HG2 0.05 0.04 0.02 -0.04 1.67 1.74 1cglB1 ARG 262 HG3 0.06 -0.07 -0.03 -0.04 1.67 1.58 1cglB1 ARG 262 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.17 1cglB1 ARG 262 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1cglB1 SER 263 H 0.04 0.16 -0.13 -0.55 8.46 7.99 1cglB1 SER 263 HA 0.02 0.08 0.26 -0.75 4.49 4.10 1cglB1 SER 263 HB2 0.03 -0.03 -0.27 -0.04 3.95 3.64 1cglB1 SER 263 HB3 0.02 0.09 -0.16 -0.04 3.93 3.84 1cglB1 GLN 264 H 0.01 0.06 0.10 -0.55 8.47 8.09 1cglB1 GLN 264 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1cglB1 GLN 264 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1cglB1 GLN 264 HA 0.01 0.16 0.68 -0.75 4.36 4.46 1cglB1 GLN 264 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 1cglB1 GLN 264 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1cglB1 GLN 264 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 1cglB1 GLN 264 HG3 0.00 0.01 -0.36 -0.04 2.39 2.00 1cglB1 ASN 265 H 0.00 -0.02 0.02 -0.55 8.53 7.98 1cglB1 ASN 265 HA 0.00 0.19 0.50 -0.75 4.76 4.70 1cglB1 ASN 265 HB2 -0.00 0.06 0.08 -0.04 2.88 2.98 1cglB1 ASN 265 HB3 0.00 0.01 0.05 -0.04 2.79 2.82 1cglB1 ASN 265 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 1cglB1 ASN 265 HD22 -0.01 0.04 0.02 -0.04 7.74 7.74