============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 -10.175 59.164 62.814 -99.200 -91.000 PHE 4 1.000 -9.073 53.574 52.371 -99.200 -91.000 TRP 10 1.040 -16.809 46.393 54.991 -99.200 -91.000 TRP6 10 1.020 -17.269 45.135 53.035 -99.200 -91.000 HIS 14 0.900 -20.392 37.384 60.901 -99.200 -91.000 TYR 17 0.840 -11.501 34.783 58.060 -99.200 -91.000 TYR 22 0.840 -3.634 28.378 52.797 -99.200 -91.000 TRP 42 1.040 -8.110 45.684 62.603 -99.200 -91.000 TRP6 42 1.020 -7.547 47.939 63.050 -99.200 -91.000 PHE 50 1.000 -13.555 40.850 60.806 -99.200 -91.000 TYR 54 0.840 -12.991 26.798 55.645 -99.200 -91.000 PHE 64 1.000 -0.071 34.679 51.576 -99.200 -91.000 HIS 69 0.900 -1.482 41.181 42.174 -99.200 -91.000 PHE 72 1.000 -8.061 49.233 37.857 -99.200 -91.000 TYR 73 0.840 -3.500 50.492 42.312 -99.200 -91.000 PHE 75 1.000 1.433 42.900 45.793 -99.200 -91.000 HIS 84 0.900 -2.074 45.667 46.281 -99.200 -91.000 TYR 86 0.840 -7.837 46.727 45.749 -99.200 -91.000 HIS 97 0.900 -5.076 41.552 45.923 -99.200 -91.000 PHE 98 1.000 -1.674 39.842 53.326 -99.200 -91.000 TRP 104 1.040 4.446 37.130 52.985 -99.200 -91.000 TRP6 104 1.020 4.035 39.330 53.750 -99.200 -91.000 PHE 114 1.000 -0.810 40.447 64.770 -99.200 -91.000 HIS 119 0.900 -0.778 49.564 57.415 -99.200 -91.000 HIS 123 0.900 -4.741 50.597 54.256 -99.200 -91.000 PHE 128 1.000 -4.943 57.149 52.617 -99.200 -91.000 HIS 129 0.900 -0.913 54.304 54.000 -99.200 -91.000 TYR 138 0.840 4.241 56.895 60.408 -99.200 -91.000 TYR 141 0.840 7.676 44.921 58.884 -99.200 -91.000 HIS 142 0.900 7.719 51.711 63.211 -99.200 -91.000 PHE 150 1.000 -0.298 45.001 67.402 -99.200 -91.000 TYR 164 0.840 -17.118 49.451 60.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqoB1 PHE 83 HA 0.04 -0.01 0.21 -0.75 4.62 4.11 1bqoB1 PHE 83 HB2 0.04 -0.02 0.05 -0.04 3.15 3.17 1bqoB1 PHE 83 HB3 0.03 -0.06 0.08 -0.04 3.06 3.07 1bqoB1 PHE 83 HD2 0.03 -0.02 -0.19 -0.04 7.28 7.06 1bqoB1 PHE 83 HE2 0.01 0.02 -0.09 -0.04 7.38 7.29 1bqoB1 PHE 83 HZ 0.01 0.06 -0.00 -0.04 7.32 7.34 1bqoB1 ARG 84 H 0.39 0.28 0.07 -0.55 8.46 8.65 1bqoB1 ARG 84 HA 0.05 0.05 0.57 -0.75 4.34 4.26 1bqoB1 ARG 84 HB2 0.13 -0.09 -0.28 -0.04 1.90 1.61 1bqoB1 ARG 84 HB3 0.17 0.06 -0.19 -0.04 1.80 1.79 1bqoB1 ARG 84 HG2 0.20 -0.00 0.04 -0.04 1.67 1.87 1bqoB1 ARG 84 HG3 0.04 -0.03 0.19 -0.04 1.67 1.83 1bqoB1 ARG 84 HD2 0.07 -0.08 0.02 -0.04 3.22 3.19 1bqoB1 ARG 84 HD3 0.08 -0.06 -0.02 -0.04 3.22 3.18 1bqoB1 THR 85 H 0.06 0.13 0.14 -0.55 8.28 8.07 1bqoB1 THR 85 HA 0.04 0.17 1.04 -0.75 4.39 4.89 1bqoB1 THR 85 HB 0.26 -0.01 -0.06 -0.04 4.32 4.47 1bqoB1 THR 85 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 1bqoB1 PHE 86 H 0.15 0.37 0.20 -0.55 8.34 8.50 1bqoB1 PHE 86 HA -0.28 0.12 0.64 -0.75 4.62 4.35 1bqoB1 PHE 86 HB2 -0.08 0.08 0.13 -0.04 3.15 3.24 1bqoB1 PHE 86 HB3 -0.14 0.02 -0.01 -0.04 3.06 2.89 1bqoB1 PHE 86 HD2 -0.16 0.06 -0.04 -0.04 7.28 7.10 1bqoB1 PHE 86 HE2 0.03 0.05 -0.03 -0.04 7.38 7.39 1bqoB1 PHE 86 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.24 1bqoB1 PRO 87 HA -0.05 0.02 0.45 -0.51 4.44 4.35 1bqoB1 PRO 87 HB2 -0.06 0.02 0.23 -0.04 2.28 2.42 1bqoB1 PRO 87 HB3 -0.07 0.01 0.12 -0.04 2.02 2.04 1bqoB1 PRO 87 HG2 -0.18 0.02 0.12 -0.04 2.03 1.95 1bqoB1 PRO 87 HG3 -0.21 0.06 0.12 -0.04 2.03 1.96 1bqoB1 PRO 87 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1bqoB1 PRO 87 HD3 -0.34 0.16 0.28 -0.04 3.65 3.72 1bqoB1 GLY 88 H -0.03 0.16 0.21 -0.55 8.43 8.22 1bqoB1 GLY 88 HA2 -0.04 -0.04 0.41 -0.51 4.01 3.83 1bqoB1 GLY 88 HA3 -0.05 0.20 0.73 -0.51 4.01 4.38 1bqoB1 ILE 89 H 0.01 0.51 -0.12 -0.55 8.25 8.11 1bqoB1 ILE 89 HA 0.04 0.04 0.40 -0.75 4.18 3.91 1bqoB1 ILE 89 HB -0.02 0.08 0.06 -0.04 1.89 1.98 1bqoB1 ILE 89 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.41 1bqoB1 ILE 89 HG13 0.01 0.07 0.05 -0.04 1.21 1.30 1bqoB1 ILE 89 HG23 -0.00 0.00 0.06 -0.04 0.93 0.95 1bqoB1 ILE 89 HD13 -0.02 -0.10 -0.10 -0.04 0.88 0.62 1bqoB1 PRO 90 HA -0.12 0.06 0.55 -0.51 4.44 4.42 1bqoB1 PRO 90 HB2 -0.27 0.16 -0.02 -0.04 2.28 2.10 1bqoB1 PRO 90 HB3 -0.18 -0.03 0.01 -0.04 2.02 1.78 1bqoB1 PRO 90 HG2 -0.14 0.04 0.05 -0.04 2.03 1.94 1bqoB1 PRO 90 HG3 -0.26 -0.02 -0.02 -0.04 2.03 1.70 1bqoB1 PRO 90 HD2 0.06 -0.02 0.10 -0.04 3.68 3.78 1bqoB1 PRO 90 HD3 -0.07 0.06 -0.24 -0.04 3.65 3.36 1bqoB1 LYS 91 H -0.15 0.19 0.21 -0.55 8.42 8.11 1bqoB1 LYS 91 HA -0.06 0.24 0.66 -0.75 4.32 4.41 1bqoB1 LYS 91 HB2 -0.07 -0.10 -0.08 -0.04 1.87 1.58 1bqoB1 LYS 91 HB3 -0.21 0.09 0.12 -0.04 1.79 1.75 1bqoB1 LYS 91 HG2 -0.20 0.06 -0.06 -0.04 1.46 1.22 1bqoB1 LYS 91 HG3 -0.10 0.04 -0.36 -0.04 1.46 1.00 1bqoB1 LYS 91 HD2 -0.10 -0.12 0.01 -0.04 1.69 1.44 1bqoB1 LYS 91 HD3 -0.26 0.28 0.12 -0.04 1.68 1.78 1bqoB1 LYS 91 HE2 -0.10 -0.02 0.07 -0.04 2.99 2.90 1bqoB1 LYS 91 HE3 -0.06 -0.04 0.03 -0.04 2.99 2.88 1bqoB1 TRP 92 H 0.55 0.28 0.16 -0.55 7.97 8.41 1bqoB1 TRP 92 HA 0.06 0.04 0.81 -0.75 4.62 4.77 1bqoB1 TRP 92 HB2 0.16 0.12 0.15 -0.04 3.23 3.62 1bqoB1 TRP 92 HB3 0.05 -0.08 0.09 -0.04 3.23 3.24 1bqoB1 TRP 92 HD1 0.18 0.07 0.06 -0.04 7.22 7.50 1bqoB1 TRP 92 HE1 0.03 0.54 0.18 -0.04 10.20 10.91 1bqoB1 TRP 92 HE3 0.01 -0.11 0.07 -0.04 7.59 7.53 1bqoB1 TRP 92 HZ2 0.01 0.12 0.00 -0.04 7.44 7.54 1bqoB1 TRP 92 HZ3 -0.00 -0.07 0.00 -0.04 7.13 7.02 1bqoB1 TRP 92 HH2 -0.01 0.26 0.09 -0.04 7.19 7.49 1bqoB1 ARG 93 H 0.25 0.06 0.16 -0.55 8.46 8.38 1bqoB1 ARG 93 HA 0.13 0.18 0.62 -0.75 4.34 4.52 1bqoB1 ARG 93 HB2 0.07 0.03 0.07 -0.04 1.90 2.03 1bqoB1 ARG 93 HB3 0.12 -0.08 0.08 -0.04 1.80 1.87 1bqoB1 ARG 93 HG2 0.07 0.04 0.02 -0.04 1.67 1.76 1bqoB1 ARG 93 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 1bqoB1 ARG 93 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 1bqoB1 ARG 93 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.16 1bqoB1 LYS 94 H 0.23 -0.04 0.01 -0.55 8.42 8.07 1bqoB1 LYS 94 HA 0.06 0.06 0.70 -0.75 4.32 4.39 1bqoB1 LYS 94 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 1bqoB1 LYS 94 HB3 0.07 -0.05 0.12 -0.04 1.79 1.90 1bqoB1 LYS 94 HG2 0.22 -0.14 0.11 -0.04 1.46 1.61 1bqoB1 LYS 94 HG3 -0.12 0.11 -0.17 -0.04 1.46 1.24 1bqoB1 LYS 94 HD2 -0.26 -0.02 0.09 -0.04 1.69 1.47 1bqoB1 LYS 94 HD3 -0.02 -0.01 0.09 -0.04 1.68 1.70 1bqoB1 LYS 94 HE2 0.17 -0.04 0.06 -0.04 2.99 3.13 1bqoB1 LYS 94 HE3 0.44 0.01 0.06 -0.04 2.99 3.46 1bqoB1 THR 95 H 0.02 0.03 0.17 -0.55 8.28 7.95 1bqoB1 THR 95 HA -0.05 0.25 0.64 -0.75 4.39 4.47 1bqoB1 THR 95 HB 0.02 0.05 0.05 -0.04 4.32 4.40 1bqoB1 THR 95 HG23 0.01 -0.03 0.03 -0.04 1.22 1.18 1bqoB1 HIS 96 H 0.01 -0.02 0.06 -0.55 8.41 7.90 1bqoB1 HIS 96 HA -0.27 0.25 0.89 -0.75 4.63 4.75 1bqoB1 HIS 96 HB2 -0.09 0.00 0.01 -0.04 3.26 3.14 1bqoB1 HIS 96 HB3 -0.09 -0.07 0.10 -0.04 3.20 3.09 1bqoB1 HIS 96 HD2 -0.07 -0.06 -0.28 -0.04 6.97 6.52 1bqoB1 HIS 96 HE1 0.02 0.03 -0.32 -0.04 7.75 7.43 1bqoB1 LEU 97 H -0.76 0.74 0.37 -0.55 8.37 8.17 1bqoB1 LEU 97 HA -0.38 0.13 1.00 -0.75 4.35 4.36 1bqoB1 LEU 97 HB2 -0.54 0.04 0.05 -0.04 1.64 1.14 1bqoB1 LEU 97 HB3 -0.36 0.01 0.03 -0.04 1.64 1.27 1bqoB1 LEU 97 HG -0.83 0.07 -0.06 -0.04 1.64 0.77 1bqoB1 LEU 97 HD13 -1.44 -0.00 0.01 -0.04 0.93 -0.54 1bqoB1 LEU 97 HD23 -0.62 -0.00 -0.43 -0.04 0.89 -0.21 1bqoB1 THR 98 H -0.18 0.10 0.26 -0.55 8.28 7.90 1bqoB1 THR 98 HA 0.00 0.25 1.07 -0.75 4.39 4.95 1bqoB1 THR 98 HB -0.05 0.05 0.12 -0.04 4.32 4.41 1bqoB1 THR 98 HG23 0.03 0.01 -0.09 -0.04 1.22 1.12 1bqoB1 TYR 99 H -0.09 0.63 0.47 -0.55 8.29 8.75 1bqoB1 TYR 99 HA -0.05 0.28 0.85 -0.75 4.56 4.89 1bqoB1 TYR 99 HB2 -0.08 0.05 0.06 -0.04 3.06 3.05 1bqoB1 TYR 99 HB3 -0.07 0.04 -0.19 -0.04 2.98 2.72 1bqoB1 TYR 99 HD2 -0.05 0.01 -0.25 -0.04 7.15 6.82 1bqoB1 TYR 99 HE2 -0.04 -0.02 -0.23 -0.04 6.85 6.52 1bqoB1 ARG 100 H 0.05 0.60 0.32 -0.55 8.46 8.88 1bqoB1 ARG 100 HA -0.27 0.16 0.90 -0.75 4.34 4.37 1bqoB1 ARG 100 HB2 -0.13 -0.01 -0.21 -0.04 1.90 1.51 1bqoB1 ARG 100 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 1bqoB1 ARG 100 HG2 -0.05 -0.05 -0.59 -0.04 1.67 0.93 1bqoB1 ARG 100 HG3 -0.13 0.18 -0.10 -0.04 1.67 1.58 1bqoB1 ARG 100 HD2 -0.04 -0.06 -0.42 -0.04 3.22 2.66 1bqoB1 ARG 100 HD3 -0.02 -0.01 -0.17 -0.04 3.22 2.98 1bqoB1 ILE 101 H -0.13 0.19 0.11 -0.55 8.25 7.88 1bqoB1 ILE 101 HA -0.07 0.16 0.81 -0.75 4.18 4.32 1bqoB1 ILE 101 HB -0.09 -0.01 0.17 -0.04 1.89 1.92 1bqoB1 ILE 101 HG12 0.03 -0.01 0.01 -0.04 1.49 1.47 1bqoB1 ILE 101 HG13 0.07 -0.06 -0.03 -0.04 1.21 1.16 1bqoB1 ILE 101 HG23 -0.45 -0.00 -0.06 -0.04 0.93 0.38 1bqoB1 ILE 101 HD13 0.03 0.01 -0.14 -0.04 0.88 0.73 1bqoB1 VAL 102 H -0.04 0.66 0.37 -0.55 8.24 8.68 1bqoB1 VAL 102 HA -0.01 0.05 0.41 -0.75 4.13 3.83 1bqoB1 VAL 102 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 1bqoB1 VAL 102 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.87 1bqoB1 VAL 102 HG23 0.03 0.03 -0.01 -0.04 0.95 0.95 1bqoB1 ASN 103 H -0.08 0.22 0.14 -0.55 8.53 8.26 1bqoB1 ASN 103 HA 0.03 0.18 0.64 -0.75 4.76 4.85 1bqoB1 ASN 103 HB2 0.10 -0.02 0.19 -0.04 2.88 3.10 1bqoB1 ASN 103 HB3 0.06 0.10 -0.10 -0.04 2.79 2.82 1bqoB1 ASN 103 HD21 0.15 0.42 0.15 -0.04 7.03 7.70 1bqoB1 ASN 103 HD22 0.11 0.01 0.04 -0.04 7.74 7.85 1bqoB1 TYR 104 H 0.16 0.22 0.18 -0.55 8.29 8.30 1bqoB1 TYR 104 HA 0.03 0.16 1.02 -0.75 4.56 5.02 1bqoB1 TYR 104 HB2 -0.01 0.00 0.02 -0.04 3.06 3.03 1bqoB1 TYR 104 HB3 -0.08 0.09 0.01 -0.04 2.98 2.96 1bqoB1 TYR 104 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.08 1bqoB1 TYR 104 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 1bqoB1 THR 105 H -0.53 0.10 0.16 -0.55 8.28 7.46 1bqoB1 THR 105 HA -0.29 0.21 0.63 -0.75 4.39 4.18 1bqoB1 THR 105 HB -1.64 0.04 0.10 -0.04 4.32 2.77 1bqoB1 THR 105 HG23 -0.32 -0.06 0.04 -0.04 1.22 0.85 1bqoB1 PRO 106 HA -0.02 0.13 0.51 -0.51 4.44 4.55 1bqoB1 PRO 106 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 1bqoB1 PRO 106 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1bqoB1 PRO 106 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 1bqoB1 PRO 106 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1bqoB1 PRO 106 HD2 -0.03 0.08 0.28 -0.04 3.68 3.97 1bqoB1 PRO 106 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 1bqoB1 ASP 107 H -0.03 -0.00 -0.32 -0.55 8.40 7.50 1bqoB1 ASP 107 HA -0.00 0.07 0.22 -0.75 4.63 4.17 1bqoB1 ASP 107 HB2 0.09 -0.08 0.05 -0.04 2.71 2.72 1bqoB1 ASP 107 HB3 0.04 0.15 0.07 -0.04 2.70 2.92 1bqoB1 LEU 108 H -0.04 0.19 -0.22 -0.55 8.37 7.76 1bqoB1 LEU 108 HA 0.00 0.22 0.90 -0.75 4.35 4.71 1bqoB1 LEU 108 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.49 1bqoB1 LEU 108 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 1bqoB1 LEU 108 HG 0.07 0.19 -0.44 -0.04 1.64 1.41 1bqoB1 LEU 108 HD13 0.10 -0.05 -0.31 -0.04 0.93 0.63 1bqoB1 LEU 108 HD23 0.04 -0.06 -0.02 -0.04 0.89 0.81 1bqoB1 PRO 109 HA -0.04 0.15 0.46 -0.51 4.44 4.49 1bqoB1 PRO 109 HB2 -0.03 -0.08 0.06 -0.04 2.28 2.19 1bqoB1 PRO 109 HB3 -0.02 0.12 0.12 -0.04 2.02 2.19 1bqoB1 PRO 109 HG2 -0.01 -0.13 0.03 -0.04 2.03 1.89 1bqoB1 PRO 109 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 1bqoB1 PRO 109 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1bqoB1 PRO 109 HD3 -0.01 0.22 0.15 -0.04 3.65 3.98 1bqoB1 LYS 110 H -0.11 0.18 0.17 -0.55 8.42 8.10 1bqoB1 LYS 110 HA -0.18 0.14 0.47 -0.75 4.32 4.01 1bqoB1 LYS 110 HB2 -0.20 -0.04 0.19 -0.04 1.87 1.78 1bqoB1 LYS 110 HB3 -0.46 0.05 0.02 -0.04 1.79 1.36 1bqoB1 LYS 110 HG2 -0.73 0.04 0.05 -0.04 1.46 0.77 1bqoB1 LYS 110 HG3 -0.25 0.01 0.11 -0.04 1.46 1.28 1bqoB1 LYS 110 HD2 -0.23 0.01 0.04 -0.04 1.69 1.47 1bqoB1 LYS 110 HD3 -0.49 0.01 0.01 -0.04 1.68 1.17 1bqoB1 LYS 110 HE2 -0.62 -0.01 -0.02 -0.04 2.99 2.30 1bqoB1 LYS 110 HE3 -0.18 0.02 0.00 -0.04 2.99 2.79 1bqoB1 ASP 111 H -0.05 0.16 -0.00 -0.55 8.40 7.95 1bqoB1 ASP 111 HA 0.03 0.08 0.35 -0.75 4.63 4.34 1bqoB1 ASP 111 HB2 0.02 0.05 0.10 -0.04 2.71 2.83 1bqoB1 ASP 111 HB3 -0.00 0.04 0.09 -0.04 2.70 2.79 1bqoB1 ALA 112 H 0.00 0.15 -0.75 -0.55 8.40 7.25 1bqoB1 ALA 112 HA 0.02 0.09 0.46 -0.75 4.34 4.15 1bqoB1 ALA 112 HB3 0.02 0.05 0.01 -0.04 1.41 1.44 1bqoB1 VAL 113 H 0.07 0.43 -0.05 -0.55 8.24 8.13 1bqoB1 VAL 113 HA 0.05 -0.01 0.29 -0.75 4.13 3.71 1bqoB1 VAL 113 HB 0.31 0.14 0.20 -0.04 2.12 2.73 1bqoB1 VAL 113 HG13 0.16 0.00 -0.13 -0.04 0.97 0.96 1bqoB1 VAL 113 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 1bqoB1 ASP 114 H 0.16 0.46 -0.10 -0.55 8.40 8.36 1bqoB1 ASP 114 HA 0.13 0.04 0.27 -0.75 4.63 4.31 1bqoB1 ASP 114 HB2 0.09 0.04 0.10 -0.04 2.71 2.90 1bqoB1 ASP 114 HB3 0.12 0.01 -0.03 -0.04 2.70 2.76 1bqoB1 SER 115 H 0.05 0.49 -0.34 -0.55 8.46 8.11 1bqoB1 SER 115 HA 0.02 -0.01 0.44 -0.75 4.49 4.19 1bqoB1 SER 115 HB2 0.01 0.11 0.17 -0.04 3.95 4.20 1bqoB1 SER 115 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.85 1bqoB1 ALA 116 H 0.03 0.56 -0.16 -0.55 8.40 8.28 1bqoB1 ALA 116 HA 0.05 0.03 0.56 -0.75 4.34 4.22 1bqoB1 ALA 116 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 1bqoB1 VAL 117 H -0.00 0.47 -0.25 -0.55 8.24 7.91 1bqoB1 VAL 117 HA -0.08 0.06 0.44 -0.75 4.13 3.79 1bqoB1 VAL 117 HB -0.00 0.15 0.10 -0.04 2.12 2.33 1bqoB1 VAL 117 HG13 -0.20 -0.01 -0.20 -0.04 0.97 0.52 1bqoB1 VAL 117 HG23 -0.11 0.02 -0.09 -0.04 0.95 0.72 1bqoB1 GLU 118 H -0.01 0.51 0.02 -0.55 8.60 8.57 1bqoB1 GLU 118 HA -0.15 0.06 0.41 -0.75 4.29 3.86 1bqoB1 GLU 118 HB2 0.00 0.05 0.12 -0.04 2.09 2.23 1bqoB1 GLU 118 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 1bqoB1 GLU 118 HG2 0.10 -0.02 0.00 -0.04 2.34 2.39 1bqoB1 GLU 118 HG3 0.06 0.27 0.07 -0.04 2.34 2.69 1bqoB1 LYS 119 H -0.01 0.46 -0.22 -0.55 8.42 8.09 1bqoB1 LYS 119 HA -0.01 0.03 0.46 -0.75 4.32 4.05 1bqoB1 LYS 119 HB2 -0.09 0.09 0.14 -0.04 1.87 1.97 1bqoB1 LYS 119 HB3 -0.28 -0.03 0.05 -0.04 1.79 1.48 1bqoB1 LYS 119 HG2 -0.13 -0.02 0.04 -0.04 1.46 1.31 1bqoB1 LYS 119 HG3 -0.05 -0.08 0.01 -0.04 1.46 1.30 1bqoB1 LYS 119 HD2 -0.09 0.24 0.04 -0.04 1.69 1.83 1bqoB1 LYS 119 HD3 -0.18 -0.06 0.01 -0.04 1.68 1.41 1bqoB1 LYS 119 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 1bqoB1 LYS 119 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.94 1bqoB1 ALA 120 H 0.09 0.29 -0.49 -0.55 8.40 7.74 1bqoB1 ALA 120 HA 0.12 0.02 0.37 -0.75 4.34 4.10 1bqoB1 ALA 120 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 1bqoB1 LEU 121 H -0.12 0.36 -0.35 -0.55 8.37 7.71 1bqoB1 LEU 121 HA -0.19 0.09 0.46 -0.75 4.35 3.96 1bqoB1 LEU 121 HB2 -0.31 0.10 0.13 -0.04 1.64 1.52 1bqoB1 LEU 121 HB3 -0.78 -0.03 -0.03 -0.04 1.64 0.76 1bqoB1 LEU 121 HG -0.50 0.25 0.00 -0.04 1.64 1.34 1bqoB1 LEU 121 HD13 -1.20 -0.04 -0.14 -0.04 0.93 -0.50 1bqoB1 LEU 121 HD23 -1.13 -0.00 -0.13 -0.04 0.89 -0.41 1bqoB1 LYS 122 H -0.01 0.52 -0.06 -0.55 8.42 8.31 1bqoB1 LYS 122 HA 0.08 0.02 0.32 -0.75 4.32 3.98 1bqoB1 LYS 122 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 1bqoB1 LYS 122 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1bqoB1 LYS 122 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1bqoB1 LYS 122 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 1bqoB1 LYS 122 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1bqoB1 LYS 122 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1bqoB1 LYS 122 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1bqoB1 LYS 122 HE3 -0.00 0.08 -0.27 -0.04 2.99 2.76 1bqoB1 VAL 123 H 0.02 0.37 -0.41 -0.55 8.24 7.67 1bqoB1 VAL 123 HA -0.04 -0.03 0.30 -0.75 4.13 3.61 1bqoB1 VAL 123 HB -0.36 0.23 0.04 -0.04 2.12 1.99 1bqoB1 VAL 123 HG13 -0.63 -0.03 -0.16 -0.04 0.97 0.11 1bqoB1 VAL 123 HG23 0.15 0.07 0.03 -0.04 0.95 1.16 1bqoB1 TRP 124 H 0.15 0.31 -0.31 -0.55 7.97 7.57 1bqoB1 TRP 124 HA 0.07 0.04 0.52 -0.75 4.62 4.50 1bqoB1 TRP 124 HB2 0.15 0.09 0.02 -0.04 3.23 3.45 1bqoB1 TRP 124 HB3 0.10 0.01 -0.01 -0.04 3.23 3.29 1bqoB1 TRP 124 HD1 -0.04 0.17 0.03 -0.04 7.22 7.33 1bqoB1 TRP 124 HE1 -0.03 0.15 0.03 -0.04 10.20 10.31 1bqoB1 TRP 124 HE3 0.05 0.05 -0.06 -0.04 7.59 7.59 1bqoB1 TRP 124 HZ2 -0.03 0.12 -0.04 -0.04 7.44 7.45 1bqoB1 TRP 124 HZ3 0.00 -0.04 -0.13 -0.04 7.13 6.93 1bqoB1 TRP 124 HH2 -0.01 -0.12 -0.04 -0.04 7.19 6.97 1bqoB1 GLU 125 H 0.26 0.37 -0.12 -0.55 8.60 8.56 1bqoB1 GLU 125 HA 0.15 0.18 0.42 -0.75 4.29 4.29 1bqoB1 GLU 125 HB2 0.14 -0.04 0.17 -0.04 2.09 2.32 1bqoB1 GLU 125 HB3 0.11 -0.02 0.05 -0.04 1.99 2.09 1bqoB1 GLU 125 HG2 0.28 0.22 -0.02 -0.04 2.34 2.78 1bqoB1 GLU 125 HG3 0.40 0.18 -0.12 -0.04 2.34 2.75 1bqoB1 GLU 126 H 0.09 0.54 -0.08 -0.55 8.60 8.60 1bqoB1 GLU 126 HA 0.05 -0.02 0.32 -0.75 4.29 3.89 1bqoB1 GLU 126 HB2 0.02 0.10 0.06 -0.04 2.09 2.24 1bqoB1 GLU 126 HB3 0.02 -0.08 0.08 -0.04 1.99 1.97 1bqoB1 GLU 126 HG2 0.03 -0.07 0.04 -0.04 2.34 2.30 1bqoB1 GLU 126 HG3 0.04 0.28 0.09 -0.04 2.34 2.71 1bqoB1 VAL 127 H 0.11 0.26 -0.64 -0.55 8.24 7.42 1bqoB1 VAL 127 HA 0.06 0.16 0.98 -0.75 4.13 4.58 1bqoB1 VAL 127 HB 0.08 -0.07 0.17 -0.04 2.12 2.26 1bqoB1 VAL 127 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.79 1bqoB1 VAL 127 HG23 0.19 0.02 -0.03 -0.04 0.95 1.09 1bqoB1 THR 128 H 0.09 0.62 0.05 -0.55 8.28 8.49 1bqoB1 THR 128 HA 0.09 0.39 0.68 -0.75 4.39 4.79 1bqoB1 THR 128 HB 0.08 0.05 0.11 -0.04 4.32 4.52 1bqoB1 THR 128 HG23 0.18 -0.03 -0.30 -0.04 1.22 1.03 1bqoB1 PRO 129 HA 0.01 0.05 0.61 -0.51 4.44 4.61 1bqoB1 PRO 129 HB2 0.01 -0.10 0.17 -0.04 2.28 2.33 1bqoB1 PRO 129 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1bqoB1 PRO 129 HG2 0.03 -0.04 -0.03 -0.04 2.03 1.96 1bqoB1 PRO 129 HG3 0.07 0.13 0.06 -0.04 2.03 2.25 1bqoB1 PRO 129 HD2 0.09 0.02 0.09 -0.04 3.68 3.84 1bqoB1 PRO 129 HD3 0.08 0.45 -0.15 -0.04 3.65 3.98 1bqoB1 LEU 130 H -0.08 0.06 -0.57 -0.55 8.37 7.23 1bqoB1 LEU 130 HA -0.27 0.29 0.58 -0.75 4.35 4.19 1bqoB1 LEU 130 HB2 -0.19 -0.02 -0.04 -0.04 1.64 1.35 1bqoB1 LEU 130 HB3 -0.65 -0.03 -0.10 -0.04 1.64 0.82 1bqoB1 LEU 130 HG -0.45 -0.01 -0.00 -0.04 1.64 1.13 1bqoB1 LEU 130 HD13 -0.63 -0.00 -0.05 -0.04 0.93 0.20 1bqoB1 LEU 130 HD23 -0.77 0.02 0.01 -0.04 0.89 0.11 1bqoB1 THR 131 H -0.34 0.40 0.40 -0.55 8.28 8.19 1bqoB1 THR 131 HA -0.09 0.16 0.89 -0.75 4.39 4.60 1bqoB1 THR 131 HB 0.13 -0.06 0.07 -0.04 4.32 4.43 1bqoB1 THR 131 HG23 0.02 0.04 -0.16 -0.04 1.22 1.08 1bqoB1 PHE 132 H 0.11 0.20 0.20 -0.55 8.34 8.29 1bqoB1 PHE 132 HA -0.42 0.42 1.12 -0.75 4.62 4.98 1bqoB1 PHE 132 HB2 -0.06 -0.07 -0.04 -0.04 3.15 2.94 1bqoB1 PHE 132 HB3 -0.00 -0.03 -0.07 -0.04 3.06 2.92 1bqoB1 PHE 132 HD2 -0.12 -0.03 -0.20 -0.04 7.28 6.89 1bqoB1 PHE 132 HE2 -0.11 0.05 -0.15 -0.04 7.38 7.13 1bqoB1 PHE 132 HZ -0.13 0.06 -0.14 -0.04 7.32 7.07 1bqoB1 SER 133 H 0.05 0.54 0.41 -0.55 8.46 8.91 1bqoB1 SER 133 HA 0.18 0.14 0.92 -0.75 4.49 4.98 1bqoB1 SER 133 HB2 0.28 -0.01 -0.05 -0.04 3.95 4.13 1bqoB1 SER 133 HB3 0.12 0.01 -0.08 -0.04 3.93 3.94 1bqoB1 ARG 134 H -0.07 0.16 0.17 -0.55 8.46 8.16 1bqoB1 ARG 134 HA -0.88 0.29 1.01 -0.75 4.34 4.01 1bqoB1 ARG 134 HB2 -0.83 -0.03 0.02 -0.04 1.90 1.02 1bqoB1 ARG 134 HB3 -0.29 -0.04 0.14 -0.04 1.80 1.57 1bqoB1 ARG 134 HG2 -1.10 0.04 -0.31 -0.04 1.67 0.25 1bqoB1 ARG 134 HG3 -0.94 0.08 0.04 -0.04 1.67 0.81 1bqoB1 ARG 134 HD2 -0.15 -0.02 -0.04 -0.04 3.22 2.96 1bqoB1 ARG 134 HD3 -0.18 -0.03 -0.04 -0.04 3.22 2.93 1bqoB1 LEU 135 H -0.41 0.58 0.38 -0.55 8.37 8.37 1bqoB1 LEU 135 HA -0.08 0.09 0.75 -0.75 4.35 4.35 1bqoB1 LEU 135 HB2 -0.14 0.00 0.01 -0.04 1.64 1.47 1bqoB1 LEU 135 HB3 -0.07 0.09 -0.10 -0.04 1.64 1.51 1bqoB1 LEU 135 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1bqoB1 LEU 135 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.68 1bqoB1 LEU 135 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 1bqoB1 TYR 136 H 0.13 0.13 0.18 -0.55 8.29 8.18 1bqoB1 TYR 136 HA -0.02 0.23 0.91 -0.75 4.56 4.93 1bqoB1 TYR 136 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 1bqoB1 TYR 136 HB3 0.01 0.00 0.17 -0.04 2.98 3.11 1bqoB1 TYR 136 HD2 -0.00 0.01 -0.00 -0.04 7.15 7.11 1bqoB1 TYR 136 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 1bqoB1 GLU 137 H 0.03 0.23 0.03 -0.55 8.60 8.34 1bqoB1 GLU 137 HA 0.04 0.14 0.54 -0.75 4.29 4.25 1bqoB1 GLU 137 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 1bqoB1 GLU 137 HB3 0.06 0.15 -0.16 -0.04 1.99 2.00 1bqoB1 GLU 137 HG2 0.07 -0.11 -0.14 -0.04 2.34 2.12 1bqoB1 GLU 137 HG3 0.04 0.02 -0.22 -0.04 2.34 2.14 1bqoB1 GLY 138 H 0.02 0.10 0.09 -0.55 8.43 8.09 1bqoB1 GLY 138 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 1bqoB1 GLY 138 HA3 0.01 0.11 0.46 -0.51 4.01 4.09 1bqoB1 GLU 139 H 0.01 0.11 0.09 -0.55 8.60 8.27 1bqoB1 GLU 139 HA 0.01 0.14 0.70 -0.75 4.29 4.39 1bqoB1 GLU 139 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 1bqoB1 GLU 139 HB3 0.02 0.14 -0.04 -0.04 1.99 2.07 1bqoB1 GLU 139 HG2 0.01 -0.12 -0.04 -0.04 2.34 2.16 1bqoB1 GLU 139 HG3 0.01 -0.00 0.00 -0.04 2.34 2.32 1bqoB1 ALA 140 H 0.00 0.18 0.03 -0.55 8.40 8.06 1bqoB1 ALA 140 HA -0.02 0.09 0.64 -0.75 4.34 4.30 1bqoB1 ALA 140 HB3 -0.03 -0.01 -0.37 -0.04 1.41 0.96 1bqoB1 ASP 141 H -0.06 0.01 0.11 -0.55 8.40 7.91 1bqoB1 ASP 141 HA 0.07 0.06 0.34 -0.75 4.63 4.35 1bqoB1 ASP 141 HB2 -0.32 0.05 0.28 -0.04 2.71 2.69 1bqoB1 ASP 141 HB3 -0.68 0.12 0.09 -0.04 2.70 2.18 1bqoB1 ILE 142 H 0.01 0.39 0.01 -0.55 8.25 8.11 1bqoB1 ILE 142 HA 0.11 0.41 0.73 -0.75 4.18 4.67 1bqoB1 ILE 142 HB 0.07 -0.16 0.21 -0.04 1.89 1.98 1bqoB1 ILE 142 HG12 0.14 0.34 0.01 -0.04 1.49 1.94 1bqoB1 ILE 142 HG13 -0.04 -0.13 -0.05 -0.04 1.21 0.95 1bqoB1 ILE 142 HG23 0.05 0.03 -0.10 -0.04 0.93 0.88 1bqoB1 ILE 142 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.78 1bqoB1 MET 143 H 0.08 0.33 0.05 -0.55 8.47 8.38 1bqoB1 MET 143 HA 0.05 0.06 0.82 -0.75 4.52 4.69 1bqoB1 MET 143 HB2 0.09 -0.00 0.13 -0.04 2.15 2.32 1bqoB1 MET 143 HB3 0.07 -0.03 0.03 -0.04 2.03 2.05 1bqoB1 MET 143 HG2 0.05 0.28 -0.12 -0.04 2.63 2.80 1bqoB1 MET 143 HG3 0.05 -0.04 -0.03 -0.04 2.56 2.49 1bqoB1 MET 143 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1bqoB1 ILE 144 H 0.04 0.67 0.39 -0.55 8.25 8.80 1bqoB1 ILE 144 HA 0.11 0.33 1.09 -0.75 4.18 4.95 1bqoB1 ILE 144 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 1bqoB1 ILE 144 HG12 0.10 0.05 -0.12 -0.04 1.49 1.47 1bqoB1 ILE 144 HG13 0.08 0.05 -0.26 -0.04 1.21 1.03 1bqoB1 ILE 144 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1bqoB1 ILE 144 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 1bqoB1 SER 145 H 0.12 0.66 0.39 -0.55 8.46 9.08 1bqoB1 SER 145 HA -0.05 0.07 0.90 -0.75 4.49 4.65 1bqoB1 SER 145 HB2 0.05 0.02 0.01 -0.04 3.95 3.99 1bqoB1 SER 145 HB3 0.07 0.01 -0.27 -0.04 3.93 3.70 1bqoB1 PHE 146 H 0.19 0.17 0.11 -0.55 8.34 8.25 1bqoB1 PHE 146 HA 0.08 0.18 0.94 -0.75 4.62 5.08 1bqoB1 PHE 146 HB2 0.01 -0.00 -0.03 -0.04 3.15 3.08 1bqoB1 PHE 146 HB3 0.05 0.04 0.02 -0.04 3.06 3.13 1bqoB1 PHE 146 HD2 -0.15 0.10 -0.16 -0.04 7.28 7.03 1bqoB1 PHE 146 HE2 -0.79 0.04 -0.03 -0.04 7.38 6.57 1bqoB1 PHE 146 HZ -0.50 -0.02 -0.05 -0.04 7.32 6.71 1bqoB1 ALA 147 H 0.12 0.59 0.27 -0.55 8.40 8.83 1bqoB1 ALA 147 HA 0.09 0.26 0.92 -0.75 4.34 4.85 1bqoB1 ALA 147 HB3 -0.18 0.01 -0.16 -0.04 1.41 1.04 1bqoB1 VAL 148 H 0.13 0.35 0.04 -0.55 8.24 8.22 1bqoB1 VAL 148 HA 0.14 0.01 0.68 -0.75 4.13 4.22 1bqoB1 VAL 148 HB 0.10 0.03 -0.00 -0.04 2.12 2.21 1bqoB1 VAL 148 HG13 0.09 0.00 -0.18 -0.04 0.97 0.84 1bqoB1 VAL 148 HG23 0.08 -0.01 -0.21 -0.04 0.95 0.77 1bqoB1 ARG 149 H 0.22 0.11 0.03 -0.55 8.46 8.26 1bqoB1 ARG 149 HA 0.21 0.43 0.39 -0.75 4.34 4.61 1bqoB1 ARG 149 HB2 0.11 0.07 -0.04 -0.04 1.90 2.00 1bqoB1 ARG 149 HB3 0.10 0.00 0.15 -0.04 1.80 2.01 1bqoB1 ARG 149 HG2 0.09 -0.10 -0.11 -0.04 1.67 1.51 1bqoB1 ARG 149 HG3 0.07 0.01 -0.02 -0.04 1.67 1.70 1bqoB1 ARG 149 HD2 0.10 0.09 0.03 -0.04 3.22 3.40 1bqoB1 ARG 149 HD3 0.12 -0.08 -0.15 -0.04 3.22 3.07 1bqoB1 GLU 150 H 0.11 0.13 0.18 -0.55 8.60 8.48 1bqoB1 GLU 150 HA 0.07 0.01 0.72 -0.75 4.29 4.34 1bqoB1 GLU 150 HB2 0.05 0.01 0.20 -0.04 2.09 2.32 1bqoB1 GLU 150 HB3 0.02 -0.01 0.03 -0.04 1.99 1.98 1bqoB1 GLU 150 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 1bqoB1 GLU 150 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 1bqoB1 HIS 151 H -0.18 0.06 0.13 -0.55 8.41 7.87 1bqoB1 HIS 151 HA 0.03 0.24 0.87 -0.75 4.63 5.02 1bqoB1 HIS 151 HB2 0.01 0.02 0.10 -0.04 3.26 3.35 1bqoB1 HIS 151 HB3 0.08 0.04 -0.24 -0.04 3.20 3.04 1bqoB1 HIS 151 HD2 -0.29 0.03 -0.19 -0.04 6.97 6.48 1bqoB1 HIS 151 HE1 -0.55 0.22 -0.08 -0.04 7.75 7.29 1bqoB1 GLY 152 H -0.16 0.04 0.06 -0.55 8.43 7.82 1bqoB1 GLY 152 HA2 -0.05 0.02 0.20 -0.51 4.01 3.68 1bqoB1 GLY 152 HA3 -0.04 0.22 0.49 -0.51 4.01 4.17 1bqoB1 ASP 153 H -0.32 -0.02 -0.05 -0.55 8.40 7.47 1bqoB1 ASP 153 HA -0.01 0.26 0.83 -0.75 4.63 4.96 1bqoB1 ASP 153 HB2 -0.00 -0.07 0.10 -0.04 2.71 2.70 1bqoB1 ASP 153 HB3 0.01 0.11 -0.18 -0.04 2.70 2.61 1bqoB1 PHE 154 H 0.01 0.17 0.08 -0.55 8.34 8.05 1bqoB1 PHE 154 HA -0.28 0.10 0.29 -0.75 4.62 3.97 1bqoB1 PHE 154 HB2 -0.72 0.01 0.07 -0.04 3.15 2.46 1bqoB1 PHE 154 HB3 -0.89 0.04 0.04 -0.04 3.06 2.20 1bqoB1 PHE 154 HD2 -0.21 -0.06 -0.08 -0.04 7.28 6.89 1bqoB1 PHE 154 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.23 1bqoB1 PHE 154 HZ -0.09 0.00 -0.01 -0.04 7.32 7.18 1bqoB1 TYR 155 H 0.01 0.02 -0.37 -0.55 8.29 7.39 1bqoB1 TYR 155 HA 0.05 0.33 1.14 -0.75 4.56 5.33 1bqoB1 TYR 155 HB2 0.01 -0.05 0.05 -0.04 3.06 3.03 1bqoB1 TYR 155 HB3 0.08 0.07 -0.06 -0.04 2.98 3.03 1bqoB1 TYR 155 HD2 -0.08 0.03 -0.08 -0.04 7.15 6.98 1bqoB1 TYR 155 HE2 0.04 0.02 -0.05 -0.04 6.85 6.81 1bqoB1 PRO 156 HA 0.10 0.11 0.36 -0.51 4.44 4.50 1bqoB1 PRO 156 HB2 0.10 0.03 -0.15 -0.04 2.28 2.21 1bqoB1 PRO 156 HB3 0.09 -0.05 -0.24 -0.04 2.02 1.78 1bqoB1 PRO 156 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 1bqoB1 PRO 156 HG3 0.01 -0.02 -0.03 -0.04 2.03 1.95 1bqoB1 PRO 156 HD2 0.11 0.10 0.13 -0.04 3.68 3.98 1bqoB1 PRO 156 HD3 0.02 0.31 -0.04 -0.04 3.65 3.91 1bqoB1 PHE 157 H 0.26 0.40 0.15 -0.55 8.34 8.60 1bqoB1 PHE 157 HA 0.09 0.12 0.49 -0.75 4.62 4.57 1bqoB1 PHE 157 HB2 0.06 -0.14 0.05 -0.04 3.15 3.08 1bqoB1 PHE 157 HB3 0.03 -0.01 0.00 -0.04 3.06 3.04 1bqoB1 PHE 157 HD2 -0.15 -0.04 -0.24 -0.04 7.28 6.82 1bqoB1 PHE 157 HE2 -0.44 -0.03 -0.34 -0.04 7.38 6.53 1bqoB1 PHE 157 HZ -0.45 0.10 -0.29 -0.04 7.32 6.63 1bqoB1 ASP 158 H 0.23 0.16 0.18 -0.55 8.40 8.43 1bqoB1 ASP 158 HA 0.11 0.10 0.49 -0.75 4.63 4.58 1bqoB1 ASP 158 HB2 0.06 0.00 -0.09 -0.04 2.71 2.65 1bqoB1 ASP 158 HB3 0.09 0.01 0.08 -0.04 2.70 2.83 1bqoB1 GLY 159 H 0.07 0.20 0.03 -0.55 8.43 8.18 1bqoB1 GLY 159 HA2 0.03 -0.05 0.26 -0.51 4.01 3.74 1bqoB1 GLY 159 HA3 0.03 0.24 0.77 -0.51 4.01 4.54 1bqoB1 PRO 160 HA -0.09 0.14 0.27 -0.51 4.44 4.25 1bqoB1 PRO 160 HB2 -0.04 -0.02 0.22 -0.04 2.28 2.40 1bqoB1 PRO 160 HB3 -0.06 0.08 0.17 -0.04 2.02 2.17 1bqoB1 PRO 160 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1bqoB1 PRO 160 HG3 -0.03 0.07 0.12 -0.04 2.03 2.15 1bqoB1 PRO 160 HD2 -0.01 0.13 0.10 -0.04 3.68 3.86 1bqoB1 PRO 160 HD3 0.00 0.07 0.24 -0.04 3.65 3.92 1bqoB1 GLY 161 H -0.08 0.60 0.20 -0.55 8.43 8.60 1bqoB1 GLY 161 HA2 -0.10 0.00 0.25 -0.51 4.01 3.65 1bqoB1 GLY 161 HA3 -0.05 0.11 0.48 -0.51 4.01 4.04 1bqoB1 ASN 162 H -0.05 0.11 0.06 -0.55 8.53 8.11 1bqoB1 ASN 162 HA -0.03 0.03 0.34 -0.75 4.76 4.34 1bqoB1 ASN 162 HB2 0.01 0.16 -0.17 -0.04 2.88 2.84 1bqoB1 ASN 162 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 1bqoB1 ASN 162 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1bqoB1 ASN 162 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1bqoB1 VAL 163 H 0.04 0.07 0.22 -0.55 8.24 8.01 1bqoB1 VAL 163 HA 0.03 0.01 0.41 -0.75 4.13 3.83 1bqoB1 VAL 163 HB 0.17 -0.10 0.22 -0.04 2.12 2.37 1bqoB1 VAL 163 HG13 0.23 0.02 -0.14 -0.04 0.97 1.03 1bqoB1 VAL 163 HG23 0.08 0.02 0.08 -0.04 0.95 1.09 1bqoB1 LEU 164 H 0.01 0.12 0.28 -0.55 8.37 8.23 1bqoB1 LEU 164 HA -0.09 0.16 0.81 -0.75 4.35 4.48 1bqoB1 LEU 164 HB2 0.06 0.00 0.08 -0.04 1.64 1.74 1bqoB1 LEU 164 HB3 0.03 -0.06 0.04 -0.04 1.64 1.60 1bqoB1 LEU 164 HG -0.10 0.15 0.08 -0.04 1.64 1.74 1bqoB1 LEU 164 HD13 -0.33 -0.02 -0.01 -0.04 0.93 0.52 1bqoB1 LEU 164 HD23 -0.24 -0.01 -0.17 -0.04 0.89 0.42 1bqoB1 ALA 165 H 0.07 0.22 0.18 -0.55 8.40 8.33 1bqoB1 ALA 165 HA -0.09 0.03 0.52 -0.75 4.34 4.05 1bqoB1 ALA 165 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.26 1bqoB1 HIS 166 H 0.01 0.60 0.31 -0.55 8.41 8.79 1bqoB1 HIS 166 HA -0.04 0.11 0.55 -0.75 4.63 4.49 1bqoB1 HIS 166 HB2 -0.21 0.07 0.08 -0.04 3.26 3.17 1bqoB1 HIS 166 HB3 0.02 0.04 -0.05 -0.04 3.20 3.17 1bqoB1 HIS 166 HD2 -0.06 0.00 -0.12 -0.04 6.97 6.75 1bqoB1 HIS 166 HE1 0.50 -0.06 -0.11 -0.04 7.75 8.04 1bqoB1 ALA 167 H -0.13 0.22 0.19 -0.55 8.40 8.14 1bqoB1 ALA 167 HA -0.19 0.31 1.08 -0.75 4.34 4.79 1bqoB1 ALA 167 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 1bqoB1 TYR 168 H 0.03 0.50 0.21 -0.55 8.29 8.47 1bqoB1 TYR 168 HA -0.20 0.11 0.88 -0.75 4.56 4.59 1bqoB1 TYR 168 HB2 -0.14 -0.02 0.28 -0.04 3.06 3.14 1bqoB1 TYR 168 HB3 -0.20 0.02 0.06 -0.04 2.98 2.82 1bqoB1 TYR 168 HD2 -0.22 0.06 0.00 -0.04 7.15 6.95 1bqoB1 TYR 168 HE2 -0.19 -0.05 -0.09 -0.04 6.85 6.48 1bqoB1 ALA 169 H -0.38 0.03 0.12 -0.55 8.40 7.62 1bqoB1 ALA 169 HA -0.39 0.34 0.30 -0.75 4.34 3.83 1bqoB1 ALA 169 HB3 -1.04 -0.01 0.07 -0.04 1.41 0.40 1bqoB1 PRO 170 HA -0.71 0.08 0.35 -0.51 4.44 3.66 1bqoB1 PRO 170 HB2 -0.62 -0.07 -0.31 -0.04 2.28 1.24 1bqoB1 PRO 170 HB3 -1.87 -0.02 -0.20 -0.04 2.02 -0.10 1bqoB1 PRO 170 HG2 -0.06 0.18 -0.45 -0.04 2.03 1.66 1bqoB1 PRO 170 HG3 0.05 0.31 -0.31 -0.04 2.03 2.04 1bqoB1 PRO 170 HD2 -0.23 0.05 0.01 -0.04 3.68 3.47 1bqoB1 PRO 170 HD3 -0.09 0.22 0.06 -0.04 3.65 3.80 1bqoB1 GLY 171 H -1.43 0.30 0.09 -0.55 8.43 6.84 1bqoB1 GLY 171 HA2 -0.50 -0.03 0.26 -0.51 4.01 3.23 1bqoB1 GLY 171 HA3 -0.35 0.13 0.62 -0.51 4.01 3.90 1bqoB1 PRO 172 HA 0.06 0.16 0.66 -0.51 4.44 4.80 1bqoB1 PRO 172 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.27 1bqoB1 PRO 172 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1bqoB1 PRO 172 HG2 -0.09 -0.01 -0.00 -0.04 2.03 1.89 1bqoB1 PRO 172 HG3 -0.07 0.02 0.06 -0.04 2.03 2.01 1bqoB1 PRO 172 HD2 -0.16 0.13 0.20 -0.04 3.68 3.81 1bqoB1 PRO 172 HD3 -0.13 0.12 0.18 -0.04 3.65 3.77 1bqoB1 GLY 173 H 0.02 0.08 0.16 -0.55 8.43 8.15 1bqoB1 GLY 173 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.83 1bqoB1 GLY 173 HA3 -0.08 -0.03 0.26 -0.51 4.01 3.65 1bqoB1 ILE 174 H -0.18 0.06 0.18 -0.55 8.25 7.76 1bqoB1 ILE 174 HA -0.13 0.06 0.21 -0.75 4.18 3.56 1bqoB1 ILE 174 HB -0.26 -0.04 0.11 -0.04 1.89 1.65 1bqoB1 ILE 174 HG12 -1.12 0.00 0.05 -0.04 1.49 0.39 1bqoB1 ILE 174 HG13 -0.18 0.02 0.05 -0.04 1.21 1.06 1bqoB1 ILE 174 HG23 -0.61 -0.01 -0.10 -0.04 0.93 0.17 1bqoB1 ILE 174 HD13 -0.25 -0.02 -0.03 -0.04 0.88 0.55 1bqoB1 ASN 175 H -0.16 0.30 -0.66 -0.55 8.53 7.46 1bqoB1 ASN 175 HA -0.10 -0.09 0.45 -0.75 4.76 4.26 1bqoB1 ASN 175 HB2 -0.16 0.08 -0.46 -0.04 2.88 2.31 1bqoB1 ASN 175 HB3 -0.23 0.23 -0.36 -0.04 2.79 2.39 1bqoB1 ASN 175 HD21 -0.19 -0.13 -0.03 -0.04 7.03 6.64 1bqoB1 ASN 175 HD22 -0.17 0.45 0.03 -0.04 7.74 8.01 1bqoB1 GLY 176 H 0.04 0.31 -0.18 -0.55 8.43 8.06 1bqoB1 GLY 176 HA2 0.22 0.14 0.29 -0.51 4.01 4.15 1bqoB1 GLY 176 HA3 0.46 0.06 0.42 -0.51 4.01 4.45 1bqoB1 ASP 177 H 0.11 0.25 -0.24 -0.55 8.40 7.97 1bqoB1 ASP 177 HA 0.08 0.05 0.86 -0.75 4.63 4.87 1bqoB1 ASP 177 HB2 0.01 -0.02 0.07 -0.04 2.71 2.72 1bqoB1 ASP 177 HB3 0.07 0.11 0.17 -0.04 2.70 3.00 1bqoB1 ALA 178 H 0.04 0.52 0.29 -0.55 8.40 8.71 1bqoB1 ALA 178 HA -0.15 0.20 1.06 -0.75 4.34 4.70 1bqoB1 ALA 178 HB3 -0.08 -0.01 -0.09 -0.04 1.41 1.19 1bqoB1 HIS 179 H -0.13 0.69 0.30 -0.55 8.41 8.72 1bqoB1 HIS 179 HA -0.02 0.30 1.10 -0.75 4.63 5.25 1bqoB1 HIS 179 HB2 0.31 0.02 0.10 -0.04 3.26 3.65 1bqoB1 HIS 179 HB3 0.23 -0.08 -0.11 -0.04 3.20 3.20 1bqoB1 HIS 179 HD2 0.12 0.11 -0.30 -0.04 6.97 6.86 1bqoB1 HIS 179 HE1 0.25 -0.04 -0.14 -0.04 7.75 7.77 1bqoB1 PHE 180 H 0.05 0.57 0.39 -0.55 8.34 8.80 1bqoB1 PHE 180 HA -0.15 0.18 1.08 -0.75 4.62 4.97 1bqoB1 PHE 180 HB2 -0.90 -0.06 0.07 -0.04 3.15 2.23 1bqoB1 PHE 180 HB3 -0.94 0.04 -0.06 -0.04 3.06 2.06 1bqoB1 PHE 180 HD2 -0.74 0.10 -0.14 -0.04 7.28 6.47 1bqoB1 PHE 180 HE2 -0.24 0.00 -0.23 -0.04 7.38 6.87 1bqoB1 PHE 180 HZ -0.16 0.03 -0.12 -0.04 7.32 7.02 1bqoB1 ASP 181 H -0.31 0.60 0.26 -0.55 8.40 8.40 1bqoB1 ASP 181 HA -0.69 0.04 0.44 -0.75 4.63 3.67 1bqoB1 ASP 181 HB2 -1.24 0.00 -0.03 -0.04 2.71 1.40 1bqoB1 ASP 181 HB3 -0.23 0.07 0.28 -0.04 2.70 2.78 1bqoB1 ASP 182 H 0.11 0.85 0.53 -0.55 8.40 9.34 1bqoB1 ASP 182 HA 0.57 0.07 0.55 -0.75 4.63 5.07 1bqoB1 ASP 182 HB2 0.25 0.02 0.09 -0.04 2.71 3.03 1bqoB1 ASP 182 HB3 0.13 -0.00 -0.01 -0.04 2.70 2.78 1bqoB1 ASP 183 H -0.00 0.06 -0.35 -0.55 8.40 7.56 1bqoB1 ASP 183 HA -0.02 0.07 0.37 -0.75 4.63 4.31 1bqoB1 ASP 183 HB2 -0.04 0.03 -0.15 -0.04 2.71 2.51 1bqoB1 ASP 183 HB3 -0.04 -0.02 -0.23 -0.04 2.70 2.37 1bqoB1 GLU 184 H -0.14 0.25 -0.61 -0.55 8.60 7.56 1bqoB1 GLU 184 HA -0.31 0.10 0.64 -0.75 4.29 3.97 1bqoB1 GLU 184 HB2 -1.28 -0.00 -0.05 -0.04 2.09 0.71 1bqoB1 GLU 184 HB3 -0.72 -0.08 0.00 -0.04 1.99 1.15 1bqoB1 GLU 184 HG2 -0.20 0.12 0.07 -0.04 2.34 2.29 1bqoB1 GLU 184 HG3 -0.35 -0.02 0.09 -0.04 2.34 2.01 1bqoB1 GLN 185 H -0.38 0.14 0.03 -0.55 8.47 7.71 1bqoB1 GLN 185 HA -0.20 0.19 0.81 -0.75 4.36 4.41 1bqoB1 GLN 185 HB2 -0.14 0.06 0.04 -0.04 2.15 2.08 1bqoB1 GLN 185 HB3 -0.17 -0.07 0.19 -0.04 2.02 1.92 1bqoB1 GLN 185 HG2 -0.07 -0.01 -0.04 -0.04 2.40 2.24 1bqoB1 GLN 185 HG3 -0.07 -0.01 -0.20 -0.04 2.39 2.06 1bqoB1 GLN 185 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 1bqoB1 GLN 185 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1bqoB1 TRP 186 H -0.26 0.25 -0.01 -0.55 7.97 7.41 1bqoB1 TRP 186 HA -0.00 0.25 0.52 -0.75 4.62 4.64 1bqoB1 TRP 186 HB2 -0.05 -0.07 0.06 -0.04 3.23 3.13 1bqoB1 TRP 186 HB3 0.02 -0.05 0.01 -0.04 3.23 3.16 1bqoB1 TRP 186 HD1 -0.04 -0.07 0.03 -0.04 7.22 7.10 1bqoB1 TRP 186 HE1 0.12 0.13 -0.33 -0.04 10.20 10.09 1bqoB1 TRP 186 HE3 0.04 0.02 -0.18 -0.04 7.59 7.42 1bqoB1 TRP 186 HZ2 0.01 0.14 -0.02 -0.04 7.44 7.53 1bqoB1 TRP 186 HZ3 0.06 -0.01 -0.27 -0.04 7.13 6.87 1bqoB1 TRP 186 HH2 0.07 -0.00 -0.16 -0.04 7.19 7.05 1bqoB1 THR 187 H 0.23 0.54 0.34 -0.55 8.28 8.85 1bqoB1 THR 187 HA 0.10 0.25 0.86 -0.75 4.39 4.85 1bqoB1 THR 187 HB 0.05 -0.22 0.02 -0.04 4.32 4.13 1bqoB1 THR 187 HG23 -0.00 0.11 -0.34 -0.04 1.22 0.95 1bqoB1 LYS 188 H 0.06 0.19 0.14 -0.55 8.42 8.26 1bqoB1 LYS 188 HA 0.08 0.09 0.61 -0.75 4.32 4.35 1bqoB1 LYS 188 HB2 0.04 0.01 0.07 -0.04 1.87 1.94 1bqoB1 LYS 188 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 1bqoB1 LYS 188 HG2 0.01 0.02 0.01 -0.04 1.46 1.47 1bqoB1 LYS 188 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1bqoB1 LYS 188 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1bqoB1 LYS 188 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1bqoB1 LYS 188 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1bqoB1 LYS 188 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1bqoB1 ASP 189 H 0.06 -0.05 -0.17 -0.55 8.40 7.68 1bqoB1 ASP 189 HA 0.05 0.29 0.77 -0.75 4.63 4.99 1bqoB1 ASP 189 HB2 0.03 -0.04 0.14 -0.04 2.71 2.81 1bqoB1 ASP 189 HB3 0.03 0.08 -0.08 -0.04 2.70 2.69 1bqoB1 THR 190 H 0.05 0.17 0.04 -0.55 8.28 7.98 1bqoB1 THR 190 HA 0.11 0.23 0.72 -0.75 4.39 4.69 1bqoB1 THR 190 HB 0.05 0.05 0.06 -0.04 4.32 4.43 1bqoB1 THR 190 HG23 0.07 0.07 0.06 -0.04 1.22 1.39 1bqoB1 THR 191 H 0.04 -0.06 -0.38 -0.55 8.28 7.34 1bqoB1 THR 191 HA 0.02 0.20 0.57 -0.75 4.39 4.43 1bqoB1 THR 191 HB 0.00 0.07 0.04 -0.04 4.32 4.38 1bqoB1 THR 191 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1bqoB1 GLY 192 H 0.02 -0.06 -0.32 -0.55 8.43 7.53 1bqoB1 GLY 192 HA2 -0.07 0.24 0.73 -0.51 4.01 4.39 1bqoB1 GLY 192 HA3 -0.10 0.13 0.36 -0.51 4.01 3.89 1bqoB1 THR 193 H -0.23 0.63 0.10 -0.55 8.28 8.23 1bqoB1 THR 193 HA -0.30 0.23 0.89 -0.75 4.39 4.45 1bqoB1 THR 193 HB -1.01 -0.07 -0.04 -0.04 4.32 3.16 1bqoB1 THR 193 HG23 -0.54 0.02 -0.12 -0.04 1.22 0.55 1bqoB1 ASN 194 H 0.33 0.25 0.00 -0.55 8.53 8.57 1bqoB1 ASN 194 HA 0.22 0.22 0.63 -0.75 4.76 5.08 1bqoB1 ASN 194 HB2 0.23 0.16 0.02 -0.04 2.88 3.24 1bqoB1 ASN 194 HB3 0.29 -0.08 0.11 -0.04 2.79 3.08 1bqoB1 ASN 194 HD21 0.13 0.12 -0.22 -0.04 7.03 7.01 1bqoB1 ASN 194 HD22 0.14 0.25 -0.36 -0.04 7.74 7.73 1bqoB1 LEU 195 H 0.30 0.42 0.32 -0.55 8.37 8.87 1bqoB1 LEU 195 HA 0.25 0.07 0.30 -0.75 4.35 4.21 1bqoB1 LEU 195 HB2 0.23 -0.01 0.08 -0.04 1.64 1.91 1bqoB1 LEU 195 HB3 0.11 0.01 0.08 -0.04 1.64 1.80 1bqoB1 LEU 195 HG -0.18 0.02 -0.21 -0.04 1.64 1.22 1bqoB1 LEU 195 HD13 -0.94 -0.00 -0.05 -0.04 0.93 -0.10 1bqoB1 LEU 195 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1bqoB1 PHE 196 H 0.23 0.14 -0.11 -0.55 8.34 8.05 1bqoB1 PHE 196 HA -0.05 0.16 0.33 -0.75 4.62 4.31 1bqoB1 PHE 196 HB2 -0.06 0.02 0.10 -0.04 3.15 3.17 1bqoB1 PHE 196 HB3 -0.04 -0.04 0.06 -0.04 3.06 2.99 1bqoB1 PHE 196 HD2 -0.17 0.04 -0.10 -0.04 7.28 7.01 1bqoB1 PHE 196 HE2 -0.64 0.09 -0.30 -0.04 7.38 6.50 1bqoB1 PHE 196 HZ -0.58 0.02 -0.11 -0.04 7.32 6.61 1bqoB1 LEU 197 H 0.09 0.08 -0.27 -0.55 8.37 7.73 1bqoB1 LEU 197 HA -0.59 0.08 0.38 -0.75 4.35 3.47 1bqoB1 LEU 197 HB2 0.09 -0.05 0.08 -0.04 1.64 1.71 1bqoB1 LEU 197 HB3 0.22 0.07 0.07 -0.04 1.64 1.96 1bqoB1 LEU 197 HG 0.03 0.04 -0.04 -0.04 1.64 1.64 1bqoB1 LEU 197 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 1bqoB1 LEU 197 HD23 -0.10 -0.00 0.04 -0.04 0.89 0.78 1bqoB1 VAL 198 H 0.20 0.39 -0.19 -0.55 8.24 8.09 1bqoB1 VAL 198 HA 0.20 0.10 0.36 -0.75 4.13 4.03 1bqoB1 VAL 198 HB 0.39 0.05 -0.02 -0.04 2.12 2.49 1bqoB1 VAL 198 HG13 0.29 -0.00 -0.17 -0.04 0.97 1.05 1bqoB1 VAL 198 HG23 0.38 0.04 -0.06 -0.04 0.95 1.27 1bqoB1 ALA 199 H 0.07 0.57 -0.18 -0.55 8.40 8.32 1bqoB1 ALA 199 HA 0.35 -0.02 0.32 -0.75 4.34 4.25 1bqoB1 ALA 199 HB3 -0.04 0.02 0.02 -0.04 1.41 1.36 1bqoB1 ALA 200 H -0.22 0.52 -0.26 -0.55 8.40 7.90 1bqoB1 ALA 200 HA 0.18 0.10 0.35 -0.75 4.34 4.21 1bqoB1 ALA 200 HB3 -0.42 0.02 0.07 -0.04 1.41 1.04 1bqoB1 HIS 201 H 0.18 0.30 -0.34 -0.55 8.41 8.01 1bqoB1 HIS 201 HA 0.19 0.02 0.32 -0.75 4.63 4.41 1bqoB1 HIS 201 HB2 0.11 0.05 0.08 -0.04 3.26 3.47 1bqoB1 HIS 201 HB3 0.13 0.10 0.14 -0.04 3.20 3.53 1bqoB1 HIS 201 HD2 0.24 -0.05 -0.27 -0.04 6.97 6.85 1bqoB1 HIS 201 HE1 0.15 0.01 -0.53 -0.04 7.75 7.33 1bqoB1 GLU 202 H 0.22 0.54 -0.13 -0.55 8.60 8.68 1bqoB1 GLU 202 HA 0.25 0.03 0.38 -0.75 4.29 4.20 1bqoB1 GLU 202 HB2 0.09 0.06 0.06 -0.04 2.09 2.26 1bqoB1 GLU 202 HB3 -0.03 -0.05 -0.11 -0.04 1.99 1.76 1bqoB1 GLU 202 HG2 0.12 0.27 -0.11 -0.04 2.34 2.58 1bqoB1 GLU 202 HG3 -0.36 -0.07 -0.20 -0.04 2.34 1.66 1bqoB1 ILE 203 H 0.13 0.72 -0.09 -0.55 8.25 8.45 1bqoB1 ILE 203 HA 0.00 0.02 0.33 -0.75 4.18 3.79 1bqoB1 ILE 203 HB 0.17 0.10 -0.03 -0.04 1.89 2.09 1bqoB1 ILE 203 HG12 -0.03 -0.00 -0.10 -0.04 1.49 1.31 1bqoB1 ILE 203 HG13 0.06 -0.02 -0.05 -0.04 1.21 1.17 1bqoB1 ILE 203 HG23 -0.16 -0.00 -0.14 -0.04 0.93 0.59 1bqoB1 ILE 203 HD13 -0.12 -0.03 -0.19 -0.04 0.88 0.50 1bqoB1 GLY 204 H 0.03 0.38 -0.48 -0.55 8.43 7.82 1bqoB1 GLY 204 HA2 -1.06 0.02 0.54 -0.51 4.01 3.00 1bqoB1 GLY 204 HA3 -0.37 0.08 0.21 -0.51 4.01 3.43 1bqoB1 HIS 205 H -0.16 0.34 -0.19 -0.55 8.41 7.86 1bqoB1 HIS 205 HA 0.20 0.30 0.50 -0.75 4.63 4.87 1bqoB1 HIS 205 HB2 0.03 0.15 0.15 -0.04 3.26 3.55 1bqoB1 HIS 205 HB3 0.17 -0.05 -0.20 -0.04 3.20 3.07 1bqoB1 HIS 205 HD2 0.08 -0.13 -0.06 -0.04 6.97 6.81 1bqoB1 HIS 205 HE1 -0.68 -0.15 -0.11 -0.04 7.75 6.76 1bqoB1 SER 206 H 0.09 0.44 -0.09 -0.55 8.46 8.36 1bqoB1 SER 206 HA 0.15 0.25 0.30 -0.75 4.49 4.44 1bqoB1 SER 206 HB2 0.08 -0.00 -0.01 -0.04 3.95 3.97 1bqoB1 SER 206 HB3 0.20 0.07 0.05 -0.04 3.93 4.21 1bqoB1 LEU 207 H 0.02 0.16 -0.83 -0.55 8.37 7.17 1bqoB1 LEU 207 HA 0.45 0.13 0.92 -0.75 4.35 5.09 1bqoB1 LEU 207 HB2 -0.24 0.02 0.06 -0.04 1.64 1.45 1bqoB1 LEU 207 HB3 0.12 -0.05 0.10 -0.04 1.64 1.78 1bqoB1 LEU 207 HG -0.08 0.20 -0.11 -0.04 1.64 1.62 1bqoB1 LEU 207 HD13 -0.23 -0.04 -0.08 -0.04 0.93 0.53 1bqoB1 LEU 207 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 1bqoB1 GLY 208 H 0.16 0.26 0.02 -0.55 8.43 8.32 1bqoB1 GLY 208 HA2 0.31 -0.03 0.22 -0.51 4.01 4.00 1bqoB1 GLY 208 HA3 0.14 0.25 0.76 -0.51 4.01 4.66 1bqoB1 LEU 209 H 0.02 0.56 0.22 -0.55 8.37 8.63 1bqoB1 LEU 209 HA -0.03 0.15 1.02 -0.75 4.35 4.73 1bqoB1 LEU 209 HB2 -0.24 -0.04 -0.04 -0.04 1.64 1.29 1bqoB1 LEU 209 HB3 -0.12 0.08 -0.00 -0.04 1.64 1.56 1bqoB1 LEU 209 HG -0.15 0.05 -0.18 -0.04 1.64 1.33 1bqoB1 LEU 209 HD13 -0.13 -0.04 0.00 -0.04 0.93 0.73 1bqoB1 LEU 209 HD23 -0.05 -0.03 -0.13 -0.04 0.89 0.64 1bqoB1 PHE 210 H -0.07 0.56 0.24 -0.55 8.34 8.52 1bqoB1 PHE 210 HA -0.63 0.10 0.61 -0.75 4.62 3.96 1bqoB1 PHE 210 HB2 -0.85 -0.06 -0.47 -0.04 3.15 1.73 1bqoB1 PHE 210 HB3 -0.26 0.05 -0.38 -0.04 3.06 2.43 1bqoB1 PHE 210 HD2 -0.40 0.07 0.00 -0.04 7.28 6.91 1bqoB1 PHE 210 HE2 -0.08 -0.02 0.03 -0.04 7.38 7.27 1bqoB1 PHE 210 HZ -0.00 -0.03 0.04 -0.04 7.32 7.28 1bqoB1 HIS 211 H -1.96 0.04 0.09 -0.55 8.41 6.04 1bqoB1 HIS 211 HA -0.17 0.36 0.70 -0.75 4.63 4.76 1bqoB1 HIS 211 HB2 -0.73 -0.09 0.14 -0.04 3.26 2.55 1bqoB1 HIS 211 HB3 -0.23 0.07 0.12 -0.04 3.20 3.11 1bqoB1 HIS 211 HD2 0.13 0.17 -0.10 -0.04 6.97 7.13 1bqoB1 HIS 211 HE1 -0.05 -0.04 0.03 -0.04 7.75 7.65 1bqoB1 SER 212 H 0.13 0.49 0.02 -0.55 8.46 8.56 1bqoB1 SER 212 HA 0.12 0.17 0.51 -0.75 4.49 4.53 1bqoB1 SER 212 HB2 0.14 0.05 -0.05 -0.04 3.95 4.04 1bqoB1 SER 212 HB3 0.18 -0.04 -0.27 -0.04 3.93 3.76 1bqoB1 ALA 213 H 0.12 0.16 0.10 -0.55 8.40 8.23 1bqoB1 ALA 213 HA 0.19 0.19 0.70 -0.75 4.34 4.66 1bqoB1 ALA 213 HB3 0.07 0.01 0.05 -0.04 1.41 1.49 1bqoB1 ASN 214 H 0.07 0.07 0.05 -0.55 8.53 8.17 1bqoB1 ASN 214 HA -0.07 0.05 0.44 -0.75 4.76 4.42 1bqoB1 ASN 214 HB2 0.02 -0.06 0.07 -0.04 2.88 2.87 1bqoB1 ASN 214 HB3 -0.03 -0.08 0.05 -0.04 2.79 2.69 1bqoB1 ASN 214 HD21 0.04 0.10 0.03 -0.04 7.03 7.16 1bqoB1 ASN 214 HD22 0.00 -0.05 0.04 -0.04 7.74 7.69 1bqoB1 THR 215 H -0.24 0.13 0.21 -0.55 8.28 7.83 1bqoB1 THR 215 HA -1.33 0.21 0.40 -0.75 4.39 2.91 1bqoB1 THR 215 HB -0.25 0.02 0.06 -0.04 4.32 4.11 1bqoB1 THR 215 HG23 -0.32 0.03 0.07 -0.04 1.22 0.95 1bqoB1 GLU 216 H -0.13 -0.01 -0.20 -0.55 8.60 7.72 1bqoB1 GLU 216 HA -0.10 0.25 0.77 -0.75 4.29 4.45 1bqoB1 GLU 216 HB2 -0.09 -0.02 0.04 -0.04 2.09 1.98 1bqoB1 GLU 216 HB3 -0.07 -0.07 -0.00 -0.04 1.99 1.81 1bqoB1 GLU 216 HG2 -0.08 -0.03 0.04 -0.04 2.34 2.24 1bqoB1 GLU 216 HG3 -0.09 0.03 0.16 -0.04 2.34 2.40 1bqoB1 ALA 217 H -0.02 0.27 -0.39 -0.55 8.40 7.72 1bqoB1 ALA 217 HA 0.03 0.02 0.82 -0.75 4.34 4.45 1bqoB1 ALA 217 HB3 0.08 0.02 -0.04 -0.04 1.41 1.44 1bqoB1 LEU 218 H 0.09 0.03 0.22 -0.55 8.37 8.16 1bqoB1 LEU 218 HA 0.22 0.11 0.25 -0.75 4.35 4.18 1bqoB1 LEU 218 HB2 0.17 -0.00 0.15 -0.04 1.64 1.91 1bqoB1 LEU 218 HB3 0.17 -0.06 0.10 -0.04 1.64 1.82 1bqoB1 LEU 218 HG 0.30 0.06 -0.29 -0.04 1.64 1.67 1bqoB1 LEU 218 HD13 0.22 0.03 0.05 -0.04 0.93 1.19 1bqoB1 LEU 218 HD23 0.13 -0.03 -0.23 -0.04 0.89 0.72 1bqoB1 MET 219 H 0.18 -0.08 -0.31 -0.55 8.47 7.72 1bqoB1 MET 219 HA 0.10 0.21 0.56 -0.75 4.52 4.63 1bqoB1 MET 219 HB2 0.10 -0.10 0.03 -0.04 2.15 2.13 1bqoB1 MET 219 HB3 -0.03 0.25 0.15 -0.04 2.03 2.36 1bqoB1 MET 219 HG2 0.22 -0.17 -0.02 -0.04 2.63 2.61 1bqoB1 MET 219 HG3 -0.03 0.09 -0.03 -0.04 2.56 2.54 1bqoB1 MET 219 HE3 -0.94 0.01 -0.19 -0.04 2.10 0.94 1bqoB1 TYR 220 H 0.32 0.54 -0.46 -0.55 8.29 8.14 1bqoB1 TYR 220 HA 0.05 0.18 0.55 -0.75 4.56 4.58 1bqoB1 TYR 220 HB2 0.08 0.08 0.03 -0.04 3.06 3.21 1bqoB1 TYR 220 HB3 0.11 0.04 0.09 -0.04 2.98 3.18 1bqoB1 TYR 220 HD2 0.06 0.10 -0.18 -0.04 7.15 7.09 1bqoB1 TYR 220 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.74 1bqoB1 PRO 221 HA -0.30 0.13 0.37 -0.51 4.44 4.13 1bqoB1 PRO 221 HB2 -0.49 -0.04 0.22 -0.04 2.28 1.93 1bqoB1 PRO 221 HB3 -1.30 0.03 0.11 -0.04 2.02 0.82 1bqoB1 PRO 221 HG2 -0.59 -0.01 0.01 -0.04 2.03 1.40 1bqoB1 PRO 221 HG3 -0.57 0.01 0.08 -0.04 2.03 1.51 1bqoB1 PRO 221 HD2 -0.62 0.15 0.17 -0.04 3.68 3.34 1bqoB1 PRO 221 HD3 -0.33 0.15 0.25 -0.04 3.65 3.67 1bqoB1 LEU 222 H -0.18 0.64 -0.29 -0.55 8.37 8.00 1bqoB1 LEU 222 HA -0.21 0.15 0.98 -0.75 4.35 4.51 1bqoB1 LEU 222 HB2 -0.32 -0.02 -0.22 -0.04 1.64 1.05 1bqoB1 LEU 222 HB3 -0.36 -0.01 -0.01 -0.04 1.64 1.23 1bqoB1 LEU 222 HG -0.02 -0.03 -0.08 -0.04 1.64 1.46 1bqoB1 LEU 222 HD13 -0.26 -0.03 -0.21 -0.04 0.93 0.39 1bqoB1 LEU 222 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.69 1bqoB1 TYR 223 H -0.02 0.16 0.07 -0.55 8.29 7.94 1bqoB1 TYR 223 HA -0.08 0.09 0.67 -0.75 4.56 4.49 1bqoB1 TYR 223 HB2 -0.08 -0.00 0.07 -0.04 3.06 3.01 1bqoB1 TYR 223 HB3 -0.08 -0.01 0.16 -0.04 2.98 3.01 1bqoB1 TYR 223 HD2 -0.01 -0.01 -0.09 -0.04 7.15 7.00 1bqoB1 TYR 223 HE2 0.04 0.02 0.00 -0.04 6.85 6.87 1bqoB1 HIS 224 H -0.26 0.18 0.18 -0.55 8.41 7.97 1bqoB1 HIS 224 HA -0.06 0.10 0.48 -0.75 4.63 4.40 1bqoB1 HIS 224 HB2 -0.13 0.01 0.14 -0.04 3.26 3.25 1bqoB1 HIS 224 HB3 -0.07 -0.09 -0.03 -0.04 3.20 2.97 1bqoB1 HIS 224 HD2 0.02 0.03 0.07 -0.04 6.97 7.04 1bqoB1 HIS 224 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.73 1bqoB1 SER 225 H 0.09 0.15 0.09 -0.55 8.46 8.23 1bqoB1 SER 225 HA 0.03 0.20 0.53 -0.75 4.49 4.50 1bqoB1 SER 225 HB2 0.05 -0.03 0.13 -0.04 3.95 4.06 1bqoB1 SER 225 HB3 0.04 0.01 0.16 -0.04 3.93 4.09 1bqoB1 LEU 226 H 0.01 0.21 -0.71 -0.55 8.37 7.34 1bqoB1 LEU 226 HA 0.01 0.05 0.58 -0.75 4.35 4.24 1bqoB1 LEU 226 HB2 -0.01 0.05 0.12 -0.04 1.64 1.77 1bqoB1 LEU 226 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 1bqoB1 LEU 226 HG -0.05 -0.07 -0.04 -0.04 1.64 1.43 1bqoB1 LEU 226 HD13 -0.09 0.02 0.02 -0.04 0.93 0.84 1bqoB1 LEU 226 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 1bqoB1 THR 227 H 0.01 0.18 0.03 -0.55 8.28 7.95 1bqoB1 THR 227 HA 0.02 0.18 0.77 -0.75 4.39 4.61 1bqoB1 THR 227 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 1bqoB1 THR 227 HG23 0.01 -0.01 0.07 -0.04 1.22 1.26 1bqoB1 ASP 228 H 0.02 0.46 -0.72 -0.55 8.40 7.61 1bqoB1 ASP 228 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1bqoB1 ASP 228 HB2 0.00 0.14 -0.03 -0.04 2.71 2.78 1bqoB1 ASP 228 HB3 0.00 0.00 -0.03 -0.04 2.70 2.63 1bqoB1 LEU 229 H 0.03 -0.32 0.18 -0.55 8.37 7.72 1bqoB1 LEU 229 HA 0.10 0.18 0.43 -0.75 4.35 4.32 1bqoB1 LEU 229 HB2 0.06 0.19 -0.22 -0.04 1.64 1.64 1bqoB1 LEU 229 HB3 0.05 -0.08 -0.18 -0.04 1.64 1.40 1bqoB1 LEU 229 HG 0.08 0.01 -0.14 -0.04 1.64 1.56 1bqoB1 LEU 229 HD13 0.16 0.00 0.01 -0.04 0.93 1.06 1bqoB1 LEU 229 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.78 1bqoB1 THR 230 H 0.03 -0.25 0.16 -0.55 8.28 7.67 1bqoB1 THR 230 HA 0.01 0.10 0.39 -0.75 4.39 4.14 1bqoB1 THR 230 HB 0.01 0.08 0.03 -0.04 4.32 4.39 1bqoB1 THR 230 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 1bqoB1 ARG 231 H 0.04 0.01 -0.33 -0.55 8.46 7.62 1bqoB1 ARG 231 HA 0.03 0.22 0.93 -0.75 4.34 4.77 1bqoB1 ARG 231 HB2 -0.00 0.04 0.02 -0.04 1.90 1.91 1bqoB1 ARG 231 HB3 0.00 0.05 0.00 -0.04 1.80 1.81 1bqoB1 ARG 231 HG2 0.00 0.03 -0.04 -0.04 1.67 1.62 1bqoB1 ARG 231 HG3 0.01 -0.20 0.02 -0.04 1.67 1.46 1bqoB1 ARG 231 HD2 -0.00 0.00 0.01 -0.04 3.22 3.18 1bqoB1 ARG 231 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 1bqoB1 PHE 232 H 0.16 0.23 0.01 -0.55 8.34 8.19 1bqoB1 PHE 232 HA 0.01 0.14 0.79 -0.75 4.62 4.81 1bqoB1 PHE 232 HB2 0.09 0.08 -0.03 -0.04 3.15 3.25 1bqoB1 PHE 232 HB3 0.04 -0.00 0.04 -0.04 3.06 3.10 1bqoB1 PHE 232 HD2 0.09 -0.00 -0.13 -0.04 7.28 7.19 1bqoB1 PHE 232 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.20 1bqoB1 PHE 232 HZ -0.14 -0.03 -0.07 -0.04 7.32 7.04 1bqoB1 ARG 233 H -0.97 0.26 0.17 -0.55 8.46 7.37 1bqoB1 ARG 233 HA -0.30 0.15 0.69 -0.75 4.34 4.12 1bqoB1 ARG 233 HB2 -0.18 0.07 0.04 -0.04 1.90 1.78 1bqoB1 ARG 233 HB3 -0.17 0.03 -0.25 -0.04 1.80 1.38 1bqoB1 ARG 233 HG2 -0.31 -0.06 -0.10 -0.04 1.67 1.15 1bqoB1 ARG 233 HG3 -0.17 0.01 -0.16 -0.04 1.67 1.32 1bqoB1 ARG 233 HD2 -0.15 0.04 -0.15 -0.04 3.22 2.91 1bqoB1 ARG 233 HD3 -0.15 -0.02 -0.03 -0.04 3.22 2.98 1bqoB1 LEU 234 H -0.26 0.19 0.13 -0.55 8.37 7.89 1bqoB1 LEU 234 HA -0.33 0.03 0.66 -0.75 4.35 3.96 1bqoB1 LEU 234 HB2 -0.18 0.05 0.15 -0.04 1.64 1.62 1bqoB1 LEU 234 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.46 1bqoB1 LEU 234 HG -0.39 0.03 -0.02 -0.04 1.64 1.22 1bqoB1 LEU 234 HD13 -0.44 0.01 -0.10 -0.04 0.93 0.37 1bqoB1 LEU 234 HD23 -0.55 -0.02 0.01 -0.04 0.89 0.29 1bqoB1 SER 235 H -0.11 -0.02 0.24 -0.55 8.46 8.03 1bqoB1 SER 235 HA -0.10 0.21 0.43 -0.75 4.49 4.27 1bqoB1 SER 235 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.92 1bqoB1 SER 235 HB3 -0.07 0.34 0.17 -0.04 3.93 4.33 1bqoB1 GLN 236 H -0.04 0.17 0.16 -0.55 8.47 8.22 1bqoB1 GLN 236 HA -0.02 0.20 0.53 -0.75 4.36 4.32 1bqoB1 GLN 236 HB2 -0.02 0.04 0.14 -0.04 2.15 2.28 1bqoB1 GLN 236 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1bqoB1 GLN 236 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 1bqoB1 GLN 236 HG3 0.01 0.00 -0.04 -0.04 2.39 2.32 1bqoB1 GLN 236 HE21 0.01 0.08 0.00 -0.04 6.97 7.01 1bqoB1 GLN 236 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1bqoB1 ASP 237 H 0.01 0.04 -0.11 -0.55 8.40 7.79 1bqoB1 ASP 237 HA 0.03 0.20 0.55 -0.75 4.63 4.66 1bqoB1 ASP 237 HB2 0.05 -0.12 0.09 -0.04 2.71 2.69 1bqoB1 ASP 237 HB3 0.10 0.19 0.07 -0.04 2.70 3.02 1bqoB1 ASP 238 H 0.02 0.09 -0.44 -0.55 8.40 7.52 1bqoB1 ASP 238 HA 0.10 0.14 0.43 -0.75 4.63 4.55 1bqoB1 ASP 238 HB2 0.02 0.14 0.13 -0.04 2.71 2.97 1bqoB1 ASP 238 HB3 0.23 0.14 0.01 -0.04 2.70 3.04 1bqoB1 ILE 239 H 0.02 0.36 -0.10 -0.55 8.25 7.98 1bqoB1 ILE 239 HA 0.11 0.10 0.37 -0.75 4.18 4.01 1bqoB1 ILE 239 HB 0.00 0.08 0.15 -0.04 1.89 2.07 1bqoB1 ILE 239 HG12 0.01 0.04 0.02 -0.04 1.49 1.51 1bqoB1 ILE 239 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.16 1bqoB1 ILE 239 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 1bqoB1 ILE 239 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.70 1bqoB1 ASN 240 H -0.04 0.33 -0.29 -0.55 8.53 7.98 1bqoB1 ASN 240 HA -0.05 0.06 0.40 -0.75 4.76 4.42 1bqoB1 ASN 240 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.85 1bqoB1 ASN 240 HB3 0.05 -0.00 -0.03 -0.04 2.79 2.76 1bqoB1 ASN 240 HD21 0.05 -0.05 -0.07 -0.04 7.03 6.91 1bqoB1 ASN 240 HD22 0.10 -0.02 -0.05 -0.04 7.74 7.73 1bqoB1 GLY 241 H -0.29 0.23 -0.54 -0.55 8.43 7.28 1bqoB1 GLY 241 HA2 -2.29 0.07 0.63 -0.51 4.01 1.90 1bqoB1 GLY 241 HA3 -0.67 0.03 0.35 -0.51 4.01 3.21 1bqoB1 ILE 242 H -0.04 0.57 0.08 -0.55 8.25 8.31 1bqoB1 ILE 242 HA -0.01 0.11 0.32 -0.75 4.18 3.85 1bqoB1 ILE 242 HB 0.12 -0.05 0.06 -0.04 1.89 1.98 1bqoB1 ILE 242 HG12 0.15 -0.01 -0.03 -0.04 1.49 1.56 1bqoB1 ILE 242 HG13 0.23 0.02 0.01 -0.04 1.21 1.42 1bqoB1 ILE 242 HG23 0.29 0.02 -0.06 -0.04 0.93 1.14 1bqoB1 ILE 242 HD13 -0.15 0.00 -0.04 -0.04 0.88 0.65 1bqoB1 GLN 243 H -0.02 0.41 -0.26 -0.55 8.47 8.05 1bqoB1 GLN 243 HA 0.09 0.12 0.55 -0.75 4.36 4.36 1bqoB1 GLN 243 HB2 0.01 0.06 0.12 -0.04 2.15 2.29 1bqoB1 GLN 243 HB3 0.04 -0.09 0.05 -0.04 2.02 1.98 1bqoB1 GLN 243 HG2 0.08 0.22 -0.15 -0.04 2.40 2.51 1bqoB1 GLN 243 HG3 0.07 0.04 0.09 -0.04 2.39 2.55 1bqoB1 GLN 243 HE21 0.04 -0.13 0.03 -0.04 6.97 6.87 1bqoB1 GLN 243 HE22 0.06 0.39 0.13 -0.04 7.69 8.23 1bqoB1 SER 244 H -0.08 0.33 -0.40 -0.55 8.46 7.75 1bqoB1 SER 244 HA 0.04 0.04 0.41 -0.75 4.49 4.23 1bqoB1 SER 244 HB2 0.10 0.16 0.09 -0.04 3.95 4.26 1bqoB1 SER 244 HB3 0.19 -0.06 0.09 -0.04 3.93 4.11 1bqoB1 LEU 245 H -0.04 0.12 -0.61 -0.55 8.37 7.29 1bqoB1 LEU 245 HA -0.17 0.12 0.80 -0.75 4.35 4.35 1bqoB1 LEU 245 HB2 -0.21 0.11 0.13 -0.04 1.64 1.63 1bqoB1 LEU 245 HB3 -0.55 0.00 0.08 -0.04 1.64 1.14 1bqoB1 LEU 245 HG -0.02 -0.00 -0.10 -0.04 1.64 1.47 1bqoB1 LEU 245 HD13 0.00 0.02 -0.07 -0.04 0.93 0.85 1bqoB1 LEU 245 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 1bqoB1 TYR 246 H 0.04 0.16 0.14 -0.55 8.29 8.08 1bqoB1 TYR 246 HA 0.03 0.17 1.01 -0.75 4.56 5.02 1bqoB1 TYR 246 HB2 0.03 0.08 0.11 -0.04 3.06 3.24 1bqoB1 TYR 246 HB3 0.02 -0.06 0.12 -0.04 2.98 3.02 1bqoB1 TYR 246 HD2 0.03 0.03 0.05 -0.04 7.15 7.22 1bqoB1 TYR 246 HE2 0.11 0.20 0.12 -0.04 6.85 7.24 1bqoB1 GLY 247 H 0.08 0.14 0.30 -0.55 8.43 8.41 1bqoB1 GLY 247 HA2 0.06 0.01 0.50 -0.51 4.01 4.07 1bqoB1 GLY 247 HA3 0.07 0.08 0.69 -0.51 4.01 4.34 1bqoB1 PRO 248 HA 0.06 0.22 0.40 -0.51 4.44 4.61 1bqoB1 PRO 248 HB2 0.03 0.05 -0.06 -0.04 2.28 2.27 1bqoB1 PRO 248 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 1bqoB1 PRO 248 HG2 0.03 -0.03 0.05 -0.04 2.03 2.04 1bqoB1 PRO 248 HG3 0.04 0.00 0.07 -0.04 2.03 2.09 1bqoB1 PRO 248 HD2 0.04 0.10 0.17 -0.04 3.68 3.95 1bqoB1 PRO 248 HD3 0.04 0.08 0.25 -0.04 3.65 3.98 1bqoB1 PRO 249 HA 0.03 0.14 0.25 -0.51 4.44 4.36 1bqoB1 PRO 249 HB2 0.03 -0.19 -0.00 -0.04 2.28 2.07 1bqoB1 PRO 249 HB3 0.03 0.07 -0.00 -0.04 2.02 2.08 1bqoB1 PRO 249 HG2 0.04 0.20 0.05 -0.04 2.03 2.27 1bqoB1 PRO 249 HG3 0.05 0.16 -0.24 -0.04 2.03 1.95 1bqoB1 PRO 249 HD2 0.03 0.02 0.12 -0.04 3.68 3.82 1bqoB1 PRO 249 HD3 0.05 0.22 -0.03 -0.04 3.65 3.85 1bqoB1 PRO 250 HA 0.02 0.13 0.42 -0.51 4.44 4.50 1bqoB1 PRO 250 HB2 0.02 -0.03 -0.00 -0.04 2.28 2.22 1bqoB1 PRO 250 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 1bqoB1 PRO 250 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1bqoB1 PRO 250 HG3 0.02 0.12 0.09 -0.04 2.03 2.23 1bqoB1 PRO 250 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1bqoB1 PRO 250 HD3 0.03 0.22 0.23 -0.04 3.65 4.08 1bqoB1 ASP 251 H 0.02 0.10 -0.26 -0.55 8.40 7.72 1bqoB1 ASP 251 HA 0.01 0.17 0.77 -0.75 4.63 4.84 1bqoB1 ASP 251 HB2 0.01 -0.03 0.09 -0.04 2.71 2.75 1bqoB1 ASP 251 HB3 0.01 -0.03 0.01 -0.04 2.70 2.66 1bqoB1 SER 252 H 0.02 0.32 -0.38 -0.55 8.46 7.87 1bqoB1 SER 252 HA 0.01 0.14 0.80 -0.75 4.49 4.69 1bqoB1 SER 252 HB2 0.02 0.11 0.06 -0.04 3.95 4.11 1bqoB1 SER 252 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 1bqoB1 PRO 253 HA 0.01 0.07 0.52 -0.51 4.44 4.54 1bqoB1 PRO 253 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1bqoB1 PRO 253 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1bqoB1 PRO 253 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 1bqoB1 PRO 253 HG3 0.01 0.00 0.06 -0.04 2.03 2.06 1bqoB1 PRO 253 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 1bqoB1 PRO 253 HD3 0.01 0.23 0.23 -0.04 3.65 4.08 1bqoB1 GLU 254 H 0.01 0.14 0.14 -0.55 8.60 8.34 1bqoB1 GLU 254 HA 0.01 0.19 0.87 -0.75 4.29 4.60 1bqoB1 GLU 254 HB2 0.02 0.12 -0.03 -0.04 2.09 2.15 1bqoB1 GLU 254 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1bqoB1 GLU 254 HG2 0.02 0.01 -0.05 -0.04 2.34 2.27 1bqoB1 GLU 254 HG3 0.01 -0.02 -0.27 -0.04 2.34 2.02 1bqoB1 THR 255 H 0.01 0.19 0.06 -0.55 8.28 7.99 1bqoB1 THR 255 HA 0.00 0.10 0.12 -0.75 4.39 3.86 1bqoB1 THR 255 HB 0.00 0.01 0.08 -0.04 4.32 4.38 1bqoB1 THR 255 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21