============================================================================= 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 4.395 12.489 6.574 -99.200 -91.000 PHE 4 1.000 2.688 8.674 18.206 -99.200 -91.000 TRP 10 1.040 0.027 18.884 21.234 -99.200 -91.000 TRP6 10 1.020 -0.598 18.482 23.507 -99.200 -91.000 HIS 14 0.900 1.715 29.758 24.052 -99.200 -91.000 TYR 17 0.840 9.531 24.506 27.833 -99.200 -91.000 TYR 22 0.840 16.710 21.280 35.725 -99.200 -91.000 TRP 42 1.040 10.304 19.114 16.777 -99.200 -91.000 TRP6 42 1.020 10.018 17.779 14.804 -99.200 -91.000 PHE 50 1.000 6.790 23.869 21.396 -99.200 -91.000 TYR 54 0.840 10.309 29.063 35.043 -99.200 -91.000 PHE 64 1.000 16.541 14.842 32.740 -99.200 -91.000 HIS 69 0.900 9.391 6.004 34.288 -99.200 -91.000 PHE 72 1.000 0.257 -0.732 32.262 -99.200 -91.000 TYR 73 0.840 4.500 1.653 27.768 -99.200 -91.000 PHE 75 1.000 12.707 5.760 30.972 -99.200 -91.000 HIS 84 0.900 8.864 6.206 28.268 -99.200 -91.000 TYR 86 0.840 3.655 8.096 27.685 -99.200 -91.000 HIS 97 0.900 7.695 10.196 31.551 -99.200 -91.000 PHE 98 1.000 14.511 13.526 27.790 -99.200 -91.000 TRP 104 1.040 20.473 11.651 30.097 -99.200 -91.000 TRP6 104 1.020 19.621 11.094 27.936 -99.200 -91.000 PHE 114 1.000 19.499 19.476 19.413 -99.200 -91.000 HIS 119 0.900 13.268 9.957 17.820 -99.200 -91.000 HIS 123 0.900 8.122 9.495 19.159 -99.200 -91.000 PHE 128 1.000 5.537 4.891 15.800 -99.200 -91.000 HIS 129 0.900 9.934 5.336 16.011 -99.200 -91.000 TYR 138 0.840 16.570 4.930 10.898 -99.200 -91.000 TYR 141 0.840 21.752 8.306 20.462 -99.200 -91.000 HIS 142 0.900 22.013 8.665 13.626 -99.200 -91.000 PHE 150 1.000 19.176 17.974 14.289 -99.200 -91.000 TYR 164 0.840 0.668 20.141 15.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8yA1 PHE 83 HA 0.04 -0.14 0.12 -0.75 4.62 3.88 1b8yA1 PHE 83 HB2 0.04 0.05 -0.00 -0.04 3.15 3.19 1b8yA1 PHE 83 HB3 0.05 -0.01 0.03 -0.04 3.06 3.09 1b8yA1 PHE 83 HD2 0.03 -0.03 -0.20 -0.04 7.28 7.04 1b8yA1 PHE 83 HE2 0.02 0.01 -0.12 -0.04 7.38 7.24 1b8yA1 PHE 83 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 1b8yA1 ARG 84 H 0.20 0.21 -0.07 -0.55 8.46 8.25 1b8yA1 ARG 84 HA 0.01 0.10 0.68 -0.75 4.34 4.37 1b8yA1 ARG 84 HB2 0.03 0.02 -0.16 -0.04 1.90 1.75 1b8yA1 ARG 84 HB3 0.08 -0.02 -0.04 -0.04 1.80 1.78 1b8yA1 ARG 84 HG2 0.12 0.25 0.07 -0.04 1.67 2.07 1b8yA1 ARG 84 HG3 0.03 -0.04 0.13 -0.04 1.67 1.76 1b8yA1 ARG 84 HD2 0.09 -0.03 0.01 -0.04 3.22 3.25 1b8yA1 ARG 84 HD3 0.34 -0.06 0.02 -0.04 3.22 3.47 1b8yA1 THR 85 H 0.07 0.13 0.13 -0.55 8.28 8.06 1b8yA1 THR 85 HA 0.03 0.18 1.03 -0.75 4.39 4.88 1b8yA1 THR 85 HB 0.08 0.14 0.23 -0.04 4.32 4.73 1b8yA1 THR 85 HG23 0.17 0.00 -0.09 -0.04 1.22 1.27 1b8yA1 PHE 86 H 0.15 0.42 0.15 -0.55 8.34 8.51 1b8yA1 PHE 86 HA -0.21 0.06 0.64 -0.75 4.62 4.37 1b8yA1 PHE 86 HB2 -0.10 0.07 0.08 -0.04 3.15 3.16 1b8yA1 PHE 86 HB3 -0.17 0.04 0.07 -0.04 3.06 2.95 1b8yA1 PHE 86 HD2 -0.22 0.08 -0.02 -0.04 7.28 7.08 1b8yA1 PHE 86 HE2 -0.11 0.04 -0.06 -0.04 7.38 7.20 1b8yA1 PHE 86 HZ -0.12 -0.01 -0.05 -0.04 7.32 7.10 1b8yA1 PRO 87 HA -0.02 -0.04 0.63 -0.51 4.44 4.51 1b8yA1 PRO 87 HB2 -0.05 0.03 0.08 -0.04 2.28 2.30 1b8yA1 PRO 87 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.03 1b8yA1 PRO 87 HG2 -0.11 0.02 0.10 -0.04 2.03 2.00 1b8yA1 PRO 87 HG3 -0.10 0.04 0.11 -0.04 2.03 2.04 1b8yA1 PRO 87 HD2 -0.00 0.10 0.23 -0.04 3.68 3.96 1b8yA1 PRO 87 HD3 -0.22 0.17 0.25 -0.04 3.65 3.80 1b8yA1 GLY 88 H -0.02 0.11 0.20 -0.55 8.43 8.17 1b8yA1 GLY 88 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.78 1b8yA1 GLY 88 HA3 -0.04 0.08 0.43 -0.51 4.01 3.97 1b8yA1 ILE 89 H 0.00 0.17 -0.23 -0.55 8.25 7.64 1b8yA1 ILE 89 HA 0.03 0.14 0.27 -0.75 4.18 3.86 1b8yA1 ILE 89 HB -0.02 0.02 0.06 -0.04 1.89 1.90 1b8yA1 ILE 89 HG12 -0.01 -0.13 -0.19 -0.04 1.49 1.12 1b8yA1 ILE 89 HG13 -0.00 0.01 -0.03 -0.04 1.21 1.14 1b8yA1 ILE 89 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 1b8yA1 ILE 89 HD13 0.01 0.01 0.04 -0.04 0.88 0.91 1b8yA1 PRO 90 HA -0.13 0.02 0.71 -0.51 4.44 4.53 1b8yA1 PRO 90 HB2 -0.28 0.11 -0.03 -0.04 2.28 2.04 1b8yA1 PRO 90 HB3 -0.19 -0.00 0.06 -0.04 2.02 1.84 1b8yA1 PRO 90 HG2 -0.14 -0.02 0.09 -0.04 2.03 1.91 1b8yA1 PRO 90 HG3 -0.24 -0.02 0.00 -0.04 2.03 1.73 1b8yA1 PRO 90 HD2 0.07 -0.01 -0.07 -0.04 3.68 3.62 1b8yA1 PRO 90 HD3 -0.05 0.25 -0.34 -0.04 3.65 3.46 1b8yA1 LYS 91 H -0.16 0.24 0.24 -0.55 8.42 8.19 1b8yA1 LYS 91 HA -0.07 0.16 0.57 -0.75 4.32 4.23 1b8yA1 LYS 91 HB2 -0.23 0.03 0.12 -0.04 1.87 1.76 1b8yA1 LYS 91 HB3 -0.12 0.07 -0.27 -0.04 1.79 1.42 1b8yA1 LYS 91 HG2 -0.02 -0.14 -0.22 -0.04 1.46 1.04 1b8yA1 LYS 91 HG3 0.01 0.15 -0.16 -0.04 1.46 1.42 1b8yA1 LYS 91 HD2 -0.08 0.06 -0.02 -0.04 1.69 1.61 1b8yA1 LYS 91 HD3 -0.03 -0.11 -0.03 -0.04 1.68 1.46 1b8yA1 LYS 91 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 1b8yA1 LYS 91 HE3 -0.15 0.15 0.08 -0.04 2.99 3.03 1b8yA1 TRP 92 H 0.40 0.22 0.14 -0.55 7.97 8.19 1b8yA1 TRP 92 HA 0.05 0.03 0.74 -0.75 4.62 4.70 1b8yA1 TRP 92 HB2 0.03 0.08 0.15 -0.04 3.23 3.45 1b8yA1 TRP 92 HB3 -0.00 -0.04 0.00 -0.04 3.23 3.15 1b8yA1 TRP 92 HD1 0.01 0.04 0.12 -0.04 7.22 7.35 1b8yA1 TRP 92 HE1 0.01 0.44 0.18 -0.04 10.20 10.79 1b8yA1 TRP 92 HE3 -0.01 -0.05 -0.01 -0.04 7.59 7.48 1b8yA1 TRP 92 HZ2 0.01 0.11 0.03 -0.04 7.44 7.55 1b8yA1 TRP 92 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.03 1b8yA1 TRP 92 HH2 -0.00 0.32 0.05 -0.04 7.19 7.52 1b8yA1 ARG 93 H 0.22 0.13 0.06 -0.55 8.46 8.32 1b8yA1 ARG 93 HA 0.16 0.30 1.02 -0.75 4.34 5.07 1b8yA1 ARG 93 HB2 0.08 -0.06 0.22 -0.04 1.90 2.11 1b8yA1 ARG 93 HB3 0.07 -0.03 0.16 -0.04 1.80 1.96 1b8yA1 ARG 93 HG2 0.07 0.13 -0.31 -0.04 1.67 1.52 1b8yA1 ARG 93 HG3 0.04 0.02 -0.03 -0.04 1.67 1.66 1b8yA1 ARG 93 HD2 0.02 -0.07 0.02 -0.04 3.22 3.16 1b8yA1 ARG 93 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1b8yA1 LYS 94 H 0.19 0.55 -0.38 -0.55 8.42 8.23 1b8yA1 LYS 94 HA 0.06 0.02 0.39 -0.75 4.32 4.04 1b8yA1 LYS 94 HB2 0.02 -0.10 0.09 -0.04 1.87 1.84 1b8yA1 LYS 94 HB3 0.07 0.18 0.09 -0.04 1.79 2.09 1b8yA1 LYS 94 HG2 0.19 -0.11 -0.29 -0.04 1.46 1.21 1b8yA1 LYS 94 HG3 -0.06 0.03 -0.36 -0.04 1.46 1.03 1b8yA1 LYS 94 HD2 -0.03 0.09 -0.03 -0.04 1.69 1.67 1b8yA1 LYS 94 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.64 1b8yA1 LYS 94 HE2 0.19 -0.02 -0.07 -0.04 2.99 3.06 1b8yA1 LYS 94 HE3 -0.25 0.00 -0.05 -0.04 2.99 2.66 1b8yA1 THR 95 H 0.00 0.08 0.14 -0.55 8.28 7.95 1b8yA1 THR 95 HA -0.13 0.31 0.98 -0.75 4.39 4.80 1b8yA1 THR 95 HB -0.06 0.18 0.00 -0.04 4.32 4.40 1b8yA1 THR 95 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1b8yA1 HIS 96 H -0.00 0.00 0.04 -0.55 8.41 7.91 1b8yA1 HIS 96 HA -0.22 0.28 1.12 -0.75 4.63 5.05 1b8yA1 HIS 96 HB2 -0.08 -0.02 0.04 -0.04 3.26 3.16 1b8yA1 HIS 96 HB3 -0.08 -0.05 0.15 -0.04 3.20 3.18 1b8yA1 HIS 96 HD2 -0.05 -0.05 -0.11 -0.04 6.97 6.71 1b8yA1 HIS 96 HE1 -0.01 -0.03 -0.35 -0.04 7.75 7.31 1b8yA1 LEU 97 H -0.60 0.75 0.35 -0.55 8.37 8.32 1b8yA1 LEU 97 HA -0.49 0.07 0.74 -0.75 4.35 3.92 1b8yA1 LEU 97 HB2 -0.80 0.12 0.07 -0.04 1.64 0.99 1b8yA1 LEU 97 HB3 -0.32 -0.01 -0.04 -0.04 1.64 1.22 1b8yA1 LEU 97 HG -1.19 -0.01 -0.01 -0.04 1.64 0.39 1b8yA1 LEU 97 HD13 -0.63 0.01 -0.34 -0.04 0.93 -0.07 1b8yA1 LEU 97 HD23 -0.78 0.02 -0.07 -0.04 0.89 0.02 1b8yA1 THR 98 H -0.28 0.14 0.28 -0.55 8.28 7.87 1b8yA1 THR 98 HA -0.08 0.33 1.15 -0.75 4.39 5.03 1b8yA1 THR 98 HB -0.12 0.06 0.07 -0.04 4.32 4.29 1b8yA1 THR 98 HG23 -0.15 0.01 -0.15 -0.04 1.22 0.89 1b8yA1 TYR 99 H -0.10 0.56 0.35 -0.55 8.29 8.54 1b8yA1 TYR 99 HA -0.06 0.22 0.84 -0.75 4.56 4.80 1b8yA1 TYR 99 HB2 -0.07 0.11 0.07 -0.04 3.06 3.13 1b8yA1 TYR 99 HB3 -0.06 0.02 -0.10 -0.04 2.98 2.80 1b8yA1 TYR 99 HD2 -0.04 0.02 -0.25 -0.04 7.15 6.84 1b8yA1 TYR 99 HE2 -0.03 -0.01 -0.23 -0.04 6.85 6.53 1b8yA1 ARG 100 H 0.06 0.60 0.30 -0.55 8.46 8.86 1b8yA1 ARG 100 HA -0.26 0.19 0.79 -0.75 4.34 4.31 1b8yA1 ARG 100 HB2 -0.11 0.01 -0.16 -0.04 1.90 1.61 1b8yA1 ARG 100 HB3 -0.02 -0.08 0.04 -0.04 1.80 1.69 1b8yA1 ARG 100 HG2 -0.01 -0.08 -0.52 -0.04 1.67 1.03 1b8yA1 ARG 100 HG3 -0.06 0.15 -0.14 -0.04 1.67 1.57 1b8yA1 ARG 100 HD2 -0.01 -0.00 -0.40 -0.04 3.22 2.76 1b8yA1 ARG 100 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 1b8yA1 ILE 101 H -0.08 0.19 0.09 -0.55 8.25 7.91 1b8yA1 ILE 101 HA -0.01 0.15 0.94 -0.75 4.18 4.50 1b8yA1 ILE 101 HB -0.03 -0.01 0.17 -0.04 1.89 1.97 1b8yA1 ILE 101 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 1b8yA1 ILE 101 HG13 0.16 -0.05 -0.08 -0.04 1.21 1.20 1b8yA1 ILE 101 HG23 -0.44 -0.01 -0.08 -0.04 0.93 0.36 1b8yA1 ILE 101 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.87 1b8yA1 VAL 102 H 0.02 0.74 0.34 -0.55 8.24 8.79 1b8yA1 VAL 102 HA 0.05 0.14 0.53 -0.75 4.13 4.09 1b8yA1 VAL 102 HB 0.05 -0.01 0.07 -0.04 2.12 2.19 1b8yA1 VAL 102 HG13 0.06 0.06 -0.02 -0.04 0.97 1.02 1b8yA1 VAL 102 HG23 0.07 -0.03 -0.08 -0.04 0.95 0.87 1b8yA1 ASN 103 H 0.03 0.21 0.15 -0.55 8.53 8.37 1b8yA1 ASN 103 HA 0.15 0.18 0.60 -0.75 4.76 4.93 1b8yA1 ASN 103 HB2 0.13 -0.05 0.18 -0.04 2.88 3.10 1b8yA1 ASN 103 HB3 0.11 0.13 -0.09 -0.04 2.79 2.90 1b8yA1 ASN 103 HD21 0.12 0.13 0.06 -0.04 7.03 7.29 1b8yA1 ASN 103 HD22 0.10 0.02 -0.01 -0.04 7.74 7.81 1b8yA1 TYR 104 H 0.16 0.25 0.16 -0.55 8.29 8.31 1b8yA1 TYR 104 HA -0.26 0.12 0.95 -0.75 4.56 4.61 1b8yA1 TYR 104 HB2 -0.06 0.00 0.03 -0.04 3.06 2.99 1b8yA1 TYR 104 HB3 -0.16 0.12 -0.11 -0.04 2.98 2.78 1b8yA1 TYR 104 HD2 -0.04 -0.02 -0.11 -0.04 7.15 6.94 1b8yA1 TYR 104 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 1b8yA1 THR 105 H -1.24 0.08 0.11 -0.55 8.28 6.69 1b8yA1 THR 105 HA -0.31 0.18 0.54 -0.75 4.39 4.05 1b8yA1 THR 105 HB -1.32 0.05 0.10 -0.04 4.32 3.11 1b8yA1 THR 105 HG23 -0.39 -0.03 0.02 -0.04 1.22 0.78 1b8yA1 PRO 106 HA -0.03 0.13 0.66 -0.51 4.44 4.69 1b8yA1 PRO 106 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1b8yA1 PRO 106 HB3 -0.00 0.02 0.12 -0.04 2.02 2.13 1b8yA1 PRO 106 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 1b8yA1 PRO 106 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1b8yA1 PRO 106 HD2 0.02 0.09 0.25 -0.04 3.68 4.01 1b8yA1 PRO 106 HD3 -0.02 0.15 0.25 -0.04 3.65 3.98 1b8yA1 ASP 107 H -0.00 -0.02 -0.31 -0.55 8.40 7.51 1b8yA1 ASP 107 HA 0.02 0.10 -0.01 -0.75 4.63 3.99 1b8yA1 ASP 107 HB2 0.16 -0.07 0.06 -0.04 2.71 2.81 1b8yA1 ASP 107 HB3 0.08 0.14 0.08 -0.04 2.70 2.96 1b8yA1 LEU 108 H -0.02 0.19 -0.21 -0.55 8.37 7.78 1b8yA1 LEU 108 HA 0.01 0.18 0.82 -0.75 4.35 4.60 1b8yA1 LEU 108 HB2 -0.00 -0.08 -0.06 -0.04 1.64 1.45 1b8yA1 LEU 108 HB3 0.01 0.08 -0.09 -0.04 1.64 1.60 1b8yA1 LEU 108 HG 0.04 -0.06 -0.15 -0.04 1.64 1.43 1b8yA1 LEU 108 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1b8yA1 LEU 108 HD23 0.11 -0.03 -0.37 -0.04 0.89 0.57 1b8yA1 PRO 109 HA -0.06 0.20 0.70 -0.51 4.44 4.77 1b8yA1 PRO 109 HB2 -0.03 -0.13 0.09 -0.04 2.28 2.17 1b8yA1 PRO 109 HB3 -0.03 0.14 0.16 -0.04 2.02 2.24 1b8yA1 PRO 109 HG2 -0.01 -0.10 0.10 -0.04 2.03 1.99 1b8yA1 PRO 109 HG3 -0.01 0.12 0.09 -0.04 2.03 2.20 1b8yA1 PRO 109 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1b8yA1 PRO 109 HD3 -0.01 0.24 0.13 -0.04 3.65 3.97 1b8yA1 LYS 110 H -0.12 0.23 0.16 -0.55 8.42 8.13 1b8yA1 LYS 110 HA -0.07 0.12 0.32 -0.75 4.32 3.94 1b8yA1 LYS 110 HB2 -0.21 -0.00 0.06 -0.04 1.87 1.67 1b8yA1 LYS 110 HB3 -0.41 0.04 0.02 -0.04 1.79 1.39 1b8yA1 LYS 110 HG2 -1.03 0.04 0.02 -0.04 1.46 0.45 1b8yA1 LYS 110 HG3 -0.35 0.01 0.09 -0.04 1.46 1.16 1b8yA1 LYS 110 HD2 -0.33 -0.00 0.01 -0.04 1.69 1.33 1b8yA1 LYS 110 HD3 -0.86 0.02 -0.01 -0.04 1.68 0.79 1b8yA1 LYS 110 HE2 -0.30 0.05 -0.01 -0.04 2.99 2.69 1b8yA1 LYS 110 HE3 -0.61 0.00 -0.01 -0.04 2.99 2.33 1b8yA1 ASP 111 H -0.04 0.09 -0.20 -0.55 8.40 7.70 1b8yA1 ASP 111 HA 0.03 0.14 0.61 -0.75 4.63 4.66 1b8yA1 ASP 111 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 1b8yA1 ASP 111 HB3 -0.01 0.02 0.08 -0.04 2.70 2.74 1b8yA1 ALA 112 H 0.00 0.15 -0.34 -0.55 8.40 7.66 1b8yA1 ALA 112 HA 0.01 0.09 0.46 -0.75 4.34 4.15 1b8yA1 ALA 112 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1b8yA1 VAL 113 H 0.06 0.36 -0.20 -0.55 8.24 7.91 1b8yA1 VAL 113 HA 0.01 0.08 0.63 -0.75 4.13 4.09 1b8yA1 VAL 113 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 1b8yA1 VAL 113 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1b8yA1 VAL 113 HG23 0.06 0.01 -0.11 -0.04 0.95 0.86 1b8yA1 ASP 114 H 0.15 0.66 -0.03 -0.55 8.40 8.62 1b8yA1 ASP 114 HA 0.11 0.04 0.43 -0.75 4.63 4.46 1b8yA1 ASP 114 HB2 0.09 0.05 0.12 -0.04 2.71 2.93 1b8yA1 ASP 114 HB3 0.11 -0.01 -0.03 -0.04 2.70 2.72 1b8yA1 SER 115 H 0.04 0.48 -0.32 -0.55 8.46 8.11 1b8yA1 SER 115 HA 0.01 0.02 0.38 -0.75 4.49 4.15 1b8yA1 SER 115 HB2 0.01 0.25 0.17 -0.04 3.95 4.34 1b8yA1 SER 115 HB3 -0.00 0.07 0.08 -0.04 3.93 4.04 1b8yA1 ALA 116 H 0.01 0.37 -0.30 -0.55 8.40 7.94 1b8yA1 ALA 116 HA 0.06 0.03 0.47 -0.75 4.34 4.14 1b8yA1 ALA 116 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 1b8yA1 VAL 117 H -0.02 0.54 -0.10 -0.55 8.24 8.11 1b8yA1 VAL 117 HA -0.05 0.09 0.58 -0.75 4.13 4.00 1b8yA1 VAL 117 HB -0.15 0.02 0.03 -0.04 2.12 1.97 1b8yA1 VAL 117 HG13 -0.13 0.08 -0.02 -0.04 0.97 0.86 1b8yA1 VAL 117 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 1b8yA1 GLU 118 H -0.02 0.64 -0.07 -0.55 8.60 8.60 1b8yA1 GLU 118 HA -0.16 0.10 0.71 -0.75 4.29 4.18 1b8yA1 GLU 118 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1b8yA1 GLU 118 HB3 0.02 -0.01 0.06 -0.04 1.99 2.01 1b8yA1 GLU 118 HG2 0.02 0.07 0.09 -0.04 2.34 2.48 1b8yA1 GLU 118 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 1b8yA1 LYS 119 H -0.01 0.49 -0.20 -0.55 8.42 8.15 1b8yA1 LYS 119 HA -0.02 0.04 0.60 -0.75 4.32 4.19 1b8yA1 LYS 119 HB2 -0.12 0.08 0.16 -0.04 1.87 1.95 1b8yA1 LYS 119 HB3 -0.08 0.06 0.16 -0.04 1.79 1.89 1b8yA1 LYS 119 HG2 -0.44 -0.01 -0.08 -0.04 1.46 0.89 1b8yA1 LYS 119 HG3 -0.22 -0.01 0.03 -0.04 1.46 1.22 1b8yA1 LYS 119 HD2 -0.36 -0.01 -0.01 -0.04 1.69 1.27 1b8yA1 LYS 119 HD3 -0.88 -0.04 -0.01 -0.04 1.68 0.71 1b8yA1 LYS 119 HE2 -1.22 0.02 -0.05 -0.04 2.99 1.69 1b8yA1 LYS 119 HE3 -0.40 0.02 -0.03 -0.04 2.99 2.54 1b8yA1 ALA 120 H 0.14 0.44 -0.25 -0.55 8.40 8.19 1b8yA1 ALA 120 HA 0.16 0.01 0.49 -0.75 4.34 4.24 1b8yA1 ALA 120 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.37 1b8yA1 LEU 121 H -0.13 0.46 -0.19 -0.55 8.37 7.96 1b8yA1 LEU 121 HA -0.30 0.09 0.52 -0.75 4.35 3.90 1b8yA1 LEU 121 HB2 -0.30 0.05 0.17 -0.04 1.64 1.53 1b8yA1 LEU 121 HB3 -0.35 -0.02 -0.11 -0.04 1.64 1.12 1b8yA1 LEU 121 HG -1.23 -0.03 -0.09 -0.04 1.64 0.25 1b8yA1 LEU 121 HD13 -0.96 0.00 -0.10 -0.04 0.93 -0.16 1b8yA1 LEU 121 HD23 -1.07 0.03 -0.16 -0.04 0.89 -0.35 1b8yA1 LYS 122 H -0.02 0.53 -0.14 -0.55 8.42 8.23 1b8yA1 LYS 122 HA 0.10 0.01 0.38 -0.75 4.32 4.05 1b8yA1 LYS 122 HB2 0.01 0.13 0.24 -0.04 1.87 2.21 1b8yA1 LYS 122 HB3 0.03 -0.02 -0.08 -0.04 1.79 1.67 1b8yA1 LYS 122 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 1b8yA1 LYS 122 HG3 0.04 0.00 0.06 -0.04 1.46 1.52 1b8yA1 LYS 122 HD2 0.00 0.00 -0.06 -0.04 1.69 1.60 1b8yA1 LYS 122 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1b8yA1 LYS 122 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1b8yA1 LYS 122 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1b8yA1 VAL 123 H 0.02 0.43 -0.28 -0.55 8.24 7.85 1b8yA1 VAL 123 HA -0.05 0.00 0.44 -0.75 4.13 3.77 1b8yA1 VAL 123 HB -0.23 0.19 0.08 -0.04 2.12 2.12 1b8yA1 VAL 123 HG13 -0.63 -0.03 -0.13 -0.04 0.97 0.13 1b8yA1 VAL 123 HG23 0.17 0.04 0.01 -0.04 0.95 1.12 1b8yA1 TRP 124 H 0.15 0.33 -0.31 -0.55 7.97 7.60 1b8yA1 TRP 124 HA 0.09 0.08 0.61 -0.75 4.62 4.64 1b8yA1 TRP 124 HB2 0.15 0.11 0.05 -0.04 3.23 3.49 1b8yA1 TRP 124 HB3 0.14 0.01 -0.02 -0.04 3.23 3.31 1b8yA1 TRP 124 HD1 -0.04 0.18 0.05 -0.04 7.22 7.36 1b8yA1 TRP 124 HE1 -0.02 0.29 0.08 -0.04 10.20 10.50 1b8yA1 TRP 124 HE3 0.08 0.04 -0.03 -0.04 7.59 7.63 1b8yA1 TRP 124 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.38 1b8yA1 TRP 124 HZ3 0.03 0.08 -0.06 -0.04 7.13 7.14 1b8yA1 TRP 124 HH2 0.01 -0.12 0.00 -0.04 7.19 7.03 1b8yA1 GLU 125 H 0.32 0.41 -0.04 -0.55 8.60 8.75 1b8yA1 GLU 125 HA 0.21 0.11 0.42 -0.75 4.29 4.27 1b8yA1 GLU 125 HB2 0.21 -0.04 0.14 -0.04 2.09 2.35 1b8yA1 GLU 125 HB3 0.14 -0.02 -0.08 -0.04 1.99 1.99 1b8yA1 GLU 125 HG2 0.13 0.45 0.11 -0.04 2.34 2.99 1b8yA1 GLU 125 HG3 0.61 -0.04 -0.09 -0.04 2.34 2.77 1b8yA1 GLU 126 H 0.10 0.40 -0.28 -0.55 8.60 8.28 1b8yA1 GLU 126 HA 0.06 0.03 0.41 -0.75 4.29 4.04 1b8yA1 GLU 126 HB2 0.03 0.10 0.04 -0.04 2.09 2.22 1b8yA1 GLU 126 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 1b8yA1 GLU 126 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 1b8yA1 GLU 126 HG3 0.04 0.23 0.06 -0.04 2.34 2.63 1b8yA1 VAL 127 H 0.13 0.28 -0.39 -0.55 8.24 7.72 1b8yA1 VAL 127 HA 0.06 0.19 0.97 -0.75 4.13 4.60 1b8yA1 VAL 127 HB 0.09 -0.05 0.18 -0.04 2.12 2.30 1b8yA1 VAL 127 HG13 0.02 -0.04 -0.09 -0.04 0.97 0.82 1b8yA1 VAL 127 HG23 0.17 0.02 0.02 -0.04 0.95 1.11 1b8yA1 THR 128 H 0.11 0.37 -0.23 -0.55 8.28 7.97 1b8yA1 THR 128 HA 0.11 0.40 0.68 -0.75 4.39 4.83 1b8yA1 THR 128 HB 0.10 0.03 0.08 -0.04 4.32 4.49 1b8yA1 THR 128 HG23 0.24 -0.01 -0.22 -0.04 1.22 1.19 1b8yA1 PRO 129 HA 0.02 0.12 0.78 -0.51 4.44 4.84 1b8yA1 PRO 129 HB2 0.02 -0.10 0.12 -0.04 2.28 2.28 1b8yA1 PRO 129 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1b8yA1 PRO 129 HG2 0.06 -0.07 0.00 -0.04 2.03 1.99 1b8yA1 PRO 129 HG3 0.08 0.16 0.07 -0.04 2.03 2.30 1b8yA1 PRO 129 HD2 0.13 0.03 0.05 -0.04 3.68 3.85 1b8yA1 PRO 129 HD3 0.09 0.34 -0.38 -0.04 3.65 3.66 1b8yA1 LEU 130 H -0.06 0.05 -0.32 -0.55 8.37 7.50 1b8yA1 LEU 130 HA -0.22 0.18 0.63 -0.75 4.35 4.18 1b8yA1 LEU 130 HB2 -0.25 -0.04 -0.04 -0.04 1.64 1.26 1b8yA1 LEU 130 HB3 -0.66 0.00 0.01 -0.04 1.64 0.94 1b8yA1 LEU 130 HG -0.29 -0.03 0.03 -0.04 1.64 1.30 1b8yA1 LEU 130 HD13 -0.70 0.00 -0.02 -0.04 0.93 0.18 1b8yA1 LEU 130 HD23 -0.48 -0.01 0.06 -0.04 0.89 0.42 1b8yA1 THR 131 H -0.26 0.63 0.44 -0.55 8.28 8.54 1b8yA1 THR 131 HA -0.09 0.15 0.74 -0.75 4.39 4.43 1b8yA1 THR 131 HB 0.09 -0.04 0.07 -0.04 4.32 4.40 1b8yA1 THR 131 HG23 0.00 0.03 -0.15 -0.04 1.22 1.06 1b8yA1 PHE 132 H 0.20 0.18 0.15 -0.55 8.34 8.32 1b8yA1 PHE 132 HA -0.13 0.40 1.10 -0.75 4.62 5.24 1b8yA1 PHE 132 HB2 0.02 -0.06 -0.01 -0.04 3.15 3.06 1b8yA1 PHE 132 HB3 0.08 -0.02 -0.12 -0.04 3.06 2.96 1b8yA1 PHE 132 HD2 -0.07 -0.03 -0.18 -0.04 7.28 6.95 1b8yA1 PHE 132 HE2 -0.08 0.05 -0.14 -0.04 7.38 7.16 1b8yA1 PHE 132 HZ -0.09 0.05 -0.13 -0.04 7.32 7.12 1b8yA1 SER 133 H 0.00 0.63 0.42 -0.55 8.46 8.96 1b8yA1 SER 133 HA 0.20 0.15 0.64 -0.75 4.49 4.72 1b8yA1 SER 133 HB2 0.09 -0.04 0.14 -0.04 3.95 4.10 1b8yA1 SER 133 HB3 0.25 0.06 -0.04 -0.04 3.93 4.16 1b8yA1 ARG 134 H -0.10 0.14 0.17 -0.55 8.46 8.12 1b8yA1 ARG 134 HA -0.92 0.26 0.79 -0.75 4.34 3.72 1b8yA1 ARG 134 HB2 -0.56 -0.03 0.02 -0.04 1.90 1.28 1b8yA1 ARG 134 HB3 -0.38 -0.04 0.10 -0.04 1.80 1.44 1b8yA1 ARG 134 HG2 -1.03 0.07 -0.23 -0.04 1.67 0.43 1b8yA1 ARG 134 HG3 -1.05 0.02 0.01 -0.04 1.67 0.61 1b8yA1 ARG 134 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 1b8yA1 ARG 134 HD3 -0.36 -0.03 -0.06 -0.04 3.22 2.74 1b8yA1 LEU 135 H -0.48 0.74 0.43 -0.55 8.37 8.51 1b8yA1 LEU 135 HA -0.17 0.12 0.93 -0.75 4.35 4.48 1b8yA1 LEU 135 HB2 -0.15 -0.00 -0.08 -0.04 1.64 1.36 1b8yA1 LEU 135 HB3 -0.07 0.11 -0.01 -0.04 1.64 1.62 1b8yA1 LEU 135 HG -0.13 -0.03 -0.12 -0.04 1.64 1.31 1b8yA1 LEU 135 HD13 -0.05 0.01 -0.22 -0.04 0.93 0.63 1b8yA1 LEU 135 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.77 1b8yA1 TYR 136 H 0.09 0.13 0.15 -0.55 8.29 8.12 1b8yA1 TYR 136 HA -0.02 0.22 0.90 -0.75 4.56 4.90 1b8yA1 TYR 136 HB2 -0.01 -0.01 0.06 -0.04 3.06 3.07 1b8yA1 TYR 136 HB3 0.00 0.01 0.13 -0.04 2.98 3.09 1b8yA1 TYR 136 HD2 -0.00 0.03 0.01 -0.04 7.15 7.14 1b8yA1 TYR 136 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1b8yA1 GLU 137 H 0.04 0.14 0.05 -0.55 8.60 8.28 1b8yA1 GLU 137 HA 0.05 0.16 0.51 -0.75 4.29 4.25 1b8yA1 GLU 137 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 1b8yA1 GLU 137 HB3 0.06 0.10 -0.14 -0.04 1.99 1.98 1b8yA1 GLU 137 HG2 0.06 -0.11 -0.03 -0.04 2.34 2.22 1b8yA1 GLU 137 HG3 0.03 0.02 -0.19 -0.04 2.34 2.17 1b8yA1 GLY 138 H 0.03 0.10 0.09 -0.55 8.43 8.10 1b8yA1 GLY 138 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1b8yA1 GLY 138 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 1b8yA1 GLU 139 H 0.01 0.12 0.10 -0.55 8.60 8.28 1b8yA1 GLU 139 HA 0.02 0.10 0.63 -0.75 4.29 4.28 1b8yA1 GLU 139 HB2 0.02 -0.08 0.10 -0.04 2.09 2.08 1b8yA1 GLU 139 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 1b8yA1 GLU 139 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 1b8yA1 GLU 139 HG3 0.03 0.19 -0.03 -0.04 2.34 2.49 1b8yA1 ALA 140 H 0.00 0.13 -0.01 -0.55 8.40 7.98 1b8yA1 ALA 140 HA -0.04 0.16 0.75 -0.75 4.34 4.45 1b8yA1 ALA 140 HB3 -0.05 0.01 -0.41 -0.04 1.41 0.93 1b8yA1 ASP 141 H -0.10 0.05 0.12 -0.55 8.40 7.92 1b8yA1 ASP 141 HA 0.03 0.08 0.50 -0.75 4.63 4.49 1b8yA1 ASP 141 HB2 -0.39 0.08 0.25 -0.04 2.71 2.61 1b8yA1 ASP 141 HB3 -0.76 0.09 0.07 -0.04 2.70 2.06 1b8yA1 ILE 142 H -0.01 0.42 0.08 -0.55 8.25 8.18 1b8yA1 ILE 142 HA 0.11 0.32 0.71 -0.75 4.18 4.57 1b8yA1 ILE 142 HB 0.07 -0.14 0.17 -0.04 1.89 1.95 1b8yA1 ILE 142 HG12 0.17 0.31 -0.03 -0.04 1.49 1.90 1b8yA1 ILE 142 HG13 -0.11 -0.14 -0.22 -0.04 1.21 0.70 1b8yA1 ILE 142 HG23 0.05 0.05 -0.12 -0.04 0.93 0.86 1b8yA1 ILE 142 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 1b8yA1 MET 143 H 0.09 0.33 -0.05 -0.55 8.47 8.30 1b8yA1 MET 143 HA 0.06 0.07 0.88 -0.75 4.52 4.77 1b8yA1 MET 143 HB2 0.11 0.02 0.10 -0.04 2.15 2.33 1b8yA1 MET 143 HB3 0.09 -0.03 0.00 -0.04 2.03 2.05 1b8yA1 MET 143 HG2 0.06 0.20 -0.17 -0.04 2.63 2.69 1b8yA1 MET 143 HG3 0.06 0.00 -0.03 -0.04 2.56 2.56 1b8yA1 MET 143 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.06 1b8yA1 ILE 144 H 0.07 0.69 0.45 -0.55 8.25 8.91 1b8yA1 ILE 144 HA 0.09 0.38 1.07 -0.75 4.18 4.97 1b8yA1 ILE 144 HB 0.04 -0.05 0.17 -0.04 1.89 2.02 1b8yA1 ILE 144 HG12 0.08 0.05 -0.10 -0.04 1.49 1.48 1b8yA1 ILE 144 HG13 0.08 0.02 -0.40 -0.04 1.21 0.87 1b8yA1 ILE 144 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1b8yA1 ILE 144 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.71 1b8yA1 SER 145 H 0.12 0.63 0.42 -0.55 8.46 9.08 1b8yA1 SER 145 HA 0.05 0.04 0.68 -0.75 4.49 4.50 1b8yA1 SER 145 HB2 0.11 -0.00 0.09 -0.04 3.95 4.10 1b8yA1 SER 145 HB3 0.10 0.05 -0.16 -0.04 3.93 3.87 1b8yA1 PHE 146 H 0.25 0.19 0.12 -0.55 8.34 8.35 1b8yA1 PHE 146 HA 0.10 0.25 0.91 -0.75 4.62 5.13 1b8yA1 PHE 146 HB2 0.01 -0.02 -0.09 -0.04 3.15 3.01 1b8yA1 PHE 146 HB3 0.05 0.01 -0.08 -0.04 3.06 3.00 1b8yA1 PHE 146 HD2 -0.10 0.09 -0.19 -0.04 7.28 7.03 1b8yA1 PHE 146 HE2 -0.81 0.06 -0.04 -0.04 7.38 6.55 1b8yA1 PHE 146 HZ -0.67 -0.00 -0.05 -0.04 7.32 6.56 1b8yA1 ALA 147 H 0.15 0.61 0.39 -0.55 8.40 9.00 1b8yA1 ALA 147 HA 0.12 0.12 0.74 -0.75 4.34 4.57 1b8yA1 ALA 147 HB3 -0.04 0.04 -0.23 -0.04 1.41 1.14 1b8yA1 VAL 148 H 0.12 0.28 0.11 -0.55 8.24 8.19 1b8yA1 VAL 148 HA 0.17 0.08 0.94 -0.75 4.13 4.57 1b8yA1 VAL 148 HB 0.10 -0.01 0.01 -0.04 2.12 2.17 1b8yA1 VAL 148 HG13 0.08 -0.02 -0.28 -0.04 0.97 0.70 1b8yA1 VAL 148 HG23 0.09 0.02 -0.08 -0.04 0.95 0.94 1b8yA1 ARG 149 H 0.26 -0.00 0.00 -0.55 8.46 8.17 1b8yA1 ARG 149 HA 0.20 0.37 0.27 -0.75 4.34 4.43 1b8yA1 ARG 149 HB2 0.11 0.12 -0.09 -0.04 1.90 1.99 1b8yA1 ARG 149 HB3 0.09 0.03 0.13 -0.04 1.80 2.01 1b8yA1 ARG 149 HG2 0.10 -0.16 -0.15 -0.04 1.67 1.43 1b8yA1 ARG 149 HG3 0.07 0.04 -0.07 -0.04 1.67 1.67 1b8yA1 ARG 149 HD2 0.08 0.07 -0.01 -0.04 3.22 3.31 1b8yA1 ARG 149 HD3 0.11 -0.03 -0.10 -0.04 3.22 3.17 1b8yA1 GLU 150 H 0.09 0.10 0.18 -0.55 8.60 8.43 1b8yA1 GLU 150 HA 0.02 0.02 0.74 -0.75 4.29 4.32 1b8yA1 GLU 150 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 1b8yA1 GLU 150 HB3 0.01 0.01 0.19 -0.04 1.99 2.16 1b8yA1 GLU 150 HG2 -0.07 0.03 -0.00 -0.04 2.34 2.26 1b8yA1 GLU 150 HG3 -0.05 -0.01 -0.20 -0.04 2.34 2.04 1b8yA1 HIS 151 H -0.29 0.01 0.15 -0.55 8.41 7.73 1b8yA1 HIS 151 HA -0.01 0.21 0.81 -0.75 4.63 4.88 1b8yA1 HIS 151 HB2 -0.03 0.00 0.03 -0.04 3.26 3.22 1b8yA1 HIS 151 HB3 0.05 0.12 -0.39 -0.04 3.20 2.94 1b8yA1 HIS 151 HD2 -0.41 0.02 -0.22 -0.04 6.97 6.32 1b8yA1 HIS 151 HE1 -0.77 0.18 -0.08 -0.04 7.75 7.04 1b8yA1 GLY 152 H -0.20 0.04 0.10 -0.55 8.43 7.81 1b8yA1 GLY 152 HA2 -0.10 0.02 0.24 -0.51 4.01 3.66 1b8yA1 GLY 152 HA3 -0.07 0.23 0.59 -0.51 4.01 4.25 1b8yA1 ASP 153 H -0.35 -0.01 -0.03 -0.55 8.40 7.46 1b8yA1 ASP 153 HA -0.06 0.20 0.33 -0.75 4.63 4.36 1b8yA1 ASP 153 HB2 0.12 -0.12 0.15 -0.04 2.71 2.82 1b8yA1 ASP 153 HB3 0.01 0.18 -0.03 -0.04 2.70 2.82 1b8yA1 PHE 154 H 0.13 0.20 0.06 -0.55 8.34 8.19 1b8yA1 PHE 154 HA -0.28 0.15 0.43 -0.75 4.62 4.17 1b8yA1 PHE 154 HB2 -0.27 -0.01 0.10 -0.04 3.15 2.93 1b8yA1 PHE 154 HB3 -0.99 0.05 0.04 -0.04 3.06 2.12 1b8yA1 PHE 154 HD2 -0.23 -0.00 0.02 -0.04 7.28 7.03 1b8yA1 PHE 154 HE2 -0.10 -0.00 -0.01 -0.04 7.38 7.23 1b8yA1 PHE 154 HZ -0.08 -0.01 -0.01 -0.04 7.32 7.18 1b8yA1 TYR 155 H -0.03 -0.01 -0.69 -0.55 8.29 7.01 1b8yA1 TYR 155 HA 0.04 0.27 0.91 -0.75 4.56 5.02 1b8yA1 TYR 155 HB2 -0.13 -0.05 0.01 -0.04 3.06 2.85 1b8yA1 TYR 155 HB3 0.02 0.07 -0.04 -0.04 2.98 2.98 1b8yA1 TYR 155 HD2 0.04 -0.01 -0.09 -0.04 7.15 7.05 1b8yA1 TYR 155 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.82 1b8yA1 PRO 156 HA 0.03 0.06 0.39 -0.51 4.44 4.41 1b8yA1 PRO 156 HB2 0.07 0.11 -0.21 -0.04 2.28 2.21 1b8yA1 PRO 156 HB3 -0.02 -0.14 -0.07 -0.04 2.02 1.75 1b8yA1 PRO 156 HG2 0.04 0.06 -0.02 -0.04 2.03 2.06 1b8yA1 PRO 156 HG3 -0.04 0.00 -0.01 -0.04 2.03 1.94 1b8yA1 PRO 156 HD2 -0.02 0.16 0.10 -0.04 3.68 3.89 1b8yA1 PRO 156 HD3 -0.14 0.11 -0.17 -0.04 3.65 3.40 1b8yA1 PHE 157 H 0.22 0.41 0.15 -0.55 8.34 8.57 1b8yA1 PHE 157 HA 0.14 0.19 0.63 -0.75 4.62 4.84 1b8yA1 PHE 157 HB2 0.06 -0.16 0.07 -0.04 3.15 3.08 1b8yA1 PHE 157 HB3 0.05 -0.08 0.14 -0.04 3.06 3.12 1b8yA1 PHE 157 HD2 -0.14 0.01 -0.22 -0.04 7.28 6.89 1b8yA1 PHE 157 HE2 -0.37 -0.02 -0.39 -0.04 7.38 6.56 1b8yA1 PHE 157 HZ -0.53 0.13 -0.30 -0.04 7.32 6.59 1b8yA1 ASP 158 H 0.26 0.25 0.10 -0.55 8.40 8.47 1b8yA1 ASP 158 HA 0.12 0.16 0.71 -0.75 4.63 4.87 1b8yA1 ASP 158 HB2 0.09 -0.01 0.11 -0.04 2.71 2.86 1b8yA1 ASP 158 HB3 0.15 0.06 -0.14 -0.04 2.70 2.72 1b8yA1 GLY 159 H 0.11 -0.11 -0.05 -0.55 8.43 7.83 1b8yA1 GLY 159 HA2 0.03 -0.07 0.32 -0.51 4.01 3.79 1b8yA1 GLY 159 HA3 0.03 0.16 0.50 -0.51 4.01 4.19 1b8yA1 PRO 160 HA -0.09 -0.00 0.35 -0.51 4.44 4.19 1b8yA1 PRO 160 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.21 1b8yA1 PRO 160 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 1b8yA1 PRO 160 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 1b8yA1 PRO 160 HG3 -0.03 0.11 0.13 -0.04 2.03 2.20 1b8yA1 PRO 160 HD2 -0.00 0.13 0.21 -0.04 3.68 3.98 1b8yA1 PRO 160 HD3 0.00 0.01 0.23 -0.04 3.65 3.85 1b8yA1 GLY 161 H -0.13 -0.00 0.08 -0.55 8.43 7.83 1b8yA1 GLY 161 HA2 -0.09 -0.04 0.28 -0.51 4.01 3.66 1b8yA1 GLY 161 HA3 -0.04 0.08 0.50 -0.51 4.01 4.04 1b8yA1 ASN 162 H -0.02 0.05 0.09 -0.55 8.53 8.11 1b8yA1 ASN 162 HA 0.02 -0.01 0.34 -0.75 4.76 4.35 1b8yA1 ASN 162 HB2 0.04 0.24 -0.05 -0.04 2.88 3.07 1b8yA1 ASN 162 HB3 0.05 -0.06 0.16 -0.04 2.79 2.90 1b8yA1 ASN 162 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.93 1b8yA1 ASN 162 HD22 0.03 0.17 -0.14 -0.04 7.74 7.76 1b8yA1 VAL 163 H 0.08 0.12 0.16 -0.55 8.24 8.05 1b8yA1 VAL 163 HA 0.08 0.03 0.60 -0.75 4.13 4.09 1b8yA1 VAL 163 HB 0.25 -0.04 0.13 -0.04 2.12 2.43 1b8yA1 VAL 163 HG13 0.31 0.00 -0.14 -0.04 0.97 1.11 1b8yA1 VAL 163 HG23 0.15 0.01 0.06 -0.04 0.95 1.13 1b8yA1 LEU 164 H 0.03 0.15 0.26 -0.55 8.37 8.26 1b8yA1 LEU 164 HA -0.12 0.15 0.68 -0.75 4.35 4.31 1b8yA1 LEU 164 HB2 0.05 0.03 0.03 -0.04 1.64 1.71 1b8yA1 LEU 164 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.50 1b8yA1 LEU 164 HG -0.10 0.14 0.09 -0.04 1.64 1.73 1b8yA1 LEU 164 HD13 -0.53 -0.02 -0.01 -0.04 0.93 0.32 1b8yA1 LEU 164 HD23 -0.26 -0.00 -0.23 -0.04 0.89 0.36 1b8yA1 ALA 165 H 0.09 0.27 0.17 -0.55 8.40 8.39 1b8yA1 ALA 165 HA -0.16 0.07 0.67 -0.75 4.34 4.17 1b8yA1 ALA 165 HB3 -0.22 0.03 -0.05 -0.04 1.41 1.12 1b8yA1 HIS 166 H -0.12 0.65 0.36 -0.55 8.41 8.76 1b8yA1 HIS 166 HA -0.01 0.09 0.33 -0.75 4.63 4.29 1b8yA1 HIS 166 HB2 -0.23 0.03 0.13 -0.04 3.26 3.16 1b8yA1 HIS 166 HB3 0.03 0.10 0.12 -0.04 3.20 3.41 1b8yA1 HIS 166 HD2 0.04 0.01 -0.17 -0.04 6.97 6.81 1b8yA1 HIS 166 HE1 0.55 -0.06 -0.17 -0.04 7.75 8.02 1b8yA1 ALA 167 H -0.14 0.28 0.21 -0.55 8.40 8.20 1b8yA1 ALA 167 HA -0.12 0.27 0.97 -0.75 4.34 4.69 1b8yA1 ALA 167 HB3 0.03 -0.00 -0.06 -0.04 1.41 1.33 1b8yA1 TYR 168 H 0.07 0.59 0.15 -0.55 8.29 8.55 1b8yA1 TYR 168 HA -0.23 0.10 0.84 -0.75 4.56 4.52 1b8yA1 TYR 168 HB2 -0.10 0.08 0.17 -0.04 3.06 3.17 1b8yA1 TYR 168 HB3 -0.18 0.00 0.00 -0.04 2.98 2.77 1b8yA1 TYR 168 HD2 -0.15 0.10 -0.06 -0.04 7.15 7.00 1b8yA1 TYR 168 HE2 0.02 -0.04 -0.13 -0.04 6.85 6.66 1b8yA1 ALA 169 H -0.44 0.02 0.11 -0.55 8.40 7.54 1b8yA1 ALA 169 HA -0.36 0.36 0.39 -0.75 4.34 3.98 1b8yA1 ALA 169 HB3 -1.06 -0.01 0.08 -0.04 1.41 0.39 1b8yA1 PRO 170 HA -1.03 0.08 0.33 -0.51 4.44 3.30 1b8yA1 PRO 170 HB2 -0.78 -0.05 -0.37 -0.04 2.28 1.04 1b8yA1 PRO 170 HB3 -2.52 -0.03 -0.16 -0.04 2.02 -0.74 1b8yA1 PRO 170 HG2 -0.28 0.11 -0.38 -0.04 2.03 1.44 1b8yA1 PRO 170 HG3 -0.33 0.24 -0.14 -0.04 2.03 1.77 1b8yA1 PRO 170 HD2 -0.27 0.09 -0.02 -0.04 3.68 3.43 1b8yA1 PRO 170 HD3 -0.13 0.20 -0.02 -0.04 3.65 3.65 1b8yA1 GLY 171 H -1.20 0.31 0.09 -0.55 8.43 7.09 1b8yA1 GLY 171 HA2 -0.32 -0.03 0.25 -0.51 4.01 3.41 1b8yA1 GLY 171 HA3 -0.26 0.12 0.60 -0.51 4.01 3.96 1b8yA1 PRO 172 HA 0.09 0.16 0.60 -0.51 4.44 4.77 1b8yA1 PRO 172 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 1b8yA1 PRO 172 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1b8yA1 PRO 172 HG2 -0.04 -0.01 0.03 -0.04 2.03 1.96 1b8yA1 PRO 172 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1b8yA1 PRO 172 HD2 -0.10 0.12 0.21 -0.04 3.68 3.87 1b8yA1 PRO 172 HD3 -0.08 0.12 0.19 -0.04 3.65 3.85 1b8yA1 GLY 173 H 0.05 0.10 0.16 -0.55 8.43 8.18 1b8yA1 GLY 173 HA2 0.01 -0.02 0.35 -0.51 4.01 3.85 1b8yA1 GLY 173 HA3 -0.02 -0.01 0.46 -0.51 4.01 3.93 1b8yA1 ILE 174 H -0.08 0.06 0.19 -0.55 8.25 7.86 1b8yA1 ILE 174 HA -0.06 0.09 0.50 -0.75 4.18 3.96 1b8yA1 ILE 174 HB -0.15 -0.03 0.12 -0.04 1.89 1.78 1b8yA1 ILE 174 HG12 -1.05 0.01 -0.02 -0.04 1.49 0.39 1b8yA1 ILE 174 HG13 -0.11 0.02 0.05 -0.04 1.21 1.12 1b8yA1 ILE 174 HG23 -0.38 -0.01 -0.06 -0.04 0.93 0.44 1b8yA1 ILE 174 HD13 -0.22 -0.01 -0.04 -0.04 0.88 0.58 1b8yA1 ASN 175 H -0.09 0.22 -0.42 -0.55 8.53 7.69 1b8yA1 ASN 175 HA -0.01 -0.07 0.42 -0.75 4.76 4.35 1b8yA1 ASN 175 HB2 -0.10 -0.05 -0.49 -0.04 2.88 2.20 1b8yA1 ASN 175 HB3 -0.19 0.31 -0.37 -0.04 2.79 2.50 1b8yA1 ASN 175 HD21 -0.11 -0.11 -0.02 -0.04 7.03 6.75 1b8yA1 ASN 175 HD22 -0.10 0.33 0.02 -0.04 7.74 7.95 1b8yA1 GLY 176 H 0.05 0.32 -0.27 -0.55 8.43 7.98 1b8yA1 GLY 176 HA2 0.33 0.09 0.37 -0.51 4.01 4.28 1b8yA1 GLY 176 HA3 0.48 0.19 0.76 -0.51 4.01 4.92 1b8yA1 ASP 177 H 0.12 0.42 -0.31 -0.55 8.40 8.09 1b8yA1 ASP 177 HA 0.08 0.00 0.47 -0.75 4.63 4.43 1b8yA1 ASP 177 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 1b8yA1 ASP 177 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 1b8yA1 ALA 178 H -0.01 0.58 0.33 -0.55 8.40 8.75 1b8yA1 ALA 178 HA -0.17 0.24 1.08 -0.75 4.34 4.73 1b8yA1 ALA 178 HB3 -0.10 -0.01 -0.06 -0.04 1.41 1.20 1b8yA1 HIS 179 H -0.18 0.77 0.37 -0.55 8.41 8.82 1b8yA1 HIS 179 HA -0.03 0.26 1.12 -0.75 4.63 5.22 1b8yA1 HIS 179 HB2 0.05 -0.04 0.01 -0.04 3.26 3.24 1b8yA1 HIS 179 HB3 0.14 -0.03 -0.11 -0.04 3.20 3.16 1b8yA1 HIS 179 HD2 0.11 0.06 -0.22 -0.04 6.97 6.88 1b8yA1 HIS 179 HE1 0.24 -0.02 -0.17 -0.04 7.75 7.75 1b8yA1 PHE 180 H -0.01 0.63 0.45 -0.55 8.34 8.86 1b8yA1 PHE 180 HA -0.17 0.15 1.06 -0.75 4.62 4.91 1b8yA1 PHE 180 HB2 -1.07 -0.07 0.09 -0.04 3.15 2.05 1b8yA1 PHE 180 HB3 -0.57 0.03 -0.02 -0.04 3.06 2.46 1b8yA1 PHE 180 HD2 -0.80 0.09 -0.08 -0.04 7.28 6.44 1b8yA1 PHE 180 HE2 -0.28 -0.01 -0.22 -0.04 7.38 6.83 1b8yA1 PHE 180 HZ -0.20 0.02 -0.11 -0.04 7.32 6.99 1b8yA1 ASP 181 H -0.22 0.65 0.33 -0.55 8.40 8.61 1b8yA1 ASP 181 HA -0.64 0.25 0.77 -0.75 4.63 4.26 1b8yA1 ASP 181 HB2 -1.39 0.05 -0.01 -0.04 2.71 1.32 1b8yA1 ASP 181 HB3 -0.28 0.05 0.27 -0.04 2.70 2.70 1b8yA1 ASP 182 H 0.10 0.57 0.28 -0.55 8.40 8.80 1b8yA1 ASP 182 HA 0.47 0.16 0.64 -0.75 4.63 5.14 1b8yA1 ASP 182 HB2 0.26 -0.02 0.00 -0.04 2.71 2.91 1b8yA1 ASP 182 HB3 0.15 0.02 -0.00 -0.04 2.70 2.83 1b8yA1 ASP 183 H -0.01 0.04 -0.41 -0.55 8.40 7.47 1b8yA1 ASP 183 HA -0.01 0.28 0.99 -0.75 4.63 5.14 1b8yA1 ASP 183 HB2 -0.02 -0.01 -0.12 -0.04 2.71 2.53 1b8yA1 ASP 183 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.62 1b8yA1 GLU 184 H -0.14 0.37 -0.11 -0.55 8.60 8.18 1b8yA1 GLU 184 HA -0.31 0.08 0.84 -0.75 4.29 4.15 1b8yA1 GLU 184 HB2 -1.56 0.01 -0.08 -0.04 2.09 0.41 1b8yA1 GLU 184 HB3 -0.91 -0.08 0.03 -0.04 1.99 1.00 1b8yA1 GLU 184 HG2 -0.28 0.19 0.18 -0.04 2.34 2.39 1b8yA1 GLU 184 HG3 -0.64 -0.03 0.08 -0.04 2.34 1.71 1b8yA1 GLN 185 H -0.36 0.12 0.09 -0.55 8.47 7.77 1b8yA1 GLN 185 HA -0.18 0.20 1.02 -0.75 4.36 4.64 1b8yA1 GLN 185 HB2 -0.12 0.03 0.05 -0.04 2.15 2.07 1b8yA1 GLN 185 HB3 -0.13 -0.08 0.15 -0.04 2.02 1.91 1b8yA1 GLN 185 HG2 -0.03 0.08 -0.06 -0.04 2.40 2.35 1b8yA1 GLN 185 HG3 -0.04 0.03 0.01 -0.04 2.39 2.35 1b8yA1 GLN 185 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 1b8yA1 GLN 185 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.71 1b8yA1 TRP 186 H 0.03 0.16 0.04 -0.55 7.97 7.65 1b8yA1 TRP 186 HA -0.00 0.27 0.55 -0.75 4.62 4.69 1b8yA1 TRP 186 HB2 -0.02 -0.09 0.06 -0.04 3.23 3.15 1b8yA1 TRP 186 HB3 0.01 -0.03 -0.02 -0.04 3.23 3.15 1b8yA1 TRP 186 HD1 0.03 -0.05 0.01 -0.04 7.22 7.17 1b8yA1 TRP 186 HE1 0.14 0.14 -0.24 -0.04 10.20 10.19 1b8yA1 TRP 186 HE3 0.01 -0.02 -0.20 -0.04 7.59 7.34 1b8yA1 TRP 186 HZ2 0.02 0.15 0.10 -0.04 7.44 7.67 1b8yA1 TRP 186 HZ3 0.00 0.03 -0.30 -0.04 7.13 6.83 1b8yA1 TRP 186 HH2 0.06 0.00 -0.13 -0.04 7.19 7.08 1b8yA1 THR 187 H 0.27 0.54 0.35 -0.55 8.28 8.89 1b8yA1 THR 187 HA 0.11 0.26 0.92 -0.75 4.39 4.92 1b8yA1 THR 187 HB 0.06 -0.19 0.13 -0.04 4.32 4.29 1b8yA1 THR 187 HG23 0.02 0.08 -0.20 -0.04 1.22 1.09 1b8yA1 LYS 188 H 0.07 0.20 0.16 -0.55 8.42 8.30 1b8yA1 LYS 188 HA 0.08 0.10 0.77 -0.75 4.32 4.52 1b8yA1 LYS 188 HB2 0.05 0.01 0.07 -0.04 1.87 1.95 1b8yA1 LYS 188 HB3 0.04 0.03 0.06 -0.04 1.79 1.87 1b8yA1 LYS 188 HG2 0.02 0.01 0.09 -0.04 1.46 1.54 1b8yA1 LYS 188 HG3 0.02 0.01 0.11 -0.04 1.46 1.56 1b8yA1 LYS 188 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1b8yA1 LYS 188 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 1b8yA1 LYS 188 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1b8yA1 LYS 188 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1b8yA1 ASP 189 H 0.07 -0.02 -0.04 -0.55 8.40 7.86 1b8yA1 ASP 189 HA 0.04 0.28 0.74 -0.75 4.63 4.94 1b8yA1 ASP 189 HB2 0.03 -0.01 0.17 -0.04 2.71 2.86 1b8yA1 ASP 189 HB3 0.03 0.08 0.01 -0.04 2.70 2.78 1b8yA1 THR 190 H 0.04 0.18 0.14 -0.55 8.28 8.10 1b8yA1 THR 190 HA 0.08 0.18 0.72 -0.75 4.39 4.61 1b8yA1 THR 190 HB 0.05 0.35 0.25 -0.04 4.32 4.93 1b8yA1 THR 190 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.17 1b8yA1 THR 191 H 0.05 -0.14 -0.48 -0.55 8.28 7.16 1b8yA1 THR 191 HA 0.04 0.28 0.82 -0.75 4.39 4.78 1b8yA1 THR 191 HB 0.03 -0.10 0.05 -0.04 4.32 4.26 1b8yA1 THR 191 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1b8yA1 GLY 192 H 0.05 -0.10 -0.15 -0.55 8.43 7.69 1b8yA1 GLY 192 HA2 0.01 0.24 0.57 -0.51 4.01 4.31 1b8yA1 GLY 192 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 1b8yA1 THR 193 H -0.14 0.26 0.12 -0.55 8.28 7.98 1b8yA1 THR 193 HA -0.04 0.22 1.02 -0.75 4.39 4.83 1b8yA1 THR 193 HB -0.59 0.05 -0.01 -0.04 4.32 3.72 1b8yA1 THR 193 HG23 -0.37 0.01 -0.03 -0.04 1.22 0.80 1b8yA1 ASN 194 H 0.30 0.26 -0.00 -0.55 8.53 8.54 1b8yA1 ASN 194 HA 0.23 0.13 0.53 -0.75 4.76 4.90 1b8yA1 ASN 194 HB2 0.17 0.22 -0.06 -0.04 2.88 3.17 1b8yA1 ASN 194 HB3 0.24 -0.00 0.09 -0.04 2.79 3.07 1b8yA1 ASN 194 HD21 0.13 0.05 -0.22 -0.04 7.03 6.95 1b8yA1 ASN 194 HD22 0.12 0.33 -0.41 -0.04 7.74 7.74 1b8yA1 LEU 195 H 0.27 0.60 0.34 -0.55 8.37 9.03 1b8yA1 LEU 195 HA 0.15 0.11 0.40 -0.75 4.35 4.25 1b8yA1 LEU 195 HB2 0.15 -0.01 0.08 -0.04 1.64 1.82 1b8yA1 LEU 195 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 1b8yA1 LEU 195 HG -0.28 0.01 -0.24 -0.04 1.64 1.09 1b8yA1 LEU 195 HD13 -1.26 0.00 -0.03 -0.04 0.93 -0.40 1b8yA1 LEU 195 HD23 -0.15 0.01 -0.07 -0.04 0.89 0.63 1b8yA1 PHE 196 H 0.20 0.13 -0.02 -0.55 8.34 8.10 1b8yA1 PHE 196 HA -0.07 0.15 0.49 -0.75 4.62 4.44 1b8yA1 PHE 196 HB2 -0.07 0.01 0.12 -0.04 3.15 3.18 1b8yA1 PHE 196 HB3 -0.06 -0.04 0.09 -0.04 3.06 3.01 1b8yA1 PHE 196 HD2 -0.16 0.06 -0.02 -0.04 7.28 7.13 1b8yA1 PHE 196 HE2 -0.55 0.05 -0.30 -0.04 7.38 6.54 1b8yA1 PHE 196 HZ -0.58 0.05 -0.13 -0.04 7.32 6.61 1b8yA1 LEU 197 H -0.01 0.06 -0.25 -0.55 8.37 7.62 1b8yA1 LEU 197 HA -0.78 0.09 0.31 -0.75 4.35 3.22 1b8yA1 LEU 197 HB2 0.10 0.01 0.07 -0.04 1.64 1.78 1b8yA1 LEU 197 HB3 -0.10 0.13 0.01 -0.04 1.64 1.64 1b8yA1 LEU 197 HG 0.02 -0.12 0.01 -0.04 1.64 1.51 1b8yA1 LEU 197 HD13 0.01 0.03 0.06 -0.04 0.93 0.98 1b8yA1 LEU 197 HD23 -0.32 0.02 -0.03 -0.04 0.89 0.51 1b8yA1 VAL 198 H 0.14 0.34 -0.21 -0.55 8.24 7.96 1b8yA1 VAL 198 HA 0.16 0.11 0.49 -0.75 4.13 4.14 1b8yA1 VAL 198 HB 0.36 0.03 0.04 -0.04 2.12 2.51 1b8yA1 VAL 198 HG13 0.32 0.00 -0.17 -0.04 0.97 1.08 1b8yA1 VAL 198 HG23 0.25 0.02 -0.04 -0.04 0.95 1.14 1b8yA1 ALA 199 H 0.02 0.58 -0.15 -0.55 8.40 8.30 1b8yA1 ALA 199 HA 0.32 0.01 0.35 -0.75 4.34 4.27 1b8yA1 ALA 199 HB3 -0.06 0.00 0.02 -0.04 1.41 1.33 1b8yA1 ALA 200 H -0.28 0.58 -0.17 -0.55 8.40 7.99 1b8yA1 ALA 200 HA 0.11 0.07 0.42 -0.75 4.34 4.18 1b8yA1 ALA 200 HB3 -0.44 0.01 0.07 -0.04 1.41 1.01 1b8yA1 HIS 201 H 0.12 0.40 -0.24 -0.55 8.41 8.15 1b8yA1 HIS 201 HA 0.15 -0.00 0.38 -0.75 4.63 4.40 1b8yA1 HIS 201 HB2 0.06 0.07 0.11 -0.04 3.26 3.45 1b8yA1 HIS 201 HB3 0.08 0.07 0.13 -0.04 3.20 3.44 1b8yA1 HIS 201 HD2 0.16 -0.06 -0.24 -0.04 6.97 6.78 1b8yA1 HIS 201 HE1 0.11 0.13 -0.35 -0.04 7.75 7.59 1b8yA1 GLU 202 H 0.17 0.57 -0.11 -0.55 8.60 8.69 1b8yA1 GLU 202 HA 0.12 0.03 0.38 -0.75 4.29 4.07 1b8yA1 GLU 202 HB2 0.02 0.05 -0.00 -0.04 2.09 2.11 1b8yA1 GLU 202 HB3 -0.05 -0.03 -0.12 -0.04 1.99 1.75 1b8yA1 GLU 202 HG2 0.06 0.31 -0.06 -0.04 2.34 2.62 1b8yA1 GLU 202 HG3 -0.41 -0.07 -0.17 -0.04 2.34 1.64 1b8yA1 ILE 203 H 0.09 0.58 -0.25 -0.55 8.25 8.12 1b8yA1 ILE 203 HA -0.02 0.04 0.52 -0.75 4.18 3.96 1b8yA1 ILE 203 HB 0.18 0.10 0.04 -0.04 1.89 2.17 1b8yA1 ILE 203 HG12 -0.08 -0.01 -0.07 -0.04 1.49 1.28 1b8yA1 ILE 203 HG13 0.01 -0.06 -0.11 -0.04 1.21 1.01 1b8yA1 ILE 203 HG23 -0.18 -0.01 -0.13 -0.04 0.93 0.57 1b8yA1 ILE 203 HD13 -0.09 -0.02 -0.18 -0.04 0.88 0.55 1b8yA1 GLY 204 H 0.03 0.40 -0.29 -0.55 8.43 8.02 1b8yA1 GLY 204 HA2 -1.14 -0.01 0.44 -0.51 4.01 2.80 1b8yA1 GLY 204 HA3 -0.34 0.05 0.28 -0.51 4.01 3.49 1b8yA1 HIS 205 H -0.33 0.31 -0.20 -0.55 8.41 7.65 1b8yA1 HIS 205 HA 0.18 0.31 0.56 -0.75 4.63 4.91 1b8yA1 HIS 205 HB2 0.01 0.14 0.04 -0.04 3.26 3.41 1b8yA1 HIS 205 HB3 0.13 -0.04 -0.27 -0.04 3.20 2.97 1b8yA1 HIS 205 HD2 0.04 -0.12 -0.05 -0.04 6.97 6.79 1b8yA1 HIS 205 HE1 -0.69 -0.12 -0.15 -0.04 7.75 6.75 1b8yA1 SER 206 H 0.08 0.45 -0.14 -0.55 8.46 8.30 1b8yA1 SER 206 HA 0.13 0.25 0.40 -0.75 4.49 4.52 1b8yA1 SER 206 HB2 0.06 0.03 0.08 -0.04 3.95 4.08 1b8yA1 SER 206 HB3 0.22 -0.04 0.06 -0.04 3.93 4.13 1b8yA1 LEU 207 H -0.01 0.31 -0.58 -0.55 8.37 7.55 1b8yA1 LEU 207 HA 0.46 0.06 0.79 -0.75 4.35 4.90 1b8yA1 LEU 207 HB2 -0.31 0.15 0.14 -0.04 1.64 1.58 1b8yA1 LEU 207 HB3 0.03 -0.05 0.09 -0.04 1.64 1.66 1b8yA1 LEU 207 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 1b8yA1 LEU 207 HD13 0.21 -0.01 -0.15 -0.04 0.93 0.93 1b8yA1 LEU 207 HD23 -0.31 -0.01 -0.10 -0.04 0.89 0.43 1b8yA1 GLY 208 H 0.17 0.45 -0.12 -0.55 8.43 8.38 1b8yA1 GLY 208 HA2 0.23 -0.04 0.34 -0.51 4.01 4.04 1b8yA1 GLY 208 HA3 0.11 0.27 1.00 -0.51 4.01 4.88 1b8yA1 LEU 209 H 0.06 0.50 0.13 -0.55 8.37 8.52 1b8yA1 LEU 209 HA -0.00 0.09 0.85 -0.75 4.35 4.53 1b8yA1 LEU 209 HB2 -0.19 0.10 0.06 -0.04 1.64 1.57 1b8yA1 LEU 209 HB3 -0.13 -0.04 -0.08 -0.04 1.64 1.34 1b8yA1 LEU 209 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1b8yA1 LEU 209 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.64 1b8yA1 LEU 209 HD23 -0.04 -0.04 -0.01 -0.04 0.89 0.76 1b8yA1 PHE 210 H -0.08 0.55 0.15 -0.55 8.34 8.41 1b8yA1 PHE 210 HA -0.52 0.14 0.65 -0.75 4.62 4.14 1b8yA1 PHE 210 HB2 -1.33 -0.02 -0.37 -0.04 3.15 1.39 1b8yA1 PHE 210 HB3 -0.40 0.05 -0.33 -0.04 3.06 2.34 1b8yA1 PHE 210 HD2 -0.52 0.09 0.00 -0.04 7.28 6.82 1b8yA1 PHE 210 HE2 -0.20 -0.00 0.01 -0.04 7.38 7.15 1b8yA1 PHE 210 HZ -0.03 -0.02 0.02 -0.04 7.32 7.24 1b8yA1 HIS 211 H -1.95 0.07 0.06 -0.55 8.41 6.05 1b8yA1 HIS 211 HA -0.26 0.35 0.74 -0.75 4.63 4.70 1b8yA1 HIS 211 HB2 -0.73 -0.09 0.07 -0.04 3.26 2.48 1b8yA1 HIS 211 HB3 -0.30 0.08 -0.02 -0.04 3.20 2.92 1b8yA1 HIS 211 HD2 -0.07 0.29 -0.18 -0.04 6.97 6.97 1b8yA1 HIS 211 HE1 0.01 -0.03 0.00 -0.04 7.75 7.68 1b8yA1 SER 212 H 0.10 0.46 -0.05 -0.55 8.46 8.43 1b8yA1 SER 212 HA 0.08 0.15 0.72 -0.75 4.49 4.69 1b8yA1 SER 212 HB2 0.15 0.04 -0.04 -0.04 3.95 4.06 1b8yA1 SER 212 HB3 0.18 -0.00 -0.22 -0.04 3.93 3.85 1b8yA1 ALA 213 H 0.08 0.17 0.11 -0.55 8.40 8.22 1b8yA1 ALA 213 HA 0.15 0.24 0.80 -0.75 4.34 4.78 1b8yA1 ALA 213 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1b8yA1 ASN 214 H 0.11 0.04 0.00 -0.55 8.53 8.14 1b8yA1 ASN 214 HA 0.01 0.07 0.63 -0.75 4.76 4.72 1b8yA1 ASN 214 HB2 0.06 0.10 0.14 -0.04 2.88 3.15 1b8yA1 ASN 214 HB3 0.07 -0.07 0.13 -0.04 2.79 2.89 1b8yA1 ASN 214 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 1b8yA1 ASN 214 HD22 0.04 -0.02 0.04 -0.04 7.74 7.77 1b8yA1 THR 215 H -0.13 0.18 0.23 -0.55 8.28 8.02 1b8yA1 THR 215 HA -1.25 0.18 0.46 -0.75 4.39 3.03 1b8yA1 THR 215 HB -0.46 0.05 0.11 -0.04 4.32 3.98 1b8yA1 THR 215 HG23 -0.25 0.03 0.08 -0.04 1.22 1.05 1b8yA1 GLU 216 H -0.10 -0.06 -0.30 -0.55 8.60 7.59 1b8yA1 GLU 216 HA -0.07 0.22 0.69 -0.75 4.29 4.37 1b8yA1 GLU 216 HB2 -0.06 -0.01 0.05 -0.04 2.09 2.03 1b8yA1 GLU 216 HB3 -0.03 -0.11 -0.02 -0.04 1.99 1.79 1b8yA1 GLU 216 HG2 -0.05 0.01 0.02 -0.04 2.34 2.27 1b8yA1 GLU 216 HG3 -0.05 0.06 0.06 -0.04 2.34 2.37 1b8yA1 ALA 217 H 0.01 0.33 -0.37 -0.55 8.40 7.82 1b8yA1 ALA 217 HA 0.05 -0.09 0.26 -0.75 4.34 3.80 1b8yA1 ALA 217 HB3 0.14 0.00 0.02 -0.04 1.41 1.53 1b8yA1 LEU 218 H 0.09 -0.03 0.22 -0.55 8.37 8.11 1b8yA1 LEU 218 HA 0.20 0.16 0.57 -0.75 4.35 4.53 1b8yA1 LEU 218 HB2 0.14 -0.02 0.14 -0.04 1.64 1.86 1b8yA1 LEU 218 HB3 0.19 -0.06 0.14 -0.04 1.64 1.86 1b8yA1 LEU 218 HG 0.31 0.07 -0.24 -0.04 1.64 1.74 1b8yA1 LEU 218 HD13 0.20 0.01 0.02 -0.04 0.93 1.13 1b8yA1 LEU 218 HD23 0.10 -0.01 -0.18 -0.04 0.89 0.75 1b8yA1 MET 219 H 0.21 -0.08 -0.12 -0.55 8.47 7.94 1b8yA1 MET 219 HA 0.22 0.26 0.43 -0.75 4.52 4.66 1b8yA1 MET 219 HB2 0.14 -0.16 0.05 -0.04 2.15 2.14 1b8yA1 MET 219 HB3 0.03 0.27 0.18 -0.04 2.03 2.47 1b8yA1 MET 219 HG2 0.26 -0.19 0.02 -0.04 2.63 2.68 1b8yA1 MET 219 HG3 0.03 0.11 -0.03 -0.04 2.56 2.63 1b8yA1 MET 219 HE3 -0.84 0.05 -0.16 -0.04 2.10 1.11 1b8yA1 TYR 220 H 0.31 0.25 -0.76 -0.55 8.29 7.54 1b8yA1 TYR 220 HA 0.01 0.19 0.49 -0.75 4.56 4.49 1b8yA1 TYR 220 HB2 0.07 0.03 0.01 -0.04 3.06 3.13 1b8yA1 TYR 220 HB3 0.08 0.09 -0.01 -0.04 2.98 3.09 1b8yA1 TYR 220 HD2 0.05 0.12 -0.23 -0.04 7.15 7.05 1b8yA1 TYR 220 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1b8yA1 PRO 221 HA -0.63 0.16 0.43 -0.51 4.44 3.89 1b8yA1 PRO 221 HB2 -0.46 -0.03 0.05 -0.04 2.28 1.79 1b8yA1 PRO 221 HB3 -1.20 0.01 0.09 -0.04 2.02 0.88 1b8yA1 PRO 221 HG2 -0.65 -0.02 -0.00 -0.04 2.03 1.32 1b8yA1 PRO 221 HG3 -0.44 0.01 0.03 -0.04 2.03 1.60 1b8yA1 PRO 221 HD2 -1.66 0.05 0.19 -0.04 3.68 2.22 1b8yA1 PRO 221 HD3 -0.45 0.27 0.23 -0.04 3.65 3.67 1b8yA1 LEU 222 H -0.37 0.14 -0.35 -0.55 8.37 7.24 1b8yA1 LEU 222 HA -0.05 0.21 1.15 -0.75 4.35 4.90 1b8yA1 LEU 222 HB2 0.16 0.00 -0.01 -0.04 1.64 1.75 1b8yA1 LEU 222 HB3 0.06 0.03 0.00 -0.04 1.64 1.69 1b8yA1 LEU 222 HG -0.33 -0.06 -0.17 -0.04 1.64 1.05 1b8yA1 LEU 222 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.91 1b8yA1 LEU 222 HD23 -0.08 0.04 -0.12 -0.04 0.89 0.69 1b8yA1 TYR 223 H 0.13 0.09 0.13 -0.55 8.29 8.08 1b8yA1 TYR 223 HA -0.08 0.10 0.44 -0.75 4.56 4.26 1b8yA1 TYR 223 HB2 -0.05 0.02 0.08 -0.04 3.06 3.06 1b8yA1 TYR 223 HB3 -0.01 -0.03 0.09 -0.04 2.98 2.99 1b8yA1 TYR 223 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.98 1b8yA1 TYR 223 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 1b8yA1 HIS 224 H -0.93 0.36 0.27 -0.55 8.41 7.57 1b8yA1 HIS 224 HA -0.46 0.01 0.24 -0.75 4.63 3.67 1b8yA1 HIS 224 HB2 -0.14 -0.04 0.16 -0.04 3.26 3.20 1b8yA1 HIS 224 HB3 -0.10 0.14 0.11 -0.04 3.20 3.30 1b8yA1 HIS 224 HD2 0.03 0.19 -0.16 -0.04 6.97 6.98 1b8yA1 HIS 224 HE1 -0.03 -0.06 -0.09 -0.04 7.75 7.52 1b8yA1 SER 225 H -0.09 0.13 0.09 -0.55 8.46 8.04 1b8yA1 SER 225 HA -0.21 0.25 0.97 -0.75 4.49 4.75 1b8yA1 SER 225 HB2 0.04 -0.16 0.20 -0.04 3.95 3.99 1b8yA1 SER 225 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.86 1b8yA1 LEU 226 H 0.06 0.15 0.13 -0.55 8.37 8.17 1b8yA1 LEU 226 HA 0.08 0.24 0.90 -0.75 4.35 4.82 1b8yA1 LEU 226 HB2 0.10 -0.08 -0.22 -0.04 1.64 1.40 1b8yA1 LEU 226 HB3 0.08 -0.13 -0.15 -0.04 1.64 1.40 1b8yA1 LEU 226 HG 0.14 -0.02 -0.26 -0.04 1.64 1.47 1b8yA1 LEU 226 HD13 0.24 0.02 -0.15 -0.04 0.93 0.99 1b8yA1 LEU 226 HD23 0.13 0.06 -0.08 -0.04 0.89 0.95 1b8yA1 THR 227 H 0.04 0.19 0.12 -0.55 8.28 8.09 1b8yA1 THR 227 HA 0.03 0.14 0.66 -0.75 4.39 4.47 1b8yA1 THR 227 HB 0.02 0.05 0.13 -0.04 4.32 4.47 1b8yA1 THR 227 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 1b8yA1 ASP 228 H 0.05 0.15 -0.15 -0.55 8.40 7.90 1b8yA1 ASP 228 HA 0.04 0.12 0.83 -0.75 4.63 4.86 1b8yA1 ASP 228 HB2 0.02 0.10 -0.20 -0.04 2.71 2.60 1b8yA1 ASP 228 HB3 0.03 0.02 0.08 -0.04 2.70 2.79 1b8yA1 LEU 229 H 0.05 0.23 0.06 -0.55 8.37 8.16 1b8yA1 LEU 229 HA 0.12 0.10 0.35 -0.75 4.35 4.17 1b8yA1 LEU 229 HB2 0.04 -0.01 0.11 -0.04 1.64 1.74 1b8yA1 LEU 229 HB3 0.01 0.07 -0.03 -0.04 1.64 1.66 1b8yA1 LEU 229 HG 0.12 0.02 0.01 -0.04 1.64 1.75 1b8yA1 LEU 229 HD13 0.10 0.02 -0.08 -0.04 0.93 0.93 1b8yA1 LEU 229 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1b8yA1 THR 230 H 0.03 0.03 -0.31 -0.55 8.28 7.49 1b8yA1 THR 230 HA 0.03 0.18 0.55 -0.75 4.39 4.39 1b8yA1 THR 230 HB 0.01 0.07 0.12 -0.04 4.32 4.47 1b8yA1 THR 230 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.17 1b8yA1 ARG 231 H 0.06 0.32 -0.41 -0.55 8.46 7.88 1b8yA1 ARG 231 HA 0.02 0.17 0.67 -0.75 4.34 4.45 1b8yA1 ARG 231 HB2 0.04 0.04 0.05 -0.04 1.90 1.99 1b8yA1 ARG 231 HB3 0.01 -0.01 0.13 -0.04 1.80 1.89 1b8yA1 ARG 231 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 1b8yA1 ARG 231 HG3 0.03 -0.11 -0.04 -0.04 1.67 1.51 1b8yA1 ARG 231 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1b8yA1 ARG 231 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 1b8yA1 PHE 232 H 0.20 0.31 -0.43 -0.55 8.34 7.87 1b8yA1 PHE 232 HA 0.03 0.01 0.51 -0.75 4.62 4.41 1b8yA1 PHE 232 HB2 0.12 -0.08 0.09 -0.04 3.15 3.23 1b8yA1 PHE 232 HB3 0.08 0.06 0.09 -0.04 3.06 3.25 1b8yA1 PHE 232 HD2 0.09 -0.01 -0.15 -0.04 7.28 7.17 1b8yA1 PHE 232 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.23 1b8yA1 PHE 232 HZ -0.14 -0.02 -0.13 -0.04 7.32 6.99 1b8yA1 ARG 233 H -0.84 0.26 0.22 -0.55 8.46 7.55 1b8yA1 ARG 233 HA -0.47 0.06 0.41 -0.75 4.34 3.59 1b8yA1 ARG 233 HB2 -0.19 0.02 0.08 -0.04 1.90 1.76 1b8yA1 ARG 233 HB3 -0.17 0.11 -0.13 -0.04 1.80 1.57 1b8yA1 ARG 233 HG2 -0.20 0.05 -0.05 -0.04 1.67 1.44 1b8yA1 ARG 233 HG3 -0.24 -0.03 -0.30 -0.04 1.67 1.07 1b8yA1 ARG 233 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.06 1b8yA1 ARG 233 HD3 -0.09 0.00 -0.06 -0.04 3.22 3.03 1b8yA1 LEU 234 H -0.33 0.17 0.10 -0.55 8.37 7.76 1b8yA1 LEU 234 HA -0.27 -0.05 0.64 -0.75 4.35 3.91 1b8yA1 LEU 234 HB2 -0.23 0.04 0.16 -0.04 1.64 1.57 1b8yA1 LEU 234 HB3 -0.16 0.05 -0.03 -0.04 1.64 1.46 1b8yA1 LEU 234 HG -0.25 -0.09 -0.03 -0.04 1.64 1.23 1b8yA1 LEU 234 HD13 -0.57 -0.02 0.00 -0.04 0.93 0.31 1b8yA1 LEU 234 HD23 -0.48 0.03 -0.06 -0.04 0.89 0.34 1b8yA1 SER 235 H -0.09 -0.03 0.21 -0.55 8.46 8.01 1b8yA1 SER 235 HA -0.07 0.27 0.73 -0.75 4.49 4.66 1b8yA1 SER 235 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 1b8yA1 SER 235 HB3 -0.04 0.25 -0.05 -0.04 3.93 4.06 1b8yA1 GLN 236 H -0.01 0.20 0.15 -0.55 8.47 8.26 1b8yA1 GLN 236 HA 0.00 0.18 0.47 -0.75 4.36 4.26 1b8yA1 GLN 236 HB2 0.01 -0.04 0.15 -0.04 2.15 2.23 1b8yA1 GLN 236 HB3 0.03 0.06 -0.03 -0.04 2.02 2.04 1b8yA1 GLN 236 HG2 -0.01 0.02 0.06 -0.04 2.40 2.43 1b8yA1 GLN 236 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1b8yA1 GLN 236 HE21 0.02 0.07 0.00 -0.04 6.97 7.03 1b8yA1 GLN 236 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1b8yA1 ASP 237 H 0.05 0.02 -0.22 -0.55 8.40 7.69 1b8yA1 ASP 237 HA 0.15 0.18 0.48 -0.75 4.63 4.69 1b8yA1 ASP 237 HB2 0.09 -0.01 0.10 -0.04 2.71 2.85 1b8yA1 ASP 237 HB3 0.10 -0.11 0.05 -0.04 2.70 2.71 1b8yA1 ASP 238 H 0.07 0.05 -0.21 -0.55 8.40 7.75 1b8yA1 ASP 238 HA 0.17 0.13 0.49 -0.75 4.63 4.66 1b8yA1 ASP 238 HB2 0.02 0.12 0.09 -0.04 2.71 2.89 1b8yA1 ASP 238 HB3 0.30 0.13 0.06 -0.04 2.70 3.14 1b8yA1 ILE 239 H 0.03 0.34 -0.18 -0.55 8.25 7.89 1b8yA1 ILE 239 HA 0.10 0.12 0.54 -0.75 4.18 4.19 1b8yA1 ILE 239 HB 0.01 0.02 0.13 -0.04 1.89 2.01 1b8yA1 ILE 239 HG12 0.00 0.06 -0.01 -0.04 1.49 1.49 1b8yA1 ILE 239 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.09 1b8yA1 ILE 239 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 1b8yA1 ILE 239 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1b8yA1 ASN 240 H -0.01 0.54 -0.09 -0.55 8.53 8.43 1b8yA1 ASN 240 HA -0.06 0.08 0.48 -0.75 4.76 4.50 1b8yA1 ASN 240 HB2 0.07 0.01 0.15 -0.04 2.88 3.07 1b8yA1 ASN 240 HB3 0.10 -0.00 -0.01 -0.04 2.79 2.83 1b8yA1 ASN 240 HD21 0.07 -0.08 -0.05 -0.04 7.03 6.94 1b8yA1 ASN 240 HD22 0.15 -0.02 -0.05 -0.04 7.74 7.77 1b8yA1 GLY 241 H -0.39 0.45 -0.20 -0.55 8.43 7.75 1b8yA1 GLY 241 HA2 -2.34 0.04 0.40 -0.51 4.01 1.60 1b8yA1 GLY 241 HA3 -0.69 0.03 0.26 -0.51 4.01 3.10 1b8yA1 ILE 242 H -0.03 0.48 -0.13 -0.55 8.25 8.02 1b8yA1 ILE 242 HA -0.02 0.12 0.45 -0.75 4.18 3.97 1b8yA1 ILE 242 HB 0.22 -0.02 0.11 -0.04 1.89 2.15 1b8yA1 ILE 242 HG12 0.30 -0.01 -0.02 -0.04 1.49 1.72 1b8yA1 ILE 242 HG13 0.34 -0.00 0.01 -0.04 1.21 1.52 1b8yA1 ILE 242 HG23 0.33 0.03 0.03 -0.04 0.93 1.28 1b8yA1 ILE 242 HD13 -0.04 0.00 0.01 -0.04 0.88 0.81 1b8yA1 GLN 243 H -0.02 0.49 -0.16 -0.55 8.47 8.23 1b8yA1 GLN 243 HA 0.07 0.14 0.61 -0.75 4.36 4.43 1b8yA1 GLN 243 HB2 -0.00 0.04 0.06 -0.04 2.15 2.20 1b8yA1 GLN 243 HB3 0.03 -0.12 -0.05 -0.04 2.02 1.84 1b8yA1 GLN 243 HG2 0.09 0.32 -0.07 -0.04 2.40 2.69 1b8yA1 GLN 243 HG3 0.07 -0.00 0.10 -0.04 2.39 2.52 1b8yA1 GLN 243 HE21 0.04 -0.16 0.06 -0.04 6.97 6.86 1b8yA1 GLN 243 HE22 0.07 0.67 0.21 -0.04 7.69 8.60 1b8yA1 SER 244 H -0.17 0.31 -0.50 -0.55 8.46 7.55 1b8yA1 SER 244 HA -0.02 0.03 0.59 -0.75 4.49 4.34 1b8yA1 SER 244 HB2 0.07 -0.11 0.09 -0.04 3.95 3.97 1b8yA1 SER 244 HB3 -0.11 0.12 0.13 -0.04 3.93 4.04 1b8yA1 LEU 245 H -0.15 0.25 -0.35 -0.55 8.37 7.57 1b8yA1 LEU 245 HA -0.25 0.07 0.68 -0.75 4.35 4.09 1b8yA1 LEU 245 HB2 -0.38 0.13 0.24 -0.04 1.64 1.59 1b8yA1 LEU 245 HB3 -1.42 -0.01 0.04 -0.04 1.64 0.21 1b8yA1 LEU 245 HG -0.32 0.02 0.06 -0.04 1.64 1.36 1b8yA1 LEU 245 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.68 1b8yA1 LEU 245 HD23 -0.06 0.06 -0.03 -0.04 0.89 0.81 1b8yA1 TYR 246 H -0.06 0.40 0.18 -0.55 8.29 8.27 1b8yA1 TYR 246 HA 0.03 0.17 0.78 -0.75 4.56 4.79 1b8yA1 TYR 246 HB2 0.04 0.09 0.09 -0.04 3.06 3.25 1b8yA1 TYR 246 HB3 0.04 -0.09 0.12 -0.04 2.98 3.00 1b8yA1 TYR 246 HD2 0.05 0.03 0.05 -0.04 7.15 7.23 1b8yA1 TYR 246 HE2 0.10 0.14 0.15 -0.04 6.85 7.20 1b8yA1 GLY 247 H 0.04 0.20 0.04 -0.55 8.43 8.17 1b8yA1 GLY 247 HA2 0.04 0.05 0.44 -0.51 4.01 4.03 1b8yA1 GLY 247 HA3 0.06 0.09 0.71 -0.51 4.01 4.36 1b8yA1 PRO 248 HA 0.06 0.28 0.52 -0.51 4.44 4.79 1b8yA1 PRO 248 HB2 0.03 0.07 0.03 -0.04 2.28 2.37 1b8yA1 PRO 248 HB3 0.04 -0.05 0.09 -0.04 2.02 2.05 1b8yA1 PRO 248 HG2 0.03 0.04 -0.02 -0.04 2.03 2.05 1b8yA1 PRO 248 HG3 0.03 -0.05 0.05 -0.04 2.03 2.02 1b8yA1 PRO 248 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 1b8yA1 PRO 248 HD3 0.04 0.08 0.20 -0.04 3.65 3.93 1b8yA1 PRO 249 HA 0.04 0.16 -0.02 -0.51 4.44 4.11 1b8yA1 PRO 249 HB2 0.03 -0.08 0.01 -0.04 2.28 2.20 1b8yA1 PRO 249 HB3 0.05 0.31 -0.10 -0.04 2.02 2.23 1b8yA1 PRO 249 HG2 0.03 -0.10 0.02 -0.04 2.03 1.95 1b8yA1 PRO 249 HG3 0.04 0.24 0.09 -0.04 2.03 2.36 1b8yA1 PRO 249 HD2 0.04 -0.02 0.11 -0.04 3.68 3.77 1b8yA1 PRO 249 HD3 0.06 0.26 -0.31 -0.04 3.65 3.63