============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 1 0.900 -22.614 17.512 45.485 -99.200 -91.000 HIS 2 0.900 -13.866 13.776 45.844 -99.200 -91.000 HIS 3 0.900 -18.364 12.882 53.574 -99.200 -91.000 HIS 4 0.900 -23.806 10.544 48.413 -99.200 -91.000 TYR 8 0.840 -23.389 6.314 47.716 -99.200 -91.000 TYR 17 0.840 -13.088 -7.510 54.998 -99.200 -91.000 PHE 20 1.000 -17.482 -11.642 45.969 -99.200 -91.000 TYR 21 0.840 -9.309 -10.528 53.288 -99.200 -91.000 PHE 23 1.000 -4.021 -13.853 56.877 -99.200 -91.000 HIS 41 0.900 19.695 -0.173 57.674 -99.200 -91.000 PHE 47 1.000 17.336 7.771 70.449 -99.200 -91.000 PHE 65 1.000 19.734 -3.411 54.074 -99.200 -91.000 HIS 66 0.900 13.770 0.726 47.087 -99.200 -91.000 TYR 74 0.840 19.911 13.879 61.092 -99.200 -91.000 PHE 95 1.000 7.330 8.689 61.257 -99.200 -91.000 HIS 107 0.900 4.034 25.332 52.257 -99.200 -91.000 PHE 111 1.000 9.658 24.082 52.833 -99.200 -91.000 TRP 134 1.040 -15.775 8.994 54.415 -99.200 -91.000 TRP6 134 1.020 -14.559 7.657 55.926 -99.200 -91.000 TYR 136 0.840 -8.340 17.589 57.450 -99.200 -91.000 TYR 138 0.840 -9.435 13.289 47.223 -99.200 -91.000 TYR 161 0.840 -2.845 4.930 67.472 -99.200 -91.000 HIS 180 0.900 2.720 7.565 43.242 -99.200 -91.000 PHE 181 1.000 5.204 1.404 47.622 -99.200 -91.000 PHE 188 1.000 8.812 6.995 66.352 -99.200 -91.000 HIS 199 0.900 -4.356 -11.346 51.714 -99.200 -91.000 TRP 203 1.040 -8.724 -9.429 48.688 -99.200 -91.000 TRP6 203 1.020 -10.791 -8.302 48.727 -99.200 -91.000 PHE 220 1.000 15.304 -14.400 55.566 -99.200 -91.000 TYR 229 0.840 0.101 -14.325 54.808 -99.200 -91.000 TYR 250 0.840 15.132 -19.248 57.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o0yA1 HIS -3 HA 0.06 0.08 0.24 -0.75 4.63 4.24 1o0yA1 HIS -3 HB2 0.05 0.01 0.13 -0.04 3.26 3.41 1o0yA1 HIS -3 HB3 0.07 0.00 0.06 -0.04 3.20 3.29 1o0yA1 HIS -3 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1o0yA1 HIS -3 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 1o0yA1 HIS -2 H 0.28 0.20 0.14 -0.55 8.41 8.48 1o0yA1 HIS -2 HA -0.02 0.13 0.55 -0.75 4.63 4.53 1o0yA1 HIS -2 HB2 0.02 0.06 0.13 -0.04 3.26 3.43 1o0yA1 HIS -2 HB3 0.03 -0.04 0.08 -0.04 3.20 3.23 1o0yA1 HIS -2 HD2 -0.10 0.01 0.05 -0.04 6.97 6.89 1o0yA1 HIS -2 HE1 -1.60 0.08 -0.06 -0.04 7.75 6.12 1o0yA1 HIS -1 H 0.27 0.17 -0.10 -0.55 8.41 8.21 1o0yA1 HIS -1 HA 0.12 -0.01 0.42 -0.75 4.63 4.41 1o0yA1 HIS -1 HB2 0.13 -0.06 0.12 -0.04 3.26 3.41 1o0yA1 HIS -1 HB3 0.12 0.16 0.07 -0.04 3.20 3.50 1o0yA1 HIS -1 HD2 0.11 -0.37 0.09 -0.04 6.97 6.76 1o0yA1 HIS -1 HE1 0.03 0.08 0.05 -0.04 7.75 7.87 1o0yA1 HIS 0 H 0.26 0.21 -0.38 -0.55 8.41 7.96 1o0yA1 HIS 0 HA 0.00 0.02 0.39 -0.75 4.63 4.29 1o0yA1 HIS 0 HB2 0.02 0.01 0.13 -0.04 3.26 3.39 1o0yA1 HIS 0 HB3 -0.15 0.16 0.12 -0.04 3.20 3.29 1o0yA1 HIS 0 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 1o0yA1 HIS 0 HE1 -0.13 0.01 -0.01 -0.04 7.75 7.58 1o0yA1 MET 1 H -0.11 0.51 -0.08 -0.55 8.47 8.24 1o0yA1 MET 1 HA -0.31 0.02 0.40 -0.75 4.52 3.87 1o0yA1 MET 1 HB2 -0.29 0.07 0.17 -0.04 2.15 2.05 1o0yA1 MET 1 HB3 -0.17 -0.00 0.06 -0.04 2.03 1.88 1o0yA1 MET 1 HG2 -0.14 -0.03 0.04 -0.04 2.63 2.45 1o0yA1 MET 1 HG3 -0.09 0.19 0.09 -0.04 2.56 2.71 1o0yA1 MET 1 HE3 0.09 -0.02 -0.07 -0.04 2.10 2.07 1o0yA1 ILE 2 H -0.31 0.62 -0.18 -0.55 8.25 7.84 1o0yA1 ILE 2 HA -0.29 0.06 0.44 -0.75 4.18 3.63 1o0yA1 ILE 2 HB -0.22 0.02 0.12 -0.04 1.89 1.77 1o0yA1 ILE 2 HG12 -0.39 0.03 -0.02 -0.04 1.49 1.07 1o0yA1 ILE 2 HG13 -0.76 0.10 0.02 -0.04 1.21 0.53 1o0yA1 ILE 2 HG23 -0.35 -0.02 -0.13 -0.04 0.93 0.39 1o0yA1 ILE 2 HD13 -0.29 -0.03 -0.18 -0.04 0.88 0.34 1o0yA1 GLU 3 H -0.17 0.60 -0.10 -0.55 8.60 8.38 1o0yA1 GLU 3 HA -0.35 -0.03 0.47 -0.75 4.29 3.62 1o0yA1 GLU 3 HB2 0.22 -0.03 0.14 -0.04 2.09 2.37 1o0yA1 GLU 3 HB3 0.05 0.16 0.21 -0.04 1.99 2.37 1o0yA1 GLU 3 HG2 0.30 -0.01 0.00 -0.04 2.34 2.59 1o0yA1 GLU 3 HG3 0.26 0.01 -0.23 -0.04 2.34 2.35 1o0yA1 TYR 4 H -0.07 0.51 -0.18 -0.55 8.29 8.01 1o0yA1 TYR 4 HA -0.12 0.02 0.53 -0.75 4.56 4.24 1o0yA1 TYR 4 HB2 -0.20 0.12 0.16 -0.04 3.06 3.10 1o0yA1 TYR 4 HB3 -0.13 -0.02 0.01 -0.04 2.98 2.80 1o0yA1 TYR 4 HD2 -0.16 -0.05 -0.09 -0.04 7.15 6.81 1o0yA1 TYR 4 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1o0yA1 ARG 5 H -0.09 0.55 -0.04 -0.55 8.46 8.33 1o0yA1 ARG 5 HA -0.05 0.03 0.55 -0.75 4.34 4.11 1o0yA1 ARG 5 HB2 -0.15 0.11 0.20 -0.04 1.90 2.02 1o0yA1 ARG 5 HB3 -0.11 -0.01 -0.01 -0.04 1.80 1.62 1o0yA1 ARG 5 HG2 -0.06 -0.02 0.05 -0.04 1.67 1.59 1o0yA1 ARG 5 HG3 -0.08 0.01 0.02 -0.04 1.67 1.58 1o0yA1 ARG 5 HD2 -0.05 -0.05 0.10 -0.04 3.22 3.17 1o0yA1 ARG 5 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 1o0yA1 ILE 6 H -0.22 0.58 -0.19 -0.55 8.25 7.87 1o0yA1 ILE 6 HA -0.19 0.02 0.41 -0.75 4.18 3.67 1o0yA1 ILE 6 HB -0.38 0.15 0.21 -0.04 1.89 1.83 1o0yA1 ILE 6 HG12 -0.50 -0.05 0.06 -0.04 1.49 0.96 1o0yA1 ILE 6 HG13 -0.50 0.23 0.08 -0.04 1.21 0.98 1o0yA1 ILE 6 HG23 -0.32 -0.03 -0.10 -0.04 0.93 0.44 1o0yA1 ILE 6 HD13 -1.73 -0.04 -0.05 -0.04 0.88 -0.98 1o0yA1 GLU 7 H -0.09 0.61 -0.08 -0.55 8.60 8.50 1o0yA1 GLU 7 HA -0.04 -0.04 0.41 -0.75 4.29 3.86 1o0yA1 GLU 7 HB2 -0.09 0.09 0.21 -0.04 2.09 2.26 1o0yA1 GLU 7 HB3 -0.08 -0.05 0.05 -0.04 1.99 1.87 1o0yA1 GLU 7 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 1o0yA1 GLU 7 HG3 -0.00 0.15 0.12 -0.04 2.34 2.56 1o0yA1 GLU 8 H -0.05 0.68 -0.18 -0.55 8.60 8.51 1o0yA1 GLU 8 HA -0.01 -0.01 0.50 -0.75 4.29 4.02 1o0yA1 GLU 8 HB2 -0.02 0.12 0.18 -0.04 2.09 2.34 1o0yA1 GLU 8 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 1o0yA1 GLU 8 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.25 1o0yA1 GLU 8 HG3 -0.05 0.12 0.10 -0.04 2.34 2.47 1o0yA1 ALA 9 H -0.02 0.56 -0.13 -0.55 8.40 8.27 1o0yA1 ALA 9 HA 0.11 0.05 0.43 -0.75 4.34 4.18 1o0yA1 ALA 9 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1o0yA1 VAL 10 H 0.01 0.57 -0.13 -0.55 8.24 8.14 1o0yA1 VAL 10 HA 0.08 0.02 0.52 -0.75 4.13 4.00 1o0yA1 VAL 10 HB 0.00 0.09 0.13 -0.04 2.12 2.31 1o0yA1 VAL 10 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.86 1o0yA1 VAL 10 HG23 -0.06 0.02 0.02 -0.04 0.95 0.89 1o0yA1 ALA 11 H 0.05 0.56 -0.17 -0.55 8.40 8.30 1o0yA1 ALA 11 HA 0.03 -0.01 0.49 -0.75 4.34 4.10 1o0yA1 ALA 11 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1o0yA1 LYS 12 H 0.16 0.58 -0.08 -0.55 8.42 8.52 1o0yA1 LYS 12 HA 0.28 0.02 0.49 -0.75 4.32 4.36 1o0yA1 LYS 12 HB2 0.34 0.08 0.15 -0.04 1.87 2.39 1o0yA1 LYS 12 HB3 0.48 -0.01 0.02 -0.04 1.79 2.23 1o0yA1 LYS 12 HG2 0.25 -0.06 0.03 -0.04 1.46 1.65 1o0yA1 LYS 12 HG3 0.15 0.20 0.12 -0.04 1.46 1.88 1o0yA1 LYS 12 HD2 0.07 -0.00 -0.08 -0.04 1.69 1.64 1o0yA1 LYS 12 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 1o0yA1 LYS 12 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1o0yA1 LYS 12 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.97 1o0yA1 TYR 13 H 0.36 0.55 -0.23 -0.55 8.29 8.42 1o0yA1 TYR 13 HA -0.16 -0.01 0.38 -0.75 4.56 4.02 1o0yA1 TYR 13 HB2 -0.00 0.01 0.11 -0.04 3.06 3.14 1o0yA1 TYR 13 HB3 -0.00 0.10 0.24 -0.04 2.98 3.27 1o0yA1 TYR 13 HD2 -0.46 0.06 -0.03 -0.04 7.15 6.67 1o0yA1 TYR 13 HE2 -0.56 -0.04 -0.07 -0.04 6.85 6.14 1o0yA1 ARG 14 H 0.11 0.57 -0.18 -0.55 8.46 8.41 1o0yA1 ARG 14 HA -0.28 -0.03 0.42 -0.75 4.34 3.70 1o0yA1 ARG 14 HB2 -0.02 0.12 0.23 -0.04 1.90 2.19 1o0yA1 ARG 14 HB3 -0.07 -0.05 0.00 -0.04 1.80 1.64 1o0yA1 ARG 14 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 1o0yA1 ARG 14 HG3 0.16 -0.02 0.06 -0.04 1.67 1.83 1o0yA1 ARG 14 HD2 0.05 0.07 -0.16 -0.04 3.22 3.14 1o0yA1 ARG 14 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1o0yA1 GLU 15 H -0.15 0.49 -0.12 -0.55 8.60 8.27 1o0yA1 GLU 15 HA -0.30 0.04 0.40 -0.75 4.29 3.67 1o0yA1 GLU 15 HB2 -1.88 0.01 -0.04 -0.04 2.09 0.14 1o0yA1 GLU 15 HB3 -0.63 -0.08 0.10 -0.04 1.99 1.34 1o0yA1 GLU 15 HG2 -0.22 -0.10 0.03 -0.04 2.34 2.01 1o0yA1 GLU 15 HG3 -0.21 0.45 0.14 -0.04 2.34 2.68 1o0yA1 PHE 16 H 0.01 0.55 -0.09 -0.55 8.34 8.25 1o0yA1 PHE 16 HA 0.06 0.25 1.11 -0.75 4.62 5.28 1o0yA1 PHE 16 HB2 0.43 0.06 -0.01 -0.04 3.15 3.58 1o0yA1 PHE 16 HB3 0.27 -0.06 0.04 -0.04 3.06 3.27 1o0yA1 PHE 16 HD2 0.12 0.03 -0.01 -0.04 7.28 7.38 1o0yA1 PHE 16 HE2 0.05 -0.03 -0.03 -0.04 7.38 7.32 1o0yA1 PHE 16 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 1o0yA1 TYR 17 H -0.13 0.48 0.13 -0.55 8.29 8.21 1o0yA1 TYR 17 HA -0.71 0.01 0.38 -0.75 4.56 3.49 1o0yA1 TYR 17 HB2 -1.08 -0.09 0.17 -0.04 3.06 2.02 1o0yA1 TYR 17 HB3 -0.91 0.10 0.12 -0.04 2.98 2.24 1o0yA1 TYR 17 HD2 -1.53 0.02 -0.11 -0.04 7.15 5.49 1o0yA1 TYR 17 HE2 -0.04 -0.00 -0.13 -0.04 6.85 6.64 1o0yA1 GLU 18 H -1.06 0.25 0.20 -0.55 8.60 7.44 1o0yA1 GLU 18 HA -0.41 0.04 0.50 -0.75 4.29 3.68 1o0yA1 GLU 18 HB2 -0.12 0.14 -0.11 -0.04 2.09 1.96 1o0yA1 GLU 18 HB3 -0.14 -0.01 -0.01 -0.04 1.99 1.79 1o0yA1 GLU 18 HG2 -0.13 -0.06 -0.05 -0.04 2.34 2.07 1o0yA1 GLU 18 HG3 -0.08 -0.00 0.02 -0.04 2.34 2.24 1o0yA1 PHE 19 H -0.11 0.13 0.08 -0.55 8.34 7.89 1o0yA1 PHE 19 HA -0.37 0.12 0.61 -0.75 4.62 4.22 1o0yA1 PHE 19 HB2 0.08 -0.02 0.06 -0.04 3.15 3.22 1o0yA1 PHE 19 HB3 -0.07 -0.00 0.17 -0.04 3.06 3.12 1o0yA1 PHE 19 HD2 -0.00 0.05 -0.01 -0.04 7.28 7.27 1o0yA1 PHE 19 HE2 -0.24 0.06 -0.25 -0.04 7.38 6.91 1o0yA1 PHE 19 HZ -0.72 -0.12 -0.16 -0.04 7.32 6.29 1o0yA1 LYS 20 H -0.96 0.38 0.24 -0.55 8.42 7.52 1o0yA1 LYS 20 HA -0.36 0.04 0.54 -0.75 4.32 3.78 1o0yA1 LYS 20 HB2 -0.17 -0.02 0.09 -0.04 1.87 1.73 1o0yA1 LYS 20 HB3 -0.18 0.01 -0.43 -0.04 1.79 1.15 1o0yA1 LYS 20 HG2 -0.07 0.01 -0.16 -0.04 1.46 1.20 1o0yA1 LYS 20 HG3 -0.10 0.21 -0.36 -0.04 1.46 1.17 1o0yA1 LYS 20 HD2 -0.07 -0.05 -0.06 -0.04 1.69 1.47 1o0yA1 LYS 20 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.46 1o0yA1 LYS 20 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 1o0yA1 LYS 20 HE3 -0.01 0.18 -0.08 -0.04 2.99 3.05 1o0yA1 PRO 21 HA -0.97 0.01 0.41 -0.51 4.44 3.37 1o0yA1 PRO 21 HB2 -0.26 0.01 -0.08 -0.04 2.28 1.91 1o0yA1 PRO 21 HB3 -0.50 0.11 0.08 -0.04 2.02 1.68 1o0yA1 PRO 21 HG2 -0.23 0.01 0.04 -0.04 2.03 1.81 1o0yA1 PRO 21 HG3 -0.50 -0.02 0.04 -0.04 2.03 1.51 1o0yA1 PRO 21 HD2 -0.21 0.12 0.15 -0.04 3.68 3.71 1o0yA1 PRO 21 HD3 -0.25 0.09 0.19 -0.04 3.65 3.63 1o0yA1 VAL 22 H -0.18 0.48 0.54 -0.55 8.24 8.53 1o0yA1 VAL 22 HA 0.03 0.09 0.70 -0.75 4.13 4.19 1o0yA1 VAL 22 HB 0.04 -0.02 -0.07 -0.04 2.12 2.03 1o0yA1 VAL 22 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.74 1o0yA1 VAL 22 HG23 0.15 0.00 -0.06 -0.04 0.95 1.01 1o0yA1 ARG 23 H -0.16 0.44 0.20 -0.55 8.46 8.38 1o0yA1 ARG 23 HA -0.07 0.08 0.52 -0.75 4.34 4.12 1o0yA1 ARG 23 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.88 1o0yA1 ARG 23 HB3 -0.03 0.11 -0.42 -0.04 1.80 1.42 1o0yA1 ARG 23 HG2 -0.05 -0.01 -0.17 -0.04 1.67 1.39 1o0yA1 ARG 23 HG3 -0.06 0.10 -0.48 -0.04 1.67 1.19 1o0yA1 ARG 23 HD2 -0.02 0.00 -0.12 -0.04 3.22 3.04 1o0yA1 ARG 23 HD3 -0.02 0.03 -0.19 -0.04 3.22 3.01 1o0yA1 GLU 24 H -0.05 0.14 0.14 -0.55 8.60 8.28 1o0yA1 GLU 24 HA -0.08 0.03 0.67 -0.75 4.29 4.16 1o0yA1 GLU 24 HB2 -0.03 0.05 0.10 -0.04 2.09 2.16 1o0yA1 GLU 24 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 1o0yA1 GLU 24 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.27 1o0yA1 GLU 24 HG3 -0.06 -0.01 -0.07 -0.04 2.34 2.16 1o0yA1 SER 25 H -0.06 0.04 0.13 -0.55 8.46 8.03 1o0yA1 SER 25 HA -0.07 -0.01 0.28 -0.75 4.49 3.94 1o0yA1 SER 25 HB2 -0.01 0.03 -0.16 -0.04 3.95 3.77 1o0yA1 SER 25 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.90 1o0yA1 ALA 26 H -0.08 0.10 0.15 -0.55 8.40 8.01 1o0yA1 ALA 26 HA -0.00 0.23 0.94 -0.75 4.34 4.75 1o0yA1 ALA 26 HB3 -0.05 0.00 -0.04 -0.04 1.41 1.28 1o0yA1 GLY 27 H 0.05 0.13 0.14 -0.55 8.43 8.20 1o0yA1 GLY 27 HA2 0.18 0.23 0.60 -0.51 4.01 4.50 1o0yA1 GLY 27 HA3 0.09 0.05 0.35 -0.51 4.01 3.99 1o0yA1 ILE 28 H 0.13 0.24 0.14 -0.55 8.25 8.21 1o0yA1 ILE 28 HA 0.35 0.06 0.27 -0.75 4.18 4.12 1o0yA1 ILE 28 HB 0.04 0.04 0.10 -0.04 1.89 2.03 1o0yA1 ILE 28 HG12 0.02 0.09 -0.01 -0.04 1.49 1.55 1o0yA1 ILE 28 HG13 0.14 -0.03 0.05 -0.04 1.21 1.33 1o0yA1 ILE 28 HG23 0.04 0.01 -0.13 -0.04 0.93 0.81 1o0yA1 ILE 28 HD13 -0.17 0.04 -0.06 -0.04 0.88 0.64 1o0yA1 GLU 29 H 0.08 0.06 -0.18 -0.55 8.60 8.02 1o0yA1 GLU 29 HA 0.07 0.17 0.31 -0.75 4.29 4.09 1o0yA1 GLU 29 HB2 0.05 -0.07 0.05 -0.04 2.09 2.08 1o0yA1 GLU 29 HB3 0.04 0.11 -0.02 -0.04 1.99 2.09 1o0yA1 GLU 29 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 1o0yA1 GLU 29 HG3 0.03 0.07 0.02 -0.04 2.34 2.41 1o0yA1 ASP 30 H 0.07 -0.00 -0.25 -0.55 8.40 7.67 1o0yA1 ASP 30 HA 0.05 0.14 0.44 -0.75 4.63 4.50 1o0yA1 ASP 30 HB2 0.04 0.02 0.04 -0.04 2.71 2.76 1o0yA1 ASP 30 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 1o0yA1 VAL 31 H 0.10 0.47 -0.27 -0.55 8.24 7.99 1o0yA1 VAL 31 HA 0.03 0.03 0.31 -0.75 4.13 3.74 1o0yA1 VAL 31 HB 0.22 0.10 0.05 -0.04 2.12 2.45 1o0yA1 VAL 31 HG13 0.09 -0.03 -0.21 -0.04 0.97 0.78 1o0yA1 VAL 31 HG23 -0.16 0.01 -0.17 -0.04 0.95 0.59 1o0yA1 LYS 32 H 0.14 0.59 -0.12 -0.55 8.42 8.48 1o0yA1 LYS 32 HA 0.33 -0.09 0.37 -0.75 4.32 4.18 1o0yA1 LYS 32 HB2 0.11 0.03 0.15 -0.04 1.87 2.12 1o0yA1 LYS 32 HB3 0.15 0.23 -0.04 -0.04 1.79 2.09 1o0yA1 LYS 32 HG2 0.17 -0.09 0.02 -0.04 1.46 1.52 1o0yA1 LYS 32 HG3 0.15 0.02 0.04 -0.04 1.46 1.63 1o0yA1 LYS 32 HD2 0.04 -0.15 -0.09 -0.04 1.69 1.45 1o0yA1 LYS 32 HD3 -0.02 0.28 0.02 -0.04 1.68 1.93 1o0yA1 LYS 32 HE2 -0.07 0.01 0.04 -0.04 2.99 2.92 1o0yA1 LYS 32 HE3 0.02 -0.14 -0.03 -0.04 2.99 2.80 1o0yA1 SER 33 H 0.10 0.47 -0.22 -0.55 8.46 8.26 1o0yA1 SER 33 HA 0.15 0.12 0.43 -0.75 4.49 4.44 1o0yA1 SER 33 HB2 0.07 0.03 0.15 -0.04 3.95 4.16 1o0yA1 SER 33 HB3 0.08 -0.04 0.08 -0.04 3.93 4.01 1o0yA1 ALA 34 H 0.07 0.25 -0.54 -0.55 8.40 7.64 1o0yA1 ALA 34 HA -0.03 0.21 0.65 -0.75 4.34 4.42 1o0yA1 ALA 34 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 1o0yA1 ILE 35 H 0.08 0.38 -0.20 -0.55 8.25 7.96 1o0yA1 ILE 35 HA -0.07 0.04 0.40 -0.75 4.18 3.80 1o0yA1 ILE 35 HB -0.14 0.17 0.21 -0.04 1.89 2.08 1o0yA1 ILE 35 HG12 -0.14 -0.14 -0.12 -0.04 1.49 1.05 1o0yA1 ILE 35 HG13 -0.03 0.21 -0.04 -0.04 1.21 1.31 1o0yA1 ILE 35 HG23 -0.70 -0.06 -0.27 -0.04 0.93 -0.14 1o0yA1 ILE 35 HD13 -0.07 -0.05 -0.14 -0.04 0.88 0.58 1o0yA1 GLU 36 H -0.05 0.76 0.37 -0.55 8.60 9.14 1o0yA1 GLU 36 HA 0.05 0.19 0.70 -0.75 4.29 4.48 1o0yA1 GLU 36 HB2 -0.03 -0.09 0.10 -0.04 2.09 2.02 1o0yA1 GLU 36 HB3 -0.00 -0.02 -0.22 -0.04 1.99 1.71 1o0yA1 GLU 36 HG2 0.17 0.06 -0.17 -0.04 2.34 2.36 1o0yA1 GLU 36 HG3 -0.01 0.10 -0.23 -0.04 2.34 2.16 1o0yA1 HIS 37 H 0.07 0.78 0.15 -0.55 8.41 8.86 1o0yA1 HIS 37 HA -0.19 0.04 0.52 -0.75 4.63 4.24 1o0yA1 HIS 37 HB2 -0.26 0.04 0.09 -0.04 3.26 3.09 1o0yA1 HIS 37 HB3 0.06 0.08 0.21 -0.04 3.20 3.51 1o0yA1 HIS 37 HD2 0.18 0.24 0.00 -0.04 6.97 7.35 1o0yA1 HIS 37 HE1 0.08 -0.09 -0.04 -0.04 7.75 7.66 1o0yA1 THR 38 H -0.15 0.41 0.46 -0.55 8.28 8.46 1o0yA1 THR 38 HA -0.10 0.28 0.85 -0.75 4.39 4.66 1o0yA1 THR 38 HB -0.06 -0.21 -0.27 -0.04 4.32 3.73 1o0yA1 THR 38 HG23 -0.05 -0.02 -0.22 -0.04 1.22 0.89 1o0yA1 ASN 39 H -0.09 0.70 0.25 -0.55 8.53 8.85 1o0yA1 ASN 39 HA -0.07 0.03 0.55 -0.75 4.76 4.51 1o0yA1 ASN 39 HB2 -0.12 0.09 0.07 -0.04 2.88 2.88 1o0yA1 ASN 39 HB3 -0.09 0.02 0.19 -0.04 2.79 2.87 1o0yA1 ASN 39 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 1o0yA1 ASN 39 HD22 -0.06 0.07 -0.01 -0.04 7.74 7.70 1o0yA1 LEU 40 H 0.00 0.13 0.01 -0.55 8.37 7.96 1o0yA1 LEU 40 HA 0.01 0.16 0.78 -0.75 4.35 4.55 1o0yA1 LEU 40 HB2 0.23 -0.01 -0.04 -0.04 1.64 1.78 1o0yA1 LEU 40 HB3 0.22 0.02 0.06 -0.04 1.64 1.89 1o0yA1 LEU 40 HG -0.08 0.00 -0.39 -0.04 1.64 1.14 1o0yA1 LEU 40 HD13 -0.33 0.00 -0.16 -0.04 0.93 0.40 1o0yA1 LEU 40 HD23 -0.24 0.01 -0.31 -0.04 0.89 0.30 1o0yA1 LYS 41 H -0.07 0.01 -0.09 -0.55 8.42 7.71 1o0yA1 LYS 41 HA -0.03 0.16 0.46 -0.75 4.32 4.16 1o0yA1 LYS 41 HB2 -0.59 -0.04 0.04 -0.04 1.87 1.25 1o0yA1 LYS 41 HB3 -1.62 -0.00 0.05 -0.04 1.79 0.18 1o0yA1 LYS 41 HG2 -0.13 -0.10 0.08 -0.04 1.46 1.27 1o0yA1 LYS 41 HG3 -0.17 0.06 0.03 -0.04 1.46 1.34 1o0yA1 LYS 41 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 1o0yA1 LYS 41 HD3 -0.11 0.07 0.04 -0.04 1.68 1.63 1o0yA1 LYS 41 HE2 -0.07 -0.12 -0.05 -0.04 2.99 2.71 1o0yA1 LYS 41 HE3 -0.05 0.01 0.00 -0.04 2.99 2.92 1o0yA1 PRO 42 HA -0.01 0.13 0.48 -0.51 4.44 4.53 1o0yA1 PRO 42 HB2 0.08 0.05 -0.01 -0.04 2.28 2.36 1o0yA1 PRO 42 HB3 0.02 0.04 0.14 -0.04 2.02 2.17 1o0yA1 PRO 42 HG2 0.15 0.02 0.08 -0.04 2.03 2.24 1o0yA1 PRO 42 HG3 0.11 0.06 0.10 -0.04 2.03 2.26 1o0yA1 PRO 42 HD2 -0.15 0.03 0.25 -0.04 3.68 3.77 1o0yA1 PRO 42 HD3 0.14 0.22 0.23 -0.04 3.65 4.20 1o0yA1 PHE 43 H -0.75 0.02 -0.31 -0.55 8.34 6.75 1o0yA1 PHE 43 HA 0.07 0.23 0.66 -0.75 4.62 4.82 1o0yA1 PHE 43 HB2 0.04 0.01 0.11 -0.04 3.15 3.27 1o0yA1 PHE 43 HB3 0.05 0.03 0.01 -0.04 3.06 3.11 1o0yA1 PHE 43 HD2 0.05 0.02 -0.15 -0.04 7.28 7.16 1o0yA1 PHE 43 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 1o0yA1 PHE 43 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 1o0yA1 ALA 44 H -0.12 0.33 -0.46 -0.55 8.40 7.60 1o0yA1 ALA 44 HA 0.07 -0.04 0.45 -0.75 4.34 4.06 1o0yA1 ALA 44 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.33 1o0yA1 THR 45 H 0.01 0.01 0.22 -0.55 8.28 7.98 1o0yA1 THR 45 HA 0.11 0.32 0.81 -0.75 4.39 4.87 1o0yA1 THR 45 HB 0.04 0.05 0.18 -0.04 4.32 4.54 1o0yA1 THR 45 HG23 0.08 0.06 0.00 -0.04 1.22 1.33 1o0yA1 PRO 46 HA -0.31 0.09 0.51 -0.51 4.44 4.21 1o0yA1 PRO 46 HB2 -0.00 0.01 0.09 -0.04 2.28 2.34 1o0yA1 PRO 46 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1o0yA1 PRO 46 HG2 0.08 0.09 0.11 -0.04 2.03 2.27 1o0yA1 PRO 46 HG3 0.21 0.09 0.10 -0.04 2.03 2.40 1o0yA1 PRO 46 HD2 0.06 0.11 0.24 -0.04 3.68 4.05 1o0yA1 PRO 46 HD3 0.20 0.23 0.19 -0.04 3.65 4.23 1o0yA1 ASP 47 H -0.03 0.16 -0.18 -0.55 8.40 7.80 1o0yA1 ASP 47 HA -0.03 0.12 0.36 -0.75 4.63 4.33 1o0yA1 ASP 47 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.71 1o0yA1 ASP 47 HB3 -0.01 0.05 0.00 -0.04 2.70 2.71 1o0yA1 ASP 48 H -0.07 0.16 -0.29 -0.55 8.40 7.66 1o0yA1 ASP 48 HA -0.02 0.06 0.48 -0.75 4.63 4.40 1o0yA1 ASP 48 HB2 -0.09 0.17 0.19 -0.04 2.71 2.94 1o0yA1 ASP 48 HB3 -0.04 0.01 0.06 -0.04 2.70 2.68 1o0yA1 ILE 49 H -0.21 0.39 -0.16 -0.55 8.25 7.72 1o0yA1 ILE 49 HA -0.13 0.02 0.36 -0.75 4.18 3.68 1o0yA1 ILE 49 HB -0.30 0.11 0.16 -0.04 1.89 1.81 1o0yA1 ILE 49 HG12 -0.91 0.08 -0.11 -0.04 1.49 0.51 1o0yA1 ILE 49 HG13 -0.67 -0.01 -0.02 -0.04 1.21 0.47 1o0yA1 ILE 49 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 1o0yA1 ILE 49 HD13 -0.18 -0.02 -0.06 -0.04 0.88 0.58 1o0yA1 LYS 50 H -0.08 0.56 -0.06 -0.55 8.42 8.28 1o0yA1 LYS 50 HA -0.02 0.08 0.47 -0.75 4.32 4.09 1o0yA1 LYS 50 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 1o0yA1 LYS 50 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 1o0yA1 LYS 50 HG2 -0.02 0.04 0.01 -0.04 1.46 1.46 1o0yA1 LYS 50 HG3 -0.04 0.06 0.03 -0.04 1.46 1.47 1o0yA1 LYS 50 HD2 -0.02 -0.09 -0.11 -0.04 1.69 1.42 1o0yA1 LYS 50 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1o0yA1 LYS 50 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.97 1o0yA1 LYS 50 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.79 1o0yA1 LYS 51 H -0.02 0.45 -0.26 -0.55 8.42 8.03 1o0yA1 LYS 51 HA 0.02 0.04 0.52 -0.75 4.32 4.15 1o0yA1 LYS 51 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1o0yA1 LYS 51 HB3 0.01 0.08 0.17 -0.04 1.79 2.01 1o0yA1 LYS 51 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 1o0yA1 LYS 51 HG3 0.06 -0.03 -0.11 -0.04 1.46 1.34 1o0yA1 LYS 51 HD2 0.04 -0.03 0.01 -0.04 1.69 1.68 1o0yA1 LYS 51 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 1o0yA1 LYS 51 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1o0yA1 LYS 51 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 1o0yA1 LEU 52 H -0.01 0.65 -0.06 -0.55 8.37 8.40 1o0yA1 LEU 52 HA 0.09 -0.05 0.37 -0.75 4.35 4.01 1o0yA1 LEU 52 HB2 -0.09 -0.00 0.10 -0.04 1.64 1.61 1o0yA1 LEU 52 HB3 -0.04 0.16 0.15 -0.04 1.64 1.87 1o0yA1 LEU 52 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 1o0yA1 LEU 52 HD13 -0.58 -0.04 -0.28 -0.04 0.93 -0.02 1o0yA1 LEU 52 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 1o0yA1 CYS 53 H 0.02 0.55 -0.24 -0.55 8.50 8.29 1o0yA1 CYS 53 HA 0.08 0.01 0.35 -0.75 4.58 4.26 1o0yA1 CYS 53 HB2 0.01 0.07 0.14 -0.04 2.97 3.14 1o0yA1 CYS 53 HB3 0.02 0.07 -0.09 -0.04 2.97 2.93 1o0yA1 LEU 54 H 0.03 0.54 -0.11 -0.55 8.37 8.28 1o0yA1 LEU 54 HA 0.01 0.07 0.52 -0.75 4.35 4.19 1o0yA1 LEU 54 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1o0yA1 LEU 54 HB3 0.03 0.05 0.22 -0.04 1.64 1.90 1o0yA1 LEU 54 HG 0.00 -0.03 -0.21 -0.04 1.64 1.36 1o0yA1 LEU 54 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1o0yA1 LEU 54 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1o0yA1 GLU 55 H 0.09 0.66 -0.11 -0.55 8.60 8.69 1o0yA1 GLU 55 HA -0.01 -0.03 0.42 -0.75 4.29 3.92 1o0yA1 GLU 55 HB2 0.33 0.20 0.16 -0.04 2.09 2.73 1o0yA1 GLU 55 HB3 0.09 -0.13 -0.03 -0.04 1.99 1.88 1o0yA1 GLU 55 HG2 0.08 -0.07 0.02 -0.04 2.34 2.34 1o0yA1 GLU 55 HG3 0.09 0.07 0.05 -0.04 2.34 2.52 1o0yA1 ALA 56 H 0.16 0.51 -0.22 -0.55 8.40 8.31 1o0yA1 ALA 56 HA 0.12 -0.07 0.39 -0.75 4.34 4.03 1o0yA1 ALA 56 HB3 0.20 0.04 -0.01 -0.04 1.41 1.61 1o0yA1 ARG 57 H 0.00 0.52 -0.14 -0.55 8.46 8.29 1o0yA1 ARG 57 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1o0yA1 ARG 57 HB2 -0.02 0.11 0.25 -0.04 1.90 2.20 1o0yA1 ARG 57 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.73 1o0yA1 ARG 57 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.61 1o0yA1 ARG 57 HG3 0.01 0.34 0.11 -0.04 1.67 2.08 1o0yA1 ARG 57 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.13 1o0yA1 ARG 57 HD3 -0.00 0.11 0.01 -0.04 3.22 3.30 1o0yA1 GLU 58 H -0.07 0.72 0.05 -0.55 8.60 8.75 1o0yA1 GLU 58 HA -0.08 0.00 0.37 -0.75 4.29 3.83 1o0yA1 GLU 58 HB2 -0.10 0.03 0.13 -0.04 2.09 2.11 1o0yA1 GLU 58 HB3 -0.08 -0.07 0.04 -0.04 1.99 1.83 1o0yA1 GLU 58 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.26 1o0yA1 GLU 58 HG3 -0.03 0.26 0.06 -0.04 2.34 2.59 1o0yA1 ASN 59 H -0.36 0.44 -0.39 -0.55 8.53 7.66 1o0yA1 ASN 59 HA -0.29 0.10 0.63 -0.75 4.76 4.45 1o0yA1 ASN 59 HB2 -1.69 0.09 0.03 -0.04 2.88 1.26 1o0yA1 ASN 59 HB3 -1.13 -0.09 0.05 -0.04 2.79 1.59 1o0yA1 ASN 59 HD21 -0.13 -0.13 -0.03 -0.04 7.03 6.70 1o0yA1 ASN 59 HD22 -0.33 0.48 0.07 -0.04 7.74 7.92 1o0yA1 ARG 60 H -0.22 0.38 -0.26 -0.55 8.46 7.80 1o0yA1 ARG 60 HA -0.07 0.05 0.34 -0.75 4.34 3.90 1o0yA1 ARG 60 HB2 -0.09 0.06 -0.42 -0.04 1.90 1.41 1o0yA1 ARG 60 HB3 -0.02 -0.07 0.19 -0.04 1.80 1.86 1o0yA1 ARG 60 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 1o0yA1 ARG 60 HG3 -0.07 0.15 -0.02 -0.04 1.67 1.69 1o0yA1 ARG 60 HD2 -0.05 -0.00 -0.10 -0.04 3.22 3.03 1o0yA1 ARG 60 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1o0yA1 PHE 61 H -0.22 0.26 -0.06 -0.55 8.34 7.77 1o0yA1 PHE 61 HA 0.03 0.26 0.59 -0.75 4.62 4.75 1o0yA1 PHE 61 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 1o0yA1 PHE 61 HB3 0.05 0.07 0.14 -0.04 3.06 3.27 1o0yA1 PHE 61 HD2 -0.10 0.11 -0.01 -0.04 7.28 7.24 1o0yA1 PHE 61 HE2 -0.44 -0.07 -0.13 -0.04 7.38 6.70 1o0yA1 PHE 61 HZ -0.15 -0.00 -0.37 -0.04 7.32 6.76 1o0yA1 HIS 62 H 0.29 0.34 0.28 -0.55 8.41 8.77 1o0yA1 HIS 62 HA 0.07 0.05 0.42 -0.75 4.63 4.41 1o0yA1 HIS 62 HB2 0.06 0.38 0.11 -0.04 3.26 3.77 1o0yA1 HIS 62 HB3 0.04 0.04 -0.10 -0.04 3.20 3.13 1o0yA1 HIS 62 HD2 0.04 0.01 0.08 -0.04 6.97 7.05 1o0yA1 HIS 62 HE1 -0.03 -0.09 -0.11 -0.04 7.75 7.48 1o0yA1 GLY 63 H 0.17 0.31 0.15 -0.55 8.43 8.51 1o0yA1 GLY 63 HA2 -0.03 0.16 0.74 -0.51 4.01 4.37 1o0yA1 GLY 63 HA3 0.04 -0.01 0.23 -0.51 4.01 3.75 1o0yA1 VAL 64 H 0.02 0.67 0.29 -0.55 8.24 8.68 1o0yA1 VAL 64 HA 0.06 0.25 0.83 -0.75 4.13 4.51 1o0yA1 VAL 64 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 1o0yA1 VAL 64 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.91 1o0yA1 VAL 64 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 1o0yA1 CYS 65 H -0.04 0.57 0.08 -0.55 8.50 8.57 1o0yA1 CYS 65 HA -0.04 0.45 0.80 -0.75 4.58 5.03 1o0yA1 CYS 65 HB2 -0.05 0.04 -0.29 -0.04 2.97 2.62 1o0yA1 CYS 65 HB3 -0.07 -0.12 -0.14 -0.04 2.97 2.60 1o0yA1 VAL 66 H -0.04 0.61 0.20 -0.55 8.24 8.46 1o0yA1 VAL 66 HA -0.02 0.24 0.77 -0.75 4.13 4.36 1o0yA1 VAL 66 HB 0.09 -0.05 0.09 -0.04 2.12 2.20 1o0yA1 VAL 66 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1o0yA1 VAL 66 HG23 0.04 0.08 -0.30 -0.04 0.95 0.73 1o0yA1 ASN 67 H 0.08 0.18 0.17 -0.55 8.53 8.41 1o0yA1 ASN 67 HA -0.07 0.11 0.65 -0.75 4.76 4.70 1o0yA1 ASN 67 HB2 0.05 0.02 0.13 -0.04 2.88 3.04 1o0yA1 ASN 67 HB3 -0.04 -0.04 0.10 -0.04 2.79 2.77 1o0yA1 ASN 67 HD21 0.03 0.28 -0.07 -0.04 7.03 7.24 1o0yA1 ASN 67 HD22 0.04 0.04 -0.14 -0.04 7.74 7.64 1o0yA1 PRO 68 HA -0.01 0.12 0.31 -0.51 4.44 4.35 1o0yA1 PRO 68 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1o0yA1 PRO 68 HB3 0.02 0.10 0.11 -0.04 2.02 2.20 1o0yA1 PRO 68 HG2 0.01 0.01 0.17 -0.04 2.03 2.18 1o0yA1 PRO 68 HG3 -0.01 0.18 0.23 -0.04 2.03 2.38 1o0yA1 PRO 68 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1o0yA1 PRO 68 HD3 -0.05 0.10 0.33 -0.04 3.65 3.99 1o0yA1 CYS 69 H -0.13 0.10 -0.27 -0.55 8.50 7.64 1o0yA1 CYS 69 HA -0.12 0.12 0.40 -0.75 4.58 4.23 1o0yA1 CYS 69 HB2 -0.31 0.04 0.10 -0.04 2.97 2.75 1o0yA1 CYS 69 HB3 -0.19 -0.00 0.08 -0.04 2.97 2.81 1o0yA1 TYR 70 H -0.03 0.52 -0.42 -0.55 8.29 7.82 1o0yA1 TYR 70 HA -0.01 0.14 0.82 -0.75 4.56 4.76 1o0yA1 TYR 70 HB2 -0.02 0.11 0.02 -0.04 3.06 3.12 1o0yA1 TYR 70 HB3 -0.01 -0.05 0.10 -0.04 2.98 2.97 1o0yA1 TYR 70 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 1o0yA1 TYR 70 HE2 -0.00 0.07 -0.09 -0.04 6.85 6.78 1o0yA1 VAL 71 H 0.03 0.46 -0.24 -0.55 8.24 7.95 1o0yA1 VAL 71 HA 0.04 0.04 0.27 -0.75 4.13 3.73 1o0yA1 VAL 71 HB 0.02 0.07 0.08 -0.04 2.12 2.24 1o0yA1 VAL 71 HG13 0.02 0.10 -0.44 -0.04 0.97 0.61 1o0yA1 VAL 71 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1o0yA1 LYS 72 H 0.03 0.12 -0.16 -0.55 8.42 7.86 1o0yA1 LYS 72 HA 0.02 0.31 0.44 -0.75 4.32 4.34 1o0yA1 LYS 72 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1o0yA1 LYS 72 HB3 0.02 -0.08 0.08 -0.04 1.79 1.78 1o0yA1 LYS 72 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 1o0yA1 LYS 72 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1o0yA1 LYS 72 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.59 1o0yA1 LYS 72 HD3 0.03 -0.02 -0.40 -0.04 1.68 1.24 1o0yA1 LYS 72 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1o0yA1 LYS 72 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1o0yA1 LEU 73 H 0.08 0.05 -0.26 -0.55 8.37 7.69 1o0yA1 LEU 73 HA 0.04 0.05 0.47 -0.75 4.35 4.15 1o0yA1 LEU 73 HB2 0.12 -0.01 0.10 -0.04 1.64 1.81 1o0yA1 LEU 73 HB3 0.12 0.09 0.11 -0.04 1.64 1.92 1o0yA1 LEU 73 HG -0.01 0.04 -0.26 -0.04 1.64 1.37 1o0yA1 LEU 73 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1o0yA1 LEU 73 HD23 -0.08 0.00 0.05 -0.04 0.89 0.82 1o0yA1 ALA 74 H 0.05 0.61 -0.13 -0.55 8.40 8.39 1o0yA1 ALA 74 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 1o0yA1 ALA 74 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 1o0yA1 ARG 75 H 0.02 0.65 -0.13 -0.55 8.46 8.44 1o0yA1 ARG 75 HA 0.00 0.04 0.42 -0.75 4.34 4.05 1o0yA1 ARG 75 HB2 0.01 0.06 0.13 -0.04 1.90 2.05 1o0yA1 ARG 75 HB3 0.01 0.07 0.21 -0.04 1.80 2.05 1o0yA1 ARG 75 HG2 0.00 0.04 0.07 -0.04 1.67 1.75 1o0yA1 ARG 75 HG3 0.00 -0.07 -0.13 -0.04 1.67 1.43 1o0yA1 ARG 75 HD2 -0.00 -0.07 -0.00 -0.04 3.22 3.10 1o0yA1 ARG 75 HD3 -0.00 -0.03 0.07 -0.04 3.22 3.21 1o0yA1 GLU 76 H 0.01 0.56 -0.08 -0.55 8.60 8.55 1o0yA1 GLU 76 HA 0.01 0.01 0.48 -0.75 4.29 4.03 1o0yA1 GLU 76 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1o0yA1 GLU 76 HB3 0.01 0.09 0.22 -0.04 1.99 2.27 1o0yA1 GLU 76 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.25 1o0yA1 GLU 76 HG3 0.01 -0.06 0.01 -0.04 2.34 2.25 1o0yA1 GLU 77 H 0.01 0.56 -0.10 -0.55 8.60 8.53 1o0yA1 GLU 77 HA 0.00 -0.03 0.39 -0.75 4.29 3.89 1o0yA1 GLU 77 HB2 0.00 0.10 0.11 -0.04 2.09 2.25 1o0yA1 GLU 77 HB3 0.00 -0.08 0.03 -0.04 1.99 1.91 1o0yA1 GLU 77 HG2 0.00 0.20 0.05 -0.04 2.34 2.54 1o0yA1 GLU 77 HG3 -0.01 -0.14 -0.08 -0.04 2.34 2.07 1o0yA1 LEU 78 H 0.00 0.44 -0.44 -0.55 8.37 7.83 1o0yA1 LEU 78 HA 0.00 0.16 0.88 -0.75 4.35 4.64 1o0yA1 LEU 78 HB2 0.00 0.12 0.03 -0.04 1.64 1.75 1o0yA1 LEU 78 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.62 1o0yA1 LEU 78 HG 0.01 -0.09 -0.21 -0.04 1.64 1.32 1o0yA1 LEU 78 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1o0yA1 LEU 78 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1o0yA1 GLU 79 H 0.00 0.32 -0.27 -0.55 8.60 8.10 1o0yA1 GLU 79 HA -0.00 -0.03 0.45 -0.75 4.29 3.96 1o0yA1 GLU 79 HB2 0.00 0.26 0.25 -0.04 2.09 2.55 1o0yA1 GLU 79 HB3 -0.00 -0.09 0.02 -0.04 1.99 1.88 1o0yA1 GLU 79 HG2 -0.00 -0.09 0.04 -0.04 2.34 2.25 1o0yA1 GLU 79 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 1o0yA1 GLY 80 H -0.00 0.13 0.24 -0.55 8.43 8.25 1o0yA1 GLY 80 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.80 1o0yA1 GLY 80 HA3 -0.00 0.08 0.62 -0.51 4.01 4.20 1o0yA1 THR 81 H -0.01 0.52 0.01 -0.55 8.28 8.26 1o0yA1 THR 81 HA -0.01 0.14 0.93 -0.75 4.39 4.69 1o0yA1 THR 81 HB -0.01 -0.15 0.16 -0.04 4.32 4.28 1o0yA1 THR 81 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.07 1o0yA1 ASP 82 H -0.02 0.14 0.13 -0.55 8.40 8.10 1o0yA1 ASP 82 HA -0.03 0.16 0.70 -0.75 4.63 4.71 1o0yA1 ASP 82 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.73 1o0yA1 ASP 82 HB3 -0.03 0.05 0.07 -0.04 2.70 2.74 1o0yA1 VAL 83 H -0.03 -0.04 -0.26 -0.55 8.24 7.37 1o0yA1 VAL 83 HA -0.08 0.24 0.46 -0.75 4.13 3.99 1o0yA1 VAL 83 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 1o0yA1 VAL 83 HG13 0.02 0.01 -0.26 -0.04 0.97 0.70 1o0yA1 VAL 83 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 1o0yA1 LYS 84 H -0.20 0.52 0.44 -0.55 8.42 8.63 1o0yA1 LYS 84 HA -0.06 0.10 0.56 -0.75 4.32 4.17 1o0yA1 LYS 84 HB2 -0.14 -0.09 0.04 -0.04 1.87 1.64 1o0yA1 LYS 84 HB3 -0.06 -0.10 0.01 -0.04 1.79 1.60 1o0yA1 LYS 84 HG2 -0.37 0.25 0.22 -0.04 1.46 1.52 1o0yA1 LYS 84 HG3 -0.25 -0.07 0.02 -0.04 1.46 1.12 1o0yA1 LYS 84 HD2 -0.04 -0.08 0.02 -0.04 1.69 1.55 1o0yA1 LYS 84 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.59 1o0yA1 LYS 84 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1o0yA1 LYS 84 HE3 -0.08 0.13 0.07 -0.04 2.99 3.06 1o0yA1 VAL 85 H -0.03 0.20 0.21 -0.55 8.24 8.07 1o0yA1 VAL 85 HA -0.01 0.15 1.02 -0.75 4.13 4.54 1o0yA1 VAL 85 HB -0.01 0.11 0.20 -0.04 2.12 2.38 1o0yA1 VAL 85 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.68 1o0yA1 VAL 85 HG23 -0.00 0.02 -0.23 -0.04 0.95 0.70 1o0yA1 VAL 86 H -0.02 0.75 0.28 -0.55 8.24 8.70 1o0yA1 VAL 86 HA -0.03 0.23 1.02 -0.75 4.13 4.59 1o0yA1 VAL 86 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 1o0yA1 VAL 86 HG13 -0.07 -0.00 -0.22 -0.04 0.97 0.63 1o0yA1 VAL 86 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.70 1o0yA1 THR 87 H -0.04 0.53 0.31 -0.55 8.28 8.53 1o0yA1 THR 87 HA -0.08 0.32 0.82 -0.75 4.39 4.70 1o0yA1 THR 87 HB -0.02 0.01 -0.19 -0.04 4.32 4.09 1o0yA1 THR 87 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.06 1o0yA1 VAL 88 H -0.10 0.18 0.22 -0.55 8.24 7.99 1o0yA1 VAL 88 HA -0.09 0.35 1.10 -0.75 4.13 4.73 1o0yA1 VAL 88 HB -0.29 -0.02 -0.01 -0.04 2.12 1.76 1o0yA1 VAL 88 HG13 -0.67 0.01 -0.24 -0.04 0.97 0.03 1o0yA1 VAL 88 HG23 -0.31 -0.01 -0.01 -0.04 0.95 0.58 1o0yA1 VAL 89 H 0.05 0.62 0.20 -0.55 8.24 8.56 1o0yA1 VAL 89 HA 0.04 0.12 0.90 -0.75 4.13 4.44 1o0yA1 VAL 89 HB 0.03 -0.00 -0.07 -0.04 2.12 2.03 1o0yA1 VAL 89 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 1o0yA1 VAL 89 HG23 0.00 0.02 -0.29 -0.04 0.95 0.64 1o0yA1 GLY 90 H 0.05 0.21 0.14 -0.55 8.43 8.29 1o0yA1 GLY 90 HA2 0.04 0.03 0.30 -0.51 4.01 3.88 1o0yA1 GLY 90 HA3 0.05 0.09 0.42 -0.51 4.01 4.06 1o0yA1 PHE 91 H 0.17 0.16 -0.22 -0.55 8.34 7.88 1o0yA1 PHE 91 HA -0.01 0.11 0.61 -0.75 4.62 4.57 1o0yA1 PHE 91 HB2 -0.01 0.10 -0.22 -0.04 3.15 2.98 1o0yA1 PHE 91 HB3 -0.04 0.00 -0.15 -0.04 3.06 2.84 1o0yA1 PHE 91 HD2 -0.06 0.03 -0.24 -0.04 7.28 6.96 1o0yA1 PHE 91 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.29 1o0yA1 PHE 91 HZ 0.32 0.24 0.03 -0.04 7.32 7.87 1o0yA1 PRO 92 HA -0.86 0.08 0.32 -0.51 4.44 3.47 1o0yA1 PRO 92 HB2 -0.48 -0.04 0.01 -0.04 2.28 1.73 1o0yA1 PRO 92 HB3 -1.67 0.05 0.03 -0.04 2.02 0.38 1o0yA1 PRO 92 HG2 -0.34 0.06 -0.05 -0.04 2.03 1.65 1o0yA1 PRO 92 HG3 -0.84 0.07 0.03 -0.04 2.03 1.25 1o0yA1 PRO 92 HD2 -0.28 0.10 0.36 -0.04 3.68 3.82 1o0yA1 PRO 92 HD3 -0.47 0.15 0.09 -0.04 3.65 3.38 1o0yA1 LEU 93 H -0.13 0.11 -0.11 -0.55 8.37 7.70 1o0yA1 LEU 93 HA -0.05 0.21 0.65 -0.75 4.35 4.40 1o0yA1 LEU 93 HB2 -0.05 -0.08 0.00 -0.04 1.64 1.48 1o0yA1 LEU 93 HB3 -0.04 0.02 0.05 -0.04 1.64 1.63 1o0yA1 LEU 93 HG -0.10 -0.01 -0.04 -0.04 1.64 1.45 1o0yA1 LEU 93 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1o0yA1 LEU 93 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 1o0yA1 GLY 94 H -0.02 0.28 0.07 -0.55 8.43 8.22 1o0yA1 GLY 94 HA2 0.04 0.17 0.36 -0.51 4.01 4.08 1o0yA1 GLY 94 HA3 0.04 0.29 0.22 -0.51 4.01 4.05 1o0yA1 ALA 95 H 0.00 -0.00 -0.27 -0.55 8.40 7.59 1o0yA1 ALA 95 HA 0.04 0.17 0.59 -0.75 4.34 4.38 1o0yA1 ALA 95 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 1o0yA1 ASN 96 H 0.03 0.04 -0.26 -0.55 8.53 7.80 1o0yA1 ASN 96 HA 0.02 0.10 0.54 -0.75 4.76 4.67 1o0yA1 ASN 96 HB2 0.03 0.06 -0.06 -0.04 2.88 2.87 1o0yA1 ASN 96 HB3 0.02 -0.03 0.10 -0.04 2.79 2.84 1o0yA1 ASN 96 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1o0yA1 ASN 96 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 1o0yA1 GLU 97 H 0.02 0.10 0.15 -0.55 8.60 8.32 1o0yA1 GLU 97 HA 0.09 0.17 0.56 -0.75 4.29 4.35 1o0yA1 GLU 97 HB2 0.01 -0.07 0.11 -0.04 2.09 2.09 1o0yA1 GLU 97 HB3 0.03 -0.05 0.09 -0.04 1.99 2.02 1o0yA1 GLU 97 HG2 0.04 0.07 0.07 -0.04 2.34 2.49 1o0yA1 GLU 97 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 1o0yA1 THR 98 H 0.04 0.19 0.17 -0.55 8.28 8.13 1o0yA1 THR 98 HA -0.02 0.15 0.41 -0.75 4.39 4.17 1o0yA1 THR 98 HB -0.06 -0.04 0.13 -0.04 4.32 4.30 1o0yA1 THR 98 HG23 -0.09 0.06 -0.07 -0.04 1.22 1.07 1o0yA1 ARG 99 H 0.00 0.10 -0.14 -0.55 8.46 7.87 1o0yA1 ARG 99 HA 0.05 0.12 0.27 -0.75 4.34 4.02 1o0yA1 ARG 99 HB2 0.06 0.08 0.06 -0.04 1.90 2.06 1o0yA1 ARG 99 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 1o0yA1 ARG 99 HG2 -0.01 -0.15 0.00 -0.04 1.67 1.48 1o0yA1 ARG 99 HG3 -0.06 0.04 -0.17 -0.04 1.67 1.44 1o0yA1 ARG 99 HD2 -0.04 0.06 -0.02 -0.04 3.22 3.18 1o0yA1 ARG 99 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1o0yA1 THR 100 H -0.00 0.09 -0.51 -0.55 8.28 7.31 1o0yA1 THR 100 HA -0.04 0.10 0.53 -0.75 4.39 4.23 1o0yA1 THR 100 HB 0.01 0.11 0.09 -0.04 4.32 4.48 1o0yA1 THR 100 HG23 0.01 0.00 -0.04 -0.04 1.22 1.14 1o0yA1 LYS 101 H 0.01 0.43 -0.12 -0.55 8.42 8.19 1o0yA1 LYS 101 HA 0.01 -0.10 0.38 -0.75 4.32 3.85 1o0yA1 LYS 101 HB2 -0.01 0.20 0.14 -0.04 1.87 2.16 1o0yA1 LYS 101 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.71 1o0yA1 LYS 101 HG2 0.02 -0.19 -0.02 -0.04 1.46 1.23 1o0yA1 LYS 101 HG3 0.02 0.14 -0.08 -0.04 1.46 1.49 1o0yA1 LYS 101 HD2 0.01 0.07 -0.06 -0.04 1.69 1.67 1o0yA1 LYS 101 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1o0yA1 LYS 101 HE2 0.04 -0.26 -0.11 -0.04 2.99 2.62 1o0yA1 LYS 101 HE3 0.05 0.08 -0.18 -0.04 2.99 2.91 1o0yA1 ALA 102 H -0.00 0.48 -0.23 -0.55 8.40 8.10 1o0yA1 ALA 102 HA -0.07 0.07 0.30 -0.75 4.34 3.89 1o0yA1 ALA 102 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 1o0yA1 HIS 103 H 0.07 0.52 -0.12 -0.55 8.41 8.33 1o0yA1 HIS 103 HA -0.49 0.06 0.52 -0.75 4.63 3.96 1o0yA1 HIS 103 HB2 -0.22 0.08 0.23 -0.04 3.26 3.31 1o0yA1 HIS 103 HB3 -0.70 -0.05 0.02 -0.04 3.20 2.43 1o0yA1 HIS 103 HD2 -0.10 -0.01 0.02 -0.04 6.97 6.84 1o0yA1 HIS 103 HE1 -0.05 -0.03 -0.00 -0.04 7.75 7.62 1o0yA1 GLU 104 H -0.07 0.66 -0.11 -0.55 8.60 8.53 1o0yA1 GLU 104 HA 0.03 0.00 0.37 -0.75 4.29 3.95 1o0yA1 GLU 104 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1o0yA1 GLU 104 HB3 -0.00 0.07 0.17 -0.04 1.99 2.18 1o0yA1 GLU 104 HG2 0.03 0.06 -0.11 -0.04 2.34 2.28 1o0yA1 GLU 104 HG3 0.07 -0.00 0.09 -0.04 2.34 2.46 1o0yA1 ALA 105 H -0.07 0.55 -0.22 -0.55 8.40 8.11 1o0yA1 ALA 105 HA -0.02 -0.03 0.37 -0.75 4.34 3.91 1o0yA1 ALA 105 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 1o0yA1 ILE 106 H -0.18 0.46 -0.17 -0.55 8.25 7.81 1o0yA1 ILE 106 HA -0.05 0.12 0.37 -0.75 4.18 3.87 1o0yA1 ILE 106 HB -0.35 0.01 0.23 -0.04 1.89 1.75 1o0yA1 ILE 106 HG12 -0.10 0.19 0.08 -0.04 1.49 1.62 1o0yA1 ILE 106 HG13 -0.15 0.05 0.06 -0.04 1.21 1.12 1o0yA1 ILE 106 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.76 1o0yA1 ILE 106 HD13 -0.28 -0.05 -0.01 -0.04 0.88 0.51 1o0yA1 PHE 107 H -0.18 0.66 -0.01 -0.55 8.34 8.26 1o0yA1 PHE 107 HA -0.00 0.01 0.45 -0.75 4.62 4.32 1o0yA1 PHE 107 HB2 0.01 0.08 0.13 -0.04 3.15 3.34 1o0yA1 PHE 107 HB3 0.00 -0.07 0.02 -0.04 3.06 2.98 1o0yA1 PHE 107 HD2 0.02 -0.04 -0.05 -0.04 7.28 7.17 1o0yA1 PHE 107 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.34 1o0yA1 PHE 107 HZ 0.16 -0.03 -0.00 -0.04 7.32 7.40 1o0yA1 ALA 108 H 0.09 0.50 -0.37 -0.55 8.40 8.06 1o0yA1 ALA 108 HA 0.06 -0.03 0.35 -0.75 4.34 3.96 1o0yA1 ALA 108 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1o0yA1 VAL 109 H 0.03 0.53 -0.16 -0.55 8.24 8.09 1o0yA1 VAL 109 HA 0.01 0.11 0.50 -0.75 4.13 4.00 1o0yA1 VAL 109 HB 0.01 0.08 0.15 -0.04 2.12 2.32 1o0yA1 VAL 109 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 1o0yA1 VAL 109 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 1o0yA1 GLU 110 H 0.06 0.62 -0.07 -0.55 8.60 8.66 1o0yA1 GLU 110 HA 0.03 0.03 0.46 -0.75 4.29 4.05 1o0yA1 GLU 110 HB2 0.10 0.06 0.18 -0.04 2.09 2.40 1o0yA1 GLU 110 HB3 0.04 -0.08 0.00 -0.04 1.99 1.91 1o0yA1 GLU 110 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 1o0yA1 GLU 110 HG3 0.07 0.14 0.04 -0.04 2.34 2.55 1o0yA1 SER 111 H 0.04 0.32 -0.46 -0.55 8.46 7.82 1o0yA1 SER 111 HA 0.01 0.05 0.46 -0.75 4.49 4.26 1o0yA1 SER 111 HB2 0.03 0.08 0.12 -0.04 3.95 4.14 1o0yA1 SER 111 HB3 0.01 -0.21 0.06 -0.04 3.93 3.75 1o0yA1 GLY 112 H 0.02 0.27 -0.38 -0.55 8.43 7.78 1o0yA1 GLY 112 HA2 0.01 0.05 0.19 -0.51 4.01 3.75 1o0yA1 GLY 112 HA3 0.01 0.11 0.87 -0.51 4.01 4.48 1o0yA1 ALA 113 H 0.01 0.45 0.19 -0.55 8.40 8.51 1o0yA1 ALA 113 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1o0yA1 ALA 113 HB3 -0.00 -0.03 -0.16 -0.04 1.41 1.18 1o0yA1 ASP 114 H -0.01 0.59 0.44 -0.55 8.40 8.87 1o0yA1 ASP 114 HA -0.01 0.17 0.78 -0.75 4.63 4.82 1o0yA1 ASP 114 HB2 -0.02 -0.07 0.16 -0.04 2.71 2.74 1o0yA1 ASP 114 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 1o0yA1 GLU 115 H -0.02 0.32 0.27 -0.55 8.60 8.62 1o0yA1 GLU 115 HA -0.03 0.35 0.98 -0.75 4.29 4.82 1o0yA1 GLU 115 HB2 -0.05 -0.12 -0.15 -0.04 2.09 1.73 1o0yA1 GLU 115 HB3 -0.06 0.06 0.00 -0.04 1.99 1.95 1o0yA1 GLU 115 HG2 -0.02 0.14 -0.36 -0.04 2.34 2.06 1o0yA1 GLU 115 HG3 -0.01 -0.07 -0.25 -0.04 2.34 1.98 1o0yA1 ILE 116 H -0.02 0.73 0.27 -0.55 8.25 8.68 1o0yA1 ILE 116 HA -0.02 0.12 0.79 -0.75 4.18 4.31 1o0yA1 ILE 116 HB 0.00 0.08 0.12 -0.04 1.89 2.05 1o0yA1 ILE 116 HG12 -0.01 0.08 -0.35 -0.04 1.49 1.17 1o0yA1 ILE 116 HG13 -0.01 0.03 -0.15 -0.04 1.21 1.03 1o0yA1 ILE 116 HG23 0.00 -0.04 -0.28 -0.04 0.93 0.57 1o0yA1 ILE 116 HD13 -0.01 0.01 -0.22 -0.04 0.88 0.62 1o0yA1 ASP 117 H -0.04 0.70 0.26 -0.55 8.40 8.78 1o0yA1 ASP 117 HA 0.01 0.17 0.95 -0.75 4.63 5.01 1o0yA1 ASP 117 HB2 -0.07 0.01 0.13 -0.04 2.71 2.74 1o0yA1 ASP 117 HB3 0.02 -0.05 -0.07 -0.04 2.70 2.56 1o0yA1 MET 118 H 0.05 0.73 0.25 -0.55 8.47 8.96 1o0yA1 MET 118 HA 0.08 0.12 0.79 -0.75 4.52 4.76 1o0yA1 MET 118 HB2 0.05 0.01 0.01 -0.04 2.15 2.17 1o0yA1 MET 118 HB3 0.03 -0.01 -0.05 -0.04 2.03 1.96 1o0yA1 MET 118 HG2 0.05 0.12 -0.10 -0.04 2.63 2.65 1o0yA1 MET 118 HG3 0.06 -0.11 -0.35 -0.04 2.56 2.12 1o0yA1 MET 118 HE3 0.02 0.01 -0.24 -0.04 2.10 1.84 1o0yA1 VAL 119 H 0.10 0.40 0.19 -0.55 8.24 8.37 1o0yA1 VAL 119 HA 0.10 0.14 1.10 -0.75 4.13 4.72 1o0yA1 VAL 119 HB 0.06 0.02 0.03 -0.04 2.12 2.19 1o0yA1 VAL 119 HG13 0.05 0.10 -0.17 -0.04 0.97 0.91 1o0yA1 VAL 119 HG23 0.13 -0.04 -0.18 -0.04 0.95 0.81 1o0yA1 ILE 120 H 0.08 0.64 0.16 -0.55 8.25 8.58 1o0yA1 ILE 120 HA 0.07 0.04 0.44 -0.75 4.18 3.99 1o0yA1 ILE 120 HB 0.08 0.06 -0.01 -0.04 1.89 1.99 1o0yA1 ILE 120 HG12 0.12 -0.04 -0.11 -0.04 1.49 1.43 1o0yA1 ILE 120 HG13 0.10 0.02 -0.00 -0.04 1.21 1.28 1o0yA1 ILE 120 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.72 1o0yA1 ILE 120 HD13 0.10 0.01 -0.07 -0.04 0.88 0.88 1o0yA1 ASN 121 H 0.12 0.11 0.10 -0.55 8.53 8.31 1o0yA1 ASN 121 HA 0.08 0.31 0.78 -0.75 4.76 5.18 1o0yA1 ASN 121 HB2 0.22 0.13 0.16 -0.04 2.88 3.36 1o0yA1 ASN 121 HB3 0.23 -0.13 0.19 -0.04 2.79 3.04 1o0yA1 ASN 121 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 1o0yA1 ASN 121 HD22 0.22 0.13 0.07 -0.04 7.74 8.12 1o0yA1 VAL 122 H 0.05 0.41 0.07 -0.55 8.24 8.22 1o0yA1 VAL 122 HA 0.08 0.09 0.20 -0.75 4.13 3.75 1o0yA1 VAL 122 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1o0yA1 VAL 122 HG13 0.09 0.00 -0.09 -0.04 0.97 0.93 1o0yA1 VAL 122 HG23 0.12 0.08 -0.01 -0.04 0.95 1.09 1o0yA1 GLY 123 H -0.01 0.16 -0.08 -0.55 8.43 7.95 1o0yA1 GLY 123 HA2 -0.05 0.10 0.32 -0.51 4.01 3.88 1o0yA1 GLY 123 HA3 -0.06 0.08 0.26 -0.51 4.01 3.78 1o0yA1 MET 124 H -0.01 0.13 -0.34 -0.55 8.47 7.70 1o0yA1 MET 124 HA -0.11 0.12 0.43 -0.75 4.52 4.20 1o0yA1 MET 124 HB2 0.05 0.08 0.05 -0.04 2.15 2.29 1o0yA1 MET 124 HB3 -0.06 -0.03 0.05 -0.04 2.03 1.94 1o0yA1 MET 124 HG2 -0.19 -0.06 -0.04 -0.04 2.63 2.29 1o0yA1 MET 124 HG3 -0.67 0.02 -0.00 -0.04 2.56 1.87 1o0yA1 MET 124 HE3 -0.50 -0.01 0.02 -0.04 2.10 1.58 1o0yA1 LEU 125 H 0.06 0.44 -0.25 -0.55 8.37 8.07 1o0yA1 LEU 125 HA 0.12 -0.03 0.41 -0.75 4.35 4.10 1o0yA1 LEU 125 HB2 0.19 -0.01 0.03 -0.04 1.64 1.81 1o0yA1 LEU 125 HB3 0.12 0.16 0.13 -0.04 1.64 2.01 1o0yA1 LEU 125 HG 0.33 -0.04 -0.19 -0.04 1.64 1.69 1o0yA1 LEU 125 HD13 0.39 -0.02 -0.11 -0.04 0.93 1.15 1o0yA1 LEU 125 HD23 0.14 0.04 -0.07 -0.04 0.89 0.96 1o0yA1 LYS 126 H 0.02 0.62 -0.01 -0.55 8.42 8.50 1o0yA1 LYS 126 HA 0.04 -0.01 0.47 -0.75 4.32 4.06 1o0yA1 LYS 126 HB2 -0.02 0.07 0.14 -0.04 1.87 2.03 1o0yA1 LYS 126 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1o0yA1 LYS 126 HG2 0.04 -0.09 0.08 -0.04 1.46 1.46 1o0yA1 LYS 126 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 1o0yA1 LYS 126 HD2 0.04 0.09 0.02 -0.04 1.69 1.80 1o0yA1 LYS 126 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1o0yA1 LYS 126 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1o0yA1 LYS 126 HE3 0.01 -0.04 0.04 -0.04 2.99 2.95 1o0yA1 ALA 127 H -0.10 0.24 -0.61 -0.55 8.40 7.39 1o0yA1 ALA 127 HA -0.11 0.14 0.64 -0.75 4.34 4.25 1o0yA1 ALA 127 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.34 1o0yA1 LYS 128 H -0.39 0.54 -0.49 -0.55 8.42 7.53 1o0yA1 LYS 128 HA -2.07 0.05 0.31 -0.75 4.32 1.85 1o0yA1 LYS 128 HB2 -0.35 0.22 -0.10 -0.04 1.87 1.60 1o0yA1 LYS 128 HB3 -0.72 -0.10 0.24 -0.04 1.79 1.16 1o0yA1 LYS 128 HG2 -0.08 -0.04 0.00 -0.04 1.46 1.31 1o0yA1 LYS 128 HG3 -0.17 0.10 -0.19 -0.04 1.46 1.16 1o0yA1 LYS 128 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1o0yA1 LYS 128 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1o0yA1 LYS 128 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.03 1o0yA1 LYS 128 HE3 0.23 -0.02 -0.00 -0.04 2.99 3.15 1o0yA1 GLU 129 H -0.36 0.55 -0.19 -0.55 8.60 8.06 1o0yA1 GLU 129 HA -0.09 0.15 0.74 -0.75 4.29 4.33 1o0yA1 GLU 129 HB2 -0.05 -0.01 0.16 -0.04 2.09 2.15 1o0yA1 GLU 129 HB3 0.01 -0.13 0.15 -0.04 1.99 1.97 1o0yA1 GLU 129 HG2 -0.18 0.19 -0.24 -0.04 2.34 2.06 1o0yA1 GLU 129 HG3 -0.14 -0.04 0.02 -0.04 2.34 2.14 1o0yA1 TRP 130 H -0.33 0.49 -0.16 -0.55 7.97 7.42 1o0yA1 TRP 130 HA 0.08 0.06 0.12 -0.75 4.62 4.12 1o0yA1 TRP 130 HB2 -0.27 -0.03 0.08 -0.04 3.23 2.97 1o0yA1 TRP 130 HB3 -0.09 0.04 -0.02 -0.04 3.23 3.12 1o0yA1 TRP 130 HD1 -0.77 0.05 0.06 -0.04 7.22 6.51 1o0yA1 TRP 130 HE1 -0.07 0.02 0.05 -0.04 10.20 10.16 1o0yA1 TRP 130 HE3 0.03 -0.07 -0.13 -0.04 7.59 7.38 1o0yA1 TRP 130 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 1o0yA1 TRP 130 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.08 1o0yA1 TRP 130 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 1o0yA1 GLU 131 H 0.45 0.11 -0.19 -0.55 8.60 8.44 1o0yA1 GLU 131 HA 0.32 0.13 0.35 -0.75 4.29 4.34 1o0yA1 GLU 131 HB2 0.32 -0.05 0.06 -0.04 2.09 2.38 1o0yA1 GLU 131 HB3 0.26 0.02 0.04 -0.04 1.99 2.27 1o0yA1 GLU 131 HG2 0.19 0.02 -0.01 -0.04 2.34 2.49 1o0yA1 GLU 131 HG3 0.20 0.03 -0.19 -0.04 2.34 2.34 1o0yA1 TYR 132 H 0.30 0.14 -0.19 -0.55 8.29 7.98 1o0yA1 TYR 132 HA 0.10 0.07 0.54 -0.75 4.56 4.52 1o0yA1 TYR 132 HB2 0.05 -0.00 0.11 -0.04 3.06 3.17 1o0yA1 TYR 132 HB3 0.06 0.12 0.12 -0.04 2.98 3.24 1o0yA1 TYR 132 HD2 0.04 0.01 -0.11 -0.04 7.15 7.05 1o0yA1 TYR 132 HE2 0.02 0.01 0.00 -0.04 6.85 6.84 1o0yA1 VAL 133 H 0.33 0.53 -0.13 -0.55 8.24 8.42 1o0yA1 VAL 133 HA 0.19 -0.03 0.33 -0.75 4.13 3.86 1o0yA1 VAL 133 HB 0.33 0.10 0.03 -0.04 2.12 2.55 1o0yA1 VAL 133 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.97 1o0yA1 VAL 133 HG23 0.25 0.02 -0.13 -0.04 0.95 1.06 1o0yA1 TYR 134 H 0.33 0.70 -0.14 -0.55 8.29 8.64 1o0yA1 TYR 134 HA 0.07 0.07 0.41 -0.75 4.56 4.36 1o0yA1 TYR 134 HB2 0.12 0.01 0.07 -0.04 3.06 3.22 1o0yA1 TYR 134 HB3 0.17 -0.02 0.15 -0.04 2.98 3.23 1o0yA1 TYR 134 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 1o0yA1 TYR 134 HE2 0.02 0.07 -0.25 -0.04 6.85 6.65 1o0yA1 GLU 135 H 0.13 0.52 -0.20 -0.55 8.60 8.50 1o0yA1 GLU 135 HA -0.18 0.05 0.36 -0.75 4.29 3.77 1o0yA1 GLU 135 HB2 -0.08 0.07 0.20 -0.04 2.09 2.24 1o0yA1 GLU 135 HB3 -0.06 -0.08 0.04 -0.04 1.99 1.85 1o0yA1 GLU 135 HG2 0.18 -0.02 0.03 -0.04 2.34 2.49 1o0yA1 GLU 135 HG3 0.26 0.26 0.15 -0.04 2.34 2.96 1o0yA1 ASP 136 H -0.18 0.58 -0.18 -0.55 8.40 8.08 1o0yA1 ASP 136 HA -0.18 -0.07 0.45 -0.75 4.63 4.07 1o0yA1 ASP 136 HB2 -0.46 0.01 0.09 -0.04 2.71 2.31 1o0yA1 ASP 136 HB3 -0.08 0.14 0.14 -0.04 2.70 2.86 1o0yA1 ILE 137 H -0.09 0.46 -0.21 -0.55 8.25 7.86 1o0yA1 ILE 137 HA -0.04 0.01 0.45 -0.75 4.18 3.85 1o0yA1 ILE 137 HB -0.09 0.14 0.15 -0.04 1.89 2.06 1o0yA1 ILE 137 HG12 0.02 -0.06 -0.08 -0.04 1.49 1.33 1o0yA1 ILE 137 HG13 0.02 -0.06 -0.03 -0.04 1.21 1.10 1o0yA1 ILE 137 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1o0yA1 ILE 137 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 1o0yA1 ARG 138 H -0.29 0.67 0.03 -0.55 8.46 8.32 1o0yA1 ARG 138 HA -0.18 0.19 0.40 -0.75 4.34 3.99 1o0yA1 ARG 138 HB2 -0.78 0.08 0.14 -0.04 1.90 1.30 1o0yA1 ARG 138 HB3 -0.31 -0.03 0.17 -0.04 1.80 1.58 1o0yA1 ARG 138 HG2 -0.16 -0.07 -0.04 -0.04 1.67 1.35 1o0yA1 ARG 138 HG3 -0.13 -0.05 -0.24 -0.04 1.67 1.21 1o0yA1 ARG 138 HD2 -0.19 0.21 0.16 -0.04 3.22 3.36 1o0yA1 ARG 138 HD3 -0.15 -0.03 0.03 -0.04 3.22 3.03 1o0yA1 SER 139 H -0.13 0.55 -0.24 -0.55 8.46 8.10 1o0yA1 SER 139 HA -0.07 0.03 0.42 -0.75 4.49 4.12 1o0yA1 SER 139 HB2 -0.09 0.17 0.11 -0.04 3.95 4.10 1o0yA1 SER 139 HB3 -0.07 0.01 -0.05 -0.04 3.93 3.79 1o0yA1 VAL 140 H -0.06 0.32 -0.33 -0.55 8.24 7.62 1o0yA1 VAL 140 HA -0.05 0.02 0.49 -0.75 4.13 3.85 1o0yA1 VAL 140 HB -0.02 0.12 0.09 -0.04 2.12 2.27 1o0yA1 VAL 140 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 1o0yA1 VAL 140 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 1o0yA1 VAL 141 H -0.03 0.57 -0.04 -0.55 8.24 8.18 1o0yA1 VAL 141 HA 0.03 0.02 0.27 -0.75 4.13 3.71 1o0yA1 VAL 141 HB -0.04 0.09 0.11 -0.04 2.12 2.24 1o0yA1 VAL 141 HG13 0.04 0.02 -0.18 -0.04 0.97 0.80 1o0yA1 VAL 141 HG23 0.00 0.02 -0.18 -0.04 0.95 0.74 1o0yA1 GLU 142 H -0.04 0.63 -0.22 -0.55 8.60 8.41 1o0yA1 GLU 142 HA -0.01 0.01 0.39 -0.75 4.29 3.92 1o0yA1 GLU 142 HB2 -0.05 0.15 0.18 -0.04 2.09 2.33 1o0yA1 GLU 142 HB3 -0.04 -0.06 -0.11 -0.04 1.99 1.75 1o0yA1 GLU 142 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 1o0yA1 GLU 142 HG3 -0.05 0.03 -0.02 -0.04 2.34 2.27 1o0yA1 SER 143 H -0.04 0.36 -0.36 -0.55 8.46 7.87 1o0yA1 SER 143 HA -0.06 -0.01 0.39 -0.75 4.49 4.06 1o0yA1 SER 143 HB2 -0.07 0.07 0.13 -0.04 3.95 4.04 1o0yA1 SER 143 HB3 -0.11 -0.09 0.09 -0.04 3.93 3.78 1o0yA1 VAL 144 H -0.02 0.38 -0.47 -0.55 8.24 7.58 1o0yA1 VAL 144 HA -0.02 0.18 0.79 -0.75 4.13 4.33 1o0yA1 VAL 144 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 1o0yA1 VAL 144 HG13 -0.03 -0.02 -0.32 -0.04 0.97 0.56 1o0yA1 VAL 144 HG23 -0.01 0.06 -0.10 -0.04 0.95 0.86 1o0yA1 LYS 145 H -0.01 0.23 -0.30 -0.55 8.42 7.79 1o0yA1 LYS 145 HA 0.04 0.09 0.50 -0.75 4.32 4.20 1o0yA1 LYS 145 HB2 0.03 -0.05 0.12 -0.04 1.87 1.92 1o0yA1 LYS 145 HB3 0.01 0.16 0.21 -0.04 1.79 2.13 1o0yA1 LYS 145 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1o0yA1 LYS 145 HG3 0.01 -0.05 -0.09 -0.04 1.46 1.29 1o0yA1 LYS 145 HD2 0.00 -0.06 0.03 -0.04 1.69 1.63 1o0yA1 LYS 145 HD3 -0.00 0.19 0.11 -0.04 1.68 1.94 1o0yA1 LYS 145 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1o0yA1 LYS 145 HE3 0.00 -0.05 0.00 -0.04 2.99 2.90 1o0yA1 GLY 146 H 0.05 0.14 0.18 -0.55 8.43 8.25 1o0yA1 GLY 146 HA2 0.01 -0.06 0.37 -0.51 4.01 3.83 1o0yA1 GLY 146 HA3 0.00 0.12 0.75 -0.51 4.01 4.38 1o0yA1 LYS 147 H -0.02 0.73 -0.11 -0.55 8.42 8.47 1o0yA1 LYS 147 HA -0.07 0.14 1.00 -0.75 4.32 4.64 1o0yA1 LYS 147 HB2 -0.03 0.07 0.07 -0.04 1.87 1.95 1o0yA1 LYS 147 HB3 -0.04 0.07 0.02 -0.04 1.79 1.81 1o0yA1 LYS 147 HG2 -0.02 -0.06 -0.25 -0.04 1.46 1.09 1o0yA1 LYS 147 HG3 -0.01 -0.06 -0.05 -0.04 1.46 1.29 1o0yA1 LYS 147 HD2 -0.02 0.13 0.11 -0.04 1.69 1.86 1o0yA1 LYS 147 HD3 -0.03 -0.00 0.14 -0.04 1.68 1.75 1o0yA1 LYS 147 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.82 1o0yA1 LYS 147 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1o0yA1 VAL 148 H -0.11 0.21 0.20 -0.55 8.24 7.99 1o0yA1 VAL 148 HA -0.56 0.05 0.45 -0.75 4.13 3.32 1o0yA1 VAL 148 HB -0.06 0.02 0.14 -0.04 2.12 2.18 1o0yA1 VAL 148 HG13 0.05 -0.04 -0.32 -0.04 0.97 0.62 1o0yA1 VAL 148 HG23 -0.08 0.03 0.01 -0.04 0.95 0.86 1o0yA1 VAL 149 H 0.20 0.18 0.30 -0.55 8.24 8.37 1o0yA1 VAL 149 HA 0.05 0.28 0.99 -0.75 4.13 4.69 1o0yA1 VAL 149 HB 0.18 -0.05 0.16 -0.04 2.12 2.37 1o0yA1 VAL 149 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 1o0yA1 VAL 149 HG23 0.05 0.06 -0.16 -0.04 0.95 0.86 1o0yA1 LYS 150 H 0.04 0.79 0.37 -0.55 8.42 9.07 1o0yA1 LYS 150 HA 0.20 0.21 0.87 -0.75 4.32 4.84 1o0yA1 LYS 150 HB2 0.01 -0.11 -0.06 -0.04 1.87 1.67 1o0yA1 LYS 150 HB3 0.09 -0.02 -0.26 -0.04 1.79 1.55 1o0yA1 LYS 150 HG2 -0.14 0.04 -0.34 -0.04 1.46 0.98 1o0yA1 LYS 150 HG3 -0.12 0.08 -0.24 -0.04 1.46 1.14 1o0yA1 LYS 150 HD2 -0.23 -0.07 -0.23 -0.04 1.69 1.12 1o0yA1 LYS 150 HD3 -0.62 -0.01 -0.24 -0.04 1.68 0.77 1o0yA1 LYS 150 HE2 -0.80 0.02 -0.21 -0.04 2.99 1.95 1o0yA1 LYS 150 HE3 -0.74 0.06 -0.23 -0.04 2.99 2.03 1o0yA1 VAL 151 H 0.12 0.71 0.15 -0.55 8.24 8.67 1o0yA1 VAL 151 HA 0.07 0.18 0.85 -0.75 4.13 4.48 1o0yA1 VAL 151 HB 0.07 0.01 0.16 -0.04 2.12 2.32 1o0yA1 VAL 151 HG13 0.07 -0.02 -0.26 -0.04 0.97 0.72 1o0yA1 VAL 151 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 1o0yA1 ILE 152 H 0.09 1.08 0.28 -0.55 8.25 9.15 1o0yA1 ILE 152 HA 0.09 0.09 0.67 -0.75 4.18 4.27 1o0yA1 ILE 152 HB 0.13 0.02 0.10 -0.04 1.89 2.09 1o0yA1 ILE 152 HG12 0.13 -0.04 -0.24 -0.04 1.49 1.30 1o0yA1 ILE 152 HG13 0.11 0.08 -0.23 -0.04 1.21 1.13 1o0yA1 ILE 152 HG23 0.10 -0.05 -0.44 -0.04 0.93 0.50 1o0yA1 ILE 152 HD13 0.31 -0.02 -0.29 -0.04 0.88 0.85 1o0yA1 ILE 153 H 0.07 0.53 0.23 -0.55 8.25 8.53 1o0yA1 ILE 153 HA 0.07 0.13 0.69 -0.75 4.18 4.32 1o0yA1 ILE 153 HB 0.06 -0.02 0.01 -0.04 1.89 1.90 1o0yA1 ILE 153 HG12 0.05 0.15 0.08 -0.04 1.49 1.73 1o0yA1 ILE 153 HG13 0.04 -0.10 -0.22 -0.04 1.21 0.88 1o0yA1 ILE 153 HG23 0.06 0.04 -0.13 -0.04 0.93 0.86 1o0yA1 ILE 153 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 1o0yA1 GLU 154 H 0.05 0.18 -0.03 -0.55 8.60 8.26 1o0yA1 GLU 154 HA 0.00 -0.06 0.53 -0.75 4.29 4.01 1o0yA1 GLU 154 HB2 0.07 0.04 -0.16 -0.04 2.09 2.01 1o0yA1 GLU 154 HB3 0.13 0.18 0.06 -0.04 1.99 2.32 1o0yA1 GLU 154 HG2 0.24 0.12 0.05 -0.04 2.34 2.70 1o0yA1 GLU 154 HG3 -0.19 -0.13 0.07 -0.04 2.34 2.05 1o0yA1 THR 155 H -0.00 0.49 0.18 -0.55 8.28 8.40 1o0yA1 THR 155 HA 0.00 0.11 0.24 -0.75 4.39 3.99 1o0yA1 THR 155 HB -0.03 0.04 -0.02 -0.04 4.32 4.27 1o0yA1 THR 155 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1o0yA1 CYS 156 H -0.15 0.00 -0.42 -0.55 8.50 7.39 1o0yA1 CYS 156 HA -0.11 0.11 0.24 -0.75 4.58 4.07 1o0yA1 CYS 156 HB2 -0.26 0.06 -0.07 -0.04 2.97 2.66 1o0yA1 CYS 156 HB3 -0.20 0.02 -0.02 -0.04 2.97 2.72 1o0yA1 TYR 157 H -0.06 0.47 -0.37 -0.55 8.29 7.79 1o0yA1 TYR 157 HA 0.00 0.18 0.81 -0.75 4.56 4.79 1o0yA1 TYR 157 HB2 0.01 0.15 0.06 -0.04 3.06 3.24 1o0yA1 TYR 157 HB3 0.01 -0.03 0.14 -0.04 2.98 3.05 1o0yA1 TYR 157 HD2 0.00 0.10 -0.00 -0.04 7.15 7.21 1o0yA1 TYR 157 HE2 -0.00 0.04 -0.00 -0.04 6.85 6.84 1o0yA1 LEU 158 H 0.04 0.56 -0.21 -0.55 8.37 8.21 1o0yA1 LEU 158 HA 0.07 0.12 0.82 -0.75 4.35 4.60 1o0yA1 LEU 158 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1o0yA1 LEU 158 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.49 1o0yA1 LEU 158 HG 0.08 0.15 -0.21 -0.04 1.64 1.61 1o0yA1 LEU 158 HD13 0.05 0.01 -0.29 -0.04 0.93 0.67 1o0yA1 LEU 158 HD23 0.10 0.01 -0.22 -0.04 0.89 0.74 1o0yA1 ASP 159 H 0.03 0.07 0.15 -0.55 8.40 8.10 1o0yA1 ASP 159 HA -0.01 0.29 0.84 -0.75 4.63 5.00 1o0yA1 ASP 159 HB2 -0.00 -0.07 0.22 -0.04 2.71 2.82 1o0yA1 ASP 159 HB3 0.01 0.13 0.12 -0.04 2.70 2.92 1o0yA1 THR 160 H -0.04 0.21 0.15 -0.55 8.28 8.05 1o0yA1 THR 160 HA -0.13 0.12 0.28 -0.75 4.39 3.91 1o0yA1 THR 160 HB -0.10 -0.02 0.13 -0.04 4.32 4.30 1o0yA1 THR 160 HG23 -0.42 0.03 -0.10 -0.04 1.22 0.69 1o0yA1 GLU 161 H -0.05 0.11 -0.03 -0.55 8.60 8.08 1o0yA1 GLU 161 HA -0.10 0.14 0.39 -0.75 4.29 3.97 1o0yA1 GLU 161 HB2 0.03 -0.02 0.01 -0.04 2.09 2.07 1o0yA1 GLU 161 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 1o0yA1 GLU 161 HG2 -0.03 0.04 0.04 -0.04 2.34 2.35 1o0yA1 GLU 161 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1o0yA1 GLU 162 H 0.01 0.03 -0.43 -0.55 8.60 7.66 1o0yA1 GLU 162 HA 0.11 0.10 0.48 -0.75 4.29 4.23 1o0yA1 GLU 162 HB2 0.05 -0.04 0.09 -0.04 2.09 2.15 1o0yA1 GLU 162 HB3 0.10 0.05 -0.04 -0.04 1.99 2.06 1o0yA1 GLU 162 HG2 0.17 0.11 -0.05 -0.04 2.34 2.53 1o0yA1 GLU 162 HG3 0.10 -0.08 -0.03 -0.04 2.34 2.28 1o0yA1 LYS 163 H -0.03 0.54 -0.13 -0.55 8.42 8.24 1o0yA1 LYS 163 HA -0.00 0.02 0.48 -0.75 4.32 4.06 1o0yA1 LYS 163 HB2 -0.10 0.15 0.10 -0.04 1.87 1.98 1o0yA1 LYS 163 HB3 -0.06 -0.03 -0.04 -0.04 1.79 1.63 1o0yA1 LYS 163 HG2 -0.02 -0.10 -0.02 -0.04 1.46 1.28 1o0yA1 LYS 163 HG3 -0.02 0.08 -0.07 -0.04 1.46 1.41 1o0yA1 LYS 163 HD2 -0.09 -0.02 -0.13 -0.04 1.69 1.41 1o0yA1 LYS 163 HD3 -0.06 -0.08 -0.05 -0.04 1.68 1.45 1o0yA1 LYS 163 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1o0yA1 LYS 163 HE3 -0.03 0.21 -0.25 -0.04 2.99 2.87 1o0yA1 ILE 164 H -0.11 0.45 -0.24 -0.55 8.25 7.79 1o0yA1 ILE 164 HA -0.08 0.08 0.39 -0.75 4.18 3.81 1o0yA1 ILE 164 HB -0.15 0.05 0.14 -0.04 1.89 1.89 1o0yA1 ILE 164 HG12 -0.20 0.04 -0.04 -0.04 1.49 1.26 1o0yA1 ILE 164 HG13 -0.31 0.02 -0.01 -0.04 1.21 0.87 1o0yA1 ILE 164 HG23 -0.08 0.00 -0.19 -0.04 0.93 0.62 1o0yA1 ILE 164 HD13 -0.58 -0.02 -0.08 -0.04 0.88 0.16 1o0yA1 ALA 165 H -0.09 0.50 -0.12 -0.55 8.40 8.15 1o0yA1 ALA 165 HA -0.29 0.03 0.43 -0.75 4.34 3.76 1o0yA1 ALA 165 HB3 -0.29 0.01 0.10 -0.04 1.41 1.19 1o0yA1 ALA 166 H -0.00 0.57 -0.25 -0.55 8.40 8.17 1o0yA1 ALA 166 HA 0.06 -0.04 0.31 -0.75 4.34 3.92 1o0yA1 ALA 166 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1o0yA1 CYS 167 H -0.02 0.48 -0.23 -0.55 8.50 8.19 1o0yA1 CYS 167 HA 0.01 0.00 0.46 -0.75 4.58 4.30 1o0yA1 CYS 167 HB2 -0.02 0.10 0.14 -0.04 2.97 3.16 1o0yA1 CYS 167 HB3 0.00 0.05 -0.04 -0.04 2.97 2.94 1o0yA1 VAL 168 H -0.06 0.61 -0.11 -0.55 8.24 8.13 1o0yA1 VAL 168 HA -0.05 0.09 0.42 -0.75 4.13 3.84 1o0yA1 VAL 168 HB -0.17 0.03 0.15 -0.04 2.12 2.09 1o0yA1 VAL 168 HG13 -0.13 -0.03 -0.21 -0.04 0.97 0.56 1o0yA1 VAL 168 HG23 -0.08 0.07 0.01 -0.04 0.95 0.91 1o0yA1 ILE 169 H -0.06 0.71 -0.07 -0.55 8.25 8.28 1o0yA1 ILE 169 HA 0.04 0.02 0.40 -0.75 4.18 3.89 1o0yA1 ILE 169 HB 0.06 0.09 0.07 -0.04 1.89 2.06 1o0yA1 ILE 169 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 1o0yA1 ILE 169 HG13 -0.18 0.07 0.02 -0.04 1.21 1.07 1o0yA1 ILE 169 HG23 0.21 -0.03 -0.21 -0.04 0.93 0.86 1o0yA1 ILE 169 HD13 0.14 -0.03 -0.08 -0.04 0.88 0.86 1o0yA1 SER 170 H 0.03 0.54 -0.27 -0.55 8.46 8.21 1o0yA1 SER 170 HA 0.03 -0.06 0.36 -0.75 4.49 4.07 1o0yA1 SER 170 HB2 0.03 0.12 0.13 -0.04 3.95 4.18 1o0yA1 SER 170 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.85 1o0yA1 LYS 171 H 0.00 0.52 -0.20 -0.55 8.42 8.19 1o0yA1 LYS 171 HA -0.03 0.14 0.39 -0.75 4.32 4.07 1o0yA1 LYS 171 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 1o0yA1 LYS 171 HB3 -0.02 0.03 0.13 -0.04 1.79 1.90 1o0yA1 LYS 171 HG2 -0.03 -0.06 -0.15 -0.04 1.46 1.17 1o0yA1 LYS 171 HG3 -0.05 0.03 0.02 -0.04 1.46 1.42 1o0yA1 LYS 171 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1o0yA1 LYS 171 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.53 1o0yA1 LYS 171 HE2 -0.05 -0.10 -0.02 -0.04 2.99 2.78 1o0yA1 LYS 171 HE3 -0.06 0.07 0.02 -0.04 2.99 2.98 1o0yA1 LEU 172 H 0.03 0.51 -0.16 -0.55 8.37 8.21 1o0yA1 LEU 172 HA 0.05 0.03 0.41 -0.75 4.35 4.08 1o0yA1 LEU 172 HB2 0.12 0.08 0.18 -0.04 1.64 1.98 1o0yA1 LEU 172 HB3 0.16 -0.10 -0.01 -0.04 1.64 1.65 1o0yA1 LEU 172 HG -0.03 0.18 0.04 -0.04 1.64 1.79 1o0yA1 LEU 172 HD13 -0.13 -0.05 -0.05 -0.04 0.93 0.66 1o0yA1 LEU 172 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 1o0yA1 ALA 173 H 0.10 0.44 -0.30 -0.55 8.40 8.09 1o0yA1 ALA 173 HA 0.07 0.06 0.58 -0.75 4.34 4.30 1o0yA1 ALA 173 HB3 -0.21 -0.04 0.09 -0.04 1.41 1.21 1o0yA1 GLY 174 H -0.01 0.45 -0.49 -0.55 8.43 7.83 1o0yA1 GLY 174 HA2 -0.10 0.05 0.27 -0.51 4.01 3.72 1o0yA1 GLY 174 HA3 -0.06 0.05 0.54 -0.51 4.01 4.02 1o0yA1 ALA 175 H -0.04 0.28 -0.13 -0.55 8.40 7.96 1o0yA1 ALA 175 HA 0.05 0.01 0.57 -0.75 4.34 4.22 1o0yA1 ALA 175 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.38 1o0yA1 HIS 176 H 0.35 0.35 0.40 -0.55 8.41 8.96 1o0yA1 HIS 176 HA 0.01 0.23 0.76 -0.75 4.63 4.88 1o0yA1 HIS 176 HB2 0.23 -0.09 0.11 -0.04 3.26 3.47 1o0yA1 HIS 176 HB3 0.10 0.01 0.11 -0.04 3.20 3.38 1o0yA1 HIS 176 HD2 0.03 -0.00 0.00 -0.04 6.97 6.96 1o0yA1 HIS 176 HE1 0.02 0.04 0.06 -0.04 7.75 7.82 1o0yA1 PHE 177 H 0.30 0.39 0.32 -0.55 8.34 8.79 1o0yA1 PHE 177 HA 0.04 0.36 1.00 -0.75 4.62 5.27 1o0yA1 PHE 177 HB2 0.05 -0.11 -0.05 -0.04 3.15 3.00 1o0yA1 PHE 177 HB3 0.04 0.00 -0.19 -0.04 3.06 2.86 1o0yA1 PHE 177 HD2 0.05 -0.07 -0.44 -0.04 7.28 6.78 1o0yA1 PHE 177 HE2 0.00 0.00 -0.21 -0.04 7.38 7.13 1o0yA1 PHE 177 HZ -0.04 0.09 -0.14 -0.04 7.32 7.19 1o0yA1 VAL 178 H 0.12 0.62 0.29 -0.55 8.24 8.72 1o0yA1 VAL 178 HA 0.11 0.16 0.81 -0.75 4.13 4.45 1o0yA1 VAL 178 HB 0.07 -0.07 0.06 -0.04 2.12 2.13 1o0yA1 VAL 178 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 1o0yA1 VAL 178 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 1o0yA1 LYS 179 H 0.09 0.60 0.25 -0.55 8.42 8.81 1o0yA1 LYS 179 HA 0.10 0.32 0.90 -0.75 4.32 4.89 1o0yA1 LYS 179 HB2 0.07 0.05 -0.28 -0.04 1.87 1.68 1o0yA1 LYS 179 HB3 0.08 -0.01 -0.29 -0.04 1.79 1.53 1o0yA1 LYS 179 HG2 0.08 -0.13 -0.22 -0.04 1.46 1.15 1o0yA1 LYS 179 HG3 0.06 0.04 -0.07 -0.04 1.46 1.44 1o0yA1 LYS 179 HD2 0.01 0.05 -0.21 -0.04 1.69 1.49 1o0yA1 LYS 179 HD3 0.07 0.00 -0.21 -0.04 1.68 1.49 1o0yA1 LYS 179 HE2 0.04 -0.09 -0.19 -0.04 2.99 2.71 1o0yA1 LYS 179 HE3 -0.00 0.04 -0.18 -0.04 2.99 2.81 1o0yA1 THR 180 H 0.06 0.47 0.30 -0.55 8.28 8.55 1o0yA1 THR 180 HA 0.04 0.10 0.43 -0.75 4.39 4.20 1o0yA1 THR 180 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 1o0yA1 THR 180 HG23 0.04 0.04 0.04 -0.04 1.22 1.30 1o0yA1 SER 181 H 0.06 0.28 -0.03 -0.55 8.46 8.23 1o0yA1 SER 181 HA 0.03 0.07 0.93 -0.75 4.49 4.77 1o0yA1 SER 181 HB2 0.02 0.15 -0.19 -0.04 3.95 3.89 1o0yA1 SER 181 HB3 -0.00 -0.13 0.10 -0.04 3.93 3.85 1o0yA1 THR 182 H 0.05 0.09 0.17 -0.55 8.28 8.04 1o0yA1 THR 182 HA 0.38 0.27 0.73 -0.75 4.39 5.02 1o0yA1 THR 182 HB -0.30 0.06 0.06 -0.04 4.32 4.09 1o0yA1 THR 182 HG23 -0.05 0.07 -0.03 -0.04 1.22 1.17 1o0yA1 GLY 183 H 0.04 0.04 0.01 -0.55 8.43 7.97 1o0yA1 GLY 183 HA2 -0.06 -0.04 0.28 -0.51 4.01 3.69 1o0yA1 GLY 183 HA3 -0.07 0.20 0.66 -0.51 4.01 4.29 1o0yA1 PHE 184 H 0.11 -0.10 -0.15 -0.55 8.34 7.65 1o0yA1 PHE 184 HA -0.01 0.23 0.68 -0.75 4.62 4.76 1o0yA1 PHE 184 HB2 -0.17 -0.07 -0.07 -0.04 3.15 2.81 1o0yA1 PHE 184 HB3 -0.06 0.05 0.12 -0.04 3.06 3.13 1o0yA1 PHE 184 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.13 1o0yA1 PHE 184 HE2 0.20 -0.01 -0.06 -0.04 7.38 7.47 1o0yA1 PHE 184 HZ 0.06 0.05 -0.19 -0.04 7.32 7.19 1o0yA1 GLY 185 H -0.01 -0.15 -0.04 -0.55 8.43 7.69 1o0yA1 GLY 185 HA2 0.09 0.30 0.82 -0.51 4.01 4.72 1o0yA1 GLY 185 HA3 -0.17 -0.08 0.40 -0.51 4.01 3.66 1o0yA1 THR 186 H -0.38 0.13 0.10 -0.55 8.28 7.58 1o0yA1 THR 186 HA -0.03 0.28 0.88 -0.75 4.39 4.77 1o0yA1 THR 186 HB -0.01 0.04 0.17 -0.04 4.32 4.47 1o0yA1 THR 186 HG23 0.12 0.01 -0.05 -0.04 1.22 1.26 1o0yA1 GLY 187 H -0.14 0.05 -0.16 -0.55 8.43 7.64 1o0yA1 GLY 187 HA2 -0.06 0.15 0.52 -0.51 4.01 4.12 1o0yA1 GLY 187 HA3 -0.09 0.11 0.19 -0.51 4.01 3.72 1o0yA1 GLY 188 H -0.04 0.22 0.01 -0.55 8.43 8.08 1o0yA1 GLY 188 HA2 -0.03 0.04 0.92 -0.51 4.01 4.43 1o0yA1 GLY 188 HA3 -0.03 0.06 0.20 -0.51 4.01 3.74 1o0yA1 ALA 189 H -0.01 0.51 0.18 -0.55 8.40 8.53 1o0yA1 ALA 189 HA 0.00 -0.04 0.43 -0.75 4.34 3.97 1o0yA1 ALA 189 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 1o0yA1 THR 190 H -0.00 0.13 0.25 -0.55 8.28 8.11 1o0yA1 THR 190 HA -0.01 0.26 0.63 -0.75 4.39 4.52 1o0yA1 THR 190 HB -0.06 -0.03 0.17 -0.04 4.32 4.37 1o0yA1 THR 190 HG23 -0.04 0.08 -0.15 -0.04 1.22 1.07 1o0yA1 ALA 191 H -0.03 0.24 0.10 -0.55 8.40 8.15 1o0yA1 ALA 191 HA 0.06 0.13 0.43 -0.75 4.34 4.20 1o0yA1 ALA 191 HB3 -0.25 0.05 0.04 -0.04 1.41 1.21 1o0yA1 GLU 192 H -0.16 0.06 -0.17 -0.55 8.60 7.80 1o0yA1 GLU 192 HA -0.36 0.16 0.32 -0.75 4.29 3.66 1o0yA1 GLU 192 HB2 -0.22 -0.08 0.05 -0.04 2.09 1.80 1o0yA1 GLU 192 HB3 -0.28 0.08 -0.03 -0.04 1.99 1.71 1o0yA1 GLU 192 HG2 -0.48 0.07 0.01 -0.04 2.34 1.89 1o0yA1 GLU 192 HG3 -1.51 0.07 0.00 -0.04 2.34 0.87 1o0yA1 ASP 193 H -0.03 0.03 -0.31 -0.55 8.40 7.54 1o0yA1 ASP 193 HA -0.02 0.11 0.37 -0.75 4.63 4.34 1o0yA1 ASP 193 HB2 -0.01 -0.08 0.13 -0.04 2.71 2.72 1o0yA1 ASP 193 HB3 -0.00 0.02 -0.03 -0.04 2.70 2.64 1o0yA1 VAL 194 H 0.08 0.43 -0.07 -0.55 8.24 8.12 1o0yA1 VAL 194 HA 0.09 -0.02 0.37 -0.75 4.13 3.82 1o0yA1 VAL 194 HB 0.16 0.06 0.12 -0.04 2.12 2.42 1o0yA1 VAL 194 HG13 0.15 0.08 -0.34 -0.04 0.97 0.83 1o0yA1 VAL 194 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.95 1o0yA1 HIS 195 H 0.33 0.53 -0.18 -0.55 8.41 8.54 1o0yA1 HIS 195 HA 0.27 0.29 0.50 -0.75 4.63 4.94 1o0yA1 HIS 195 HB2 0.48 -0.00 0.18 -0.04 3.26 3.88 1o0yA1 HIS 195 HB3 0.55 -0.08 0.12 -0.04 3.20 3.75 1o0yA1 HIS 195 HD2 0.23 0.02 0.09 -0.04 6.97 7.26 1o0yA1 HIS 195 HE1 0.04 0.20 0.14 -0.04 7.75 8.09 1o0yA1 LEU 196 H 0.21 0.50 -0.13 -0.55 8.37 8.40 1o0yA1 LEU 196 HA 0.04 0.04 0.40 -0.75 4.35 4.08 1o0yA1 LEU 196 HB2 -0.19 0.00 0.11 -0.04 1.64 1.52 1o0yA1 LEU 196 HB3 -0.06 -0.02 0.16 -0.04 1.64 1.69 1o0yA1 LEU 196 HG -0.14 0.01 -0.31 -0.04 1.64 1.16 1o0yA1 LEU 196 HD13 -0.58 0.00 -0.01 -0.04 0.93 0.30 1o0yA1 LEU 196 HD23 -0.29 -0.03 -0.06 -0.04 0.89 0.47 1o0yA1 MET 197 H 0.06 0.66 -0.14 -0.55 8.47 8.50 1o0yA1 MET 197 HA 0.04 -0.04 0.34 -0.75 4.52 4.10 1o0yA1 MET 197 HB2 0.07 0.12 0.14 -0.04 2.15 2.43 1o0yA1 MET 197 HB3 0.05 -0.04 -0.04 -0.04 2.03 1.96 1o0yA1 MET 197 HG2 0.02 -0.04 -0.03 -0.04 2.63 2.54 1o0yA1 MET 197 HG3 0.02 0.08 0.05 -0.04 2.56 2.67 1o0yA1 MET 197 HE3 0.05 0.02 -0.32 -0.04 2.10 1.82 1o0yA1 LYS 198 H 0.08 0.68 -0.08 -0.55 8.42 8.55 1o0yA1 LYS 198 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1o0yA1 LYS 198 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 1o0yA1 LYS 198 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 1o0yA1 LYS 198 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 1o0yA1 LYS 198 HG3 -0.00 -0.07 -0.16 -0.04 1.46 1.19 1o0yA1 LYS 198 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1o0yA1 LYS 198 HD3 0.00 0.08 0.10 -0.04 1.68 1.83 1o0yA1 LYS 198 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.83 1o0yA1 LYS 198 HE3 -0.04 -0.08 -0.25 -0.04 2.99 2.58 1o0yA1 TRP 199 H 0.17 0.64 -0.13 -0.55 7.97 8.10 1o0yA1 TRP 199 HA -0.03 -0.01 0.46 -0.75 4.62 4.28 1o0yA1 TRP 199 HB2 -0.12 0.10 0.16 -0.04 3.23 3.32 1o0yA1 TRP 199 HB3 0.11 0.07 0.16 -0.04 3.23 3.53 1o0yA1 TRP 199 HD1 0.11 0.04 0.04 -0.04 7.22 7.38 1o0yA1 TRP 199 HE1 0.11 0.04 -0.00 -0.04 10.20 10.30 1o0yA1 TRP 199 HE3 0.13 0.07 -0.30 -0.04 7.59 7.45 1o0yA1 TRP 199 HZ2 0.22 0.06 -0.28 -0.04 7.44 7.40 1o0yA1 TRP 199 HZ3 0.18 -0.01 -0.09 -0.04 7.13 7.16 1o0yA1 TRP 199 HH2 0.25 -0.02 -0.43 -0.04 7.19 6.94 1o0yA1 ILE 200 H 0.26 0.51 -0.17 -0.55 8.25 8.30 1o0yA1 ILE 200 HA 0.15 0.01 0.49 -0.75 4.18 4.08 1o0yA1 ILE 200 HB 0.09 0.09 0.16 -0.04 1.89 2.19 1o0yA1 ILE 200 HG12 0.23 0.17 0.01 -0.04 1.49 1.87 1o0yA1 ILE 200 HG13 0.04 -0.15 -0.04 -0.04 1.21 1.02 1o0yA1 ILE 200 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1o0yA1 ILE 200 HD13 0.33 -0.02 -0.03 -0.04 0.88 1.13 1o0yA1 VAL 201 H 0.02 0.56 0.01 -0.55 8.24 8.28 1o0yA1 VAL 201 HA -0.04 0.06 0.50 -0.75 4.13 3.90 1o0yA1 VAL 201 HB -0.05 -0.05 0.01 -0.04 2.12 2.00 1o0yA1 VAL 201 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 1o0yA1 VAL 201 HG23 -0.03 0.10 -0.16 -0.04 0.95 0.82 1o0yA1 GLY 202 H -0.07 0.53 -0.18 -0.55 8.43 8.17 1o0yA1 GLY 202 HA2 -0.12 0.05 0.32 -0.51 4.01 3.75 1o0yA1 GLY 202 HA3 -0.11 0.00 0.46 -0.51 4.01 3.86 1o0yA1 ASP 203 H -0.08 0.10 0.18 -0.55 8.40 8.05 1o0yA1 ASP 203 HA -0.06 0.15 0.39 -0.75 4.63 4.35 1o0yA1 ASP 203 HB2 -0.06 -0.04 0.10 -0.04 2.71 2.67 1o0yA1 ASP 203 HB3 -0.05 0.02 0.06 -0.04 2.70 2.69 1o0yA1 GLU 204 H -0.08 0.05 -0.21 -0.55 8.60 7.82 1o0yA1 GLU 204 HA -0.06 0.04 0.38 -0.75 4.29 3.90 1o0yA1 GLU 204 HB2 -0.07 0.13 -0.05 -0.04 2.09 2.05 1o0yA1 GLU 204 HB3 -0.05 -0.02 0.10 -0.04 1.99 1.97 1o0yA1 GLU 204 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 1o0yA1 GLU 204 HG3 -0.06 -0.06 0.02 -0.04 2.34 2.20 1o0yA1 MET 205 H -0.11 0.35 -0.48 -0.55 8.47 7.69 1o0yA1 MET 205 HA -0.18 0.20 0.89 -0.75 4.52 4.68 1o0yA1 MET 205 HB2 -0.09 0.08 -0.10 -0.04 2.15 2.00 1o0yA1 MET 205 HB3 -0.10 -0.07 -0.16 -0.04 2.03 1.65 1o0yA1 MET 205 HG2 -0.10 0.09 -0.16 -0.04 2.63 2.42 1o0yA1 MET 205 HG3 -0.10 0.04 -0.02 -0.04 2.56 2.44 1o0yA1 MET 205 HE3 -0.02 -0.03 -0.23 -0.04 2.10 1.79 1o0yA1 GLY 206 H -0.62 0.52 0.32 -0.55 8.43 8.11 1o0yA1 GLY 206 HA2 -0.39 0.15 0.61 -0.51 4.01 3.87 1o0yA1 GLY 206 HA3 -1.68 -0.03 0.29 -0.51 4.01 2.08 1o0yA1 VAL 207 H -0.02 0.19 0.26 -0.55 8.24 8.11 1o0yA1 VAL 207 HA 0.13 0.28 0.97 -0.75 4.13 4.76 1o0yA1 VAL 207 HB 0.07 0.10 0.13 -0.04 2.12 2.38 1o0yA1 VAL 207 HG13 0.09 -0.04 -0.23 -0.04 0.97 0.75 1o0yA1 VAL 207 HG23 0.02 0.05 -0.19 -0.04 0.95 0.79 1o0yA1 LYS 208 H 0.23 0.69 0.30 -0.55 8.42 9.09 1o0yA1 LYS 208 HA 0.12 0.26 1.04 -0.75 4.32 4.99 1o0yA1 LYS 208 HB2 -0.04 0.08 -0.14 -0.04 1.87 1.73 1o0yA1 LYS 208 HB3 0.06 -0.05 0.01 -0.04 1.79 1.76 1o0yA1 LYS 208 HG2 0.01 -0.17 -0.46 -0.04 1.46 0.79 1o0yA1 LYS 208 HG3 -0.01 0.05 -0.49 -0.04 1.46 0.97 1o0yA1 LYS 208 HD2 -0.18 0.10 -0.25 -0.04 1.69 1.32 1o0yA1 LYS 208 HD3 -0.09 -0.04 -0.23 -0.04 1.68 1.29 1o0yA1 LYS 208 HE2 -0.03 -0.14 -0.21 -0.04 2.99 2.56 1o0yA1 LYS 208 HE3 -0.06 0.11 -0.39 -0.04 2.99 2.61 1o0yA1 ALA 209 H 0.05 0.81 0.34 -0.55 8.40 9.05 1o0yA1 ALA 209 HA 0.05 -0.03 0.84 -0.75 4.34 4.45 1o0yA1 ALA 209 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1o0yA1 SER 210 H 0.03 0.19 0.31 -0.55 8.46 8.44 1o0yA1 SER 210 HA 0.01 0.28 0.68 -0.75 4.49 4.70 1o0yA1 SER 210 HB2 0.03 0.02 0.04 -0.04 3.95 3.99 1o0yA1 SER 210 HB3 0.02 0.04 -0.30 -0.04 3.93 3.65 1o0yA1 GLY 211 H 0.00 0.25 0.06 -0.55 8.43 8.20 1o0yA1 GLY 211 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 1o0yA1 GLY 211 HA3 -0.01 0.06 0.71 -0.51 4.01 4.25 1o0yA1 GLY 212 H -0.03 0.17 0.10 -0.55 8.43 8.12 1o0yA1 GLY 212 HA2 -0.02 0.08 0.25 -0.51 4.01 3.81 1o0yA1 GLY 212 HA3 -0.02 0.14 0.35 -0.51 4.01 3.98 1o0yA1 ILE 213 H -0.01 0.03 -0.29 -0.55 8.25 7.43 1o0yA1 ILE 213 HA 0.00 0.09 0.59 -0.75 4.18 4.11 1o0yA1 ILE 213 HB -0.01 0.01 0.04 -0.04 1.89 1.90 1o0yA1 ILE 213 HG12 0.00 0.07 -0.26 -0.04 1.49 1.26 1o0yA1 ILE 213 HG13 -0.00 -0.12 -0.33 -0.04 1.21 0.72 1o0yA1 ILE 213 HG23 -0.01 0.00 -0.27 -0.04 0.93 0.61 1o0yA1 ILE 213 HD13 0.00 0.02 -0.29 -0.04 0.88 0.57 1o0yA1 ARG 214 H 0.02 0.14 0.20 -0.55 8.46 8.26 1o0yA1 ARG 214 HA 0.02 0.16 0.79 -0.75 4.34 4.55 1o0yA1 ARG 214 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 1o0yA1 ARG 214 HB3 0.03 0.03 -0.01 -0.04 1.80 1.81 1o0yA1 ARG 214 HG2 0.01 0.07 -0.34 -0.04 1.67 1.36 1o0yA1 ARG 214 HG3 0.01 0.06 -0.07 -0.04 1.67 1.63 1o0yA1 ARG 214 HD2 0.01 0.06 -0.07 -0.04 3.22 3.18 1o0yA1 ARG 214 HD3 0.02 0.01 -0.08 -0.04 3.22 3.12 1o0yA1 THR 215 H 0.04 -0.01 0.13 -0.55 8.28 7.88 1o0yA1 THR 215 HA 0.10 0.37 0.99 -0.75 4.39 5.09 1o0yA1 THR 215 HB 0.13 0.03 0.11 -0.04 4.32 4.54 1o0yA1 THR 215 HG23 0.06 0.05 -0.14 -0.04 1.22 1.15 1o0yA1 PHE 216 H 0.25 0.27 0.17 -0.55 8.34 8.48 1o0yA1 PHE 216 HA 0.03 0.10 0.43 -0.75 4.62 4.42 1o0yA1 PHE 216 HB2 0.09 0.24 0.20 -0.04 3.15 3.64 1o0yA1 PHE 216 HB3 0.13 -0.02 0.02 -0.04 3.06 3.15 1o0yA1 PHE 216 HD2 -0.08 0.02 -0.13 -0.04 7.28 7.05 1o0yA1 PHE 216 HE2 -0.25 0.03 -0.11 -0.04 7.38 7.02 1o0yA1 PHE 216 HZ -0.04 0.09 -0.06 -0.04 7.32 7.26 1o0yA1 GLU 217 H 0.17 0.10 -0.17 -0.55 8.60 8.16 1o0yA1 GLU 217 HA -0.11 0.13 0.33 -0.75 4.29 3.89 1o0yA1 GLU 217 HB2 0.08 -0.09 0.04 -0.04 2.09 2.08 1o0yA1 GLU 217 HB3 0.04 0.07 -0.05 -0.04 1.99 2.00 1o0yA1 GLU 217 HG2 0.14 0.07 0.00 -0.04 2.34 2.52 1o0yA1 GLU 217 HG3 0.11 0.07 0.01 -0.04 2.34 2.49 1o0yA1 ASP 218 H 0.01 0.01 -0.30 -0.55 8.40 7.57 1o0yA1 ASP 218 HA -0.01 0.09 0.39 -0.75 4.63 4.35 1o0yA1 ASP 218 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 1o0yA1 ASP 218 HB3 -0.00 0.06 0.01 -0.04 2.70 2.73 1o0yA1 ALA 219 H -0.08 0.44 -0.18 -0.55 8.40 8.03 1o0yA1 ALA 219 HA -0.06 0.01 0.30 -0.75 4.34 3.83 1o0yA1 ALA 219 HB3 -0.13 0.03 -0.02 -0.04 1.41 1.25 1o0yA1 VAL 220 H -0.39 0.57 -0.09 -0.55 8.24 7.78 1o0yA1 VAL 220 HA -0.22 0.04 0.37 -0.75 4.13 3.57 1o0yA1 VAL 220 HB -0.35 0.05 0.14 -0.04 2.12 1.91 1o0yA1 VAL 220 HG13 -0.18 -0.04 -0.06 -0.04 0.97 0.65 1o0yA1 VAL 220 HG23 -0.88 0.03 0.03 -0.04 0.95 0.09 1o0yA1 LYS 221 H -0.08 0.57 -0.16 -0.55 8.42 8.19 1o0yA1 LYS 221 HA 0.06 0.03 0.34 -0.75 4.32 4.00 1o0yA1 LYS 221 HB2 0.04 -0.00 0.09 -0.04 1.87 1.95 1o0yA1 LYS 221 HB3 0.02 0.08 0.14 -0.04 1.79 1.99 1o0yA1 LYS 221 HG2 0.09 -0.06 -0.24 -0.04 1.46 1.20 1o0yA1 LYS 221 HG3 0.24 0.01 -0.02 -0.04 1.46 1.64 1o0yA1 LYS 221 HD2 0.09 0.03 -0.02 -0.04 1.69 1.76 1o0yA1 LYS 221 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 1o0yA1 LYS 221 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1o0yA1 LYS 221 HE3 0.01 -0.14 -0.03 -0.04 2.99 2.80 1o0yA1 MET 222 H 0.01 0.53 -0.23 -0.55 8.47 8.24 1o0yA1 MET 222 HA 0.13 -0.03 0.34 -0.75 4.52 4.21 1o0yA1 MET 222 HB2 0.02 0.15 0.07 -0.04 2.15 2.35 1o0yA1 MET 222 HB3 0.06 -0.07 -0.04 -0.04 2.03 1.94 1o0yA1 MET 222 HG2 0.02 0.22 -0.05 -0.04 2.63 2.77 1o0yA1 MET 222 HG3 0.03 -0.10 -0.13 -0.04 2.56 2.31 1o0yA1 MET 222 HE3 0.02 -0.01 -0.17 -0.04 2.10 1.90 1o0yA1 ILE 223 H -0.01 0.58 -0.14 -0.55 8.25 8.13 1o0yA1 ILE 223 HA 0.03 0.13 0.44 -0.75 4.18 4.02 1o0yA1 ILE 223 HB -0.05 0.01 0.09 -0.04 1.89 1.90 1o0yA1 ILE 223 HG12 -0.00 0.16 -0.13 -0.04 1.49 1.48 1o0yA1 ILE 223 HG13 -0.02 -0.04 -0.08 -0.04 1.21 1.02 1o0yA1 ILE 223 HG23 -0.02 0.02 -0.24 -0.04 0.93 0.65 1o0yA1 ILE 223 HD13 -0.05 -0.04 -0.24 -0.04 0.88 0.51 1o0yA1 MET 224 H -0.01 0.58 -0.21 -0.55 8.47 8.28 1o0yA1 MET 224 HA -0.09 0.09 0.25 -0.75 4.52 4.01 1o0yA1 MET 224 HB2 -0.07 0.07 0.14 -0.04 2.15 2.25 1o0yA1 MET 224 HB3 -0.33 -0.04 0.05 -0.04 2.03 1.66 1o0yA1 MET 224 HG2 -0.11 0.12 -0.16 -0.04 2.63 2.44 1o0yA1 MET 224 HG3 -0.09 0.01 -0.06 -0.04 2.56 2.38 1o0yA1 MET 224 HE3 -0.17 0.03 0.04 -0.04 2.10 1.96 1o0yA1 TYR 225 H 0.15 0.32 -0.57 -0.55 8.29 7.64 1o0yA1 TYR 225 HA 0.07 0.02 0.80 -0.75 4.56 4.69 1o0yA1 TYR 225 HB2 0.09 0.07 0.13 -0.04 3.06 3.32 1o0yA1 TYR 225 HB3 0.21 -0.03 0.16 -0.04 2.98 3.28 1o0yA1 TYR 225 HD2 -0.13 0.20 -0.03 -0.04 7.15 7.15 1o0yA1 TYR 225 HE2 -0.62 -0.03 -0.23 -0.04 6.85 5.93 1o0yA1 GLY 226 H 0.10 0.41 -0.25 -0.55 8.43 8.14 1o0yA1 GLY 226 HA2 0.08 0.06 0.17 -0.51 4.01 3.80 1o0yA1 GLY 226 HA3 0.14 0.18 0.83 -0.51 4.01 4.65 1o0yA1 ALA 227 H 0.09 0.34 0.11 -0.55 8.40 8.40 1o0yA1 ALA 227 HA 0.08 0.08 0.57 -0.75 4.34 4.31 1o0yA1 ALA 227 HB3 0.06 -0.03 -0.12 -0.04 1.41 1.28 1o0yA1 ASP 228 H 0.10 0.43 0.46 -0.55 8.40 8.85 1o0yA1 ASP 228 HA 0.04 0.16 0.75 -0.75 4.63 4.82 1o0yA1 ASP 228 HB2 0.18 -0.10 0.09 -0.04 2.71 2.84 1o0yA1 ASP 228 HB3 0.06 0.03 0.10 -0.04 2.70 2.86 1o0yA1 ARG 229 H 0.12 0.28 0.27 -0.55 8.46 8.58 1o0yA1 ARG 229 HA -0.01 0.34 0.83 -0.75 4.34 4.74 1o0yA1 ARG 229 HB2 -0.03 -0.20 -0.09 -0.04 1.90 1.55 1o0yA1 ARG 229 HB3 -0.10 0.06 0.03 -0.04 1.80 1.75 1o0yA1 ARG 229 HG2 0.20 -0.06 -0.66 -0.04 1.67 1.12 1o0yA1 ARG 229 HG3 -0.35 -0.08 -0.21 -0.04 1.67 0.99 1o0yA1 ARG 229 HD2 -0.37 -0.04 -0.08 -0.04 3.22 2.69 1o0yA1 ARG 229 HD3 -0.22 0.22 0.10 -0.04 3.22 3.27 1o0yA1 ILE 230 H -0.03 0.81 0.21 -0.55 8.25 8.69 1o0yA1 ILE 230 HA -0.00 0.24 1.02 -0.75 4.18 4.68 1o0yA1 ILE 230 HB -0.04 0.04 -0.10 -0.04 1.89 1.75 1o0yA1 ILE 230 HG12 -0.01 0.07 -0.40 -0.04 1.49 1.11 1o0yA1 ILE 230 HG13 -0.03 -0.06 -0.16 -0.04 1.21 0.92 1o0yA1 ILE 230 HG23 -0.03 -0.05 -0.30 -0.04 0.93 0.52 1o0yA1 ILE 230 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 1o0yA1 GLY 231 H -0.01 0.76 0.28 -0.55 8.43 8.92 1o0yA1 GLY 231 HA2 -0.04 0.30 0.90 -0.51 4.01 4.66 1o0yA1 GLY 231 HA3 -0.01 -0.05 0.28 -0.51 4.01 3.72 1o0yA1 THR 232 H -0.04 0.67 0.25 -0.55 8.28 8.61 1o0yA1 THR 232 HA -0.02 -0.02 0.59 -0.75 4.39 4.18 1o0yA1 THR 232 HB -0.02 0.12 -0.20 -0.04 4.32 4.18 1o0yA1 THR 232 HG23 -0.06 0.01 -0.27 -0.04 1.22 0.86 1o0yA1 SER 233 H -0.02 0.15 0.20 -0.55 8.46 8.25 1o0yA1 SER 233 HA -0.09 0.22 1.11 -0.75 4.49 4.97 1o0yA1 SER 233 HB2 -0.05 0.03 0.30 -0.04 3.95 4.19 1o0yA1 SER 233 HB3 -0.06 0.06 0.16 -0.04 3.93 4.05 1o0yA1 SER 234 H 0.02 0.08 -0.09 -0.55 8.46 7.93 1o0yA1 SER 234 HA 0.08 0.22 0.74 -0.75 4.49 4.77 1o0yA1 SER 234 HB2 0.03 0.14 0.10 -0.04 3.95 4.18 1o0yA1 SER 234 HB3 0.05 0.09 0.22 -0.04 3.93 4.25 1o0yA1 GLY 235 H 0.14 0.22 -0.46 -0.55 8.43 7.79 1o0yA1 GLY 235 HA2 -0.10 0.05 0.14 -0.51 4.01 3.59 1o0yA1 GLY 235 HA3 -0.39 0.17 0.18 -0.51 4.01 3.47 1o0yA1 VAL 236 H 0.17 0.13 -0.30 -0.55 8.24 7.69 1o0yA1 VAL 236 HA 0.16 0.15 0.35 -0.75 4.13 4.03 1o0yA1 VAL 236 HB 0.13 -0.05 0.07 -0.04 2.12 2.23 1o0yA1 VAL 236 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 1o0yA1 VAL 236 HG23 0.11 0.02 -0.01 -0.04 0.95 1.04 1o0yA1 LYS 237 H 0.10 0.17 -0.13 -0.55 8.42 8.00 1o0yA1 LYS 237 HA 0.07 0.09 0.57 -0.75 4.32 4.29 1o0yA1 LYS 237 HB2 0.07 0.04 0.15 -0.04 1.87 2.09 1o0yA1 LYS 237 HB3 0.07 -0.01 0.06 -0.04 1.79 1.86 1o0yA1 LYS 237 HG2 0.05 0.02 -0.01 -0.04 1.46 1.48 1o0yA1 LYS 237 HG3 0.06 0.01 0.02 -0.04 1.46 1.51 1o0yA1 LYS 237 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1o0yA1 LYS 237 HD3 0.05 -0.01 0.03 -0.04 1.68 1.70 1o0yA1 LYS 237 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 1o0yA1 LYS 237 HE3 0.03 0.04 0.00 -0.04 2.99 3.03 1o0yA1 ILE 238 H 0.10 0.57 -0.20 -0.55 8.25 8.18 1o0yA1 ILE 238 HA 0.17 -0.18 0.45 -0.75 4.18 3.86 1o0yA1 ILE 238 HB 0.10 0.12 -0.02 -0.04 1.89 2.05 1o0yA1 ILE 238 HG12 0.08 -0.22 -0.66 -0.04 1.49 0.65 1o0yA1 ILE 238 HG13 0.07 0.24 -0.30 -0.04 1.21 1.17 1o0yA1 ILE 238 HG23 0.17 -0.01 -0.29 -0.04 0.93 0.76 1o0yA1 ILE 238 HD13 0.00 -0.01 -0.42 -0.04 0.88 0.41 1o0yA1 VAL 239 H 0.17 0.58 -0.19 -0.55 8.24 8.25 1o0yA1 VAL 239 HA 0.15 0.01 0.37 -0.75 4.13 3.90 1o0yA1 VAL 239 HB 0.09 0.13 0.13 -0.04 2.12 2.43 1o0yA1 VAL 239 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1o0yA1 VAL 239 HG23 0.24 0.09 0.05 -0.04 0.95 1.28 1o0yA1 GLN 240 H 0.07 0.38 -0.22 -0.55 8.47 8.16 1o0yA1 GLN 240 HA -0.00 0.08 0.40 -0.75 4.36 4.08 1o0yA1 GLN 240 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 1o0yA1 GLN 240 HB3 0.01 -0.01 0.05 -0.04 2.02 2.04 1o0yA1 GLN 240 HG2 0.02 -0.01 0.03 -0.04 2.40 2.39 1o0yA1 GLN 240 HG3 0.04 0.52 0.22 -0.04 2.39 3.13 1o0yA1 GLN 240 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1o0yA1 GLN 240 HE22 0.01 0.03 -0.02 -0.04 7.69 7.68 1o0yA1 GLY 241 H 0.07 0.62 -0.08 -0.55 8.43 8.50 1o0yA1 GLY 241 HA2 0.02 0.07 0.49 -0.51 4.01 4.08 1o0yA1 GLY 241 HA3 0.10 -0.05 0.38 -0.51 4.01 3.93 1o0yA1 GLY 242 H -0.07 0.50 -0.19 -0.55 8.43 8.12 1o0yA1 GLY 242 HA2 -0.97 -0.02 0.41 -0.51 4.01 2.92 1o0yA1 GLY 242 HA3 -1.02 0.10 0.28 -0.51 4.01 2.86 1o0yA1 GLU 243 H -0.12 0.64 -0.07 -0.55 8.60 8.51 1o0yA1 GLU 243 HA -0.09 -0.00 0.44 -0.75 4.29 3.89 1o0yA1 GLU 243 HB2 -0.04 0.06 0.15 -0.04 2.09 2.22 1o0yA1 GLU 243 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.93 1o0yA1 GLU 243 HG2 -0.04 -0.03 0.04 -0.04 2.34 2.27 1o0yA1 GLU 243 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.22 1o0yA1 GLU 244 H -0.08 0.28 -0.45 -0.55 8.60 7.80 1o0yA1 GLU 244 HA -0.06 0.05 0.48 -0.75 4.29 4.00 1o0yA1 GLU 244 HB2 -0.04 0.02 0.38 -0.04 2.09 2.41 1o0yA1 GLU 244 HB3 -0.06 -0.05 0.06 -0.04 1.99 1.90 1o0yA1 GLU 244 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1o0yA1 GLU 244 HG3 -0.02 0.05 0.01 -0.04 2.34 2.33 1o0yA1 ARG 245 H -0.15 0.82 0.20 -0.55 8.46 8.77 1o0yA1 ARG 245 HA -0.28 0.16 0.62 -0.75 4.34 4.09 1o0yA1 ARG 245 HB2 -0.62 -0.02 0.05 -0.04 1.90 1.27 1o0yA1 ARG 245 HB3 -0.75 -0.03 0.08 -0.04 1.80 1.07 1o0yA1 ARG 245 HG2 -0.14 0.03 -0.02 -0.04 1.67 1.50 1o0yA1 ARG 245 HG3 -0.08 0.02 0.11 -0.04 1.67 1.68 1o0yA1 ARG 245 HD2 -0.06 0.01 0.02 -0.04 3.22 3.14 1o0yA1 ARG 245 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.18 1o0yA1 TYR 246 H -0.17 0.45 -0.10 -0.55 8.29 7.93 1o0yA1 TYR 246 HA -0.03 0.20 0.89 -0.75 4.56 4.86 1o0yA1 TYR 246 HB2 -0.30 -0.02 0.10 -0.04 3.06 2.80 1o0yA1 TYR 246 HB3 0.03 -0.04 0.16 -0.04 2.98 3.09 1o0yA1 TYR 246 HD2 -0.10 0.02 -0.03 -0.04 7.15 7.00 1o0yA1 TYR 246 HE2 0.14 -0.07 -0.06 -0.04 6.85 6.82 1o0yA1 GLY 247 H -0.08 0.22 -0.32 -0.55 8.43 7.71 1o0yA1 GLY 247 HA2 -0.03 0.03 0.25 -0.51 4.01 3.75 1o0yA1 GLY 247 HA3 -0.04 0.18 0.23 -0.51 4.01 3.86