============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 4 0.840 -14.745 7.126 51.026 -99.200 -91.000 PHE 20 1.000 -13.557 14.456 60.855 -99.200 -91.000 HIS 26 0.900 -11.878 26.100 66.485 -99.200 -91.000 TYR 29 0.840 -15.332 23.104 56.153 -99.200 -91.000 TYR 40 0.840 -10.327 7.028 47.816 -99.200 -91.000 TRP 43 1.040 -6.409 19.744 48.782 -99.200 -91.000 TRP6 43 1.020 -4.440 21.027 49.046 -99.200 -91.000 PHE 50 1.000 -7.012 13.090 55.138 -99.200 -91.000 TYR 53 0.840 -2.609 21.132 57.980 -99.200 -91.000 TYR 54 0.840 -1.728 11.356 63.520 -99.200 -91.000 PHE 70 1.000 -15.603 27.197 38.609 -99.200 -91.000 TYR 71 0.840 -15.557 22.266 45.976 -99.200 -91.000 TRP 74 1.040 -23.401 24.309 39.498 -99.200 -91.000 TRP6 74 1.020 -22.892 23.581 37.304 -99.200 -91.000 TYR 75 0.840 -28.924 31.220 38.616 -99.200 -91.000 TYR 85 0.840 -26.246 15.630 41.524 -99.200 -91.000 TYR 87 0.840 -22.126 19.591 40.555 -99.200 -91.000 TRP 89 1.040 -20.860 20.237 45.468 -99.200 -91.000 TRP6 89 1.020 -19.599 18.905 46.958 -99.200 -91.000 PHE 92 1.000 -22.150 18.251 51.663 -99.200 -91.000 TRP 100 1.040 -24.018 13.554 59.090 -99.200 -91.000 TRP6 100 1.020 -21.896 12.553 59.394 -99.200 -91.000 TYR 130 0.840 -21.239 36.586 49.427 -99.200 -91.000 TYR 131 0.840 -22.152 31.253 53.732 -99.200 -91.000 PHE 135 1.000 -15.770 27.915 55.606 -99.200 -91.000 TYR 137 0.840 -5.959 30.994 57.349 -99.200 -91.000 PHE 144 1.000 -8.116 29.735 37.257 -99.200 -91.000 TRP 151 1.040 -11.198 37.563 25.906 -99.200 -91.000 TRP6 151 1.020 -9.795 36.441 24.365 -99.200 -91.000 TRP 152 1.040 -10.230 35.887 33.892 -99.200 -91.000 TRP6 152 1.020 -8.852 33.967 33.810 -99.200 -91.000 TYR 166 0.840 -20.226 18.534 35.410 -99.200 -91.000 TRP 172 1.040 -22.021 30.982 39.542 -99.200 -91.000 TRP6 172 1.020 -19.662 31.156 39.560 -99.200 -91.000 TRP 180 1.040 -21.411 34.593 35.295 -99.200 -91.000 TRP6 180 1.020 -19.541 33.214 34.859 -99.200 -91.000 TRP 200 1.040 -1.005 31.204 52.330 -99.200 -91.000 TRP6 200 1.020 0.480 31.234 54.172 -99.200 -91.000 TYR 202 0.840 1.767 29.555 45.420 -99.200 -91.000 PHE 220 1.000 -1.248 29.907 28.350 -99.200 -91.000 PHE 232 1.000 -8.243 39.035 46.086 -99.200 -91.000 TYR 236 0.840 -6.710 42.182 51.572 -99.200 -91.000 PHE 246 1.000 -2.409 39.499 49.310 -99.200 -91.000 PHE 248 1.000 0.755 37.454 44.463 -99.200 -91.000 HIS 254 0.900 -3.524 25.995 38.028 -99.200 -91.000 TRP 256 1.040 -2.892 18.122 42.552 -99.200 -91.000 TRP6 256 1.020 -4.450 18.681 44.247 -99.200 -91.000 TYR 258 0.840 5.603 24.222 42.015 -99.200 -91.000 TRP 259 1.040 -1.855 24.516 43.716 -99.200 -91.000 TRP6 259 1.020 -2.819 23.111 42.068 -99.200 -91.000 HIS 272 0.900 -1.541 33.685 66.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrhA1 PRO 7 HA -0.05 -0.12 0.24 -0.51 4.44 4.00 3hrhA1 PRO 7 HB2 0.00 0.02 -0.08 -0.04 2.28 2.18 3hrhA1 PRO 7 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 3hrhA1 PRO 7 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 3hrhA1 PRO 7 HG3 0.02 -0.01 0.03 -0.04 2.03 2.03 3hrhA1 PRO 7 HD2 0.07 0.02 0.04 -0.04 3.68 3.77 3hrhA1 PRO 7 HD3 0.06 -0.02 0.04 -0.04 3.65 3.68 3hrhA1 VAL 8 H -0.12 0.06 0.12 -0.55 8.24 7.74 3hrhA1 VAL 8 HA -0.29 0.24 0.82 -0.75 4.13 4.15 3hrhA1 VAL 8 HB -0.20 -0.06 0.10 -0.04 2.12 1.92 3hrhA1 VAL 8 HG13 -0.31 -0.01 -0.17 -0.04 0.97 0.44 3hrhA1 VAL 8 HG23 -0.75 -0.01 -0.04 -0.04 0.95 0.11 3hrhA1 GLU 9 H -0.01 0.93 0.47 -0.55 8.60 9.45 3hrhA1 GLU 9 HA 0.10 0.16 1.00 -0.75 4.29 4.80 3hrhA1 GLU 9 HB2 0.26 -0.02 0.13 -0.04 2.09 2.43 3hrhA1 GLU 9 HB3 0.17 -0.02 -0.03 -0.04 1.99 2.06 3hrhA1 GLU 9 HG2 0.10 -0.01 -0.11 -0.04 2.34 2.28 3hrhA1 GLU 9 HG3 0.10 0.10 -0.20 -0.04 2.34 2.30 3hrhA1 TYR 10 H 0.21 0.21 0.11 -0.55 8.29 8.27 3hrhA1 TYR 10 HA 0.09 0.13 0.83 -0.75 4.56 4.86 3hrhA1 TYR 10 HB2 0.08 -0.02 0.06 -0.04 3.06 3.15 3hrhA1 TYR 10 HB3 0.05 -0.00 0.23 -0.04 2.98 3.21 3hrhA1 TYR 10 HD2 0.08 -0.04 -0.05 -0.04 7.15 7.10 3hrhA1 TYR 10 HE2 -0.19 0.01 0.01 -0.04 6.85 6.64 3hrhA1 LEU 11 H -0.08 0.69 0.22 -0.55 8.37 8.65 3hrhA1 LEU 11 HA 0.00 0.14 0.73 -0.75 4.35 4.47 3hrhA1 LEU 11 HB2 -0.13 0.03 0.02 -0.04 1.64 1.52 3hrhA1 LEU 11 HB3 -0.17 -0.02 -0.03 -0.04 1.64 1.39 3hrhA1 LEU 11 HG 0.14 0.01 -0.16 -0.04 1.64 1.59 3hrhA1 LEU 11 HD13 0.19 0.01 -0.11 -0.04 0.93 0.98 3hrhA1 LEU 11 HD23 0.22 0.01 -0.15 -0.04 0.89 0.93 3hrhA1 GLN 12 H -0.17 0.24 0.06 -0.55 8.47 8.06 3hrhA1 GLN 12 HA -0.22 0.18 0.73 -0.75 4.36 4.29 3hrhA1 GLN 12 HB2 -0.08 0.00 0.12 -0.04 2.15 2.15 3hrhA1 GLN 12 HB3 -0.12 -0.04 -0.08 -0.04 2.02 1.74 3hrhA1 GLN 12 HG2 -0.08 0.06 -0.18 -0.04 2.40 2.15 3hrhA1 GLN 12 HG3 -0.00 0.03 -0.23 -0.04 2.39 2.15 3hrhA1 GLN 12 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.88 3hrhA1 GLN 12 HE22 0.07 0.02 -0.08 -0.04 7.69 7.67 3hrhA1 VAL 13 H -0.34 0.69 0.11 -0.55 8.24 8.15 3hrhA1 VAL 13 HA -1.19 0.19 0.76 -0.75 4.13 3.14 3hrhA1 VAL 13 HB -0.06 -0.02 0.08 -0.04 2.12 2.07 3hrhA1 VAL 13 HG13 -0.54 0.04 -0.09 -0.04 0.97 0.34 3hrhA1 VAL 13 HG23 -0.81 0.00 -0.13 -0.04 0.95 -0.02 3hrhA1 PRO 14 HA -0.12 0.04 0.39 -0.51 4.44 4.25 3hrhA1 PRO 14 HB2 -0.00 -0.01 -0.04 -0.04 2.28 2.18 3hrhA1 PRO 14 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.93 3hrhA1 PRO 14 HG2 0.08 0.06 0.05 -0.04 2.03 2.17 3hrhA1 PRO 14 HG3 -0.06 0.06 -0.01 -0.04 2.03 1.98 3hrhA1 PRO 14 HD2 -0.39 0.09 0.20 -0.04 3.68 3.55 3hrhA1 PRO 14 HD3 -0.61 0.28 0.32 -0.04 3.65 3.60 3hrhA1 SER 15 H -0.09 0.32 0.02 -0.55 8.46 8.18 3hrhA1 SER 15 HA 0.06 0.13 0.84 -0.75 4.49 4.76 3hrhA1 SER 15 HB2 -0.07 0.12 -0.11 -0.04 3.95 3.85 3hrhA1 SER 15 HB3 -0.21 0.19 0.15 -0.04 3.93 4.01 3hrhA1 ALA 16 H 0.01 0.25 0.06 -0.55 8.40 8.17 3hrhA1 ALA 16 HA -0.02 0.11 0.45 -0.75 4.34 4.13 3hrhA1 ALA 16 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3hrhA1 SER 17 H 0.01 0.04 -0.10 -0.55 8.46 7.87 3hrhA1 SER 17 HA 0.02 0.14 0.36 -0.75 4.49 4.26 3hrhA1 SER 17 HB2 0.05 0.07 0.03 -0.04 3.95 4.06 3hrhA1 SER 17 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 3hrhA1 MET 18 H -0.07 0.00 -0.40 -0.55 8.47 7.46 3hrhA1 MET 18 HA 0.02 0.28 0.85 -0.75 4.52 4.92 3hrhA1 MET 18 HB2 -0.26 0.00 -0.03 -0.04 2.15 1.83 3hrhA1 MET 18 HB3 -0.26 0.00 -0.01 -0.04 2.03 1.72 3hrhA1 MET 18 HG2 0.06 0.34 -0.01 -0.04 2.63 2.98 3hrhA1 MET 18 HG3 -0.13 -0.07 -0.16 -0.04 2.56 2.17 3hrhA1 MET 18 HE3 -1.15 0.02 -0.18 -0.04 2.10 0.75 3hrhA1 GLY 19 H -0.07 0.20 -0.25 -0.55 8.43 7.76 3hrhA1 GLY 19 HA2 -0.07 -0.02 0.33 -0.51 4.01 3.75 3hrhA1 GLY 19 HA3 -0.08 0.04 0.38 -0.51 4.01 3.84 3hrhA1 ARG 20 H -0.16 0.35 0.02 -0.55 8.46 8.11 3hrhA1 ARG 20 HA -0.14 0.05 0.40 -0.75 4.34 3.90 3hrhA1 ARG 20 HB2 -0.22 -0.05 0.09 -0.04 1.90 1.68 3hrhA1 ARG 20 HB3 -0.27 0.24 -0.15 -0.04 1.80 1.58 3hrhA1 ARG 20 HG2 -0.44 0.01 -0.44 -0.04 1.67 0.76 3hrhA1 ARG 20 HG3 -0.34 0.02 -0.48 -0.04 1.67 0.84 3hrhA1 ARG 20 HD2 -0.71 -0.10 -0.13 -0.04 3.22 2.24 3hrhA1 ARG 20 HD3 -0.34 0.02 -0.08 -0.04 3.22 2.77 3hrhA1 ASP 21 H -0.14 0.14 0.09 -0.55 8.40 7.94 3hrhA1 ASP 21 HA -0.17 0.16 0.51 -0.75 4.63 4.37 3hrhA1 ASP 21 HB2 -0.11 -0.02 0.01 -0.04 2.71 2.55 3hrhA1 ASP 21 HB3 -0.15 0.01 -0.24 -0.04 2.70 2.28 3hrhA1 ILE 22 H -0.23 1.00 0.27 -0.55 8.25 8.73 3hrhA1 ILE 22 HA -0.26 0.12 0.87 -0.75 4.18 4.17 3hrhA1 ILE 22 HB -0.52 -0.00 0.08 -0.04 1.89 1.40 3hrhA1 ILE 22 HG12 -0.62 0.07 -0.21 -0.04 1.49 0.69 3hrhA1 ILE 22 HG13 -1.98 -0.08 -0.10 -0.04 1.21 -1.00 3hrhA1 ILE 22 HG23 -0.52 0.03 -0.10 -0.04 0.93 0.30 3hrhA1 ILE 22 HD13 -0.60 0.02 -0.16 -0.04 0.88 0.10 3hrhA1 LYS 23 H -0.11 0.16 0.12 -0.55 8.42 8.04 3hrhA1 LYS 23 HA -0.25 0.26 0.65 -0.75 4.32 4.22 3hrhA1 LYS 23 HB2 -0.11 -0.06 0.08 -0.04 1.87 1.73 3hrhA1 LYS 23 HB3 -0.48 0.04 0.02 -0.04 1.79 1.33 3hrhA1 LYS 23 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 3hrhA1 LYS 23 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.36 3hrhA1 LYS 23 HD2 0.02 0.16 0.08 -0.04 1.69 1.90 3hrhA1 LYS 23 HD3 0.20 -0.00 0.04 -0.04 1.68 1.88 3hrhA1 LYS 23 HE2 0.04 -0.02 0.05 -0.04 2.99 3.01 3hrhA1 LYS 23 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 3hrhA1 VAL 24 H -0.29 0.71 0.28 -0.55 8.24 8.39 3hrhA1 VAL 24 HA -0.00 0.13 0.89 -0.75 4.13 4.40 3hrhA1 VAL 24 HB -0.11 -0.06 -0.04 -0.04 2.12 1.88 3hrhA1 VAL 24 HG13 0.06 -0.01 -0.39 -0.04 0.97 0.59 3hrhA1 VAL 24 HG23 0.08 0.02 -0.32 -0.04 0.95 0.69 3hrhA1 GLN 25 H 0.08 0.66 0.24 -0.55 8.47 8.90 3hrhA1 GLN 25 HA 0.12 0.24 0.88 -0.75 4.36 4.84 3hrhA1 GLN 25 HB2 0.32 -0.06 0.25 -0.04 2.15 2.62 3hrhA1 GLN 25 HB3 0.45 0.01 0.06 -0.04 2.02 2.49 3hrhA1 GLN 25 HG2 0.35 0.06 0.02 -0.04 2.40 2.79 3hrhA1 GLN 25 HG3 0.14 0.03 0.03 -0.04 2.39 2.54 3hrhA1 GLN 25 HE21 0.43 -0.04 -0.00 -0.04 6.97 7.32 3hrhA1 GLN 25 HE22 0.50 0.09 -0.02 -0.04 7.69 8.22 3hrhA1 PHE 26 H 0.19 0.71 0.45 -0.55 8.34 9.14 3hrhA1 PHE 26 HA 0.12 0.33 1.12 -0.75 4.62 5.44 3hrhA1 PHE 26 HB2 0.05 -0.02 -0.18 -0.04 3.15 2.96 3hrhA1 PHE 26 HB3 0.06 -0.03 0.06 -0.04 3.06 3.11 3hrhA1 PHE 26 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.14 3hrhA1 PHE 26 HE2 0.02 0.02 -0.13 -0.04 7.38 7.24 3hrhA1 PHE 26 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 3hrhA1 GLN 27 H -0.67 0.62 0.27 -0.55 8.47 8.14 3hrhA1 GLN 27 HA -0.46 0.21 0.99 -0.75 4.36 4.35 3hrhA1 GLN 27 HB2 -0.58 -0.10 -0.04 -0.04 2.15 1.40 3hrhA1 GLN 27 HB3 -0.08 -0.07 0.18 -0.04 2.02 2.01 3hrhA1 GLN 27 HG2 -0.10 0.16 -0.13 -0.04 2.40 2.29 3hrhA1 GLN 27 HG3 -0.13 0.09 -0.02 -0.04 2.39 2.29 3hrhA1 GLN 27 HE21 0.28 0.28 -0.10 -0.04 6.97 7.39 3hrhA1 GLN 27 HE22 0.15 0.08 -0.13 -0.04 7.69 7.76 3hrhA1 GLY 28 H -0.46 0.17 0.13 -0.55 8.43 7.72 3hrhA1 GLY 28 HA2 -0.25 0.08 0.48 -0.51 4.01 3.81 3hrhA1 GLY 28 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 3hrhA1 GLY 29 H -0.00 -0.11 0.19 -0.55 8.43 7.96 3hrhA1 GLY 29 HA2 -0.08 -0.02 0.28 -0.51 4.01 3.68 3hrhA1 GLY 29 HA3 -0.07 0.17 0.47 -0.51 4.01 4.07 3hrhA1 GLY 30 H 0.02 -0.04 0.12 -0.55 8.43 7.98 3hrhA1 GLY 30 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 3hrhA1 GLY 30 HA3 -0.01 0.33 0.29 -0.51 4.01 4.11 3hrhA1 PRO 31 HA -0.07 0.16 0.64 -0.51 4.44 4.67 3hrhA1 PRO 31 HB2 -0.35 0.03 0.10 -0.04 2.28 2.03 3hrhA1 PRO 31 HB3 -0.14 0.02 0.18 -0.04 2.02 2.04 3hrhA1 PRO 31 HG2 -0.52 0.10 0.16 -0.04 2.03 1.73 3hrhA1 PRO 31 HG3 -0.20 0.02 0.14 -0.04 2.03 1.94 3hrhA1 PRO 31 HD2 -0.08 0.20 0.30 -0.04 3.68 4.06 3hrhA1 PRO 31 HD3 -0.08 0.06 0.20 -0.04 3.65 3.79 3hrhA1 HIS 32 H -0.10 0.14 -0.06 -0.55 8.41 7.83 3hrhA1 HIS 32 HA 0.05 0.23 0.87 -0.75 4.63 5.03 3hrhA1 HIS 32 HB2 0.02 -0.07 0.08 -0.04 3.26 3.25 3hrhA1 HIS 32 HB3 0.03 0.17 0.13 -0.04 3.20 3.50 3hrhA1 HIS 32 HD2 0.01 0.18 0.04 -0.04 6.97 7.16 3hrhA1 HIS 32 HE1 -0.00 -0.06 0.09 -0.04 7.75 7.74 3hrhA1 ALA 33 H 0.22 0.26 0.17 -0.55 8.40 8.50 3hrhA1 ALA 33 HA 0.12 0.21 1.11 -0.75 4.34 5.03 3hrhA1 ALA 33 HB3 0.19 -0.01 -0.21 -0.04 1.41 1.34 3hrhA1 VAL 34 H 0.04 0.77 0.32 -0.55 8.24 8.82 3hrhA1 VAL 34 HA 0.05 0.18 0.92 -0.75 4.13 4.53 3hrhA1 VAL 34 HB -0.26 -0.04 0.16 -0.04 2.12 1.94 3hrhA1 VAL 34 HG13 -0.37 -0.03 -0.25 -0.04 0.97 0.28 3hrhA1 VAL 34 HG23 -0.11 0.02 -0.14 -0.04 0.95 0.68 3hrhA1 TYR 35 H 0.33 0.90 0.34 -0.55 8.29 9.30 3hrhA1 TYR 35 HA -0.02 0.11 0.72 -0.75 4.56 4.62 3hrhA1 TYR 35 HB2 -0.03 0.04 0.32 -0.04 3.06 3.35 3hrhA1 TYR 35 HB3 -0.05 -0.08 0.02 -0.04 2.98 2.83 3hrhA1 TYR 35 HD2 0.15 -0.06 -0.14 -0.04 7.15 7.06 3hrhA1 TYR 35 HE2 0.12 0.07 -0.06 -0.04 6.85 6.94 3hrhA1 LEU 36 H -0.15 0.60 0.32 -0.55 8.37 8.60 3hrhA1 LEU 36 HA -0.36 0.19 0.87 -0.75 4.35 4.29 3hrhA1 LEU 36 HB2 -0.40 -0.01 0.15 -0.04 1.64 1.34 3hrhA1 LEU 36 HB3 -1.24 -0.12 -0.02 -0.04 1.64 0.22 3hrhA1 LEU 36 HG -0.55 0.14 -0.19 -0.04 1.64 1.00 3hrhA1 LEU 36 HD13 -0.78 -0.03 -0.14 -0.04 0.93 -0.06 3hrhA1 LEU 36 HD23 -1.34 0.01 -0.12 -0.04 0.89 -0.61 3hrhA1 LEU 37 H -0.05 0.76 0.33 -0.55 8.37 8.86 3hrhA1 LEU 37 HA -0.16 0.08 0.63 -0.75 4.35 4.15 3hrhA1 LEU 37 HB2 -0.13 -0.09 0.16 -0.04 1.64 1.53 3hrhA1 LEU 37 HB3 -0.62 -0.05 0.07 -0.04 1.64 1.00 3hrhA1 LEU 37 HG -0.21 0.17 -0.08 -0.04 1.64 1.48 3hrhA1 LEU 37 HD13 -0.32 -0.00 -0.14 -0.04 0.93 0.42 3hrhA1 LEU 37 HD23 -0.60 0.01 -0.12 -0.04 0.89 0.13 3hrhA1 ASP 38 H 0.27 0.18 0.18 -0.55 8.40 8.48 3hrhA1 ASP 38 HA 0.25 0.06 0.63 -0.75 4.63 4.82 3hrhA1 ASP 38 HB2 0.18 0.18 0.19 -0.04 2.71 3.22 3hrhA1 ASP 38 HB3 0.08 0.15 0.06 -0.04 2.70 2.94 3hrhA1 GLY 39 H 0.11 0.03 0.11 -0.55 8.43 8.12 3hrhA1 GLY 39 HA2 -0.18 0.19 0.72 -0.51 4.01 4.24 3hrhA1 GLY 39 HA3 -0.14 -0.00 0.37 -0.51 4.01 3.73 3hrhA1 LEU 40 H -0.07 0.11 0.22 -0.55 8.37 8.08 3hrhA1 LEU 40 HA -0.24 0.04 0.49 -0.75 4.35 3.89 3hrhA1 LEU 40 HB2 -0.06 -0.05 0.22 -0.04 1.64 1.72 3hrhA1 LEU 40 HB3 0.02 0.01 0.13 -0.04 1.64 1.77 3hrhA1 LEU 40 HG -0.02 0.07 0.00 -0.04 1.64 1.65 3hrhA1 LEU 40 HD13 -0.12 -0.01 0.06 -0.04 0.93 0.82 3hrhA1 LEU 40 HD23 0.06 0.05 -0.02 -0.04 0.89 0.93 3hrhA1 ARG 41 H 0.04 -0.00 -0.24 -0.55 8.46 7.70 3hrhA1 ARG 41 HA 0.02 0.29 0.76 -0.75 4.34 4.65 3hrhA1 ARG 41 HB2 0.12 -0.06 0.08 -0.04 1.90 1.99 3hrhA1 ARG 41 HB3 0.08 0.07 0.16 -0.04 1.80 2.06 3hrhA1 ARG 41 HG2 0.07 0.11 -0.06 -0.04 1.67 1.75 3hrhA1 ARG 41 HG3 0.09 -0.13 -0.04 -0.04 1.67 1.54 3hrhA1 ARG 41 HD2 0.10 0.02 -0.00 -0.04 3.22 3.30 3hrhA1 ARG 41 HD3 0.13 -0.04 0.02 -0.04 3.22 3.29 3hrhA1 ALA 42 H -0.08 0.28 -0.51 -0.55 8.40 7.55 3hrhA1 ALA 42 HA 0.03 -0.12 0.38 -0.75 4.34 3.87 3hrhA1 ALA 42 HB3 -0.13 0.02 -0.18 -0.04 1.41 1.08 3hrhA1 GLN 43 H 0.04 0.09 0.25 -0.55 8.47 8.31 3hrhA1 GLN 43 HA 0.04 0.21 0.75 -0.75 4.36 4.60 3hrhA1 GLN 43 HB2 0.07 0.08 0.18 -0.04 2.15 2.43 3hrhA1 GLN 43 HB3 0.05 -0.10 0.18 -0.04 2.02 2.12 3hrhA1 GLN 43 HG2 0.05 0.06 0.04 -0.04 2.40 2.51 3hrhA1 GLN 43 HG3 0.05 0.06 0.10 -0.04 2.39 2.56 3hrhA1 GLN 43 HE21 0.07 0.05 0.02 -0.04 6.97 7.07 3hrhA1 GLN 43 HE22 0.09 -0.15 0.07 -0.04 7.69 7.66 3hrhA1 ASP 44 H 0.04 0.19 0.16 -0.55 8.40 8.24 3hrhA1 ASP 44 HA 0.04 0.13 0.55 -0.75 4.63 4.60 3hrhA1 ASP 44 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 3hrhA1 ASP 44 HB3 0.03 0.07 0.09 -0.04 2.70 2.85 3hrhA1 ASP 45 H 0.02 -0.07 -0.19 -0.55 8.40 7.62 3hrhA1 ASP 45 HA -0.12 0.28 0.91 -0.75 4.63 4.94 3hrhA1 ASP 45 HB2 -0.24 0.06 -0.01 -0.04 2.71 2.47 3hrhA1 ASP 45 HB3 -0.03 0.01 0.00 -0.04 2.70 2.64 3hrhA1 TYR 46 H 0.11 0.06 0.03 -0.55 8.29 7.94 3hrhA1 TYR 46 HA 0.18 0.22 0.75 -0.75 4.56 4.96 3hrhA1 TYR 46 HB2 0.04 -0.05 -0.05 -0.04 3.06 2.95 3hrhA1 TYR 46 HB3 0.08 0.03 -0.03 -0.04 2.98 3.02 3hrhA1 TYR 46 HD2 0.13 -0.06 -0.07 -0.04 7.15 7.11 3hrhA1 TYR 46 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 3hrhA1 ASN 47 H 0.24 0.21 0.10 -0.55 8.53 8.52 3hrhA1 ASN 47 HA 0.12 0.07 0.57 -0.75 4.76 4.76 3hrhA1 ASN 47 HB2 0.15 0.33 -0.01 -0.04 2.88 3.31 3hrhA1 ASN 47 HB3 0.15 -0.09 0.11 -0.04 2.79 2.92 3hrhA1 ASN 47 HD21 0.25 0.07 0.04 -0.04 7.03 7.35 3hrhA1 ASN 47 HD22 0.16 0.69 0.08 -0.04 7.74 8.63 3hrhA1 GLY 48 H 0.08 0.15 0.22 -0.55 8.43 8.34 3hrhA1 GLY 48 HA2 -0.29 0.11 0.36 -0.51 4.01 3.69 3hrhA1 GLY 48 HA3 -0.19 -0.00 0.34 -0.51 4.01 3.65 3hrhA1 TRP 49 H 0.18 0.15 -0.31 -0.55 7.97 7.44 3hrhA1 TRP 49 HA -0.29 0.06 0.37 -0.75 4.62 4.01 3hrhA1 TRP 49 HB2 -0.13 0.04 -0.03 -0.04 3.23 3.06 3hrhA1 TRP 49 HB3 -0.14 0.01 -0.09 -0.04 3.23 2.97 3hrhA1 TRP 49 HD1 0.07 0.00 -0.29 -0.04 7.22 6.96 3hrhA1 TRP 49 HE1 -0.02 0.51 -0.09 -0.04 10.20 10.56 3hrhA1 TRP 49 HE3 0.13 -0.07 -0.08 -0.04 7.59 7.52 3hrhA1 TRP 49 HZ2 -0.14 0.01 -0.28 -0.04 7.44 6.99 3hrhA1 TRP 49 HZ3 0.15 -0.00 -0.25 -0.04 7.13 6.99 3hrhA1 TRP 49 HH2 0.03 0.10 -0.20 -0.04 7.19 7.08 3hrhA1 ASP 50 H 0.02 0.21 -0.22 -0.55 8.40 7.86 3hrhA1 ASP 50 HA -0.03 0.12 0.52 -0.75 4.63 4.49 3hrhA1 ASP 50 HB2 0.08 -0.04 0.06 -0.04 2.71 2.76 3hrhA1 ASP 50 HB3 0.11 0.05 0.03 -0.04 2.70 2.85 3hrhA1 ILE 51 H -0.16 0.24 -0.22 -0.55 8.25 7.56 3hrhA1 ILE 51 HA -0.13 0.10 0.46 -0.75 4.18 3.86 3hrhA1 ILE 51 HB -0.29 -0.02 0.06 -0.04 1.89 1.60 3hrhA1 ILE 51 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.37 3hrhA1 ILE 51 HG13 0.01 0.09 -0.23 -0.04 1.21 1.04 3hrhA1 ILE 51 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 3hrhA1 ILE 51 HD13 0.03 -0.04 -0.09 -0.04 0.88 0.74 3hrhA1 ASN 52 H -0.49 0.30 -0.22 -0.55 8.53 7.58 3hrhA1 ASN 52 HA -0.24 0.26 1.01 -0.75 4.76 5.04 3hrhA1 ASN 52 HB2 -1.34 0.02 0.02 -0.04 2.88 1.55 3hrhA1 ASN 52 HB3 -0.41 -0.10 0.09 -0.04 2.79 2.34 3hrhA1 ASN 52 HD21 -0.64 -0.07 -0.02 -0.04 7.03 6.26 3hrhA1 ASN 52 HD22 -1.88 0.28 0.09 -0.04 7.74 6.20 3hrhA1 THR 53 H -0.12 0.45 -0.00 -0.55 8.28 8.07 3hrhA1 THR 53 HA 0.03 0.23 0.86 -0.75 4.39 4.75 3hrhA1 THR 53 HB 0.20 0.03 0.09 -0.04 4.32 4.59 3hrhA1 THR 53 HG23 0.19 -0.00 -0.27 -0.04 1.22 1.10 3hrhA1 PRO 54 HA 0.06 0.15 0.58 -0.51 4.44 4.72 3hrhA1 PRO 54 HB2 0.06 0.03 0.09 -0.04 2.28 2.42 3hrhA1 PRO 54 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 3hrhA1 PRO 54 HG2 0.04 0.07 0.01 -0.04 2.03 2.11 3hrhA1 PRO 54 HG3 0.03 0.07 -0.04 -0.04 2.03 2.05 3hrhA1 PRO 54 HD2 0.10 0.12 0.04 -0.04 3.68 3.89 3hrhA1 PRO 54 HD3 0.06 0.15 0.20 -0.04 3.65 4.02 3hrhA1 ALA 55 H 0.09 0.20 -0.75 -0.55 8.40 7.39 3hrhA1 ALA 55 HA 0.07 0.09 0.22 -0.75 4.34 3.97 3hrhA1 ALA 55 HB3 -0.12 0.01 -0.10 -0.04 1.41 1.15 3hrhA1 PHE 56 H -0.03 0.11 -0.24 -0.55 8.34 7.62 3hrhA1 PHE 56 HA 0.01 0.12 0.30 -0.75 4.62 4.30 3hrhA1 PHE 56 HB2 0.01 -0.05 0.04 -0.04 3.15 3.10 3hrhA1 PHE 56 HB3 0.01 0.08 -0.11 -0.04 3.06 2.99 3hrhA1 PHE 56 HD2 -0.01 0.05 -0.04 -0.04 7.28 7.24 3hrhA1 PHE 56 HE2 -0.00 0.04 -0.12 -0.04 7.38 7.26 3hrhA1 PHE 56 HZ 0.04 0.00 -0.24 -0.04 7.32 7.08 3hrhA1 GLU 57 H 0.17 0.04 -0.20 -0.55 8.60 8.06 3hrhA1 GLU 57 HA 0.08 0.06 0.39 -0.75 4.29 4.06 3hrhA1 GLU 57 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 3hrhA1 GLU 57 HB3 0.06 0.02 0.11 -0.04 1.99 2.14 3hrhA1 GLU 57 HG2 0.04 0.06 -0.29 -0.04 2.34 2.11 3hrhA1 GLU 57 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 3hrhA1 GLU 58 H 0.14 0.57 -0.24 -0.55 8.60 8.52 3hrhA1 GLU 58 HA 0.05 0.03 0.41 -0.75 4.29 4.03 3hrhA1 GLU 58 HB2 0.20 0.05 -0.01 -0.04 2.09 2.30 3hrhA1 GLU 58 HB3 0.09 -0.01 -0.06 -0.04 1.99 1.97 3hrhA1 GLU 58 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.30 3hrhA1 GLU 58 HG3 0.07 -0.01 -0.06 -0.04 2.34 2.29 3hrhA1 TYR 59 H 0.29 0.35 -0.39 -0.55 8.29 7.99 3hrhA1 TYR 59 HA -0.01 0.18 0.78 -0.75 4.56 4.76 3hrhA1 TYR 59 HB2 0.01 0.05 0.00 -0.04 3.06 3.07 3hrhA1 TYR 59 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.92 3hrhA1 TYR 59 HD2 -0.07 0.01 -0.19 -0.04 7.15 6.85 3hrhA1 TYR 59 HE2 -0.15 -0.02 -0.16 -0.04 6.85 6.48 3hrhA1 TYR 60 H 0.23 0.25 -0.38 -0.55 8.29 7.84 3hrhA1 TYR 60 HA 0.02 -0.01 0.45 -0.75 4.56 4.27 3hrhA1 TYR 60 HB2 0.03 -0.04 0.14 -0.04 3.06 3.15 3hrhA1 TYR 60 HB3 0.01 0.08 0.13 -0.04 2.98 3.15 3hrhA1 TYR 60 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.08 3hrhA1 TYR 60 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 3hrhA1 GLN 61 H -0.36 0.15 0.26 -0.55 8.47 7.97 3hrhA1 GLN 61 HA -0.24 -0.02 0.45 -0.75 4.36 3.79 3hrhA1 GLN 61 HB2 -0.24 0.17 -0.11 -0.04 2.15 1.93 3hrhA1 GLN 61 HB3 -0.18 -0.02 0.23 -0.04 2.02 2.01 3hrhA1 GLN 61 HG2 -0.42 0.01 0.08 -0.04 2.40 2.04 3hrhA1 GLN 61 HG3 -1.26 -0.04 -0.07 -0.04 2.39 0.98 3hrhA1 GLN 61 HE21 -0.08 -0.03 0.01 -0.04 6.97 6.83 3hrhA1 GLN 61 HE22 -0.16 0.01 0.02 -0.04 7.69 7.53 3hrhA1 SER 62 H -0.07 0.22 0.05 -0.55 8.46 8.12 3hrhA1 SER 62 HA -0.09 0.16 0.71 -0.75 4.49 4.53 3hrhA1 SER 62 HB2 -0.17 -0.06 0.07 -0.04 3.95 3.75 3hrhA1 SER 62 HB3 -0.15 0.06 -0.16 -0.04 3.93 3.64 3hrhA1 GLY 63 H -0.07 0.00 0.04 -0.55 8.43 7.86 3hrhA1 GLY 63 HA2 -0.04 0.12 0.42 -0.51 4.01 4.00 3hrhA1 GLY 63 HA3 -0.02 0.06 0.53 -0.51 4.01 4.07 3hrhA1 LEU 64 H 0.01 -0.04 -0.22 -0.55 8.37 7.57 3hrhA1 LEU 64 HA 0.05 0.28 0.79 -0.75 4.35 4.72 3hrhA1 LEU 64 HB2 0.15 -0.07 -0.14 -0.04 1.64 1.53 3hrhA1 LEU 64 HB3 0.09 0.03 -0.12 -0.04 1.64 1.60 3hrhA1 LEU 64 HG 0.04 0.09 -0.53 -0.04 1.64 1.20 3hrhA1 LEU 64 HD13 0.07 -0.04 -0.20 -0.04 0.93 0.72 3hrhA1 LEU 64 HD23 0.07 0.02 -0.16 -0.04 0.89 0.78 3hrhA1 SER 65 H 0.07 0.73 0.27 -0.55 8.46 8.99 3hrhA1 SER 65 HA -0.05 0.25 0.72 -0.75 4.49 4.64 3hrhA1 SER 65 HB2 0.16 0.05 -0.13 -0.04 3.95 3.98 3hrhA1 SER 65 HB3 0.21 -0.05 -0.10 -0.04 3.93 3.94 3hrhA1 VAL 66 H -0.13 0.58 0.28 -0.55 8.24 8.42 3hrhA1 VAL 66 HA -0.06 0.21 1.03 -0.75 4.13 4.56 3hrhA1 VAL 66 HB 0.26 -0.08 0.09 -0.04 2.12 2.36 3hrhA1 VAL 66 HG13 -0.27 -0.02 -0.18 -0.04 0.97 0.45 3hrhA1 VAL 66 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 3hrhA1 ILE 67 H -0.05 0.63 0.22 -0.55 8.25 8.50 3hrhA1 ILE 67 HA 0.20 0.23 1.05 -0.75 4.18 4.91 3hrhA1 ILE 67 HB -0.31 -0.01 0.04 -0.04 1.89 1.56 3hrhA1 ILE 67 HG12 0.35 0.02 -0.22 -0.04 1.49 1.60 3hrhA1 ILE 67 HG13 0.15 -0.09 -0.55 -0.04 1.21 0.67 3hrhA1 ILE 67 HG23 -0.11 -0.01 -0.22 -0.04 0.93 0.55 3hrhA1 ILE 67 HD13 -0.24 0.02 -0.22 -0.04 0.88 0.41 3hrhA1 MET 68 H 0.16 0.94 0.25 -0.55 8.47 9.27 3hrhA1 MET 68 HA 0.02 0.33 1.12 -0.75 4.52 5.24 3hrhA1 MET 68 HB2 0.18 -0.02 0.24 -0.04 2.15 2.51 3hrhA1 MET 68 HB3 0.10 -0.11 0.11 -0.04 2.03 2.09 3hrhA1 MET 68 HG2 -0.17 0.08 -0.04 -0.04 2.63 2.46 3hrhA1 MET 68 HG3 -0.24 0.05 -0.24 -0.04 2.56 2.08 3hrhA1 MET 68 HE3 -1.07 0.02 -0.19 -0.04 2.10 0.81 3hrhA1 PRO 69 HA 0.19 0.12 0.58 -0.51 4.44 4.82 3hrhA1 PRO 69 HB2 0.60 0.03 -0.07 -0.04 2.28 2.80 3hrhA1 PRO 69 HB3 0.44 0.04 0.01 -0.04 2.02 2.47 3hrhA1 PRO 69 HG2 0.13 -0.10 0.05 -0.04 2.03 2.08 3hrhA1 PRO 69 HG3 0.15 0.04 -0.03 -0.04 2.03 2.15 3hrhA1 PRO 69 HD2 0.05 0.35 0.25 -0.04 3.68 4.29 3hrhA1 PRO 69 HD3 0.05 0.15 -0.10 -0.04 3.65 3.71 3hrhA1 VAL 70 H 0.18 0.63 0.29 -0.55 8.24 8.79 3hrhA1 VAL 70 HA 0.10 0.02 0.83 -0.75 4.13 4.32 3hrhA1 VAL 70 HB 0.00 0.05 0.01 -0.04 2.12 2.14 3hrhA1 VAL 70 HG13 0.04 0.01 -0.52 -0.04 0.97 0.45 3hrhA1 VAL 70 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 3hrhA1 GLY 71 H 0.03 0.14 0.05 -0.55 8.43 8.10 3hrhA1 GLY 71 HA2 0.02 0.04 0.03 -0.51 4.01 3.59 3hrhA1 GLY 71 HA3 0.15 0.16 0.66 -0.51 4.01 4.48 3hrhA1 GLY 72 H 0.06 0.14 0.09 -0.55 8.43 8.17 3hrhA1 GLY 72 HA2 -0.65 0.04 0.26 -0.51 4.01 3.15 3hrhA1 GLY 72 HA3 -1.36 0.13 0.59 -0.51 4.01 2.87 3hrhA1 GLN 73 H -0.14 0.04 -0.02 -0.55 8.47 7.82 3hrhA1 GLN 73 HA -0.25 -0.04 0.40 -0.75 4.36 3.72 3hrhA1 GLN 73 HB2 -0.02 0.20 0.12 -0.04 2.15 2.41 3hrhA1 GLN 73 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 3hrhA1 GLN 73 HG2 -0.03 0.17 -0.11 -0.04 2.40 2.40 3hrhA1 GLN 73 HG3 -0.02 -0.05 0.14 -0.04 2.39 2.42 3hrhA1 GLN 73 HE21 0.10 -0.05 -0.16 -0.04 6.97 6.82 3hrhA1 GLN 73 HE22 0.08 -0.05 -0.13 -0.04 7.69 7.55 3hrhA1 SER 74 H -0.30 0.25 0.39 -0.55 8.46 8.26 3hrhA1 SER 74 HA -0.25 -0.10 0.42 -0.75 4.49 3.80 3hrhA1 SER 74 HB2 -0.49 0.17 -0.03 -0.04 3.95 3.56 3hrhA1 SER 74 HB3 0.09 -0.12 0.24 -0.04 3.93 4.10 3hrhA1 SER 75 H -0.62 0.50 -0.27 -0.55 8.46 7.53 3hrhA1 SER 75 HA 0.13 0.20 0.57 -0.75 4.49 4.65 3hrhA1 SER 75 HB2 -1.04 -0.04 0.05 -0.04 3.95 2.88 3hrhA1 SER 75 HB3 -1.69 0.03 -0.11 -0.04 3.93 2.12 3hrhA1 PHE 76 H -0.55 0.09 -0.09 -0.55 8.34 7.23 3hrhA1 PHE 76 HA -0.10 -0.02 0.14 -0.75 4.62 3.89 3hrhA1 PHE 76 HB2 -0.41 0.25 -0.17 -0.04 3.15 2.78 3hrhA1 PHE 76 HB3 -0.08 0.04 0.10 -0.04 3.06 3.09 3hrhA1 PHE 76 HD2 -0.12 0.10 -0.22 -0.04 7.28 7.01 3hrhA1 PHE 76 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 3hrhA1 PHE 76 HZ -0.03 -0.04 0.02 -0.04 7.32 7.23 3hrhA1 TYR 77 H -0.60 -0.05 -0.60 -0.55 8.29 6.50 3hrhA1 TYR 77 HA -0.12 -0.05 0.13 -0.75 4.56 3.77 3hrhA1 TYR 77 HB2 0.02 0.15 -0.22 -0.04 3.06 2.96 3hrhA1 TYR 77 HB3 0.12 0.05 0.05 -0.04 2.98 3.15 3hrhA1 TYR 77 HD2 -0.19 -0.01 -0.17 -0.04 7.15 6.73 3hrhA1 TYR 77 HE2 -0.50 0.14 -0.05 -0.04 6.85 6.40 3hrhA1 THR 78 H 0.24 0.32 -0.37 -0.55 8.28 7.92 3hrhA1 THR 78 HA 0.31 0.21 0.80 -0.75 4.39 4.96 3hrhA1 THR 78 HB 0.38 0.10 -0.18 -0.04 4.32 4.57 3hrhA1 THR 78 HG23 -0.18 0.07 -0.33 -0.04 1.22 0.74 3hrhA1 ASP 79 H 0.25 0.26 0.07 -0.55 8.40 8.43 3hrhA1 ASP 79 HA 0.31 0.04 0.78 -0.75 4.63 5.00 3hrhA1 ASP 79 HB2 0.14 0.03 0.15 -0.04 2.71 2.98 3hrhA1 ASP 79 HB3 0.14 0.20 0.02 -0.04 2.70 3.01 3hrhA1 TRP 80 H 0.56 0.58 0.22 -0.55 7.97 8.78 3hrhA1 TRP 80 HA -0.07 0.20 0.67 -0.75 4.62 4.67 3hrhA1 TRP 80 HB2 0.11 -0.06 0.10 -0.04 3.23 3.34 3hrhA1 TRP 80 HB3 0.06 0.18 0.11 -0.04 3.23 3.54 3hrhA1 TRP 80 HD1 0.04 0.02 -0.30 -0.04 7.22 6.94 3hrhA1 TRP 80 HE1 -0.22 0.24 0.12 -0.04 10.20 10.29 3hrhA1 TRP 80 HE3 0.06 0.26 -0.25 -0.04 7.59 7.62 3hrhA1 TRP 80 HZ2 -0.10 0.35 0.08 -0.04 7.44 7.73 3hrhA1 TRP 80 HZ3 0.13 -0.17 0.01 -0.04 7.13 7.06 3hrhA1 TRP 80 HH2 0.20 -0.08 -0.12 -0.04 7.19 7.15 3hrhA1 TYR 81 H 0.17 0.39 0.36 -0.55 8.29 8.66 3hrhA1 TYR 81 HA 0.14 0.04 0.52 -0.75 4.56 4.50 3hrhA1 TYR 81 HB2 0.10 0.12 0.10 -0.04 3.06 3.34 3hrhA1 TYR 81 HB3 0.10 -0.08 -0.01 -0.04 2.98 2.95 3hrhA1 TYR 81 HD2 0.08 -0.03 -0.16 -0.04 7.15 7.00 3hrhA1 TYR 81 HE2 0.08 0.00 -0.18 -0.04 6.85 6.71 3hrhA1 GLN 82 H 0.37 0.44 0.13 -0.55 8.47 8.86 3hrhA1 GLN 82 HA 0.17 0.14 0.55 -0.75 4.36 4.46 3hrhA1 GLN 82 HB2 0.11 0.02 0.11 -0.04 2.15 2.34 3hrhA1 GLN 82 HB3 0.15 0.03 -0.20 -0.04 2.02 1.96 3hrhA1 GLN 82 HG2 0.21 -0.04 0.02 -0.04 2.40 2.56 3hrhA1 GLN 82 HG3 0.18 0.23 -0.20 -0.04 2.39 2.56 3hrhA1 GLN 82 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.91 3hrhA1 GLN 82 HE22 0.11 0.01 -0.05 -0.04 7.69 7.72 3hrhA1 PRO 83 HA -0.15 0.07 0.47 -0.51 4.44 4.32 3hrhA1 PRO 83 HB2 -0.02 -0.01 -0.11 -0.04 2.28 2.10 3hrhA1 PRO 83 HB3 -0.13 0.17 -0.08 -0.04 2.02 1.94 3hrhA1 PRO 83 HG2 0.00 0.06 -0.12 -0.04 2.03 1.93 3hrhA1 PRO 83 HG3 -0.02 -0.04 -0.42 -0.04 2.03 1.50 3hrhA1 PRO 83 HD2 0.06 0.08 0.11 -0.04 3.68 3.89 3hrhA1 PRO 83 HD3 0.07 0.15 0.09 -0.04 3.65 3.92 3hrhA1 SER 84 H -0.20 0.10 0.20 -0.55 8.46 8.02 3hrhA1 SER 84 HA 0.31 0.04 0.49 -0.75 4.49 4.57 3hrhA1 SER 84 HB2 0.02 0.09 0.19 -0.04 3.95 4.20 3hrhA1 SER 84 HB3 -0.16 -0.09 0.21 -0.04 3.93 3.85 3hrhA1 GLN 85 H 0.13 0.12 0.20 -0.55 8.47 8.37 3hrhA1 GLN 85 HA 0.01 0.14 0.67 -0.75 4.36 4.43 3hrhA1 GLN 85 HB2 0.06 -0.08 0.24 -0.04 2.15 2.34 3hrhA1 GLN 85 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 3hrhA1 GLN 85 HG2 0.09 0.07 0.06 -0.04 2.40 2.58 3hrhA1 GLN 85 HG3 0.05 -0.02 0.02 -0.04 2.39 2.40 3hrhA1 GLN 85 HE21 0.03 -0.02 -0.13 -0.04 6.97 6.81 3hrhA1 GLN 85 HE22 0.07 0.18 -0.08 -0.04 7.69 7.82 3hrhA1 SER 86 H -0.03 0.10 0.08 -0.55 8.46 8.06 3hrhA1 SER 86 HA -0.01 0.05 0.38 -0.75 4.49 4.15 3hrhA1 SER 86 HB2 -0.01 0.04 0.00 -0.04 3.95 3.94 3hrhA1 SER 86 HB3 0.02 0.16 0.28 -0.04 3.93 4.35 3hrhA1 ASN 87 H -0.13 0.09 0.10 -0.55 8.53 8.04 3hrhA1 ASN 87 HA -0.10 0.26 0.98 -0.75 4.76 5.14 3hrhA1 ASN 87 HB2 -0.25 -0.01 0.20 -0.04 2.88 2.78 3hrhA1 ASN 87 HB3 -0.25 0.19 0.11 -0.04 2.79 2.80 3hrhA1 ASN 87 HD21 -2.04 -0.15 -0.11 -0.04 7.03 4.69 3hrhA1 ASN 87 HD22 -1.07 0.38 -0.38 -0.04 7.74 6.63 3hrhA1 GLY 88 H -0.08 -0.04 -0.04 -0.55 8.43 7.72 3hrhA1 GLY 88 HA2 -0.06 0.04 0.27 -0.51 4.01 3.74 3hrhA1 GLY 88 HA3 -0.06 0.12 0.44 -0.51 4.01 4.00 3hrhA1 GLN 89 H -0.18 -0.02 -0.15 -0.55 8.47 7.57 3hrhA1 GLN 89 HA -0.17 0.02 0.40 -0.75 4.36 3.86 3hrhA1 GLN 89 HB2 -0.35 0.02 0.15 -0.04 2.15 1.94 3hrhA1 GLN 89 HB3 -0.28 -0.08 0.25 -0.04 2.02 1.87 3hrhA1 GLN 89 HG2 -0.64 0.07 0.01 -0.04 2.40 1.80 3hrhA1 GLN 89 HG3 -0.70 -0.00 0.08 -0.04 2.39 1.72 3hrhA1 GLN 89 HE21 -2.77 -0.04 0.01 -0.04 6.97 4.12 3hrhA1 GLN 89 HE22 -1.59 0.01 -0.03 -0.04 7.69 6.04 3hrhA1 ASN 90 H -0.02 0.08 0.23 -0.55 8.53 8.27 3hrhA1 ASN 90 HA -0.02 0.20 0.77 -0.75 4.76 4.95 3hrhA1 ASN 90 HB2 0.02 -0.01 0.21 -0.04 2.88 3.06 3hrhA1 ASN 90 HB3 0.00 0.07 0.13 -0.04 2.79 2.95 3hrhA1 ASN 90 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 3hrhA1 ASN 90 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 3hrhA1 TYR 91 H -0.26 0.08 -0.19 -0.55 8.29 7.37 3hrhA1 TYR 91 HA -0.06 0.21 0.65 -0.75 4.56 4.61 3hrhA1 TYR 91 HB2 -0.08 0.09 0.10 -0.04 3.06 3.13 3hrhA1 TYR 91 HB3 -0.08 0.07 -0.18 -0.04 2.98 2.74 3hrhA1 TYR 91 HD2 -0.12 0.03 -0.20 -0.04 7.15 6.82 3hrhA1 TYR 91 HE2 -0.09 -0.06 -0.11 -0.04 6.85 6.55 3hrhA1 THR 92 H 0.12 0.27 0.08 -0.55 8.28 8.20 3hrhA1 THR 92 HA -0.20 0.09 0.84 -0.75 4.39 4.37 3hrhA1 THR 92 HB 0.08 0.05 0.02 -0.04 4.32 4.43 3hrhA1 THR 92 HG23 0.16 0.05 -0.40 -0.04 1.22 1.00 3hrhA1 TYR 93 H -0.38 0.15 0.07 -0.55 8.29 7.58 3hrhA1 TYR 93 HA -0.03 0.00 0.38 -0.75 4.56 4.16 3hrhA1 TYR 93 HB2 -1.26 0.03 0.18 -0.04 3.06 1.97 3hrhA1 TYR 93 HB3 -0.11 0.03 0.03 -0.04 2.98 2.88 3hrhA1 TYR 93 HD2 -1.32 0.02 0.00 -0.04 7.15 5.81 3hrhA1 TYR 93 HE2 -0.44 0.05 -0.06 -0.04 6.85 6.36 3hrhA1 LYS 94 H 0.06 0.13 0.05 -0.55 8.42 8.11 3hrhA1 LYS 94 HA 0.21 0.15 0.79 -0.75 4.32 4.72 3hrhA1 LYS 94 HB2 0.03 -0.06 -0.03 -0.04 1.87 1.78 3hrhA1 LYS 94 HB3 0.09 -0.11 0.13 -0.04 1.79 1.86 3hrhA1 LYS 94 HG2 0.12 0.24 -0.54 -0.04 1.46 1.23 3hrhA1 LYS 94 HG3 0.08 0.07 -0.11 -0.04 1.46 1.46 3hrhA1 LYS 94 HD2 0.12 -0.10 -0.00 -0.04 1.69 1.66 3hrhA1 LYS 94 HD3 0.18 0.05 0.08 -0.04 1.68 1.95 3hrhA1 LYS 94 HE2 0.14 -0.02 -0.19 -0.04 2.99 2.88 3hrhA1 LYS 94 HE3 0.11 -0.04 -0.05 -0.04 2.99 2.96 3hrhA1 TRP 95 H 0.43 0.41 -0.19 -0.55 7.97 8.08 3hrhA1 TRP 95 HA 0.20 0.05 0.35 -0.75 4.62 4.47 3hrhA1 TRP 95 HB2 0.07 0.08 -0.21 -0.04 3.23 3.13 3hrhA1 TRP 95 HB3 0.26 0.10 -0.16 -0.04 3.23 3.39 3hrhA1 TRP 95 HD1 -0.34 0.02 -0.02 -0.04 7.22 6.85 3hrhA1 TRP 95 HE1 -0.07 -0.01 -0.05 -0.04 10.20 10.03 3hrhA1 TRP 95 HE3 0.38 0.01 -0.06 -0.04 7.59 7.88 3hrhA1 TRP 95 HZ2 -0.11 -0.03 -0.17 -0.04 7.44 7.09 3hrhA1 TRP 95 HZ3 0.20 0.02 -0.12 -0.04 7.13 7.19 3hrhA1 TRP 95 HH2 -0.09 0.21 -0.19 -0.04 7.19 7.08 3hrhA1 GLU 96 H 0.32 0.08 -0.57 -0.55 8.60 7.89 3hrhA1 GLU 96 HA 0.24 0.22 0.43 -0.75 4.29 4.42 3hrhA1 GLU 96 HB2 0.24 0.11 0.09 -0.04 2.09 2.49 3hrhA1 GLU 96 HB3 0.20 -0.11 -0.02 -0.04 1.99 2.02 3hrhA1 GLU 96 HG2 0.14 -0.01 -0.31 -0.04 2.34 2.11 3hrhA1 GLU 96 HG3 0.13 0.07 -0.02 -0.04 2.34 2.48 3hrhA1 THR 97 H 0.17 0.07 -0.33 -0.55 8.28 7.63 3hrhA1 THR 97 HA 0.07 0.14 0.34 -0.75 4.39 4.19 3hrhA1 THR 97 HB 0.10 0.15 0.10 -0.04 4.32 4.63 3hrhA1 THR 97 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.13 3hrhA1 PHE 98 H 0.18 0.42 -0.18 -0.55 8.34 8.21 3hrhA1 PHE 98 HA -0.07 -0.10 0.47 -0.75 4.62 4.16 3hrhA1 PHE 98 HB2 -0.31 -0.01 0.05 -0.04 3.15 2.83 3hrhA1 PHE 98 HB3 -0.21 0.09 0.11 -0.04 3.06 3.00 3hrhA1 PHE 98 HD2 -0.12 -0.01 -0.10 -0.04 7.28 7.00 3hrhA1 PHE 98 HE2 -0.12 0.09 -0.19 -0.04 7.38 7.11 3hrhA1 PHE 98 HZ -0.22 0.05 -0.10 -0.04 7.32 7.01 3hrhA1 LEU 99 H 0.28 0.65 -0.17 -0.55 8.37 8.58 3hrhA1 LEU 99 HA 0.11 0.01 0.44 -0.75 4.35 4.15 3hrhA1 LEU 99 HB2 0.25 0.09 0.10 -0.04 1.64 2.04 3hrhA1 LEU 99 HB3 0.31 0.02 0.00 -0.04 1.64 1.93 3hrhA1 LEU 99 HG 0.73 0.02 0.03 -0.04 1.64 2.38 3hrhA1 LEU 99 HD13 0.23 -0.01 -0.08 -0.04 0.93 1.04 3hrhA1 LEU 99 HD23 0.50 -0.02 -0.07 -0.04 0.89 1.26 3hrhA1 THR 100 H -0.02 0.30 -0.30 -0.55 8.28 7.72 3hrhA1 THR 100 HA -0.13 0.27 0.97 -0.75 4.39 4.74 3hrhA1 THR 100 HB -0.56 -0.01 0.09 -0.04 4.32 3.80 3hrhA1 THR 100 HG23 -0.72 0.00 -0.08 -0.04 1.22 0.38 3hrhA1 ARG 101 H -0.06 0.24 -0.10 -0.55 8.46 7.98 3hrhA1 ARG 101 HA -0.03 0.25 1.03 -0.75 4.34 4.84 3hrhA1 ARG 101 HB2 0.00 0.19 0.23 -0.04 1.90 2.28 3hrhA1 ARG 101 HB3 0.00 -0.08 0.02 -0.04 1.80 1.70 3hrhA1 ARG 101 HG2 0.04 -0.07 -0.01 -0.04 1.67 1.59 3hrhA1 ARG 101 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 3hrhA1 ARG 101 HD2 0.01 0.44 -0.58 -0.04 3.22 3.05 3hrhA1 ARG 101 HD3 0.00 -0.08 -0.33 -0.04 3.22 2.76 3hrhA1 GLU 102 H -0.09 0.23 0.23 -0.55 8.60 8.43 3hrhA1 GLU 102 HA -0.05 0.05 0.48 -0.75 4.29 4.02 3hrhA1 GLU 102 HB2 -0.24 0.00 0.24 -0.04 2.09 2.05 3hrhA1 GLU 102 HB3 -0.05 0.10 0.14 -0.04 1.99 2.13 3hrhA1 GLU 102 HG2 0.01 0.02 0.06 -0.04 2.34 2.38 3hrhA1 GLU 102 HG3 -0.01 0.10 0.06 -0.04 2.34 2.45 3hrhA1 MET 103 H -0.66 0.74 0.16 -0.55 8.47 8.16 3hrhA1 MET 103 HA -0.33 -0.00 0.42 -0.75 4.52 3.85 3hrhA1 MET 103 HB2 -1.56 -0.08 0.00 -0.04 2.15 0.47 3hrhA1 MET 103 HB3 -0.41 0.17 0.05 -0.04 2.03 1.80 3hrhA1 MET 103 HG2 -0.15 0.03 -0.30 -0.04 2.63 2.17 3hrhA1 MET 103 HG3 -0.21 -0.07 -0.05 -0.04 2.56 2.19 3hrhA1 MET 103 HE3 -0.17 0.03 -0.11 -0.04 2.10 1.81 3hrhA1 PRO 104 HA 0.02 0.07 0.34 -0.51 4.44 4.36 3hrhA1 PRO 104 HB2 -0.03 0.07 -0.12 -0.04 2.28 2.16 3hrhA1 PRO 104 HB3 0.01 0.10 0.02 -0.04 2.02 2.11 3hrhA1 PRO 104 HG2 -0.03 0.11 -0.24 -0.04 2.03 1.83 3hrhA1 PRO 104 HG3 0.14 0.08 -0.05 -0.04 2.03 2.16 3hrhA1 PRO 104 HD2 -0.10 0.03 -0.72 -0.04 3.68 2.85 3hrhA1 PRO 104 HD3 -0.15 0.12 -0.10 -0.04 3.65 3.48 3hrhA1 ALA 105 H -0.02 0.40 -0.36 -0.55 8.40 7.87 3hrhA1 ALA 105 HA -0.02 0.06 0.47 -0.75 4.34 4.10 3hrhA1 ALA 105 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 3hrhA1 TRP 106 H 0.15 0.52 -0.08 -0.55 7.97 8.02 3hrhA1 TRP 106 HA -0.08 0.01 0.47 -0.75 4.62 4.27 3hrhA1 TRP 106 HB2 -0.10 0.07 0.15 -0.04 3.23 3.32 3hrhA1 TRP 106 HB3 -0.13 0.07 0.12 -0.04 3.23 3.25 3hrhA1 TRP 106 HD1 -0.05 -0.02 0.05 -0.04 7.22 7.17 3hrhA1 TRP 106 HE1 -0.03 -0.01 0.04 -0.04 10.20 10.16 3hrhA1 TRP 106 HE3 -0.16 0.10 -0.45 -0.04 7.59 7.04 3hrhA1 TRP 106 HZ2 -0.04 0.00 -0.01 -0.04 7.44 7.36 3hrhA1 TRP 106 HZ3 -0.19 0.01 -0.16 -0.04 7.13 6.76 3hrhA1 TRP 106 HH2 -0.06 -0.01 -0.08 -0.04 7.19 6.99 3hrhA1 LEU 107 H 0.14 0.66 -0.17 -0.55 8.37 8.46 3hrhA1 LEU 107 HA 0.00 -0.03 0.38 -0.75 4.35 3.95 3hrhA1 LEU 107 HB2 -0.01 0.14 0.06 -0.04 1.64 1.79 3hrhA1 LEU 107 HB3 -0.10 -0.03 -0.11 -0.04 1.64 1.36 3hrhA1 LEU 107 HG 0.09 0.05 -0.03 -0.04 1.64 1.71 3hrhA1 LEU 107 HD13 -0.11 -0.02 -0.21 -0.04 0.93 0.55 3hrhA1 LEU 107 HD23 -0.20 -0.03 -0.11 -0.04 0.89 0.51 3hrhA1 GLN 108 H -0.05 0.48 -0.28 -0.55 8.47 8.06 3hrhA1 GLN 108 HA -0.08 0.15 0.51 -0.75 4.36 4.19 3hrhA1 GLN 108 HB2 -0.04 0.15 0.18 -0.04 2.15 2.41 3hrhA1 GLN 108 HB3 -0.06 0.01 0.21 -0.04 2.02 2.14 3hrhA1 GLN 108 HG2 -0.07 -0.06 -0.29 -0.04 2.40 1.93 3hrhA1 GLN 108 HG3 -0.05 0.01 -0.02 -0.04 2.39 2.28 3hrhA1 GLN 108 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 3hrhA1 GLN 108 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 3hrhA1 ALA 109 H -0.17 0.44 -0.09 -0.55 8.40 8.04 3hrhA1 ALA 109 HA -0.15 0.06 0.47 -0.75 4.34 3.96 3hrhA1 ALA 109 HB3 -0.21 -0.00 0.11 -0.04 1.41 1.26 3hrhA1 ASN 110 H -0.51 0.44 -0.17 -0.55 8.53 7.75 3hrhA1 ASN 110 HA -0.37 0.18 0.91 -0.75 4.76 4.72 3hrhA1 ASN 110 HB2 -1.62 0.15 0.07 -0.04 2.88 1.45 3hrhA1 ASN 110 HB3 -0.84 -0.07 0.06 -0.04 2.79 1.90 3hrhA1 ASN 110 HD21 -1.02 -0.08 0.01 -0.04 7.03 5.89 3hrhA1 ASN 110 HD22 -2.08 0.31 0.14 -0.04 7.74 6.06 3hrhA1 LYS 111 H -0.28 0.46 -0.05 -0.55 8.42 7.99 3hrhA1 LYS 111 HA -0.12 0.16 0.89 -0.75 4.32 4.50 3hrhA1 LYS 111 HB2 -0.34 0.10 0.05 -0.04 1.87 1.63 3hrhA1 LYS 111 HB3 -0.25 -0.07 0.10 -0.04 1.79 1.53 3hrhA1 LYS 111 HG2 -0.29 -0.07 -0.38 -0.04 1.46 0.68 3hrhA1 LYS 111 HG3 -0.48 -0.07 -0.11 -0.04 1.46 0.75 3hrhA1 LYS 111 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.59 3hrhA1 LYS 111 HD3 -0.09 0.28 0.06 -0.04 1.68 1.89 3hrhA1 LYS 111 HE2 -0.07 -0.00 -0.14 -0.04 2.99 2.75 3hrhA1 LYS 111 HE3 0.15 -0.09 -0.09 -0.04 2.99 2.91 3hrhA1 GLY 112 H -0.14 0.23 -0.06 -0.55 8.43 7.91 3hrhA1 GLY 112 HA2 -0.07 0.14 0.36 -0.51 4.01 3.92 3hrhA1 GLY 112 HA3 -0.05 -0.05 0.35 -0.51 4.01 3.75 3hrhA1 VAL 113 H -0.08 0.22 -0.28 -0.55 8.24 7.56 3hrhA1 VAL 113 HA 0.01 0.18 0.78 -0.75 4.13 4.35 3hrhA1 VAL 113 HB -0.04 -0.13 -0.23 -0.04 2.12 1.68 3hrhA1 VAL 113 HG13 0.09 0.05 -0.20 -0.04 0.97 0.87 3hrhA1 VAL 113 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.74 3hrhA1 SER 114 H -0.01 0.74 0.34 -0.55 8.46 8.98 3hrhA1 SER 114 HA -0.01 0.05 0.60 -0.75 4.49 4.37 3hrhA1 SER 114 HB2 -0.04 -0.07 0.11 -0.04 3.95 3.91 3hrhA1 SER 114 HB3 0.06 0.16 0.15 -0.04 3.93 4.26 3hrhA1 PRO 115 HA -0.00 0.06 0.44 -0.51 4.44 4.43 3hrhA1 PRO 115 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 3hrhA1 PRO 115 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 3hrhA1 PRO 115 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 3hrhA1 PRO 115 HG3 -0.02 0.15 0.03 -0.04 2.03 2.15 3hrhA1 PRO 115 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 3hrhA1 PRO 115 HD3 -0.01 0.21 0.32 -0.04 3.65 4.13 3hrhA1 THR 116 H 0.02 0.05 -0.30 -0.55 8.28 7.51 3hrhA1 THR 116 HA -0.10 0.19 1.04 -0.75 4.39 4.77 3hrhA1 THR 116 HB -0.02 0.18 0.10 -0.04 4.32 4.55 3hrhA1 THR 116 HG23 -0.02 -0.05 -0.22 -0.04 1.22 0.89 3hrhA1 GLY 117 H -0.06 0.61 0.32 -0.55 8.43 8.75 3hrhA1 GLY 117 HA2 -0.09 0.04 0.38 -0.51 4.01 3.82 3hrhA1 GLY 117 HA3 -0.21 0.01 0.50 -0.51 4.01 3.79 3hrhA1 ASN 118 H -0.10 0.58 0.10 -0.55 8.53 8.57 3hrhA1 ASN 118 HA 0.07 0.12 0.97 -0.75 4.76 5.16 3hrhA1 ASN 118 HB2 -0.22 0.12 0.05 -0.04 2.88 2.79 3hrhA1 ASN 118 HB3 0.20 0.03 0.22 -0.04 2.79 3.20 3hrhA1 ASN 118 HD21 0.06 0.44 -0.09 -0.04 7.03 7.40 3hrhA1 ASN 118 HD22 -0.20 0.04 -0.16 -0.04 7.74 7.39 3hrhA1 ALA 119 H 0.15 0.58 0.41 -0.55 8.40 8.99 3hrhA1 ALA 119 HA 0.21 0.37 1.09 -0.75 4.34 5.26 3hrhA1 ALA 119 HB3 -0.09 -0.03 -0.06 -0.04 1.41 1.20 3hrhA1 ALA 120 H 0.04 0.70 0.31 -0.55 8.40 8.90 3hrhA1 ALA 120 HA -0.22 0.15 1.02 -0.75 4.34 4.55 3hrhA1 ALA 120 HB3 -0.81 0.01 0.12 -0.04 1.41 0.68 3hrhA1 VAL 121 H -0.13 0.80 0.30 -0.55 8.24 8.66 3hrhA1 VAL 121 HA -0.07 0.16 1.09 -0.75 4.13 4.56 3hrhA1 VAL 121 HB -0.33 0.00 0.07 -0.04 2.12 1.82 3hrhA1 VAL 121 HG13 -0.16 -0.03 -0.19 -0.04 0.97 0.56 3hrhA1 VAL 121 HG23 -0.19 0.01 -0.25 -0.04 0.95 0.48 3hrhA1 GLY 122 H -0.05 0.72 0.32 -0.55 8.43 8.87 3hrhA1 GLY 122 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 3hrhA1 GLY 122 HA3 -0.09 0.14 0.01 -0.51 4.01 3.56 3hrhA1 LEU 123 H -0.21 0.26 -0.04 -0.55 8.37 7.84 3hrhA1 LEU 123 HA -0.52 0.32 0.83 -0.75 4.35 4.23 3hrhA1 LEU 123 HB2 -2.22 0.03 0.03 -0.04 1.64 -0.56 3hrhA1 LEU 123 HB3 -0.71 0.08 -0.20 -0.04 1.64 0.77 3hrhA1 LEU 123 HG -1.81 -0.00 -0.15 -0.04 1.64 -0.36 3hrhA1 LEU 123 HD13 -0.24 -0.03 -0.12 -0.04 0.93 0.50 3hrhA1 LEU 123 HD23 -1.82 -0.06 -0.30 -0.04 0.89 -1.33 3hrhA1 SER 124 H -0.67 0.65 0.10 -0.55 8.46 7.99 3hrhA1 SER 124 HA -0.15 0.40 0.39 -0.75 4.49 4.39 3hrhA1 SER 124 HB2 -0.64 0.06 -0.02 -0.04 3.95 3.30 3hrhA1 SER 124 HB3 -0.35 -0.08 0.05 -0.04 3.93 3.50 3hrhA1 MET 125 H -0.04 -0.04 0.29 -0.55 8.47 8.14 3hrhA1 MET 125 HA 0.09 0.08 0.44 -0.75 4.52 4.38 3hrhA1 MET 125 HB2 -0.32 -0.02 0.18 -0.04 2.15 1.95 3hrhA1 MET 125 HB3 -0.26 -0.09 0.14 -0.04 2.03 1.77 3hrhA1 MET 125 HG2 -0.58 0.09 -0.41 -0.04 2.63 1.69 3hrhA1 MET 125 HG3 -2.08 0.08 -0.01 -0.04 2.56 0.50 3hrhA1 MET 125 HE3 -0.52 0.09 -0.14 -0.04 2.10 1.48 3hrhA1 SER 126 H -0.13 0.35 -0.05 -0.55 8.46 8.09 3hrhA1 SER 126 HA 0.06 0.13 0.49 -0.75 4.49 4.42 3hrhA1 SER 126 HB2 -0.05 0.02 0.06 -0.04 3.95 3.93 3hrhA1 SER 126 HB3 0.22 0.07 0.03 -0.04 3.93 4.21 3hrhA1 GLY 127 H -0.13 0.44 -0.95 -0.55 8.43 7.25 3hrhA1 GLY 127 HA2 -0.12 0.12 0.04 -0.51 4.01 3.54 3hrhA1 GLY 127 HA3 -0.16 0.01 -0.04 -0.51 4.01 3.31 3hrhA1 GLY 128 H 0.02 0.23 -0.24 -0.55 8.43 7.89 3hrhA1 GLY 128 HA2 -0.06 0.08 0.41 -0.51 4.01 3.93 3hrhA1 GLY 128 HA3 0.05 0.14 0.21 -0.51 4.01 3.90 3hrhA1 SER 129 H 0.09 0.02 -0.38 -0.55 8.46 7.64 3hrhA1 SER 129 HA 0.16 0.09 0.28 -0.75 4.49 4.27 3hrhA1 SER 129 HB2 0.05 0.06 0.08 -0.04 3.95 4.10 3hrhA1 SER 129 HB3 0.14 0.07 -0.06 -0.04 3.93 4.03 3hrhA1 ALA 130 H -0.05 0.46 -0.28 -0.55 8.40 7.98 3hrhA1 ALA 130 HA -0.21 0.04 0.30 -0.75 4.34 3.71 3hrhA1 ALA 130 HB3 -0.12 0.05 -0.06 -0.04 1.41 1.24 3hrhA1 LEU 131 H -0.05 0.23 -0.31 -0.55 8.37 7.70 3hrhA1 LEU 131 HA -0.02 0.07 0.28 -0.75 4.35 3.93 3hrhA1 LEU 131 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 3hrhA1 LEU 131 HB3 0.02 0.01 -0.08 -0.04 1.64 1.56 3hrhA1 LEU 131 HG -0.11 0.11 -0.05 -0.04 1.64 1.54 3hrhA1 LEU 131 HD13 -0.35 -0.03 -0.10 -0.04 0.93 0.41 3hrhA1 LEU 131 HD23 -0.07 -0.00 -0.20 -0.04 0.89 0.58 3hrhA1 ILE 132 H 0.06 0.55 -0.21 -0.55 8.25 8.09 3hrhA1 ILE 132 HA 0.12 0.03 0.33 -0.75 4.18 3.90 3hrhA1 ILE 132 HB 0.15 0.08 0.06 -0.04 1.89 2.14 3hrhA1 ILE 132 HG12 0.09 0.10 -0.09 -0.04 1.49 1.55 3hrhA1 ILE 132 HG13 0.10 0.04 -0.13 -0.04 1.21 1.18 3hrhA1 ILE 132 HG23 0.31 -0.00 -0.14 -0.04 0.93 1.05 3hrhA1 ILE 132 HD13 0.11 -0.01 -0.40 -0.04 0.88 0.54 3hrhA1 LEU 133 H 0.06 0.53 -0.25 -0.55 8.37 8.16 3hrhA1 LEU 133 HA 0.37 -0.03 0.37 -0.75 4.35 4.31 3hrhA1 LEU 133 HB2 -0.26 0.16 0.15 -0.04 1.64 1.65 3hrhA1 LEU 133 HB3 -0.15 -0.01 -0.05 -0.04 1.64 1.38 3hrhA1 LEU 133 HG 0.03 0.18 0.01 -0.04 1.64 1.83 3hrhA1 LEU 133 HD13 -0.25 -0.04 -0.10 -0.04 0.93 0.50 3hrhA1 LEU 133 HD23 0.14 -0.02 -0.04 -0.04 0.89 0.93 3hrhA1 ALA 134 H 0.03 0.44 -0.20 -0.55 8.40 8.12 3hrhA1 ALA 134 HA 0.24 0.13 0.28 -0.75 4.34 4.23 3hrhA1 ALA 134 HB3 0.05 0.02 -0.04 -0.04 1.41 1.39 3hrhA1 ALA 135 H 0.06 0.36 -0.38 -0.55 8.40 7.90 3hrhA1 ALA 135 HA -0.07 0.01 0.28 -0.75 4.34 3.81 3hrhA1 ALA 135 HB3 -0.19 0.01 0.05 -0.04 1.41 1.24 3hrhA1 TYR 136 H 0.16 0.44 -0.15 -0.55 8.29 8.19 3hrhA1 TYR 136 HA -0.13 0.15 0.83 -0.75 4.56 4.65 3hrhA1 TYR 136 HB2 -0.08 0.05 0.04 -0.04 3.06 3.03 3hrhA1 TYR 136 HB3 -0.51 -0.08 0.08 -0.04 2.98 2.43 3hrhA1 TYR 136 HD2 -0.03 0.09 0.02 -0.04 7.15 7.19 3hrhA1 TYR 136 HE2 -0.02 0.03 0.01 -0.04 6.85 6.83 3hrhA1 TYR 137 H 0.26 0.46 -0.28 -0.55 8.29 8.18 3hrhA1 TYR 137 HA 0.09 0.10 0.81 -0.75 4.56 4.80 3hrhA1 TYR 137 HB2 0.25 0.13 0.15 -0.04 3.06 3.55 3hrhA1 TYR 137 HB3 0.04 -0.12 0.18 -0.04 2.98 3.04 3hrhA1 TYR 137 HD2 0.15 0.09 0.02 -0.04 7.15 7.37 3hrhA1 TYR 137 HE2 0.10 -0.05 -0.06 -0.04 6.85 6.80 3hrhA1 PRO 138 HA 0.10 0.25 0.34 -0.51 4.44 4.62 3hrhA1 PRO 138 HB2 0.03 0.02 -0.03 -0.04 2.28 2.26 3hrhA1 PRO 138 HB3 0.03 0.13 0.09 -0.04 2.02 2.23 3hrhA1 PRO 138 HG2 0.02 -0.12 0.02 -0.04 2.03 1.91 3hrhA1 PRO 138 HG3 0.00 0.05 0.01 -0.04 2.03 2.05 3hrhA1 PRO 138 HD2 0.01 0.12 -0.24 -0.04 3.68 3.52 3hrhA1 PRO 138 HD3 0.00 0.30 -0.32 -0.04 3.65 3.59 3hrhA1 GLN 139 H 0.05 0.07 -0.26 -0.55 8.47 7.79 3hrhA1 GLN 139 HA 0.01 0.13 0.46 -0.75 4.36 4.20 3hrhA1 GLN 139 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 3hrhA1 GLN 139 HB3 0.00 0.01 -0.05 -0.04 2.02 1.94 3hrhA1 GLN 139 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 3hrhA1 GLN 139 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 3hrhA1 GLN 139 HE21 0.01 0.05 -0.07 -0.04 6.97 6.92 3hrhA1 GLN 139 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 3hrhA1 GLN 140 H -0.01 0.13 -0.17 -0.55 8.47 7.88 3hrhA1 GLN 140 HA -0.22 0.06 0.82 -0.75 4.36 4.27 3hrhA1 GLN 140 HB2 -0.24 0.01 0.18 -0.04 2.15 2.05 3hrhA1 GLN 140 HB3 -0.27 0.02 0.16 -0.04 2.02 1.89 3hrhA1 GLN 140 HG2 -2.77 -0.03 -0.34 -0.04 2.40 -0.78 3hrhA1 GLN 140 HG3 -0.86 0.07 0.08 -0.04 2.39 1.63 3hrhA1 GLN 140 HE21 -0.10 0.19 0.15 -0.04 6.97 7.17 3hrhA1 GLN 140 HE22 -0.37 -0.04 0.02 -0.04 7.69 7.25 3hrhA1 PHE 141 H 0.04 0.52 -0.15 -0.55 8.34 8.20 3hrhA1 PHE 141 HA -0.03 0.38 0.99 -0.75 4.62 5.21 3hrhA1 PHE 141 HB2 0.02 0.01 -0.03 -0.04 3.15 3.11 3hrhA1 PHE 141 HB3 -0.01 0.02 0.03 -0.04 3.06 3.06 3hrhA1 PHE 141 HD2 -0.10 0.08 -0.36 -0.04 7.28 6.86 3hrhA1 PHE 141 HE2 -0.82 -0.04 -0.16 -0.04 7.38 6.31 3hrhA1 PHE 141 HZ -0.80 -0.01 -0.09 -0.04 7.32 6.38 3hrhA1 PRO 142 HA 0.08 0.11 0.61 -0.51 4.44 4.73 3hrhA1 PRO 142 HB2 0.07 -0.02 0.10 -0.04 2.28 2.38 3hrhA1 PRO 142 HB3 0.04 0.04 0.15 -0.04 2.02 2.20 3hrhA1 PRO 142 HG2 0.08 0.03 -0.09 -0.04 2.03 2.01 3hrhA1 PRO 142 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.02 3hrhA1 PRO 142 HD2 0.04 0.29 0.13 -0.04 3.68 4.10 3hrhA1 PRO 142 HD3 0.00 0.10 -0.11 -0.04 3.65 3.60 3hrhA1 TYR 143 H 0.23 0.27 -0.34 -0.55 8.29 7.90 3hrhA1 TYR 143 HA 0.05 0.33 1.00 -0.75 4.56 5.18 3hrhA1 TYR 143 HB2 0.04 0.04 -0.17 -0.04 3.06 2.93 3hrhA1 TYR 143 HB3 0.04 -0.05 0.02 -0.04 2.98 2.94 3hrhA1 TYR 143 HD2 0.03 -0.03 -0.33 -0.04 7.15 6.78 3hrhA1 TYR 143 HE2 0.03 -0.06 -0.27 -0.04 6.85 6.51 3hrhA1 ALA 144 H -0.30 0.72 0.32 -0.55 8.40 8.59 3hrhA1 ALA 144 HA 0.05 0.18 0.93 -0.75 4.34 4.74 3hrhA1 ALA 144 HB3 -0.05 -0.01 -0.17 -0.04 1.41 1.13 3hrhA1 ALA 145 H 0.01 0.83 0.44 -0.55 8.40 9.13 3hrhA1 ALA 145 HA 0.09 0.17 1.11 -0.75 4.34 4.96 3hrhA1 ALA 145 HB3 0.08 -0.02 0.04 -0.04 1.41 1.46 3hrhA1 SER 146 H 0.06 0.69 0.35 -0.55 8.46 9.02 3hrhA1 SER 146 HA -0.06 0.15 1.01 -0.75 4.49 4.84 3hrhA1 SER 146 HB2 -0.12 0.17 -0.03 -0.04 3.95 3.93 3hrhA1 SER 146 HB3 -0.11 -0.02 0.16 -0.04 3.93 3.91 3hrhA1 LEU 147 H -0.10 0.71 0.27 -0.55 8.37 8.71 3hrhA1 LEU 147 HA 0.29 0.18 1.01 -0.75 4.35 5.07 3hrhA1 LEU 147 HB2 -0.38 -0.12 0.19 -0.04 1.64 1.30 3hrhA1 LEU 147 HB3 0.24 -0.04 0.02 -0.04 1.64 1.82 3hrhA1 LEU 147 HG 0.06 0.14 -0.14 -0.04 1.64 1.66 3hrhA1 LEU 147 HD13 0.27 -0.02 -0.09 -0.04 0.93 1.05 3hrhA1 LEU 147 HD23 0.20 0.03 -0.22 -0.04 0.89 0.86 3hrhA1 SER 148 H 0.21 0.83 0.27 -0.55 8.46 9.23 3hrhA1 SER 148 HA 0.02 0.14 0.42 -0.75 4.49 4.32 3hrhA1 SER 148 HB2 0.12 -0.04 0.08 -0.04 3.95 4.07 3hrhA1 SER 148 HB3 0.32 -0.00 0.18 -0.04 3.93 4.39 3hrhA1 GLY 149 H -0.16 0.14 -0.28 -0.55 8.43 7.58 3hrhA1 GLY 149 HA2 -0.41 0.28 0.52 -0.51 4.01 3.89 3hrhA1 GLY 149 HA3 -0.23 -0.05 0.06 -0.51 4.01 3.28 3hrhA1 PHE 150 H -0.09 0.22 0.01 -0.55 8.34 7.93 3hrhA1 PHE 150 HA -0.39 0.13 0.72 -0.75 4.62 4.33 3hrhA1 PHE 150 HB2 -0.11 0.04 0.20 -0.04 3.15 3.25 3hrhA1 PHE 150 HB3 -0.69 -0.00 0.04 -0.04 3.06 2.37 3hrhA1 PHE 150 HD2 -0.25 0.03 -0.07 -0.04 7.28 6.95 3hrhA1 PHE 150 HE2 0.11 -0.08 -0.10 -0.04 7.38 7.27 3hrhA1 PHE 150 HZ -0.06 -0.04 -0.03 -0.04 7.32 7.15 3hrhA1 LEU 151 H -0.20 0.25 -0.14 -0.55 8.37 7.73 3hrhA1 LEU 151 HA -0.08 0.20 0.59 -0.75 4.35 4.31 3hrhA1 LEU 151 HB2 -0.09 0.07 -0.08 -0.04 1.64 1.50 3hrhA1 LEU 151 HB3 -0.27 0.03 0.07 -0.04 1.64 1.43 3hrhA1 LEU 151 HG -0.24 0.04 -0.27 -0.04 1.64 1.13 3hrhA1 LEU 151 HD13 -0.75 0.03 -0.11 -0.04 0.93 0.07 3hrhA1 LEU 151 HD23 -0.24 -0.02 -0.40 -0.04 0.89 0.18 3hrhA1 ASN 152 H -0.25 0.11 -0.45 -0.55 8.53 7.40 3hrhA1 ASN 152 HA 0.06 0.08 0.62 -0.75 4.76 4.76 3hrhA1 ASN 152 HB2 0.05 0.05 -0.25 -0.04 2.88 2.69 3hrhA1 ASN 152 HB3 0.03 -0.01 0.11 -0.04 2.79 2.88 3hrhA1 ASN 152 HD21 0.11 0.04 -0.01 -0.04 7.03 7.14 3hrhA1 ASN 152 HD22 0.13 0.01 -0.01 -0.04 7.74 7.83 3hrhA1 PRO 153 HA 0.18 -0.00 0.33 -0.51 4.44 4.44 3hrhA1 PRO 153 HB2 0.43 0.08 -0.07 -0.04 2.28 2.68 3hrhA1 PRO 153 HB3 0.22 0.01 0.09 -0.04 2.02 2.30 3hrhA1 PRO 153 HG2 0.09 0.09 -0.03 -0.04 2.03 2.14 3hrhA1 PRO 153 HG3 0.08 0.27 0.07 -0.04 2.03 2.41 3hrhA1 PRO 153 HD2 0.05 0.03 -0.09 -0.04 3.68 3.62 3hrhA1 PRO 153 HD3 0.01 0.33 0.12 -0.04 3.65 4.07 3hrhA1 SER 154 H 0.19 0.06 -0.34 -0.55 8.46 7.83 3hrhA1 SER 154 HA 0.21 0.15 0.55 -0.75 4.49 4.64 3hrhA1 SER 154 HB2 0.14 0.06 -0.04 -0.04 3.95 4.07 3hrhA1 SER 154 HB3 0.24 0.12 -0.33 -0.04 3.93 3.92 3hrhA1 GLU 155 H 0.23 0.31 -0.24 -0.55 8.60 8.36 3hrhA1 GLU 155 HA 0.13 0.12 0.64 -0.75 4.29 4.43 3hrhA1 GLU 155 HB2 0.17 -0.04 0.06 -0.04 2.09 2.24 3hrhA1 GLU 155 HB3 0.33 0.02 0.07 -0.04 1.99 2.36 3hrhA1 GLU 155 HG2 0.11 0.01 0.06 -0.04 2.34 2.47 3hrhA1 GLU 155 HG3 0.12 0.02 -0.00 -0.04 2.34 2.44 3hrhA1 GLY 156 H 0.11 0.15 0.16 -0.55 8.43 8.29 3hrhA1 GLY 156 HA2 0.13 0.06 0.35 -0.51 4.01 4.04 3hrhA1 GLY 156 HA3 0.09 -0.05 0.38 -0.51 4.01 3.92 3hrhA1 TRP 157 H 0.09 0.12 0.21 -0.55 7.97 7.83 3hrhA1 TRP 157 HA -0.13 0.13 0.63 -0.75 4.62 4.49 3hrhA1 TRP 157 HB2 -0.39 0.03 0.12 -0.04 3.23 2.94 3hrhA1 TRP 157 HB3 -0.25 -0.05 0.07 -0.04 3.23 2.95 3hrhA1 TRP 157 HD1 -0.10 -0.08 -0.18 -0.04 7.22 6.82 3hrhA1 TRP 157 HE1 -0.07 0.03 -0.02 -0.04 10.20 10.10 3hrhA1 TRP 157 HE3 -0.16 -0.03 -0.00 -0.04 7.59 7.36 3hrhA1 TRP 157 HZ2 -0.05 0.02 -0.00 -0.04 7.44 7.36 3hrhA1 TRP 157 HZ3 -0.07 0.00 -0.00 -0.04 7.13 7.02 3hrhA1 TRP 157 HH2 -0.05 0.02 -0.00 -0.04 7.19 7.11 3hrhA1 TRP 158 H 0.02 0.37 -0.03 -0.55 7.97 7.78 3hrhA1 TRP 158 HA 0.11 -0.12 0.33 -0.75 4.62 4.19 3hrhA1 TRP 158 HB2 0.11 0.34 0.01 -0.04 3.23 3.65 3hrhA1 TRP 158 HB3 0.16 -0.07 0.00 -0.04 3.23 3.28 3hrhA1 TRP 158 HD1 0.09 0.19 0.03 -0.04 7.22 7.49 3hrhA1 TRP 158 HE1 0.07 -0.01 -0.04 -0.04 10.20 10.19 3hrhA1 TRP 158 HE3 0.02 -0.05 0.01 -0.04 7.59 7.52 3hrhA1 TRP 158 HZ2 0.10 0.08 -0.08 -0.04 7.44 7.50 3hrhA1 TRP 158 HZ3 -0.16 -0.02 -0.06 -0.04 7.13 6.86 3hrhA1 TRP 158 HH2 0.22 0.00 -0.12 -0.04 7.19 7.26 3hrhA1 PRO 159 HA -0.10 0.05 0.42 -0.51 4.44 4.31 3hrhA1 PRO 159 HB2 -0.40 -0.05 0.02 -0.04 2.28 1.81 3hrhA1 PRO 159 HB3 -1.33 -0.01 0.06 -0.04 2.02 0.70 3hrhA1 PRO 159 HG2 -0.34 0.08 -0.02 -0.04 2.03 1.72 3hrhA1 PRO 159 HG3 -0.40 0.16 0.10 -0.04 2.03 1.85 3hrhA1 PRO 159 HD2 0.01 0.22 -0.41 -0.04 3.68 3.47 3hrhA1 PRO 159 HD3 0.20 0.20 -0.36 -0.04 3.65 3.65 3hrhA1 THR 160 H -0.06 0.35 -0.24 -0.55 8.28 7.78 3hrhA1 THR 160 HA -0.06 0.01 0.46 -0.75 4.39 4.05 3hrhA1 THR 160 HB -0.15 0.15 0.19 -0.04 4.32 4.46 3hrhA1 THR 160 HG23 -0.18 -0.02 -0.07 -0.04 1.22 0.91 3hrhA1 LEU 161 H 0.05 0.56 0.02 -0.55 8.37 8.46 3hrhA1 LEU 161 HA 0.04 0.01 0.42 -0.75 4.35 4.06 3hrhA1 LEU 161 HB2 0.18 0.07 0.07 -0.04 1.64 1.92 3hrhA1 LEU 161 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 3hrhA1 LEU 161 HG -0.01 0.12 -0.14 -0.04 1.64 1.57 3hrhA1 LEU 161 HD13 -0.48 -0.01 -0.06 -0.04 0.93 0.33 3hrhA1 LEU 161 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.89 3hrhA1 ILE 162 H 0.23 0.81 -0.14 -0.55 8.25 8.60 3hrhA1 ILE 162 HA 0.17 -0.03 0.45 -0.75 4.18 4.02 3hrhA1 ILE 162 HB 0.33 0.18 0.14 -0.04 1.89 2.50 3hrhA1 ILE 162 HG12 0.20 -0.10 0.03 -0.04 1.49 1.58 3hrhA1 ILE 162 HG13 0.36 0.01 0.06 -0.04 1.21 1.59 3hrhA1 ILE 162 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 3hrhA1 ILE 162 HD13 0.32 0.02 -0.05 -0.04 0.88 1.13 3hrhA1 GLY 163 H 0.13 0.52 -0.16 -0.55 8.43 8.37 3hrhA1 GLY 163 HA2 0.11 -0.08 0.43 -0.51 4.01 3.96 3hrhA1 GLY 163 HA3 0.08 0.08 0.37 -0.51 4.01 4.03 3hrhA1 LEU 164 H 0.06 0.58 -0.08 -0.55 8.37 8.38 3hrhA1 LEU 164 HA 0.04 0.04 0.49 -0.75 4.35 4.16 3hrhA1 LEU 164 HB2 0.04 0.09 0.18 -0.04 1.64 1.91 3hrhA1 LEU 164 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 3hrhA1 LEU 164 HG -0.01 0.09 0.06 -0.04 1.64 1.73 3hrhA1 LEU 164 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 3hrhA1 LEU 164 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3hrhA1 ALA 165 H 0.09 0.55 -0.12 -0.55 8.40 8.37 3hrhA1 ALA 165 HA 0.08 -0.02 0.42 -0.75 4.34 4.06 3hrhA1 ALA 165 HB3 0.09 0.02 0.14 -0.04 1.41 1.62 3hrhA1 MET 166 H 0.14 0.63 -0.11 -0.55 8.47 8.58 3hrhA1 MET 166 HA 0.17 0.00 0.48 -0.75 4.52 4.42 3hrhA1 MET 166 HB2 0.16 0.05 0.12 -0.04 2.15 2.45 3hrhA1 MET 166 HB3 0.28 -0.06 -0.12 -0.04 2.03 2.09 3hrhA1 MET 166 HG2 0.31 -0.04 0.05 -0.04 2.63 2.91 3hrhA1 MET 166 HG3 0.28 0.12 0.07 -0.04 2.56 2.99 3hrhA1 MET 166 HE3 0.04 -0.00 -0.22 -0.04 2.10 1.88 3hrhA1 ASN 167 H 0.12 0.47 -0.15 -0.55 8.53 8.42 3hrhA1 ASN 167 HA 0.12 -0.01 0.39 -0.75 4.76 4.50 3hrhA1 ASN 167 HB2 0.08 0.06 0.15 -0.04 2.88 3.13 3hrhA1 ASN 167 HB3 0.06 0.05 0.15 -0.04 2.79 3.01 3hrhA1 ASN 167 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 3hrhA1 ASN 167 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 3hrhA1 ASP 168 H 0.08 0.53 -0.16 -0.55 8.40 8.30 3hrhA1 ASP 168 HA 0.05 0.05 0.52 -0.75 4.63 4.50 3hrhA1 ASP 168 HB2 0.06 0.05 0.12 -0.04 2.71 2.90 3hrhA1 ASP 168 HB3 0.05 -0.08 0.09 -0.04 2.70 2.71 3hrhA1 SER 169 H 0.12 0.43 -0.34 -0.55 8.46 8.12 3hrhA1 SER 169 HA 0.09 0.11 0.87 -0.75 4.49 4.80 3hrhA1 SER 169 HB2 0.08 -0.07 0.03 -0.04 3.95 3.95 3hrhA1 SER 169 HB3 0.09 0.06 0.23 -0.04 3.93 4.28 3hrhA1 GLY 170 H 0.09 0.27 -0.10 -0.55 8.43 8.15 3hrhA1 GLY 170 HA2 0.08 -0.01 0.30 -0.51 4.01 3.87 3hrhA1 GLY 170 HA3 0.30 0.13 0.64 -0.51 4.01 4.57 3hrhA1 GLY 171 H 0.09 0.29 -0.29 -0.55 8.43 7.97 3hrhA1 GLY 171 HA2 0.03 0.17 0.39 -0.51 4.01 4.09 3hrhA1 GLY 171 HA3 -0.06 -0.01 0.38 -0.51 4.01 3.81 3hrhA1 TYR 172 H 0.30 0.47 -0.25 -0.55 8.29 8.26 3hrhA1 TYR 172 HA 0.13 0.01 0.56 -0.75 4.56 4.51 3hrhA1 TYR 172 HB2 0.22 0.10 -0.04 -0.04 3.06 3.31 3hrhA1 TYR 172 HB3 0.53 -0.05 -0.08 -0.04 2.98 3.34 3hrhA1 TYR 172 HD2 -0.03 0.06 -0.03 -0.04 7.15 7.10 3hrhA1 TYR 172 HE2 -0.26 -0.09 0.02 -0.04 6.85 6.48 3hrhA1 ASN 173 H 0.43 0.11 0.08 -0.55 8.53 8.60 3hrhA1 ASN 173 HA 0.14 0.22 0.88 -0.75 4.76 5.25 3hrhA1 ASN 173 HB2 0.12 0.20 -0.10 -0.04 2.88 3.05 3hrhA1 ASN 173 HB3 0.19 -0.14 0.18 -0.04 2.79 2.98 3hrhA1 ASN 173 HD21 0.06 0.01 0.02 -0.04 7.03 7.09 3hrhA1 ASN 173 HD22 0.08 0.19 0.09 -0.04 7.74 8.06 3hrhA1 ALA 174 H 0.08 0.29 0.14 -0.55 8.40 8.36 3hrhA1 ALA 174 HA -0.35 0.12 0.36 -0.75 4.34 3.71 3hrhA1 ALA 174 HB3 0.13 0.04 0.05 -0.04 1.41 1.59 3hrhA1 ASN 175 H 0.07 0.08 -0.30 -0.55 8.53 7.83 3hrhA1 ASN 175 HA 0.18 0.21 0.30 -0.75 4.76 4.70 3hrhA1 ASN 175 HB2 0.08 -0.01 0.02 -0.04 2.88 2.93 3hrhA1 ASN 175 HB3 0.09 0.06 -0.06 -0.04 2.79 2.84 3hrhA1 ASN 175 HD21 0.04 0.02 -0.03 -0.04 7.03 7.02 3hrhA1 ASN 175 HD22 0.06 -0.00 -0.00 -0.04 7.74 7.76 3hrhA1 SER 176 H 0.06 0.21 -0.25 -0.55 8.46 7.93 3hrhA1 SER 176 HA 0.17 0.10 0.44 -0.75 4.49 4.45 3hrhA1 SER 176 HB2 0.46 0.08 0.06 -0.04 3.95 4.50 3hrhA1 SER 176 HB3 0.36 0.25 -0.13 -0.04 3.93 4.38 3hrhA1 MET 177 H -0.46 0.11 -0.48 -0.55 8.47 7.09 3hrhA1 MET 177 HA -1.04 0.03 0.68 -0.75 4.52 3.44 3hrhA1 MET 177 HB2 -3.06 -0.02 0.03 -0.04 2.15 -0.94 3hrhA1 MET 177 HB3 -1.28 0.06 0.18 -0.04 2.03 0.95 3hrhA1 MET 177 HG2 -2.55 0.04 -0.30 -0.04 2.63 -0.22 3hrhA1 MET 177 HG3 -2.42 -0.03 -0.12 -0.04 2.56 -0.04 3hrhA1 MET 177 HE3 -2.16 -0.01 -0.09 -0.04 2.10 -0.21 3hrhA1 TRP 178 H -0.32 0.51 0.13 -0.55 7.97 7.73 3hrhA1 TRP 178 HA -0.32 0.21 0.89 -0.75 4.62 4.65 3hrhA1 TRP 178 HB2 -1.40 0.04 -0.04 -0.04 3.23 1.80 3hrhA1 TRP 178 HB3 -1.01 -0.10 -0.01 -0.04 3.23 2.07 3hrhA1 TRP 178 HD1 -0.54 0.20 -0.10 -0.04 7.22 6.73 3hrhA1 TRP 178 HE1 -0.31 -0.03 -0.13 -0.04 10.20 9.69 3hrhA1 TRP 178 HE3 -2.74 -0.01 -0.12 -0.04 7.59 4.68 3hrhA1 TRP 178 HZ2 -0.18 0.02 -0.09 -0.04 7.44 7.15 3hrhA1 TRP 178 HZ3 -0.70 -0.06 -0.08 -0.04 7.13 6.25 3hrhA1 TRP 178 HH2 -0.30 0.00 -0.04 -0.04 7.19 6.81 3hrhA1 GLY 179 H 0.25 0.20 -0.14 -0.55 8.43 8.20 3hrhA1 GLY 179 HA2 0.20 0.14 0.43 -0.51 4.01 4.26 3hrhA1 GLY 179 HA3 0.27 0.04 0.48 -0.51 4.01 4.28 3hrhA1 PRO 180 HA 0.09 0.05 0.43 -0.51 4.44 4.50 3hrhA1 PRO 180 HB2 0.03 -0.09 0.06 -0.04 2.28 2.24 3hrhA1 PRO 180 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 3hrhA1 PRO 180 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 3hrhA1 PRO 180 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 3hrhA1 PRO 180 HD2 0.11 0.10 0.22 -0.04 3.68 4.06 3hrhA1 PRO 180 HD3 0.09 0.15 0.24 -0.04 3.65 4.09 3hrhA1 SER 181 H -0.22 0.10 0.14 -0.55 8.46 7.93 3hrhA1 SER 181 HA -1.49 0.13 0.31 -0.75 4.49 2.69 3hrhA1 SER 181 HB2 -0.46 0.11 0.09 -0.04 3.95 3.64 3hrhA1 SER 181 HB3 -0.54 -0.05 0.12 -0.04 3.93 3.42 3hrhA1 SER 182 H -0.05 -0.09 -0.56 -0.55 8.46 7.21 3hrhA1 SER 182 HA -0.01 0.12 0.48 -0.75 4.49 4.33 3hrhA1 SER 182 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 3hrhA1 SER 182 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.85 3hrhA1 ASP 183 H 0.18 0.43 -0.18 -0.55 8.40 8.28 3hrhA1 ASP 183 HA 0.13 0.04 0.41 -0.75 4.63 4.45 3hrhA1 ASP 183 HB2 0.21 -0.12 0.15 -0.04 2.71 2.91 3hrhA1 ASP 183 HB3 0.46 0.33 0.12 -0.04 2.70 3.56 3hrhA1 PRO 184 HA 0.07 0.07 0.43 -0.51 4.44 4.50 3hrhA1 PRO 184 HB2 0.06 0.02 0.03 -0.04 2.28 2.36 3hrhA1 PRO 184 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 3hrhA1 PRO 184 HG2 0.06 0.04 0.09 -0.04 2.03 2.17 3hrhA1 PRO 184 HG3 0.06 0.08 0.11 -0.04 2.03 2.23 3hrhA1 PRO 184 HD2 0.12 0.08 0.20 -0.04 3.68 4.04 3hrhA1 PRO 184 HD3 0.08 0.14 0.25 -0.04 3.65 4.08 3hrhA1 ALA 185 H 0.10 0.15 -0.29 -0.55 8.40 7.82 3hrhA1 ALA 185 HA -0.27 0.03 0.33 -0.75 4.34 3.67 3hrhA1 ALA 185 HB3 -0.28 0.07 0.05 -0.04 1.41 1.21 3hrhA1 TRP 186 H 0.14 0.46 -0.37 -0.55 7.97 7.65 3hrhA1 TRP 186 HA -0.57 0.02 0.28 -0.75 4.62 3.60 3hrhA1 TRP 186 HB2 -0.04 0.24 0.04 -0.04 3.23 3.43 3hrhA1 TRP 186 HB3 -0.05 -0.12 -0.09 -0.04 3.23 2.94 3hrhA1 TRP 186 HD1 0.07 0.15 -0.09 -0.04 7.22 7.31 3hrhA1 TRP 186 HE1 0.15 0.54 -0.54 -0.04 10.20 10.31 3hrhA1 TRP 186 HE3 0.10 -0.07 -0.32 -0.04 7.59 7.26 3hrhA1 TRP 186 HZ2 0.05 -0.02 -0.15 -0.04 7.44 7.28 3hrhA1 TRP 186 HZ3 0.17 -0.02 -0.09 -0.04 7.13 7.14 3hrhA1 TRP 186 HH2 0.00 -0.06 -0.00 -0.04 7.19 7.09 3hrhA1 LYS 187 H 0.06 0.31 -0.13 -0.55 8.42 8.10 3hrhA1 LYS 187 HA 0.03 -0.02 0.54 -0.75 4.32 4.12 3hrhA1 LYS 187 HB2 0.03 0.10 0.08 -0.04 1.87 2.04 3hrhA1 LYS 187 HB3 0.03 -0.00 0.02 -0.04 1.79 1.80 3hrhA1 LYS 187 HG2 0.07 -0.08 -0.03 -0.04 1.46 1.38 3hrhA1 LYS 187 HG3 0.09 0.07 -0.00 -0.04 1.46 1.57 3hrhA1 LYS 187 HD2 0.04 0.03 -0.00 -0.04 1.69 1.72 3hrhA1 LYS 187 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 3hrhA1 LYS 187 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3hrhA1 LYS 187 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.92 3hrhA1 ARG 188 H -0.13 0.44 -0.16 -0.55 8.46 8.06 3hrhA1 ARG 188 HA 0.03 0.05 0.34 -0.75 4.34 4.00 3hrhA1 ARG 188 HB2 -0.10 0.00 0.01 -0.04 1.90 1.78 3hrhA1 ARG 188 HB3 -0.27 0.09 0.06 -0.04 1.80 1.63 3hrhA1 ARG 188 HG2 -0.06 0.01 0.02 -0.04 1.67 1.60 3hrhA1 ARG 188 HG3 -0.16 -0.05 -0.05 -0.04 1.67 1.37 3hrhA1 ARG 188 HD2 -0.29 -0.01 -0.18 -0.04 3.22 2.70 3hrhA1 ARG 188 HD3 -0.22 0.03 -0.36 -0.04 3.22 2.64 3hrhA1 ASN 189 H -0.47 0.37 -0.45 -0.55 8.53 7.44 3hrhA1 ASN 189 HA -0.10 0.17 0.66 -0.75 4.76 4.75 3hrhA1 ASN 189 HB2 -1.65 0.06 0.01 -0.04 2.88 1.26 3hrhA1 ASN 189 HB3 -0.45 -0.09 0.09 -0.04 2.79 2.30 3hrhA1 ASN 189 HD21 -0.63 -0.08 -0.05 -0.04 7.03 6.23 3hrhA1 ASN 189 HD22 -2.07 0.20 -0.05 -0.04 7.74 5.78 3hrhA1 ASP 190 H -0.07 0.46 -0.62 -0.55 8.40 7.62 3hrhA1 ASP 190 HA 0.01 0.13 0.79 -0.75 4.63 4.80 3hrhA1 ASP 190 HB2 0.02 0.25 0.13 -0.04 2.71 3.08 3hrhA1 ASP 190 HB3 0.03 0.11 0.23 -0.04 2.70 3.03 3hrhA1 PRO 191 HA 0.14 0.12 0.25 -0.51 4.44 4.44 3hrhA1 PRO 191 HB2 0.04 0.03 0.11 -0.04 2.28 2.42 3hrhA1 PRO 191 HB3 0.02 0.04 -0.01 -0.04 2.02 2.04 3hrhA1 PRO 191 HG2 -0.02 -0.11 0.06 -0.04 2.03 1.91 3hrhA1 PRO 191 HG3 0.04 0.17 0.01 -0.04 2.03 2.21 3hrhA1 PRO 191 HD2 0.04 -0.04 0.12 -0.04 3.68 3.77 3hrhA1 PRO 191 HD3 0.04 0.56 0.22 -0.04 3.65 4.43 3hrhA1 MET 192 H 0.18 0.34 -0.07 -0.55 8.47 8.37 3hrhA1 MET 192 HA 0.24 0.05 0.38 -0.75 4.52 4.43 3hrhA1 MET 192 HB2 0.19 0.22 0.22 -0.04 2.15 2.73 3hrhA1 MET 192 HB3 0.11 -0.14 0.12 -0.04 2.03 2.08 3hrhA1 MET 192 HG2 0.09 -0.06 -0.04 -0.04 2.63 2.57 3hrhA1 MET 192 HG3 0.06 0.05 -0.14 -0.04 2.56 2.48 3hrhA1 MET 192 HE3 0.15 -0.01 -0.09 -0.04 2.10 2.11 3hrhA1 VAL 193 H 0.08 0.03 -0.20 -0.55 8.24 7.61 3hrhA1 VAL 193 HA 0.03 0.02 0.42 -0.75 4.13 3.85 3hrhA1 VAL 193 HB 0.04 0.28 0.16 -0.04 2.12 2.56 3hrhA1 VAL 193 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 3hrhA1 VAL 193 HG23 0.05 -0.06 0.05 -0.04 0.95 0.95 3hrhA1 GLN 194 H 0.07 0.42 -0.27 -0.55 8.47 8.14 3hrhA1 GLN 194 HA -0.01 0.11 0.66 -0.75 4.36 4.36 3hrhA1 GLN 194 HB2 0.03 0.01 -0.05 -0.04 2.15 2.10 3hrhA1 GLN 194 HB3 -0.11 -0.08 0.12 -0.04 2.02 1.90 3hrhA1 GLN 194 HG2 0.06 0.15 -0.12 -0.04 2.40 2.45 3hrhA1 GLN 194 HG3 0.08 0.07 -0.06 -0.04 2.39 2.44 3hrhA1 GLN 194 HE21 0.07 -0.11 -0.14 -0.04 6.97 6.74 3hrhA1 GLN 194 HE22 0.06 0.37 0.01 -0.04 7.69 8.08 3hrhA1 ILE 195 H 0.03 0.37 -0.48 -0.55 8.25 7.62 3hrhA1 ILE 195 HA 0.06 -0.02 0.35 -0.75 4.18 3.81 3hrhA1 ILE 195 HB -0.06 0.13 0.09 -0.04 1.89 2.00 3hrhA1 ILE 195 HG12 -0.46 -0.09 -0.00 -0.04 1.49 0.90 3hrhA1 ILE 195 HG13 -0.09 0.19 0.13 -0.04 1.21 1.40 3hrhA1 ILE 195 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 3hrhA1 ILE 195 HD13 -0.52 -0.03 -0.01 -0.04 0.88 0.27 3hrhA1 PRO 196 HA -0.04 0.08 0.43 -0.51 4.44 4.40 3hrhA1 PRO 196 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 3hrhA1 PRO 196 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3hrhA1 PRO 196 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 3hrhA1 PRO 196 HG3 -0.04 0.03 0.05 -0.04 2.03 2.03 3hrhA1 PRO 196 HD2 -0.02 0.25 -0.06 -0.04 3.68 3.81 3hrhA1 PRO 196 HD3 -0.03 0.10 0.04 -0.04 3.65 3.72 3hrhA1 ARG 197 H -0.05 0.37 -0.27 -0.55 8.46 7.96 3hrhA1 ARG 197 HA -0.06 0.02 0.50 -0.75 4.34 4.05 3hrhA1 ARG 197 HB2 -0.15 0.11 0.16 -0.04 1.90 1.98 3hrhA1 ARG 197 HB3 -0.17 0.18 0.08 -0.04 1.80 1.85 3hrhA1 ARG 197 HG2 -0.13 -0.03 0.04 -0.04 1.67 1.51 3hrhA1 ARG 197 HG3 -0.11 -0.08 0.05 -0.04 1.67 1.49 3hrhA1 ARG 197 HD2 -0.44 -0.00 0.01 -0.04 3.22 2.75 3hrhA1 ARG 197 HD3 -0.65 0.13 -0.09 -0.04 3.22 2.57 3hrhA1 LEU 198 H 0.01 0.34 -0.06 -0.55 8.37 8.11 3hrhA1 LEU 198 HA 0.04 0.06 0.33 -0.75 4.35 4.03 3hrhA1 LEU 198 HB2 0.15 0.14 0.13 -0.04 1.64 2.02 3hrhA1 LEU 198 HB3 0.16 -0.02 -0.06 -0.04 1.64 1.68 3hrhA1 LEU 198 HG 0.06 0.06 -0.05 -0.04 1.64 1.67 3hrhA1 LEU 198 HD13 0.24 -0.04 -0.11 -0.04 0.93 0.98 3hrhA1 LEU 198 HD23 0.05 0.04 -0.12 -0.04 0.89 0.81 3hrhA1 VAL 199 H 0.04 0.50 -0.23 -0.55 8.24 8.00 3hrhA1 VAL 199 HA 0.02 -0.02 0.42 -0.75 4.13 3.80 3hrhA1 VAL 199 HB -0.05 0.06 0.13 -0.04 2.12 2.23 3hrhA1 VAL 199 HG13 -0.10 0.06 -0.20 -0.04 0.97 0.69 3hrhA1 VAL 199 HG23 -0.19 0.01 -0.10 -0.04 0.95 0.63 3hrhA1 ALA 200 H -0.02 0.64 -0.01 -0.55 8.40 8.47 3hrhA1 ALA 200 HA -0.02 -0.01 0.42 -0.75 4.34 3.98 3hrhA1 ALA 200 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.50 3hrhA1 ASN 201 H 0.00 0.73 -0.07 -0.55 8.53 8.65 3hrhA1 ASN 201 HA 0.01 0.01 0.48 -0.75 4.76 4.50 3hrhA1 ASN 201 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 3hrhA1 ASN 201 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 3hrhA1 ASN 201 HD21 -0.06 0.16 0.07 -0.04 7.03 7.15 3hrhA1 ASN 201 HD22 -0.01 -0.06 -0.09 -0.04 7.74 7.54 3hrhA1 ASN 202 H 0.02 0.25 -0.79 -0.55 8.53 7.47 3hrhA1 ASN 202 HA 0.04 -0.02 0.35 -0.75 4.76 4.38 3hrhA1 ASN 202 HB2 0.02 0.01 -0.05 -0.04 2.88 2.81 3hrhA1 ASN 202 HB3 0.02 0.16 -0.03 -0.04 2.79 2.91 3hrhA1 ASN 202 HD21 0.03 -0.09 0.06 -0.04 7.03 7.00 3hrhA1 ASN 202 HD22 0.03 0.04 0.07 -0.04 7.74 7.84 3hrhA1 THR 203 H 0.05 0.20 -0.24 -0.55 8.28 7.75 3hrhA1 THR 203 HA 0.03 0.16 0.36 -0.75 4.39 4.19 3hrhA1 THR 203 HB 0.04 -0.14 -0.05 -0.04 4.32 4.12 3hrhA1 THR 203 HG23 0.00 0.01 -0.30 -0.04 1.22 0.89 3hrhA1 ARG 204 H -0.01 0.64 0.40 -0.55 8.46 8.93 3hrhA1 ARG 204 HA -0.06 0.29 0.80 -0.75 4.34 4.62 3hrhA1 ARG 204 HB2 0.04 0.10 0.25 -0.04 1.90 2.24 3hrhA1 ARG 204 HB3 -0.21 -0.15 0.25 -0.04 1.80 1.65 3hrhA1 ARG 204 HG2 0.03 0.03 0.09 -0.04 1.67 1.78 3hrhA1 ARG 204 HG3 0.15 -0.06 0.02 -0.04 1.67 1.75 3hrhA1 ARG 204 HD2 -0.38 -0.13 -0.26 -0.04 3.22 2.41 3hrhA1 ARG 204 HD3 -0.13 0.22 0.05 -0.04 3.22 3.31 3hrhA1 ILE 205 H -0.19 0.47 0.35 -0.55 8.25 8.34 3hrhA1 ILE 205 HA -0.32 0.42 1.29 -0.75 4.18 4.82 3hrhA1 ILE 205 HB -0.21 -0.11 -0.04 -0.04 1.89 1.49 3hrhA1 ILE 205 HG12 -0.31 0.16 -0.04 -0.04 1.49 1.25 3hrhA1 ILE 205 HG13 -0.57 -0.13 -0.11 -0.04 1.21 0.36 3hrhA1 ILE 205 HG23 -0.09 0.04 -0.31 -0.04 0.93 0.53 3hrhA1 ILE 205 HD13 -0.53 -0.02 -0.15 -0.04 0.88 0.14 3hrhA1 TRP 206 H -0.06 0.56 0.37 -0.55 7.97 8.30 3hrhA1 TRP 206 HA -0.28 0.16 0.94 -0.75 4.62 4.69 3hrhA1 TRP 206 HB2 -0.09 0.08 -0.09 -0.04 3.23 3.09 3hrhA1 TRP 206 HB3 -0.03 -0.08 0.20 -0.04 3.23 3.28 3hrhA1 TRP 206 HD1 0.02 -0.09 -0.37 -0.04 7.22 6.74 3hrhA1 TRP 206 HE1 0.05 -0.08 -0.13 -0.04 10.20 10.01 3hrhA1 TRP 206 HE3 0.09 0.08 -0.09 -0.04 7.59 7.63 3hrhA1 TRP 206 HZ2 0.03 -0.05 -0.12 -0.04 7.44 7.27 3hrhA1 TRP 206 HZ3 0.05 0.02 -0.06 -0.04 7.13 7.10 3hrhA1 TRP 206 HH2 0.03 0.06 -0.25 -0.04 7.19 7.00 3hrhA1 VAL 207 H -0.59 0.79 0.27 -0.55 8.24 8.16 3hrhA1 VAL 207 HA 0.02 0.19 1.15 -0.75 4.13 4.74 3hrhA1 VAL 207 HB -0.29 0.04 0.15 -0.04 2.12 1.98 3hrhA1 VAL 207 HG13 0.16 -0.02 -0.13 -0.04 0.97 0.94 3hrhA1 VAL 207 HG23 -0.19 -0.00 -0.15 -0.04 0.95 0.56 3hrhA1 TYR 208 H 0.27 0.60 0.43 -0.55 8.29 9.04 3hrhA1 TYR 208 HA 0.10 0.33 1.11 -0.75 4.56 5.34 3hrhA1 TYR 208 HB2 0.26 0.02 -0.01 -0.04 3.06 3.29 3hrhA1 TYR 208 HB3 0.30 -0.04 0.09 -0.04 2.98 3.29 3hrhA1 TYR 208 HD2 0.23 -0.09 -0.09 -0.04 7.15 7.16 3hrhA1 TYR 208 HE2 0.19 -0.05 -0.12 -0.04 6.85 6.83 3hrhA1 CYS 209 H -0.52 0.72 0.34 -0.55 8.50 8.48 3hrhA1 CYS 209 HA -0.32 -0.14 0.54 -0.75 4.58 3.92 3hrhA1 CYS 209 HB2 -0.01 0.02 -0.14 -0.04 2.97 2.80 3hrhA1 CYS 209 HB3 -0.15 0.05 0.01 -0.04 2.97 2.84 3hrhA1 GLY 210 H -0.22 -0.03 0.08 -0.55 8.43 7.71 3hrhA1 GLY 210 HA2 -0.17 0.33 0.77 -0.51 4.01 4.44 3hrhA1 GLY 210 HA3 -0.16 -0.13 0.34 -0.51 4.01 3.56 3hrhA1 ASN 211 H -0.08 0.20 -0.01 -0.55 8.53 8.09 3hrhA1 ASN 211 HA -0.10 0.24 0.82 -0.75 4.76 4.96 3hrhA1 ASN 211 HB2 -0.06 -0.01 0.10 -0.04 2.88 2.87 3hrhA1 ASN 211 HB3 -0.05 0.16 -0.00 -0.04 2.79 2.86 3hrhA1 ASN 211 HD21 -0.01 0.14 -0.19 -0.04 7.03 6.93 3hrhA1 ASN 211 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.67 3hrhA1 GLY 212 H -0.11 0.44 -0.07 -0.55 8.43 8.15 3hrhA1 GLY 212 HA2 -0.06 -0.06 0.41 -0.51 4.01 3.79 3hrhA1 GLY 212 HA3 -0.05 0.21 0.80 -0.51 4.01 4.45 3hrhA1 THR 213 H -0.06 0.04 -0.27 -0.55 8.28 7.44 3hrhA1 THR 213 HA -0.01 0.20 0.72 -0.75 4.39 4.54 3hrhA1 THR 213 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 3hrhA1 THR 213 HG23 0.01 0.02 -0.10 -0.04 1.22 1.12 3hrhA1 PRO 214 HA 0.03 -0.10 0.44 -0.51 4.44 4.30 3hrhA1 PRO 214 HB2 0.09 0.08 -0.10 -0.04 2.28 2.30 3hrhA1 PRO 214 HB3 0.04 0.05 -0.16 -0.04 2.02 1.91 3hrhA1 PRO 214 HG2 0.04 0.05 0.02 -0.04 2.03 2.09 3hrhA1 PRO 214 HG3 0.03 -0.02 -0.00 -0.04 2.03 2.00 3hrhA1 PRO 214 HD2 0.01 0.10 0.23 -0.04 3.68 3.97 3hrhA1 PRO 214 HD3 -0.00 0.26 0.16 -0.04 3.65 4.02 3hrhA1 SER 215 H 0.33 0.05 0.15 -0.55 8.46 8.44 3hrhA1 SER 215 HA 0.08 0.32 0.82 -0.75 4.49 4.96 3hrhA1 SER 215 HB2 0.10 0.04 0.18 -0.04 3.95 4.22 3hrhA1 SER 215 HB3 0.17 0.08 0.01 -0.04 3.93 4.15 3hrhA1 ASP 216 H 0.05 0.21 0.14 -0.55 8.40 8.25 3hrhA1 ASP 216 HA 0.02 0.12 0.37 -0.75 4.63 4.39 3hrhA1 ASP 216 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 3hrhA1 ASP 216 HB3 -0.00 0.06 -0.00 -0.04 2.70 2.71 3hrhA1 LEU 217 H -0.02 -0.04 -0.46 -0.55 8.37 7.30 3hrhA1 LEU 217 HA -0.12 0.14 0.38 -0.75 4.35 3.99 3hrhA1 LEU 217 HB2 -0.68 -0.07 -0.07 -0.04 1.64 0.78 3hrhA1 LEU 217 HB3 -0.61 -0.06 -0.07 -0.04 1.64 0.86 3hrhA1 LEU 217 HG -0.14 -0.05 -0.04 -0.04 1.64 1.37 3hrhA1 LEU 217 HD13 -0.35 0.02 -0.13 -0.04 0.93 0.43 3hrhA1 LEU 217 HD23 -0.12 0.03 -0.05 -0.04 0.89 0.71 3hrhA1 GLY 218 H 0.05 0.48 -0.36 -0.55 8.43 8.05 3hrhA1 GLY 218 HA2 0.05 0.08 0.23 -0.51 4.01 3.85 3hrhA1 GLY 218 HA3 0.01 0.14 0.71 -0.51 4.01 4.36 3hrhA1 GLY 219 H 0.04 0.21 0.14 -0.55 8.43 8.27 3hrhA1 GLY 219 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 3hrhA1 GLY 219 HA3 0.12 0.01 0.38 -0.51 4.01 4.01 3hrhA1 ASP 220 H 0.05 0.08 -0.19 -0.55 8.40 7.79 3hrhA1 ASP 220 HA 0.04 0.18 0.66 -0.75 4.63 4.76 3hrhA1 ASP 220 HB2 0.05 0.03 -0.08 -0.04 2.71 2.67 3hrhA1 ASP 220 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 3hrhA1 ASN 221 H 0.04 0.43 0.11 -0.55 8.53 8.55 3hrhA1 ASN 221 HA 0.03 0.18 0.68 -0.75 4.76 4.90 3hrhA1 ASN 221 HB2 0.04 0.03 0.09 -0.04 2.88 3.00 3hrhA1 ASN 221 HB3 0.04 0.11 -0.15 -0.04 2.79 2.74 3hrhA1 ASN 221 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 3hrhA1 ASN 221 HD22 0.05 0.03 -0.20 -0.04 7.74 7.57 3hrhA1 ILE 222 H 0.03 0.21 0.14 -0.55 8.25 8.09 3hrhA1 ILE 222 HA 0.06 0.08 0.39 -0.75 4.18 3.96 3hrhA1 ILE 222 HB 0.02 0.02 0.17 -0.04 1.89 2.06 3hrhA1 ILE 222 HG12 0.04 0.02 0.07 -0.04 1.49 1.58 3hrhA1 ILE 222 HG13 0.03 -0.00 0.09 -0.04 1.21 1.28 3hrhA1 ILE 222 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3hrhA1 ILE 222 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 3hrhA1 PRO 223 HA 0.09 0.09 0.51 -0.51 4.44 4.63 3hrhA1 PRO 223 HB2 0.08 0.01 0.07 -0.04 2.28 2.39 3hrhA1 PRO 223 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 3hrhA1 PRO 223 HG2 0.04 0.09 0.06 -0.04 2.03 2.17 3hrhA1 PRO 223 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3hrhA1 PRO 223 HD2 0.05 0.04 -0.08 -0.04 3.68 3.65 3hrhA1 PRO 223 HD3 0.03 0.09 0.13 -0.04 3.65 3.86 3hrhA1 ALA 224 H 0.08 0.17 -0.15 -0.55 8.40 7.96 3hrhA1 ALA 224 HA 0.14 0.07 0.47 -0.75 4.34 4.26 3hrhA1 ALA 224 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3hrhA1 LYS 225 H 0.07 0.46 -0.10 -0.55 8.42 8.29 3hrhA1 LYS 225 HA -0.00 0.00 0.58 -0.75 4.32 4.15 3hrhA1 LYS 225 HB2 0.07 -0.01 0.15 -0.04 1.87 2.05 3hrhA1 LYS 225 HB3 0.03 0.12 0.10 -0.04 1.79 2.00 3hrhA1 LYS 225 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 3hrhA1 LYS 225 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.40 3hrhA1 LYS 225 HD2 0.01 0.24 0.12 -0.04 1.69 2.02 3hrhA1 LYS 225 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 3hrhA1 LYS 225 HE2 0.03 -0.12 -0.18 -0.04 2.99 2.69 3hrhA1 LYS 225 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.95 3hrhA1 PHE 226 H 0.21 0.64 0.04 -0.55 8.34 8.68 3hrhA1 PHE 226 HA 0.01 0.06 0.43 -0.75 4.62 4.37 3hrhA1 PHE 226 HB2 0.01 0.06 0.17 -0.04 3.15 3.35 3hrhA1 PHE 226 HB3 0.02 0.02 0.23 -0.04 3.06 3.30 3hrhA1 PHE 226 HD2 0.02 0.01 -0.08 -0.04 7.28 7.18 3hrhA1 PHE 226 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 3hrhA1 PHE 226 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 3hrhA1 LEU 227 H 0.21 0.65 0.02 -0.55 8.37 8.70 3hrhA1 LEU 227 HA 0.14 0.02 0.40 -0.75 4.35 4.15 3hrhA1 LEU 227 HB2 0.10 0.18 0.20 -0.04 1.64 2.07 3hrhA1 LEU 227 HB3 -0.14 -0.01 0.10 -0.04 1.64 1.55 3hrhA1 LEU 227 HG -0.10 -0.01 0.00 -0.04 1.64 1.50 3hrhA1 LEU 227 HD13 0.21 -0.00 0.04 -0.04 0.93 1.14 3hrhA1 LEU 227 HD23 -0.16 -0.01 0.03 -0.04 0.89 0.70 3hrhA1 GLU 228 H 0.04 0.34 -0.26 -0.55 8.60 8.17 3hrhA1 GLU 228 HA 0.08 0.01 0.39 -0.75 4.29 4.02 3hrhA1 GLU 228 HB2 0.05 -0.07 0.12 -0.04 2.09 2.14 3hrhA1 GLU 228 HB3 -0.04 0.14 -0.01 -0.04 1.99 2.04 3hrhA1 GLU 228 HG2 -0.10 0.03 -0.41 -0.04 2.34 1.82 3hrhA1 GLU 228 HG3 -0.06 0.28 -0.23 -0.04 2.34 2.28 3hrhA1 GLY 229 H -0.09 0.45 -0.19 -0.55 8.43 8.05 3hrhA1 GLY 229 HA2 -0.10 0.10 0.33 -0.51 4.01 3.83 3hrhA1 GLY 229 HA3 -0.14 0.09 0.26 -0.51 4.01 3.72 3hrhA1 LEU 230 H -0.18 0.44 -0.21 -0.55 8.37 7.88 3hrhA1 LEU 230 HA -0.13 0.07 0.50 -0.75 4.35 4.03 3hrhA1 LEU 230 HB2 -0.44 0.03 0.08 -0.04 1.64 1.27 3hrhA1 LEU 230 HB3 0.03 0.07 0.16 -0.04 1.64 1.86 3hrhA1 LEU 230 HG 0.34 -0.03 -0.25 -0.04 1.64 1.66 3hrhA1 LEU 230 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.77 3hrhA1 LEU 230 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 3hrhA1 THR 231 H 0.09 0.51 -0.06 -0.55 8.28 8.28 3hrhA1 THR 231 HA 0.26 0.02 0.58 -0.75 4.39 4.50 3hrhA1 THR 231 HB 0.28 -0.02 0.06 -0.04 4.32 4.60 3hrhA1 THR 231 HG23 -0.10 0.05 -0.06 -0.04 1.22 1.06 3hrhA1 LEU 232 H -0.05 0.40 -0.38 -0.55 8.37 7.79 3hrhA1 LEU 232 HA -0.20 -0.01 0.37 -0.75 4.35 3.76 3hrhA1 LEU 232 HB2 -0.15 0.32 0.15 -0.04 1.64 1.92 3hrhA1 LEU 232 HB3 -0.12 0.10 0.12 -0.04 1.64 1.69 3hrhA1 LEU 232 HG -0.25 -0.09 -0.31 -0.04 1.64 0.95 3hrhA1 LEU 232 HD13 -0.48 0.01 -0.06 -0.04 0.93 0.35 3hrhA1 LEU 232 HD23 -0.14 0.01 -0.03 -0.04 0.89 0.69 3hrhA1 ARG 233 H -0.04 0.34 -0.37 -0.55 8.46 7.84 3hrhA1 ARG 233 HA -0.08 0.07 0.38 -0.75 4.34 3.95 3hrhA1 ARG 233 HB2 0.06 0.01 0.05 -0.04 1.90 1.98 3hrhA1 ARG 233 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.76 3hrhA1 ARG 233 HG2 -0.06 -0.02 0.07 -0.04 1.67 1.61 3hrhA1 ARG 233 HG3 -0.04 0.18 0.13 -0.04 1.67 1.90 3hrhA1 ARG 233 HD2 -0.07 0.01 0.11 -0.04 3.22 3.23 3hrhA1 ARG 233 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 3hrhA1 THR 234 H 0.06 0.25 -0.24 -0.55 8.28 7.80 3hrhA1 THR 234 HA 0.08 0.06 0.41 -0.75 4.39 4.18 3hrhA1 THR 234 HB -0.05 0.15 0.10 -0.04 4.32 4.48 3hrhA1 THR 234 HG23 -0.04 -0.04 -0.15 -0.04 1.22 0.94 3hrhA1 ASN 235 H -0.09 0.49 -0.18 -0.55 8.53 8.20 3hrhA1 ASN 235 HA 0.06 -0.02 0.39 -0.75 4.76 4.44 3hrhA1 ASN 235 HB2 -0.24 0.12 0.13 -0.04 2.88 2.84 3hrhA1 ASN 235 HB3 -0.07 0.02 -0.12 -0.04 2.79 2.58 3hrhA1 ASN 235 HD21 -0.17 0.14 -0.04 -0.04 7.03 6.92 3hrhA1 ASN 235 HD22 -0.13 0.40 -0.03 -0.04 7.74 7.94 3hrhA1 GLN 236 H -0.23 0.56 -0.21 -0.55 8.47 8.04 3hrhA1 GLN 236 HA -0.15 0.04 0.40 -0.75 4.36 3.90 3hrhA1 GLN 236 HB2 -0.13 0.10 0.14 -0.04 2.15 2.22 3hrhA1 GLN 236 HB3 -0.11 -0.05 0.01 -0.04 2.02 1.84 3hrhA1 GLN 236 HG2 -0.50 -0.03 -0.00 -0.04 2.40 1.83 3hrhA1 GLN 236 HG3 -0.51 0.28 0.05 -0.04 2.39 2.16 3hrhA1 GLN 236 HE21 -0.10 -0.03 -0.04 -0.04 6.97 6.77 3hrhA1 GLN 236 HE22 -0.16 0.02 -0.03 -0.04 7.69 7.48 3hrhA1 THR 237 H -0.00 0.42 -0.20 -0.55 8.28 7.95 3hrhA1 THR 237 HA 0.01 0.03 0.40 -0.75 4.39 4.06 3hrhA1 THR 237 HB 0.07 0.08 0.14 -0.04 4.32 4.57 3hrhA1 THR 237 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 3hrhA1 PHE 238 H 0.21 0.53 -0.20 -0.55 8.34 8.33 3hrhA1 PHE 238 HA 0.05 0.01 0.35 -0.75 4.62 4.28 3hrhA1 PHE 238 HB2 0.04 -0.00 0.07 -0.04 3.15 3.23 3hrhA1 PHE 238 HB3 0.11 0.14 0.11 -0.04 3.06 3.38 3hrhA1 PHE 238 HD2 0.16 0.01 -0.19 -0.04 7.28 7.23 3hrhA1 PHE 238 HE2 -0.00 0.05 -0.31 -0.04 7.38 7.07 3hrhA1 PHE 238 HZ 0.00 0.06 -0.13 -0.04 7.32 7.21 3hrhA1 ARG 239 H 0.22 0.51 -0.24 -0.55 8.46 8.40 3hrhA1 ARG 239 HA -0.45 0.02 0.33 -0.75 4.34 3.49 3hrhA1 ARG 239 HB2 -0.07 0.02 0.08 -0.04 1.90 1.89 3hrhA1 ARG 239 HB3 -0.00 0.14 0.15 -0.04 1.80 2.04 3hrhA1 ARG 239 HG2 -1.59 -0.02 -0.03 -0.04 1.67 -0.01 3hrhA1 ARG 239 HG3 -0.70 -0.02 -0.04 -0.04 1.67 0.86 3hrhA1 ARG 239 HD2 -0.22 0.01 -0.62 -0.04 3.22 2.35 3hrhA1 ARG 239 HD3 -0.24 -0.01 -0.10 -0.04 3.22 2.82 3hrhA1 ASP 240 H -0.04 0.50 -0.13 -0.55 8.40 8.18 3hrhA1 ASP 240 HA -0.08 0.01 0.43 -0.75 4.63 4.24 3hrhA1 ASP 240 HB2 -0.03 0.08 0.18 -0.04 2.71 2.90 3hrhA1 ASP 240 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.59 3hrhA1 THR 241 H -0.06 0.73 -0.04 -0.55 8.28 8.36 3hrhA1 THR 241 HA -0.07 -0.01 0.40 -0.75 4.39 3.95 3hrhA1 THR 241 HB -0.15 0.08 0.12 -0.04 4.32 4.33 3hrhA1 THR 241 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.05 3hrhA1 TYR 242 H -0.12 0.72 -0.14 -0.55 8.29 8.20 3hrhA1 TYR 242 HA -0.21 -0.00 0.33 -0.75 4.56 3.92 3hrhA1 TYR 242 HB2 -0.45 0.00 0.05 -0.04 3.06 2.62 3hrhA1 TYR 242 HB3 -0.17 0.14 0.15 -0.04 2.98 3.06 3hrhA1 TYR 242 HD2 0.02 0.04 -0.11 -0.04 7.15 7.07 3hrhA1 TYR 242 HE2 0.10 0.02 -0.26 -0.04 6.85 6.67 3hrhA1 ALA 243 H -0.05 0.56 -0.10 -0.55 8.40 8.26 3hrhA1 ALA 243 HA -0.20 0.20 0.55 -0.75 4.34 4.13 3hrhA1 ALA 243 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 3hrhA1 ALA 244 H -0.09 0.61 -0.06 -0.55 8.40 8.32 3hrhA1 ALA 244 HA -0.07 -0.01 0.42 -0.75 4.34 3.92 3hrhA1 ALA 244 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.42 3hrhA1 ASP 245 H -0.16 0.33 -0.62 -0.55 8.40 7.40 3hrhA1 ASP 245 HA -0.09 0.10 0.78 -0.75 4.63 4.67 3hrhA1 ASP 245 HB2 -0.16 0.12 0.07 -0.04 2.71 2.70 3hrhA1 ASP 245 HB3 -0.11 -0.07 0.11 -0.04 2.70 2.59 3hrhA1 GLY 246 H -0.16 0.52 -0.29 -0.55 8.43 7.95 3hrhA1 GLY 246 HA2 -0.12 -0.01 0.28 -0.51 4.01 3.65 3hrhA1 GLY 246 HA3 -0.12 0.08 0.62 -0.51 4.01 4.08 3hrhA1 GLY 247 H -0.48 0.47 0.08 -0.55 8.43 7.95 3hrhA1 GLY 247 HA2 -0.46 0.05 0.51 -0.51 4.01 3.60 3hrhA1 GLY 247 HA3 -1.87 0.00 0.21 -0.51 4.01 1.84 3hrhA1 ARG 248 H -0.04 0.14 0.24 -0.55 8.46 8.25 3hrhA1 ARG 248 HA 0.06 0.16 0.84 -0.75 4.34 4.65 3hrhA1 ARG 248 HB2 -0.01 0.06 0.05 -0.04 1.90 1.96 3hrhA1 ARG 248 HB3 0.01 -0.05 0.17 -0.04 1.80 1.89 3hrhA1 ARG 248 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 3hrhA1 ARG 248 HG3 -0.07 0.16 -0.42 -0.04 1.67 1.30 3hrhA1 ARG 248 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3hrhA1 ARG 248 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.08 3hrhA1 ASN 249 H 0.24 0.06 0.07 -0.55 8.53 8.35 3hrhA1 ASN 249 HA 0.06 0.22 0.95 -0.75 4.76 5.24 3hrhA1 ASN 249 HB2 0.07 -0.06 0.00 -0.04 2.88 2.85 3hrhA1 ASN 249 HB3 0.09 0.26 0.04 -0.04 2.79 3.14 3hrhA1 ASN 249 HD21 0.05 -0.09 0.05 -0.04 7.03 6.99 3hrhA1 ASN 249 HD22 0.04 0.63 -0.17 -0.04 7.74 8.20 3hrhA1 GLY 250 H 0.20 0.15 -0.28 -0.55 8.43 7.95 3hrhA1 GLY 250 HA2 -0.25 0.32 1.17 -0.51 4.01 4.74 3hrhA1 GLY 250 HA3 -0.34 -0.05 0.20 -0.51 4.01 3.31 3hrhA1 VAL 251 H -0.48 0.84 0.44 -0.55 8.24 8.50 3hrhA1 VAL 251 HA -0.34 0.12 0.76 -0.75 4.13 3.91 3hrhA1 VAL 251 HB -0.89 -0.06 0.20 -0.04 2.12 1.34 3hrhA1 VAL 251 HG13 -1.12 -0.02 -0.12 -0.04 0.97 -0.33 3hrhA1 VAL 251 HG23 -0.21 0.03 -0.06 -0.04 0.95 0.67 3hrhA1 PHE 252 H -0.25 0.22 0.10 -0.55 8.34 7.85 3hrhA1 PHE 252 HA -0.51 0.33 1.03 -0.75 4.62 4.71 3hrhA1 PHE 252 HB2 -0.34 -0.00 0.11 -0.04 3.15 2.88 3hrhA1 PHE 252 HB3 -0.86 -0.02 -0.02 -0.04 3.06 2.11 3hrhA1 PHE 252 HD2 -0.17 0.04 -0.13 -0.04 7.28 6.98 3hrhA1 PHE 252 HE2 0.14 -0.00 -0.15 -0.04 7.38 7.32 3hrhA1 PHE 252 HZ -0.49 0.02 -0.14 -0.04 7.32 6.67 3hrhA1 ASN 253 H -0.37 0.55 0.18 -0.55 8.53 8.35 3hrhA1 ASN 253 HA -0.16 0.16 0.98 -0.75 4.76 4.99 3hrhA1 ASN 253 HB2 0.21 -0.05 0.16 -0.04 2.88 3.15 3hrhA1 ASN 253 HB3 0.21 -0.02 0.03 -0.04 2.79 2.97 3hrhA1 ASN 253 HD21 -0.65 0.04 -0.13 -0.04 7.03 6.25 3hrhA1 ASN 253 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.57 3hrhA1 PHE 254 H -0.05 0.24 -0.01 -0.55 8.34 7.97 3hrhA1 PHE 254 HA -0.12 0.40 0.95 -0.75 4.62 5.09 3hrhA1 PHE 254 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.22 3hrhA1 PHE 254 HB3 -0.05 0.02 0.10 -0.04 3.06 3.09 3hrhA1 PHE 254 HD2 -0.07 0.10 -0.05 -0.04 7.28 7.22 3hrhA1 PHE 254 HE2 -0.03 -0.04 -0.21 -0.04 7.38 7.06 3hrhA1 PHE 254 HZ 0.17 0.09 -0.22 -0.04 7.32 7.32 3hrhA1 PRO 255 HA 0.08 0.14 0.54 -0.51 4.44 4.70 3hrhA1 PRO 255 HB2 0.13 -0.03 -0.00 -0.04 2.28 2.34 3hrhA1 PRO 255 HB3 0.14 0.02 0.04 -0.04 2.02 2.19 3hrhA1 PRO 255 HG2 0.14 0.10 0.05 -0.04 2.03 2.28 3hrhA1 PRO 255 HG3 0.38 -0.02 -0.04 -0.04 2.03 2.30 3hrhA1 PRO 255 HD2 -0.02 0.36 0.05 -0.04 3.68 4.03 3hrhA1 PRO 255 HD3 0.19 -0.01 -0.39 -0.04 3.65 3.39 3hrhA1 PRO 256 HA 0.01 0.14 0.54 -0.51 4.44 4.62 3hrhA1 PRO 256 HB2 0.02 0.00 0.22 -0.04 2.28 2.49 3hrhA1 PRO 256 HB3 0.02 0.05 0.13 -0.04 2.02 2.19 3hrhA1 PRO 256 HG2 0.05 -0.00 -0.02 -0.04 2.03 2.01 3hrhA1 PRO 256 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 3hrhA1 PRO 256 HD2 0.07 0.05 0.17 -0.04 3.68 3.92 3hrhA1 PRO 256 HD3 0.05 0.18 0.19 -0.04 3.65 4.02 3hrhA1 ASN 257 H 0.03 0.49 -0.68 -0.55 8.53 7.83 3hrhA1 ASN 257 HA -0.00 0.15 0.51 -0.75 4.76 4.66 3hrhA1 ASN 257 HB2 0.09 -0.07 0.06 -0.04 2.88 2.92 3hrhA1 ASN 257 HB3 0.06 0.15 -0.20 -0.04 2.79 2.76 3hrhA1 ASN 257 HD21 0.25 0.01 -0.14 -0.04 7.03 7.12 3hrhA1 ASN 257 HD22 0.31 -0.11 -0.11 -0.04 7.74 7.79 3hrhA1 GLY 258 H -0.12 0.51 0.16 -0.55 8.43 8.43 3hrhA1 GLY 258 HA2 -1.40 -0.06 0.37 -0.51 4.01 2.41 3hrhA1 GLY 258 HA3 -0.27 0.20 0.81 -0.51 4.01 4.23 3hrhA1 THR 259 H -1.48 0.15 0.14 -0.55 8.28 6.54 3hrhA1 THR 259 HA -0.18 0.23 0.81 -0.75 4.39 4.50 3hrhA1 THR 259 HB -0.07 -0.05 -0.28 -0.04 4.32 3.89 3hrhA1 THR 259 HG23 -0.13 0.03 -0.39 -0.04 1.22 0.69 3hrhA1 HIS 260 H 0.05 0.69 0.19 -0.55 8.41 8.79 3hrhA1 HIS 260 HA -0.08 0.09 0.52 -0.75 4.63 4.41 3hrhA1 HIS 260 HB2 0.08 0.06 0.24 -0.04 3.26 3.60 3hrhA1 HIS 260 HB3 0.07 -0.07 0.33 -0.04 3.20 3.50 3hrhA1 HIS 260 HD2 0.29 -0.04 0.06 -0.04 6.97 7.23 3hrhA1 HIS 260 HE1 -0.11 0.37 0.14 -0.04 7.75 8.11 3hrhA1 SER 261 H -0.86 0.59 0.13 -0.55 8.46 7.77 3hrhA1 SER 261 HA -0.80 0.15 0.76 -0.75 4.49 3.86 3hrhA1 SER 261 HB2 -0.11 0.00 0.05 -0.04 3.95 3.85 3hrhA1 SER 261 HB3 -0.12 0.08 -0.14 -0.04 3.93 3.71 3hrhA1 TRP 262 H -0.20 0.19 0.12 -0.55 7.97 7.53 3hrhA1 TRP 262 HA -0.11 -0.01 0.32 -0.75 4.62 4.06 3hrhA1 TRP 262 HB2 -0.10 0.08 0.11 -0.04 3.23 3.27 3hrhA1 TRP 262 HB3 -0.07 0.10 -0.06 -0.04 3.23 3.16 3hrhA1 TRP 262 HD1 -0.00 0.03 0.07 -0.04 7.22 7.27 3hrhA1 TRP 262 HE1 0.08 -0.00 -0.00 -0.04 10.20 10.23 3hrhA1 TRP 262 HE3 -0.41 0.00 -0.11 -0.04 7.59 7.04 3hrhA1 TRP 262 HZ2 -0.14 -0.10 -0.02 -0.04 7.44 7.13 3hrhA1 TRP 262 HZ3 -2.58 0.07 -0.19 -0.04 7.13 4.39 3hrhA1 TRP 262 HH2 -0.68 -0.05 -0.11 -0.04 7.19 6.31 3hrhA1 PRO 263 HA -0.05 0.13 0.47 -0.51 4.44 4.48 3hrhA1 PRO 263 HB2 -0.52 -0.06 -0.08 -0.04 2.28 1.57 3hrhA1 PRO 263 HB3 -0.23 0.12 0.09 -0.04 2.02 1.95 3hrhA1 PRO 263 HG2 -0.08 0.10 0.01 -0.04 2.03 2.02 3hrhA1 PRO 263 HG3 -0.04 0.11 0.07 -0.04 2.03 2.13 3hrhA1 PRO 263 HD2 -0.09 -0.01 -0.22 -0.04 3.68 3.32 3hrhA1 PRO 263 HD3 0.07 0.08 0.07 -0.04 3.65 3.83 3hrhA1 TYR 264 H -0.24 0.27 -0.21 -0.55 8.29 7.56 3hrhA1 TYR 264 HA -0.09 0.09 0.47 -0.75 4.56 4.27 3hrhA1 TYR 264 HB2 -0.44 0.16 0.13 -0.04 3.06 2.86 3hrhA1 TYR 264 HB3 -0.04 0.02 0.03 -0.04 2.98 2.95 3hrhA1 TYR 264 HD2 -0.13 0.11 0.00 -0.04 7.15 7.08 3hrhA1 TYR 264 HE2 -0.04 0.11 -0.11 -0.04 6.85 6.78 3hrhA1 TRP 265 H -0.27 0.24 -0.16 -0.55 7.97 7.24 3hrhA1 TRP 265 HA -0.09 0.09 0.44 -0.75 4.62 4.30 3hrhA1 TRP 265 HB2 -0.39 0.04 0.01 -0.04 3.23 2.85 3hrhA1 TRP 265 HB3 -0.24 0.03 -0.06 -0.04 3.23 2.93 3hrhA1 TRP 265 HD1 -0.04 0.02 -0.19 -0.04 7.22 6.98 3hrhA1 TRP 265 HE1 -0.16 -0.00 -0.20 -0.04 10.20 9.80 3hrhA1 TRP 265 HE3 -1.93 0.03 -0.17 -0.04 7.59 5.48 3hrhA1 TRP 265 HZ2 -1.48 0.03 -0.08 -0.04 7.44 5.86 3hrhA1 TRP 265 HZ3 -1.94 -0.02 -0.12 -0.04 7.13 5.00 3hrhA1 TRP 265 HH2 -0.66 0.04 -0.16 -0.04 7.19 6.37 3hrhA1 ASN 266 H 0.19 0.56 -0.19 -0.55 8.53 8.54 3hrhA1 ASN 266 HA 0.52 0.05 0.39 -0.75 4.76 4.96 3hrhA1 ASN 266 HB2 0.29 -0.01 0.05 -0.04 2.88 3.17 3hrhA1 ASN 266 HB3 0.12 0.12 0.13 -0.04 2.79 3.13 3hrhA1 ASN 266 HD21 0.17 0.03 -0.14 -0.04 7.03 7.05 3hrhA1 ASN 266 HD22 0.36 -0.04 -0.03 -0.04 7.74 7.99 3hrhA1 GLU 267 H 0.04 0.45 -0.13 -0.55 8.60 8.41 3hrhA1 GLU 267 HA 0.04 0.05 0.37 -0.75 4.29 4.00 3hrhA1 GLU 267 HB2 -0.05 0.10 0.15 -0.04 2.09 2.25 3hrhA1 GLU 267 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 3hrhA1 GLU 267 HG2 0.03 0.00 0.05 -0.04 2.34 2.38 3hrhA1 GLU 267 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.26 3hrhA1 GLN 268 H 0.03 0.35 -0.45 -0.55 8.47 7.85 3hrhA1 GLN 268 HA 0.08 0.04 0.41 -0.75 4.36 4.13 3hrhA1 GLN 268 HB2 0.03 0.11 0.10 -0.04 2.15 2.35 3hrhA1 GLN 268 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.95 3hrhA1 GLN 268 HG2 -0.50 0.12 0.03 -0.04 2.40 2.01 3hrhA1 GLN 268 HG3 -0.95 -0.09 -0.04 -0.04 2.39 1.27 3hrhA1 GLN 268 HE21 0.26 0.02 -0.07 -0.04 6.97 7.14 3hrhA1 GLN 268 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.52 3hrhA1 LEU 269 H 0.14 0.34 -0.30 -0.55 8.37 8.00 3hrhA1 LEU 269 HA -0.15 0.03 0.34 -0.75 4.35 3.81 3hrhA1 LEU 269 HB2 0.16 -0.00 0.05 -0.04 1.64 1.81 3hrhA1 LEU 269 HB3 0.17 0.10 0.09 -0.04 1.64 1.96 3hrhA1 LEU 269 HG -0.00 0.05 -0.18 -0.04 1.64 1.47 3hrhA1 LEU 269 HD13 -0.59 -0.00 -0.08 -0.04 0.93 0.22 3hrhA1 LEU 269 HD23 -0.47 -0.03 -0.10 -0.04 0.89 0.25 3hrhA1 VAL 270 H 0.05 0.40 -0.30 -0.55 8.24 7.84 3hrhA1 VAL 270 HA 0.00 0.11 0.47 -0.75 4.13 3.96 3hrhA1 VAL 270 HB 0.03 0.09 0.11 -0.04 2.12 2.30 3hrhA1 VAL 270 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 3hrhA1 VAL 270 HG23 0.06 0.04 -0.04 -0.04 0.95 0.97 3hrhA1 ALA 271 H -0.01 0.37 -0.16 -0.55 8.40 8.06 3hrhA1 ALA 271 HA 0.04 0.04 0.42 -0.75 4.34 4.09 3hrhA1 ALA 271 HB3 0.23 0.01 0.07 -0.04 1.41 1.68 3hrhA1 MET 272 H -0.48 0.44 -0.27 -0.55 8.47 7.61 3hrhA1 MET 272 HA -0.74 0.07 0.49 -0.75 4.52 3.59 3hrhA1 MET 272 HB2 -0.85 -0.03 0.00 -0.04 2.15 1.23 3hrhA1 MET 272 HB3 -2.60 -0.01 -0.00 -0.04 2.03 -0.62 3hrhA1 MET 272 HG2 -0.49 0.13 0.04 -0.04 2.63 2.27 3hrhA1 MET 272 HG3 -0.34 0.04 -0.31 -0.04 2.56 1.90 3hrhA1 MET 272 HE3 -0.57 0.02 -0.20 -0.04 2.10 1.31 3hrhA1 LYS 273 H -0.17 0.33 -0.54 -0.55 8.42 7.48 3hrhA1 LYS 273 HA -0.09 0.04 0.28 -0.75 4.32 3.79 3hrhA1 LYS 273 HB2 -0.33 0.11 0.12 -0.04 1.87 1.73 3hrhA1 LYS 273 HB3 -0.22 0.00 0.10 -0.04 1.79 1.63 3hrhA1 LYS 273 HG2 -0.32 -0.03 -0.19 -0.04 1.46 0.88 3hrhA1 LYS 273 HG3 -0.82 -0.03 -0.01 -0.04 1.46 0.56 3hrhA1 LYS 273 HD2 -0.65 0.03 0.00 -0.04 1.69 1.03 3hrhA1 LYS 273 HD3 -1.08 0.00 -0.05 -0.04 1.68 0.51 3hrhA1 LYS 273 HE2 -0.24 -0.00 0.04 -0.04 2.99 2.75 3hrhA1 LYS 273 HE3 -0.21 -0.07 -0.02 -0.04 2.99 2.65 3hrhA1 ALA 274 H -0.07 0.24 -0.14 -0.55 8.40 7.88 3hrhA1 ALA 274 HA -0.03 0.07 0.39 -0.75 4.34 4.02 3hrhA1 ALA 274 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3hrhA1 ASP 275 H 0.04 0.15 -0.35 -0.55 8.40 7.69 3hrhA1 ASP 275 HA 0.12 0.02 0.37 -0.75 4.63 4.39 3hrhA1 ASP 275 HB2 0.33 -0.05 0.07 -0.04 2.71 3.02 3hrhA1 ASP 275 HB3 0.22 0.14 0.04 -0.04 2.70 3.06 3hrhA1 ILE 276 H -0.11 0.54 -0.20 -0.55 8.25 7.93 3hrhA1 ILE 276 HA -0.41 0.05 0.44 -0.75 4.18 3.51 3hrhA1 ILE 276 HB -0.15 0.11 0.06 -0.04 1.89 1.87 3hrhA1 ILE 276 HG12 -1.46 -0.02 -0.13 -0.04 1.49 -0.17 3hrhA1 ILE 276 HG13 -0.43 0.21 -0.11 -0.04 1.21 0.84 3hrhA1 ILE 276 HG23 -0.24 -0.01 -0.20 -0.04 0.93 0.44 3hrhA1 ILE 276 HD13 -0.29 -0.03 -0.19 -0.04 0.88 0.33 3hrhA1 GLN 277 H -0.04 0.60 -0.04 -0.55 8.47 8.44 3hrhA1 GLN 277 HA -0.01 0.07 0.41 -0.75 4.36 4.08 3hrhA1 GLN 277 HB2 0.00 0.04 0.17 -0.04 2.15 2.32 3hrhA1 GLN 277 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.96 3hrhA1 GLN 277 HG2 -0.04 0.12 0.02 -0.04 2.40 2.46 3hrhA1 GLN 277 HG3 -0.07 0.13 0.03 -0.04 2.39 2.44 3hrhA1 GLN 277 HE21 -0.08 -0.09 0.04 -0.04 6.97 6.79 3hrhA1 GLN 277 HE22 -0.06 0.68 0.17 -0.04 7.69 8.44 3hrhA1 HIS 278 H 0.13 0.56 -0.13 -0.55 8.41 8.42 3hrhA1 HIS 278 HA 0.02 -0.08 0.41 -0.75 4.63 4.22 3hrhA1 HIS 278 HB2 0.03 -0.02 0.09 -0.04 3.26 3.32 3hrhA1 HIS 278 HB3 0.05 0.10 0.12 -0.04 3.20 3.43 3hrhA1 HIS 278 HD2 0.03 -0.04 0.01 -0.04 6.97 6.92 3hrhA1 HIS 278 HE1 0.04 0.02 -0.04 -0.04 7.75 7.72 3hrhA1 VAL 279 H 0.16 0.38 -0.27 -0.55 8.24 7.95 3hrhA1 VAL 279 HA 0.16 0.07 0.54 -0.75 4.13 4.15 3hrhA1 VAL 279 HB 0.18 0.01 0.12 -0.04 2.12 2.39 3hrhA1 VAL 279 HG13 0.21 0.00 -0.13 -0.04 0.97 1.01 3hrhA1 VAL 279 HG23 0.31 0.02 0.04 -0.04 0.95 1.28 3hrhA1 LEU 280 H -0.01 0.64 -0.00 -0.55 8.37 8.45 3hrhA1 LEU 280 HA -0.13 0.16 0.71 -0.75 4.35 4.34 3hrhA1 LEU 280 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 3hrhA1 LEU 280 HB3 -0.17 0.09 0.09 -0.04 1.64 1.61 3hrhA1 LEU 280 HG -0.11 0.01 -0.02 -0.04 1.64 1.47 3hrhA1 LEU 280 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3hrhA1 LEU 280 HD23 -0.02 0.05 -0.33 -0.04 0.89 0.55 3hrhA1 ASN 281 H -0.01 0.43 0.02 -0.55 8.53 8.43 3hrhA1 ASN 281 HA 0.09 0.17 0.95 -0.75 4.76 5.20 3hrhA1 ASN 281 HB2 0.01 0.16 0.15 -0.04 2.88 3.16 3hrhA1 ASN 281 HB3 0.02 -0.10 0.08 -0.04 2.79 2.76 3hrhA1 ASN 281 HD21 0.05 0.36 0.06 -0.04 7.03 7.45 3hrhA1 ASN 281 HD22 0.02 -0.06 0.05 -0.04 7.74 7.71 3hrhA1 GLY 282 H -0.08 0.20 -0.20 -0.55 8.43 7.81 3hrhA1 GLY 282 HA2 -0.32 0.30 0.30 -0.51 4.01 3.78 3hrhA1 GLY 282 HA3 -0.12 0.03 0.25 -0.51 4.01 3.67