============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 23 0.840 19.534 29.388 2.836 -99.200 -91.000 PHE 32 1.000 9.861 27.785 6.502 -99.200 -91.000 TYR 41 0.840 -1.661 32.199 -16.584 -99.200 -91.000 PHE 62 1.000 -3.090 41.048 10.813 -99.200 -91.000 TRP 63 1.040 -3.090 36.720 7.573 -99.200 -91.000 TRP6 63 1.020 -5.290 37.410 8.012 -99.200 -91.000 PHE 64 1.000 2.595 31.978 11.364 -99.200 -91.000 PHE 66 1.000 -7.329 38.117 13.146 -99.200 -91.000 HIS 74 0.900 6.324 27.816 10.782 -99.200 -91.000 PHE 85 1.000 19.620 39.476 10.476 -99.200 -91.000 TYR 87 0.840 16.990 34.056 19.161 -99.200 -91.000 TYR 97 0.840 27.058 36.395 3.521 -99.200 -91.000 HIS 109 0.900 10.700 26.308 17.903 -99.200 -91.000 HIS 111 0.900 6.640 22.080 15.515 -99.200 -91.000 TYR 123 0.840 -16.462 33.909 -0.851 -99.200 -91.000 TRP 129 1.040 -17.599 27.487 -12.020 -99.200 -91.000 TRP6 129 1.020 -19.818 27.488 -11.230 -99.200 -91.000 TYR 132 0.840 -22.013 23.075 -8.348 -99.200 -91.000 HIS 139 0.900 -10.780 19.063 -3.303 -99.200 -91.000 PHE 153 1.000 -18.177 25.720 -1.766 -99.200 -91.000 PHE 158 1.000 -9.989 18.445 5.084 -99.200 -91.000 TYR 193 0.840 -11.809 30.561 4.333 -99.200 -91.000 TYR 199 0.840 -8.605 41.686 10.306 -99.200 -91.000 PHE 212 1.000 -5.324 27.828 7.056 -99.200 -91.000 PHE 214 1.000 -3.417 23.178 10.010 -99.200 -91.000 PHE 237 1.000 -5.118 37.715 0.084 -99.200 -91.000 TRP 238 1.040 -11.516 36.131 -6.088 -99.200 -91.000 TRP6 238 1.020 -13.424 34.859 -5.569 -99.200 -91.000 TYR 243 0.840 -18.464 38.027 -4.349 -99.200 -91.000 TYR 252 0.840 -5.942 42.892 -3.322 -99.200 -91.000 PHE 256 1.000 -2.996 45.953 -12.167 -99.200 -91.000 TRP 260 1.040 2.908 42.308 -20.660 -99.200 -91.000 TRP6 260 1.020 4.688 40.802 -20.300 -99.200 -91.000 TYR 286 0.840 2.240 40.920 -4.204 -99.200 -91.000 TYR 290 0.840 2.528 45.570 5.787 -99.200 -91.000 TRP 298 1.040 6.141 49.587 1.806 -99.200 -91.000 TRP6 298 1.020 7.447 47.843 2.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obdA1 SER 2 HA 0.03 -0.15 0.23 -0.75 4.49 3.84 1obdA1 SER 2 HB2 0.01 0.00 -0.01 -0.04 3.95 3.91 1obdA1 SER 2 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 1obdA1 ILE 3 H 0.02 0.06 0.08 -0.55 8.25 7.87 1obdA1 ILE 3 HA 0.03 0.18 0.83 -0.75 4.18 4.46 1obdA1 ILE 3 HB 0.03 -0.06 0.13 -0.04 1.89 1.96 1obdA1 ILE 3 HG12 0.04 -0.07 -0.16 -0.04 1.49 1.25 1obdA1 ILE 3 HG13 0.05 0.15 0.01 -0.04 1.21 1.37 1obdA1 ILE 3 HG23 0.05 0.04 -0.21 -0.04 0.93 0.77 1obdA1 ILE 3 HD13 0.03 0.06 -0.15 -0.04 0.88 0.79 1obdA1 THR 4 H 0.02 0.22 0.09 -0.55 8.28 8.06 1obdA1 THR 4 HA 0.01 0.01 0.73 -0.75 4.39 4.40 1obdA1 THR 4 HB 0.02 0.01 0.04 -0.04 4.32 4.34 1obdA1 THR 4 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 1obdA1 LYS 5 H 0.03 0.18 0.07 -0.55 8.42 8.14 1obdA1 LYS 5 HA 0.04 0.13 0.76 -0.75 4.32 4.49 1obdA1 LYS 5 HB2 0.03 0.06 -0.17 -0.04 1.87 1.74 1obdA1 LYS 5 HB3 0.03 -0.04 0.04 -0.04 1.79 1.79 1obdA1 LYS 5 HG2 0.05 0.15 -0.24 -0.04 1.46 1.38 1obdA1 LYS 5 HG3 0.03 0.00 0.00 -0.04 1.46 1.46 1obdA1 LYS 5 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1obdA1 LYS 5 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 1obdA1 LYS 5 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1obdA1 LYS 5 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1obdA1 THR 6 H 0.09 0.14 0.07 -0.55 8.28 8.02 1obdA1 THR 6 HA 0.09 0.12 0.49 -0.75 4.39 4.34 1obdA1 THR 6 HB 0.14 0.00 -0.09 -0.04 4.32 4.33 1obdA1 THR 6 HG23 0.12 0.06 -0.07 -0.04 1.22 1.28 1obdA1 GLU 7 H 0.11 0.26 0.06 -0.55 8.60 8.48 1obdA1 GLU 7 HA 0.12 0.07 0.80 -0.75 4.29 4.52 1obdA1 GLU 7 HB2 0.08 0.05 0.19 -0.04 2.09 2.36 1obdA1 GLU 7 HB3 0.09 -0.04 0.08 -0.04 1.99 2.08 1obdA1 GLU 7 HG2 0.06 0.12 -0.50 -0.04 2.34 1.99 1obdA1 GLU 7 HG3 0.05 0.01 -0.04 -0.04 2.34 2.31 1obdA1 LEU 8 H 0.11 0.18 0.02 -0.55 8.37 8.13 1obdA1 LEU 8 HA 0.09 0.29 0.78 -0.75 4.35 4.75 1obdA1 LEU 8 HB2 -0.18 0.01 0.01 -0.04 1.64 1.44 1obdA1 LEU 8 HB3 -0.29 -0.02 0.11 -0.04 1.64 1.40 1obdA1 LEU 8 HG -0.23 -0.04 -0.21 -0.04 1.64 1.12 1obdA1 LEU 8 HD13 -0.87 0.02 -0.12 -0.04 0.93 -0.08 1obdA1 LEU 8 HD23 0.01 0.04 -0.21 -0.04 0.89 0.70 1obdA1 ASP 9 H 0.09 0.08 -0.13 -0.55 8.40 7.88 1obdA1 ASP 9 HA 0.06 0.04 0.27 -0.75 4.63 4.24 1obdA1 ASP 9 HB2 0.07 0.11 -0.31 -0.04 2.71 2.53 1obdA1 ASP 9 HB3 0.07 0.03 0.12 -0.04 2.70 2.88 1obdA1 GLY 10 H 0.04 -0.02 -0.29 -0.55 8.43 7.61 1obdA1 GLY 10 HA2 0.04 0.02 0.19 -0.51 4.01 3.74 1obdA1 GLY 10 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 1obdA1 ILE 11 H -0.12 0.48 -0.33 -0.55 8.25 7.74 1obdA1 ILE 11 HA -0.08 0.04 0.27 -0.75 4.18 3.66 1obdA1 ILE 11 HB -0.29 -0.02 0.07 -0.04 1.89 1.62 1obdA1 ILE 11 HG12 -0.18 -0.07 -0.02 -0.04 1.49 1.18 1obdA1 ILE 11 HG13 -0.20 0.12 -0.04 -0.04 1.21 1.05 1obdA1 ILE 11 HG23 -0.16 -0.03 -0.12 -0.04 0.93 0.58 1obdA1 ILE 11 HD13 -0.75 -0.03 -0.08 -0.04 0.88 -0.02 1obdA1 LEU 12 H -0.09 0.03 -0.17 -0.55 8.37 7.60 1obdA1 LEU 12 HA 0.01 0.27 0.68 -0.75 4.35 4.56 1obdA1 LEU 12 HB2 -0.06 -0.16 -0.10 -0.04 1.64 1.27 1obdA1 LEU 12 HB3 0.09 0.24 -0.01 -0.04 1.64 1.92 1obdA1 LEU 12 HG -0.12 -0.15 -0.27 -0.04 1.64 1.06 1obdA1 LEU 12 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.60 1obdA1 LEU 12 HD23 -0.02 0.11 0.13 -0.04 0.89 1.07 1obdA1 PRO 13 HA 0.08 0.02 0.53 -0.51 4.44 4.56 1obdA1 PRO 13 HB2 0.04 0.07 -0.07 -0.04 2.28 2.29 1obdA1 PRO 13 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 1obdA1 PRO 13 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1obdA1 PRO 13 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 1obdA1 PRO 13 HD2 0.06 0.39 0.28 -0.04 3.68 4.38 1obdA1 PRO 13 HD3 0.03 0.19 0.14 -0.04 3.65 3.97 1obdA1 LEU 14 H 0.04 0.10 0.18 -0.55 8.37 8.15 1obdA1 LEU 14 HA -0.30 0.11 0.76 -0.75 4.35 4.16 1obdA1 LEU 14 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.63 1obdA1 LEU 14 HB3 -0.16 0.00 -0.17 -0.04 1.64 1.27 1obdA1 LEU 14 HG -0.04 -0.03 -0.01 -0.04 1.64 1.52 1obdA1 LEU 14 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1obdA1 LEU 14 HD23 -0.67 0.02 -0.06 -0.04 0.89 0.14 1obdA1 VAL 15 H -0.18 0.75 0.43 -0.55 8.24 8.69 1obdA1 VAL 15 HA -0.03 0.16 0.84 -0.75 4.13 4.34 1obdA1 VAL 15 HB -0.05 -0.00 -0.06 -0.04 2.12 1.97 1obdA1 VAL 15 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1obdA1 VAL 15 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 1obdA1 ALA 16 H -0.17 0.38 0.33 -0.55 8.40 8.40 1obdA1 ALA 16 HA -0.08 0.14 0.58 -0.75 4.34 4.22 1obdA1 ALA 16 HB3 -0.09 0.03 -0.14 -0.04 1.41 1.17 1obdA1 ARG 17 H -0.07 0.25 0.15 -0.55 8.46 8.23 1obdA1 ARG 17 HA -0.10 0.16 0.71 -0.75 4.34 4.35 1obdA1 ARG 17 HB2 -0.05 0.00 0.17 -0.04 1.90 1.98 1obdA1 ARG 17 HB3 -0.04 0.00 0.03 -0.04 1.80 1.75 1obdA1 ARG 17 HG2 -0.11 -0.04 0.26 -0.04 1.67 1.75 1obdA1 ARG 17 HG3 -0.10 -0.06 -0.04 -0.04 1.67 1.44 1obdA1 ARG 17 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1obdA1 ARG 17 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1obdA1 GLY 18 H -0.08 0.58 0.16 -0.55 8.43 8.53 1obdA1 GLY 18 HA2 -0.04 0.18 0.67 -0.51 4.01 4.30 1obdA1 GLY 18 HA3 -0.06 -0.10 0.36 -0.51 4.01 3.70 1obdA1 LYS 19 H -0.02 0.12 0.11 -0.55 8.42 8.07 1obdA1 LYS 19 HA -0.01 0.14 0.30 -0.75 4.32 3.99 1obdA1 LYS 19 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.78 1obdA1 LYS 19 HB3 -0.00 0.00 -0.10 -0.04 1.79 1.64 1obdA1 LYS 19 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1obdA1 LYS 19 HG3 -0.00 0.00 -0.05 -0.04 1.46 1.37 1obdA1 LYS 19 HD2 0.01 0.05 -0.12 -0.04 1.69 1.59 1obdA1 LYS 19 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1obdA1 LYS 19 HE2 0.00 0.04 -0.06 -0.04 2.99 2.93 1obdA1 LYS 19 HE3 -0.01 -0.09 -0.15 -0.04 2.99 2.71 1obdA1 VAL 20 H -0.03 -0.19 -0.23 -0.55 8.24 7.24 1obdA1 VAL 20 HA -0.02 0.27 0.86 -0.75 4.13 4.49 1obdA1 VAL 20 HB -0.03 -0.09 -0.04 -0.04 2.12 1.92 1obdA1 VAL 20 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1obdA1 VAL 20 HG23 -0.02 -0.00 -0.35 -0.04 0.95 0.53 1obdA1 ARG 21 H -0.05 -0.14 0.02 -0.55 8.46 7.74 1obdA1 ARG 21 HA -0.02 0.36 1.08 -0.75 4.34 5.01 1obdA1 ARG 21 HB2 -0.12 -0.12 0.01 -0.04 1.90 1.64 1obdA1 ARG 21 HB3 -0.11 0.08 -0.14 -0.04 1.80 1.59 1obdA1 ARG 21 HG2 -0.00 0.09 -0.18 -0.04 1.67 1.54 1obdA1 ARG 21 HG3 -0.03 -0.14 -0.18 -0.04 1.67 1.28 1obdA1 ARG 21 HD2 0.06 0.06 -0.21 -0.04 3.22 3.09 1obdA1 ARG 21 HD3 0.05 0.01 -0.14 -0.04 3.22 3.11 1obdA1 ASP 22 H -0.00 0.74 0.40 -0.55 8.40 8.98 1obdA1 ASP 22 HA -0.13 0.16 0.99 -0.75 4.63 4.89 1obdA1 ASP 22 HB2 0.12 0.00 0.18 -0.04 2.71 2.97 1obdA1 ASP 22 HB3 -0.09 0.00 0.07 -0.04 2.70 2.64 1obdA1 ILE 23 H -0.25 0.70 0.37 -0.55 8.25 8.52 1obdA1 ILE 23 HA -0.04 0.32 1.07 -0.75 4.18 4.78 1obdA1 ILE 23 HB -0.17 -0.11 0.19 -0.04 1.89 1.77 1obdA1 ILE 23 HG12 -0.55 0.01 -0.23 -0.04 1.49 0.68 1obdA1 ILE 23 HG13 -0.27 -0.01 -0.21 -0.04 1.21 0.68 1obdA1 ILE 23 HG23 0.02 0.01 -0.15 -0.04 0.93 0.78 1obdA1 ILE 23 HD13 -0.44 0.00 -0.12 -0.04 0.88 0.28 1obdA1 TYR 24 H 0.20 0.65 0.39 -0.55 8.29 8.99 1obdA1 TYR 24 HA 0.02 0.15 1.10 -0.75 4.56 5.08 1obdA1 TYR 24 HB2 0.02 -0.05 -0.00 -0.04 3.06 2.99 1obdA1 TYR 24 HB3 0.01 0.13 -0.12 -0.04 2.98 2.95 1obdA1 TYR 24 HD2 0.01 0.14 -0.36 -0.04 7.15 6.90 1obdA1 TYR 24 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.66 1obdA1 GLU 25 H 0.13 0.66 0.20 -0.55 8.60 9.04 1obdA1 GLU 25 HA 0.07 0.11 0.95 -0.75 4.29 4.66 1obdA1 GLU 25 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.06 1obdA1 GLU 25 HB3 0.05 0.01 0.12 -0.04 1.99 2.13 1obdA1 GLU 25 HG2 0.03 -0.05 -0.29 -0.04 2.34 1.99 1obdA1 GLU 25 HG3 0.03 0.10 0.05 -0.04 2.34 2.48 1obdA1 VAL 26 H 0.04 0.51 0.33 -0.55 8.24 8.57 1obdA1 VAL 26 HA 0.02 0.12 0.69 -0.75 4.13 4.21 1obdA1 VAL 26 HB -0.01 -0.03 -0.13 -0.04 2.12 1.92 1obdA1 VAL 26 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.81 1obdA1 VAL 26 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.64 1obdA1 ASP 27 H 0.01 0.43 0.29 -0.55 8.40 8.59 1obdA1 ASP 27 HA 0.01 0.15 0.36 -0.75 4.63 4.40 1obdA1 ASP 27 HB2 0.01 -0.09 0.23 -0.04 2.71 2.82 1obdA1 ASP 27 HB3 0.01 0.27 0.03 -0.04 2.70 2.97 1obdA1 ALA 28 H 0.01 0.18 0.16 -0.55 8.40 8.20 1obdA1 ALA 28 HA 0.01 0.12 0.29 -0.75 4.34 4.01 1obdA1 ALA 28 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1obdA1 GLY 29 H 0.01 -0.00 -0.29 -0.55 8.43 7.60 1obdA1 GLY 29 HA2 -0.00 0.22 0.79 -0.51 4.01 4.50 1obdA1 GLY 29 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1obdA1 THR 30 H 0.00 0.44 -0.09 -0.55 8.28 8.07 1obdA1 THR 30 HA -0.07 0.30 1.10 -0.75 4.39 4.97 1obdA1 THR 30 HB -0.02 -0.14 -0.01 -0.04 4.32 4.10 1obdA1 THR 30 HG23 -0.13 0.05 -0.11 -0.04 1.22 0.99 1obdA1 LEU 31 H -0.09 0.75 0.39 -0.55 8.37 8.87 1obdA1 LEU 31 HA 0.06 0.17 1.08 -0.75 4.35 4.91 1obdA1 LEU 31 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.59 1obdA1 LEU 31 HB3 0.26 0.02 0.02 -0.04 1.64 1.90 1obdA1 LEU 31 HG 0.06 -0.07 -0.28 -0.04 1.64 1.31 1obdA1 LEU 31 HD13 0.23 -0.00 -0.12 -0.04 0.93 1.00 1obdA1 LEU 31 HD23 0.08 0.01 -0.10 -0.04 0.89 0.85 1obdA1 LEU 32 H 0.16 0.69 0.33 -0.55 8.37 9.00 1obdA1 LEU 32 HA 0.02 0.26 0.94 -0.75 4.35 4.82 1obdA1 LEU 32 HB2 0.03 0.02 -0.11 -0.04 1.64 1.54 1obdA1 LEU 32 HB3 0.17 -0.08 0.10 -0.04 1.64 1.78 1obdA1 LEU 32 HG 0.09 0.00 -0.33 -0.04 1.64 1.36 1obdA1 LEU 32 HD13 -0.07 0.03 -0.24 -0.04 0.93 0.61 1obdA1 LEU 32 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 1obdA1 PHE 33 H 0.17 0.74 0.27 -0.55 8.34 8.97 1obdA1 PHE 33 HA 0.04 0.12 0.88 -0.75 4.62 4.90 1obdA1 PHE 33 HB2 0.00 0.03 0.20 -0.04 3.15 3.34 1obdA1 PHE 33 HB3 0.05 -0.00 -0.07 -0.04 3.06 2.99 1obdA1 PHE 33 HD2 0.06 -0.03 -0.33 -0.04 7.28 6.94 1obdA1 PHE 33 HE2 0.13 -0.04 -0.11 -0.04 7.38 7.32 1obdA1 PHE 33 HZ 0.12 -0.00 -0.08 -0.04 7.32 7.32 1obdA1 VAL 34 H 0.11 0.72 0.31 -0.55 8.24 8.83 1obdA1 VAL 34 HA 0.10 0.29 0.95 -0.75 4.13 4.73 1obdA1 VAL 34 HB 0.16 -0.09 0.21 -0.04 2.12 2.36 1obdA1 VAL 34 HG13 0.09 0.01 -0.16 -0.04 0.97 0.88 1obdA1 VAL 34 HG23 0.18 0.00 -0.18 -0.04 0.95 0.91 1obdA1 ALA 35 H 0.07 0.75 0.31 -0.55 8.40 8.98 1obdA1 ALA 35 HA 0.02 -0.04 0.70 -0.75 4.34 4.27 1obdA1 ALA 35 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1obdA1 THR 36 H 0.00 0.58 0.37 -0.55 8.28 8.68 1obdA1 THR 36 HA 0.02 0.13 0.65 -0.75 4.39 4.44 1obdA1 THR 36 HB 0.02 0.02 0.07 -0.04 4.32 4.39 1obdA1 THR 36 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1obdA1 ASP 37 H -0.00 0.77 0.37 -0.55 8.40 9.00 1obdA1 ASP 37 HA -0.06 0.05 0.79 -0.75 4.63 4.66 1obdA1 ASP 37 HB2 -0.00 0.12 -0.02 -0.04 2.71 2.76 1obdA1 ASP 37 HB3 -0.02 0.04 0.05 -0.04 2.70 2.73 1obdA1 ARG 38 H -0.01 0.10 -0.16 -0.55 8.46 7.85 1obdA1 ARG 38 HA 0.01 0.08 0.54 -0.75 4.34 4.22 1obdA1 ARG 38 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 1obdA1 ARG 38 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 1obdA1 ARG 38 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1obdA1 ARG 38 HG3 0.01 -0.02 0.18 -0.04 1.67 1.80 1obdA1 ARG 38 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1obdA1 ARG 38 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1obdA1 ILE 39 H 0.02 0.32 0.27 -0.55 8.25 8.31 1obdA1 ILE 39 HA 0.02 0.11 0.75 -0.75 4.18 4.31 1obdA1 ILE 39 HB 0.05 0.07 -0.13 -0.04 1.89 1.85 1obdA1 ILE 39 HG12 0.07 0.03 -0.17 -0.04 1.49 1.39 1obdA1 ILE 39 HG13 0.09 -0.03 0.09 -0.04 1.21 1.32 1obdA1 ILE 39 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.92 1obdA1 ILE 39 HD13 0.17 -0.02 -0.05 -0.04 0.88 0.94 1obdA1 SER 40 H 0.03 0.19 0.15 -0.55 8.46 8.28 1obdA1 SER 40 HA 0.05 0.32 1.02 -0.75 4.49 5.12 1obdA1 SER 40 HB2 0.03 0.02 -0.26 -0.04 3.95 3.70 1obdA1 SER 40 HB3 0.02 0.01 -0.26 -0.04 3.93 3.66 1obdA1 ALA 41 H 0.07 0.77 0.28 -0.55 8.40 8.97 1obdA1 ALA 41 HA -0.09 0.07 0.51 -0.75 4.34 4.07 1obdA1 ALA 41 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 1obdA1 TYR 42 H -0.39 0.16 0.12 -0.55 8.29 7.63 1obdA1 TYR 42 HA 0.03 0.05 0.34 -0.75 4.56 4.23 1obdA1 TYR 42 HB2 0.03 0.01 0.06 -0.04 3.06 3.11 1obdA1 TYR 42 HB3 0.02 0.10 0.17 -0.04 2.98 3.23 1obdA1 TYR 42 HD2 0.04 0.05 -0.09 -0.04 7.15 7.10 1obdA1 TYR 42 HE2 0.04 0.03 0.01 -0.04 6.85 6.88 1obdA1 ASP 43 H 0.03 -0.01 -0.35 -0.55 8.40 7.52 1obdA1 ASP 43 HA 0.03 -0.04 0.18 -0.75 4.63 4.05 1obdA1 ASP 43 HB2 0.06 -0.09 -0.27 -0.04 2.71 2.37 1obdA1 ASP 43 HB3 0.06 0.17 0.08 -0.04 2.70 2.96 1obdA1 VAL 44 H 0.08 0.38 -0.33 -0.55 8.24 7.82 1obdA1 VAL 44 HA 0.04 0.18 0.93 -0.75 4.13 4.53 1obdA1 VAL 44 HB 0.06 0.00 -0.09 -0.04 2.12 2.04 1obdA1 VAL 44 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 1obdA1 VAL 44 HG23 0.10 0.02 -0.23 -0.04 0.95 0.79 1obdA1 ILE 45 H 0.04 0.15 0.14 -0.55 8.25 8.03 1obdA1 ILE 45 HA 0.04 0.11 0.68 -0.75 4.18 4.25 1obdA1 ILE 45 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 1obdA1 ILE 45 HG12 0.01 0.02 -0.05 -0.04 1.49 1.44 1obdA1 ILE 45 HG13 0.02 -0.14 -0.05 -0.04 1.21 1.01 1obdA1 ILE 45 HG23 0.02 0.10 0.01 -0.04 0.93 1.02 1obdA1 ILE 45 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1obdA1 MET 46 H 0.05 0.56 0.41 -0.55 8.47 8.95 1obdA1 MET 46 HA 0.08 0.06 0.67 -0.75 4.52 4.57 1obdA1 MET 46 HB2 0.05 0.11 0.17 -0.04 2.15 2.45 1obdA1 MET 46 HB3 0.07 -0.08 0.19 -0.04 2.03 2.17 1obdA1 MET 46 HG2 0.09 0.04 -0.01 -0.04 2.63 2.71 1obdA1 MET 46 HG3 0.09 -0.08 -0.04 -0.04 2.56 2.50 1obdA1 MET 46 HE3 0.13 0.01 -0.15 -0.04 2.10 2.05 1obdA1 GLU 47 H 0.07 0.68 0.19 -0.55 8.60 9.00 1obdA1 GLU 47 HA 0.03 0.08 0.44 -0.75 4.29 4.09 1obdA1 GLU 47 HB2 0.05 -0.10 -0.43 -0.04 2.09 1.56 1obdA1 GLU 47 HB3 0.04 -0.06 -0.33 -0.04 1.99 1.60 1obdA1 GLU 47 HG2 0.03 0.02 -0.12 -0.04 2.34 2.23 1obdA1 GLU 47 HG3 0.03 -0.02 -0.20 -0.04 2.34 2.11 1obdA1 ASN 48 H 0.03 0.01 -0.01 -0.55 8.53 8.02 1obdA1 ASN 48 HA 0.01 0.23 0.86 -0.75 4.76 5.10 1obdA1 ASN 48 HB2 -0.00 -0.05 0.15 -0.04 2.88 2.94 1obdA1 ASN 48 HB3 0.00 0.02 -0.00 -0.04 2.79 2.77 1obdA1 ASN 48 HD21 -0.07 0.31 0.06 -0.04 7.03 7.28 1obdA1 ASN 48 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.67 1obdA1 SER 49 H 0.00 0.12 0.10 -0.55 8.46 8.14 1obdA1 SER 49 HA 0.01 0.24 0.56 -0.75 4.49 4.55 1obdA1 SER 49 HB2 -0.00 0.03 -0.20 -0.04 3.95 3.74 1obdA1 SER 49 HB3 0.01 -0.01 -0.24 -0.04 3.93 3.65 1obdA1 ILE 50 H -0.00 0.71 0.20 -0.55 8.25 8.60 1obdA1 ILE 50 HA 0.01 0.18 0.88 -0.75 4.18 4.49 1obdA1 ILE 50 HB 0.00 -0.01 0.20 -0.04 1.89 2.04 1obdA1 ILE 50 HG12 0.06 0.02 -0.08 -0.04 1.49 1.45 1obdA1 ILE 50 HG13 0.19 -0.03 -0.03 -0.04 1.21 1.30 1obdA1 ILE 50 HG23 0.14 0.03 -0.06 -0.04 0.93 1.01 1obdA1 ILE 50 HD13 0.04 0.04 -0.05 -0.04 0.88 0.86 1obdA1 PRO 51 HA 0.01 -0.08 0.42 -0.51 4.44 4.28 1obdA1 PRO 51 HB2 0.04 0.03 0.08 -0.04 2.28 2.38 1obdA1 PRO 51 HB3 0.03 0.11 0.08 -0.04 2.02 2.21 1obdA1 PRO 51 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 1obdA1 PRO 51 HG3 0.01 0.05 0.01 -0.04 2.03 2.05 1obdA1 PRO 51 HD2 0.01 0.09 0.15 -0.04 3.68 3.88 1obdA1 PRO 51 HD3 -0.00 0.33 0.07 -0.04 3.65 4.01 1obdA1 GLU 52 H 0.01 0.09 0.24 -0.55 8.60 8.40 1obdA1 GLU 52 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 1obdA1 GLU 52 HB2 0.02 0.23 -0.01 -0.04 2.09 2.29 1obdA1 GLU 52 HB3 0.00 -0.05 0.19 -0.04 1.99 2.09 1obdA1 GLU 52 HG2 0.45 0.05 -0.02 -0.04 2.34 2.78 1obdA1 GLU 52 HG3 0.17 0.02 0.05 -0.04 2.34 2.54 1obdA1 LYS 53 H -0.10 0.59 -0.29 -0.55 8.42 8.07 1obdA1 LYS 53 HA -0.37 0.02 0.39 -0.75 4.32 3.61 1obdA1 LYS 53 HB2 -0.26 0.01 0.11 -0.04 1.87 1.68 1obdA1 LYS 53 HB3 -0.18 0.05 0.20 -0.04 1.79 1.82 1obdA1 LYS 53 HG2 -0.37 0.02 -0.25 -0.04 1.46 0.82 1obdA1 LYS 53 HG3 -1.17 -0.09 0.02 -0.04 1.46 0.18 1obdA1 LYS 53 HD2 -0.20 -0.07 -0.03 -0.04 1.69 1.35 1obdA1 LYS 53 HD3 -0.14 0.22 -0.14 -0.04 1.68 1.58 1obdA1 LYS 53 HE2 -0.33 -0.11 -0.03 -0.04 2.99 2.48 1obdA1 LYS 53 HE3 -0.01 -0.10 0.02 -0.04 2.99 2.86 1obdA1 GLY 54 H -0.10 0.06 -0.29 -0.55 8.43 7.56 1obdA1 GLY 54 HA2 -0.09 -0.00 0.33 -0.51 4.01 3.74 1obdA1 GLY 54 HA3 -0.04 0.29 -0.00 -0.51 4.01 3.75 1obdA1 ILE 55 H -0.05 0.04 -0.29 -0.55 8.25 7.40 1obdA1 ILE 55 HA 0.02 0.25 0.65 -0.75 4.18 4.34 1obdA1 ILE 55 HB 0.05 0.04 0.15 -0.04 1.89 2.09 1obdA1 ILE 55 HG12 0.09 0.06 -0.24 -0.04 1.49 1.36 1obdA1 ILE 55 HG13 0.06 -0.12 -0.04 -0.04 1.21 1.06 1obdA1 ILE 55 HG23 0.20 0.03 -0.09 -0.04 0.93 1.03 1obdA1 ILE 55 HD13 0.15 0.00 0.00 -0.04 0.88 0.99 1obdA1 LEU 56 H -0.26 0.59 -0.01 -0.55 8.37 8.14 1obdA1 LEU 56 HA -0.45 0.03 0.42 -0.75 4.35 3.60 1obdA1 LEU 56 HB2 -0.32 0.07 0.15 -0.04 1.64 1.49 1obdA1 LEU 56 HB3 -0.27 -0.01 -0.02 -0.04 1.64 1.31 1obdA1 LEU 56 HG -0.84 0.05 0.05 -0.04 1.64 0.86 1obdA1 LEU 56 HD13 -0.55 -0.03 -0.18 -0.04 0.93 0.13 1obdA1 LEU 56 HD23 -1.34 -0.00 -0.03 -0.04 0.89 -0.52 1obdA1 LEU 57 H -0.15 0.62 -0.10 -0.55 8.37 8.19 1obdA1 LEU 57 HA 0.00 0.05 0.52 -0.75 4.35 4.17 1obdA1 LEU 57 HB2 -0.11 0.15 0.13 -0.04 1.64 1.77 1obdA1 LEU 57 HB3 -0.02 -0.08 -0.02 -0.04 1.64 1.48 1obdA1 LEU 57 HG -0.06 -0.09 0.08 -0.04 1.64 1.53 1obdA1 LEU 57 HD13 -0.26 0.04 -0.00 -0.04 0.93 0.67 1obdA1 LEU 57 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 1obdA1 THR 58 H 0.00 0.55 -0.19 -0.55 8.28 8.09 1obdA1 THR 58 HA 0.12 -0.04 0.51 -0.75 4.39 4.21 1obdA1 THR 58 HB 0.05 0.24 0.32 -0.04 4.32 4.89 1obdA1 THR 58 HG23 0.10 -0.06 -0.26 -0.04 1.22 0.95 1obdA1 LYS 59 H 0.04 0.68 -0.08 -0.55 8.42 8.51 1obdA1 LYS 59 HA 0.16 -0.01 0.38 -0.75 4.32 4.09 1obdA1 LYS 59 HB2 -0.02 0.08 0.15 -0.04 1.87 2.04 1obdA1 LYS 59 HB3 0.30 -0.04 0.05 -0.04 1.79 2.06 1obdA1 LYS 59 HG2 0.12 -0.08 0.05 -0.04 1.46 1.52 1obdA1 LYS 59 HG3 0.06 0.23 0.15 -0.04 1.46 1.86 1obdA1 LYS 59 HD2 0.14 -0.02 0.01 -0.04 1.69 1.77 1obdA1 LYS 59 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.54 1obdA1 LYS 59 HE2 0.19 0.00 -0.01 -0.04 2.99 3.13 1obdA1 LYS 59 HE3 0.27 0.00 -0.01 -0.04 2.99 3.21 1obdA1 LEU 60 H 0.14 0.51 -0.20 -0.55 8.37 8.27 1obdA1 LEU 60 HA 0.10 0.04 0.48 -0.75 4.35 4.22 1obdA1 LEU 60 HB2 0.18 0.03 0.14 -0.04 1.64 1.96 1obdA1 LEU 60 HB3 0.16 0.01 0.19 -0.04 1.64 1.96 1obdA1 LEU 60 HG 0.37 0.06 -0.17 -0.04 1.64 1.86 1obdA1 LEU 60 HD13 -0.14 -0.00 0.03 -0.04 0.93 0.77 1obdA1 LEU 60 HD23 0.29 -0.03 0.02 -0.04 0.89 1.13 1obdA1 SER 61 H 0.18 0.57 -0.13 -0.55 8.46 8.53 1obdA1 SER 61 HA 0.27 0.12 0.51 -0.75 4.49 4.63 1obdA1 SER 61 HB2 0.19 0.00 0.22 -0.04 3.95 4.32 1obdA1 SER 61 HB3 0.15 0.00 0.04 -0.04 3.93 4.08 1obdA1 GLU 62 H 0.22 0.64 -0.11 -0.55 8.60 8.80 1obdA1 GLU 62 HA 0.40 -0.04 0.45 -0.75 4.29 4.34 1obdA1 GLU 62 HB2 0.19 0.15 0.14 -0.04 2.09 2.53 1obdA1 GLU 62 HB3 0.17 -0.06 0.01 -0.04 1.99 2.07 1obdA1 GLU 62 HG2 0.18 -0.08 0.01 -0.04 2.34 2.41 1obdA1 GLU 62 HG3 0.19 0.24 0.02 -0.04 2.34 2.75 1obdA1 PHE 63 H 0.23 0.58 -0.14 -0.55 8.34 8.46 1obdA1 PHE 63 HA -0.02 -0.02 0.54 -0.75 4.62 4.37 1obdA1 PHE 63 HB2 -0.14 -0.03 0.15 -0.04 3.15 3.08 1obdA1 PHE 63 HB3 -0.30 0.17 0.24 -0.04 3.06 3.13 1obdA1 PHE 63 HD2 -0.92 0.00 -0.01 -0.04 7.28 6.31 1obdA1 PHE 63 HE2 -1.23 -0.02 -0.01 -0.04 7.38 6.07 1obdA1 PHE 63 HZ -1.17 -0.00 0.02 -0.04 7.32 6.13 1obdA1 TRP 64 H 0.14 0.54 -0.12 -0.55 7.97 7.98 1obdA1 TRP 64 HA -0.31 0.02 0.31 -0.75 4.62 3.89 1obdA1 TRP 64 HB2 -0.14 0.11 0.10 -0.04 3.23 3.26 1obdA1 TRP 64 HB3 -0.08 -0.09 -0.08 -0.04 3.23 2.93 1obdA1 TRP 64 HD1 0.06 0.09 -0.16 -0.04 7.22 7.17 1obdA1 TRP 64 HE1 0.17 0.14 0.03 -0.04 10.20 10.50 1obdA1 TRP 64 HE3 -0.19 -0.04 -0.02 -0.04 7.59 7.30 1obdA1 TRP 64 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 1obdA1 TRP 64 HZ3 -0.69 -0.00 0.01 -0.04 7.13 6.41 1obdA1 TRP 64 HH2 0.07 0.04 0.02 -0.04 7.19 7.28 1obdA1 PHE 65 H 0.13 0.63 -0.09 -0.55 8.34 8.46 1obdA1 PHE 65 HA 0.10 0.01 0.41 -0.75 4.62 4.38 1obdA1 PHE 65 HB2 0.09 0.11 0.14 -0.04 3.15 3.45 1obdA1 PHE 65 HB3 0.06 -0.06 -0.05 -0.04 3.06 2.97 1obdA1 PHE 65 HD2 0.09 0.02 -0.11 -0.04 7.28 7.23 1obdA1 PHE 65 HE2 0.06 -0.01 -0.16 -0.04 7.38 7.23 1obdA1 PHE 65 HZ 0.02 0.13 -0.20 -0.04 7.32 7.23 1obdA1 LYS 66 H 0.12 0.53 -0.21 -0.55 8.42 8.30 1obdA1 LYS 66 HA 0.04 -0.01 0.52 -0.75 4.32 4.12 1obdA1 LYS 66 HB2 0.05 -0.02 0.12 -0.04 1.87 1.97 1obdA1 LYS 66 HB3 -0.05 0.15 0.19 -0.04 1.79 2.04 1obdA1 LYS 66 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.27 1obdA1 LYS 66 HG3 0.00 -0.07 0.06 -0.04 1.46 1.42 1obdA1 LYS 66 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 1obdA1 LYS 66 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1obdA1 LYS 66 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1obdA1 LYS 66 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1obdA1 PHE 67 H -0.14 0.66 -0.00 -0.55 8.34 8.31 1obdA1 PHE 67 HA -0.25 -0.01 0.42 -0.75 4.62 4.03 1obdA1 PHE 67 HB2 -1.10 0.07 0.11 -0.04 3.15 2.20 1obdA1 PHE 67 HB3 -0.21 0.06 0.15 -0.04 3.06 3.02 1obdA1 PHE 67 HD2 -0.13 0.01 -0.05 -0.04 7.28 7.07 1obdA1 PHE 67 HE2 -0.09 -0.03 -0.10 -0.04 7.38 7.12 1obdA1 PHE 67 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1obdA1 LEU 68 H 0.10 0.47 -0.47 -0.55 8.37 7.92 1obdA1 LEU 68 HA -0.09 0.08 0.70 -0.75 4.35 4.28 1obdA1 LEU 68 HB2 0.11 0.13 0.06 -0.04 1.64 1.91 1obdA1 LEU 68 HB3 0.03 -0.13 0.13 -0.04 1.64 1.64 1obdA1 LEU 68 HG 0.32 0.07 -0.07 -0.04 1.64 1.92 1obdA1 LEU 68 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.79 1obdA1 LEU 68 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1obdA1 SER 69 H -0.03 0.53 -0.37 -0.55 8.46 8.05 1obdA1 SER 69 HA 0.03 0.13 0.31 -0.75 4.49 4.21 1obdA1 SER 69 HB2 0.00 -0.11 0.11 -0.04 3.95 3.92 1obdA1 SER 69 HB3 0.02 0.06 0.24 -0.04 3.93 4.21 1obdA1 ASN 70 H -0.07 0.16 -0.24 -0.55 8.53 7.83 1obdA1 ASN 70 HA -0.04 0.17 0.80 -0.75 4.76 4.94 1obdA1 ASN 70 HB2 -0.08 0.03 0.02 -0.04 2.88 2.81 1obdA1 ASN 70 HB3 -0.05 -0.02 0.11 -0.04 2.79 2.79 1obdA1 ASN 70 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.91 1obdA1 ASN 70 HD22 -0.08 0.03 0.01 -0.04 7.74 7.66 1obdA1 ASP 71 H -0.05 0.40 -0.31 -0.55 8.40 7.89 1obdA1 ASP 71 HA -0.05 0.13 0.87 -0.75 4.63 4.84 1obdA1 ASP 71 HB2 -0.04 0.12 0.08 -0.04 2.71 2.83 1obdA1 ASP 71 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.58 1obdA1 VAL 72 H -0.01 0.50 0.05 -0.55 8.24 8.23 1obdA1 VAL 72 HA -0.02 0.02 0.62 -0.75 4.13 4.00 1obdA1 VAL 72 HB -0.02 0.03 -0.26 -0.04 2.12 1.84 1obdA1 VAL 72 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 1obdA1 VAL 72 HG23 0.04 0.04 0.03 -0.04 0.95 1.01 1obdA1 ARG 73 H -0.02 0.14 0.17 -0.55 8.46 8.19 1obdA1 ARG 73 HA -0.00 0.13 0.71 -0.75 4.34 4.42 1obdA1 ARG 73 HB2 -0.04 0.00 0.10 -0.04 1.90 1.93 1obdA1 ARG 73 HB3 -0.03 0.00 -0.02 -0.04 1.80 1.71 1obdA1 ARG 73 HG2 -0.02 0.04 0.06 -0.04 1.67 1.72 1obdA1 ARG 73 HG3 -0.02 0.01 0.04 -0.04 1.67 1.65 1obdA1 ARG 73 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1obdA1 ARG 73 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.06 1obdA1 ASN 74 H -0.01 0.20 0.22 -0.55 8.53 8.39 1obdA1 ASN 74 HA -0.02 0.23 1.01 -0.75 4.76 5.23 1obdA1 ASN 74 HB2 -0.36 -0.03 0.15 -0.04 2.88 2.60 1obdA1 ASN 74 HB3 0.14 0.11 -0.10 -0.04 2.79 2.90 1obdA1 ASN 74 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 1obdA1 ASN 74 HD22 0.12 0.17 -0.03 -0.04 7.74 7.96 1obdA1 HIS 75 H -0.07 0.39 0.21 -0.55 8.41 8.39 1obdA1 HIS 75 HA 0.15 0.13 0.44 -0.75 4.63 4.59 1obdA1 HIS 75 HB2 0.07 0.10 0.15 -0.04 3.26 3.54 1obdA1 HIS 75 HB3 0.09 -0.01 0.00 -0.04 3.20 3.23 1obdA1 HIS 75 HD2 -0.52 -0.04 -0.05 -0.04 6.97 6.32 1obdA1 HIS 75 HE1 -0.09 -0.07 -0.05 -0.04 7.75 7.50 1obdA1 LEU 76 H -0.17 0.05 -0.33 -0.55 8.37 7.37 1obdA1 LEU 76 HA -0.35 0.09 0.45 -0.75 4.35 3.79 1obdA1 LEU 76 HB2 -0.18 -0.01 -0.03 -0.04 1.64 1.37 1obdA1 LEU 76 HB3 -0.20 0.11 -0.04 -0.04 1.64 1.47 1obdA1 LEU 76 HG -0.69 -0.09 -0.01 -0.04 1.64 0.81 1obdA1 LEU 76 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.72 1obdA1 LEU 76 HD23 -0.27 -0.00 -0.07 -0.04 0.89 0.51 1obdA1 VAL 77 H -0.37 0.54 0.31 -0.55 8.24 8.17 1obdA1 VAL 77 HA -0.27 0.04 0.68 -0.75 4.13 3.84 1obdA1 VAL 77 HB -0.39 -0.02 -0.04 -0.04 2.12 1.64 1obdA1 VAL 77 HG13 -0.29 0.02 -0.24 -0.04 0.97 0.42 1obdA1 VAL 77 HG23 -0.80 -0.02 -0.24 -0.04 0.95 -0.15 1obdA1 ASP 78 H -0.01 0.12 0.08 -0.55 8.40 8.04 1obdA1 ASP 78 HA -0.08 0.01 0.46 -0.75 4.63 4.27 1obdA1 ASP 78 HB2 0.02 -0.03 0.13 -0.04 2.71 2.78 1obdA1 ASP 78 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 1obdA1 ILE 79 H -0.13 0.18 0.14 -0.55 8.25 7.90 1obdA1 ILE 79 HA -0.42 0.06 0.64 -0.75 4.18 3.70 1obdA1 ILE 79 HB -0.09 0.01 0.06 -0.04 1.89 1.83 1obdA1 ILE 79 HG12 -0.24 0.20 -0.00 -0.04 1.49 1.40 1obdA1 ILE 79 HG13 -0.19 -0.10 -0.05 -0.04 1.21 0.83 1obdA1 ILE 79 HG23 -0.00 0.02 -0.36 -0.04 0.93 0.54 1obdA1 ILE 79 HD13 -0.67 0.00 -0.22 -0.04 0.88 -0.04 1obdA1 ALA 80 H 0.24 0.09 -0.00 -0.55 8.40 8.18 1obdA1 ALA 80 HA 0.06 0.08 0.22 -0.75 4.34 3.94 1obdA1 ALA 80 HB3 0.12 0.01 0.04 -0.04 1.41 1.53 1obdA1 PRO 81 HA 0.03 0.05 0.52 -0.51 4.44 4.53 1obdA1 PRO 81 HB2 0.02 0.02 -0.01 -0.04 2.28 2.28 1obdA1 PRO 81 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1obdA1 PRO 81 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1obdA1 PRO 81 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1obdA1 PRO 81 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1obdA1 PRO 81 HD3 0.03 0.17 0.15 -0.04 3.65 3.96 1obdA1 GLY 82 H 0.04 0.16 0.19 -0.55 8.43 8.26 1obdA1 GLY 82 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 1obdA1 GLY 82 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 1obdA1 LYS 83 H 0.07 0.48 -0.41 -0.55 8.42 8.01 1obdA1 LYS 83 HA 0.08 0.10 0.73 -0.75 4.32 4.48 1obdA1 LYS 83 HB2 0.20 0.07 -0.07 -0.04 1.87 2.03 1obdA1 LYS 83 HB3 0.19 -0.07 0.08 -0.04 1.79 1.95 1obdA1 LYS 83 HG2 0.06 0.12 -0.30 -0.04 1.46 1.30 1obdA1 LYS 83 HG3 0.08 -0.05 -0.09 -0.04 1.46 1.36 1obdA1 LYS 83 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1obdA1 LYS 83 HD3 0.03 0.05 -0.13 -0.04 1.68 1.59 1obdA1 LYS 83 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1obdA1 LYS 83 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1obdA1 THR 84 H 0.14 0.11 0.16 -0.55 8.28 8.14 1obdA1 THR 84 HA 0.07 0.28 0.75 -0.75 4.39 4.74 1obdA1 THR 84 HB 0.17 -0.02 0.17 -0.04 4.32 4.59 1obdA1 THR 84 HG23 0.11 0.06 -0.13 -0.04 1.22 1.21 1obdA1 ILE 85 H -0.03 0.23 0.13 -0.55 8.25 8.02 1obdA1 ILE 85 HA -0.09 0.12 0.39 -0.75 4.18 3.84 1obdA1 ILE 85 HB -0.18 0.00 0.12 -0.04 1.89 1.80 1obdA1 ILE 85 HG12 -0.29 0.01 -0.19 -0.04 1.49 0.98 1obdA1 ILE 85 HG13 -0.20 0.01 0.00 -0.04 1.21 0.98 1obdA1 ILE 85 HG23 -0.65 -0.01 -0.07 -0.04 0.93 0.16 1obdA1 ILE 85 HD13 -0.20 0.01 -0.23 -0.04 0.88 0.43 1obdA1 PHE 86 H 0.09 0.04 -0.36 -0.55 8.34 7.55 1obdA1 PHE 86 HA 0.04 0.11 0.24 -0.75 4.62 4.25 1obdA1 PHE 86 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.11 1obdA1 PHE 86 HB3 0.02 0.07 -0.05 -0.04 3.06 3.06 1obdA1 PHE 86 HD2 0.03 -0.02 -0.14 -0.04 7.28 7.11 1obdA1 PHE 86 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 1obdA1 PHE 86 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.18 1obdA1 ASP 87 H 0.19 0.24 -0.32 -0.55 8.40 7.96 1obdA1 ASP 87 HA 0.03 0.11 0.50 -0.75 4.63 4.51 1obdA1 ASP 87 HB2 0.10 0.12 0.08 -0.04 2.71 2.96 1obdA1 ASP 87 HB3 -0.11 0.02 0.09 -0.04 2.70 2.66 1obdA1 TYR 88 H 0.23 0.38 -0.48 -0.55 8.29 7.87 1obdA1 TYR 88 HA -0.02 0.13 0.71 -0.75 4.56 4.61 1obdA1 TYR 88 HB2 -0.08 0.09 0.05 -0.04 3.06 3.08 1obdA1 TYR 88 HB3 -0.07 -0.06 0.09 -0.04 2.98 2.90 1obdA1 TYR 88 HD2 -0.04 0.05 -0.06 -0.04 7.15 7.06 1obdA1 TYR 88 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1obdA1 LEU 89 H 0.06 0.33 -0.33 -0.55 8.37 7.89 1obdA1 LEU 89 HA 0.01 0.17 0.83 -0.75 4.35 4.60 1obdA1 LEU 89 HB2 0.05 0.01 -0.05 -0.04 1.64 1.61 1obdA1 LEU 89 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1obdA1 LEU 89 HG -0.07 0.10 -0.31 -0.04 1.64 1.32 1obdA1 LEU 89 HD13 -0.25 -0.04 -0.24 -0.04 0.93 0.36 1obdA1 LEU 89 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.69 1obdA1 PRO 90 HA -0.00 0.06 0.46 -0.51 4.44 4.44 1obdA1 PRO 90 HB2 -0.03 -0.13 -0.00 -0.04 2.28 2.07 1obdA1 PRO 90 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1obdA1 PRO 90 HG2 -0.04 0.11 0.06 -0.04 2.03 2.12 1obdA1 PRO 90 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 1obdA1 PRO 90 HD2 -0.02 0.05 0.14 -0.04 3.68 3.80 1obdA1 PRO 90 HD3 -0.01 0.22 0.19 -0.04 3.65 4.01 1obdA1 ALA 91 H 0.00 0.15 0.18 -0.55 8.40 8.19 1obdA1 ALA 91 HA 0.03 0.16 0.34 -0.75 4.34 4.12 1obdA1 ALA 91 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1obdA1 LYS 92 H -0.01 0.10 -0.27 -0.55 8.42 7.69 1obdA1 LYS 92 HA 0.04 0.05 0.26 -0.75 4.32 3.92 1obdA1 LYS 92 HB2 -0.08 0.00 0.00 -0.04 1.87 1.75 1obdA1 LYS 92 HB3 -0.07 0.00 -0.04 -0.04 1.79 1.63 1obdA1 LYS 92 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 1obdA1 LYS 92 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1obdA1 LYS 92 HD2 -0.05 0.05 -0.00 -0.04 1.69 1.64 1obdA1 LYS 92 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1obdA1 LYS 92 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1obdA1 LYS 92 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1obdA1 LEU 93 H 0.02 0.46 -0.39 -0.55 8.37 7.91 1obdA1 LEU 93 HA 0.07 0.04 0.46 -0.75 4.35 4.16 1obdA1 LEU 93 HB2 0.10 0.17 -0.07 -0.04 1.64 1.80 1obdA1 LEU 93 HB3 0.16 -0.04 -0.02 -0.04 1.64 1.69 1obdA1 LEU 93 HG -0.10 -0.03 -0.08 -0.04 1.64 1.39 1obdA1 LEU 93 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.71 1obdA1 LEU 93 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.47 1obdA1 SER 94 H 0.08 0.53 -0.39 -0.55 8.46 8.13 1obdA1 SER 94 HA -0.20 0.08 0.75 -0.75 4.49 4.38 1obdA1 SER 94 HB2 0.01 0.16 0.07 -0.04 3.95 4.15 1obdA1 SER 94 HB3 -0.08 -0.07 0.07 -0.04 3.93 3.81 1obdA1 GLU 95 H 0.10 0.42 -0.20 -0.55 8.60 8.37 1obdA1 GLU 95 HA -0.00 0.11 0.53 -0.75 4.29 4.17 1obdA1 GLU 95 HB2 0.21 0.10 0.17 -0.04 2.09 2.53 1obdA1 GLU 95 HB3 0.03 -0.06 0.09 -0.04 1.99 2.00 1obdA1 GLU 95 HG2 0.03 0.00 0.05 -0.04 2.34 2.38 1obdA1 GLU 95 HG3 0.06 0.03 0.09 -0.04 2.34 2.49 1obdA1 PRO 96 HA -0.08 0.06 0.27 -0.51 4.44 4.19 1obdA1 PRO 96 HB2 -0.07 0.03 0.02 -0.04 2.28 2.22 1obdA1 PRO 96 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 1obdA1 PRO 96 HG2 -0.05 0.04 0.10 -0.04 2.03 2.09 1obdA1 PRO 96 HG3 -0.05 0.08 0.12 -0.04 2.03 2.14 1obdA1 PRO 96 HD2 -0.03 0.07 0.22 -0.04 3.68 3.89 1obdA1 PRO 96 HD3 -0.04 0.21 0.27 -0.04 3.65 4.05 1obdA1 LYS 97 H -0.17 0.12 -0.20 -0.55 8.42 7.61 1obdA1 LYS 97 HA -0.18 0.09 0.38 -0.75 4.32 3.86 1obdA1 LYS 97 HB2 -0.30 0.04 0.09 -0.04 1.87 1.66 1obdA1 LYS 97 HB3 -0.24 -0.03 0.09 -0.04 1.79 1.56 1obdA1 LYS 97 HG2 -0.61 -0.04 -0.03 -0.04 1.46 0.73 1obdA1 LYS 97 HG3 -1.71 0.08 -0.27 -0.04 1.46 -0.48 1obdA1 LYS 97 HD2 -0.33 0.01 -0.05 -0.04 1.69 1.27 1obdA1 LYS 97 HD3 -0.37 0.02 -0.04 -0.04 1.68 1.25 1obdA1 LYS 97 HE2 -0.15 0.00 0.00 -0.04 2.99 2.81 1obdA1 LYS 97 HE3 -0.15 -0.02 -0.00 -0.04 2.99 2.77 1obdA1 TYR 98 H -0.16 0.31 -0.32 -0.55 8.29 7.57 1obdA1 TYR 98 HA 0.01 0.12 0.75 -0.75 4.56 4.69 1obdA1 TYR 98 HB2 0.01 0.14 0.09 -0.04 3.06 3.26 1obdA1 TYR 98 HB3 0.01 -0.05 0.01 -0.04 2.98 2.91 1obdA1 TYR 98 HD2 -0.01 0.12 0.02 -0.04 7.15 7.24 1obdA1 TYR 98 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1obdA1 LYS 99 H 0.04 0.59 -0.07 -0.55 8.42 8.42 1obdA1 LYS 99 HA 0.09 0.05 0.38 -0.75 4.32 4.09 1obdA1 LYS 99 HB2 -0.26 0.11 -0.05 -0.04 1.87 1.62 1obdA1 LYS 99 HB3 -0.14 -0.03 -0.09 -0.04 1.79 1.49 1obdA1 LYS 99 HG2 -0.24 -0.03 -0.15 -0.04 1.46 0.99 1obdA1 LYS 99 HG3 -0.95 -0.09 0.06 -0.04 1.46 0.44 1obdA1 LYS 99 HD2 -0.52 0.10 0.04 -0.04 1.69 1.27 1obdA1 LYS 99 HD3 -0.27 0.00 -0.03 -0.04 1.68 1.35 1obdA1 LYS 99 HE2 -0.32 -0.03 -0.01 -0.04 2.99 2.58 1obdA1 LYS 99 HE3 -1.18 -0.08 0.00 -0.04 2.99 1.69 1obdA1 THR 100 H -0.02 0.50 -0.30 -0.55 8.28 7.91 1obdA1 THR 100 HA 0.01 0.02 0.29 -0.75 4.39 3.95 1obdA1 THR 100 HB -0.00 0.00 0.03 -0.04 4.32 4.30 1obdA1 THR 100 HG23 -0.04 0.02 0.03 -0.04 1.22 1.20 1obdA1 GLN 101 H 0.06 0.32 -0.53 -0.55 8.47 7.77 1obdA1 GLN 101 HA 0.06 0.09 0.60 -0.75 4.36 4.35 1obdA1 GLN 101 HB2 0.10 0.16 0.03 -0.04 2.15 2.40 1obdA1 GLN 101 HB3 0.08 -0.15 0.05 -0.04 2.02 1.95 1obdA1 GLN 101 HG2 0.03 -0.04 -0.00 -0.04 2.40 2.35 1obdA1 GLN 101 HG3 0.02 0.21 0.07 -0.04 2.39 2.65 1obdA1 GLN 101 HE21 0.12 0.29 0.16 -0.04 6.97 7.51 1obdA1 GLN 101 HE22 -0.00 0.43 0.21 -0.04 7.69 8.28 1obdA1 LEU 102 H 0.15 0.33 -0.31 -0.55 8.37 7.99 1obdA1 LEU 102 HA 0.10 0.14 0.78 -0.75 4.35 4.62 1obdA1 LEU 102 HB2 0.38 0.08 -0.00 -0.04 1.64 2.06 1obdA1 LEU 102 HB3 0.09 -0.11 -0.10 -0.04 1.64 1.47 1obdA1 LEU 102 HG 0.13 0.12 -0.23 -0.04 1.64 1.63 1obdA1 LEU 102 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 1obdA1 LEU 102 HD23 0.02 0.01 -0.20 -0.04 0.89 0.67 1obdA1 GLU 103 H 0.20 0.54 0.12 -0.55 8.60 8.91 1obdA1 GLU 103 HA 0.33 -0.09 0.31 -0.75 4.29 4.09 1obdA1 GLU 103 HB2 0.14 0.06 0.12 -0.04 2.09 2.38 1obdA1 GLU 103 HB3 0.10 0.05 0.10 -0.04 1.99 2.19 1obdA1 GLU 103 HG2 0.10 0.03 -0.14 -0.04 2.34 2.29 1obdA1 GLU 103 HG3 0.23 -0.10 0.07 -0.04 2.34 2.50 1obdA1 ASP 104 H 0.13 0.10 0.22 -0.55 8.40 8.30 1obdA1 ASP 104 HA 0.09 0.01 0.40 -0.75 4.63 4.37 1obdA1 ASP 104 HB2 0.10 0.21 -0.12 -0.04 2.71 2.85 1obdA1 ASP 104 HB3 0.11 -0.01 0.15 -0.04 2.70 2.91 1obdA1 ARG 105 H 0.08 0.40 -0.60 -0.55 8.46 7.79 1obdA1 ARG 105 HA 0.06 0.20 0.91 -0.75 4.34 4.75 1obdA1 ARG 105 HB2 0.05 0.11 0.12 -0.04 1.90 2.14 1obdA1 ARG 105 HB3 0.05 -0.12 -0.22 -0.04 1.80 1.47 1obdA1 ARG 105 HG2 0.08 0.14 -0.42 -0.04 1.67 1.43 1obdA1 ARG 105 HG3 0.07 -0.04 -0.20 -0.04 1.67 1.46 1obdA1 ARG 105 HD2 0.07 0.30 -0.14 -0.04 3.22 3.41 1obdA1 ARG 105 HD3 0.05 0.13 -0.05 -0.04 3.22 3.31 1obdA1 SER 106 H 0.04 0.08 0.01 -0.55 8.46 8.05 1obdA1 SER 106 HA 0.07 0.41 1.15 -0.75 4.49 5.37 1obdA1 SER 106 HB2 -0.06 -0.08 -0.00 -0.04 3.95 3.77 1obdA1 SER 106 HB3 -0.02 -0.05 -0.16 -0.04 3.93 3.66 1obdA1 LEU 107 H 0.06 0.59 0.32 -0.55 8.37 8.80 1obdA1 LEU 107 HA -0.08 0.15 0.97 -0.75 4.35 4.64 1obdA1 LEU 107 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1obdA1 LEU 107 HB3 -0.15 0.05 -0.09 -0.04 1.64 1.41 1obdA1 LEU 107 HG 0.08 -0.03 -0.35 -0.04 1.64 1.31 1obdA1 LEU 107 HD13 0.21 0.01 -0.08 -0.04 0.93 1.02 1obdA1 LEU 107 HD23 0.03 0.05 -0.04 -0.04 0.89 0.90 1obdA1 LEU 108 H -0.19 0.19 0.15 -0.55 8.37 7.97 1obdA1 LEU 108 HA -0.19 0.23 0.89 -0.75 4.35 4.53 1obdA1 LEU 108 HB2 -0.20 -0.04 0.06 -0.04 1.64 1.42 1obdA1 LEU 108 HB3 -0.28 0.00 0.15 -0.04 1.64 1.47 1obdA1 LEU 108 HG -0.25 0.01 -0.13 -0.04 1.64 1.24 1obdA1 LEU 108 HD13 -0.10 0.04 -0.08 -0.04 0.93 0.75 1obdA1 LEU 108 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.55 1obdA1 VAL 109 H -0.30 0.71 0.38 -0.55 8.24 8.48 1obdA1 VAL 109 HA -0.49 0.19 1.08 -0.75 4.13 4.16 1obdA1 VAL 109 HB -0.98 0.11 -0.05 -0.04 2.12 1.16 1obdA1 VAL 109 HG13 -1.02 -0.00 -0.44 -0.04 0.97 -0.53 1obdA1 VAL 109 HG23 -0.81 -0.01 -0.19 -0.04 0.95 -0.10 1obdA1 HIS 110 H -0.21 0.73 0.25 -0.55 8.41 8.63 1obdA1 HIS 110 HA -0.14 0.15 0.83 -0.75 4.63 4.71 1obdA1 HIS 110 HB2 -0.07 -0.02 0.07 -0.04 3.26 3.20 1obdA1 HIS 110 HB3 -0.36 0.07 -0.04 -0.04 3.20 2.83 1obdA1 HIS 110 HD2 -0.02 0.15 -0.27 -0.04 6.97 6.79 1obdA1 HIS 110 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 1obdA1 LYS 111 H -0.04 0.62 0.25 -0.55 8.42 8.69 1obdA1 LYS 111 HA 0.04 -0.02 0.50 -0.75 4.32 4.08 1obdA1 LYS 111 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 1obdA1 LYS 111 HB3 0.00 0.00 -0.15 -0.04 1.79 1.60 1obdA1 LYS 111 HG2 0.05 -0.03 -0.09 -0.04 1.46 1.35 1obdA1 LYS 111 HG3 0.01 -0.08 -0.37 -0.04 1.46 0.98 1obdA1 LYS 111 HD2 0.01 0.18 0.02 -0.04 1.69 1.86 1obdA1 LYS 111 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1obdA1 LYS 111 HE2 0.04 -0.07 -0.12 -0.04 2.99 2.80 1obdA1 LYS 111 HE3 0.02 -0.04 -0.23 -0.04 2.99 2.71 1obdA1 HIS 112 H 0.15 0.16 0.15 -0.55 8.41 8.33 1obdA1 HIS 112 HA 0.04 0.19 0.89 -0.75 4.63 5.00 1obdA1 HIS 112 HB2 0.08 -0.02 -0.10 -0.04 3.26 3.18 1obdA1 HIS 112 HB3 0.06 0.02 -0.13 -0.04 3.20 3.11 1obdA1 HIS 112 HD2 0.13 0.08 -0.18 -0.04 6.97 6.95 1obdA1 HIS 112 HE1 -0.05 -0.05 -0.09 -0.04 7.75 7.51 1obdA1 LYS 113 H 0.16 0.18 0.15 -0.55 8.42 8.36 1obdA1 LYS 113 HA 0.08 0.11 0.81 -0.75 4.32 4.57 1obdA1 LYS 113 HB2 0.06 -0.02 0.17 -0.04 1.87 2.04 1obdA1 LYS 113 HB3 0.07 0.08 0.27 -0.04 1.79 2.17 1obdA1 LYS 113 HG2 0.05 0.12 -0.23 -0.04 1.46 1.37 1obdA1 LYS 113 HG3 0.05 0.00 0.08 -0.04 1.46 1.55 1obdA1 LYS 113 HD2 0.04 -0.05 0.02 -0.04 1.69 1.65 1obdA1 LYS 113 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 1obdA1 LYS 113 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1obdA1 LYS 113 HE3 0.03 -0.04 0.05 -0.04 2.99 2.99 1obdA1 LEU 114 H 0.08 0.15 0.17 -0.55 8.37 8.23 1obdA1 LEU 114 HA 0.10 0.06 0.64 -0.75 4.35 4.39 1obdA1 LEU 114 HB2 0.08 -0.03 0.06 -0.04 1.64 1.71 1obdA1 LEU 114 HB3 0.08 0.09 -0.16 -0.04 1.64 1.61 1obdA1 LEU 114 HG 0.11 -0.04 -0.07 -0.04 1.64 1.59 1obdA1 LEU 114 HD13 0.08 0.12 -0.11 -0.04 0.93 0.98 1obdA1 LEU 114 HD23 0.14 0.01 -0.24 -0.04 0.89 0.77 1obdA1 ILE 115 H 0.10 0.64 0.37 -0.55 8.25 8.81 1obdA1 ILE 115 HA 0.06 0.15 0.69 -0.75 4.18 4.33 1obdA1 ILE 115 HB 0.13 0.02 0.15 -0.04 1.89 2.15 1obdA1 ILE 115 HG12 0.03 0.03 -0.11 -0.04 1.49 1.40 1obdA1 ILE 115 HG13 0.06 -0.08 -0.28 -0.04 1.21 0.88 1obdA1 ILE 115 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.79 1obdA1 ILE 115 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.63 1obdA1 PRO 116 HA 0.06 0.04 0.43 -0.51 4.44 4.45 1obdA1 PRO 116 HB2 0.04 0.01 0.16 -0.04 2.28 2.45 1obdA1 PRO 116 HB3 0.04 0.00 0.04 -0.04 2.02 2.06 1obdA1 PRO 116 HG2 0.04 0.06 0.10 -0.04 2.03 2.19 1obdA1 PRO 116 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 1obdA1 PRO 116 HD2 0.05 0.08 0.12 -0.04 3.68 3.88 1obdA1 PRO 116 HD3 0.05 0.32 0.17 -0.04 3.65 4.15 1obdA1 LEU 117 H 0.09 0.58 0.34 -0.55 8.37 8.83 1obdA1 LEU 117 HA 0.08 0.10 0.72 -0.75 4.35 4.49 1obdA1 LEU 117 HB2 0.10 0.03 -0.56 -0.04 1.64 1.17 1obdA1 LEU 117 HB3 0.15 -0.02 -0.12 -0.04 1.64 1.61 1obdA1 LEU 117 HG 0.18 0.03 -0.22 -0.04 1.64 1.59 1obdA1 LEU 117 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 1obdA1 LEU 117 HD23 0.21 -0.02 -0.13 -0.04 0.89 0.92 1obdA1 GLU 118 H 0.07 0.62 0.30 -0.55 8.60 9.04 1obdA1 GLU 118 HA 0.08 0.19 0.93 -0.75 4.29 4.73 1obdA1 GLU 118 HB2 0.04 0.00 0.07 -0.04 2.09 2.16 1obdA1 GLU 118 HB3 0.03 0.00 -0.04 -0.04 1.99 1.94 1obdA1 GLU 118 HG2 0.03 0.00 -0.06 -0.04 2.34 2.27 1obdA1 GLU 118 HG3 0.04 0.00 -0.12 -0.04 2.34 2.21 1obdA1 VAL 119 H 0.15 0.77 0.21 -0.55 8.24 8.82 1obdA1 VAL 119 HA 0.29 0.08 0.65 -0.75 4.13 4.40 1obdA1 VAL 119 HB 0.45 0.01 0.11 -0.04 2.12 2.64 1obdA1 VAL 119 HG13 0.46 0.00 -0.17 -0.04 0.97 1.22 1obdA1 VAL 119 HG23 0.37 0.03 -0.17 -0.04 0.95 1.13 1obdA1 ILE 120 H 0.03 0.28 0.08 -0.55 8.25 8.10 1obdA1 ILE 120 HA -0.08 0.30 0.95 -0.75 4.18 4.59 1obdA1 ILE 120 HB -0.10 0.39 0.18 -0.04 1.89 2.32 1obdA1 ILE 120 HG12 -0.05 -0.03 -0.12 -0.04 1.49 1.25 1obdA1 ILE 120 HG13 -0.00 -0.08 -0.19 -0.04 1.21 0.90 1obdA1 ILE 120 HG23 -0.11 -0.04 -0.19 -0.04 0.93 0.55 1obdA1 ILE 120 HD13 0.03 0.00 -0.10 -0.04 0.88 0.78 1obdA1 VAL 121 H -0.19 0.56 0.38 -0.55 8.24 8.44 1obdA1 VAL 121 HA -0.13 0.31 0.86 -0.75 4.13 4.42 1obdA1 VAL 121 HB -0.28 -0.05 0.03 -0.04 2.12 1.77 1obdA1 VAL 121 HG13 -0.30 -0.00 -0.33 -0.04 0.97 0.31 1obdA1 VAL 121 HG23 0.20 0.03 -0.39 -0.04 0.95 0.74 1obdA1 ARG 122 H -0.25 0.67 0.27 -0.55 8.46 8.60 1obdA1 ARG 122 HA -0.21 0.13 1.17 -0.75 4.34 4.67 1obdA1 ARG 122 HB2 -0.15 0.01 0.14 -0.04 1.90 1.86 1obdA1 ARG 122 HB3 0.18 0.13 0.05 -0.04 1.80 2.12 1obdA1 ARG 122 HG2 -0.06 -0.03 -0.09 -0.04 1.67 1.45 1obdA1 ARG 122 HG3 -0.17 0.03 -0.17 -0.04 1.67 1.32 1obdA1 ARG 122 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.12 1obdA1 ARG 122 HD3 0.14 -0.04 0.01 -0.04 3.22 3.29 1obdA1 GLY 123 H -0.07 0.52 0.30 -0.55 8.43 8.63 1obdA1 GLY 123 HA2 0.13 0.08 0.83 -0.51 4.01 4.54 1obdA1 GLY 123 HA3 0.32 0.07 0.32 -0.51 4.01 4.21 1obdA1 TYR 124 H 0.28 0.36 0.20 -0.55 8.29 8.57 1obdA1 TYR 124 HA -0.04 0.24 0.79 -0.75 4.56 4.79 1obdA1 TYR 124 HB2 -0.05 -0.12 -0.04 -0.04 3.06 2.81 1obdA1 TYR 124 HB3 0.25 0.10 -0.26 -0.04 2.98 3.04 1obdA1 TYR 124 HD2 0.15 0.15 -0.15 -0.04 7.15 7.26 1obdA1 TYR 124 HE2 -0.09 0.02 -0.10 -0.04 6.85 6.64 1obdA1 ILE 125 H -0.19 0.73 0.04 -0.55 8.25 8.28 1obdA1 ILE 125 HA 0.10 0.05 0.64 -0.75 4.18 4.22 1obdA1 ILE 125 HB -1.05 0.08 -0.08 -0.04 1.89 0.80 1obdA1 ILE 125 HG12 0.43 -0.12 -0.32 -0.04 1.49 1.44 1obdA1 ILE 125 HG13 0.25 -0.06 -0.20 -0.04 1.21 1.17 1obdA1 ILE 125 HG23 -0.17 0.01 -0.00 -0.04 0.93 0.73 1obdA1 ILE 125 HD13 -0.11 0.04 -0.20 -0.04 0.88 0.58 1obdA1 THR 126 H 0.24 0.30 0.23 -0.55 8.28 8.50 1obdA1 THR 126 HA 0.19 0.10 0.60 -0.75 4.39 4.51 1obdA1 THR 126 HB 0.44 0.16 -0.36 -0.04 4.32 4.53 1obdA1 THR 126 HG23 0.16 0.04 -0.23 -0.04 1.22 1.16 1obdA1 GLY 127 H 0.22 0.18 0.14 -0.55 8.43 8.42 1obdA1 GLY 127 HA2 0.17 0.11 0.35 -0.51 4.01 4.12 1obdA1 GLY 127 HA3 0.15 0.06 0.31 -0.51 4.01 4.03 1obdA1 SER 128 H 0.12 0.20 0.20 -0.55 8.46 8.43 1obdA1 SER 128 HA 0.11 0.08 0.44 -0.75 4.49 4.36 1obdA1 SER 128 HB2 0.05 0.05 0.10 -0.04 3.95 4.10 1obdA1 SER 128 HB3 0.07 0.04 0.13 -0.04 3.93 4.13 1obdA1 ALA 129 H 0.19 0.24 -0.11 -0.55 8.40 8.18 1obdA1 ALA 129 HA 0.21 0.03 0.51 -0.75 4.34 4.34 1obdA1 ALA 129 HB3 0.26 0.04 0.09 -0.04 1.41 1.76 1obdA1 TRP 130 H 0.39 0.33 -0.42 -0.55 7.97 7.72 1obdA1 TRP 130 HA 0.14 0.10 0.34 -0.75 4.62 4.45 1obdA1 TRP 130 HB2 0.09 -0.03 -0.27 -0.04 3.23 2.98 1obdA1 TRP 130 HB3 0.10 0.07 -0.13 -0.04 3.23 3.23 1obdA1 TRP 130 HD1 0.07 -0.01 -0.16 -0.04 7.22 7.08 1obdA1 TRP 130 HE1 0.05 0.03 -0.09 -0.04 10.20 10.15 1obdA1 TRP 130 HE3 0.00 -0.01 -0.20 -0.04 7.59 7.34 1obdA1 TRP 130 HZ2 0.06 0.04 -0.04 -0.04 7.44 7.46 1obdA1 TRP 130 HZ3 0.05 0.14 -0.46 -0.04 7.13 6.81 1obdA1 TRP 130 HH2 0.12 0.16 -0.02 -0.04 7.19 7.40 1obdA1 LYS 131 H 0.20 0.37 -0.24 -0.55 8.42 8.19 1obdA1 LYS 131 HA -0.14 0.04 0.30 -0.75 4.32 3.78 1obdA1 LYS 131 HB2 0.09 -0.02 0.04 -0.04 1.87 1.94 1obdA1 LYS 131 HB3 0.07 0.03 0.12 -0.04 1.79 1.97 1obdA1 LYS 131 HG2 -0.00 0.03 -0.24 -0.04 1.46 1.21 1obdA1 LYS 131 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1obdA1 LYS 131 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1obdA1 LYS 131 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 1obdA1 LYS 131 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 1obdA1 LYS 131 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1obdA1 GLU 132 H 0.05 0.48 -0.21 -0.55 8.60 8.38 1obdA1 GLU 132 HA -0.03 0.01 0.44 -0.75 4.29 3.96 1obdA1 GLU 132 HB2 0.03 -0.00 0.15 -0.04 2.09 2.22 1obdA1 GLU 132 HB3 0.09 0.13 0.22 -0.04 1.99 2.40 1obdA1 GLU 132 HG2 0.03 0.03 -0.21 -0.04 2.34 2.14 1obdA1 GLU 132 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.28 1obdA1 TYR 133 H 0.11 0.50 -0.16 -0.55 8.29 8.19 1obdA1 TYR 133 HA -0.06 -0.09 0.39 -0.75 4.56 4.05 1obdA1 TYR 133 HB2 0.06 0.07 -0.03 -0.04 3.06 3.12 1obdA1 TYR 133 HB3 -0.19 0.04 0.09 -0.04 2.98 2.88 1obdA1 TYR 133 HD2 -0.27 0.00 -0.28 -0.04 7.15 6.56 1obdA1 TYR 133 HE2 0.08 0.16 -0.10 -0.04 6.85 6.95 1obdA1 VAL 134 H -0.44 0.56 -0.17 -0.55 8.24 7.63 1obdA1 VAL 134 HA -0.53 0.03 0.40 -0.75 4.13 3.28 1obdA1 VAL 134 HB -0.44 0.07 0.09 -0.04 2.12 1.81 1obdA1 VAL 134 HG13 -0.21 -0.02 -0.08 -0.04 0.97 0.62 1obdA1 VAL 134 HG23 -1.24 0.02 -0.02 -0.04 0.95 -0.33 1obdA1 LYS 135 H -0.19 0.31 -0.31 -0.55 8.42 7.67 1obdA1 LYS 135 HA -0.13 0.06 0.46 -0.75 4.32 3.96 1obdA1 LYS 135 HB2 -0.09 0.00 0.11 -0.04 1.87 1.85 1obdA1 LYS 135 HB3 -0.08 0.04 0.18 -0.04 1.79 1.89 1obdA1 LYS 135 HG2 -0.06 -0.01 -0.10 -0.04 1.46 1.25 1obdA1 LYS 135 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.37 1obdA1 LYS 135 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.60 1obdA1 LYS 135 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1obdA1 LYS 135 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1obdA1 LYS 135 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1obdA1 THR 136 H -0.13 0.55 0.13 -0.55 8.28 8.29 1obdA1 THR 136 HA -0.09 0.25 1.00 -0.75 4.39 4.79 1obdA1 THR 136 HB -0.04 -0.02 0.10 -0.04 4.32 4.31 1obdA1 THR 136 HG23 -0.05 -0.02 -0.16 -0.04 1.22 0.96 1obdA1 GLY 137 H -0.27 0.47 0.11 -0.55 8.43 8.19 1obdA1 GLY 137 HA2 -0.57 0.09 0.35 -0.51 4.01 3.37 1obdA1 GLY 137 HA3 -0.16 0.05 0.45 -0.51 4.01 3.83 1obdA1 THR 138 H 0.02 0.06 -0.36 -0.55 8.28 7.46 1obdA1 THR 138 HA 0.13 0.38 0.79 -0.75 4.39 4.94 1obdA1 THR 138 HB 0.06 -0.20 -0.45 -0.04 4.32 3.69 1obdA1 THR 138 HG23 0.02 0.06 -0.41 -0.04 1.22 0.85 1obdA1 VAL 139 H 0.10 0.66 0.07 -0.55 8.24 8.52 1obdA1 VAL 139 HA 0.17 0.09 0.67 -0.75 4.13 4.30 1obdA1 VAL 139 HB 0.06 0.08 0.07 -0.04 2.12 2.29 1obdA1 VAL 139 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 1obdA1 VAL 139 HG23 0.30 0.03 -0.21 -0.04 0.95 1.04 1obdA1 HIS 140 H 0.19 0.17 0.01 -0.55 8.41 8.23 1obdA1 HIS 140 HA -0.02 0.05 0.15 -0.75 4.63 4.05 1obdA1 HIS 140 HB2 -0.09 0.14 0.04 -0.04 3.26 3.32 1obdA1 HIS 140 HB3 -0.09 0.13 0.03 -0.04 3.20 3.24 1obdA1 HIS 140 HD2 -0.01 -0.14 -0.09 -0.04 6.97 6.69 1obdA1 HIS 140 HE1 -0.08 0.10 -0.17 -0.04 7.75 7.55 1obdA1 GLY 141 H 0.05 0.05 -0.47 -0.55 8.43 7.51 1obdA1 GLY 141 HA2 0.02 0.02 0.16 -0.51 4.01 3.70 1obdA1 GLY 141 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 1obdA1 LEU 142 H 0.05 0.50 -0.58 -0.55 8.37 7.79 1obdA1 LEU 142 HA 0.02 0.03 0.50 -0.75 4.35 4.14 1obdA1 LEU 142 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 1obdA1 LEU 142 HB3 -0.01 0.05 0.00 -0.04 1.64 1.65 1obdA1 LEU 142 HG 0.00 0.05 0.02 -0.04 1.64 1.67 1obdA1 LEU 142 HD13 -0.09 0.01 0.08 -0.04 0.93 0.89 1obdA1 LEU 142 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 1obdA1 LYS 143 H 0.03 0.08 0.19 -0.55 8.42 8.17 1obdA1 LYS 143 HA 0.07 0.13 0.44 -0.75 4.32 4.20 1obdA1 LYS 143 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1obdA1 LYS 143 HB3 0.04 -0.07 0.14 -0.04 1.79 1.86 1obdA1 LYS 143 HG2 0.05 -0.01 -0.19 -0.04 1.46 1.27 1obdA1 LYS 143 HG3 0.05 0.12 0.06 -0.04 1.46 1.65 1obdA1 LYS 143 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 1obdA1 LYS 143 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1obdA1 LYS 143 HE2 0.02 -0.02 0.05 -0.04 2.99 3.00 1obdA1 LYS 143 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1obdA1 GLN 144 H 0.15 0.51 0.35 -0.55 8.47 8.93 1obdA1 GLN 144 HA 0.12 0.13 0.86 -0.75 4.36 4.72 1obdA1 GLN 144 HB2 0.43 0.08 -0.03 -0.04 2.15 2.60 1obdA1 GLN 144 HB3 0.20 0.01 0.04 -0.04 2.02 2.22 1obdA1 GLN 144 HG2 0.19 0.09 -0.15 -0.04 2.40 2.49 1obdA1 GLN 144 HG3 0.26 -0.10 -0.21 -0.04 2.39 2.31 1obdA1 GLN 144 HE21 -0.07 -0.04 -0.12 -0.04 6.97 6.69 1obdA1 GLN 144 HE22 0.04 0.11 -0.22 -0.04 7.69 7.58 1obdA1 PRO 145 HA 0.10 0.01 0.55 -0.51 4.44 4.59 1obdA1 PRO 145 HB2 0.10 0.13 -0.03 -0.04 2.28 2.44 1obdA1 PRO 145 HB3 0.08 -0.00 0.12 -0.04 2.02 2.18 1obdA1 PRO 145 HG2 0.10 0.03 0.06 -0.04 2.03 2.17 1obdA1 PRO 145 HG3 0.09 0.03 0.09 -0.04 2.03 2.20 1obdA1 PRO 145 HD2 0.15 0.07 0.20 -0.04 3.68 4.06 1obdA1 PRO 145 HD3 0.11 0.15 0.18 -0.04 3.65 4.05 1obdA1 GLN 146 H 0.10 0.07 0.19 -0.55 8.47 8.28 1obdA1 GLN 146 HA 0.17 0.11 0.63 -0.75 4.36 4.52 1obdA1 GLN 146 HB2 0.05 0.02 0.15 -0.04 2.15 2.34 1obdA1 GLN 146 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 1obdA1 GLN 146 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 1obdA1 GLN 146 HG3 0.01 0.04 0.10 -0.04 2.39 2.50 1obdA1 GLN 146 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1obdA1 GLN 146 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1obdA1 GLY 147 H 0.19 0.17 0.14 -0.55 8.43 8.38 1obdA1 GLY 147 HA2 0.14 0.02 0.26 -0.51 4.01 3.92 1obdA1 GLY 147 HA3 0.10 0.09 0.25 -0.51 4.01 3.94 1obdA1 LEU 148 H 0.30 0.14 -0.29 -0.55 8.37 7.98 1obdA1 LEU 148 HA 0.06 0.06 0.50 -0.75 4.35 4.21 1obdA1 LEU 148 HB2 -0.27 -0.04 -0.05 -0.04 1.64 1.24 1obdA1 LEU 148 HB3 -0.11 0.02 -0.10 -0.04 1.64 1.41 1obdA1 LEU 148 HG 0.02 0.11 -0.16 -0.04 1.64 1.57 1obdA1 LEU 148 HD13 -0.36 -0.02 -0.08 -0.04 0.93 0.44 1obdA1 LEU 148 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.74 1obdA1 LYS 149 H 0.01 0.12 0.16 -0.55 8.42 8.15 1obdA1 LYS 149 HA 0.19 0.21 0.82 -0.75 4.32 4.79 1obdA1 LYS 149 HB2 -0.06 -0.03 0.04 -0.04 1.87 1.78 1obdA1 LYS 149 HB3 -0.09 -0.06 0.10 -0.04 1.79 1.71 1obdA1 LYS 149 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 1obdA1 LYS 149 HG3 0.10 0.08 -0.21 -0.04 1.46 1.39 1obdA1 LYS 149 HD2 0.04 0.06 -0.01 -0.04 1.69 1.74 1obdA1 LYS 149 HD3 0.04 -0.03 0.06 -0.04 1.68 1.71 1obdA1 LYS 149 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 1obdA1 LYS 149 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1obdA1 GLU 150 H -0.53 0.16 0.12 -0.55 8.60 7.80 1obdA1 GLU 150 HA -1.81 0.06 0.33 -0.75 4.29 2.11 1obdA1 GLU 150 HB2 -1.32 0.04 0.01 -0.04 2.09 0.78 1obdA1 GLU 150 HB3 -0.60 -0.03 -0.15 -0.04 1.99 1.16 1obdA1 GLU 150 HG2 -0.65 0.12 -0.21 -0.04 2.34 1.56 1obdA1 GLU 150 HG3 -1.83 -0.06 -0.02 -0.04 2.34 0.39 1obdA1 SER 151 H -0.40 0.48 0.34 -0.55 8.46 8.33 1obdA1 SER 151 HA 0.19 0.06 0.29 -0.75 4.49 4.28 1obdA1 SER 151 HB2 -0.30 0.15 0.18 -0.04 3.95 3.94 1obdA1 SER 151 HB3 -0.23 -0.09 0.10 -0.04 3.93 3.67 1obdA1 GLN 152 H -0.15 0.44 -0.25 -0.55 8.47 7.97 1obdA1 GLN 152 HA 0.12 0.01 0.44 -0.75 4.36 4.19 1obdA1 GLN 152 HB2 -0.07 -0.07 0.07 -0.04 2.15 2.03 1obdA1 GLN 152 HB3 -0.12 -0.01 0.05 -0.04 2.02 1.90 1obdA1 GLN 152 HG2 -0.06 0.35 -0.08 -0.04 2.40 2.57 1obdA1 GLN 152 HG3 0.00 -0.06 0.08 -0.04 2.39 2.38 1obdA1 GLN 152 HE21 0.01 0.01 -0.02 -0.04 6.97 6.94 1obdA1 GLN 152 HE22 -0.01 0.10 -0.01 -0.04 7.69 7.73 1obdA1 GLU 153 H 0.05 0.08 0.16 -0.55 8.60 8.34 1obdA1 GLU 153 HA -0.55 0.14 0.70 -0.75 4.29 3.82 1obdA1 GLU 153 HB2 -0.25 -0.08 0.12 -0.04 2.09 1.84 1obdA1 GLU 153 HB3 -0.12 -0.03 0.06 -0.04 1.99 1.85 1obdA1 GLU 153 HG2 -0.20 0.25 -0.04 -0.04 2.34 2.32 1obdA1 GLU 153 HG3 -0.76 0.11 0.08 -0.04 2.34 1.73 1obdA1 PHE 154 H -0.07 0.48 0.15 -0.55 8.34 8.35 1obdA1 PHE 154 HA -0.04 0.03 0.48 -0.75 4.62 4.33 1obdA1 PHE 154 HB2 -0.07 0.05 -0.14 -0.04 3.15 2.96 1obdA1 PHE 154 HB3 -0.04 0.02 -0.02 -0.04 3.06 2.99 1obdA1 PHE 154 HD2 -0.04 0.01 -0.34 -0.04 7.28 6.87 1obdA1 PHE 154 HE2 -0.03 0.01 -0.26 -0.04 7.38 7.06 1obdA1 PHE 154 HZ 0.02 -0.11 -0.15 -0.04 7.32 7.04 1obdA1 PRO 155 HA 0.04 0.06 0.41 -0.51 4.44 4.44 1obdA1 PRO 155 HB2 0.06 0.01 0.04 -0.04 2.28 2.35 1obdA1 PRO 155 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 1obdA1 PRO 155 HG2 0.08 0.01 0.09 -0.04 2.03 2.18 1obdA1 PRO 155 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 1obdA1 PRO 155 HD2 0.23 0.09 0.18 -0.04 3.68 4.15 1obdA1 PRO 155 HD3 0.14 0.12 0.19 -0.04 3.65 4.06 1obdA1 GLU 156 H 0.08 0.21 -0.18 -0.55 8.60 8.16 1obdA1 GLU 156 HA 0.04 0.17 0.62 -0.75 4.29 4.36 1obdA1 GLU 156 HB2 0.01 0.00 -0.05 -0.04 2.09 2.01 1obdA1 GLU 156 HB3 0.02 0.00 0.03 -0.04 1.99 1.99 1obdA1 GLU 156 HG2 0.02 -0.08 -0.35 -0.04 2.34 1.89 1obdA1 GLU 156 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 1obdA1 PRO 157 HA -0.01 0.25 0.64 -0.51 4.44 4.81 1obdA1 PRO 157 HB2 0.11 -0.03 -0.06 -0.04 2.28 2.26 1obdA1 PRO 157 HB3 0.04 -0.03 -0.15 -0.04 2.02 1.84 1obdA1 PRO 157 HG2 0.25 0.02 0.04 -0.04 2.03 2.29 1obdA1 PRO 157 HG3 0.23 0.06 0.05 -0.04 2.03 2.33 1obdA1 PRO 157 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 1obdA1 PRO 157 HD3 0.06 0.17 0.16 -0.04 3.65 4.00 1obdA1 ILE 158 H -0.23 0.49 0.33 -0.55 8.25 8.29 1obdA1 ILE 158 HA -0.08 0.18 1.04 -0.75 4.18 4.56 1obdA1 ILE 158 HB -0.23 0.07 -0.06 -0.04 1.89 1.62 1obdA1 ILE 158 HG12 -0.96 0.10 0.09 -0.04 1.49 0.68 1obdA1 ILE 158 HG13 -0.47 -0.14 0.00 -0.04 1.21 0.56 1obdA1 ILE 158 HG23 -0.24 0.07 -0.13 -0.04 0.93 0.58 1obdA1 ILE 158 HD13 -0.71 -0.00 -0.08 -0.04 0.88 0.04 1obdA1 PHE 159 H 0.10 0.16 0.16 -0.55 8.34 8.21 1obdA1 PHE 159 HA -0.10 0.19 0.73 -0.75 4.62 4.68 1obdA1 PHE 159 HB2 -0.05 0.05 0.13 -0.04 3.15 3.24 1obdA1 PHE 159 HB3 -0.07 -0.03 0.22 -0.04 3.06 3.14 1obdA1 PHE 159 HD2 -0.02 0.03 -0.02 -0.04 7.28 7.23 1obdA1 PHE 159 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.27 1obdA1 PHE 159 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 1obdA1 THR 160 H -0.31 0.73 0.21 -0.55 8.28 8.36 1obdA1 THR 160 HA -0.64 0.19 0.88 -0.75 4.39 4.06 1obdA1 THR 160 HB -2.03 -0.02 0.03 -0.04 4.32 2.26 1obdA1 THR 160 HG23 -0.40 0.02 -0.32 -0.04 1.22 0.47 1obdA1 PRO 161 HA -0.14 0.09 0.59 -0.51 4.44 4.47 1obdA1 PRO 161 HB2 -0.04 0.02 -0.05 -0.04 2.28 2.16 1obdA1 PRO 161 HB3 -0.13 -0.01 0.06 -0.04 2.02 1.90 1obdA1 PRO 161 HG2 -0.17 0.09 -0.37 -0.04 2.03 1.54 1obdA1 PRO 161 HG3 -0.40 -0.05 -0.12 -0.04 2.03 1.42 1obdA1 PRO 161 HD2 -0.49 0.17 0.12 -0.04 3.68 3.44 1obdA1 PRO 161 HD3 -1.94 0.09 -0.15 -0.04 3.65 1.61 1obdA1 SER 162 H 0.03 0.58 0.45 -0.55 8.46 8.97 1obdA1 SER 162 HA 0.02 0.23 0.89 -0.75 4.49 4.89 1obdA1 SER 162 HB2 0.07 0.02 -0.10 -0.04 3.95 3.90 1obdA1 SER 162 HB3 0.04 -0.03 0.02 -0.04 3.93 3.91 1obdA1 THR 163 H 0.01 0.64 0.31 -0.55 8.28 8.68 1obdA1 THR 163 HA 0.03 0.08 0.92 -0.75 4.39 4.66 1obdA1 THR 163 HB 0.01 0.00 0.16 -0.04 4.32 4.44 1obdA1 THR 163 HG23 0.02 0.08 -0.02 -0.04 1.22 1.26 1obdA1 LYS 164 H 0.02 0.12 0.06 -0.55 8.42 8.07 1obdA1 LYS 164 HA 0.01 -0.01 0.21 -0.75 4.32 3.78 1obdA1 LYS 164 HB2 0.01 0.13 -0.14 -0.04 1.87 1.84 1obdA1 LYS 164 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.71 1obdA1 LYS 164 HG2 0.02 0.02 -0.05 -0.04 1.46 1.40 1obdA1 LYS 164 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.37 1obdA1 LYS 164 HD2 0.02 -0.02 0.08 -0.04 1.69 1.73 1obdA1 LYS 164 HD3 0.03 0.05 -0.04 -0.04 1.68 1.67 1obdA1 LYS 164 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 1obdA1 LYS 164 HE3 0.04 0.15 -0.27 -0.04 2.99 2.87 1obdA1 ALA 165 H 0.01 0.08 -1.36 -0.55 8.40 6.57 1obdA1 ALA 165 HA 0.00 0.18 0.51 -0.75 4.34 4.28 1obdA1 ALA 165 HB3 0.01 0.06 0.60 -0.04 1.41 2.03 1obdA1 ASP 171 HA 0.00 0.03 0.46 -0.75 4.63 4.36 1obdA1 ASP 171 HB2 0.01 -0.04 -0.09 -0.04 2.71 2.54 1obdA1 ASP 171 HB3 0.01 0.03 -0.14 -0.04 2.70 2.56 1obdA1 GLU 172 H -0.01 0.62 0.23 -0.55 8.60 8.90 1obdA1 GLU 172 HA -0.04 0.14 0.86 -0.75 4.29 4.50 1obdA1 GLU 172 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.15 1obdA1 GLU 172 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 1obdA1 GLU 172 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.22 1obdA1 GLU 172 HG3 -0.01 -0.00 -0.24 -0.04 2.34 2.04 1obdA1 ASN 173 H -0.11 0.16 0.15 -0.55 8.53 8.18 1obdA1 ASN 173 HA -0.16 0.16 0.73 -0.75 4.76 4.75 1obdA1 ASN 173 HB2 -0.34 -0.04 0.15 -0.04 2.88 2.61 1obdA1 ASN 173 HB3 -1.29 0.02 -0.01 -0.04 2.79 1.47 1obdA1 ASN 173 HD21 0.01 -0.10 -0.04 -0.04 7.03 6.85 1obdA1 ASN 173 HD22 -0.20 -0.02 -0.03 -0.04 7.74 7.45 1obdA1 ILE 174 H 0.00 0.75 0.33 -0.55 8.25 8.78 1obdA1 ILE 174 HA -0.05 0.12 0.87 -0.75 4.18 4.37 1obdA1 ILE 174 HB -0.00 -0.11 0.01 -0.04 1.89 1.75 1obdA1 ILE 174 HG12 0.01 -0.02 -0.32 -0.04 1.49 1.12 1obdA1 ILE 174 HG13 -0.00 0.04 -0.35 -0.04 1.21 0.86 1obdA1 ILE 174 HG23 -0.02 0.02 -0.26 -0.04 0.93 0.64 1obdA1 ILE 174 HD13 0.02 -0.02 -0.26 -0.04 0.88 0.58 1obdA1 SER 175 H -0.00 0.05 0.14 -0.55 8.46 8.09 1obdA1 SER 175 HA 0.02 0.39 0.80 -0.75 4.49 4.94 1obdA1 SER 175 HB2 0.01 0.07 0.19 -0.04 3.95 4.18 1obdA1 SER 175 HB3 0.01 0.11 0.14 -0.04 3.93 4.14 1obdA1 PRO 176 HA 0.10 0.08 0.55 -0.51 4.44 4.66 1obdA1 PRO 176 HB2 0.08 -0.01 0.09 -0.04 2.28 2.39 1obdA1 PRO 176 HB3 0.25 0.05 0.10 -0.04 2.02 2.37 1obdA1 PRO 176 HG2 0.02 0.08 0.15 -0.04 2.03 2.24 1obdA1 PRO 176 HG3 -0.11 0.17 0.15 -0.04 2.03 2.20 1obdA1 PRO 176 HD2 -0.01 0.08 0.29 -0.04 3.68 4.00 1obdA1 PRO 176 HD3 -0.08 0.28 0.33 -0.04 3.65 4.14 1obdA1 ALA 177 H 0.03 0.17 -0.18 -0.55 8.40 7.87 1obdA1 ALA 177 HA 0.04 0.09 0.34 -0.75 4.34 4.06 1obdA1 ALA 177 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1obdA1 GLN 178 H 0.02 0.11 -0.25 -0.55 8.47 7.80 1obdA1 GLN 178 HA 0.02 0.07 0.48 -0.75 4.36 4.18 1obdA1 GLN 178 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 1obdA1 GLN 178 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 1obdA1 GLN 178 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 1obdA1 GLN 178 HG3 0.02 0.04 -0.23 -0.04 2.39 2.17 1obdA1 GLN 178 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1obdA1 GLN 178 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 1obdA1 ALA 179 H 0.05 0.49 -0.21 -0.55 8.40 8.19 1obdA1 ALA 179 HA 0.07 0.06 0.47 -0.75 4.34 4.19 1obdA1 ALA 179 HB3 0.17 0.04 0.05 -0.04 1.41 1.63 1obdA1 ALA 180 H 0.07 0.47 -0.28 -0.55 8.40 8.12 1obdA1 ALA 180 HA 0.04 0.09 0.15 -0.75 4.34 3.87 1obdA1 ALA 180 HB3 0.03 0.01 0.01 -0.04 1.41 1.43 1obdA1 GLU 181 H 0.03 0.43 -0.19 -0.55 8.60 8.33 1obdA1 GLU 181 HA 0.02 -0.02 0.55 -0.75 4.29 4.08 1obdA1 GLU 181 HB2 0.02 0.17 0.16 -0.04 2.09 2.40 1obdA1 GLU 181 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 1obdA1 GLU 181 HG2 0.02 0.16 0.09 -0.04 2.34 2.57 1obdA1 GLU 181 HG3 0.01 -0.05 0.01 -0.04 2.34 2.28 1obdA1 LEU 182 H 0.04 0.41 -0.28 -0.55 8.37 7.99 1obdA1 LEU 182 HA 0.02 0.05 0.53 -0.75 4.35 4.21 1obdA1 LEU 182 HB2 0.05 0.07 0.15 -0.04 1.64 1.86 1obdA1 LEU 182 HB3 0.04 0.02 0.03 -0.04 1.64 1.68 1obdA1 LEU 182 HG 0.03 0.12 0.02 -0.04 1.64 1.77 1obdA1 LEU 182 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1obdA1 LEU 182 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1obdA1 VAL 183 H 0.04 0.38 -0.06 -0.55 8.24 8.04 1obdA1 VAL 183 HA 0.03 0.27 1.04 -0.75 4.13 4.71 1obdA1 VAL 183 HB 0.03 -0.07 0.08 -0.04 2.12 2.12 1obdA1 VAL 183 HG13 0.05 -0.00 -0.29 -0.04 0.97 0.69 1obdA1 VAL 183 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 1obdA1 GLY 184 H 0.02 0.45 -0.08 -0.55 8.43 8.27 1obdA1 GLY 184 HA2 0.01 0.06 0.42 -0.51 4.01 3.99 1obdA1 GLY 184 HA3 0.00 0.10 0.78 -0.51 4.01 4.38 1obdA1 GLU 185 H 0.00 0.19 0.16 -0.55 8.60 8.41 1obdA1 GLU 185 HA 0.01 0.07 0.41 -0.75 4.29 4.03 1obdA1 GLU 185 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1obdA1 GLU 185 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.05 1obdA1 GLU 185 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1obdA1 GLU 185 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1obdA1 ASP 186 H -0.02 0.11 -0.06 -0.55 8.40 7.89 1obdA1 ASP 186 HA -0.04 0.12 0.33 -0.75 4.63 4.29 1obdA1 ASP 186 HB2 -0.02 0.01 0.08 -0.04 2.71 2.73 1obdA1 ASP 186 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 1obdA1 LEU 187 H -0.03 0.09 -0.28 -0.55 8.37 7.61 1obdA1 LEU 187 HA -0.07 0.06 0.37 -0.75 4.35 3.96 1obdA1 LEU 187 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 1obdA1 LEU 187 HB3 -0.02 0.25 -0.01 -0.04 1.64 1.82 1obdA1 LEU 187 HG -0.04 -0.04 -0.19 -0.04 1.64 1.33 1obdA1 LEU 187 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1obdA1 LEU 187 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.88 1obdA1 SER 188 H -0.02 0.62 -0.25 -0.55 8.46 8.26 1obdA1 SER 188 HA -0.06 0.02 0.41 -0.75 4.49 4.10 1obdA1 SER 188 HB2 0.03 0.14 -0.15 -0.04 3.95 3.93 1obdA1 SER 188 HB3 0.01 0.00 -0.06 -0.04 3.93 3.84 1obdA1 ARG 189 H -0.07 0.52 -0.26 -0.55 8.46 8.10 1obdA1 ARG 189 HA -0.15 0.01 0.47 -0.75 4.34 3.91 1obdA1 ARG 189 HB2 -0.05 0.02 0.12 -0.04 1.90 1.94 1obdA1 ARG 189 HB3 -0.07 0.12 0.19 -0.04 1.80 1.99 1obdA1 ARG 189 HG2 -0.08 -0.00 -0.16 -0.04 1.67 1.38 1obdA1 ARG 189 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.56 1obdA1 ARG 189 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1obdA1 ARG 189 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 1obdA1 ARG 190 H -0.13 0.50 -0.16 -0.55 8.46 8.13 1obdA1 ARG 190 HA -0.15 0.02 0.39 -0.75 4.34 3.84 1obdA1 ARG 190 HB2 -0.14 0.09 0.17 -0.04 1.90 1.98 1obdA1 ARG 190 HB3 -0.16 -0.03 0.02 -0.04 1.80 1.59 1obdA1 ARG 190 HG2 -0.09 -0.02 0.04 -0.04 1.67 1.55 1obdA1 ARG 190 HG3 -0.09 0.07 0.07 -0.04 1.67 1.69 1obdA1 ARG 190 HD2 -0.06 -0.04 -0.04 -0.04 3.22 3.03 1obdA1 ARG 190 HD3 -0.08 -0.04 -0.10 -0.04 3.22 2.96 1obdA1 VAL 191 H -0.24 0.62 -0.12 -0.55 8.24 7.95 1obdA1 VAL 191 HA -0.56 0.04 0.39 -0.75 4.13 3.25 1obdA1 VAL 191 HB -0.50 -0.06 0.00 -0.04 2.12 1.52 1obdA1 VAL 191 HG13 -0.24 0.06 -0.03 -0.04 0.97 0.71 1obdA1 VAL 191 HG23 -0.17 0.02 -0.07 -0.04 0.95 0.69 1obdA1 ALA 192 H -0.50 0.57 -0.20 -0.55 8.40 7.72 1obdA1 ALA 192 HA -0.76 -0.02 0.39 -0.75 4.34 3.19 1obdA1 ALA 192 HB3 -0.90 0.02 0.11 -0.04 1.41 0.60 1obdA1 GLU 193 H -0.24 0.60 -0.11 -0.55 8.60 8.30 1obdA1 GLU 193 HA -0.10 0.01 0.43 -0.75 4.29 3.88 1obdA1 GLU 193 HB2 -0.13 0.00 0.16 -0.04 2.09 2.07 1obdA1 GLU 193 HB3 -0.09 0.00 0.05 -0.04 1.99 1.91 1obdA1 GLU 193 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.22 1obdA1 GLU 193 HG3 -0.13 0.13 0.11 -0.04 2.34 2.42 1obdA1 LEU 194 H -0.23 0.56 -0.14 -0.55 8.37 8.01 1obdA1 LEU 194 HA -0.12 0.04 0.42 -0.75 4.35 3.93 1obdA1 LEU 194 HB2 -0.23 0.03 0.13 -0.04 1.64 1.53 1obdA1 LEU 194 HB3 -0.42 0.05 0.16 -0.04 1.64 1.38 1obdA1 LEU 194 HG -0.18 -0.05 -0.24 -0.04 1.64 1.13 1obdA1 LEU 194 HD13 -0.10 0.00 0.05 -0.04 0.93 0.85 1obdA1 LEU 194 HD23 -0.34 -0.01 -0.06 -0.04 0.89 0.44 1obdA1 ALA 195 H -0.19 0.71 -0.12 -0.55 8.40 8.26 1obdA1 ALA 195 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1obdA1 ALA 195 HB3 0.28 0.01 0.01 -0.04 1.41 1.66 1obdA1 VAL 196 H 0.00 0.58 -0.23 -0.55 8.24 8.04 1obdA1 VAL 196 HA 0.16 -0.04 0.37 -0.75 4.13 3.86 1obdA1 VAL 196 HB 0.00 0.12 0.11 -0.04 2.12 2.31 1obdA1 VAL 196 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1obdA1 VAL 196 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1obdA1 LYS 197 H 0.00 0.51 -0.17 -0.55 8.42 8.21 1obdA1 LYS 197 HA 0.03 -0.01 0.48 -0.75 4.32 4.06 1obdA1 LYS 197 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 1obdA1 LYS 197 HB3 -0.03 0.16 0.22 -0.04 1.79 2.09 1obdA1 LYS 197 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.22 1obdA1 LYS 197 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 1obdA1 LYS 197 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.60 1obdA1 LYS 197 HD3 -0.05 0.04 0.03 -0.04 1.68 1.66 1obdA1 LYS 197 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 1obdA1 LYS 197 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 1obdA1 LEU 198 H 0.01 0.63 -0.08 -0.55 8.37 8.38 1obdA1 LEU 198 HA 0.01 0.04 0.35 -0.75 4.35 4.00 1obdA1 LEU 198 HB2 -0.19 0.02 0.09 -0.04 1.64 1.51 1obdA1 LEU 198 HB3 -0.11 -0.05 -0.03 -0.04 1.64 1.41 1obdA1 LEU 198 HG -0.10 0.26 0.01 -0.04 1.64 1.77 1obdA1 LEU 198 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.52 1obdA1 LEU 198 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.71 1obdA1 TYR 199 H 0.34 0.71 -0.07 -0.55 8.29 8.71 1obdA1 TYR 199 HA 0.10 -0.04 0.38 -0.75 4.56 4.25 1obdA1 TYR 199 HB2 0.19 -0.04 0.03 -0.04 3.06 3.20 1obdA1 TYR 199 HB3 0.12 0.13 0.10 -0.04 2.98 3.28 1obdA1 TYR 199 HD2 -0.06 0.02 -0.16 -0.04 7.15 6.92 1obdA1 TYR 199 HE2 -0.05 0.00 -0.21 -0.04 6.85 6.55 1obdA1 SER 200 H 0.15 0.67 -0.18 -0.55 8.46 8.56 1obdA1 SER 200 HA -0.16 -0.03 0.32 -0.75 4.49 3.86 1obdA1 SER 200 HB2 0.04 0.09 0.15 -0.04 3.95 4.20 1obdA1 SER 200 HB3 0.02 -0.06 0.04 -0.04 3.93 3.89 1obdA1 LYS 201 H 0.03 0.55 -0.15 -0.55 8.42 8.29 1obdA1 LYS 201 HA 0.08 -0.01 0.41 -0.75 4.32 4.04 1obdA1 LYS 201 HB2 0.04 0.04 0.14 -0.04 1.87 2.04 1obdA1 LYS 201 HB3 0.09 0.11 0.15 -0.04 1.79 2.11 1obdA1 LYS 201 HG2 0.33 -0.00 -0.19 -0.04 1.46 1.56 1obdA1 LYS 201 HG3 0.09 -0.06 0.05 -0.04 1.46 1.51 1obdA1 LYS 201 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.55 1obdA1 LYS 201 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 1obdA1 LYS 201 HE2 -0.91 0.09 -0.03 -0.04 2.99 2.09 1obdA1 LYS 201 HE3 -0.41 -0.05 0.00 -0.04 2.99 2.49 1obdA1 CYS 202 H -0.01 0.52 -0.15 -0.55 8.50 8.31 1obdA1 CYS 202 HA 0.26 0.06 0.50 -0.75 4.58 4.64 1obdA1 CYS 202 HB2 -0.34 0.05 0.10 -0.04 2.97 2.73 1obdA1 CYS 202 HB3 -1.00 -0.06 0.00 -0.04 2.97 1.87 1obdA1 LYS 203 H -0.38 0.84 0.03 -0.55 8.42 8.36 1obdA1 LYS 203 HA -0.25 -0.07 0.55 -0.75 4.32 3.80 1obdA1 LYS 203 HB2 -1.14 -0.00 0.10 -0.04 1.87 0.78 1obdA1 LYS 203 HB3 -0.48 0.11 0.15 -0.04 1.79 1.53 1obdA1 LYS 203 HG2 -0.11 -0.15 0.08 -0.04 1.46 1.24 1obdA1 LYS 203 HG3 -0.05 0.04 0.01 -0.04 1.46 1.41 1obdA1 LYS 203 HD2 -0.06 0.06 -0.41 -0.04 1.69 1.24 1obdA1 LYS 203 HD3 0.08 -0.06 -0.10 -0.04 1.68 1.56 1obdA1 LYS 203 HE2 0.08 -0.03 -0.03 -0.04 2.99 2.97 1obdA1 LYS 203 HE3 -0.12 0.04 0.01 -0.04 2.99 2.88 1obdA1 ASP 204 H -0.04 0.60 -0.17 -0.55 8.40 8.25 1obdA1 ASP 204 HA 0.00 -0.02 0.36 -0.75 4.63 4.22 1obdA1 ASP 204 HB2 0.08 0.14 0.18 -0.04 2.71 3.07 1obdA1 ASP 204 HB3 0.06 -0.06 0.03 -0.04 2.70 2.69 1obdA1 TYR 205 H 0.24 0.47 -0.13 -0.55 8.29 8.32 1obdA1 TYR 205 HA 0.07 -0.00 0.49 -0.75 4.56 4.37 1obdA1 TYR 205 HB2 0.29 0.01 0.15 -0.04 3.06 3.46 1obdA1 TYR 205 HB3 0.14 0.07 0.23 -0.04 2.98 3.38 1obdA1 TYR 205 HD2 0.13 -0.03 -0.03 -0.04 7.15 7.18 1obdA1 TYR 205 HE2 -0.18 0.01 0.04 -0.04 6.85 6.68 1obdA1 ALA 206 H 0.17 0.63 -0.06 -0.55 8.40 8.60 1obdA1 ALA 206 HA -0.12 0.04 0.42 -0.75 4.34 3.93 1obdA1 ALA 206 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1obdA1 LYS 207 H -0.06 0.55 -0.13 -0.55 8.42 8.22 1obdA1 LYS 207 HA -0.09 -0.02 0.32 -0.75 4.32 3.78 1obdA1 LYS 207 HB2 -0.05 0.02 0.14 -0.04 1.87 1.94 1obdA1 LYS 207 HB3 -0.03 0.13 0.16 -0.04 1.79 2.01 1obdA1 LYS 207 HG2 -0.02 0.00 -0.14 -0.04 1.46 1.26 1obdA1 LYS 207 HG3 -0.04 -0.09 -0.03 -0.04 1.46 1.26 1obdA1 LYS 207 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1obdA1 LYS 207 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 1obdA1 LYS 207 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1obdA1 LYS 207 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1obdA1 GLU 208 H -0.09 0.48 -0.20 -0.55 8.60 8.24 1obdA1 GLU 208 HA -0.06 -0.02 0.41 -0.75 4.29 3.87 1obdA1 GLU 208 HB2 -0.05 -0.01 0.15 -0.04 2.09 2.14 1obdA1 GLU 208 HB3 -0.16 0.18 0.15 -0.04 1.99 2.12 1obdA1 GLU 208 HG2 -0.08 0.01 -0.02 -0.04 2.34 2.21 1obdA1 GLU 208 HG3 -0.04 -0.07 0.08 -0.04 2.34 2.27 1obdA1 LYS 209 H -0.22 0.34 -0.35 -0.55 8.42 7.64 1obdA1 LYS 209 HA -0.14 0.08 0.76 -0.75 4.32 4.27 1obdA1 LYS 209 HB2 -0.23 0.05 0.10 -0.04 1.87 1.75 1obdA1 LYS 209 HB3 -0.18 -0.07 0.09 -0.04 1.79 1.59 1obdA1 LYS 209 HG2 -0.62 0.12 0.06 -0.04 1.46 0.97 1obdA1 LYS 209 HG3 -0.51 0.01 0.04 -0.04 1.46 0.95 1obdA1 LYS 209 HD2 -0.20 0.06 0.12 -0.04 1.69 1.63 1obdA1 LYS 209 HD3 -0.23 -0.07 -0.02 -0.04 1.68 1.33 1obdA1 LYS 209 HE2 -0.34 0.10 0.05 -0.04 2.99 2.76 1obdA1 LYS 209 HE3 -0.14 -0.06 0.02 -0.04 2.99 2.77 1obdA1 GLY 210 H -0.08 0.56 -0.34 -0.55 8.43 8.02 1obdA1 GLY 210 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 1obdA1 GLY 210 HA3 -0.01 0.05 0.62 -0.51 4.01 4.16 1obdA1 ILE 211 H -0.12 0.65 -0.05 -0.55 8.25 8.18 1obdA1 ILE 211 HA -0.06 0.07 1.00 -0.75 4.18 4.44 1obdA1 ILE 211 HB -0.26 0.07 0.01 -0.04 1.89 1.67 1obdA1 ILE 211 HG12 -0.17 -0.05 -0.08 -0.04 1.49 1.15 1obdA1 ILE 211 HG13 -0.09 0.08 -0.36 -0.04 1.21 0.80 1obdA1 ILE 211 HG23 -0.65 -0.03 -0.26 -0.04 0.93 -0.05 1obdA1 ILE 211 HD13 -0.24 -0.01 -0.05 -0.04 0.88 0.54 1obdA1 ILE 212 H -0.06 0.44 0.10 -0.55 8.25 8.18 1obdA1 ILE 212 HA -0.20 0.19 0.80 -0.75 4.18 4.22 1obdA1 ILE 212 HB 0.03 -0.09 0.00 -0.04 1.89 1.79 1obdA1 ILE 212 HG12 -0.20 0.08 -0.09 -0.04 1.49 1.23 1obdA1 ILE 212 HG13 -0.10 -0.06 -0.22 -0.04 1.21 0.79 1obdA1 ILE 212 HG23 -0.69 -0.00 -0.30 -0.04 0.93 -0.10 1obdA1 ILE 212 HD13 -0.47 0.02 -0.09 -0.04 0.88 0.30 1obdA1 ILE 213 H -0.26 0.29 0.05 -0.55 8.25 7.78 1obdA1 ILE 213 HA -0.37 0.15 0.82 -0.75 4.18 4.03 1obdA1 ILE 213 HB -0.24 0.02 0.12 -0.04 1.89 1.74 1obdA1 ILE 213 HG12 -1.08 -0.04 -0.18 -0.04 1.49 0.14 1obdA1 ILE 213 HG13 -0.49 0.03 -0.21 -0.04 1.21 0.50 1obdA1 ILE 213 HG23 -0.06 -0.03 -0.19 -0.04 0.93 0.61 1obdA1 ILE 213 HD13 -0.25 0.02 -0.13 -0.04 0.88 0.48 1obdA1 ALA 214 H -0.65 0.67 0.24 -0.55 8.40 8.11 1obdA1 ALA 214 HA -0.40 0.07 0.27 -0.75 4.34 3.53 1obdA1 ALA 214 HB3 -1.49 -0.02 0.01 -0.04 1.41 -0.12 1obdA1 ASP 215 H -0.18 0.27 0.07 -0.55 8.40 8.01 1obdA1 ASP 215 HA -0.28 0.22 0.71 -0.75 4.63 4.53 1obdA1 ASP 215 HB2 -0.15 0.11 0.13 -0.04 2.71 2.75 1obdA1 ASP 215 HB3 -0.10 0.06 0.13 -0.04 2.70 2.75 1obdA1 THR 216 H -0.28 0.63 0.40 -0.55 8.28 8.47 1obdA1 THR 216 HA -0.18 0.13 0.75 -0.75 4.39 4.33 1obdA1 THR 216 HB -0.13 0.02 -0.30 -0.04 4.32 3.87 1obdA1 THR 216 HG23 -0.75 0.01 -0.16 -0.04 1.22 0.28 1obdA1 LYS 217 H -0.24 0.61 0.29 -0.55 8.42 8.52 1obdA1 LYS 217 HA -0.15 0.15 0.84 -0.75 4.32 4.41 1obdA1 LYS 217 HB2 -0.08 -0.05 -0.05 -0.04 1.87 1.65 1obdA1 LYS 217 HB3 -0.09 0.02 0.18 -0.04 1.79 1.85 1obdA1 LYS 217 HG2 -0.03 0.02 -0.31 -0.04 1.46 1.10 1obdA1 LYS 217 HG3 -0.02 -0.03 -0.21 -0.04 1.46 1.17 1obdA1 LYS 217 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 1obdA1 LYS 217 HD3 -0.02 -0.00 -0.11 -0.04 1.68 1.51 1obdA1 LYS 217 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.85 1obdA1 LYS 217 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 1obdA1 PHE 218 H -0.02 0.72 0.23 -0.55 8.34 8.72 1obdA1 PHE 218 HA -0.18 0.24 1.00 -0.75 4.62 4.92 1obdA1 PHE 218 HB2 -0.04 0.02 0.08 -0.04 3.15 3.17 1obdA1 PHE 218 HB3 -0.73 0.05 -0.02 -0.04 3.06 2.31 1obdA1 PHE 218 HD2 -0.04 0.06 0.00 -0.04 7.28 7.26 1obdA1 PHE 218 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.30 1obdA1 PHE 218 HZ -0.03 0.02 -0.21 -0.04 7.32 7.06 1obdA1 GLU 219 H -0.13 0.33 0.19 -0.55 8.60 8.45 1obdA1 GLU 219 HA 0.00 0.23 0.79 -0.75 4.29 4.55 1obdA1 GLU 219 HB2 -0.01 -0.08 -0.03 -0.04 2.09 1.92 1obdA1 GLU 219 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 1obdA1 GLU 219 HG2 0.05 0.20 0.16 -0.04 2.34 2.70 1obdA1 GLU 219 HG3 0.02 -0.06 -0.27 -0.04 2.34 1.98 1obdA1 PHE 220 H 0.14 0.30 0.25 -0.55 8.34 8.47 1obdA1 PHE 220 HA -0.03 0.29 1.11 -0.75 4.62 5.23 1obdA1 PHE 220 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.10 1obdA1 PHE 220 HB3 -0.05 0.10 0.06 -0.04 3.06 3.13 1obdA1 PHE 220 HD2 -0.04 0.04 -0.24 -0.04 7.28 7.00 1obdA1 PHE 220 HE2 -0.10 0.02 -0.13 -0.04 7.38 7.13 1obdA1 PHE 220 HZ -0.48 -0.00 -0.12 -0.04 7.32 6.68 1obdA1 GLY 221 H 0.07 0.63 0.30 -0.55 8.43 8.89 1obdA1 GLY 221 HA2 0.08 0.08 0.95 -0.51 4.01 4.60 1obdA1 GLY 221 HA3 0.03 0.00 0.25 -0.51 4.01 3.78 1obdA1 ILE 222 H 0.05 0.67 0.23 -0.55 8.25 8.64 1obdA1 ILE 222 HA -0.03 0.27 0.99 -0.75 4.18 4.66 1obdA1 ILE 222 HB 0.02 0.00 -0.03 -0.04 1.89 1.83 1obdA1 ILE 222 HG12 -0.01 0.03 -0.19 -0.04 1.49 1.28 1obdA1 ILE 222 HG13 0.02 -0.06 -0.38 -0.04 1.21 0.75 1obdA1 ILE 222 HG23 -0.01 -0.01 -0.33 -0.04 0.93 0.53 1obdA1 ILE 222 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1obdA1 ASP 223 H -0.03 0.75 0.18 -0.55 8.40 8.75 1obdA1 ASP 223 HA 0.09 0.11 0.85 -0.75 4.63 4.93 1obdA1 ASP 223 HB2 0.02 0.11 0.05 -0.04 2.71 2.86 1obdA1 ASP 223 HB3 -0.01 -0.04 0.21 -0.04 2.70 2.82 1obdA1 GLU 224 H 0.03 0.26 0.10 -0.55 8.60 8.45 1obdA1 GLU 224 HA 0.00 0.11 0.30 -0.75 4.29 3.95 1obdA1 GLU 224 HB2 0.02 0.00 0.09 -0.04 2.09 2.15 1obdA1 GLU 224 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1obdA1 GLU 224 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1obdA1 GLU 224 HG3 0.03 0.03 -0.05 -0.04 2.34 2.30 1obdA1 LYS 225 H 0.01 0.04 -0.17 -0.55 8.42 7.75 1obdA1 LYS 225 HA -0.00 0.14 0.49 -0.75 4.32 4.20 1obdA1 LYS 225 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 1obdA1 LYS 225 HB3 -0.00 0.06 0.03 -0.04 1.79 1.83 1obdA1 LYS 225 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1obdA1 LYS 225 HG3 0.00 -0.08 0.04 -0.04 1.46 1.38 1obdA1 LYS 225 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1obdA1 LYS 225 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1obdA1 LYS 225 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 1obdA1 LYS 225 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1obdA1 THR 226 H -0.00 0.05 -0.27 -0.55 8.28 7.52 1obdA1 THR 226 HA -0.01 0.26 0.89 -0.75 4.39 4.77 1obdA1 THR 226 HB -0.02 0.05 0.08 -0.04 4.32 4.40 1obdA1 THR 226 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1obdA1 ASN 227 H -0.01 0.11 -0.15 -0.55 8.53 7.94 1obdA1 ASN 227 HA -0.02 -0.01 0.26 -0.75 4.76 4.25 1obdA1 ASN 227 HB2 -0.02 0.01 -0.13 -0.04 2.88 2.70 1obdA1 ASN 227 HB3 -0.02 0.15 0.08 -0.04 2.79 2.95 1obdA1 ASN 227 HD21 -0.03 -0.06 0.01 -0.04 7.03 6.92 1obdA1 ASN 227 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 1obdA1 GLU 228 H -0.03 0.16 -0.06 -0.55 8.60 8.12 1obdA1 GLU 228 HA -0.05 0.23 0.98 -0.75 4.29 4.70 1obdA1 GLU 228 HB2 -0.04 -0.15 0.01 -0.04 2.09 1.88 1obdA1 GLU 228 HB3 -0.05 0.13 -0.07 -0.04 1.99 1.96 1obdA1 GLU 228 HG2 -0.04 0.06 -0.04 -0.04 2.34 2.28 1obdA1 GLU 228 HG3 -0.03 0.11 -0.26 -0.04 2.34 2.12 1obdA1 ILE 229 H -0.08 0.19 0.15 -0.55 8.25 7.96 1obdA1 ILE 229 HA -0.06 0.22 0.86 -0.75 4.18 4.45 1obdA1 ILE 229 HB -0.16 0.00 0.11 -0.04 1.89 1.80 1obdA1 ILE 229 HG12 -0.13 0.00 -0.03 -0.04 1.49 1.29 1obdA1 ILE 229 HG13 -0.10 -0.05 -0.10 -0.04 1.21 0.92 1obdA1 ILE 229 HG23 -0.22 0.03 -0.10 -0.04 0.93 0.59 1obdA1 ILE 229 HD13 -0.21 0.00 -0.10 -0.04 0.88 0.53 1obdA1 ILE 230 H -0.00 0.61 0.22 -0.55 8.25 8.53 1obdA1 ILE 230 HA -0.04 0.32 0.81 -0.75 4.18 4.51 1obdA1 ILE 230 HB -0.25 -0.20 -0.14 -0.04 1.89 1.27 1obdA1 ILE 230 HG12 -0.19 0.02 -0.38 -0.04 1.49 0.90 1obdA1 ILE 230 HG13 -0.78 -0.04 -0.31 -0.04 1.21 0.04 1obdA1 ILE 230 HG23 -0.27 0.04 -0.47 -0.04 0.93 0.19 1obdA1 ILE 230 HD13 -0.14 0.04 -0.37 -0.04 0.88 0.37 1obdA1 LEU 231 H 0.03 0.78 0.30 -0.55 8.37 8.94 1obdA1 LEU 231 HA -0.16 0.09 0.76 -0.75 4.35 4.29 1obdA1 LEU 231 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 1obdA1 LEU 231 HB3 0.13 -0.00 0.13 -0.04 1.64 1.85 1obdA1 LEU 231 HG 0.06 0.06 -0.17 -0.04 1.64 1.55 1obdA1 LEU 231 HD13 -0.44 0.01 0.03 -0.04 0.93 0.49 1obdA1 LEU 231 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1obdA1 VAL 232 H -0.23 0.57 0.32 -0.55 8.24 8.35 1obdA1 VAL 232 HA -0.97 0.09 0.79 -0.75 4.13 3.28 1obdA1 VAL 232 HB -0.01 -0.13 0.07 -0.04 2.12 2.00 1obdA1 VAL 232 HG13 -0.01 0.03 -0.35 -0.04 0.97 0.60 1obdA1 VAL 232 HG23 0.00 0.02 -0.41 -0.04 0.95 0.52 1obdA1 ASP 233 H 0.08 0.06 0.04 -0.55 8.40 8.04 1obdA1 ASP 233 HA 0.43 -0.02 0.27 -0.75 4.63 4.56 1obdA1 ASP 233 HB2 0.08 -0.04 -0.21 -0.04 2.71 2.50 1obdA1 ASP 233 HB3 0.03 0.19 -0.00 -0.04 2.70 2.88 1obdA1 GLU 234 H 0.09 0.08 0.16 -0.55 8.60 8.38 1obdA1 GLU 234 HA 0.14 0.10 0.45 -0.75 4.29 4.23 1obdA1 GLU 234 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 1obdA1 GLU 234 HB3 0.02 -0.06 -0.07 -0.04 1.99 1.83 1obdA1 GLU 234 HG2 0.11 0.02 -0.10 -0.04 2.34 2.33 1obdA1 GLU 234 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 1obdA1 VAL 235 H -0.01 0.19 0.11 -0.55 8.24 7.98 1obdA1 VAL 235 HA -0.05 0.16 0.94 -0.75 4.13 4.43 1obdA1 VAL 235 HB -0.42 0.01 0.10 -0.04 2.12 1.77 1obdA1 VAL 235 HG13 -0.15 0.01 -0.19 -0.04 0.97 0.60 1obdA1 VAL 235 HG23 -0.31 0.03 -0.28 -0.04 0.95 0.36 1obdA1 LEU 236 H -0.18 0.21 0.01 -0.55 8.37 7.86 1obdA1 LEU 236 HA -0.16 0.01 0.20 -0.75 4.35 3.65 1obdA1 LEU 236 HB2 -1.43 0.11 -0.37 -0.04 1.64 -0.10 1obdA1 LEU 236 HB3 -0.90 0.03 0.06 -0.04 1.64 0.78 1obdA1 LEU 236 HG -0.34 -0.06 -0.07 -0.04 1.64 1.13 1obdA1 LEU 236 HD13 -0.79 0.02 -0.13 -0.04 0.93 -0.01 1obdA1 LEU 236 HD23 -0.35 0.00 -0.10 -0.04 0.89 0.41 1obdA1 THR 237 H -0.01 -0.05 -0.25 -0.55 8.28 7.42 1obdA1 THR 237 HA 0.09 0.37 0.93 -0.75 4.39 5.03 1obdA1 THR 237 HB -0.03 0.07 0.15 -0.04 4.32 4.47 1obdA1 THR 237 HG23 0.09 0.04 -0.14 -0.04 1.22 1.17 1obdA1 PRO 238 HA -0.79 0.15 0.54 -0.51 4.44 3.83 1obdA1 PRO 238 HB2 -0.06 0.02 0.00 -0.04 2.28 2.20 1obdA1 PRO 238 HB3 -0.48 -0.06 0.13 -0.04 2.02 1.57 1obdA1 PRO 238 HG2 0.08 0.06 0.06 -0.04 2.03 2.18 1obdA1 PRO 238 HG3 -0.71 0.09 0.04 -0.04 2.03 1.41 1obdA1 PRO 238 HD2 -0.12 0.09 0.19 -0.04 3.68 3.80 1obdA1 PRO 238 HD3 -0.30 0.27 0.17 -0.04 3.65 3.75 1obdA1 ASP 239 H -0.12 0.05 -0.31 -0.55 8.40 7.48 1obdA1 ASP 239 HA -0.05 0.19 0.83 -0.75 4.63 4.84 1obdA1 ASP 239 HB2 -0.05 -0.03 -0.01 -0.04 2.71 2.57 1obdA1 ASP 239 HB3 -0.04 0.00 -0.08 -0.04 2.70 2.55 1obdA1 SER 240 H -0.08 0.08 -0.18 -0.55 8.46 7.73 1obdA1 SER 240 HA -0.06 0.18 0.79 -0.75 4.49 4.65 1obdA1 SER 240 HB2 -0.09 0.20 0.19 -0.04 3.95 4.22 1obdA1 SER 240 HB3 -0.05 -0.08 -0.02 -0.04 3.93 3.75 1obdA1 SER 241 H -0.09 0.27 -0.36 -0.55 8.46 7.74 1obdA1 SER 241 HA -0.08 0.10 0.81 -0.75 4.49 4.56 1obdA1 SER 241 HB2 0.22 -0.03 -0.28 -0.04 3.95 3.82 1obdA1 SER 241 HB3 0.06 0.20 0.06 -0.04 3.93 4.20 1obdA1 ARG 242 H -0.09 0.39 0.13 -0.55 8.46 8.34 1obdA1 ARG 242 HA -0.04 0.14 0.90 -0.75 4.34 4.58 1obdA1 ARG 242 HB2 -0.12 0.01 0.03 -0.04 1.90 1.78 1obdA1 ARG 242 HB3 -0.36 -0.11 0.21 -0.04 1.80 1.51 1obdA1 ARG 242 HG2 -0.79 0.02 -0.16 -0.04 1.67 0.70 1obdA1 ARG 242 HG3 -0.02 0.02 0.00 -0.04 1.67 1.64 1obdA1 ARG 242 HD2 -0.14 0.00 -0.08 -0.04 3.22 2.96 1obdA1 ARG 242 HD3 0.24 0.01 -0.07 -0.04 3.22 3.36 1obdA1 PHE 243 H 0.16 0.20 0.13 -0.55 8.34 8.27 1obdA1 PHE 243 HA -0.22 0.30 0.98 -0.75 4.62 4.93 1obdA1 PHE 243 HB2 -0.01 -0.15 0.16 -0.04 3.15 3.11 1obdA1 PHE 243 HB3 -0.18 0.05 -0.09 -0.04 3.06 2.80 1obdA1 PHE 243 HD2 -0.32 -0.08 -0.32 -0.04 7.28 6.52 1obdA1 PHE 243 HE2 -0.06 0.02 -0.27 -0.04 7.38 7.03 1obdA1 PHE 243 HZ 0.17 0.30 -0.12 -0.04 7.32 7.62 1obdA1 TRP 244 H 0.01 0.76 0.33 -0.55 7.97 8.53 1obdA1 TRP 244 HA 0.10 0.15 0.90 -0.75 4.62 5.02 1obdA1 TRP 244 HB2 -0.12 0.04 0.03 -0.04 3.23 3.14 1obdA1 TRP 244 HB3 -0.00 0.08 -0.09 -0.04 3.23 3.18 1obdA1 TRP 244 HD1 0.03 0.16 -0.12 -0.04 7.22 7.26 1obdA1 TRP 244 HE1 -0.00 -0.06 -0.13 -0.04 10.20 9.97 1obdA1 TRP 244 HE3 -0.35 0.02 -0.12 -0.04 7.59 7.10 1obdA1 TRP 244 HZ2 -0.02 -0.12 -0.07 -0.04 7.44 7.19 1obdA1 TRP 244 HZ3 -0.28 0.16 -0.08 -0.04 7.13 6.89 1obdA1 TRP 244 HH2 0.01 -0.00 -0.15 -0.04 7.19 7.01 1obdA1 ASN 245 H 0.25 0.17 0.09 -0.55 8.53 8.50 1obdA1 ASN 245 HA 0.32 0.17 0.70 -0.75 4.76 5.19 1obdA1 ASN 245 HB2 0.04 -0.05 0.14 -0.04 2.88 2.97 1obdA1 ASN 245 HB3 0.06 0.01 0.09 -0.04 2.79 2.91 1obdA1 ASN 245 HD21 -0.13 0.07 -0.09 -0.04 7.03 6.84 1obdA1 ASN 245 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.62 1obdA1 GLY 246 H 0.10 0.66 0.36 -0.55 8.43 9.01 1obdA1 GLY 246 HA2 0.05 0.02 0.40 -0.51 4.01 3.97 1obdA1 GLY 246 HA3 0.03 0.16 0.26 -0.51 4.01 3.95 1obdA1 ALA 247 H 0.06 0.09 -0.13 -0.55 8.40 7.86 1obdA1 ALA 247 HA 0.03 0.11 0.27 -0.75 4.34 3.99 1obdA1 ALA 247 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1obdA1 SER 248 H 0.03 0.10 -0.40 -0.55 8.46 7.64 1obdA1 SER 248 HA -0.03 0.21 0.57 -0.75 4.49 4.49 1obdA1 SER 248 HB2 -0.07 -0.00 0.12 -0.04 3.95 3.96 1obdA1 SER 248 HB3 -0.04 -0.04 -0.01 -0.04 3.93 3.80 1obdA1 TYR 249 H 0.11 0.36 -0.41 -0.55 8.29 7.80 1obdA1 TYR 249 HA -0.20 -0.07 0.37 -0.75 4.56 3.90 1obdA1 TYR 249 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 1obdA1 TYR 249 HB3 -0.02 0.10 0.10 -0.04 2.98 3.13 1obdA1 TYR 249 HD2 -0.12 -0.02 -0.09 -0.04 7.15 6.89 1obdA1 TYR 249 HE2 0.06 0.03 -0.06 -0.04 6.85 6.83 1obdA1 LYS 250 H -0.57 0.19 0.10 -0.55 8.42 7.58 1obdA1 LYS 250 HA -0.39 0.06 0.69 -0.75 4.32 3.92 1obdA1 LYS 250 HB2 -0.19 0.09 -0.26 -0.04 1.87 1.47 1obdA1 LYS 250 HB3 -0.25 -0.04 0.03 -0.04 1.79 1.49 1obdA1 LYS 250 HG2 -0.19 0.16 -0.19 -0.04 1.46 1.20 1obdA1 LYS 250 HG3 -0.16 -0.02 0.02 -0.04 1.46 1.27 1obdA1 LYS 250 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.48 1obdA1 LYS 250 HD3 -0.13 -0.04 -0.07 -0.04 1.68 1.39 1obdA1 LYS 250 HE2 -0.10 0.00 -0.06 -0.04 2.99 2.79 1obdA1 LYS 250 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 1obdA1 VAL 251 H -0.42 0.12 0.06 -0.55 8.24 7.44 1obdA1 VAL 251 HA -0.38 0.16 0.42 -0.75 4.13 3.58 1obdA1 VAL 251 HB -0.16 -0.01 0.08 -0.04 2.12 1.99 1obdA1 VAL 251 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 1obdA1 VAL 251 HG23 -0.11 0.02 -0.08 -0.04 0.95 0.73 1obdA1 GLY 252 H -0.28 0.66 0.22 -0.55 8.43 8.48 1obdA1 GLY 252 HA2 -0.19 -0.21 0.39 -0.51 4.01 3.49 1obdA1 GLY 252 HA3 -0.13 0.13 0.68 -0.51 4.01 4.18 1obdA1 GLU 253 H -0.30 0.44 0.02 -0.55 8.60 8.21 1obdA1 GLU 253 HA -0.18 0.05 0.56 -0.75 4.29 3.97 1obdA1 GLU 253 HB2 -0.14 -0.13 0.15 -0.04 2.09 1.92 1obdA1 GLU 253 HB3 -0.14 0.06 -0.16 -0.04 1.99 1.71 1obdA1 GLU 253 HG2 -0.25 0.15 -0.19 -0.04 2.34 2.01 1obdA1 GLU 253 HG3 -0.25 0.24 -0.21 -0.04 2.34 2.08 1obdA1 SER 254 H -0.16 0.09 0.12 -0.55 8.46 7.96 1obdA1 SER 254 HA -0.25 0.04 0.58 -0.75 4.49 4.10 1obdA1 SER 254 HB2 -0.09 -0.01 0.10 -0.04 3.95 3.92 1obdA1 SER 254 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.88 1obdA1 GLN 255 H -0.37 0.09 0.15 -0.55 8.47 7.79 1obdA1 GLN 255 HA -0.41 0.25 0.93 -0.75 4.36 4.38 1obdA1 GLN 255 HB2 -1.89 -0.05 -0.03 -0.04 2.15 0.14 1obdA1 GLN 255 HB3 -0.98 0.03 0.04 -0.04 2.02 1.07 1obdA1 GLN 255 HG2 -1.33 -0.07 -0.07 -0.04 2.40 0.89 1obdA1 GLN 255 HG3 -2.70 0.01 -0.06 -0.04 2.39 -0.40 1obdA1 GLN 255 HE21 -0.49 0.41 -0.06 -0.04 6.97 6.79 1obdA1 GLN 255 HE22 -0.56 0.10 -0.19 -0.04 7.69 6.99 1obdA1 ASP 256 H -0.20 0.18 0.09 -0.55 8.40 7.92 1obdA1 ASP 256 HA -0.07 0.03 0.51 -0.75 4.63 4.35 1obdA1 ASP 256 HB2 -0.10 -0.01 0.05 -0.04 2.71 2.61 1obdA1 ASP 256 HB3 -0.12 0.04 -0.04 -0.04 2.70 2.55 1obdA1 SER 257 H 0.01 0.08 0.18 -0.55 8.46 8.18 1obdA1 SER 257 HA 0.25 0.26 0.72 -0.75 4.49 4.97 1obdA1 SER 257 HB2 0.07 0.13 0.13 -0.04 3.95 4.24 1obdA1 SER 257 HB3 0.01 -0.10 0.08 -0.04 3.93 3.88 1obdA1 TYR 258 H 0.35 0.75 0.30 -0.55 8.29 9.14 1obdA1 TYR 258 HA 0.04 0.04 0.26 -0.75 4.56 4.14 1obdA1 TYR 258 HB2 0.20 -0.03 -0.43 -0.04 3.06 2.76 1obdA1 TYR 258 HB3 0.19 -0.07 -0.02 -0.04 2.98 3.04 1obdA1 TYR 258 HD2 0.07 -0.06 -0.38 -0.04 7.15 6.74 1obdA1 TYR 258 HE2 0.05 0.12 -0.03 -0.04 6.85 6.95 1obdA1 ASP 259 H 0.16 0.05 -0.08 -0.55 8.40 7.98 1obdA1 ASP 259 HA -0.12 0.30 0.91 -0.75 4.63 4.97 1obdA1 ASP 259 HB2 -0.48 0.04 0.02 -0.04 2.71 2.25 1obdA1 ASP 259 HB3 -0.08 0.05 -0.02 -0.04 2.70 2.61 1obdA1 LYS 260 H 0.01 0.03 -0.10 -0.55 8.42 7.80 1obdA1 LYS 260 HA 0.03 0.24 0.80 -0.75 4.32 4.64 1obdA1 LYS 260 HB2 0.00 0.00 0.11 -0.04 1.87 1.94 1obdA1 LYS 260 HB3 -0.00 0.00 0.17 -0.04 1.79 1.91 1obdA1 LYS 260 HG2 0.05 0.04 0.00 -0.04 1.46 1.51 1obdA1 LYS 260 HG3 0.04 0.00 -0.23 -0.04 1.46 1.23 1obdA1 LYS 260 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1obdA1 LYS 260 HD3 -0.02 -0.01 0.13 -0.04 1.68 1.74 1obdA1 LYS 260 HE2 0.07 -0.03 0.05 -0.04 2.99 3.05 1obdA1 LYS 260 HE3 0.07 0.00 -0.01 -0.04 2.99 3.00 1obdA1 GLN 261 H -0.10 0.44 -0.14 -0.55 8.47 8.12 1obdA1 GLN 261 HA -0.04 0.02 0.38 -0.75 4.36 3.96 1obdA1 GLN 261 HB2 -0.14 0.11 0.19 -0.04 2.15 2.28 1obdA1 GLN 261 HB3 -0.38 0.09 0.04 -0.04 2.02 1.72 1obdA1 GLN 261 HG2 -0.15 0.06 0.03 -0.04 2.40 2.30 1obdA1 GLN 261 HG3 -0.12 0.01 -0.02 -0.04 2.39 2.21 1obdA1 GLN 261 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 1obdA1 GLN 261 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1obdA1 PHE 262 H -0.20 0.21 -0.18 -0.55 8.34 7.61 1obdA1 PHE 262 HA 0.04 0.10 0.39 -0.75 4.62 4.40 1obdA1 PHE 262 HB2 -0.02 0.02 0.02 -0.04 3.15 3.12 1obdA1 PHE 262 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 1obdA1 PHE 262 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.16 1obdA1 PHE 262 HE2 -0.08 0.07 -0.01 -0.04 7.38 7.31 1obdA1 PHE 262 HZ -0.07 0.04 -0.00 -0.04 7.32 7.24 1obdA1 LEU 263 H 0.18 0.13 -0.28 -0.55 8.37 7.86 1obdA1 LEU 263 HA 0.25 0.05 0.44 -0.75 4.35 4.33 1obdA1 LEU 263 HB2 0.12 0.03 0.04 -0.04 1.64 1.80 1obdA1 LEU 263 HB3 0.12 0.08 0.12 -0.04 1.64 1.92 1obdA1 LEU 263 HG 0.19 -0.01 -0.28 -0.04 1.64 1.49 1obdA1 LEU 263 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.08 1obdA1 LEU 263 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 1obdA1 ARG 264 H 0.11 0.66 0.01 -0.55 8.46 8.69 1obdA1 ARG 264 HA 0.29 -0.01 0.36 -0.75 4.34 4.23 1obdA1 ARG 264 HB2 0.07 0.06 0.17 -0.04 1.90 2.16 1obdA1 ARG 264 HB3 0.18 0.00 0.02 -0.04 1.80 1.96 1obdA1 ARG 264 HG2 -0.21 0.00 0.06 -0.04 1.67 1.48 1obdA1 ARG 264 HG3 -0.02 0.00 0.09 -0.04 1.67 1.70 1obdA1 ARG 264 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1obdA1 ARG 264 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 1obdA1 ASP 265 H 0.13 0.63 -0.20 -0.55 8.40 8.40 1obdA1 ASP 265 HA 0.08 0.01 0.35 -0.75 4.63 4.32 1obdA1 ASP 265 HB2 0.13 0.09 0.15 -0.04 2.71 3.04 1obdA1 ASP 265 HB3 0.09 -0.02 -0.00 -0.04 2.70 2.73 1obdA1 TRP 266 H 0.34 0.47 -0.17 -0.55 7.97 8.06 1obdA1 TRP 266 HA 0.04 0.04 0.47 -0.75 4.62 4.42 1obdA1 TRP 266 HB2 0.06 -0.01 0.12 -0.04 3.23 3.37 1obdA1 TRP 266 HB3 0.07 0.07 0.17 -0.04 3.23 3.50 1obdA1 TRP 266 HD1 0.03 -0.00 0.03 -0.04 7.22 7.24 1obdA1 TRP 266 HE1 0.02 0.01 0.01 -0.04 10.20 10.19 1obdA1 TRP 266 HE3 0.05 0.04 -0.11 -0.04 7.59 7.53 1obdA1 TRP 266 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 1obdA1 TRP 266 HZ3 0.04 -0.01 -0.19 -0.04 7.13 6.92 1obdA1 TRP 266 HH2 0.02 0.09 -0.05 -0.04 7.19 7.21 1obdA1 LEU 267 H 0.26 0.62 -0.10 -0.55 8.37 8.61 1obdA1 LEU 267 HA -0.41 0.05 0.28 -0.75 4.35 3.52 1obdA1 LEU 267 HB2 0.20 0.07 0.09 -0.04 1.64 1.96 1obdA1 LEU 267 HB3 0.00 -0.10 -0.24 -0.04 1.64 1.25 1obdA1 LEU 267 HG 0.41 0.12 -0.02 -0.04 1.64 2.11 1obdA1 LEU 267 HD13 0.31 -0.03 -0.16 -0.04 0.93 1.01 1obdA1 LEU 267 HD23 0.18 0.03 -0.15 -0.04 0.89 0.91 1obdA1 THR 268 H 0.01 0.65 -0.13 -0.55 8.28 8.27 1obdA1 THR 268 HA -0.13 -0.06 0.44 -0.75 4.39 3.89 1obdA1 THR 268 HB 0.00 0.11 0.18 -0.04 4.32 4.57 1obdA1 THR 268 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1obdA1 ALA 269 H -0.10 0.59 -0.14 -0.55 8.40 8.21 1obdA1 ALA 269 HA -0.08 0.00 0.38 -0.75 4.34 3.89 1obdA1 ALA 269 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 1obdA1 ASN 270 H -0.36 0.32 -0.50 -0.55 8.53 7.44 1obdA1 ASN 270 HA -0.21 0.16 0.80 -0.75 4.76 4.75 1obdA1 ASN 270 HB2 -0.83 0.07 0.08 -0.04 2.88 2.15 1obdA1 ASN 270 HB3 -0.41 -0.04 0.12 -0.04 2.79 2.43 1obdA1 ASN 270 HD21 -0.41 -0.10 -0.03 -0.04 7.03 6.45 1obdA1 ASN 270 HD22 -1.44 0.39 0.06 -0.04 7.74 6.71 1obdA1 LYS 271 H -0.18 0.40 -0.19 -0.55 8.42 7.90 1obdA1 LYS 271 HA -0.14 -0.02 0.36 -0.75 4.32 3.77 1obdA1 LYS 271 HB2 -0.10 0.15 0.09 -0.04 1.87 1.97 1obdA1 LYS 271 HB3 -0.09 -0.05 0.20 -0.04 1.79 1.81 1obdA1 LYS 271 HG2 -0.10 0.02 -0.29 -0.04 1.46 1.05 1obdA1 LYS 271 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.27 1obdA1 LYS 271 HD2 -0.10 0.18 0.08 -0.04 1.69 1.81 1obdA1 LYS 271 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 1obdA1 LYS 271 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.89 1obdA1 LYS 271 HE3 -0.09 -0.01 0.07 -0.04 2.99 2.92 1obdA1 LEU 272 H -0.22 0.56 -0.04 -0.55 8.37 8.12 1obdA1 LEU 272 HA -0.10 0.24 0.75 -0.75 4.35 4.48 1obdA1 LEU 272 HB2 -0.29 -0.05 0.02 -0.04 1.64 1.27 1obdA1 LEU 272 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.50 1obdA1 LEU 272 HG -0.30 0.20 -0.30 -0.04 1.64 1.20 1obdA1 LEU 272 HD13 -0.44 -0.03 -0.06 -0.04 0.93 0.36 1obdA1 LEU 272 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.70 1obdA1 ASN 273 H -0.20 0.09 -0.20 -0.55 8.53 7.68 1obdA1 ASN 273 HA -0.19 -0.03 0.32 -0.75 4.76 4.10 1obdA1 ASN 273 HB2 -0.34 0.00 0.01 -0.04 2.88 2.51 1obdA1 ASN 273 HB3 -0.91 0.00 -0.05 -0.04 2.79 1.79 1obdA1 ASN 273 HD21 -0.23 -0.01 0.02 -0.04 7.03 6.77 1obdA1 ASN 273 HD22 -0.32 0.04 -0.01 -0.04 7.74 7.41 1obdA1 GLY 274 H 0.07 0.09 0.15 -0.55 8.43 8.19 1obdA1 GLY 274 HA2 0.07 0.13 0.36 -0.51 4.01 4.06 1obdA1 GLY 274 HA3 -0.01 0.06 0.48 -0.51 4.01 4.04 1obdA1 VAL 275 H 0.00 0.44 -0.34 -0.55 8.24 7.80 1obdA1 VAL 275 HA 0.01 0.05 0.54 -0.75 4.13 3.97 1obdA1 VAL 275 HB 0.00 0.04 0.09 -0.04 2.12 2.21 1obdA1 VAL 275 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1obdA1 VAL 275 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 1obdA1 ASN 276 H 0.02 0.12 0.18 -0.55 8.53 8.30 1obdA1 ASN 276 HA 0.04 0.10 0.65 -0.75 4.76 4.80 1obdA1 ASN 276 HB2 0.02 -0.01 0.11 -0.04 2.88 2.96 1obdA1 ASN 276 HB3 0.03 -0.02 0.08 -0.04 2.79 2.84 1obdA1 ASN 276 HD21 0.03 0.02 0.05 -0.04 7.03 7.08 1obdA1 ASN 276 HD22 0.03 -0.02 0.09 -0.04 7.74 7.79 1obdA1 GLY 277 H 0.04 0.22 0.16 -0.55 8.43 8.31 1obdA1 GLY 277 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 1obdA1 GLY 277 HA3 0.04 0.09 0.33 -0.51 4.01 3.95 1obdA1 VAL 278 H 0.08 0.17 -0.10 -0.55 8.24 7.84 1obdA1 VAL 278 HA 0.12 0.17 0.52 -0.75 4.13 4.18 1obdA1 VAL 278 HB 0.15 -0.01 0.04 -0.04 2.12 2.25 1obdA1 VAL 278 HG13 0.35 -0.03 -0.28 -0.04 0.97 0.97 1obdA1 VAL 278 HG23 0.07 0.05 -0.22 -0.04 0.95 0.81 1obdA1 LYS 279 H 0.13 0.25 0.19 -0.55 8.42 8.44 1obdA1 LYS 279 HA 0.04 -0.07 0.79 -0.75 4.32 4.33 1obdA1 LYS 279 HB2 0.04 0.05 0.04 -0.04 1.87 1.96 1obdA1 LYS 279 HB3 0.06 0.01 0.12 -0.04 1.79 1.94 1obdA1 LYS 279 HG2 -0.03 0.14 -0.24 -0.04 1.46 1.30 1obdA1 LYS 279 HG3 0.00 -0.06 0.00 -0.04 1.46 1.36 1obdA1 LYS 279 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1obdA1 LYS 279 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1obdA1 LYS 279 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.88 1obdA1 LYS 279 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1obdA1 MET 280 H -0.03 0.07 0.13 -0.55 8.47 8.09 1obdA1 MET 280 HA -0.57 0.12 0.48 -0.75 4.52 3.80 1obdA1 MET 280 HB2 -0.11 -0.01 0.00 -0.04 2.15 1.99 1obdA1 MET 280 HB3 -0.26 -0.01 -0.07 -0.04 2.03 1.65 1obdA1 MET 280 HG2 0.02 0.01 -0.06 -0.04 2.63 2.57 1obdA1 MET 280 HG3 0.03 -0.01 0.01 -0.04 2.56 2.55 1obdA1 MET 280 HE3 0.01 0.02 -0.22 -0.04 2.10 1.86 1obdA1 PRO 281 HA -0.22 0.15 0.53 -0.51 4.44 4.39 1obdA1 PRO 281 HB2 -0.38 -0.20 0.01 -0.04 2.28 1.67 1obdA1 PRO 281 HB3 -0.24 0.10 0.14 -0.04 2.02 1.98 1obdA1 PRO 281 HG2 -1.30 0.03 0.08 -0.04 2.03 0.80 1obdA1 PRO 281 HG3 -0.58 0.15 0.09 -0.04 2.03 1.65 1obdA1 PRO 281 HD2 -1.62 0.02 0.20 -0.04 3.68 2.24 1obdA1 PRO 281 HD3 -2.19 0.30 0.24 -0.04 3.65 1.96 1obdA1 GLN 282 H -0.13 0.21 0.18 -0.55 8.47 8.19 1obdA1 GLN 282 HA -0.10 0.13 0.33 -0.75 4.36 3.97 1obdA1 GLN 282 HB2 -0.07 0.07 0.16 -0.04 2.15 2.27 1obdA1 GLN 282 HB3 -0.07 -0.01 0.12 -0.04 2.02 2.02 1obdA1 GLN 282 HG2 -0.05 0.05 0.01 -0.04 2.40 2.37 1obdA1 GLN 282 HG3 -0.06 -0.04 -0.07 -0.04 2.39 2.17 1obdA1 GLN 282 HE21 -0.03 0.06 0.03 -0.04 6.97 6.99 1obdA1 GLN 282 HE22 -0.05 -0.07 0.05 -0.04 7.69 7.59 1obdA1 ASP 283 H -0.14 0.10 -0.17 -0.55 8.40 7.64 1obdA1 ASP 283 HA -0.12 0.11 0.40 -0.75 4.63 4.27 1obdA1 ASP 283 HB2 -0.09 0.04 0.08 -0.04 2.71 2.70 1obdA1 ASP 283 HB3 -0.13 -0.01 0.04 -0.04 2.70 2.56 1obdA1 ILE 284 H -0.26 0.15 -0.32 -0.55 8.25 7.27 1obdA1 ILE 284 HA -0.16 0.04 0.42 -0.75 4.18 3.72 1obdA1 ILE 284 HB -0.37 0.15 0.05 -0.04 1.89 1.68 1obdA1 ILE 284 HG12 -0.46 -0.08 0.01 -0.04 1.49 0.92 1obdA1 ILE 284 HG13 -0.66 0.05 0.02 -0.04 1.21 0.58 1obdA1 ILE 284 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.65 1obdA1 ILE 284 HD13 0.02 0.02 -0.11 -0.04 0.88 0.77 1obdA1 VAL 285 H -0.16 0.49 -0.15 -0.55 8.24 7.87 1obdA1 VAL 285 HA -0.05 0.02 0.38 -0.75 4.13 3.73 1obdA1 VAL 285 HB -0.08 0.07 0.17 -0.04 2.12 2.23 1obdA1 VAL 285 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1obdA1 VAL 285 HG23 -0.08 0.04 -0.08 -0.04 0.95 0.79 1obdA1 ASP 286 H -0.11 0.60 -0.14 -0.55 8.40 8.21 1obdA1 ASP 286 HA -0.06 0.03 0.32 -0.75 4.63 4.17 1obdA1 ASP 286 HB2 -0.11 0.05 0.16 -0.04 2.71 2.77 1obdA1 ASP 286 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.58 1obdA1 ARG 287 H -0.22 0.56 -0.11 -0.55 8.46 8.13 1obdA1 ARG 287 HA -0.30 0.04 0.42 -0.75 4.34 3.74 1obdA1 ARG 287 HB2 -0.65 0.04 0.16 -0.04 1.90 1.41 1obdA1 ARG 287 HB3 -1.58 -0.05 0.04 -0.04 1.80 0.16 1obdA1 ARG 287 HG2 -0.50 -0.02 0.04 -0.04 1.67 1.16 1obdA1 ARG 287 HG3 -0.33 0.04 0.08 -0.04 1.67 1.43 1obdA1 ARG 287 HD2 -0.33 0.00 -0.09 -0.04 3.22 2.76 1obdA1 ARG 287 HD3 -0.89 -0.05 -0.01 -0.04 3.22 2.23 1obdA1 THR 288 H -0.13 0.55 -0.17 -0.55 8.28 7.98 1obdA1 THR 288 HA -0.01 0.04 0.55 -0.75 4.39 4.23 1obdA1 THR 288 HB 0.01 0.13 0.21 -0.04 4.32 4.63 1obdA1 THR 288 HG23 0.05 0.03 -0.00 -0.04 1.22 1.26 1obdA1 ARG 289 H -0.02 0.68 -0.01 -0.55 8.46 8.56 1obdA1 ARG 289 HA 0.16 -0.02 0.47 -0.75 4.34 4.20 1obdA1 ARG 289 HB2 0.02 0.01 0.15 -0.04 1.90 2.05 1obdA1 ARG 289 HB3 -0.01 0.10 0.17 -0.04 1.80 2.02 1obdA1 ARG 289 HG2 -0.02 -0.07 -0.15 -0.04 1.67 1.39 1obdA1 ARG 289 HG3 -0.02 0.03 0.04 -0.04 1.67 1.69 1obdA1 ARG 289 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 1obdA1 ARG 289 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 1obdA1 ALA 290 H -0.06 0.50 -0.23 -0.55 8.40 8.07 1obdA1 ALA 290 HA -0.02 -0.01 0.40 -0.75 4.34 3.95 1obdA1 ALA 290 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1obdA1 LYS 291 H -0.07 0.42 -0.20 -0.55 8.42 8.02 1obdA1 LYS 291 HA -0.03 0.03 0.57 -0.75 4.32 4.13 1obdA1 LYS 291 HB2 -0.20 0.15 0.26 -0.04 1.87 2.04 1obdA1 LYS 291 HB3 -0.16 -0.08 0.03 -0.04 1.79 1.54 1obdA1 LYS 291 HG2 0.10 0.10 0.15 -0.04 1.46 1.77 1obdA1 LYS 291 HG3 -0.06 0.09 0.18 -0.04 1.46 1.63 1obdA1 LYS 291 HD2 -0.12 -0.04 0.04 -0.04 1.69 1.54 1obdA1 LYS 291 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.61 1obdA1 LYS 291 HE2 -1.32 -0.04 0.03 -0.04 2.99 1.62 1obdA1 LYS 291 HE3 -0.56 -0.03 0.03 -0.04 2.99 2.39 1obdA1 TYR 292 H -0.12 0.46 -0.06 -0.55 8.29 8.02 1obdA1 TYR 292 HA 0.06 -0.01 0.55 -0.75 4.56 4.40 1obdA1 TYR 292 HB2 -0.11 0.17 0.18 -0.04 3.06 3.25 1obdA1 TYR 292 HB3 -0.12 -0.05 0.02 -0.04 2.98 2.79 1obdA1 TYR 292 HD2 -0.04 0.00 0.01 -0.04 7.15 7.08 1obdA1 TYR 292 HE2 -0.04 -0.06 -0.04 -0.04 6.85 6.67 1obdA1 ILE 293 H -0.01 0.55 -0.07 -0.55 8.25 8.17 1obdA1 ILE 293 HA -0.17 0.01 0.46 -0.75 4.18 3.73 1obdA1 ILE 293 HB -0.03 0.10 0.17 -0.04 1.89 2.09 1obdA1 ILE 293 HG12 -0.99 -0.04 0.02 -0.04 1.49 0.44 1obdA1 ILE 293 HG13 -0.29 0.11 0.06 -0.04 1.21 1.05 1obdA1 ILE 293 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 1obdA1 ILE 293 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1obdA1 GLU 294 H 0.06 0.56 -0.13 -0.55 8.60 8.55 1obdA1 GLU 294 HA 0.08 0.01 0.45 -0.75 4.29 4.08 1obdA1 GLU 294 HB2 0.06 0.02 0.15 -0.04 2.09 2.27 1obdA1 GLU 294 HB3 0.12 0.07 0.18 -0.04 1.99 2.32 1obdA1 GLU 294 HG2 0.08 -0.03 0.01 -0.04 2.34 2.37 1obdA1 GLU 294 HG3 0.15 0.01 -0.12 -0.04 2.34 2.35 1obdA1 ALA 295 H 0.22 0.57 -0.14 -0.55 8.40 8.51 1obdA1 ALA 295 HA 0.09 0.04 0.42 -0.75 4.34 4.14 1obdA1 ALA 295 HB3 0.21 0.00 0.09 -0.04 1.41 1.67 1obdA1 TYR 296 H 0.18 0.55 -0.15 -0.55 8.29 8.32 1obdA1 TYR 296 HA -0.07 0.01 0.41 -0.75 4.56 4.16 1obdA1 TYR 296 HB2 -0.07 -0.02 0.11 -0.04 3.06 3.03 1obdA1 TYR 296 HB3 -0.09 0.10 0.21 -0.04 2.98 3.16 1obdA1 TYR 296 HD2 0.02 0.01 -0.07 -0.04 7.15 7.06 1obdA1 TYR 296 HE2 0.16 0.00 -0.28 -0.04 6.85 6.68 1obdA1 GLU 297 H 0.08 0.62 -0.04 -0.55 8.60 8.71 1obdA1 GLU 297 HA -0.29 0.10 0.37 -0.75 4.29 3.72 1obdA1 GLU 297 HB2 0.04 0.02 0.17 -0.04 2.09 2.27 1obdA1 GLU 297 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1obdA1 GLU 297 HG2 0.20 0.06 0.04 -0.04 2.34 2.60 1obdA1 GLU 297 HG3 0.25 0.13 0.09 -0.04 2.34 2.77 1obdA1 THR 298 H -0.05 0.60 -0.11 -0.55 8.28 8.17 1obdA1 THR 298 HA -0.10 0.02 0.40 -0.75 4.39 3.96 1obdA1 THR 298 HB -0.08 0.00 0.04 -0.04 4.32 4.24 1obdA1 THR 298 HG23 0.02 -0.01 0.09 -0.04 1.22 1.28 1obdA1 LEU 299 H -0.21 0.50 -0.11 -0.55 8.37 8.00 1obdA1 LEU 299 HA -0.28 0.11 0.55 -0.75 4.35 3.98 1obdA1 LEU 299 HB2 -0.34 0.06 0.15 -0.04 1.64 1.47 1obdA1 LEU 299 HB3 -0.59 -0.05 0.01 -0.04 1.64 0.98 1obdA1 LEU 299 HG -0.10 0.02 0.06 -0.04 1.64 1.58 1obdA1 LEU 299 HD13 0.21 -0.03 -0.02 -0.04 0.93 1.04 1obdA1 LEU 299 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1obdA1 THR 300 H -0.58 0.54 -0.01 -0.55 8.28 7.68 1obdA1 THR 300 HA -1.39 0.15 0.68 -0.75 4.39 3.08 1obdA1 THR 300 HB -0.41 -0.05 0.11 -0.04 4.32 3.93 1obdA1 THR 300 HG23 -0.61 0.01 0.03 -0.04 1.22 0.61 1obdA1 GLY 301 H -0.32 0.41 -0.21 -0.55 8.43 7.76 1obdA1 GLY 301 HA2 -0.13 0.09 0.33 -0.51 4.01 3.80 1obdA1 GLY 301 HA3 -0.10 0.02 0.50 -0.51 4.01 3.92 1obdA1 SER 302 H -0.32 0.02 -0.32 -0.55 8.46 7.29 1obdA1 SER 302 HA -0.02 0.10 0.56 -0.75 4.49 4.37 1obdA1 SER 302 HB2 -0.30 -0.03 -0.10 -0.04 3.95 3.48 1obdA1 SER 302 HB3 0.11 0.02 -0.02 -0.04 3.93 4.00 1obdA1 LYS 303 H 0.07 0.17 0.14 -0.55 8.42 8.25 1obdA1 LYS 303 HA 0.14 0.14 0.86 -0.75 4.32 4.71 1obdA1 LYS 303 HB2 0.05 0.07 0.03 -0.04 1.87 1.97 1obdA1 LYS 303 HB3 0.06 0.01 0.09 -0.04 1.79 1.91 1obdA1 LYS 303 HG2 0.10 -0.02 0.06 -0.04 1.46 1.56 1obdA1 LYS 303 HG3 0.05 0.02 -0.01 -0.04 1.46 1.48 1obdA1 LYS 303 HD2 0.10 -0.18 -0.26 -0.04 1.69 1.32 1obdA1 LYS 303 HD3 0.06 -0.00 -0.04 -0.04 1.68 1.66 1obdA1 LYS 303 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1obdA1 LYS 303 HE3 0.01 0.04 -0.13 -0.04 2.99 2.87 1obdA1 TRP 304 H 0.39 0.17 0.00 -0.55 7.97 7.98 1obdA1 TRP 304 HA 0.12 0.18 0.45 -0.75 4.62 4.61 1obdA1 TRP 304 HB2 0.19 0.05 -0.00 -0.04 3.23 3.43 1obdA1 TRP 304 HB3 0.10 0.00 0.08 -0.04 3.23 3.37 1obdA1 TRP 304 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 1obdA1 TRP 304 HE1 -0.00 -0.01 -0.01 -0.04 10.20 10.14 1obdA1 TRP 304 HE3 -0.24 0.04 -0.04 -0.04 7.59 7.31 1obdA1 TRP 304 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.33 1obdA1 TRP 304 HZ3 -0.20 0.02 -0.06 -0.04 7.13 6.86 1obdA1 TRP 304 HH2 -0.07 -0.02 -0.01 -0.04 7.19 7.05