============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 13 1.000 10.853 44.335 -31.755 -99.200 -91.000 TYR 52 0.840 1.355 45.845 -43.895 -99.200 -91.000 PHE 62 1.000 10.700 48.118 -43.925 -99.200 -91.000 PHE 77 1.000 14.810 57.216 -32.438 -99.200 -91.000 HIS 87 0.900 13.771 30.870 -28.284 -99.200 -91.000 TYR 89 0.840 24.214 29.562 -24.400 -99.200 -91.000 TYR 100 0.840 26.429 18.515 -13.829 -99.200 -91.000 TYR 102 0.840 22.055 23.780 -9.649 -99.200 -91.000 TYR 103 0.840 11.237 22.128 -12.023 -99.200 -91.000 PHE 111 1.000 11.465 37.486 -4.986 -99.200 -91.000 TYR 117 0.840 14.652 39.265 -17.721 -99.200 -91.000 TYR 118 0.840 18.953 30.772 -19.735 -99.200 -91.000 PHE 120 1.000 23.603 35.313 -12.162 -99.200 -91.000 TYR 123 0.840 31.182 37.027 -21.345 -99.200 -91.000 TYR 128 0.840 25.216 41.240 -30.901 -99.200 -91.000 PHE 129 1.000 21.586 42.603 -23.962 -99.200 -91.000 TRP 144 1.040 16.889 58.660 -28.016 -99.200 -91.000 TRP6 144 1.020 16.319 58.543 -25.718 -99.200 -91.000 TYR 145 0.840 20.889 49.110 -26.656 -99.200 -91.000 PHE 153 1.000 16.886 45.087 -12.508 -99.200 -91.000 PHE 170 1.000 10.036 52.020 -24.858 -99.200 -91.000 HIS 171 0.900 1.732 43.773 -24.243 -99.200 -91.000 HIS 173 0.900 3.089 48.493 -20.448 -99.200 -91.000 TYR 174 0.840 -0.650 47.137 -23.502 -99.200 -91.000 TRP 192 1.040 -3.343 52.480 -15.947 -99.200 -91.000 TRP6 192 1.020 -1.113 51.962 -16.566 -99.200 -91.000 HIS 199 0.900 10.153 40.195 -17.977 -99.200 -91.000 TRP 202 1.040 5.700 44.608 -7.444 -99.200 -91.000 TRP6 202 1.020 4.786 42.680 -6.405 -99.200 -91.000 PHE 206 1.000 -7.552 48.745 -10.258 -99.200 -91.000 TYR 208 0.840 -14.532 52.911 -12.566 -99.200 -91.000 TYR 214 0.840 -4.906 47.395 -5.608 -99.200 -91.000 TRP 220 1.040 -12.768 38.772 -10.894 -99.200 -91.000 TRP6 220 1.020 -10.934 37.314 -10.537 -99.200 -91.000 TRP 228 1.040 -7.902 33.020 -13.626 -99.200 -91.000 TRP6 228 1.020 -6.236 31.353 -13.359 -99.200 -91.000 PHE 234 1.000 3.904 32.992 -22.472 -99.200 -91.000 TYR 246 0.840 -4.589 42.558 -3.766 -99.200 -91.000 PHE 248 1.000 4.682 38.967 2.263 -99.200 -91.000 TYR 249 0.840 5.600 40.789 -2.087 -99.200 -91.000 TRP 263 1.040 13.790 28.770 -6.182 -99.200 -91.000 TRP6 263 1.020 13.522 27.508 -8.168 -99.200 -91.000 TYR 265 0.840 3.312 31.624 -5.377 -99.200 -91.000 HIS 266 0.900 7.566 29.334 -10.272 -99.200 -91.000 TRP 275 1.040 1.236 27.883 -5.510 -99.200 -91.000 TRP6 275 1.020 -0.064 29.264 -4.087 -99.200 -91.000 TYR 276 0.840 2.763 30.619 -11.596 -99.200 -91.000 TRP 280 1.040 -0.975 24.792 -21.212 -99.200 -91.000 TRP6 280 1.020 -2.936 26.110 -21.104 -99.200 -91.000 TRP 289 1.040 10.705 27.692 -22.654 -99.200 -91.000 TRP6 289 1.020 10.241 30.017 -22.679 -99.200 -91.000 TRP 291 1.040 0.565 26.557 -25.807 -99.200 -91.000 TRP6 291 1.020 0.712 28.913 -26.018 -99.200 -91.000 TYR 292 0.840 7.274 31.984 -26.113 -99.200 -91.000 PHE 309 1.000 3.256 30.215 -50.110 -99.200 -91.000 PHE 334 1.000 1.360 27.466 -44.434 -99.200 -91.000 HIS 352 0.900 10.782 48.814 -29.019 -99.200 -91.000 PHE 355 1.000 11.412 56.542 -26.463 -99.200 -91.000 PHE 367 1.000 5.656 56.435 -25.317 -99.200 -91.000 HIS 378 0.900 10.729 58.300 -2.356 -99.200 -91.000 HIS 398 0.900 9.767 65.428 -20.315 -99.200 -91.000 TYR 413 0.840 10.029 42.115 3.932 -99.200 -91.000 TYR 414 0.840 9.280 40.758 -6.741 -99.200 -91.000 PHE 429 1.000 29.483 41.527 -19.616 -99.200 -91.000 TYR 442 0.840 29.935 28.162 -3.424 -99.200 -91.000 HIS 472 0.900 34.771 38.205 -18.537 -99.200 -91.000 TYR 473 0.840 32.465 34.677 -15.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obbB1 VAL 4 HA 0.06 -0.07 0.24 -0.75 4.13 3.61 1obbB1 VAL 4 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1obbB1 VAL 4 HG13 0.18 -0.02 -0.14 -0.04 0.97 0.95 1obbB1 VAL 4 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 1obbB1 LYS 5 H 0.06 0.14 0.21 -0.55 8.42 8.28 1obbB1 LYS 5 HA 0.01 0.30 1.18 -0.75 4.32 5.06 1obbB1 LYS 5 HB2 0.02 0.01 0.02 -0.04 1.87 1.87 1obbB1 LYS 5 HB3 0.03 0.10 0.15 -0.04 1.79 2.04 1obbB1 LYS 5 HG2 0.03 -0.08 -0.41 -0.04 1.46 0.96 1obbB1 LYS 5 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.31 1obbB1 LYS 5 HD2 0.01 -0.07 -0.14 -0.04 1.69 1.45 1obbB1 LYS 5 HD3 0.02 0.05 -0.47 -0.04 1.68 1.23 1obbB1 LYS 5 HE2 0.03 0.04 -0.17 -0.04 2.99 2.85 1obbB1 LYS 5 HE3 0.02 -0.17 -0.15 -0.04 2.99 2.65 1obbB1 ILE 6 H 0.01 0.80 0.42 -0.55 8.25 8.94 1obbB1 ILE 6 HA 0.17 0.20 1.09 -0.75 4.18 4.88 1obbB1 ILE 6 HB 0.00 -0.02 0.11 -0.04 1.89 1.95 1obbB1 ILE 6 HG12 0.16 -0.00 -0.14 -0.04 1.49 1.47 1obbB1 ILE 6 HG13 0.08 0.03 -0.36 -0.04 1.21 0.91 1obbB1 ILE 6 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.75 1obbB1 ILE 6 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 1obbB1 GLY 7 H 0.11 0.75 0.48 -0.55 8.43 9.22 1obbB1 GLY 7 HA2 0.05 0.17 1.10 -0.51 4.01 4.83 1obbB1 GLY 7 HA3 0.06 0.16 0.41 -0.51 4.01 4.13 1obbB1 ILE 8 H 0.07 0.71 0.36 -0.55 8.25 8.84 1obbB1 ILE 8 HA 0.08 0.28 1.19 -0.75 4.18 4.98 1obbB1 ILE 8 HB 0.11 -0.05 0.17 -0.04 1.89 2.08 1obbB1 ILE 8 HG12 0.11 0.04 -0.21 -0.04 1.49 1.39 1obbB1 ILE 8 HG13 0.08 0.08 -0.38 -0.04 1.21 0.95 1obbB1 ILE 8 HG23 0.15 -0.04 -0.25 -0.04 0.93 0.75 1obbB1 ILE 8 HD13 0.11 -0.00 -0.12 -0.04 0.88 0.82 1obbB1 ILE 9 H 0.04 0.88 0.35 -0.55 8.25 8.97 1obbB1 ILE 9 HA 0.07 0.07 0.74 -0.75 4.18 4.30 1obbB1 ILE 9 HB 0.03 -0.04 0.20 -0.04 1.89 2.04 1obbB1 ILE 9 HG12 0.04 -0.02 -0.14 -0.04 1.49 1.33 1obbB1 ILE 9 HG13 0.05 0.09 -0.18 -0.04 1.21 1.12 1obbB1 ILE 9 HG23 0.09 -0.03 -0.10 -0.04 0.93 0.84 1obbB1 ILE 9 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.72 1obbB1 GLY 10 H 0.07 0.50 0.33 -0.55 8.43 8.78 1obbB1 GLY 10 HA2 0.05 -0.11 0.41 -0.51 4.01 3.85 1obbB1 GLY 10 HA3 0.03 0.08 0.57 -0.51 4.01 4.18 1obbB1 ALA 11 H 0.06 0.55 0.11 -0.55 8.40 8.57 1obbB1 ALA 11 HA 0.09 0.10 0.17 -0.75 4.34 3.95 1obbB1 ALA 11 HB3 0.07 0.05 0.04 -0.04 1.41 1.52 1obbB1 GLY 12 H 0.03 -0.06 -0.73 -0.55 8.43 7.12 1obbB1 GLY 12 HA2 0.00 0.16 0.18 -0.51 4.01 3.85 1obbB1 GLY 12 HA3 0.00 -0.12 0.16 -0.51 4.01 3.55 1obbB1 SER 13 H 0.03 0.58 -0.43 -0.55 8.46 8.09 1obbB1 SER 13 HA 0.01 -0.01 0.54 -0.75 4.49 4.28 1obbB1 SER 13 HB2 -0.01 0.11 0.14 -0.04 3.95 4.15 1obbB1 SER 13 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 1obbB1 ALA 14 H -0.02 0.29 0.19 -0.55 8.40 8.32 1obbB1 ALA 14 HA -0.02 0.11 0.24 -0.75 4.34 3.92 1obbB1 ALA 14 HB3 -0.06 0.02 0.06 -0.04 1.41 1.38 1obbB1 VAL 15 H -0.02 0.09 -0.03 -0.55 8.24 7.73 1obbB1 VAL 15 HA -0.06 0.15 0.39 -0.75 4.13 3.86 1obbB1 VAL 15 HB -0.00 -0.07 0.09 -0.04 2.12 2.09 1obbB1 VAL 15 HG13 -0.06 0.04 -0.08 -0.04 0.97 0.83 1obbB1 VAL 15 HG23 -0.07 0.01 0.04 -0.04 0.95 0.89 1obbB1 PHE 16 H 0.15 0.04 -0.23 -0.55 8.34 7.75 1obbB1 PHE 16 HA -0.05 0.06 0.31 -0.75 4.62 4.18 1obbB1 PHE 16 HB2 -0.03 -0.04 0.06 -0.04 3.15 3.09 1obbB1 PHE 16 HB3 -0.04 0.13 0.06 -0.04 3.06 3.17 1obbB1 PHE 16 HD2 -0.04 0.03 -0.17 -0.04 7.28 7.05 1obbB1 PHE 16 HE2 -0.16 0.02 -0.11 -0.04 7.38 7.09 1obbB1 PHE 16 HZ -0.81 0.01 -0.12 -0.04 7.32 6.36 1obbB1 SER 17 H 0.14 0.55 -0.13 -0.55 8.46 8.48 1obbB1 SER 17 HA -0.01 0.01 0.41 -0.75 4.49 4.15 1obbB1 SER 17 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 1obbB1 SER 17 HB3 0.02 -0.03 -0.06 -0.04 3.93 3.83 1obbB1 LEU 18 H -0.07 0.70 -0.02 -0.55 8.37 8.44 1obbB1 LEU 18 HA -0.16 0.02 0.42 -0.75 4.35 3.87 1obbB1 LEU 18 HB2 -0.12 0.07 0.05 -0.04 1.64 1.61 1obbB1 LEU 18 HB3 -0.18 0.00 -0.03 -0.04 1.64 1.39 1obbB1 LEU 18 HG -0.09 0.05 0.09 -0.04 1.64 1.65 1obbB1 LEU 18 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.72 1obbB1 LEU 18 HD23 -0.15 -0.00 -0.04 -0.04 0.89 0.66 1obbB1 ARG 19 H -0.16 0.49 -0.27 -0.55 8.46 7.96 1obbB1 ARG 19 HA -0.16 0.19 0.51 -0.75 4.34 4.13 1obbB1 ARG 19 HB2 -0.23 0.05 0.14 -0.04 1.90 1.81 1obbB1 ARG 19 HB3 -0.17 -0.14 0.04 -0.04 1.80 1.49 1obbB1 ARG 19 HG2 -0.13 0.18 0.09 -0.04 1.67 1.78 1obbB1 ARG 19 HG3 -0.12 0.17 0.10 -0.04 1.67 1.77 1obbB1 ARG 19 HD2 -0.13 -0.09 -0.05 -0.04 3.22 2.92 1obbB1 ARG 19 HD3 -0.14 -0.11 0.03 -0.04 3.22 2.96 1obbB1 LEU 20 H -0.27 0.44 -0.16 -0.55 8.37 7.84 1obbB1 LEU 20 HA -0.16 -0.03 0.44 -0.75 4.35 3.84 1obbB1 LEU 20 HB2 -0.14 0.13 0.09 -0.04 1.64 1.66 1obbB1 LEU 20 HB3 -0.12 -0.02 -0.04 -0.04 1.64 1.42 1obbB1 LEU 20 HG -0.90 0.28 0.04 -0.04 1.64 1.02 1obbB1 LEU 20 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.57 1obbB1 LEU 20 HD23 -0.40 -0.04 -0.07 -0.04 0.89 0.34 1obbB1 VAL 21 H -0.08 0.52 -0.18 -0.55 8.24 7.96 1obbB1 VAL 21 HA 0.20 0.02 0.32 -0.75 4.13 3.91 1obbB1 VAL 21 HB -0.16 0.12 0.20 -0.04 2.12 2.24 1obbB1 VAL 21 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.72 1obbB1 VAL 21 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.90 1obbB1 SER 22 H -0.17 0.63 -0.09 -0.55 8.46 8.28 1obbB1 SER 22 HA -0.06 -0.02 0.31 -0.75 4.49 3.97 1obbB1 SER 22 HB2 -0.31 -0.04 0.24 -0.04 3.95 3.80 1obbB1 SER 22 HB3 -0.13 -0.01 0.26 -0.04 3.93 4.01 1obbB1 ASP 23 H -0.06 0.55 -0.13 -0.55 8.40 8.21 1obbB1 ASP 23 HA -0.01 0.04 0.40 -0.75 4.63 4.31 1obbB1 ASP 23 HB2 -0.06 0.00 0.10 -0.04 2.71 2.71 1obbB1 ASP 23 HB3 -0.03 -0.05 -0.04 -0.04 2.70 2.53 1obbB1 LEU 24 H 0.00 0.68 -0.17 -0.55 8.37 8.34 1obbB1 LEU 24 HA -0.00 -0.03 0.36 -0.75 4.35 3.92 1obbB1 LEU 24 HB2 0.07 0.16 0.14 -0.04 1.64 1.97 1obbB1 LEU 24 HB3 0.03 -0.01 -0.11 -0.04 1.64 1.51 1obbB1 LEU 24 HG -0.02 -0.06 -0.02 -0.04 1.64 1.49 1obbB1 LEU 24 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.68 1obbB1 LEU 24 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1obbB1 CYS 25 H 0.10 0.56 -0.25 -0.55 8.50 8.35 1obbB1 CYS 25 HA 0.08 -0.03 0.27 -0.75 4.58 4.15 1obbB1 CYS 25 HB2 0.22 0.23 0.08 -0.04 2.97 3.46 1obbB1 CYS 25 HB3 0.12 -0.05 -0.03 -0.04 2.97 2.96 1obbB1 LYS 26 H 0.05 0.32 -0.48 -0.55 8.42 7.75 1obbB1 LYS 26 HA 0.03 0.11 0.67 -0.75 4.32 4.36 1obbB1 LYS 26 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 1obbB1 LYS 26 HB3 0.02 -0.09 0.16 -0.04 1.79 1.84 1obbB1 LYS 26 HG2 0.04 -0.04 -0.04 -0.04 1.46 1.39 1obbB1 LYS 26 HG3 0.08 0.09 -0.07 -0.04 1.46 1.51 1obbB1 LYS 26 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.55 1obbB1 LYS 26 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.57 1obbB1 LYS 26 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.92 1obbB1 LYS 26 HE3 0.06 -0.04 -0.04 -0.04 2.99 2.93 1obbB1 THR 27 H 0.02 0.50 -0.47 -0.55 8.28 7.78 1obbB1 THR 27 HA -0.00 0.17 0.96 -0.75 4.39 4.77 1obbB1 THR 27 HB -0.01 0.06 0.17 -0.04 4.32 4.50 1obbB1 THR 27 HG23 -0.02 -0.06 -0.07 -0.04 1.22 1.03 1obbB1 PRO 28 HA 0.00 0.08 0.37 -0.51 4.44 4.38 1obbB1 PRO 28 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1obbB1 PRO 28 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1obbB1 PRO 28 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.02 1obbB1 PRO 28 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1obbB1 PRO 28 HD2 0.00 0.16 0.25 -0.04 3.68 4.04 1obbB1 PRO 28 HD3 0.00 0.19 -0.07 -0.04 3.65 3.74 1obbB1 GLY 29 H -0.01 0.07 -0.38 -0.55 8.43 7.56 1obbB1 GLY 29 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 1obbB1 GLY 29 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.73 1obbB1 LEU 30 H -0.01 0.67 -0.23 -0.55 8.37 8.26 1obbB1 LEU 30 HA -0.01 0.23 0.90 -0.75 4.35 4.72 1obbB1 LEU 30 HB2 -0.02 0.10 0.06 -0.04 1.64 1.73 1obbB1 LEU 30 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.61 1obbB1 LEU 30 HG -0.04 -0.11 -0.29 -0.04 1.64 1.16 1obbB1 LEU 30 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.68 1obbB1 LEU 30 HD23 -0.04 0.06 -0.13 -0.04 0.89 0.74 1obbB1 SER 31 H -0.00 0.34 -0.17 -0.55 8.46 8.08 1obbB1 SER 31 HA 0.00 -0.01 0.43 -0.75 4.49 4.17 1obbB1 SER 31 HB2 0.00 -0.00 0.19 -0.04 3.95 4.10 1obbB1 SER 31 HB3 0.00 0.04 0.14 -0.04 3.93 4.06 1obbB1 GLY 32 H -0.00 0.79 0.43 -0.55 8.43 9.09 1obbB1 GLY 32 HA2 -0.00 -0.11 0.35 -0.51 4.01 3.74 1obbB1 GLY 32 HA3 -0.00 0.10 0.65 -0.51 4.01 4.25 1obbB1 SER 33 H -0.02 0.33 -0.08 -0.55 8.46 8.14 1obbB1 SER 33 HA -0.02 0.24 0.55 -0.75 4.49 4.51 1obbB1 SER 33 HB2 -0.06 -0.14 0.05 -0.04 3.95 3.77 1obbB1 SER 33 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.87 1obbB1 THR 34 H -0.04 0.67 0.44 -0.55 8.28 8.80 1obbB1 THR 34 HA -0.13 0.15 1.00 -0.75 4.39 4.65 1obbB1 THR 34 HB -0.03 0.02 0.17 -0.04 4.32 4.45 1obbB1 THR 34 HG23 -0.03 -0.04 -0.20 -0.04 1.22 0.91 1obbB1 VAL 35 H -0.32 0.83 0.39 -0.55 8.24 8.58 1obbB1 VAL 35 HA -0.12 0.34 1.15 -0.75 4.13 4.75 1obbB1 VAL 35 HB -1.23 -0.05 0.11 -0.04 2.12 0.91 1obbB1 VAL 35 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1obbB1 VAL 35 HG23 -0.37 0.01 -0.23 -0.04 0.95 0.33 1obbB1 THR 36 H 0.00 0.65 0.32 -0.55 8.28 8.71 1obbB1 THR 36 HA 0.04 0.12 0.84 -0.75 4.39 4.64 1obbB1 THR 36 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 1obbB1 THR 36 HG23 0.04 -0.02 -0.35 -0.04 1.22 0.85 1obbB1 LEU 37 H 0.10 0.83 0.40 -0.55 8.37 9.15 1obbB1 LEU 37 HA 0.09 0.11 0.92 -0.75 4.35 4.71 1obbB1 LEU 37 HB2 0.09 0.00 0.19 -0.04 1.64 1.89 1obbB1 LEU 37 HB3 0.08 -0.13 0.04 -0.04 1.64 1.59 1obbB1 LEU 37 HG 0.28 0.17 -0.03 -0.04 1.64 2.02 1obbB1 LEU 37 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1obbB1 LEU 37 HD23 0.19 0.00 -0.14 -0.04 0.89 0.91 1obbB1 MET 38 H 0.07 0.56 0.41 -0.55 8.47 8.96 1obbB1 MET 38 HA 0.05 0.49 1.01 -0.75 4.52 5.31 1obbB1 MET 38 HB2 0.05 0.08 -0.27 -0.04 2.15 1.97 1obbB1 MET 38 HB3 0.06 -0.00 0.01 -0.04 2.03 2.06 1obbB1 MET 38 HG2 0.05 0.03 -0.33 -0.04 2.63 2.35 1obbB1 MET 38 HG3 0.05 0.06 -0.39 -0.04 2.56 2.25 1obbB1 MET 38 HE3 0.11 -0.01 -0.37 -0.04 2.10 1.79 1obbB1 ASP 39 H 0.04 0.63 0.34 -0.55 8.40 8.87 1obbB1 ASP 39 HA 0.05 -0.01 0.48 -0.75 4.63 4.40 1obbB1 ASP 39 HB2 0.03 0.05 -0.26 -0.04 2.71 2.50 1obbB1 ASP 39 HB3 0.02 0.11 -0.12 -0.04 2.70 2.68 1obbB1 ILE 40 H 0.02 0.09 0.16 -0.55 8.25 7.97 1obbB1 ILE 40 HA 0.02 0.30 0.93 -0.75 4.18 4.68 1obbB1 ILE 40 HB -0.01 0.07 0.16 -0.04 1.89 2.07 1obbB1 ILE 40 HG12 -0.01 -0.11 0.10 -0.04 1.49 1.42 1obbB1 ILE 40 HG13 -0.01 0.01 -0.14 -0.04 1.21 1.03 1obbB1 ILE 40 HG23 0.00 0.03 -0.02 -0.04 0.93 0.90 1obbB1 ILE 40 HD13 -0.06 0.02 0.01 -0.04 0.88 0.81 1obbB1 ASP 41 H 0.01 -0.01 -0.04 -0.55 8.40 7.81 1obbB1 ASP 41 HA -0.00 0.22 0.78 -0.75 4.63 4.88 1obbB1 ASP 41 HB2 -0.00 0.06 0.10 -0.04 2.71 2.83 1obbB1 ASP 41 HB3 -0.00 -0.05 0.21 -0.04 2.70 2.82 1obbB1 GLU 42 H -0.00 0.36 0.04 -0.55 8.60 8.45 1obbB1 GLU 42 HA 0.00 0.09 0.23 -0.75 4.29 3.85 1obbB1 GLU 42 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 1obbB1 GLU 42 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1obbB1 GLU 42 HG2 -0.00 0.06 -0.05 -0.04 2.34 2.31 1obbB1 GLU 42 HG3 -0.01 -0.01 -0.31 -0.04 2.34 1.98 1obbB1 GLU 43 H -0.01 0.07 -0.22 -0.55 8.60 7.88 1obbB1 GLU 43 HA -0.03 0.16 0.42 -0.75 4.29 4.09 1obbB1 GLU 43 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 1obbB1 GLU 43 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 1obbB1 GLU 43 HG2 -0.05 0.02 -0.13 -0.04 2.34 2.14 1obbB1 GLU 43 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 1obbB1 ARG 44 H -0.02 0.06 -0.09 -0.55 8.46 7.85 1obbB1 ARG 44 HA -0.05 0.13 0.45 -0.75 4.34 4.12 1obbB1 ARG 44 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 1obbB1 ARG 44 HB3 -0.03 0.12 0.13 -0.04 1.80 1.98 1obbB1 ARG 44 HG2 -0.05 0.08 0.06 -0.04 1.67 1.72 1obbB1 ARG 44 HG3 -0.03 -0.10 0.08 -0.04 1.67 1.58 1obbB1 ARG 44 HD2 -0.03 0.02 0.05 -0.04 3.22 3.21 1obbB1 ARG 44 HD3 -0.02 -0.09 0.06 -0.04 3.22 3.13 1obbB1 LEU 45 H -0.01 0.44 -0.33 -0.55 8.37 7.93 1obbB1 LEU 45 HA 0.00 0.00 0.21 -0.75 4.35 3.81 1obbB1 LEU 45 HB2 0.01 -0.14 -0.12 -0.04 1.64 1.36 1obbB1 LEU 45 HB3 0.00 0.14 0.02 -0.04 1.64 1.76 1obbB1 LEU 45 HG 0.02 0.07 -0.32 -0.04 1.64 1.37 1obbB1 LEU 45 HD13 0.04 -0.01 -0.27 -0.04 0.93 0.65 1obbB1 LEU 45 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 1obbB1 ASP 46 H -0.01 0.59 -0.07 -0.55 8.40 8.36 1obbB1 ASP 46 HA -0.01 0.04 0.38 -0.75 4.63 4.28 1obbB1 ASP 46 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 1obbB1 ASP 46 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.63 1obbB1 ALA 47 H -0.04 0.42 -0.24 -0.55 8.40 7.99 1obbB1 ALA 47 HA -0.06 0.04 0.41 -0.75 4.34 3.98 1obbB1 ALA 47 HB3 -0.07 0.05 0.05 -0.04 1.41 1.40 1obbB1 ILE 48 H -0.04 0.47 -0.16 -0.55 8.25 7.97 1obbB1 ILE 48 HA -0.07 0.01 0.41 -0.75 4.18 3.77 1obbB1 ILE 48 HB -0.02 0.04 0.02 -0.04 1.89 1.88 1obbB1 ILE 48 HG12 -0.03 0.29 0.09 -0.04 1.49 1.80 1obbB1 ILE 48 HG13 -0.02 0.11 -0.06 -0.04 1.21 1.21 1obbB1 ILE 48 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.73 1obbB1 ILE 48 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.72 1obbB1 LEU 49 H -0.03 0.52 -0.20 -0.55 8.37 8.11 1obbB1 LEU 49 HA -0.09 0.01 0.35 -0.75 4.35 3.87 1obbB1 LEU 49 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1obbB1 LEU 49 HB3 -0.01 0.10 0.10 -0.04 1.64 1.79 1obbB1 LEU 49 HG 0.01 0.03 -0.23 -0.04 1.64 1.41 1obbB1 LEU 49 HD13 0.09 0.03 -0.18 -0.04 0.93 0.83 1obbB1 LEU 49 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1obbB1 THR 50 H -0.05 0.65 -0.15 -0.55 8.28 8.18 1obbB1 THR 50 HA -0.03 0.03 0.41 -0.75 4.39 4.04 1obbB1 THR 50 HB -0.05 0.05 0.21 -0.04 4.32 4.49 1obbB1 THR 50 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.12 1obbB1 ILE 51 H -0.07 0.58 -0.05 -0.55 8.25 8.16 1obbB1 ILE 51 HA -0.03 0.03 0.43 -0.75 4.18 3.86 1obbB1 ILE 51 HB -0.09 0.05 0.16 -0.04 1.89 1.98 1obbB1 ILE 51 HG12 -0.04 -0.05 -0.04 -0.04 1.49 1.32 1obbB1 ILE 51 HG13 -0.06 0.08 0.09 -0.04 1.21 1.28 1obbB1 ILE 51 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1obbB1 ILE 51 HD13 -0.08 -0.00 0.01 -0.04 0.88 0.77 1obbB1 ALA 52 H -0.18 0.69 -0.11 -0.55 8.40 8.26 1obbB1 ALA 52 HA -0.25 -0.02 0.34 -0.75 4.34 3.66 1obbB1 ALA 52 HB3 -0.77 0.01 0.06 -0.04 1.41 0.67 1obbB1 LYS 53 H -0.19 0.63 -0.06 -0.55 8.42 8.24 1obbB1 LYS 53 HA -0.03 0.05 0.48 -0.75 4.32 4.06 1obbB1 LYS 53 HB2 -0.02 0.07 0.11 -0.04 1.87 1.99 1obbB1 LYS 53 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1obbB1 LYS 53 HG2 0.05 -0.08 0.07 -0.04 1.46 1.46 1obbB1 LYS 53 HG3 -0.05 0.29 0.12 -0.04 1.46 1.78 1obbB1 LYS 53 HD2 0.08 -0.01 0.08 -0.04 1.69 1.79 1obbB1 LYS 53 HD3 0.10 0.09 0.04 -0.04 1.68 1.88 1obbB1 LYS 53 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 1obbB1 LYS 53 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 1obbB1 LYS 54 H -0.03 0.42 -0.29 -0.55 8.42 7.95 1obbB1 LYS 54 HA 0.00 0.06 0.45 -0.75 4.32 4.08 1obbB1 LYS 54 HB2 -0.00 0.21 0.18 -0.04 1.87 2.21 1obbB1 LYS 54 HB3 0.02 0.03 0.14 -0.04 1.79 1.94 1obbB1 LYS 54 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1obbB1 LYS 54 HG3 0.02 -0.20 0.04 -0.04 1.46 1.27 1obbB1 LYS 54 HD2 0.00 -0.04 0.09 -0.04 1.69 1.70 1obbB1 LYS 54 HD3 0.01 0.03 0.02 -0.04 1.68 1.71 1obbB1 LYS 54 HE2 0.02 0.05 0.02 -0.04 2.99 3.03 1obbB1 LYS 54 HE3 0.01 -0.24 0.08 -0.04 2.99 2.80 1obbB1 TYR 55 H 0.08 0.58 -0.10 -0.55 8.29 8.31 1obbB1 TYR 55 HA -0.03 -0.07 0.48 -0.75 4.56 4.19 1obbB1 TYR 55 HB2 -0.06 -0.00 0.08 -0.04 3.06 3.04 1obbB1 TYR 55 HB3 -0.09 0.13 0.12 -0.04 2.98 3.11 1obbB1 TYR 55 HD2 -0.02 -0.00 -0.14 -0.04 7.15 6.95 1obbB1 TYR 55 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 1obbB1 VAL 56 H 0.08 0.58 -0.08 -0.55 8.24 8.27 1obbB1 VAL 56 HA 0.05 -0.02 0.36 -0.75 4.13 3.76 1obbB1 VAL 56 HB 0.09 0.08 0.18 -0.04 2.12 2.43 1obbB1 VAL 56 HG13 0.11 0.02 -0.13 -0.04 0.97 0.94 1obbB1 VAL 56 HG23 0.31 -0.00 -0.04 -0.04 0.95 1.18 1obbB1 GLU 57 H -0.00 0.44 -0.27 -0.55 8.60 8.22 1obbB1 GLU 57 HA -0.01 0.04 0.39 -0.75 4.29 3.97 1obbB1 GLU 57 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1obbB1 GLU 57 HB3 -0.01 0.12 0.22 -0.04 1.99 2.28 1obbB1 GLU 57 HG2 -0.02 0.00 -0.25 -0.04 2.34 2.03 1obbB1 GLU 57 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 1obbB1 GLU 58 H -0.08 0.43 -0.07 -0.55 8.60 8.33 1obbB1 GLU 58 HA -0.07 -0.04 0.45 -0.75 4.29 3.87 1obbB1 GLU 58 HB2 -0.21 0.20 0.34 -0.04 2.09 2.37 1obbB1 GLU 58 HB3 -0.22 -0.00 0.09 -0.04 1.99 1.82 1obbB1 GLU 58 HG2 -0.05 0.02 0.19 -0.04 2.34 2.45 1obbB1 GLU 58 HG3 -0.05 -0.09 0.16 -0.04 2.34 2.31 1obbB1 VAL 59 H -0.33 0.50 0.02 -0.55 8.24 7.87 1obbB1 VAL 59 HA -0.13 0.02 0.40 -0.75 4.13 3.67 1obbB1 VAL 59 HB -0.12 -0.01 0.11 -0.04 2.12 2.06 1obbB1 VAL 59 HG13 -0.51 -0.00 0.03 -0.04 0.97 0.44 1obbB1 VAL 59 HG23 -0.15 0.03 -0.09 -0.04 0.95 0.69 1obbB1 GLY 60 H -0.07 0.32 -0.80 -0.55 8.43 7.33 1obbB1 GLY 60 HA2 -0.02 0.05 0.33 -0.51 4.01 3.87 1obbB1 GLY 60 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.82 1obbB1 ALA 61 H -0.01 0.20 -0.10 -0.55 8.40 7.94 1obbB1 ALA 61 HA 0.01 0.11 0.55 -0.75 4.34 4.25 1obbB1 ALA 61 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1obbB1 ASP 62 H 0.02 0.16 0.10 -0.55 8.40 8.13 1obbB1 ASP 62 HA 0.02 0.19 0.79 -0.75 4.63 4.88 1obbB1 ASP 62 HB2 0.01 0.07 0.06 -0.04 2.71 2.81 1obbB1 ASP 62 HB3 0.01 -0.06 0.26 -0.04 2.70 2.87 1obbB1 LEU 63 H 0.06 0.37 -0.05 -0.55 8.37 8.20 1obbB1 LEU 63 HA -0.03 0.33 0.79 -0.75 4.35 4.68 1obbB1 LEU 63 HB2 0.16 -0.07 -0.11 -0.04 1.64 1.58 1obbB1 LEU 63 HB3 -0.15 0.01 -0.17 -0.04 1.64 1.29 1obbB1 LEU 63 HG 0.04 -0.10 -0.51 -0.04 1.64 1.03 1obbB1 LEU 63 HD13 0.12 -0.02 -0.26 -0.04 0.93 0.73 1obbB1 LEU 63 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 1obbB1 LYS 64 H -0.09 0.61 0.22 -0.55 8.42 8.60 1obbB1 LYS 64 HA 0.05 0.10 0.81 -0.75 4.32 4.53 1obbB1 LYS 64 HB2 -0.04 -0.07 0.08 -0.04 1.87 1.80 1obbB1 LYS 64 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1obbB1 LYS 64 HG2 -0.03 0.22 -0.07 -0.04 1.46 1.54 1obbB1 LYS 64 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.35 1obbB1 LYS 64 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.51 1obbB1 LYS 64 HD3 0.01 -0.08 -0.65 -0.04 1.68 0.92 1obbB1 LYS 64 HE2 0.01 -0.04 -0.17 -0.04 2.99 2.75 1obbB1 LYS 64 HE3 -0.00 0.10 -0.25 -0.04 2.99 2.80 1obbB1 PHE 65 H 0.20 0.22 0.20 -0.55 8.34 8.41 1obbB1 PHE 65 HA 0.02 0.33 1.08 -0.75 4.62 5.30 1obbB1 PHE 65 HB2 0.02 -0.01 0.11 -0.04 3.15 3.23 1obbB1 PHE 65 HB3 0.02 -0.03 -0.02 -0.04 3.06 2.98 1obbB1 PHE 65 HD2 0.02 0.04 -0.13 -0.04 7.28 7.17 1obbB1 PHE 65 HE2 0.02 -0.01 -0.14 -0.04 7.38 7.21 1obbB1 PHE 65 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.17 1obbB1 GLU 66 H 0.11 0.64 0.44 -0.55 8.60 9.24 1obbB1 GLU 66 HA 0.08 0.15 0.81 -0.75 4.29 4.58 1obbB1 GLU 66 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 1obbB1 GLU 66 HB3 0.04 0.06 -0.11 -0.04 1.99 1.94 1obbB1 GLU 66 HG2 0.02 0.11 -0.11 -0.04 2.34 2.32 1obbB1 GLU 66 HG3 0.04 -0.10 -0.22 -0.04 2.34 2.01 1obbB1 LYS 67 H 0.05 0.23 0.23 -0.55 8.42 8.38 1obbB1 LYS 67 HA 0.06 0.34 1.09 -0.75 4.32 5.05 1obbB1 LYS 67 HB2 0.04 -0.06 0.05 -0.04 1.87 1.86 1obbB1 LYS 67 HB3 0.05 0.02 -0.11 -0.04 1.79 1.71 1obbB1 LYS 67 HG2 0.04 0.03 0.01 -0.04 1.46 1.49 1obbB1 LYS 67 HG3 0.03 -0.00 -0.17 -0.04 1.46 1.28 1obbB1 LYS 67 HD2 0.02 -0.07 -0.14 -0.04 1.69 1.46 1obbB1 LYS 67 HD3 0.02 0.01 -0.12 -0.04 1.68 1.54 1obbB1 LYS 67 HE2 0.02 0.06 -0.04 -0.04 2.99 2.99 1obbB1 LYS 67 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1obbB1 THR 68 H 0.04 0.60 0.41 -0.55 8.28 8.79 1obbB1 THR 68 HA 0.03 0.10 0.54 -0.75 4.39 4.30 1obbB1 THR 68 HB 0.03 0.21 -0.19 -0.04 4.32 4.33 1obbB1 THR 68 HG23 0.04 0.00 -0.25 -0.04 1.22 0.97 1obbB1 MET 69 H 0.03 0.22 0.17 -0.55 8.47 8.34 1obbB1 MET 69 HA 0.04 0.25 0.94 -0.75 4.52 4.99 1obbB1 MET 69 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1obbB1 MET 69 HB3 0.02 -0.01 0.26 -0.04 2.03 2.26 1obbB1 MET 69 HG2 0.02 0.15 0.01 -0.04 2.63 2.77 1obbB1 MET 69 HG3 0.02 -0.04 -0.19 -0.04 2.56 2.31 1obbB1 MET 69 HE3 0.01 -0.01 0.09 -0.04 2.10 2.16 1obbB1 ASN 70 H 0.03 0.11 -0.10 -0.55 8.53 8.03 1obbB1 ASN 70 HA 0.04 0.19 0.87 -0.75 4.76 5.10 1obbB1 ASN 70 HB2 0.02 0.07 0.01 -0.04 2.88 2.94 1obbB1 ASN 70 HB3 0.03 0.02 0.14 -0.04 2.79 2.93 1obbB1 ASN 70 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 1obbB1 ASN 70 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 1obbB1 LEU 71 H 0.05 0.24 0.11 -0.55 8.37 8.22 1obbB1 LEU 71 HA 0.05 0.07 0.29 -0.75 4.35 4.00 1obbB1 LEU 71 HB2 0.10 -0.01 0.06 -0.04 1.64 1.75 1obbB1 LEU 71 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 1obbB1 LEU 71 HG -0.02 0.08 -0.16 -0.04 1.64 1.50 1obbB1 LEU 71 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1obbB1 LEU 71 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 1obbB1 ASP 72 H 0.02 0.07 -0.13 -0.55 8.40 7.81 1obbB1 ASP 72 HA 0.01 0.15 0.39 -0.75 4.63 4.42 1obbB1 ASP 72 HB2 0.01 -0.09 0.03 -0.04 2.71 2.63 1obbB1 ASP 72 HB3 0.01 0.10 -0.08 -0.04 2.70 2.69 1obbB1 ASP 73 H 0.02 0.02 -0.38 -0.55 8.40 7.51 1obbB1 ASP 73 HA 0.02 0.16 0.43 -0.75 4.63 4.48 1obbB1 ASP 73 HB2 0.02 -0.05 0.06 -0.04 2.71 2.71 1obbB1 ASP 73 HB3 0.02 0.09 -0.04 -0.04 2.70 2.74 1obbB1 VAL 74 H 0.03 0.17 -0.28 -0.55 8.24 7.61 1obbB1 VAL 74 HA 0.03 0.10 0.30 -0.75 4.13 3.81 1obbB1 VAL 74 HB 0.04 -0.08 -0.12 -0.04 2.12 1.92 1obbB1 VAL 74 HG13 0.03 0.01 -0.10 -0.04 0.97 0.88 1obbB1 VAL 74 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 1obbB1 ILE 75 H 0.02 0.16 -0.42 -0.55 8.25 7.46 1obbB1 ILE 75 HA 0.03 0.11 0.52 -0.75 4.18 4.08 1obbB1 ILE 75 HB 0.00 -0.00 0.00 -0.04 1.89 1.85 1obbB1 ILE 75 HG12 0.02 -0.01 -0.15 -0.04 1.49 1.31 1obbB1 ILE 75 HG13 0.01 0.00 -0.09 -0.04 1.21 1.10 1obbB1 ILE 75 HG23 -0.00 0.00 -0.30 -0.04 0.93 0.59 1obbB1 ILE 75 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.65 1obbB1 ILE 76 H 0.01 0.43 -0.03 -0.55 8.25 8.11 1obbB1 ILE 76 HA 0.00 0.06 0.34 -0.75 4.18 3.83 1obbB1 ILE 76 HB 0.01 0.01 0.09 -0.04 1.89 1.95 1obbB1 ILE 76 HG12 -0.00 0.05 0.04 -0.04 1.49 1.53 1obbB1 ILE 76 HG13 0.00 0.11 0.10 -0.04 1.21 1.38 1obbB1 ILE 76 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 1obbB1 ILE 76 HD13 0.00 -0.05 -0.05 -0.04 0.88 0.75 1obbB1 ASP 77 H -0.00 0.19 0.17 -0.55 8.40 8.21 1obbB1 ASP 77 HA -0.00 0.00 0.34 -0.75 4.63 4.22 1obbB1 ASP 77 HB2 0.01 0.27 -0.02 -0.04 2.71 2.92 1obbB1 ASP 77 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 1obbB1 ALA 78 H 0.01 0.42 -0.67 -0.55 8.40 7.62 1obbB1 ALA 78 HA 0.03 0.04 0.55 -0.75 4.34 4.21 1obbB1 ALA 78 HB3 0.04 0.05 -0.00 -0.04 1.41 1.45 1obbB1 ASP 79 H 0.06 0.64 0.46 -0.55 8.40 9.00 1obbB1 ASP 79 HA -0.13 0.15 0.80 -0.75 4.63 4.70 1obbB1 ASP 79 HB2 0.13 0.04 0.16 -0.04 2.71 2.99 1obbB1 ASP 79 HB3 -0.19 -0.00 0.10 -0.04 2.70 2.57 1obbB1 PHE 80 H 0.14 0.31 0.35 -0.55 8.34 8.59 1obbB1 PHE 80 HA 0.21 0.20 0.89 -0.75 4.62 5.17 1obbB1 PHE 80 HB2 0.08 -0.04 0.10 -0.04 3.15 3.25 1obbB1 PHE 80 HB3 0.13 -0.05 -0.05 -0.04 3.06 3.05 1obbB1 PHE 80 HD2 0.13 -0.03 -0.09 -0.04 7.28 7.25 1obbB1 PHE 80 HE2 -0.27 0.01 -0.06 -0.04 7.38 7.01 1obbB1 PHE 80 HZ -0.17 0.03 -0.03 -0.04 7.32 7.11 1obbB1 VAL 81 H 0.25 0.74 0.29 -0.55 8.24 8.96 1obbB1 VAL 81 HA 0.13 0.19 0.97 -0.75 4.13 4.67 1obbB1 VAL 81 HB 0.18 0.06 0.11 -0.04 2.12 2.43 1obbB1 VAL 81 HG13 0.11 -0.05 -0.21 -0.04 0.97 0.78 1obbB1 VAL 81 HG23 0.08 0.02 -0.23 -0.04 0.95 0.78 1obbB1 ILE 82 H 0.09 0.86 0.38 -0.55 8.25 9.04 1obbB1 ILE 82 HA -0.01 0.29 1.03 -0.75 4.18 4.74 1obbB1 ILE 82 HB 0.10 -0.02 0.17 -0.04 1.89 2.10 1obbB1 ILE 82 HG12 0.19 0.03 -0.11 -0.04 1.49 1.56 1obbB1 ILE 82 HG13 0.16 0.02 -0.24 -0.04 1.21 1.11 1obbB1 ILE 82 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 1obbB1 ILE 82 HD13 0.06 -0.00 -0.14 -0.04 0.88 0.76 1obbB1 ASN 83 H -0.21 0.69 0.37 -0.55 8.53 8.83 1obbB1 ASN 83 HA -0.04 0.11 1.17 -0.75 4.76 5.24 1obbB1 ASN 83 HB2 0.04 0.08 -0.02 -0.04 2.88 2.94 1obbB1 ASN 83 HB3 -0.22 0.03 0.20 -0.04 2.79 2.77 1obbB1 ASN 83 HD21 0.38 0.00 -0.10 -0.04 7.03 7.28 1obbB1 ASN 83 HD22 0.14 0.08 -0.05 -0.04 7.74 7.87 1obbB1 THR 84 H -0.11 0.75 0.31 -0.55 8.28 8.68 1obbB1 THR 84 HA -0.28 0.08 0.86 -0.75 4.39 4.30 1obbB1 THR 84 HB -1.13 0.01 -0.13 -0.04 4.32 3.03 1obbB1 THR 84 HG23 -0.18 0.05 -0.17 -0.04 1.22 0.88 1obbB1 ALA 85 H 0.03 0.07 -0.00 -0.55 8.40 7.95 1obbB1 ALA 85 HA 0.03 0.07 0.63 -0.75 4.34 4.31 1obbB1 ALA 85 HB3 0.17 -0.02 -0.10 -0.04 1.41 1.43 1obbB1 MET 86 H 0.03 0.12 0.13 -0.55 8.47 8.20 1obbB1 MET 86 HA 0.03 0.28 0.87 -0.75 4.52 4.95 1obbB1 MET 86 HB2 0.02 0.10 -0.00 -0.04 2.15 2.22 1obbB1 MET 86 HB3 0.01 -0.14 0.19 -0.04 2.03 2.04 1obbB1 MET 86 HG2 -0.05 0.05 -0.22 -0.04 2.63 2.38 1obbB1 MET 86 HG3 -0.04 0.15 0.04 -0.04 2.56 2.67 1obbB1 MET 86 HE3 -0.08 0.02 0.02 -0.04 2.10 2.02 1obbB1 VAL 87 H -0.06 0.26 0.01 -0.55 8.24 7.89 1obbB1 VAL 87 HA -0.16 -0.02 0.41 -0.75 4.13 3.61 1obbB1 VAL 87 HB -0.20 -0.04 -0.03 -0.04 2.12 1.81 1obbB1 VAL 87 HG13 -0.25 0.02 -0.17 -0.04 0.97 0.53 1obbB1 VAL 87 HG23 -0.32 0.06 -0.05 -0.04 0.95 0.60 1obbB1 GLY 88 H -0.10 0.13 0.19 -0.55 8.43 8.11 1obbB1 GLY 88 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 1obbB1 GLY 88 HA3 -0.11 0.16 0.57 -0.51 4.01 4.13 1obbB1 GLY 89 H -0.01 0.45 -0.54 -0.55 8.43 7.78 1obbB1 GLY 89 HA2 0.04 0.12 0.33 -0.51 4.01 3.99 1obbB1 GLY 89 HA3 0.08 -0.02 0.42 -0.51 4.01 3.98 1obbB1 HIS 90 H 0.30 0.17 0.19 -0.55 8.41 8.52 1obbB1 HIS 90 HA 0.11 0.12 0.49 -0.75 4.63 4.60 1obbB1 HIS 90 HB2 0.03 0.00 0.13 -0.04 3.26 3.39 1obbB1 HIS 90 HB3 0.10 0.05 0.07 -0.04 3.20 3.38 1obbB1 HIS 90 HD2 0.23 0.04 0.01 -0.04 6.97 7.20 1obbB1 HIS 90 HE1 0.05 0.02 0.02 -0.04 7.75 7.80 1obbB1 THR 91 H 0.14 0.06 -0.13 -0.55 8.28 7.80 1obbB1 THR 91 HA 0.11 0.08 0.45 -0.75 4.39 4.27 1obbB1 THR 91 HB 0.10 0.06 0.17 -0.04 4.32 4.61 1obbB1 THR 91 HG23 0.09 0.02 -0.11 -0.04 1.22 1.17 1obbB1 TYR 92 H 0.20 0.53 -0.11 -0.55 8.29 8.36 1obbB1 TYR 92 HA 0.06 0.02 0.42 -0.75 4.56 4.31 1obbB1 TYR 92 HB2 0.03 -0.02 0.16 -0.04 3.06 3.18 1obbB1 TYR 92 HB3 0.01 0.13 -0.02 -0.04 2.98 3.06 1obbB1 TYR 92 HD2 0.05 0.01 -0.09 -0.04 7.15 7.08 1obbB1 TYR 92 HE2 0.12 -0.02 -0.14 -0.04 6.85 6.78 1obbB1 LEU 93 H 0.10 0.32 -0.32 -0.55 8.37 7.92 1obbB1 LEU 93 HA -0.03 0.00 0.34 -0.75 4.35 3.91 1obbB1 LEU 93 HB2 0.03 0.07 0.17 -0.04 1.64 1.87 1obbB1 LEU 93 HB3 -0.18 0.06 0.01 -0.04 1.64 1.49 1obbB1 LEU 93 HG -0.14 0.15 -0.02 -0.04 1.64 1.59 1obbB1 LEU 93 HD13 -0.20 0.01 0.00 -0.04 0.93 0.71 1obbB1 LEU 93 HD23 -0.70 0.00 -0.03 -0.04 0.89 0.13 1obbB1 GLU 94 H 0.11 0.61 -0.05 -0.55 8.60 8.73 1obbB1 GLU 94 HA 0.13 0.04 0.48 -0.75 4.29 4.19 1obbB1 GLU 94 HB2 0.12 0.07 0.14 -0.04 2.09 2.38 1obbB1 GLU 94 HB3 0.13 -0.02 0.05 -0.04 1.99 2.10 1obbB1 GLU 94 HG2 0.26 0.09 0.07 -0.04 2.34 2.72 1obbB1 GLU 94 HG3 0.23 -0.02 0.01 -0.04 2.34 2.52 1obbB1 LYS 95 H 0.02 0.55 -0.13 -0.55 8.42 8.31 1obbB1 LYS 95 HA 0.02 0.00 0.40 -0.75 4.32 3.99 1obbB1 LYS 95 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1obbB1 LYS 95 HB3 -0.13 0.09 0.23 -0.04 1.79 1.95 1obbB1 LYS 95 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1obbB1 LYS 95 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 1obbB1 LYS 95 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1obbB1 LYS 95 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 1obbB1 LYS 95 HE2 0.06 -0.01 -0.00 -0.04 2.99 3.00 1obbB1 LYS 95 HE3 0.08 0.02 -0.05 -0.04 2.99 2.99 1obbB1 VAL 96 H -0.20 0.65 -0.05 -0.55 8.24 8.09 1obbB1 VAL 96 HA -0.08 0.03 0.46 -0.75 4.13 3.79 1obbB1 VAL 96 HB -0.05 0.14 0.16 -0.04 2.12 2.33 1obbB1 VAL 96 HG13 -0.12 -0.04 -0.08 -0.04 0.97 0.69 1obbB1 VAL 96 HG23 -0.60 0.01 0.06 -0.04 0.95 0.38 1obbB1 ARG 97 H 0.08 0.59 -0.12 -0.55 8.46 8.46 1obbB1 ARG 97 HA 0.04 -0.07 0.43 -0.75 4.34 3.99 1obbB1 ARG 97 HB2 0.16 0.14 0.11 -0.04 1.90 2.26 1obbB1 ARG 97 HB3 0.10 0.04 0.05 -0.04 1.80 1.94 1obbB1 ARG 97 HG2 0.07 -0.14 -0.20 -0.04 1.67 1.36 1obbB1 ARG 97 HG3 0.06 0.20 -0.28 -0.04 1.67 1.62 1obbB1 ARG 97 HD2 0.09 -0.06 -0.07 -0.04 3.22 3.14 1obbB1 ARG 97 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 1obbB1 GLN 98 H 0.06 0.69 -0.15 -0.55 8.47 8.52 1obbB1 GLN 98 HA 0.06 -0.02 0.42 -0.75 4.36 4.07 1obbB1 GLN 98 HB2 0.04 0.18 0.18 -0.04 2.15 2.51 1obbB1 GLN 98 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 1obbB1 GLN 98 HG2 0.07 -0.08 0.03 -0.04 2.40 2.37 1obbB1 GLN 98 HG3 0.07 0.21 0.11 -0.04 2.39 2.74 1obbB1 GLN 98 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.91 1obbB1 GLN 98 HE22 0.04 0.00 -0.00 -0.04 7.69 7.69 1obbB1 ILE 99 H 0.04 0.45 -0.15 -0.55 8.25 8.04 1obbB1 ILE 99 HA 0.06 0.03 0.43 -0.75 4.18 3.94 1obbB1 ILE 99 HB 0.04 0.13 0.21 -0.04 1.89 2.23 1obbB1 ILE 99 HG12 0.08 -0.04 0.01 -0.04 1.49 1.50 1obbB1 ILE 99 HG13 0.04 0.14 0.09 -0.04 1.21 1.44 1obbB1 ILE 99 HG23 0.19 -0.02 -0.09 -0.04 0.93 0.97 1obbB1 ILE 99 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 1obbB1 GLY 100 H 0.06 0.48 -0.10 -0.55 8.43 8.33 1obbB1 GLY 100 HA2 0.20 0.03 0.36 -0.51 4.01 4.09 1obbB1 GLY 100 HA3 0.10 -0.09 0.41 -0.51 4.01 3.91 1obbB1 GLU 101 H 0.10 0.58 -0.09 -0.55 8.60 8.65 1obbB1 GLU 101 HA 0.12 -0.03 0.19 -0.75 4.29 3.82 1obbB1 GLU 101 HB2 0.08 0.10 0.10 -0.04 2.09 2.32 1obbB1 GLU 101 HB3 0.10 -0.06 0.02 -0.04 1.99 2.00 1obbB1 GLU 101 HG2 0.16 0.02 0.10 -0.04 2.34 2.58 1obbB1 GLU 101 HG3 0.11 0.40 0.12 -0.04 2.34 2.93 1obbB1 LYS 102 H 0.02 0.46 -0.38 -0.55 8.42 7.97 1obbB1 LYS 102 HA -0.12 -0.03 0.40 -0.75 4.32 3.82 1obbB1 LYS 102 HB2 -0.12 0.02 0.14 -0.04 1.87 1.87 1obbB1 LYS 102 HB3 -0.28 0.22 0.22 -0.04 1.79 1.91 1obbB1 LYS 102 HG2 -0.66 -0.01 -0.11 -0.04 1.46 0.64 1obbB1 LYS 102 HG3 -0.23 -0.06 0.05 -0.04 1.46 1.18 1obbB1 LYS 102 HD2 -0.14 -0.03 0.00 -0.04 1.69 1.48 1obbB1 LYS 102 HD3 -0.58 0.03 -0.01 -0.04 1.68 1.07 1obbB1 LYS 102 HE2 -0.29 -0.01 -0.04 -0.04 2.99 2.61 1obbB1 LYS 102 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1obbB1 TYR 103 H 0.11 0.41 -0.21 -0.55 8.29 8.06 1obbB1 TYR 103 HA 0.01 0.12 0.73 -0.75 4.56 4.67 1obbB1 TYR 103 HB2 0.21 0.04 0.15 -0.04 3.06 3.42 1obbB1 TYR 103 HB3 0.12 -0.05 0.22 -0.04 2.98 3.23 1obbB1 TYR 103 HD2 0.04 0.08 0.01 -0.04 7.15 7.24 1obbB1 TYR 103 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 1obbB1 GLY 104 H -0.01 0.45 -0.61 -0.55 8.43 7.72 1obbB1 GLY 104 HA2 -0.08 -0.00 0.27 -0.51 4.01 3.69 1obbB1 GLY 104 HA3 -0.20 0.08 0.46 -0.51 4.01 3.84 1obbB1 TYR 105 H 0.15 0.54 -0.25 -0.55 8.29 8.18 1obbB1 TYR 105 HA -0.02 0.19 0.73 -0.75 4.56 4.71 1obbB1 TYR 105 HB2 0.03 -0.17 -0.09 -0.04 3.06 2.79 1obbB1 TYR 105 HB3 0.01 0.08 -0.31 -0.04 2.98 2.72 1obbB1 TYR 105 HD2 -0.00 0.05 -0.10 -0.04 7.15 7.06 1obbB1 TYR 105 HE2 -0.04 -0.00 -0.10 -0.04 6.85 6.67 1obbB1 TYR 106 H 0.15 0.29 -0.00 -0.55 8.29 8.17 1obbB1 TYR 106 HA 0.08 -0.08 0.41 -0.75 4.56 4.22 1obbB1 TYR 106 HB2 0.03 0.02 0.11 -0.04 3.06 3.18 1obbB1 TYR 106 HB3 0.04 0.08 0.16 -0.04 2.98 3.21 1obbB1 TYR 106 HD2 0.18 0.03 0.02 -0.04 7.15 7.35 1obbB1 TYR 106 HE2 0.20 0.00 -0.16 -0.04 6.85 6.85 1obbB1 ARG 107 H 0.13 0.06 0.21 -0.55 8.46 8.31 1obbB1 ARG 107 HA -0.05 -0.07 0.33 -0.75 4.34 3.80 1obbB1 ARG 107 HB2 -0.09 0.29 0.15 -0.04 1.90 2.21 1obbB1 ARG 107 HB3 -0.16 -0.03 0.20 -0.04 1.80 1.76 1obbB1 ARG 107 HG2 -1.43 -0.10 -0.31 -0.04 1.67 -0.20 1obbB1 ARG 107 HG3 -0.46 0.11 -0.02 -0.04 1.67 1.25 1obbB1 ARG 107 HD2 -0.14 -0.09 0.04 -0.04 3.22 2.99 1obbB1 ARG 107 HD3 -0.22 -0.13 0.01 -0.04 3.22 2.83 1obbB1 GLY 108 H 0.12 0.51 -0.36 -0.55 8.43 8.16 1obbB1 GLY 108 HA2 0.05 -0.03 0.40 -0.51 4.01 3.92 1obbB1 GLY 108 HA3 -0.01 0.04 0.61 -0.51 4.01 4.14 1obbB1 ILE 109 H -0.13 0.09 0.12 -0.55 8.25 7.78 1obbB1 ILE 109 HA -0.18 0.20 0.25 -0.75 4.18 3.69 1obbB1 ILE 109 HB -0.40 0.06 0.02 -0.04 1.89 1.54 1obbB1 ILE 109 HG12 -0.22 -0.03 0.05 -0.04 1.49 1.25 1obbB1 ILE 109 HG13 -0.23 -0.04 -0.19 -0.04 1.21 0.71 1obbB1 ILE 109 HG23 -0.72 0.00 0.02 -0.04 0.93 0.19 1obbB1 ILE 109 HD13 -0.22 0.01 -0.09 -0.04 0.88 0.53 1obbB1 ASP 110 H -0.27 -0.00 -0.29 -0.55 8.40 7.29 1obbB1 ASP 110 HA 0.01 0.05 0.45 -0.75 4.63 4.38 1obbB1 ASP 110 HB2 -0.68 0.11 -0.05 -0.04 2.71 2.04 1obbB1 ASP 110 HB3 -0.06 0.05 0.04 -0.04 2.70 2.69 1obbB1 ALA 111 H -0.01 0.31 -0.48 -0.55 8.40 7.67 1obbB1 ALA 111 HA -0.07 0.17 0.58 -0.75 4.34 4.28 1obbB1 ALA 111 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 1obbB1 GLN 112 H -0.10 0.61 0.14 -0.55 8.47 8.58 1obbB1 GLN 112 HA 0.22 0.15 0.72 -0.75 4.36 4.69 1obbB1 GLN 112 HB2 0.05 0.03 -0.08 -0.04 2.15 2.10 1obbB1 GLN 112 HB3 0.04 -0.04 0.02 -0.04 2.02 2.01 1obbB1 GLN 112 HG2 0.07 0.07 -0.57 -0.04 2.40 1.93 1obbB1 GLN 112 HG3 0.11 -0.09 -0.11 -0.04 2.39 2.26 1obbB1 GLN 112 HE21 -0.03 -0.12 -0.02 -0.04 6.97 6.75 1obbB1 GLN 112 HE22 -0.05 0.50 -0.01 -0.04 7.69 8.09 1obbB1 GLU 113 H -0.02 0.14 0.07 -0.55 8.60 8.24 1obbB1 GLU 113 HA -0.68 0.01 0.42 -0.75 4.29 3.29 1obbB1 GLU 113 HB2 -0.20 -0.06 0.15 -0.04 2.09 1.94 1obbB1 GLU 113 HB3 -0.25 0.05 0.13 -0.04 1.99 1.87 1obbB1 GLU 113 HG2 -1.89 0.11 -0.33 -0.04 2.34 0.19 1obbB1 GLU 113 HG3 -1.10 -0.16 0.04 -0.04 2.34 1.07 1obbB1 PHE 114 H -0.31 0.59 0.08 -0.55 8.34 8.14 1obbB1 PHE 114 HA -0.10 0.20 0.08 -0.75 4.62 4.05 1obbB1 PHE 114 HB2 -0.21 0.14 0.05 -0.04 3.15 3.09 1obbB1 PHE 114 HB3 -0.46 -0.02 0.18 -0.04 3.06 2.72 1obbB1 PHE 114 HD2 -0.12 0.09 -0.17 -0.04 7.28 7.04 1obbB1 PHE 114 HE2 0.07 -0.03 0.00 -0.04 7.38 7.37 1obbB1 PHE 114 HZ 0.13 0.03 0.06 -0.04 7.32 7.49 1obbB1 ASN 115 H -0.16 0.70 -0.51 -0.55 8.53 8.01 1obbB1 ASN 115 HA -0.06 0.02 0.43 -0.75 4.76 4.40 1obbB1 ASN 115 HB2 0.07 0.08 -0.04 -0.04 2.88 2.95 1obbB1 ASN 115 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 1obbB1 ASN 115 HD21 0.36 0.44 0.08 -0.04 7.03 7.87 1obbB1 ASN 115 HD22 0.19 -0.03 0.05 -0.04 7.74 7.92 1obbB1 MET 116 H -0.19 0.12 -0.04 -0.55 8.47 7.81 1obbB1 MET 116 HA -0.32 0.17 0.64 -0.75 4.52 4.25 1obbB1 MET 116 HB2 -0.36 0.09 -0.07 -0.04 2.15 1.76 1obbB1 MET 116 HB3 -0.54 -0.05 0.04 -0.04 2.03 1.43 1obbB1 MET 116 HG2 -0.54 -0.04 -0.03 -0.04 2.63 1.98 1obbB1 MET 116 HG3 -1.29 0.05 -0.01 -0.04 2.56 1.27 1obbB1 MET 116 HE3 -1.80 -0.01 -0.38 -0.04 2.10 -0.13 1obbB1 VAL 117 H -0.13 0.07 -0.14 -0.55 8.24 7.49 1obbB1 VAL 117 HA -0.14 -0.03 0.30 -0.75 4.13 3.51 1obbB1 VAL 117 HB 0.01 0.06 0.07 -0.04 2.12 2.22 1obbB1 VAL 117 HG13 0.15 -0.07 -0.13 -0.04 0.97 0.89 1obbB1 VAL 117 HG23 -0.19 0.00 0.02 -0.04 0.95 0.75 1obbB1 SER 118 H -0.42 0.09 0.16 -0.55 8.46 7.74 1obbB1 SER 118 HA -0.33 0.23 0.18 -0.75 4.49 3.81 1obbB1 SER 118 HB2 -2.95 -0.07 0.05 -0.04 3.95 0.93 1obbB1 SER 118 HB3 -1.55 -0.01 0.07 -0.04 3.93 2.41 1obbB1 ASP 119 H -0.10 0.05 -0.39 -0.55 8.40 7.41 1obbB1 ASP 119 HA -0.23 0.22 0.88 -0.75 4.63 4.74 1obbB1 ASP 119 HB2 0.09 -0.01 0.14 -0.04 2.71 2.88 1obbB1 ASP 119 HB3 0.46 0.00 -0.04 -0.04 2.70 3.08 1obbB1 TYR 120 H 0.16 0.64 -0.35 -0.55 8.29 8.19 1obbB1 TYR 120 HA 0.09 0.11 0.73 -0.75 4.56 4.75 1obbB1 TYR 120 HB2 0.13 -0.15 -0.04 -0.04 3.06 2.97 1obbB1 TYR 120 HB3 0.11 0.15 0.11 -0.04 2.98 3.31 1obbB1 TYR 120 HD2 0.16 0.05 -0.04 -0.04 7.15 7.28 1obbB1 TYR 120 HE2 -0.18 0.01 -0.02 -0.04 6.85 6.63 1obbB1 TYR 121 H 0.13 0.16 -0.44 -0.55 8.29 7.60 1obbB1 TYR 121 HA 0.08 0.12 0.42 -0.75 4.56 4.42 1obbB1 TYR 121 HB2 0.04 0.06 -0.01 -0.04 3.06 3.11 1obbB1 TYR 121 HB3 0.07 -0.24 -0.04 -0.04 2.98 2.73 1obbB1 TYR 121 HD2 0.08 -0.02 -0.24 -0.04 7.15 6.93 1obbB1 TYR 121 HE2 -0.08 0.11 -0.02 -0.04 6.85 6.83 1obbB1 THR 122 H 0.12 -0.05 0.22 -0.55 8.28 8.02 1obbB1 THR 122 HA -0.11 0.22 0.84 -0.75 4.39 4.58 1obbB1 THR 122 HB -0.38 0.01 0.08 -0.04 4.32 3.99 1obbB1 THR 122 HG23 0.10 0.06 -0.23 -0.04 1.22 1.11 1obbB1 PHE 123 H 0.14 -0.19 0.16 -0.55 8.34 7.90 1obbB1 PHE 123 HA 0.07 0.37 1.01 -0.75 4.62 5.32 1obbB1 PHE 123 HB2 -0.08 -0.07 0.04 -0.04 3.15 3.00 1obbB1 PHE 123 HB3 -0.05 0.06 -0.05 -0.04 3.06 2.98 1obbB1 PHE 123 HD2 -0.01 -0.04 -0.06 -0.04 7.28 7.12 1obbB1 PHE 123 HE2 0.02 0.02 -0.22 -0.04 7.38 7.15 1obbB1 PHE 123 HZ 0.02 0.10 0.02 -0.04 7.32 7.42 1obbB1 SER 124 H 0.09 -0.02 0.10 -0.55 8.46 8.08 1obbB1 SER 124 HA 0.14 0.25 0.52 -0.75 4.49 4.65 1obbB1 SER 124 HB2 0.08 0.07 0.09 -0.04 3.95 4.15 1obbB1 SER 124 HB3 -0.07 0.02 0.07 -0.04 3.93 3.91 1obbB1 ASN 125 H 0.19 0.03 -0.46 -0.55 8.53 7.75 1obbB1 ASN 125 HA 0.21 0.17 0.58 -0.75 4.76 4.97 1obbB1 ASN 125 HB2 0.03 -0.05 0.08 -0.04 2.88 2.90 1obbB1 ASN 125 HB3 0.33 0.01 -0.07 -0.04 2.79 3.03 1obbB1 ASN 125 HD21 -0.04 0.45 -0.07 -0.04 7.03 7.33 1obbB1 ASN 125 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.63 1obbB1 TYR 126 H 0.29 0.44 -0.54 -0.55 8.29 7.93 1obbB1 TYR 126 HA 0.15 0.14 0.26 -0.75 4.56 4.35 1obbB1 TYR 126 HB2 0.26 0.16 0.01 -0.04 3.06 3.45 1obbB1 TYR 126 HB3 0.11 -0.06 0.04 -0.04 2.98 3.02 1obbB1 TYR 126 HD2 0.08 -0.03 -0.14 -0.04 7.15 7.02 1obbB1 TYR 126 HE2 -0.77 0.09 -0.09 -0.04 6.85 6.04 1obbB1 ASN 127 H 0.03 0.13 -0.24 -0.55 8.53 7.91 1obbB1 ASN 127 HA -0.14 0.12 0.34 -0.75 4.76 4.33 1obbB1 ASN 127 HB2 -0.23 -0.03 -0.02 -0.04 2.88 2.56 1obbB1 ASN 127 HB3 -0.17 -0.02 -0.03 -0.04 2.79 2.53 1obbB1 ASN 127 HD21 -0.06 0.20 -0.08 -0.04 7.03 7.05 1obbB1 ASN 127 HD22 -0.32 -0.08 -0.06 -0.04 7.74 7.24 1obbB1 GLN 128 H -0.20 0.17 -0.33 -0.55 8.47 7.56 1obbB1 GLN 128 HA -0.28 -0.07 0.44 -0.75 4.36 3.70 1obbB1 GLN 128 HB2 -0.19 -0.06 0.11 -0.04 2.15 1.98 1obbB1 GLN 128 HB3 -0.26 0.21 0.13 -0.04 2.02 2.06 1obbB1 GLN 128 HG2 -0.20 0.17 0.07 -0.04 2.40 2.39 1obbB1 GLN 128 HG3 -1.01 0.02 -0.26 -0.04 2.39 1.10 1obbB1 GLN 128 HE21 0.13 0.18 0.28 -0.04 6.97 7.53 1obbB1 GLN 128 HE22 0.13 0.56 0.12 -0.04 7.69 8.46 1obbB1 LEU 129 H -0.43 0.44 -0.11 -0.55 8.37 7.72 1obbB1 LEU 129 HA -0.94 0.02 0.36 -0.75 4.35 3.04 1obbB1 LEU 129 HB2 -0.65 0.10 0.07 -0.04 1.64 1.11 1obbB1 LEU 129 HB3 -1.08 0.04 -0.03 -0.04 1.64 0.52 1obbB1 LEU 129 HG -0.31 0.05 -0.07 -0.04 1.64 1.27 1obbB1 LEU 129 HD13 -0.21 0.03 -0.11 -0.04 0.93 0.60 1obbB1 LEU 129 HD23 -0.31 -0.01 -0.08 -0.04 0.89 0.45 1obbB1 LYS 130 H -0.39 0.57 -0.18 -0.55 8.42 7.87 1obbB1 LYS 130 HA 0.06 0.10 0.40 -0.75 4.32 4.12 1obbB1 LYS 130 HB2 -0.45 0.09 0.05 -0.04 1.87 1.52 1obbB1 LYS 130 HB3 -0.18 0.01 0.05 -0.04 1.79 1.63 1obbB1 LYS 130 HG2 -0.00 -0.09 -0.10 -0.04 1.46 1.22 1obbB1 LYS 130 HG3 -0.01 0.07 0.02 -0.04 1.46 1.50 1obbB1 LYS 130 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.59 1obbB1 LYS 130 HD3 -0.00 -0.07 -0.06 -0.04 1.68 1.51 1obbB1 LYS 130 HE2 -0.03 0.09 -0.03 -0.04 2.99 2.98 1obbB1 LYS 130 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1obbB1 TYR 131 H -0.12 0.41 -0.31 -0.55 8.29 7.72 1obbB1 TYR 131 HA -0.06 -0.02 0.40 -0.75 4.56 4.12 1obbB1 TYR 131 HB2 -0.14 0.12 0.17 -0.04 3.06 3.16 1obbB1 TYR 131 HB3 -0.10 0.10 0.07 -0.04 2.98 3.01 1obbB1 TYR 131 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 1obbB1 TYR 131 HE2 0.01 -0.05 -0.07 -0.04 6.85 6.71 1obbB1 PHE 132 H -0.18 0.48 -0.18 -0.55 8.34 7.92 1obbB1 PHE 132 HA -0.10 -0.06 0.29 -0.75 4.62 4.00 1obbB1 PHE 132 HB2 -0.19 0.19 0.10 -0.04 3.15 3.21 1obbB1 PHE 132 HB3 -0.12 0.00 -0.04 -0.04 3.06 2.87 1obbB1 PHE 132 HD2 -0.07 -0.06 -0.04 -0.04 7.28 7.07 1obbB1 PHE 132 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.12 1obbB1 PHE 132 HZ -0.09 0.11 -0.62 -0.04 7.32 6.68 1obbB1 VAL 133 H -0.05 0.42 -0.25 -0.55 8.24 7.81 1obbB1 VAL 133 HA -0.09 0.06 0.42 -0.75 4.13 3.77 1obbB1 VAL 133 HB 0.04 0.07 0.12 -0.04 2.12 2.30 1obbB1 VAL 133 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1obbB1 VAL 133 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.86 1obbB1 ASP 134 H -0.02 0.68 -0.04 -0.55 8.40 8.48 1obbB1 ASP 134 HA -0.03 0.02 0.37 -0.75 4.63 4.24 1obbB1 ASP 134 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 1obbB1 ASP 134 HB3 0.01 -0.09 -0.00 -0.04 2.70 2.58 1obbB1 ILE 135 H -0.19 0.82 -0.11 -0.55 8.25 8.22 1obbB1 ILE 135 HA -0.16 -0.07 0.31 -0.75 4.18 3.51 1obbB1 ILE 135 HB -0.19 0.17 0.11 -0.04 1.89 1.94 1obbB1 ILE 135 HG12 -0.36 -0.09 -0.04 -0.04 1.49 0.96 1obbB1 ILE 135 HG13 -0.71 0.06 0.02 -0.04 1.21 0.54 1obbB1 ILE 135 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1obbB1 ILE 135 HD13 -0.36 -0.04 -0.13 -0.04 0.88 0.30 1obbB1 ALA 136 H -0.26 0.58 -0.17 -0.55 8.40 8.00 1obbB1 ALA 136 HA -0.28 0.00 0.33 -0.75 4.34 3.63 1obbB1 ALA 136 HB3 -0.32 0.03 0.07 -0.04 1.41 1.14 1obbB1 ARG 137 H -0.10 0.69 -0.10 -0.55 8.46 8.39 1obbB1 ARG 137 HA -0.07 0.06 0.44 -0.75 4.34 4.02 1obbB1 ARG 137 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 1obbB1 ARG 137 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.64 1obbB1 ARG 137 HG2 -0.05 0.10 0.00 -0.04 1.67 1.68 1obbB1 ARG 137 HG3 -0.03 -0.06 -0.04 -0.04 1.67 1.50 1obbB1 ARG 137 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 1obbB1 ARG 137 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1obbB1 LYS 138 H -0.07 0.57 -0.17 -0.55 8.42 8.20 1obbB1 LYS 138 HA -0.03 -0.00 0.46 -0.75 4.32 3.99 1obbB1 LYS 138 HB2 -0.05 0.17 0.11 -0.04 1.87 2.06 1obbB1 LYS 138 HB3 -0.03 -0.08 -0.05 -0.04 1.79 1.59 1obbB1 LYS 138 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1obbB1 LYS 138 HG3 -0.03 0.12 0.01 -0.04 1.46 1.52 1obbB1 LYS 138 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.48 1obbB1 LYS 138 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.44 1obbB1 LYS 138 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1obbB1 LYS 138 HE3 0.02 -0.14 -0.05 -0.04 2.99 2.77 1obbB1 ILE 139 H -0.07 0.51 -0.26 -0.55 8.25 7.89 1obbB1 ILE 139 HA -0.03 -0.04 0.26 -0.75 4.18 3.62 1obbB1 ILE 139 HB -0.08 0.15 0.08 -0.04 1.89 1.99 1obbB1 ILE 139 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.32 1obbB1 ILE 139 HG13 -0.03 0.13 -0.07 -0.04 1.21 1.20 1obbB1 ILE 139 HG23 -0.04 0.04 -0.32 -0.04 0.93 0.57 1obbB1 ILE 139 HD13 0.11 -0.02 -0.19 -0.04 0.88 0.74 1obbB1 GLU 140 H -0.07 0.46 -0.24 -0.55 8.60 8.21 1obbB1 GLU 140 HA -0.06 0.06 0.32 -0.75 4.29 3.86 1obbB1 GLU 140 HB2 -0.07 0.00 0.01 -0.04 2.09 2.00 1obbB1 GLU 140 HB3 -0.06 0.09 0.15 -0.04 1.99 2.13 1obbB1 GLU 140 HG2 -0.04 -0.02 -0.24 -0.04 2.34 1.99 1obbB1 GLU 140 HG3 -0.05 0.04 0.01 -0.04 2.34 2.29 1obbB1 LYS 141 H -0.04 0.37 -0.32 -0.55 8.42 7.88 1obbB1 LYS 141 HA -0.03 0.03 0.46 -0.75 4.32 4.03 1obbB1 LYS 141 HB2 -0.03 0.00 0.08 -0.04 1.87 1.88 1obbB1 LYS 141 HB3 -0.03 -0.01 0.19 -0.04 1.79 1.91 1obbB1 LYS 141 HG2 -0.02 0.03 -0.31 -0.04 1.46 1.12 1obbB1 LYS 141 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1obbB1 LYS 141 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 1obbB1 LYS 141 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 1obbB1 LYS 141 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1obbB1 LYS 141 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1obbB1 LEU 142 H -0.03 0.78 0.04 -0.55 8.37 8.62 1obbB1 LEU 142 HA -0.02 0.10 0.75 -0.75 4.35 4.44 1obbB1 LEU 142 HB2 -0.01 0.07 -0.04 -0.04 1.64 1.62 1obbB1 LEU 142 HB3 -0.01 -0.10 -0.01 -0.04 1.64 1.48 1obbB1 LEU 142 HG -0.02 0.03 0.03 -0.04 1.64 1.65 1obbB1 LEU 142 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1obbB1 LEU 142 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1obbB1 SER 143 H -0.03 0.58 -0.07 -0.55 8.46 8.39 1obbB1 SER 143 HA -0.03 0.07 0.66 -0.75 4.49 4.44 1obbB1 SER 143 HB2 -0.02 -0.04 0.19 -0.04 3.95 4.04 1obbB1 SER 143 HB3 -0.02 0.08 0.18 -0.04 3.93 4.12 1obbB1 PRO 144 HA -0.07 0.05 0.34 -0.51 4.44 4.25 1obbB1 PRO 144 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.16 1obbB1 PRO 144 HB3 -0.05 0.21 0.19 -0.04 2.02 2.33 1obbB1 PRO 144 HG2 -0.04 -0.07 0.00 -0.04 2.03 1.88 1obbB1 PRO 144 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 1obbB1 PRO 144 HD2 -0.03 0.07 -0.14 -0.04 3.68 3.53 1obbB1 PRO 144 HD3 -0.04 0.26 -0.28 -0.04 3.65 3.56 1obbB1 LYS 145 H -0.06 0.01 -0.48 -0.55 8.42 7.34 1obbB1 LYS 145 HA -0.13 0.16 0.76 -0.75 4.32 4.35 1obbB1 LYS 145 HB2 -0.06 -0.01 0.02 -0.04 1.87 1.78 1obbB1 LYS 145 HB3 -0.07 -0.00 0.10 -0.04 1.79 1.77 1obbB1 LYS 145 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.36 1obbB1 LYS 145 HG3 -0.06 -0.05 -0.08 -0.04 1.46 1.23 1obbB1 LYS 145 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1obbB1 LYS 145 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1obbB1 LYS 145 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 1obbB1 LYS 145 HE3 -0.03 0.04 0.01 -0.04 2.99 2.98 1obbB1 ALA 146 H -0.08 0.56 -0.08 -0.55 8.40 8.25 1obbB1 ALA 146 HA -0.13 0.15 0.44 -0.75 4.34 4.04 1obbB1 ALA 146 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.23 1obbB1 TRP 147 H -0.03 0.44 0.30 -0.55 7.97 8.13 1obbB1 TRP 147 HA 0.03 0.22 0.80 -0.75 4.62 4.92 1obbB1 TRP 147 HB2 0.02 -0.02 0.19 -0.04 3.23 3.38 1obbB1 TRP 147 HB3 0.29 -0.08 -0.14 -0.04 3.23 3.26 1obbB1 TRP 147 HD1 -0.36 0.11 0.06 -0.04 7.22 6.99 1obbB1 TRP 147 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.17 1obbB1 TRP 147 HE3 0.18 -0.00 -0.24 -0.04 7.59 7.49 1obbB1 TRP 147 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1obbB1 TRP 147 HZ3 0.12 0.02 -0.16 -0.04 7.13 7.06 1obbB1 TRP 147 HH2 0.09 -0.04 -0.01 -0.04 7.19 7.18 1obbB1 TYR 148 H 0.29 0.85 0.34 -0.55 8.29 9.21 1obbB1 TYR 148 HA 0.11 0.13 0.85 -0.75 4.56 4.90 1obbB1 TYR 148 HB2 -0.01 0.04 0.00 -0.04 3.06 3.06 1obbB1 TYR 148 HB3 0.01 0.07 0.23 -0.04 2.98 3.25 1obbB1 TYR 148 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 1obbB1 TYR 148 HE2 -0.16 -0.07 -0.11 -0.04 6.85 6.47 1obbB1 LEU 149 H -0.10 0.77 0.35 -0.55 8.37 8.84 1obbB1 LEU 149 HA -0.05 0.28 0.97 -0.75 4.35 4.79 1obbB1 LEU 149 HB2 0.18 0.02 0.08 -0.04 1.64 1.88 1obbB1 LEU 149 HB3 0.33 -0.11 -0.05 -0.04 1.64 1.78 1obbB1 LEU 149 HG 0.16 -0.01 -0.12 -0.04 1.64 1.63 1obbB1 LEU 149 HD13 0.42 0.08 -0.43 -0.04 0.93 0.96 1obbB1 LEU 149 HD23 0.32 -0.02 -0.12 -0.04 0.89 1.02 1obbB1 GLN 150 H -0.25 0.67 0.37 -0.55 8.47 8.72 1obbB1 GLN 150 HA -0.39 0.07 1.21 -0.75 4.36 4.50 1obbB1 GLN 150 HB2 -0.53 0.04 -0.02 -0.04 2.15 1.60 1obbB1 GLN 150 HB3 -0.24 -0.03 0.14 -0.04 2.02 1.85 1obbB1 GLN 150 HG2 -0.30 0.13 -0.28 -0.04 2.40 1.91 1obbB1 GLN 150 HG3 -0.42 -0.08 0.06 -0.04 2.39 1.90 1obbB1 GLN 150 HE21 -0.69 -0.03 -0.18 -0.04 6.97 6.03 1obbB1 GLN 150 HE22 -0.37 0.33 -0.26 -0.04 7.69 7.35 1obbB1 ALA 151 H -0.18 0.50 0.42 -0.55 8.40 8.60 1obbB1 ALA 151 HA 0.10 0.23 0.83 -0.75 4.34 4.74 1obbB1 ALA 151 HB3 -0.26 -0.02 0.01 -0.04 1.41 1.10 1obbB1 ALA 152 H -0.17 0.40 0.34 -0.55 8.40 8.43 1obbB1 ALA 152 HA -0.03 -0.01 0.38 -0.75 4.34 3.92 1obbB1 ALA 152 HB3 0.05 -0.03 -0.10 -0.04 1.41 1.29 1obbB1 ASN 153 H 0.03 0.09 0.15 -0.55 8.53 8.24 1obbB1 ASN 153 HA -0.18 -0.05 0.63 -0.75 4.76 4.41 1obbB1 ASN 153 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 1obbB1 ASN 153 HB3 -0.40 0.01 0.04 -0.04 2.79 2.40 1obbB1 ASN 153 HD21 0.36 -0.01 -0.03 -0.04 7.03 7.31 1obbB1 ASN 153 HD22 0.25 0.00 -0.06 -0.04 7.74 7.90 1obbB1 PRO 154 HA -1.16 -0.03 0.40 -0.51 4.44 3.14 1obbB1 PRO 154 HB2 -0.43 -0.13 -0.04 -0.04 2.28 1.64 1obbB1 PRO 154 HB3 -0.76 0.17 -0.06 -0.04 2.02 1.33 1obbB1 PRO 154 HG2 -0.05 -0.19 0.11 -0.04 2.03 1.85 1obbB1 PRO 154 HG3 -0.13 0.19 0.12 -0.04 2.03 2.16 1obbB1 PRO 154 HD2 0.15 0.05 0.07 -0.04 3.68 3.91 1obbB1 PRO 154 HD3 -0.10 0.20 0.32 -0.04 3.65 4.03 1obbB1 ILE 155 H -0.20 0.12 0.10 -0.55 8.25 7.72 1obbB1 ILE 155 HA -0.11 0.21 0.38 -0.75 4.18 3.90 1obbB1 ILE 155 HB 0.05 -0.12 0.08 -0.04 1.89 1.86 1obbB1 ILE 155 HG12 -0.06 0.11 -0.10 -0.04 1.49 1.39 1obbB1 ILE 155 HG13 -0.06 0.07 -0.20 -0.04 1.21 0.98 1obbB1 ILE 155 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 1obbB1 ILE 155 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 1obbB1 PHE 156 H 0.38 0.07 -0.07 -0.55 8.34 8.16 1obbB1 PHE 156 HA 0.03 0.11 0.38 -0.75 4.62 4.39 1obbB1 PHE 156 HB2 0.11 -0.03 0.10 -0.04 3.15 3.30 1obbB1 PHE 156 HB3 0.20 -0.04 0.09 -0.04 3.06 3.28 1obbB1 PHE 156 HD2 0.07 0.02 0.02 -0.04 7.28 7.35 1obbB1 PHE 156 HE2 0.05 0.04 -0.09 -0.04 7.38 7.34 1obbB1 PHE 156 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.29 1obbB1 GLU 157 H 0.02 0.08 -0.12 -0.55 8.60 8.04 1obbB1 GLU 157 HA -0.35 0.08 0.40 -0.75 4.29 3.67 1obbB1 GLU 157 HB2 -0.11 -0.04 0.07 -0.04 2.09 1.97 1obbB1 GLU 157 HB3 -0.17 0.07 -0.05 -0.04 1.99 1.81 1obbB1 GLU 157 HG2 -0.21 0.06 0.06 -0.04 2.34 2.20 1obbB1 GLU 157 HG3 -0.27 0.06 0.10 -0.04 2.34 2.19 1obbB1 GLY 158 H -0.01 0.40 -0.30 -0.55 8.43 7.97 1obbB1 GLY 158 HA2 0.16 0.01 0.31 -0.51 4.01 3.98 1obbB1 GLY 158 HA3 -0.00 0.14 0.25 -0.51 4.01 3.89 1obbB1 THR 159 H -0.04 0.73 -0.02 -0.55 8.28 8.40 1obbB1 THR 159 HA -0.01 0.03 0.42 -0.75 4.39 4.07 1obbB1 THR 159 HB 0.04 0.05 0.04 -0.04 4.32 4.40 1obbB1 THR 159 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1obbB1 THR 160 H -0.02 0.50 -0.19 -0.55 8.28 8.02 1obbB1 THR 160 HA 0.01 0.03 0.41 -0.75 4.39 4.09 1obbB1 THR 160 HB -0.17 0.08 0.16 -0.04 4.32 4.35 1obbB1 THR 160 HG23 -0.04 0.04 0.00 -0.04 1.22 1.17 1obbB1 LEU 161 H -0.08 0.66 -0.12 -0.55 8.37 8.29 1obbB1 LEU 161 HA -0.05 0.01 0.32 -0.75 4.35 3.88 1obbB1 LEU 161 HB2 -0.14 -0.03 0.09 -0.04 1.64 1.52 1obbB1 LEU 161 HB3 -0.08 0.07 0.19 -0.04 1.64 1.77 1obbB1 LEU 161 HG -0.11 0.01 -0.29 -0.04 1.64 1.21 1obbB1 LEU 161 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1obbB1 LEU 161 HD23 -0.58 -0.02 -0.07 -0.04 0.89 0.17 1obbB1 VAL 162 H -0.05 0.59 -0.07 -0.55 8.24 8.16 1obbB1 VAL 162 HA -0.08 -0.01 0.39 -0.75 4.13 3.67 1obbB1 VAL 162 HB -0.05 0.03 0.11 -0.04 2.12 2.17 1obbB1 VAL 162 HG13 -0.21 0.01 -0.17 -0.04 0.97 0.55 1obbB1 VAL 162 HG23 -0.20 0.00 -0.08 -0.04 0.95 0.63 1obbB1 THR 163 H -0.02 0.57 -0.07 -0.55 8.28 8.21 1obbB1 THR 163 HA -0.04 0.15 0.45 -0.75 4.39 4.20 1obbB1 THR 163 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1obbB1 THR 163 HG23 0.01 -0.00 0.09 -0.04 1.22 1.27 1obbB1 ARG 164 H -0.02 0.47 -0.26 -0.55 8.46 8.10 1obbB1 ARG 164 HA -0.01 0.04 0.60 -0.75 4.34 4.22 1obbB1 ARG 164 HB2 -0.01 0.15 0.14 -0.04 1.90 2.13 1obbB1 ARG 164 HB3 0.00 -0.09 0.01 -0.04 1.80 1.68 1obbB1 ARG 164 HG2 0.01 -0.11 0.06 -0.04 1.67 1.59 1obbB1 ARG 164 HG3 0.00 0.08 0.08 -0.04 1.67 1.79 1obbB1 ARG 164 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.10 1obbB1 ARG 164 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1obbB1 THR 165 H -0.03 0.31 -0.21 -0.55 8.28 7.80 1obbB1 THR 165 HA -0.01 0.23 1.15 -0.75 4.39 5.01 1obbB1 THR 165 HB 0.01 -0.08 0.07 -0.04 4.32 4.27 1obbB1 THR 165 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 1obbB1 VAL 166 H -0.05 0.72 0.16 -0.55 8.24 8.52 1obbB1 VAL 166 HA -0.05 0.20 1.00 -0.75 4.13 4.53 1obbB1 VAL 166 HB -0.11 0.00 0.06 -0.04 2.12 2.03 1obbB1 VAL 166 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.57 1obbB1 VAL 166 HG23 -0.07 -0.03 -0.17 -0.04 0.95 0.64 1obbB1 PRO 167 HA -0.07 0.18 0.55 -0.51 4.44 4.60 1obbB1 PRO 167 HB2 -0.06 0.00 0.21 -0.04 2.28 2.39 1obbB1 PRO 167 HB3 -0.05 0.00 0.07 -0.04 2.02 2.01 1obbB1 PRO 167 HG2 -0.06 0.04 0.09 -0.04 2.03 2.06 1obbB1 PRO 167 HG3 -0.04 -0.01 0.08 -0.04 2.03 2.02 1obbB1 PRO 167 HD2 -0.05 0.05 0.16 -0.04 3.68 3.80 1obbB1 PRO 167 HD3 -0.04 0.18 0.11 -0.04 3.65 3.86 1obbB1 ILE 168 H -0.10 0.52 0.02 -0.55 8.25 8.15 1obbB1 ILE 168 HA -0.14 0.27 0.93 -0.75 4.18 4.48 1obbB1 ILE 168 HB -0.12 0.11 0.02 -0.04 1.89 1.87 1obbB1 ILE 168 HG12 -0.12 -0.01 -0.18 -0.04 1.49 1.14 1obbB1 ILE 168 HG13 -0.09 -0.02 -0.44 -0.04 1.21 0.61 1obbB1 ILE 168 HG23 -0.10 -0.00 -0.22 -0.04 0.93 0.57 1obbB1 ILE 168 HD13 -0.15 -0.01 -0.10 -0.04 0.88 0.58 1obbB1 LYS 169 H -0.31 0.33 0.17 -0.55 8.42 8.05 1obbB1 LYS 169 HA -0.38 0.06 0.66 -0.75 4.32 3.90 1obbB1 LYS 169 HB2 -1.09 0.11 0.19 -0.04 1.87 1.04 1obbB1 LYS 169 HB3 -2.13 -0.06 0.06 -0.04 1.79 -0.38 1obbB1 LYS 169 HG2 -0.68 -0.03 0.03 -0.04 1.46 0.74 1obbB1 LYS 169 HG3 -0.50 0.01 0.03 -0.04 1.46 0.96 1obbB1 LYS 169 HD2 -1.46 -0.06 0.01 -0.04 1.69 0.14 1obbB1 LYS 169 HD3 -0.45 -0.04 0.02 -0.04 1.68 1.17 1obbB1 LYS 169 HE2 -0.40 0.01 0.05 -0.04 2.99 2.61 1obbB1 LYS 169 HE3 -0.82 0.06 -0.14 -0.04 2.99 2.05 1obbB1 ALA 170 H -0.06 0.28 0.30 -0.55 8.40 8.38 1obbB1 ALA 170 HA 0.25 0.26 0.95 -0.75 4.34 5.06 1obbB1 ALA 170 HB3 0.15 -0.01 -0.04 -0.04 1.41 1.48 1obbB1 VAL 171 H 0.09 0.60 0.43 -0.55 8.24 8.81 1obbB1 VAL 171 HA -0.07 0.35 0.88 -0.75 4.13 4.54 1obbB1 VAL 171 HB 0.07 0.07 -0.11 -0.04 2.12 2.11 1obbB1 VAL 171 HG13 -0.45 -0.02 -0.12 -0.04 0.97 0.34 1obbB1 VAL 171 HG23 -0.71 0.04 -0.02 -0.04 0.95 0.21 1obbB1 GLY 172 H -0.26 0.42 0.38 -0.55 8.43 8.43 1obbB1 GLY 172 HA2 -0.18 0.20 1.10 -0.51 4.01 4.61 1obbB1 GLY 172 HA3 -0.14 -0.03 0.39 -0.51 4.01 3.73 1obbB1 PHE 173 H 0.03 0.62 0.19 -0.55 8.34 8.63 1obbB1 PHE 173 HA -0.07 0.28 0.82 -0.75 4.62 4.90 1obbB1 PHE 173 HB2 -0.32 0.00 -0.06 -0.04 3.15 2.73 1obbB1 PHE 173 HB3 -0.22 -0.07 0.04 -0.04 3.06 2.77 1obbB1 PHE 173 HD2 -0.32 0.03 -0.05 -0.04 7.28 6.90 1obbB1 PHE 173 HE2 -0.77 0.01 -0.18 -0.04 7.38 6.40 1obbB1 PHE 173 HZ -1.16 0.05 -0.15 -0.04 7.32 6.02 1obbB1 HIS 175 HA 0.06 0.04 0.19 -0.75 4.63 4.17 1obbB1 HIS 175 HB2 -0.07 0.03 0.01 -0.04 3.26 3.19 1obbB1 HIS 175 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.11 1obbB1 HIS 175 HD2 -0.82 0.07 -0.02 -0.04 6.97 6.15 1obbB1 HIS 175 HE1 -0.17 -0.01 -0.04 -0.04 7.75 7.49 1obbB1 GLY 176 H 0.17 0.24 0.11 -0.55 8.43 8.40 1obbB1 GLY 176 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 1obbB1 GLY 176 HA3 0.06 -0.04 0.37 -0.51 4.01 3.89 1obbB1 HIS 177 H 0.27 0.17 -0.25 -0.55 8.41 8.06 1obbB1 HIS 177 HA -0.12 0.01 0.21 -0.75 4.63 3.98 1obbB1 HIS 177 HB2 -0.05 0.05 -0.01 -0.04 3.26 3.21 1obbB1 HIS 177 HB3 0.05 -0.00 -0.02 -0.04 3.20 3.18 1obbB1 HIS 177 HD2 -0.00 0.02 -0.19 -0.04 6.97 6.75 1obbB1 HIS 177 HE1 0.19 0.04 0.02 -0.04 7.75 7.95 1obbB1 TYR 178 H -0.50 0.55 -0.51 -0.55 8.29 7.28 1obbB1 TYR 178 HA -0.49 0.05 0.40 -0.75 4.56 3.77 1obbB1 TYR 178 HB2 -1.00 0.21 0.09 -0.04 3.06 2.32 1obbB1 TYR 178 HB3 -0.28 -0.05 0.04 -0.04 2.98 2.64 1obbB1 TYR 178 HD2 -0.77 -0.06 -0.02 -0.04 7.15 6.26 1obbB1 TYR 178 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1obbB1 GLY 179 H -0.21 0.46 -0.39 -0.55 8.43 7.75 1obbB1 GLY 179 HA2 -0.14 0.03 0.46 -0.51 4.01 3.85 1obbB1 GLY 179 HA3 -0.18 -0.07 0.34 -0.51 4.01 3.59 1obbB1 VAL 180 H -0.43 0.56 -0.27 -0.55 8.24 7.55 1obbB1 VAL 180 HA -0.50 0.06 0.34 -0.75 4.13 3.28 1obbB1 VAL 180 HB -1.06 0.01 0.05 -0.04 2.12 1.08 1obbB1 VAL 180 HG13 -1.02 0.01 -0.12 -0.04 0.97 -0.21 1obbB1 VAL 180 HG23 -0.69 0.04 0.01 -0.04 0.95 0.27 1obbB1 MET 181 H -0.46 0.27 -0.19 -0.55 8.47 7.54 1obbB1 MET 181 HA -0.29 0.05 0.34 -0.75 4.52 3.87 1obbB1 MET 181 HB2 -0.20 0.15 0.13 -0.04 2.15 2.19 1obbB1 MET 181 HB3 -0.14 -0.01 0.00 -0.04 2.03 1.84 1obbB1 MET 181 HG2 -0.56 -0.02 0.05 -0.04 2.63 2.06 1obbB1 MET 181 HG3 -0.24 0.03 0.02 -0.04 2.56 2.32 1obbB1 MET 181 HE3 -0.49 0.01 -0.07 -0.04 2.10 1.51 1obbB1 GLU 182 H -0.19 0.26 -0.26 -0.55 8.60 7.85 1obbB1 GLU 182 HA -0.10 0.04 0.41 -0.75 4.29 3.88 1obbB1 GLU 182 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.03 1obbB1 GLU 182 HB3 -0.15 0.12 0.11 -0.04 1.99 2.03 1obbB1 GLU 182 HG2 -0.14 0.04 -0.28 -0.04 2.34 1.92 1obbB1 GLU 182 HG3 -0.05 0.01 0.02 -0.04 2.34 2.28 1obbB1 ILE 183 H -0.29 0.43 -0.19 -0.55 8.25 7.65 1obbB1 ILE 183 HA -0.35 0.02 0.39 -0.75 4.18 3.48 1obbB1 ILE 183 HB -0.46 0.16 0.14 -0.04 1.89 1.69 1obbB1 ILE 183 HG12 -0.39 -0.01 -0.03 -0.04 1.49 1.03 1obbB1 ILE 183 HG13 -0.33 0.00 0.02 -0.04 1.21 0.86 1obbB1 ILE 183 HG23 -0.45 -0.01 -0.18 -0.04 0.93 0.25 1obbB1 ILE 183 HD13 -0.42 -0.01 -0.05 -0.04 0.88 0.36 1obbB1 VAL 184 H -0.25 0.50 -0.14 -0.55 8.24 7.81 1obbB1 VAL 184 HA -0.04 0.01 0.29 -0.75 4.13 3.64 1obbB1 VAL 184 HB -0.15 0.06 0.16 -0.04 2.12 2.15 1obbB1 VAL 184 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 1obbB1 VAL 184 HG23 -0.09 0.04 -0.06 -0.04 0.95 0.79 1obbB1 GLU 185 H -0.12 0.66 -0.08 -0.55 8.60 8.52 1obbB1 GLU 185 HA -0.05 0.03 0.41 -0.75 4.29 3.93 1obbB1 GLU 185 HB2 -0.07 0.06 0.18 -0.04 2.09 2.21 1obbB1 GLU 185 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 1obbB1 GLU 185 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1obbB1 GLU 185 HG3 -0.06 -0.02 0.05 -0.04 2.34 2.28 1obbB1 LYS 186 H -0.14 0.67 -0.06 -0.55 8.42 8.32 1obbB1 LYS 186 HA -0.02 0.02 0.39 -0.75 4.32 3.96 1obbB1 LYS 186 HB2 -0.44 0.05 0.07 -0.04 1.87 1.51 1obbB1 LYS 186 HB3 -0.24 -0.04 0.05 -0.04 1.79 1.52 1obbB1 LYS 186 HG2 -0.06 -0.08 0.03 -0.04 1.46 1.31 1obbB1 LYS 186 HG3 -0.19 0.17 0.02 -0.04 1.46 1.42 1obbB1 LYS 186 HD2 -0.15 -0.01 -0.04 -0.04 1.69 1.45 1obbB1 LYS 186 HD3 0.10 0.01 -0.00 -0.04 1.68 1.75 1obbB1 LYS 186 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 1obbB1 LYS 186 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.80 1obbB1 LEU 187 H -0.13 0.44 -0.39 -0.55 8.37 7.74 1obbB1 LEU 187 HA 0.03 0.07 0.55 -0.75 4.35 4.25 1obbB1 LEU 187 HB2 -0.07 0.06 -0.00 -0.04 1.64 1.58 1obbB1 LEU 187 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.49 1obbB1 LEU 187 HG -0.14 0.29 -0.03 -0.04 1.64 1.73 1obbB1 LEU 187 HD13 0.13 -0.05 -0.21 -0.04 0.93 0.76 1obbB1 LEU 187 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1obbB1 GLY 188 H -0.04 0.35 -0.42 -0.55 8.43 7.77 1obbB1 GLY 188 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1obbB1 GLY 188 HA3 -0.01 0.01 0.39 -0.51 4.01 3.90 1obbB1 LEU 189 H -0.09 0.49 -0.03 -0.55 8.37 8.19 1obbB1 LEU 189 HA -0.18 0.14 0.70 -0.75 4.35 4.26 1obbB1 LEU 189 HB2 -0.13 -0.05 -0.13 -0.04 1.64 1.29 1obbB1 LEU 189 HB3 -0.57 -0.02 -0.08 -0.04 1.64 0.93 1obbB1 LEU 189 HG -0.19 0.04 -0.22 -0.04 1.64 1.24 1obbB1 LEU 189 HD13 -0.29 -0.02 -0.14 -0.04 0.93 0.44 1obbB1 LEU 189 HD23 -0.62 0.01 -0.25 -0.04 0.89 -0.00 1obbB1 GLU 190 H 0.21 0.15 0.10 -0.55 8.60 8.52 1obbB1 GLU 190 HA 0.07 0.10 0.60 -0.75 4.29 4.30 1obbB1 GLU 190 HB2 0.21 0.01 0.17 -0.04 2.09 2.44 1obbB1 GLU 190 HB3 0.09 -0.08 0.02 -0.04 1.99 1.98 1obbB1 GLU 190 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1obbB1 GLU 190 HG3 0.07 0.07 -0.01 -0.04 2.34 2.43 1obbB1 GLU 191 H 0.05 0.21 0.15 -0.55 8.60 8.47 1obbB1 GLU 191 HA 0.08 0.10 0.29 -0.75 4.29 4.00 1obbB1 GLU 191 HB2 0.03 0.02 0.16 -0.04 2.09 2.26 1obbB1 GLU 191 HB3 0.05 0.03 0.01 -0.04 1.99 2.03 1obbB1 GLU 191 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1obbB1 GLU 191 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 1obbB1 GLU 192 H 0.06 0.05 -0.18 -0.55 8.60 7.99 1obbB1 GLU 192 HA 0.06 0.16 0.43 -0.75 4.29 4.19 1obbB1 GLU 192 HB2 0.02 0.05 0.10 -0.04 2.09 2.21 1obbB1 GLU 192 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 1obbB1 GLU 192 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 1obbB1 GLU 192 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 1obbB1 LYS 193 H 0.12 0.42 -0.46 -0.55 8.42 7.94 1obbB1 LYS 193 HA -0.03 0.17 0.81 -0.75 4.32 4.52 1obbB1 LYS 193 HB2 0.08 0.11 0.09 -0.04 1.87 2.10 1obbB1 LYS 193 HB3 -0.36 -0.15 0.20 -0.04 1.79 1.45 1obbB1 LYS 193 HG2 -0.09 0.03 -0.02 -0.04 1.46 1.34 1obbB1 LYS 193 HG3 0.01 -0.10 -0.15 -0.04 1.46 1.18 1obbB1 LYS 193 HD2 0.06 -0.03 0.05 -0.04 1.69 1.73 1obbB1 LYS 193 HD3 -0.18 0.01 0.03 -0.04 1.68 1.50 1obbB1 LYS 193 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1obbB1 LYS 193 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1obbB1 VAL 194 H 0.16 0.43 -0.18 -0.55 8.24 8.10 1obbB1 VAL 194 HA 0.22 0.42 1.09 -0.75 4.13 5.11 1obbB1 VAL 194 HB 0.26 0.02 0.15 -0.04 2.12 2.51 1obbB1 VAL 194 HG13 0.40 0.02 -0.20 -0.04 0.97 1.15 1obbB1 VAL 194 HG23 0.21 -0.00 -0.14 -0.04 0.95 0.98 1obbB1 ASP 195 H 0.13 1.01 0.23 -0.55 8.40 9.22 1obbB1 ASP 195 HA -0.01 0.08 0.73 -0.75 4.63 4.67 1obbB1 ASP 195 HB2 -0.00 -0.03 -0.10 -0.04 2.71 2.54 1obbB1 ASP 195 HB3 0.03 -0.09 -0.07 -0.04 2.70 2.52 1obbB1 TRP 196 H -0.25 0.19 0.12 -0.55 7.97 7.48 1obbB1 TRP 196 HA 0.08 0.33 0.94 -0.75 4.62 5.21 1obbB1 TRP 196 HB2 -0.01 0.00 0.11 -0.04 3.23 3.30 1obbB1 TRP 196 HB3 0.10 0.00 -0.06 -0.04 3.23 3.23 1obbB1 TRP 196 HD1 0.02 0.12 -0.13 -0.04 7.22 7.19 1obbB1 TRP 196 HE1 -0.06 0.01 -0.03 -0.04 10.20 10.08 1obbB1 TRP 196 HE3 -0.03 0.04 -0.42 -0.04 7.59 7.14 1obbB1 TRP 196 HZ2 -0.08 0.01 -0.08 -0.04 7.44 7.25 1obbB1 TRP 196 HZ3 -0.03 -0.09 -0.13 -0.04 7.13 6.84 1obbB1 TRP 196 HH2 -0.01 -0.04 -0.13 -0.04 7.19 6.96 1obbB1 GLN 197 H 0.33 0.62 0.37 -0.55 8.47 9.23 1obbB1 GLN 197 HA -0.11 0.09 0.66 -0.75 4.36 4.25 1obbB1 GLN 197 HB2 -0.04 0.08 -0.17 -0.04 2.15 1.98 1obbB1 GLN 197 HB3 0.07 -0.06 -0.03 -0.04 2.02 1.97 1obbB1 GLN 197 HG2 0.03 0.09 0.02 -0.04 2.40 2.50 1obbB1 GLN 197 HG3 -0.09 -0.02 0.16 -0.04 2.39 2.40 1obbB1 GLN 197 HE21 -0.04 0.46 0.02 -0.04 6.97 7.37 1obbB1 GLN 197 HE22 -0.07 -0.07 -0.00 -0.04 7.69 7.50 1obbB1 VAL 198 H 0.19 0.26 0.24 -0.55 8.24 8.37 1obbB1 VAL 198 HA 0.18 0.29 1.00 -0.75 4.13 4.84 1obbB1 VAL 198 HB 0.10 -0.08 -0.02 -0.04 2.12 2.08 1obbB1 VAL 198 HG13 0.18 -0.02 -0.23 -0.04 0.97 0.87 1obbB1 VAL 198 HG23 0.24 -0.01 -0.14 -0.04 0.95 1.00 1obbB1 ALA 199 H 0.14 0.38 0.41 -0.55 8.40 8.79 1obbB1 ALA 199 HA 0.06 0.28 0.62 -0.75 4.34 4.55 1obbB1 ALA 199 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 1obbB1 GLY 200 H 0.04 0.41 0.26 -0.55 8.43 8.59 1obbB1 GLY 200 HA2 0.08 0.01 0.34 -0.51 4.01 3.93 1obbB1 GLY 200 HA3 0.16 0.33 0.88 -0.51 4.01 4.87 1obbB1 VAL 201 H -0.01 0.49 0.11 -0.55 8.24 8.28 1obbB1 VAL 201 HA -0.23 0.09 0.88 -0.75 4.13 4.12 1obbB1 VAL 201 HB -1.38 -0.04 0.12 -0.04 2.12 0.78 1obbB1 VAL 201 HG13 -0.46 0.03 -0.09 -0.04 0.97 0.41 1obbB1 VAL 201 HG23 -0.29 0.05 -0.09 -0.04 0.95 0.57 1obbB1 ASN 202 H -0.17 0.19 0.01 -0.55 8.53 8.01 1obbB1 ASN 202 HA 0.00 0.01 0.28 -0.75 4.76 4.30 1obbB1 ASN 202 HB2 0.02 0.11 -0.03 -0.04 2.88 2.94 1obbB1 ASN 202 HB3 0.10 -0.09 0.06 -0.04 2.79 2.82 1obbB1 ASN 202 HD21 0.01 0.02 -0.07 -0.04 7.03 6.96 1obbB1 ASN 202 HD22 0.05 0.05 -0.05 -0.04 7.74 7.74 1obbB1 HIS 203 H 0.16 0.07 0.15 -0.55 8.41 8.23 1obbB1 HIS 203 HA -0.07 -0.14 0.29 -0.75 4.63 3.96 1obbB1 HIS 203 HB2 -0.26 0.26 -0.01 -0.04 3.26 3.21 1obbB1 HIS 203 HB3 -0.17 0.04 0.12 -0.04 3.20 3.15 1obbB1 HIS 203 HD2 0.04 -0.05 0.06 -0.04 6.97 6.97 1obbB1 HIS 203 HE1 0.28 0.01 -0.04 -0.04 7.75 7.95 1obbB1 GLY 204 H -0.01 0.33 -0.27 -0.55 8.43 7.93 1obbB1 GLY 204 HA2 0.01 0.16 0.60 -0.51 4.01 4.28 1obbB1 GLY 204 HA3 0.15 0.02 0.26 -0.51 4.01 3.94 1obbB1 ILE 205 H -0.24 0.04 0.08 -0.55 8.25 7.58 1obbB1 ILE 205 HA 0.08 0.34 0.79 -0.75 4.18 4.64 1obbB1 ILE 205 HB -0.00 0.03 -0.11 -0.04 1.89 1.76 1obbB1 ILE 205 HG12 -0.05 -0.18 0.01 -0.04 1.49 1.23 1obbB1 ILE 205 HG13 -0.18 0.05 0.01 -0.04 1.21 1.05 1obbB1 ILE 205 HG23 0.02 0.03 -0.37 -0.04 0.93 0.57 1obbB1 ILE 205 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1obbB1 TRP 206 H 0.20 0.52 0.40 -0.55 7.97 8.55 1obbB1 TRP 206 HA -0.08 0.22 0.93 -0.75 4.62 4.94 1obbB1 TRP 206 HB2 -0.06 0.01 -0.01 -0.04 3.23 3.14 1obbB1 TRP 206 HB3 -0.06 0.05 -0.21 -0.04 3.23 2.97 1obbB1 TRP 206 HD1 -0.16 0.15 0.04 -0.04 7.22 7.21 1obbB1 TRP 206 HE1 -0.63 0.04 -0.17 -0.04 10.20 9.41 1obbB1 TRP 206 HE3 -0.09 0.09 -0.56 -0.04 7.59 6.99 1obbB1 TRP 206 HZ2 -2.62 0.04 -0.06 -0.04 7.44 4.76 1obbB1 TRP 206 HZ3 -0.03 0.09 -0.16 -0.04 7.13 6.99 1obbB1 TRP 206 HH2 -0.73 -0.01 -0.06 -0.04 7.19 6.35 1obbB1 LEU 207 H 0.15 0.68 0.15 -0.55 8.37 8.81 1obbB1 LEU 207 HA 0.14 0.20 0.70 -0.75 4.35 4.63 1obbB1 LEU 207 HB2 -0.08 -0.05 0.08 -0.04 1.64 1.54 1obbB1 LEU 207 HB3 0.14 -0.11 0.25 -0.04 1.64 1.88 1obbB1 LEU 207 HG 0.01 0.03 -0.13 -0.04 1.64 1.52 1obbB1 LEU 207 HD13 -0.04 0.05 0.06 -0.04 0.93 0.95 1obbB1 LEU 207 HD23 -0.80 -0.03 -0.01 -0.04 0.89 0.01 1obbB1 ASN 208 H 0.18 0.27 0.17 -0.55 8.53 8.61 1obbB1 ASN 208 HA 0.19 0.03 0.32 -0.75 4.76 4.54 1obbB1 ASN 208 HB2 0.08 0.20 -0.19 -0.04 2.88 2.93 1obbB1 ASN 208 HB3 0.11 -0.12 -0.08 -0.04 2.79 2.66 1obbB1 ASN 208 HD21 0.04 -0.12 -0.28 -0.04 7.03 6.64 1obbB1 ASN 208 HD22 0.05 0.41 -0.48 -0.04 7.74 7.69 1obbB1 ARG 209 H 0.20 0.29 -0.13 -0.55 8.46 8.26 1obbB1 ARG 209 HA 0.19 0.15 0.86 -0.75 4.34 4.79 1obbB1 ARG 209 HB2 0.09 0.22 -0.04 -0.04 1.90 2.13 1obbB1 ARG 209 HB3 0.12 -0.18 0.02 -0.04 1.80 1.72 1obbB1 ARG 209 HG2 0.12 0.11 -0.23 -0.04 1.67 1.63 1obbB1 ARG 209 HG3 0.08 -0.02 0.01 -0.04 1.67 1.70 1obbB1 ARG 209 HD2 0.01 -0.09 -0.47 -0.04 3.22 2.63 1obbB1 ARG 209 HD3 0.02 -0.06 -0.19 -0.04 3.22 2.94 1obbB1 PHE 210 H 0.21 0.15 0.08 -0.55 8.34 8.23 1obbB1 PHE 210 HA 0.03 0.09 0.88 -0.75 4.62 4.86 1obbB1 PHE 210 HB2 -0.29 0.02 -0.15 -0.04 3.15 2.69 1obbB1 PHE 210 HB3 -0.66 -0.13 0.12 -0.04 3.06 2.35 1obbB1 PHE 210 HD2 -0.58 0.04 -0.11 -0.04 7.28 6.58 1obbB1 PHE 210 HE2 -0.20 -0.01 -0.19 -0.04 7.38 6.93 1obbB1 PHE 210 HZ -0.22 0.02 -0.22 -0.04 7.32 6.86 1obbB1 ARG 211 H 0.13 0.00 0.24 -0.55 8.46 8.28 1obbB1 ARG 211 HA -0.13 0.00 1.31 -0.75 4.34 4.76 1obbB1 ARG 211 HB2 0.03 0.00 -0.32 -0.04 1.90 1.57 1obbB1 ARG 211 HB3 -0.01 0.00 -0.19 -0.04 1.80 1.56 1obbB1 ARG 211 HG2 0.01 -0.01 -0.40 -0.04 1.67 1.24 1obbB1 ARG 211 HG3 0.05 0.00 -0.40 -0.04 1.67 1.28 1obbB1 ARG 211 HD2 0.04 0.00 -0.15 -0.04 3.22 3.07 1obbB1 ARG 211 HD3 0.01 0.00 -0.18 -0.04 3.22 3.02 1obbB1 TYR 212 H -0.01 0.68 0.27 -0.55 8.29 8.69 1obbB1 TYR 212 HA -0.06 0.54 0.94 -0.75 4.56 5.23 1obbB1 TYR 212 HB2 -0.22 0.09 -0.17 -0.04 3.06 2.71 1obbB1 TYR 212 HB3 -0.16 -0.01 0.06 -0.04 2.98 2.82 1obbB1 TYR 212 HD2 -0.04 0.06 -0.15 -0.04 7.15 6.97 1obbB1 TYR 212 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 1obbB1 ASN 213 H -0.27 0.71 0.28 -0.55 8.53 8.70 1obbB1 ASN 213 HA -0.22 0.06 0.40 -0.75 4.76 4.24 1obbB1 ASN 213 HB2 -0.37 0.12 -0.17 -0.04 2.88 2.41 1obbB1 ASN 213 HB3 -0.20 -0.01 0.28 -0.04 2.79 2.82 1obbB1 ASN 213 HD21 -0.37 -0.02 0.01 -0.04 7.03 6.61 1obbB1 ASN 213 HD22 -0.37 0.02 -0.02 -0.04 7.74 7.32 1obbB1 GLY 214 H -0.07 0.09 -0.37 -0.55 8.43 7.53 1obbB1 GLY 214 HA2 -0.03 0.02 0.24 -0.51 4.01 3.72 1obbB1 GLY 214 HA3 -0.04 0.12 0.38 -0.51 4.01 3.96 1obbB1 GLY 215 H -0.03 0.49 -0.34 -0.55 8.43 8.00 1obbB1 GLY 215 HA2 -0.00 0.16 0.85 -0.51 4.01 4.51 1obbB1 GLY 215 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 1obbB1 ASN 216 H 0.02 0.12 0.21 -0.55 8.53 8.33 1obbB1 ASN 216 HA 0.01 0.17 0.61 -0.75 4.76 4.79 1obbB1 ASN 216 HB2 0.07 0.04 0.22 -0.04 2.88 3.16 1obbB1 ASN 216 HB3 0.06 -0.03 0.22 -0.04 2.79 3.00 1obbB1 ASN 216 HD21 0.23 0.04 0.07 -0.04 7.03 7.33 1obbB1 ASN 216 HD22 0.12 0.00 0.07 -0.04 7.74 7.89 1obbB1 ALA 217 H -0.26 0.90 0.52 -0.55 8.40 9.02 1obbB1 ALA 217 HA -0.20 0.16 0.85 -0.75 4.34 4.39 1obbB1 ALA 217 HB3 -1.11 -0.00 -0.24 -0.04 1.41 0.02 1obbB1 TYR 218 H 0.05 0.17 0.02 -0.55 8.29 7.99 1obbB1 TYR 218 HA 0.23 0.04 0.44 -0.75 4.56 4.51 1obbB1 TYR 218 HB2 0.15 0.03 0.13 -0.04 3.06 3.32 1obbB1 TYR 218 HB3 0.23 0.01 -0.02 -0.04 2.98 3.16 1obbB1 TYR 218 HD2 0.05 -0.04 0.07 -0.04 7.15 7.20 1obbB1 TYR 218 HE2 -0.11 0.04 0.00 -0.04 6.85 6.74 1obbB1 PRO 219 HA 0.15 0.05 0.45 -0.51 4.44 4.59 1obbB1 PRO 219 HB2 0.06 0.08 -0.03 -0.04 2.28 2.35 1obbB1 PRO 219 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 1obbB1 PRO 219 HG2 0.07 0.09 0.03 -0.04 2.03 2.18 1obbB1 PRO 219 HG3 0.11 0.03 0.01 -0.04 2.03 2.14 1obbB1 PRO 219 HD2 0.05 0.30 -0.38 -0.04 3.68 3.62 1obbB1 PRO 219 HD3 0.19 0.03 -0.05 -0.04 3.65 3.78 1obbB1 LEU 220 H 0.03 0.42 -0.39 -0.55 8.37 7.88 1obbB1 LEU 220 HA 0.07 0.04 0.48 -0.75 4.35 4.19 1obbB1 LEU 220 HB2 -0.08 0.21 0.09 -0.04 1.64 1.83 1obbB1 LEU 220 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 1obbB1 LEU 220 HG -0.03 -0.05 0.03 -0.04 1.64 1.54 1obbB1 LEU 220 HD13 -0.18 0.00 -0.01 -0.04 0.93 0.70 1obbB1 LEU 220 HD23 0.01 0.00 -0.01 -0.04 0.89 0.84 1obbB1 LEU 221 H 0.16 0.30 -0.15 -0.55 8.37 8.14 1obbB1 LEU 221 HA 0.18 0.07 0.52 -0.75 4.35 4.37 1obbB1 LEU 221 HB2 0.14 0.00 0.06 -0.04 1.64 1.79 1obbB1 LEU 221 HB3 0.24 0.13 0.17 -0.04 1.64 2.14 1obbB1 LEU 221 HG 0.13 -0.02 -0.23 -0.04 1.64 1.49 1obbB1 LEU 221 HD13 -0.10 -0.01 0.00 -0.04 0.93 0.78 1obbB1 LEU 221 HD23 -0.28 0.00 -0.04 -0.04 0.89 0.53 1obbB1 ASP 222 H 0.24 0.55 -0.13 -0.55 8.40 8.52 1obbB1 ASP 222 HA 0.27 0.02 0.37 -0.75 4.63 4.53 1obbB1 ASP 222 HB2 0.17 0.14 0.17 -0.04 2.71 3.14 1obbB1 ASP 222 HB3 0.15 -0.03 0.01 -0.04 2.70 2.78 1obbB1 LYS 223 H 0.15 0.44 -0.29 -0.55 8.42 8.16 1obbB1 LYS 223 HA 0.08 0.00 0.40 -0.75 4.32 4.04 1obbB1 LYS 223 HB2 0.09 0.07 0.15 -0.04 1.87 2.14 1obbB1 LYS 223 HB3 0.13 0.19 0.15 -0.04 1.79 2.22 1obbB1 LYS 223 HG2 0.07 0.02 -0.01 -0.04 1.46 1.49 1obbB1 LYS 223 HG3 0.06 -0.03 -0.12 -0.04 1.46 1.32 1obbB1 LYS 223 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1obbB1 LYS 223 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1obbB1 LYS 223 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1obbB1 LYS 223 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1obbB1 TRP 224 H 0.31 0.46 -0.19 -0.55 7.97 8.00 1obbB1 TRP 224 HA 0.04 0.01 0.38 -0.75 4.62 4.29 1obbB1 TRP 224 HB2 0.03 0.09 0.11 -0.04 3.23 3.42 1obbB1 TRP 224 HB3 0.04 0.11 0.15 -0.04 3.23 3.48 1obbB1 TRP 224 HD1 0.03 0.11 -0.03 -0.04 7.22 7.29 1obbB1 TRP 224 HE1 0.07 0.03 -0.06 -0.04 10.20 10.20 1obbB1 TRP 224 HE3 0.02 0.08 -0.24 -0.04 7.59 7.40 1obbB1 TRP 224 HZ2 0.23 0.01 -0.10 -0.04 7.44 7.53 1obbB1 TRP 224 HZ3 -0.08 0.04 -0.02 -0.04 7.13 7.03 1obbB1 TRP 224 HH2 -0.04 0.11 0.01 -0.04 7.19 7.22 1obbB1 ILE 225 H 0.36 0.68 -0.14 -0.55 8.25 8.60 1obbB1 ILE 225 HA -0.02 -0.03 0.44 -0.75 4.18 3.81 1obbB1 ILE 225 HB 0.21 0.11 0.18 -0.04 1.89 2.34 1obbB1 ILE 225 HG12 0.43 -0.04 0.01 -0.04 1.49 1.85 1obbB1 ILE 225 HG13 0.50 0.19 0.05 -0.04 1.21 1.90 1obbB1 ILE 225 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.85 1obbB1 ILE 225 HD13 0.37 -0.03 -0.08 -0.04 0.88 1.10 1obbB1 GLU 226 H 0.05 0.67 -0.07 -0.55 8.60 8.70 1obbB1 GLU 226 HA -0.03 -0.01 0.36 -0.75 4.29 3.86 1obbB1 GLU 226 HB2 0.04 0.02 0.13 -0.04 2.09 2.24 1obbB1 GLU 226 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 1obbB1 GLU 226 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 1obbB1 GLU 226 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.23 1obbB1 GLU 227 H -0.12 0.48 -0.19 -0.55 8.60 8.23 1obbB1 GLU 227 HA -0.10 0.21 1.08 -0.75 4.29 4.73 1obbB1 GLU 227 HB2 -0.09 0.03 0.03 -0.04 2.09 2.01 1obbB1 GLU 227 HB3 -0.07 -0.07 0.07 -0.04 1.99 1.89 1obbB1 GLU 227 HG2 -0.03 -0.03 -0.12 -0.04 2.34 2.12 1obbB1 GLU 227 HG3 -0.02 0.14 0.01 -0.04 2.34 2.43 1obbB1 LYS 228 H -0.59 0.76 0.17 -0.55 8.42 8.21 1obbB1 LYS 228 HA -0.30 0.23 1.18 -0.75 4.32 4.67 1obbB1 LYS 228 HB2 -1.55 0.08 0.09 -0.04 1.87 0.45 1obbB1 LYS 228 HB3 -0.42 -0.06 0.07 -0.04 1.79 1.34 1obbB1 LYS 228 HG2 -0.14 0.03 -0.10 -0.04 1.46 1.21 1obbB1 LYS 228 HG3 -0.21 -0.05 -0.18 -0.04 1.46 0.98 1obbB1 LYS 228 HD2 0.20 0.04 -0.01 -0.04 1.69 1.88 1obbB1 LYS 228 HD3 0.12 -0.03 -0.01 -0.04 1.68 1.73 1obbB1 LYS 228 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1obbB1 LYS 228 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.95 1obbB1 SER 229 H -0.77 0.44 0.18 -0.55 8.46 7.77 1obbB1 SER 229 HA -0.64 0.04 0.42 -0.75 4.49 3.57 1obbB1 SER 229 HB2 -0.08 -0.01 0.07 -0.04 3.95 3.88 1obbB1 SER 229 HB3 -0.44 -0.04 0.17 -0.04 3.93 3.57 1obbB1 LYS 230 H -0.18 0.18 -0.26 -0.55 8.42 7.60 1obbB1 LYS 230 HA -0.01 0.05 0.38 -0.75 4.32 3.99 1obbB1 LYS 230 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.82 1obbB1 LYS 230 HB3 -0.06 0.00 0.06 -0.04 1.79 1.75 1obbB1 LYS 230 HG2 -0.12 0.02 -0.18 -0.04 1.46 1.14 1obbB1 LYS 230 HG3 -0.07 0.03 -0.24 -0.04 1.46 1.15 1obbB1 LYS 230 HD2 -0.04 -0.06 -0.05 -0.04 1.69 1.50 1obbB1 LYS 230 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.55 1obbB1 LYS 230 HE2 -0.05 -0.08 0.01 -0.04 2.99 2.84 1obbB1 LYS 230 HE3 -0.08 0.16 0.01 -0.04 2.99 3.04 1obbB1 ASP 231 H -0.06 0.40 -0.53 -0.55 8.40 7.66 1obbB1 ASP 231 HA 0.01 0.16 0.86 -0.75 4.63 4.90 1obbB1 ASP 231 HB2 -0.01 0.11 0.05 -0.04 2.71 2.82 1obbB1 ASP 231 HB3 0.01 -0.07 0.13 -0.04 2.70 2.72 1obbB1 TRP 232 H 0.25 0.47 -0.17 -0.55 7.97 7.97 1obbB1 TRP 232 HA 0.14 -0.02 0.47 -0.75 4.62 4.45 1obbB1 TRP 232 HB2 0.34 -0.05 0.11 -0.04 3.23 3.60 1obbB1 TRP 232 HB3 0.12 0.21 0.18 -0.04 3.23 3.70 1obbB1 TRP 232 HD1 0.29 -0.02 -0.06 -0.04 7.22 7.39 1obbB1 TRP 232 HE1 0.07 -0.15 -0.17 -0.04 10.20 9.91 1obbB1 TRP 232 HE3 0.05 0.08 -0.18 -0.04 7.59 7.50 1obbB1 TRP 232 HZ2 0.09 0.14 0.03 -0.04 7.44 7.66 1obbB1 TRP 232 HZ3 0.03 -0.04 -0.12 -0.04 7.13 6.96 1obbB1 TRP 232 HH2 0.10 0.17 -0.19 -0.04 7.19 7.24 1obbB1 LYS 233 H -0.71 0.23 0.22 -0.55 8.42 7.61 1obbB1 LYS 233 HA -0.94 0.13 0.61 -0.75 4.32 3.36 1obbB1 LYS 233 HB2 -0.27 -0.05 0.02 -0.04 1.87 1.52 1obbB1 LYS 233 HB3 -0.31 0.06 0.04 -0.04 1.79 1.54 1obbB1 LYS 233 HG2 -0.13 0.11 -0.36 -0.04 1.46 1.04 1obbB1 LYS 233 HG3 -0.14 -0.09 -0.03 -0.04 1.46 1.15 1obbB1 LYS 233 HD2 -0.17 -0.11 0.14 -0.04 1.69 1.50 1obbB1 LYS 233 HD3 -0.15 0.40 0.46 -0.04 1.68 2.35 1obbB1 LYS 233 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.97 1obbB1 LYS 233 HE3 -0.06 -0.12 0.01 -0.04 2.99 2.78 1obbB1 PRO 234 HA -0.28 0.06 0.77 -0.51 4.44 4.48 1obbB1 PRO 234 HB2 0.15 0.02 0.03 -0.04 2.28 2.44 1obbB1 PRO 234 HB3 0.18 0.14 0.07 -0.04 2.02 2.37 1obbB1 PRO 234 HG2 0.18 0.03 0.04 -0.04 2.03 2.24 1obbB1 PRO 234 HG3 0.19 0.10 0.04 -0.04 2.03 2.32 1obbB1 PRO 234 HD2 -0.42 0.15 0.27 -0.04 3.68 3.63 1obbB1 PRO 234 HD3 -1.29 0.12 0.10 -0.04 3.65 2.54 1obbB1 GLU 235 H -0.03 0.08 0.24 -0.55 8.60 8.34 1obbB1 GLU 235 HA 0.06 0.17 0.53 -0.75 4.29 4.30 1obbB1 GLU 235 HB2 -0.00 -0.10 0.09 -0.04 2.09 2.04 1obbB1 GLU 235 HB3 0.03 -0.00 0.06 -0.04 1.99 2.03 1obbB1 GLU 235 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1obbB1 GLU 235 HG3 -0.03 0.05 0.08 -0.04 2.34 2.40 1obbB1 ASN 236 H -0.14 0.15 0.03 -0.55 8.53 8.02 1obbB1 ASN 236 HA -1.51 0.21 0.41 -0.75 4.76 3.12 1obbB1 ASN 236 HB2 -1.31 0.02 0.14 -0.04 2.88 1.69 1obbB1 ASN 236 HB3 -0.28 0.20 -0.06 -0.04 2.79 2.60 1obbB1 ASN 236 HD21 0.00 0.01 -0.10 -0.04 7.03 6.91 1obbB1 ASN 236 HD22 -0.01 0.14 -0.17 -0.04 7.74 7.65 1obbB1 PRO 237 HA -0.41 0.12 0.29 -0.51 4.44 3.93 1obbB1 PRO 237 HB2 -0.87 0.02 -0.09 -0.04 2.28 1.30 1obbB1 PRO 237 HB3 -0.50 0.09 -0.26 -0.04 2.02 1.31 1obbB1 PRO 237 HG2 -1.41 0.11 0.08 -0.04 2.03 0.77 1obbB1 PRO 237 HG3 -2.52 0.04 -0.01 -0.04 2.03 -0.50 1obbB1 PRO 237 HD2 -2.55 0.09 0.14 -0.04 3.68 1.31 1obbB1 PRO 237 HD3 -3.20 0.20 0.17 -0.04 3.65 0.78 1obbB1 PHE 238 H -0.22 0.12 -0.31 -0.55 8.34 7.38 1obbB1 PHE 238 HA -0.08 0.10 0.62 -0.75 4.62 4.50 1obbB1 PHE 238 HB2 -0.12 0.04 -0.01 -0.04 3.15 3.02 1obbB1 PHE 238 HB3 -0.06 0.00 0.06 -0.04 3.06 3.02 1obbB1 PHE 238 HD2 -0.12 -0.01 -0.00 -0.04 7.28 7.10 1obbB1 PHE 238 HE2 0.11 0.00 -0.01 -0.04 7.38 7.44 1obbB1 PHE 238 HZ -1.04 0.01 -0.01 -0.04 7.32 6.24 1obbB1 ASN 239 H -0.03 0.29 -0.36 -0.55 8.53 7.88 1obbB1 ASN 239 HA 0.11 0.07 0.40 -0.75 4.76 4.58 1obbB1 ASN 239 HB2 0.01 -0.02 0.10 -0.04 2.88 2.92 1obbB1 ASN 239 HB3 0.05 0.05 0.27 -0.04 2.79 3.12 1obbB1 ASN 239 HD21 0.10 0.09 0.02 -0.04 7.03 7.20 1obbB1 ASN 239 HD22 0.09 -0.03 0.02 -0.04 7.74 7.79 1obbB1 ASP 240 H 0.15 0.48 -0.01 -0.55 8.40 8.47 1obbB1 ASP 240 HA 0.44 0.30 0.95 -0.75 4.63 5.56 1obbB1 ASP 240 HB2 0.21 -0.01 -0.01 -0.04 2.71 2.85 1obbB1 ASP 240 HB3 0.27 -0.03 0.13 -0.04 2.70 3.03 1obbB1 GLN 241 H 0.09 0.11 -0.10 -0.55 8.47 8.03 1obbB1 GLN 241 HA -0.07 0.08 0.36 -0.75 4.36 3.98 1obbB1 GLN 241 HB2 -0.06 -0.09 0.15 -0.04 2.15 2.12 1obbB1 GLN 241 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 1obbB1 GLN 241 HG2 -0.19 0.11 0.04 -0.04 2.40 2.32 1obbB1 GLN 241 HG3 -0.21 0.09 -0.15 -0.04 2.39 2.08 1obbB1 GLN 241 HE21 -0.20 0.51 0.26 -0.04 6.97 7.50 1obbB1 GLN 241 HE22 -0.18 0.01 0.23 -0.04 7.69 7.72 1obbB1 LEU 242 H -0.01 0.08 -0.36 -0.55 8.37 7.53 1obbB1 LEU 242 HA -0.29 0.23 0.84 -0.75 4.35 4.37 1obbB1 LEU 242 HB2 -0.09 -0.02 -0.03 -0.04 1.64 1.46 1obbB1 LEU 242 HB3 -0.43 0.05 0.11 -0.04 1.64 1.34 1obbB1 LEU 242 HG -0.31 -0.14 -0.33 -0.04 1.64 0.82 1obbB1 LEU 242 HD13 -0.89 0.01 -0.09 -0.04 0.93 -0.08 1obbB1 LEU 242 HD23 -0.56 0.04 -0.03 -0.04 0.89 0.30 1obbB1 SER 243 H -0.38 0.30 -0.32 -0.55 8.46 7.52 1obbB1 SER 243 HA -2.19 0.18 0.39 -0.75 4.49 2.11 1obbB1 SER 243 HB2 -0.31 0.19 0.21 -0.04 3.95 4.01 1obbB1 SER 243 HB3 -0.15 -0.07 0.16 -0.04 3.93 3.82 1obbB1 PRO 244 HA -0.09 0.06 0.44 -0.51 4.44 4.34 1obbB1 PRO 244 HB2 -0.14 0.06 0.17 -0.04 2.28 2.34 1obbB1 PRO 244 HB3 -0.19 -0.01 0.09 -0.04 2.02 1.88 1obbB1 PRO 244 HG2 -0.10 0.14 0.10 -0.04 2.03 2.12 1obbB1 PRO 244 HG3 -0.14 0.05 0.06 -0.04 2.03 1.96 1obbB1 PRO 244 HD2 -0.23 0.20 0.09 -0.04 3.68 3.71 1obbB1 PRO 244 HD3 -0.79 0.14 0.14 -0.04 3.65 3.09 1obbB1 ALA 245 H -0.25 0.52 -0.05 -0.55 8.40 8.07 1obbB1 ALA 245 HA -0.66 0.02 0.46 -0.75 4.34 3.41 1obbB1 ALA 245 HB3 -0.62 0.00 0.00 -0.04 1.41 0.76 1obbB1 ALA 246 H -0.16 0.14 -0.25 -0.55 8.40 7.59 1obbB1 ALA 246 HA 0.00 0.01 0.38 -0.75 4.34 3.98 1obbB1 ALA 246 HB3 -0.11 0.04 0.03 -0.04 1.41 1.33 1obbB1 ILE 247 H -0.03 0.58 -0.22 -0.55 8.25 8.04 1obbB1 ILE 247 HA 0.23 0.01 0.31 -0.75 4.18 3.97 1obbB1 ILE 247 HB 0.07 0.07 0.06 -0.04 1.89 2.05 1obbB1 ILE 247 HG12 -0.04 0.28 -0.12 -0.04 1.49 1.57 1obbB1 ILE 247 HG13 0.11 -0.00 -0.06 -0.04 1.21 1.22 1obbB1 ILE 247 HG23 0.18 -0.02 -0.13 -0.04 0.93 0.92 1obbB1 ILE 247 HD13 0.19 -0.03 -0.05 -0.04 0.88 0.95 1obbB1 ASP 248 H 0.12 0.56 -0.24 -0.55 8.40 8.29 1obbB1 ASP 248 HA 0.17 0.02 0.45 -0.75 4.63 4.51 1obbB1 ASP 248 HB2 0.31 0.13 0.14 -0.04 2.71 3.25 1obbB1 ASP 248 HB3 0.08 0.04 0.12 -0.04 2.70 2.91 1obbB1 MET 249 H 0.22 0.64 -0.12 -0.55 8.47 8.66 1obbB1 MET 249 HA 0.44 -0.04 0.46 -0.75 4.52 4.62 1obbB1 MET 249 HB2 0.26 0.15 0.19 -0.04 2.15 2.71 1obbB1 MET 249 HB3 0.57 -0.05 0.03 -0.04 2.03 2.53 1obbB1 MET 249 HG2 0.42 -0.09 0.03 -0.04 2.63 2.95 1obbB1 MET 249 HG3 0.40 0.06 0.06 -0.04 2.56 3.04 1obbB1 MET 249 HE3 0.12 0.04 -0.13 -0.04 2.10 2.08 1obbB1 TYR 250 H 0.35 0.62 -0.12 -0.55 8.29 8.58 1obbB1 TYR 250 HA 0.25 0.19 0.24 -0.75 4.56 4.48 1obbB1 TYR 250 HB2 0.13 -0.06 -0.00 -0.04 3.06 3.09 1obbB1 TYR 250 HB3 0.12 0.14 0.14 -0.04 2.98 3.33 1obbB1 TYR 250 HD2 0.06 -0.03 -0.33 -0.04 7.15 6.80 1obbB1 TYR 250 HE2 -0.22 0.07 -0.17 -0.04 6.85 6.48 1obbB1 ARG 251 H 0.10 0.60 -0.19 -0.55 8.46 8.41 1obbB1 ARG 251 HA -0.36 0.00 0.39 -0.75 4.34 3.62 1obbB1 ARG 251 HB2 0.06 0.11 0.16 -0.04 1.90 2.19 1obbB1 ARG 251 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 1obbB1 ARG 251 HG2 -0.10 -0.06 0.01 -0.04 1.67 1.49 1obbB1 ARG 251 HG3 -0.03 0.08 0.03 -0.04 1.67 1.71 1obbB1 ARG 251 HD2 0.09 0.01 -0.12 -0.04 3.22 3.16 1obbB1 ARG 251 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.16 1obbB1 PHE 252 H 0.19 0.38 -0.28 -0.55 8.34 8.08 1obbB1 PHE 252 HA -0.13 0.07 0.55 -0.75 4.62 4.35 1obbB1 PHE 252 HB2 -0.12 -0.01 0.08 -0.04 3.15 3.06 1obbB1 PHE 252 HB3 -0.27 0.03 0.16 -0.04 3.06 2.94 1obbB1 PHE 252 HD2 -1.11 0.01 -0.09 -0.04 7.28 6.05 1obbB1 PHE 252 HE2 -0.21 -0.02 -0.05 -0.04 7.38 7.06 1obbB1 PHE 252 HZ -0.23 -0.03 -0.02 -0.04 7.32 7.00 1obbB1 TYR 253 H 0.21 0.72 0.11 -0.55 8.29 8.78 1obbB1 TYR 253 HA -0.27 0.01 0.51 -0.75 4.56 4.07 1obbB1 TYR 253 HB2 0.05 0.23 0.08 -0.04 3.06 3.38 1obbB1 TYR 253 HB3 -0.46 -0.12 0.01 -0.04 2.98 2.37 1obbB1 TYR 253 HD2 0.05 -0.00 -0.15 -0.04 7.15 7.01 1obbB1 TYR 253 HE2 0.26 0.00 -0.10 -0.04 6.85 6.97 1obbB1 GLY 254 H -0.04 0.61 -0.21 -0.55 8.43 8.24 1obbB1 GLY 254 HA2 -0.16 0.03 0.30 -0.51 4.01 3.67 1obbB1 GLY 254 HA3 -0.09 0.05 0.68 -0.51 4.01 4.14 1obbB1 VAL 255 H 0.20 0.16 -0.32 -0.55 8.24 7.73 1obbB1 VAL 255 HA -0.02 0.17 0.73 -0.75 4.13 4.25 1obbB1 VAL 255 HB 0.30 -0.00 -0.18 -0.04 2.12 2.20 1obbB1 VAL 255 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 1obbB1 VAL 255 HG23 0.13 -0.01 -0.21 -0.04 0.95 0.81 1obbB1 MET 256 H 0.32 0.19 0.10 -0.55 8.47 8.53 1obbB1 MET 256 HA 0.21 0.17 0.59 -0.75 4.52 4.74 1obbB1 MET 256 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 1obbB1 MET 256 HB3 -0.12 0.13 -0.08 -0.04 2.03 1.91 1obbB1 MET 256 HG2 -0.51 -0.03 -0.04 -0.04 2.63 2.01 1obbB1 MET 256 HG3 -0.24 -0.02 -0.01 -0.04 2.56 2.24 1obbB1 MET 256 HE3 -0.13 0.03 0.05 -0.04 2.10 2.00 1obbB1 PRO 257 HA -1.39 0.15 0.54 -0.51 4.44 3.23 1obbB1 PRO 257 HB2 -0.68 -0.08 -0.28 -0.04 2.28 1.20 1obbB1 PRO 257 HB3 -1.56 0.08 -0.05 -0.04 2.02 0.44 1obbB1 PRO 257 HG2 -0.17 -0.04 0.09 -0.04 2.03 1.88 1obbB1 PRO 257 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 1obbB1 PRO 257 HD2 0.10 0.11 0.26 -0.04 3.68 4.11 1obbB1 PRO 257 HD3 0.32 0.21 0.08 -0.04 3.65 4.22 1obbB1 ILE 258 H -0.58 0.60 0.23 -0.55 8.25 7.95 1obbB1 ILE 258 HA -0.24 0.22 0.90 -0.75 4.18 4.30 1obbB1 ILE 258 HB -0.19 -0.04 -0.14 -0.04 1.89 1.47 1obbB1 ILE 258 HG12 -0.18 0.12 -0.31 -0.04 1.49 1.07 1obbB1 ILE 258 HG13 -0.14 0.00 -0.21 -0.04 1.21 0.82 1obbB1 ILE 258 HG23 -0.18 -0.02 -0.20 -0.04 0.93 0.49 1obbB1 ILE 258 HD13 -0.26 0.04 -0.22 -0.04 0.88 0.40 1obbB1 GLY 259 H -0.16 0.18 0.14 -0.55 8.43 8.04 1obbB1 GLY 259 HA2 -0.08 0.08 0.39 -0.51 4.01 3.89 1obbB1 GLY 259 HA3 -0.09 0.02 0.40 -0.51 4.01 3.82 1obbB1 ASP 260 H -0.11 0.11 0.24 -0.55 8.40 8.09 1obbB1 ASP 260 HA -0.11 0.04 0.42 -0.75 4.63 4.23 1obbB1 ASP 260 HB2 -0.48 -0.03 0.16 -0.04 2.71 2.31 1obbB1 ASP 260 HB3 -0.55 0.04 0.13 -0.04 2.70 2.28 1obbB1 THR 261 H -0.18 0.33 -0.49 -0.55 8.28 7.39 1obbB1 THR 261 HA -0.12 0.38 0.33 -0.75 4.39 4.22 1obbB1 THR 261 HB -0.53 -0.05 -0.17 -0.04 4.32 3.52 1obbB1 THR 261 HG23 -1.04 0.06 -0.10 -0.04 1.22 0.10 1obbB1 VAL 262 H -0.13 0.41 -0.54 -0.55 8.24 7.43 1obbB1 VAL 262 HA -0.02 0.10 0.11 -0.75 4.13 3.57 1obbB1 VAL 262 HB 0.04 -0.04 -0.09 -0.04 2.12 1.99 1obbB1 VAL 262 HG13 0.14 0.05 -0.16 -0.04 0.97 0.96 1obbB1 VAL 262 HG23 -0.11 -0.00 -0.16 -0.04 0.95 0.63 1obbB1 ARG 263 H 0.01 0.13 -0.29 -0.55 8.46 7.75 1obbB1 ARG 263 HA 0.03 0.04 0.39 -0.75 4.34 4.04 1obbB1 ARG 263 HB2 -0.09 0.19 0.09 -0.04 1.90 2.05 1obbB1 ARG 263 HB3 -0.14 -0.07 -0.05 -0.04 1.80 1.50 1obbB1 ARG 263 HG2 -0.16 -0.09 0.02 -0.04 1.67 1.40 1obbB1 ARG 263 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 1obbB1 ARG 263 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1obbB1 ARG 263 HD3 -0.10 0.03 0.08 -0.04 3.22 3.18 1obbB1 ASN 264 H 0.02 0.35 -0.43 -0.55 8.53 7.92 1obbB1 ASN 264 HA -0.02 -0.06 0.64 -0.75 4.76 4.57 1obbB1 ASN 264 HB2 0.09 0.13 0.27 -0.04 2.88 3.32 1obbB1 ASN 264 HB3 0.16 0.13 0.12 -0.04 2.79 3.15 1obbB1 ASN 264 HD21 -0.11 -0.23 0.03 -0.04 7.03 6.68 1obbB1 ASN 264 HD22 0.00 0.55 0.15 -0.04 7.74 8.40 1obbB1 SER 265 H 0.22 0.34 -0.20 -0.55 8.46 8.27 1obbB1 SER 265 HA 0.43 0.18 0.71 -0.75 4.49 5.06 1obbB1 SER 265 HB2 -0.15 -0.17 0.15 -0.04 3.95 3.75 1obbB1 SER 265 HB3 0.36 0.15 -0.02 -0.04 3.93 4.38 1obbB1 SER 266 H -0.04 0.11 0.14 -0.55 8.46 8.12 1obbB1 SER 266 HA -0.49 0.09 0.58 -0.75 4.49 3.92 1obbB1 SER 266 HB2 -0.18 0.01 0.19 -0.04 3.95 3.93 1obbB1 SER 266 HB3 -0.05 0.14 0.14 -0.04 3.93 4.12 1obbB1 TRP 267 H -0.04 0.20 0.13 -0.55 7.97 7.72 1obbB1 TRP 267 HA 0.07 0.16 0.31 -0.75 4.62 4.40 1obbB1 TRP 267 HB2 -0.05 0.00 0.09 -0.04 3.23 3.23 1obbB1 TRP 267 HB3 0.02 0.04 -0.04 -0.04 3.23 3.21 1obbB1 TRP 267 HD1 -0.09 0.00 0.06 -0.04 7.22 7.15 1obbB1 TRP 267 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.08 1obbB1 TRP 267 HE3 0.15 -0.11 -0.21 -0.04 7.59 7.38 1obbB1 TRP 267 HZ2 -0.02 0.33 -0.20 -0.04 7.44 7.51 1obbB1 TRP 267 HZ3 0.13 0.11 -0.06 -0.04 7.13 7.27 1obbB1 TRP 267 HH2 -0.04 0.20 -0.08 -0.04 7.19 7.23 1obbB1 ARG 268 H -0.06 0.03 -0.42 -0.55 8.46 7.46 1obbB1 ARG 268 HA 0.08 0.08 0.28 -0.75 4.34 4.02 1obbB1 ARG 268 HB2 -0.15 0.01 0.05 -0.04 1.90 1.78 1obbB1 ARG 268 HB3 -0.51 -0.02 -0.00 -0.04 1.80 1.22 1obbB1 ARG 268 HG2 -0.05 0.02 -0.25 -0.04 1.67 1.35 1obbB1 ARG 268 HG3 0.03 0.00 0.01 -0.04 1.67 1.67 1obbB1 ARG 268 HD2 -0.12 0.01 -0.02 -0.04 3.22 3.04 1obbB1 ARG 268 HD3 -0.33 0.01 -0.06 -0.04 3.22 2.79 1obbB1 TYR 269 H -0.26 0.24 -0.30 -0.55 8.29 7.42 1obbB1 TYR 269 HA -0.25 0.14 0.54 -0.75 4.56 4.23 1obbB1 TYR 269 HB2 -0.30 0.08 -0.06 -0.04 3.06 2.75 1obbB1 TYR 269 HB3 -0.27 -0.02 0.09 -0.04 2.98 2.74 1obbB1 TYR 269 HD2 -0.99 0.06 -0.13 -0.04 7.15 6.04 1obbB1 TYR 269 HE2 -0.86 0.06 -0.04 -0.04 6.85 5.98 1obbB1 HIS 270 H 0.30 0.53 -0.49 -0.55 8.41 8.21 1obbB1 HIS 270 HA 0.35 0.15 0.85 -0.75 4.63 5.22 1obbB1 HIS 270 HB2 0.02 0.03 -0.04 -0.04 3.26 3.23 1obbB1 HIS 270 HB3 0.14 -0.00 0.07 -0.04 3.20 3.36 1obbB1 HIS 270 HD2 -0.08 0.24 -0.20 -0.04 6.97 6.88 1obbB1 HIS 270 HE1 -0.36 -0.11 -0.02 -0.04 7.75 7.22 1obbB1 ARG 271 H 0.35 0.19 -0.12 -0.55 8.46 8.33 1obbB1 ARG 271 HA 0.37 0.11 0.36 -0.75 4.34 4.43 1obbB1 ARG 271 HB2 0.20 -0.10 0.08 -0.04 1.90 2.04 1obbB1 ARG 271 HB3 0.13 -0.00 0.05 -0.04 1.80 1.94 1obbB1 ARG 271 HG2 0.26 0.05 -0.04 -0.04 1.67 1.90 1obbB1 ARG 271 HG3 0.23 0.19 0.09 -0.04 1.67 2.14 1obbB1 ARG 271 HD2 0.12 -0.04 0.01 -0.04 3.22 3.27 1obbB1 ARG 271 HD3 0.09 0.00 -0.01 -0.04 3.22 3.26 1obbB1 ASP 272 H 0.28 0.16 -0.10 -0.55 8.40 8.20 1obbB1 ASP 272 HA -0.17 0.22 0.52 -0.75 4.63 4.45 1obbB1 ASP 272 HB2 -0.03 -0.14 0.15 -0.04 2.71 2.65 1obbB1 ASP 272 HB3 -0.06 0.25 -0.02 -0.04 2.70 2.82 1obbB1 LEU 273 H 0.04 0.21 0.16 -0.55 8.37 8.22 1obbB1 LEU 273 HA 0.25 0.14 0.44 -0.75 4.35 4.43 1obbB1 LEU 273 HB2 0.17 0.01 0.17 -0.04 1.64 1.94 1obbB1 LEU 273 HB3 0.09 0.01 0.16 -0.04 1.64 1.85 1obbB1 LEU 273 HG 0.11 0.03 -0.19 -0.04 1.64 1.55 1obbB1 LEU 273 HD13 0.18 -0.01 0.08 -0.04 0.93 1.14 1obbB1 LEU 273 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 1obbB1 GLU 274 H 0.08 0.12 -0.08 -0.55 8.60 8.17 1obbB1 GLU 274 HA 0.07 0.11 0.37 -0.75 4.29 4.09 1obbB1 GLU 274 HB2 0.03 0.08 0.04 -0.04 2.09 2.19 1obbB1 GLU 274 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 1obbB1 GLU 274 HG2 0.05 -0.11 0.01 -0.04 2.34 2.25 1obbB1 GLU 274 HG3 0.07 0.06 -0.14 -0.04 2.34 2.28 1obbB1 THR 275 H 0.15 0.05 -0.40 -0.55 8.28 7.53 1obbB1 THR 275 HA 0.17 0.09 0.42 -0.75 4.39 4.31 1obbB1 THR 275 HB 0.27 -0.09 0.02 -0.04 4.32 4.48 1obbB1 THR 275 HG23 0.47 0.06 -0.05 -0.04 1.22 1.65 1obbB1 LYS 276 H 0.25 0.35 -0.11 -0.55 8.42 8.36 1obbB1 LYS 276 HA 0.38 0.23 0.52 -0.75 4.32 4.69 1obbB1 LYS 276 HB2 0.25 0.00 0.24 -0.04 1.87 2.32 1obbB1 LYS 276 HB3 0.25 0.20 0.14 -0.04 1.79 2.34 1obbB1 LYS 276 HG2 0.23 0.06 0.08 -0.04 1.46 1.79 1obbB1 LYS 276 HG3 0.34 0.01 0.05 -0.04 1.46 1.81 1obbB1 LYS 276 HD2 0.35 -0.17 -0.07 -0.04 1.69 1.76 1obbB1 LYS 276 HD3 0.20 0.04 -0.05 -0.04 1.68 1.83 1obbB1 LYS 276 HE2 0.36 0.07 -0.07 -0.04 2.99 3.31 1obbB1 LYS 276 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.92 1obbB1 LYS 277 H 0.15 0.47 -0.23 -0.55 8.42 8.26 1obbB1 LYS 277 HA 0.15 0.04 0.32 -0.75 4.32 4.08 1obbB1 LYS 277 HB2 0.05 0.11 0.09 -0.04 1.87 2.07 1obbB1 LYS 277 HB3 0.03 -0.04 -0.14 -0.04 1.79 1.59 1obbB1 LYS 277 HG2 0.06 -0.05 -0.22 -0.04 1.46 1.21 1obbB1 LYS 277 HG3 0.11 0.06 -0.08 -0.04 1.46 1.51 1obbB1 LYS 277 HD2 0.05 -0.07 -0.12 -0.04 1.69 1.50 1obbB1 LYS 277 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1obbB1 LYS 277 HE2 0.00 0.25 -0.05 -0.04 2.99 3.15 1obbB1 LYS 277 HE3 0.07 -0.07 -0.11 -0.04 2.99 2.84 1obbB1 LYS 278 H 0.02 0.41 -0.22 -0.55 8.42 8.08 1obbB1 LYS 278 HA -0.17 0.02 0.40 -0.75 4.32 3.81 1obbB1 LYS 278 HB2 -0.18 -0.03 0.12 -0.04 1.87 1.73 1obbB1 LYS 278 HB3 -0.23 0.14 0.23 -0.04 1.79 1.88 1obbB1 LYS 278 HG2 -1.43 0.02 -0.27 -0.04 1.46 -0.26 1obbB1 LYS 278 HG3 -0.54 -0.02 0.02 -0.04 1.46 0.88 1obbB1 LYS 278 HD2 -0.22 -0.04 -0.00 -0.04 1.69 1.39 1obbB1 LYS 278 HD3 -0.35 0.01 -0.00 -0.04 1.68 1.29 1obbB1 LYS 278 HE2 -0.82 0.00 -0.05 -0.04 2.99 2.09 1obbB1 LYS 278 HE3 -0.48 0.01 -0.03 -0.04 2.99 2.45 1obbB1 TRP 279 H 0.08 0.44 -0.19 -0.55 7.97 7.75 1obbB1 TRP 279 HA -0.32 0.11 0.62 -0.75 4.62 4.28 1obbB1 TRP 279 HB2 -0.31 0.17 0.16 -0.04 3.23 3.21 1obbB1 TRP 279 HB3 -0.99 -0.11 0.04 -0.04 3.23 2.12 1obbB1 TRP 279 HD1 0.05 0.19 0.06 -0.04 7.22 7.48 1obbB1 TRP 279 HE1 0.12 0.00 -0.04 -0.04 10.20 10.24 1obbB1 TRP 279 HE3 -0.64 -0.12 -0.33 -0.04 7.59 6.46 1obbB1 TRP 279 HZ2 0.09 -0.01 -0.06 -0.04 7.44 7.42 1obbB1 TRP 279 HZ3 -0.17 0.09 -0.10 -0.04 7.13 6.90 1obbB1 TRP 279 HH2 0.03 0.01 -0.05 -0.04 7.19 7.14 1obbB1 TYR 280 H 0.22 0.63 -0.01 -0.55 8.29 8.57 1obbB1 TYR 280 HA 0.16 0.08 0.91 -0.75 4.56 4.97 1obbB1 TYR 280 HB2 0.15 0.17 -0.20 -0.04 3.06 3.14 1obbB1 TYR 280 HB3 0.17 -0.16 0.00 -0.04 2.98 2.95 1obbB1 TYR 280 HD2 0.09 0.04 0.01 -0.04 7.15 7.25 1obbB1 TYR 280 HE2 -0.18 0.04 -0.21 -0.04 6.85 6.46 1obbB1 GLY 281 H 0.19 0.35 -0.17 -0.55 8.43 8.25 1obbB1 GLY 281 HA2 0.22 0.09 0.39 -0.51 4.01 4.20 1obbB1 GLY 281 HA3 0.36 0.15 0.59 -0.51 4.01 4.60 1obbB1 GLU 282 H -0.01 0.20 0.19 -0.55 8.60 8.44 1obbB1 GLU 282 HA -0.10 0.01 0.55 -0.75 4.29 3.99 1obbB1 GLU 282 HB2 -0.12 0.07 0.12 -0.04 2.09 2.12 1obbB1 GLU 282 HB3 -0.18 0.01 0.05 -0.04 1.99 1.83 1obbB1 GLU 282 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 1obbB1 GLU 282 HG3 -0.07 0.04 0.02 -0.04 2.34 2.29 1obbB1 PRO 283 HA -0.27 0.05 0.37 -0.51 4.44 4.08 1obbB1 PRO 283 HB2 -0.43 0.01 0.04 -0.04 2.28 1.85 1obbB1 PRO 283 HB3 -0.41 0.05 0.06 -0.04 2.02 1.68 1obbB1 PRO 283 HG2 -2.30 -0.02 -0.07 -0.04 2.03 -0.40 1obbB1 PRO 283 HG3 -0.98 0.06 0.01 -0.04 2.03 1.08 1obbB1 PRO 283 HD2 -2.42 0.11 0.36 -0.04 3.68 1.69 1obbB1 PRO 283 HD3 -0.82 0.16 -0.02 -0.04 3.65 2.92 1obbB1 TRP 284 H -0.31 0.23 -0.16 -0.55 7.97 7.19 1obbB1 TRP 284 HA 0.02 0.16 0.64 -0.75 4.62 4.68 1obbB1 TRP 284 HB2 -0.10 -0.01 -0.09 -0.04 3.23 2.99 1obbB1 TRP 284 HB3 -0.06 -0.06 -0.05 -0.04 3.23 3.02 1obbB1 TRP 284 HD1 0.00 -0.02 -0.19 -0.04 7.22 6.97 1obbB1 TRP 284 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.12 1obbB1 TRP 284 HE3 -0.13 0.04 -0.33 -0.04 7.59 7.12 1obbB1 TRP 284 HZ2 -0.07 0.02 -0.04 -0.04 7.44 7.31 1obbB1 TRP 284 HZ3 -0.17 0.22 -0.38 -0.04 7.13 6.76 1obbB1 TRP 284 HH2 -0.13 0.18 -0.28 -0.04 7.19 6.93 1obbB1 GLY 285 H 0.21 0.53 -0.04 -0.55 8.43 8.58 1obbB1 GLY 285 HA2 0.24 0.15 -0.11 -0.51 4.01 3.78 1obbB1 GLY 285 HA3 0.20 -0.01 0.36 -0.51 4.01 4.05 1obbB1 GLY 286 H 0.27 0.07 -0.20 -0.55 8.43 8.03 1obbB1 GLY 286 HA2 0.03 0.24 0.36 -0.51 4.01 4.13 1obbB1 GLY 286 HA3 -0.16 0.11 0.48 -0.51 4.01 3.93 1obbB1 ALA 287 H -0.29 0.21 0.11 -0.55 8.40 7.88 1obbB1 ALA 287 HA -0.35 0.03 0.23 -0.75 4.34 3.51 1obbB1 ALA 287 HB3 -0.93 -0.00 -0.08 -0.04 1.41 0.35 1obbB1 ASP 288 H -0.14 0.13 -0.34 -0.55 8.40 7.50 1obbB1 ASP 288 HA -0.04 0.19 0.88 -0.75 4.63 4.90 1obbB1 ASP 288 HB2 -0.17 0.05 0.02 -0.04 2.71 2.57 1obbB1 ASP 288 HB3 -0.22 0.16 0.17 -0.04 2.70 2.76 1obbB1 SER 289 H 0.09 0.18 -0.34 -0.55 8.46 7.84 1obbB1 SER 289 HA 0.14 0.20 0.67 -0.75 4.49 4.74 1obbB1 SER 289 HB2 0.21 -0.14 0.20 -0.04 3.95 4.17 1obbB1 SER 289 HB3 0.17 0.28 0.11 -0.04 3.93 4.45 1obbB1 GLU 290 H 0.22 0.17 0.15 -0.55 8.60 8.60 1obbB1 GLU 290 HA 0.25 0.14 0.48 -0.75 4.29 4.40 1obbB1 GLU 290 HB2 0.19 0.04 0.09 -0.04 2.09 2.37 1obbB1 GLU 290 HB3 0.21 0.04 0.13 -0.04 1.99 2.34 1obbB1 GLU 290 HG2 0.17 0.04 -0.14 -0.04 2.34 2.37 1obbB1 GLU 290 HG3 0.16 0.06 0.03 -0.04 2.34 2.55 1obbB1 ILE 291 H 0.21 0.11 -0.07 -0.55 8.25 7.95 1obbB1 ILE 291 HA 0.23 0.08 0.36 -0.75 4.18 4.10 1obbB1 ILE 291 HB 0.27 0.14 0.13 -0.04 1.89 2.38 1obbB1 ILE 291 HG12 0.15 0.01 0.03 -0.04 1.49 1.65 1obbB1 ILE 291 HG13 0.17 -0.15 0.11 -0.04 1.21 1.30 1obbB1 ILE 291 HG23 0.32 0.02 -0.10 -0.04 0.93 1.12 1obbB1 ILE 291 HD13 0.11 0.05 0.03 -0.04 0.88 1.03 1obbB1 GLY 292 H 0.24 0.19 -0.17 -0.55 8.43 8.14 1obbB1 GLY 292 HA2 0.05 -0.01 0.40 -0.51 4.01 3.93 1obbB1 GLY 292 HA3 0.07 0.34 0.26 -0.51 4.01 4.18 1obbB1 TRP 293 H 0.37 0.52 -0.27 -0.55 7.97 8.04 1obbB1 TRP 293 HA 0.17 0.04 0.49 -0.75 4.62 4.56 1obbB1 TRP 293 HB2 0.07 0.16 0.13 -0.04 3.23 3.55 1obbB1 TRP 293 HB3 0.12 0.02 0.07 -0.04 3.23 3.40 1obbB1 TRP 293 HD1 0.14 0.01 -0.08 -0.04 7.22 7.25 1obbB1 TRP 293 HE1 0.19 -0.03 -0.06 -0.04 10.20 10.26 1obbB1 TRP 293 HE3 0.02 0.34 0.07 -0.04 7.59 7.98 1obbB1 TRP 293 HZ2 0.26 -0.01 -0.12 -0.04 7.44 7.53 1obbB1 TRP 293 HZ3 -0.01 -0.03 -0.03 -0.04 7.13 7.02 1obbB1 TRP 293 HH2 0.25 -0.03 -0.07 -0.04 7.19 7.30 1obbB1 LYS 294 H 0.28 0.52 -0.26 -0.55 8.42 8.41 1obbB1 LYS 294 HA 0.02 -0.03 0.44 -0.75 4.32 4.00 1obbB1 LYS 294 HB2 0.17 0.08 0.16 -0.04 1.87 2.24 1obbB1 LYS 294 HB3 0.20 0.13 0.19 -0.04 1.79 2.26 1obbB1 LYS 294 HG2 0.07 -0.05 -0.14 -0.04 1.46 1.29 1obbB1 LYS 294 HG3 0.07 -0.05 0.04 -0.04 1.46 1.48 1obbB1 LYS 294 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 1obbB1 LYS 294 HD3 0.12 -0.00 -0.01 -0.04 1.68 1.75 1obbB1 LYS 294 HE2 0.20 0.10 0.06 -0.04 2.99 3.31 1obbB1 LYS 294 HE3 0.15 -0.02 -0.05 -0.04 2.99 3.04 1obbB1 TRP 295 H 0.34 0.58 -0.16 -0.55 7.97 8.18 1obbB1 TRP 295 HA 0.00 -0.00 0.39 -0.75 4.62 4.26 1obbB1 TRP 295 HB2 0.03 0.06 0.15 -0.04 3.23 3.43 1obbB1 TRP 295 HB3 -0.10 0.21 0.22 -0.04 3.23 3.51 1obbB1 TRP 295 HD1 0.13 0.02 0.02 -0.04 7.22 7.35 1obbB1 TRP 295 HE1 0.00 0.05 0.02 -0.04 10.20 10.23 1obbB1 TRP 295 HE3 0.10 0.08 -0.22 -0.04 7.59 7.51 1obbB1 TRP 295 HZ2 -0.08 0.07 0.02 -0.04 7.44 7.41 1obbB1 TRP 295 HZ3 0.30 -0.03 -0.02 -0.04 7.13 7.34 1obbB1 TRP 295 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1obbB1 TYR 296 H 0.41 0.51 -0.19 -0.55 8.29 8.47 1obbB1 TYR 296 HA 0.02 -0.01 0.50 -0.75 4.56 4.32 1obbB1 TYR 296 HB2 0.43 -0.01 0.12 -0.04 3.06 3.56 1obbB1 TYR 296 HB3 -0.43 0.19 0.20 -0.04 2.98 2.90 1obbB1 TYR 296 HD2 -0.76 0.03 0.00 -0.04 7.15 6.38 1obbB1 TYR 296 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1obbB1 GLN 297 H -0.33 0.66 -0.02 -0.55 8.47 8.24 1obbB1 GLN 297 HA -0.64 -0.06 0.46 -0.75 4.36 3.37 1obbB1 GLN 297 HB2 -0.20 0.13 0.21 -0.04 2.15 2.25 1obbB1 GLN 297 HB3 -0.23 -0.09 0.04 -0.04 2.02 1.70 1obbB1 GLN 297 HG2 -0.33 -0.11 0.05 -0.04 2.40 1.97 1obbB1 GLN 297 HG3 -0.77 0.23 0.05 -0.04 2.39 1.86 1obbB1 GLN 297 HE21 0.24 0.00 -0.02 -0.04 6.97 7.16 1obbB1 GLN 297 HE22 0.27 -0.06 -0.01 -0.04 7.69 7.85 1obbB1 ASP 298 H -0.24 0.74 -0.14 -0.55 8.40 8.21 1obbB1 ASP 298 HA -0.21 -0.04 0.43 -0.75 4.63 4.05 1obbB1 ASP 298 HB2 -0.31 0.23 0.20 -0.04 2.71 2.79 1obbB1 ASP 298 HB3 -0.23 -0.06 0.04 -0.04 2.70 2.41 1obbB1 THR 299 H -0.52 0.46 -0.12 -0.55 8.28 7.55 1obbB1 THR 299 HA -0.37 0.02 0.40 -0.75 4.39 3.68 1obbB1 THR 299 HB -0.36 -0.05 0.09 -0.04 4.32 3.96 1obbB1 THR 299 HG23 -0.98 0.08 0.10 -0.04 1.22 0.39 1obbB1 LEU 300 H -0.53 0.49 -0.18 -0.55 8.37 7.60 1obbB1 LEU 300 HA -0.31 -0.02 0.43 -0.75 4.35 3.70 1obbB1 LEU 300 HB2 -0.52 0.14 0.19 -0.04 1.64 1.42 1obbB1 LEU 300 HB3 -0.39 -0.11 0.07 -0.04 1.64 1.17 1obbB1 LEU 300 HG -1.09 0.29 0.10 -0.04 1.64 0.91 1obbB1 LEU 300 HD13 -0.71 -0.03 0.02 -0.04 0.93 0.17 1obbB1 LEU 300 HD23 -0.34 -0.03 0.02 -0.04 0.89 0.50 1obbB1 GLY 301 H -0.29 0.61 -0.00 -0.55 8.43 8.20 1obbB1 GLY 301 HA2 -0.17 -0.04 0.51 -0.51 4.01 3.80 1obbB1 GLY 301 HA3 -0.17 0.07 0.35 -0.51 4.01 3.74 1obbB1 LYS 302 H -0.21 0.69 -0.10 -0.55 8.42 8.25 1obbB1 LYS 302 HA -0.13 -0.02 0.43 -0.75 4.32 3.85 1obbB1 LYS 302 HB2 -0.16 0.07 0.13 -0.04 1.87 1.87 1obbB1 LYS 302 HB3 -0.17 0.11 0.17 -0.04 1.79 1.85 1obbB1 LYS 302 HG2 -0.08 0.01 0.00 -0.04 1.46 1.35 1obbB1 LYS 302 HG3 -0.08 -0.02 -0.09 -0.04 1.46 1.23 1obbB1 LYS 302 HD2 -0.09 -0.05 0.14 -0.04 1.69 1.64 1obbB1 LYS 302 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1obbB1 LYS 302 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1obbB1 LYS 302 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1obbB1 VAL 303 H -0.18 0.61 -0.05 -0.55 8.24 8.07 1obbB1 VAL 303 HA -0.12 0.02 0.38 -0.75 4.13 3.66 1obbB1 VAL 303 HB -0.15 0.08 0.21 -0.04 2.12 2.22 1obbB1 VAL 303 HG13 -0.10 -0.04 -0.11 -0.04 0.97 0.68 1obbB1 VAL 303 HG23 -0.13 0.05 0.07 -0.04 0.95 0.90 1obbB1 THR 304 H -0.15 0.57 -0.07 -0.55 8.28 8.09 1obbB1 THR 304 HA -0.11 -0.01 0.52 -0.75 4.39 4.04 1obbB1 THR 304 HB -0.10 -0.07 0.09 -0.04 4.32 4.20 1obbB1 THR 304 HG23 -0.10 0.01 0.12 -0.04 1.22 1.21 1obbB1 GLU 305 H -0.15 0.61 -0.09 -0.55 8.60 8.43 1obbB1 GLU 305 HA -0.17 -0.04 0.40 -0.75 4.29 3.73 1obbB1 GLU 305 HB2 -0.14 -0.02 0.13 -0.04 2.09 2.02 1obbB1 GLU 305 HB3 -0.17 0.16 0.22 -0.04 1.99 2.16 1obbB1 GLU 305 HG2 -0.38 -0.01 -0.29 -0.04 2.34 1.61 1obbB1 GLU 305 HG3 -0.19 -0.05 0.02 -0.04 2.34 2.08 1obbB1 ILE 306 H -0.20 0.67 -0.04 -0.55 8.25 8.12 1obbB1 ILE 306 HA -0.47 -0.03 0.41 -0.75 4.18 3.34 1obbB1 ILE 306 HB -0.12 0.15 0.20 -0.04 1.89 2.08 1obbB1 ILE 306 HG12 -0.12 0.34 0.08 -0.04 1.49 1.74 1obbB1 ILE 306 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.07 1obbB1 ILE 306 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.70 1obbB1 ILE 306 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.82 1obbB1 THR 307 H -0.15 0.57 -0.08 -0.55 8.28 8.08 1obbB1 THR 307 HA -0.11 0.03 0.38 -0.75 4.39 3.93 1obbB1 THR 307 HB -0.09 -0.04 -0.00 -0.04 4.32 4.14 1obbB1 THR 307 HG23 -0.09 0.03 0.03 -0.04 1.22 1.15 1obbB1 LYS 308 H -0.18 0.48 -0.26 -0.55 8.42 7.90 1obbB1 LYS 308 HA -0.14 0.03 0.62 -0.75 4.32 4.07 1obbB1 LYS 308 HB2 -0.17 0.15 0.20 -0.04 1.87 2.01 1obbB1 LYS 308 HB3 -0.15 -0.04 0.00 -0.04 1.79 1.56 1obbB1 LYS 308 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.29 1obbB1 LYS 308 HG3 -0.11 0.03 0.00 -0.04 1.46 1.35 1obbB1 LYS 308 HD2 -0.10 0.04 -0.06 -0.04 1.69 1.53 1obbB1 LYS 308 HD3 -0.09 -0.00 -0.03 -0.04 1.68 1.52 1obbB1 LYS 308 HE2 -0.06 -0.08 -0.13 -0.04 2.99 2.69 1obbB1 LYS 308 HE3 -0.07 -0.03 -0.09 -0.04 2.99 2.76 1obbB1 LYS 309 H -0.33 0.65 0.05 -0.55 8.42 8.23 1obbB1 LYS 309 HA -0.49 0.00 0.39 -0.75 4.32 3.47 1obbB1 LYS 309 HB2 -0.58 0.13 0.21 -0.04 1.87 1.59 1obbB1 LYS 309 HB3 -0.49 -0.05 0.03 -0.04 1.79 1.23 1obbB1 LYS 309 HG2 -0.41 0.15 0.10 -0.04 1.46 1.26 1obbB1 LYS 309 HG3 -0.91 -0.05 -0.02 -0.04 1.46 0.44 1obbB1 LYS 309 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1obbB1 LYS 309 HD3 -0.21 -0.02 0.02 -0.04 1.68 1.43 1obbB1 LYS 309 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1obbB1 LYS 309 HE3 -0.15 -0.01 -0.00 -0.04 2.99 2.78 1obbB1 VAL 310 H -0.29 0.65 -0.06 -0.55 8.24 8.00 1obbB1 VAL 310 HA -0.13 0.02 0.39 -0.75 4.13 3.65 1obbB1 VAL 310 HB -0.07 0.05 0.06 -0.04 2.12 2.12 1obbB1 VAL 310 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.87 1obbB1 VAL 310 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 1obbB1 ALA 311 H -0.18 0.47 -0.26 -0.55 8.40 7.89 1obbB1 ALA 311 HA -0.06 0.03 0.38 -0.75 4.34 3.94 1obbB1 ALA 311 HB3 -0.09 0.03 0.18 -0.04 1.41 1.49 1obbB1 LYS 312 H -0.27 0.48 -0.34 -0.55 8.42 7.73 1obbB1 LYS 312 HA -0.07 -0.00 0.38 -0.75 4.32 3.87 1obbB1 LYS 312 HB2 -0.22 0.08 0.15 -0.04 1.87 1.84 1obbB1 LYS 312 HB3 -0.39 0.13 0.17 -0.04 1.79 1.65 1obbB1 LYS 312 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1obbB1 LYS 312 HG3 -0.06 -0.05 0.02 -0.04 1.46 1.33 1obbB1 LYS 312 HD2 0.07 0.01 -0.07 -0.04 1.69 1.66 1obbB1 LYS 312 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1obbB1 LYS 312 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 1obbB1 LYS 312 HE3 -0.24 0.08 0.05 -0.04 2.99 2.85 1obbB1 PHE 313 H -0.43 0.47 -0.03 -0.55 8.34 7.79 1obbB1 PHE 313 HA 0.01 -0.01 0.34 -0.75 4.62 4.20 1obbB1 PHE 313 HB2 0.02 0.12 0.08 -0.04 3.15 3.32 1obbB1 PHE 313 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 1obbB1 PHE 313 HD2 0.04 -0.03 -0.03 -0.04 7.28 7.22 1obbB1 PHE 313 HE2 0.18 -0.04 -0.03 -0.04 7.38 7.45 1obbB1 PHE 313 HZ 0.26 -0.09 -0.02 -0.04 7.32 7.43 1obbB1 ILE 314 H 0.08 0.51 -0.36 -0.55 8.25 7.93 1obbB1 ILE 314 HA 0.07 0.06 0.29 -0.75 4.18 3.84 1obbB1 ILE 314 HB 0.01 0.18 0.10 -0.04 1.89 2.14 1obbB1 ILE 314 HG12 0.05 -0.03 -0.03 -0.04 1.49 1.44 1obbB1 ILE 314 HG13 0.07 0.16 0.01 -0.04 1.21 1.41 1obbB1 ILE 314 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1obbB1 ILE 314 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.67 1obbB1 LYS 315 H 0.02 0.39 -0.22 -0.55 8.42 8.06 1obbB1 LYS 315 HA 0.02 0.06 0.50 -0.75 4.32 4.15 1obbB1 LYS 315 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 1obbB1 LYS 315 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 1obbB1 LYS 315 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 1obbB1 LYS 315 HG3 -0.01 0.20 0.06 -0.04 1.46 1.67 1obbB1 LYS 315 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1obbB1 LYS 315 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.59 1obbB1 LYS 315 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1obbB1 LYS 315 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1obbB1 GLU 316 H 0.07 0.46 -0.12 -0.55 8.60 8.46 1obbB1 GLU 316 HA 0.04 0.01 0.47 -0.75 4.29 4.06 1obbB1 GLU 316 HB2 0.12 0.07 0.08 -0.04 2.09 2.32 1obbB1 GLU 316 HB3 0.06 -0.07 0.09 -0.04 1.99 2.03 1obbB1 GLU 316 HG2 0.05 -0.06 -0.00 -0.04 2.34 2.29 1obbB1 GLU 316 HG3 0.07 0.20 -0.01 -0.04 2.34 2.56 1obbB1 ASN 317 H 0.05 0.32 -0.60 -0.55 8.53 7.76 1obbB1 ASN 317 HA 0.02 0.07 0.77 -0.75 4.76 4.87 1obbB1 ASN 317 HB2 0.04 0.11 0.09 -0.04 2.88 3.08 1obbB1 ASN 317 HB3 0.02 -0.14 0.12 -0.04 2.79 2.74 1obbB1 ASN 317 HD21 0.01 -0.08 -0.12 -0.04 7.03 6.80 1obbB1 ASN 317 HD22 0.08 0.19 -0.04 -0.04 7.74 7.93 1obbB1 PRO 318 HA 0.02 0.17 0.41 -0.51 4.44 4.53 1obbB1 PRO 318 HB2 0.01 -0.06 0.02 -0.04 2.28 2.20 1obbB1 PRO 318 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1obbB1 PRO 318 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 1obbB1 PRO 318 HG3 0.02 0.22 0.11 -0.04 2.03 2.33 1obbB1 PRO 318 HD2 0.01 -0.01 0.01 -0.04 3.68 3.66 1obbB1 PRO 318 HD3 0.02 0.19 -0.76 -0.04 3.65 3.06 1obbB1 SER 319 H 0.01 0.05 -0.22 -0.55 8.46 7.75 1obbB1 SER 319 HA 0.00 0.18 0.65 -0.75 4.49 4.57 1obbB1 SER 319 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1obbB1 SER 319 HB3 0.00 -0.03 0.03 -0.04 3.93 3.90 1obbB1 VAL 320 H 0.01 0.32 -0.22 -0.55 8.24 7.80 1obbB1 VAL 320 HA -0.00 0.01 0.54 -0.75 4.13 3.92 1obbB1 VAL 320 HB 0.01 0.18 0.03 -0.04 2.12 2.30 1obbB1 VAL 320 HG13 -0.00 0.05 -0.26 -0.04 0.97 0.72 1obbB1 VAL 320 HG23 -0.00 -0.04 -0.05 -0.04 0.95 0.82 1obbB1 ARG 321 H -0.00 0.05 0.12 -0.55 8.46 8.07 1obbB1 ARG 321 HA -0.00 0.24 0.56 -0.75 4.34 4.38 1obbB1 ARG 321 HB2 -0.01 -0.10 0.07 -0.04 1.90 1.82 1obbB1 ARG 321 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.81 1obbB1 ARG 321 HG2 -0.01 0.12 -0.01 -0.04 1.67 1.73 1obbB1 ARG 321 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.68 1obbB1 ARG 321 HD2 -0.03 0.08 0.04 -0.04 3.22 3.28 1obbB1 ARG 321 HD3 -0.02 0.04 0.02 -0.04 3.22 3.22 1obbB1 LEU 322 H -0.00 0.26 0.16 -0.55 8.37 8.24 1obbB1 LEU 322 HA 0.04 0.11 0.37 -0.75 4.35 4.11 1obbB1 LEU 322 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 1obbB1 LEU 322 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 1obbB1 LEU 322 HG 0.07 -0.02 -0.17 -0.04 1.64 1.48 1obbB1 LEU 322 HD13 0.06 -0.01 0.01 -0.04 0.93 0.96 1obbB1 LEU 322 HD23 0.15 0.02 -0.06 -0.04 0.89 0.96 1obbB1 SER 323 H -0.00 0.15 -0.12 -0.55 8.46 7.94 1obbB1 SER 323 HA 0.02 0.09 0.35 -0.75 4.49 4.20 1obbB1 SER 323 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1obbB1 SER 323 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 1obbB1 ASP 324 H 0.00 0.37 -0.74 -0.55 8.40 7.49 1obbB1 ASP 324 HA -0.01 0.18 0.90 -0.75 4.63 4.95 1obbB1 ASP 324 HB2 -0.01 0.03 0.02 -0.04 2.71 2.72 1obbB1 ASP 324 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 1obbB1 LEU 325 H 0.01 0.48 -0.13 -0.55 8.37 8.19 1obbB1 LEU 325 HA -0.00 0.07 0.27 -0.75 4.35 3.93 1obbB1 LEU 325 HB2 0.04 0.26 0.18 -0.04 1.64 2.07 1obbB1 LEU 325 HB3 0.03 -0.07 -0.10 -0.04 1.64 1.45 1obbB1 LEU 325 HG 0.05 0.12 -0.12 -0.04 1.64 1.64 1obbB1 LEU 325 HD13 0.15 -0.02 -0.11 -0.04 0.93 0.91 1obbB1 LEU 325 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 1obbB1 GLY 326 H -0.01 0.19 -0.28 -0.55 8.43 7.78 1obbB1 GLY 326 HA2 -0.08 0.03 0.38 -0.51 4.01 3.83 1obbB1 GLY 326 HA3 -0.04 0.06 0.25 -0.51 4.01 3.78 1obbB1 SER 327 H -0.03 0.30 -0.39 -0.55 8.46 7.80 1obbB1 SER 327 HA -0.03 -0.01 0.29 -0.75 4.49 3.98 1obbB1 SER 327 HB2 -0.02 0.20 0.07 -0.04 3.95 4.16 1obbB1 SER 327 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.89 1obbB1 VAL 328 H -0.05 0.45 -0.49 -0.55 8.24 7.60 1obbB1 VAL 328 HA -0.04 0.14 0.87 -0.75 4.13 4.36 1obbB1 VAL 328 HB -0.04 0.11 0.03 -0.04 2.12 2.17 1obbB1 VAL 328 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.93 1obbB1 VAL 328 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.80 1obbB1 LEU 329 H -0.10 0.44 -0.07 -0.55 8.37 8.10 1obbB1 LEU 329 HA -0.14 0.11 0.62 -0.75 4.35 4.18 1obbB1 LEU 329 HB2 -0.17 0.08 0.08 -0.04 1.64 1.60 1obbB1 LEU 329 HB3 -0.26 -0.13 0.15 -0.04 1.64 1.36 1obbB1 LEU 329 HG -0.20 0.32 -0.01 -0.04 1.64 1.72 1obbB1 LEU 329 HD13 -0.41 -0.07 -0.24 -0.04 0.93 0.17 1obbB1 LEU 329 HD23 -0.47 -0.01 -0.11 -0.04 0.89 0.26 1obbB1 GLY 330 H -0.06 0.15 -0.66 -0.55 8.43 7.30 1obbB1 GLY 330 HA2 -0.04 0.09 0.21 -0.51 4.01 3.76 1obbB1 GLY 330 HA3 -0.05 -0.04 0.28 -0.51 4.01 3.70 1obbB1 LYS 331 H -0.04 0.13 0.13 -0.55 8.42 8.08 1obbB1 LYS 331 HA -0.04 0.07 0.30 -0.75 4.32 3.90 1obbB1 LYS 331 HB2 -0.03 -0.01 0.17 -0.04 1.87 1.96 1obbB1 LYS 331 HB3 -0.03 0.01 0.15 -0.04 1.79 1.88 1obbB1 LYS 331 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1obbB1 LYS 331 HG3 -0.03 -0.01 -0.23 -0.04 1.46 1.15 1obbB1 LYS 331 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1obbB1 LYS 331 HD3 -0.02 0.02 0.03 -0.04 1.68 1.66 1obbB1 LYS 331 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1obbB1 LYS 331 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1obbB1 ASP 332 H -0.07 0.49 -0.70 -0.55 8.40 7.57 1obbB1 ASP 332 HA -0.07 0.05 0.73 -0.75 4.63 4.58 1obbB1 ASP 332 HB2 -0.07 0.04 0.09 -0.04 2.71 2.73 1obbB1 ASP 332 HB3 -0.12 0.14 0.25 -0.04 2.70 2.93 1obbB1 LEU 333 H -0.08 0.36 0.20 -0.55 8.37 8.31 1obbB1 LEU 333 HA -0.10 0.12 0.37 -0.75 4.35 3.99 1obbB1 LEU 333 HB2 -0.07 -0.00 0.17 -0.04 1.64 1.69 1obbB1 LEU 333 HB3 -0.08 0.00 -0.02 -0.04 1.64 1.50 1obbB1 LEU 333 HG -0.05 0.01 0.01 -0.04 1.64 1.56 1obbB1 LEU 333 HD13 -0.05 0.05 -0.06 -0.04 0.93 0.83 1obbB1 LEU 333 HD23 -0.04 0.01 0.02 -0.04 0.89 0.83 1obbB1 SER 334 H -0.15 0.13 -0.11 -0.55 8.46 7.78 1obbB1 SER 334 HA -0.35 0.09 0.37 -0.75 4.49 3.84 1obbB1 SER 334 HB2 -0.38 0.04 0.04 -0.04 3.95 3.61 1obbB1 SER 334 HB3 -0.16 0.03 0.10 -0.04 3.93 3.85 1obbB1 GLU 335 H -0.22 0.18 -0.26 -0.55 8.60 7.75 1obbB1 GLU 335 HA -0.05 0.04 0.45 -0.75 4.29 3.98 1obbB1 GLU 335 HB2 -0.23 0.21 0.11 -0.04 2.09 2.13 1obbB1 GLU 335 HB3 -0.54 0.02 0.02 -0.04 1.99 1.45 1obbB1 GLU 335 HG2 0.30 -0.02 -0.01 -0.04 2.34 2.57 1obbB1 GLU 335 HG3 -0.04 -0.09 0.04 -0.04 2.34 2.21 1obbB1 LYS 336 H -0.16 0.43 -0.14 -0.55 8.42 8.00 1obbB1 LYS 336 HA -0.07 0.01 0.48 -0.75 4.32 3.99 1obbB1 LYS 336 HB2 -0.09 0.11 0.07 -0.04 1.87 1.92 1obbB1 LYS 336 HB3 -0.09 0.05 0.15 -0.04 1.79 1.85 1obbB1 LYS 336 HG2 -0.04 -0.02 -0.23 -0.04 1.46 1.13 1obbB1 LYS 336 HG3 -0.04 -0.10 0.04 -0.04 1.46 1.32 1obbB1 LYS 336 HD2 -0.05 0.05 -0.09 -0.04 1.69 1.56 1obbB1 LYS 336 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.52 1obbB1 LYS 336 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1obbB1 LYS 336 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1obbB1 GLN 337 H -0.19 0.69 -0.17 -0.55 8.47 8.26 1obbB1 GLN 337 HA -0.04 0.02 0.39 -0.75 4.36 3.98 1obbB1 GLN 337 HB2 -0.17 0.17 0.12 -0.04 2.15 2.22 1obbB1 GLN 337 HB3 -0.19 0.02 -0.01 -0.04 2.02 1.81 1obbB1 GLN 337 HG2 -0.05 0.00 0.00 -0.04 2.40 2.31 1obbB1 GLN 337 HG3 -0.07 -0.02 -0.02 -0.04 2.39 2.24 1obbB1 GLN 337 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1obbB1 GLN 337 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1obbB1 PHE 338 H -0.18 0.42 -0.20 -0.55 8.34 7.83 1obbB1 PHE 338 HA 0.02 -0.00 0.43 -0.75 4.62 4.32 1obbB1 PHE 338 HB2 0.24 0.18 0.15 -0.04 3.15 3.68 1obbB1 PHE 338 HB3 0.10 -0.03 0.03 -0.04 3.06 3.11 1obbB1 PHE 338 HD2 0.20 -0.02 0.01 -0.04 7.28 7.43 1obbB1 PHE 338 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.32 1obbB1 PHE 338 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 1obbB1 VAL 339 H 0.20 0.47 -0.19 -0.55 8.24 8.16 1obbB1 VAL 339 HA 0.14 0.00 0.39 -0.75 4.13 3.91 1obbB1 VAL 339 HB 0.06 0.14 0.15 -0.04 2.12 2.43 1obbB1 VAL 339 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 1obbB1 VAL 339 HG23 0.18 0.01 0.00 -0.04 0.95 1.10 1obbB1 LEU 340 H 0.05 0.47 -0.18 -0.55 8.37 8.16 1obbB1 LEU 340 HA 0.03 0.02 0.37 -0.75 4.35 4.02 1obbB1 LEU 340 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 1obbB1 LEU 340 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1obbB1 LEU 340 HG 0.00 0.15 0.03 -0.04 1.64 1.79 1obbB1 LEU 340 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1obbB1 LEU 340 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1obbB1 GLU 341 H 0.07 0.60 -0.23 -0.55 8.60 8.50 1obbB1 GLU 341 HA 0.02 -0.01 0.39 -0.75 4.29 3.93 1obbB1 GLU 341 HB2 0.12 0.17 0.24 -0.04 2.09 2.57 1obbB1 GLU 341 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 1obbB1 GLU 341 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 1obbB1 GLU 341 HG3 0.00 -0.04 0.04 -0.04 2.34 2.31 1obbB1 VAL 342 H 0.05 0.56 -0.15 -0.55 8.24 8.15 1obbB1 VAL 342 HA -0.03 -0.03 0.42 -0.75 4.13 3.74 1obbB1 VAL 342 HB 0.03 0.17 0.14 -0.04 2.12 2.42 1obbB1 VAL 342 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1obbB1 VAL 342 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.84 1obbB1 GLU 343 H 0.02 0.55 -0.12 -0.55 8.60 8.51 1obbB1 GLU 343 HA 0.02 -0.00 0.36 -0.75 4.29 3.91 1obbB1 GLU 343 HB2 0.03 0.10 0.11 -0.04 2.09 2.28 1obbB1 GLU 343 HB3 0.05 -0.00 -0.00 -0.04 1.99 1.99 1obbB1 GLU 343 HG2 0.05 -0.00 0.01 -0.04 2.34 2.36 1obbB1 GLU 343 HG3 0.04 -0.03 -0.10 -0.04 2.34 2.22 1obbB1 LYS 344 H -0.00 0.50 -0.35 -0.55 8.42 8.01 1obbB1 LYS 344 HA -0.01 0.11 0.24 -0.75 4.32 3.90 1obbB1 LYS 344 HB2 -0.00 0.13 0.11 -0.04 1.87 2.06 1obbB1 LYS 344 HB3 -0.02 0.12 0.07 -0.04 1.79 1.92 1obbB1 LYS 344 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.30 1obbB1 LYS 344 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 1obbB1 LYS 344 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1obbB1 LYS 344 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 1obbB1 LYS 344 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1obbB1 LYS 344 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.97 1obbB1 ILE 345 H -0.05 0.35 -0.33 -0.55 8.25 7.68 1obbB1 ILE 345 HA -0.07 -0.00 0.41 -0.75 4.18 3.76 1obbB1 ILE 345 HB -0.08 0.17 0.15 -0.04 1.89 2.10 1obbB1 ILE 345 HG12 -0.07 -0.09 0.01 -0.04 1.49 1.30 1obbB1 ILE 345 HG13 -0.05 0.15 0.03 -0.04 1.21 1.30 1obbB1 ILE 345 HG23 -0.10 -0.04 -0.16 -0.04 0.93 0.59 1obbB1 ILE 345 HD13 -0.07 -0.05 -0.04 -0.04 0.88 0.68 1obbB1 LEU 346 H -0.10 0.37 -0.17 -0.55 8.37 7.93 1obbB1 LEU 346 HA -0.23 0.00 0.34 -0.75 4.35 3.71 1obbB1 LEU 346 HB2 -0.15 0.09 0.13 -0.04 1.64 1.67 1obbB1 LEU 346 HB3 -0.58 -0.02 -0.02 -0.04 1.64 0.99 1obbB1 LEU 346 HG -0.23 -0.07 -0.02 -0.04 1.64 1.28 1obbB1 LEU 346 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1obbB1 LEU 346 HD23 -0.82 0.03 0.01 -0.04 0.89 0.07 1obbB1 ASP 347 H -0.05 0.57 -0.24 -0.55 8.40 8.13 1obbB1 ASP 347 HA -0.03 0.15 0.81 -0.75 4.63 4.81 1obbB1 ASP 347 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1obbB1 ASP 347 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 1obbB1 PRO 348 HA -0.02 -0.00 0.47 -0.51 4.44 4.38 1obbB1 PRO 348 HB2 -0.04 -0.09 0.06 -0.04 2.28 2.17 1obbB1 PRO 348 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1obbB1 PRO 348 HG2 -0.04 0.14 -0.04 -0.04 2.03 2.04 1obbB1 PRO 348 HG3 -0.07 -0.10 0.03 -0.04 2.03 1.85 1obbB1 PRO 348 HD2 -0.05 0.07 -0.01 -0.04 3.68 3.64 1obbB1 PRO 348 HD3 -0.07 0.31 -0.24 -0.04 3.65 3.62 1obbB1 GLU 349 H -0.01 0.06 0.16 -0.55 8.60 8.26 1obbB1 GLU 349 HA -0.00 0.11 0.32 -0.75 4.29 3.97 1obbB1 GLU 349 HB2 0.00 0.00 0.07 -0.04 2.09 2.13 1obbB1 GLU 349 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.08 1obbB1 GLU 349 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.32 1obbB1 GLU 349 HG3 0.00 0.04 -0.17 -0.04 2.34 2.16 1obbB1 ARG 350 H -0.01 0.08 -0.30 -0.55 8.46 7.67 1obbB1 ARG 350 HA 0.01 0.14 0.75 -0.75 4.34 4.47 1obbB1 ARG 350 HB2 0.02 0.04 -0.02 -0.04 1.90 1.89 1obbB1 ARG 350 HB3 0.01 0.00 -0.05 -0.04 1.80 1.73 1obbB1 ARG 350 HG2 -0.00 -0.04 -0.05 -0.04 1.67 1.53 1obbB1 ARG 350 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 1obbB1 ARG 350 HD2 -0.02 -0.06 -0.07 -0.04 3.22 3.03 1obbB1 ARG 350 HD3 -0.01 0.18 -0.16 -0.04 3.22 3.20 1obbB1 LYS 351 H 0.01 0.08 0.06 -0.55 8.42 8.02 1obbB1 LYS 351 HA -0.02 0.11 0.34 -0.75 4.32 4.00 1obbB1 LYS 351 HB2 0.04 -0.01 0.06 -0.04 1.87 1.91 1obbB1 LYS 351 HB3 0.01 -0.10 0.00 -0.04 1.79 1.66 1obbB1 LYS 351 HG2 0.00 0.04 0.03 -0.04 1.46 1.50 1obbB1 LYS 351 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1obbB1 LYS 351 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1obbB1 LYS 351 HD3 0.02 -0.04 0.04 -0.04 1.68 1.67 1obbB1 LYS 351 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 1obbB1 LYS 351 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1obbB1 SER 352 H -0.06 0.16 0.18 -0.55 8.46 8.19 1obbB1 SER 352 HA -0.16 0.14 0.45 -0.75 4.49 4.17 1obbB1 SER 352 HB2 -0.17 -0.03 0.10 -0.04 3.95 3.81 1obbB1 SER 352 HB3 -0.11 0.17 0.17 -0.04 3.93 4.12 1obbB1 GLY 353 H -0.05 0.09 -0.08 -0.55 8.43 7.84 1obbB1 GLY 353 HA2 0.05 0.05 0.22 -0.51 4.01 3.82 1obbB1 GLY 353 HA3 -0.18 0.15 0.53 -0.51 4.01 4.00 1obbB1 GLU 354 H -0.10 -0.00 -0.32 -0.55 8.60 7.63 1obbB1 GLU 354 HA 0.01 0.02 0.31 -0.75 4.29 3.88 1obbB1 GLU 354 HB2 -0.01 -0.08 -0.00 -0.04 2.09 1.96 1obbB1 GLU 354 HB3 -0.09 0.05 0.02 -0.04 1.99 1.93 1obbB1 GLU 354 HG2 -0.16 0.08 -0.12 -0.04 2.34 2.10 1obbB1 GLU 354 HG3 -0.09 -0.04 0.02 -0.04 2.34 2.19 1obbB1 GLN 355 H -0.14 0.08 0.15 -0.55 8.47 8.01 1obbB1 GLN 355 HA -0.09 0.27 0.69 -0.75 4.36 4.48 1obbB1 GLN 355 HB2 -1.01 -0.05 0.02 -0.04 2.15 1.07 1obbB1 GLN 355 HB3 -0.34 0.02 0.06 -0.04 2.02 1.72 1obbB1 GLN 355 HG2 0.05 0.12 -0.01 -0.04 2.40 2.52 1obbB1 GLN 355 HG3 0.08 0.01 0.07 -0.04 2.39 2.51 1obbB1 GLN 355 HE21 0.25 0.26 0.20 -0.04 6.97 7.64 1obbB1 GLN 355 HE22 0.34 -0.06 0.09 -0.04 7.69 8.02 1obbB1 HIS 356 H -0.20 0.03 -0.14 -0.55 8.41 7.55 1obbB1 HIS 356 HA -0.30 0.10 0.31 -0.75 4.63 3.99 1obbB1 HIS 356 HB2 -0.14 -0.03 0.01 -0.04 3.26 3.06 1obbB1 HIS 356 HB3 -0.04 0.08 -0.09 -0.04 3.20 3.10 1obbB1 HIS 356 HD2 -0.01 -0.06 -0.01 -0.04 6.97 6.84 1obbB1 HIS 356 HE1 0.19 0.02 -0.33 -0.04 7.75 7.59 1obbB1 ILE 357 H -0.03 0.08 -0.20 -0.55 8.25 7.55 1obbB1 ILE 357 HA -0.09 0.09 0.36 -0.75 4.18 3.78 1obbB1 ILE 357 HB -0.04 0.06 -0.04 -0.04 1.89 1.82 1obbB1 ILE 357 HG12 -0.07 -0.14 -0.01 -0.04 1.49 1.23 1obbB1 ILE 357 HG13 -0.06 0.13 -0.00 -0.04 1.21 1.24 1obbB1 ILE 357 HG23 -0.05 0.02 -0.25 -0.04 0.93 0.61 1obbB1 ILE 357 HD13 -0.06 0.00 -0.15 -0.04 0.88 0.64 1obbB1 PRO 358 HA 0.05 0.07 0.31 -0.51 4.44 4.36 1obbB1 PRO 358 HB2 0.31 0.06 -0.04 -0.04 2.28 2.57 1obbB1 PRO 358 HB3 0.07 0.06 -0.01 -0.04 2.02 2.09 1obbB1 PRO 358 HG2 -0.01 0.13 0.00 -0.04 2.03 2.11 1obbB1 PRO 358 HG3 -0.00 0.04 -0.03 -0.04 2.03 2.00 1obbB1 PRO 358 HD2 -0.03 -0.08 -0.50 -0.04 3.68 3.02 1obbB1 PRO 358 HD3 -0.03 0.03 -0.05 -0.04 3.65 3.55 1obbB1 PHE 359 H 0.08 0.51 -0.41 -0.55 8.34 7.97 1obbB1 PHE 359 HA -0.68 0.02 0.29 -0.75 4.62 3.48 1obbB1 PHE 359 HB2 -0.62 0.03 0.02 -0.04 3.15 2.54 1obbB1 PHE 359 HB3 -0.37 0.13 0.08 -0.04 3.06 2.86 1obbB1 PHE 359 HD2 -0.65 0.00 -0.16 -0.04 7.28 6.43 1obbB1 PHE 359 HE2 -0.62 0.01 -0.15 -0.04 7.38 6.57 1obbB1 PHE 359 HZ -1.09 0.02 -0.13 -0.04 7.32 6.08 1obbB1 ILE 360 H -0.19 0.47 -0.14 -0.55 8.25 7.83 1obbB1 ILE 360 HA -0.77 0.03 0.38 -0.75 4.18 3.07 1obbB1 ILE 360 HB -0.33 0.09 0.10 -0.04 1.89 1.71 1obbB1 ILE 360 HG12 -1.75 -0.02 -0.04 -0.04 1.49 -0.36 1obbB1 ILE 360 HG13 -0.36 0.20 0.05 -0.04 1.21 1.05 1obbB1 ILE 360 HG23 -0.64 0.00 -0.13 -0.04 0.93 0.12 1obbB1 ILE 360 HD13 -0.29 -0.04 -0.13 -0.04 0.88 0.38 1obbB1 ASP 361 H -0.15 0.58 -0.18 -0.55 8.40 8.11 1obbB1 ASP 361 HA -0.09 0.03 0.28 -0.75 4.63 4.10 1obbB1 ASP 361 HB2 -0.05 0.02 0.01 -0.04 2.71 2.64 1obbB1 ASP 361 HB3 -0.02 0.11 0.06 -0.04 2.70 2.81 1obbB1 ALA 362 H -0.11 0.69 -0.25 -0.55 8.40 8.19 1obbB1 ALA 362 HA -0.03 -0.05 0.11 -0.75 4.34 3.61 1obbB1 ALA 362 HB3 -0.09 0.05 -0.11 -0.04 1.41 1.22 1obbB1 LEU 363 H -0.43 0.56 -0.22 -0.55 8.37 7.73 1obbB1 LEU 363 HA -0.20 0.15 0.20 -0.75 4.35 3.75 1obbB1 LEU 363 HB2 -0.34 0.04 0.11 -0.04 1.64 1.41 1obbB1 LEU 363 HB3 -0.15 0.00 -0.04 -0.04 1.64 1.41 1obbB1 LEU 363 HG -1.20 0.06 -0.03 -0.04 1.64 0.42 1obbB1 LEU 363 HD13 -1.42 -0.03 -0.10 -0.04 0.93 -0.65 1obbB1 LEU 363 HD23 -0.38 0.03 -0.03 -0.04 0.89 0.47 1obbB1 LEU 364 H -0.11 0.59 -0.07 -0.55 8.37 8.23 1obbB1 LEU 364 HA 0.02 0.10 0.59 -0.75 4.35 4.31 1obbB1 LEU 364 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 1obbB1 LEU 364 HB3 0.03 -0.00 0.01 -0.04 1.64 1.63 1obbB1 LEU 364 HG 0.12 0.02 0.03 -0.04 1.64 1.77 1obbB1 LEU 364 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.97 1obbB1 LEU 364 HD23 0.14 -0.00 -0.02 -0.04 0.89 0.97 1obbB1 ASN 365 H -0.05 0.59 -0.03 -0.55 8.53 8.50 1obbB1 ASN 365 HA -0.01 0.22 0.92 -0.75 4.76 5.13 1obbB1 ASN 365 HB2 -0.02 0.03 0.07 -0.04 2.88 2.92 1obbB1 ASN 365 HB3 -0.01 -0.07 0.14 -0.04 2.79 2.82 1obbB1 ASN 365 HD21 -0.02 0.38 -0.14 -0.04 7.03 7.22 1obbB1 ASN 365 HD22 -0.03 -0.12 -0.05 -0.04 7.74 7.50 1obbB1 ASP 366 H -0.03 0.34 -0.35 -0.55 8.40 7.80 1obbB1 ASP 366 HA -0.01 0.03 0.34 -0.75 4.63 4.24 1obbB1 ASP 366 HB2 0.00 0.04 -0.19 -0.04 2.71 2.52 1obbB1 ASP 366 HB3 0.00 0.16 0.14 -0.04 2.70 2.96 1obbB1 ASN 367 H -0.01 0.25 -0.40 -0.55 8.53 7.82 1obbB1 ASN 367 HA 0.01 0.09 0.64 -0.75 4.76 4.74 1obbB1 ASN 367 HB2 0.00 -0.03 -0.09 -0.04 2.88 2.71 1obbB1 ASN 367 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1obbB1 ASN 367 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1obbB1 ASN 367 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.57 1obbB1 LYS 368 H 0.02 0.30 -0.08 -0.55 8.42 8.11 1obbB1 LYS 368 HA 0.09 0.20 0.49 -0.75 4.32 4.35 1obbB1 LYS 368 HB2 0.07 -0.01 0.00 -0.04 1.87 1.89 1obbB1 LYS 368 HB3 0.05 -0.09 0.12 -0.04 1.79 1.83 1obbB1 LYS 368 HG2 0.02 0.03 0.16 -0.04 1.46 1.63 1obbB1 LYS 368 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.37 1obbB1 LYS 368 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1obbB1 LYS 368 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1obbB1 LYS 368 HE2 0.03 -0.05 0.07 -0.04 2.99 3.00 1obbB1 LYS 368 HE3 0.02 0.15 0.12 -0.04 2.99 3.24 1obbB1 ALA 369 H 0.25 0.43 0.35 -0.55 8.40 8.88 1obbB1 ALA 369 HA -0.01 0.08 0.61 -0.75 4.34 4.27 1obbB1 ALA 369 HB3 -0.16 0.02 -0.06 -0.04 1.41 1.17 1obbB1 ARG 370 H -0.14 0.15 0.18 -0.55 8.46 8.09 1obbB1 ARG 370 HA 0.07 0.24 0.76 -0.75 4.34 4.65 1obbB1 ARG 370 HB2 -0.08 -0.01 0.07 -0.04 1.90 1.84 1obbB1 ARG 370 HB3 -0.12 -0.03 0.12 -0.04 1.80 1.73 1obbB1 ARG 370 HG2 -0.11 0.02 -0.16 -0.04 1.67 1.38 1obbB1 ARG 370 HG3 -0.09 0.01 -0.03 -0.04 1.67 1.52 1obbB1 ARG 370 HD2 -0.25 0.01 -0.01 -0.04 3.22 2.93 1obbB1 ARG 370 HD3 -0.36 -0.04 -0.05 -0.04 3.22 2.72 1obbB1 PHE 371 H 0.25 0.75 0.43 -0.55 8.34 9.21 1obbB1 PHE 371 HA 0.07 0.15 0.85 -0.75 4.62 4.93 1obbB1 PHE 371 HB2 0.16 0.05 -0.06 -0.04 3.15 3.26 1obbB1 PHE 371 HB3 0.27 -0.04 -0.10 -0.04 3.06 3.15 1obbB1 PHE 371 HD2 0.00 0.04 -0.12 -0.04 7.28 7.16 1obbB1 PHE 371 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.20 1obbB1 PHE 371 HZ -0.02 0.11 -0.48 -0.04 7.32 6.89 1obbB1 VAL 372 H 0.14 0.21 0.07 -0.55 8.24 8.11 1obbB1 VAL 372 HA 0.01 0.24 0.75 -0.75 4.13 4.38 1obbB1 VAL 372 HB -0.55 -0.08 0.13 -0.04 2.12 1.57 1obbB1 VAL 372 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.61 1obbB1 VAL 372 HG23 -0.16 0.00 -0.17 -0.04 0.95 0.58 1obbB1 VAL 373 H 0.01 0.63 0.17 -0.55 8.24 8.50 1obbB1 VAL 373 HA -0.26 0.22 1.05 -0.75 4.13 4.39 1obbB1 VAL 373 HB -0.34 0.04 -0.08 -0.04 2.12 1.71 1obbB1 VAL 373 HG13 -0.11 -0.02 -0.27 -0.04 0.97 0.54 1obbB1 VAL 373 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 1obbB1 ASN 374 H -0.33 0.46 0.31 -0.55 8.53 8.43 1obbB1 ASN 374 HA -0.05 0.45 0.95 -0.75 4.76 5.35 1obbB1 ASN 374 HB2 -0.14 -0.12 0.27 -0.04 2.88 2.86 1obbB1 ASN 374 HB3 -0.02 0.03 -0.07 -0.04 2.79 2.69 1obbB1 ASN 374 HD21 0.01 -0.14 -0.23 -0.04 7.03 6.62 1obbB1 ASN 374 HD22 -0.09 0.28 -0.25 -0.04 7.74 7.64 1obbB1 ILE 375 H -0.01 0.62 0.30 -0.55 8.25 8.61 1obbB1 ILE 375 HA 0.00 0.21 0.86 -0.75 4.18 4.50 1obbB1 ILE 375 HB 0.03 0.13 0.07 -0.04 1.89 2.08 1obbB1 ILE 375 HG12 -0.00 -0.06 -0.10 -0.04 1.49 1.28 1obbB1 ILE 375 HG13 0.02 0.08 -0.25 -0.04 1.21 1.02 1obbB1 ILE 375 HG23 -0.00 -0.03 -0.22 -0.04 0.93 0.64 1obbB1 ILE 375 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.75 1obbB1 PRO 376 HA 0.05 -0.00 0.27 -0.51 4.44 4.25 1obbB1 PRO 376 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 1obbB1 PRO 376 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1obbB1 PRO 376 HG2 0.01 0.10 0.10 -0.04 2.03 2.19 1obbB1 PRO 376 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1obbB1 PRO 376 HD2 0.03 0.12 0.23 -0.04 3.68 4.02 1obbB1 PRO 376 HD3 0.02 0.16 0.25 -0.04 3.65 4.04 1obbB1 ASN 377 H 0.06 0.58 0.26 -0.55 8.53 8.89 1obbB1 ASN 377 HA 0.04 0.02 0.45 -0.75 4.76 4.52 1obbB1 ASN 377 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 1obbB1 ASN 377 HB3 0.05 0.03 0.14 -0.04 2.79 2.98 1obbB1 ASN 377 HD21 0.06 0.39 -0.02 -0.04 7.03 7.41 1obbB1 ASN 377 HD22 0.06 0.22 -0.27 -0.04 7.74 7.70 1obbB1 LYS 378 H 0.04 0.44 0.16 -0.55 8.42 8.51 1obbB1 LYS 378 HA 0.03 -0.10 0.39 -0.75 4.32 3.88 1obbB1 LYS 378 HB2 0.03 0.19 -0.23 -0.04 1.87 1.82 1obbB1 LYS 378 HB3 0.03 -0.03 0.19 -0.04 1.79 1.94 1obbB1 LYS 378 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 1obbB1 LYS 378 HG3 0.03 0.05 -0.13 -0.04 1.46 1.37 1obbB1 LYS 378 HD2 0.02 0.06 -0.02 -0.04 1.69 1.71 1obbB1 LYS 378 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 1obbB1 LYS 378 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1obbB1 LYS 378 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1obbB1 GLY 379 H 0.05 0.04 -0.27 -0.55 8.43 7.71 1obbB1 GLY 379 HA2 0.08 -0.04 0.18 -0.51 4.01 3.73 1obbB1 GLY 379 HA3 0.07 0.10 0.39 -0.51 4.01 4.06 1obbB1 ILE 380 H 0.05 0.64 -0.34 -0.55 8.25 8.04 1obbB1 ILE 380 HA 0.03 0.06 0.42 -0.75 4.18 3.94 1obbB1 ILE 380 HB 0.02 -0.11 0.13 -0.04 1.89 1.89 1obbB1 ILE 380 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 1obbB1 ILE 380 HG13 0.04 0.26 0.07 -0.04 1.21 1.53 1obbB1 ILE 380 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1obbB1 ILE 380 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 1obbB1 ILE 381 H 0.03 0.08 -0.11 -0.55 8.25 7.70 1obbB1 ILE 381 HA -0.07 0.14 0.85 -0.75 4.18 4.35 1obbB1 ILE 381 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 1obbB1 ILE 381 HG12 -0.01 0.05 -0.04 -0.04 1.49 1.44 1obbB1 ILE 381 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.10 1obbB1 ILE 381 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.79 1obbB1 ILE 381 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1obbB1 HIS 382 H -0.11 0.15 0.10 -0.55 8.41 8.01 1obbB1 HIS 382 HA 0.01 0.06 0.44 -0.75 4.63 4.38 1obbB1 HIS 382 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.31 1obbB1 HIS 382 HB3 -0.00 -0.02 0.03 -0.04 3.20 3.16 1obbB1 HIS 382 HD2 0.01 0.14 -0.16 -0.04 6.97 6.91 1obbB1 HIS 382 HE1 0.00 -0.02 0.04 -0.04 7.75 7.73 1obbB1 GLY 383 H 0.07 0.14 0.13 -0.55 8.43 8.22 1obbB1 GLY 383 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 1obbB1 GLY 383 HA3 0.03 0.13 0.53 -0.51 4.01 4.20 1obbB1 ILE 384 H 0.06 0.34 -0.24 -0.55 8.25 7.86 1obbB1 ILE 384 HA 0.05 0.14 0.85 -0.75 4.18 4.48 1obbB1 ILE 384 HB 0.05 0.09 -0.05 -0.04 1.89 1.94 1obbB1 ILE 384 HG12 0.03 0.06 -0.32 -0.04 1.49 1.22 1obbB1 ILE 384 HG13 0.04 -0.03 -0.13 -0.04 1.21 1.04 1obbB1 ILE 384 HG23 0.08 0.04 -0.12 -0.04 0.93 0.88 1obbB1 ILE 384 HD13 0.04 0.07 -0.25 -0.04 0.88 0.70 1obbB1 ASP 385 H 0.06 0.12 0.09 -0.55 8.40 8.13 1obbB1 ASP 385 HA 0.04 0.09 0.36 -0.75 4.63 4.37 1obbB1 ASP 385 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 1obbB1 ASP 385 HB3 0.04 -0.06 0.05 -0.04 2.70 2.69 1obbB1 ASP 386 H 0.03 0.18 0.18 -0.55 8.40 8.25 1obbB1 ASP 386 HA 0.04 -0.06 0.43 -0.75 4.63 4.30 1obbB1 ASP 386 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 1obbB1 ASP 386 HB3 0.03 0.09 0.08 -0.04 2.70 2.85 1obbB1 ASP 387 H 0.04 0.02 -0.34 -0.55 8.40 7.57 1obbB1 ASP 387 HA 0.03 0.27 0.85 -0.75 4.63 5.03 1obbB1 ASP 387 HB2 0.02 0.11 0.12 -0.04 2.71 2.92 1obbB1 ASP 387 HB3 0.02 0.00 -0.03 -0.04 2.70 2.66 1obbB1 VAL 388 H 0.07 0.36 -0.28 -0.55 8.24 7.84 1obbB1 VAL 388 HA 0.12 0.11 0.65 -0.75 4.13 4.25 1obbB1 VAL 388 HB 0.12 0.09 0.05 -0.04 2.12 2.33 1obbB1 VAL 388 HG13 0.34 0.02 -0.14 -0.04 0.97 1.14 1obbB1 VAL 388 HG23 0.10 -0.04 -0.04 -0.04 0.95 0.93 1obbB1 VAL 389 H 0.21 0.13 0.08 -0.55 8.24 8.11 1obbB1 VAL 389 HA 0.09 0.19 0.55 -0.75 4.13 4.20 1obbB1 VAL 389 HB 0.20 -0.05 0.04 -0.04 2.12 2.27 1obbB1 VAL 389 HG13 0.08 -0.02 -0.40 -0.04 0.97 0.58 1obbB1 VAL 389 HG23 0.05 0.03 -0.37 -0.04 0.95 0.62 1obbB1 VAL 390 H 0.05 0.69 0.28 -0.55 8.24 8.71 1obbB1 VAL 390 HA -0.06 0.08 1.01 -0.75 4.13 4.40 1obbB1 VAL 390 HB -0.01 0.11 0.13 -0.04 2.12 2.31 1obbB1 VAL 390 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1obbB1 VAL 390 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1obbB1 GLU 391 H -0.04 0.59 0.11 -0.55 8.60 8.71 1obbB1 GLU 391 HA -0.02 0.40 0.80 -0.75 4.29 4.72 1obbB1 GLU 391 HB2 -0.02 -0.13 -0.33 -0.04 2.09 1.57 1obbB1 GLU 391 HB3 -0.01 -0.05 -0.42 -0.04 1.99 1.47 1obbB1 GLU 391 HG2 0.03 -0.01 -0.40 -0.04 2.34 1.92 1obbB1 GLU 391 HG3 0.01 0.16 -0.35 -0.04 2.34 2.11 1obbB1 VAL 392 H -0.00 0.67 0.26 -0.55 8.24 8.62 1obbB1 VAL 392 HA 0.03 0.17 0.83 -0.75 4.13 4.40 1obbB1 VAL 392 HB 0.01 0.14 0.15 -0.04 2.12 2.38 1obbB1 VAL 392 HG13 0.01 -0.05 -0.17 -0.04 0.97 0.71 1obbB1 VAL 392 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1obbB1 PRO 393 HA 0.01 0.28 0.95 -0.51 4.44 5.17 1obbB1 PRO 393 HB2 -0.10 0.03 0.08 -0.04 2.28 2.24 1obbB1 PRO 393 HB3 -0.14 0.02 0.12 -0.04 2.02 1.99 1obbB1 PRO 393 HG2 -0.08 0.03 0.21 -0.04 2.03 2.14 1obbB1 PRO 393 HG3 0.02 -0.11 0.13 -0.04 2.03 2.03 1obbB1 PRO 393 HD2 -0.01 0.10 0.28 -0.04 3.68 4.01 1obbB1 PRO 393 HD3 0.02 0.35 0.42 -0.04 3.65 4.40 1obbB1 ALA 394 H 0.08 0.60 0.42 -0.55 8.40 8.95 1obbB1 ALA 394 HA 0.06 0.13 0.65 -0.75 4.34 4.42 1obbB1 ALA 394 HB3 0.08 -0.01 -0.30 -0.04 1.41 1.15 1obbB1 LEU 395 H 0.12 0.67 0.25 -0.55 8.37 8.87 1obbB1 LEU 395 HA 0.16 0.17 0.73 -0.75 4.35 4.66 1obbB1 LEU 395 HB2 0.07 -0.03 0.05 -0.04 1.64 1.69 1obbB1 LEU 395 HB3 0.17 0.05 0.17 -0.04 1.64 1.98 1obbB1 LEU 395 HG 0.05 -0.03 -0.07 -0.04 1.64 1.55 1obbB1 LEU 395 HD13 0.20 0.00 -0.39 -0.04 0.93 0.70 1obbB1 LEU 395 HD23 0.08 0.02 -0.10 -0.04 0.89 0.84 1obbB1 VAL 396 H 0.27 0.57 0.32 -0.55 8.24 8.86 1obbB1 VAL 396 HA -0.04 0.39 0.94 -0.75 4.13 4.66 1obbB1 VAL 396 HB -0.21 -0.03 0.04 -0.04 2.12 1.88 1obbB1 VAL 396 HG13 -0.62 0.00 -0.20 -0.04 0.97 0.11 1obbB1 VAL 396 HG23 0.00 -0.02 -0.26 -0.04 0.95 0.63 1obbB1 ASP 397 H -0.02 0.54 0.13 -0.55 8.40 8.50 1obbB1 ASP 397 HA 0.00 0.18 0.40 -0.75 4.63 4.45 1obbB1 ASP 397 HB2 0.05 -0.10 0.20 -0.04 2.71 2.82 1obbB1 ASP 397 HB3 0.08 0.05 -0.08 -0.04 2.70 2.72 1obbB1 LYS 398 H 0.02 0.11 0.17 -0.55 8.42 8.17 1obbB1 LYS 398 HA -0.01 0.39 0.49 -0.75 4.32 4.44 1obbB1 LYS 398 HB2 0.02 0.06 0.07 -0.04 1.87 1.98 1obbB1 LYS 398 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1obbB1 LYS 398 HG2 0.03 -0.04 0.11 -0.04 1.46 1.51 1obbB1 LYS 398 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.39 1obbB1 LYS 398 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1obbB1 LYS 398 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1obbB1 LYS 398 HE2 0.01 0.08 -0.00 -0.04 2.99 3.04 1obbB1 LYS 398 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1obbB1 ASN 399 H 0.12 -0.02 -0.28 -0.55 8.53 7.81 1obbB1 ASN 399 HA 0.08 0.18 0.63 -0.75 4.76 4.91 1obbB1 ASN 399 HB2 0.28 -0.02 -0.04 -0.04 2.88 3.06 1obbB1 ASN 399 HB3 0.18 0.02 0.10 -0.04 2.79 3.05 1obbB1 ASN 399 HD21 0.03 -0.00 -0.02 -0.04 7.03 6.99 1obbB1 ASN 399 HD22 0.04 -0.00 -0.03 -0.04 7.74 7.71 1obbB1 GLY 400 H -0.01 0.53 -0.45 -0.55 8.43 7.95 1obbB1 GLY 400 HA2 -0.04 0.05 0.24 -0.51 4.01 3.75 1obbB1 GLY 400 HA3 0.00 0.18 0.85 -0.51 4.01 4.54 1obbB1 ILE 401 H -0.02 0.17 0.15 -0.55 8.25 8.00 1obbB1 ILE 401 HA -0.15 0.14 0.76 -0.75 4.18 4.17 1obbB1 ILE 401 HB 0.08 0.03 0.11 -0.04 1.89 2.07 1obbB1 ILE 401 HG12 0.13 0.00 -0.14 -0.04 1.49 1.44 1obbB1 ILE 401 HG13 0.18 -0.04 -0.02 -0.04 1.21 1.30 1obbB1 ILE 401 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1obbB1 ILE 401 HD13 0.25 -0.00 -0.08 -0.04 0.88 1.01 1obbB1 HIS 402 H -0.02 0.70 0.23 -0.55 8.41 8.77 1obbB1 HIS 402 HA 0.05 0.23 0.95 -0.75 4.63 5.10 1obbB1 HIS 402 HB2 0.03 -0.11 0.20 -0.04 3.26 3.35 1obbB1 HIS 402 HB3 0.03 0.00 0.02 -0.04 3.20 3.21 1obbB1 HIS 402 HD2 0.03 -0.06 -0.30 -0.04 6.97 6.59 1obbB1 HIS 402 HE1 0.03 0.05 -0.25 -0.04 7.75 7.55 1obbB1 PRO 403 HA 0.05 0.03 0.52 -0.51 4.44 4.53 1obbB1 PRO 403 HB2 0.04 0.04 -0.00 -0.04 2.28 2.31 1obbB1 PRO 403 HB3 0.03 0.02 0.05 -0.04 2.02 2.09 1obbB1 PRO 403 HG2 0.05 0.08 0.02 -0.04 2.03 2.13 1obbB1 PRO 403 HG3 0.04 -0.02 -0.05 -0.04 2.03 1.96 1obbB1 PRO 403 HD2 0.08 0.08 0.14 -0.04 3.68 3.95 1obbB1 PRO 403 HD3 0.05 0.33 -0.03 -0.04 3.65 3.97 1obbB1 GLU 404 H 0.02 0.51 0.35 -0.55 8.60 8.94 1obbB1 GLU 404 HA 0.01 0.05 0.57 -0.75 4.29 4.16 1obbB1 GLU 404 HB2 -0.03 0.05 0.07 -0.04 2.09 2.15 1obbB1 GLU 404 HB3 -0.04 0.08 0.03 -0.04 1.99 2.03 1obbB1 GLU 404 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1obbB1 GLU 404 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.13 1obbB1 LYS 405 H -0.01 0.09 0.15 -0.55 8.42 8.09 1obbB1 LYS 405 HA -0.01 0.13 0.61 -0.75 4.32 4.30 1obbB1 LYS 405 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1obbB1 LYS 405 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.81 1obbB1 LYS 405 HG2 -0.02 0.07 -0.48 -0.04 1.46 0.98 1obbB1 LYS 405 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 1obbB1 LYS 405 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1obbB1 LYS 405 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.52 1obbB1 LYS 405 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1obbB1 LYS 405 HE3 0.00 0.03 -0.12 -0.04 2.99 2.86 1obbB1 ILE 406 H -0.05 0.22 0.12 -0.55 8.25 7.98 1obbB1 ILE 406 HA -0.02 0.07 0.49 -0.75 4.18 3.96 1obbB1 ILE 406 HB -0.11 -0.00 0.18 -0.04 1.89 1.92 1obbB1 ILE 406 HG12 -0.04 0.12 0.02 -0.04 1.49 1.55 1obbB1 ILE 406 HG13 -0.03 -0.11 -0.04 -0.04 1.21 0.98 1obbB1 ILE 406 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 1obbB1 ILE 406 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.72 1obbB1 GLU 407 H -0.01 0.27 0.04 -0.55 8.60 8.36 1obbB1 GLU 407 HA -0.01 -0.06 0.38 -0.75 4.29 3.85 1obbB1 GLU 407 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.99 1obbB1 GLU 407 HB3 -0.01 0.04 -0.38 -0.04 1.99 1.60 1obbB1 GLU 407 HG2 -0.01 0.12 -0.09 -0.04 2.34 2.32 1obbB1 GLU 407 HG3 -0.00 0.00 -0.07 -0.04 2.34 2.23 1obbB1 PRO 408 HA 0.01 0.03 0.34 -0.51 4.44 4.32 1obbB1 PRO 408 HB2 0.05 0.18 0.00 -0.04 2.28 2.47 1obbB1 PRO 408 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 1obbB1 PRO 408 HG2 0.08 0.03 0.15 -0.04 2.03 2.25 1obbB1 PRO 408 HG3 0.05 -0.05 0.08 -0.04 2.03 2.07 1obbB1 PRO 408 HD2 0.09 0.28 0.25 -0.04 3.68 4.26 1obbB1 PRO 408 HD3 0.06 0.07 0.24 -0.04 3.65 3.97 1obbB1 PRO 409 HA -0.07 0.07 0.34 -0.51 4.44 4.28 1obbB1 PRO 409 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 1obbB1 PRO 409 HB3 -0.07 -0.03 0.13 -0.04 2.02 2.00 1obbB1 PRO 409 HG2 0.01 -0.02 0.08 -0.04 2.03 2.07 1obbB1 PRO 409 HG3 -0.04 0.12 0.11 -0.04 2.03 2.18 1obbB1 PRO 409 HD2 0.00 0.07 0.16 -0.04 3.68 3.88 1obbB1 PRO 409 HD3 0.00 0.07 0.21 -0.04 3.65 3.89 1obbB1 LEU 410 H -0.05 0.03 0.11 -0.55 8.37 7.91 1obbB1 LEU 410 HA -0.02 0.11 0.39 -0.75 4.35 4.08 1obbB1 LEU 410 HB2 -0.07 -0.05 0.06 -0.04 1.64 1.54 1obbB1 LEU 410 HB3 -0.15 0.01 -0.01 -0.04 1.64 1.45 1obbB1 LEU 410 HG -0.00 -0.00 0.01 -0.04 1.64 1.60 1obbB1 LEU 410 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.71 1obbB1 LEU 410 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 1obbB1 PRO 411 HA -0.07 0.10 0.48 -0.51 4.44 4.44 1obbB1 PRO 411 HB2 -0.13 -0.12 0.10 -0.04 2.28 2.08 1obbB1 PRO 411 HB3 -0.09 0.05 0.16 -0.04 2.02 2.09 1obbB1 PRO 411 HG2 -0.06 0.12 -0.01 -0.04 2.03 2.04 1obbB1 PRO 411 HG3 -0.04 0.12 0.05 -0.04 2.03 2.12 1obbB1 PRO 411 HD2 -0.16 -0.01 0.13 -0.04 3.68 3.60 1obbB1 PRO 411 HD3 -0.02 0.21 0.16 -0.04 3.65 3.96 1obbB1 ASP 412 H -0.09 0.20 0.18 -0.55 8.40 8.14 1obbB1 ASP 412 HA -0.11 0.10 0.35 -0.75 4.63 4.22 1obbB1 ASP 412 HB2 -0.11 0.01 0.13 -0.04 2.71 2.70 1obbB1 ASP 412 HB3 -0.14 0.00 0.03 -0.04 2.70 2.55 1obbB1 ARG 413 H -0.16 0.16 -0.19 -0.55 8.46 7.72 1obbB1 ARG 413 HA -0.42 0.04 0.35 -0.75 4.34 3.55 1obbB1 ARG 413 HB2 -0.16 0.12 0.09 -0.04 1.90 1.91 1obbB1 ARG 413 HB3 -0.07 0.02 -0.05 -0.04 1.80 1.66 1obbB1 ARG 413 HG2 0.04 -0.04 0.03 -0.04 1.67 1.66 1obbB1 ARG 413 HG3 -0.16 -0.08 0.05 -0.04 1.67 1.44 1obbB1 ARG 413 HD2 -0.46 0.15 0.07 -0.04 3.22 2.93 1obbB1 ARG 413 HD3 -1.13 0.02 -0.00 -0.04 3.22 2.06 1obbB1 VAL 414 H -0.19 0.30 -0.36 -0.55 8.24 7.44 1obbB1 VAL 414 HA -0.42 0.05 0.43 -0.75 4.13 3.44 1obbB1 VAL 414 HB -0.41 0.17 0.05 -0.04 2.12 1.88 1obbB1 VAL 414 HG13 -1.06 -0.01 -0.14 -0.04 0.97 -0.28 1obbB1 VAL 414 HG23 -1.04 0.02 -0.02 -0.04 0.95 -0.13 1obbB1 VAL 415 H -0.17 0.40 -0.14 -0.55 8.24 7.78 1obbB1 VAL 415 HA -0.07 -0.01 0.46 -0.75 4.13 3.75 1obbB1 VAL 415 HB -0.09 0.04 0.12 -0.04 2.12 2.14 1obbB1 VAL 415 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 1obbB1 VAL 415 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 1obbB1 LYS 416 H -0.23 0.72 -0.02 -0.55 8.42 8.34 1obbB1 LYS 416 HA -0.07 0.06 0.35 -0.75 4.32 3.92 1obbB1 LYS 416 HB2 -0.84 0.04 0.09 -0.04 1.87 1.12 1obbB1 LYS 416 HB3 -0.39 -0.02 -0.02 -0.04 1.79 1.32 1obbB1 LYS 416 HG2 -0.12 -0.02 0.01 -0.04 1.46 1.29 1obbB1 LYS 416 HG3 -0.15 -0.04 0.02 -0.04 1.46 1.25 1obbB1 LYS 416 HD2 -0.14 -0.05 -0.01 -0.04 1.69 1.45 1obbB1 LYS 416 HD3 -0.35 0.03 -0.17 -0.04 1.68 1.16 1obbB1 LYS 416 HE2 -0.29 0.02 -0.05 -0.04 2.99 2.63 1obbB1 LYS 416 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1obbB1 TYR 417 H -0.08 0.49 -0.06 -0.55 8.29 8.09 1obbB1 TYR 417 HA 0.17 0.17 0.80 -0.75 4.56 4.94 1obbB1 TYR 417 HB2 0.41 0.14 0.06 -0.04 3.06 3.63 1obbB1 TYR 417 HB3 0.29 -0.05 0.09 -0.04 2.98 3.27 1obbB1 TYR 417 HD2 0.15 0.08 -0.14 -0.04 7.15 7.19 1obbB1 TYR 417 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 1obbB1 TYR 418 H 0.11 0.27 -0.11 -0.55 8.29 8.01 1obbB1 TYR 418 HA -0.49 0.18 1.01 -0.75 4.56 4.51 1obbB1 TYR 418 HB2 -0.58 -0.04 0.00 -0.04 3.06 2.40 1obbB1 TYR 418 HB3 -0.50 0.11 0.25 -0.04 2.98 2.79 1obbB1 TYR 418 HD2 -0.37 -0.03 -0.07 -0.04 7.15 6.64 1obbB1 TYR 418 HE2 -0.01 0.04 0.10 -0.04 6.85 6.94 1obbB1 LEU 419 H 0.03 0.68 0.26 -0.55 8.37 8.79 1obbB1 LEU 419 HA 0.04 0.01 0.40 -0.75 4.35 4.05 1obbB1 LEU 419 HB2 0.01 0.10 0.21 -0.04 1.64 1.91 1obbB1 LEU 419 HB3 0.04 -0.06 0.00 -0.04 1.64 1.58 1obbB1 LEU 419 HG 0.04 0.08 0.01 -0.04 1.64 1.73 1obbB1 LEU 419 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1obbB1 LEU 419 HD23 0.17 0.02 0.04 -0.04 0.89 1.08 1obbB1 ARG 420 H 0.04 0.54 -0.03 -0.55 8.46 8.46 1obbB1 ARG 420 HA 0.08 -0.04 0.42 -0.75 4.34 4.05 1obbB1 ARG 420 HB2 0.07 0.24 0.15 -0.04 1.90 2.33 1obbB1 ARG 420 HB3 0.08 -0.06 0.00 -0.04 1.80 1.78 1obbB1 ARG 420 HG2 0.06 -0.10 0.07 -0.04 1.67 1.66 1obbB1 ARG 420 HG3 0.03 0.07 0.06 -0.04 1.67 1.79 1obbB1 ARG 420 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1obbB1 ARG 420 HD3 0.04 -0.05 0.02 -0.04 3.22 3.19 1obbB1 PRO 421 HA 0.13 0.02 0.44 -0.51 4.44 4.52 1obbB1 PRO 421 HB2 0.37 0.10 -0.08 -0.04 2.28 2.63 1obbB1 PRO 421 HB3 0.18 -0.02 0.02 -0.04 2.02 2.16 1obbB1 PRO 421 HG2 0.37 0.25 -0.13 -0.04 2.03 2.48 1obbB1 PRO 421 HG3 0.21 0.01 -0.01 -0.04 2.03 2.19 1obbB1 PRO 421 HD2 0.11 0.11 -0.76 -0.04 3.68 3.10 1obbB1 PRO 421 HD3 0.15 0.25 -0.15 -0.04 3.65 3.86 1obbB1 ARG 422 H 0.10 0.52 -0.25 -0.55 8.46 8.27 1obbB1 ARG 422 HA 0.18 0.06 0.40 -0.75 4.34 4.22 1obbB1 ARG 422 HB2 -0.14 0.10 0.10 -0.04 1.90 1.91 1obbB1 ARG 422 HB3 0.01 0.06 0.17 -0.04 1.80 2.00 1obbB1 ARG 422 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.63 1obbB1 ARG 422 HG3 0.31 -0.11 -0.22 -0.04 1.67 1.60 1obbB1 ARG 422 HD2 0.18 -0.07 0.02 -0.04 3.22 3.31 1obbB1 ARG 422 HD3 0.10 0.23 0.01 -0.04 3.22 3.52 1obbB1 ILE 423 H 0.15 0.81 -0.05 -0.55 8.25 8.62 1obbB1 ILE 423 HA 0.36 -0.05 0.44 -0.75 4.18 4.18 1obbB1 ILE 423 HB 0.14 0.15 0.17 -0.04 1.89 2.31 1obbB1 ILE 423 HG12 0.42 -0.09 0.00 -0.04 1.49 1.79 1obbB1 ILE 423 HG13 0.19 0.11 0.06 -0.04 1.21 1.53 1obbB1 ILE 423 HG23 0.15 -0.04 -0.09 -0.04 0.93 0.91 1obbB1 ILE 423 HD13 0.10 -0.03 -0.13 -0.04 0.88 0.78 1obbB1 MET 424 H 0.13 0.60 -0.16 -0.55 8.47 8.48 1obbB1 MET 424 HA 0.09 -0.03 0.36 -0.75 4.52 4.19 1obbB1 MET 424 HB2 0.09 0.04 0.13 -0.04 2.15 2.37 1obbB1 MET 424 HB3 0.10 0.18 0.16 -0.04 2.03 2.43 1obbB1 MET 424 HG2 0.09 -0.05 -0.23 -0.04 2.63 2.40 1obbB1 MET 424 HG3 0.08 -0.05 0.03 -0.04 2.56 2.58 1obbB1 MET 424 HE3 0.07 0.01 -0.04 -0.04 2.10 2.11 1obbB1 ARG 425 H 0.14 0.54 -0.24 -0.55 8.46 8.34 1obbB1 ARG 425 HA 0.20 -0.01 0.53 -0.75 4.34 4.30 1obbB1 ARG 425 HB2 0.16 0.19 0.12 -0.04 1.90 2.33 1obbB1 ARG 425 HB3 0.26 -0.07 0.01 -0.04 1.80 1.95 1obbB1 ARG 425 HG2 0.14 -0.07 0.02 -0.04 1.67 1.71 1obbB1 ARG 425 HG3 0.11 0.05 0.01 -0.04 1.67 1.80 1obbB1 ARG 425 HD2 0.13 -0.03 -0.03 -0.04 3.22 3.25 1obbB1 ARG 425 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.19 1obbB1 MET 426 H 0.10 0.46 -0.20 -0.55 8.47 8.28 1obbB1 MET 426 HA -0.14 -0.02 0.51 -0.75 4.52 4.12 1obbB1 MET 426 HB2 -0.33 -0.01 0.07 -0.04 2.15 1.85 1obbB1 MET 426 HB3 -0.14 0.16 0.19 -0.04 2.03 2.20 1obbB1 MET 426 HG2 -0.49 -0.10 0.01 -0.04 2.63 2.01 1obbB1 MET 426 HG3 -1.58 -0.05 -0.11 -0.04 2.56 0.78 1obbB1 MET 426 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.00 1obbB1 GLU 427 H 0.03 0.70 -0.08 -0.55 8.60 8.70 1obbB1 GLU 427 HA -0.00 -0.01 0.39 -0.75 4.29 3.91 1obbB1 GLU 427 HB2 0.06 0.19 0.18 -0.04 2.09 2.48 1obbB1 GLU 427 HB3 0.05 -0.06 0.02 -0.04 1.99 1.95 1obbB1 GLU 427 HG2 0.05 0.20 0.02 -0.04 2.34 2.57 1obbB1 GLU 427 HG3 0.06 -0.04 -0.04 -0.04 2.34 2.28 1obbB1 MET 428 H 0.11 0.55 -0.13 -0.55 8.47 8.45 1obbB1 MET 428 HA 0.13 -0.00 0.45 -0.75 4.52 4.35 1obbB1 MET 428 HB2 0.34 0.12 0.15 -0.04 2.15 2.73 1obbB1 MET 428 HB3 0.31 -0.06 -0.04 -0.04 2.03 2.20 1obbB1 MET 428 HG2 0.10 -0.06 0.02 -0.04 2.63 2.65 1obbB1 MET 428 HG3 0.12 0.20 0.04 -0.04 2.56 2.88 1obbB1 MET 428 HE3 0.05 -0.00 -0.08 -0.04 2.10 2.03 1obbB1 ALA 429 H 0.00 0.56 -0.19 -0.55 8.40 8.22 1obbB1 ALA 429 HA -0.33 -0.04 0.38 -0.75 4.34 3.60 1obbB1 ALA 429 HB3 -0.58 0.05 0.13 -0.04 1.41 0.97 1obbB1 LEU 430 H -0.05 0.59 -0.15 -0.55 8.37 8.22 1obbB1 LEU 430 HA 0.03 0.03 0.47 -0.75 4.35 4.13 1obbB1 LEU 430 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 1obbB1 LEU 430 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 1obbB1 LEU 430 HG -0.07 -0.02 0.02 -0.04 1.64 1.53 1obbB1 LEU 430 HD13 -0.17 0.04 -0.00 -0.04 0.93 0.76 1obbB1 LEU 430 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1obbB1 GLU 431 H 0.08 0.67 -0.07 -0.55 8.60 8.73 1obbB1 GLU 431 HA 0.09 0.03 0.42 -0.75 4.29 4.08 1obbB1 GLU 431 HB2 0.07 0.03 0.12 -0.04 2.09 2.27 1obbB1 GLU 431 HB3 0.10 0.03 0.16 -0.04 1.99 2.25 1obbB1 GLU 431 HG2 0.08 -0.04 -0.16 -0.04 2.34 2.18 1obbB1 GLU 431 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 1obbB1 ALA 432 H 0.18 0.76 -0.09 -0.55 8.40 8.70 1obbB1 ALA 432 HA 0.26 -0.04 0.36 -0.75 4.34 4.17 1obbB1 ALA 432 HB3 0.32 -0.00 0.05 -0.04 1.41 1.73 1obbB1 PHE 433 H 0.34 0.52 -0.15 -0.55 8.34 8.50 1obbB1 PHE 433 HA 0.29 -0.03 0.31 -0.75 4.62 4.43 1obbB1 PHE 433 HB2 0.06 -0.04 0.10 -0.04 3.15 3.23 1obbB1 PHE 433 HB3 0.02 0.11 0.16 -0.04 3.06 3.30 1obbB1 PHE 433 HD2 -0.11 0.01 -0.12 -0.04 7.28 7.01 1obbB1 PHE 433 HE2 -0.52 -0.02 -0.10 -0.04 7.38 6.71 1obbB1 PHE 433 HZ -0.26 -0.05 -0.11 -0.04 7.32 6.85 1obbB1 LEU 434 H 0.24 0.66 -0.09 -0.55 8.37 8.63 1obbB1 LEU 434 HA -0.04 0.04 0.51 -0.75 4.35 4.11 1obbB1 LEU 434 HB2 0.11 0.03 0.13 -0.04 1.64 1.86 1obbB1 LEU 434 HB3 0.07 -0.04 0.03 -0.04 1.64 1.65 1obbB1 LEU 434 HG 0.29 0.02 0.04 -0.04 1.64 1.95 1obbB1 LEU 434 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.88 1obbB1 LEU 434 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 1obbB1 THR 435 H 0.08 0.62 -0.00 -0.55 8.28 8.43 1obbB1 THR 435 HA -0.01 0.17 0.75 -0.75 4.39 4.54 1obbB1 THR 435 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 1obbB1 THR 435 HG23 0.04 -0.00 0.02 -0.04 1.22 1.23 1obbB1 GLY 436 H -0.01 0.57 -0.00 -0.55 8.43 8.44 1obbB1 GLY 436 HA2 -0.97 -0.03 0.22 -0.51 4.01 2.72 1obbB1 GLY 436 HA3 -0.86 0.26 0.51 -0.51 4.01 3.42 1obbB1 ASP 437 H 0.07 0.06 -0.21 -0.55 8.40 7.77 1obbB1 ASP 437 HA 0.04 0.28 0.72 -0.75 4.63 4.92 1obbB1 ASP 437 HB2 0.02 0.14 -0.01 -0.04 2.71 2.82 1obbB1 ASP 437 HB3 0.06 -0.09 0.13 -0.04 2.70 2.76 1obbB1 ILE 438 H 0.10 0.54 0.17 -0.55 8.25 8.51 1obbB1 ILE 438 HA -0.18 0.01 0.32 -0.75 4.18 3.58 1obbB1 ILE 438 HB -0.00 0.33 0.18 -0.04 1.89 2.36 1obbB1 ILE 438 HG12 -0.14 0.05 -0.00 -0.04 1.49 1.36 1obbB1 ILE 438 HG13 -0.18 -0.16 0.02 -0.04 1.21 0.85 1obbB1 ILE 438 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 1obbB1 ILE 438 HD13 -0.53 -0.01 0.02 -0.04 0.88 0.32 1obbB1 ARG 439 H 0.01 0.18 -0.41 -0.55 8.46 7.69 1obbB1 ARG 439 HA -0.04 0.02 0.33 -0.75 4.34 3.89 1obbB1 ARG 439 HB2 0.02 0.05 -0.01 -0.04 1.90 1.92 1obbB1 ARG 439 HB3 0.04 -0.00 0.02 -0.04 1.80 1.81 1obbB1 ARG 439 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 1obbB1 ARG 439 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 1obbB1 ARG 439 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1obbB1 ARG 439 HD3 0.02 0.05 -0.01 -0.04 3.22 3.24 1obbB1 ILE 440 H 0.02 0.59 -0.35 -0.55 8.25 7.97 1obbB1 ILE 440 HA 0.02 0.06 0.47 -0.75 4.18 3.98 1obbB1 ILE 440 HB 0.10 0.07 0.11 -0.04 1.89 2.14 1obbB1 ILE 440 HG12 0.07 0.01 0.02 -0.04 1.49 1.54 1obbB1 ILE 440 HG13 0.10 0.01 -0.09 -0.04 1.21 1.19 1obbB1 ILE 440 HG23 0.14 0.03 -0.07 -0.04 0.93 0.99 1obbB1 ILE 440 HD13 0.06 -0.00 -0.03 -0.04 0.88 0.87 1obbB1 ILE 441 H -0.08 0.28 -0.06 -0.55 8.25 7.84 1obbB1 ILE 441 HA -0.23 0.04 0.44 -0.75 4.18 3.67 1obbB1 ILE 441 HB -0.25 0.13 0.09 -0.04 1.89 1.82 1obbB1 ILE 441 HG12 0.16 -0.03 -0.03 -0.04 1.49 1.55 1obbB1 ILE 441 HG13 -0.06 0.01 0.03 -0.04 1.21 1.15 1obbB1 ILE 441 HG23 -0.26 -0.02 -0.10 -0.04 0.93 0.50 1obbB1 ILE 441 HD13 -0.32 0.01 -0.05 -0.04 0.88 0.48 1obbB1 LYS 442 H -0.21 0.52 -0.13 -0.55 8.42 8.04 1obbB1 LYS 442 HA -0.45 0.03 0.45 -0.75 4.32 3.59 1obbB1 LYS 442 HB2 -0.24 0.08 0.06 -0.04 1.87 1.72 1obbB1 LYS 442 HB3 -0.73 -0.05 -0.02 -0.04 1.79 0.95 1obbB1 LYS 442 HG2 -0.22 -0.03 -0.06 -0.04 1.46 1.10 1obbB1 LYS 442 HG3 -0.18 0.17 -0.07 -0.04 1.46 1.34 1obbB1 LYS 442 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.51 1obbB1 LYS 442 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.54 1obbB1 LYS 442 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.78 1obbB1 LYS 442 HE3 -0.07 0.03 -0.10 -0.04 2.99 2.81 1obbB1 GLU 443 H -0.18 0.46 -0.38 -0.55 8.60 7.96 1obbB1 GLU 443 HA 0.05 -0.02 0.38 -0.75 4.29 3.95 1obbB1 GLU 443 HB2 0.03 0.11 0.16 -0.04 2.09 2.35 1obbB1 GLU 443 HB3 -0.02 0.13 0.18 -0.04 1.99 2.23 1obbB1 GLU 443 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.32 1obbB1 GLU 443 HG3 0.04 -0.01 -0.15 -0.04 2.34 2.18 1obbB1 LEU 444 H -0.19 0.49 -0.11 -0.55 8.37 8.02 1obbB1 LEU 444 HA -0.11 0.02 0.37 -0.75 4.35 3.88 1obbB1 LEU 444 HB2 -0.36 -0.01 0.10 -0.04 1.64 1.33 1obbB1 LEU 444 HB3 -0.45 0.12 0.16 -0.04 1.64 1.43 1obbB1 LEU 444 HG -0.29 0.01 -0.33 -0.04 1.64 0.98 1obbB1 LEU 444 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1obbB1 LEU 444 HD23 -1.19 0.01 -0.06 -0.04 0.89 -0.40 1obbB1 LEU 445 H -0.31 0.43 -0.26 -0.55 8.37 7.68 1obbB1 LEU 445 HA -0.12 0.02 0.49 -0.75 4.35 3.99 1obbB1 LEU 445 HB2 -0.32 0.09 0.14 -0.04 1.64 1.50 1obbB1 LEU 445 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.43 1obbB1 LEU 445 HG -0.36 0.14 0.06 -0.04 1.64 1.44 1obbB1 LEU 445 HD13 -0.35 -0.03 -0.02 -0.04 0.93 0.49 1obbB1 LEU 445 HD23 -0.43 -0.01 -0.04 -0.04 0.89 0.37 1obbB1 TYR 446 H -0.27 0.61 -0.05 -0.55 8.29 8.03 1obbB1 TYR 446 HA -0.02 -0.05 0.40 -0.75 4.56 4.14 1obbB1 TYR 446 HB2 -0.03 0.10 0.10 -0.04 3.06 3.20 1obbB1 TYR 446 HB3 -0.02 -0.06 -0.00 -0.04 2.98 2.86 1obbB1 TYR 446 HD2 -0.02 -0.01 -0.07 -0.04 7.15 7.00 1obbB1 TYR 446 HE2 -0.03 -0.06 -0.05 -0.04 6.85 6.68 1obbB1 ARG 447 H 0.04 0.41 -0.38 -0.55 8.46 7.99 1obbB1 ARG 447 HA 0.05 0.09 0.63 -0.75 4.34 4.36 1obbB1 ARG 447 HB2 0.02 0.11 0.08 -0.04 1.90 2.07 1obbB1 ARG 447 HB3 0.03 -0.09 0.09 -0.04 1.80 1.78 1obbB1 ARG 447 HG2 0.05 -0.05 -0.04 -0.04 1.67 1.59 1obbB1 ARG 447 HG3 0.07 0.10 -0.01 -0.04 1.67 1.78 1obbB1 ARG 447 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 1obbB1 ARG 447 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 1obbB1 ASP 448 H 0.01 0.22 -0.28 -0.55 8.40 7.80 1obbB1 ASP 448 HA 0.02 0.03 0.47 -0.75 4.63 4.40 1obbB1 ASP 448 HB2 -0.01 0.10 0.18 -0.04 2.71 2.94 1obbB1 ASP 448 HB3 0.09 0.02 0.17 -0.04 2.70 2.94 1obbB1 PRO 449 HA -0.09 0.16 0.44 -0.51 4.44 4.44 1obbB1 PRO 449 HB2 -0.25 0.01 0.04 -0.04 2.28 2.03 1obbB1 PRO 449 HB3 -0.11 0.01 0.15 -0.04 2.02 2.03 1obbB1 PRO 449 HG2 -0.83 0.02 0.08 -0.04 2.03 1.26 1obbB1 PRO 449 HG3 -0.36 -0.06 0.10 -0.04 2.03 1.67 1obbB1 PRO 449 HD2 -0.05 0.06 0.26 -0.04 3.68 3.91 1obbB1 PRO 449 HD3 -0.00 0.17 0.26 -0.04 3.65 4.04 1obbB1 ARG 450 H -0.21 0.03 -0.36 -0.55 8.46 7.37 1obbB1 ARG 450 HA -0.24 0.10 0.53 -0.75 4.34 3.98 1obbB1 ARG 450 HB2 -0.09 -0.03 -0.02 -0.04 1.90 1.72 1obbB1 ARG 450 HB3 -0.35 0.16 0.13 -0.04 1.80 1.70 1obbB1 ARG 450 HG2 -0.43 0.01 0.04 -0.04 1.67 1.25 1obbB1 ARG 450 HG3 -0.69 -0.09 -0.02 -0.04 1.67 0.82 1obbB1 ARG 450 HD2 -0.12 -0.19 0.09 -0.04 3.22 2.95 1obbB1 ARG 450 HD3 -0.96 0.04 0.00 -0.04 3.22 2.27 1obbB1 THR 451 H -0.04 0.45 -0.32 -0.55 8.28 7.83 1obbB1 THR 451 HA -0.11 -0.03 0.58 -0.75 4.39 4.08 1obbB1 THR 451 HB 0.05 0.27 0.12 -0.04 4.32 4.72 1obbB1 THR 451 HG23 0.11 -0.07 -0.15 -0.04 1.22 1.06 1obbB1 LYS 452 H -0.06 -0.01 0.26 -0.55 8.42 8.06 1obbB1 LYS 452 HA -0.04 0.27 0.91 -0.75 4.32 4.71 1obbB1 LYS 452 HB2 -0.05 -0.07 0.07 -0.04 1.87 1.78 1obbB1 LYS 452 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 1obbB1 LYS 452 HG2 -0.12 0.21 -0.18 -0.04 1.46 1.33 1obbB1 LYS 452 HG3 -0.08 -0.05 0.01 -0.04 1.46 1.29 1obbB1 LYS 452 HD2 -0.05 -0.09 0.02 -0.04 1.69 1.52 1obbB1 LYS 452 HD3 -0.07 0.16 -0.11 -0.04 1.68 1.62 1obbB1 LYS 452 HE2 -0.08 -0.07 0.00 -0.04 2.99 2.80 1obbB1 LYS 452 HE3 -0.07 -0.06 -0.00 -0.04 2.99 2.82 1obbB1 SER 453 H 0.01 0.14 0.22 -0.55 8.46 8.29 1obbB1 SER 453 HA 0.00 0.22 0.60 -0.75 4.49 4.57 1obbB1 SER 453 HB2 0.00 -0.03 0.17 -0.04 3.95 4.06 1obbB1 SER 453 HB3 -0.01 0.19 -0.26 -0.04 3.93 3.82 1obbB1 ASP 454 H 0.01 0.23 0.17 -0.55 8.40 8.27 1obbB1 ASP 454 HA 0.17 0.16 0.50 -0.75 4.63 4.70 1obbB1 ASP 454 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 1obbB1 ASP 454 HB3 0.05 0.04 0.01 -0.04 2.70 2.76 1obbB1 GLU 455 H 0.02 0.12 -0.05 -0.55 8.60 8.13 1obbB1 GLU 455 HA 0.00 0.10 0.44 -0.75 4.29 4.08 1obbB1 GLU 455 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 1obbB1 GLU 455 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1obbB1 GLU 455 HG2 0.01 0.01 -0.17 -0.04 2.34 2.15 1obbB1 GLU 455 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1obbB1 GLN 456 H 0.02 0.08 -0.32 -0.55 8.47 7.71 1obbB1 GLN 456 HA 0.01 0.07 0.45 -0.75 4.36 4.14 1obbB1 GLN 456 HB2 0.03 0.00 0.11 -0.04 2.15 2.26 1obbB1 GLN 456 HB3 0.03 0.05 0.18 -0.04 2.02 2.24 1obbB1 GLN 456 HG2 0.18 -0.03 -0.24 -0.04 2.40 2.28 1obbB1 GLN 456 HG3 0.08 0.17 0.11 -0.04 2.39 2.71 1obbB1 GLN 456 HE21 -0.45 0.31 0.13 -0.04 6.97 6.92 1obbB1 GLN 456 HE22 -0.63 0.51 0.17 -0.04 7.69 7.71 1obbB1 VAL 457 H 0.05 0.27 -0.18 -0.55 8.24 7.83 1obbB1 VAL 457 HA -0.01 0.05 0.42 -0.75 4.13 3.84 1obbB1 VAL 457 HB 0.07 0.10 0.18 -0.04 2.12 2.42 1obbB1 VAL 457 HG13 -0.29 0.00 -0.12 -0.04 0.97 0.52 1obbB1 VAL 457 HG23 0.07 0.03 -0.04 -0.04 0.95 0.97 1obbB1 GLU 458 H -0.02 0.53 -0.06 -0.55 8.60 8.49 1obbB1 GLU 458 HA -0.08 0.04 0.40 -0.75 4.29 3.89 1obbB1 GLU 458 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1obbB1 GLU 458 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.86 1obbB1 GLU 458 HG2 0.02 0.13 0.06 -0.04 2.34 2.50 1obbB1 GLU 458 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1obbB1 LYS 459 H -0.16 0.54 -0.16 -0.55 8.42 8.08 1obbB1 LYS 459 HA -0.18 0.03 0.51 -0.75 4.32 3.93 1obbB1 LYS 459 HB2 -0.33 0.15 0.16 -0.04 1.87 1.80 1obbB1 LYS 459 HB3 -0.63 -0.02 -0.03 -0.04 1.79 1.07 1obbB1 LYS 459 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 1obbB1 LYS 459 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.32 1obbB1 LYS 459 HD2 0.01 0.02 -0.05 -0.04 1.69 1.64 1obbB1 LYS 459 HD3 0.11 -0.01 -0.02 -0.04 1.68 1.72 1obbB1 LYS 459 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1obbB1 LYS 459 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1obbB1 VAL 460 H -0.39 0.58 -0.05 -0.55 8.24 7.83 1obbB1 VAL 460 HA -0.41 0.03 0.43 -0.75 4.13 3.42 1obbB1 VAL 460 HB -0.03 0.08 0.14 -0.04 2.12 2.27 1obbB1 VAL 460 HG13 -0.19 0.04 0.04 -0.04 0.97 0.82 1obbB1 VAL 460 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 1obbB1 ILE 461 H -0.19 0.47 -0.27 -0.55 8.25 7.72 1obbB1 ILE 461 HA -0.13 -0.02 0.37 -0.75 4.18 3.65 1obbB1 ILE 461 HB -0.14 0.15 0.13 -0.04 1.89 1.98 1obbB1 ILE 461 HG12 -0.20 -0.08 -0.05 -0.04 1.49 1.12 1obbB1 ILE 461 HG13 -0.20 0.06 0.04 -0.04 1.21 1.07 1obbB1 ILE 461 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.59 1obbB1 ILE 461 HD13 -0.22 -0.00 -0.14 -0.04 0.88 0.47 1obbB1 GLU 462 H -0.12 0.54 -0.09 -0.55 8.60 8.38 1obbB1 GLU 462 HA -0.04 0.04 0.38 -0.75 4.29 3.91 1obbB1 GLU 462 HB2 -0.07 0.03 0.17 -0.04 2.09 2.17 1obbB1 GLU 462 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1obbB1 GLU 462 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 1obbB1 GLU 462 HG3 -0.07 0.46 0.18 -0.04 2.34 2.86 1obbB1 GLU 463 H -0.06 0.59 -0.16 -0.55 8.60 8.42 1obbB1 GLU 463 HA 0.03 0.02 0.35 -0.75 4.29 3.95 1obbB1 GLU 463 HB2 0.11 0.05 0.11 -0.04 2.09 2.32 1obbB1 GLU 463 HB3 0.11 0.06 0.09 -0.04 1.99 2.20 1obbB1 GLU 463 HG2 0.09 -0.04 -0.12 -0.04 2.34 2.23 1obbB1 GLU 463 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 1obbB1 ILE 464 H -0.01 0.48 -0.19 -0.55 8.25 7.98 1obbB1 ILE 464 HA 0.04 -0.03 0.53 -0.75 4.18 3.96 1obbB1 ILE 464 HB -0.03 0.15 0.16 -0.04 1.89 2.13 1obbB1 ILE 464 HG12 -0.02 -0.10 0.09 -0.04 1.49 1.42 1obbB1 ILE 464 HG13 -0.01 0.17 0.11 -0.04 1.21 1.44 1obbB1 ILE 464 HG23 0.06 -0.04 -0.05 -0.04 0.93 0.86 1obbB1 ILE 464 HD13 -0.08 -0.04 -0.01 -0.04 0.88 0.70 1obbB1 LEU 465 H -0.00 0.62 -0.13 -0.55 8.37 8.31 1obbB1 LEU 465 HA 0.05 -0.02 0.45 -0.75 4.35 4.08 1obbB1 LEU 465 HB2 -0.01 0.11 0.11 -0.04 1.64 1.82 1obbB1 LEU 465 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1obbB1 LEU 465 HG -0.05 0.11 0.04 -0.04 1.64 1.70 1obbB1 LEU 465 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1obbB1 LEU 465 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 1obbB1 ALA 466 H 0.03 0.28 -0.48 -0.55 8.40 7.69 1obbB1 ALA 466 HA 0.03 0.10 0.59 -0.75 4.34 4.31 1obbB1 ALA 466 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1obbB1 LEU 467 H 0.07 0.35 -0.35 -0.55 8.37 7.89 1obbB1 LEU 467 HA 0.07 0.08 0.49 -0.75 4.35 4.23 1obbB1 LEU 467 HB2 0.16 0.04 0.11 -0.04 1.64 1.91 1obbB1 LEU 467 HB3 0.14 -0.18 0.09 -0.04 1.64 1.66 1obbB1 LEU 467 HG 0.07 0.27 0.19 -0.04 1.64 2.13 1obbB1 LEU 467 HD13 0.08 -0.03 0.05 -0.04 0.93 0.98 1obbB1 LEU 467 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1obbB1 PRO 468 HA 0.04 0.16 0.43 -0.51 4.44 4.56 1obbB1 PRO 468 HB2 0.04 -0.04 0.06 -0.04 2.28 2.30 1obbB1 PRO 468 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1obbB1 PRO 468 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 1obbB1 PRO 468 HG3 0.04 0.13 0.11 -0.04 2.03 2.27 1obbB1 PRO 468 HD2 0.07 -0.00 0.22 -0.04 3.68 3.93 1obbB1 PRO 468 HD3 0.06 0.20 0.28 -0.04 3.65 4.15 1obbB1 GLU 469 H 0.09 0.12 -0.17 -0.55 8.60 8.09 1obbB1 GLU 469 HA 0.01 0.08 0.42 -0.75 4.29 4.05 1obbB1 GLU 469 HB2 0.04 0.05 -0.06 -0.04 2.09 2.08 1obbB1 GLU 469 HB3 -0.05 -0.05 0.11 -0.04 1.99 1.96 1obbB1 GLU 469 HG2 0.07 -0.04 0.05 -0.04 2.34 2.38 1obbB1 GLU 469 HG3 0.05 0.01 0.04 -0.04 2.34 2.41 1obbB1 ASN 470 H 0.07 0.43 -0.69 -0.55 8.53 7.80 1obbB1 ASN 470 HA 0.05 0.09 0.98 -0.75 4.76 5.12 1obbB1 ASN 470 HB2 0.10 0.24 0.06 -0.04 2.88 3.25 1obbB1 ASN 470 HB3 0.09 -0.05 0.24 -0.04 2.79 3.02 1obbB1 ASN 470 HD21 0.51 -0.08 0.02 -0.04 7.03 7.44 1obbB1 ASN 470 HD22 0.21 0.52 0.12 -0.04 7.74 8.56 1obbB1 GLU 471 H 0.02 0.28 -0.25 -0.55 8.60 8.12 1obbB1 GLU 471 HA 0.02 0.19 0.42 -0.75 4.29 4.16 1obbB1 GLU 471 HB2 0.02 0.10 0.12 -0.04 2.09 2.28 1obbB1 GLU 471 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1obbB1 GLU 471 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 1obbB1 GLU 471 HG3 0.00 -0.02 -0.17 -0.04 2.34 2.12 1obbB1 GLU 472 H 0.02 0.12 -0.07 -0.55 8.60 8.12 1obbB1 GLU 472 HA -0.01 0.13 0.48 -0.75 4.29 4.14 1obbB1 GLU 472 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 1obbB1 GLU 472 HB3 0.04 0.08 0.01 -0.04 1.99 2.08 1obbB1 GLU 472 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 1obbB1 GLU 472 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1obbB1 MET 473 H -0.01 0.01 -0.34 -0.55 8.47 7.58 1obbB1 MET 473 HA -0.79 0.06 0.32 -0.75 4.52 3.36 1obbB1 MET 473 HB2 0.07 -0.15 0.08 -0.04 2.15 2.10 1obbB1 MET 473 HB3 0.03 0.22 0.13 -0.04 2.03 2.38 1obbB1 MET 473 HG2 0.17 0.08 -0.17 -0.04 2.63 2.67 1obbB1 MET 473 HG3 -0.05 -0.05 0.00 -0.04 2.56 2.42 1obbB1 MET 473 HE3 0.18 -0.00 -0.01 -0.04 2.10 2.23 1obbB1 ARG 474 H -0.00 0.60 -0.10 -0.55 8.46 8.41 1obbB1 ARG 474 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 1obbB1 ARG 474 HB2 0.02 0.32 0.22 -0.04 1.90 2.42 1obbB1 ARG 474 HB3 0.01 0.02 0.14 -0.04 1.80 1.93 1obbB1 ARG 474 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 1obbB1 ARG 474 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 1obbB1 ARG 474 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.04 1obbB1 ARG 474 HD3 0.01 0.12 -0.05 -0.04 3.22 3.27 1obbB1 LYS 475 H -0.03 0.43 -0.18 -0.55 8.42 8.09 1obbB1 LYS 475 HA -0.03 -0.00 0.42 -0.75 4.32 3.96 1obbB1 LYS 475 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 1obbB1 LYS 475 HB3 -0.03 0.05 0.21 -0.04 1.79 1.98 1obbB1 LYS 475 HG2 -0.03 0.07 -0.22 -0.04 1.46 1.24 1obbB1 LYS 475 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1obbB1 LYS 475 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 1obbB1 LYS 475 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1obbB1 LYS 475 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.88 1obbB1 LYS 475 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1obbB1 HIS 476 H -0.09 0.60 -0.10 -0.55 8.41 8.27 1obbB1 HIS 476 HA -0.22 0.00 0.43 -0.75 4.63 4.08 1obbB1 HIS 476 HB2 -0.41 -0.09 0.10 -0.04 3.26 2.81 1obbB1 HIS 476 HB3 -0.76 0.09 0.18 -0.04 3.20 2.66 1obbB1 HIS 476 HD2 -1.74 -0.09 -0.11 -0.04 6.97 4.98 1obbB1 HIS 476 HE1 -0.30 0.08 -0.13 -0.04 7.75 7.36 1obbB1 TYR 477 H -0.07 0.32 -0.30 -0.55 8.29 7.69 1obbB1 TYR 477 HA -0.26 0.38 0.85 -0.75 4.56 4.78 1obbB1 TYR 477 HB2 -0.09 0.06 0.10 -0.04 3.06 3.08 1obbB1 TYR 477 HB3 -0.08 -0.16 0.15 -0.04 2.98 2.85 1obbB1 TYR 477 HD2 -0.10 0.07 -0.25 -0.04 7.15 6.83 1obbB1 TYR 477 HE2 0.07 -0.08 -0.17 -0.04 6.85 6.63 1obbB1 LEU 478 H -0.07 0.35 -0.39 -0.55 8.37 7.71 1obbB1 LEU 478 HA -0.01 -0.04 0.55 -0.75 4.35 4.09 1obbB1 LEU 478 HB2 -0.02 0.08 0.17 -0.04 1.64 1.83 1obbB1 LEU 478 HB3 -0.04 0.09 0.09 -0.04 1.64 1.73 1obbB1 LEU 478 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 1obbB1 LEU 478 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1obbB1 LEU 478 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.81 1obbB1 LYS 479 H -0.02 -0.03 0.10 -0.55 8.42 7.91 1obbB1 LYS 479 HA -0.02 -0.18 0.22 -0.75 4.32 3.59 1obbB1 LYS 479 HB2 -0.04 0.31 0.10 -0.04 1.87 2.19 1obbB1 LYS 479 HB3 -0.02 -0.08 0.09 -0.04 1.79 1.73 1obbB1 LYS 479 HG2 -0.02 -0.11 -0.02 -0.04 1.46 1.27 1obbB1 LYS 479 HG3 -0.03 -0.02 -0.28 -0.04 1.46 1.09 1obbB1 LYS 479 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.65 1obbB1 LYS 479 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 1obbB1 LYS 479 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1obbB1 LYS 479 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90