============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 3 0.840 -0.764 5.810 11.820 -99.200 -91.000 HIS 15 0.900 -1.876 23.319 24.558 -99.200 -91.000 TYR 20 0.840 2.357 23.251 23.932 -99.200 -91.000 PHE 23 1.000 11.162 24.387 23.758 -99.200 -91.000 PHE 33 1.000 27.791 34.893 27.492 -99.200 -91.000 TRP 38 1.040 12.052 37.053 24.261 -99.200 -91.000 TRP6 38 1.020 10.273 38.292 25.243 -99.200 -91.000 TRP 51 1.040 18.750 37.242 36.650 -99.200 -91.000 TRP6 51 1.020 20.188 36.994 38.496 -99.200 -91.000 TYR 56 0.840 25.182 25.810 36.639 -99.200 -91.000 HIS 62 0.900 38.276 32.836 30.386 -99.200 -91.000 HIS 70 0.900 36.907 32.371 16.940 -99.200 -91.000 TYR 92 0.840 42.366 19.938 17.871 -99.200 -91.000 HIS 93 0.900 37.543 14.018 19.063 -99.200 -91.000 HIS 104 0.900 35.909 13.949 37.517 -99.200 -91.000 PHE 112 1.000 29.846 8.070 26.362 -99.200 -91.000 TYR 116 0.840 19.206 11.674 27.745 -99.200 -91.000 PHE 130 1.000 30.820 -5.000 35.814 -99.200 -91.000 TYR 136 0.840 21.008 -1.986 45.166 -99.200 -91.000 HIS 142 0.900 19.064 14.598 33.706 -99.200 -91.000 PHE 159 1.000 19.371 5.536 46.711 -99.200 -91.000 HIS 161 0.900 17.056 13.593 46.882 -99.200 -91.000 HIS 166 0.900 13.722 2.810 50.520 -99.200 -91.000 PHE 184 1.000 26.326 8.722 44.802 -99.200 -91.000 TYR 188 0.840 20.361 14.242 43.807 -99.200 -91.000 PHE 194 1.000 26.118 20.672 48.071 -99.200 -91.000 PHE 207 1.000 25.244 -4.191 52.602 -99.200 -91.000 TYR 212 0.840 27.148 6.350 36.347 -99.200 -91.000 HIS 217 0.900 22.838 20.533 36.985 -99.200 -91.000 TYR 222 0.840 29.698 23.195 44.376 -99.200 -91.000 HIS 237 0.900 39.943 8.412 48.500 -99.200 -91.000 PHE 242 1.000 34.462 11.207 40.153 -99.200 -91.000 TYR 250 0.840 34.653 21.854 33.421 -99.200 -91.000 PHE 253 1.000 26.547 19.527 22.500 -99.200 -91.000 TYR 256 0.840 33.504 14.326 32.212 -99.200 -91.000 TYR 270 0.840 31.737 -5.797 25.109 -99.200 -91.000 PHE 274 1.000 33.145 5.749 22.202 -99.200 -91.000 PHE 276 1.000 27.210 0.734 15.748 -99.200 -91.000 PHE 294 1.000 40.804 30.701 33.304 -99.200 -91.000 HIS 310 0.900 28.347 37.486 42.088 -99.200 -91.000 HIS 328 0.900 17.705 21.523 50.086 -99.200 -91.000 HIS 331 0.900 25.596 25.634 41.306 -99.200 -91.000 HIS 342 0.900 0.612 32.329 40.913 -99.200 -91.000 TYR 354 0.840 9.687 44.475 37.102 -99.200 -91.000 TYR 357 0.840 14.692 32.707 29.657 -99.200 -91.000 PHE 363 1.000 5.582 14.534 35.049 -99.200 -91.000 PHE 375 1.000 15.209 33.726 40.041 -99.200 -91.000 HIS 381 0.900 23.565 36.116 36.693 -99.200 -91.000 HIS 391 0.900 12.957 47.937 42.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bwpB1 MET 1 HA -0.19 -0.01 0.20 -0.75 4.52 3.77 2bwpB1 MET 1 HB2 -0.09 0.03 0.04 -0.04 2.15 2.09 2bwpB1 MET 1 HB3 -0.11 -0.06 0.04 -0.04 2.03 1.86 2bwpB1 MET 1 HG2 -0.04 -0.02 -0.17 -0.04 2.63 2.36 2bwpB1 MET 1 HG3 -0.02 0.01 0.01 -0.04 2.56 2.52 2bwpB1 MET 1 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 2bwpB1 ASP 2 H -0.20 0.19 0.05 -0.55 8.40 7.89 2bwpB1 ASP 2 HA -0.06 0.13 0.84 -0.75 4.63 4.78 2bwpB1 ASP 2 HB2 -0.05 0.07 0.09 -0.04 2.71 2.78 2bwpB1 ASP 2 HB3 -0.07 -0.00 0.21 -0.04 2.70 2.80 2bwpB1 TYR 3 H 0.13 0.25 0.05 -0.55 8.29 8.16 2bwpB1 TYR 3 HA 0.01 0.15 0.33 -0.75 4.56 4.29 2bwpB1 TYR 3 HB2 0.01 -0.01 0.10 -0.04 3.06 3.11 2bwpB1 TYR 3 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 2bwpB1 TYR 3 HD2 0.01 -0.03 0.01 -0.04 7.15 7.10 2bwpB1 TYR 3 HE2 0.00 0.03 -0.00 -0.04 6.85 6.84 2bwpB1 ASN 4 H 0.12 0.14 0.02 -0.55 8.53 8.26 2bwpB1 ASN 4 HA 0.07 0.10 0.54 -0.75 4.76 4.71 2bwpB1 ASN 4 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 2bwpB1 ASN 4 HB3 0.04 0.05 0.06 -0.04 2.79 2.90 2bwpB1 ASN 4 HD21 0.06 0.07 0.04 -0.04 7.03 7.16 2bwpB1 ASN 4 HD22 0.06 -0.00 0.06 -0.04 7.74 7.81 2bwpB1 LEU 5 H 0.02 0.14 -0.37 -0.55 8.37 7.61 2bwpB1 LEU 5 HA 0.01 0.07 0.43 -0.75 4.35 4.11 2bwpB1 LEU 5 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2bwpB1 LEU 5 HB3 -0.02 0.16 0.08 -0.04 1.64 1.81 2bwpB1 LEU 5 HG -0.01 0.02 -0.25 -0.04 1.64 1.36 2bwpB1 LEU 5 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2bwpB1 LEU 5 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2bwpB1 ALA 6 H 0.00 0.29 -0.19 -0.55 8.40 7.96 2bwpB1 ALA 6 HA 0.01 0.06 0.50 -0.75 4.34 4.15 2bwpB1 ALA 6 HB3 0.01 0.06 0.11 -0.04 1.41 1.56 2bwpB1 LEU 7 H 0.05 0.35 -0.14 -0.55 8.37 8.09 2bwpB1 LEU 7 HA 0.04 0.04 0.43 -0.75 4.35 4.11 2bwpB1 LEU 7 HB2 0.05 0.05 0.20 -0.04 1.64 1.89 2bwpB1 LEU 7 HB3 0.05 -0.01 0.02 -0.04 1.64 1.65 2bwpB1 LEU 7 HG 0.08 0.15 0.05 -0.04 1.64 1.87 2bwpB1 LEU 7 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.89 2bwpB1 LEU 7 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 2bwpB1 ASP 8 H 0.03 0.59 -0.05 -0.55 8.40 8.42 2bwpB1 ASP 8 HA 0.04 0.01 0.40 -0.75 4.63 4.33 2bwpB1 ASP 8 HB2 0.02 0.10 0.12 -0.04 2.71 2.90 2bwpB1 ASP 8 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2bwpB1 LYS 9 H 0.02 0.38 -0.35 -0.55 8.42 7.92 2bwpB1 LYS 9 HA 0.02 0.01 0.51 -0.75 4.32 4.11 2bwpB1 LYS 9 HB2 0.02 0.18 0.23 -0.04 1.87 2.27 2bwpB1 LYS 9 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 2bwpB1 LYS 9 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 2bwpB1 LYS 9 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 2bwpB1 LYS 9 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 2bwpB1 LYS 9 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2bwpB1 LYS 9 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2bwpB1 LYS 9 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2bwpB1 ALA 10 H 0.03 0.52 -0.05 -0.55 8.40 8.35 2bwpB1 ALA 10 HA 0.03 0.02 0.35 -0.75 4.34 3.99 2bwpB1 ALA 10 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2bwpB1 ILE 11 H 0.05 0.47 -0.18 -0.55 8.25 8.05 2bwpB1 ILE 11 HA 0.08 0.04 0.53 -0.75 4.18 4.08 2bwpB1 ILE 11 HB 0.07 0.07 0.15 -0.04 1.89 2.13 2bwpB1 ILE 11 HG12 0.11 -0.03 0.02 -0.04 1.49 1.54 2bwpB1 ILE 11 HG13 0.07 0.02 0.03 -0.04 1.21 1.29 2bwpB1 ILE 11 HG23 0.13 -0.01 -0.10 -0.04 0.93 0.90 2bwpB1 ILE 11 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.82 2bwpB1 GLN 12 H 0.07 0.63 0.01 -0.55 8.47 8.64 2bwpB1 GLN 12 HA 0.18 -0.03 0.45 -0.75 4.36 4.21 2bwpB1 GLN 12 HB2 0.04 0.23 0.27 -0.04 2.15 2.66 2bwpB1 GLN 12 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 2bwpB1 GLN 12 HG2 0.02 0.01 0.08 -0.04 2.40 2.48 2bwpB1 GLN 12 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 2bwpB1 GLN 12 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2bwpB1 GLN 12 HE22 0.04 0.03 -0.11 -0.04 7.69 7.60 2bwpB1 LYS 13 H 0.05 0.59 -0.19 -0.55 8.42 8.32 2bwpB1 LYS 13 HA 0.03 -0.02 0.33 -0.75 4.32 3.90 2bwpB1 LYS 13 HB2 0.03 0.16 0.12 -0.04 1.87 2.14 2bwpB1 LYS 13 HB3 0.04 0.18 0.03 -0.04 1.79 2.00 2bwpB1 LYS 13 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.40 2bwpB1 LYS 13 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2bwpB1 LYS 13 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2bwpB1 LYS 13 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 2bwpB1 LYS 13 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2bwpB1 LYS 13 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2bwpB1 LEU 14 H 0.04 0.45 -0.57 -0.55 8.37 7.75 2bwpB1 LEU 14 HA 0.05 0.04 0.50 -0.75 4.35 4.18 2bwpB1 LEU 14 HB2 0.06 0.15 0.15 -0.04 1.64 1.96 2bwpB1 LEU 14 HB3 0.07 -0.09 -0.07 -0.04 1.64 1.52 2bwpB1 LEU 14 HG 0.05 0.26 0.14 -0.04 1.64 2.05 2bwpB1 LEU 14 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 2bwpB1 LEU 14 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2bwpB1 HIS 15 H -0.05 0.38 0.09 -0.55 8.41 8.29 2bwpB1 HIS 15 HA 0.03 -0.01 0.54 -0.75 4.63 4.44 2bwpB1 HIS 15 HB2 -0.05 0.12 0.19 -0.04 3.26 3.48 2bwpB1 HIS 15 HB3 -0.06 -0.02 0.05 -0.04 3.20 3.13 2bwpB1 HIS 15 HD2 -0.15 -0.02 -0.11 -0.04 6.97 6.65 2bwpB1 HIS 15 HE1 -0.94 0.01 -0.05 -0.04 7.75 6.73 2bwpB1 ASP 16 H 0.09 0.66 -0.10 -0.55 8.40 8.51 2bwpB1 ASP 16 HA 0.04 0.04 0.43 -0.75 4.63 4.39 2bwpB1 ASP 16 HB2 0.04 0.09 0.03 -0.04 2.71 2.82 2bwpB1 ASP 16 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 2bwpB1 GLU 17 H 0.05 0.30 -0.38 -0.55 8.60 8.02 2bwpB1 GLU 17 HA 0.01 0.15 0.81 -0.75 4.29 4.51 2bwpB1 GLU 17 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 2bwpB1 GLU 17 HB3 0.00 -0.09 0.19 -0.04 1.99 2.05 2bwpB1 GLU 17 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2bwpB1 GLU 17 HG3 0.01 0.13 0.01 -0.04 2.34 2.44 2bwpB1 GLY 18 H 0.06 0.35 -0.45 -0.55 8.43 7.85 2bwpB1 GLY 18 HA2 0.08 0.09 0.37 -0.51 4.01 4.05 2bwpB1 GLY 18 HA3 0.06 -0.03 0.49 -0.51 4.01 4.01 2bwpB1 ARG 19 H 0.07 0.16 -0.42 -0.55 8.46 7.72 2bwpB1 ARG 19 HA 0.07 0.12 0.53 -0.75 4.34 4.30 2bwpB1 ARG 19 HB2 0.10 0.11 0.18 -0.04 1.90 2.25 2bwpB1 ARG 19 HB3 0.10 -0.05 0.03 -0.04 1.80 1.84 2bwpB1 ARG 19 HG2 0.07 0.04 0.03 -0.04 1.67 1.77 2bwpB1 ARG 19 HG3 0.08 -0.04 -0.12 -0.04 1.67 1.55 2bwpB1 ARG 19 HD2 0.28 0.10 -0.03 -0.04 3.22 3.53 2bwpB1 ARG 19 HD3 0.10 -0.03 0.02 -0.04 3.22 3.27 2bwpB1 TYR 20 H 0.12 0.12 -0.44 -0.55 8.29 7.54 2bwpB1 TYR 20 HA -0.12 0.03 0.52 -0.75 4.56 4.24 2bwpB1 TYR 20 HB2 -0.38 -0.08 -0.29 -0.04 3.06 2.26 2bwpB1 TYR 20 HB3 -0.13 0.02 -0.05 -0.04 2.98 2.77 2bwpB1 TYR 20 HD2 -0.23 -0.01 -0.20 -0.04 7.15 6.67 2bwpB1 TYR 20 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 2bwpB1 ARG 21 H -0.55 0.10 0.15 -0.55 8.46 7.60 2bwpB1 ARG 21 HA -0.06 0.16 0.60 -0.75 4.34 4.28 2bwpB1 ARG 21 HB2 -0.25 -0.06 0.10 -0.04 1.90 1.65 2bwpB1 ARG 21 HB3 -0.00 0.00 -0.10 -0.04 1.80 1.66 2bwpB1 ARG 21 HG2 0.02 0.04 -0.08 -0.04 1.67 1.61 2bwpB1 ARG 21 HG3 -0.05 0.22 -0.04 -0.04 1.67 1.75 2bwpB1 ARG 21 HD2 0.03 -0.05 0.01 -0.04 3.22 3.16 2bwpB1 ARG 21 HD3 0.12 -0.04 -0.03 -0.04 3.22 3.22 2bwpB1 THR 22 H -0.01 0.24 0.15 -0.55 8.28 8.12 2bwpB1 THR 22 HA -0.14 0.10 0.80 -0.75 4.39 4.40 2bwpB1 THR 22 HB 0.06 -0.01 0.12 -0.04 4.32 4.46 2bwpB1 THR 22 HG23 0.08 0.04 -0.07 -0.04 1.22 1.23 2bwpB1 PHE 23 H -0.17 0.12 0.09 -0.55 8.34 7.83 2bwpB1 PHE 23 HA 0.02 0.11 0.61 -0.75 4.62 4.60 2bwpB1 PHE 23 HB2 0.02 -0.01 0.01 -0.04 3.15 3.14 2bwpB1 PHE 23 HB3 0.02 0.03 0.01 -0.04 3.06 3.08 2bwpB1 PHE 23 HD2 -0.01 0.03 -0.14 -0.04 7.28 7.13 2bwpB1 PHE 23 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.24 2bwpB1 PHE 23 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.18 2bwpB1 ILE 24 H 0.14 0.14 0.14 -0.55 8.25 8.12 2bwpB1 ILE 24 HA 0.11 0.15 0.76 -0.75 4.18 4.45 2bwpB1 ILE 24 HB -0.37 -0.06 0.07 -0.04 1.89 1.49 2bwpB1 ILE 24 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.37 2bwpB1 ILE 24 HG13 -0.36 -0.01 -0.08 -0.04 1.21 0.72 2bwpB1 ILE 24 HG23 -0.88 -0.00 -0.21 -0.04 0.93 -0.20 2bwpB1 ILE 24 HD13 -0.03 0.06 -0.15 -0.04 0.88 0.72 2bwpB1 ASP 25 H 0.28 0.27 0.07 -0.55 8.40 8.48 2bwpB1 ASP 25 HA 0.08 0.07 0.71 -0.75 4.63 4.74 2bwpB1 ASP 25 HB2 0.12 0.00 0.05 -0.04 2.71 2.84 2bwpB1 ASP 25 HB3 0.13 0.17 0.23 -0.04 2.70 3.19 2bwpB1 ILE 26 H 0.04 0.21 0.21 -0.55 8.25 8.16 2bwpB1 ILE 26 HA 0.12 0.31 1.09 -0.75 4.18 4.95 2bwpB1 ILE 26 HB 0.03 -0.01 -0.09 -0.04 1.89 1.79 2bwpB1 ILE 26 HG12 0.01 0.05 -0.03 -0.04 1.49 1.48 2bwpB1 ILE 26 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.95 2bwpB1 ILE 26 HG23 -0.14 -0.00 -0.37 -0.04 0.93 0.38 2bwpB1 ILE 26 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 2bwpB1 GLU 27 H 0.06 0.59 0.20 -0.55 8.60 8.90 2bwpB1 GLU 27 HA 0.02 0.10 0.72 -0.75 4.29 4.38 2bwpB1 GLU 27 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 2bwpB1 GLU 27 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 2bwpB1 GLU 27 HG2 0.02 0.00 0.07 -0.04 2.34 2.40 2bwpB1 GLU 27 HG3 0.03 0.10 -0.27 -0.04 2.34 2.15 2bwpB1 ARG 28 H -0.01 0.13 0.06 -0.55 8.46 8.09 2bwpB1 ARG 28 HA -0.03 0.14 0.61 -0.75 4.34 4.30 2bwpB1 ARG 28 HB2 -0.07 -0.01 0.10 -0.04 1.90 1.87 2bwpB1 ARG 28 HB3 -0.49 0.03 -0.06 -0.04 1.80 1.23 2bwpB1 ARG 28 HG2 -0.20 0.06 -0.04 -0.04 1.67 1.44 2bwpB1 ARG 28 HG3 -0.13 -0.02 0.00 -0.04 1.67 1.48 2bwpB1 ARG 28 HD2 -0.88 0.02 -0.03 -0.04 3.22 2.29 2bwpB1 ARG 28 HD3 -0.30 -0.04 -0.02 -0.04 3.22 2.82 2bwpB1 GLU 29 H 0.13 0.63 0.18 -0.55 8.60 9.00 2bwpB1 GLU 29 HA 0.12 0.11 0.65 -0.75 4.29 4.42 2bwpB1 GLU 29 HB2 0.08 -0.02 -0.05 -0.04 2.09 2.06 2bwpB1 GLU 29 HB3 0.12 -0.00 0.03 -0.04 1.99 2.09 2bwpB1 GLU 29 HG2 0.05 0.09 -0.25 -0.04 2.34 2.20 2bwpB1 GLU 29 HG3 0.05 -0.00 -0.05 -0.04 2.34 2.30 2bwpB1 LYS 30 H 0.14 0.24 0.13 -0.55 8.42 8.36 2bwpB1 LYS 30 HA -0.35 -0.06 0.34 -0.75 4.32 3.50 2bwpB1 LYS 30 HB2 0.04 0.04 0.15 -0.04 1.87 2.06 2bwpB1 LYS 30 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 2bwpB1 LYS 30 HG2 -0.23 -0.03 0.12 -0.04 1.46 1.27 2bwpB1 LYS 30 HG3 -0.05 0.02 0.05 -0.04 1.46 1.45 2bwpB1 LYS 30 HD2 -0.17 0.04 -0.30 -0.04 1.69 1.23 2bwpB1 LYS 30 HD3 -0.14 0.07 0.01 -0.04 1.68 1.58 2bwpB1 LYS 30 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2bwpB1 LYS 30 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 2bwpB1 GLY 31 H -0.56 0.07 0.23 -0.55 8.43 7.63 2bwpB1 GLY 31 HA2 -0.21 0.03 0.41 -0.51 4.01 3.73 2bwpB1 GLY 31 HA3 -0.12 0.15 0.65 -0.51 4.01 4.18 2bwpB1 ALA 32 H -0.03 0.42 -0.08 -0.55 8.40 8.15 2bwpB1 ALA 32 HA 0.01 0.20 0.82 -0.75 4.34 4.61 2bwpB1 ALA 32 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 2bwpB1 PHE 33 H 0.08 -0.08 0.09 -0.55 8.34 7.88 2bwpB1 PHE 33 HA -0.06 0.05 0.47 -0.75 4.62 4.33 2bwpB1 PHE 33 HB2 -0.07 0.01 0.07 -0.04 3.15 3.12 2bwpB1 PHE 33 HB3 -0.11 0.03 0.02 -0.04 3.06 2.95 2bwpB1 PHE 33 HD2 -0.03 0.06 -0.07 -0.04 7.28 7.19 2bwpB1 PHE 33 HE2 -0.01 -0.05 -0.44 -0.04 7.38 6.84 2bwpB1 PHE 33 HZ -0.01 0.10 -0.16 -0.04 7.32 7.20 2bwpB1 PRO 34 HA -0.15 -0.04 0.35 -0.51 4.44 4.08 2bwpB1 PRO 34 HB2 -0.25 -0.01 0.19 -0.04 2.28 2.17 2bwpB1 PRO 34 HB3 -0.48 0.02 0.11 -0.04 2.02 1.64 2bwpB1 PRO 34 HG2 -0.39 0.02 0.03 -0.04 2.03 1.64 2bwpB1 PRO 34 HG3 -0.89 -0.05 -0.20 -0.04 2.03 0.85 2bwpB1 PRO 34 HD2 -0.08 0.06 0.15 -0.04 3.68 3.78 2bwpB1 PRO 34 HD3 -0.13 0.34 0.63 -0.04 3.65 4.45 2bwpB1 LYS 35 H 0.05 0.57 0.23 -0.55 8.42 8.71 2bwpB1 LYS 35 HA 0.05 0.25 0.72 -0.75 4.32 4.59 2bwpB1 LYS 35 HB2 0.06 0.15 0.21 -0.04 1.87 2.25 2bwpB1 LYS 35 HB3 0.08 -0.11 0.05 -0.04 1.79 1.77 2bwpB1 LYS 35 HG2 0.07 0.01 0.10 -0.04 1.46 1.60 2bwpB1 LYS 35 HG3 0.07 0.01 0.06 -0.04 1.46 1.56 2bwpB1 LYS 35 HD2 0.06 0.04 0.03 -0.04 1.69 1.77 2bwpB1 LYS 35 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.59 2bwpB1 LYS 35 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 2bwpB1 LYS 35 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 2bwpB1 ALA 36 H 0.07 0.69 0.42 -0.55 8.40 9.03 2bwpB1 ALA 36 HA 0.05 0.07 0.54 -0.75 4.34 4.25 2bwpB1 ALA 36 HB3 0.02 -0.02 -0.20 -0.04 1.41 1.16 2bwpB1 GLN 37 H 0.07 0.63 0.25 -0.55 8.47 8.86 2bwpB1 GLN 37 HA 0.10 0.18 0.73 -0.75 4.36 4.61 2bwpB1 GLN 37 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 2bwpB1 GLN 37 HB3 0.05 -0.01 0.19 -0.04 2.02 2.21 2bwpB1 GLN 37 HG2 0.03 -0.03 -0.36 -0.04 2.40 2.00 2bwpB1 GLN 37 HG3 0.03 -0.01 -0.11 -0.04 2.39 2.26 2bwpB1 GLN 37 HE21 -0.00 0.01 -0.07 -0.04 6.97 6.86 2bwpB1 GLN 37 HE22 -0.01 0.00 -0.14 -0.04 7.69 7.51 2bwpB1 TRP 38 H 0.24 0.88 0.32 -0.55 7.97 8.86 2bwpB1 TRP 38 HA -0.05 0.16 0.97 -0.75 4.62 4.94 2bwpB1 TRP 38 HB2 -0.07 -0.05 -0.06 -0.04 3.23 3.01 2bwpB1 TRP 38 HB3 -0.02 0.07 0.09 -0.04 3.23 3.33 2bwpB1 TRP 38 HD1 -0.09 0.31 -0.08 -0.04 7.22 7.32 2bwpB1 TRP 38 HE1 -0.06 -0.02 -0.09 -0.04 10.20 9.99 2bwpB1 TRP 38 HE3 -0.00 0.06 -0.14 -0.04 7.59 7.46 2bwpB1 TRP 38 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 2bwpB1 TRP 38 HZ3 0.00 0.08 -0.15 -0.04 7.13 7.02 2bwpB1 TRP 38 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.12 2bwpB1 ASN 39 H 0.16 0.76 0.21 -0.55 8.53 9.12 2bwpB1 ASN 39 HA -0.22 0.16 0.72 -0.75 4.76 4.66 2bwpB1 ASN 39 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 2bwpB1 ASN 39 HB3 -0.07 0.02 0.01 -0.04 2.79 2.72 2bwpB1 ASN 39 HD21 0.01 -0.02 -0.14 -0.04 7.03 6.83 2bwpB1 ASN 39 HD22 0.03 -0.04 -0.17 -0.04 7.74 7.51 2bwpB1 ARG 40 H -0.71 0.50 0.13 -0.55 8.46 7.83 2bwpB1 ARG 40 HA -1.17 0.10 0.31 -0.75 4.34 2.84 2bwpB1 ARG 40 HB2 -0.52 -0.24 0.02 -0.04 1.90 1.12 2bwpB1 ARG 40 HB3 -0.83 0.03 0.07 -0.04 1.80 1.03 2bwpB1 ARG 40 HG2 -2.37 0.02 -0.13 -0.04 1.67 -0.85 2bwpB1 ARG 40 HG3 -0.72 0.07 -0.22 -0.04 1.67 0.76 2bwpB1 ARG 40 HD2 -0.48 -0.05 -0.05 -0.04 3.22 2.60 2bwpB1 ARG 40 HD3 -0.74 0.05 -0.08 -0.04 3.22 2.41 2bwpB1 PRO 41 HA -0.03 0.13 0.46 -0.51 4.44 4.49 2bwpB1 PRO 41 HB2 0.02 0.02 0.03 -0.04 2.28 2.32 2bwpB1 PRO 41 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 2bwpB1 PRO 41 HG2 0.16 0.05 0.08 -0.04 2.03 2.27 2bwpB1 PRO 41 HG3 0.15 0.08 0.11 -0.04 2.03 2.32 2bwpB1 PRO 41 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 2bwpB1 PRO 41 HD3 0.19 0.14 0.22 -0.04 3.65 4.16 2bwpB1 ASP 42 H -0.16 0.02 -0.45 -0.55 8.40 7.27 2bwpB1 ASP 42 HA -0.05 0.22 0.77 -0.75 4.63 4.81 2bwpB1 ASP 42 HB2 -0.06 0.03 0.12 -0.04 2.71 2.76 2bwpB1 ASP 42 HB3 -0.05 0.01 -0.01 -0.04 2.70 2.61 2bwpB1 GLY 43 H -0.15 0.54 -0.23 -0.55 8.43 8.05 2bwpB1 GLY 43 HA2 -0.09 0.04 0.25 -0.51 4.01 3.70 2bwpB1 GLY 43 HA3 -0.07 0.13 0.65 -0.51 4.01 4.21 2bwpB1 GLY 44 H -0.18 -0.07 -0.20 -0.55 8.43 7.43 2bwpB1 GLY 44 HA2 -0.10 0.14 0.57 -0.51 4.01 4.10 2bwpB1 GLY 44 HA3 -0.15 0.02 0.25 -0.51 4.01 3.62 2bwpB1 LYS 45 H -0.10 0.20 0.19 -0.55 8.42 8.17 2bwpB1 LYS 45 HA -0.16 0.34 0.96 -0.75 4.32 4.72 2bwpB1 LYS 45 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.84 2bwpB1 LYS 45 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 2bwpB1 LYS 45 HG2 -0.06 -0.01 -0.10 -0.04 1.46 1.25 2bwpB1 LYS 45 HG3 -0.09 0.08 -0.48 -0.04 1.46 0.92 2bwpB1 LYS 45 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.55 2bwpB1 LYS 45 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.52 2bwpB1 LYS 45 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.80 2bwpB1 LYS 45 HE3 -0.05 0.09 -0.09 -0.04 2.99 2.90 2bwpB1 GLN 46 H -0.01 0.42 0.26 -0.55 8.47 8.60 2bwpB1 GLN 46 HA 0.05 0.12 0.90 -0.75 4.36 4.68 2bwpB1 GLN 46 HB2 0.00 -0.01 -0.21 -0.04 2.15 1.90 2bwpB1 GLN 46 HB3 0.21 -0.04 0.03 -0.04 2.02 2.18 2bwpB1 GLN 46 HG2 0.24 0.15 -0.30 -0.04 2.40 2.45 2bwpB1 GLN 46 HG3 0.13 -0.01 0.04 -0.04 2.39 2.51 2bwpB1 GLN 46 HE21 0.25 0.12 -0.01 -0.04 6.97 7.29 2bwpB1 GLN 46 HE22 0.21 0.05 -0.03 -0.04 7.69 7.88 2bwpB1 ASP 47 H 0.09 0.15 0.17 -0.55 8.40 8.25 2bwpB1 ASP 47 HA 0.11 0.13 0.76 -0.75 4.63 4.88 2bwpB1 ASP 47 HB2 0.08 -0.01 0.19 -0.04 2.71 2.93 2bwpB1 ASP 47 HB3 0.09 0.06 0.02 -0.04 2.70 2.83 2bwpB1 ILE 48 H 0.13 0.67 0.48 -0.55 8.25 8.98 2bwpB1 ILE 48 HA 0.16 0.26 0.87 -0.75 4.18 4.72 2bwpB1 ILE 48 HB 0.13 -0.01 -0.11 -0.04 1.89 1.86 2bwpB1 ILE 48 HG12 0.15 0.09 -0.22 -0.04 1.49 1.48 2bwpB1 ILE 48 HG13 0.11 -0.09 -0.35 -0.04 1.21 0.84 2bwpB1 ILE 48 HG23 0.20 0.01 -0.27 -0.04 0.93 0.83 2bwpB1 ILE 48 HD13 -0.03 -0.03 -0.26 -0.04 0.88 0.52 2bwpB1 THR 49 H 0.21 0.76 0.28 -0.55 8.28 8.98 2bwpB1 THR 49 HA 0.08 0.15 0.86 -0.75 4.39 4.73 2bwpB1 THR 49 HB 0.43 0.05 0.17 -0.04 4.32 4.92 2bwpB1 THR 49 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 2bwpB1 VAL 50 H -0.01 0.68 0.21 -0.55 8.24 8.57 2bwpB1 VAL 50 HA 0.15 0.03 0.61 -0.75 4.13 4.17 2bwpB1 VAL 50 HB -0.11 0.01 0.18 -0.04 2.12 2.16 2bwpB1 VAL 50 HG13 -0.03 -0.08 -0.02 -0.04 0.97 0.80 2bwpB1 VAL 50 HG23 0.01 0.05 -0.07 -0.04 0.95 0.90 2bwpB1 TRP 51 H 0.11 0.59 0.39 -0.55 7.97 8.51 2bwpB1 TRP 51 HA 0.04 0.20 0.92 -0.75 4.62 5.02 2bwpB1 TRP 51 HB2 -0.01 0.14 -0.04 -0.04 3.23 3.27 2bwpB1 TRP 51 HB3 0.08 -0.05 0.09 -0.04 3.23 3.32 2bwpB1 TRP 51 HD1 0.12 0.09 -0.15 -0.04 7.22 7.24 2bwpB1 TRP 51 HE1 0.11 0.02 -0.10 -0.04 10.20 10.19 2bwpB1 TRP 51 HE3 -0.02 -0.11 -0.01 -0.04 7.59 7.42 2bwpB1 TRP 51 HZ2 0.03 -0.01 -0.39 -0.04 7.44 7.03 2bwpB1 TRP 51 HZ3 -0.23 0.01 -0.04 -0.04 7.13 6.83 2bwpB1 TRP 51 HH2 -0.12 -0.01 -0.06 -0.04 7.19 6.97 2bwpB1 CYS 52 H -0.10 -0.08 0.12 -0.55 8.50 7.90 2bwpB1 CYS 52 HA -0.03 0.38 1.10 -0.75 4.58 5.27 2bwpB1 CYS 52 HB2 -0.21 0.09 0.21 -0.04 2.97 3.01 2bwpB1 CYS 52 HB3 -0.32 0.02 -0.01 -0.04 2.97 2.61 2bwpB1 GLY 53 H -0.06 -0.01 -0.03 -0.55 8.43 7.78 2bwpB1 GLY 53 HA2 -0.11 0.05 0.37 -0.51 4.01 3.82 2bwpB1 GLY 53 HA3 -0.11 -0.02 0.27 -0.51 4.01 3.64 2bwpB1 ASN 54 H -0.18 0.09 0.14 -0.55 8.53 8.04 2bwpB1 ASN 54 HA -0.94 0.32 0.81 -0.75 4.76 4.19 2bwpB1 ASN 54 HB2 -0.20 0.01 0.09 -0.04 2.88 2.74 2bwpB1 ASN 54 HB3 -0.43 -0.13 0.15 -0.04 2.79 2.34 2bwpB1 ASN 54 HD21 0.08 0.07 -0.13 -0.04 7.03 7.00 2bwpB1 ASN 54 HD22 -0.23 0.28 -0.44 -0.04 7.74 7.32 2bwpB1 ASP 55 H -0.18 0.07 -0.13 -0.55 8.40 7.61 2bwpB1 ASP 55 HA -0.06 0.31 0.52 -0.75 4.63 4.64 2bwpB1 ASP 55 HB2 -0.07 0.07 0.12 -0.04 2.71 2.79 2bwpB1 ASP 55 HB3 -0.08 0.03 0.14 -0.04 2.70 2.75 2bwpB1 TYR 56 H -0.10 0.51 -0.46 -0.55 8.29 7.69 2bwpB1 TYR 56 HA 0.04 0.17 -0.09 -0.75 4.56 3.92 2bwpB1 TYR 56 HB2 -0.08 -0.12 -0.00 -0.04 3.06 2.81 2bwpB1 TYR 56 HB3 -0.12 0.10 -0.08 -0.04 2.98 2.84 2bwpB1 TYR 56 HD2 0.04 -0.04 -0.03 -0.04 7.15 7.08 2bwpB1 TYR 56 HE2 0.16 0.00 -0.00 -0.04 6.85 6.97 2bwpB1 LEU 57 H 0.09 -0.00 -0.33 -0.55 8.37 7.58 2bwpB1 LEU 57 HA 0.05 0.27 0.99 -0.75 4.35 4.90 2bwpB1 LEU 57 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 2bwpB1 LEU 57 HB3 0.03 0.02 0.15 -0.04 1.64 1.79 2bwpB1 LEU 57 HG -0.03 -0.15 -0.28 -0.04 1.64 1.14 2bwpB1 LEU 57 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.71 2bwpB1 LEU 57 HD23 -0.07 0.06 -0.12 -0.04 0.89 0.72 2bwpB1 GLY 58 H 0.09 0.52 -0.03 -0.55 8.43 8.46 2bwpB1 GLY 58 HA2 0.23 0.02 0.30 -0.51 4.01 4.05 2bwpB1 GLY 58 HA3 0.11 0.14 0.44 -0.51 4.01 4.18 2bwpB1 MET 59 H 0.09 0.09 -0.28 -0.55 8.47 7.82 2bwpB1 MET 59 HA 0.07 0.07 0.34 -0.75 4.52 4.25 2bwpB1 MET 59 HB2 0.08 0.02 -0.23 -0.04 2.15 1.98 2bwpB1 MET 59 HB3 0.07 0.07 -0.08 -0.04 2.03 2.04 2bwpB1 MET 59 HG2 0.05 -0.04 -0.05 -0.04 2.63 2.55 2bwpB1 MET 59 HG3 0.09 0.06 0.01 -0.04 2.56 2.67 2bwpB1 MET 59 HE3 -0.29 0.00 0.04 -0.04 2.10 1.80 2bwpB1 GLY 60 H 0.16 0.01 -0.26 -0.55 8.43 7.80 2bwpB1 GLY 60 HA2 0.10 0.27 0.45 -0.51 4.01 4.32 2bwpB1 GLY 60 HA3 0.25 -0.00 0.32 -0.51 4.01 4.07 2bwpB1 GLN 61 H -0.05 0.31 -0.47 -0.55 8.47 7.71 2bwpB1 GLN 61 HA -0.23 0.18 0.82 -0.75 4.36 4.38 2bwpB1 GLN 61 HB2 -0.63 -0.17 0.22 -0.04 2.15 1.52 2bwpB1 GLN 61 HB3 -1.73 -0.03 -0.04 -0.04 2.02 0.17 2bwpB1 GLN 61 HG2 -0.38 0.19 0.05 -0.04 2.40 2.22 2bwpB1 GLN 61 HG3 -0.31 0.07 -0.23 -0.04 2.39 1.89 2bwpB1 GLN 61 HE21 -0.10 0.13 -0.05 -0.04 6.97 6.92 2bwpB1 GLN 61 HE22 -0.11 0.10 -0.00 -0.04 7.69 7.63 2bwpB1 HIS 62 H 0.02 0.32 -0.09 -0.55 8.41 8.12 2bwpB1 HIS 62 HA -0.16 0.15 0.48 -0.75 4.63 4.35 2bwpB1 HIS 62 HB2 -0.13 0.06 0.20 -0.04 3.26 3.36 2bwpB1 HIS 62 HB3 -0.17 -0.14 0.13 -0.04 3.20 2.97 2bwpB1 HIS 62 HD2 -0.15 0.08 -0.00 -0.04 6.97 6.85 2bwpB1 HIS 62 HE1 -0.81 0.01 0.02 -0.04 7.75 6.92 2bwpB1 PRO 63 HA -0.09 0.09 0.33 -0.51 4.44 4.27 2bwpB1 PRO 63 HB2 -0.14 0.02 0.05 -0.04 2.28 2.17 2bwpB1 PRO 63 HB3 -0.11 0.06 0.12 -0.04 2.02 2.05 2bwpB1 PRO 63 HG2 -0.28 0.05 0.12 -0.04 2.03 1.88 2bwpB1 PRO 63 HG3 -0.22 0.12 0.15 -0.04 2.03 2.03 2bwpB1 PRO 63 HD2 -1.18 0.05 0.22 -0.04 3.68 2.73 2bwpB1 PRO 63 HD3 -0.58 0.20 0.30 -0.04 3.65 3.53 2bwpB1 VAL 64 H 0.12 0.15 -0.16 -0.55 8.24 7.80 2bwpB1 VAL 64 HA 0.01 0.09 0.41 -0.75 4.13 3.88 2bwpB1 VAL 64 HB 0.02 0.02 0.06 -0.04 2.12 2.18 2bwpB1 VAL 64 HG13 0.03 0.01 0.02 -0.04 0.97 0.98 2bwpB1 VAL 64 HG23 -0.17 0.01 -0.12 -0.04 0.95 0.63 2bwpB1 VAL 65 H 0.04 0.16 -0.32 -0.55 8.24 7.57 2bwpB1 VAL 65 HA -0.00 0.07 0.50 -0.75 4.13 3.95 2bwpB1 VAL 65 HB 0.02 0.17 0.13 -0.04 2.12 2.40 2bwpB1 VAL 65 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2bwpB1 VAL 65 HG23 -0.01 0.02 0.01 -0.04 0.95 0.92 2bwpB1 LEU 66 H -0.01 0.55 -0.09 -0.55 8.37 8.28 2bwpB1 LEU 66 HA -0.09 0.02 0.32 -0.75 4.35 3.85 2bwpB1 LEU 66 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 2bwpB1 LEU 66 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 2bwpB1 LEU 66 HG -0.04 0.10 -0.14 -0.04 1.64 1.51 2bwpB1 LEU 66 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.79 2bwpB1 LEU 66 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.77 2bwpB1 ALA 67 H 0.03 0.74 -0.08 -0.55 8.40 8.54 2bwpB1 ALA 67 HA 0.13 0.00 0.47 -0.75 4.34 4.19 2bwpB1 ALA 67 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 2bwpB1 ALA 68 H 0.02 0.46 -0.29 -0.55 8.40 8.04 2bwpB1 ALA 68 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 2bwpB1 ALA 68 HB3 0.03 0.02 0.02 -0.04 1.41 1.43 2bwpB1 MET 69 H -0.04 0.48 -0.20 -0.55 8.47 8.17 2bwpB1 MET 69 HA -0.08 -0.01 0.55 -0.75 4.52 4.23 2bwpB1 MET 69 HB2 -0.18 0.11 0.15 -0.04 2.15 2.19 2bwpB1 MET 69 HB3 -0.17 -0.07 -0.02 -0.04 2.03 1.74 2bwpB1 MET 69 HG2 -0.07 0.14 0.01 -0.04 2.63 2.67 2bwpB1 MET 69 HG3 -0.05 0.01 0.08 -0.04 2.56 2.56 2bwpB1 MET 69 HE3 -0.05 -0.02 -0.07 -0.04 2.10 1.91 2bwpB1 HIS 70 H -0.07 0.71 0.03 -0.55 8.41 8.53 2bwpB1 HIS 70 HA -0.02 -0.00 0.45 -0.75 4.63 4.30 2bwpB1 HIS 70 HB2 -0.02 0.10 0.18 -0.04 3.26 3.49 2bwpB1 HIS 70 HB3 -0.02 -0.03 0.01 -0.04 3.20 3.12 2bwpB1 HIS 70 HD2 -0.03 -0.02 -0.23 -0.04 6.97 6.65 2bwpB1 HIS 70 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2bwpB1 GLU 71 H 0.08 0.62 -0.16 -0.55 8.60 8.60 2bwpB1 GLU 71 HA 0.05 0.02 0.42 -0.75 4.29 4.02 2bwpB1 GLU 71 HB2 0.06 0.17 0.16 -0.04 2.09 2.44 2bwpB1 GLU 71 HB3 0.07 -0.04 -0.02 -0.04 1.99 1.96 2bwpB1 GLU 71 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 2bwpB1 GLU 71 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2bwpB1 ALA 72 H -0.01 0.53 -0.13 -0.55 8.40 8.24 2bwpB1 ALA 72 HA -0.06 -0.01 0.35 -0.75 4.34 3.86 2bwpB1 ALA 72 HB3 -0.31 0.00 0.03 -0.04 1.41 1.09 2bwpB1 LEU 73 H -0.05 0.57 -0.12 -0.55 8.37 8.21 2bwpB1 LEU 73 HA -0.06 0.15 0.44 -0.75 4.35 4.12 2bwpB1 LEU 73 HB2 0.01 0.16 0.18 -0.04 1.64 1.94 2bwpB1 LEU 73 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.53 2bwpB1 LEU 73 HG -0.08 0.12 0.07 -0.04 1.64 1.71 2bwpB1 LEU 73 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2bwpB1 LEU 73 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.77 2bwpB1 GLU 74 H 0.01 0.47 -0.18 -0.55 8.60 8.36 2bwpB1 GLU 74 HA 0.01 0.01 0.40 -0.75 4.29 3.96 2bwpB1 GLU 74 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 2bwpB1 GLU 74 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.92 2bwpB1 GLU 74 HG2 0.03 0.06 0.04 -0.04 2.34 2.42 2bwpB1 GLU 74 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 2bwpB1 ALA 75 H 0.01 0.39 -0.12 -0.55 8.40 8.14 2bwpB1 ALA 75 HA 0.04 0.05 0.55 -0.75 4.34 4.22 2bwpB1 ALA 75 HB3 0.10 -0.04 0.07 -0.04 1.41 1.51 2bwpB1 VAL 76 H -0.03 0.57 0.07 -0.55 8.24 8.30 2bwpB1 VAL 76 HA 0.02 0.24 1.10 -0.75 4.13 4.74 2bwpB1 VAL 76 HB 0.03 0.01 0.13 -0.04 2.12 2.24 2bwpB1 VAL 76 HG13 0.19 -0.04 -0.13 -0.04 0.97 0.95 2bwpB1 VAL 76 HG23 -0.17 0.02 -0.12 -0.04 0.95 0.65 2bwpB1 GLY 77 H -0.03 0.40 0.15 -0.55 8.43 8.41 2bwpB1 GLY 77 HA2 -0.02 0.09 0.38 -0.51 4.01 3.96 2bwpB1 GLY 77 HA3 -0.02 0.08 0.70 -0.51 4.01 4.26 2bwpB1 ALA 78 H -0.02 0.12 0.20 -0.55 8.40 8.16 2bwpB1 ALA 78 HA -0.04 0.06 0.33 -0.75 4.34 3.94 2bwpB1 ALA 78 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 2bwpB1 GLY 79 H -0.02 0.19 0.05 -0.55 8.43 8.11 2bwpB1 GLY 79 HA2 -0.01 0.10 0.87 -0.51 4.01 4.46 2bwpB1 GLY 79 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.78 2bwpB1 SER 80 H 0.03 0.17 0.13 -0.55 8.46 8.25 2bwpB1 SER 80 HA 0.05 0.16 0.65 -0.75 4.49 4.60 2bwpB1 SER 80 HB2 0.05 0.08 0.13 -0.04 3.95 4.17 2bwpB1 SER 80 HB3 0.14 0.09 0.05 -0.04 3.93 4.17 2bwpB1 GLY 81 H 0.01 -0.02 0.01 -0.55 8.43 7.89 2bwpB1 GLY 81 HA2 0.00 -0.04 0.26 -0.51 4.01 3.72 2bwpB1 GLY 81 HA3 0.00 0.20 0.51 -0.51 4.01 4.21 2bwpB1 GLY 82 H -0.01 0.06 -0.17 -0.55 8.43 7.76 2bwpB1 GLY 82 HA2 -0.02 0.04 0.46 -0.51 4.01 3.97 2bwpB1 GLY 82 HA3 -0.03 0.41 0.24 -0.51 4.01 4.13 2bwpB1 THR 83 H -0.05 0.17 0.09 -0.55 8.28 7.94 2bwpB1 THR 83 HA -0.13 0.20 0.71 -0.75 4.39 4.41 2bwpB1 THR 83 HB -0.19 0.22 0.19 -0.04 4.32 4.50 2bwpB1 THR 83 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 2bwpB1 ARG 84 H -0.31 0.36 0.13 -0.55 8.46 8.09 2bwpB1 ARG 84 HA -0.19 -0.01 0.06 -0.75 4.34 3.45 2bwpB1 ARG 84 HB2 -0.24 0.09 0.10 -0.04 1.90 1.81 2bwpB1 ARG 84 HB3 -0.03 0.01 0.01 -0.04 1.80 1.75 2bwpB1 ARG 84 HG2 -0.38 0.01 0.06 -0.04 1.67 1.32 2bwpB1 ARG 84 HG3 -0.14 0.05 0.05 -0.04 1.67 1.59 2bwpB1 ARG 84 HD2 -0.34 0.03 -0.22 -0.04 3.22 2.65 2bwpB1 ARG 84 HD3 -0.35 -0.03 0.01 -0.04 3.22 2.81 2bwpB1 ASN 85 H -0.13 0.11 -0.30 -0.55 8.53 7.67 2bwpB1 ASN 85 HA -0.05 0.13 0.52 -0.75 4.76 4.60 2bwpB1 ASN 85 HB2 -0.07 0.04 0.05 -0.04 2.88 2.86 2bwpB1 ASN 85 HB3 -0.10 -0.02 0.06 -0.04 2.79 2.70 2bwpB1 ASN 85 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.91 2bwpB1 ASN 85 HD22 -0.07 0.00 -0.05 -0.04 7.74 7.58 2bwpB1 ILE 86 H -0.07 0.03 -0.21 -0.55 8.25 7.45 2bwpB1 ILE 86 HA -0.03 0.23 0.74 -0.75 4.18 4.36 2bwpB1 ILE 86 HB -0.03 -0.12 0.23 -0.04 1.89 1.94 2bwpB1 ILE 86 HG12 -0.02 0.08 -0.08 -0.04 1.49 1.42 2bwpB1 ILE 86 HG13 -0.04 -0.12 -0.10 -0.04 1.21 0.91 2bwpB1 ILE 86 HG23 -0.01 0.03 0.01 -0.04 0.93 0.92 2bwpB1 ILE 86 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 2bwpB1 SER 87 H -0.03 0.35 -0.12 -0.55 8.46 8.10 2bwpB1 SER 87 HA -0.02 0.03 0.26 -0.75 4.49 4.01 2bwpB1 SER 87 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.98 2bwpB1 SER 87 HB3 -0.01 -0.08 -0.34 -0.04 3.93 3.46 2bwpB1 GLY 88 H -0.07 0.37 -0.51 -0.55 8.43 7.67 2bwpB1 GLY 88 HA2 -0.04 0.21 0.53 -0.51 4.01 4.21 2bwpB1 GLY 88 HA3 -0.10 0.04 -0.16 -0.51 4.01 3.28 2bwpB1 THR 89 H -0.08 0.17 -0.16 -0.55 8.28 7.66 2bwpB1 THR 89 HA -0.25 -0.01 0.77 -0.75 4.39 4.15 2bwpB1 THR 89 HB -0.04 0.04 0.15 -0.04 4.32 4.43 2bwpB1 THR 89 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.04 2bwpB1 THR 90 H 0.16 0.11 0.18 -0.55 8.28 8.17 2bwpB1 THR 90 HA 0.10 0.35 0.91 -0.75 4.39 4.99 2bwpB1 THR 90 HB 0.25 -0.01 0.15 -0.04 4.32 4.67 2bwpB1 THR 90 HG23 0.18 0.12 -0.20 -0.04 1.22 1.28 2bwpB1 ALA 91 H 0.07 0.28 0.15 -0.55 8.40 8.35 2bwpB1 ALA 91 HA -0.01 0.10 0.35 -0.75 4.34 4.03 2bwpB1 ALA 91 HB3 -0.15 0.05 0.08 -0.04 1.41 1.35 2bwpB1 TYR 92 H 0.12 0.12 -0.15 -0.55 8.29 7.84 2bwpB1 TYR 92 HA -0.04 0.11 0.36 -0.75 4.56 4.23 2bwpB1 TYR 92 HB2 -0.14 -0.02 0.05 -0.04 3.06 2.91 2bwpB1 TYR 92 HB3 -0.14 0.06 -0.02 -0.04 2.98 2.84 2bwpB1 TYR 92 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 2bwpB1 TYR 92 HE2 -0.01 0.06 -0.02 -0.04 6.85 6.84 2bwpB1 HIS 93 H 0.22 0.15 -0.32 -0.55 8.41 7.91 2bwpB1 HIS 93 HA 0.05 0.05 0.40 -0.75 4.63 4.37 2bwpB1 HIS 93 HB2 0.04 0.12 0.18 -0.04 3.26 3.57 2bwpB1 HIS 93 HB3 0.04 0.00 0.02 -0.04 3.20 3.22 2bwpB1 HIS 93 HD2 0.03 -0.07 0.00 -0.04 6.97 6.88 2bwpB1 HIS 93 HE1 0.02 0.04 -0.00 -0.04 7.75 7.77 2bwpB1 ARG 94 H 0.11 0.41 -0.07 -0.55 8.46 8.37 2bwpB1 ARG 94 HA 0.04 0.04 0.44 -0.75 4.34 4.11 2bwpB1 ARG 94 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 2bwpB1 ARG 94 HB3 0.00 0.05 0.06 -0.04 1.80 1.87 2bwpB1 ARG 94 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 2bwpB1 ARG 94 HG3 0.02 0.01 0.01 -0.04 1.67 1.66 2bwpB1 ARG 94 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 2bwpB1 ARG 94 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 2bwpB1 ARG 95 H -0.01 0.67 -0.09 -0.55 8.46 8.48 2bwpB1 ARG 95 HA -0.03 0.04 0.43 -0.75 4.34 4.02 2bwpB1 ARG 95 HB2 -0.06 0.13 0.14 -0.04 1.90 2.07 2bwpB1 ARG 95 HB3 -0.05 -0.01 -0.05 -0.04 1.80 1.65 2bwpB1 ARG 95 HG2 -0.05 -0.01 0.02 -0.04 1.67 1.59 2bwpB1 ARG 95 HG3 -0.08 0.00 0.02 -0.04 1.67 1.57 2bwpB1 ARG 95 HD2 -0.09 0.00 -0.05 -0.04 3.22 3.05 2bwpB1 ARG 95 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.08 2bwpB1 LEU 96 H -0.00 0.54 -0.16 -0.55 8.37 8.20 2bwpB1 LEU 96 HA -0.06 0.00 0.44 -0.75 4.35 3.98 2bwpB1 LEU 96 HB2 -0.02 0.10 0.12 -0.04 1.64 1.80 2bwpB1 LEU 96 HB3 0.00 0.07 0.19 -0.04 1.64 1.86 2bwpB1 LEU 96 HG -0.03 -0.03 -0.33 -0.04 1.64 1.21 2bwpB1 LEU 96 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.72 2bwpB1 LEU 96 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2bwpB1 GLU 97 H 0.01 0.63 -0.15 -0.55 8.60 8.55 2bwpB1 GLU 97 HA -0.05 -0.05 0.41 -0.75 4.29 3.84 2bwpB1 GLU 97 HB2 0.02 0.11 0.17 -0.04 2.09 2.34 2bwpB1 GLU 97 HB3 0.00 0.00 0.00 -0.04 1.99 1.95 2bwpB1 GLU 97 HG2 0.03 -0.12 -0.31 -0.04 2.34 1.90 2bwpB1 GLU 97 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.30 2bwpB1 ALA 98 H -0.03 0.56 -0.16 -0.55 8.40 8.22 2bwpB1 ALA 98 HA -0.03 0.03 0.49 -0.75 4.34 4.08 2bwpB1 ALA 98 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2bwpB1 GLU 99 H -0.07 0.46 -0.26 -0.55 8.60 8.18 2bwpB1 GLU 99 HA -0.08 0.03 0.27 -0.75 4.29 3.76 2bwpB1 GLU 99 HB2 -0.08 0.11 0.12 -0.04 2.09 2.20 2bwpB1 GLU 99 HB3 -0.13 0.08 0.12 -0.04 1.99 2.02 2bwpB1 GLU 99 HG2 -0.11 0.03 0.05 -0.04 2.34 2.27 2bwpB1 GLU 99 HG3 -0.14 -0.04 -0.12 -0.04 2.34 1.99 2bwpB1 ILE 100 H -0.16 0.46 -0.20 -0.55 8.25 7.80 2bwpB1 ILE 100 HA -0.29 0.02 0.40 -0.75 4.18 3.55 2bwpB1 ILE 100 HB -0.24 0.11 0.06 -0.04 1.89 1.78 2bwpB1 ILE 100 HG12 -0.60 -0.07 -0.12 -0.04 1.49 0.65 2bwpB1 ILE 100 HG13 -0.28 0.16 -0.00 -0.04 1.21 1.05 2bwpB1 ILE 100 HG23 -0.69 -0.02 -0.26 -0.04 0.93 -0.09 2bwpB1 ILE 100 HD13 -0.26 -0.04 -0.24 -0.04 0.88 0.30 2bwpB1 ALA 101 H -0.08 0.63 -0.15 -0.55 8.40 8.25 2bwpB1 ALA 101 HA 0.02 -0.05 0.21 -0.75 4.34 3.76 2bwpB1 ALA 101 HB3 -0.01 0.06 -0.17 -0.04 1.41 1.25 2bwpB1 GLY 102 H -0.06 0.59 -0.33 -0.55 8.43 8.07 2bwpB1 GLY 102 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.76 2bwpB1 GLY 102 HA3 -0.06 0.06 0.23 -0.51 4.01 3.73 2bwpB1 LEU 103 H -0.15 0.45 -0.18 -0.55 8.37 7.95 2bwpB1 LEU 103 HA -0.17 0.02 0.46 -0.75 4.35 3.91 2bwpB1 LEU 103 HB2 -0.22 0.07 0.10 -0.04 1.64 1.54 2bwpB1 LEU 103 HB3 -0.39 0.05 0.16 -0.04 1.64 1.43 2bwpB1 LEU 103 HG -0.51 -0.08 -0.15 -0.04 1.64 0.85 2bwpB1 LEU 103 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2bwpB1 LEU 103 HD23 -0.18 -0.03 -0.06 -0.04 0.89 0.58 2bwpB1 HIS 104 H -0.15 0.52 -0.18 -0.55 8.41 8.06 2bwpB1 HIS 104 HA -0.27 0.06 0.59 -0.75 4.63 4.26 2bwpB1 HIS 104 HB2 -0.12 0.05 -0.02 -0.04 3.26 3.13 2bwpB1 HIS 104 HB3 -0.44 -0.02 0.05 -0.04 3.20 2.75 2bwpB1 HIS 104 HD2 -0.12 0.05 -0.14 -0.04 6.97 6.71 2bwpB1 HIS 104 HE1 -0.20 0.03 0.02 -0.04 7.75 7.56 2bwpB1 GLN 105 H -0.03 0.30 -0.52 -0.55 8.47 7.68 2bwpB1 GLN 105 HA 0.02 0.04 0.26 -0.75 4.36 3.92 2bwpB1 GLN 105 HB2 0.06 -0.00 -0.30 -0.04 2.15 1.87 2bwpB1 GLN 105 HB3 0.06 -0.06 0.17 -0.04 2.02 2.15 2bwpB1 GLN 105 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2bwpB1 GLN 105 HG3 -0.01 0.19 -0.03 -0.04 2.39 2.50 2bwpB1 GLN 105 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 2bwpB1 GLN 105 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2bwpB1 LYS 106 H 0.05 0.56 -0.06 -0.55 8.42 8.42 2bwpB1 LYS 106 HA 0.09 0.17 0.77 -0.75 4.32 4.59 2bwpB1 LYS 106 HB2 0.10 -0.02 -0.02 -0.04 1.87 1.89 2bwpB1 LYS 106 HB3 0.10 0.01 0.02 -0.04 1.79 1.88 2bwpB1 LYS 106 HG2 0.22 0.15 -0.49 -0.04 1.46 1.30 2bwpB1 LYS 106 HG3 0.26 -0.09 -0.30 -0.04 1.46 1.28 2bwpB1 LYS 106 HD2 0.13 -0.18 -0.09 -0.04 1.69 1.51 2bwpB1 LYS 106 HD3 0.16 0.20 -0.18 -0.04 1.68 1.81 2bwpB1 LYS 106 HE2 0.53 -0.08 -0.10 -0.04 2.99 3.30 2bwpB1 LYS 106 HE3 0.16 0.00 -0.10 -0.04 2.99 3.02 2bwpB1 GLU 107 H 0.05 0.11 0.12 -0.55 8.60 8.34 2bwpB1 GLU 107 HA 0.02 0.13 0.48 -0.75 4.29 4.17 2bwpB1 GLU 107 HB2 0.04 -0.21 0.31 -0.04 2.09 2.19 2bwpB1 GLU 107 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 2bwpB1 GLU 107 HG2 0.02 0.09 0.08 -0.04 2.34 2.50 2bwpB1 GLU 107 HG3 0.04 0.08 0.11 -0.04 2.34 2.53 2bwpB1 ALA 108 H 0.04 0.39 -0.01 -0.55 8.40 8.28 2bwpB1 ALA 108 HA 0.01 0.19 0.81 -0.75 4.34 4.60 2bwpB1 ALA 108 HB3 0.02 0.01 -0.27 -0.04 1.41 1.13 2bwpB1 ALA 109 H 0.01 0.30 0.20 -0.55 8.40 8.36 2bwpB1 ALA 109 HA 0.08 0.17 0.81 -0.75 4.34 4.64 2bwpB1 ALA 109 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 2bwpB1 LEU 110 H 0.16 0.65 0.33 -0.55 8.37 8.96 2bwpB1 LEU 110 HA 0.01 0.14 0.91 -0.75 4.35 4.66 2bwpB1 LEU 110 HB2 -0.06 0.03 -0.20 -0.04 1.64 1.36 2bwpB1 LEU 110 HB3 0.10 -0.08 0.06 -0.04 1.64 1.69 2bwpB1 LEU 110 HG -0.44 0.08 -0.16 -0.04 1.64 1.08 2bwpB1 LEU 110 HD13 -0.54 0.01 0.02 -0.04 0.93 0.38 2bwpB1 LEU 110 HD23 -0.44 0.00 -0.12 -0.04 0.89 0.29 2bwpB1 VAL 111 H 0.07 0.19 0.16 -0.55 8.24 8.12 2bwpB1 VAL 111 HA 0.28 0.19 0.99 -0.75 4.13 4.83 2bwpB1 VAL 111 HB 0.14 -0.02 0.13 -0.04 2.12 2.32 2bwpB1 VAL 111 HG13 0.15 0.01 -0.07 -0.04 0.97 1.02 2bwpB1 VAL 111 HG23 0.11 -0.01 -0.15 -0.04 0.95 0.86 2bwpB1 PHE 112 H 0.38 0.78 0.40 -0.55 8.34 9.35 2bwpB1 PHE 112 HA 0.13 0.26 0.79 -0.75 4.62 5.04 2bwpB1 PHE 112 HB2 0.08 -0.03 -0.11 -0.04 3.15 3.06 2bwpB1 PHE 112 HB3 0.09 -0.12 0.02 -0.04 3.06 3.01 2bwpB1 PHE 112 HD2 0.15 0.03 -0.20 -0.04 7.28 7.22 2bwpB1 PHE 112 HE2 0.16 -0.02 -0.19 -0.04 7.38 7.29 2bwpB1 PHE 112 HZ 0.08 0.05 -0.18 -0.04 7.32 7.23 2bwpB1 SER 113 H 0.22 0.28 0.14 -0.55 8.46 8.55 2bwpB1 SER 113 HA 0.11 0.11 0.41 -0.75 4.49 4.36 2bwpB1 SER 113 HB2 0.12 -0.09 0.01 -0.04 3.95 3.95 2bwpB1 SER 113 HB3 0.15 0.03 0.04 -0.04 3.93 4.11 2bwpB1 SER 114 H 0.10 0.23 -0.28 -0.55 8.46 7.97 2bwpB1 SER 114 HA -0.28 0.07 0.39 -0.75 4.49 3.91 2bwpB1 SER 114 HB2 -0.10 -0.02 0.11 -0.04 3.95 3.89 2bwpB1 SER 114 HB3 -0.15 0.28 -0.21 -0.04 3.93 3.81 2bwpB1 ALA 115 H -0.10 0.23 0.04 -0.55 8.40 8.03 2bwpB1 ALA 115 HA -0.11 0.15 0.58 -0.75 4.34 4.21 2bwpB1 ALA 115 HB3 -0.14 0.04 0.02 -0.04 1.41 1.30 2bwpB1 TYR 116 H 0.08 0.09 -0.15 -0.55 8.29 7.76 2bwpB1 TYR 116 HA 0.00 0.04 0.37 -0.75 4.56 4.21 2bwpB1 TYR 116 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 2bwpB1 TYR 116 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 2bwpB1 TYR 116 HD2 0.07 -0.02 -0.22 -0.04 7.15 6.94 2bwpB1 TYR 116 HE2 -0.01 0.05 -0.11 -0.04 6.85 6.73 2bwpB1 ASN 117 H 0.14 0.03 -0.30 -0.55 8.53 7.85 2bwpB1 ASN 117 HA 0.11 0.11 0.35 -0.75 4.76 4.57 2bwpB1 ASN 117 HB2 0.13 -0.10 0.05 -0.04 2.88 2.93 2bwpB1 ASN 117 HB3 0.18 0.12 -0.06 -0.04 2.79 2.98 2bwpB1 ASN 117 HD21 0.13 0.09 -0.05 -0.04 7.03 7.15 2bwpB1 ASN 117 HD22 0.21 0.01 -0.04 -0.04 7.74 7.87 2bwpB1 ALA 118 H -0.23 0.33 -0.28 -0.55 8.40 7.68 2bwpB1 ALA 118 HA -1.93 0.06 0.20 -0.75 4.34 1.91 2bwpB1 ALA 118 HB3 -0.30 0.02 -0.06 -0.04 1.41 1.03 2bwpB1 ASN 119 H -0.19 0.49 -0.25 -0.55 8.53 8.03 2bwpB1 ASN 119 HA 0.00 0.03 0.34 -0.75 4.76 4.38 2bwpB1 ASN 119 HB2 -0.17 0.07 0.04 -0.04 2.88 2.78 2bwpB1 ASN 119 HB3 -0.15 0.05 -0.38 -0.04 2.79 2.27 2bwpB1 ASN 119 HD21 -0.03 -0.09 -0.07 -0.04 7.03 6.80 2bwpB1 ASN 119 HD22 -0.05 -0.08 -0.13 -0.04 7.74 7.44 2bwpB1 ASP 120 H -0.23 0.46 -0.06 -0.55 8.40 8.03 2bwpB1 ASP 120 HA -0.15 0.05 0.42 -0.75 4.63 4.19 2bwpB1 ASP 120 HB2 -0.27 0.02 0.11 -0.04 2.71 2.53 2bwpB1 ASP 120 HB3 -0.04 -0.04 0.13 -0.04 2.70 2.71 2bwpB1 ALA 121 H -0.12 0.69 -0.07 -0.55 8.40 8.36 2bwpB1 ALA 121 HA 0.05 0.03 0.30 -0.75 4.34 3.97 2bwpB1 ALA 121 HB3 0.09 -0.02 -0.04 -0.04 1.41 1.40 2bwpB1 THR 122 H -0.12 0.45 -0.28 -0.55 8.28 7.78 2bwpB1 THR 122 HA 0.08 0.03 0.33 -0.75 4.39 4.07 2bwpB1 THR 122 HB 0.10 0.03 0.11 -0.04 4.32 4.52 2bwpB1 THR 122 HG23 0.20 -0.01 -0.14 -0.04 1.22 1.22 2bwpB1 LEU 123 H -0.11 0.59 -0.02 -0.55 8.37 8.28 2bwpB1 LEU 123 HA -0.14 -0.01 0.21 -0.75 4.35 3.67 2bwpB1 LEU 123 HB2 -0.17 0.04 0.00 -0.04 1.64 1.47 2bwpB1 LEU 123 HB3 -0.18 0.06 -0.20 -0.04 1.64 1.28 2bwpB1 LEU 123 HG -0.56 -0.06 0.03 -0.04 1.64 1.02 2bwpB1 LEU 123 HD13 -0.32 -0.01 -0.05 -0.04 0.93 0.51 2bwpB1 LEU 123 HD23 -0.79 -0.01 -0.11 -0.04 0.89 -0.06 2bwpB1 SER 124 H -0.05 0.36 -0.21 -0.55 8.46 8.02 2bwpB1 SER 124 HA -0.02 0.19 0.55 -0.75 4.49 4.45 2bwpB1 SER 124 HB2 0.01 -0.09 0.04 -0.04 3.95 3.87 2bwpB1 SER 124 HB3 -0.02 0.18 0.21 -0.04 3.93 4.26 2bwpB1 THR 125 H 0.02 0.49 -0.14 -0.55 8.28 8.11 2bwpB1 THR 125 HA 0.02 0.03 0.44 -0.75 4.39 4.13 2bwpB1 THR 125 HB 0.06 0.07 0.17 -0.04 4.32 4.59 2bwpB1 THR 125 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.09 2bwpB1 LEU 126 H 0.01 0.59 -0.24 -0.55 8.37 8.19 2bwpB1 LEU 126 HA -0.05 -0.04 0.36 -0.75 4.35 3.86 2bwpB1 LEU 126 HB2 0.06 0.18 0.01 -0.04 1.64 1.85 2bwpB1 LEU 126 HB3 0.24 -0.02 -0.07 -0.04 1.64 1.75 2bwpB1 LEU 126 HG 0.09 0.13 -0.04 -0.04 1.64 1.78 2bwpB1 LEU 126 HD13 0.14 -0.03 -0.17 -0.04 0.93 0.83 2bwpB1 LEU 126 HD23 0.23 -0.03 -0.07 -0.04 0.89 0.98 2bwpB1 ARG 127 H 0.00 0.35 -0.42 -0.55 8.46 7.84 2bwpB1 ARG 127 HA 0.05 0.07 0.33 -0.75 4.34 4.03 2bwpB1 ARG 127 HB2 -0.00 0.15 0.09 -0.04 1.90 2.10 2bwpB1 ARG 127 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 2bwpB1 ARG 127 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.55 2bwpB1 ARG 127 HG3 -0.01 0.08 0.04 -0.04 1.67 1.74 2bwpB1 ARG 127 HD2 -0.01 -0.08 -0.11 -0.04 3.22 2.98 2bwpB1 ARG 127 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.02 2bwpB1 VAL 128 H -0.04 0.25 -0.32 -0.55 8.24 7.57 2bwpB1 VAL 128 HA -0.05 0.03 0.43 -0.75 4.13 3.78 2bwpB1 VAL 128 HB -0.08 0.19 0.16 -0.04 2.12 2.35 2bwpB1 VAL 128 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.63 2bwpB1 VAL 128 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 2bwpB1 LEU 129 H -0.23 0.40 -0.09 -0.55 8.37 7.91 2bwpB1 LEU 129 HA -0.43 0.03 0.54 -0.75 4.35 3.73 2bwpB1 LEU 129 HB2 -0.79 0.05 0.02 -0.04 1.64 0.87 2bwpB1 LEU 129 HB3 -0.80 -0.08 0.01 -0.04 1.64 0.73 2bwpB1 LEU 129 HG -0.31 0.19 -0.06 -0.04 1.64 1.42 2bwpB1 LEU 129 HD13 -0.18 -0.04 -0.21 -0.04 0.93 0.45 2bwpB1 LEU 129 HD23 -0.54 -0.00 -0.08 -0.04 0.89 0.23 2bwpB1 PHE 130 H -0.08 0.50 -0.33 -0.55 8.34 7.88 2bwpB1 PHE 130 HA -0.03 0.18 0.92 -0.75 4.62 4.93 2bwpB1 PHE 130 HB2 -0.01 0.03 0.10 -0.04 3.15 3.23 2bwpB1 PHE 130 HB3 -0.00 0.00 0.04 -0.04 3.06 3.06 2bwpB1 PHE 130 HD2 -0.01 0.07 -0.04 -0.04 7.28 7.26 2bwpB1 PHE 130 HE2 0.01 -0.07 -0.06 -0.04 7.38 7.22 2bwpB1 PHE 130 HZ 0.01 -0.11 -0.07 -0.04 7.32 7.11 2bwpB1 PRO 131 HA 0.02 0.07 0.39 -0.51 4.44 4.41 2bwpB1 PRO 131 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 2bwpB1 PRO 131 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2bwpB1 PRO 131 HG2 0.01 -0.05 0.06 -0.04 2.03 2.01 2bwpB1 PRO 131 HG3 -0.02 0.07 0.06 -0.04 2.03 2.11 2bwpB1 PRO 131 HD2 0.05 0.05 0.08 -0.04 3.68 3.83 2bwpB1 PRO 131 HD3 -0.05 0.26 -0.48 -0.04 3.65 3.34 2bwpB1 GLY 132 H 0.02 0.12 0.23 -0.55 8.43 8.26 2bwpB1 GLY 132 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2bwpB1 GLY 132 HA3 0.02 0.03 0.56 -0.51 4.01 4.11 2bwpB1 LEU 133 H 0.05 0.29 0.00 -0.55 8.37 8.16 2bwpB1 LEU 133 HA 0.03 0.20 0.35 -0.75 4.35 4.18 2bwpB1 LEU 133 HB2 0.14 0.22 0.06 -0.04 1.64 2.02 2bwpB1 LEU 133 HB3 0.05 -0.11 0.02 -0.04 1.64 1.57 2bwpB1 LEU 133 HG 0.02 0.00 -0.56 -0.04 1.64 1.07 2bwpB1 LEU 133 HD13 0.01 0.00 -0.43 -0.04 0.93 0.47 2bwpB1 LEU 133 HD23 0.09 -0.03 -0.31 -0.04 0.89 0.61 2bwpB1 ILE 134 H 0.00 0.65 0.35 -0.55 8.25 8.70 2bwpB1 ILE 134 HA -0.13 0.27 0.85 -0.75 4.18 4.42 2bwpB1 ILE 134 HB -0.03 -0.02 0.11 -0.04 1.89 1.92 2bwpB1 ILE 134 HG12 -0.08 -0.08 -0.03 -0.04 1.49 1.27 2bwpB1 ILE 134 HG13 -0.02 0.25 -0.04 -0.04 1.21 1.36 2bwpB1 ILE 134 HG23 -0.55 -0.05 -0.25 -0.04 0.93 0.05 2bwpB1 ILE 134 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2bwpB1 ILE 135 H -0.16 0.58 0.19 -0.55 8.25 8.31 2bwpB1 ILE 135 HA -0.00 0.24 1.03 -0.75 4.18 4.69 2bwpB1 ILE 135 HB -0.08 0.04 0.13 -0.04 1.89 1.94 2bwpB1 ILE 135 HG12 -0.01 -0.03 -0.20 -0.04 1.49 1.20 2bwpB1 ILE 135 HG13 -0.04 0.17 -0.20 -0.04 1.21 1.10 2bwpB1 ILE 135 HG23 -0.02 -0.05 -0.22 -0.04 0.93 0.59 2bwpB1 ILE 135 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.67 2bwpB1 TYR 136 H 0.26 0.79 0.42 -0.55 8.29 9.21 2bwpB1 TYR 136 HA 0.09 0.26 0.97 -0.75 4.56 5.13 2bwpB1 TYR 136 HB2 0.05 -0.09 0.17 -0.04 3.06 3.14 2bwpB1 TYR 136 HB3 0.11 -0.07 0.02 -0.04 2.98 3.00 2bwpB1 TYR 136 HD2 -0.04 0.05 -0.09 -0.04 7.15 7.02 2bwpB1 TYR 136 HE2 -0.09 0.05 -0.23 -0.04 6.85 6.54 2bwpB1 SER 137 H 0.16 0.74 0.38 -0.55 8.46 9.20 2bwpB1 SER 137 HA 0.13 0.25 1.06 -0.75 4.49 5.18 2bwpB1 SER 137 HB2 0.00 0.04 -0.22 -0.04 3.95 3.73 2bwpB1 SER 137 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.88 2bwpB1 ASP 138 H -0.10 0.39 0.31 -0.55 8.40 8.46 2bwpB1 ASP 138 HA -1.54 0.16 0.57 -0.75 4.63 3.06 2bwpB1 ASP 138 HB2 -0.05 0.08 0.19 -0.04 2.71 2.88 2bwpB1 ASP 138 HB3 0.12 -0.06 0.20 -0.04 2.70 2.91 2bwpB1 SER 139 H -0.32 0.49 0.23 -0.55 8.46 8.31 2bwpB1 SER 139 HA -0.09 0.13 0.26 -0.75 4.49 4.04 2bwpB1 SER 139 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 2bwpB1 SER 139 HB3 -0.05 0.13 -0.01 -0.04 3.93 3.97 2bwpB1 LEU 140 H -0.03 -0.07 -0.33 -0.55 8.37 7.39 2bwpB1 LEU 140 HA -0.04 0.36 0.96 -0.75 4.35 4.87 2bwpB1 LEU 140 HB2 -0.42 -0.11 0.04 -0.04 1.64 1.11 2bwpB1 LEU 140 HB3 -0.13 -0.03 0.15 -0.04 1.64 1.59 2bwpB1 LEU 140 HG -0.22 -0.09 -0.12 -0.04 1.64 1.17 2bwpB1 LEU 140 HD13 -0.50 -0.00 -0.01 -0.04 0.93 0.38 2bwpB1 LEU 140 HD23 -0.08 0.07 -0.03 -0.04 0.89 0.81 2bwpB1 ASN 141 H 0.04 0.66 -0.29 -0.55 8.53 8.39 2bwpB1 ASN 141 HA 0.21 -0.15 0.43 -0.75 4.76 4.51 2bwpB1 ASN 141 HB2 0.01 0.22 0.03 -0.04 2.88 3.09 2bwpB1 ASN 141 HB3 0.03 -0.05 -0.06 -0.04 2.79 2.67 2bwpB1 ASN 141 HD21 0.12 0.51 0.16 -0.04 7.03 7.78 2bwpB1 ASN 141 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 2bwpB1 HIS 142 H 0.16 -0.02 0.15 -0.55 8.41 8.16 2bwpB1 HIS 142 HA 0.01 0.19 0.46 -0.75 4.63 4.55 2bwpB1 HIS 142 HB2 0.01 0.03 0.17 -0.04 3.26 3.43 2bwpB1 HIS 142 HB3 -0.03 -0.13 0.05 -0.04 3.20 3.05 2bwpB1 HIS 142 HD2 0.04 0.12 0.09 -0.04 6.97 7.18 2bwpB1 HIS 142 HE1 0.20 0.03 0.01 -0.04 7.75 7.94 2bwpB1 ALA 143 H -0.67 0.22 0.15 -0.55 8.40 7.55 2bwpB1 ALA 143 HA -0.17 0.16 0.39 -0.75 4.34 3.96 2bwpB1 ALA 143 HB3 -0.21 0.04 0.07 -0.04 1.41 1.27 2bwpB1 SER 144 H -0.19 0.05 -0.22 -0.55 8.46 7.56 2bwpB1 SER 144 HA -0.91 0.11 0.29 -0.75 4.49 3.23 2bwpB1 SER 144 HB2 -0.53 0.14 0.09 -0.04 3.95 3.61 2bwpB1 SER 144 HB3 -0.36 -0.05 0.08 -0.04 3.93 3.56 2bwpB1 MET 145 H -0.05 0.19 -0.41 -0.55 8.47 7.65 2bwpB1 MET 145 HA -0.15 0.08 0.35 -0.75 4.52 4.05 2bwpB1 MET 145 HB2 -0.02 0.14 0.00 -0.04 2.15 2.23 2bwpB1 MET 145 HB3 -0.07 0.08 -0.09 -0.04 2.03 1.90 2bwpB1 MET 145 HG2 -0.04 0.04 -0.09 -0.04 2.63 2.50 2bwpB1 MET 145 HG3 0.02 -0.14 -0.05 -0.04 2.56 2.34 2bwpB1 MET 145 HE3 0.05 -0.03 0.02 -0.04 2.10 2.09 2bwpB1 ILE 146 H -0.08 0.40 -0.15 -0.55 8.25 7.87 2bwpB1 ILE 146 HA -0.06 0.05 0.28 -0.75 4.18 3.69 2bwpB1 ILE 146 HB -0.08 -0.00 0.08 -0.04 1.89 1.85 2bwpB1 ILE 146 HG12 -0.04 -0.01 -0.09 -0.04 1.49 1.30 2bwpB1 ILE 146 HG13 -0.05 0.01 -0.21 -0.04 1.21 0.92 2bwpB1 ILE 146 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 2bwpB1 ILE 146 HD13 -0.05 0.00 -0.11 -0.04 0.88 0.68 2bwpB1 GLU 147 H -0.11 0.71 -0.12 -0.55 8.60 8.54 2bwpB1 GLU 147 HA -0.04 0.04 0.30 -0.75 4.29 3.84 2bwpB1 GLU 147 HB2 -0.18 0.01 0.03 -0.04 2.09 1.91 2bwpB1 GLU 147 HB3 -0.03 -0.02 -0.06 -0.04 1.99 1.84 2bwpB1 GLU 147 HG2 -0.03 0.05 -0.02 -0.04 2.34 2.30 2bwpB1 GLU 147 HG3 0.10 -0.10 -0.10 -0.04 2.34 2.19 2bwpB1 GLY 148 H -0.15 0.39 -0.28 -0.55 8.43 7.84 2bwpB1 GLY 148 HA2 -0.07 0.03 0.51 -0.51 4.01 3.97 2bwpB1 GLY 148 HA3 -0.13 0.02 0.32 -0.51 4.01 3.72 2bwpB1 ILE 149 H -0.10 0.54 -0.18 -0.55 8.25 7.96 2bwpB1 ILE 149 HA -0.07 0.06 0.27 -0.75 4.18 3.68 2bwpB1 ILE 149 HB -0.07 0.07 0.10 -0.04 1.89 1.94 2bwpB1 ILE 149 HG12 -0.10 0.00 -0.10 -0.04 1.49 1.26 2bwpB1 ILE 149 HG13 -0.14 -0.04 -0.06 -0.04 1.21 0.94 2bwpB1 ILE 149 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 2bwpB1 ILE 149 HD13 -0.08 -0.07 -0.26 -0.04 0.88 0.44 2bwpB1 LYS 150 H -0.05 0.36 -0.18 -0.55 8.42 8.00 2bwpB1 LYS 150 HA -0.03 0.18 0.53 -0.75 4.32 4.24 2bwpB1 LYS 150 HB2 -0.02 -0.01 -0.09 -0.04 1.87 1.71 2bwpB1 LYS 150 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 2bwpB1 LYS 150 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.29 2bwpB1 LYS 150 HG3 -0.04 0.18 -0.05 -0.04 1.46 1.51 2bwpB1 LYS 150 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 2bwpB1 LYS 150 HD3 -0.02 -0.08 -0.12 -0.04 1.68 1.43 2bwpB1 LYS 150 HE2 -0.02 -0.02 -0.24 -0.04 2.99 2.67 2bwpB1 LYS 150 HE3 -0.01 0.06 -0.13 -0.04 2.99 2.87 2bwpB1 ARG 151 H -0.03 0.28 -0.28 -0.55 8.46 7.87 2bwpB1 ARG 151 HA -0.00 -0.09 0.24 -0.75 4.34 3.73 2bwpB1 ARG 151 HB2 -0.01 0.08 0.12 -0.04 1.90 2.06 2bwpB1 ARG 151 HB3 -0.01 0.06 0.14 -0.04 1.80 1.95 2bwpB1 ARG 151 HG2 0.01 0.03 -0.36 -0.04 1.67 1.32 2bwpB1 ARG 151 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.55 2bwpB1 ARG 151 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 2bwpB1 ARG 151 HD3 0.04 -0.05 -0.08 -0.04 3.22 3.09 2bwpB1 ASN 152 H -0.01 0.19 -0.13 -0.55 8.53 8.03 2bwpB1 ASN 152 HA 0.00 -0.00 0.75 -0.75 4.76 4.75 2bwpB1 ASN 152 HB2 -0.00 0.06 0.09 -0.04 2.88 2.98 2bwpB1 ASN 152 HB3 0.00 0.08 0.01 -0.04 2.79 2.84 2bwpB1 ASN 152 HD21 0.03 -0.11 -0.11 -0.04 7.03 6.79 2bwpB1 ASN 152 HD22 0.01 0.40 0.05 -0.04 7.74 8.16 2bwpB1 ALA 153 H -0.00 -0.00 0.12 -0.55 8.40 7.97 2bwpB1 ALA 153 HA -0.01 0.11 0.48 -0.75 4.34 4.16 2bwpB1 ALA 153 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.44 2bwpB1 GLY 154 H -0.02 0.10 0.16 -0.55 8.43 8.12 2bwpB1 GLY 154 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 2bwpB1 GLY 154 HA3 -0.02 0.21 0.57 -0.51 4.01 4.26 2bwpB1 PRO 155 HA -0.06 -0.06 0.38 -0.51 4.44 4.19 2bwpB1 PRO 155 HB2 -0.10 0.01 0.09 -0.04 2.28 2.24 2bwpB1 PRO 155 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.96 2bwpB1 PRO 155 HG2 -0.04 0.17 0.01 -0.04 2.03 2.13 2bwpB1 PRO 155 HG3 -0.03 -0.06 0.09 -0.04 2.03 1.99 2bwpB1 PRO 155 HD2 -0.03 0.39 0.13 -0.04 3.68 4.14 2bwpB1 PRO 155 HD3 -0.02 0.00 0.20 -0.04 3.65 3.79 2bwpB1 LYS 156 H -0.08 0.18 0.30 -0.55 8.42 8.26 2bwpB1 LYS 156 HA -0.16 0.25 0.84 -0.75 4.32 4.49 2bwpB1 LYS 156 HB2 -0.07 -0.09 0.02 -0.04 1.87 1.69 2bwpB1 LYS 156 HB3 -0.07 0.18 -0.02 -0.04 1.79 1.84 2bwpB1 LYS 156 HG2 -0.05 0.01 0.10 -0.04 1.46 1.47 2bwpB1 LYS 156 HG3 -0.05 -0.10 -0.10 -0.04 1.46 1.17 2bwpB1 LYS 156 HD2 -0.04 -0.10 -0.11 -0.04 1.69 1.40 2bwpB1 LYS 156 HD3 -0.04 0.14 -0.16 -0.04 1.68 1.57 2bwpB1 LYS 156 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2bwpB1 LYS 156 HE3 -0.03 0.07 0.00 -0.04 2.99 2.99 2bwpB1 ARG 157 H -0.17 0.67 0.33 -0.55 8.46 8.73 2bwpB1 ARG 157 HA -0.06 0.12 0.81 -0.75 4.34 4.45 2bwpB1 ARG 157 HB2 -0.48 0.05 -0.00 -0.04 1.90 1.42 2bwpB1 ARG 157 HB3 0.03 -0.07 -0.09 -0.04 1.80 1.63 2bwpB1 ARG 157 HG2 -0.14 0.04 -0.17 -0.04 1.67 1.36 2bwpB1 ARG 157 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.53 2bwpB1 ARG 157 HD2 -0.10 0.12 -0.04 -0.04 3.22 3.16 2bwpB1 ARG 157 HD3 -0.25 -0.14 -0.78 -0.04 3.22 2.01 2bwpB1 ILE 158 H 0.00 0.20 0.09 -0.55 8.25 7.99 2bwpB1 ILE 158 HA -0.02 0.28 0.99 -0.75 4.18 4.67 2bwpB1 ILE 158 HB 0.01 -0.01 0.12 -0.04 1.89 1.96 2bwpB1 ILE 158 HG12 -0.03 -0.00 -0.08 -0.04 1.49 1.33 2bwpB1 ILE 158 HG13 -0.05 0.06 -0.10 -0.04 1.21 1.08 2bwpB1 ILE 158 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.64 2bwpB1 ILE 158 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.65 2bwpB1 PHE 159 H -0.14 0.44 0.16 -0.55 8.34 8.25 2bwpB1 PHE 159 HA -0.04 0.20 0.93 -0.75 4.62 4.96 2bwpB1 PHE 159 HB2 -0.04 -0.02 -0.05 -0.04 3.15 3.00 2bwpB1 PHE 159 HB3 -0.15 0.08 -0.15 -0.04 3.06 2.81 2bwpB1 PHE 159 HD2 0.02 0.12 -0.22 -0.04 7.28 7.17 2bwpB1 PHE 159 HE2 0.03 0.02 -0.32 -0.04 7.38 7.07 2bwpB1 PHE 159 HZ 0.05 -0.01 -0.13 -0.04 7.32 7.20 2bwpB1 ARG 160 H 0.74 0.16 0.12 -0.55 8.46 8.92 2bwpB1 ARG 160 HA 0.09 0.05 0.42 -0.75 4.34 4.14 2bwpB1 ARG 160 HB2 0.18 -0.09 0.14 -0.04 1.90 2.10 2bwpB1 ARG 160 HB3 0.07 0.10 -0.02 -0.04 1.80 1.91 2bwpB1 ARG 160 HG2 0.01 0.05 0.08 -0.04 1.67 1.76 2bwpB1 ARG 160 HG3 -0.10 0.02 0.11 -0.04 1.67 1.66 2bwpB1 ARG 160 HD2 -0.03 0.03 0.02 -0.04 3.22 3.20 2bwpB1 ARG 160 HD3 -0.11 0.06 0.03 -0.04 3.22 3.16 2bwpB1 HIS 161 H 0.07 0.16 0.18 -0.55 8.41 8.28 2bwpB1 HIS 161 HA -0.16 -0.13 0.38 -0.75 4.63 3.97 2bwpB1 HIS 161 HB2 -0.15 -0.00 0.13 -0.04 3.26 3.20 2bwpB1 HIS 161 HB3 -0.10 0.08 0.12 -0.04 3.20 3.25 2bwpB1 HIS 161 HD2 -0.17 0.07 -0.13 -0.04 6.97 6.69 2bwpB1 HIS 161 HE1 -2.30 -0.04 -0.10 -0.04 7.75 5.27 2bwpB1 ASN 162 H -0.32 0.04 0.17 -0.55 8.53 7.88 2bwpB1 ASN 162 HA -0.11 -0.03 0.35 -0.75 4.76 4.22 2bwpB1 ASN 162 HB2 -0.48 0.12 -0.37 -0.04 2.88 2.11 2bwpB1 ASN 162 HB3 -0.17 0.03 0.21 -0.04 2.79 2.81 2bwpB1 ASN 162 HD21 -0.03 0.18 -0.09 -0.04 7.03 7.05 2bwpB1 ASN 162 HD22 -0.12 0.01 0.01 -0.04 7.74 7.60 2bwpB1 ASP 163 H 0.14 0.58 -0.50 -0.55 8.40 8.07 2bwpB1 ASP 163 HA 0.02 0.15 0.80 -0.75 4.63 4.84 2bwpB1 ASP 163 HB2 0.06 0.16 -0.09 -0.04 2.71 2.80 2bwpB1 ASP 163 HB3 0.19 0.00 0.14 -0.04 2.70 2.99 2bwpB1 VAL 164 H -0.03 0.39 0.10 -0.55 8.24 8.14 2bwpB1 VAL 164 HA -0.21 0.07 0.30 -0.75 4.13 3.53 2bwpB1 VAL 164 HB -0.11 0.07 -0.05 -0.04 2.12 1.99 2bwpB1 VAL 164 HG13 -0.14 0.00 -0.06 -0.04 0.97 0.73 2bwpB1 VAL 164 HG23 -0.05 0.03 0.06 -0.04 0.95 0.96 2bwpB1 ALA 165 H -0.02 0.11 -0.17 -0.55 8.40 7.77 2bwpB1 ALA 165 HA -0.03 0.15 0.53 -0.75 4.34 4.22 2bwpB1 ALA 165 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2bwpB1 HIS 166 H 0.11 0.11 -0.19 -0.55 8.41 7.89 2bwpB1 HIS 166 HA -0.01 0.10 0.45 -0.75 4.63 4.42 2bwpB1 HIS 166 HB2 0.03 -0.02 0.13 -0.04 3.26 3.37 2bwpB1 HIS 166 HB3 0.09 0.09 0.13 -0.04 3.20 3.47 2bwpB1 HIS 166 HD2 0.02 0.01 0.08 -0.04 6.97 7.03 2bwpB1 HIS 166 HE1 0.06 0.14 0.09 -0.04 7.75 8.00 2bwpB1 LEU 167 H -0.12 0.37 -0.22 -0.55 8.37 7.86 2bwpB1 LEU 167 HA -0.37 0.02 0.33 -0.75 4.35 3.59 2bwpB1 LEU 167 HB2 -1.03 -0.06 -0.00 -0.04 1.64 0.51 2bwpB1 LEU 167 HB3 -0.43 0.17 0.12 -0.04 1.64 1.46 2bwpB1 LEU 167 HG -0.51 0.07 -0.24 -0.04 1.64 0.93 2bwpB1 LEU 167 HD13 -0.72 -0.01 -0.06 -0.04 0.93 0.10 2bwpB1 LEU 167 HD23 -0.73 -0.02 -0.09 -0.04 0.89 0.01 2bwpB1 ARG 168 H -0.18 0.43 -0.20 -0.55 8.46 7.97 2bwpB1 ARG 168 HA -0.32 0.04 0.36 -0.75 4.34 3.67 2bwpB1 ARG 168 HB2 -0.08 0.03 0.20 -0.04 1.90 2.02 2bwpB1 ARG 168 HB3 -0.05 0.02 -0.05 -0.04 1.80 1.68 2bwpB1 ARG 168 HG2 0.05 0.03 0.03 -0.04 1.67 1.74 2bwpB1 ARG 168 HG3 -0.07 -0.02 0.03 -0.04 1.67 1.57 2bwpB1 ARG 168 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 2bwpB1 ARG 168 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2bwpB1 GLU 169 H -0.07 0.46 -0.17 -0.55 8.60 8.27 2bwpB1 GLU 169 HA -0.04 0.04 0.36 -0.75 4.29 3.89 2bwpB1 GLU 169 HB2 0.03 -0.02 0.10 -0.04 2.09 2.15 2bwpB1 GLU 169 HB3 0.07 0.07 0.18 -0.04 1.99 2.27 2bwpB1 GLU 169 HG2 0.06 0.03 -0.17 -0.04 2.34 2.22 2bwpB1 GLU 169 HG3 0.02 -0.00 0.02 -0.04 2.34 2.35 2bwpB1 LEU 170 H -0.15 0.46 -0.26 -0.55 8.37 7.87 2bwpB1 LEU 170 HA -0.03 0.04 0.41 -0.75 4.35 4.02 2bwpB1 LEU 170 HB2 -0.11 0.12 0.14 -0.04 1.64 1.74 2bwpB1 LEU 170 HB3 0.12 -0.02 -0.10 -0.04 1.64 1.60 2bwpB1 LEU 170 HG -0.42 0.04 -0.02 -0.04 1.64 1.20 2bwpB1 LEU 170 HD13 -0.08 -0.01 -0.29 -0.04 0.93 0.51 2bwpB1 LEU 170 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2bwpB1 ILE 171 H -0.33 0.52 -0.03 -0.55 8.25 7.86 2bwpB1 ILE 171 HA -0.16 0.05 0.35 -0.75 4.18 3.67 2bwpB1 ILE 171 HB -1.01 -0.06 0.03 -0.04 1.89 0.82 2bwpB1 ILE 171 HG12 -0.72 0.07 -0.12 -0.04 1.49 0.68 2bwpB1 ILE 171 HG13 -0.57 0.03 -0.02 -0.04 1.21 0.60 2bwpB1 ILE 171 HG23 -1.01 0.01 -0.02 -0.04 0.93 -0.12 2bwpB1 ILE 171 HD13 -0.82 -0.03 -0.14 -0.04 0.88 -0.15 2bwpB1 ALA 172 H -0.37 0.52 -0.18 -0.55 8.40 7.81 2bwpB1 ALA 172 HA -0.16 0.08 0.38 -0.75 4.34 3.89 2bwpB1 ALA 172 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.35 2bwpB1 ALA 173 H -0.08 0.25 -0.55 -0.55 8.40 7.48 2bwpB1 ALA 173 HA -0.00 0.01 0.51 -0.75 4.34 4.10 2bwpB1 ALA 173 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2bwpB1 ASP 174 H -0.01 0.26 -0.29 -0.55 8.40 7.81 2bwpB1 ASP 174 HA 0.02 -0.01 0.48 -0.75 4.63 4.36 2bwpB1 ASP 174 HB2 0.08 0.17 0.06 -0.04 2.71 2.98 2bwpB1 ASP 174 HB3 0.06 0.05 -0.08 -0.04 2.70 2.69 2bwpB1 ASP 175 H 0.02 0.05 0.14 -0.55 8.40 8.05 2bwpB1 ASP 175 HA 0.02 0.08 0.42 -0.75 4.63 4.39 2bwpB1 ASP 175 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 2bwpB1 ASP 175 HB3 0.02 0.04 0.21 -0.04 2.70 2.92 2bwpB1 PRO 176 HA 0.07 0.20 0.31 -0.51 4.44 4.51 2bwpB1 PRO 176 HB2 0.04 -0.01 0.03 -0.04 2.28 2.29 2bwpB1 PRO 176 HB3 0.07 0.06 0.14 -0.04 2.02 2.25 2bwpB1 PRO 176 HG2 0.02 -0.06 0.07 -0.04 2.03 2.02 2bwpB1 PRO 176 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 2bwpB1 PRO 176 HD2 0.02 -0.05 0.22 -0.04 3.68 3.84 2bwpB1 PRO 176 HD3 0.04 0.31 0.21 -0.04 3.65 4.17 2bwpB1 ALA 177 H 0.02 -0.04 -0.38 -0.55 8.40 7.46 2bwpB1 ALA 177 HA 0.02 0.17 0.68 -0.75 4.34 4.45 2bwpB1 ALA 177 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 2bwpB1 ALA 178 H 0.03 0.30 -0.16 -0.55 8.40 8.02 2bwpB1 ALA 178 HA 0.02 0.06 0.45 -0.75 4.34 4.12 2bwpB1 ALA 178 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2bwpB1 PRO 179 HA -0.04 0.11 0.59 -0.51 4.44 4.58 2bwpB1 PRO 179 HB2 -0.09 -0.05 -0.05 -0.04 2.28 2.05 2bwpB1 PRO 179 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.96 2bwpB1 PRO 179 HG2 0.05 0.02 -0.23 -0.04 2.03 1.83 2bwpB1 PRO 179 HG3 0.07 0.05 -0.08 -0.04 2.03 2.02 2bwpB1 PRO 179 HD2 0.02 0.09 0.09 -0.04 3.68 3.84 2bwpB1 PRO 179 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 2bwpB1 LYS 180 H -0.04 0.24 0.29 -0.55 8.42 8.35 2bwpB1 LYS 180 HA 0.11 0.27 1.03 -0.75 4.32 4.97 2bwpB1 LYS 180 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.84 2bwpB1 LYS 180 HB3 0.27 -0.09 0.01 -0.04 1.79 1.93 2bwpB1 LYS 180 HG2 0.19 -0.03 -0.23 -0.04 1.46 1.35 2bwpB1 LYS 180 HG3 0.07 0.33 -0.32 -0.04 1.46 1.49 2bwpB1 LYS 180 HD2 0.04 0.13 -0.12 -0.04 1.69 1.70 2bwpB1 LYS 180 HD3 -0.02 -0.18 -0.11 -0.04 1.68 1.34 2bwpB1 LYS 180 HE2 0.03 0.02 -0.13 -0.04 2.99 2.87 2bwpB1 LYS 180 HE3 0.12 -0.15 -0.16 -0.04 2.99 2.77 2bwpB1 LEU 181 H 0.17 0.69 0.37 -0.55 8.37 9.05 2bwpB1 LEU 181 HA 0.07 0.13 0.77 -0.75 4.35 4.56 2bwpB1 LEU 181 HB2 0.04 0.05 -0.12 -0.04 1.64 1.56 2bwpB1 LEU 181 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 2bwpB1 LEU 181 HG 0.12 0.03 -0.22 -0.04 1.64 1.52 2bwpB1 LEU 181 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.80 2bwpB1 LEU 181 HD23 0.01 -0.03 -0.40 -0.04 0.89 0.42 2bwpB1 ILE 182 H 0.13 0.83 0.31 -0.55 8.25 8.97 2bwpB1 ILE 182 HA 0.26 0.24 1.18 -0.75 4.18 5.12 2bwpB1 ILE 182 HB 0.11 -0.06 0.11 -0.04 1.89 2.00 2bwpB1 ILE 182 HG12 -0.18 0.01 -0.10 -0.04 1.49 1.18 2bwpB1 ILE 182 HG13 -0.02 0.01 -0.24 -0.04 1.21 0.91 2bwpB1 ILE 182 HG23 0.10 -0.03 -0.14 -0.04 0.93 0.82 2bwpB1 ILE 182 HD13 -0.18 -0.00 -0.13 -0.04 0.88 0.53 2bwpB1 ALA 183 H 0.31 0.91 0.40 -0.55 8.40 9.47 2bwpB1 ALA 183 HA 0.28 0.38 1.12 -0.75 4.34 5.37 2bwpB1 ALA 183 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 2bwpB1 PHE 184 H -0.02 0.67 0.45 -0.55 8.34 8.88 2bwpB1 PHE 184 HA 0.17 0.03 0.71 -0.75 4.62 4.77 2bwpB1 PHE 184 HB2 0.27 -0.08 0.13 -0.04 3.15 3.43 2bwpB1 PHE 184 HB3 0.33 0.09 -0.17 -0.04 3.06 3.26 2bwpB1 PHE 184 HD2 0.13 0.05 -0.32 -0.04 7.28 7.10 2bwpB1 PHE 184 HE2 0.03 -0.01 -0.21 -0.04 7.38 7.15 2bwpB1 PHE 184 HZ -0.03 0.03 -0.17 -0.04 7.32 7.12 2bwpB1 GLU 185 H 0.19 0.19 0.18 -0.55 8.60 8.61 2bwpB1 GLU 185 HA -0.27 0.18 1.12 -0.75 4.29 4.57 2bwpB1 GLU 185 HB2 -1.70 0.00 -0.08 -0.04 2.09 0.26 2bwpB1 GLU 185 HB3 -0.51 0.06 -0.02 -0.04 1.99 1.48 2bwpB1 GLU 185 HG2 -0.15 0.00 0.01 -0.04 2.34 2.16 2bwpB1 GLU 185 HG3 -0.12 -0.04 -0.10 -0.04 2.34 2.04 2bwpB1 SER 186 H -0.15 0.45 0.29 -0.55 8.46 8.51 2bwpB1 SER 186 HA 0.13 0.14 0.75 -0.75 4.49 4.75 2bwpB1 SER 186 HB2 0.11 0.00 0.11 -0.04 3.95 4.13 2bwpB1 SER 186 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 2bwpB1 VAL 187 H -0.12 0.04 0.06 -0.55 8.24 7.67 2bwpB1 VAL 187 HA -0.20 0.44 0.86 -0.75 4.13 4.47 2bwpB1 VAL 187 HB -0.04 -0.16 -0.05 -0.04 2.12 1.83 2bwpB1 VAL 187 HG13 -0.33 0.06 -0.22 -0.04 0.97 0.44 2bwpB1 VAL 187 HG23 -0.23 0.01 -0.19 -0.04 0.95 0.49 2bwpB1 TYR 188 H 0.11 0.72 0.10 -0.55 8.29 8.66 2bwpB1 TYR 188 HA -0.04 0.00 0.66 -0.75 4.56 4.43 2bwpB1 TYR 188 HB2 -0.07 -0.01 0.13 -0.04 3.06 3.07 2bwpB1 TYR 188 HB3 -0.09 -0.01 0.03 -0.04 2.98 2.88 2bwpB1 TYR 188 HD2 0.05 0.20 -0.16 -0.04 7.15 7.19 2bwpB1 TYR 188 HE2 0.14 0.04 -0.17 -0.04 6.85 6.81 2bwpB1 SER 189 H -0.11 0.11 0.19 -0.55 8.46 8.11 2bwpB1 SER 189 HA -0.52 0.10 0.15 -0.75 4.49 3.46 2bwpB1 SER 189 HB2 -0.24 0.13 -0.05 -0.04 3.95 3.75 2bwpB1 SER 189 HB3 -1.15 -0.04 0.09 -0.04 3.93 2.79 2bwpB1 MET 190 H -0.04 -0.07 -0.21 -0.55 8.47 7.60 2bwpB1 MET 190 HA -0.05 0.30 0.76 -0.75 4.52 4.78 2bwpB1 MET 190 HB2 -0.03 -0.06 0.02 -0.04 2.15 2.04 2bwpB1 MET 190 HB3 -0.02 0.10 -0.07 -0.04 2.03 2.00 2bwpB1 MET 190 HG2 -0.02 -0.23 -0.18 -0.04 2.63 2.15 2bwpB1 MET 190 HG3 -0.01 0.24 -0.07 -0.04 2.56 2.67 2bwpB1 MET 190 HE3 0.00 -0.01 -0.13 -0.04 2.10 1.93 2bwpB1 ASP 191 H -0.04 -0.10 -0.00 -0.55 8.40 7.71 2bwpB1 ASP 191 HA 0.02 0.26 0.71 -0.75 4.63 4.87 2bwpB1 ASP 191 HB2 -0.11 -0.15 0.08 -0.04 2.71 2.48 2bwpB1 ASP 191 HB3 -0.04 0.05 0.00 -0.04 2.70 2.67 2bwpB1 GLY 192 H -0.05 0.30 -0.09 -0.55 8.43 8.04 2bwpB1 GLY 192 HA2 -0.18 0.02 0.20 -0.51 4.01 3.54 2bwpB1 GLY 192 HA3 -0.08 0.20 0.43 -0.51 4.01 4.06 2bwpB1 ASP 193 H -0.06 -0.08 -0.12 -0.55 8.40 7.59 2bwpB1 ASP 193 HA -0.11 0.31 0.83 -0.75 4.63 4.91 2bwpB1 ASP 193 HB2 -0.20 0.04 0.11 -0.04 2.71 2.61 2bwpB1 ASP 193 HB3 -0.90 0.09 -0.07 -0.04 2.70 1.78 2bwpB1 PHE 194 H 0.19 0.22 0.18 -0.55 8.34 8.39 2bwpB1 PHE 194 HA 0.09 0.33 0.94 -0.75 4.62 5.23 2bwpB1 PHE 194 HB2 0.04 -0.01 0.13 -0.04 3.15 3.28 2bwpB1 PHE 194 HB3 0.04 0.01 0.08 -0.04 3.06 3.15 2bwpB1 PHE 194 HD2 -0.03 0.03 0.04 -0.04 7.28 7.28 2bwpB1 PHE 194 HE2 -0.31 0.03 -0.15 -0.04 7.38 6.90 2bwpB1 PHE 194 HZ 0.03 0.06 -0.01 -0.04 7.32 7.36 2bwpB1 GLY 195 H 0.30 0.45 0.29 -0.55 8.43 8.93 2bwpB1 GLY 195 HA2 0.26 0.08 0.72 -0.51 4.01 4.56 2bwpB1 GLY 195 HA3 0.44 0.12 0.38 -0.51 4.01 4.44 2bwpB1 PRO 196 HA 0.04 0.14 0.42 -0.51 4.44 4.53 2bwpB1 PRO 196 HB2 -0.04 -0.09 0.17 -0.04 2.28 2.27 2bwpB1 PRO 196 HB3 -0.00 0.14 0.11 -0.04 2.02 2.23 2bwpB1 PRO 196 HG2 -0.09 -0.04 0.08 -0.04 2.03 1.94 2bwpB1 PRO 196 HG3 -0.04 0.19 0.13 -0.04 2.03 2.27 2bwpB1 PRO 196 HD2 0.03 0.03 0.10 -0.04 3.68 3.80 2bwpB1 PRO 196 HD3 0.02 0.17 0.28 -0.04 3.65 4.08 2bwpB1 ILE 197 H 0.10 0.48 0.22 -0.55 8.25 8.50 2bwpB1 ILE 197 HA 0.08 0.03 0.10 -0.75 4.18 3.64 2bwpB1 ILE 197 HB 0.09 0.02 0.05 -0.04 1.89 2.01 2bwpB1 ILE 197 HG12 0.40 -0.04 -0.08 -0.04 1.49 1.72 2bwpB1 ILE 197 HG13 0.19 0.27 0.11 -0.04 1.21 1.75 2bwpB1 ILE 197 HG23 0.18 0.00 -0.16 -0.04 0.93 0.91 2bwpB1 ILE 197 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.86 2bwpB1 LYS 198 H 0.01 0.12 -0.09 -0.55 8.42 7.91 2bwpB1 LYS 198 HA -0.02 0.10 0.28 -0.75 4.32 3.93 2bwpB1 LYS 198 HB2 -0.00 0.03 0.08 -0.04 1.87 1.94 2bwpB1 LYS 198 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 2bwpB1 LYS 198 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.27 2bwpB1 LYS 198 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 2bwpB1 LYS 198 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 2bwpB1 LYS 198 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2bwpB1 LYS 198 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2bwpB1 LYS 198 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2bwpB1 GLU 199 H -0.05 0.09 -0.19 -0.55 8.60 7.89 2bwpB1 GLU 199 HA -0.06 0.08 0.38 -0.75 4.29 3.93 2bwpB1 GLU 199 HB2 -0.09 0.06 0.10 -0.04 2.09 2.13 2bwpB1 GLU 199 HB3 -0.09 -0.01 -0.01 -0.04 1.99 1.84 2bwpB1 GLU 199 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 2bwpB1 GLU 199 HG3 -0.04 0.05 0.03 -0.04 2.34 2.33 2bwpB1 ILE 200 H -0.19 0.48 -0.16 -0.55 8.25 7.83 2bwpB1 ILE 200 HA -0.26 0.02 0.47 -0.75 4.18 3.65 2bwpB1 ILE 200 HB -0.61 0.08 0.02 -0.04 1.89 1.33 2bwpB1 ILE 200 HG12 -0.46 -0.01 -0.07 -0.04 1.49 0.91 2bwpB1 ILE 200 HG13 -0.33 -0.00 -0.04 -0.04 1.21 0.80 2bwpB1 ILE 200 HG23 -0.62 -0.00 -0.20 -0.04 0.93 0.07 2bwpB1 ILE 200 HD13 -0.75 -0.03 -0.18 -0.04 0.88 -0.12 2bwpB1 CYS 201 H -0.11 0.65 -0.02 -0.55 8.50 8.48 2bwpB1 CYS 201 HA -0.05 0.04 0.41 -0.75 4.58 4.22 2bwpB1 CYS 201 HB2 -0.05 0.04 0.11 -0.04 2.97 3.03 2bwpB1 CYS 201 HB3 -0.05 0.03 0.01 -0.04 2.97 2.92 2bwpB1 ASP 202 H -0.07 0.57 -0.15 -0.55 8.40 8.20 2bwpB1 ASP 202 HA -0.04 0.02 0.40 -0.75 4.63 4.26 2bwpB1 ASP 202 HB2 -0.06 0.14 0.18 -0.04 2.71 2.94 2bwpB1 ASP 202 HB3 -0.04 -0.03 -0.02 -0.04 2.70 2.57 2bwpB1 ILE 203 H -0.08 0.49 -0.10 -0.55 8.25 8.01 2bwpB1 ILE 203 HA 0.06 0.02 0.45 -0.75 4.18 3.96 2bwpB1 ILE 203 HB -0.15 0.05 0.16 -0.04 1.89 1.91 2bwpB1 ILE 203 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.42 2bwpB1 ILE 203 HG13 -0.06 0.03 0.08 -0.04 1.21 1.22 2bwpB1 ILE 203 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2bwpB1 ILE 203 HD13 -0.17 -0.05 -0.06 -0.04 0.88 0.56 2bwpB1 ALA 204 H -0.07 0.67 -0.08 -0.55 8.40 8.37 2bwpB1 ALA 204 HA -0.03 -0.04 0.32 -0.75 4.34 3.85 2bwpB1 ALA 204 HB3 -0.03 0.07 -0.00 -0.04 1.41 1.40 2bwpB1 GLU 205 H -0.04 0.55 -0.19 -0.55 8.60 8.37 2bwpB1 GLU 205 HA -0.03 0.05 0.49 -0.75 4.29 4.04 2bwpB1 GLU 205 HB2 -0.04 0.01 0.12 -0.04 2.09 2.14 2bwpB1 GLU 205 HB3 -0.05 0.05 0.15 -0.04 1.99 2.10 2bwpB1 GLU 205 HG2 -0.05 0.02 -0.10 -0.04 2.34 2.17 2bwpB1 GLU 205 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.31 2bwpB1 GLU 206 H -0.06 0.49 -0.05 -0.55 8.60 8.43 2bwpB1 GLU 206 HA -0.19 -0.00 0.45 -0.75 4.29 3.79 2bwpB1 GLU 206 HB2 -0.16 -0.06 0.12 -0.04 2.09 1.95 2bwpB1 GLU 206 HB3 -0.17 0.07 0.18 -0.04 1.99 2.03 2bwpB1 GLU 206 HG2 -1.21 0.06 -0.18 -0.04 2.34 0.97 2bwpB1 GLU 206 HG3 -0.40 -0.04 0.05 -0.04 2.34 1.91 2bwpB1 PHE 207 H 0.06 0.42 -0.22 -0.55 8.34 8.04 2bwpB1 PHE 207 HA -0.06 0.19 0.78 -0.75 4.62 4.78 2bwpB1 PHE 207 HB2 -0.14 -0.01 -0.02 -0.04 3.15 2.93 2bwpB1 PHE 207 HB3 -0.10 0.05 0.04 -0.04 3.06 3.01 2bwpB1 PHE 207 HD2 -0.10 0.14 -0.02 -0.04 7.28 7.25 2bwpB1 PHE 207 HE2 -0.08 -0.04 -0.04 -0.04 7.38 7.18 2bwpB1 PHE 207 HZ -0.07 -0.05 -0.04 -0.04 7.32 7.12 2bwpB1 GLY 208 H -0.01 0.24 -0.26 -0.55 8.43 7.85 2bwpB1 GLY 208 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 2bwpB1 GLY 208 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 2bwpB1 ALA 209 H 0.00 0.47 0.10 -0.55 8.40 8.43 2bwpB1 ALA 209 HA -0.02 0.25 0.92 -0.75 4.34 4.74 2bwpB1 ALA 209 HB3 -0.02 -0.04 -0.17 -0.04 1.41 1.13 2bwpB1 LEU 210 H -0.03 0.69 0.37 -0.55 8.37 8.85 2bwpB1 LEU 210 HA -0.01 0.09 0.70 -0.75 4.35 4.37 2bwpB1 LEU 210 HB2 0.00 -0.00 0.20 -0.04 1.64 1.80 2bwpB1 LEU 210 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 2bwpB1 LEU 210 HG -0.18 0.16 0.10 -0.04 1.64 1.68 2bwpB1 LEU 210 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 2bwpB1 LEU 210 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 2bwpB1 THR 211 H 0.02 0.12 0.28 -0.55 8.28 8.14 2bwpB1 THR 211 HA 0.16 0.28 1.12 -0.75 4.39 5.19 2bwpB1 THR 211 HB 0.21 -0.06 -0.00 -0.04 4.32 4.43 2bwpB1 THR 211 HG23 0.05 0.05 -0.11 -0.04 1.22 1.16 2bwpB1 TYR 212 H 0.25 0.85 0.33 -0.55 8.29 9.17 2bwpB1 TYR 212 HA -0.13 0.22 0.95 -0.75 4.56 4.85 2bwpB1 TYR 212 HB2 -0.00 0.04 -0.15 -0.04 3.06 2.91 2bwpB1 TYR 212 HB3 0.00 -0.01 0.12 -0.04 2.98 3.05 2bwpB1 TYR 212 HD2 -0.06 -0.03 -0.24 -0.04 7.15 6.78 2bwpB1 TYR 212 HE2 -0.07 -0.07 -0.16 -0.04 6.85 6.51 2bwpB1 ILE 213 H -0.51 0.59 0.27 -0.55 8.25 8.05 2bwpB1 ILE 213 HA -0.72 0.33 1.11 -0.75 4.18 4.15 2bwpB1 ILE 213 HB -0.75 0.04 -0.11 -0.04 1.89 1.03 2bwpB1 ILE 213 HG12 -0.34 -0.08 -0.24 -0.04 1.49 0.79 2bwpB1 ILE 213 HG13 -1.13 0.05 -0.26 -0.04 1.21 -0.18 2bwpB1 ILE 213 HG23 -0.42 0.01 0.01 -0.04 0.93 0.48 2bwpB1 ILE 213 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 2bwpB1 ASP 214 H -0.27 0.69 0.48 -0.55 8.40 8.74 2bwpB1 ASP 214 HA -0.15 0.19 0.99 -0.75 4.63 4.90 2bwpB1 ASP 214 HB2 -0.00 0.10 0.09 -0.04 2.71 2.86 2bwpB1 ASP 214 HB3 -0.11 0.01 0.26 -0.04 2.70 2.82 2bwpB1 GLU 215 H -0.07 0.87 0.36 -0.55 8.60 9.21 2bwpB1 GLU 215 HA -0.01 0.01 0.89 -0.75 4.29 4.43 2bwpB1 GLU 215 HB2 0.12 0.20 0.16 -0.04 2.09 2.54 2bwpB1 GLU 215 HB3 0.13 -0.10 0.26 -0.04 1.99 2.23 2bwpB1 GLU 215 HG2 0.05 -0.05 -0.23 -0.04 2.34 2.06 2bwpB1 GLU 215 HG3 0.35 0.18 -0.01 -0.04 2.34 2.82 2bwpB1 VAL 216 H -0.07 0.15 -0.15 -0.55 8.24 7.63 2bwpB1 VAL 216 HA -0.09 -0.06 0.47 -0.75 4.13 3.70 2bwpB1 VAL 216 HB -0.11 0.04 0.09 -0.04 2.12 2.09 2bwpB1 VAL 216 HG13 -0.38 0.02 -0.10 -0.04 0.97 0.47 2bwpB1 VAL 216 HG23 -0.16 -0.01 -0.09 -0.04 0.95 0.65 2bwpB1 HIS 217 H 0.08 0.08 -0.21 -0.55 8.41 7.82 2bwpB1 HIS 217 HA 0.18 0.23 0.82 -0.75 4.63 5.10 2bwpB1 HIS 217 HB2 -0.02 0.09 0.06 -0.04 3.26 3.36 2bwpB1 HIS 217 HB3 0.08 0.11 0.12 -0.04 3.20 3.47 2bwpB1 HIS 217 HD2 -0.06 -0.09 0.02 -0.04 6.97 6.79 2bwpB1 HIS 217 HE1 0.10 0.09 -0.02 -0.04 7.75 7.88 2bwpB1 ALA 218 H 0.07 0.30 -0.35 -0.55 8.40 7.88 2bwpB1 ALA 218 HA 0.31 0.26 0.79 -0.75 4.34 4.94 2bwpB1 ALA 218 HB3 0.08 -0.04 -0.00 -0.04 1.41 1.41 2bwpB1 VAL 219 H 0.08 0.38 0.25 -0.55 8.24 8.39 2bwpB1 VAL 219 HA 0.09 0.12 0.31 -0.75 4.13 3.90 2bwpB1 VAL 219 HB 0.35 0.14 0.07 -0.04 2.12 2.64 2bwpB1 VAL 219 HG13 0.28 0.05 0.02 -0.04 0.97 1.27 2bwpB1 VAL 219 HG23 0.15 -0.03 0.11 -0.04 0.95 1.14 2bwpB1 GLY 220 H -0.02 1.09 0.38 -0.55 8.43 9.33 2bwpB1 GLY 220 HA2 -0.20 0.11 0.40 -0.51 4.01 3.81 2bwpB1 GLY 220 HA3 -0.60 -0.00 0.60 -0.51 4.01 3.50 2bwpB1 MET 221 H -0.05 0.37 -0.36 -0.55 8.47 7.89 2bwpB1 MET 221 HA -0.23 0.21 0.72 -0.75 4.52 4.47 2bwpB1 MET 221 HB2 -0.05 0.04 -0.08 -0.04 2.15 2.02 2bwpB1 MET 221 HB3 -0.54 -0.01 0.00 -0.04 2.03 1.44 2bwpB1 MET 221 HG2 -0.28 0.06 -0.18 -0.04 2.63 2.19 2bwpB1 MET 221 HG3 -0.20 -0.05 -0.34 -0.04 2.56 1.93 2bwpB1 MET 221 HE3 -0.09 -0.01 -0.28 -0.04 2.10 1.67 2bwpB1 TYR 222 H 0.10 0.14 0.13 -0.55 8.29 8.11 2bwpB1 TYR 222 HA 0.02 0.27 0.86 -0.75 4.56 4.96 2bwpB1 TYR 222 HB2 0.08 -0.26 -0.21 -0.04 3.06 2.63 2bwpB1 TYR 222 HB3 0.08 -0.01 -0.14 -0.04 2.98 2.87 2bwpB1 TYR 222 HD2 0.08 0.01 -0.01 -0.04 7.15 7.19 2bwpB1 TYR 222 HE2 0.23 0.09 0.02 -0.04 6.85 7.15 2bwpB1 GLY 223 H 0.13 0.18 0.06 -0.55 8.43 8.25 2bwpB1 GLY 223 HA2 0.06 0.14 0.31 -0.51 4.01 4.01 2bwpB1 GLY 223 HA3 0.06 0.01 0.65 -0.51 4.01 4.22 2bwpB1 PRO 224 HA -0.02 0.12 0.41 -0.51 4.44 4.45 2bwpB1 PRO 224 HB2 -0.02 0.08 0.01 -0.04 2.28 2.31 2bwpB1 PRO 224 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2bwpB1 PRO 224 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2bwpB1 PRO 224 HG3 0.01 0.10 0.08 -0.04 2.03 2.17 2bwpB1 PRO 224 HD2 0.02 0.07 0.07 -0.04 3.68 3.80 2bwpB1 PRO 224 HD3 0.02 0.17 0.13 -0.04 3.65 3.93 2bwpB1 ARG 225 H -0.01 -0.09 -0.37 -0.55 8.46 7.44 2bwpB1 ARG 225 HA -0.04 0.42 0.98 -0.75 4.34 4.94 2bwpB1 ARG 225 HB2 -0.04 -0.08 0.05 -0.04 1.90 1.79 2bwpB1 ARG 225 HB3 -0.05 0.02 0.19 -0.04 1.80 1.92 2bwpB1 ARG 225 HG2 -0.04 0.29 0.04 -0.04 1.67 1.92 2bwpB1 ARG 225 HG3 -0.03 -0.14 -0.30 -0.04 1.67 1.16 2bwpB1 ARG 225 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2bwpB1 ARG 225 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.09 2bwpB1 GLY 226 H -0.01 0.36 -0.40 -0.55 8.43 7.84 2bwpB1 GLY 226 HA2 -0.01 0.04 0.03 -0.51 4.01 3.56 2bwpB1 GLY 226 HA3 0.01 0.20 0.34 -0.51 4.01 4.04 2bwpB1 ALA 227 H -0.02 0.00 -0.26 -0.55 8.40 7.58 2bwpB1 ALA 227 HA -0.14 0.10 0.50 -0.75 4.34 4.04 2bwpB1 ALA 227 HB3 -0.16 0.03 0.02 -0.04 1.41 1.26 2bwpB1 GLY 228 H 0.09 0.73 -0.20 -0.55 8.43 8.50 2bwpB1 GLY 228 HA2 0.19 0.09 0.01 -0.51 4.01 3.80 2bwpB1 GLY 228 HA3 0.15 0.13 0.76 -0.51 4.01 4.55 2bwpB1 VAL 229 H 0.12 0.14 0.08 -0.55 8.24 8.03 2bwpB1 VAL 229 HA 0.10 0.13 0.36 -0.75 4.13 3.96 2bwpB1 VAL 229 HB 0.11 -0.05 0.07 -0.04 2.12 2.20 2bwpB1 VAL 229 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.95 2bwpB1 VAL 229 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.92 2bwpB1 ALA 230 H 0.19 0.11 -0.14 -0.55 8.40 8.01 2bwpB1 ALA 230 HA 0.13 0.09 0.28 -0.75 4.34 4.09 2bwpB1 ALA 230 HB3 0.30 0.04 -0.16 -0.04 1.41 1.55 2bwpB1 GLU 231 H 0.13 0.14 -0.63 -0.55 8.60 7.69 2bwpB1 GLU 231 HA 0.10 0.04 0.38 -0.75 4.29 4.05 2bwpB1 GLU 231 HB2 0.03 0.06 -0.07 -0.04 2.09 2.07 2bwpB1 GLU 231 HB3 0.06 0.11 -0.01 -0.04 1.99 2.11 2bwpB1 GLU 231 HG2 0.03 0.02 -0.13 -0.04 2.34 2.23 2bwpB1 GLU 231 HG3 0.03 0.08 0.03 -0.04 2.34 2.44 2bwpB1 ARG 232 H 0.10 0.33 -0.14 -0.55 8.46 8.20 2bwpB1 ARG 232 HA 0.06 0.03 0.51 -0.75 4.34 4.18 2bwpB1 ARG 232 HB2 0.13 -0.16 0.12 -0.04 1.90 1.95 2bwpB1 ARG 232 HB3 0.07 0.06 0.20 -0.04 1.80 2.09 2bwpB1 ARG 232 HG2 0.05 0.05 0.08 -0.04 1.67 1.80 2bwpB1 ARG 232 HG3 0.12 -0.04 0.06 -0.04 1.67 1.76 2bwpB1 ARG 232 HD2 -0.01 0.04 -0.12 -0.04 3.22 3.08 2bwpB1 ARG 232 HD3 -0.01 0.04 -0.08 -0.04 3.22 3.13 2bwpB1 ASP 233 H 0.06 0.51 -0.13 -0.55 8.40 8.29 2bwpB1 ASP 233 HA 0.02 0.17 0.59 -0.75 4.63 4.66 2bwpB1 ASP 233 HB2 0.04 -0.07 0.00 -0.04 2.71 2.64 2bwpB1 ASP 233 HB3 0.02 0.00 0.12 -0.04 2.70 2.81 2bwpB1 GLY 234 H 0.08 0.31 -0.53 -0.55 8.43 7.75 2bwpB1 GLY 234 HA2 0.10 0.00 0.33 -0.51 4.01 3.94 2bwpB1 GLY 234 HA3 0.09 0.06 0.42 -0.51 4.01 4.07 2bwpB1 LEU 235 H 0.12 0.77 0.05 -0.55 8.37 8.76 2bwpB1 LEU 235 HA -0.05 0.26 0.83 -0.75 4.35 4.64 2bwpB1 LEU 235 HB2 0.07 -0.09 -0.04 -0.04 1.64 1.53 2bwpB1 LEU 235 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 2bwpB1 LEU 235 HG 0.05 0.24 -0.45 -0.04 1.64 1.44 2bwpB1 LEU 235 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 2bwpB1 LEU 235 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 2bwpB1 MET 236 H 0.21 0.20 -0.15 -0.55 8.47 8.18 2bwpB1 MET 236 HA 0.39 -0.01 0.19 -0.75 4.52 4.34 2bwpB1 MET 236 HB2 0.22 0.05 -0.02 -0.04 2.15 2.35 2bwpB1 MET 236 HB3 0.33 0.25 -0.03 -0.04 2.03 2.55 2bwpB1 MET 236 HG2 0.37 -0.17 -0.23 -0.04 2.63 2.56 2bwpB1 MET 236 HG3 0.17 -0.04 -0.34 -0.04 2.56 2.31 2bwpB1 MET 236 HE3 0.03 0.09 -0.10 -0.04 2.10 2.08 2bwpB1 HIS 237 H 0.31 0.07 -0.36 -0.55 8.41 7.88 2bwpB1 HIS 237 HA 0.09 0.18 0.33 -0.75 4.63 4.47 2bwpB1 HIS 237 HB2 0.04 0.03 0.04 -0.04 3.26 3.34 2bwpB1 HIS 237 HB3 0.06 0.01 0.03 -0.04 3.20 3.25 2bwpB1 HIS 237 HD2 0.02 0.01 -0.14 -0.04 6.97 6.83 2bwpB1 HIS 237 HE1 0.03 0.29 0.14 -0.04 7.75 8.17 2bwpB1 ARG 238 H -0.28 0.32 -0.54 -0.55 8.46 7.41 2bwpB1 ARG 238 HA -0.11 0.16 0.58 -0.75 4.34 4.21 2bwpB1 ARG 238 HB2 -0.26 0.07 0.05 -0.04 1.90 1.72 2bwpB1 ARG 238 HB3 -0.12 -0.06 0.05 -0.04 1.80 1.63 2bwpB1 ARG 238 HG2 -0.12 0.04 -0.02 -0.04 1.67 1.53 2bwpB1 ARG 238 HG3 -0.41 -0.02 -0.17 -0.04 1.67 1.02 2bwpB1 ARG 238 HD2 -0.09 0.02 -0.04 -0.04 3.22 3.07 2bwpB1 ARG 238 HD3 -0.30 -0.01 -0.01 -0.04 3.22 2.85 2bwpB1 ILE 239 H -0.07 0.39 -0.32 -0.55 8.25 7.71 2bwpB1 ILE 239 HA -0.14 -0.01 0.68 -0.75 4.18 3.96 2bwpB1 ILE 239 HB -0.46 0.22 0.09 -0.04 1.89 1.70 2bwpB1 ILE 239 HG12 -0.08 0.12 -0.18 -0.04 1.49 1.30 2bwpB1 ILE 239 HG13 -0.21 -0.15 -0.12 -0.04 1.21 0.69 2bwpB1 ILE 239 HG23 -1.16 -0.05 -0.28 -0.04 0.93 -0.60 2bwpB1 ILE 239 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 2bwpB1 ASP 240 H -0.09 0.10 0.26 -0.55 8.40 8.13 2bwpB1 ASP 240 HA -0.03 0.10 0.61 -0.75 4.63 4.57 2bwpB1 ASP 240 HB2 -0.01 0.11 0.33 -0.04 2.71 3.10 2bwpB1 ASP 240 HB3 0.01 -0.04 0.09 -0.04 2.70 2.71 2bwpB1 ILE 241 H -0.20 0.45 0.26 -0.55 8.25 8.21 2bwpB1 ILE 241 HA -0.09 0.33 1.06 -0.75 4.18 4.73 2bwpB1 ILE 241 HB -0.16 -0.05 0.10 -0.04 1.89 1.74 2bwpB1 ILE 241 HG12 0.05 0.00 -0.13 -0.04 1.49 1.36 2bwpB1 ILE 241 HG13 0.03 -0.09 -0.46 -0.04 1.21 0.65 2bwpB1 ILE 241 HG23 -0.20 -0.03 -0.20 -0.04 0.93 0.46 2bwpB1 ILE 241 HD13 0.21 0.00 -0.13 -0.04 0.88 0.92 2bwpB1 PHE 242 H 0.00 0.77 0.38 -0.55 8.34 8.94 2bwpB1 PHE 242 HA -0.34 0.17 1.02 -0.75 4.62 4.71 2bwpB1 PHE 242 HB2 -0.36 0.02 0.16 -0.04 3.15 2.94 2bwpB1 PHE 242 HB3 -0.52 -0.07 -0.06 -0.04 3.06 2.37 2bwpB1 PHE 242 HD2 -0.17 0.00 -0.02 -0.04 7.28 7.05 2bwpB1 PHE 242 HE2 0.04 0.03 -0.02 -0.04 7.38 7.39 2bwpB1 PHE 242 HZ 0.07 -0.13 -0.04 -0.04 7.32 7.18 2bwpB1 ASN 243 H -0.24 0.58 0.44 -0.55 8.53 8.77 2bwpB1 ASN 243 HA -0.24 0.34 1.02 -0.75 4.76 5.13 2bwpB1 ASN 243 HB2 -0.27 0.10 0.01 -0.04 2.88 2.67 2bwpB1 ASN 243 HB3 -0.24 -0.05 0.17 -0.04 2.79 2.63 2bwpB1 ASN 243 HD21 -0.16 -0.06 0.08 -0.04 7.03 6.86 2bwpB1 ASN 243 HD22 -0.16 0.18 0.06 -0.04 7.74 7.78 2bwpB1 GLY 244 H -0.82 0.63 0.28 -0.55 8.43 7.98 2bwpB1 GLY 244 HA2 -0.24 -0.02 0.70 -0.51 4.01 3.94 2bwpB1 GLY 244 HA3 -0.58 0.15 0.26 -0.51 4.01 3.32 2bwpB1 THR 245 H -0.06 0.25 0.24 -0.55 8.28 8.16 2bwpB1 THR 245 HA -0.09 0.15 1.15 -0.75 4.39 4.84 2bwpB1 THR 245 HB -0.12 -0.04 0.08 -0.04 4.32 4.20 2bwpB1 THR 245 HG23 -0.06 0.00 0.06 -0.04 1.22 1.18 2bwpB1 LEU 246 H 0.05 0.93 0.23 -0.55 8.37 9.02 2bwpB1 LEU 246 HA 0.31 0.20 0.72 -0.75 4.35 4.82 2bwpB1 LEU 246 HB2 0.09 0.19 -0.37 -0.04 1.64 1.51 2bwpB1 LEU 246 HB3 0.10 0.00 0.02 -0.04 1.64 1.73 2bwpB1 LEU 246 HG 0.25 -0.16 -0.49 -0.04 1.64 1.20 2bwpB1 LEU 246 HD13 0.10 0.01 -0.15 -0.04 0.93 0.84 2bwpB1 LEU 246 HD23 0.10 0.03 -0.24 -0.04 0.89 0.73 2bwpB1 ALA 247 H 0.03 -0.00 -0.09 -0.55 8.40 7.78 2bwpB1 ALA 247 HA 0.10 0.24 0.03 -0.75 4.34 3.96 2bwpB1 ALA 247 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 2bwpB1 LYS 248 H 0.04 -0.01 -0.34 -0.55 8.42 7.55 2bwpB1 LYS 248 HA -0.11 0.31 0.88 -0.75 4.32 4.64 2bwpB1 LYS 248 HB2 -0.04 -0.01 0.20 -0.04 1.87 1.98 2bwpB1 LYS 248 HB3 -0.14 0.20 0.22 -0.04 1.79 2.03 2bwpB1 LYS 248 HG2 -0.18 0.08 -0.05 -0.04 1.46 1.26 2bwpB1 LYS 248 HG3 -0.10 -0.19 -0.38 -0.04 1.46 0.75 2bwpB1 LYS 248 HD2 -0.28 0.01 -0.01 -0.04 1.69 1.38 2bwpB1 LYS 248 HD3 -0.33 0.10 -0.02 -0.04 1.68 1.39 2bwpB1 LYS 248 HE2 -0.13 -0.11 -0.05 -0.04 2.99 2.66 2bwpB1 LYS 248 HE3 -0.26 -0.07 -0.04 -0.04 2.99 2.57 2bwpB1 ALA 249 H 0.10 0.23 0.15 -0.55 8.40 8.34 2bwpB1 ALA 249 HA 0.06 -0.11 0.43 -0.75 4.34 3.97 2bwpB1 ALA 249 HB3 -0.15 0.09 0.07 -0.04 1.41 1.38 2bwpB1 TYR 250 H -0.03 -0.03 -0.42 -0.55 8.29 7.27 2bwpB1 TYR 250 HA 0.04 0.18 0.43 -0.75 4.56 4.46 2bwpB1 TYR 250 HB2 0.06 -0.13 -0.06 -0.04 3.06 2.89 2bwpB1 TYR 250 HB3 0.05 0.03 0.06 -0.04 2.98 3.09 2bwpB1 TYR 250 HD2 0.08 0.09 -0.10 -0.04 7.15 7.18 2bwpB1 TYR 250 HE2 0.06 0.04 -0.07 -0.04 6.85 6.84 2bwpB1 GLY 251 H 0.09 0.30 -0.68 -0.55 8.43 7.59 2bwpB1 GLY 251 HA2 0.07 0.02 0.16 -0.51 4.01 3.74 2bwpB1 GLY 251 HA3 0.10 -0.05 -0.02 -0.51 4.01 3.52 2bwpB1 VAL 252 H 0.13 0.35 -0.30 -0.55 8.24 7.86 2bwpB1 VAL 252 HA 0.09 0.23 0.95 -0.75 4.13 4.65 2bwpB1 VAL 252 HB 0.11 -0.04 0.13 -0.04 2.12 2.28 2bwpB1 VAL 252 HG13 0.08 0.02 0.08 -0.04 0.97 1.12 2bwpB1 VAL 252 HG23 0.07 0.06 -0.32 -0.04 0.95 0.71 2bwpB1 PHE 253 H 0.17 0.35 0.08 -0.55 8.34 8.38 2bwpB1 PHE 253 HA 0.03 0.00 0.57 -0.75 4.62 4.48 2bwpB1 PHE 253 HB2 0.01 0.15 -0.27 -0.04 3.15 3.00 2bwpB1 PHE 253 HB3 0.02 -0.02 -0.07 -0.04 3.06 2.95 2bwpB1 PHE 253 HD2 0.02 0.02 0.04 -0.04 7.28 7.31 2bwpB1 PHE 253 HE2 0.01 -0.02 0.08 -0.04 7.38 7.41 2bwpB1 PHE 253 HZ 0.01 -0.03 0.04 -0.04 7.32 7.31 2bwpB1 GLY 254 H -1.03 0.09 0.18 -0.55 8.43 7.12 2bwpB1 GLY 254 HA2 -0.34 0.28 -0.01 -0.51 4.01 3.43 2bwpB1 GLY 254 HA3 -0.04 0.25 0.69 -0.51 4.01 4.40 2bwpB1 GLY 255 H 0.07 0.69 0.06 -0.55 8.43 8.71 2bwpB1 GLY 255 HA2 0.03 0.05 0.63 -0.51 4.01 4.21 2bwpB1 GLY 255 HA3 -0.03 -0.10 0.07 -0.51 4.01 3.43 2bwpB1 TYR 256 H -0.26 0.56 0.35 -0.55 8.29 8.38 2bwpB1 TYR 256 HA 0.39 0.21 0.92 -0.75 4.56 5.32 2bwpB1 TYR 256 HB2 0.13 0.15 0.01 -0.04 3.06 3.31 2bwpB1 TYR 256 HB3 0.12 -0.00 -0.40 -0.04 2.98 2.65 2bwpB1 TYR 256 HD2 0.07 0.01 -0.59 -0.04 7.15 6.60 2bwpB1 TYR 256 HE2 0.07 0.07 -0.33 -0.04 6.85 6.62 2bwpB1 ILE 257 H 0.43 0.50 0.39 -0.55 8.25 9.02 2bwpB1 ILE 257 HA 0.11 0.32 0.86 -0.75 4.18 4.71 2bwpB1 ILE 257 HB 0.08 0.07 0.05 -0.04 1.89 2.06 2bwpB1 ILE 257 HG12 0.49 -0.02 0.00 -0.04 1.49 1.92 2bwpB1 ILE 257 HG13 0.23 -0.11 -0.04 -0.04 1.21 1.24 2bwpB1 ILE 257 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2bwpB1 ILE 257 HD13 0.15 0.01 -0.15 -0.04 0.88 0.86 2bwpB1 ALA 258 H 0.13 0.57 0.31 -0.55 8.40 8.86 2bwpB1 ALA 258 HA 0.12 0.21 0.94 -0.75 4.34 4.86 2bwpB1 ALA 258 HB3 0.14 -0.01 -0.02 -0.04 1.41 1.48 2bwpB1 ALA 259 H 0.09 0.50 0.19 -0.55 8.40 8.63 2bwpB1 ALA 259 HA 0.08 0.30 0.58 -0.75 4.34 4.54 2bwpB1 ALA 259 HB3 0.06 -0.02 0.04 -0.04 1.41 1.45 2bwpB1 SER 260 H 0.06 0.23 0.21 -0.55 8.46 8.41 2bwpB1 SER 260 HA 0.05 0.03 0.74 -0.75 4.49 4.56 2bwpB1 SER 260 HB2 0.04 0.00 0.19 -0.04 3.95 4.14 2bwpB1 SER 260 HB3 0.05 0.18 0.19 -0.04 3.93 4.31 2bwpB1 ALA 261 H 0.03 0.20 0.15 -0.55 8.40 8.23 2bwpB1 ALA 261 HA 0.02 0.06 0.38 -0.75 4.34 4.04 2bwpB1 ALA 261 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 2bwpB1 ARG 262 H 0.03 0.11 -0.13 -0.55 8.46 7.92 2bwpB1 ARG 262 HA 0.02 0.11 0.46 -0.75 4.34 4.18 2bwpB1 ARG 262 HB2 0.04 0.10 -0.01 -0.04 1.90 1.98 2bwpB1 ARG 262 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 2bwpB1 ARG 262 HG2 0.03 -0.03 0.06 -0.04 1.67 1.70 2bwpB1 ARG 262 HG3 0.05 -0.12 0.05 -0.04 1.67 1.61 2bwpB1 ARG 262 HD2 0.05 0.03 0.01 -0.04 3.22 3.26 2bwpB1 ARG 262 HD3 0.05 0.06 -0.02 -0.04 3.22 3.28 2bwpB1 MET 263 H 0.05 0.02 -0.25 -0.55 8.47 7.75 2bwpB1 MET 263 HA 0.06 0.10 0.30 -0.75 4.52 4.23 2bwpB1 MET 263 HB2 0.09 -0.01 0.10 -0.04 2.15 2.29 2bwpB1 MET 263 HB3 0.06 0.02 0.07 -0.04 2.03 2.14 2bwpB1 MET 263 HG2 0.09 0.03 -0.06 -0.04 2.63 2.65 2bwpB1 MET 263 HG3 0.09 -0.03 -0.26 -0.04 2.56 2.32 2bwpB1 MET 263 HE3 0.22 0.01 -0.04 -0.04 2.10 2.25 2bwpB1 VAL 264 H 0.03 0.67 -0.18 -0.55 8.24 8.21 2bwpB1 VAL 264 HA 0.02 0.00 0.39 -0.75 4.13 3.78 2bwpB1 VAL 264 HB 0.01 0.04 -0.06 -0.04 2.12 2.07 2bwpB1 VAL 264 HG13 -0.05 0.01 -0.29 -0.04 0.97 0.60 2bwpB1 VAL 264 HG23 0.05 -0.02 -0.39 -0.04 0.95 0.55 2bwpB1 ASP 265 H -0.00 0.77 -0.05 -0.55 8.40 8.57 2bwpB1 ASP 265 HA -0.06 -0.02 0.30 -0.75 4.63 4.10 2bwpB1 ASP 265 HB2 -0.01 0.03 0.10 -0.04 2.71 2.80 2bwpB1 ASP 265 HB3 0.00 0.06 0.09 -0.04 2.70 2.82 2bwpB1 ALA 266 H 0.01 0.55 -0.31 -0.55 8.40 8.10 2bwpB1 ALA 266 HA 0.13 0.05 0.42 -0.75 4.34 4.19 2bwpB1 ALA 266 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 2bwpB1 VAL 267 H 0.02 0.50 -0.06 -0.55 8.24 8.15 2bwpB1 VAL 267 HA 0.07 0.05 0.42 -0.75 4.13 3.92 2bwpB1 VAL 267 HB 0.04 0.03 0.12 -0.04 2.12 2.27 2bwpB1 VAL 267 HG13 0.20 -0.02 -0.20 -0.04 0.97 0.91 2bwpB1 VAL 267 HG23 0.08 0.04 -0.00 -0.04 0.95 1.03 2bwpB1 ARG 268 H -0.15 0.71 -0.10 -0.55 8.46 8.37 2bwpB1 ARG 268 HA -0.81 -0.07 0.33 -0.75 4.34 3.04 2bwpB1 ARG 268 HB2 -0.58 -0.09 0.02 -0.04 1.90 1.21 2bwpB1 ARG 268 HB3 -0.23 0.14 0.06 -0.04 1.80 1.73 2bwpB1 ARG 268 HG2 -0.20 0.08 -0.42 -0.04 1.67 1.09 2bwpB1 ARG 268 HG3 -0.65 -0.08 -0.04 -0.04 1.67 0.85 2bwpB1 ARG 268 HD2 -0.06 -0.05 -0.07 -0.04 3.22 3.00 2bwpB1 ARG 268 HD3 -0.17 -0.04 -0.07 -0.04 3.22 2.90 2bwpB1 SER 269 H -0.03 0.38 -0.43 -0.55 8.46 7.83 2bwpB1 SER 269 HA -0.11 0.03 0.45 -0.75 4.49 4.10 2bwpB1 SER 269 HB2 0.01 0.12 0.16 -0.04 3.95 4.20 2bwpB1 SER 269 HB3 -0.25 -0.06 0.06 -0.04 3.93 3.63 2bwpB1 TYR 270 H 0.14 0.34 -0.20 -0.55 8.29 8.02 2bwpB1 TYR 270 HA 0.02 0.22 1.07 -0.75 4.56 5.12 2bwpB1 TYR 270 HB2 -0.02 0.14 0.05 -0.04 3.06 3.19 2bwpB1 TYR 270 HB3 0.00 -0.05 0.01 -0.04 2.98 2.90 2bwpB1 TYR 270 HD2 -0.02 0.07 0.01 -0.04 7.15 7.17 2bwpB1 TYR 270 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 2bwpB1 ALA 271 H 0.13 0.53 0.06 -0.55 8.40 8.58 2bwpB1 ALA 271 HA 0.17 0.19 0.55 -0.75 4.34 4.50 2bwpB1 ALA 271 HB3 0.23 -0.03 0.04 -0.04 1.41 1.61 2bwpB1 PRO 272 HA 0.36 0.08 0.44 -0.51 4.44 4.81 2bwpB1 PRO 272 HB2 0.21 0.01 -0.04 -0.04 2.28 2.41 2bwpB1 PRO 272 HB3 0.27 0.07 0.10 -0.04 2.02 2.43 2bwpB1 PRO 272 HG2 0.13 -0.02 0.09 -0.04 2.03 2.19 2bwpB1 PRO 272 HG3 0.13 0.11 0.09 -0.04 2.03 2.32 2bwpB1 PRO 272 HD2 0.15 0.06 0.29 -0.04 3.68 4.13 2bwpB1 PRO 272 HD3 0.17 0.44 0.32 -0.04 3.65 4.53 2bwpB1 GLY 273 H 0.21 0.16 -0.23 -0.55 8.43 8.03 2bwpB1 GLY 273 HA2 0.19 0.09 0.25 -0.51 4.01 4.03 2bwpB1 GLY 273 HA3 0.23 -0.01 0.19 -0.51 4.01 3.91 2bwpB1 PHE 274 H 0.36 0.28 -0.43 -0.55 8.34 7.99 2bwpB1 PHE 274 HA 0.03 0.04 0.68 -0.75 4.62 4.62 2bwpB1 PHE 274 HB2 -0.02 -0.11 -0.06 -0.04 3.15 2.92 2bwpB1 PHE 274 HB3 0.03 0.21 0.07 -0.04 3.06 3.33 2bwpB1 PHE 274 HD2 -0.55 0.07 -0.14 -0.04 7.28 6.62 2bwpB1 PHE 274 HE2 -0.22 0.01 -0.01 -0.04 7.38 7.12 2bwpB1 PHE 274 HZ -0.15 -0.05 -0.00 -0.04 7.32 7.08 2bwpB1 ILE 275 H 0.16 0.48 0.03 -0.55 8.25 8.36 2bwpB1 ILE 275 HA -0.17 -0.01 0.38 -0.75 4.18 3.63 2bwpB1 ILE 275 HB -0.46 -0.00 0.10 -0.04 1.89 1.49 2bwpB1 ILE 275 HG12 -0.02 -0.02 -0.00 -0.04 1.49 1.41 2bwpB1 ILE 275 HG13 0.13 0.09 -0.01 -0.04 1.21 1.38 2bwpB1 ILE 275 HG23 -0.73 -0.03 -0.11 -0.04 0.93 0.02 2bwpB1 ILE 275 HD13 -0.08 0.02 -0.28 -0.04 0.88 0.50 2bwpB1 PHE 276 H 0.09 0.57 -0.11 -0.55 8.34 8.34 2bwpB1 PHE 276 HA -0.03 0.10 0.36 -0.75 4.62 4.29 2bwpB1 PHE 276 HB2 0.03 0.10 0.11 -0.04 3.15 3.35 2bwpB1 PHE 276 HB3 0.01 -0.04 0.17 -0.04 3.06 3.16 2bwpB1 PHE 276 HD2 0.02 0.02 0.04 -0.04 7.28 7.32 2bwpB1 PHE 276 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 2bwpB1 PHE 276 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2bwpB1 SER 277 H -0.09 0.44 -0.36 -0.55 8.46 7.91 2bwpB1 SER 277 HA 0.04 0.10 0.82 -0.75 4.49 4.69 2bwpB1 SER 277 HB2 0.07 0.03 -0.31 -0.04 3.95 3.69 2bwpB1 SER 277 HB3 -0.00 0.02 -0.07 -0.04 3.93 3.83 2bwpB1 THR 278 H 0.00 0.09 0.07 -0.55 8.28 7.90 2bwpB1 THR 278 HA -0.05 0.02 0.08 -0.75 4.39 3.69 2bwpB1 THR 278 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 2bwpB1 THR 278 HG23 0.00 0.09 -0.04 -0.04 1.22 1.22 2bwpB1 SER 279 H -0.09 0.52 0.36 -0.55 8.46 8.70 2bwpB1 SER 279 HA -0.08 0.04 0.59 -0.75 4.49 4.29 2bwpB1 SER 279 HB2 -0.28 -0.06 0.07 -0.04 3.95 3.65 2bwpB1 SER 279 HB3 -0.27 -0.10 0.03 -0.04 3.93 3.55 2bwpB1 LEU 280 H 0.15 0.05 0.06 -0.55 8.37 8.09 2bwpB1 LEU 280 HA 0.14 0.08 0.35 -0.75 4.35 4.17 2bwpB1 LEU 280 HB2 0.19 -0.05 0.06 -0.04 1.64 1.80 2bwpB1 LEU 280 HB3 0.08 0.01 -0.17 -0.04 1.64 1.52 2bwpB1 LEU 280 HG 0.17 0.02 -0.05 -0.04 1.64 1.73 2bwpB1 LEU 280 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.08 2bwpB1 LEU 280 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 2bwpB1 PRO 281 HA 0.02 0.06 0.53 -0.51 4.44 4.54 2bwpB1 PRO 281 HB2 -0.03 -0.24 0.15 -0.04 2.28 2.11 2bwpB1 PRO 281 HB3 -0.03 0.46 0.31 -0.04 2.02 2.72 2bwpB1 PRO 281 HG2 -0.02 0.04 0.14 -0.04 2.03 2.15 2bwpB1 PRO 281 HG3 0.00 0.06 0.18 -0.04 2.03 2.23 2bwpB1 PRO 281 HD2 0.09 0.03 0.20 -0.04 3.68 3.96 2bwpB1 PRO 281 HD3 0.08 0.17 0.19 -0.04 3.65 4.06 2bwpB1 PRO 282 HA -0.30 -0.03 0.36 -0.51 4.44 3.96 2bwpB1 PRO 282 HB2 -0.43 0.12 -0.09 -0.04 2.28 1.84 2bwpB1 PRO 282 HB3 -0.48 -0.09 0.03 -0.04 2.02 1.44 2bwpB1 PRO 282 HG2 -0.06 0.24 -0.13 -0.04 2.03 2.04 2bwpB1 PRO 282 HG3 0.07 0.00 -0.00 -0.04 2.03 2.06 2bwpB1 PRO 282 HD2 -0.04 0.16 -0.24 -0.04 3.68 3.51 2bwpB1 PRO 282 HD3 0.06 0.15 -0.01 -0.04 3.65 3.81 2bwpB1 ALA 283 H -0.18 0.28 -0.33 -0.55 8.40 7.62 2bwpB1 ALA 283 HA -0.20 0.06 0.44 -0.75 4.34 3.89 2bwpB1 ALA 283 HB3 -0.11 0.04 0.03 -0.04 1.41 1.33 2bwpB1 ILE 284 H -0.07 0.24 -0.21 -0.55 8.25 7.66 2bwpB1 ILE 284 HA -0.00 0.05 0.47 -0.75 4.18 3.95 2bwpB1 ILE 284 HB 0.03 0.14 0.05 -0.04 1.89 2.07 2bwpB1 ILE 284 HG12 -0.01 0.01 0.10 -0.04 1.49 1.56 2bwpB1 ILE 284 HG13 0.09 -0.01 0.04 -0.04 1.21 1.28 2bwpB1 ILE 284 HG23 0.16 -0.04 -0.15 -0.04 0.93 0.86 2bwpB1 ILE 284 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 2bwpB1 ALA 285 H -0.10 0.46 -0.24 -0.55 8.40 7.97 2bwpB1 ALA 285 HA -0.03 0.00 0.33 -0.75 4.34 3.89 2bwpB1 ALA 285 HB3 -0.19 0.05 -0.11 -0.04 1.41 1.12 2bwpB1 ALA 286 H -0.07 0.53 -0.24 -0.55 8.40 8.07 2bwpB1 ALA 286 HA 0.11 -0.00 0.38 -0.75 4.34 4.07 2bwpB1 ALA 286 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 2bwpB1 GLY 287 H -0.02 0.49 -0.23 -0.55 8.43 8.13 2bwpB1 GLY 287 HA2 -0.00 0.07 0.38 -0.51 4.01 3.95 2bwpB1 GLY 287 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 2bwpB1 ALA 288 H 0.01 0.59 -0.05 -0.55 8.40 8.41 2bwpB1 ALA 288 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2bwpB1 ALA 288 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2bwpB1 GLN 289 H -0.02 0.62 -0.20 -0.55 8.47 8.32 2bwpB1 GLN 289 HA -0.10 -0.03 0.39 -0.75 4.36 3.87 2bwpB1 GLN 289 HB2 -0.04 -0.09 0.05 -0.04 2.15 2.03 2bwpB1 GLN 289 HB3 -0.01 0.27 0.20 -0.04 2.02 2.45 2bwpB1 GLN 289 HG2 0.01 0.00 -0.02 -0.04 2.40 2.34 2bwpB1 GLN 289 HG3 -0.01 0.04 -0.49 -0.04 2.39 1.89 2bwpB1 GLN 289 HE21 -0.04 0.01 -0.07 -0.04 6.97 6.83 2bwpB1 GLN 289 HE22 -0.03 -0.03 -0.17 -0.04 7.69 7.42 2bwpB1 ALA 290 H -0.00 0.55 -0.18 -0.55 8.40 8.23 2bwpB1 ALA 290 HA 0.02 -0.02 0.33 -0.75 4.34 3.92 2bwpB1 ALA 290 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2bwpB1 SER 291 H 0.00 0.58 -0.14 -0.55 8.46 8.36 2bwpB1 SER 291 HA 0.05 -0.04 0.43 -0.75 4.49 4.18 2bwpB1 SER 291 HB2 0.06 0.08 0.14 -0.04 3.95 4.19 2bwpB1 SER 291 HB3 0.08 0.00 0.19 -0.04 3.93 4.16 2bwpB1 ILE 292 H -0.15 0.68 -0.04 -0.55 8.25 8.18 2bwpB1 ILE 292 HA -0.14 -0.01 0.35 -0.75 4.18 3.63 2bwpB1 ILE 292 HB -0.24 0.07 0.11 -0.04 1.89 1.78 2bwpB1 ILE 292 HG12 -1.67 -0.08 -0.04 -0.04 1.49 -0.33 2bwpB1 ILE 292 HG13 -0.69 0.18 0.06 -0.04 1.21 0.73 2bwpB1 ILE 292 HG23 -0.24 -0.01 -0.17 -0.04 0.93 0.47 2bwpB1 ILE 292 HD13 -0.38 -0.04 -0.15 -0.04 0.88 0.27 2bwpB1 ALA 293 H -0.04 0.68 -0.04 -0.55 8.40 8.44 2bwpB1 ALA 293 HA -0.03 0.01 0.29 -0.75 4.34 3.85 2bwpB1 ALA 293 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2bwpB1 PHE 294 H 0.16 0.58 -0.26 -0.55 8.34 8.26 2bwpB1 PHE 294 HA -0.04 -0.04 0.47 -0.75 4.62 4.25 2bwpB1 PHE 294 HB2 -0.08 0.03 0.12 -0.04 3.15 3.18 2bwpB1 PHE 294 HB3 -0.11 0.13 0.17 -0.04 3.06 3.20 2bwpB1 PHE 294 HD2 -0.11 0.05 -0.07 -0.04 7.28 7.11 2bwpB1 PHE 294 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.28 2bwpB1 PHE 294 HZ 0.11 0.02 -0.07 -0.04 7.32 7.34 2bwpB1 LEU 295 H 0.16 0.61 -0.06 -0.55 8.37 8.54 2bwpB1 LEU 295 HA -0.09 -0.07 0.50 -0.75 4.35 3.95 2bwpB1 LEU 295 HB2 0.28 0.06 0.14 -0.04 1.64 2.07 2bwpB1 LEU 295 HB3 0.05 0.01 0.13 -0.04 1.64 1.79 2bwpB1 LEU 295 HG 0.23 0.08 0.07 -0.04 1.64 1.98 2bwpB1 LEU 295 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 2bwpB1 LEU 295 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 2bwpB1 LYS 296 H -0.04 0.32 -0.48 -0.55 8.42 7.66 2bwpB1 LYS 296 HA -0.05 0.13 0.67 -0.75 4.32 4.32 2bwpB1 LYS 296 HB2 -0.06 0.14 0.08 -0.04 1.87 1.99 2bwpB1 LYS 296 HB3 -0.06 -0.11 0.07 -0.04 1.79 1.65 2bwpB1 LYS 296 HG2 -0.05 0.06 0.04 -0.04 1.46 1.47 2bwpB1 LYS 296 HG3 -0.04 0.21 -0.06 -0.04 1.46 1.54 2bwpB1 LYS 296 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 2bwpB1 LYS 296 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 2bwpB1 LYS 296 HE2 -0.10 -0.04 -0.07 -0.04 2.99 2.73 2bwpB1 LYS 296 HE3 -0.09 -0.05 -0.20 -0.04 2.99 2.60 2bwpB1 THR 297 H -0.21 0.39 -0.12 -0.55 8.28 7.79 2bwpB1 THR 297 HA -0.12 0.14 0.62 -0.75 4.39 4.28 2bwpB1 THR 297 HB -0.17 -0.13 0.20 -0.04 4.32 4.18 2bwpB1 THR 297 HG23 -0.14 0.07 0.10 -0.04 1.22 1.22 2bwpB1 ALA 298 H -0.10 0.17 0.21 -0.55 8.40 8.12 2bwpB1 ALA 298 HA -0.08 0.14 0.47 -0.75 4.34 4.12 2bwpB1 ALA 298 HB3 -0.06 0.02 0.12 -0.04 1.41 1.46 2bwpB1 GLU 299 H -0.19 0.08 -0.16 -0.55 8.60 7.78 2bwpB1 GLU 299 HA -0.08 0.07 0.48 -0.75 4.29 4.01 2bwpB1 GLU 299 HB2 -0.49 0.02 0.06 -0.04 2.09 1.64 2bwpB1 GLU 299 HB3 -0.13 0.04 -0.02 -0.04 1.99 1.83 2bwpB1 GLU 299 HG2 -0.07 -0.04 0.06 -0.04 2.34 2.24 2bwpB1 GLU 299 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2bwpB1 GLY 300 H -0.39 0.27 -0.31 -0.55 8.43 7.45 2bwpB1 GLY 300 HA2 -0.12 -0.01 0.55 -0.51 4.01 3.92 2bwpB1 GLY 300 HA3 -0.22 0.20 0.31 -0.51 4.01 3.79 2bwpB1 GLN 301 H -0.12 0.39 -0.12 -0.55 8.47 8.07 2bwpB1 GLN 301 HA -0.07 0.04 0.36 -0.75 4.36 3.94 2bwpB1 GLN 301 HB2 -0.07 0.11 0.13 -0.04 2.15 2.28 2bwpB1 GLN 301 HB3 -0.06 0.15 0.15 -0.04 2.02 2.21 2bwpB1 GLN 301 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.34 2bwpB1 GLN 301 HG3 -0.04 -0.06 -0.05 -0.04 2.39 2.20 2bwpB1 GLN 301 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.85 2bwpB1 GLN 301 HE22 -0.05 -0.08 0.05 -0.04 7.69 7.57 2bwpB1 LYS 302 H -0.06 0.32 -0.42 -0.55 8.42 7.71 2bwpB1 LYS 302 HA -0.03 -0.00 0.44 -0.75 4.32 3.98 2bwpB1 LYS 302 HB2 -0.00 0.22 0.16 -0.04 1.87 2.21 2bwpB1 LYS 302 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 2bwpB1 LYS 302 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 2bwpB1 LYS 302 HG3 -0.03 0.10 0.05 -0.04 1.46 1.55 2bwpB1 LYS 302 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 2bwpB1 LYS 302 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2bwpB1 LYS 302 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2bwpB1 LYS 302 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.88 2bwpB1 LEU 303 H -0.01 0.33 -0.20 -0.55 8.37 7.95 2bwpB1 LEU 303 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 2bwpB1 LEU 303 HB2 0.02 0.21 0.23 -0.04 1.64 2.06 2bwpB1 LEU 303 HB3 0.01 -0.04 0.08 -0.04 1.64 1.64 2bwpB1 LEU 303 HG 0.14 0.07 0.11 -0.04 1.64 1.91 2bwpB1 LEU 303 HD13 0.16 0.02 0.05 -0.04 0.93 1.12 2bwpB1 LEU 303 HD23 0.06 -0.03 0.02 -0.04 0.89 0.90 2bwpB1 ARG 304 H -0.06 0.46 -0.09 -0.55 8.46 8.22 2bwpB1 ARG 304 HA -0.13 0.01 0.59 -0.75 4.34 4.06 2bwpB1 ARG 304 HB2 -0.09 0.09 0.17 -0.04 1.90 2.02 2bwpB1 ARG 304 HB3 -0.15 -0.02 0.02 -0.04 1.80 1.61 2bwpB1 ARG 304 HG2 -0.18 -0.09 0.16 -0.04 1.67 1.52 2bwpB1 ARG 304 HG3 -0.10 0.09 0.07 -0.04 1.67 1.69 2bwpB1 ARG 304 HD2 -0.15 0.04 -0.37 -0.04 3.22 2.69 2bwpB1 ARG 304 HD3 -0.11 -0.05 -0.34 -0.04 3.22 2.67 2bwpB1 ASP 305 H -0.06 0.69 0.02 -0.55 8.40 8.50 2bwpB1 ASP 305 HA -0.04 -0.03 0.42 -0.75 4.63 4.22 2bwpB1 ASP 305 HB2 -0.04 0.16 0.21 -0.04 2.71 3.00 2bwpB1 ASP 305 HB3 -0.03 -0.07 -0.00 -0.04 2.70 2.57 2bwpB1 ALA 306 H -0.08 0.64 -0.15 -0.55 8.40 8.27 2bwpB1 ALA 306 HA -0.15 -0.03 0.45 -0.75 4.34 3.85 2bwpB1 ALA 306 HB3 -0.18 0.02 0.12 -0.04 1.41 1.33 2bwpB1 GLN 307 H -0.11 0.56 -0.11 -0.55 8.47 8.26 2bwpB1 GLN 307 HA -0.06 -0.02 0.20 -0.75 4.36 3.72 2bwpB1 GLN 307 HB2 -0.07 0.04 0.20 -0.04 2.15 2.27 2bwpB1 GLN 307 HB3 -0.11 0.06 0.25 -0.04 2.02 2.17 2bwpB1 GLN 307 HG2 0.03 -0.03 -0.14 -0.04 2.40 2.21 2bwpB1 GLN 307 HG3 0.04 0.13 0.15 -0.04 2.39 2.66 2bwpB1 GLN 307 HE21 -0.82 -0.16 -0.07 -0.04 6.97 5.88 2bwpB1 GLN 307 HE22 -0.13 0.18 -0.02 -0.04 7.69 7.69 2bwpB1 GLN 308 H -0.06 0.65 0.02 -0.55 8.47 8.53 2bwpB1 GLN 308 HA 0.06 -0.01 0.35 -0.75 4.36 4.01 2bwpB1 GLN 308 HB2 -0.01 0.10 0.15 -0.04 2.15 2.34 2bwpB1 GLN 308 HB3 0.04 -0.05 0.03 -0.04 2.02 1.99 2bwpB1 GLN 308 HG2 -0.13 0.18 0.09 -0.04 2.40 2.51 2bwpB1 GLN 308 HG3 -0.07 -0.06 -0.00 -0.04 2.39 2.22 2bwpB1 GLN 308 HE21 -0.09 -0.13 -0.00 -0.04 6.97 6.71 2bwpB1 GLN 308 HE22 -0.46 0.10 0.04 -0.04 7.69 7.34 2bwpB1 MET 309 H -0.00 0.56 -0.23 -0.55 8.47 8.25 2bwpB1 MET 309 HA 0.07 -0.05 0.37 -0.75 4.52 4.16 2bwpB1 MET 309 HB2 0.04 -0.04 0.11 -0.04 2.15 2.21 2bwpB1 MET 309 HB3 -0.01 0.20 0.22 -0.04 2.03 2.40 2bwpB1 MET 309 HG2 0.10 -0.05 -0.00 -0.04 2.63 2.64 2bwpB1 MET 309 HG3 0.30 0.03 -0.19 -0.04 2.56 2.65 2bwpB1 MET 309 HE3 0.08 -0.01 -0.02 -0.04 2.10 2.11 2bwpB1 HIS 310 H 0.12 0.66 -0.09 -0.55 8.41 8.56 2bwpB1 HIS 310 HA 0.09 -0.08 0.39 -0.75 4.63 4.27 2bwpB1 HIS 310 HB2 0.11 0.18 0.03 -0.04 3.26 3.55 2bwpB1 HIS 310 HB3 0.16 -0.08 -0.03 -0.04 3.20 3.20 2bwpB1 HIS 310 HD2 0.07 -0.14 -0.08 -0.04 6.97 6.77 2bwpB1 HIS 310 HE1 0.06 0.08 -0.28 -0.04 7.75 7.57 2bwpB1 ALA 311 H 0.17 0.63 -0.17 -0.55 8.40 8.49 2bwpB1 ALA 311 HA 0.15 0.01 0.46 -0.75 4.34 4.21 2bwpB1 ALA 311 HB3 0.14 0.06 0.09 -0.04 1.41 1.66 2bwpB1 LYS 312 H 0.10 0.66 -0.03 -0.55 8.42 8.60 2bwpB1 LYS 312 HA 0.06 -0.03 0.38 -0.75 4.32 3.98 2bwpB1 LYS 312 HB2 0.07 0.16 0.20 -0.04 1.87 2.26 2bwpB1 LYS 312 HB3 0.05 -0.06 -0.00 -0.04 1.79 1.74 2bwpB1 LYS 312 HG2 0.05 -0.06 0.02 -0.04 1.46 1.43 2bwpB1 LYS 312 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 2bwpB1 LYS 312 HD2 0.06 0.05 -0.10 -0.04 1.69 1.66 2bwpB1 LYS 312 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 2bwpB1 LYS 312 HE2 0.09 0.06 -0.05 -0.04 2.99 3.04 2bwpB1 LYS 312 HE3 0.07 -0.05 -0.04 -0.04 2.99 2.93 2bwpB1 VAL 313 H 0.09 0.61 -0.13 -0.55 8.24 8.27 2bwpB1 VAL 313 HA 0.03 -0.02 0.34 -0.75 4.13 3.72 2bwpB1 VAL 313 HB 0.06 0.09 0.12 -0.04 2.12 2.35 2bwpB1 VAL 313 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 2bwpB1 VAL 313 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 2bwpB1 LEU 314 H 0.06 0.68 -0.08 -0.55 8.37 8.48 2bwpB1 LEU 314 HA -0.07 -0.04 0.38 -0.75 4.35 3.87 2bwpB1 LEU 314 HB2 0.04 0.01 0.14 -0.04 1.64 1.78 2bwpB1 LEU 314 HB3 0.03 0.14 0.16 -0.04 1.64 1.93 2bwpB1 LEU 314 HG -0.18 0.01 -0.19 -0.04 1.64 1.23 2bwpB1 LEU 314 HD13 -0.35 -0.03 0.02 -0.04 0.93 0.53 2bwpB1 LEU 314 HD23 -0.15 -0.00 -0.03 -0.04 0.89 0.66 2bwpB1 LYS 315 H 0.01 0.68 -0.11 -0.55 8.42 8.44 2bwpB1 LYS 315 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 2bwpB1 LYS 315 HB2 0.02 0.07 0.12 -0.04 1.87 2.04 2bwpB1 LYS 315 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.69 2bwpB1 LYS 315 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.33 2bwpB1 LYS 315 HG3 0.04 0.37 0.02 -0.04 1.46 1.85 2bwpB1 LYS 315 HD2 0.02 -0.13 -0.02 -0.04 1.69 1.52 2bwpB1 LYS 315 HD3 0.03 0.11 -0.03 -0.04 1.68 1.75 2bwpB1 LYS 315 HE2 0.08 0.04 -0.21 -0.04 2.99 2.85 2bwpB1 LYS 315 HE3 0.06 -0.06 -0.15 -0.04 2.99 2.80 2bwpB1 MET 316 H -0.00 0.63 -0.09 -0.55 8.47 8.47 2bwpB1 MET 316 HA -0.01 -0.03 0.39 -0.75 4.52 4.12 2bwpB1 MET 316 HB2 -0.00 0.19 0.21 -0.04 2.15 2.51 2bwpB1 MET 316 HB3 -0.01 -0.07 -0.04 -0.04 2.03 1.88 2bwpB1 MET 316 HG2 0.01 -0.08 0.04 -0.04 2.63 2.56 2bwpB1 MET 316 HG3 0.02 0.25 0.03 -0.04 2.56 2.82 2bwpB1 MET 316 HE3 0.03 -0.02 -0.08 -0.04 2.10 1.99 2bwpB1 ARG 317 H -0.04 0.59 -0.10 -0.55 8.46 8.36 2bwpB1 ARG 317 HA -0.04 0.01 0.36 -0.75 4.34 3.92 2bwpB1 ARG 317 HB2 -0.08 0.07 0.08 -0.04 1.90 1.93 2bwpB1 ARG 317 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.69 2bwpB1 ARG 317 HG2 -0.02 -0.00 0.07 -0.04 1.67 1.67 2bwpB1 ARG 317 HG3 -0.03 -0.03 -0.05 -0.04 1.67 1.51 2bwpB1 ARG 317 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2bwpB1 ARG 317 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.09 2bwpB1 LEU 318 H -0.09 0.55 -0.19 -0.55 8.37 8.09 2bwpB1 LEU 318 HA -0.11 0.08 0.52 -0.75 4.35 4.08 2bwpB1 LEU 318 HB2 -0.11 0.08 0.10 -0.04 1.64 1.67 2bwpB1 LEU 318 HB3 -0.12 -0.08 -0.03 -0.04 1.64 1.37 2bwpB1 LEU 318 HG -0.22 0.22 0.02 -0.04 1.64 1.61 2bwpB1 LEU 318 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.38 2bwpB1 LEU 318 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.44 2bwpB1 LYS 319 H -0.05 0.64 0.01 -0.55 8.42 8.47 2bwpB1 LYS 319 HA -0.04 -0.02 0.60 -0.75 4.32 4.11 2bwpB1 LYS 319 HB2 -0.02 0.12 0.19 -0.04 1.87 2.12 2bwpB1 LYS 319 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 2bwpB1 LYS 319 HG2 -0.03 -0.01 0.12 -0.04 1.46 1.51 2bwpB1 LYS 319 HG3 -0.03 0.04 0.10 -0.04 1.46 1.53 2bwpB1 LYS 319 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.63 2bwpB1 LYS 319 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 2bwpB1 LYS 319 HE2 -0.03 0.03 0.02 -0.04 2.99 2.97 2bwpB1 LYS 319 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.94 2bwpB1 ALA 320 H -0.04 0.47 -0.29 -0.55 8.40 8.00 2bwpB1 ALA 320 HA -0.02 0.01 0.42 -0.75 4.34 3.99 2bwpB1 ALA 320 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.46 2bwpB1 LEU 321 H -0.04 0.24 -0.82 -0.55 8.37 7.21 2bwpB1 LEU 321 HA -0.03 0.12 0.86 -0.75 4.35 4.55 2bwpB1 LEU 321 HB2 -0.06 0.08 0.05 -0.04 1.64 1.66 2bwpB1 LEU 321 HB3 -0.05 -0.05 0.12 -0.04 1.64 1.62 2bwpB1 LEU 321 HG -0.05 0.20 -0.18 -0.04 1.64 1.57 2bwpB1 LEU 321 HD13 -0.09 -0.06 -0.01 -0.04 0.93 0.73 2bwpB1 LEU 321 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 2bwpB1 GLY 322 H -0.03 0.29 0.01 -0.55 8.43 8.15 2bwpB1 GLY 322 HA2 -0.02 0.01 0.34 -0.51 4.01 3.84 2bwpB1 GLY 322 HA3 -0.02 0.05 0.50 -0.51 4.01 4.03 2bwpB1 MET 323 H -0.03 0.14 0.19 -0.55 8.47 8.23 2bwpB1 MET 323 HA -0.02 0.21 0.30 -0.75 4.52 4.25 2bwpB1 MET 323 HB2 -0.05 0.15 -0.04 -0.04 2.15 2.16 2bwpB1 MET 323 HB3 -0.05 -0.10 -0.12 -0.04 2.03 1.72 2bwpB1 MET 323 HG2 -0.04 -0.05 -0.09 -0.04 2.63 2.41 2bwpB1 MET 323 HG3 -0.02 0.06 -0.06 -0.04 2.56 2.50 2bwpB1 MET 323 HE3 -0.03 0.02 -0.14 -0.04 2.10 1.91 2bwpB1 PRO 324 HA -0.01 0.12 0.58 -0.51 4.44 4.61 2bwpB1 PRO 324 HB2 0.00 -0.00 0.28 -0.04 2.28 2.52 2bwpB1 PRO 324 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2bwpB1 PRO 324 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 2bwpB1 PRO 324 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 2bwpB1 PRO 324 HD2 -0.00 0.06 0.09 -0.04 3.68 3.79 2bwpB1 PRO 324 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 2bwpB1 ILE 325 H -0.02 0.58 0.05 -0.55 8.25 8.31 2bwpB1 ILE 325 HA -0.00 0.31 1.07 -0.75 4.18 4.80 2bwpB1 ILE 325 HB -0.03 -0.03 -0.13 -0.04 1.89 1.66 2bwpB1 ILE 325 HG12 -0.03 -0.10 -0.63 -0.04 1.49 0.69 2bwpB1 ILE 325 HG13 -0.01 0.17 -0.11 -0.04 1.21 1.23 2bwpB1 ILE 325 HG23 -0.04 0.01 -0.02 -0.04 0.93 0.84 2bwpB1 ILE 325 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 2bwpB1 ILE 326 H -0.01 0.38 0.25 -0.55 8.25 8.31 2bwpB1 ILE 326 HA -0.08 0.17 1.10 -0.75 4.18 4.61 2bwpB1 ILE 326 HB -0.12 -0.03 -0.06 -0.04 1.89 1.63 2bwpB1 ILE 326 HG12 0.00 0.00 0.03 -0.04 1.49 1.48 2bwpB1 ILE 326 HG13 0.01 0.11 0.19 -0.04 1.21 1.48 2bwpB1 ILE 326 HG23 -0.06 -0.01 -0.00 -0.04 0.93 0.81 2bwpB1 ILE 326 HD13 0.08 -0.01 0.02 -0.04 0.88 0.92 2bwpB1 ASP 327 H -0.17 0.19 0.13 -0.55 8.40 8.00 2bwpB1 ASP 327 HA -0.06 0.23 0.94 -0.75 4.63 4.98 2bwpB1 ASP 327 HB2 -0.04 0.08 -0.05 -0.04 2.71 2.67 2bwpB1 ASP 327 HB3 -0.05 -0.00 0.18 -0.04 2.70 2.78 2bwpB1 HIS 328 H 0.02 0.33 0.14 -0.55 8.41 8.36 2bwpB1 HIS 328 HA 0.08 0.21 0.91 -0.75 4.63 5.08 2bwpB1 HIS 328 HB2 -0.01 0.21 -0.18 -0.04 3.26 3.24 2bwpB1 HIS 328 HB3 0.09 -0.14 0.20 -0.04 3.20 3.31 2bwpB1 HIS 328 HD2 0.06 0.01 -0.00 -0.04 6.97 6.99 2bwpB1 HIS 328 HE1 0.00 0.00 -0.08 -0.04 7.75 7.63 2bwpB1 GLY 329 H 0.10 0.11 -0.13 -0.55 8.43 7.96 2bwpB1 GLY 329 HA2 0.16 0.04 0.28 -0.51 4.01 3.98 2bwpB1 GLY 329 HA3 0.26 0.05 0.46 -0.51 4.01 4.27 2bwpB1 SER 330 H 0.09 0.08 -0.07 -0.55 8.46 8.02 2bwpB1 SER 330 HA 0.36 0.19 0.93 -0.75 4.49 5.22 2bwpB1 SER 330 HB2 -0.22 -0.14 0.13 -0.04 3.95 3.68 2bwpB1 SER 330 HB3 -0.58 0.10 -0.04 -0.04 3.93 3.37 2bwpB1 HIS 331 H 0.20 0.08 0.12 -0.55 8.41 8.26 2bwpB1 HIS 331 HA 0.09 0.14 0.47 -0.75 4.63 4.57 2bwpB1 HIS 331 HB2 0.01 0.14 0.06 -0.04 3.26 3.43 2bwpB1 HIS 331 HB3 0.01 -0.04 0.04 -0.04 3.20 3.17 2bwpB1 HIS 331 HD2 -0.24 0.07 -0.21 -0.04 6.97 6.55 2bwpB1 HIS 331 HE1 -0.05 0.28 0.07 -0.04 7.75 8.01 2bwpB1 ILE 332 H -0.36 -0.08 -0.24 -0.55 8.25 7.02 2bwpB1 ILE 332 HA -0.02 0.26 0.79 -0.75 4.18 4.45 2bwpB1 ILE 332 HB -0.23 -0.13 0.02 -0.04 1.89 1.51 2bwpB1 ILE 332 HG12 -0.02 0.09 -0.06 -0.04 1.49 1.46 2bwpB1 ILE 332 HG13 -0.78 -0.08 -0.17 -0.04 1.21 0.13 2bwpB1 ILE 332 HG23 -0.03 0.06 -0.24 -0.04 0.93 0.67 2bwpB1 ILE 332 HD13 -0.26 -0.01 -0.07 -0.04 0.88 0.50 2bwpB1 VAL 333 H 0.11 0.60 0.17 -0.55 8.24 8.56 2bwpB1 VAL 333 HA 0.05 0.22 0.88 -0.75 4.13 4.53 2bwpB1 VAL 333 HB 0.18 -0.05 0.15 -0.04 2.12 2.36 2bwpB1 VAL 333 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 2bwpB1 VAL 333 HG23 0.08 0.03 -0.21 -0.04 0.95 0.81 2bwpB1 PRO 334 HA 0.08 0.21 1.04 -0.51 4.44 5.26 2bwpB1 PRO 334 HB2 0.03 -0.05 0.00 -0.04 2.28 2.22 2bwpB1 PRO 334 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2bwpB1 PRO 334 HG2 0.03 -0.05 0.19 -0.04 2.03 2.16 2bwpB1 PRO 334 HG3 0.03 0.07 -0.08 -0.04 2.03 2.01 2bwpB1 PRO 334 HD2 0.02 0.24 0.29 -0.04 3.68 4.19 2bwpB1 PRO 334 HD3 0.02 0.16 -0.27 -0.04 3.65 3.52 2bwpB1 VAL 335 H 0.10 0.75 0.34 -0.55 8.24 8.87 2bwpB1 VAL 335 HA 0.04 0.31 0.90 -0.75 4.13 4.63 2bwpB1 VAL 335 HB 0.16 -0.11 0.16 -0.04 2.12 2.28 2bwpB1 VAL 335 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 2bwpB1 VAL 335 HG23 0.07 0.01 -0.23 -0.04 0.95 0.75 2bwpB1 VAL 336 H 0.02 0.55 0.22 -0.55 8.24 8.48 2bwpB1 VAL 336 HA 0.02 0.01 0.46 -0.75 4.13 3.87 2bwpB1 VAL 336 HB 0.01 0.07 0.17 -0.04 2.12 2.32 2bwpB1 VAL 336 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 2bwpB1 VAL 336 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2bwpB1 ILE 337 H 0.03 0.41 0.44 -0.55 8.25 8.58 2bwpB1 ILE 337 HA 0.04 0.23 0.89 -0.75 4.18 4.59 2bwpB1 ILE 337 HB 0.07 -0.07 0.01 -0.04 1.89 1.86 2bwpB1 ILE 337 HG12 0.05 -0.00 0.01 -0.04 1.49 1.50 2bwpB1 ILE 337 HG13 0.08 -0.02 -0.06 -0.04 1.21 1.17 2bwpB1 ILE 337 HG23 0.19 -0.02 -0.11 -0.04 0.93 0.95 2bwpB1 ILE 337 HD13 0.07 0.04 -0.25 -0.04 0.88 0.71 2bwpB1 GLY 338 H 0.03 0.56 0.12 -0.55 8.43 8.60 2bwpB1 GLY 338 HA2 0.02 0.06 0.04 -0.51 4.01 3.62 2bwpB1 GLY 338 HA3 0.00 0.19 0.42 -0.51 4.01 4.12 2bwpB1 ASP 339 H 0.04 0.18 -0.36 -0.55 8.40 7.71 2bwpB1 ASP 339 HA 0.03 0.21 0.81 -0.75 4.63 4.93 2bwpB1 ASP 339 HB2 0.01 0.17 -0.03 -0.04 2.71 2.82 2bwpB1 ASP 339 HB3 0.04 0.02 0.02 -0.04 2.70 2.73 2bwpB1 PRO 340 HA 0.05 0.04 0.22 -0.51 4.44 4.24 2bwpB1 PRO 340 HB2 0.06 0.27 -0.13 -0.04 2.28 2.43 2bwpB1 PRO 340 HB3 0.06 -0.05 0.06 -0.04 2.02 2.04 2bwpB1 PRO 340 HG2 0.04 0.01 0.15 -0.04 2.03 2.20 2bwpB1 PRO 340 HG3 0.04 0.18 0.15 -0.04 2.03 2.36 2bwpB1 PRO 340 HD2 0.03 0.15 0.25 -0.04 3.68 4.08 2bwpB1 PRO 340 HD3 0.04 0.04 0.19 -0.04 3.65 3.88 2bwpB1 VAL 341 H 0.06 0.12 -0.09 -0.55 8.24 7.78 2bwpB1 VAL 341 HA 0.05 0.17 0.50 -0.75 4.13 4.10 2bwpB1 VAL 341 HB 0.06 -0.03 0.08 -0.04 2.12 2.20 2bwpB1 VAL 341 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 2bwpB1 VAL 341 HG23 0.05 0.03 0.07 -0.04 0.95 1.06 2bwpB1 HIS 342 H 0.15 0.09 -0.11 -0.55 8.41 7.99 2bwpB1 HIS 342 HA 0.02 0.07 0.46 -0.75 4.63 4.43 2bwpB1 HIS 342 HB2 0.01 -0.03 0.09 -0.04 3.26 3.30 2bwpB1 HIS 342 HB3 0.01 0.06 0.03 -0.04 3.20 3.26 2bwpB1 HIS 342 HD2 0.01 -0.03 0.02 -0.04 6.97 6.93 2bwpB1 HIS 342 HE1 0.01 0.08 -0.00 -0.04 7.75 7.79 2bwpB1 THR 343 H 0.10 0.51 -0.25 -0.55 8.28 8.09 2bwpB1 THR 343 HA 0.05 0.05 0.34 -0.75 4.39 4.08 2bwpB1 THR 343 HB 0.04 0.09 -0.07 -0.04 4.32 4.34 2bwpB1 THR 343 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 2bwpB1 LYS 344 H 0.03 0.46 -0.10 -0.55 8.42 8.26 2bwpB1 LYS 344 HA 0.01 0.02 0.56 -0.75 4.32 4.15 2bwpB1 LYS 344 HB2 0.04 0.12 0.19 -0.04 1.87 2.18 2bwpB1 LYS 344 HB3 0.03 0.08 0.15 -0.04 1.79 2.01 2bwpB1 LYS 344 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 2bwpB1 LYS 344 HG3 0.04 -0.01 0.10 -0.04 1.46 1.55 2bwpB1 LYS 344 HD2 0.07 0.10 0.05 -0.04 1.69 1.86 2bwpB1 LYS 344 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 2bwpB1 LYS 344 HE2 0.07 -0.03 0.05 -0.04 2.99 3.03 2bwpB1 LYS 344 HE3 0.09 -0.00 0.01 -0.04 2.99 3.04 2bwpB1 ALA 345 H -0.02 0.51 -0.10 -0.55 8.40 8.24 2bwpB1 ALA 345 HA -0.03 -0.01 0.46 -0.75 4.34 4.00 2bwpB1 ALA 345 HB3 -0.13 0.04 0.14 -0.04 1.41 1.42 2bwpB1 VAL 346 H -0.11 0.57 -0.12 -0.55 8.24 8.04 2bwpB1 VAL 346 HA -0.06 0.04 0.41 -0.75 4.13 3.77 2bwpB1 VAL 346 HB -0.02 0.08 0.12 -0.04 2.12 2.26 2bwpB1 VAL 346 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 2bwpB1 VAL 346 HG23 -0.11 0.07 0.04 -0.04 0.95 0.91 2bwpB1 SER 347 H -0.02 0.52 -0.09 -0.55 8.46 8.33 2bwpB1 SER 347 HA -0.01 0.04 0.52 -0.75 4.49 4.28 2bwpB1 SER 347 HB2 -0.02 0.08 0.17 -0.04 3.95 4.14 2bwpB1 SER 347 HB3 -0.00 0.02 0.22 -0.04 3.93 4.13 2bwpB1 ASP 348 H -0.01 0.74 -0.08 -0.55 8.40 8.51 2bwpB1 ASP 348 HA -0.03 -0.05 0.41 -0.75 4.63 4.21 2bwpB1 ASP 348 HB2 -0.00 0.18 0.20 -0.04 2.71 3.04 2bwpB1 ASP 348 HB3 0.02 -0.09 0.01 -0.04 2.70 2.60 2bwpB1 MET 349 H -0.01 0.50 -0.19 -0.55 8.47 8.23 2bwpB1 MET 349 HA -0.01 -0.03 0.39 -0.75 4.52 4.12 2bwpB1 MET 349 HB2 -0.01 0.20 0.20 -0.04 2.15 2.50 2bwpB1 MET 349 HB3 0.03 0.08 0.01 -0.04 2.03 2.11 2bwpB1 MET 349 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.58 2bwpB1 MET 349 HG3 -0.01 -0.07 0.05 -0.04 2.56 2.48 2bwpB1 MET 349 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.01 2bwpB1 LEU 350 H 0.03 0.47 -0.22 -0.55 8.37 8.10 2bwpB1 LEU 350 HA 0.20 0.03 0.37 -0.75 4.35 4.20 2bwpB1 LEU 350 HB2 0.05 0.11 0.21 -0.04 1.64 1.96 2bwpB1 LEU 350 HB3 0.09 -0.04 0.00 -0.04 1.64 1.66 2bwpB1 LEU 350 HG 0.08 0.09 0.01 -0.04 1.64 1.78 2bwpB1 LEU 350 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.84 2bwpB1 LEU 350 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 2bwpB1 LEU 351 H -0.01 0.53 -0.08 -0.55 8.37 8.26 2bwpB1 LEU 351 HA -0.05 -0.03 0.32 -0.75 4.35 3.84 2bwpB1 LEU 351 HB2 -0.15 0.22 0.23 -0.04 1.64 1.90 2bwpB1 LEU 351 HB3 -0.33 -0.01 0.06 -0.04 1.64 1.32 2bwpB1 LEU 351 HG -0.26 -0.03 -0.02 -0.04 1.64 1.28 2bwpB1 LEU 351 HD13 -1.06 -0.02 -0.06 -0.04 0.93 -0.24 2bwpB1 LEU 351 HD23 -0.74 -0.03 -0.19 -0.04 0.89 -0.10 2bwpB1 SER 352 H -0.00 0.61 0.01 -0.55 8.46 8.53 2bwpB1 SER 352 HA 0.25 -0.03 0.20 -0.75 4.49 4.16 2bwpB1 SER 352 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 2bwpB1 SER 352 HB3 0.07 -0.04 -0.07 -0.04 3.93 3.85 2bwpB1 ASP 353 H -0.04 0.52 -0.10 -0.55 8.40 8.23 2bwpB1 ASP 353 HA -0.13 0.09 0.70 -0.75 4.63 4.54 2bwpB1 ASP 353 HB2 -0.41 0.21 0.08 -0.04 2.71 2.55 2bwpB1 ASP 353 HB3 -0.71 -0.04 0.00 -0.04 2.70 1.91 2bwpB1 TYR 354 H 0.04 0.25 -0.14 -0.55 8.29 7.89 2bwpB1 TYR 354 HA 0.06 0.20 0.97 -0.75 4.56 5.04 2bwpB1 TYR 354 HB2 0.03 0.11 0.09 -0.04 3.06 3.24 2bwpB1 TYR 354 HB3 0.05 -0.06 0.06 -0.04 2.98 2.99 2bwpB1 TYR 354 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 2bwpB1 TYR 354 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.71 2bwpB1 GLY 355 H 0.13 0.37 0.04 -0.55 8.43 8.44 2bwpB1 GLY 355 HA2 0.15 0.06 0.39 -0.51 4.01 4.10 2bwpB1 GLY 355 HA3 0.17 0.05 0.55 -0.51 4.01 4.27 2bwpB1 VAL 356 H 0.16 0.65 -0.08 -0.55 8.24 8.41 2bwpB1 VAL 356 HA 0.32 0.18 1.00 -0.75 4.13 4.88 2bwpB1 VAL 356 HB 0.13 0.02 -0.04 -0.04 2.12 2.19 2bwpB1 VAL 356 HG13 0.10 -0.02 -0.24 -0.04 0.97 0.76 2bwpB1 VAL 356 HG23 0.15 0.04 -0.20 -0.04 0.95 0.90 2bwpB1 TYR 357 H 0.33 0.64 0.15 -0.55 8.29 8.86 2bwpB1 TYR 357 HA -0.08 0.21 0.94 -0.75 4.56 4.88 2bwpB1 TYR 357 HB2 -0.13 0.04 -0.14 -0.04 3.06 2.79 2bwpB1 TYR 357 HB3 -0.00 -0.02 0.04 -0.04 2.98 2.96 2bwpB1 TYR 357 HD2 -0.11 0.03 -0.10 -0.04 7.15 6.92 2bwpB1 TYR 357 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.65 2bwpB1 VAL 358 H -0.01 0.36 -0.04 -0.55 8.24 8.01 2bwpB1 VAL 358 HA -0.46 0.00 0.52 -0.75 4.13 3.45 2bwpB1 VAL 358 HB -0.45 0.04 -0.22 -0.04 2.12 1.46 2bwpB1 VAL 358 HG13 -0.19 0.02 -0.08 -0.04 0.97 0.68 2bwpB1 VAL 358 HG23 -0.85 0.06 -0.18 -0.04 0.95 -0.06 2bwpB1 GLN 359 H -0.55 0.05 -0.00 -0.55 8.47 7.42 2bwpB1 GLN 359 HA 0.05 0.08 0.37 -0.75 4.36 4.10 2bwpB1 GLN 359 HB2 -0.12 -0.08 0.07 -0.04 2.15 1.97 2bwpB1 GLN 359 HB3 -0.12 -0.01 0.02 -0.04 2.02 1.87 2bwpB1 GLN 359 HG2 0.05 -0.08 -0.05 -0.04 2.40 2.27 2bwpB1 GLN 359 HG3 0.04 0.24 -0.16 -0.04 2.39 2.47 2bwpB1 GLN 359 HE21 0.15 0.23 0.09 -0.04 6.97 7.40 2bwpB1 GLN 359 HE22 0.11 0.06 0.04 -0.04 7.69 7.85 2bwpB1 PRO 360 HA -0.03 0.16 0.58 -0.51 4.44 4.65 2bwpB1 PRO 360 HB2 0.02 -0.01 -0.15 -0.04 2.28 2.10 2bwpB1 PRO 360 HB3 0.01 0.12 -0.28 -0.04 2.02 1.83 2bwpB1 PRO 360 HG2 0.04 0.01 0.12 -0.04 2.03 2.16 2bwpB1 PRO 360 HG3 0.03 0.02 0.13 -0.04 2.03 2.16 2bwpB1 PRO 360 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 2bwpB1 PRO 360 HD3 0.04 0.14 0.21 -0.04 3.65 3.99 2bwpB1 ILE 361 H -0.01 0.75 0.34 -0.55 8.25 8.78 2bwpB1 ILE 361 HA 0.01 0.10 0.86 -0.75 4.18 4.39 2bwpB1 ILE 361 HB -0.02 0.11 0.11 -0.04 1.89 2.06 2bwpB1 ILE 361 HG12 -0.02 -0.08 -0.08 -0.04 1.49 1.27 2bwpB1 ILE 361 HG13 -0.02 0.03 -0.43 -0.04 1.21 0.74 2bwpB1 ILE 361 HG23 -0.00 -0.03 -0.19 -0.04 0.93 0.66 2bwpB1 ILE 361 HD13 -0.07 0.03 -0.04 -0.04 0.88 0.76 2bwpB1 ASN 362 H 0.02 0.19 0.13 -0.55 8.53 8.32 2bwpB1 ASN 362 HA 0.06 0.12 0.79 -0.75 4.76 4.98 2bwpB1 ASN 362 HB2 0.09 -0.12 0.17 -0.04 2.88 2.98 2bwpB1 ASN 362 HB3 0.06 0.00 -0.12 -0.04 2.79 2.69 2bwpB1 ASN 362 HD21 0.04 0.08 -0.16 -0.04 7.03 6.95 2bwpB1 ASN 362 HD22 0.05 0.00 -0.06 -0.04 7.74 7.69 2bwpB1 PHE 363 H 0.20 0.09 0.11 -0.55 8.34 8.19 2bwpB1 PHE 363 HA -0.00 0.17 0.56 -0.75 4.62 4.59 2bwpB1 PHE 363 HB2 -0.00 -0.04 0.10 -0.04 3.15 3.18 2bwpB1 PHE 363 HB3 0.00 0.01 0.11 -0.04 3.06 3.14 2bwpB1 PHE 363 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.14 2bwpB1 PHE 363 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 2bwpB1 PHE 363 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2bwpB1 PRO 364 HA -1.68 0.06 0.29 -0.51 4.44 2.60 2bwpB1 PRO 364 HB2 -0.54 -0.00 0.08 -0.04 2.28 1.78 2bwpB1 PRO 364 HB3 -1.23 0.03 0.06 -0.04 2.02 0.84 2bwpB1 PRO 364 HG2 -0.23 -0.02 -0.02 -0.04 2.03 1.72 2bwpB1 PRO 364 HG3 -0.23 0.04 0.04 -0.04 2.03 1.84 2bwpB1 PRO 364 HD2 -0.13 0.06 0.11 -0.04 3.68 3.67 2bwpB1 PRO 364 HD3 -0.10 0.17 0.37 -0.04 3.65 4.05 2bwpB1 THR 365 H -0.14 0.41 0.14 -0.55 8.28 8.15 2bwpB1 THR 365 HA -0.10 -0.03 0.50 -0.75 4.39 4.01 2bwpB1 THR 365 HB -0.03 0.13 0.07 -0.04 4.32 4.45 2bwpB1 THR 365 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 2bwpB1 VAL 366 H -0.03 0.31 -0.27 -0.55 8.24 7.71 2bwpB1 VAL 366 HA -0.02 0.15 0.56 -0.75 4.13 4.07 2bwpB1 VAL 366 HB 0.01 0.08 -0.06 -0.04 2.12 2.10 2bwpB1 VAL 366 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 2bwpB1 VAL 366 HG23 0.03 0.04 -0.43 -0.04 0.95 0.55 2bwpB1 PRO 367 HA 0.23 0.01 0.47 -0.51 4.44 4.65 2bwpB1 PRO 367 HB2 0.03 0.07 -0.04 -0.04 2.28 2.30 2bwpB1 PRO 367 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 2bwpB1 PRO 367 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 2bwpB1 PRO 367 HG3 0.03 0.05 0.00 -0.04 2.03 2.07 2bwpB1 PRO 367 HD2 -0.00 0.12 0.09 -0.04 3.68 3.84 2bwpB1 PRO 367 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 2bwpB1 ARG 368 H 0.11 0.10 0.16 -0.55 8.46 8.27 2bwpB1 ARG 368 HA 0.07 -0.03 0.47 -0.75 4.34 4.10 2bwpB1 ARG 368 HB2 -0.07 0.03 0.11 -0.04 1.90 1.93 2bwpB1 ARG 368 HB3 -0.05 0.05 0.11 -0.04 1.80 1.87 2bwpB1 ARG 368 HG2 -0.16 0.01 0.11 -0.04 1.67 1.59 2bwpB1 ARG 368 HG3 -0.30 -0.04 0.14 -0.04 1.67 1.44 2bwpB1 ARG 368 HD2 -0.21 0.01 0.06 -0.04 3.22 3.03 2bwpB1 ARG 368 HD3 -0.25 0.04 0.06 -0.04 3.22 3.04 2bwpB1 GLY 369 H 0.02 0.08 0.18 -0.55 8.43 8.16 2bwpB1 GLY 369 HA2 0.01 0.24 0.44 -0.51 4.01 4.19 2bwpB1 GLY 369 HA3 0.00 0.12 0.54 -0.51 4.01 4.17 2bwpB1 THR 370 H 0.03 0.31 -0.37 -0.55 8.28 7.71 2bwpB1 THR 370 HA 0.02 0.21 0.81 -0.75 4.39 4.67 2bwpB1 THR 370 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 2bwpB1 THR 370 HG23 0.01 0.04 -0.28 -0.04 1.22 0.95 2bwpB1 GLU 371 H 0.03 -0.04 -0.18 -0.55 8.60 7.87 2bwpB1 GLU 371 HA 0.03 0.26 0.50 -0.75 4.29 4.33 2bwpB1 GLU 371 HB2 0.04 -0.21 -0.22 -0.04 2.09 1.66 2bwpB1 GLU 371 HB3 0.04 0.13 -0.15 -0.04 1.99 1.97 2bwpB1 GLU 371 HG2 0.06 0.00 -0.03 -0.04 2.34 2.33 2bwpB1 GLU 371 HG3 0.06 0.02 0.12 -0.04 2.34 2.50 2bwpB1 ARG 372 H 0.01 0.56 0.38 -0.55 8.46 8.86 2bwpB1 ARG 372 HA 0.02 -0.01 1.02 -0.75 4.34 4.62 2bwpB1 ARG 372 HB2 0.02 0.20 -0.10 -0.04 1.90 1.97 2bwpB1 ARG 372 HB3 0.02 0.00 -0.37 -0.04 1.80 1.41 2bwpB1 ARG 372 HG2 0.00 -0.06 0.00 -0.04 1.67 1.58 2bwpB1 ARG 372 HG3 -0.01 -0.03 -0.31 -0.04 1.67 1.29 2bwpB1 ARG 372 HD2 -0.00 -0.03 -0.10 -0.04 3.22 3.04 2bwpB1 ARG 372 HD3 0.01 0.02 -0.14 -0.04 3.22 3.07 2bwpB1 LEU 373 H 0.02 0.67 0.38 -0.55 8.37 8.89 2bwpB1 LEU 373 HA -0.12 0.20 0.80 -0.75 4.35 4.48 2bwpB1 LEU 373 HB2 0.07 -0.01 0.11 -0.04 1.64 1.78 2bwpB1 LEU 373 HB3 -0.31 0.01 0.01 -0.04 1.64 1.31 2bwpB1 LEU 373 HG 0.02 -0.06 0.00 -0.04 1.64 1.56 2bwpB1 LEU 373 HD13 0.09 0.00 -0.06 -0.04 0.93 0.92 2bwpB1 LEU 373 HD23 -0.07 0.03 -0.05 -0.04 0.89 0.76 2bwpB1 ARG 374 H -0.26 0.22 0.02 -0.55 8.46 7.89 2bwpB1 ARG 374 HA 0.01 0.19 0.92 -0.75 4.34 4.71 2bwpB1 ARG 374 HB2 -0.03 -0.01 -0.25 -0.04 1.90 1.57 2bwpB1 ARG 374 HB3 -0.07 -0.04 0.09 -0.04 1.80 1.74 2bwpB1 ARG 374 HG2 0.02 0.05 -0.23 -0.04 1.67 1.47 2bwpB1 ARG 374 HG3 0.00 0.05 -0.09 -0.04 1.67 1.60 2bwpB1 ARG 374 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.05 2bwpB1 ARG 374 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 2bwpB1 PHE 375 H 0.26 0.71 0.24 -0.55 8.34 8.99 2bwpB1 PHE 375 HA 0.13 0.31 0.78 -0.75 4.62 5.08 2bwpB1 PHE 375 HB2 0.01 0.09 0.19 -0.04 3.15 3.40 2bwpB1 PHE 375 HB3 0.11 -0.04 0.05 -0.04 3.06 3.14 2bwpB1 PHE 375 HD2 -0.12 0.08 -0.02 -0.04 7.28 7.18 2bwpB1 PHE 375 HE2 -0.27 -0.01 -0.11 -0.04 7.38 6.94 2bwpB1 PHE 375 HZ -0.17 0.02 -0.11 -0.04 7.32 7.02 2bwpB1 THR 376 H 0.36 0.43 0.11 -0.55 8.28 8.63 2bwpB1 THR 376 HA 0.30 0.27 0.95 -0.75 4.39 5.16 2bwpB1 THR 376 HB 0.45 -0.07 -0.02 -0.04 4.32 4.64 2bwpB1 THR 376 HG23 0.33 -0.01 -0.26 -0.04 1.22 1.25 2bwpB1 PRO 377 HA -0.01 -0.05 0.44 -0.51 4.44 4.31 2bwpB1 PRO 377 HB2 0.31 0.02 -0.16 -0.04 2.28 2.40 2bwpB1 PRO 377 HB3 0.40 -0.01 0.02 -0.04 2.02 2.39 2bwpB1 PRO 377 HG2 0.23 0.05 0.07 -0.04 2.03 2.34 2bwpB1 PRO 377 HG3 0.21 0.03 -0.01 -0.04 2.03 2.22 2bwpB1 PRO 377 HD2 0.25 0.38 0.15 -0.04 3.68 4.42 2bwpB1 PRO 377 HD3 0.33 0.02 -0.18 -0.04 3.65 3.78 2bwpB1 SER 378 H 0.84 0.01 0.21 -0.55 8.46 8.97 2bwpB1 SER 378 HA 0.17 0.33 0.91 -0.75 4.49 5.14 2bwpB1 SER 378 HB2 0.09 0.17 0.04 -0.04 3.95 4.21 2bwpB1 SER 378 HB3 0.17 0.07 -0.08 -0.04 3.93 4.05 2bwpB1 PRO 379 HA -0.18 0.08 0.29 -0.51 4.44 4.12 2bwpB1 PRO 379 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 2bwpB1 PRO 379 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2bwpB1 PRO 379 HG2 0.02 0.08 0.15 -0.04 2.03 2.24 2bwpB1 PRO 379 HG3 -0.04 0.27 0.21 -0.04 2.03 2.44 2bwpB1 PRO 379 HD2 0.05 0.01 0.22 -0.04 3.68 3.92 2bwpB1 PRO 379 HD3 0.02 0.24 0.32 -0.04 3.65 4.18 2bwpB1 VAL 380 H 0.00 0.05 -0.48 -0.55 8.24 7.26 2bwpB1 VAL 380 HA 0.03 0.16 0.60 -0.75 4.13 4.18 2bwpB1 VAL 380 HB -0.04 0.19 0.02 -0.04 2.12 2.25 2bwpB1 VAL 380 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2bwpB1 VAL 380 HG23 -0.16 -0.04 -0.29 -0.04 0.95 0.42 2bwpB1 HIS 381 H 0.11 0.48 -0.33 -0.55 8.41 8.14 2bwpB1 HIS 381 HA -0.11 0.09 0.80 -0.75 4.63 4.65 2bwpB1 HIS 381 HB2 0.03 0.10 0.24 -0.04 3.26 3.59 2bwpB1 HIS 381 HB3 -0.07 -0.01 0.10 -0.04 3.20 3.18 2bwpB1 HIS 381 HD2 -1.11 -0.01 -0.03 -0.04 6.97 5.77 2bwpB1 HIS 381 HE1 -0.30 0.07 -0.01 -0.04 7.75 7.47 2bwpB1 ASP 382 H 0.05 0.32 -0.12 -0.55 8.40 8.10 2bwpB1 ASP 382 HA 0.02 0.17 0.35 -0.75 4.63 4.41 2bwpB1 ASP 382 HB2 0.05 -0.08 0.16 -0.04 2.71 2.80 2bwpB1 ASP 382 HB3 0.07 0.15 0.11 -0.04 2.70 2.99 2bwpB1 LEU 383 H -0.01 0.18 0.16 -0.55 8.37 8.15 2bwpB1 LEU 383 HA -0.06 0.13 0.29 -0.75 4.35 3.95 2bwpB1 LEU 383 HB2 0.01 -0.01 0.08 -0.04 1.64 1.69 2bwpB1 LEU 383 HB3 0.00 0.05 0.10 -0.04 1.64 1.74 2bwpB1 LEU 383 HG 0.03 0.03 0.04 -0.04 1.64 1.70 2bwpB1 LEU 383 HD13 -0.00 0.03 -0.00 -0.04 0.93 0.91 2bwpB1 LEU 383 HD23 0.08 -0.01 0.09 -0.04 0.89 1.00 2bwpB1 LYS 384 H 0.03 0.03 -0.36 -0.55 8.42 7.56 2bwpB1 LYS 384 HA 0.03 0.10 0.44 -0.75 4.32 4.14 2bwpB1 LYS 384 HB2 0.04 -0.02 0.07 -0.04 1.87 1.91 2bwpB1 LYS 384 HB3 0.06 -0.03 0.04 -0.04 1.79 1.82 2bwpB1 LYS 384 HG2 0.05 0.04 -0.06 -0.04 1.46 1.45 2bwpB1 LYS 384 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 2bwpB1 LYS 384 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2bwpB1 LYS 384 HD3 0.03 0.03 -0.01 -0.04 1.68 1.70 2bwpB1 LYS 384 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2bwpB1 LYS 384 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 2bwpB1 GLN 385 H 0.10 0.22 -0.12 -0.55 8.47 8.12 2bwpB1 GLN 385 HA 0.20 0.07 0.40 -0.75 4.36 4.28 2bwpB1 GLN 385 HB2 0.30 0.05 -0.01 -0.04 2.15 2.44 2bwpB1 GLN 385 HB3 0.37 0.04 0.03 -0.04 2.02 2.41 2bwpB1 GLN 385 HG2 0.12 -0.08 0.02 -0.04 2.40 2.42 2bwpB1 GLN 385 HG3 0.09 -0.05 0.12 -0.04 2.39 2.52 2bwpB1 GLN 385 HE21 0.09 0.01 -0.01 -0.04 6.97 7.03 2bwpB1 GLN 385 HE22 0.20 -0.00 0.01 -0.04 7.69 7.85 2bwpB1 ILE 386 H 0.19 0.45 -0.16 -0.55 8.25 8.18 2bwpB1 ILE 386 HA 0.15 0.04 0.48 -0.75 4.18 4.10 2bwpB1 ILE 386 HB 0.03 0.02 0.03 -0.04 1.89 1.93 2bwpB1 ILE 386 HG12 0.23 -0.01 0.02 -0.04 1.49 1.69 2bwpB1 ILE 386 HG13 0.24 0.01 -0.04 -0.04 1.21 1.38 2bwpB1 ILE 386 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2bwpB1 ILE 386 HD13 -0.15 -0.02 -0.03 -0.04 0.88 0.63 2bwpB1 ASP 387 H 0.04 0.41 -0.33 -0.55 8.40 7.97 2bwpB1 ASP 387 HA -0.02 -0.00 0.34 -0.75 4.63 4.20 2bwpB1 ASP 387 HB2 0.00 0.07 0.15 -0.04 2.71 2.90 2bwpB1 ASP 387 HB3 0.02 0.13 0.20 -0.04 2.70 3.01 2bwpB1 GLY 388 H 0.06 0.57 -0.03 -0.55 8.43 8.49 2bwpB1 GLY 388 HA2 0.05 -0.00 0.45 -0.51 4.01 4.00 2bwpB1 GLY 388 HA3 0.09 0.03 0.31 -0.51 4.01 3.93 2bwpB1 LEU 389 H 0.02 0.73 -0.06 -0.55 8.37 8.52 2bwpB1 LEU 389 HA -0.21 0.00 0.34 -0.75 4.35 3.72 2bwpB1 LEU 389 HB2 -0.71 -0.02 0.08 -0.04 1.64 0.94 2bwpB1 LEU 389 HB3 -0.51 0.11 0.18 -0.04 1.64 1.37 2bwpB1 LEU 389 HG -0.66 0.02 -0.35 -0.04 1.64 0.61 2bwpB1 LEU 389 HD13 -0.50 -0.02 -0.05 -0.04 0.93 0.32 2bwpB1 LEU 389 HD23 -1.86 -0.01 -0.05 -0.04 0.89 -1.08 2bwpB1 VAL 390 H -0.16 0.58 -0.12 -0.55 8.24 7.99 2bwpB1 VAL 390 HA -0.24 0.01 0.27 -0.75 4.13 3.42 2bwpB1 VAL 390 HB -0.13 0.03 -0.03 -0.04 2.12 1.95 2bwpB1 VAL 390 HG13 -0.18 0.08 -0.02 -0.04 0.97 0.81 2bwpB1 VAL 390 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.83 2bwpB1 HIS 391 H -0.00 0.45 -0.21 -0.55 8.41 8.10 2bwpB1 HIS 391 HA -0.10 -0.00 0.43 -0.75 4.63 4.20 2bwpB1 HIS 391 HB2 -0.07 -0.01 0.12 -0.04 3.26 3.27 2bwpB1 HIS 391 HB3 -0.10 0.19 0.18 -0.04 3.20 3.42 2bwpB1 HIS 391 HD2 -0.08 0.04 -0.06 -0.04 6.97 6.83 2bwpB1 HIS 391 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2bwpB1 ALA 392 H -0.22 0.45 -0.20 -0.55 8.40 7.88 2bwpB1 ALA 392 HA -0.95 -0.01 0.31 -0.75 4.34 2.93 2bwpB1 ALA 392 HB3 -0.51 0.02 0.06 -0.04 1.41 0.94 2bwpB1 MET 393 H -0.25 0.57 -0.10 -0.55 8.47 8.14 2bwpB1 MET 393 HA -0.12 -0.02 0.34 -0.75 4.52 3.97 2bwpB1 MET 393 HB2 -0.19 0.12 0.15 -0.04 2.15 2.19 2bwpB1 MET 393 HB3 -0.14 -0.03 -0.03 -0.04 2.03 1.79 2bwpB1 MET 393 HG2 -0.28 0.12 -0.00 -0.04 2.63 2.43 2bwpB1 MET 393 HG3 -0.35 -0.05 -0.08 -0.04 2.56 2.04 2bwpB1 MET 393 HE3 -0.08 -0.00 -0.07 -0.04 2.10 1.90 2bwpB1 ASP 394 H -0.16 0.60 -0.08 -0.55 8.40 8.22 2bwpB1 ASP 394 HA -0.08 0.01 0.33 -0.75 4.63 4.14 2bwpB1 ASP 394 HB2 -0.09 0.15 0.18 -0.04 2.71 2.91 2bwpB1 ASP 394 HB3 -0.14 0.04 0.18 -0.04 2.70 2.74 2bwpB1 LEU 395 H -0.24 0.48 -0.11 -0.55 8.37 7.95 2bwpB1 LEU 395 HA -0.06 -0.04 0.31 -0.75 4.35 3.81 2bwpB1 LEU 395 HB2 -0.14 0.12 0.01 -0.04 1.64 1.59 2bwpB1 LEU 395 HB3 -0.01 -0.09 0.11 -0.04 1.64 1.61 2bwpB1 LEU 395 HG -0.49 0.21 0.10 -0.04 1.64 1.42 2bwpB1 LEU 395 HD13 -0.37 -0.03 -0.04 -0.04 0.93 0.45 2bwpB1 LEU 395 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.78 2bwpB1 LEU 396 H -0.07 0.53 -0.94 -0.55 8.37 7.35 2bwpB1 LEU 396 HA 0.03 0.06 0.67 -0.75 4.35 4.36 2bwpB1 LEU 396 HB2 0.05 0.16 -0.03 -0.04 1.64 1.78 2bwpB1 LEU 396 HB3 0.00 0.05 0.12 -0.04 1.64 1.77 2bwpB1 LEU 396 HG 0.03 -0.07 0.04 -0.04 1.64 1.60 2bwpB1 LEU 396 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 2bwpB1 LEU 396 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86