============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 3 1.000 41.197 21.842 18.956 -99.200 -91.000 TYR 7 0.840 43.709 17.065 19.553 -99.200 -91.000 PHE 24 1.000 29.975 -3.303 25.966 -99.200 -91.000 TRP 30 1.040 41.907 -1.121 12.820 -99.200 -91.000 TRP6 30 1.020 41.603 1.177 13.298 -99.200 -91.000 HIS 38 0.900 37.394 -3.618 20.020 -99.200 -91.000 PHE 49 1.000 38.838 26.455 22.706 -99.200 -91.000 TRP 64 1.040 41.038 26.538 5.679 -99.200 -91.000 TRP6 64 1.020 39.813 28.399 4.895 -99.200 -91.000 TRP 73 1.040 24.127 20.506 2.637 -99.200 -91.000 TRP6 73 1.020 24.351 18.400 3.687 -99.200 -91.000 TRP 75 1.040 24.183 25.306 11.973 -99.200 -91.000 TRP6 75 1.020 22.952 25.887 13.911 -99.200 -91.000 HIS 91 0.900 31.945 14.234 -4.411 -99.200 -91.000 TRP 93 1.040 28.367 15.114 4.978 -99.200 -91.000 TRP6 93 1.020 26.633 15.052 6.581 -99.200 -91.000 TRP 96 1.040 26.286 7.842 6.801 -99.200 -91.000 TRP6 96 1.020 28.448 8.790 6.783 -99.200 -91.000 HIS 105 0.900 11.756 13.398 7.797 -99.200 -91.000 TYR 107 0.840 23.758 15.935 10.858 -99.200 -91.000 PHE 109 1.000 12.996 17.167 7.326 -99.200 -91.000 TYR 128 0.840 11.418 31.498 18.529 -99.200 -91.000 HIS 131 0.900 12.115 39.129 16.285 -99.200 -91.000 HIS 142 0.900 18.497 33.802 23.569 -99.200 -91.000 TRP 147 1.040 18.211 12.931 20.445 -99.200 -91.000 TRP6 147 1.020 19.969 11.568 19.642 -99.200 -91.000 TYR 162 0.840 22.829 16.524 21.373 -99.200 -91.000 TRP 166 1.040 23.223 30.305 19.933 -99.200 -91.000 TRP6 166 1.020 24.988 30.958 18.497 -99.200 -91.000 TYR 167 0.840 24.219 30.666 27.923 -99.200 -91.000 HIS 170 0.900 27.386 43.008 31.525 -99.200 -91.000 HIS 174 0.900 29.433 35.036 27.015 -99.200 -91.000 PHE 190 1.000 34.971 19.269 9.297 -99.200 -91.000 PHE 193 1.000 37.817 26.711 11.565 -99.200 -91.000 TYR 195 0.840 28.072 23.133 15.128 -99.200 -91.000 TYR 208 0.840 23.765 41.579 20.981 -99.200 -91.000 TYR 213 0.840 33.295 27.391 20.266 -99.200 -91.000 PHE 215 1.000 32.848 20.876 20.266 -99.200 -91.000 HIS 221 0.900 34.644 7.428 20.371 -99.200 -91.000 TYR 223 0.840 37.777 4.718 15.908 -99.200 -91.000 HIS 226 0.900 42.507 6.560 14.325 -99.200 -91.000 PHE 239 1.000 53.780 25.531 13.236 -99.200 -91.000 TRP 245 1.040 38.593 39.474 5.732 -99.200 -91.000 TRP6 245 1.020 37.176 38.926 3.918 -99.200 -91.000 PHE 253 1.000 23.078 32.212 9.498 -99.200 -91.000 TYR 254 0.840 18.990 32.967 6.255 -99.200 -91.000 PHE 256 1.000 28.151 36.056 7.090 -99.200 -91.000 PHE 261 1.000 32.635 32.524 6.402 -99.200 -91.000 TYR 266 0.840 45.787 26.489 9.781 -99.200 -91.000 HIS 268 0.900 48.792 23.586 7.755 -99.200 -91.000 PHE 274 1.000 45.935 10.325 13.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bsfB1 THR 2 HA 0.09 0.00 0.18 -0.75 4.39 3.91 1bsfB1 THR 2 HB 0.24 0.09 0.26 -0.04 4.32 4.88 1bsfB1 THR 2 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 1bsfB1 GLN 3 H 0.13 0.13 0.09 -0.55 8.47 8.27 1bsfB1 GLN 3 HA 0.19 0.06 0.34 -0.75 4.36 4.20 1bsfB1 GLN 3 HB2 0.10 0.09 0.17 -0.04 2.15 2.47 1bsfB1 GLN 3 HB3 0.12 -0.33 0.04 -0.04 2.02 1.81 1bsfB1 GLN 3 HG2 0.10 0.07 0.14 -0.04 2.40 2.67 1bsfB1 GLN 3 HG3 0.09 0.08 0.09 -0.04 2.39 2.61 1bsfB1 GLN 3 HE21 0.12 0.13 0.13 -0.04 6.97 7.30 1bsfB1 GLN 3 HE22 0.11 -0.01 0.16 -0.04 7.69 7.91 1bsfB1 PHE 4 H 0.29 0.18 0.19 -0.55 8.34 8.46 1bsfB1 PHE 4 HA 0.46 0.21 0.51 -0.75 4.62 5.04 1bsfB1 PHE 4 HB2 -0.12 0.01 -0.04 -0.04 3.15 2.96 1bsfB1 PHE 4 HB3 0.01 0.02 -0.16 -0.04 3.06 2.90 1bsfB1 PHE 4 HD2 0.09 0.02 -0.20 -0.04 7.28 7.14 1bsfB1 PHE 4 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.17 1bsfB1 PHE 4 HZ 0.13 -0.03 -0.16 -0.04 7.32 7.22 1bsfB1 ASP 5 H 0.15 0.09 -0.14 -0.55 8.40 7.95 1bsfB1 ASP 5 HA -0.07 0.03 0.38 -0.75 4.63 4.21 1bsfB1 ASP 5 HB2 0.07 -0.01 0.12 -0.04 2.71 2.85 1bsfB1 ASP 5 HB3 0.04 0.16 -0.07 -0.04 2.70 2.78 1bsfB1 LYS 6 H 0.06 0.10 -0.19 -0.55 8.42 7.84 1bsfB1 LYS 6 HA 0.02 0.08 0.31 -0.75 4.32 3.98 1bsfB1 LYS 6 HB2 0.04 0.09 0.01 -0.04 1.87 1.97 1bsfB1 LYS 6 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 1bsfB1 LYS 6 HG2 0.04 -0.11 0.06 -0.04 1.46 1.41 1bsfB1 LYS 6 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1bsfB1 LYS 6 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1bsfB1 LYS 6 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1bsfB1 LYS 6 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1bsfB1 LYS 6 HE3 0.01 0.04 0.00 -0.04 2.99 3.01 1bsfB1 GLN 7 H 0.03 0.29 -0.31 -0.55 8.47 7.93 1bsfB1 GLN 7 HA -0.03 0.08 0.40 -0.75 4.36 4.06 1bsfB1 GLN 7 HB2 0.04 0.01 -0.05 -0.04 2.15 2.12 1bsfB1 GLN 7 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 1bsfB1 GLN 7 HG2 -0.04 -0.08 0.00 -0.04 2.40 2.24 1bsfB1 GLN 7 HG3 0.10 0.20 0.06 -0.04 2.39 2.72 1bsfB1 GLN 7 HE21 -0.69 0.60 0.27 -0.04 6.97 7.11 1bsfB1 GLN 7 HE22 -0.28 0.03 0.06 -0.04 7.69 7.46 1bsfB1 TYR 8 H -0.14 0.52 -0.20 -0.55 8.29 7.92 1bsfB1 TYR 8 HA -0.26 -0.01 0.36 -0.75 4.56 3.90 1bsfB1 TYR 8 HB2 -1.31 0.06 0.08 -0.04 3.06 1.85 1bsfB1 TYR 8 HB3 -0.38 0.06 0.21 -0.04 2.98 2.83 1bsfB1 TYR 8 HD2 -0.12 0.01 -0.08 -0.04 7.15 6.92 1bsfB1 TYR 8 HE2 0.06 0.05 0.00 -0.04 6.85 6.93 1bsfB1 ASN 9 H 0.04 0.63 -0.00 -0.55 8.53 8.65 1bsfB1 ASN 9 HA -0.15 -0.06 0.52 -0.75 4.76 4.32 1bsfB1 ASN 9 HB2 0.01 0.14 0.02 -0.04 2.88 3.02 1bsfB1 ASN 9 HB3 0.01 -0.04 0.10 -0.04 2.79 2.83 1bsfB1 ASN 9 HD21 0.13 -0.10 0.00 -0.04 7.03 7.03 1bsfB1 ASN 9 HD22 0.08 0.54 0.08 -0.04 7.74 8.40 1bsfB1 SER 10 H -0.06 0.30 -0.54 -0.55 8.46 7.62 1bsfB1 SER 10 HA -0.04 0.02 0.45 -0.75 4.49 4.18 1bsfB1 SER 10 HB2 -0.03 0.29 0.23 -0.04 3.95 4.40 1bsfB1 SER 10 HB3 -0.04 0.05 0.02 -0.04 3.93 3.91 1bsfB1 ILE 11 H -0.15 0.30 -0.54 -0.55 8.25 7.31 1bsfB1 ILE 11 HA -0.06 0.16 0.78 -0.75 4.18 4.31 1bsfB1 ILE 11 HB -0.16 0.17 0.12 -0.04 1.89 1.98 1bsfB1 ILE 11 HG12 -0.03 -0.00 -0.07 -0.04 1.49 1.35 1bsfB1 ILE 11 HG13 -0.05 0.18 -0.12 -0.04 1.21 1.18 1bsfB1 ILE 11 HG23 -0.06 -0.04 -0.17 -0.04 0.93 0.62 1bsfB1 ILE 11 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 1bsfB1 ILE 12 H -0.24 0.31 0.07 -0.55 8.25 7.85 1bsfB1 ILE 12 HA -0.12 0.02 0.37 -0.75 4.18 3.70 1bsfB1 ILE 12 HB -0.14 0.03 0.19 -0.04 1.89 1.92 1bsfB1 ILE 12 HG12 -0.71 0.17 0.04 -0.04 1.49 0.96 1bsfB1 ILE 12 HG13 -0.59 0.01 -0.07 -0.04 1.21 0.52 1bsfB1 ILE 12 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1bsfB1 ILE 12 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.52 1bsfB1 LYS 13 H -0.05 0.42 0.01 -0.55 8.42 8.24 1bsfB1 LYS 13 HA 0.00 0.00 0.34 -0.75 4.32 3.91 1bsfB1 LYS 13 HB2 -0.01 0.09 0.12 -0.04 1.87 2.03 1bsfB1 LYS 13 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 1bsfB1 LYS 13 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.39 1bsfB1 LYS 13 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 1bsfB1 LYS 13 HD2 0.01 0.00 0.02 -0.04 1.69 1.67 1bsfB1 LYS 13 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1bsfB1 LYS 13 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1bsfB1 LYS 13 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 1bsfB1 ASP 14 H -0.03 0.19 -0.66 -0.55 8.40 7.34 1bsfB1 ASP 14 HA -0.01 0.04 0.31 -0.75 4.63 4.21 1bsfB1 ASP 14 HB2 -0.02 0.17 0.06 -0.04 2.71 2.87 1bsfB1 ASP 14 HB3 -0.02 0.17 0.00 -0.04 2.70 2.81 1bsfB1 ILE 15 H -0.02 0.48 -0.32 -0.55 8.25 7.85 1bsfB1 ILE 15 HA 0.02 0.04 0.37 -0.75 4.18 3.85 1bsfB1 ILE 15 HB 0.01 0.09 0.08 -0.04 1.89 2.02 1bsfB1 ILE 15 HG12 0.01 -0.05 -0.11 -0.04 1.49 1.30 1bsfB1 ILE 15 HG13 -0.02 0.46 0.09 -0.04 1.21 1.69 1bsfB1 ILE 15 HG23 0.05 -0.06 -0.24 -0.04 0.93 0.64 1bsfB1 ILE 15 HD13 -0.01 -0.07 -0.20 -0.04 0.88 0.56 1bsfB1 ILE 16 H 0.01 0.46 -0.06 -0.55 8.25 8.10 1bsfB1 ILE 16 HA 0.04 -0.01 0.41 -0.75 4.18 3.87 1bsfB1 ILE 16 HB 0.02 0.06 0.11 -0.04 1.89 2.05 1bsfB1 ILE 16 HG12 0.07 -0.06 -0.03 -0.04 1.49 1.43 1bsfB1 ILE 16 HG13 0.05 -0.04 -0.07 -0.04 1.21 1.11 1bsfB1 ILE 16 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1bsfB1 ILE 16 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.71 1bsfB1 ASN 17 H 0.01 0.65 -0.15 -0.55 8.53 8.50 1bsfB1 ASN 17 HA 0.01 0.09 0.62 -0.75 4.76 4.73 1bsfB1 ASN 17 HB2 0.00 0.14 0.07 -0.04 2.88 3.05 1bsfB1 ASN 17 HB3 0.00 -0.02 -0.06 -0.04 2.79 2.67 1bsfB1 ASN 17 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.91 1bsfB1 ASN 17 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.61 1bsfB1 ASN 18 H 0.01 0.82 0.09 -0.55 8.53 8.90 1bsfB1 ASN 18 HA 0.01 0.17 0.95 -0.75 4.76 5.14 1bsfB1 ASN 18 HB2 0.00 0.15 0.11 -0.04 2.88 3.10 1bsfB1 ASN 18 HB3 0.00 -0.08 0.13 -0.04 2.79 2.80 1bsfB1 ASN 18 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.91 1bsfB1 ASN 18 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 1bsfB1 GLY 19 H 0.02 0.23 -0.14 -0.55 8.43 8.00 1bsfB1 GLY 19 HA2 0.02 0.22 0.45 -0.51 4.01 4.19 1bsfB1 GLY 19 HA3 0.03 -0.01 0.28 -0.51 4.01 3.80 1bsfB1 ILE 20 H 0.02 0.59 0.47 -0.55 8.25 8.78 1bsfB1 ILE 20 HA 0.01 0.20 0.93 -0.75 4.18 4.56 1bsfB1 ILE 20 HB 0.02 -0.05 0.15 -0.04 1.89 1.97 1bsfB1 ILE 20 HG12 0.01 0.01 0.01 -0.04 1.49 1.47 1bsfB1 ILE 20 HG13 0.01 0.13 -0.02 -0.04 1.21 1.28 1bsfB1 ILE 20 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1bsfB1 ILE 20 HD13 0.02 -0.02 0.04 -0.04 0.88 0.88 1bsfB1 SER 21 H -0.01 0.18 0.21 -0.55 8.46 8.29 1bsfB1 SER 21 HA 0.00 0.29 0.72 -0.75 4.49 4.74 1bsfB1 SER 21 HB2 -0.02 0.07 0.21 -0.04 3.95 4.17 1bsfB1 SER 21 HB3 -0.06 -0.12 0.08 -0.04 3.93 3.79 1bsfB1 ASP 22 H 0.02 0.40 0.28 -0.55 8.40 8.55 1bsfB1 ASP 22 HA 0.13 0.13 0.41 -0.75 4.63 4.54 1bsfB1 ASP 22 HB2 0.09 0.02 0.08 -0.04 2.71 2.86 1bsfB1 ASP 22 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 1bsfB1 GLU 23 H -0.07 0.00 -0.36 -0.55 8.60 7.63 1bsfB1 GLU 23 HA -0.58 0.06 0.35 -0.75 4.29 3.36 1bsfB1 GLU 23 HB2 -0.16 -0.05 0.05 -0.04 2.09 1.89 1bsfB1 GLU 23 HB3 -0.17 0.00 0.04 -0.04 1.99 1.83 1bsfB1 GLU 23 HG2 -0.18 0.03 -0.03 -0.04 2.34 2.12 1bsfB1 GLU 23 HG3 -0.40 0.06 0.02 -0.04 2.34 1.97 1bsfB1 GLU 24 H -0.19 0.12 -0.14 -0.55 8.60 7.84 1bsfB1 GLU 24 HA -0.24 -0.01 0.31 -0.75 4.29 3.59 1bsfB1 GLU 24 HB2 -0.98 0.01 -0.06 -0.04 2.09 1.03 1bsfB1 GLU 24 HB3 -0.35 -0.02 0.12 -0.04 1.99 1.69 1bsfB1 GLU 24 HG2 -0.19 -0.02 0.04 -0.04 2.34 2.12 1bsfB1 GLU 24 HG3 -0.20 -0.08 -0.03 -0.04 2.34 1.98 1bsfB1 PHE 25 H -0.01 0.40 -0.77 -0.55 8.34 7.41 1bsfB1 PHE 25 HA -0.00 0.17 1.06 -0.75 4.62 5.09 1bsfB1 PHE 25 HB2 0.00 0.05 0.01 -0.04 3.15 3.17 1bsfB1 PHE 25 HB3 -0.00 -0.11 0.03 -0.04 3.06 2.94 1bsfB1 PHE 25 HD2 -0.01 0.04 0.00 -0.04 7.28 7.27 1bsfB1 PHE 25 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1bsfB1 PHE 25 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1bsfB1 ASP 26 H 0.20 0.12 0.08 -0.55 8.40 8.26 1bsfB1 ASP 26 HA 0.09 0.18 0.72 -0.75 4.63 4.88 1bsfB1 ASP 26 HB2 0.06 -0.05 0.21 -0.04 2.71 2.89 1bsfB1 ASP 26 HB3 0.04 0.05 0.15 -0.04 2.70 2.90 1bsfB1 VAL 27 H 0.11 0.30 -0.16 -0.55 8.24 7.93 1bsfB1 VAL 27 HA -0.04 -0.05 0.30 -0.75 4.13 3.58 1bsfB1 VAL 27 HB -0.20 -0.14 0.10 -0.04 2.12 1.84 1bsfB1 VAL 27 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.90 1bsfB1 VAL 27 HG23 -0.41 0.10 -0.14 -0.04 0.95 0.46 1bsfB1 ARG 28 H -0.07 -0.03 0.21 -0.55 8.46 8.02 1bsfB1 ARG 28 HA -0.04 0.22 0.77 -0.75 4.34 4.54 1bsfB1 THR 29 H -0.10 -0.10 0.09 -0.55 8.28 7.62 1bsfB1 THR 29 HA -0.06 0.11 0.46 -0.75 4.39 4.15 1bsfB1 THR 29 HB -0.06 0.05 -0.11 -0.04 4.32 4.17 1bsfB1 THR 29 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 1bsfB1 LYS 30 H -0.09 0.35 0.18 -0.55 8.42 8.31 1bsfB1 LYS 30 HA -0.37 -0.38 0.78 -0.75 4.32 3.59 1bsfB1 LYS 30 HB2 -0.05 -0.02 -0.29 -0.04 1.87 1.47 1bsfB1 LYS 30 HB3 -0.11 0.11 -0.21 -0.04 1.79 1.54 1bsfB1 LYS 30 HG2 -0.05 0.01 0.00 -0.04 1.46 1.38 1bsfB1 LYS 30 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1bsfB1 LYS 30 HD2 0.00 -0.14 -0.00 -0.04 1.69 1.51 1bsfB1 LYS 30 HD3 -0.02 0.26 -0.01 -0.04 1.68 1.86 1bsfB1 LYS 30 HE2 -0.03 0.08 0.03 -0.04 2.99 3.03 1bsfB1 LYS 30 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 1bsfB1 TRP 31 H -0.19 0.37 0.05 -0.55 7.97 7.66 1bsfB1 TRP 31 HA 0.04 0.23 0.54 -0.75 4.62 4.68 1bsfB1 TRP 31 HB2 0.03 -0.04 0.10 -0.04 3.23 3.28 1bsfB1 TRP 31 HB3 0.04 -0.25 0.28 -0.04 3.23 3.25 1bsfB1 TRP 31 HD1 0.04 0.07 -0.04 -0.04 7.22 7.25 1bsfB1 TRP 31 HE1 0.05 0.01 0.05 -0.04 10.20 10.27 1bsfB1 TRP 31 HE3 0.05 0.39 -0.13 -0.04 7.59 7.86 1bsfB1 TRP 31 HZ2 0.04 -0.31 0.10 -0.04 7.44 7.23 1bsfB1 TRP 31 HZ3 -0.07 0.16 -0.22 -0.04 7.13 6.96 1bsfB1 TRP 31 HH2 -0.30 -0.13 -0.10 -0.04 7.19 6.62 1bsfB1 ASP 32 H 0.31 -0.02 0.23 -0.55 8.40 8.37 1bsfB1 ASP 32 HA 0.11 0.21 0.65 -0.75 4.63 4.85 1bsfB1 ASP 32 HB2 0.14 0.00 -0.29 -0.04 2.71 2.52 1bsfB1 ASP 32 HB3 0.08 0.01 -0.00 -0.04 2.70 2.75 1bsfB1 SER 33 H 0.16 -0.08 0.21 -0.55 8.46 8.20 1bsfB1 SER 33 HA 0.04 0.31 0.92 -0.75 4.49 5.00 1bsfB1 SER 33 HB2 0.00 0.00 0.07 -0.04 3.95 3.98 1bsfB1 SER 33 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 1bsfB1 ASP 34 H 0.14 -0.22 0.03 -0.55 8.40 7.81 1bsfB1 ASP 34 HA 0.06 0.27 0.60 -0.75 4.63 4.80 1bsfB1 ASP 34 HB2 0.09 0.01 0.13 -0.04 2.71 2.90 1bsfB1 ASP 34 HB3 0.06 0.16 0.03 -0.04 2.70 2.91 1bsfB1 GLY 35 H 0.11 -0.09 -0.16 -0.55 8.43 7.74 1bsfB1 GLY 35 HA2 0.06 0.08 0.15 -0.51 4.01 3.80 1bsfB1 GLY 35 HA3 0.05 0.15 0.24 -0.51 4.01 3.93 1bsfB1 THR 36 H 0.12 -0.04 -1.26 -0.55 8.28 6.56 1bsfB1 THR 36 HA 0.06 0.15 0.32 -0.75 4.39 4.16 1bsfB1 THR 36 HB 0.12 0.10 -0.01 -0.04 4.32 4.49 1bsfB1 THR 36 HG23 0.10 -0.01 -0.00 -0.04 1.22 1.27 1bsfB1 PRO 37 HA -0.21 0.04 0.53 -0.51 4.44 4.29 1bsfB1 PRO 37 HB2 -0.11 -0.07 0.05 -0.04 2.28 2.11 1bsfB1 PRO 37 HB3 -0.19 0.20 0.02 -0.04 2.02 2.00 1bsfB1 PRO 37 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1bsfB1 PRO 37 HG3 -0.04 0.11 0.07 -0.04 2.03 2.14 1bsfB1 PRO 37 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 1bsfB1 PRO 37 HD3 0.01 0.15 0.20 -0.04 3.65 3.96 1bsfB1 ALA 38 H -0.58 0.11 0.30 -0.55 8.40 7.69 1bsfB1 ALA 38 HA -0.78 0.01 0.55 -0.75 4.34 3.37 1bsfB1 ALA 38 HB3 -2.03 -0.03 -0.05 -0.04 1.41 -0.74 1bsfB1 HIS 39 H -0.02 0.07 0.23 -0.55 8.41 8.15 1bsfB1 HIS 39 HA -0.24 0.26 1.01 -0.75 4.63 4.90 1bsfB1 HIS 39 HB2 -0.02 -0.00 0.07 -0.04 3.26 3.27 1bsfB1 HIS 39 HB3 -0.06 -0.02 0.06 -0.04 3.20 3.15 1bsfB1 HIS 39 HD2 -0.04 0.09 -0.14 -0.04 6.97 6.84 1bsfB1 HIS 39 HE1 -0.02 0.16 -0.00 -0.04 7.75 7.84 1bsfB1 THR 40 H -0.06 0.15 0.20 -0.55 8.28 8.03 1bsfB1 THR 40 HA -0.04 0.13 1.13 -0.75 4.39 4.85 1bsfB1 THR 40 HB -0.18 0.33 0.09 -0.04 4.32 4.51 1bsfB1 THR 40 HG23 -0.82 -0.02 -0.23 -0.04 1.22 0.10 1bsfB1 LEU 41 H 0.04 0.44 0.33 -0.55 8.37 8.62 1bsfB1 LEU 41 HA 0.02 0.18 0.42 -0.75 4.35 4.22 1bsfB1 LEU 41 HB2 0.06 -0.08 -0.05 -0.04 1.64 1.53 1bsfB1 LEU 41 HB3 0.04 0.17 -0.15 -0.04 1.64 1.65 1bsfB1 LEU 41 HG 0.03 -0.06 -0.39 -0.04 1.64 1.18 1bsfB1 LEU 41 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.84 1bsfB1 LEU 41 HD23 0.02 0.04 -0.11 -0.04 0.89 0.80 1bsfB1 SER 42 H 0.03 0.24 0.24 -0.55 8.46 8.43 1bsfB1 SER 42 HA 0.09 0.17 0.93 -0.75 4.49 4.93 1bsfB1 SER 42 HB2 0.08 0.04 0.01 -0.04 3.95 4.03 1bsfB1 SER 42 HB3 0.16 -0.06 -0.06 -0.04 3.93 3.92 1bsfB1 VAL 43 H 0.06 0.63 0.42 -0.55 8.24 8.80 1bsfB1 VAL 43 HA 0.03 0.17 0.85 -0.75 4.13 4.42 1bsfB1 VAL 43 HB 0.02 0.10 0.02 -0.04 2.12 2.21 1bsfB1 VAL 43 HG13 0.02 0.01 -0.33 -0.04 0.97 0.63 1bsfB1 VAL 43 HG23 0.02 0.00 -0.22 -0.04 0.95 0.72 1bsfB1 ILE 44 H 0.02 0.19 0.17 -0.55 8.25 8.07 1bsfB1 ILE 44 HA 0.02 0.19 0.94 -0.75 4.18 4.57 1bsfB1 ILE 44 HB 0.01 0.00 0.14 -0.04 1.89 2.00 1bsfB1 ILE 44 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.41 1bsfB1 ILE 44 HG13 0.02 -0.07 -0.20 -0.04 1.21 0.92 1bsfB1 ILE 44 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1bsfB1 ILE 44 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1bsfB1 SER 45 H 0.01 0.40 0.29 -0.55 8.46 8.62 1bsfB1 SER 45 HA 0.01 0.25 0.65 -0.75 4.49 4.64 1bsfB1 SER 45 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.83 1bsfB1 SER 45 HB3 -0.00 0.08 -0.03 -0.04 3.93 3.94 1bsfB1 LYS 46 H 0.03 0.39 0.24 -0.55 8.42 8.53 1bsfB1 LYS 46 HA 0.01 0.19 0.79 -0.75 4.32 4.56 1bsfB1 LYS 46 HB2 0.04 -0.06 -0.07 -0.04 1.87 1.73 1bsfB1 LYS 46 HB3 0.03 -0.03 -0.07 -0.04 1.79 1.68 1bsfB1 LYS 46 HG2 0.01 0.16 -0.31 -0.04 1.46 1.28 1bsfB1 LYS 46 HG3 0.01 -0.06 -0.14 -0.04 1.46 1.22 1bsfB1 LYS 46 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1bsfB1 LYS 46 HD3 -0.00 -0.05 0.09 -0.04 1.68 1.67 1bsfB1 LYS 46 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 1bsfB1 LYS 46 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1bsfB1 GLN 47 H 0.01 0.24 0.15 -0.55 8.47 8.33 1bsfB1 GLN 47 HA 0.07 0.18 0.97 -0.75 4.36 4.83 1bsfB1 GLN 47 HB2 -0.00 0.04 -0.21 -0.04 2.15 1.94 1bsfB1 GLN 47 HB3 -0.02 -0.01 -0.02 -0.04 2.02 1.93 1bsfB1 GLN 47 HG2 -0.03 -0.04 -0.44 -0.04 2.40 1.85 1bsfB1 GLN 47 HG3 -0.01 0.06 -0.13 -0.04 2.39 2.27 1bsfB1 GLN 47 HE21 -0.04 0.01 -0.12 -0.04 6.97 6.77 1bsfB1 GLN 47 HE22 -0.04 -0.00 -0.17 -0.04 7.69 7.44 1bsfB1 MET 48 H 0.11 0.66 0.31 -0.55 8.47 9.01 1bsfB1 MET 48 HA -0.10 0.17 0.97 -0.75 4.52 4.81 1bsfB1 MET 48 HB2 0.24 -0.02 0.12 -0.04 2.15 2.44 1bsfB1 MET 48 HB3 0.31 0.03 -0.06 -0.04 2.03 2.27 1bsfB1 MET 48 HG2 0.08 0.03 -0.07 -0.04 2.63 2.64 1bsfB1 MET 48 HG3 0.10 -0.00 -0.26 -0.04 2.56 2.35 1bsfB1 MET 48 HE3 0.13 -0.01 -0.10 -0.04 2.10 2.08 1bsfB1 ARG 49 H -0.35 0.21 0.19 -0.55 8.46 7.95 1bsfB1 ARG 49 HA -0.14 0.29 1.13 -0.75 4.34 4.87 1bsfB1 ARG 49 HB2 -0.17 -0.02 0.06 -0.04 1.90 1.73 1bsfB1 ARG 49 HB3 -0.10 0.02 -0.05 -0.04 1.80 1.63 1bsfB1 ARG 49 HG2 -0.07 0.02 -0.09 -0.04 1.67 1.49 1bsfB1 ARG 49 HG3 -0.09 -0.07 -0.27 -0.04 1.67 1.20 1bsfB1 ARG 49 HD2 -0.06 0.00 -0.10 -0.04 3.22 3.02 1bsfB1 ARG 49 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.04 1bsfB1 PHE 50 H 0.12 0.76 0.40 -0.55 8.34 9.06 1bsfB1 PHE 50 HA 0.08 0.13 0.89 -0.75 4.62 4.96 1bsfB1 PHE 50 HB2 0.24 0.02 0.15 -0.04 3.15 3.51 1bsfB1 PHE 50 HB3 0.14 -0.07 0.08 -0.04 3.06 3.17 1bsfB1 PHE 50 HD2 0.06 0.16 -0.11 -0.04 7.28 7.34 1bsfB1 PHE 50 HE2 0.13 0.03 -0.22 -0.04 7.38 7.28 1bsfB1 PHE 50 HZ 0.37 -0.08 -0.08 -0.04 7.32 7.48 1bsfB1 ASP 51 H 0.15 0.20 0.18 -0.55 8.40 8.37 1bsfB1 ASP 51 HA 0.11 0.12 0.53 -0.75 4.63 4.64 1bsfB1 ASP 51 HB2 0.07 0.08 0.09 -0.04 2.71 2.91 1bsfB1 ASP 51 HB3 0.06 -0.00 0.08 -0.04 2.70 2.80 1bsfB1 ASN 52 H 0.20 -0.03 -0.25 -0.55 8.53 7.90 1bsfB1 ASN 52 HA 0.09 0.07 0.27 -0.75 4.76 4.44 1bsfB1 ASN 52 HB2 0.07 0.33 -0.37 -0.04 2.88 2.87 1bsfB1 ASN 52 HB3 0.03 -0.01 0.25 -0.04 2.79 3.01 1bsfB1 ASN 52 HD21 -0.01 -0.11 -0.05 -0.04 7.03 6.82 1bsfB1 ASN 52 HD22 0.03 0.34 -0.09 -0.04 7.74 7.98 1bsfB1 SER 53 H 0.10 -0.00 -0.04 -0.55 8.46 7.97 1bsfB1 SER 53 HA 0.04 0.19 0.59 -0.75 4.49 4.56 1bsfB1 SER 53 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 1bsfB1 SER 53 HB3 0.05 0.04 0.02 -0.04 3.93 4.00 1bsfB1 GLU 54 H 0.07 0.03 -0.13 -0.55 8.60 8.03 1bsfB1 GLU 54 HA 0.02 0.19 0.44 -0.75 4.29 4.20 1bsfB1 GLU 54 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 1bsfB1 GLU 54 HB3 0.05 0.14 -0.17 -0.04 1.99 1.98 1bsfB1 GLU 54 HG2 0.12 -0.10 -0.18 -0.04 2.34 2.14 1bsfB1 GLU 54 HG3 0.09 0.00 -0.38 -0.04 2.34 2.01 1bsfB1 VAL 55 H -0.00 0.23 0.09 -0.55 8.24 8.01 1bsfB1 VAL 55 HA -0.05 0.18 0.51 -0.75 4.13 4.01 1bsfB1 VAL 55 HB -0.05 0.06 0.09 -0.04 2.12 2.19 1bsfB1 VAL 55 HG13 0.04 -0.03 -0.31 -0.04 0.97 0.64 1bsfB1 VAL 55 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1bsfB1 PRO 56 HA -0.12 -0.01 0.51 -0.51 4.44 4.31 1bsfB1 PRO 56 HB2 -0.66 -0.06 0.03 -0.04 2.28 1.55 1bsfB1 PRO 56 HB3 -1.15 0.10 0.02 -0.04 2.02 0.94 1bsfB1 PRO 56 HG2 -0.24 -0.06 0.08 -0.04 2.03 1.78 1bsfB1 PRO 56 HG3 -0.25 0.09 0.02 -0.04 2.03 1.84 1bsfB1 PRO 56 HD2 -0.15 0.07 0.14 -0.04 3.68 3.71 1bsfB1 PRO 56 HD3 -0.15 0.27 0.23 -0.04 3.65 3.96 1bsfB1 ILE 57 H 0.01 0.32 0.29 -0.55 8.25 8.33 1bsfB1 ILE 57 HA -0.28 0.09 0.76 -0.75 4.18 3.99 1bsfB1 ILE 57 HB -0.35 0.03 -0.25 -0.04 1.89 1.28 1bsfB1 ILE 57 HG12 -0.56 0.05 -0.08 -0.04 1.49 0.86 1bsfB1 ILE 57 HG13 -0.10 0.07 -0.03 -0.04 1.21 1.12 1bsfB1 ILE 57 HG23 -0.23 0.06 -0.06 -0.04 0.93 0.66 1bsfB1 ILE 57 HD13 -0.67 -0.04 0.01 -0.04 0.88 0.13 1bsfB1 LEU 58 H 0.03 0.11 0.09 -0.55 8.37 8.05 1bsfB1 LEU 58 HA 0.26 -0.04 0.43 -0.75 4.35 4.24 1bsfB1 LEU 58 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 1bsfB1 LEU 58 HB3 0.08 -0.00 -0.06 -0.04 1.64 1.62 1bsfB1 LEU 58 HG 0.42 -0.03 -0.04 -0.04 1.64 1.95 1bsfB1 LEU 58 HD13 -0.17 0.02 -0.10 -0.04 0.93 0.63 1bsfB1 LEU 58 HD23 -0.42 -0.00 -0.04 -0.04 0.89 0.39 1bsfB1 THR 59 H 0.17 0.04 0.29 -0.55 8.28 8.22 1bsfB1 THR 59 HA 0.38 0.31 1.00 -0.75 4.39 5.33 1bsfB1 THR 59 HB 0.50 0.23 0.17 -0.04 4.32 5.19 1bsfB1 THR 59 HG23 0.22 0.03 -0.06 -0.04 1.22 1.36 1bsfB1 THR 60 H 0.13 -0.03 0.14 -0.55 8.28 7.97 1bsfB1 THR 60 HA 0.15 0.27 0.82 -0.75 4.39 4.87 1bsfB1 THR 60 HB 0.07 0.10 0.25 -0.04 4.32 4.69 1bsfB1 THR 60 HG23 0.03 0.10 -0.02 -0.04 1.22 1.28 1bsfB1 LYS 61 H 0.15 0.23 -0.44 -0.55 8.42 7.81 1bsfB1 LYS 61 HA 0.05 0.14 0.18 -0.75 4.32 3.93 1bsfB1 LYS 61 HB2 0.08 0.13 0.14 -0.04 1.87 2.18 1bsfB1 LYS 61 HB3 0.06 -0.09 -0.49 -0.04 1.79 1.23 1bsfB1 LYS 61 HG2 0.03 -0.17 -0.39 -0.04 1.46 0.89 1bsfB1 LYS 61 HG3 0.02 0.24 -0.27 -0.04 1.46 1.40 1bsfB1 LYS 61 HD2 0.11 0.01 0.01 -0.04 1.69 1.78 1bsfB1 LYS 61 HD3 0.12 0.00 -0.05 -0.04 1.68 1.72 1bsfB1 LYS 61 HE2 0.03 -0.12 -0.15 -0.04 2.99 2.71 1bsfB1 LYS 61 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 1bsfB1 LYS 62 H -0.14 0.18 -0.03 -0.55 8.42 7.87 1bsfB1 LYS 62 HA -0.35 0.14 0.59 -0.75 4.32 3.95 1bsfB1 LYS 62 HB2 -0.72 0.07 -0.00 -0.04 1.87 1.18 1bsfB1 LYS 62 HB3 -0.22 -0.04 -0.06 -0.04 1.79 1.44 1bsfB1 LYS 62 HG2 -0.31 -0.05 0.10 -0.04 1.46 1.16 1bsfB1 LYS 62 HG3 -1.30 0.05 -0.01 -0.04 1.46 0.16 1bsfB1 LYS 62 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.48 1bsfB1 LYS 62 HD3 0.03 0.05 -0.12 -0.04 1.68 1.60 1bsfB1 LYS 62 HE2 0.13 -0.02 -0.00 -0.04 2.99 3.06 1bsfB1 LYS 62 HE3 0.34 -0.05 0.04 -0.04 2.99 3.27 1bsfB1 VAL 63 H 0.16 0.19 0.19 -0.55 8.24 8.23 1bsfB1 VAL 63 HA 0.08 0.22 0.78 -0.75 4.13 4.45 1bsfB1 VAL 63 HB -0.05 0.02 0.05 -0.04 2.12 2.10 1bsfB1 VAL 63 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 1bsfB1 VAL 63 HG23 -0.01 0.04 -0.15 -0.04 0.95 0.79 1bsfB1 ALA 64 H 0.26 0.22 0.03 -0.55 8.40 8.36 1bsfB1 ALA 64 HA 0.09 0.16 0.52 -0.75 4.34 4.36 1bsfB1 ALA 64 HB3 0.34 0.02 0.14 -0.04 1.41 1.87 1bsfB1 TRP 65 H 0.27 0.61 -0.69 -0.55 7.97 7.61 1bsfB1 TRP 65 HA -0.10 0.06 0.23 -0.75 4.62 4.06 1bsfB1 TRP 65 HB2 -0.35 0.05 0.03 -0.04 3.23 2.92 1bsfB1 TRP 65 HB3 -0.29 0.04 0.05 -0.04 3.23 2.99 1bsfB1 TRP 65 HD1 0.12 0.11 0.09 -0.04 7.22 7.50 1bsfB1 TRP 65 HE1 0.12 0.05 0.02 -0.04 10.20 10.35 1bsfB1 TRP 65 HE3 0.20 -0.01 -0.17 -0.04 7.59 7.57 1bsfB1 TRP 65 HZ2 0.10 0.06 0.04 -0.04 7.44 7.60 1bsfB1 TRP 65 HZ3 0.21 0.07 -0.23 -0.04 7.13 7.14 1bsfB1 TRP 65 HH2 0.15 0.26 0.10 -0.04 7.19 7.67 1bsfB1 LYS 66 H -0.77 0.06 -0.40 -0.55 8.42 6.76 1bsfB1 LYS 66 HA -0.90 0.19 0.65 -0.75 4.32 3.51 1bsfB1 LYS 66 HB2 -0.76 -0.05 0.12 -0.04 1.87 1.14 1bsfB1 LYS 66 HB3 -0.42 0.06 -0.02 -0.04 1.79 1.38 1bsfB1 LYS 66 HG2 -2.22 0.02 0.02 -0.04 1.46 -0.76 1bsfB1 LYS 66 HG3 -0.78 0.02 0.03 -0.04 1.46 0.70 1bsfB1 LYS 66 HD2 -0.24 0.00 0.01 -0.04 1.69 1.42 1bsfB1 LYS 66 HD3 -0.33 -0.02 0.07 -0.04 1.68 1.36 1bsfB1 LYS 66 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1bsfB1 LYS 66 HE3 -0.02 0.15 0.09 -0.04 2.99 3.16 1bsfB1 THR 67 H -0.12 0.07 0.04 -0.55 8.28 7.72 1bsfB1 THR 67 HA 0.00 0.09 0.40 -0.75 4.39 4.13 1bsfB1 THR 67 HB 0.29 0.05 0.03 -0.04 4.32 4.64 1bsfB1 THR 67 HG23 0.09 0.01 0.06 -0.04 1.22 1.34 1bsfB1 ALA 68 H 0.07 0.55 -0.48 -0.55 8.40 7.99 1bsfB1 ALA 68 HA -0.29 0.02 0.40 -0.75 4.34 3.71 1bsfB1 ALA 68 HB3 -0.31 0.01 -0.08 -0.04 1.41 0.99 1bsfB1 ILE 69 H -0.05 0.40 -0.07 -0.55 8.25 7.98 1bsfB1 ILE 69 HA -0.23 0.07 0.53 -0.75 4.18 3.80 1bsfB1 ILE 69 HB -0.08 0.11 0.22 -0.04 1.89 2.11 1bsfB1 ILE 69 HG12 -0.54 -0.03 0.05 -0.04 1.49 0.93 1bsfB1 ILE 69 HG13 -0.07 0.02 0.07 -0.04 1.21 1.19 1bsfB1 ILE 69 HG23 -0.28 -0.01 -0.13 -0.04 0.93 0.47 1bsfB1 ILE 69 HD13 -0.15 0.01 -0.00 -0.04 0.88 0.69 1bsfB1 LYS 70 H -0.04 0.57 -0.16 -0.55 8.42 8.23 1bsfB1 LYS 70 HA 0.01 0.02 0.40 -0.75 4.32 3.99 1bsfB1 LYS 70 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1bsfB1 LYS 70 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.65 1bsfB1 LYS 70 HG2 -0.02 -0.05 0.08 -0.04 1.46 1.43 1bsfB1 LYS 70 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 1bsfB1 LYS 70 HD2 -0.06 -0.12 -0.06 -0.04 1.69 1.42 1bsfB1 LYS 70 HD3 -0.06 0.08 0.03 -0.04 1.68 1.69 1bsfB1 LYS 70 HE2 -0.04 0.08 0.08 -0.04 2.99 3.07 1bsfB1 LYS 70 HE3 -0.07 -0.06 0.00 -0.04 2.99 2.83 1bsfB1 GLU 71 H 0.08 0.49 -0.22 -0.55 8.60 8.40 1bsfB1 GLU 71 HA 0.08 -0.00 0.41 -0.75 4.29 4.03 1bsfB1 GLU 71 HB2 0.21 -0.04 0.09 -0.04 2.09 2.31 1bsfB1 GLU 71 HB3 0.28 0.17 0.14 -0.04 1.99 2.55 1bsfB1 GLU 71 HG2 0.31 0.04 -0.31 -0.04 2.34 2.33 1bsfB1 GLU 71 HG3 0.28 -0.08 0.04 -0.04 2.34 2.54 1bsfB1 LEU 72 H 0.02 0.28 -0.64 -0.55 8.37 7.48 1bsfB1 LEU 72 HA 0.14 0.01 0.48 -0.75 4.35 4.23 1bsfB1 LEU 72 HB2 -0.17 0.07 0.13 -0.04 1.64 1.63 1bsfB1 LEU 72 HB3 -0.14 0.26 0.23 -0.04 1.64 1.95 1bsfB1 LEU 72 HG -0.14 -0.03 -0.22 -0.04 1.64 1.21 1bsfB1 LEU 72 HD13 -0.40 -0.02 0.01 -0.04 0.93 0.49 1bsfB1 LEU 72 HD23 -0.42 0.03 0.02 -0.04 0.89 0.48 1bsfB1 LEU 73 H 0.05 0.52 -0.04 -0.55 8.37 8.35 1bsfB1 LEU 73 HA 0.07 0.04 0.40 -0.75 4.35 4.11 1bsfB1 LEU 73 HB2 0.10 0.11 0.10 -0.04 1.64 1.91 1bsfB1 LEU 73 HB3 0.09 0.01 0.00 -0.04 1.64 1.70 1bsfB1 LEU 73 HG 0.03 0.20 0.02 -0.04 1.64 1.84 1bsfB1 LEU 73 HD13 0.13 0.01 -0.13 -0.04 0.93 0.89 1bsfB1 LEU 73 HD23 0.02 0.00 -0.12 -0.04 0.89 0.74 1bsfB1 TRP 74 H 0.27 0.39 -0.29 -0.55 7.97 7.79 1bsfB1 TRP 74 HA -0.02 0.02 0.39 -0.75 4.62 4.26 1bsfB1 TRP 74 HB2 -0.10 0.08 0.08 -0.04 3.23 3.24 1bsfB1 TRP 74 HB3 -0.14 0.15 0.12 -0.04 3.23 3.31 1bsfB1 TRP 74 HD1 -0.07 0.01 -0.08 -0.04 7.22 7.04 1bsfB1 TRP 74 HE1 -0.09 0.08 -0.11 -0.04 10.20 10.04 1bsfB1 TRP 74 HE3 -0.62 0.07 -0.01 -0.04 7.59 6.99 1bsfB1 TRP 74 HZ2 -0.15 -0.00 -0.88 -0.04 7.44 6.37 1bsfB1 TRP 74 HZ3 -2.64 -0.02 -0.06 -0.04 7.13 4.37 1bsfB1 TRP 74 HH2 -0.44 0.01 -0.15 -0.04 7.19 6.56 1bsfB1 ILE 75 H 0.20 0.44 -0.14 -0.55 8.25 8.19 1bsfB1 ILE 75 HA -0.36 0.02 0.56 -0.75 4.18 3.64 1bsfB1 ILE 75 HB 0.21 0.07 0.15 -0.04 1.89 2.28 1bsfB1 ILE 75 HG12 -0.21 -0.10 0.04 -0.04 1.49 1.18 1bsfB1 ILE 75 HG13 0.19 0.32 0.17 -0.04 1.21 1.86 1bsfB1 ILE 75 HG23 -0.19 -0.04 -0.17 -0.04 0.93 0.49 1bsfB1 ILE 75 HD13 0.36 -0.02 0.01 -0.04 0.88 1.18 1bsfB1 TRP 76 H 0.42 0.59 0.08 -0.55 7.97 8.51 1bsfB1 TRP 76 HA 0.10 0.13 0.67 -0.75 4.62 4.76 1bsfB1 TRP 76 HB2 0.13 0.08 0.03 -0.04 3.23 3.43 1bsfB1 TRP 76 HB3 0.27 0.01 -0.01 -0.04 3.23 3.45 1bsfB1 TRP 76 HD1 -0.03 0.05 0.08 -0.04 7.22 7.28 1bsfB1 TRP 76 HE1 0.03 -0.02 -0.06 -0.04 10.20 10.11 1bsfB1 TRP 76 HE3 0.04 0.02 -0.03 -0.04 7.59 7.58 1bsfB1 TRP 76 HZ2 0.51 0.01 -0.16 -0.04 7.44 7.76 1bsfB1 TRP 76 HZ3 0.12 0.01 -0.10 -0.04 7.13 7.12 1bsfB1 TRP 76 HH2 0.28 -0.02 -0.14 -0.04 7.19 7.27 1bsfB1 GLN 77 H 0.23 0.22 -0.01 -0.55 8.47 8.36 1bsfB1 GLN 77 HA 0.30 0.16 0.81 -0.75 4.36 4.87 1bsfB1 GLN 77 HB2 -0.07 -0.10 0.07 -0.04 2.15 2.02 1bsfB1 GLN 77 HB3 0.09 0.05 0.21 -0.04 2.02 2.34 1bsfB1 GLN 77 HG2 0.17 0.01 -0.18 -0.04 2.40 2.36 1bsfB1 GLN 77 HG3 -0.13 -0.01 -0.02 -0.04 2.39 2.20 1bsfB1 GLN 77 HE21 0.05 0.40 0.00 -0.04 6.97 7.37 1bsfB1 GLN 77 HE22 -0.19 0.22 0.16 -0.04 7.69 7.83 1bsfB1 LEU 78 H 0.13 0.88 0.24 -0.55 8.37 9.07 1bsfB1 LEU 78 HA 0.10 0.09 0.45 -0.75 4.35 4.24 1bsfB1 LEU 78 HB2 0.11 0.06 0.24 -0.04 1.64 2.01 1bsfB1 LEU 78 HB3 0.08 -0.10 0.01 -0.04 1.64 1.60 1bsfB1 LEU 78 HG 0.21 -0.08 -0.07 -0.04 1.64 1.66 1bsfB1 LEU 78 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.98 1bsfB1 LEU 78 HD23 0.12 0.04 -0.17 -0.04 0.89 0.84 1bsfB1 LYS 79 H -0.00 0.07 -0.53 -0.55 8.42 7.40 1bsfB1 LYS 79 HA -0.17 0.25 0.42 -0.75 4.32 4.06 1bsfB1 LYS 79 HB2 -0.03 0.12 -0.02 -0.04 1.87 1.91 1bsfB1 LYS 79 HB3 -0.10 -0.09 0.14 -0.04 1.79 1.70 1bsfB1 LYS 79 HG2 0.03 0.02 -0.13 -0.04 1.46 1.34 1bsfB1 LYS 79 HG3 0.15 0.12 -0.68 -0.04 1.46 1.01 1bsfB1 LYS 79 HD2 -0.00 -0.08 -0.16 -0.04 1.69 1.40 1bsfB1 LYS 79 HD3 0.08 -0.09 -0.19 -0.04 1.68 1.44 1bsfB1 LYS 79 HE2 0.28 0.25 -0.16 -0.04 2.99 3.33 1bsfB1 LYS 79 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.90 1bsfB1 SER 80 H -0.44 0.45 -0.06 -0.55 8.46 7.87 1bsfB1 SER 80 HA -0.15 0.18 0.83 -0.75 4.49 4.60 1bsfB1 SER 80 HB2 -0.01 0.14 -0.04 -0.04 3.95 4.00 1bsfB1 SER 80 HB3 -0.20 0.02 0.01 -0.04 3.93 3.72 1bsfB1 ASN 81 H -0.07 0.12 0.19 -0.55 8.53 8.22 1bsfB1 ASN 81 HA -0.45 0.18 0.83 -0.75 4.76 4.56 1bsfB1 ASN 81 HB2 0.02 -0.06 0.19 -0.04 2.88 2.98 1bsfB1 ASN 81 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.80 1bsfB1 ASN 81 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.89 1bsfB1 ASN 81 HD22 -0.14 0.56 0.12 -0.04 7.74 8.23 1bsfB1 ASP 82 H 0.10 0.02 0.11 -0.55 8.40 8.08 1bsfB1 ASP 82 HA 0.18 0.08 0.45 -0.75 4.63 4.58 1bsfB1 ASP 82 HB2 0.11 0.09 0.10 -0.04 2.71 2.97 1bsfB1 ASP 82 HB3 0.17 -0.00 0.15 -0.04 2.70 2.98 1bsfB1 VAL 83 H 0.21 0.85 0.33 -0.55 8.24 9.08 1bsfB1 VAL 83 HA 0.06 0.04 0.36 -0.75 4.13 3.84 1bsfB1 VAL 83 HB 0.10 0.07 0.12 -0.04 2.12 2.37 1bsfB1 VAL 83 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1bsfB1 VAL 83 HG23 0.29 0.05 -0.01 -0.04 0.95 1.24 1bsfB1 ASN 84 H 0.08 0.15 -0.13 -0.55 8.53 8.08 1bsfB1 ASN 84 HA -0.03 0.10 0.37 -0.75 4.76 4.45 1bsfB1 ASN 84 HB2 0.05 -0.03 0.02 -0.04 2.88 2.89 1bsfB1 ASN 84 HB3 0.02 0.07 -0.02 -0.04 2.79 2.82 1bsfB1 ASN 84 HD21 0.05 0.08 0.03 -0.04 7.03 7.15 1bsfB1 ASN 84 HD22 0.06 -0.01 0.03 -0.04 7.74 7.77 1bsfB1 ASP 85 H 0.11 0.18 -0.34 -0.55 8.40 7.80 1bsfB1 ASP 85 HA 0.02 0.10 0.39 -0.75 4.63 4.39 1bsfB1 ASP 85 HB2 0.43 0.13 0.06 -0.04 2.71 3.29 1bsfB1 ASP 85 HB3 0.31 0.03 -0.09 -0.04 2.70 2.90 1bsfB1 LEU 86 H -0.44 0.25 -0.29 -0.55 8.37 7.35 1bsfB1 LEU 86 HA -0.66 0.06 0.49 -0.75 4.35 3.48 1bsfB1 LEU 86 HB2 -3.08 -0.01 0.01 -0.04 1.64 -1.49 1bsfB1 LEU 86 HB3 -1.13 0.12 0.02 -0.04 1.64 0.62 1bsfB1 LEU 86 HG -0.60 -0.02 0.01 -0.04 1.64 0.98 1bsfB1 LEU 86 HD13 -0.85 0.00 -0.04 -0.04 0.93 0.00 1bsfB1 LEU 86 HD23 -1.07 -0.02 -0.18 -0.04 0.89 -0.41 1bsfB1 ASN 87 H -0.26 0.30 -0.34 -0.55 8.53 7.68 1bsfB1 ASN 87 HA -0.42 0.33 0.62 -0.75 4.76 4.53 1bsfB1 ASN 87 HB2 -0.14 0.02 0.19 -0.04 2.88 2.91 1bsfB1 ASN 87 HB3 -0.18 -0.03 -0.01 -0.04 2.79 2.52 1bsfB1 ASN 87 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 1bsfB1 ASN 87 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.59 1bsfB1 MET 88 H -0.14 0.39 -0.18 -0.55 8.47 7.99 1bsfB1 MET 88 HA -0.05 0.05 0.45 -0.75 4.52 4.22 1bsfB1 MET 88 HB2 -0.04 0.06 0.17 -0.04 2.15 2.30 1bsfB1 MET 88 HB3 -0.04 0.08 0.04 -0.04 2.03 2.08 1bsfB1 MET 88 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 1bsfB1 MET 88 HG3 -0.01 -0.01 0.08 -0.04 2.56 2.57 1bsfB1 MET 88 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1bsfB1 MET 89 H -0.15 0.16 -0.56 -0.55 8.47 7.37 1bsfB1 MET 89 HA -0.05 0.15 0.62 -0.75 4.52 4.48 1bsfB1 MET 89 HB2 -0.15 0.02 0.03 -0.04 2.15 2.01 1bsfB1 MET 89 HB3 -0.06 -0.06 0.14 -0.04 2.03 2.00 1bsfB1 MET 89 HG2 -0.04 0.02 -0.07 -0.04 2.63 2.49 1bsfB1 MET 89 HG3 -0.13 0.12 0.07 -0.04 2.56 2.57 1bsfB1 MET 89 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1bsfB1 GLY 90 H -0.11 0.41 -0.57 -0.55 8.43 7.61 1bsfB1 GLY 90 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 1bsfB1 GLY 90 HA3 -0.02 0.11 0.62 -0.51 4.01 4.21 1bsfB1 VAL 91 H -0.16 0.22 -0.21 -0.55 8.24 7.55 1bsfB1 VAL 91 HA 0.00 0.02 0.68 -0.75 4.13 4.07 1bsfB1 VAL 91 HB -0.24 0.19 0.09 -0.04 2.12 2.12 1bsfB1 VAL 91 HG13 0.05 -0.05 -0.07 -0.04 0.97 0.86 1bsfB1 VAL 91 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 1bsfB1 HIS 92 H 0.13 0.05 0.24 -0.55 8.41 8.28 1bsfB1 HIS 92 HA 0.02 0.25 0.91 -0.75 4.63 5.05 1bsfB1 HIS 92 HB2 0.01 0.03 0.06 -0.04 3.26 3.33 1bsfB1 HIS 92 HB3 0.02 -0.03 0.07 -0.04 3.20 3.22 1bsfB1 HIS 92 HD2 -0.01 0.17 -0.17 -0.04 6.97 6.91 1bsfB1 HIS 92 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1bsfB1 ILE 93 H 0.16 0.05 0.12 -0.55 8.25 8.03 1bsfB1 ILE 93 HA 0.12 0.11 0.33 -0.75 4.18 3.99 1bsfB1 ILE 93 HB 0.05 0.05 0.20 -0.04 1.89 2.15 1bsfB1 ILE 93 HG12 0.16 -0.03 0.06 -0.04 1.49 1.64 1bsfB1 ILE 93 HG13 0.48 -0.01 -0.17 -0.04 1.21 1.47 1bsfB1 ILE 93 HG23 0.04 0.00 0.09 -0.04 0.93 1.02 1bsfB1 ILE 93 HD13 0.20 0.02 -0.04 -0.04 0.88 1.02 1bsfB1 TRP 94 H 0.33 0.11 -1.02 -0.55 7.97 6.84 1bsfB1 TRP 94 HA 0.44 0.21 0.86 -0.75 4.62 5.38 1bsfB1 TRP 94 HB2 -0.10 0.02 -0.16 -0.04 3.23 2.95 1bsfB1 TRP 94 HB3 0.13 0.02 -0.07 -0.04 3.23 3.26 1bsfB1 TRP 94 HD1 -0.04 -0.18 -0.49 -0.04 7.22 6.48 1bsfB1 TRP 94 HE1 0.05 -0.01 -0.09 -0.04 10.20 10.11 1bsfB1 TRP 94 HE3 0.21 0.01 -0.06 -0.04 7.59 7.70 1bsfB1 TRP 94 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 1bsfB1 TRP 94 HZ3 -0.22 0.01 -0.05 -0.04 7.13 6.82 1bsfB1 TRP 94 HH2 -1.36 -0.03 -0.03 -0.04 7.19 5.72 1bsfB1 ASP 95 H 0.22 0.55 0.19 -0.55 8.40 8.82 1bsfB1 ASP 95 HA 0.15 0.02 0.32 -0.75 4.63 4.36 1bsfB1 ASP 95 HB2 0.10 0.02 0.11 -0.04 2.71 2.89 1bsfB1 ASP 95 HB3 0.09 0.02 0.06 -0.04 2.70 2.82 1bsfB1 GLN 96 H -0.00 -0.00 -0.75 -0.55 8.47 7.17 1bsfB1 GLN 96 HA -0.22 0.09 0.43 -0.75 4.36 3.90 1bsfB1 GLN 96 HB2 -0.53 -0.06 -0.03 -0.04 2.15 1.48 1bsfB1 GLN 96 HB3 -1.72 0.05 -0.09 -0.04 2.02 0.21 1bsfB1 GLN 96 HG2 -0.70 0.02 -0.01 -0.04 2.40 1.67 1bsfB1 GLN 96 HG3 -0.35 0.02 0.03 -0.04 2.39 2.06 1bsfB1 GLN 96 HE21 -0.25 -0.03 -0.03 -0.04 6.97 6.62 1bsfB1 GLN 96 HE22 -0.72 0.02 -0.03 -0.04 7.69 6.93 1bsfB1 TRP 97 H 0.40 0.42 -0.06 -0.55 7.97 8.18 1bsfB1 TRP 97 HA 0.04 0.22 0.77 -0.75 4.62 4.90 1bsfB1 TRP 97 HB2 0.12 -0.03 0.06 -0.04 3.23 3.34 1bsfB1 TRP 97 HB3 0.09 0.01 0.15 -0.04 3.23 3.44 1bsfB1 TRP 97 HD1 0.01 0.18 0.05 -0.04 7.22 7.41 1bsfB1 TRP 97 HE1 -0.03 -0.01 -0.00 -0.04 10.20 10.11 1bsfB1 TRP 97 HE3 -0.18 0.08 0.08 -0.04 7.59 7.52 1bsfB1 TRP 97 HZ2 -0.08 -0.02 -0.01 -0.04 7.44 7.28 1bsfB1 TRP 97 HZ3 -0.38 0.18 0.07 -0.04 7.13 6.96 1bsfB1 TRP 97 HH2 -0.19 -0.03 0.00 -0.04 7.19 6.94 1bsfB1 LYS 98 H 0.15 0.29 -0.57 -0.55 8.42 7.74 1bsfB1 LYS 98 HA 0.23 0.01 0.36 -0.75 4.32 4.16 1bsfB1 LYS 98 HB2 0.16 -0.10 0.01 -0.04 1.87 1.89 1bsfB1 LYS 98 HB3 0.10 0.18 0.10 -0.04 1.79 2.12 1bsfB1 LYS 98 HG2 0.08 0.07 -0.34 -0.04 1.46 1.24 1bsfB1 LYS 98 HG3 0.11 -0.08 0.01 -0.04 1.46 1.47 1bsfB1 LYS 98 HD2 0.08 -0.09 0.00 -0.04 1.69 1.64 1bsfB1 LYS 98 HD3 0.07 0.05 -0.00 -0.04 1.68 1.76 1bsfB1 LYS 98 HE2 0.05 0.02 -0.08 -0.04 2.99 2.94 1bsfB1 LYS 98 HE3 0.06 0.01 -0.08 -0.04 2.99 2.94 1bsfB1 GLN 99 H 0.14 0.47 0.20 -0.55 8.47 8.74 1bsfB1 GLN 99 HA 0.07 0.20 0.67 -0.75 4.36 4.55 1bsfB1 GLN 99 HB2 0.09 0.07 0.20 -0.04 2.15 2.47 1bsfB1 GLN 99 HB3 0.05 -0.10 0.10 -0.04 2.02 2.03 1bsfB1 GLN 99 HG2 0.09 0.06 -0.01 -0.04 2.40 2.50 1bsfB1 GLN 99 HG3 0.12 0.12 0.07 -0.04 2.39 2.67 1bsfB1 GLN 99 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 1bsfB1 GLN 99 HE22 0.03 -0.10 0.01 -0.04 7.69 7.58 1bsfB1 GLU 100 H 0.04 0.21 0.15 -0.55 8.60 8.46 1bsfB1 GLU 100 HA 0.03 0.11 0.32 -0.75 4.29 3.99 1bsfB1 GLU 100 HB2 0.02 0.01 -0.00 -0.04 2.09 2.08 1bsfB1 GLU 100 HB3 0.02 0.04 0.15 -0.04 1.99 2.16 1bsfB1 GLU 100 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1bsfB1 GLU 100 HG3 0.02 0.05 0.12 -0.04 2.34 2.49 1bsfB1 ASP 101 H 0.05 -0.07 -0.90 -0.55 8.40 6.93 1bsfB1 ASP 101 HA 0.04 0.26 0.92 -0.75 4.63 5.09 1bsfB1 ASP 101 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 1bsfB1 ASP 101 HB3 0.03 0.04 -0.04 -0.04 2.70 2.68 1bsfB1 GLY 102 H 0.07 1.04 0.16 -0.55 8.43 9.15 1bsfB1 GLY 102 HA2 0.08 0.07 0.39 -0.51 4.01 4.04 1bsfB1 GLY 102 HA3 0.08 0.14 0.80 -0.51 4.01 4.51 1bsfB1 THR 103 H 0.09 0.09 -0.19 -0.55 8.28 7.73 1bsfB1 THR 103 HA 0.19 0.20 1.10 -0.75 4.39 5.13 1bsfB1 THR 103 HB 0.09 0.05 -0.12 -0.04 4.32 4.30 1bsfB1 THR 103 HG23 0.07 0.00 -0.10 -0.04 1.22 1.16 1bsfB1 ILE 104 H 0.18 0.41 0.26 -0.55 8.25 8.55 1bsfB1 ILE 104 HA 0.24 0.36 0.85 -0.75 4.18 4.87 1bsfB1 ILE 104 HB 0.30 -0.09 0.18 -0.04 1.89 2.24 1bsfB1 ILE 104 HG12 0.39 0.07 0.08 -0.04 1.49 2.00 1bsfB1 ILE 104 HG13 0.17 0.02 0.16 -0.04 1.21 1.52 1bsfB1 ILE 104 HG23 0.56 0.04 -0.06 -0.04 0.93 1.43 1bsfB1 ILE 104 HD13 0.25 -0.03 -0.06 -0.04 0.88 1.00 1bsfB1 GLY 105 H 0.07 -0.03 -0.24 -0.55 8.43 7.69 1bsfB1 GLY 105 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 1bsfB1 GLY 105 HA3 0.01 0.21 0.69 -0.51 4.01 4.41 1bsfB1 HIS 106 H -0.02 0.57 0.05 -0.55 8.41 8.46 1bsfB1 HIS 106 HA -0.72 0.10 0.57 -0.75 4.63 3.83 1bsfB1 HIS 106 HB2 -0.14 0.06 0.00 -0.04 3.26 3.14 1bsfB1 HIS 106 HB3 0.02 -0.01 0.14 -0.04 3.20 3.30 1bsfB1 HIS 106 HD2 -0.59 -0.15 -0.24 -0.04 6.97 5.94 1bsfB1 HIS 106 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1bsfB1 ALA 107 H 0.09 0.36 -0.30 -0.55 8.40 8.00 1bsfB1 ALA 107 HA 0.02 0.27 0.86 -0.75 4.34 4.73 1bsfB1 ALA 107 HB3 0.11 -0.01 0.02 -0.04 1.41 1.49 1bsfB1 TYR 108 H -0.33 0.18 0.14 -0.55 8.29 7.73 1bsfB1 TYR 108 HA -0.06 0.08 0.37 -0.75 4.56 4.20 1bsfB1 TYR 108 HB2 -0.11 0.07 -0.16 -0.04 3.06 2.81 1bsfB1 TYR 108 HB3 -0.20 0.01 0.18 -0.04 2.98 2.93 1bsfB1 TYR 108 HD2 0.17 0.01 -0.04 -0.04 7.15 7.25 1bsfB1 TYR 108 HE2 0.20 0.06 -0.06 -0.04 6.85 7.00 1bsfB1 GLY 109 H -0.27 0.19 0.18 -0.55 8.43 7.98 1bsfB1 GLY 109 HA2 -0.27 0.19 0.44 -0.51 4.01 3.85 1bsfB1 GLY 109 HA3 -0.40 0.19 0.14 -0.51 4.01 3.43 1bsfB1 PHE 110 H 0.01 0.40 -0.32 -0.55 8.34 7.88 1bsfB1 PHE 110 HA -0.16 0.10 0.32 -0.75 4.62 4.13 1bsfB1 PHE 110 HB2 -0.13 -0.08 0.09 -0.04 3.15 2.99 1bsfB1 PHE 110 HB3 -0.10 0.10 0.00 -0.04 3.06 3.01 1bsfB1 PHE 110 HD2 -0.16 0.01 -0.18 -0.04 7.28 6.91 1bsfB1 PHE 110 HE2 -0.30 0.01 -0.02 -0.04 7.38 7.02 1bsfB1 PHE 110 HZ -0.52 0.01 -0.02 -0.04 7.32 6.75 1bsfB1 GLN 111 H -0.09 0.52 -0.62 -0.55 8.47 7.72 1bsfB1 GLN 111 HA -0.22 0.11 0.64 -0.75 4.36 4.13 1bsfB1 GLN 111 HB2 -0.12 0.12 0.05 -0.04 2.15 2.15 1bsfB1 GLN 111 HB3 -0.12 0.07 0.03 -0.04 2.02 1.96 1bsfB1 GLN 111 HG2 0.03 -0.07 -0.17 -0.04 2.40 2.16 1bsfB1 GLN 111 HG3 -0.05 0.20 0.15 -0.04 2.39 2.65 1bsfB1 GLN 111 HE21 0.14 -0.09 -0.00 -0.04 6.97 6.97 1bsfB1 GLN 111 HE22 0.16 0.30 -0.01 -0.04 7.69 8.09 1bsfB1 LEU 112 H -0.23 0.29 -0.09 -0.55 8.37 7.80 1bsfB1 LEU 112 HA -0.18 0.03 0.63 -0.75 4.35 4.07 1bsfB1 LEU 112 HB2 -0.27 0.17 0.16 -0.04 1.64 1.66 1bsfB1 LEU 112 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.42 1bsfB1 LEU 112 HG -0.43 -0.02 -0.10 -0.04 1.64 1.05 1bsfB1 LEU 112 HD13 -1.12 0.00 -0.16 -0.04 0.93 -0.38 1bsfB1 LEU 112 HD23 -0.41 -0.02 -0.04 -0.04 0.89 0.38 1bsfB1 GLY 113 H -0.23 0.39 -0.09 -0.55 8.43 7.96 1bsfB1 GLY 113 HA2 -0.09 0.05 0.49 -0.51 4.01 3.95 1bsfB1 GLY 113 HA3 -0.16 0.13 0.31 -0.51 4.01 3.77 1bsfB1 LYS 114 H -0.32 0.16 -0.44 -0.55 8.42 7.27 1bsfB1 LYS 114 HA -0.26 -0.01 0.30 -0.75 4.32 3.60 1bsfB1 LYS 114 HB2 -0.24 0.14 0.10 -0.04 1.87 1.83 1bsfB1 LYS 114 HB3 -0.19 -0.05 -0.08 -0.04 1.79 1.43 1bsfB1 LYS 114 HG2 -0.47 -0.05 0.04 -0.04 1.46 0.93 1bsfB1 LYS 114 HG3 -0.75 0.33 0.15 -0.04 1.46 1.15 1bsfB1 LYS 114 HD2 -0.26 0.01 0.05 -0.04 1.69 1.45 1bsfB1 LYS 114 HD3 -0.17 -0.03 0.03 -0.04 1.68 1.47 1bsfB1 LYS 114 HE2 -0.11 -0.01 -0.02 -0.04 2.99 2.81 1bsfB1 LYS 114 HE3 -0.16 -0.00 -0.00 -0.04 2.99 2.78 1bsfB1 LYS 115 H -0.12 0.14 0.08 -0.55 8.42 7.97 1bsfB1 LYS 115 HA -0.06 0.02 0.07 -0.75 4.32 3.59 1bsfB1 LYS 115 HB2 -0.06 -0.02 0.17 -0.04 1.87 1.92 1bsfB1 LYS 115 HB3 -0.04 0.00 -0.15 -0.04 1.79 1.56 1bsfB1 LYS 115 HG2 -0.08 0.04 0.08 -0.04 1.46 1.46 1bsfB1 LYS 115 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 1bsfB1 LYS 115 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 1bsfB1 LYS 115 HD3 -0.05 -0.06 -0.10 -0.04 1.68 1.43 1bsfB1 LYS 115 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 1bsfB1 LYS 115 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1bsfB1 ASN 116 H -0.09 0.36 0.05 -0.55 8.53 8.31 1bsfB1 ASN 116 HA -0.07 0.20 0.92 -0.75 4.76 5.06 1bsfB1 ASN 116 HB2 -0.08 -0.02 0.11 -0.04 2.88 2.85 1bsfB1 ASN 116 HB3 -0.09 -0.04 -0.07 -0.04 2.79 2.55 1bsfB1 ASN 116 HD21 -0.11 0.04 0.10 -0.04 7.03 7.02 1bsfB1 ASN 116 HD22 -0.11 -0.06 -0.00 -0.04 7.74 7.53 1bsfB1 ARG 117 H -0.08 0.79 0.25 -0.55 8.46 8.87 1bsfB1 ARG 117 HA -0.14 0.22 1.04 -0.75 4.34 4.70 1bsfB1 ARG 117 HB2 -0.12 -0.01 -0.12 -0.04 1.90 1.60 1bsfB1 ARG 117 HB3 -0.49 0.02 0.01 -0.04 1.80 1.30 1bsfB1 ARG 117 HG2 -0.17 -0.08 -0.09 -0.04 1.67 1.29 1bsfB1 ARG 117 HG3 -0.39 -0.01 -0.14 -0.04 1.67 1.09 1bsfB1 ARG 117 HD2 -0.19 0.02 -0.22 -0.04 3.22 2.79 1bsfB1 ARG 117 HD3 -0.30 0.02 -0.04 -0.04 3.22 2.86 1bsfB1 SER 118 H -0.07 0.18 0.13 -0.55 8.46 8.15 1bsfB1 SER 118 HA -0.01 0.12 0.60 -0.75 4.49 4.45 1bsfB1 SER 118 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 1bsfB1 SER 118 HB3 -0.01 -0.06 -0.05 -0.04 3.93 3.78 1bsfB1 LEU 119 H 0.01 0.55 -0.06 -0.55 8.37 8.32 1bsfB1 LEU 119 HA 0.02 0.09 0.78 -0.75 4.35 4.49 1bsfB1 LEU 119 HB2 0.11 -0.03 -0.26 -0.04 1.64 1.42 1bsfB1 LEU 119 HB3 0.00 0.16 0.05 -0.04 1.64 1.81 1bsfB1 LEU 119 HG -0.20 -0.01 -0.15 -0.04 1.64 1.24 1bsfB1 LEU 119 HD13 -0.30 -0.01 -0.06 -0.04 0.93 0.53 1bsfB1 LEU 119 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.68 1bsfB1 ASN 120 H -0.02 0.14 0.01 -0.55 8.53 8.11 1bsfB1 ASN 120 HA -0.02 0.00 0.33 -0.75 4.76 4.31 1bsfB1 ASN 120 HB2 -0.05 0.23 0.09 -0.04 2.88 3.12 1bsfB1 ASN 120 HB3 -0.03 0.00 0.12 -0.04 2.79 2.84 1bsfB1 ASN 120 HD21 -0.22 0.02 -0.09 -0.04 7.03 6.69 1bsfB1 ASN 120 HD22 -0.13 0.08 -0.15 -0.04 7.74 7.50 1bsfB1 GLY 121 H -0.01 0.04 -0.05 -0.55 8.43 7.86 1bsfB1 GLY 121 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 1bsfB1 GLY 121 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 1bsfB1 GLU 122 H -0.01 -0.04 -0.63 -0.55 8.60 7.37 1bsfB1 GLU 122 HA -0.01 0.01 0.56 -0.75 4.29 4.09 1bsfB1 GLU 122 HB2 -0.01 0.13 -0.31 -0.04 2.09 1.86 1bsfB1 GLU 122 HB3 -0.02 0.10 0.01 -0.04 1.99 2.04 1bsfB1 GLU 122 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1bsfB1 GLU 122 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1bsfB1 LYS 123 H -0.02 0.09 0.08 -0.55 8.42 8.02 1bsfB1 LYS 123 HA -0.02 0.27 0.53 -0.75 4.32 4.35 1bsfB1 LYS 123 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.82 1bsfB1 LYS 123 HB3 -0.03 0.13 -0.05 -0.04 1.79 1.79 1bsfB1 LYS 123 HG2 -0.02 -0.11 -0.07 -0.04 1.46 1.21 1bsfB1 LYS 123 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 1bsfB1 LYS 123 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1bsfB1 LYS 123 HD3 -0.04 0.16 -0.12 -0.04 1.68 1.64 1bsfB1 LYS 123 HE2 -0.02 -0.09 -0.13 -0.04 2.99 2.71 1bsfB1 LYS 123 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1bsfB1 VAL 124 H -0.02 0.57 0.32 -0.55 8.24 8.56 1bsfB1 VAL 124 HA -0.01 0.12 0.64 -0.75 4.13 4.13 1bsfB1 VAL 124 HB 0.03 0.10 -0.30 -0.04 2.12 1.91 1bsfB1 VAL 124 HG13 0.11 -0.01 -0.27 -0.04 0.97 0.77 1bsfB1 VAL 124 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 1bsfB1 ASP 125 H 0.01 0.13 0.16 -0.55 8.40 8.15 1bsfB1 ASP 125 HA -0.05 0.21 1.05 -0.75 4.63 5.09 1bsfB1 ASP 125 HB2 -0.06 0.31 0.03 -0.04 2.71 2.95 1bsfB1 ASP 125 HB3 -0.07 0.17 -0.45 -0.04 2.70 2.31 1bsfB1 GLN 126 H -0.06 0.35 0.24 -0.55 8.47 8.46 1bsfB1 GLN 126 HA 0.02 0.04 0.38 -0.75 4.36 4.05 1bsfB1 GLN 126 HB2 -0.07 0.05 0.27 -0.04 2.15 2.37 1bsfB1 GLN 126 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 1bsfB1 GLN 126 HG2 -0.05 -0.00 0.16 -0.04 2.40 2.47 1bsfB1 GLN 126 HG3 -0.08 0.13 0.21 -0.04 2.39 2.60 1bsfB1 GLN 126 HE21 -0.06 0.51 0.13 -0.04 6.97 7.50 1bsfB1 GLN 126 HE22 -0.10 0.20 0.07 -0.04 7.69 7.82 1bsfB1 VAL 127 H 0.02 0.32 -0.08 -0.55 8.24 7.94 1bsfB1 VAL 127 HA 0.08 0.06 0.44 -0.75 4.13 3.96 1bsfB1 VAL 127 HB 0.13 0.05 0.04 -0.04 2.12 2.29 1bsfB1 VAL 127 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 1bsfB1 VAL 127 HG23 0.15 0.02 0.05 -0.04 0.95 1.13 1bsfB1 ASP 128 H 0.08 0.22 -0.20 -0.55 8.40 7.96 1bsfB1 ASP 128 HA 0.09 0.10 0.53 -0.75 4.63 4.59 1bsfB1 ASP 128 HB2 0.07 -0.08 0.17 -0.04 2.71 2.82 1bsfB1 ASP 128 HB3 0.07 0.03 -0.04 -0.04 2.70 2.71 1bsfB1 TYR 129 H 0.16 0.56 -0.15 -0.55 8.29 8.31 1bsfB1 TYR 129 HA 0.00 0.04 0.42 -0.75 4.56 4.27 1bsfB1 TYR 129 HB2 -0.01 0.00 -0.13 -0.04 3.06 2.88 1bsfB1 TYR 129 HB3 -0.00 0.10 0.03 -0.04 2.98 3.07 1bsfB1 TYR 129 HD2 -0.01 0.02 -0.21 -0.04 7.15 6.91 1bsfB1 TYR 129 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.80 1bsfB1 LEU 130 H 0.12 0.67 -0.03 -0.55 8.37 8.58 1bsfB1 LEU 130 HA 0.02 -0.01 0.30 -0.75 4.35 3.91 1bsfB1 LEU 130 HB2 0.07 0.03 0.03 -0.04 1.64 1.73 1bsfB1 LEU 130 HB3 -0.07 0.06 0.06 -0.04 1.64 1.66 1bsfB1 LEU 130 HG -0.55 0.03 -0.24 -0.04 1.64 0.85 1bsfB1 LEU 130 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.60 1bsfB1 LEU 130 HD23 -0.12 -0.02 -0.15 -0.04 0.89 0.56 1bsfB1 LEU 131 H -0.09 0.23 -0.61 -0.55 8.37 7.36 1bsfB1 LEU 131 HA -0.24 0.05 0.35 -0.75 4.35 3.76 1bsfB1 LEU 131 HB2 -0.03 0.10 0.15 -0.04 1.64 1.81 1bsfB1 LEU 131 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 1bsfB1 LEU 131 HG -0.17 0.77 0.24 -0.04 1.64 2.44 1bsfB1 LEU 131 HD13 -0.13 -0.04 -0.01 -0.04 0.93 0.71 1bsfB1 LEU 131 HD23 -0.49 -0.04 -0.06 -0.04 0.89 0.25 1bsfB1 HIS 132 H 0.02 0.42 -0.02 -0.55 8.41 8.28 1bsfB1 HIS 132 HA -0.08 0.06 0.35 -0.75 4.63 4.21 1bsfB1 HIS 132 HB2 -0.07 0.03 0.12 -0.04 3.26 3.31 1bsfB1 HIS 132 HB3 -0.17 0.02 0.12 -0.04 3.20 3.12 1bsfB1 HIS 132 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.89 1bsfB1 HIS 132 HE1 -0.04 -0.00 -0.08 -0.04 7.75 7.58 1bsfB1 GLN 133 H -0.12 0.47 -0.19 -0.55 8.47 8.08 1bsfB1 GLN 133 HA 0.01 -0.02 0.28 -0.75 4.36 3.88 1bsfB1 GLN 133 HB2 -0.10 0.14 -0.00 -0.04 2.15 2.14 1bsfB1 GLN 133 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.96 1bsfB1 GLN 133 HG2 -0.83 0.12 0.01 -0.04 2.40 1.66 1bsfB1 GLN 133 HG3 -0.40 -0.05 -0.05 -0.04 2.39 1.86 1bsfB1 GLN 133 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 1bsfB1 GLN 133 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 1bsfB1 LEU 134 H -0.14 0.41 -0.44 -0.55 8.37 7.66 1bsfB1 LEU 134 HA -0.27 0.04 0.29 -0.75 4.35 3.66 1bsfB1 LEU 134 HB2 -0.24 0.24 0.14 -0.04 1.64 1.75 1bsfB1 LEU 134 HB3 -0.22 -0.01 -0.08 -0.04 1.64 1.28 1bsfB1 LEU 134 HG -0.45 0.07 0.02 -0.04 1.64 1.24 1bsfB1 LEU 134 HD13 -0.62 -0.03 -0.09 -0.04 0.93 0.14 1bsfB1 LEU 134 HD23 -0.61 -0.02 -0.04 -0.04 0.89 0.17 1bsfB1 LYS 135 H -0.12 0.38 -0.29 -0.55 8.42 7.84 1bsfB1 LYS 135 HA 0.11 0.19 0.87 -0.75 4.32 4.74 1bsfB1 LYS 135 HB2 -0.11 -0.04 0.04 -0.04 1.87 1.72 1bsfB1 LYS 135 HB3 -0.00 0.08 0.13 -0.04 1.79 1.96 1bsfB1 LYS 135 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.31 1bsfB1 LYS 135 HG3 -0.13 0.16 0.10 -0.04 1.46 1.55 1bsfB1 LYS 135 HD2 -0.11 -0.05 -0.00 -0.04 1.69 1.48 1bsfB1 LYS 135 HD3 -0.06 0.06 0.00 -0.04 1.68 1.64 1bsfB1 LYS 135 HE2 -0.11 0.23 -0.32 -0.04 2.99 2.76 1bsfB1 LYS 135 HE3 -0.08 -0.09 -0.10 -0.04 2.99 2.68 1bsfB1 ASN 136 H -0.09 0.15 -0.18 -0.55 8.53 7.87 1bsfB1 ASN 136 HA -0.04 0.17 0.86 -0.75 4.76 4.99 1bsfB1 ASN 136 HB2 -0.28 0.12 -0.03 -0.04 2.88 2.65 1bsfB1 ASN 136 HB3 0.01 -0.09 0.07 -0.04 2.79 2.75 1bsfB1 ASN 136 HD21 -0.07 -0.04 0.04 -0.04 7.03 6.91 1bsfB1 ASN 136 HD22 -0.04 -0.02 0.18 -0.04 7.74 7.82 1bsfB1 ASN 137 H 0.01 0.39 -0.05 -0.55 8.53 8.33 1bsfB1 ASN 137 HA 0.05 0.02 0.56 -0.75 4.76 4.63 1bsfB1 ASN 137 HB2 0.04 -0.01 -0.17 -0.04 2.88 2.70 1bsfB1 ASN 137 HB3 0.07 0.01 0.21 -0.04 2.79 3.05 1bsfB1 ASN 137 HD21 0.01 -0.04 0.02 -0.04 7.03 6.99 1bsfB1 ASN 137 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1bsfB1 PRO 138 HA -0.02 0.15 0.55 -0.51 4.44 4.60 1bsfB1 PRO 138 HB2 0.02 0.02 0.05 -0.04 2.28 2.32 1bsfB1 PRO 138 HB3 -0.02 0.27 0.16 -0.04 2.02 2.39 1bsfB1 PRO 138 HG2 0.07 -0.09 0.09 -0.04 2.03 2.06 1bsfB1 PRO 138 HG3 0.11 0.10 0.01 -0.04 2.03 2.21 1bsfB1 PRO 138 HD2 0.05 0.08 -0.08 -0.04 3.68 3.69 1bsfB1 PRO 138 HD3 0.04 0.11 -0.26 -0.04 3.65 3.51 1bsfB1 SER 139 H 0.08 0.09 -0.05 -0.55 8.46 8.04 1bsfB1 SER 139 HA 0.10 0.11 0.39 -0.75 4.49 4.33 1bsfB1 SER 139 HB2 0.06 -0.00 0.10 -0.04 3.95 4.06 1bsfB1 SER 139 HB3 0.06 -0.02 0.10 -0.04 3.93 4.03 1bsfB1 SER 140 H 0.09 0.14 -0.64 -0.55 8.46 7.51 1bsfB1 SER 140 HA -0.04 -0.07 0.33 -0.75 4.49 3.96 1bsfB1 SER 140 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.92 1bsfB1 SER 140 HB3 -0.25 0.33 0.10 -0.04 3.93 4.07 1bsfB1 ARG 141 H -0.06 0.09 0.12 -0.55 8.46 8.06 1bsfB1 ARG 141 HA 0.02 0.27 0.84 -0.75 4.34 4.70 1bsfB1 ARG 141 HB2 0.00 -0.05 0.16 -0.04 1.90 1.97 1bsfB1 ARG 141 HB3 0.05 -0.01 0.23 -0.04 1.80 2.02 1bsfB1 ARG 141 HG2 0.09 0.04 0.03 -0.04 1.67 1.79 1bsfB1 ARG 141 HG3 0.04 0.10 0.01 -0.04 1.67 1.77 1bsfB1 ARG 141 HD2 0.02 -0.04 0.04 -0.04 3.22 3.20 1bsfB1 ARG 141 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 1bsfB1 ARG 142 H -0.40 0.11 -0.46 -0.55 8.46 7.16 1bsfB1 ARG 142 HA -0.05 0.24 0.85 -0.75 4.34 4.63 1bsfB1 ARG 142 HB2 -0.09 -0.04 -0.05 -0.04 1.90 1.67 1bsfB1 ARG 142 HB3 -0.01 -0.00 0.05 -0.04 1.80 1.80 1bsfB1 ARG 142 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.63 1bsfB1 ARG 142 HG3 -0.02 0.16 -0.11 -0.04 1.67 1.66 1bsfB1 ARG 142 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.07 1bsfB1 ARG 142 HD3 -0.03 -0.04 -0.08 -0.04 3.22 3.03 1bsfB1 HIS 143 H -0.52 0.18 -0.03 -0.55 8.41 7.50 1bsfB1 HIS 143 HA 0.07 0.02 0.36 -0.75 4.63 4.33 1bsfB1 HIS 143 HB2 0.09 -0.01 0.27 -0.04 3.26 3.57 1bsfB1 HIS 143 HB3 0.02 -0.00 0.06 -0.04 3.20 3.24 1bsfB1 HIS 143 HD2 -0.01 0.16 0.10 -0.04 6.97 7.17 1bsfB1 HIS 143 HE1 -0.04 0.46 0.01 -0.04 7.75 8.14 1bsfB1 ILE 144 H 0.14 0.28 0.42 -0.55 8.25 8.54 1bsfB1 ILE 144 HA 0.20 0.29 1.14 -0.75 4.18 5.05 1bsfB1 ILE 144 HB 0.05 -0.04 0.08 -0.04 1.89 1.94 1bsfB1 ILE 144 HG12 0.01 0.09 -0.21 -0.04 1.49 1.34 1bsfB1 ILE 144 HG13 0.03 -0.02 -0.78 -0.04 1.21 0.40 1bsfB1 ILE 144 HG23 0.03 0.03 -0.08 -0.04 0.93 0.86 1bsfB1 ILE 144 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 1bsfB1 THR 145 H 0.24 0.30 0.27 -0.55 8.28 8.54 1bsfB1 THR 145 HA 0.11 0.15 0.85 -0.75 4.39 4.75 1bsfB1 THR 145 HB 0.15 -0.01 0.00 -0.04 4.32 4.42 1bsfB1 THR 145 HG23 0.68 0.02 -0.10 -0.04 1.22 1.78 1bsfB1 MET 146 H 0.01 0.23 0.11 -0.55 8.47 8.27 1bsfB1 MET 146 HA 0.05 0.15 0.98 -0.75 4.52 4.94 1bsfB1 MET 146 HB2 0.04 0.05 -0.23 -0.04 2.15 1.98 1bsfB1 MET 146 HB3 0.03 0.01 0.04 -0.04 2.03 2.07 1bsfB1 MET 146 HG2 0.10 0.01 -0.07 -0.04 2.63 2.63 1bsfB1 MET 146 HG3 0.12 0.02 -0.35 -0.04 2.56 2.32 1bsfB1 MET 146 HE3 -0.00 0.03 0.00 -0.04 2.10 2.09 1bsfB1 LEU 147 H 0.13 0.67 0.32 -0.55 8.37 8.94 1bsfB1 LEU 147 HA -0.04 0.14 0.80 -0.75 4.35 4.49 1bsfB1 LEU 147 HB2 0.12 0.01 0.30 -0.04 1.64 2.03 1bsfB1 LEU 147 HB3 -0.09 -0.11 0.08 -0.04 1.64 1.48 1bsfB1 LEU 147 HG -0.09 0.08 -0.08 -0.04 1.64 1.51 1bsfB1 LEU 147 HD13 -0.15 0.00 0.06 -0.04 0.93 0.80 1bsfB1 LEU 147 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.62 1bsfB1 TRP 148 H 0.45 0.07 0.06 -0.55 7.97 8.00 1bsfB1 TRP 148 HA -0.02 0.05 0.40 -0.75 4.62 4.29 1bsfB1 TRP 148 HB2 0.18 -0.04 0.12 -0.04 3.23 3.46 1bsfB1 TRP 148 HB3 0.13 0.02 0.17 -0.04 3.23 3.52 1bsfB1 TRP 148 HD1 0.00 -0.01 -0.09 -0.04 7.22 7.08 1bsfB1 TRP 148 HE1 -0.05 0.01 -0.06 -0.04 10.20 10.06 1bsfB1 TRP 148 HE3 -0.28 -0.03 0.00 -0.04 7.59 7.24 1bsfB1 TRP 148 HZ2 -0.08 0.01 -0.03 -0.04 7.44 7.30 1bsfB1 TRP 148 HZ3 -0.19 0.09 -0.03 -0.04 7.13 6.95 1bsfB1 TRP 148 HH2 -0.11 -0.00 -0.02 -0.04 7.19 7.02 1bsfB1 ASN 149 H -0.19 0.32 0.33 -0.55 8.53 8.44 1bsfB1 ASN 149 HA 0.00 0.21 0.70 -0.75 4.76 4.92 1bsfB1 ASN 149 HB2 -0.03 0.19 0.08 -0.04 2.88 3.09 1bsfB1 ASN 149 HB3 -0.07 -0.07 0.20 -0.04 2.79 2.81 1bsfB1 ASN 149 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1bsfB1 ASN 149 HD22 0.03 0.10 0.03 -0.04 7.74 7.86 1bsfB1 PRO 150 HA -0.11 0.06 0.38 -0.51 4.44 4.26 1bsfB1 PRO 150 HB2 0.03 0.05 0.01 -0.04 2.28 2.32 1bsfB1 PRO 150 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 1bsfB1 PRO 150 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 1bsfB1 PRO 150 HG3 0.08 0.08 0.08 -0.04 2.03 2.24 1bsfB1 PRO 150 HD2 0.04 0.08 0.30 -0.04 3.68 4.06 1bsfB1 PRO 150 HD3 0.15 0.36 0.22 -0.04 3.65 4.34 1bsfB1 ASP 151 H -0.03 0.08 -0.33 -0.55 8.40 7.57 1bsfB1 ASP 151 HA -0.02 0.16 0.59 -0.75 4.63 4.61 1bsfB1 ASP 151 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 1bsfB1 ASP 151 HB3 0.01 0.04 -0.02 -0.04 2.70 2.68 1bsfB1 GLU 152 H -0.05 0.19 -0.14 -0.55 8.60 8.05 1bsfB1 GLU 152 HA -0.05 0.24 0.98 -0.75 4.29 4.71 1bsfB1 GLU 152 HB2 0.08 0.14 0.11 -0.04 2.09 2.38 1bsfB1 GLU 152 HB3 0.13 -0.03 0.15 -0.04 1.99 2.20 1bsfB1 GLU 152 HG2 0.09 0.02 -0.33 -0.04 2.34 2.08 1bsfB1 GLU 152 HG3 0.07 -0.03 -0.03 -0.04 2.34 2.31 1bsfB1 LEU 153 H -0.16 0.27 -0.22 -0.55 8.37 7.71 1bsfB1 LEU 153 HA -0.30 0.06 0.44 -0.75 4.35 3.80 1bsfB1 LEU 153 HB2 -0.23 0.08 0.09 -0.04 1.64 1.54 1bsfB1 LEU 153 HB3 -0.28 0.01 -0.08 -0.04 1.64 1.25 1bsfB1 LEU 153 HG -0.69 0.18 -0.10 -0.04 1.64 0.98 1bsfB1 LEU 153 HD13 -0.59 -0.01 -0.07 -0.04 0.93 0.22 1bsfB1 LEU 153 HD23 -1.22 -0.02 0.00 -0.04 0.89 -0.38 1bsfB1 ASP 154 H -0.11 0.16 -0.19 -0.55 8.40 7.71 1bsfB1 ASP 154 HA -0.08 0.10 0.39 -0.75 4.63 4.28 1bsfB1 ASP 154 HB2 -0.08 0.02 0.01 -0.04 2.71 2.62 1bsfB1 ASP 154 HB3 -0.07 0.02 0.01 -0.04 2.70 2.63 1bsfB1 ALA 155 H -0.12 0.21 -0.82 -0.55 8.40 7.12 1bsfB1 ALA 155 HA -0.16 0.18 0.78 -0.75 4.34 4.39 1bsfB1 ALA 155 HB3 -0.38 0.00 0.09 -0.04 1.41 1.09 1bsfB1 MET 156 H -0.10 0.38 -0.16 -0.55 8.47 8.05 1bsfB1 MET 156 HA -0.00 -0.13 0.70 -0.75 4.52 4.34 1bsfB1 MET 156 HB2 -0.05 -0.05 -0.13 -0.04 2.15 1.88 1bsfB1 MET 156 HB3 0.01 -0.08 -0.10 -0.04 2.03 1.82 1bsfB1 MET 156 HG2 -0.05 0.18 -0.08 -0.04 2.63 2.64 1bsfB1 MET 156 HG3 -0.15 0.12 0.21 -0.04 2.56 2.71 1bsfB1 MET 156 HE3 -0.17 -0.03 0.01 -0.04 2.10 1.87 1bsfB1 ALA 157 H 0.08 0.71 0.27 -0.55 8.40 8.91 1bsfB1 ALA 157 HA 0.07 0.12 0.46 -0.75 4.34 4.24 1bsfB1 ALA 157 HB3 0.17 -0.02 0.07 -0.04 1.41 1.59 1bsfB1 LEU 158 H 0.04 0.08 -0.49 -0.55 8.37 7.46 1bsfB1 LEU 158 HA 0.01 0.05 0.33 -0.75 4.35 3.98 1bsfB1 LEU 158 HB2 -0.23 -0.01 -0.10 -0.04 1.64 1.25 1bsfB1 LEU 158 HB3 -0.24 0.17 0.17 -0.04 1.64 1.70 1bsfB1 LEU 158 HG -0.05 0.02 -0.43 -0.04 1.64 1.13 1bsfB1 LEU 158 HD13 0.27 -0.03 -0.09 -0.04 0.93 1.05 1bsfB1 LEU 158 HD23 -1.41 -0.01 -0.07 -0.04 0.89 -0.64 1bsfB1 THR 159 H -0.00 0.15 0.07 -0.55 8.28 7.94 1bsfB1 THR 159 HA -0.12 0.13 0.57 -0.75 4.39 4.22 1bsfB1 THR 159 HB 0.17 0.03 -0.03 -0.04 4.32 4.44 1bsfB1 THR 159 HG23 -0.29 0.02 0.01 -0.04 1.22 0.91 1bsfB1 PRO 160 HA 0.23 0.01 0.36 -0.51 4.44 4.53 1bsfB1 PRO 160 HB2 -0.05 0.04 -0.21 -0.04 2.28 2.03 1bsfB1 PRO 160 HB3 -0.96 -0.01 0.07 -0.04 2.02 1.08 1bsfB1 PRO 160 HG2 0.15 -0.00 -0.01 -0.04 2.03 2.13 1bsfB1 PRO 160 HG3 -0.22 0.03 0.02 -0.04 2.03 1.82 1bsfB1 PRO 160 HD2 -0.20 0.08 0.22 -0.04 3.68 3.74 1bsfB1 PRO 160 HD3 -0.17 0.27 0.31 -0.04 3.65 4.01 1bsfB1 CYS 161 H 0.29 0.08 0.10 -0.55 8.50 8.42 1bsfB1 CYS 161 HA 0.12 0.09 0.76 -0.75 4.58 4.80 1bsfB1 CYS 161 HB2 0.23 -0.05 0.23 -0.04 2.97 3.34 1bsfB1 CYS 161 HB3 0.17 0.07 0.10 -0.04 2.97 3.28 1bsfB1 VAL 162 H 0.25 0.10 0.13 -0.55 8.24 8.17 1bsfB1 VAL 162 HA -0.01 0.34 0.76 -0.75 4.13 4.46 1bsfB1 VAL 162 HB 0.10 -0.03 0.21 -0.04 2.12 2.36 1bsfB1 VAL 162 HG13 -0.87 0.02 -0.05 -0.04 0.97 0.04 1bsfB1 VAL 162 HG23 0.10 -0.02 -0.00 -0.04 0.95 0.99 1bsfB1 TYR 163 H 0.41 0.43 0.28 -0.55 8.29 8.85 1bsfB1 TYR 163 HA 0.03 0.14 0.81 -0.75 4.56 4.79 1bsfB1 TYR 163 HB2 0.16 -0.29 0.12 -0.04 3.06 3.01 1bsfB1 TYR 163 HB3 0.15 0.06 -0.16 -0.04 2.98 3.00 1bsfB1 TYR 163 HD2 0.04 0.10 0.18 -0.04 7.15 7.43 1bsfB1 TYR 163 HE2 -0.20 -0.03 -0.17 -0.04 6.85 6.42 1bsfB1 GLU 164 H -0.46 0.24 0.22 -0.55 8.60 8.05 1bsfB1 GLU 164 HA -0.03 0.26 0.81 -0.75 4.29 4.57 1bsfB1 GLU 164 HB2 -0.17 0.12 0.21 -0.04 2.09 2.21 1bsfB1 GLU 164 HB3 -0.24 -0.05 0.07 -0.04 1.99 1.73 1bsfB1 GLU 164 HG2 -1.14 -0.04 -0.05 -0.04 2.34 1.06 1bsfB1 GLU 164 HG3 -0.84 -0.08 0.05 -0.04 2.34 1.44 1bsfB1 THR 165 H 0.01 0.52 0.37 -0.55 8.28 8.63 1bsfB1 THR 165 HA -0.19 0.21 0.77 -0.75 4.39 4.42 1bsfB1 THR 165 HB -0.37 0.11 0.11 -0.04 4.32 4.13 1bsfB1 THR 165 HG23 0.23 -0.02 -0.30 -0.04 1.22 1.09 1bsfB1 GLN 166 H -0.31 0.53 0.29 -0.55 8.47 8.43 1bsfB1 GLN 166 HA -0.04 0.40 0.94 -0.75 4.36 4.91 1bsfB1 GLN 166 HB2 -0.12 -0.12 -0.05 -0.04 2.15 1.82 1bsfB1 GLN 166 HB3 -0.31 -0.00 -0.01 -0.04 2.02 1.66 1bsfB1 GLN 166 HG2 -0.08 0.18 -0.00 -0.04 2.40 2.45 1bsfB1 GLN 166 HG3 -0.06 -0.07 -0.09 -0.04 2.39 2.13 1bsfB1 GLN 166 HE21 0.08 -0.03 -0.10 -0.04 6.97 6.88 1bsfB1 GLN 166 HE22 -0.13 0.06 -0.19 -0.04 7.69 7.39 1bsfB1 TRP 167 H 0.25 0.45 0.24 -0.55 7.97 8.36 1bsfB1 TRP 167 HA -0.13 0.37 1.11 -0.75 4.62 5.22 1bsfB1 TRP 167 HB2 -0.19 -0.02 0.03 -0.04 3.23 3.01 1bsfB1 TRP 167 HB3 -0.15 0.05 0.09 -0.04 3.23 3.17 1bsfB1 TRP 167 HD1 -0.01 0.16 -0.14 -0.04 7.22 7.19 1bsfB1 TRP 167 HE1 0.05 -0.07 -0.16 -0.04 10.20 9.97 1bsfB1 TRP 167 HE3 -0.10 0.08 -0.14 -0.04 7.59 7.39 1bsfB1 TRP 167 HZ2 -0.38 -0.06 -0.13 -0.04 7.44 6.83 1bsfB1 TRP 167 HZ3 -0.13 0.04 -0.07 -0.04 7.13 6.94 1bsfB1 TRP 167 HH2 -0.28 -0.01 -0.29 -0.04 7.19 6.57 1bsfB1 TYR 168 H 0.27 0.47 0.40 -0.55 8.29 8.88 1bsfB1 TYR 168 HA 0.19 0.23 0.79 -0.75 4.56 5.02 1bsfB1 TYR 168 HB2 0.12 -0.11 0.05 -0.04 3.06 3.08 1bsfB1 TYR 168 HB3 0.06 0.02 0.01 -0.04 2.98 3.02 1bsfB1 TYR 168 HD2 0.06 0.01 -0.11 -0.04 7.15 7.07 1bsfB1 TYR 168 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.64 1bsfB1 VAL 169 H 0.15 0.35 0.09 -0.55 8.24 8.28 1bsfB1 VAL 169 HA -0.08 0.38 1.03 -0.75 4.13 4.70 1bsfB1 VAL 169 HB -0.06 0.06 0.17 -0.04 2.12 2.24 1bsfB1 VAL 169 HG13 -0.35 -0.02 -0.11 -0.04 0.97 0.45 1bsfB1 VAL 169 HG23 -0.43 0.03 -0.03 -0.04 0.95 0.49 1bsfB1 LYS 170 H 0.19 0.53 0.01 -0.55 8.42 8.59 1bsfB1 LYS 170 HA 0.07 0.11 0.98 -0.75 4.32 4.73 1bsfB1 LYS 170 HB2 0.10 -0.00 0.04 -0.04 1.87 1.97 1bsfB1 LYS 170 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1bsfB1 LYS 170 HG2 0.05 0.15 -0.33 -0.04 1.46 1.29 1bsfB1 LYS 170 HG3 0.09 -0.06 -0.30 -0.04 1.46 1.15 1bsfB1 LYS 170 HD2 -0.21 -0.03 -0.07 -0.04 1.69 1.34 1bsfB1 LYS 170 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 1bsfB1 LYS 170 HE2 0.04 0.07 -0.06 -0.04 2.99 2.99 1bsfB1 LYS 170 HE3 -0.17 -0.01 -0.06 -0.04 2.99 2.71 1bsfB1 HIS 171 H 0.26 0.17 0.09 -0.55 8.41 8.39 1bsfB1 HIS 171 HA 0.07 0.02 0.36 -0.75 4.63 4.33 1bsfB1 HIS 171 HB2 0.09 0.20 -0.13 -0.04 3.26 3.39 1bsfB1 HIS 171 HB3 0.06 0.02 0.18 -0.04 3.20 3.42 1bsfB1 HIS 171 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 1bsfB1 HIS 171 HE1 0.03 0.00 0.01 -0.04 7.75 7.75 1bsfB1 GLY 172 H 0.22 0.10 -0.02 -0.55 8.43 8.18 1bsfB1 GLY 172 HA2 0.36 0.08 0.29 -0.51 4.01 4.23 1bsfB1 GLY 172 HA3 0.14 0.03 0.34 -0.51 4.01 4.01 1bsfB1 LYS 173 H 0.15 -0.00 -1.30 -0.55 8.42 6.72 1bsfB1 LYS 173 HA 0.04 0.34 0.83 -0.75 4.32 4.78 1bsfB1 LYS 173 HB2 0.09 0.19 -0.04 -0.04 1.87 2.08 1bsfB1 LYS 173 HB3 -0.10 -0.14 -0.15 -0.04 1.79 1.35 1bsfB1 LYS 173 HG2 -0.27 -0.17 -0.39 -0.04 1.46 0.60 1bsfB1 LYS 173 HG3 -0.05 0.02 -0.68 -0.04 1.46 0.71 1bsfB1 LYS 173 HD2 0.06 -0.10 -0.04 -0.04 1.69 1.57 1bsfB1 LYS 173 HD3 0.01 0.10 -0.04 -0.04 1.68 1.71 1bsfB1 LYS 173 HE2 0.04 -0.06 -0.11 -0.04 2.99 2.83 1bsfB1 LYS 173 HE3 0.09 0.21 -0.14 -0.04 2.99 3.11 1bsfB1 LEU 174 H -0.07 0.63 0.18 -0.55 8.37 8.56 1bsfB1 LEU 174 HA -0.02 0.32 1.02 -0.75 4.35 4.92 1bsfB1 LEU 174 HB2 -0.04 0.03 -0.09 -0.04 1.64 1.50 1bsfB1 LEU 174 HB3 0.04 0.01 0.13 -0.04 1.64 1.78 1bsfB1 LEU 174 HG 0.23 -0.05 -0.13 -0.04 1.64 1.66 1bsfB1 LEU 174 HD13 0.52 -0.02 -0.25 -0.04 0.93 1.14 1bsfB1 LEU 174 HD23 -0.13 0.00 -0.14 -0.04 0.89 0.59 1bsfB1 HIS 175 H 0.28 0.69 0.39 -0.55 8.41 9.22 1bsfB1 HIS 175 HA 0.11 0.21 0.93 -0.75 4.63 5.13 1bsfB1 HIS 175 HB2 0.30 -0.04 0.10 -0.04 3.26 3.58 1bsfB1 HIS 175 HB3 0.12 0.06 0.04 -0.04 3.20 3.38 1bsfB1 HIS 175 HD2 0.08 0.05 -0.18 -0.04 6.97 6.87 1bsfB1 HIS 175 HE1 0.02 0.06 0.01 -0.04 7.75 7.79 1bsfB1 LEU 176 H 0.12 0.51 0.26 -0.55 8.37 8.72 1bsfB1 LEU 176 HA -0.43 0.22 1.08 -0.75 4.35 4.46 1bsfB1 LEU 176 HB2 -0.60 0.02 -0.10 -0.04 1.64 0.92 1bsfB1 LEU 176 HB3 -0.06 -0.02 0.15 -0.04 1.64 1.67 1bsfB1 LEU 176 HG -0.11 -0.06 -0.26 -0.04 1.64 1.16 1bsfB1 LEU 176 HD13 -1.32 0.01 -0.07 -0.04 0.93 -0.48 1bsfB1 LEU 176 HD23 -0.78 -0.01 -0.05 -0.04 0.89 0.00 1bsfB1 GLU 177 H -0.29 0.62 0.35 -0.55 8.60 8.73 1bsfB1 GLU 177 HA -0.08 0.20 0.98 -0.75 4.29 4.63 1bsfB1 GLU 177 HB2 0.09 0.15 0.12 -0.04 2.09 2.40 1bsfB1 GLU 177 HB3 -0.07 -0.08 -0.02 -0.04 1.99 1.77 1bsfB1 GLU 177 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 1bsfB1 GLU 177 HG3 0.04 -0.02 -0.07 -0.04 2.34 2.25 1bsfB1 VAL 178 H -0.20 0.50 0.40 -0.55 8.24 8.40 1bsfB1 VAL 178 HA -0.28 0.25 1.10 -0.75 4.13 4.45 1bsfB1 VAL 178 HB -0.38 -0.08 0.10 -0.04 2.12 1.72 1bsfB1 VAL 178 HG13 -0.58 0.02 0.00 -0.04 0.97 0.37 1bsfB1 VAL 178 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 1bsfB1 ARG 179 H -0.39 0.39 0.26 -0.55 8.46 8.17 1bsfB1 ARG 179 HA -0.37 0.31 1.03 -0.75 4.34 4.56 1bsfB1 ARG 179 HB2 -0.22 0.04 -0.21 -0.04 1.90 1.47 1bsfB1 ARG 179 HB3 -0.38 -0.07 -0.01 -0.04 1.80 1.30 1bsfB1 ARG 179 HG2 0.01 -0.07 -0.29 -0.04 1.67 1.28 1bsfB1 ARG 179 HG3 -0.09 0.10 -0.08 -0.04 1.67 1.56 1bsfB1 ARG 179 HD2 -0.09 0.00 -0.11 -0.04 3.22 2.98 1bsfB1 ARG 179 HD3 -0.09 -0.01 -0.12 -0.04 3.22 2.96 1bsfB1 ALA 180 H -0.17 0.92 0.40 -0.55 8.40 9.01 1bsfB1 ALA 180 HA 0.11 0.33 0.87 -0.75 4.34 4.89 1bsfB1 ALA 180 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1bsfB1 ARG 181 H 0.06 0.45 0.35 -0.55 8.46 8.77 1bsfB1 ARG 181 HA -0.05 0.09 0.63 -0.75 4.34 4.25 1bsfB1 ARG 181 HB2 -0.23 -0.02 0.12 -0.04 1.90 1.73 1bsfB1 ARG 181 HB3 -0.55 0.02 0.15 -0.04 1.80 1.38 1bsfB1 ARG 181 HG2 -0.47 0.08 0.23 -0.04 1.67 1.46 1bsfB1 ARG 181 HG3 -0.05 -0.16 0.32 -0.04 1.67 1.73 1bsfB1 ARG 181 HD2 -0.09 -0.08 -0.03 -0.04 3.22 2.98 1bsfB1 ARG 181 HD3 -0.13 -0.02 0.02 -0.04 3.22 3.04 1bsfB1 SER 182 H 0.06 0.20 0.02 -0.55 8.46 8.19 1bsfB1 SER 182 HA 0.06 0.27 0.71 -0.75 4.49 4.78 1bsfB1 SER 182 HB2 0.07 0.07 -0.19 -0.04 3.95 3.86 1bsfB1 SER 182 HB3 0.10 -0.05 -0.06 -0.04 3.93 3.88 1bsfB1 ASN 183 H -0.06 0.33 0.15 -0.55 8.53 8.39 1bsfB1 ASN 183 HA 0.08 -0.03 0.42 -0.75 4.76 4.48 1bsfB1 ASN 183 HB2 0.13 0.04 -0.55 -0.04 2.88 2.46 1bsfB1 ASN 183 HB3 0.12 -0.04 -0.14 -0.04 2.79 2.68 1bsfB1 ASN 183 HD21 0.44 -0.00 -0.08 -0.04 7.03 7.35 1bsfB1 ASN 183 HD22 0.37 0.02 -0.14 -0.04 7.74 7.94 1bsfB1 ASP 184 H 0.05 0.15 0.15 -0.55 8.40 8.21 1bsfB1 ASP 184 HA -0.11 0.38 0.83 -0.75 4.63 4.97 1bsfB1 ASP 184 HB2 0.12 0.15 0.14 -0.04 2.71 3.08 1bsfB1 ASP 184 HB3 0.07 -0.26 0.29 -0.04 2.70 2.77 1bsfB1 MET 185 H 0.03 0.61 0.34 -0.55 8.47 8.90 1bsfB1 MET 185 HA 0.17 0.02 0.45 -0.75 4.52 4.42 1bsfB1 MET 185 HB2 0.02 0.02 0.00 -0.04 2.15 2.15 1bsfB1 MET 185 HB3 -0.07 0.05 0.03 -0.04 2.03 2.01 1bsfB1 MET 185 HG2 0.01 0.05 0.03 -0.04 2.63 2.67 1bsfB1 MET 185 HG3 -0.05 0.08 -0.10 -0.04 2.56 2.45 1bsfB1 MET 185 HE3 0.05 0.02 -0.09 -0.04 2.10 2.04 1bsfB1 ALA 186 H 0.08 -0.01 -0.20 -0.55 8.40 7.73 1bsfB1 ALA 186 HA -0.08 0.26 0.68 -0.75 4.34 4.45 1bsfB1 ALA 186 HB3 -0.22 0.01 0.06 -0.04 1.41 1.22 1bsfB1 LEU 187 H 0.01 -0.16 -0.05 -0.55 8.37 7.62 1bsfB1 LEU 187 HA -0.06 0.29 0.87 -0.75 4.35 4.69 1bsfB1 LEU 187 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.51 1bsfB1 LEU 187 HB3 -0.05 0.05 0.11 -0.04 1.64 1.71 1bsfB1 LEU 187 HG -0.30 -0.07 -0.59 -0.04 1.64 0.64 1bsfB1 LEU 187 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1bsfB1 LEU 187 HD23 -0.08 0.05 -0.01 -0.04 0.89 0.80 1bsfB1 GLY 188 H 0.07 0.14 0.21 -0.55 8.43 8.30 1bsfB1 GLY 188 HA2 0.10 0.24 0.95 -0.51 4.01 4.79 1bsfB1 GLY 188 HA3 0.11 -0.08 0.41 -0.51 4.01 3.94 1bsfB1 ASN 189 H 0.15 0.74 0.21 -0.55 8.53 9.10 1bsfB1 ASN 189 HA 0.19 0.02 0.26 -0.75 4.76 4.48 1bsfB1 ASN 189 HB2 0.19 -0.04 -0.13 -0.04 2.88 2.86 1bsfB1 ASN 189 HB3 0.29 0.10 0.11 -0.04 2.79 3.25 1bsfB1 ASN 189 HD21 0.75 0.01 -0.21 -0.04 7.03 7.54 1bsfB1 ASN 189 HD22 0.73 0.07 -0.15 -0.04 7.74 8.35 1bsfB1 PRO 190 HA -0.31 0.06 0.34 -0.51 4.44 4.02 1bsfB1 PRO 190 HB2 0.03 0.02 -0.13 -0.04 2.28 2.15 1bsfB1 PRO 190 HB3 0.22 0.01 0.02 -0.04 2.02 2.22 1bsfB1 PRO 190 HG2 0.09 0.05 -0.18 -0.04 2.03 1.95 1bsfB1 PRO 190 HG3 0.02 0.14 -0.07 -0.04 2.03 2.08 1bsfB1 PRO 190 HD2 0.17 -0.03 -0.27 -0.04 3.68 3.51 1bsfB1 PRO 190 HD3 0.36 0.23 0.05 -0.04 3.65 4.25 1bsfB1 PHE 191 H 0.25 0.16 -0.57 -0.55 8.34 7.62 1bsfB1 PHE 191 HA 0.07 -0.02 0.37 -0.75 4.62 4.28 1bsfB1 PHE 191 HB2 0.07 -0.03 0.01 -0.04 3.15 3.15 1bsfB1 PHE 191 HB3 0.10 0.17 0.08 -0.04 3.06 3.37 1bsfB1 PHE 191 HD2 0.13 -0.09 -0.08 -0.04 7.28 7.19 1bsfB1 PHE 191 HE2 0.15 -0.01 -0.11 -0.04 7.38 7.37 1bsfB1 PHE 191 HZ 0.15 0.11 -0.20 -0.04 7.32 7.33 1bsfB1 ASN 192 H 0.34 0.47 0.01 -0.55 8.53 8.80 1bsfB1 ASN 192 HA 0.31 0.02 0.35 -0.75 4.76 4.68 1bsfB1 ASN 192 HB2 0.33 0.02 0.16 -0.04 2.88 3.35 1bsfB1 ASN 192 HB3 0.53 -0.02 0.01 -0.04 2.79 3.27 1bsfB1 ASN 192 HD21 0.27 -0.09 -0.01 -0.04 7.03 7.16 1bsfB1 ASN 192 HD22 0.34 -0.03 -0.08 -0.04 7.74 7.93 1bsfB1 VAL 193 H -0.14 0.52 -0.05 -0.55 8.24 8.03 1bsfB1 VAL 193 HA -0.18 0.00 0.21 -0.75 4.13 3.41 1bsfB1 VAL 193 HB -0.55 -0.04 0.07 -0.04 2.12 1.56 1bsfB1 VAL 193 HG13 -0.26 0.02 -0.19 -0.04 0.97 0.49 1bsfB1 VAL 193 HG23 -0.82 0.07 -0.06 -0.04 0.95 0.10 1bsfB1 PHE 194 H -0.17 0.27 -0.03 -0.55 8.34 7.85 1bsfB1 PHE 194 HA -0.28 0.04 0.42 -0.75 4.62 4.04 1bsfB1 PHE 194 HB2 -0.32 0.45 0.26 -0.04 3.15 3.51 1bsfB1 PHE 194 HB3 -0.26 0.09 0.17 -0.04 3.06 3.01 1bsfB1 PHE 194 HD2 -0.22 0.05 -0.17 -0.04 7.28 6.91 1bsfB1 PHE 194 HE2 -0.09 0.00 -0.05 -0.04 7.38 7.19 1bsfB1 PHE 194 HZ 0.16 0.01 -0.04 -0.04 7.32 7.41 1bsfB1 GLN 195 H -0.00 0.41 -0.50 -0.55 8.47 7.83 1bsfB1 GLN 195 HA -0.50 -0.05 0.38 -0.75 4.36 3.43 1bsfB1 GLN 195 HB2 -0.35 -0.15 0.02 -0.04 2.15 1.63 1bsfB1 GLN 195 HB3 -0.10 0.36 0.29 -0.04 2.02 2.53 1bsfB1 GLN 195 HG2 -0.12 0.04 -0.31 -0.04 2.40 1.97 1bsfB1 GLN 195 HG3 -0.25 -0.07 -0.12 -0.04 2.39 1.91 1bsfB1 GLN 195 HE21 0.33 -0.09 -0.06 -0.04 6.97 7.12 1bsfB1 GLN 195 HE22 -0.20 0.16 0.02 -0.04 7.69 7.62 1bsfB1 TYR 196 H 0.19 0.69 0.06 -0.55 8.29 8.68 1bsfB1 TYR 196 HA -0.17 0.01 0.54 -0.75 4.56 4.19 1bsfB1 TYR 196 HB2 0.27 0.08 0.04 -0.04 3.06 3.41 1bsfB1 TYR 196 HB3 0.09 0.01 0.01 -0.04 2.98 3.04 1bsfB1 TYR 196 HD2 0.08 0.04 -0.02 -0.04 7.15 7.21 1bsfB1 TYR 196 HE2 0.58 -0.03 -0.05 -0.04 6.85 7.31 1bsfB1 ASN 197 H -0.35 0.36 -0.57 -0.55 8.53 7.42 1bsfB1 ASN 197 HA -0.94 0.09 0.54 -0.75 4.76 3.70 1bsfB1 ASN 197 HB2 -0.89 0.00 -0.02 -0.04 2.88 1.93 1bsfB1 ASN 197 HB3 -0.53 0.17 0.11 -0.04 2.79 2.49 1bsfB1 ASN 197 HD21 -0.28 0.04 0.02 -0.04 7.03 6.77 1bsfB1 ASN 197 HD22 -1.82 -0.01 0.01 -0.04 7.74 5.88 1bsfB1 VAL 198 H -0.58 0.36 -0.17 -0.55 8.24 7.31 1bsfB1 VAL 198 HA -0.48 0.05 0.45 -0.75 4.13 3.39 1bsfB1 VAL 198 HB -0.60 0.25 0.26 -0.04 2.12 1.99 1bsfB1 VAL 198 HG13 -0.74 -0.02 -0.12 -0.04 0.97 0.04 1bsfB1 VAL 198 HG23 -1.02 0.07 0.04 -0.04 0.95 0.00 1bsfB1 LEU 199 H -0.44 0.38 -0.06 -0.55 8.37 7.69 1bsfB1 LEU 199 HA -0.30 -0.00 0.26 -0.75 4.35 3.54 1bsfB1 LEU 199 HB2 -0.60 -0.02 0.08 -0.04 1.64 1.06 1bsfB1 LEU 199 HB3 -0.40 0.16 0.01 -0.04 1.64 1.37 1bsfB1 LEU 199 HG -0.16 0.03 -0.27 -0.04 1.64 1.19 1bsfB1 LEU 199 HD13 -0.47 -0.01 -0.03 -0.04 0.93 0.37 1bsfB1 LEU 199 HD23 -1.39 0.00 -0.07 -0.04 0.89 -0.61 1bsfB1 GLN 200 H -0.25 0.17 -0.78 -0.55 8.47 7.06 1bsfB1 GLN 200 HA 0.31 0.01 0.36 -0.75 4.36 4.29 1bsfB1 GLN 200 HB2 -0.22 -0.00 0.06 -0.04 2.15 1.94 1bsfB1 GLN 200 HB3 -0.30 0.15 0.13 -0.04 2.02 1.96 1bsfB1 GLN 200 HG2 -0.07 0.03 -0.32 -0.04 2.40 2.00 1bsfB1 GLN 200 HG3 0.10 -0.04 -0.11 -0.04 2.39 2.29 1bsfB1 GLN 200 HE21 0.06 0.09 -0.13 -0.04 6.97 6.95 1bsfB1 GLN 200 HE22 0.04 0.08 -0.03 -0.04 7.69 7.73 1bsfB1 ARG 201 H -0.20 0.50 -0.02 -0.55 8.46 8.18 1bsfB1 ARG 201 HA -0.07 0.04 0.42 -0.75 4.34 3.97 1bsfB1 ARG 201 HB2 -0.20 0.09 0.19 -0.04 1.90 1.94 1bsfB1 ARG 201 HB3 -0.11 -0.04 -0.03 -0.04 1.80 1.58 1bsfB1 ARG 201 HG2 -0.10 -0.01 0.02 -0.04 1.67 1.54 1bsfB1 ARG 201 HG3 -0.13 -0.01 0.06 -0.04 1.67 1.55 1bsfB1 ARG 201 HD2 -0.28 0.25 0.01 -0.04 3.22 3.15 1bsfB1 ARG 201 HD3 -0.18 -0.09 -0.05 -0.04 3.22 2.86 1bsfB1 MET 202 H -0.19 0.48 -0.38 -0.55 8.47 7.84 1bsfB1 MET 202 HA -0.23 0.05 0.35 -0.75 4.52 3.93 1bsfB1 MET 202 HB2 -0.21 0.13 0.06 -0.04 2.15 2.09 1bsfB1 MET 202 HB3 -0.31 -0.03 -0.11 -0.04 2.03 1.53 1bsfB1 MET 202 HG2 -1.11 -0.03 -0.08 -0.04 2.63 1.37 1bsfB1 MET 202 HG3 -0.38 0.03 -0.13 -0.04 2.56 2.04 1bsfB1 MET 202 HE3 -0.51 -0.01 -0.08 -0.04 2.10 1.46 1bsfB1 ILE 203 H -0.04 0.51 -0.02 -0.55 8.25 8.16 1bsfB1 ILE 203 HA 0.01 -0.01 0.42 -0.75 4.18 3.85 1bsfB1 ILE 203 HB -0.35 0.07 -0.09 -0.04 1.89 1.49 1bsfB1 ILE 203 HG12 -0.06 -0.06 0.13 -0.04 1.49 1.45 1bsfB1 ILE 203 HG13 -0.09 0.08 0.06 -0.04 1.21 1.22 1bsfB1 ILE 203 HG23 -0.46 -0.02 -0.03 -0.04 0.93 0.38 1bsfB1 ILE 203 HD13 -0.66 -0.04 -0.07 -0.04 0.88 0.07 1bsfB1 ALA 204 H 0.00 0.50 -0.34 -0.55 8.40 8.01 1bsfB1 ALA 204 HA 0.05 0.00 0.30 -0.75 4.34 3.95 1bsfB1 ALA 204 HB3 0.03 0.08 0.07 -0.04 1.41 1.55 1bsfB1 GLN 205 H 0.02 0.48 -0.16 -0.55 8.47 8.27 1bsfB1 GLN 205 HA 0.01 0.01 0.39 -0.75 4.36 4.02 1bsfB1 GLN 205 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 1bsfB1 GLN 205 HB3 0.08 0.10 0.15 -0.04 2.02 2.31 1bsfB1 GLN 205 HG2 0.14 -0.02 -0.28 -0.04 2.40 2.20 1bsfB1 GLN 205 HG3 0.02 0.01 -0.11 -0.04 2.39 2.26 1bsfB1 GLN 205 HE21 0.05 0.13 -0.18 -0.04 6.97 6.94 1bsfB1 GLN 205 HE22 0.48 -0.09 -0.10 -0.04 7.69 7.94 1bsfB1 VAL 206 H 0.09 0.36 -0.25 -0.55 8.24 7.89 1bsfB1 VAL 206 HA 0.02 0.12 0.41 -0.75 4.13 3.93 1bsfB1 VAL 206 HB 0.06 -0.06 -0.20 -0.04 2.12 1.88 1bsfB1 VAL 206 HG13 0.30 0.11 -0.12 -0.04 0.97 1.22 1bsfB1 VAL 206 HG23 0.03 0.00 -0.16 -0.04 0.95 0.79 1bsfB1 THR 207 H 0.02 0.63 -0.14 -0.55 8.28 8.23 1bsfB1 THR 207 HA -0.01 0.03 0.52 -0.75 4.39 4.18 1bsfB1 THR 207 HB 0.29 -0.03 -0.10 -0.04 4.32 4.44 1bsfB1 THR 207 HG23 -0.09 -0.05 -0.05 -0.04 1.22 0.99 1bsfB1 GLY 208 H -0.00 0.22 -0.48 -0.55 8.43 7.62 1bsfB1 GLY 208 HA2 -0.06 0.03 0.29 -0.51 4.01 3.75 1bsfB1 GLY 208 HA3 -0.15 -0.01 0.41 -0.51 4.01 3.75 1bsfB1 TYR 209 H 0.08 0.55 0.10 -0.55 8.29 8.46 1bsfB1 TYR 209 HA -0.01 0.09 0.75 -0.75 4.56 4.63 1bsfB1 TYR 209 HB2 -0.03 -0.06 -0.12 -0.04 3.06 2.81 1bsfB1 TYR 209 HB3 -0.01 0.03 -0.31 -0.04 2.98 2.66 1bsfB1 TYR 209 HD2 -0.03 -0.11 -0.31 -0.04 7.15 6.66 1bsfB1 TYR 209 HE2 -0.03 -0.08 -0.07 -0.04 6.85 6.62 1bsfB1 GLU 210 H 0.12 0.48 0.28 -0.55 8.60 8.94 1bsfB1 GLU 210 HA 0.03 -0.01 0.44 -0.75 4.29 4.00 1bsfB1 GLU 210 HB2 0.06 0.23 0.16 -0.04 2.09 2.50 1bsfB1 GLU 210 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 1bsfB1 GLU 210 HG2 0.02 -0.03 0.08 -0.04 2.34 2.37 1bsfB1 GLU 210 HG3 0.03 -0.01 0.06 -0.04 2.34 2.37 1bsfB1 LEU 211 H 0.01 0.08 0.21 -0.55 8.37 8.12 1bsfB1 LEU 211 HA -0.01 0.10 0.71 -0.75 4.35 4.39 1bsfB1 LEU 211 HB2 -0.00 0.08 0.06 -0.04 1.64 1.74 1bsfB1 LEU 211 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.66 1bsfB1 LEU 211 HG -0.00 -0.10 0.21 -0.04 1.64 1.71 1bsfB1 LEU 211 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 1bsfB1 LEU 211 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 1bsfB1 GLY 212 H -0.13 0.88 0.35 -0.55 8.43 8.98 1bsfB1 GLY 212 HA2 -0.28 0.13 0.65 -0.51 4.01 4.01 1bsfB1 GLY 212 HA3 -1.08 -0.09 0.05 -0.51 4.01 2.37 1bsfB1 GLU 213 H 0.55 0.03 0.10 -0.55 8.60 8.72 1bsfB1 GLU 213 HA 0.16 0.19 0.51 -0.75 4.29 4.39 1bsfB1 GLU 213 HB2 0.27 -0.03 0.10 -0.04 2.09 2.39 1bsfB1 GLU 213 HB3 0.16 -0.04 -0.12 -0.04 1.99 1.95 1bsfB1 GLU 213 HG2 0.10 0.11 -0.16 -0.04 2.34 2.35 1bsfB1 GLU 213 HG3 0.09 -0.01 -0.06 -0.04 2.34 2.32 1bsfB1 TYR 214 H 0.27 0.83 0.42 -0.55 8.29 9.27 1bsfB1 TYR 214 HA 0.05 0.24 1.05 -0.75 4.56 5.15 1bsfB1 TYR 214 HB2 0.05 0.07 0.06 -0.04 3.06 3.20 1bsfB1 TYR 214 HB3 0.20 -0.09 0.22 -0.04 2.98 3.26 1bsfB1 TYR 214 HD2 -0.04 0.05 0.02 -0.04 7.15 7.14 1bsfB1 TYR 214 HE2 -0.07 -0.04 -0.23 -0.04 6.85 6.47 1bsfB1 ILE 215 H -0.07 0.82 0.38 -0.55 8.25 8.82 1bsfB1 ILE 215 HA -0.11 0.19 1.10 -0.75 4.18 4.60 1bsfB1 ILE 215 HB -0.05 -0.04 0.13 -0.04 1.89 1.90 1bsfB1 ILE 215 HG12 -0.03 -0.01 -0.16 -0.04 1.49 1.25 1bsfB1 ILE 215 HG13 0.02 -0.11 -0.64 -0.04 1.21 0.44 1bsfB1 ILE 215 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1bsfB1 ILE 215 HD13 0.02 0.02 -0.18 -0.04 0.88 0.69 1bsfB1 PHE 216 H 0.02 0.85 0.36 -0.55 8.34 9.01 1bsfB1 PHE 216 HA -0.17 0.12 1.02 -0.75 4.62 4.84 1bsfB1 PHE 216 HB2 -0.30 0.02 -0.11 -0.04 3.15 2.72 1bsfB1 PHE 216 HB3 0.02 -0.05 0.14 -0.04 3.06 3.14 1bsfB1 PHE 216 HD2 0.08 0.02 -0.30 -0.04 7.28 7.05 1bsfB1 PHE 216 HE2 0.10 -0.02 -0.24 -0.04 7.38 7.18 1bsfB1 PHE 216 HZ 0.10 -0.08 -0.11 -0.04 7.32 7.20 1bsfB1 ASN 217 H -0.36 0.85 0.35 -0.55 8.53 8.83 1bsfB1 ASN 217 HA 0.03 0.19 1.17 -0.75 4.76 5.39 1bsfB1 ASN 217 HB2 -0.15 -0.02 0.22 -0.04 2.88 2.89 1bsfB1 ASN 217 HB3 -0.06 0.04 0.02 -0.04 2.79 2.75 1bsfB1 ASN 217 HD21 -0.07 -0.02 -0.14 -0.04 7.03 6.77 1bsfB1 ASN 217 HD22 -0.11 -0.01 -0.13 -0.04 7.74 7.44 1bsfB1 ILE 218 H 0.06 0.60 0.33 -0.55 8.25 8.69 1bsfB1 ILE 218 HA 0.05 0.10 0.86 -0.75 4.18 4.43 1bsfB1 ILE 218 HB 0.10 0.02 -0.05 -0.04 1.89 1.93 1bsfB1 ILE 218 HG12 0.37 -0.05 -0.21 -0.04 1.49 1.56 1bsfB1 ILE 218 HG13 0.41 -0.06 -0.48 -0.04 1.21 1.03 1bsfB1 ILE 218 HG23 0.09 -0.02 -0.48 -0.04 0.93 0.48 1bsfB1 ILE 218 HD13 0.20 -0.00 -0.20 -0.04 0.88 0.84 1bsfB1 GLY 219 H 0.03 0.35 -0.04 -0.55 8.43 8.23 1bsfB1 GLY 219 HA2 0.00 0.08 0.80 -0.51 4.01 4.38 1bsfB1 GLY 219 HA3 -0.00 0.09 0.44 -0.51 4.01 4.02 1bsfB1 ASP 220 H 0.03 0.46 0.12 -0.55 8.40 8.47 1bsfB1 ASP 220 HA 0.06 0.21 0.72 -0.75 4.63 4.87 1bsfB1 ASP 220 HB2 0.05 0.06 0.19 -0.04 2.71 2.97 1bsfB1 ASP 220 HB3 0.13 -0.13 0.26 -0.04 2.70 2.92 1bsfB1 CYS 221 H 0.07 0.70 0.33 -0.55 8.50 9.05 1bsfB1 CYS 221 HA -0.02 0.19 0.93 -0.75 4.58 4.92 1bsfB1 CYS 221 HB2 0.03 -0.02 -0.01 -0.04 2.97 2.93 1bsfB1 CYS 221 HB3 0.03 -0.05 -0.00 -0.04 2.97 2.90 1bsfB1 HIS 222 H -0.23 0.39 0.36 -0.55 8.41 8.39 1bsfB1 HIS 222 HA 0.04 0.28 0.90 -0.75 4.63 5.09 1bsfB1 HIS 222 HB2 -0.02 0.03 0.10 -0.04 3.26 3.34 1bsfB1 HIS 222 HB3 0.01 0.06 -0.15 -0.04 3.20 3.07 1bsfB1 HIS 222 HD2 0.09 -0.06 -0.39 -0.04 6.97 6.56 1bsfB1 HIS 222 HE1 0.06 0.01 -0.10 -0.04 7.75 7.68 1bsfB1 VAL 223 H 0.19 0.57 0.37 -0.55 8.24 8.83 1bsfB1 VAL 223 HA 0.35 -0.05 0.79 -0.75 4.13 4.47 1bsfB1 VAL 223 HB 0.23 0.01 0.04 -0.04 2.12 2.36 1bsfB1 VAL 223 HG13 0.08 -0.03 -0.23 -0.04 0.97 0.75 1bsfB1 VAL 223 HG23 0.13 0.04 -0.18 -0.04 0.95 0.91 1bsfB1 TYR 224 H 0.60 0.08 0.12 -0.55 8.29 8.54 1bsfB1 TYR 224 HA 0.06 0.20 0.66 -0.75 4.56 4.72 1bsfB1 TYR 224 HB2 -0.57 -0.04 0.04 -0.04 3.06 2.45 1bsfB1 TYR 224 HB3 0.16 -0.00 -0.00 -0.04 2.98 3.10 1bsfB1 TYR 224 HD2 -0.25 -0.13 -0.15 -0.04 7.15 6.59 1bsfB1 TYR 224 HE2 0.03 0.03 -0.15 -0.04 6.85 6.72 1bsfB1 THR 225 H 0.22 0.95 0.43 -0.55 8.28 9.33 1bsfB1 THR 225 HA 0.18 0.09 0.41 -0.75 4.39 4.31 1bsfB1 THR 225 HB 0.21 0.01 0.02 -0.04 4.32 4.52 1bsfB1 THR 225 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 1bsfB1 ARG 226 H 0.59 0.13 0.01 -0.55 8.46 8.63 1bsfB1 ARG 226 HA 0.04 0.09 0.36 -0.75 4.34 4.08 1bsfB1 ARG 226 HB2 -0.86 -0.02 0.03 -0.04 1.90 1.01 1bsfB1 ARG 226 HB3 -0.42 0.02 0.01 -0.04 1.80 1.37 1bsfB1 ARG 226 HG2 -0.15 0.04 0.07 -0.04 1.67 1.58 1bsfB1 ARG 226 HG3 -0.75 -0.01 0.07 -0.04 1.67 0.94 1bsfB1 ARG 226 HD2 -1.02 -0.03 0.02 -0.04 3.22 2.16 1bsfB1 ARG 226 HD3 -0.40 0.04 0.04 -0.04 3.22 2.86 1bsfB1 HIS 227 H 0.26 0.11 -0.72 -0.55 8.41 7.51 1bsfB1 HIS 227 HA 0.39 0.09 0.45 -0.75 4.63 4.80 1bsfB1 HIS 227 HB2 0.27 0.15 0.06 -0.04 3.26 3.70 1bsfB1 HIS 227 HB3 0.15 -0.01 0.07 -0.04 3.20 3.37 1bsfB1 HIS 227 HD2 0.20 -0.05 -0.28 -0.04 6.97 6.80 1bsfB1 HIS 227 HE1 -0.19 0.02 -0.07 -0.04 7.75 7.46 1bsfB1 ILE 228 H 0.24 0.69 -0.17 -0.55 8.25 8.46 1bsfB1 ILE 228 HA 0.19 0.01 0.38 -0.75 4.18 4.00 1bsfB1 ILE 228 HB 0.13 0.08 0.19 -0.04 1.89 2.24 1bsfB1 ILE 228 HG12 0.14 -0.08 -0.03 -0.04 1.49 1.48 1bsfB1 ILE 228 HG13 0.16 0.10 0.13 -0.04 1.21 1.56 1bsfB1 ILE 228 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 1bsfB1 ILE 228 HD13 0.09 0.00 -0.03 -0.04 0.88 0.90 1bsfB1 ASP 229 H 0.11 0.25 0.01 -0.55 8.40 8.22 1bsfB1 ASP 229 HA 0.06 0.06 0.38 -0.75 4.63 4.38 1bsfB1 ASP 229 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1bsfB1 ASP 229 HB3 0.04 0.06 0.09 -0.04 2.70 2.84 1bsfB1 ASN 230 H 0.15 0.14 -0.63 -0.55 8.53 7.64 1bsfB1 ASN 230 HA -0.02 0.10 0.56 -0.75 4.76 4.65 1bsfB1 ASN 230 HB2 -0.08 0.00 0.06 -0.04 2.88 2.82 1bsfB1 ASN 230 HB3 0.04 0.08 -0.02 -0.04 2.79 2.85 1bsfB1 ASN 230 HD21 -0.73 -0.14 -0.20 -0.04 7.03 5.92 1bsfB1 ASN 230 HD22 -1.22 -0.01 -0.14 -0.04 7.74 6.33 1bsfB1 LEU 231 H 0.26 0.45 0.01 -0.55 8.37 8.54 1bsfB1 LEU 231 HA 0.32 0.06 0.60 -0.75 4.35 4.57 1bsfB1 LEU 231 HB2 0.17 0.11 0.17 -0.04 1.64 2.06 1bsfB1 LEU 231 HB3 0.15 -0.07 0.00 -0.04 1.64 1.68 1bsfB1 LEU 231 HG 0.28 0.25 0.02 -0.04 1.64 2.15 1bsfB1 LEU 231 HD13 0.09 -0.05 -0.10 -0.04 0.93 0.83 1bsfB1 LEU 231 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 1bsfB1 LYS 232 H 0.11 0.47 -0.15 -0.55 8.42 8.29 1bsfB1 LYS 232 HA 0.06 0.02 0.38 -0.75 4.32 4.03 1bsfB1 LYS 232 HB2 0.05 0.12 0.03 -0.04 1.87 2.02 1bsfB1 LYS 232 HB3 0.04 -0.01 0.05 -0.04 1.79 1.83 1bsfB1 LYS 232 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 1bsfB1 LYS 232 HG3 0.08 0.13 0.06 -0.04 1.46 1.68 1bsfB1 LYS 232 HD2 0.07 -0.14 -0.08 -0.04 1.69 1.50 1bsfB1 LYS 232 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 1bsfB1 LYS 232 HE2 0.06 -0.07 -0.20 -0.04 2.99 2.74 1bsfB1 LYS 232 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 1bsfB1 ILE 233 H 0.06 0.23 -0.40 -0.55 8.25 7.59 1bsfB1 ILE 233 HA 0.03 0.09 0.47 -0.75 4.18 4.02 1bsfB1 ILE 233 HB 0.02 0.13 0.13 -0.04 1.89 2.13 1bsfB1 ILE 233 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1bsfB1 ILE 233 HG13 0.02 -0.00 0.02 -0.04 1.21 1.20 1bsfB1 ILE 233 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 1bsfB1 ILE 233 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.85 1bsfB1 GLN 234 H 0.10 0.26 -0.15 -0.55 8.47 8.13 1bsfB1 GLN 234 HA 0.08 0.05 0.42 -0.75 4.36 4.15 1bsfB1 GLN 234 HB2 0.19 0.05 0.19 -0.04 2.15 2.55 1bsfB1 GLN 234 HB3 0.20 0.11 0.15 -0.04 2.02 2.43 1bsfB1 GLN 234 HG2 0.13 -0.06 -0.09 -0.04 2.40 2.34 1bsfB1 GLN 234 HG3 0.11 0.15 0.09 -0.04 2.39 2.70 1bsfB1 GLN 234 HE21 -0.05 -0.01 -0.08 -0.04 6.97 6.79 1bsfB1 GLN 234 HE22 -0.03 -0.13 -0.13 -0.04 7.69 7.35 1bsfB1 MET 235 H 0.09 0.35 -0.37 -0.55 8.47 7.99 1bsfB1 MET 235 HA 0.08 -0.04 0.38 -0.75 4.52 4.19 1bsfB1 MET 235 HB2 0.04 0.16 0.05 -0.04 2.15 2.36 1bsfB1 MET 235 HB3 0.04 -0.06 0.05 -0.04 2.03 2.02 1bsfB1 MET 235 HG2 0.10 0.30 0.16 -0.04 2.63 3.14 1bsfB1 MET 235 HG3 0.06 -0.09 0.05 -0.04 2.56 2.54 1bsfB1 MET 235 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 1bsfB1 GLU 236 H 0.04 0.26 -0.25 -0.55 8.60 8.10 1bsfB1 GLU 236 HA 0.01 0.07 0.59 -0.75 4.29 4.21 1bsfB1 GLU 236 HB2 0.02 0.06 0.16 -0.04 2.09 2.28 1bsfB1 GLU 236 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 1bsfB1 GLU 236 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1bsfB1 GLU 236 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.28 1bsfB1 ARG 237 H 0.03 0.21 -0.45 -0.55 8.46 7.70 1bsfB1 ARG 237 HA -0.00 -0.07 0.40 -0.75 4.34 3.92 1bsfB1 ARG 237 HB2 0.04 -0.03 0.18 -0.04 1.90 2.04 1bsfB1 ARG 237 HB3 0.03 0.19 0.17 -0.04 1.80 2.15 1bsfB1 ARG 237 HG2 0.07 -0.06 0.19 -0.04 1.67 1.82 1bsfB1 ARG 237 HG3 -0.00 -0.27 0.23 -0.04 1.67 1.59 1bsfB1 ARG 237 HD2 0.08 -0.09 0.10 -0.04 3.22 3.27 1bsfB1 ARG 237 HD3 0.04 0.03 0.08 -0.04 3.22 3.33 1bsfB1 GLU 238 H -0.08 -0.01 0.16 -0.55 8.60 8.12 1bsfB1 GLU 238 HA -0.16 0.13 0.46 -0.75 4.29 3.97 1bsfB1 GLU 238 HB2 -0.15 0.01 0.10 -0.04 2.09 2.01 1bsfB1 GLU 238 HB3 -0.45 -0.04 0.00 -0.04 1.99 1.47 1bsfB1 GLU 238 HG2 -0.87 -0.02 -0.24 -0.04 2.34 1.17 1bsfB1 GLU 238 HG3 -0.28 -0.05 0.06 -0.04 2.34 2.04 1bsfB1 GLN 239 H -0.29 0.19 0.09 -0.55 8.47 7.92 1bsfB1 GLN 239 HA -0.24 0.10 0.86 -0.75 4.36 4.33 1bsfB1 GLN 239 HB2 -0.09 0.01 0.10 -0.04 2.15 2.14 1bsfB1 GLN 239 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 1bsfB1 GLN 239 HG2 -0.00 -0.11 0.02 -0.04 2.40 2.27 1bsfB1 GLN 239 HG3 -0.04 0.20 -0.23 -0.04 2.39 2.28 1bsfB1 GLN 239 HE21 0.01 -0.06 -0.09 -0.04 6.97 6.79 1bsfB1 GLN 239 HE22 -0.00 0.21 -0.07 -0.04 7.69 7.79 1bsfB1 PHE 240 H -0.13 0.15 0.01 -0.55 8.34 7.83 1bsfB1 PHE 240 HA 0.03 0.12 0.69 -0.75 4.62 4.70 1bsfB1 PHE 240 HB2 0.05 0.18 -0.02 -0.04 3.15 3.32 1bsfB1 PHE 240 HB3 0.02 -0.04 0.13 -0.04 3.06 3.13 1bsfB1 PHE 240 HD2 0.03 0.04 -0.07 -0.04 7.28 7.24 1bsfB1 PHE 240 HE2 0.01 0.07 -0.17 -0.04 7.38 7.25 1bsfB1 PHE 240 HZ -0.00 -0.03 -0.20 -0.04 7.32 7.05 1bsfB1 GLU 241 H 0.19 0.10 0.17 -0.55 8.60 8.51 1bsfB1 GLU 241 HA 0.10 0.02 0.65 -0.75 4.29 4.30 1bsfB1 GLU 241 HB2 0.08 -0.06 0.17 -0.04 2.09 2.24 1bsfB1 GLU 241 HB3 0.07 0.10 0.09 -0.04 1.99 2.21 1bsfB1 GLU 241 HG2 0.05 0.12 0.05 -0.04 2.34 2.52 1bsfB1 GLU 241 HG3 0.06 -0.08 0.13 -0.04 2.34 2.42 1bsfB1 ALA 242 H 0.08 0.01 0.22 -0.55 8.40 8.16 1bsfB1 ALA 242 HA 0.07 0.05 0.41 -0.75 4.34 4.12 1bsfB1 ALA 242 HB3 0.03 -0.03 0.21 -0.04 1.41 1.58 1bsfB1 PRO 243 HA -0.02 0.39 0.52 -0.51 4.44 4.83 1bsfB1 PRO 243 HB2 -0.19 -0.18 -0.14 -0.04 2.28 1.73 1bsfB1 PRO 243 HB3 -0.08 -0.00 -0.25 -0.04 2.02 1.64 1bsfB1 PRO 243 HG2 -0.31 -0.06 -0.06 -0.04 2.03 1.55 1bsfB1 PRO 243 HG3 -0.84 -0.02 -0.03 -0.04 2.03 1.10 1bsfB1 PRO 243 HD2 -0.15 0.05 0.21 -0.04 3.68 3.74 1bsfB1 PRO 243 HD3 -0.09 0.17 0.17 -0.04 3.65 3.86 1bsfB1 GLU 244 H -0.05 0.38 0.14 -0.55 8.60 8.53 1bsfB1 GLU 244 HA -0.01 0.20 0.98 -0.75 4.29 4.71 1bsfB1 GLU 244 HB2 0.01 0.07 -0.02 -0.04 2.09 2.11 1bsfB1 GLU 244 HB3 0.01 -0.05 0.21 -0.04 1.99 2.12 1bsfB1 GLU 244 HG2 0.04 0.11 -0.08 -0.04 2.34 2.36 1bsfB1 GLU 244 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1bsfB1 LEU 245 H -0.03 0.14 -0.08 -0.55 8.37 7.84 1bsfB1 LEU 245 HA 0.00 -0.05 0.41 -0.75 4.35 3.96 1bsfB1 LEU 245 HB2 0.01 -0.08 0.02 -0.04 1.64 1.54 1bsfB1 LEU 245 HB3 -0.01 0.02 0.06 -0.04 1.64 1.66 1bsfB1 LEU 245 HG 0.03 0.06 -0.45 -0.04 1.64 1.24 1bsfB1 LEU 245 HD13 0.19 -0.03 -0.08 -0.04 0.93 0.97 1bsfB1 LEU 245 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.64 1bsfB1 TRP 246 H 0.26 0.46 0.34 -0.55 7.97 8.48 1bsfB1 TRP 246 HA 0.02 0.19 0.89 -0.75 4.62 4.96 1bsfB1 TRP 246 HB2 -0.00 0.06 0.10 -0.04 3.23 3.34 1bsfB1 TRP 246 HB3 0.02 -0.06 0.19 -0.04 3.23 3.34 1bsfB1 TRP 246 HD1 0.00 0.04 0.02 -0.04 7.22 7.25 1bsfB1 TRP 246 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.13 1bsfB1 TRP 246 HE3 0.03 -0.13 -0.37 -0.04 7.59 7.08 1bsfB1 TRP 246 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1bsfB1 TRP 246 HZ3 -0.03 0.04 -0.08 -0.04 7.13 7.02 1bsfB1 TRP 246 HH2 -0.03 -0.01 0.04 -0.04 7.19 7.15 1bsfB1 ILE 247 H -1.10 0.25 0.10 -0.55 8.25 6.95 1bsfB1 ILE 247 HA -0.71 0.47 0.85 -0.75 4.18 4.03 1bsfB1 ILE 247 HB -0.25 -0.00 -0.03 -0.04 1.89 1.57 1bsfB1 ILE 247 HG12 0.26 -0.00 -0.02 -0.04 1.49 1.69 1bsfB1 ILE 247 HG13 0.06 -0.02 -0.61 -0.04 1.21 0.60 1bsfB1 ILE 247 HG23 -0.12 0.01 -0.25 -0.04 0.93 0.53 1bsfB1 ILE 247 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1bsfB1 ASN 248 H -1.25 0.25 0.20 -0.55 8.53 7.18 1bsfB1 ASN 248 HA -0.62 0.06 0.43 -0.75 4.76 3.87 1bsfB1 ASN 248 HB2 -0.15 0.05 0.19 -0.04 2.88 2.92 1bsfB1 ASN 248 HB3 -0.26 -0.03 0.16 -0.04 2.79 2.62 1bsfB1 ASN 248 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 1bsfB1 ASN 248 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 1bsfB1 PRO 249 HA -0.11 0.19 0.57 -0.51 4.44 4.57 1bsfB1 PRO 249 HB2 -0.03 0.03 0.06 -0.04 2.28 2.30 1bsfB1 PRO 249 HB3 -0.07 0.06 0.16 -0.04 2.02 2.13 1bsfB1 PRO 249 HG2 0.03 -0.00 0.06 -0.04 2.03 2.07 1bsfB1 PRO 249 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 1bsfB1 PRO 249 HD2 0.06 -0.01 0.25 -0.04 3.68 3.94 1bsfB1 PRO 249 HD3 -0.19 0.19 0.22 -0.04 3.65 3.83 1bsfB1 GLU 250 H -0.06 0.01 -0.22 -0.55 8.60 7.79 1bsfB1 GLU 250 HA -0.04 0.13 0.39 -0.75 4.29 4.01 1bsfB1 GLU 250 HB2 -0.03 -0.03 -0.05 -0.04 2.09 1.94 1bsfB1 GLU 250 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 1bsfB1 GLU 250 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1bsfB1 GLU 250 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 1bsfB1 VAL 251 H -0.17 0.20 -0.59 -0.55 8.24 7.12 1bsfB1 VAL 251 HA -0.22 0.03 0.54 -0.75 4.13 3.73 1bsfB1 VAL 251 HB -0.55 0.13 -0.05 -0.04 2.12 1.61 1bsfB1 VAL 251 HG13 -0.90 -0.06 -0.08 -0.04 0.97 -0.12 1bsfB1 VAL 251 HG23 -0.37 -0.02 -0.09 -0.04 0.95 0.42 1bsfB1 LYS 252 H -0.18 -0.02 0.16 -0.55 8.42 7.83 1bsfB1 LYS 252 HA -0.07 0.29 0.74 -0.75 4.32 4.52 1bsfB1 LYS 252 HB2 -0.06 -0.07 0.00 -0.04 1.87 1.70 1bsfB1 LYS 252 HB3 -0.04 0.03 0.15 -0.04 1.79 1.88 1bsfB1 LYS 252 HG2 -0.06 0.27 -0.36 -0.04 1.46 1.26 1bsfB1 LYS 252 HG3 -0.07 0.04 -0.28 -0.04 1.46 1.11 1bsfB1 LYS 252 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 1bsfB1 LYS 252 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 1bsfB1 LYS 252 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.84 1bsfB1 LYS 252 HE3 -0.04 0.07 -0.06 -0.04 2.99 2.92 1bsfB1 ASP 253 H -0.21 0.06 0.09 -0.55 8.40 7.79 1bsfB1 ASP 253 HA 0.03 0.26 0.85 -0.75 4.63 5.02 1bsfB1 ASP 253 HB2 -0.00 0.10 -0.16 -0.04 2.71 2.61 1bsfB1 ASP 253 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 1bsfB1 PHE 254 H 0.15 0.25 0.08 -0.55 8.34 8.28 1bsfB1 PHE 254 HA 0.17 0.09 0.31 -0.75 4.62 4.44 1bsfB1 PHE 254 HB2 -0.15 0.07 0.08 -0.04 3.15 3.10 1bsfB1 PHE 254 HB3 -0.61 -0.01 0.07 -0.04 3.06 2.47 1bsfB1 PHE 254 HD2 -0.70 0.02 -0.13 -0.04 7.28 6.43 1bsfB1 PHE 254 HE2 -0.11 0.17 -0.12 -0.04 7.38 7.29 1bsfB1 PHE 254 HZ 0.00 -0.08 -0.17 -0.04 7.32 7.03 1bsfB1 TYR 255 H 0.15 0.08 -0.25 -0.55 8.29 7.73 1bsfB1 TYR 255 HA -0.05 0.18 0.58 -0.75 4.56 4.53 1bsfB1 TYR 255 HB2 0.04 -0.01 0.02 -0.04 3.06 3.08 1bsfB1 TYR 255 HB3 0.04 0.05 0.14 -0.04 2.98 3.17 1bsfB1 TYR 255 HD2 0.13 0.03 0.01 -0.04 7.15 7.27 1bsfB1 TYR 255 HE2 0.18 0.09 -0.00 -0.04 6.85 7.07 1bsfB1 ASP 256 H -0.14 0.38 -0.57 -0.55 8.40 7.52 1bsfB1 ASP 256 HA -0.04 0.17 0.78 -0.75 4.63 4.79 1bsfB1 ASP 256 HB2 -0.29 0.20 0.12 -0.04 2.71 2.70 1bsfB1 ASP 256 HB3 -0.23 -0.04 0.00 -0.04 2.70 2.39 1bsfB1 PHE 257 H -0.15 0.18 -0.02 -0.55 8.34 7.80 1bsfB1 PHE 257 HA -0.16 -0.01 0.42 -0.75 4.62 4.12 1bsfB1 PHE 257 HB2 -0.19 0.12 0.10 -0.04 3.15 3.13 1bsfB1 PHE 257 HB3 -0.02 -0.05 -0.07 -0.04 3.06 2.89 1bsfB1 PHE 257 HD2 -0.37 0.08 0.07 -0.04 7.28 7.02 1bsfB1 PHE 257 HE2 -0.13 0.05 -0.13 -0.04 7.38 7.13 1bsfB1 PHE 257 HZ -0.07 0.11 -0.10 -0.04 7.32 7.22 1bsfB1 THR 258 H 0.01 0.17 0.25 -0.55 8.28 8.17 1bsfB1 THR 258 HA 0.09 0.23 0.78 -0.75 4.39 4.73 1bsfB1 THR 258 HB 0.05 -0.08 0.08 -0.04 4.32 4.32 1bsfB1 THR 258 HG23 0.02 0.08 -0.16 -0.04 1.22 1.12 1bsfB1 ILE 259 H 0.10 0.24 0.13 -0.55 8.25 8.17 1bsfB1 ILE 259 HA 0.30 0.07 0.35 -0.75 4.18 4.16 1bsfB1 ILE 259 HB 0.08 0.01 0.14 -0.04 1.89 2.08 1bsfB1 ILE 259 HG12 -0.01 0.02 0.07 -0.04 1.49 1.53 1bsfB1 ILE 259 HG13 0.05 0.04 0.16 -0.04 1.21 1.42 1bsfB1 ILE 259 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1bsfB1 ILE 259 HD13 0.10 -0.01 0.06 -0.04 0.88 0.99 1bsfB1 ASP 260 H 0.07 -0.04 -0.89 -0.55 8.40 6.99 1bsfB1 ASP 260 HA 0.14 0.23 0.73 -0.75 4.63 4.97 1bsfB1 ASP 260 HB2 0.06 -0.01 -0.01 -0.04 2.71 2.70 1bsfB1 ASP 260 HB3 0.08 0.04 0.09 -0.04 2.70 2.87 1bsfB1 ASP 261 H -0.10 0.56 -0.04 -0.55 8.40 8.27 1bsfB1 ASP 261 HA 0.20 0.16 0.77 -0.75 4.63 5.01 1bsfB1 ASP 261 HB2 -0.56 0.08 0.16 -0.04 2.71 2.35 1bsfB1 ASP 261 HB3 -0.43 -0.08 0.20 -0.04 2.70 2.34 1bsfB1 PHE 262 H 0.14 0.16 -0.27 -0.55 8.34 7.82 1bsfB1 PHE 262 HA 0.23 0.49 1.07 -0.75 4.62 5.65 1bsfB1 PHE 262 HB2 0.28 -0.01 0.11 -0.04 3.15 3.49 1bsfB1 PHE 262 HB3 0.30 -0.02 -0.01 -0.04 3.06 3.28 1bsfB1 PHE 262 HD2 -0.01 0.06 -0.04 -0.04 7.28 7.25 1bsfB1 PHE 262 HE2 -0.23 0.01 -0.17 -0.04 7.38 6.95 1bsfB1 PHE 262 HZ -0.71 0.02 -0.11 -0.04 7.32 6.49 1bsfB1 LYS 263 H 0.50 0.47 0.17 -0.55 8.42 9.00 1bsfB1 LYS 263 HA 0.32 0.11 0.81 -0.75 4.32 4.81 1bsfB1 LYS 263 HB2 0.36 0.02 -0.17 -0.04 1.87 2.04 1bsfB1 LYS 263 HB3 0.09 -0.01 -0.08 -0.04 1.79 1.75 1bsfB1 LYS 263 HG2 0.18 -0.02 0.03 -0.04 1.46 1.61 1bsfB1 LYS 263 HG3 0.20 0.08 -0.13 -0.04 1.46 1.56 1bsfB1 LYS 263 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1bsfB1 LYS 263 HD3 -0.17 0.02 -0.08 -0.04 1.68 1.41 1bsfB1 LYS 263 HE2 -0.22 -0.00 -0.10 -0.04 2.99 2.63 1bsfB1 LYS 263 HE3 -0.04 0.01 -0.21 -0.04 2.99 2.71 1bsfB1 LEU 264 H -0.84 0.17 0.06 -0.55 8.37 7.21 1bsfB1 LEU 264 HA -0.24 0.04 0.50 -0.75 4.35 3.90 1bsfB1 LEU 264 HB2 -1.56 -0.01 0.05 -0.04 1.64 0.08 1bsfB1 LEU 264 HB3 -0.85 0.00 0.06 -0.04 1.64 0.81 1bsfB1 LEU 264 HG -0.47 0.03 -0.17 -0.04 1.64 0.98 1bsfB1 LEU 264 HD13 -0.23 0.01 -0.08 -0.04 0.93 0.58 1bsfB1 LEU 264 HD23 -1.01 -0.00 -0.05 -0.04 0.89 -0.21 1bsfB1 ILE 265 H -0.08 0.24 -0.13 -0.55 8.25 7.73 1bsfB1 ILE 265 HA -0.07 0.13 0.90 -0.75 4.18 4.39 1bsfB1 ILE 265 HB -0.00 0.22 0.17 -0.04 1.89 2.24 1bsfB1 ILE 265 HG12 -0.06 -0.03 -0.06 -0.04 1.49 1.30 1bsfB1 ILE 265 HG13 -0.03 -0.06 -0.38 -0.04 1.21 0.70 1bsfB1 ILE 265 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1bsfB1 ILE 265 HD13 -0.03 0.04 -0.01 -0.04 0.88 0.84 1bsfB1 ASN 266 H -0.04 0.16 0.14 -0.55 8.53 8.24 1bsfB1 ASN 266 HA -0.04 0.02 0.32 -0.75 4.76 4.30 1bsfB1 ASN 266 HB2 -0.03 -0.02 -0.01 -0.04 2.88 2.78 1bsfB1 ASN 266 HB3 -0.02 0.20 0.03 -0.04 2.79 2.96 1bsfB1 ASN 266 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1bsfB1 ASN 266 HD22 0.00 0.07 0.09 -0.04 7.74 7.86 1bsfB1 TYR 267 H 0.01 0.11 -0.07 -0.55 8.29 7.79 1bsfB1 TYR 267 HA -0.12 0.23 0.76 -0.75 4.56 4.68 1bsfB1 TYR 267 HB2 -0.22 -0.06 -0.18 -0.04 3.06 2.56 1bsfB1 TYR 267 HB3 -0.15 -0.02 0.08 -0.04 2.98 2.85 1bsfB1 TYR 267 HD2 -0.12 0.05 -0.07 -0.04 7.15 6.97 1bsfB1 TYR 267 HE2 0.04 0.02 0.01 -0.04 6.85 6.88 1bsfB1 LYS 268 H 0.02 0.35 0.07 -0.55 8.42 8.30 1bsfB1 LYS 268 HA -0.62 0.09 0.73 -0.75 4.32 3.76 1bsfB1 LYS 268 HB2 -0.20 0.07 0.12 -0.04 1.87 1.83 1bsfB1 LYS 268 HB3 -1.25 -0.01 -0.03 -0.04 1.79 0.46 1bsfB1 LYS 268 HG2 -0.42 -0.01 -0.01 -0.04 1.46 0.97 1bsfB1 LYS 268 HG3 -0.44 0.02 0.00 -0.04 1.46 1.00 1bsfB1 LYS 268 HD2 -0.13 -0.01 -0.21 -0.04 1.69 1.30 1bsfB1 LYS 268 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 1bsfB1 LYS 268 HE2 -0.16 -0.01 -0.09 -0.04 2.99 2.69 1bsfB1 LYS 268 HE3 -0.08 -0.00 -0.05 -0.04 2.99 2.82 1bsfB1 HIS 269 H -0.92 0.25 0.18 -0.55 8.41 7.37 1bsfB1 HIS 269 HA 0.07 0.32 0.73 -0.75 4.63 5.00 1bsfB1 HIS 269 HB2 -0.12 -0.17 -0.45 -0.04 3.26 2.48 1bsfB1 HIS 269 HB3 -0.48 0.10 -0.18 -0.04 3.20 2.60 1bsfB1 HIS 269 HD2 -2.17 -0.03 -0.16 -0.04 6.97 4.57 1bsfB1 HIS 269 HE1 -0.14 -0.03 -0.02 -0.04 7.75 7.52 1bsfB1 GLY 270 H 0.28 -0.03 -0.38 -0.55 8.43 7.75 1bsfB1 GLY 270 HA2 0.26 0.07 0.33 -0.51 4.01 4.16 1bsfB1 GLY 270 HA3 0.18 0.09 0.10 -0.51 4.01 3.88 1bsfB1 ASP 271 H 0.09 0.13 0.08 -0.55 8.40 8.15 1bsfB1 ASP 271 HA 0.06 0.21 0.83 -0.75 4.63 4.97 1bsfB1 ASP 271 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 1bsfB1 ASP 271 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1bsfB1 LYS 272 H 0.01 0.10 0.13 -0.55 8.42 8.11 1bsfB1 LYS 272 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 1bsfB1 LYS 272 HB2 -0.00 0.01 0.16 -0.04 1.87 1.99 1bsfB1 LYS 272 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1bsfB1 LYS 272 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.42 1bsfB1 LYS 272 HG3 -0.02 -0.03 -0.10 -0.04 1.46 1.27 1bsfB1 LYS 272 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1bsfB1 LYS 272 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 1bsfB1 LYS 272 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1bsfB1 LYS 272 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1bsfB1 LEU 273 H -0.01 0.17 0.13 -0.55 8.37 8.11 1bsfB1 LEU 273 HA -0.14 0.15 0.89 -0.75 4.35 4.49 1bsfB1 LEU 273 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 1bsfB1 LEU 273 HB3 -0.26 -0.03 0.01 -0.04 1.64 1.33 1bsfB1 LEU 273 HG 0.00 0.07 -0.05 -0.04 1.64 1.62 1bsfB1 LEU 273 HD13 -0.09 -0.04 0.03 -0.04 0.93 0.80 1bsfB1 LEU 273 HD23 -0.09 0.09 0.09 -0.04 0.89 0.94 1bsfB1 LEU 274 H -0.18 0.18 0.04 -0.55 8.37 7.87 1bsfB1 LEU 274 HA -0.08 0.09 0.64 -0.75 4.35 4.25 1bsfB1 LEU 274 HB2 -0.11 0.03 0.11 -0.04 1.64 1.63 1bsfB1 LEU 274 HB3 -0.09 -0.03 -0.09 -0.04 1.64 1.39 1bsfB1 LEU 274 HG -0.04 -0.00 -0.09 -0.04 1.64 1.47 1bsfB1 LEU 274 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 1bsfB1 LEU 274 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1bsfB1 PHE 275 H 0.06 0.21 0.10 -0.55 8.34 8.16 1bsfB1 PHE 275 HA -0.10 0.13 0.86 -0.75 4.62 4.76 1bsfB1 PHE 275 HB2 -0.21 0.02 0.15 -0.04 3.15 3.06 1bsfB1 PHE 275 HB3 -0.73 -0.03 0.00 -0.04 3.06 2.27 1bsfB1 PHE 275 HD2 -0.15 -0.01 0.00 -0.04 7.28 7.08 1bsfB1 PHE 275 HE2 0.03 0.09 -0.01 -0.04 7.38 7.44 1bsfB1 PHE 275 HZ 0.05 0.03 -0.18 -0.04 7.32 7.18 1bsfB1 GLU 276 H -0.01 0.18 -0.03 -0.55 8.60 8.20 1bsfB1 GLU 276 HA -0.01 -0.05 0.30 -0.75 4.29 3.78 1bsfB1 GLU 276 HB2 -0.44 -0.07 -0.01 -0.04 2.09 1.53 1bsfB1 GLU 276 HB3 -0.36 0.03 0.01 -0.04 1.99 1.64 1bsfB1 GLU 276 HG2 -0.39 -0.01 0.04 -0.04 2.34 1.94 1bsfB1 GLU 276 HG3 -0.16 0.03 0.05 -0.04 2.34 2.22 1bsfB1 VAL 277 H 0.07 0.03 0.12 -0.55 8.24 7.91 1bsfB1 VAL 277 HA 0.16 0.14 0.50 -0.75 4.13 4.18 1bsfB1 VAL 277 HB 0.08 0.02 0.01 -0.04 2.12 2.20 1bsfB1 VAL 277 HG13 0.05 0.01 0.01 -0.04 0.97 0.99 1bsfB1 VAL 277 HG23 0.08 -0.02 -0.05 -0.04 0.95 0.93 1bsfB1 ALA 278 H 0.14 0.17 0.06 -0.55 8.40 8.22 1bsfB1 ALA 278 HA 0.22 0.15 0.63 -0.75 4.34 4.59 1bsfB1 ALA 278 HB3 0.18 -0.01 -0.18 -0.04 1.41 1.36 1bsfB1 VAL 279 H 0.05 0.34 0.12 -0.55 8.24 8.21 1bsfB1 VAL 279 HA -0.00 0.05 0.20 -0.75 4.13 3.62 1bsfB1 VAL 279 HB -0.01 0.06 0.17 -0.04 2.12 2.30 1bsfB1 VAL 279 HG13 -0.03 0.01 0.07 -0.04 0.97 0.97 1bsfB1 VAL 279 HG23 0.00 0.01 0.05 -0.04 0.95 0.97