============================================================================= 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 31.440 38.647 19.314 -99.200 -91.000 TYR 7 0.840 33.322 33.252 18.796 -99.200 -91.000 PHE 23 1.000 16.891 9.186 28.234 -99.200 -91.000 TRP 29 1.040 26.455 16.254 14.132 -99.200 -91.000 TRP6 29 1.020 26.543 18.599 14.435 -99.200 -91.000 HIS 37 0.900 27.132 12.962 21.108 -99.200 -91.000 PHE 48 1.000 31.494 43.108 22.923 -99.200 -91.000 TRP 63 1.040 27.327 43.083 6.937 -99.200 -91.000 TRP6 63 1.020 25.998 44.836 6.071 -99.200 -91.000 TRP 72 1.040 9.682 39.284 10.735 -99.200 -91.000 TRP6 72 1.020 10.290 37.276 11.830 -99.200 -91.000 TRP 74 1.040 13.846 44.194 18.956 -99.200 -91.000 TRP6 74 1.020 13.442 45.176 21.059 -99.200 -91.000 HIS 90 0.900 12.931 32.195 1.459 -99.200 -91.000 TRP 92 1.040 13.950 33.421 11.515 -99.200 -91.000 TRP6 92 1.020 14.021 32.657 13.746 -99.200 -91.000 TRP 95 1.040 11.358 26.660 14.492 -99.200 -91.000 TRP6 95 1.020 13.550 27.393 14.010 -99.200 -91.000 HIS 104 0.900 -0.823 34.368 20.204 -99.200 -91.000 TYR 106 0.840 12.171 35.328 18.699 -99.200 -91.000 PHE 108 1.000 0.682 38.022 19.269 -99.200 -91.000 TYR 127 0.840 5.776 52.353 29.554 -99.200 -91.000 HIS 130 0.900 6.397 58.799 27.076 -99.200 -91.000 HIS 141 0.900 14.137 53.356 31.011 -99.200 -91.000 TRP 146 1.040 10.026 32.802 29.638 -99.200 -91.000 TRP6 146 1.020 11.121 31.115 28.383 -99.200 -91.000 TYR 161 0.840 15.106 35.616 28.675 -99.200 -91.000 TRP 165 1.040 16.735 49.270 26.123 -99.200 -91.000 TRP6 165 1.020 17.927 49.710 24.128 -99.200 -91.000 TYR 166 0.840 20.944 49.187 33.015 -99.200 -91.000 HIS 169 0.900 27.689 62.310 33.904 -99.200 -91.000 HIS 173 0.900 25.556 53.209 30.234 -99.200 -91.000 PHE 189 1.000 21.695 36.415 12.880 -99.200 -91.000 PHE 192 1.000 26.205 43.614 12.977 -99.200 -91.000 TYR 194 0.840 18.724 41.923 20.590 -99.200 -91.000 TYR 207 0.840 19.084 59.624 26.232 -99.200 -91.000 TYR 212 0.840 25.729 44.755 22.758 -99.200 -91.000 PHE 214 1.000 24.413 38.424 23.455 -99.200 -91.000 HIS 220 0.900 24.200 25.366 23.302 -99.200 -91.000 TYR 222 0.840 25.108 21.341 18.338 -99.200 -91.000 HIS 225 0.900 29.398 23.276 14.989 -99.200 -91.000 PHE 238 1.000 41.822 40.541 8.906 -99.200 -91.000 TRP 244 1.040 26.469 55.945 6.533 -99.200 -91.000 TRP6 244 1.020 24.464 55.442 5.376 -99.200 -91.000 PHE 252 1.000 12.701 51.161 16.397 -99.200 -91.000 TYR 253 0.840 7.883 52.449 15.327 -99.200 -91.000 PHE 255 1.000 17.067 53.984 12.301 -99.200 -91.000 PHE 260 1.000 20.232 49.868 9.834 -99.200 -91.000 TYR 265 0.840 32.651 41.589 8.458 -99.200 -91.000 HIS 267 0.900 34.960 38.197 5.646 -99.200 -91.000 PHE 273 1.000 32.315 26.769 12.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bspA1 THR 2 HA 0.13 0.04 0.16 -0.75 4.39 3.97 1bspA1 THR 2 HB 0.33 -0.01 0.16 -0.04 4.32 4.76 1bspA1 THR 2 HG23 0.11 -0.02 0.07 -0.04 1.22 1.34 1bspA1 GLN 3 H 0.14 0.24 0.07 -0.55 8.47 8.37 1bspA1 GLN 3 HE21 0.12 0.01 0.03 -0.04 6.97 7.08 1bspA1 GLN 3 HE22 0.10 0.37 0.14 -0.04 7.69 8.26 1bspA1 GLN 3 HA 0.18 -0.01 0.37 -0.75 4.36 4.14 1bspA1 GLN 3 HB2 0.11 0.12 0.13 -0.04 2.15 2.47 1bspA1 GLN 3 HB3 0.13 -0.32 -0.02 -0.04 2.02 1.77 1bspA1 GLN 3 HG2 0.09 0.06 0.13 -0.04 2.40 2.64 1bspA1 GLN 3 HG3 0.08 0.09 0.05 -0.04 2.39 2.57 1bspA1 PHE 4 H 0.28 0.20 0.18 -0.55 8.34 8.45 1bspA1 PHE 4 HA 0.43 0.16 0.43 -0.75 4.62 4.88 1bspA1 PHE 4 HB2 -0.07 -0.02 -0.02 -0.04 3.15 3.00 1bspA1 PHE 4 HB3 0.01 0.07 -0.17 -0.04 3.06 2.93 1bspA1 PHE 4 HD2 0.20 -0.06 -0.14 -0.04 7.28 7.23 1bspA1 PHE 4 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.38 1bspA1 PHE 4 HZ 0.07 -0.02 -0.24 -0.04 7.32 7.09 1bspA1 ASP 5 H 0.15 0.13 -0.07 -0.55 8.40 8.06 1bspA1 ASP 5 HA -0.09 0.02 0.31 -0.75 4.63 4.12 1bspA1 ASP 5 HB2 0.05 0.02 0.06 -0.04 2.71 2.80 1bspA1 ASP 5 HB3 0.01 0.15 0.00 -0.04 2.70 2.82 1bspA1 LYS 6 H 0.11 0.07 -0.38 -0.55 8.42 7.67 1bspA1 LYS 6 HA 0.06 0.08 0.33 -0.75 4.32 4.04 1bspA1 LYS 6 HB2 0.11 0.09 0.04 -0.04 1.87 2.07 1bspA1 LYS 6 HB3 0.08 0.06 -0.10 -0.04 1.79 1.79 1bspA1 LYS 6 HG2 0.05 0.04 -0.02 -0.04 1.46 1.50 1bspA1 LYS 6 HG3 0.04 0.02 0.02 -0.04 1.46 1.49 1bspA1 LYS 6 HD2 0.05 -0.07 -0.03 -0.04 1.69 1.60 1bspA1 LYS 6 HD3 0.07 -0.03 0.01 -0.04 1.68 1.68 1bspA1 LYS 6 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1bspA1 LYS 6 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1bspA1 GLN 7 H 0.18 0.37 -0.15 -0.55 8.47 8.33 1bspA1 GLN 7 HE21 -0.55 0.36 0.14 -0.04 6.97 6.87 1bspA1 GLN 7 HE22 0.05 0.24 0.02 -0.04 7.69 7.96 1bspA1 GLN 7 HA 0.06 0.09 0.55 -0.75 4.36 4.30 1bspA1 GLN 7 HB2 0.28 0.04 0.11 -0.04 2.15 2.53 1bspA1 GLN 7 HB3 0.09 -0.03 0.06 -0.04 2.02 2.10 1bspA1 GLN 7 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 1bspA1 GLN 7 HG3 0.09 0.09 0.03 -0.04 2.39 2.56 1bspA1 TYR 8 H 0.15 0.66 -0.13 -0.55 8.29 8.42 1bspA1 TYR 8 HA -0.07 -0.01 0.39 -0.75 4.56 4.11 1bspA1 TYR 8 HB2 -0.68 0.04 0.03 -0.04 3.06 2.41 1bspA1 TYR 8 HB3 -0.22 0.09 0.16 -0.04 2.98 2.96 1bspA1 TYR 8 HD2 -0.23 0.02 -0.10 -0.04 7.15 6.80 1bspA1 TYR 8 HE2 -0.07 0.07 -0.03 -0.04 6.85 6.77 1bspA1 ASN 9 H 0.12 0.66 -0.05 -0.55 8.53 8.71 1bspA1 ASN 9 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1bspA1 ASN 9 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 1bspA1 ASN 9 HA -0.01 -0.03 0.29 -0.75 4.76 4.25 1bspA1 ASN 9 HB2 0.04 0.14 0.14 -0.04 2.88 3.16 1bspA1 ASN 9 HB3 0.02 -0.00 0.00 -0.04 2.79 2.77 1bspA1 SER 10 H 0.02 0.39 -0.33 -0.55 8.46 7.99 1bspA1 SER 10 HA -0.01 0.03 0.40 -0.75 4.49 4.16 1bspA1 SER 10 HB2 0.01 0.10 0.17 -0.04 3.95 4.19 1bspA1 SER 10 HB3 0.00 -0.03 0.04 -0.04 3.93 3.89 1bspA1 ILE 11 H -0.04 0.54 -0.16 -0.55 8.25 8.04 1bspA1 ILE 11 HA -0.03 0.06 0.41 -0.75 4.18 3.86 1bspA1 ILE 11 HB -0.10 0.08 0.15 -0.04 1.89 1.97 1bspA1 ILE 11 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.43 1bspA1 ILE 11 HG13 0.01 0.25 0.08 -0.04 1.21 1.51 1bspA1 ILE 11 HG23 -0.05 -0.03 -0.19 -0.04 0.93 0.62 1bspA1 ILE 11 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.73 1bspA1 ILE 12 H -0.21 0.73 -0.05 -0.55 8.25 8.18 1bspA1 ILE 12 HA -0.15 -0.07 0.25 -0.75 4.18 3.46 1bspA1 ILE 12 HB -0.17 0.12 0.06 -0.04 1.89 1.86 1bspA1 ILE 12 HG12 -0.74 0.25 -0.02 -0.04 1.49 0.95 1bspA1 ILE 12 HG13 -0.74 -0.02 -0.15 -0.04 1.21 0.27 1bspA1 ILE 12 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.59 1bspA1 ILE 12 HD13 -0.42 -0.03 -0.13 -0.04 0.88 0.25 1bspA1 LYS 13 H -0.06 0.69 -0.19 -0.55 8.42 8.31 1bspA1 LYS 13 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 1bspA1 LYS 13 HB2 -0.01 0.08 0.11 -0.04 1.87 2.01 1bspA1 LYS 13 HB3 -0.01 0.12 0.10 -0.04 1.79 1.96 1bspA1 LYS 13 HG2 -0.00 -0.02 -0.10 -0.04 1.46 1.29 1bspA1 LYS 13 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1bspA1 LYS 13 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1bspA1 LYS 13 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1bspA1 LYS 13 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1bspA1 LYS 13 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1bspA1 ASP 14 H -0.03 0.42 -0.39 -0.55 8.40 7.85 1bspA1 ASP 14 HA -0.01 0.01 0.30 -0.75 4.63 4.17 1bspA1 ASP 14 HB2 -0.01 0.07 0.13 -0.04 2.71 2.85 1bspA1 ASP 14 HB3 -0.02 0.13 0.22 -0.04 2.70 2.98 1bspA1 ILE 15 H -0.03 0.71 -0.06 -0.55 8.25 8.32 1bspA1 ILE 15 HA -0.00 0.01 0.19 -0.75 4.18 3.62 1bspA1 ILE 15 HB -0.03 0.11 0.03 -0.04 1.89 1.96 1bspA1 ILE 15 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 1bspA1 ILE 15 HG13 -0.04 0.25 -0.08 -0.04 1.21 1.30 1bspA1 ILE 15 HG23 0.01 -0.06 -0.24 -0.04 0.93 0.60 1bspA1 ILE 15 HD13 -0.05 -0.05 -0.25 -0.04 0.88 0.48 1bspA1 ILE 16 H -0.01 0.56 -0.35 -0.55 8.25 7.90 1bspA1 ILE 16 HA 0.02 -0.02 0.40 -0.75 4.18 3.83 1bspA1 ILE 16 HB 0.02 -0.06 0.03 -0.04 1.89 1.84 1bspA1 ILE 16 HG12 0.01 -0.09 0.01 -0.04 1.49 1.38 1bspA1 ILE 16 HG13 0.00 0.41 0.24 -0.04 1.21 1.82 1bspA1 ILE 16 HG23 0.02 0.08 -0.06 -0.04 0.93 0.93 1bspA1 ILE 16 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1bspA1 ASN 17 H 0.00 0.60 0.01 -0.55 8.53 8.59 1bspA1 ASN 17 HD21 -0.00 -0.10 -0.13 -0.04 7.03 6.76 1bspA1 ASN 17 HD22 -0.00 0.04 -0.25 -0.04 7.74 7.48 1bspA1 ASN 17 HA 0.01 0.14 0.74 -0.75 4.76 4.90 1bspA1 ASN 17 HB2 0.00 -0.04 0.17 -0.04 2.88 2.97 1bspA1 ASN 17 HB3 0.01 -0.07 0.07 -0.04 2.79 2.76 1bspA1 ASN 18 H 0.00 0.32 -0.30 -0.55 8.53 8.01 1bspA1 ASN 18 HD21 0.00 -0.10 0.01 -0.04 7.03 6.89 1bspA1 ASN 18 HD22 0.00 -0.01 0.19 -0.04 7.74 7.88 1bspA1 ASN 18 HA 0.00 0.11 0.65 -0.75 4.76 4.78 1bspA1 ASN 18 HB2 -0.00 0.04 -0.03 -0.04 2.88 2.84 1bspA1 ASN 18 HB3 0.00 -0.08 0.17 -0.04 2.79 2.83 1bspA1 GLY 19 H 0.01 0.25 -0.03 -0.55 8.43 8.10 1bspA1 GLY 19 HA2 0.01 0.07 0.45 -0.51 4.01 4.03 1bspA1 GLY 19 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1bspA1 ILE 20 H 0.01 0.56 0.41 -0.55 8.25 8.68 1bspA1 ILE 20 HA 0.01 0.15 0.87 -0.75 4.18 4.45 1bspA1 ILE 20 HB 0.01 -0.04 0.21 -0.04 1.89 2.02 1bspA1 ILE 20 HG12 0.00 0.03 -0.01 -0.04 1.49 1.48 1bspA1 ILE 20 HG13 0.01 0.10 0.06 -0.04 1.21 1.33 1bspA1 ILE 20 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1bspA1 ILE 20 HD13 0.00 -0.02 0.02 -0.04 0.88 0.83 1bspA1 SER 21 H 0.01 0.18 0.20 -0.55 8.46 8.30 1bspA1 SER 21 HA 0.02 0.26 0.78 -0.75 4.49 4.80 1bspA1 SER 21 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 1bspA1 SER 21 HB3 0.02 0.05 0.17 -0.04 3.93 4.12 1bspA1 ASP 22 H 0.03 0.22 0.18 -0.55 8.40 8.28 1bspA1 ASP 22 HA 0.01 0.21 0.54 -0.75 4.63 4.65 1bspA1 ASP 22 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.76 1bspA1 ASP 22 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 1bspA1 GLU 24 HA 0.10 -0.01 -1.79 -0.75 4.29 1.84 1bspA1 GLU 24 HB2 0.11 -0.03 0.05 -0.04 2.09 2.18 1bspA1 GLU 24 HB3 0.12 0.02 -0.02 -0.04 1.99 2.07 1bspA1 GLU 24 HG2 0.40 -0.01 -0.03 -0.04 2.34 2.65 1bspA1 GLU 24 HG3 0.12 0.05 -0.02 -0.04 2.34 2.45 1bspA1 PHE 25 H 0.21 0.27 0.27 -0.55 8.34 8.54 1bspA1 PHE 25 HA 0.01 0.05 0.31 -0.75 4.62 4.24 1bspA1 PHE 25 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 1bspA1 PHE 25 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 1bspA1 PHE 25 HD2 0.00 -0.00 0.01 -0.04 7.28 7.25 1bspA1 PHE 25 HE2 0.00 -0.02 0.02 -0.04 7.38 7.34 1bspA1 PHE 25 HZ 0.00 -0.02 0.02 -0.04 7.32 7.28 1bspA1 ASP 26 H 0.04 0.04 -1.12 -0.55 8.40 6.82 1bspA1 ASP 26 HA -0.08 0.09 0.50 -0.75 4.63 4.39 1bspA1 ASP 26 HB2 0.01 0.07 0.17 -0.04 2.71 2.92 1bspA1 ASP 26 HB3 -0.03 -0.07 0.00 -0.04 2.70 2.56 1bspA1 VAL 27 H -0.03 0.12 0.02 -0.55 8.24 7.80 1bspA1 VAL 27 HA -0.09 0.23 1.05 -0.75 4.13 4.57 1bspA1 VAL 27 HB -0.06 -0.04 0.09 -0.04 2.12 2.06 1bspA1 VAL 27 HG13 -0.08 -0.02 -0.28 -0.04 0.97 0.55 1bspA1 VAL 27 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 1bspA1 ARG 28 H -0.09 0.24 0.10 -0.55 8.46 8.15 1bspA1 ARG 28 HA -0.11 0.12 0.71 -0.75 4.34 4.31 1bspA1 ARG 28 HB2 -0.10 0.08 -0.01 -0.04 1.90 1.84 1bspA1 ARG 28 HB3 -0.08 0.01 0.19 -0.04 1.80 1.88 1bspA1 ARG 28 HG2 -0.08 -0.09 -0.15 -0.04 1.67 1.31 1bspA1 ARG 28 HG3 -0.06 0.03 -0.02 -0.04 1.67 1.58 1bspA1 ARG 28 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.11 1bspA1 ARG 28 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 1bspA1 THR 29 H -0.21 0.23 -0.04 -0.55 8.28 7.71 1bspA1 THR 29 HA -0.17 0.17 0.57 -0.75 4.39 4.21 1bspA1 THR 29 HB -0.49 -0.13 0.01 -0.04 4.32 3.67 1bspA1 THR 29 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.07 1bspA1 LYS 30 H -0.15 0.21 -0.02 -0.55 8.42 7.91 1bspA1 LYS 30 HA -0.18 0.20 0.45 -0.75 4.32 4.03 1bspA1 LYS 30 HB2 -0.06 -0.09 0.05 -0.04 1.87 1.73 1bspA1 LYS 30 HB3 -0.03 0.16 -0.08 -0.04 1.79 1.80 1bspA1 LYS 30 HG2 -0.08 -0.08 -0.03 -0.04 1.46 1.23 1bspA1 LYS 30 HG3 -0.04 0.04 -0.00 -0.04 1.46 1.42 1bspA1 LYS 30 HD2 -0.03 0.36 -0.01 -0.04 1.69 1.96 1bspA1 LYS 30 HD3 -0.10 -0.15 -0.20 -0.04 1.68 1.19 1bspA1 LYS 30 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1bspA1 LYS 30 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1bspA1 TRP 31 H -0.07 0.93 0.19 -0.55 7.97 8.47 1bspA1 TRP 31 HA -0.13 -0.01 0.43 -0.75 4.62 4.16 1bspA1 TRP 31 HB2 -0.06 -0.03 0.12 -0.04 3.23 3.22 1bspA1 TRP 31 HB3 -0.06 -0.03 -0.13 -0.04 3.23 2.96 1bspA1 TRP 31 HD1 -0.06 0.05 -0.22 -0.04 7.22 6.95 1bspA1 TRP 31 HE1 -0.05 0.00 0.01 -0.04 10.20 10.11 1bspA1 TRP 31 HE3 -0.15 0.12 -0.36 -0.04 7.59 7.15 1bspA1 TRP 31 HZ2 -0.18 -0.22 0.02 -0.04 7.44 7.01 1bspA1 TRP 31 HZ3 -0.23 0.13 -0.41 -0.04 7.13 6.59 1bspA1 TRP 31 HH2 -0.79 -0.06 -0.04 -0.04 7.19 6.26 1bspA1 ASP 32 H 0.19 0.32 0.30 -0.55 8.40 8.66 1bspA1 ASP 32 HA 0.05 0.06 0.55 -0.75 4.63 4.53 1bspA1 ASP 32 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1bspA1 ASP 32 HB3 0.07 0.18 0.26 -0.04 2.70 3.16 1bspA1 SER 33 H 0.07 0.17 0.11 -0.55 8.46 8.26 1bspA1 SER 33 HA 0.01 0.09 0.37 -0.75 4.49 4.21 1bspA1 SER 33 HB2 -0.02 0.14 0.17 -0.04 3.95 4.20 1bspA1 SER 33 HB3 0.02 -0.15 -0.40 -0.04 3.93 3.36 1bspA1 ASP 34 H 0.08 0.13 0.13 -0.55 8.40 8.20 1bspA1 ASP 34 HA 0.02 0.28 0.90 -0.75 4.63 5.08 1bspA1 ASP 34 HB2 0.03 0.04 0.19 -0.04 2.71 2.92 1bspA1 ASP 34 HB3 0.00 0.08 -0.02 -0.04 2.70 2.73 1bspA1 GLY 35 H 0.08 0.23 0.20 -0.55 8.43 8.40 1bspA1 GLY 35 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 1bspA1 GLY 35 HA3 0.03 0.13 0.47 -0.51 4.01 4.14 1bspA1 THR 36 H 0.13 -0.04 -0.44 -0.55 8.28 7.37 1bspA1 THR 36 HA 0.06 0.18 0.48 -0.75 4.39 4.35 1bspA1 THR 36 HB 0.14 0.09 0.10 -0.04 4.32 4.61 1bspA1 THR 36 HG23 0.08 0.02 -0.01 -0.04 1.22 1.27 1bspA1 PRO 37 HA -0.27 0.05 0.49 -0.51 4.44 4.20 1bspA1 PRO 37 HB2 -0.19 -0.00 0.02 -0.04 2.28 2.06 1bspA1 PRO 37 HB3 -0.21 0.08 0.03 -0.04 2.02 1.88 1bspA1 PRO 37 HG2 0.02 0.07 0.07 -0.04 2.03 2.14 1bspA1 PRO 37 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 1bspA1 PRO 37 HD2 0.07 0.09 0.21 -0.04 3.68 4.01 1bspA1 PRO 37 HD3 0.03 0.16 0.25 -0.04 3.65 4.05 1bspA1 ALA 38 H -0.60 0.58 0.33 -0.55 8.40 8.17 1bspA1 ALA 38 HA -0.63 0.01 0.75 -0.75 4.34 3.71 1bspA1 ALA 38 HB3 -1.75 -0.05 0.04 -0.04 1.41 -0.39 1bspA1 HIS 39 H 0.11 0.08 0.26 -0.55 8.41 8.31 1bspA1 HIS 39 HA 0.02 0.23 0.91 -0.75 4.63 5.03 1bspA1 HIS 39 HB2 0.10 -0.08 0.10 -0.04 3.26 3.34 1bspA1 HIS 39 HB3 0.05 0.05 0.12 -0.04 3.20 3.38 1bspA1 HIS 39 HD2 0.13 -0.05 0.04 -0.04 6.97 7.05 1bspA1 HIS 39 HE1 0.02 0.04 -0.06 -0.04 7.75 7.71 1bspA1 THR 40 H 0.08 0.15 0.26 -0.55 8.28 8.21 1bspA1 THR 40 HA 0.05 0.23 1.34 -0.75 4.39 5.26 1bspA1 THR 40 HB -0.10 0.07 0.09 -0.04 4.32 4.33 1bspA1 THR 40 HG23 -0.48 -0.03 -0.28 -0.04 1.22 0.40 1bspA1 LEU 41 H 0.02 0.52 0.41 -0.55 8.37 8.78 1bspA1 LEU 41 HA 0.03 0.19 0.41 -0.75 4.35 4.22 1bspA1 LEU 41 HB2 0.04 -0.11 0.05 -0.04 1.64 1.58 1bspA1 LEU 41 HB3 0.03 0.15 -0.03 -0.04 1.64 1.75 1bspA1 LEU 41 HG 0.05 -0.10 -0.22 -0.04 1.64 1.33 1bspA1 LEU 41 HD13 0.04 0.04 -0.03 -0.04 0.93 0.94 1bspA1 LEU 41 HD23 0.02 0.03 -0.16 -0.04 0.89 0.75 1bspA1 SER 42 H 0.02 0.42 0.28 -0.55 8.46 8.64 1bspA1 SER 42 HA 0.05 0.26 0.94 -0.75 4.49 4.99 1bspA1 SER 42 HB2 0.06 0.02 -0.10 -0.04 3.95 3.89 1bspA1 SER 42 HB3 0.04 -0.11 -0.23 -0.04 3.93 3.60 1bspA1 VAL 43 H 0.03 0.63 0.36 -0.55 8.24 8.71 1bspA1 VAL 43 HA 0.01 0.18 0.82 -0.75 4.13 4.38 1bspA1 VAL 43 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 1bspA1 VAL 43 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1bspA1 VAL 43 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69 1bspA1 ILE 44 H 0.00 0.21 0.19 -0.55 8.25 8.10 1bspA1 ILE 44 HA 0.01 0.30 1.18 -0.75 4.18 4.91 1bspA1 ILE 44 HB -0.00 0.00 0.13 -0.04 1.89 1.97 1bspA1 ILE 44 HG12 0.00 0.02 -0.06 -0.04 1.49 1.42 1bspA1 ILE 44 HG13 0.00 -0.07 -0.21 -0.04 1.21 0.89 1bspA1 ILE 44 HG23 -0.01 0.01 0.00 -0.04 0.93 0.89 1bspA1 ILE 44 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 1bspA1 SER 45 H -0.00 0.53 0.39 -0.55 8.46 8.84 1bspA1 SER 45 HA -0.01 0.22 0.61 -0.75 4.49 4.55 1bspA1 SER 45 HB2 -0.02 -0.07 -0.00 -0.04 3.95 3.82 1bspA1 SER 45 HB3 -0.02 0.07 0.03 -0.04 3.93 3.96 1bspA1 LYS 46 H 0.00 0.53 0.27 -0.55 8.42 8.67 1bspA1 LYS 46 HA -0.00 0.23 0.94 -0.75 4.32 4.73 1bspA1 LYS 46 HB2 0.03 -0.10 -0.04 -0.04 1.87 1.72 1bspA1 LYS 46 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 1bspA1 LYS 46 HG2 0.00 0.04 -0.45 -0.04 1.46 1.02 1bspA1 LYS 46 HG3 -0.00 -0.07 -0.13 -0.04 1.46 1.22 1bspA1 LYS 46 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1bspA1 LYS 46 HD3 -0.01 0.15 0.09 -0.04 1.68 1.87 1bspA1 LYS 46 HE2 -0.01 0.08 -0.09 -0.04 2.99 2.93 1bspA1 LYS 46 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.81 1bspA1 GLN 47 H -0.00 0.28 0.19 -0.55 8.47 8.39 1bspA1 GLN 47 HA 0.01 0.30 1.00 -0.75 4.36 4.91 1bspA1 GLN 47 HB2 -0.04 0.02 -0.20 -0.04 2.15 1.89 1bspA1 GLN 47 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.91 1bspA1 GLN 47 HG2 -0.08 -0.00 -0.43 -0.04 2.40 1.85 1bspA1 GLN 47 HG3 -0.08 0.00 -0.16 -0.04 2.39 2.12 1bspA1 GLN 47 HE21 -0.07 0.00 -0.11 -0.04 6.97 6.75 1bspA1 GLN 47 HE22 -0.08 -0.01 -0.14 -0.04 7.69 7.42 1bspA1 MET 48 H 0.01 0.62 0.34 -0.55 8.47 8.89 1bspA1 MET 48 HA -0.14 0.16 0.88 -0.75 4.52 4.67 1bspA1 MET 48 HB2 0.09 -0.04 0.12 -0.04 2.15 2.28 1bspA1 MET 48 HB3 -0.28 0.04 0.01 -0.04 2.03 1.76 1bspA1 MET 48 HG2 0.09 0.06 -0.06 -0.04 2.63 2.68 1bspA1 MET 48 HG3 0.12 -0.04 -0.32 -0.04 2.56 2.27 1bspA1 MET 48 HE3 0.26 -0.01 -0.13 -0.04 2.10 2.18 1bspA1 ARG 49 H -0.37 0.22 0.17 -0.55 8.46 7.93 1bspA1 ARG 49 HA -0.24 0.30 1.16 -0.75 4.34 4.80 1bspA1 ARG 49 HB2 -0.15 -0.01 0.07 -0.04 1.90 1.77 1bspA1 ARG 49 HB3 -0.10 0.03 -0.02 -0.04 1.80 1.67 1bspA1 ARG 49 HG2 -0.11 0.03 -0.12 -0.04 1.67 1.43 1bspA1 ARG 49 HG3 -0.12 -0.06 -0.31 -0.04 1.67 1.13 1bspA1 ARG 49 HD2 -0.07 0.01 -0.10 -0.04 3.22 3.01 1bspA1 ARG 49 HD3 -0.07 0.00 -0.06 -0.04 3.22 3.04 1bspA1 PHE 50 H 0.07 0.82 0.42 -0.55 8.34 9.10 1bspA1 PHE 50 HA 0.06 0.20 1.01 -0.75 4.62 5.14 1bspA1 PHE 50 HB2 0.20 0.01 0.16 -0.04 3.15 3.48 1bspA1 PHE 50 HB3 0.08 -0.06 0.09 -0.04 3.06 3.14 1bspA1 PHE 50 HD2 0.11 0.10 -0.08 -0.04 7.28 7.36 1bspA1 PHE 50 HE2 0.03 0.02 -0.17 -0.04 7.38 7.23 1bspA1 PHE 50 HZ 0.09 -0.07 -0.09 -0.04 7.32 7.21 1bspA1 ASP 51 H 0.17 0.19 0.15 -0.55 8.40 8.37 1bspA1 ASP 51 HA 0.10 0.15 0.68 -0.75 4.63 4.82 1bspA1 ASP 51 HB2 0.06 0.09 0.14 -0.04 2.71 2.95 1bspA1 ASP 51 HB3 0.07 0.01 0.06 -0.04 2.70 2.79 1bspA1 ASN 52 H 0.16 -0.01 -0.38 -0.55 8.53 7.76 1bspA1 ASN 52 HA 0.02 0.06 0.26 -0.75 4.76 4.35 1bspA1 ASN 52 HB2 0.03 0.31 -0.42 -0.04 2.88 2.76 1bspA1 ASN 52 HB3 -0.01 -0.03 0.16 -0.04 2.79 2.87 1bspA1 ASN 52 HD21 0.02 -0.12 -0.13 -0.04 7.03 6.76 1bspA1 ASN 52 HD22 0.05 0.77 -0.06 -0.04 7.74 8.46 1bspA1 SER 53 H 0.07 -0.03 -0.32 -0.55 8.46 7.63 1bspA1 SER 53 HA 0.02 0.18 0.53 -0.75 4.49 4.46 1bspA1 SER 53 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1bspA1 SER 53 HB3 0.04 0.04 0.01 -0.04 3.93 3.99 1bspA1 GLU 54 H 0.02 0.13 -0.30 -0.55 8.60 7.91 1bspA1 GLU 54 HA -0.01 0.15 0.40 -0.75 4.29 4.08 1bspA1 GLU 54 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1bspA1 GLU 54 HB3 0.03 0.15 -0.11 -0.04 1.99 2.02 1bspA1 GLU 54 HG2 0.07 -0.10 -0.18 -0.04 2.34 2.09 1bspA1 GLU 54 HG3 0.02 0.02 -0.40 -0.04 2.34 1.94 1bspA1 VAL 55 H -0.04 0.24 0.08 -0.55 8.24 7.97 1bspA1 VAL 55 HA -0.14 0.13 0.46 -0.75 4.13 3.83 1bspA1 VAL 55 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 1bspA1 VAL 55 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 1bspA1 VAL 55 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 1bspA1 PRO 56 HA -0.33 0.01 0.57 -0.51 4.44 4.18 1bspA1 PRO 56 HB2 -1.31 -0.03 0.01 -0.04 2.28 0.91 1bspA1 PRO 56 HB3 -1.61 0.06 0.03 -0.04 2.02 0.45 1bspA1 PRO 56 HG2 -0.43 -0.02 0.08 -0.04 2.03 1.63 1bspA1 PRO 56 HG3 -0.49 0.07 0.05 -0.04 2.03 1.62 1bspA1 PRO 56 HD2 -0.29 0.06 0.19 -0.04 3.68 3.59 1bspA1 PRO 56 HD3 -0.29 0.24 0.21 -0.04 3.65 3.76 1bspA1 ILE 57 H 0.02 0.34 0.21 -0.55 8.25 8.27 1bspA1 ILE 57 HA 0.16 0.08 0.66 -0.75 4.18 4.32 1bspA1 ILE 57 HB -0.03 0.03 -0.32 -0.04 1.89 1.53 1bspA1 ILE 57 HG12 -0.12 0.23 -0.00 -0.04 1.49 1.55 1bspA1 ILE 57 HG13 -0.12 -0.09 0.13 -0.04 1.21 1.08 1bspA1 ILE 57 HG23 -0.16 0.05 -0.14 -0.04 0.93 0.64 1bspA1 ILE 57 HD13 -0.86 -0.02 -0.03 -0.04 0.88 -0.07 1bspA1 LEU 58 H 0.18 0.12 0.12 -0.55 8.37 8.24 1bspA1 LEU 58 HA 0.02 -0.01 0.64 -0.75 4.35 4.25 1bspA1 LEU 58 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 1bspA1 LEU 58 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 1bspA1 LEU 58 HG -0.42 -0.03 -0.02 -0.04 1.64 1.13 1bspA1 LEU 58 HD13 -0.54 0.02 -0.05 -0.04 0.93 0.32 1bspA1 LEU 58 HD23 -0.86 -0.01 -0.09 -0.04 0.89 -0.10 1bspA1 THR 59 H 0.06 -0.01 0.29 -0.55 8.28 8.08 1bspA1 THR 59 HA 0.35 0.28 0.95 -0.75 4.39 5.22 1bspA1 THR 59 HB 0.51 0.14 0.20 -0.04 4.32 5.13 1bspA1 THR 59 HG23 0.27 0.05 -0.19 -0.04 1.22 1.31 1bspA1 THR 60 H 0.01 -0.08 0.20 -0.55 8.28 7.86 1bspA1 THR 60 HA 0.01 0.29 0.60 -0.75 4.39 4.54 1bspA1 THR 60 HB 0.02 0.11 0.14 -0.04 4.32 4.55 1bspA1 THR 60 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 1bspA1 LYS 61 H 0.05 0.18 -0.30 -0.55 8.42 7.79 1bspA1 LYS 61 HA 0.02 0.17 0.59 -0.75 4.32 4.34 1bspA1 LYS 61 HB2 0.08 0.13 -0.16 -0.04 1.87 1.88 1bspA1 LYS 61 HB3 -0.00 -0.12 -0.10 -0.04 1.79 1.53 1bspA1 LYS 61 HG2 0.04 0.15 -0.18 -0.04 1.46 1.44 1bspA1 LYS 61 HG3 0.06 -0.04 0.06 -0.04 1.46 1.50 1bspA1 LYS 61 HD2 0.30 -0.02 0.02 -0.04 1.69 1.95 1bspA1 LYS 61 HD3 0.41 0.03 -0.01 -0.04 1.68 2.07 1bspA1 LYS 61 HE2 -0.03 -0.11 -0.06 -0.04 2.99 2.75 1bspA1 LYS 61 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 1bspA1 LYS 62 H -0.16 0.19 0.07 -0.55 8.42 7.96 1bspA1 LYS 62 HA -0.36 0.15 0.60 -0.75 4.32 3.95 1bspA1 LYS 62 HB2 -1.45 0.03 0.01 -0.04 1.87 0.42 1bspA1 LYS 62 HB3 -0.32 -0.03 0.04 -0.04 1.79 1.45 1bspA1 LYS 62 HG2 -0.09 -0.05 -0.46 -0.04 1.46 0.82 1bspA1 LYS 62 HG3 -0.35 0.04 0.00 -0.04 1.46 1.11 1bspA1 LYS 62 HD2 -0.18 0.04 -0.05 -0.04 1.69 1.46 1bspA1 LYS 62 HD3 -0.14 -0.03 -0.09 -0.04 1.68 1.38 1bspA1 LYS 62 HE2 -0.02 -0.08 -0.14 -0.04 2.99 2.72 1bspA1 LYS 62 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 1bspA1 VAL 63 H 0.30 0.24 0.19 -0.55 8.24 8.42 1bspA1 VAL 63 HA 0.11 0.19 0.82 -0.75 4.13 4.49 1bspA1 VAL 63 HB 0.07 0.01 0.09 -0.04 2.12 2.25 1bspA1 VAL 63 HG13 0.06 0.00 -0.23 -0.04 0.97 0.76 1bspA1 VAL 63 HG23 0.11 0.03 -0.09 -0.04 0.95 0.96 1bspA1 ALA 64 H 0.17 0.21 0.06 -0.55 8.40 8.30 1bspA1 ALA 64 HA -0.00 0.14 0.54 -0.75 4.34 4.27 1bspA1 ALA 64 HB3 0.15 0.02 0.15 -0.04 1.41 1.68 1bspA1 TRP 65 H 0.17 0.57 0.06 -0.55 7.97 8.22 1bspA1 TRP 65 HA -0.36 0.05 0.25 -0.75 4.62 3.81 1bspA1 TRP 65 HB2 -0.53 0.04 0.00 -0.04 3.23 2.71 1bspA1 TRP 65 HB3 -0.80 0.06 0.06 -0.04 3.23 2.51 1bspA1 TRP 65 HD1 0.13 0.15 0.15 -0.04 7.22 7.61 1bspA1 TRP 65 HE1 0.18 0.06 0.07 -0.04 10.20 10.47 1bspA1 TRP 65 HE3 0.12 -0.01 -0.33 -0.04 7.59 7.32 1bspA1 TRP 65 HZ2 0.10 0.09 0.09 -0.04 7.44 7.68 1bspA1 TRP 65 HZ3 0.17 0.14 -0.17 -0.04 7.13 7.23 1bspA1 TRP 65 HH2 0.13 0.18 0.08 -0.04 7.19 7.54 1bspA1 LYS 66 H -1.17 0.14 -0.09 -0.55 8.42 6.75 1bspA1 LYS 66 HA -0.27 0.12 0.36 -0.75 4.32 3.77 1bspA1 LYS 66 HB2 -0.73 -0.06 0.09 -0.04 1.87 1.14 1bspA1 LYS 66 HB3 -0.34 0.08 -0.07 -0.04 1.79 1.41 1bspA1 LYS 66 HG2 -0.69 0.08 0.05 -0.04 1.46 0.86 1bspA1 LYS 66 HG3 -2.28 -0.04 0.06 -0.04 1.46 -0.84 1bspA1 LYS 66 HD2 -0.41 -0.02 0.02 -0.04 1.69 1.24 1bspA1 LYS 66 HD3 -0.25 0.03 0.00 -0.04 1.68 1.42 1bspA1 LYS 66 HE2 -0.04 0.08 0.03 -0.04 2.99 3.01 1bspA1 LYS 66 HE3 -0.10 -0.01 0.04 -0.04 2.99 2.87 1bspA1 THR 67 H -0.09 0.14 -0.24 -0.55 8.28 7.54 1bspA1 THR 67 HA 0.06 0.10 0.47 -0.75 4.39 4.27 1bspA1 THR 67 HB 0.35 0.09 0.08 -0.04 4.32 4.80 1bspA1 THR 67 HG23 0.23 -0.00 -0.01 -0.04 1.22 1.40 1bspA1 ALA 68 H -0.01 0.45 -0.13 -0.55 8.40 8.17 1bspA1 ALA 68 HA -0.69 -0.01 0.37 -0.75 4.34 3.25 1bspA1 ALA 68 HB3 -0.27 0.05 0.11 -0.04 1.41 1.25 1bspA1 ILE 69 H 0.04 0.46 -0.21 -0.55 8.25 7.99 1bspA1 ILE 69 HA -0.17 0.04 0.37 -0.75 4.18 3.67 1bspA1 ILE 69 HB -0.06 0.11 0.09 -0.04 1.89 1.99 1bspA1 ILE 69 HG12 -0.28 -0.02 -0.05 -0.04 1.49 1.09 1bspA1 ILE 69 HG13 0.24 0.16 0.03 -0.04 1.21 1.59 1bspA1 ILE 69 HG23 -0.71 -0.00 -0.12 -0.04 0.93 0.06 1bspA1 ILE 69 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.76 1bspA1 LYS 70 H 0.02 0.48 -0.10 -0.55 8.42 8.27 1bspA1 LYS 70 HA 0.06 0.02 0.42 -0.75 4.32 4.07 1bspA1 LYS 70 HB2 0.07 0.01 0.15 -0.04 1.87 2.06 1bspA1 LYS 70 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1bspA1 LYS 70 HG2 0.03 -0.07 0.06 -0.04 1.46 1.44 1bspA1 LYS 70 HG3 -0.01 0.30 0.11 -0.04 1.46 1.83 1bspA1 LYS 70 HD2 -0.00 -0.12 -0.07 -0.04 1.69 1.45 1bspA1 LYS 70 HD3 -0.00 0.19 0.01 -0.04 1.68 1.85 1bspA1 LYS 70 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1bspA1 LYS 70 HE3 -0.05 -0.11 -0.06 -0.04 2.99 2.73 1bspA1 GLU 71 H 0.19 0.62 -0.13 -0.55 8.60 8.73 1bspA1 GLU 71 HA 0.35 0.01 0.41 -0.75 4.29 4.30 1bspA1 GLU 71 HB2 0.47 0.06 0.09 -0.04 2.09 2.67 1bspA1 GLU 71 HB3 0.40 0.09 0.05 -0.04 1.99 2.49 1bspA1 GLU 71 HG2 0.43 -0.05 -0.01 -0.04 2.34 2.67 1bspA1 GLU 71 HG3 0.50 -0.04 -0.04 -0.04 2.34 2.73 1bspA1 LEU 72 H 0.11 0.53 -0.17 -0.55 8.37 8.30 1bspA1 LEU 72 HA 0.20 -0.03 0.36 -0.75 4.35 4.12 1bspA1 LEU 72 HB2 -0.09 0.12 0.14 -0.04 1.64 1.76 1bspA1 LEU 72 HB3 -0.09 0.16 0.20 -0.04 1.64 1.87 1bspA1 LEU 72 HG -0.08 -0.05 -0.22 -0.04 1.64 1.25 1bspA1 LEU 72 HD13 -0.39 -0.02 -0.02 -0.04 0.93 0.46 1bspA1 LEU 72 HD23 -0.34 0.04 -0.05 -0.04 0.89 0.50 1bspA1 LEU 73 H 0.08 0.68 -0.14 -0.55 8.37 8.44 1bspA1 LEU 73 HA 0.12 -0.02 0.34 -0.75 4.35 4.03 1bspA1 LEU 73 HB2 0.12 0.12 0.10 -0.04 1.64 1.93 1bspA1 LEU 73 HB3 0.11 -0.03 -0.04 -0.04 1.64 1.65 1bspA1 LEU 73 HG -0.06 0.13 0.01 -0.04 1.64 1.68 1bspA1 LEU 73 HD13 0.08 -0.02 -0.20 -0.04 0.93 0.75 1bspA1 LEU 73 HD23 0.04 0.01 -0.12 -0.04 0.89 0.77 1bspA1 TRP 74 H 0.34 0.51 -0.25 -0.55 7.97 8.03 1bspA1 TRP 74 HA 0.04 -0.03 0.42 -0.75 4.62 4.30 1bspA1 TRP 74 HB2 0.01 0.05 0.09 -0.04 3.23 3.34 1bspA1 TRP 74 HB3 -0.01 0.15 0.20 -0.04 3.23 3.53 1bspA1 TRP 74 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.14 1bspA1 TRP 74 HE1 -0.01 0.10 -0.09 -0.04 10.20 10.15 1bspA1 TRP 74 HE3 -0.27 0.07 -0.00 -0.04 7.59 7.35 1bspA1 TRP 74 HZ2 -0.08 -0.12 -0.76 -0.04 7.44 6.44 1bspA1 TRP 74 HZ3 -1.40 -0.02 -0.09 -0.04 7.13 5.57 1bspA1 TRP 74 HH2 -0.48 0.00 -0.18 -0.04 7.19 6.49 1bspA1 ILE 75 H 0.14 0.58 -0.16 -0.55 8.25 8.27 1bspA1 ILE 75 HA -0.54 -0.01 0.55 -0.75 4.18 3.43 1bspA1 ILE 75 HB 0.21 0.11 0.19 -0.04 1.89 2.36 1bspA1 ILE 75 HG12 -0.50 -0.14 0.03 -0.04 1.49 0.83 1bspA1 ILE 75 HG13 -0.17 0.07 0.03 -0.04 1.21 1.10 1bspA1 ILE 75 HG23 -0.22 -0.03 -0.18 -0.04 0.93 0.46 1bspA1 ILE 75 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1bspA1 TRP 76 H 0.40 0.71 0.15 -0.55 7.97 8.68 1bspA1 TRP 76 HA 0.10 0.09 0.50 -0.75 4.62 4.56 1bspA1 TRP 76 HB2 0.14 0.07 0.04 -0.04 3.23 3.44 1bspA1 TRP 76 HB3 0.31 0.01 -0.08 -0.04 3.23 3.43 1bspA1 TRP 76 HD1 0.01 0.04 0.05 -0.04 7.22 7.28 1bspA1 TRP 76 HE1 0.26 -0.03 -0.09 -0.04 10.20 10.30 1bspA1 TRP 76 HE3 0.05 0.03 -0.04 -0.04 7.59 7.58 1bspA1 TRP 76 HZ2 0.35 -0.02 -0.16 -0.04 7.44 7.56 1bspA1 TRP 76 HZ3 0.10 0.03 -0.09 -0.04 7.13 7.13 1bspA1 TRP 76 HH2 0.29 -0.02 -0.12 -0.04 7.19 7.30 1bspA1 GLN 77 H 0.27 0.31 0.03 -0.55 8.47 8.54 1bspA1 GLN 77 HA 0.55 0.16 0.78 -0.75 4.36 5.09 1bspA1 GLN 77 HB2 -0.05 -0.08 0.04 -0.04 2.15 2.02 1bspA1 GLN 77 HB3 0.12 0.02 0.14 -0.04 2.02 2.25 1bspA1 GLN 77 HG2 0.26 0.01 -0.19 -0.04 2.40 2.44 1bspA1 GLN 77 HG3 -0.17 -0.03 -0.08 -0.04 2.39 2.07 1bspA1 GLN 77 HE21 0.05 0.22 0.02 -0.04 6.97 7.22 1bspA1 GLN 77 HE22 -0.35 0.15 0.09 -0.04 7.69 7.53 1bspA1 LEU 78 H 0.14 0.53 0.13 -0.55 8.37 8.62 1bspA1 LEU 78 HA 0.08 0.07 0.46 -0.75 4.35 4.22 1bspA1 LEU 78 HB2 0.11 0.08 0.13 -0.04 1.64 1.92 1bspA1 LEU 78 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 1bspA1 LEU 78 HG 0.17 0.04 -0.09 -0.04 1.64 1.72 1bspA1 LEU 78 HD13 0.24 -0.03 -0.05 -0.04 0.93 1.05 1bspA1 LEU 78 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 1bspA1 LYS 79 H -0.02 0.08 -0.54 -0.55 8.42 7.39 1bspA1 LYS 79 HA -0.18 0.36 0.37 -0.75 4.32 4.11 1bspA1 LYS 79 HB2 -0.07 0.12 0.02 -0.04 1.87 1.91 1bspA1 LYS 79 HB3 -0.13 -0.03 0.07 -0.04 1.79 1.66 1bspA1 LYS 79 HG2 -0.01 -0.03 -0.15 -0.04 1.46 1.23 1bspA1 LYS 79 HG3 0.12 0.07 -0.74 -0.04 1.46 0.86 1bspA1 LYS 79 HD2 -0.02 0.01 -0.13 -0.04 1.69 1.52 1bspA1 LYS 79 HD3 -0.03 -0.05 -0.22 -0.04 1.68 1.35 1bspA1 LYS 79 HE2 0.26 -0.04 0.00 -0.04 2.99 3.18 1bspA1 LYS 79 HE3 0.41 0.20 -0.01 -0.04 2.99 3.55 1bspA1 SER 80 H -0.41 0.49 0.09 -0.55 8.46 8.08 1bspA1 SER 80 HA -0.09 0.27 0.94 -0.75 4.49 4.86 1bspA1 SER 80 HB2 0.11 -0.22 0.13 -0.04 3.95 3.93 1bspA1 SER 80 HB3 0.03 0.19 -0.15 -0.04 3.93 3.97 1bspA1 ASN 81 H 0.05 0.23 0.13 -0.55 8.53 8.39 1bspA1 ASN 81 HA -0.18 0.18 0.76 -0.75 4.76 4.76 1bspA1 ASN 81 HB2 0.06 -0.14 0.16 -0.04 2.88 2.92 1bspA1 ASN 81 HB3 0.08 0.06 0.05 -0.04 2.79 2.95 1bspA1 ASN 81 HD21 0.12 -0.04 0.03 -0.04 7.03 7.11 1bspA1 ASN 81 HD22 -0.03 0.53 0.23 -0.04 7.74 8.43 1bspA1 ASP 82 H 0.26 0.09 -0.08 -0.55 8.40 8.11 1bspA1 ASP 82 HA 0.22 0.19 0.69 -0.75 4.63 4.98 1bspA1 ASP 82 HB2 0.17 0.06 0.08 -0.04 2.71 2.98 1bspA1 ASP 82 HB3 0.25 -0.05 0.14 -0.04 2.70 3.00 1bspA1 VAL 83 H 0.21 0.78 0.34 -0.55 8.24 9.02 1bspA1 VAL 83 HA -0.15 0.03 0.28 -0.75 4.13 3.54 1bspA1 VAL 83 HB 0.11 0.09 0.04 -0.04 2.12 2.31 1bspA1 VAL 83 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 1bspA1 VAL 83 HG23 0.26 0.06 -0.10 -0.04 0.95 1.12 1bspA1 ASN 84 H 0.09 0.15 -0.20 -0.55 8.53 8.02 1bspA1 ASN 84 HA 0.01 0.11 0.44 -0.75 4.76 4.56 1bspA1 ASN 84 HB2 0.07 -0.04 0.06 -0.04 2.88 2.93 1bspA1 ASN 84 HB3 0.04 0.06 0.01 -0.04 2.79 2.85 1bspA1 ASN 84 HD21 0.06 0.09 0.03 -0.04 7.03 7.17 1bspA1 ASN 84 HD22 0.07 -0.01 0.03 -0.04 7.74 7.79 1bspA1 ASP 85 H 0.10 0.14 -0.19 -0.55 8.40 7.90 1bspA1 ASP 85 HA 0.04 0.08 0.31 -0.75 4.63 4.30 1bspA1 ASP 85 HB2 0.32 0.10 0.09 -0.04 2.71 3.18 1bspA1 ASP 85 HB3 0.20 0.05 -0.02 -0.04 2.70 2.89 1bspA1 LEU 86 H -0.36 0.24 -0.31 -0.55 8.37 7.39 1bspA1 LEU 86 HA -0.42 0.04 0.32 -0.75 4.35 3.55 1bspA1 LEU 86 HB2 -2.47 0.01 0.01 -0.04 1.64 -0.86 1bspA1 LEU 86 HB3 -0.85 0.13 0.03 -0.04 1.64 0.90 1bspA1 LEU 86 HG -0.38 0.01 -0.18 -0.04 1.64 1.04 1bspA1 LEU 86 HD13 -0.31 -0.01 -0.08 -0.04 0.93 0.49 1bspA1 LEU 86 HD23 -1.10 -0.02 -0.14 -0.04 0.89 -0.41 1bspA1 ASN 87 H -0.20 0.39 -0.34 -0.55 8.53 7.84 1bspA1 ASN 87 HA -0.39 0.25 0.58 -0.75 4.76 4.44 1bspA1 ASN 87 HB2 -0.08 0.09 0.29 -0.04 2.88 3.14 1bspA1 ASN 87 HB3 -0.10 -0.06 0.02 -0.04 2.79 2.61 1bspA1 ASN 87 HD21 0.24 -0.07 0.01 -0.04 7.03 7.17 1bspA1 ASN 87 HD22 0.13 -0.00 0.00 -0.04 7.74 7.82 1bspA1 MET 88 H -0.08 0.56 -0.05 -0.55 8.47 8.36 1bspA1 MET 88 HA -0.03 0.03 0.46 -0.75 4.52 4.23 1bspA1 MET 88 HB2 -0.01 0.16 0.12 -0.04 2.15 2.39 1bspA1 MET 88 HB3 0.00 -0.04 0.09 -0.04 2.03 2.05 1bspA1 MET 88 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1bspA1 MET 88 HG3 -0.01 0.09 0.01 -0.04 2.56 2.61 1bspA1 MET 88 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1bspA1 MET 89 H -0.10 0.25 -0.67 -0.55 8.47 7.40 1bspA1 MET 89 HA -0.01 0.09 0.66 -0.75 4.52 4.50 1bspA1 MET 89 HB2 -0.09 0.16 0.07 -0.04 2.15 2.25 1bspA1 MET 89 HB3 -0.01 -0.10 0.13 -0.04 2.03 2.02 1bspA1 MET 89 HG2 0.03 -0.02 -0.04 -0.04 2.63 2.56 1bspA1 MET 89 HG3 -0.04 0.26 -0.03 -0.04 2.56 2.72 1bspA1 MET 89 HE3 0.13 -0.02 -0.06 -0.04 2.10 2.10 1bspA1 GLY 90 H -0.10 0.49 -0.47 -0.55 8.43 7.81 1bspA1 GLY 90 HA2 -0.07 0.05 0.28 -0.51 4.01 3.76 1bspA1 GLY 90 HA3 -0.03 0.04 0.46 -0.51 4.01 3.97 1bspA1 VAL 91 H -0.19 0.44 0.05 -0.55 8.24 7.99 1bspA1 VAL 91 HA -0.04 0.12 0.95 -0.75 4.13 4.41 1bspA1 VAL 91 HB -0.12 0.14 -0.03 -0.04 2.12 2.06 1bspA1 VAL 91 HG13 0.11 -0.06 -0.11 -0.04 0.97 0.87 1bspA1 VAL 91 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 1bspA1 HIS 92 H 0.05 0.13 0.14 -0.55 8.41 8.19 1bspA1 HIS 92 HA 0.00 0.24 0.90 -0.75 4.63 5.02 1bspA1 HIS 92 HB2 -0.02 0.04 0.03 -0.04 3.26 3.27 1bspA1 HIS 92 HB3 -0.02 -0.02 0.16 -0.04 3.20 3.27 1bspA1 HIS 92 HD2 -0.01 -0.08 0.07 -0.04 6.97 6.91 1bspA1 HIS 92 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.68 1bspA1 ILE 93 H 0.04 0.12 0.02 -0.55 8.25 7.88 1bspA1 ILE 93 HA -0.10 0.17 0.39 -0.75 4.18 3.89 1bspA1 ILE 93 HB -0.28 0.05 0.17 -0.04 1.89 1.79 1bspA1 ILE 93 HG12 0.08 -0.06 0.01 -0.04 1.49 1.48 1bspA1 ILE 93 HG13 -0.42 0.05 -0.19 -0.04 1.21 0.61 1bspA1 ILE 93 HG23 -0.04 -0.01 0.04 -0.04 0.93 0.88 1bspA1 ILE 93 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.81 1bspA1 TRP 94 H 0.16 0.08 -0.65 -0.55 7.97 7.01 1bspA1 TRP 94 HA 0.42 0.25 0.85 -0.75 4.62 5.38 1bspA1 TRP 94 HB2 -0.09 0.02 -0.14 -0.04 3.23 2.98 1bspA1 TRP 94 HB3 0.20 0.03 -0.02 -0.04 3.23 3.39 1bspA1 TRP 94 HD1 -0.12 -0.05 -0.25 -0.04 7.22 6.76 1bspA1 TRP 94 HE1 0.14 -0.01 -0.11 -0.04 10.20 10.17 1bspA1 TRP 94 HE3 0.30 -0.01 -0.03 -0.04 7.59 7.81 1bspA1 TRP 94 HZ2 0.08 -0.03 -0.05 -0.04 7.44 7.40 1bspA1 TRP 94 HZ3 -0.53 0.04 -0.06 -0.04 7.13 6.53 1bspA1 TRP 94 HH2 -0.13 -0.03 -0.04 -0.04 7.19 6.94 1bspA1 ASP 95 H 0.12 0.30 -0.01 -0.55 8.40 8.27 1bspA1 ASP 95 HA 0.15 0.07 0.35 -0.75 4.63 4.45 1bspA1 ASP 95 HB2 0.03 0.07 0.12 -0.04 2.71 2.90 1bspA1 ASP 95 HB3 0.05 0.05 0.07 -0.04 2.70 2.83 1bspA1 GLN 96 H -0.13 0.08 -0.37 -0.55 8.47 7.50 1bspA1 GLN 96 HA -0.19 0.11 0.36 -0.75 4.36 3.89 1bspA1 GLN 96 HB2 -0.55 0.04 0.08 -0.04 2.15 1.68 1bspA1 GLN 96 HB3 -0.38 -0.04 0.02 -0.04 2.02 1.59 1bspA1 GLN 96 HG2 -0.84 -0.08 -0.19 -0.04 2.40 1.24 1bspA1 GLN 96 HG3 -2.35 0.08 -0.31 -0.04 2.39 -0.24 1bspA1 GLN 96 HE21 -0.47 -0.02 -0.03 -0.04 6.97 6.41 1bspA1 GLN 96 HE22 -0.94 0.05 -0.04 -0.04 7.69 6.71 1bspA1 TRP 97 H 0.25 0.35 -0.57 -0.55 7.97 7.45 1bspA1 TRP 97 HA 0.10 0.22 0.78 -0.75 4.62 4.97 1bspA1 TRP 97 HB2 0.33 0.03 -0.01 -0.04 3.23 3.54 1bspA1 TRP 97 HB3 0.22 -0.05 0.08 -0.04 3.23 3.44 1bspA1 TRP 97 HD1 0.11 0.12 0.08 -0.04 7.22 7.48 1bspA1 TRP 97 HE1 0.08 0.00 0.01 -0.04 10.20 10.25 1bspA1 TRP 97 HE3 0.19 -0.01 -0.02 -0.04 7.59 7.71 1bspA1 TRP 97 HZ2 0.03 0.00 -0.01 -0.04 7.44 7.42 1bspA1 TRP 97 HZ3 -0.75 0.09 0.04 -0.04 7.13 6.47 1bspA1 TRP 97 HH2 -0.16 -0.05 -0.01 -0.04 7.19 6.93 1bspA1 LYS 98 H 0.17 0.39 -0.17 -0.55 8.42 8.26 1bspA1 LYS 98 HA 0.21 0.00 0.36 -0.75 4.32 4.14 1bspA1 LYS 98 HB2 0.15 -0.12 0.14 -0.04 1.87 2.00 1bspA1 LYS 98 HB3 0.09 0.11 0.22 -0.04 1.79 2.17 1bspA1 LYS 98 HG2 0.09 0.19 -0.10 -0.04 1.46 1.59 1bspA1 LYS 98 HG3 0.12 -0.02 0.02 -0.04 1.46 1.55 1bspA1 LYS 98 HD2 0.09 -0.08 0.02 -0.04 1.69 1.68 1bspA1 LYS 98 HD3 0.07 0.04 0.02 -0.04 1.68 1.77 1bspA1 LYS 98 HE2 0.06 0.07 0.00 -0.04 2.99 3.08 1bspA1 LYS 98 HE3 0.08 -0.08 0.07 -0.04 2.99 3.02 1bspA1 GLN 99 H 0.13 0.61 0.30 -0.55 8.47 8.97 1bspA1 GLN 99 HA 0.07 0.16 0.50 -0.75 4.36 4.34 1bspA1 GLN 99 HB2 0.06 0.04 0.18 -0.04 2.15 2.39 1bspA1 GLN 99 HB3 0.03 -0.20 0.20 -0.04 2.02 2.01 1bspA1 GLN 99 HG2 0.06 0.04 0.05 -0.04 2.40 2.51 1bspA1 GLN 99 HG3 0.10 0.18 0.11 -0.04 2.39 2.75 1bspA1 GLN 99 HE21 -0.08 0.03 0.03 -0.04 6.97 6.92 1bspA1 GLN 99 HE22 -0.00 -0.10 0.03 -0.04 7.69 7.57 1bspA1 GLU 100 H 0.03 0.16 0.17 -0.55 8.60 8.41 1bspA1 GLU 100 HA 0.03 0.14 0.37 -0.75 4.29 4.08 1bspA1 GLU 100 HB2 0.02 0.05 0.05 -0.04 2.09 2.16 1bspA1 GLU 100 HB3 0.02 0.05 0.15 -0.04 1.99 2.17 1bspA1 GLU 100 HG2 0.01 -0.02 0.14 -0.04 2.34 2.43 1bspA1 GLU 100 HG3 0.02 -0.10 0.06 -0.04 2.34 2.27 1bspA1 ASP 101 H 0.03 0.03 -0.15 -0.55 8.40 7.76 1bspA1 ASP 101 HA 0.04 0.23 0.66 -0.75 4.63 4.80 1bspA1 ASP 101 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 1bspA1 ASP 101 HB3 0.03 0.05 0.08 -0.04 2.70 2.81 1bspA1 GLY 102 H 0.06 0.62 -0.56 -0.55 8.43 8.01 1bspA1 GLY 102 HA2 0.09 0.11 0.29 -0.51 4.01 3.99 1bspA1 GLY 102 HA3 0.08 0.08 0.59 -0.51 4.01 4.24 1bspA1 THR 103 H 0.08 -0.02 -0.35 -0.55 8.28 7.44 1bspA1 THR 103 HA 0.17 0.23 0.97 -0.75 4.39 5.00 1bspA1 THR 103 HB 0.09 0.07 0.10 -0.04 4.32 4.54 1bspA1 THR 103 HG23 0.10 0.02 -0.14 -0.04 1.22 1.16 1bspA1 ILE 104 H 0.13 0.43 0.26 -0.55 8.25 8.52 1bspA1 ILE 104 HA 0.17 0.33 0.94 -0.75 4.18 4.86 1bspA1 ILE 104 HB 0.14 -0.04 0.19 -0.04 1.89 2.14 1bspA1 ILE 104 HG12 0.14 0.16 0.15 -0.04 1.49 1.90 1bspA1 ILE 104 HG13 0.06 -0.07 -0.06 -0.04 1.21 1.09 1bspA1 ILE 104 HG23 0.34 0.04 -0.13 -0.04 0.93 1.13 1bspA1 ILE 104 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1bspA1 GLY 105 H 0.01 0.04 -0.30 -0.55 8.43 7.63 1bspA1 GLY 105 HA2 -0.18 0.03 0.36 -0.51 4.01 3.72 1bspA1 GLY 105 HA3 -0.12 0.15 0.74 -0.51 4.01 4.27 1bspA1 HIS 106 H -0.19 0.77 0.26 -0.55 8.41 8.69 1bspA1 HIS 106 HA -0.89 0.12 0.77 -0.75 4.63 3.87 1bspA1 HIS 106 HB2 -0.27 0.05 0.09 -0.04 3.26 3.09 1bspA1 HIS 106 HB3 -0.32 -0.01 0.17 -0.04 3.20 2.99 1bspA1 HIS 106 HD2 -1.07 0.07 -0.27 -0.04 6.97 5.66 1bspA1 HIS 106 HE1 -0.10 0.00 0.00 -0.04 7.75 7.62 1bspA1 ALA 107 H -0.02 0.19 -0.47 -0.55 8.40 7.55 1bspA1 ALA 107 HA -0.06 0.26 0.87 -0.75 4.34 4.65 1bspA1 ALA 107 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1bspA1 TYR 108 H -0.28 0.18 0.14 -0.55 8.29 7.78 1bspA1 TYR 108 HA -0.15 0.06 0.34 -0.75 4.56 4.06 1bspA1 TYR 108 HB2 -0.35 0.05 -0.13 -0.04 3.06 2.58 1bspA1 TYR 108 HB3 -0.39 -0.02 0.18 -0.04 2.98 2.71 1bspA1 TYR 108 HD2 -0.11 0.02 -0.05 -0.04 7.15 6.97 1bspA1 TYR 108 HE2 0.08 0.06 -0.10 -0.04 6.85 6.84 1bspA1 GLY 109 H -0.34 0.17 0.13 -0.55 8.43 7.84 1bspA1 GLY 109 HA2 -0.30 0.14 0.31 -0.51 4.01 3.64 1bspA1 GLY 109 HA3 -0.40 0.16 0.12 -0.51 4.01 3.38 1bspA1 PHE 110 H 0.01 0.43 -0.48 -0.55 8.34 7.74 1bspA1 PHE 110 HA -0.13 0.07 0.23 -0.75 4.62 4.04 1bspA1 PHE 110 HB2 -0.06 -0.07 0.03 -0.04 3.15 3.02 1bspA1 PHE 110 HB3 -0.08 0.03 -0.29 -0.04 3.06 2.68 1bspA1 PHE 110 HD2 -0.10 0.02 -0.14 -0.04 7.28 7.02 1bspA1 PHE 110 HE2 -0.29 -0.01 -0.03 -0.04 7.38 7.01 1bspA1 PHE 110 HZ -0.51 -0.01 -0.02 -0.04 7.32 6.74 1bspA1 GLN 111 H -0.01 0.38 -0.40 -0.55 8.47 7.89 1bspA1 GLN 111 HA -0.10 0.02 0.40 -0.75 4.36 3.93 1bspA1 GLN 111 HB2 -0.12 0.06 0.10 -0.04 2.15 2.16 1bspA1 GLN 111 HB3 -0.09 0.05 0.04 -0.04 2.02 1.98 1bspA1 GLN 111 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1bspA1 GLN 111 HG3 -0.06 0.15 0.19 -0.04 2.39 2.63 1bspA1 GLN 111 HE21 0.13 -0.10 0.01 -0.04 6.97 6.96 1bspA1 GLN 111 HE22 0.14 0.50 0.10 -0.04 7.69 8.39 1bspA1 LEU 112 H -0.23 0.29 -0.20 -0.55 8.37 7.69 1bspA1 LEU 112 HA -0.21 -0.06 0.43 -0.75 4.35 3.76 1bspA1 LEU 112 HB2 -0.31 0.20 0.07 -0.04 1.64 1.55 1bspA1 LEU 112 HB3 -0.29 -0.04 0.05 -0.04 1.64 1.31 1bspA1 LEU 112 HG -0.45 -0.01 -0.13 -0.04 1.64 1.01 1bspA1 LEU 112 HD13 -1.29 0.01 -0.21 -0.04 0.93 -0.60 1bspA1 LEU 112 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.15 1bspA1 GLY 113 H -0.25 0.42 -0.40 -0.55 8.43 7.66 1bspA1 GLY 113 HA2 -0.13 0.02 0.62 -0.51 4.01 4.01 1bspA1 GLY 113 HA3 -0.21 0.11 0.32 -0.51 4.01 3.73 1bspA1 LYS 114 H -0.29 0.33 -0.18 -0.55 8.42 7.73 1bspA1 LYS 114 HA -0.29 0.00 0.43 -0.75 4.32 3.71 1bspA1 LYS 114 HB2 -0.18 0.02 0.15 -0.04 1.87 1.82 1bspA1 LYS 114 HB3 -0.18 -0.04 -0.04 -0.04 1.79 1.48 1bspA1 LYS 114 HG2 -0.66 -0.03 0.03 -0.04 1.46 0.76 1bspA1 LYS 114 HG3 -0.40 0.20 0.20 -0.04 1.46 1.42 1bspA1 LYS 114 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.57 1bspA1 LYS 114 HD3 -0.10 -0.01 0.04 -0.04 1.68 1.57 1bspA1 LYS 114 HE2 -0.10 -0.00 -0.05 -0.04 2.99 2.79 1bspA1 LYS 114 HE3 -0.12 -0.00 -0.02 -0.04 2.99 2.80 1bspA1 LYS 115 H -0.14 0.15 0.11 -0.55 8.42 7.99 1bspA1 LYS 115 HA -0.07 0.05 0.07 -0.75 4.32 3.61 1bspA1 LYS 115 HB2 -0.07 -0.04 0.16 -0.04 1.87 1.89 1bspA1 LYS 115 HB3 -0.05 0.01 -0.22 -0.04 1.79 1.48 1bspA1 LYS 115 HG2 -0.06 -0.04 -0.08 -0.04 1.46 1.23 1bspA1 LYS 115 HG3 -0.09 0.08 0.06 -0.04 1.46 1.47 1bspA1 LYS 115 HD2 -0.06 -0.06 0.05 -0.04 1.69 1.59 1bspA1 LYS 115 HD3 -0.05 0.11 0.04 -0.04 1.68 1.75 1bspA1 LYS 115 HE2 -0.06 -0.00 0.05 -0.04 2.99 2.93 1bspA1 LYS 115 HE3 -0.07 0.02 0.05 -0.04 2.99 2.95 1bspA1 ASN 116 H -0.08 0.38 0.15 -0.55 8.53 8.42 1bspA1 ASN 116 HA -0.07 0.20 0.92 -0.75 4.76 5.05 1bspA1 ASN 116 HB2 -0.07 -0.03 0.10 -0.04 2.88 2.84 1bspA1 ASN 116 HB3 -0.07 -0.02 -0.10 -0.04 2.79 2.55 1bspA1 ASN 116 HD21 -0.09 0.08 0.05 -0.04 7.03 7.02 1bspA1 ASN 116 HD22 -0.08 -0.06 -0.04 -0.04 7.74 7.52 1bspA1 ARG 117 H -0.08 0.64 0.23 -0.55 8.46 8.70 1bspA1 ARG 117 HA -0.15 0.18 1.04 -0.75 4.34 4.66 1bspA1 ARG 117 HB2 -0.12 0.04 0.03 -0.04 1.90 1.81 1bspA1 ARG 117 HB3 -0.48 0.03 -0.08 -0.04 1.80 1.23 1bspA1 ARG 117 HG2 -0.18 -0.06 -0.15 -0.04 1.67 1.24 1bspA1 ARG 117 HG3 -0.52 0.01 -0.08 -0.04 1.67 1.04 1bspA1 ARG 117 HD2 -0.19 0.21 -0.15 -0.04 3.22 3.04 1bspA1 ARG 117 HD3 -0.21 -0.01 -0.08 -0.04 3.22 2.88 1bspA1 SER 118 H -0.07 0.19 0.09 -0.55 8.46 8.12 1bspA1 SER 118 HA -0.01 0.14 0.39 -0.75 4.49 4.26 1bspA1 SER 118 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.06 1bspA1 SER 118 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.78 1bspA1 LEU 119 H 0.01 0.88 0.29 -0.55 8.37 9.01 1bspA1 LEU 119 HA 0.04 0.12 0.92 -0.75 4.35 4.67 1bspA1 LEU 119 HB2 0.18 -0.02 -0.13 -0.04 1.64 1.62 1bspA1 LEU 119 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 1bspA1 LEU 119 HG -0.27 0.01 -0.20 -0.04 1.64 1.14 1bspA1 LEU 119 HD13 -0.25 -0.01 0.02 -0.04 0.93 0.65 1bspA1 LEU 119 HD23 -0.47 -0.01 -0.08 -0.04 0.89 0.29 1bspA1 ASN 120 H -0.01 0.18 0.07 -0.55 8.53 8.22 1bspA1 ASN 120 HA -0.01 0.03 0.33 -0.75 4.76 4.35 1bspA1 ASN 120 HB2 -0.06 0.14 -0.18 -0.04 2.88 2.73 1bspA1 ASN 120 HB3 -0.03 0.02 0.19 -0.04 2.79 2.93 1bspA1 ASN 120 HD21 -0.05 0.03 -0.03 -0.04 7.03 6.94 1bspA1 ASN 120 HD22 -0.13 0.03 -0.09 -0.04 7.74 7.51 1bspA1 GLY 121 H -0.01 0.06 -0.19 -0.55 8.43 7.75 1bspA1 GLY 121 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 1bspA1 GLY 121 HA3 -0.01 0.11 0.40 -0.51 4.01 3.99 1bspA1 GLU 122 H -0.02 0.38 -0.59 -0.55 8.60 7.83 1bspA1 GLU 122 HA -0.02 0.13 0.84 -0.75 4.29 4.49 1bspA1 GLU 122 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.08 1bspA1 GLU 122 HB3 -0.02 0.03 -0.16 -0.04 1.99 1.80 1bspA1 GLU 122 HG2 -0.03 0.19 0.00 -0.04 2.34 2.46 1bspA1 GLU 122 HG3 -0.02 -0.04 -0.25 -0.04 2.34 1.98 1bspA1 LYS 123 H -0.02 0.13 0.10 -0.55 8.42 8.08 1bspA1 LYS 123 HA -0.03 0.13 0.36 -0.75 4.32 4.03 1bspA1 LYS 123 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 1bspA1 LYS 123 HB3 -0.04 0.19 -0.16 -0.04 1.79 1.73 1bspA1 LYS 123 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 1bspA1 LYS 123 HG3 -0.03 -0.06 0.08 -0.04 1.46 1.41 1bspA1 LYS 123 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.64 1bspA1 LYS 123 HD3 -0.04 0.09 0.02 -0.04 1.68 1.72 1bspA1 LYS 123 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1bspA1 LYS 123 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1bspA1 VAL 124 H -0.02 0.72 0.40 -0.55 8.24 8.79 1bspA1 VAL 124 HA -0.01 0.14 0.85 -0.75 4.13 4.36 1bspA1 VAL 124 HB 0.04 0.11 0.07 -0.04 2.12 2.30 1bspA1 VAL 124 HG13 0.11 -0.03 -0.08 -0.04 0.97 0.93 1bspA1 VAL 124 HG23 0.00 0.00 -0.04 -0.04 0.95 0.88 1bspA1 ASP 125 H -0.00 0.11 0.17 -0.55 8.40 8.13 1bspA1 ASP 125 HA -0.06 0.31 0.99 -0.75 4.63 5.12 1bspA1 ASP 125 HB2 -0.08 0.24 0.07 -0.04 2.71 2.89 1bspA1 ASP 125 HB3 -0.08 0.11 -0.31 -0.04 2.70 2.38 1bspA1 GLN 126 H -0.06 0.38 0.22 -0.55 8.47 8.47 1bspA1 GLN 126 HA 0.04 0.05 0.31 -0.75 4.36 4.01 1bspA1 GLN 126 HB2 -0.08 0.07 0.19 -0.04 2.15 2.28 1bspA1 GLN 126 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.96 1bspA1 GLN 126 HG2 -0.03 0.01 0.10 -0.04 2.40 2.45 1bspA1 GLN 126 HG3 -0.07 0.09 0.14 -0.04 2.39 2.51 1bspA1 GLN 126 HE21 -0.05 0.34 0.04 -0.04 6.97 7.26 1bspA1 GLN 126 HE22 -0.08 0.10 0.03 -0.04 7.69 7.70 1bspA1 VAL 127 H 0.02 0.28 -0.09 -0.55 8.24 7.89 1bspA1 VAL 127 HA 0.11 0.08 0.52 -0.75 4.13 4.09 1bspA1 VAL 127 HB 0.15 0.01 0.09 -0.04 2.12 2.32 1bspA1 VAL 127 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1bspA1 VAL 127 HG23 0.08 0.06 0.05 -0.04 0.95 1.10 1bspA1 ASP 128 H 0.09 0.11 -0.13 -0.55 8.40 7.92 1bspA1 ASP 128 HA 0.08 0.05 0.35 -0.75 4.63 4.36 1bspA1 ASP 128 HB2 0.07 0.00 0.19 -0.04 2.71 2.93 1bspA1 ASP 128 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1bspA1 TYR 129 H 0.17 0.61 -0.09 -0.55 8.29 8.42 1bspA1 TYR 129 HA 0.01 -0.01 0.25 -0.75 4.56 4.07 1bspA1 TYR 129 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.98 1bspA1 TYR 129 HB3 0.01 0.08 -0.01 -0.04 2.98 3.01 1bspA1 TYR 129 HD2 0.01 0.02 -0.18 -0.04 7.15 6.96 1bspA1 TYR 129 HE2 0.03 0.04 -0.08 -0.04 6.85 6.80 1bspA1 LEU 130 H 0.12 0.38 -0.43 -0.55 8.37 7.89 1bspA1 LEU 130 HA 0.00 0.00 0.28 -0.75 4.35 3.89 1bspA1 LEU 130 HB2 0.07 0.04 0.04 -0.04 1.64 1.75 1bspA1 LEU 130 HB3 -0.06 0.12 0.15 -0.04 1.64 1.81 1bspA1 LEU 130 HG -0.49 0.02 -0.44 -0.04 1.64 0.69 1bspA1 LEU 130 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.50 1bspA1 LEU 130 HD23 -0.57 -0.02 -0.12 -0.04 0.89 0.14 1bspA1 LEU 131 H -0.13 0.58 -0.03 -0.55 8.37 8.25 1bspA1 LEU 131 HA -0.27 0.02 0.34 -0.75 4.35 3.69 1bspA1 LEU 131 HB2 -0.09 0.09 0.18 -0.04 1.64 1.78 1bspA1 LEU 131 HB3 -0.13 -0.01 -0.00 -0.04 1.64 1.46 1bspA1 LEU 131 HG -0.35 0.10 0.05 -0.04 1.64 1.40 1bspA1 LEU 131 HD13 -0.34 -0.03 -0.05 -0.04 0.93 0.46 1bspA1 LEU 131 HD23 -0.39 -0.01 -0.03 -0.04 0.89 0.43 1bspA1 HIS 132 H 0.00 0.58 -0.16 -0.55 8.41 8.29 1bspA1 HIS 132 HA -0.10 0.02 0.40 -0.75 4.63 4.20 1bspA1 HIS 132 HB2 -0.08 -0.03 0.05 -0.04 3.26 3.16 1bspA1 HIS 132 HB3 -0.18 0.12 0.09 -0.04 3.20 3.19 1bspA1 HIS 132 HD2 -0.05 0.00 -0.00 -0.04 6.97 6.88 1bspA1 HIS 132 HE1 -0.08 -0.00 -0.07 -0.04 7.75 7.55 1bspA1 GLN 133 H -0.15 0.67 -0.06 -0.55 8.47 8.38 1bspA1 GLN 133 HA -0.17 -0.04 0.35 -0.75 4.36 3.74 1bspA1 GLN 133 HB2 -0.08 0.10 0.03 -0.04 2.15 2.16 1bspA1 GLN 133 HB3 0.09 -0.03 -0.03 -0.04 2.02 2.00 1bspA1 GLN 133 HG2 -0.63 0.09 0.05 -0.04 2.40 1.86 1bspA1 GLN 133 HG3 -0.71 -0.06 -0.06 -0.04 2.39 1.52 1bspA1 GLN 133 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.90 1bspA1 GLN 133 HE22 0.08 -0.02 -0.09 -0.04 7.69 7.62 1bspA1 LEU 134 H -0.22 0.51 -0.39 -0.55 8.37 7.72 1bspA1 LEU 134 HA -0.38 0.05 0.45 -0.75 4.35 3.72 1bspA1 LEU 134 HB2 -0.24 0.16 0.06 -0.04 1.64 1.57 1bspA1 LEU 134 HB3 -0.15 -0.04 -0.08 -0.04 1.64 1.33 1bspA1 LEU 134 HG -0.54 0.12 -0.14 -0.04 1.64 1.04 1bspA1 LEU 134 HD13 -0.69 -0.03 -0.15 -0.04 0.93 0.02 1bspA1 LEU 134 HD23 -0.77 -0.02 -0.11 -0.04 0.89 -0.05 1bspA1 LYS 135 H -0.15 0.31 -0.25 -0.55 8.42 7.77 1bspA1 LYS 135 HA 0.04 0.18 0.80 -0.75 4.32 4.59 1bspA1 LYS 135 HB2 -0.17 -0.00 0.23 -0.04 1.87 1.88 1bspA1 LYS 135 HB3 -0.11 -0.04 0.09 -0.04 1.79 1.68 1bspA1 LYS 135 HG2 -0.11 0.11 0.06 -0.04 1.46 1.48 1bspA1 LYS 135 HG3 -0.10 0.11 0.06 -0.04 1.46 1.49 1bspA1 LYS 135 HD2 -0.09 -0.08 0.04 -0.04 1.69 1.51 1bspA1 LYS 135 HD3 -0.10 -0.04 0.06 -0.04 1.68 1.56 1bspA1 LYS 135 HE2 -0.11 0.06 0.20 -0.04 2.99 3.09 1bspA1 LYS 135 HE3 -0.09 -0.08 -0.01 -0.04 2.99 2.76 1bspA1 ASN 136 H -0.29 0.62 0.18 -0.55 8.53 8.49 1bspA1 ASN 136 HA -0.11 0.11 0.46 -0.75 4.76 4.47 1bspA1 ASN 136 HB2 -0.61 0.05 0.04 -0.04 2.88 2.32 1bspA1 ASN 136 HB3 -0.18 -0.07 0.17 -0.04 2.79 2.67 1bspA1 ASN 136 HD21 -0.10 -0.01 -0.02 -0.04 7.03 6.85 1bspA1 ASN 136 HD22 -0.10 0.02 -0.03 -0.04 7.74 7.59 1bspA1 ASN 137 H -0.04 0.26 -0.67 -0.55 8.53 7.53 1bspA1 ASN 137 HA 0.01 -0.02 0.45 -0.75 4.76 4.45 1bspA1 ASN 137 HB2 -0.01 0.10 -0.28 -0.04 2.88 2.64 1bspA1 ASN 137 HB3 0.03 0.08 0.09 -0.04 2.79 2.94 1bspA1 ASN 137 HD21 0.02 -0.06 0.02 -0.04 7.03 6.96 1bspA1 ASN 137 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 1bspA1 PRO 138 HA 0.10 0.14 0.45 -0.51 4.44 4.62 1bspA1 PRO 138 HB2 0.04 -0.05 0.07 -0.04 2.28 2.30 1bspA1 PRO 138 HB3 0.08 0.25 0.15 -0.04 2.02 2.46 1bspA1 PRO 138 HG2 0.06 -0.17 0.12 -0.04 2.03 1.99 1bspA1 PRO 138 HG3 0.08 0.07 0.08 -0.04 2.03 2.22 1bspA1 PRO 138 HD2 0.03 0.06 0.00 -0.04 3.68 3.72 1bspA1 PRO 138 HD3 0.04 0.44 -0.06 -0.04 3.65 4.04 1bspA1 SER 139 H 0.06 0.08 -0.13 -0.55 8.46 7.93 1bspA1 SER 139 HA 0.07 0.10 0.29 -0.75 4.49 4.19 1bspA1 SER 139 HB2 0.03 -0.02 0.10 -0.04 3.95 4.01 1bspA1 SER 139 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 1bspA1 SER 140 H 0.04 0.41 -0.64 -0.55 8.46 7.73 1bspA1 SER 140 HA -0.08 -0.06 0.45 -0.75 4.49 4.05 1bspA1 SER 140 HB2 -0.09 0.06 0.10 -0.04 3.95 3.98 1bspA1 SER 140 HB3 -0.70 0.16 0.06 -0.04 3.93 3.41 1bspA1 ARG 141 H -0.08 0.10 0.19 -0.55 8.46 8.12 1bspA1 ARG 141 HA -0.03 0.24 0.76 -0.75 4.34 4.56 1bspA1 ARG 141 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 1bspA1 ARG 141 HB3 0.02 -0.01 0.19 -0.04 1.80 1.95 1bspA1 ARG 141 HG2 0.04 0.05 0.02 -0.04 1.67 1.73 1bspA1 ARG 141 HG3 -0.00 0.06 0.06 -0.04 1.67 1.75 1bspA1 ARG 141 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1bspA1 ARG 141 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1bspA1 ARG 142 H -0.24 0.07 -0.31 -0.55 8.46 7.42 1bspA1 ARG 142 HA -0.04 0.24 0.88 -0.75 4.34 4.67 1bspA1 ARG 142 HB2 -0.02 0.02 0.07 -0.04 1.90 1.93 1bspA1 ARG 142 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 1bspA1 ARG 142 HG2 -0.02 0.08 -0.15 -0.04 1.67 1.54 1bspA1 ARG 142 HG3 -0.04 -0.14 -0.11 -0.04 1.67 1.34 1bspA1 ARG 142 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 1bspA1 ARG 142 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1bspA1 HIS 143 H -0.16 0.29 -0.23 -0.55 8.41 7.76 1bspA1 HIS 143 HA 0.09 0.09 0.55 -0.75 4.63 4.60 1bspA1 HIS 143 HB2 0.04 0.24 0.30 -0.04 3.26 3.81 1bspA1 HIS 143 HB3 0.11 -0.07 0.07 -0.04 3.20 3.26 1bspA1 HIS 143 HD2 0.01 0.06 0.04 -0.04 6.97 7.04 1bspA1 HIS 143 HE1 -0.05 0.18 -0.20 -0.04 7.75 7.64 1bspA1 ILE 144 H 0.17 0.44 0.12 -0.55 8.25 8.43 1bspA1 ILE 144 HA 0.18 0.36 1.16 -0.75 4.18 5.12 1bspA1 ILE 144 HB 0.07 -0.00 0.00 -0.04 1.89 1.92 1bspA1 ILE 144 HG12 0.01 0.06 -0.13 -0.04 1.49 1.38 1bspA1 ILE 144 HG13 0.03 -0.16 -0.67 -0.04 1.21 0.38 1bspA1 ILE 144 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.68 1bspA1 ILE 144 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1bspA1 THR 145 H 0.22 0.42 0.30 -0.55 8.28 8.67 1bspA1 THR 145 HA 0.14 0.16 0.83 -0.75 4.39 4.77 1bspA1 THR 145 HB 0.17 -0.02 -0.07 -0.04 4.32 4.36 1bspA1 THR 145 HG23 0.44 0.01 -0.17 -0.04 1.22 1.46 1bspA1 MET 146 H 0.04 0.23 0.08 -0.55 8.47 8.27 1bspA1 MET 146 HA 0.10 0.23 1.10 -0.75 4.52 5.20 1bspA1 MET 146 HB2 0.08 0.04 -0.17 -0.04 2.15 2.05 1bspA1 MET 146 HB3 0.05 0.01 0.06 -0.04 2.03 2.11 1bspA1 MET 146 HG2 0.12 0.03 -0.09 -0.04 2.63 2.65 1bspA1 MET 146 HG3 0.15 -0.04 -0.45 -0.04 2.56 2.17 1bspA1 MET 146 HE3 0.10 0.02 -0.03 -0.04 2.10 2.15 1bspA1 LEU 147 H 0.14 0.84 0.32 -0.55 8.37 9.13 1bspA1 LEU 147 HA -0.05 0.13 0.74 -0.75 4.35 4.42 1bspA1 LEU 147 HB2 0.08 0.04 0.25 -0.04 1.64 1.97 1bspA1 LEU 147 HB3 -0.15 -0.09 0.13 -0.04 1.64 1.48 1bspA1 LEU 147 HG -0.04 0.02 -0.16 -0.04 1.64 1.41 1bspA1 LEU 147 HD13 -0.09 0.01 0.03 -0.04 0.93 0.83 1bspA1 LEU 147 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.56 1bspA1 TRP 148 H 0.39 0.15 0.05 -0.55 7.97 8.02 1bspA1 TRP 148 HA -0.06 0.08 0.43 -0.75 4.62 4.32 1bspA1 TRP 148 HB2 -0.07 -0.02 0.13 -0.04 3.23 3.22 1bspA1 TRP 148 HB3 0.04 0.02 0.19 -0.04 3.23 3.43 1bspA1 TRP 148 HD1 -0.06 -0.01 -0.02 -0.04 7.22 7.09 1bspA1 TRP 148 HE1 -0.09 0.00 -0.04 -0.04 10.20 10.04 1bspA1 TRP 148 HE3 -0.30 0.00 0.02 -0.04 7.59 7.27 1bspA1 TRP 148 HZ2 -0.10 0.01 -0.02 -0.04 7.44 7.29 1bspA1 TRP 148 HZ3 -0.15 0.05 -0.03 -0.04 7.13 6.95 1bspA1 TRP 148 HH2 -0.10 0.00 -0.02 -0.04 7.19 7.03 1bspA1 ASN 149 H -0.15 0.49 0.22 -0.55 8.53 8.55 1bspA1 ASN 149 HA 0.01 0.17 0.61 -0.75 4.76 4.79 1bspA1 ASN 149 HB2 -0.04 0.13 0.04 -0.04 2.88 2.98 1bspA1 ASN 149 HB3 -0.08 -0.04 0.16 -0.04 2.79 2.80 1bspA1 ASN 149 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.96 1bspA1 ASN 149 HD22 -0.02 0.08 0.00 -0.04 7.74 7.77 1bspA1 PRO 150 HA -0.12 0.05 0.36 -0.51 4.44 4.22 1bspA1 PRO 150 HB2 0.04 0.04 0.02 -0.04 2.28 2.34 1bspA1 PRO 150 HB3 0.14 0.06 0.11 -0.04 2.02 2.29 1bspA1 PRO 150 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 1bspA1 PRO 150 HG3 0.07 0.08 0.09 -0.04 2.03 2.23 1bspA1 PRO 150 HD2 0.04 0.07 0.27 -0.04 3.68 4.02 1bspA1 PRO 150 HD3 0.16 0.35 0.30 -0.04 3.65 4.41 1bspA1 ASP 151 H -0.03 0.14 -0.23 -0.55 8.40 7.74 1bspA1 ASP 151 HA -0.02 0.12 0.47 -0.75 4.63 4.44 1bspA1 ASP 151 HB2 -0.01 0.00 0.00 -0.04 2.71 2.66 1bspA1 ASP 151 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 1bspA1 GLU 152 H -0.09 0.42 -0.36 -0.55 8.60 8.02 1bspA1 GLU 152 HA -0.05 0.18 0.83 -0.75 4.29 4.49 1bspA1 GLU 152 HB2 -0.02 0.08 0.03 -0.04 2.09 2.14 1bspA1 GLU 152 HB3 0.02 -0.06 0.17 -0.04 1.99 2.08 1bspA1 GLU 152 HG2 0.05 0.09 -0.05 -0.04 2.34 2.39 1bspA1 GLU 152 HG3 0.01 -0.09 -0.42 -0.04 2.34 1.80 1bspA1 LEU 153 H -0.18 0.30 -0.03 -0.55 8.37 7.91 1bspA1 LEU 153 HA -0.35 0.06 0.31 -0.75 4.35 3.62 1bspA1 LEU 153 HB2 -0.21 0.03 0.09 -0.04 1.64 1.51 1bspA1 LEU 153 HB3 -0.34 0.01 0.01 -0.04 1.64 1.27 1bspA1 LEU 153 HG -0.49 0.09 -0.07 -0.04 1.64 1.13 1bspA1 LEU 153 HD13 -0.17 0.01 -0.01 -0.04 0.93 0.72 1bspA1 LEU 153 HD23 -1.65 -0.01 -0.06 -0.04 0.89 -0.87 1bspA1 ASP 154 H -0.11 0.09 -0.36 -0.55 8.40 7.48 1bspA1 ASP 154 HA -0.09 0.13 0.46 -0.75 4.63 4.39 1bspA1 ASP 154 HB2 -0.07 -0.00 -0.02 -0.04 2.71 2.58 1bspA1 ASP 154 HB3 -0.06 0.02 -0.03 -0.04 2.70 2.59 1bspA1 ALA 155 H -0.11 0.31 -0.29 -0.55 8.40 7.76 1bspA1 ALA 155 HA -0.16 0.13 0.60 -0.75 4.34 4.15 1bspA1 ALA 155 HB3 -0.26 0.01 0.15 -0.04 1.41 1.27 1bspA1 MET 156 H -0.12 0.38 -0.70 -0.55 8.47 7.48 1bspA1 MET 156 HA -0.10 -0.04 0.97 -0.75 4.52 4.60 1bspA1 MET 156 HB2 -0.16 0.15 0.01 -0.04 2.15 2.11 1bspA1 MET 156 HB3 -0.11 0.10 -0.09 -0.04 2.03 1.90 1bspA1 MET 156 HG2 -0.10 -0.03 -0.57 -0.04 2.63 1.88 1bspA1 MET 156 HG3 -0.15 0.19 -0.22 -0.04 2.56 2.34 1bspA1 MET 156 HE3 -0.23 0.01 -0.08 -0.04 2.10 1.76 1bspA1 ALA 157 H -0.01 0.40 0.03 -0.55 8.40 8.28 1bspA1 ALA 157 HA 0.06 0.05 0.26 -0.75 4.34 3.95 1bspA1 ALA 157 HB3 0.14 -0.02 0.05 -0.04 1.41 1.55 1bspA1 LEU 158 H -0.02 0.10 -0.68 -0.55 8.37 7.22 1bspA1 LEU 158 HA -0.04 0.06 0.34 -0.75 4.35 3.95 1bspA1 LEU 158 HB2 -0.29 0.01 0.07 -0.04 1.64 1.38 1bspA1 LEU 158 HB3 -0.44 0.25 0.15 -0.04 1.64 1.57 1bspA1 LEU 158 HG -0.84 0.02 -0.12 -0.04 1.64 0.66 1bspA1 LEU 158 HD13 0.07 -0.03 -0.12 -0.04 0.93 0.80 1bspA1 LEU 158 HD23 0.09 -0.02 -0.21 -0.04 0.89 0.71 1bspA1 THR 159 H -0.03 0.15 0.10 -0.55 8.28 7.95 1bspA1 THR 159 HA -0.18 0.14 0.75 -0.75 4.39 4.34 1bspA1 THR 159 HB -0.06 0.05 0.03 -0.04 4.32 4.31 1bspA1 THR 159 HG23 -0.33 0.01 0.01 -0.04 1.22 0.87 1bspA1 PRO 160 HA 0.18 0.04 0.51 -0.51 4.44 4.66 1bspA1 PRO 160 HB2 0.05 -0.00 -0.24 -0.04 2.28 2.04 1bspA1 PRO 160 HB3 -0.59 0.07 -0.01 -0.04 2.02 1.45 1bspA1 PRO 160 HG2 -0.34 0.03 0.03 -0.04 2.03 1.71 1bspA1 PRO 160 HG3 -1.00 -0.02 0.06 -0.04 2.03 1.03 1bspA1 PRO 160 HD2 -0.01 0.09 0.12 -0.04 3.68 3.85 1bspA1 PRO 160 HD3 -0.25 0.18 0.26 -0.04 3.65 3.80 1bspA1 CYS 161 H 0.34 0.10 0.13 -0.55 8.50 8.52 1bspA1 CYS 161 HA 0.21 0.08 0.64 -0.75 4.58 4.76 1bspA1 CYS 161 HB2 0.30 -0.09 0.23 -0.04 2.97 3.36 1bspA1 CYS 161 HB3 0.22 0.19 0.17 -0.04 2.97 3.51 1bspA1 VAL 162 H 0.30 0.09 0.10 -0.55 8.24 8.17 1bspA1 VAL 162 HA -0.02 0.29 0.75 -0.75 4.13 4.39 1bspA1 VAL 162 HB 0.21 -0.03 0.18 -0.04 2.12 2.44 1bspA1 VAL 162 HG13 -0.52 0.01 -0.10 -0.04 0.97 0.32 1bspA1 VAL 162 HG23 0.21 -0.01 -0.03 -0.04 0.95 1.08 1bspA1 TYR 163 H -0.13 0.40 0.26 -0.55 8.29 8.27 1bspA1 TYR 163 HA 0.03 0.17 0.93 -0.75 4.56 4.93 1bspA1 TYR 163 HB2 0.18 -0.21 0.16 -0.04 3.06 3.15 1bspA1 TYR 163 HB3 0.17 0.13 -0.15 -0.04 2.98 3.08 1bspA1 TYR 163 HD2 0.05 0.05 0.06 -0.04 7.15 7.27 1bspA1 TYR 163 HE2 -0.14 -0.03 -0.07 -0.04 6.85 6.56 1bspA1 GLU 164 H -0.41 0.23 0.18 -0.55 8.60 8.06 1bspA1 GLU 164 HA -0.01 0.26 0.74 -0.75 4.29 4.53 1bspA1 GLU 164 HB2 -0.12 0.15 0.15 -0.04 2.09 2.23 1bspA1 GLU 164 HB3 -0.28 -0.04 -0.17 -0.04 1.99 1.45 1bspA1 GLU 164 HG2 -1.01 -0.08 0.03 -0.04 2.34 1.24 1bspA1 GLU 164 HG3 -0.36 0.00 -0.29 -0.04 2.34 1.65 1bspA1 THR 165 H 0.04 0.47 0.38 -0.55 8.28 8.62 1bspA1 THR 165 HA -0.20 0.28 1.06 -0.75 4.39 4.76 1bspA1 THR 165 HB -0.43 0.07 0.05 -0.04 4.32 3.96 1bspA1 THR 165 HG23 0.13 -0.03 -0.24 -0.04 1.22 1.04 1bspA1 GLN 166 H -0.28 0.72 0.42 -0.55 8.47 8.78 1bspA1 GLN 166 HA -0.02 0.43 0.91 -0.75 4.36 4.93 1bspA1 GLN 166 HB2 -0.10 -0.05 -0.04 -0.04 2.15 1.91 1bspA1 GLN 166 HB3 -0.18 -0.08 0.09 -0.04 2.02 1.81 1bspA1 GLN 166 HG2 -0.95 0.03 -0.22 -0.04 2.40 1.22 1bspA1 GLN 166 HG3 -0.19 0.10 -0.04 -0.04 2.39 2.21 1bspA1 GLN 166 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1bspA1 GLN 166 HE22 -0.09 -0.02 -0.15 -0.04 7.69 7.38 1bspA1 TRP 167 H 0.24 0.57 0.28 -0.55 7.97 8.52 1bspA1 TRP 167 HA -0.06 0.30 1.09 -0.75 4.62 5.19 1bspA1 TRP 167 HB2 -0.11 -0.02 0.03 -0.04 3.23 3.09 1bspA1 TRP 167 HB3 -0.10 0.05 0.03 -0.04 3.23 3.16 1bspA1 TRP 167 HD1 0.01 0.17 -0.19 -0.04 7.22 7.17 1bspA1 TRP 167 HE1 0.06 -0.06 -0.18 -0.04 10.20 9.98 1bspA1 TRP 167 HE3 -0.06 0.09 -0.14 -0.04 7.59 7.44 1bspA1 TRP 167 HZ2 -0.40 -0.05 -0.14 -0.04 7.44 6.80 1bspA1 TRP 167 HZ3 -0.10 0.03 -0.06 -0.04 7.13 6.96 1bspA1 TRP 167 HH2 -0.25 0.02 -0.34 -0.04 7.19 6.58 1bspA1 TYR 168 H 0.38 0.52 0.32 -0.55 8.29 8.96 1bspA1 TYR 168 HA 0.22 0.28 0.94 -0.75 4.56 5.24 1bspA1 TYR 168 HB2 0.07 -0.11 -0.00 -0.04 3.06 2.98 1bspA1 TYR 168 HB3 0.03 0.05 -0.07 -0.04 2.98 2.96 1bspA1 TYR 168 HD2 0.05 0.03 -0.16 -0.04 7.15 7.02 1bspA1 TYR 168 HE2 -0.03 -0.02 -0.14 -0.04 6.85 6.62 1bspA1 VAL 169 H 0.18 0.37 0.12 -0.55 8.24 8.36 1bspA1 VAL 169 HA -0.02 0.37 0.94 -0.75 4.13 4.66 1bspA1 VAL 169 HB -0.03 -0.00 0.14 -0.04 2.12 2.19 1bspA1 VAL 169 HG13 -0.30 -0.02 -0.14 -0.04 0.97 0.47 1bspA1 VAL 169 HG23 -0.41 0.04 -0.03 -0.04 0.95 0.52 1bspA1 LYS 170 H 0.27 0.58 0.08 -0.55 8.42 8.79 1bspA1 LYS 170 HA 0.11 0.15 0.85 -0.75 4.32 4.67 1bspA1 LYS 170 HB2 0.14 -0.01 0.11 -0.04 1.87 2.08 1bspA1 LYS 170 HB3 0.02 -0.01 0.00 -0.04 1.79 1.77 1bspA1 LYS 170 HG2 0.00 -0.05 -0.45 -0.04 1.46 0.92 1bspA1 LYS 170 HG3 -0.28 -0.03 -0.10 -0.04 1.46 1.02 1bspA1 LYS 170 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 1bspA1 LYS 170 HD3 0.06 0.22 -0.03 -0.04 1.68 1.89 1bspA1 LYS 170 HE2 0.08 0.01 -0.10 -0.04 2.99 2.94 1bspA1 LYS 170 HE3 -0.12 -0.05 -0.07 -0.04 2.99 2.71 1bspA1 HIS 171 H 0.17 0.18 0.04 -0.55 8.41 8.25 1bspA1 HIS 171 HA 0.05 0.04 0.33 -0.75 4.63 4.29 1bspA1 HIS 171 HB2 0.06 -0.01 -0.35 -0.04 3.26 2.92 1bspA1 HIS 171 HB3 0.06 0.05 0.34 -0.04 3.20 3.61 1bspA1 HIS 171 HD2 0.03 -0.02 0.03 -0.04 6.97 6.97 1bspA1 HIS 171 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 1bspA1 GLY 172 H 0.09 0.09 -0.08 -0.55 8.43 7.99 1bspA1 GLY 172 HA2 0.20 0.07 0.30 -0.51 4.01 4.08 1bspA1 GLY 172 HA3 0.06 0.10 0.48 -0.51 4.01 4.15 1bspA1 LYS 173 H 0.10 0.09 -0.89 -0.55 8.42 7.17 1bspA1 LYS 173 HA 0.01 0.21 0.63 -0.75 4.32 4.42 1bspA1 LYS 173 HB2 0.08 0.17 -0.06 -0.04 1.87 2.03 1bspA1 LYS 173 HB3 -0.33 -0.11 -0.25 -0.04 1.79 1.07 1bspA1 LYS 173 HG2 -0.12 0.06 -0.46 -0.04 1.46 0.90 1bspA1 LYS 173 HG3 -0.02 -0.05 -0.41 -0.04 1.46 0.94 1bspA1 LYS 173 HD2 0.05 -0.00 -0.09 -0.04 1.69 1.61 1bspA1 LYS 173 HD3 0.09 -0.00 -0.04 -0.04 1.68 1.69 1bspA1 LYS 173 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 1bspA1 LYS 173 HE3 0.01 0.26 -0.02 -0.04 2.99 3.20 1bspA1 LEU 174 H -0.06 0.68 0.17 -0.55 8.37 8.61 1bspA1 LEU 174 HA -0.04 0.24 0.91 -0.75 4.35 4.71 1bspA1 LEU 174 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.59 1bspA1 LEU 174 HB3 0.07 -0.03 0.12 -0.04 1.64 1.76 1bspA1 LEU 174 HG 0.38 -0.03 -0.22 -0.04 1.64 1.73 1bspA1 LEU 174 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.78 1bspA1 LEU 174 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.68 1bspA1 HIS 175 H 0.30 0.76 0.40 -0.55 8.41 9.33 1bspA1 HIS 175 HA 0.11 0.18 0.82 -0.75 4.63 4.98 1bspA1 HIS 175 HB2 0.28 -0.04 0.08 -0.04 3.26 3.54 1bspA1 HIS 175 HB3 0.08 0.03 0.09 -0.04 3.20 3.35 1bspA1 HIS 175 HD2 0.09 0.35 -0.00 -0.04 6.97 7.37 1bspA1 HIS 175 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 1bspA1 LEU 176 H 0.14 0.72 0.38 -0.55 8.37 9.07 1bspA1 LEU 176 HA -0.26 0.28 1.12 -0.75 4.35 4.74 1bspA1 LEU 176 HB2 -0.55 0.03 -0.13 -0.04 1.64 0.95 1bspA1 LEU 176 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.64 1bspA1 LEU 176 HG -0.26 -0.05 -0.39 -0.04 1.64 0.90 1bspA1 LEU 176 HD13 -1.70 0.01 -0.05 -0.04 0.93 -0.85 1bspA1 LEU 176 HD23 -0.37 -0.02 -0.10 -0.04 0.89 0.35 1bspA1 GLU 177 H -0.26 0.63 0.34 -0.55 8.60 8.77 1bspA1 GLU 177 HA -0.14 0.24 1.06 -0.75 4.29 4.69 1bspA1 GLU 177 HB2 0.13 -0.01 -0.06 -0.04 2.09 2.11 1bspA1 GLU 177 HB3 0.02 -0.00 0.17 -0.04 1.99 2.14 1bspA1 GLU 177 HG2 -0.11 -0.02 -0.19 -0.04 2.34 1.97 1bspA1 GLU 177 HG3 -0.10 0.01 0.02 -0.04 2.34 2.22 1bspA1 VAL 178 H -0.30 0.64 0.41 -0.55 8.24 8.45 1bspA1 VAL 178 HA -0.31 0.28 1.14 -0.75 4.13 4.48 1bspA1 VAL 178 HB -0.52 0.00 0.13 -0.04 2.12 1.70 1bspA1 VAL 178 HG13 -0.17 -0.01 -0.12 -0.04 0.97 0.63 1bspA1 VAL 178 HG23 -0.49 0.01 -0.02 -0.04 0.95 0.42 1bspA1 ARG 179 H -0.44 0.47 0.31 -0.55 8.46 8.24 1bspA1 ARG 179 HA -0.45 0.29 1.13 -0.75 4.34 4.56 1bspA1 ARG 179 HB2 -0.27 0.03 -0.20 -0.04 1.90 1.43 1bspA1 ARG 179 HB3 -0.45 -0.06 0.01 -0.04 1.80 1.26 1bspA1 ARG 179 HG2 -0.11 -0.06 -0.42 -0.04 1.67 1.05 1bspA1 ARG 179 HG3 -0.17 0.07 -0.11 -0.04 1.67 1.42 1bspA1 ARG 179 HD2 -0.10 0.02 -0.13 -0.04 3.22 2.96 1bspA1 ARG 179 HD3 -0.02 -0.03 -0.14 -0.04 3.22 2.99 1bspA1 ALA 180 H -0.29 0.95 0.36 -0.55 8.40 8.87 1bspA1 ALA 180 HA 0.03 0.26 0.81 -0.75 4.34 4.69 1bspA1 ALA 180 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 1bspA1 ARG 181 H 0.25 0.63 0.31 -0.55 8.46 9.10 1bspA1 ARG 181 HA 0.05 0.05 0.59 -0.75 4.34 4.27 1bspA1 ARG 181 HB2 -0.16 -0.01 0.12 -0.04 1.90 1.82 1bspA1 ARG 181 HB3 -0.19 0.03 0.17 -0.04 1.80 1.78 1bspA1 ARG 181 HG2 0.12 0.19 0.35 -0.04 1.67 2.29 1bspA1 ARG 181 HG3 0.06 -0.06 0.00 -0.04 1.67 1.63 1bspA1 ARG 181 HD2 -0.15 -0.05 -0.01 -0.04 3.22 2.97 1bspA1 ARG 181 HD3 -0.39 0.01 0.06 -0.04 3.22 2.86 1bspA1 SER 182 H 0.12 0.25 0.01 -0.55 8.46 8.29 1bspA1 SER 182 HA 0.10 0.21 0.82 -0.75 4.49 4.87 1bspA1 SER 182 HB2 0.11 0.08 -0.14 -0.04 3.95 3.96 1bspA1 SER 182 HB3 0.15 -0.04 -0.00 -0.04 3.93 4.00 1bspA1 ASN 183 H -0.06 0.62 0.22 -0.55 8.53 8.76 1bspA1 ASN 183 HA 0.08 0.02 0.54 -0.75 4.76 4.64 1bspA1 ASN 183 HB2 0.13 0.01 -0.45 -0.04 2.88 2.53 1bspA1 ASN 183 HB3 0.08 -0.01 -0.15 -0.04 2.79 2.67 1bspA1 ASN 183 HD21 0.29 -0.01 -0.07 -0.04 7.03 7.20 1bspA1 ASN 183 HD22 0.20 0.22 0.25 -0.04 7.74 8.37 1bspA1 ASP 184 H 0.01 0.14 0.12 -0.55 8.40 8.13 1bspA1 ASP 184 HA -0.37 0.30 0.78 -0.75 4.63 4.59 1bspA1 ASP 184 HB2 0.13 0.15 0.14 -0.04 2.71 3.09 1bspA1 ASP 184 HB3 0.10 -0.21 0.30 -0.04 2.70 2.85 1bspA1 MET 185 H -0.14 0.70 0.27 -0.55 8.47 8.75 1bspA1 MET 185 HA 0.04 0.01 0.30 -0.75 4.52 4.11 1bspA1 MET 185 HB2 -0.10 0.01 0.02 -0.04 2.15 2.03 1bspA1 MET 185 HB3 -0.22 0.03 -0.06 -0.04 2.03 1.75 1bspA1 MET 185 HG2 -0.10 0.08 -0.05 -0.04 2.63 2.52 1bspA1 MET 185 HG3 -0.11 0.06 -0.17 -0.04 2.56 2.30 1bspA1 MET 185 HE3 0.03 -0.04 -0.31 -0.04 2.10 1.74 1bspA1 ALA 186 H -0.01 0.02 -0.13 -0.55 8.40 7.73 1bspA1 ALA 186 HA -0.14 0.19 0.49 -0.75 4.34 4.12 1bspA1 ALA 186 HB3 -0.47 -0.01 0.07 -0.04 1.41 0.96 1bspA1 LEU 187 H 0.04 -0.07 -0.08 -0.55 8.37 7.72 1bspA1 LEU 187 HA 0.03 0.27 0.92 -0.75 4.35 4.82 1bspA1 LEU 187 HB2 0.12 -0.11 0.16 -0.04 1.64 1.77 1bspA1 LEU 187 HB3 0.06 0.05 0.02 -0.04 1.64 1.73 1bspA1 LEU 187 HG 0.03 -0.13 -0.10 -0.04 1.64 1.40 1bspA1 LEU 187 HD13 0.25 0.04 -0.04 -0.04 0.93 1.14 1bspA1 LEU 187 HD23 0.10 0.05 -0.04 -0.04 0.89 0.95 1bspA1 GLY 188 H 0.10 0.02 0.15 -0.55 8.43 8.16 1bspA1 GLY 188 HA2 0.11 0.08 0.40 -0.51 4.01 4.09 1bspA1 GLY 188 HA3 0.14 -0.03 0.38 -0.51 4.01 3.99 1bspA1 ASN 189 H 0.14 0.59 -0.08 -0.55 8.53 8.64 1bspA1 ASN 189 HA 0.19 -0.01 0.23 -0.75 4.76 4.41 1bspA1 ASN 189 HB2 0.15 -0.07 -0.16 -0.04 2.88 2.75 1bspA1 ASN 189 HB3 0.26 0.25 0.06 -0.04 2.79 3.31 1bspA1 ASN 189 HD21 0.04 0.04 -0.17 -0.04 7.03 6.91 1bspA1 ASN 189 HD22 0.21 -0.05 -0.14 -0.04 7.74 7.72 1bspA1 PRO 190 HA 0.58 0.02 0.35 -0.51 4.44 4.88 1bspA1 PRO 190 HB2 0.15 0.05 -0.00 -0.04 2.28 2.44 1bspA1 PRO 190 HB3 0.08 -0.05 0.03 -0.04 2.02 2.04 1bspA1 PRO 190 HG2 -0.04 0.17 0.01 -0.04 2.03 2.13 1bspA1 PRO 190 HG3 -0.21 -0.01 0.01 -0.04 2.03 1.78 1bspA1 PRO 190 HD2 0.17 0.17 -0.41 -0.04 3.68 3.58 1bspA1 PRO 190 HD3 0.28 0.27 0.01 -0.04 3.65 4.17 1bspA1 PHE 191 H 0.35 0.30 -0.40 -0.55 8.34 8.03 1bspA1 PHE 191 HA 0.17 -0.04 0.34 -0.75 4.62 4.32 1bspA1 PHE 191 HB2 0.13 0.02 0.11 -0.04 3.15 3.37 1bspA1 PHE 191 HB3 0.17 0.22 0.17 -0.04 3.06 3.58 1bspA1 PHE 191 HD2 0.18 -0.01 -0.07 -0.04 7.28 7.34 1bspA1 PHE 191 HE2 0.22 -0.03 -0.09 -0.04 7.38 7.45 1bspA1 PHE 191 HZ 0.25 0.05 -0.19 -0.04 7.32 7.39 1bspA1 ASN 192 H 0.37 0.53 -0.04 -0.55 8.53 8.84 1bspA1 ASN 192 HA 0.32 0.02 0.40 -0.75 4.76 4.75 1bspA1 ASN 192 HB2 0.29 0.07 0.06 -0.04 2.88 3.27 1bspA1 ASN 192 HB3 0.48 -0.03 -0.05 -0.04 2.79 3.15 1bspA1 ASN 192 HD21 0.39 -0.09 0.02 -0.04 7.03 7.31 1bspA1 ASN 192 HD22 0.35 0.18 -0.11 -0.04 7.74 8.12 1bspA1 VAL 193 H -0.11 0.61 -0.07 -0.55 8.24 8.12 1bspA1 VAL 193 HA -0.39 0.03 0.43 -0.75 4.13 3.44 1bspA1 VAL 193 HB -0.47 0.03 0.07 -0.04 2.12 1.72 1bspA1 VAL 193 HG13 -0.66 0.02 -0.17 -0.04 0.97 0.11 1bspA1 VAL 193 HG23 -0.72 0.01 -0.08 -0.04 0.95 0.12 1bspA1 PHE 194 H 0.04 0.38 -0.06 -0.55 8.34 8.15 1bspA1 PHE 194 HA -0.27 0.11 0.47 -0.75 4.62 4.18 1bspA1 PHE 194 HB2 -0.14 0.08 0.18 -0.04 3.15 3.23 1bspA1 PHE 194 HB3 -0.10 0.10 0.17 -0.04 3.06 3.19 1bspA1 PHE 194 HD2 -0.18 0.06 -0.12 -0.04 7.28 7.00 1bspA1 PHE 194 HE2 -0.10 0.06 -0.06 -0.04 7.38 7.25 1bspA1 PHE 194 HZ -0.01 0.00 -0.10 -0.04 7.32 7.16 1bspA1 GLN 195 H 0.06 0.45 -0.18 -0.55 8.47 8.25 1bspA1 GLN 195 HA -0.31 -0.03 0.26 -0.75 4.36 3.52 1bspA1 GLN 195 HB2 -0.20 0.05 0.12 -0.04 2.15 2.08 1bspA1 GLN 195 HB3 0.16 0.07 0.14 -0.04 2.02 2.35 1bspA1 GLN 195 HG2 -0.19 -0.01 -0.29 -0.04 2.40 1.87 1bspA1 GLN 195 HG3 -0.14 0.04 -0.02 -0.04 2.39 2.22 1bspA1 GLN 195 HE21 0.43 -0.08 -0.04 -0.04 6.97 7.25 1bspA1 GLN 195 HE22 0.07 0.39 0.15 -0.04 7.69 8.26 1bspA1 TYR 196 H 0.22 0.51 -0.25 -0.55 8.29 8.22 1bspA1 TYR 196 HA -0.15 0.06 0.72 -0.75 4.56 4.43 1bspA1 TYR 196 HB2 0.32 0.13 0.08 -0.04 3.06 3.55 1bspA1 TYR 196 HB3 0.13 -0.01 -0.01 -0.04 2.98 3.05 1bspA1 TYR 196 HD2 0.04 0.06 -0.04 -0.04 7.15 7.17 1bspA1 TYR 196 HE2 0.29 -0.02 -0.09 -0.04 6.85 6.99 1bspA1 ASN 197 H -0.39 0.42 -0.20 -0.55 8.53 7.82 1bspA1 ASN 197 HA -0.94 0.05 0.48 -0.75 4.76 3.60 1bspA1 ASN 197 HB2 -0.89 0.08 0.16 -0.04 2.88 2.20 1bspA1 ASN 197 HB3 -0.60 0.10 0.20 -0.04 2.79 2.44 1bspA1 ASN 197 HD21 -0.32 0.04 0.02 -0.04 7.03 6.73 1bspA1 ASN 197 HD22 -0.95 -0.01 0.07 -0.04 7.74 6.82 1bspA1 VAL 198 H -0.61 0.49 -0.14 -0.55 8.24 7.44 1bspA1 VAL 198 HA -0.36 0.03 0.27 -0.75 4.13 3.31 1bspA1 VAL 198 HB -0.52 0.16 0.05 -0.04 2.12 1.76 1bspA1 VAL 198 HG13 -0.40 -0.01 -0.17 -0.04 0.97 0.35 1bspA1 VAL 198 HG23 -0.88 0.03 -0.04 -0.04 0.95 0.02 1bspA1 LEU 199 H -0.39 0.26 -0.40 -0.55 8.37 7.29 1bspA1 LEU 199 HA -0.22 0.01 0.32 -0.75 4.35 3.69 1bspA1 LEU 199 HB2 -0.59 -0.00 0.07 -0.04 1.64 1.07 1bspA1 LEU 199 HB3 -0.39 0.17 0.07 -0.04 1.64 1.45 1bspA1 LEU 199 HG -0.10 0.01 -0.21 -0.04 1.64 1.31 1bspA1 LEU 199 HD13 -0.39 -0.01 -0.04 -0.04 0.93 0.45 1bspA1 LEU 199 HD23 -1.37 -0.01 -0.08 -0.04 0.89 -0.61 1bspA1 GLN 200 H -0.19 0.43 -0.31 -0.55 8.47 7.85 1bspA1 GLN 200 HA 0.42 0.01 0.36 -0.75 4.36 4.40 1bspA1 GLN 200 HB2 -0.17 0.02 0.12 -0.04 2.15 2.08 1bspA1 GLN 200 HB3 -0.17 0.09 0.16 -0.04 2.02 2.06 1bspA1 GLN 200 HG2 0.11 -0.01 -0.17 -0.04 2.40 2.29 1bspA1 GLN 200 HG3 0.09 -0.04 -0.11 -0.04 2.39 2.28 1bspA1 GLN 200 HE21 0.04 0.11 -0.32 -0.04 6.97 6.75 1bspA1 GLN 200 HE22 0.06 0.25 -0.05 -0.04 7.69 7.91 1bspA1 ARG 201 H -0.15 0.56 -0.06 -0.55 8.46 8.25 1bspA1 ARG 201 HA -0.05 0.03 0.34 -0.75 4.34 3.91 1bspA1 ARG 201 HB2 -0.16 0.07 0.08 -0.04 1.90 1.84 1bspA1 ARG 201 HB3 -0.11 -0.02 -0.04 -0.04 1.80 1.59 1bspA1 ARG 201 HG2 -0.10 0.02 0.00 -0.04 1.67 1.55 1bspA1 ARG 201 HG3 -0.17 0.06 0.01 -0.04 1.67 1.53 1bspA1 ARG 201 HD2 -0.21 -0.07 -0.13 -0.04 3.22 2.77 1bspA1 ARG 201 HD3 -0.12 0.01 -0.06 -0.04 3.22 3.01 1bspA1 MET 202 H -0.12 0.48 -0.34 -0.55 8.47 7.94 1bspA1 MET 202 HA -0.19 0.04 0.41 -0.75 4.52 4.02 1bspA1 MET 202 HB2 -0.12 0.08 0.14 -0.04 2.15 2.21 1bspA1 MET 202 HB3 -0.20 -0.05 -0.08 -0.04 2.03 1.66 1bspA1 MET 202 HG2 -1.04 -0.04 -0.05 -0.04 2.63 1.46 1bspA1 MET 202 HG3 -0.23 0.12 -0.05 -0.04 2.56 2.35 1bspA1 MET 202 HE3 -0.30 -0.00 -0.08 -0.04 2.10 1.67 1bspA1 ILE 203 H -0.00 0.66 -0.03 -0.55 8.25 8.33 1bspA1 ILE 203 HA -0.06 -0.04 0.34 -0.75 4.18 3.65 1bspA1 ILE 203 HB -0.10 0.11 0.13 -0.04 1.89 1.99 1bspA1 ILE 203 HG12 -0.10 0.18 0.10 -0.04 1.49 1.63 1bspA1 ILE 203 HG13 -0.53 -0.07 -0.06 -0.04 1.21 0.51 1bspA1 ILE 203 HG23 -0.71 -0.02 -0.19 -0.04 0.93 -0.03 1bspA1 ILE 203 HD13 -0.56 -0.03 -0.05 -0.04 0.88 0.20 1bspA1 ALA 204 H 0.03 0.75 -0.15 -0.55 8.40 8.48 1bspA1 ALA 204 HA 0.08 -0.02 0.29 -0.75 4.34 3.94 1bspA1 ALA 204 HB3 0.06 0.05 -0.03 -0.04 1.41 1.45 1bspA1 GLN 205 H 0.03 0.36 -0.40 -0.55 8.47 7.91 1bspA1 GLN 205 HA -0.01 0.04 0.49 -0.75 4.36 4.12 1bspA1 GLN 205 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 1bspA1 GLN 205 HB3 0.14 0.09 0.17 -0.04 2.02 2.37 1bspA1 GLN 205 HG2 -0.01 0.11 -0.17 -0.04 2.40 2.29 1bspA1 GLN 205 HG3 -0.03 -0.07 0.04 -0.04 2.39 2.29 1bspA1 GLN 205 HE21 -0.09 0.10 -0.06 -0.04 6.97 6.88 1bspA1 GLN 205 HE22 -0.09 0.50 0.02 -0.04 7.69 8.07 1bspA1 VAL 206 H 0.08 0.42 -0.03 -0.55 8.24 8.16 1bspA1 VAL 206 HA -0.03 0.11 0.36 -0.75 4.13 3.81 1bspA1 VAL 206 HB -0.00 -0.02 0.02 -0.04 2.12 2.08 1bspA1 VAL 206 HG13 0.17 -0.01 -0.29 -0.04 0.97 0.80 1bspA1 VAL 206 HG23 0.01 0.00 -0.06 -0.04 0.95 0.87 1bspA1 THR 207 H -0.04 0.29 -0.50 -0.55 8.28 7.48 1bspA1 THR 207 HA -0.12 0.11 0.83 -0.75 4.39 4.46 1bspA1 THR 207 HB 0.03 -0.02 -0.07 -0.04 4.32 4.22 1bspA1 THR 207 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.96 1bspA1 GLY 208 H -0.10 0.32 -0.13 -0.55 8.43 7.96 1bspA1 GLY 208 HA2 -0.13 0.02 0.35 -0.51 4.01 3.74 1bspA1 GLY 208 HA3 -0.25 -0.01 0.42 -0.51 4.01 3.66 1bspA1 TYR 209 H 0.00 0.55 0.20 -0.55 8.29 8.49 1bspA1 TYR 209 HA -0.03 0.20 1.00 -0.75 4.56 4.97 1bspA1 TYR 209 HB2 -0.03 -0.09 0.02 -0.04 3.06 2.92 1bspA1 TYR 209 HB3 -0.02 0.00 0.01 -0.04 2.98 2.94 1bspA1 TYR 209 HD2 -0.05 0.03 -0.13 -0.04 7.15 6.96 1bspA1 TYR 209 HE2 -0.07 -0.06 -0.11 -0.04 6.85 6.57 1bspA1 GLU 210 H 0.13 0.46 0.29 -0.55 8.60 8.93 1bspA1 GLU 210 HA 0.02 0.08 0.59 -0.75 4.29 4.23 1bspA1 GLU 210 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1bspA1 GLU 210 HB3 0.03 0.00 -0.03 -0.04 1.99 1.95 1bspA1 GLU 210 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 1bspA1 GLU 210 HG3 0.01 -0.02 0.11 -0.04 2.34 2.40 1bspA1 LEU 211 H -0.00 0.11 0.15 -0.55 8.37 8.08 1bspA1 LEU 211 HA -0.01 0.10 0.70 -0.75 4.35 4.38 1bspA1 LEU 211 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.74 1bspA1 LEU 211 HB3 -0.02 0.11 0.01 -0.04 1.64 1.69 1bspA1 LEU 211 HG -0.02 -0.00 0.01 -0.04 1.64 1.59 1bspA1 LEU 211 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1bspA1 LEU 211 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.74 1bspA1 GLY 212 H -0.10 0.60 0.21 -0.55 8.43 8.59 1bspA1 GLY 212 HA2 -0.23 0.13 0.61 -0.51 4.01 4.01 1bspA1 GLY 212 HA3 -0.73 -0.06 -0.04 -0.51 4.01 2.67 1bspA1 GLU 213 H 0.20 0.05 0.10 -0.55 8.60 8.41 1bspA1 GLU 213 HA 0.12 0.17 0.61 -0.75 4.29 4.43 1bspA1 GLU 213 HB2 0.18 -0.01 0.07 -0.04 2.09 2.29 1bspA1 GLU 213 HB3 0.20 -0.04 0.05 -0.04 1.99 2.16 1bspA1 GLU 213 HG2 0.07 0.02 -0.13 -0.04 2.34 2.25 1bspA1 GLU 213 HG3 0.09 0.03 -0.11 -0.04 2.34 2.30 1bspA1 TYR 214 H 0.23 0.85 0.46 -0.55 8.29 9.28 1bspA1 TYR 214 HA 0.03 0.22 1.03 -0.75 4.56 5.09 1bspA1 TYR 214 HB2 0.03 0.05 0.06 -0.04 3.06 3.17 1bspA1 TYR 214 HB3 0.20 -0.11 0.24 -0.04 2.98 3.27 1bspA1 TYR 214 HD2 0.04 0.00 0.00 -0.04 7.15 7.15 1bspA1 TYR 214 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.59 1bspA1 ILE 215 H -0.16 0.77 0.42 -0.55 8.25 8.73 1bspA1 ILE 215 HA -0.18 0.25 1.24 -0.75 4.18 4.73 1bspA1 ILE 215 HB -0.10 -0.02 0.19 -0.04 1.89 1.93 1bspA1 ILE 215 HG12 -0.07 -0.01 -0.11 -0.04 1.49 1.26 1bspA1 ILE 215 HG13 -0.02 -0.12 -0.69 -0.04 1.21 0.33 1bspA1 ILE 215 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1bspA1 ILE 215 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 1bspA1 PHE 216 H -0.10 0.72 0.35 -0.55 8.34 8.76 1bspA1 PHE 216 HA -0.25 0.17 1.00 -0.75 4.62 4.78 1bspA1 PHE 216 HB2 -0.29 0.01 -0.03 -0.04 3.15 2.81 1bspA1 PHE 216 HB3 -0.05 -0.07 0.14 -0.04 3.06 3.04 1bspA1 PHE 216 HD2 -0.03 0.01 -0.21 -0.04 7.28 7.01 1bspA1 PHE 216 HE2 0.04 0.00 -0.22 -0.04 7.38 7.16 1bspA1 PHE 216 HZ 0.08 -0.07 -0.18 -0.04 7.32 7.11 1bspA1 ASN 217 H -0.49 0.67 0.34 -0.55 8.53 8.50 1bspA1 ASN 217 HA -0.08 0.25 1.13 -0.75 4.76 5.31 1bspA1 ASN 217 HB2 -0.22 -0.05 0.17 -0.04 2.88 2.74 1bspA1 ASN 217 HB3 -0.11 0.03 -0.07 -0.04 2.79 2.60 1bspA1 ASN 217 HD21 -0.12 -0.02 -0.14 -0.04 7.03 6.72 1bspA1 ASN 217 HD22 -0.18 0.02 -0.15 -0.04 7.74 7.39 1bspA1 ILE 218 H -0.01 0.90 0.33 -0.55 8.25 8.92 1bspA1 ILE 218 HA -0.01 0.19 0.90 -0.75 4.18 4.50 1bspA1 ILE 218 HB 0.06 -0.03 -0.05 -0.04 1.89 1.83 1bspA1 ILE 218 HG12 0.38 -0.04 -0.30 -0.04 1.49 1.49 1bspA1 ILE 218 HG13 0.23 -0.04 -0.50 -0.04 1.21 0.87 1bspA1 ILE 218 HG23 0.07 -0.03 -0.37 -0.04 0.93 0.57 1bspA1 ILE 218 HD13 0.21 -0.01 -0.22 -0.04 0.88 0.82 1bspA1 GLY 219 H 0.01 0.66 0.15 -0.55 8.43 8.70 1bspA1 GLY 219 HA2 -0.01 0.03 0.73 -0.51 4.01 4.24 1bspA1 GLY 219 HA3 -0.01 0.11 0.46 -0.51 4.01 4.07 1bspA1 ASP 220 H 0.04 0.57 0.19 -0.55 8.40 8.65 1bspA1 ASP 220 HA 0.04 0.25 0.92 -0.75 4.63 5.09 1bspA1 ASP 220 HB2 0.04 0.06 0.14 -0.04 2.71 2.91 1bspA1 ASP 220 HB3 0.13 -0.13 0.33 -0.04 2.70 2.99 1bspA1 CYS 221 H 0.03 0.77 0.20 -0.55 8.50 8.96 1bspA1 CYS 221 HA -0.06 0.08 0.66 -0.75 4.58 4.51 1bspA1 CYS 221 HB2 0.01 0.04 -0.17 -0.04 2.97 2.81 1bspA1 CYS 221 HB3 0.00 -0.02 0.10 -0.04 2.97 3.01 1bspA1 HIS 222 H -0.43 0.42 0.36 -0.55 8.41 8.22 1bspA1 HIS 222 HA -0.04 0.37 1.34 -0.75 4.63 5.55 1bspA1 HIS 222 HB2 -0.13 0.01 0.05 -0.04 3.26 3.14 1bspA1 HIS 222 HB3 -0.06 0.01 -0.14 -0.04 3.20 2.97 1bspA1 HIS 222 HD2 -0.02 0.07 -0.16 -0.04 6.97 6.82 1bspA1 HIS 222 HE1 -0.04 -0.05 -0.13 -0.04 7.75 7.49 1bspA1 VAL 223 H 0.05 0.69 0.45 -0.55 8.24 8.87 1bspA1 VAL 223 HA 0.03 -0.04 0.92 -0.75 4.13 4.29 1bspA1 VAL 223 HB 0.04 0.09 0.01 -0.04 2.12 2.21 1bspA1 VAL 223 HG13 0.13 0.02 -0.13 -0.04 0.97 0.94 1bspA1 VAL 223 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.68 1bspA1 TYR 224 H 0.24 0.07 0.19 -0.55 8.29 8.24 1bspA1 TYR 224 HA 0.08 0.35 0.84 -0.75 4.56 5.08 1bspA1 TYR 224 HB2 -0.21 -0.05 0.18 -0.04 3.06 2.94 1bspA1 TYR 224 HB3 0.28 -0.07 0.04 -0.04 2.98 3.20 1bspA1 TYR 224 HD2 0.05 0.04 -0.09 -0.04 7.15 7.11 1bspA1 TYR 224 HE2 -0.10 0.06 -0.12 -0.04 6.85 6.65 1bspA1 THR 225 H 0.29 0.80 0.33 -0.55 8.28 9.15 1bspA1 THR 225 HA 0.16 0.07 0.26 -0.75 4.39 4.14 1bspA1 THR 225 HB 0.14 0.05 0.04 -0.04 4.32 4.51 1bspA1 THR 225 HG23 0.14 0.05 -0.14 -0.04 1.22 1.23 1bspA1 ARG 226 H 0.39 0.08 -0.19 -0.55 8.46 8.18 1bspA1 ARG 226 HA 0.06 0.12 0.36 -0.75 4.34 4.13 1bspA1 ARG 226 HB2 -0.06 0.04 0.09 -0.04 1.90 1.93 1bspA1 ARG 226 HB3 -0.27 -0.05 0.03 -0.04 1.80 1.47 1bspA1 ARG 226 HG2 -0.36 -0.03 -0.15 -0.04 1.67 1.08 1bspA1 ARG 226 HG3 -0.26 0.04 0.07 -0.04 1.67 1.48 1bspA1 ARG 226 HD2 -2.65 -0.03 -0.06 -0.04 3.22 0.44 1bspA1 ARG 226 HD3 -0.86 -0.00 -0.04 -0.04 3.22 2.28 1bspA1 HIS 227 H 0.18 0.38 -0.32 -0.55 8.41 8.11 1bspA1 HIS 227 HA 0.27 0.09 0.49 -0.75 4.63 4.72 1bspA1 HIS 227 HB2 0.22 0.14 0.14 -0.04 3.26 3.72 1bspA1 HIS 227 HB3 0.24 -0.02 0.08 -0.04 3.20 3.45 1bspA1 HIS 227 HD2 0.16 0.01 -0.10 -0.04 6.97 7.00 1bspA1 HIS 227 HE1 0.47 -0.01 0.03 -0.04 7.75 8.19 1bspA1 ILE 228 H 0.21 0.39 -0.23 -0.55 8.25 8.07 1bspA1 ILE 228 HA 0.15 -0.03 0.15 -0.75 4.18 3.70 1bspA1 ILE 228 HB 0.10 0.16 0.12 -0.04 1.89 2.23 1bspA1 ILE 228 HG12 0.10 -0.05 -0.06 -0.04 1.49 1.44 1bspA1 ILE 228 HG13 0.14 -0.00 -0.00 -0.04 1.21 1.30 1bspA1 ILE 228 HG23 0.07 0.01 -0.11 -0.04 0.93 0.85 1bspA1 ILE 228 HD13 0.08 0.02 -0.04 -0.04 0.88 0.89 1bspA1 ASP 229 H 0.11 0.22 -0.26 -0.55 8.40 7.93 1bspA1 ASP 229 HA 0.06 0.09 0.38 -0.75 4.63 4.40 1bspA1 ASP 229 HB2 0.04 0.02 0.12 -0.04 2.71 2.85 1bspA1 ASP 229 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 1bspA1 ASN 230 H 0.11 0.22 0.00 -0.55 8.53 8.32 1bspA1 ASN 230 HA 0.02 0.08 0.53 -0.75 4.76 4.63 1bspA1 ASN 230 HB2 0.04 0.05 0.16 -0.04 2.88 3.09 1bspA1 ASN 230 HB3 -0.22 0.03 -0.04 -0.04 2.79 2.51 1bspA1 ASN 230 HD21 -0.23 -0.00 0.01 -0.04 7.03 6.76 1bspA1 ASN 230 HD22 -0.57 0.07 -0.06 -0.04 7.74 7.14 1bspA1 LEU 231 H 0.31 0.60 -0.12 -0.55 8.37 8.60 1bspA1 LEU 231 HA 0.27 0.01 0.34 -0.75 4.35 4.22 1bspA1 LEU 231 HB2 0.22 0.08 -0.15 -0.04 1.64 1.75 1bspA1 LEU 231 HB3 0.11 0.12 -0.12 -0.04 1.64 1.70 1bspA1 LEU 231 HG 0.00 0.02 -0.09 -0.04 1.64 1.54 1bspA1 LEU 231 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1bspA1 LEU 231 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 1bspA1 LYS 232 H 0.10 0.46 -0.43 -0.55 8.42 7.99 1bspA1 LYS 232 HA 0.05 0.03 0.45 -0.75 4.32 4.10 1bspA1 LYS 232 HB2 0.05 0.17 0.15 -0.04 1.87 2.20 1bspA1 LYS 232 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 1bspA1 LYS 232 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.38 1bspA1 LYS 232 HG3 0.06 0.18 0.05 -0.04 1.46 1.71 1bspA1 LYS 232 HD2 0.04 -0.06 -0.08 -0.04 1.69 1.55 1bspA1 LYS 232 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.56 1bspA1 LYS 232 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1bspA1 LYS 232 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1bspA1 ILE 233 H 0.07 0.25 -0.23 -0.55 8.25 7.79 1bspA1 ILE 233 HA 0.03 0.06 0.47 -0.75 4.18 3.97 1bspA1 ILE 233 HB 0.02 0.11 0.26 -0.04 1.89 2.24 1bspA1 ILE 233 HG12 0.02 0.29 0.12 -0.04 1.49 1.88 1bspA1 ILE 233 HG13 -0.00 -0.08 0.02 -0.04 1.21 1.11 1bspA1 ILE 233 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1bspA1 ILE 233 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1bspA1 GLN 234 H 0.10 0.65 -0.04 -0.55 8.47 8.63 1bspA1 GLN 234 HA 0.06 0.05 0.39 -0.75 4.36 4.10 1bspA1 GLN 234 HB2 0.19 0.02 0.06 -0.04 2.15 2.39 1bspA1 GLN 234 HB3 0.17 0.12 0.09 -0.04 2.02 2.35 1bspA1 GLN 234 HG2 0.10 -0.04 -0.11 -0.04 2.40 2.30 1bspA1 GLN 234 HG3 0.10 0.13 -0.05 -0.04 2.39 2.52 1bspA1 GLN 234 HE21 -0.07 -0.00 -0.08 -0.04 6.97 6.77 1bspA1 GLN 234 HE22 -0.03 -0.14 -0.15 -0.04 7.69 7.33 1bspA1 MET 235 H 0.07 0.34 -0.38 -0.55 8.47 7.95 1bspA1 MET 235 HA 0.05 -0.01 0.36 -0.75 4.52 4.17 1bspA1 MET 235 HB2 0.04 0.14 0.07 -0.04 2.15 2.36 1bspA1 MET 235 HB3 0.03 -0.03 0.08 -0.04 2.03 2.06 1bspA1 MET 235 HG2 0.05 -0.10 0.04 -0.04 2.63 2.57 1bspA1 MET 235 HG3 0.06 0.18 0.05 -0.04 2.56 2.80 1bspA1 MET 235 HE3 0.01 0.03 0.01 -0.04 2.10 2.11 1bspA1 GLU 236 H 0.03 0.34 -0.67 -0.55 8.60 7.75 1bspA1 GLU 236 HA 0.01 0.13 0.85 -0.75 4.29 4.52 1bspA1 GLU 236 HB2 0.01 0.13 0.09 -0.04 2.09 2.28 1bspA1 GLU 236 HB3 0.01 -0.09 0.08 -0.04 1.99 1.94 1bspA1 GLU 236 HG2 0.02 0.11 -0.10 -0.04 2.34 2.33 1bspA1 GLU 236 HG3 0.01 -0.07 0.00 -0.04 2.34 2.25 1bspA1 ARG 237 H 0.01 0.26 -0.09 -0.55 8.46 8.09 1bspA1 ARG 237 HA -0.02 -0.03 0.52 -0.75 4.34 4.06 1bspA1 ARG 237 HB2 0.01 0.11 0.27 -0.04 1.90 2.26 1bspA1 ARG 237 HB3 -0.02 -0.00 0.08 -0.04 1.80 1.82 1bspA1 ARG 237 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 1bspA1 ARG 237 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1bspA1 ARG 237 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.07 1bspA1 ARG 237 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 1bspA1 GLU 238 H -0.08 0.06 0.16 -0.55 8.60 8.19 1bspA1 GLU 238 HA -0.15 0.06 0.38 -0.75 4.29 3.83 1bspA1 GLU 238 HB2 -0.46 -0.01 -0.10 -0.04 2.09 1.47 1bspA1 GLU 238 HB3 -0.22 0.01 0.01 -0.04 1.99 1.75 1bspA1 GLU 238 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1bspA1 GLU 238 HG3 -0.05 0.05 0.09 -0.04 2.34 2.39 1bspA1 GLN 239 H -0.22 0.18 0.14 -0.55 8.47 8.03 1bspA1 GLN 239 HA -0.28 0.07 0.77 -0.75 4.36 4.17 1bspA1 GLN 239 HB2 -0.07 0.00 0.12 -0.04 2.15 2.16 1bspA1 GLN 239 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.93 1bspA1 GLN 239 HG2 -0.05 -0.07 -0.11 -0.04 2.40 2.13 1bspA1 GLN 239 HG3 -0.07 0.18 -0.10 -0.04 2.39 2.35 1bspA1 GLN 239 HE21 0.02 -0.02 -0.16 -0.04 6.97 6.77 1bspA1 GLN 239 HE22 0.00 0.18 -0.09 -0.04 7.69 7.74 1bspA1 PHE 240 H -0.10 0.11 0.06 -0.55 8.34 7.85 1bspA1 PHE 240 HA 0.03 0.16 0.78 -0.75 4.62 4.84 1bspA1 PHE 240 HB2 0.06 0.14 0.00 -0.04 3.15 3.32 1bspA1 PHE 240 HB3 0.03 -0.06 0.15 -0.04 3.06 3.14 1bspA1 PHE 240 HD2 0.04 0.08 -0.12 -0.04 7.28 7.24 1bspA1 PHE 240 HE2 0.01 -0.05 -0.37 -0.04 7.38 6.94 1bspA1 PHE 240 HZ -0.00 0.05 -0.15 -0.04 7.32 7.17 1bspA1 GLU 241 H 0.21 0.10 0.16 -0.55 8.60 8.52 1bspA1 GLU 241 HA 0.10 0.02 0.56 -0.75 4.29 4.21 1bspA1 GLU 241 HB2 0.08 0.00 0.13 -0.04 2.09 2.26 1bspA1 GLU 241 HB3 0.06 0.08 0.09 -0.04 1.99 2.18 1bspA1 GLU 241 HG2 0.07 0.00 0.05 -0.04 2.34 2.42 1bspA1 GLU 241 HG3 0.09 -0.04 0.09 -0.04 2.34 2.44 1bspA1 ALA 242 H 0.07 0.02 0.20 -0.55 8.40 8.14 1bspA1 ALA 242 HA 0.07 0.07 0.38 -0.75 4.34 4.10 1bspA1 ALA 242 HB3 0.02 -0.01 0.18 -0.04 1.41 1.56 1bspA1 PRO 243 HA -0.01 0.23 0.60 -0.51 4.44 4.75 1bspA1 PRO 243 HB2 -0.12 -0.06 -0.27 -0.04 2.28 1.79 1bspA1 PRO 243 HB3 0.01 0.05 -0.39 -0.04 2.02 1.66 1bspA1 PRO 243 HG2 -0.23 -0.03 -0.17 -0.04 2.03 1.56 1bspA1 PRO 243 HG3 -0.50 -0.04 -0.08 -0.04 2.03 1.38 1bspA1 PRO 243 HD2 -0.07 0.03 0.17 -0.04 3.68 3.76 1bspA1 PRO 243 HD3 0.04 0.19 0.11 -0.04 3.65 3.95 1bspA1 GLU 244 H -0.04 0.67 0.30 -0.55 8.60 8.99 1bspA1 GLU 244 HA -0.03 0.15 0.90 -0.75 4.29 4.56 1bspA1 GLU 244 HB2 0.00 -0.04 0.16 -0.04 2.09 2.17 1bspA1 GLU 244 HB3 0.02 0.05 0.00 -0.04 1.99 2.03 1bspA1 GLU 244 HG2 0.00 0.05 -0.07 -0.04 2.34 2.29 1bspA1 GLU 244 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.31 1bspA1 LEU 245 H -0.04 0.21 0.14 -0.55 8.37 8.13 1bspA1 LEU 245 HA -0.07 0.12 0.95 -0.75 4.35 4.59 1bspA1 LEU 245 HB2 -0.06 -0.06 -0.02 -0.04 1.64 1.46 1bspA1 LEU 245 HB3 -0.06 0.02 0.11 -0.04 1.64 1.67 1bspA1 LEU 245 HG -0.01 0.07 -0.37 -0.04 1.64 1.29 1bspA1 LEU 245 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 1bspA1 LEU 245 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 1bspA1 TRP 246 H 0.18 0.77 0.33 -0.55 7.97 8.70 1bspA1 TRP 246 HA -0.04 0.14 0.87 -0.75 4.62 4.85 1bspA1 TRP 246 HB2 -0.04 -0.03 -0.00 -0.04 3.23 3.12 1bspA1 TRP 246 HB3 -0.03 0.01 0.14 -0.04 3.23 3.32 1bspA1 TRP 246 HD1 -0.02 -0.01 -0.00 -0.04 7.22 7.15 1bspA1 TRP 246 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.08 1bspA1 TRP 246 HE3 0.01 -0.11 -0.39 -0.04 7.59 7.07 1bspA1 TRP 246 HZ2 -0.02 -0.04 -0.06 -0.04 7.44 7.28 1bspA1 TRP 246 HZ3 0.01 0.18 -0.19 -0.04 7.13 7.09 1bspA1 TRP 246 HH2 -0.02 -0.05 -0.08 -0.04 7.19 7.00 1bspA1 ILE 247 H -0.68 0.28 0.17 -0.55 8.25 7.47 1bspA1 ILE 247 HA -0.75 0.44 0.99 -0.75 4.18 4.11 1bspA1 ILE 247 HB -0.32 0.02 -0.02 -0.04 1.89 1.53 1bspA1 ILE 247 HG12 -0.05 0.02 -0.16 -0.04 1.49 1.26 1bspA1 ILE 247 HG13 -0.14 -0.07 -0.48 -0.04 1.21 0.48 1bspA1 ILE 247 HG23 -0.39 0.02 -0.09 -0.04 0.93 0.42 1bspA1 ILE 247 HD13 -0.09 -0.00 -0.16 -0.04 0.88 0.58 1bspA1 ASN 248 H -0.91 0.39 0.25 -0.55 8.53 7.71 1bspA1 ASN 248 HA -0.79 0.08 0.50 -0.75 4.76 3.79 1bspA1 ASN 248 HB2 -0.34 0.02 0.20 -0.04 2.88 2.71 1bspA1 ASN 248 HB3 -0.30 -0.03 0.22 -0.04 2.79 2.65 1bspA1 ASN 248 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 1bspA1 ASN 248 HD22 -0.08 0.00 -0.01 -0.04 7.74 7.62 1bspA1 PRO 249 HA -0.15 0.13 0.32 -0.51 4.44 4.23 1bspA1 PRO 249 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.17 1bspA1 PRO 249 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 1bspA1 PRO 249 HG2 0.05 -0.02 0.11 -0.04 2.03 2.13 1bspA1 PRO 249 HG3 -0.17 0.13 0.19 -0.04 2.03 2.13 1bspA1 PRO 249 HD2 0.00 -0.00 0.20 -0.04 3.68 3.84 1bspA1 PRO 249 HD3 -0.46 0.19 0.38 -0.04 3.65 3.71 1bspA1 GLU 250 H -0.10 -0.01 -0.45 -0.55 8.60 7.49 1bspA1 GLU 250 HA -0.07 0.15 0.47 -0.75 4.29 4.08 1bspA1 GLU 250 HB2 -0.06 -0.03 -0.06 -0.04 2.09 1.90 1bspA1 GLU 250 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.93 1bspA1 GLU 250 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 1bspA1 GLU 250 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 1bspA1 VAL 251 H -0.23 0.45 -0.28 -0.55 8.24 7.63 1bspA1 VAL 251 HA -0.28 -0.04 0.54 -0.75 4.13 3.60 1bspA1 VAL 251 HB -0.74 0.11 0.05 -0.04 2.12 1.51 1bspA1 VAL 251 HG13 -1.20 -0.04 -0.25 -0.04 0.97 -0.56 1bspA1 VAL 251 HG23 -0.34 -0.03 -0.01 -0.04 0.95 0.53 1bspA1 LYS 252 H -0.21 0.01 0.20 -0.55 8.42 7.87 1bspA1 LYS 252 HA -0.13 0.29 0.79 -0.75 4.32 4.52 1bspA1 LYS 252 HB2 -0.09 -0.08 0.01 -0.04 1.87 1.67 1bspA1 LYS 252 HB3 -0.08 0.03 0.06 -0.04 1.79 1.75 1bspA1 LYS 252 HG2 -0.10 0.17 -0.21 -0.04 1.46 1.27 1bspA1 LYS 252 HG3 -0.07 -0.06 -0.04 -0.04 1.46 1.25 1bspA1 LYS 252 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.54 1bspA1 LYS 252 HD3 -0.10 0.16 -0.25 -0.04 1.68 1.46 1bspA1 LYS 252 HE2 -0.07 0.07 -0.09 -0.04 2.99 2.85 1bspA1 LYS 252 HE3 -0.06 -0.09 -0.04 -0.04 2.99 2.75 1bspA1 ASP 253 H -0.21 0.02 0.08 -0.55 8.40 7.74 1bspA1 ASP 253 HA -0.04 0.26 0.95 -0.75 4.63 5.04 1bspA1 ASP 253 HB2 -0.03 0.10 -0.00 -0.04 2.71 2.74 1bspA1 ASP 253 HB3 -0.07 -0.03 0.08 -0.04 2.70 2.64 1bspA1 PHE 254 H 0.04 0.27 0.06 -0.55 8.34 8.16 1bspA1 PHE 254 HA 0.11 0.10 0.25 -0.75 4.62 4.33 1bspA1 PHE 254 HB2 -0.19 0.09 0.06 -0.04 3.15 3.07 1bspA1 PHE 254 HB3 -0.64 -0.04 0.07 -0.04 3.06 2.41 1bspA1 PHE 254 HD2 -0.71 0.02 -0.14 -0.04 7.28 6.41 1bspA1 PHE 254 HE2 0.04 0.10 -0.12 -0.04 7.38 7.36 1bspA1 PHE 254 HZ 0.18 -0.08 -0.24 -0.04 7.32 7.13 1bspA1 TYR 255 H -0.11 0.08 -0.24 -0.55 8.29 7.46 1bspA1 TYR 255 HA -0.08 0.15 0.47 -0.75 4.56 4.34 1bspA1 TYR 255 HB2 0.05 -0.02 0.00 -0.04 3.06 3.05 1bspA1 TYR 255 HB3 0.04 0.04 0.13 -0.04 2.98 3.16 1bspA1 TYR 255 HD2 0.12 0.02 -0.01 -0.04 7.15 7.24 1bspA1 TYR 255 HE2 0.24 0.09 0.01 -0.04 6.85 7.16 1bspA1 ASP 256 H -0.14 0.50 -0.63 -0.55 8.40 7.57 1bspA1 ASP 256 HA -0.01 0.20 0.90 -0.75 4.63 4.96 1bspA1 ASP 256 HB2 -0.20 0.11 0.08 -0.04 2.71 2.66 1bspA1 ASP 256 HB3 -0.15 -0.06 0.08 -0.04 2.70 2.53 1bspA1 PHE 257 H -0.04 0.30 -0.04 -0.55 8.34 8.00 1bspA1 PHE 257 HA -0.12 0.01 0.54 -0.75 4.62 4.30 1bspA1 PHE 257 HB2 -0.15 0.09 0.10 -0.04 3.15 3.14 1bspA1 PHE 257 HB3 0.09 -0.02 -0.06 -0.04 3.06 3.03 1bspA1 PHE 257 HD2 -0.39 0.08 0.07 -0.04 7.28 7.00 1bspA1 PHE 257 HE2 -0.17 0.02 -0.10 -0.04 7.38 7.09 1bspA1 PHE 257 HZ -0.11 0.12 -0.04 -0.04 7.32 7.25 1bspA1 THR 258 H 0.15 0.13 0.23 -0.55 8.28 8.24 1bspA1 THR 258 HA 0.16 0.26 0.79 -0.75 4.39 4.85 1bspA1 THR 258 HB 0.11 -0.02 0.14 -0.04 4.32 4.51 1bspA1 THR 258 HG23 0.06 0.09 -0.17 -0.04 1.22 1.15 1bspA1 ILE 259 H 0.17 0.22 0.14 -0.55 8.25 8.22 1bspA1 ILE 259 HA 0.35 0.10 0.33 -0.75 4.18 4.21 1bspA1 ILE 259 HB 0.12 0.02 0.10 -0.04 1.89 2.10 1bspA1 ILE 259 HG12 0.07 0.04 0.02 -0.04 1.49 1.57 1bspA1 ILE 259 HG13 0.16 0.04 -0.05 -0.04 1.21 1.32 1bspA1 ILE 259 HG23 0.11 0.02 0.04 -0.04 0.93 1.06 1bspA1 ILE 259 HD13 0.09 -0.02 0.06 -0.04 0.88 0.97 1bspA1 ASP 260 H 0.18 0.01 -0.29 -0.55 8.40 7.75 1bspA1 ASP 260 HA 0.22 0.15 0.39 -0.75 4.63 4.64 1bspA1 ASP 260 HB2 0.13 -0.02 0.03 -0.04 2.71 2.81 1bspA1 ASP 260 HB3 0.15 0.05 0.03 -0.04 2.70 2.89 1bspA1 ASP 261 H 0.14 0.22 -0.31 -0.55 8.40 7.90 1bspA1 ASP 261 HA 0.11 0.08 0.36 -0.75 4.63 4.43 1bspA1 ASP 261 HB2 -0.36 0.13 0.15 -0.04 2.71 2.59 1bspA1 ASP 261 HB3 -0.37 -0.13 0.25 -0.04 2.70 2.40 1bspA1 PHE 262 H 0.40 0.33 -0.58 -0.55 8.34 7.94 1bspA1 PHE 262 HA 0.11 0.42 1.10 -0.75 4.62 5.50 1bspA1 PHE 262 HB2 0.30 0.03 0.01 -0.04 3.15 3.44 1bspA1 PHE 262 HB3 0.18 -0.08 -0.05 -0.04 3.06 3.07 1bspA1 PHE 262 HD2 0.01 0.05 -0.06 -0.04 7.28 7.23 1bspA1 PHE 262 HE2 -0.20 0.02 -0.18 -0.04 7.38 6.98 1bspA1 PHE 262 HZ -0.57 0.01 -0.12 -0.04 7.32 6.59 1bspA1 LYS 263 H 0.33 0.46 0.20 -0.55 8.42 8.86 1bspA1 LYS 263 HA 0.28 0.03 0.69 -0.75 4.32 4.56 1bspA1 LYS 263 HB2 0.40 0.10 -0.40 -0.04 1.87 1.93 1bspA1 LYS 263 HB3 0.21 -0.06 -0.01 -0.04 1.79 1.88 1bspA1 LYS 263 HG2 0.25 -0.04 0.14 -0.04 1.46 1.76 1bspA1 LYS 263 HG3 0.11 0.02 0.01 -0.04 1.46 1.56 1bspA1 LYS 263 HD2 -0.08 -0.03 -0.10 -0.04 1.69 1.43 1bspA1 LYS 263 HD3 0.01 0.12 -0.25 -0.04 1.68 1.52 1bspA1 LYS 263 HE2 0.10 -0.01 0.04 -0.04 2.99 3.08 1bspA1 LYS 263 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 1bspA1 LEU 264 H -1.00 0.11 0.16 -0.55 8.37 7.10 1bspA1 LEU 264 HA -0.36 0.20 0.83 -0.75 4.35 4.26 1bspA1 LEU 264 HB2 -2.30 -0.07 0.11 -0.04 1.64 -0.66 1bspA1 LEU 264 HB3 -0.82 -0.04 0.03 -0.04 1.64 0.78 1bspA1 LEU 264 HG -0.49 0.04 -0.16 -0.04 1.64 0.99 1bspA1 LEU 264 HD13 -0.33 0.02 -0.12 -0.04 0.93 0.45 1bspA1 LEU 264 HD23 -1.15 -0.02 -0.04 -0.04 0.89 -0.36 1bspA1 ILE 265 H -0.12 0.92 0.33 -0.55 8.25 8.84 1bspA1 ILE 265 HA -0.03 0.09 0.98 -0.75 4.18 4.46 1bspA1 ILE 265 HB -0.01 0.04 0.18 -0.04 1.89 2.06 1bspA1 ILE 265 HG12 -0.04 0.00 -0.14 -0.04 1.49 1.27 1bspA1 ILE 265 HG13 0.00 0.03 -0.44 -0.04 1.21 0.77 1bspA1 ILE 265 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1bspA1 ILE 265 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 1bspA1 ASN 266 H -0.00 0.16 0.15 -0.55 8.53 8.29 1bspA1 ASN 266 HA -0.01 0.04 0.29 -0.75 4.76 4.32 1bspA1 ASN 266 HB2 -0.01 0.15 -0.12 -0.04 2.88 2.86 1bspA1 ASN 266 HB3 -0.01 0.04 0.36 -0.04 2.79 3.13 1bspA1 ASN 266 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.98 1bspA1 ASN 266 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 1bspA1 TYR 267 H 0.11 0.07 -0.08 -0.55 8.29 7.84 1bspA1 TYR 267 HA -0.03 0.18 0.49 -0.75 4.56 4.45 1bspA1 TYR 267 HB2 -0.10 -0.05 -0.05 -0.04 3.06 2.82 1bspA1 TYR 267 HB3 0.06 -0.02 0.15 -0.04 2.98 3.12 1bspA1 TYR 267 HD2 0.18 0.06 -0.05 -0.04 7.15 7.30 1bspA1 TYR 267 HE2 0.17 0.17 0.10 -0.04 6.85 7.25 1bspA1 LYS 268 H 0.05 0.41 0.21 -0.55 8.42 8.53 1bspA1 LYS 268 HA -0.41 0.05 0.62 -0.75 4.32 3.82 1bspA1 LYS 268 HB2 -0.46 0.01 0.13 -0.04 1.87 1.50 1bspA1 LYS 268 HB3 -1.04 0.03 0.02 -0.04 1.79 0.76 1bspA1 LYS 268 HG2 -0.16 0.05 -0.11 -0.04 1.46 1.20 1bspA1 LYS 268 HG3 -0.28 -0.00 0.02 -0.04 1.46 1.16 1bspA1 LYS 268 HD2 -0.37 0.02 -0.01 -0.04 1.69 1.29 1bspA1 LYS 268 HD3 -0.26 -0.01 -0.10 -0.04 1.68 1.26 1bspA1 LYS 268 HE2 -0.12 -0.05 -0.07 -0.04 2.99 2.71 1bspA1 LYS 268 HE3 -0.14 0.02 -0.02 -0.04 2.99 2.81 1bspA1 HIS 269 H -0.58 0.16 0.14 -0.55 8.41 7.60 1bspA1 HIS 269 HA 0.35 0.31 0.84 -0.75 4.63 5.37 1bspA1 HIS 269 HB2 -0.02 -0.18 -0.25 -0.04 3.26 2.76 1bspA1 HIS 269 HB3 -0.18 0.10 -0.16 -0.04 3.20 2.92 1bspA1 HIS 269 HD2 -1.57 0.03 -0.17 -0.04 6.97 5.21 1bspA1 HIS 269 HE1 -0.09 -0.02 -0.09 -0.04 7.75 7.51 1bspA1 GLY 270 H 0.25 0.15 -0.15 -0.55 8.43 8.13 1bspA1 GLY 270 HA2 0.20 0.05 0.37 -0.51 4.01 4.12 1bspA1 GLY 270 HA3 0.12 0.15 0.22 -0.51 4.01 3.98 1bspA1 ASP 271 H 0.11 0.16 0.01 -0.55 8.40 8.14 1bspA1 ASP 271 HA 0.09 0.01 0.18 -0.75 4.63 4.16 1bspA1 ASP 271 HB2 0.05 0.17 -0.16 -0.04 2.71 2.73 1bspA1 ASP 271 HB3 0.02 0.04 0.09 -0.04 2.70 2.81 1bspA1 LYS 272 H 0.00 0.15 0.14 -0.55 8.42 8.16 1bspA1 LYS 272 HA -0.03 0.04 0.66 -0.75 4.32 4.23 1bspA1 LYS 272 HB2 -0.03 0.04 0.15 -0.04 1.87 2.00 1bspA1 LYS 272 HB3 -0.04 -0.04 0.06 -0.04 1.79 1.73 1bspA1 LYS 272 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1bspA1 LYS 272 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 1bspA1 LYS 272 HD2 -0.02 0.03 0.02 -0.04 1.69 1.69 1bspA1 LYS 272 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 1bspA1 LYS 272 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1bspA1 LYS 272 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1bspA1 LEU 273 H -0.08 0.10 -0.00 -0.55 8.37 7.85 1bspA1 LEU 273 HA -0.19 0.12 0.44 -0.75 4.35 3.96 1bspA1 LEU 273 HB2 -0.06 0.01 -0.09 -0.04 1.64 1.47 1bspA1 LEU 273 HB3 -0.28 -0.05 0.18 -0.04 1.64 1.44 1bspA1 LEU 273 HG -0.05 0.12 -0.10 -0.04 1.64 1.57 1bspA1 LEU 273 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1bspA1 LEU 273 HD23 -0.15 -0.01 0.07 -0.04 0.89 0.76 1bspA1 LEU 274 H -0.16 0.10 0.06 -0.55 8.37 7.83 1bspA1 LEU 274 HA -0.07 0.09 0.62 -0.75 4.35 4.24 1bspA1 LEU 274 HB2 -0.05 -0.04 0.11 -0.04 1.64 1.61 1bspA1 LEU 274 HB3 -0.09 0.01 0.04 -0.04 1.64 1.56 1bspA1 LEU 274 HG -0.01 0.10 -0.17 -0.04 1.64 1.53 1bspA1 LEU 274 HD13 0.06 -0.07 0.11 -0.04 0.93 0.99 1bspA1 LEU 274 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1bspA1 PHE 275 H 0.15 0.17 0.19 -0.55 8.34 8.30 1bspA1 PHE 275 HA -0.11 0.14 0.80 -0.75 4.62 4.69 1bspA1 PHE 275 HB2 -0.31 -0.03 0.05 -0.04 3.15 2.82 1bspA1 PHE 275 HB3 -1.29 -0.03 0.04 -0.04 3.06 1.75 1bspA1 PHE 275 HD2 -0.17 -0.08 0.05 -0.04 7.28 7.04 1bspA1 PHE 275 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 1bspA1 PHE 275 HZ 0.03 0.01 -0.14 -0.04 7.32 7.18 1bspA1 GLU 276 H 0.09 0.10 0.06 -0.55 8.60 8.31 1bspA1 GLU 276 HA 0.05 0.09 0.45 -0.75 4.29 4.13 1bspA1 GLU 276 HB2 -0.46 -0.08 -0.04 -0.04 2.09 1.46 1bspA1 GLU 276 HB3 -0.07 0.11 0.00 -0.04 1.99 1.99 1bspA1 GLU 276 HG2 -0.11 0.05 -0.02 -0.04 2.34 2.22 1bspA1 GLU 276 HG3 -0.19 -0.02 0.03 -0.04 2.34 2.12 1bspA1 VAL 277 H 0.14 0.20 0.19 -0.55 8.24 8.22 1bspA1 VAL 277 HA 0.29 0.11 0.81 -0.75 4.13 4.58 1bspA1 VAL 277 HB 0.09 0.06 0.01 -0.04 2.12 2.24 1bspA1 VAL 277 HG13 0.09 0.01 -0.01 -0.04 0.97 1.01 1bspA1 VAL 277 HG23 0.05 -0.00 0.04 -0.04 0.95 0.99 1bspA1 ALA 278 H 0.07 0.17 0.13 -0.55 8.40 8.22 1bspA1 ALA 278 HA -0.04 0.01 0.83 -0.75 4.34 4.39 1bspA1 ALA 278 HB3 -0.95 0.01 -0.08 -0.04 1.41 0.34 1bspA1 VAL 279 H -0.08 0.40 0.08 -0.55 8.24 8.10 1bspA1 VAL 279 HA -0.05 0.22 0.66 -0.75 4.13 4.21 1bspA1 VAL 279 HB -0.05 0.04 0.06 -0.04 2.12 2.14 1bspA1 VAL 279 HG13 -0.09 0.02 0.03 -0.04 0.97 0.88 1bspA1 VAL 279 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.70