============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 7 1.000 6.244 9.770 25.127 -99.200 -91.000 TYR 9 0.840 2.479 12.016 23.326 -99.200 -91.000 TYR 12 0.840 11.369 19.757 28.445 -99.200 -91.000 HIS 13 0.900 9.259 11.244 27.939 -99.200 -91.000 TYR 19 0.840 17.642 6.987 19.384 -99.200 -91.000 PHE 21 1.000 6.558 8.553 20.573 -99.200 -91.000 HIS 29 0.900 -0.835 4.574 14.226 -99.200 -91.000 TYR 42 0.840 33.855 11.467 17.983 -99.200 -91.000 TYR 48 0.840 17.578 4.378 15.024 -99.200 -91.000 PHE 52 1.000 5.502 10.240 10.599 -99.200 -91.000 TRP 63 1.040 15.507 17.384 6.873 -99.200 -91.000 TRP6 63 1.020 16.171 15.147 7.261 -99.200 -91.000 HIS 69 0.900 22.452 24.909 17.539 -99.200 -91.000 TRP 73 1.040 16.839 19.033 26.902 -99.200 -91.000 TRP6 73 1.020 16.477 18.259 29.112 -99.200 -91.000 TRP 81 1.040 1.827 17.346 20.470 -99.200 -91.000 TRP6 81 1.020 1.085 18.370 18.467 -99.200 -91.000 PHE 82 1.000 5.582 19.409 14.749 -99.200 -91.000 PHE 86 1.000 4.125 14.889 11.008 -99.200 -91.000 TYR 90 0.840 -3.282 9.357 5.640 -99.200 -91.000 PHE 96 1.000 -0.424 15.363 8.099 -99.200 -91.000 PHE 106 1.000 11.865 10.778 3.919 -99.200 -91.000 PHE 116 1.000 17.615 14.618 24.225 -99.200 -91.000 PHE 118 1.000 28.663 16.375 27.904 -99.200 -91.000 HIS 120 0.900 17.934 13.953 29.065 -99.200 -91.000 TRP 126 1.040 27.940 19.633 24.386 -99.200 -91.000 TRP6 126 1.020 30.038 20.593 24.893 -99.200 -91.000 TRP 147 1.040 24.500 22.211 8.162 -99.200 -91.000 TRP6 147 1.020 23.144 20.485 7.286 -99.200 -91.000 PHE 151 1.000 33.607 25.221 7.184 -99.200 -91.000 TYR 165 0.840 35.920 24.312 15.878 -99.200 -91.000 HIS 166 0.900 34.885 27.492 11.380 -99.200 -91.000 TYR 169 0.840 36.574 17.947 6.612 -99.200 -91.000 PHE 182 1.000 17.219 9.721 3.883 -99.200 -91.000 HIS 186 0.900 13.788 12.036 -1.738 -99.200 -91.000 PHE 189 1.000 13.985 14.929 1.610 -99.200 -91.000 PHE 192 1.000 17.348 20.658 5.242 -99.200 -91.000 HIS 196 0.900 18.074 25.240 14.788 -99.200 -91.000 TYR 198 0.840 16.728 32.096 24.235 -99.200 -91.000 TYR 204 0.840 12.549 35.090 4.282 -99.200 -91.000 TYR 206 0.840 21.427 32.824 0.399 -99.200 -91.000 TYR 208 0.840 26.385 32.049 1.963 -99.200 -91.000 TYR 234 0.840 -2.297 27.860 22.894 -99.200 -91.000 TYR 238 0.840 7.434 31.886 16.283 -99.200 -91.000 TYR 240 0.840 7.218 37.914 8.236 -99.200 -91.000 TYR 248 0.840 22.762 35.241 15.274 -99.200 -91.000 TRP 257 1.040 24.070 21.709 1.648 -99.200 -91.000 TRP6 257 1.020 22.350 20.122 2.019 -99.200 -91.000 TYR 259 0.840 16.763 29.531 -1.931 -99.200 -91.000 TYR 265 0.840 7.903 26.313 -1.199 -99.200 -91.000 PHE 267 1.000 10.057 29.332 4.927 -99.200 -91.000 PHE 269 1.000 8.273 27.455 12.053 -99.200 -91.000 TYR 277 0.840 10.237 30.427 32.152 -99.200 -91.000 PHE 279 1.000 19.434 27.924 24.958 -99.200 -91.000 TRP 294 1.040 -0.537 20.670 13.320 -99.200 -91.000 TRP6 294 1.020 0.476 19.046 11.935 -99.200 -91.000 HIS 303 0.900 3.156 29.002 -0.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bavA1 ALA 1 HA 0.04 -0.03 0.12 -0.75 4.34 3.71 1bavA1 ALA 1 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 1bavA1 ARG 2 H 0.03 0.12 0.01 -0.55 8.46 8.07 1bavA1 ARG 2 HA 0.02 0.21 0.77 -0.75 4.34 4.59 1bavA1 ARG 2 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 1bavA1 ARG 2 HB3 0.01 0.02 0.21 -0.04 1.80 1.99 1bavA1 ARG 2 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 1bavA1 ARG 2 HG3 0.02 0.04 -0.15 -0.04 1.67 1.53 1bavA1 ARG 2 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1bavA1 ARG 2 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1bavA1 SER 3 H 0.06 0.41 -0.59 -0.55 8.46 7.80 1bavA1 SER 3 HA 0.02 0.12 0.35 -0.75 4.49 4.23 1bavA1 SER 3 HB2 0.03 0.35 0.06 -0.04 3.95 4.35 1bavA1 SER 3 HB3 0.05 -0.08 -0.24 -0.04 3.93 3.63 1bavA1 THR 4 H 0.05 0.26 0.08 -0.55 8.28 8.12 1bavA1 THR 4 HA 0.24 0.14 0.51 -0.75 4.39 4.52 1bavA1 THR 4 HB 0.35 0.02 0.05 -0.04 4.32 4.70 1bavA1 THR 4 HG23 -0.25 0.02 -0.10 -0.04 1.22 0.84 1bavA1 ASN 5 H 0.11 0.03 -0.16 -0.55 8.53 7.97 1bavA1 ASN 5 HA 0.18 0.14 0.40 -0.75 4.76 4.72 1bavA1 ASN 5 HB2 0.07 -0.04 0.00 -0.04 2.88 2.87 1bavA1 ASN 5 HB3 0.07 0.04 -0.04 -0.04 2.79 2.83 1bavA1 ASN 5 HD21 0.05 0.07 -0.00 -0.04 7.03 7.10 1bavA1 ASN 5 HD22 0.04 0.00 0.00 -0.04 7.74 7.74 1bavA1 THR 6 H 0.12 0.09 -0.65 -0.55 8.28 7.30 1bavA1 THR 6 HA 0.09 0.22 0.81 -0.75 4.39 4.76 1bavA1 THR 6 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 1bavA1 THR 6 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 1bavA1 PHE 7 H 0.23 0.27 -0.57 -0.55 8.34 7.72 1bavA1 PHE 7 HA -0.11 0.12 0.65 -0.75 4.62 4.52 1bavA1 PHE 7 HB2 -0.03 0.04 0.10 -0.04 3.15 3.22 1bavA1 PHE 7 HB3 -0.29 0.19 0.12 -0.04 3.06 3.04 1bavA1 PHE 7 HD2 -1.24 0.01 -0.25 -0.04 7.28 5.77 1bavA1 PHE 7 HE2 -0.69 -0.06 -0.13 -0.04 7.38 6.46 1bavA1 PHE 7 HZ -0.94 -0.10 -0.07 -0.04 7.32 6.17 1bavA1 ASN 8 H -0.77 0.15 0.07 -0.55 8.53 7.44 1bavA1 ASN 8 HA -0.11 0.14 0.71 -0.75 4.76 4.74 1bavA1 ASN 8 HB2 -0.16 0.09 0.03 -0.04 2.88 2.80 1bavA1 ASN 8 HB3 -0.25 -0.01 0.11 -0.04 2.79 2.60 1bavA1 ASN 8 HD21 -0.06 0.02 -0.10 -0.04 7.03 6.84 1bavA1 ASN 8 HD22 -0.08 0.04 -0.05 -0.04 7.74 7.61 1bavA1 TYR 9 H 0.24 0.25 0.11 -0.55 8.29 8.34 1bavA1 TYR 9 HA 0.20 0.20 0.67 -0.75 4.56 4.87 1bavA1 TYR 9 HB2 0.20 0.01 0.03 -0.04 3.06 3.26 1bavA1 TYR 9 HB3 0.31 -0.03 0.12 -0.04 2.98 3.33 1bavA1 TYR 9 HD2 0.13 -0.04 -0.05 -0.04 7.15 7.15 1bavA1 TYR 9 HE2 -0.07 0.07 -0.05 -0.04 6.85 6.76 1bavA1 ALA 10 H 0.03 0.08 -0.27 -0.55 8.40 7.69 1bavA1 ALA 10 HA -0.03 0.16 0.85 -0.75 4.34 4.56 1bavA1 ALA 10 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1bavA1 THR 11 H -0.10 0.39 -0.30 -0.55 8.28 7.73 1bavA1 THR 11 HA -0.20 0.06 0.63 -0.75 4.39 4.13 1bavA1 THR 11 HB -0.15 -0.03 -0.29 -0.04 4.32 3.81 1bavA1 THR 11 HG23 -0.45 0.05 -0.22 -0.04 1.22 0.56 1bavA1 TYR 12 H -0.03 0.13 0.12 -0.55 8.29 7.96 1bavA1 TYR 12 HA -0.02 0.09 0.76 -0.75 4.56 4.65 1bavA1 TYR 12 HB2 0.10 -0.01 0.13 -0.04 3.06 3.23 1bavA1 TYR 12 HB3 -0.24 0.09 -0.04 -0.04 2.98 2.75 1bavA1 TYR 12 HD2 0.18 0.00 -0.00 -0.04 7.15 7.28 1bavA1 TYR 12 HE2 0.18 0.05 -0.26 -0.04 6.85 6.78 1bavA1 HIS 13 H 0.17 0.12 0.14 -0.55 8.41 8.29 1bavA1 HIS 13 HA -0.04 0.20 0.79 -0.75 4.63 4.83 1bavA1 HIS 13 HB2 0.09 0.01 0.03 -0.04 3.26 3.35 1bavA1 HIS 13 HB3 0.04 -0.10 0.09 -0.04 3.20 3.18 1bavA1 HIS 13 HD2 -0.03 0.07 0.00 -0.04 6.97 6.97 1bavA1 HIS 13 HE1 -0.48 -0.02 -0.00 -0.04 7.75 7.20 1bavA1 THR 14 H -0.02 0.09 0.16 -0.55 8.28 7.96 1bavA1 THR 14 HA -1.24 0.28 0.76 -0.75 4.39 3.43 1bavA1 THR 14 HB -0.41 -0.06 0.16 -0.04 4.32 3.97 1bavA1 THR 14 HG23 -0.29 0.07 0.03 -0.04 1.22 0.98 1bavA1 LEU 15 H -0.46 0.24 0.12 -0.55 8.37 7.72 1bavA1 LEU 15 HA 0.12 0.11 0.31 -0.75 4.35 4.14 1bavA1 LEU 15 HB2 -0.04 0.05 0.09 -0.04 1.64 1.70 1bavA1 LEU 15 HB3 -0.17 -0.00 0.12 -0.04 1.64 1.55 1bavA1 LEU 15 HG -0.12 0.03 0.02 -0.04 1.64 1.53 1bavA1 LEU 15 HD13 -0.44 0.01 -0.22 -0.04 0.93 0.24 1bavA1 LEU 15 HD23 -0.40 -0.00 0.05 -0.04 0.89 0.50 1bavA1 ASP 16 H -0.11 0.11 -0.13 -0.55 8.40 7.72 1bavA1 ASP 16 HA 0.00 0.13 0.44 -0.75 4.63 4.45 1bavA1 ASP 16 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.68 1bavA1 ASP 16 HB3 0.02 0.09 -0.02 -0.04 2.70 2.75 1bavA1 GLU 17 H 0.01 0.01 -0.28 -0.55 8.60 7.80 1bavA1 GLU 17 HA 0.11 0.12 0.40 -0.75 4.29 4.16 1bavA1 GLU 17 HB2 0.14 -0.06 0.17 -0.04 2.09 2.30 1bavA1 GLU 17 HB3 0.18 0.09 0.03 -0.04 1.99 2.26 1bavA1 GLU 17 HG2 0.12 0.11 0.04 -0.04 2.34 2.57 1bavA1 GLU 17 HG3 0.05 -0.08 0.04 -0.04 2.34 2.31 1bavA1 ILE 18 H 0.12 0.42 -0.26 -0.55 8.25 7.97 1bavA1 ILE 18 HA 0.12 0.08 0.43 -0.75 4.18 4.05 1bavA1 ILE 18 HB 0.17 0.03 0.02 -0.04 1.89 2.08 1bavA1 ILE 18 HG12 0.05 0.02 -0.07 -0.04 1.49 1.45 1bavA1 ILE 18 HG13 0.17 -0.04 -0.14 -0.04 1.21 1.17 1bavA1 ILE 18 HG23 0.17 -0.00 -0.15 -0.04 0.93 0.91 1bavA1 ILE 18 HD13 0.13 -0.01 -0.19 -0.04 0.88 0.76 1bavA1 TYR 19 H 0.27 0.48 -0.11 -0.55 8.29 8.38 1bavA1 TYR 19 HA 0.09 0.02 0.43 -0.75 4.56 4.35 1bavA1 TYR 19 HB2 0.10 0.06 0.19 -0.04 3.06 3.36 1bavA1 TYR 19 HB3 0.11 -0.00 0.02 -0.04 2.98 3.07 1bavA1 TYR 19 HD2 0.18 -0.05 -0.10 -0.04 7.15 7.14 1bavA1 TYR 19 HE2 0.09 -0.01 0.01 -0.04 6.85 6.89 1bavA1 ASP 20 H 0.17 0.58 -0.17 -0.55 8.40 8.44 1bavA1 ASP 20 HA 0.06 0.01 0.36 -0.75 4.63 4.31 1bavA1 ASP 20 HB2 0.12 0.08 0.21 -0.04 2.71 3.08 1bavA1 ASP 20 HB3 0.08 0.02 -0.03 -0.04 2.70 2.73 1bavA1 PHE 21 H 0.18 0.56 -0.13 -0.55 8.34 8.39 1bavA1 PHE 21 HA -0.14 0.00 0.31 -0.75 4.62 4.03 1bavA1 PHE 21 HB2 -0.38 0.05 0.10 -0.04 3.15 2.88 1bavA1 PHE 21 HB3 -0.20 0.10 0.13 -0.04 3.06 3.06 1bavA1 PHE 21 HD2 -0.47 0.03 -0.07 -0.04 7.28 6.72 1bavA1 PHE 21 HE2 -0.20 0.01 -0.01 -0.04 7.38 7.14 1bavA1 PHE 21 HZ -0.07 0.01 -0.04 -0.04 7.32 7.18 1bavA1 MET 22 H 0.03 0.38 -0.38 -0.55 8.47 7.96 1bavA1 MET 22 HA -0.30 0.02 0.42 -0.75 4.52 3.91 1bavA1 MET 22 HB2 -0.14 0.16 0.13 -0.04 2.15 2.26 1bavA1 MET 22 HB3 -0.19 -0.04 -0.02 -0.04 2.03 1.74 1bavA1 MET 22 HG2 0.01 -0.03 -0.00 -0.04 2.63 2.56 1bavA1 MET 22 HG3 0.11 0.21 0.05 -0.04 2.56 2.89 1bavA1 MET 22 HE3 0.19 -0.02 -0.14 -0.04 2.10 2.09 1bavA1 ASP 23 H -0.13 0.44 -0.13 -0.55 8.40 8.03 1bavA1 ASP 23 HA -0.16 0.00 0.36 -0.75 4.63 4.08 1bavA1 ASP 23 HB2 -0.07 0.19 0.16 -0.04 2.71 2.95 1bavA1 ASP 23 HB3 -0.09 -0.04 0.03 -0.04 2.70 2.57 1bavA1 LEU 24 H -0.18 0.37 -0.22 -0.55 8.37 7.79 1bavA1 LEU 24 HA -0.11 0.06 0.48 -0.75 4.35 4.03 1bavA1 LEU 24 HB2 -0.21 0.09 0.05 -0.04 1.64 1.54 1bavA1 LEU 24 HB3 -0.12 -0.12 -0.13 -0.04 1.64 1.23 1bavA1 LEU 24 HG -0.04 0.03 -0.08 -0.04 1.64 1.51 1bavA1 LEU 24 HD13 0.03 0.00 -0.19 -0.04 0.93 0.74 1bavA1 LEU 24 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1bavA1 LEU 25 H -0.46 0.57 -0.14 -0.55 8.37 7.79 1bavA1 LEU 25 HA -0.18 -0.02 0.38 -0.75 4.35 3.78 1bavA1 LEU 25 HB2 -0.86 0.05 0.10 -0.04 1.64 0.88 1bavA1 LEU 25 HB3 -0.35 0.07 0.10 -0.04 1.64 1.42 1bavA1 LEU 25 HG -0.07 0.03 -0.13 -0.04 1.64 1.43 1bavA1 LEU 25 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.77 1bavA1 LEU 25 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 1bavA1 VAL 26 H -0.21 0.55 -0.12 -0.55 8.24 7.92 1bavA1 VAL 26 HA -0.12 0.13 0.27 -0.75 4.13 3.67 1bavA1 VAL 26 HB -0.15 0.02 0.12 -0.04 2.12 2.07 1bavA1 VAL 26 HG13 -0.11 0.07 0.02 -0.04 0.97 0.91 1bavA1 VAL 26 HG23 -0.20 0.02 -0.11 -0.04 0.95 0.63 1bavA1 ALA 27 H -0.12 0.45 -0.22 -0.55 8.40 7.96 1bavA1 ALA 27 HA -0.08 -0.03 0.32 -0.75 4.34 3.80 1bavA1 ALA 27 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 1bavA1 GLN 28 H -0.11 0.35 -0.47 -0.55 8.47 7.69 1bavA1 GLN 28 HA -0.18 0.07 0.77 -0.75 4.36 4.26 1bavA1 GLN 28 HB2 -0.10 0.10 0.11 -0.04 2.15 2.22 1bavA1 GLN 28 HB3 -0.38 -0.08 0.06 -0.04 2.02 1.58 1bavA1 GLN 28 HG2 -0.10 -0.05 0.03 -0.04 2.40 2.24 1bavA1 GLN 28 HG3 -0.10 0.14 0.02 -0.04 2.39 2.42 1bavA1 GLN 28 HE21 0.04 -0.23 -0.01 -0.04 6.97 6.73 1bavA1 GLN 28 HE22 0.05 0.18 -0.00 -0.04 7.69 7.88 1bavA1 HIS 29 H -0.04 0.43 -0.04 -0.55 8.41 8.21 1bavA1 HIS 29 HA -0.03 0.12 0.82 -0.75 4.63 4.78 1bavA1 HIS 29 HB2 -0.05 0.03 0.18 -0.04 3.26 3.39 1bavA1 HIS 29 HB3 -0.01 -0.11 0.22 -0.04 3.20 3.26 1bavA1 HIS 29 HD2 -0.05 0.03 -0.04 -0.04 6.97 6.86 1bavA1 HIS 29 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1bavA1 PRO 30 HA -0.06 0.20 0.41 -0.51 4.44 4.48 1bavA1 PRO 30 HB2 -0.04 -0.04 0.01 -0.04 2.28 2.17 1bavA1 PRO 30 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 1bavA1 PRO 30 HG2 -0.04 -0.06 0.02 -0.04 2.03 1.91 1bavA1 PRO 30 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 1bavA1 PRO 30 HD2 -0.07 0.11 -0.17 -0.04 3.68 3.51 1bavA1 PRO 30 HD3 -0.08 0.30 -0.25 -0.04 3.65 3.57 1bavA1 GLU 31 H -0.00 0.07 -0.30 -0.55 8.60 7.81 1bavA1 GLU 31 HA -0.02 0.06 0.43 -0.75 4.29 4.01 1bavA1 GLU 31 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 1bavA1 GLU 31 HB3 -0.00 0.06 -0.03 -0.04 1.99 1.97 1bavA1 GLU 31 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1bavA1 GLU 31 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1bavA1 LEU 32 H 0.00 0.17 -0.11 -0.55 8.37 7.88 1bavA1 LEU 32 HA -0.10 0.32 0.75 -0.75 4.35 4.58 1bavA1 LEU 32 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 1bavA1 LEU 32 HB3 0.02 0.04 0.08 -0.04 1.64 1.75 1bavA1 LEU 32 HG 0.06 -0.09 -0.06 -0.04 1.64 1.51 1bavA1 LEU 32 HD13 -0.52 0.02 -0.09 -0.04 0.93 0.30 1bavA1 LEU 32 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 1bavA1 VAL 33 H -0.08 0.48 0.12 -0.55 8.24 8.20 1bavA1 VAL 33 HA -0.29 0.38 1.17 -0.75 4.13 4.64 1bavA1 VAL 33 HB -1.03 -0.00 -0.12 -0.04 2.12 0.92 1bavA1 VAL 33 HG13 -0.13 -0.02 -0.08 -0.04 0.97 0.70 1bavA1 VAL 33 HG23 -0.55 -0.05 -0.26 -0.04 0.95 0.05 1bavA1 SER 34 H -0.22 0.56 0.33 -0.55 8.46 8.59 1bavA1 SER 34 HA -0.13 0.12 0.84 -0.75 4.49 4.57 1bavA1 SER 34 HB2 -0.04 -0.02 0.06 -0.04 3.95 3.90 1bavA1 SER 34 HB3 -0.06 0.12 -0.06 -0.04 3.93 3.89 1bavA1 LYS 35 H -0.12 0.16 0.17 -0.55 8.42 8.08 1bavA1 LYS 35 HA -0.10 0.25 0.99 -0.75 4.32 4.71 1bavA1 LYS 35 HB2 -0.23 -0.00 0.01 -0.04 1.87 1.61 1bavA1 LYS 35 HB3 -0.23 -0.01 0.10 -0.04 1.79 1.61 1bavA1 LYS 35 HG2 -0.35 -0.01 -0.27 -0.04 1.46 0.79 1bavA1 LYS 35 HG3 -0.25 0.01 -0.05 -0.04 1.46 1.12 1bavA1 LYS 35 HD2 -1.29 -0.06 -0.09 -0.04 1.69 0.21 1bavA1 LYS 35 HD3 -0.48 -0.01 -0.09 -0.04 1.68 1.06 1bavA1 LYS 35 HE2 -0.41 0.03 -0.06 -0.04 2.99 2.51 1bavA1 LYS 35 HE3 -1.01 -0.03 -0.13 -0.04 2.99 1.78 1bavA1 LEU 36 H 0.04 0.68 0.40 -0.55 8.37 8.95 1bavA1 LEU 36 HA 0.09 0.20 0.98 -0.75 4.35 4.87 1bavA1 LEU 36 HB2 0.12 -0.10 0.05 -0.04 1.64 1.66 1bavA1 LEU 36 HB3 0.18 0.06 -0.02 -0.04 1.64 1.82 1bavA1 LEU 36 HG 0.13 0.03 -0.23 -0.04 1.64 1.53 1bavA1 LEU 36 HD13 0.47 -0.00 -0.10 -0.04 0.93 1.26 1bavA1 LEU 36 HD23 0.13 0.06 -0.23 -0.04 0.89 0.81 1bavA1 GLN 37 H 0.16 0.21 0.15 -0.55 8.47 8.43 1bavA1 GLN 37 HA 0.20 0.24 1.03 -0.75 4.36 5.07 1bavA1 GLN 37 HB2 0.36 -0.02 0.07 -0.04 2.15 2.52 1bavA1 GLN 37 HB3 0.13 0.01 0.19 -0.04 2.02 2.30 1bavA1 GLN 37 HG2 -0.01 -0.12 -0.11 -0.04 2.40 2.12 1bavA1 GLN 37 HG3 -0.22 0.11 0.14 -0.04 2.39 2.38 1bavA1 GLN 37 HE21 0.07 0.00 -0.01 -0.04 6.97 7.00 1bavA1 GLN 37 HE22 0.15 0.02 0.02 -0.04 7.69 7.83 1bavA1 ILE 38 H 0.02 0.41 0.21 -0.55 8.25 8.34 1bavA1 ILE 38 HA 0.09 0.24 0.88 -0.75 4.18 4.64 1bavA1 ILE 38 HB 0.03 0.07 0.12 -0.04 1.89 2.07 1bavA1 ILE 38 HG12 0.01 -0.00 -0.20 -0.04 1.49 1.26 1bavA1 ILE 38 HG13 0.02 -0.03 -0.33 -0.04 1.21 0.83 1bavA1 ILE 38 HG23 -0.29 0.02 -0.18 -0.04 0.93 0.43 1bavA1 ILE 38 HD13 0.06 0.02 -0.29 -0.04 0.88 0.63 1bavA1 GLY 39 H -0.02 0.26 0.05 -0.55 8.43 8.18 1bavA1 GLY 39 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 1bavA1 GLY 39 HA3 0.01 0.11 0.55 -0.51 4.01 4.17 1bavA1 ARG 40 H -0.00 0.25 0.15 -0.55 8.46 8.30 1bavA1 ARG 40 HA -0.03 0.26 0.84 -0.75 4.34 4.65 1bavA1 ARG 40 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.84 1bavA1 ARG 40 HB3 -0.02 -0.03 -0.19 -0.04 1.80 1.52 1bavA1 ARG 40 HG2 -0.03 0.04 -0.26 -0.04 1.67 1.38 1bavA1 ARG 40 HG3 -0.02 -0.09 -0.41 -0.04 1.67 1.10 1bavA1 ARG 40 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 1bavA1 ARG 40 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 1bavA1 SER 41 H 0.02 0.72 0.12 -0.55 8.46 8.77 1bavA1 SER 41 HA 0.06 0.06 0.48 -0.75 4.49 4.34 1bavA1 SER 41 HB2 0.10 -0.21 0.18 -0.04 3.95 3.97 1bavA1 SER 41 HB3 0.07 0.19 0.10 -0.04 3.93 4.25 1bavA1 TYR 42 H 0.17 0.02 0.18 -0.55 8.29 8.11 1bavA1 TYR 42 HA -0.00 0.17 0.38 -0.75 4.56 4.36 1bavA1 TYR 42 HB2 0.01 -0.10 0.15 -0.04 3.06 3.08 1bavA1 TYR 42 HB3 0.01 -0.09 0.06 -0.04 2.98 2.91 1bavA1 TYR 42 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.07 1bavA1 TYR 42 HE2 -0.01 0.10 0.03 -0.04 6.85 6.93 1bavA1 GLU 43 H 0.10 -0.08 -0.21 -0.55 8.60 7.87 1bavA1 GLU 43 HA -0.16 0.25 0.63 -0.75 4.29 4.26 1bavA1 GLU 43 HB2 0.06 -0.12 0.03 -0.04 2.09 2.01 1bavA1 GLU 43 HB3 0.02 0.11 0.15 -0.04 1.99 2.23 1bavA1 GLU 43 HG2 0.10 0.12 -0.02 -0.04 2.34 2.49 1bavA1 GLU 43 HG3 0.24 -0.18 -0.04 -0.04 2.34 2.32 1bavA1 GLY 44 H -0.05 0.57 -0.69 -0.55 8.43 7.71 1bavA1 GLY 44 HA2 -0.03 0.08 0.19 -0.51 4.01 3.73 1bavA1 GLY 44 HA3 -0.03 0.14 0.37 -0.51 4.01 3.98 1bavA1 ARG 45 H 0.02 -0.14 -0.28 -0.55 8.46 7.51 1bavA1 ARG 45 HA 0.04 0.24 0.55 -0.75 4.34 4.42 1bavA1 ARG 45 HB2 0.06 -0.22 0.01 -0.04 1.90 1.71 1bavA1 ARG 45 HB3 0.09 0.16 -0.00 -0.04 1.80 2.01 1bavA1 ARG 45 HG2 0.04 0.14 -0.08 -0.04 1.67 1.72 1bavA1 ARG 45 HG3 0.04 -0.10 -0.15 -0.04 1.67 1.42 1bavA1 ARG 45 HD2 0.06 -0.19 -0.26 -0.04 3.22 2.79 1bavA1 ARG 45 HD3 0.00 0.07 -0.08 -0.04 3.22 3.17 1bavA1 PRO 46 HA -0.15 0.14 0.63 -0.51 4.44 4.56 1bavA1 PRO 46 HB2 -1.00 0.03 -0.04 -0.04 2.28 1.23 1bavA1 PRO 46 HB3 -0.16 0.06 0.10 -0.04 2.02 1.98 1bavA1 PRO 46 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 1bavA1 PRO 46 HG3 0.09 0.07 0.07 -0.04 2.03 2.22 1bavA1 PRO 46 HD2 0.11 0.01 0.24 -0.04 3.68 4.00 1bavA1 PRO 46 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 1bavA1 ILE 47 H -0.19 0.89 0.42 -0.55 8.25 8.82 1bavA1 ILE 47 HA -0.05 0.11 0.81 -0.75 4.18 4.29 1bavA1 ILE 47 HB -0.03 -0.05 -0.03 -0.04 1.89 1.74 1bavA1 ILE 47 HG12 0.05 -0.01 -0.14 -0.04 1.49 1.35 1bavA1 ILE 47 HG13 -0.01 0.01 -0.35 -0.04 1.21 0.82 1bavA1 ILE 47 HG23 0.07 0.03 -0.09 -0.04 0.93 0.89 1bavA1 ILE 47 HD13 0.03 -0.02 -0.30 -0.04 0.88 0.55 1bavA1 TYR 48 H -0.02 0.17 0.13 -0.55 8.29 8.01 1bavA1 TYR 48 HA -0.04 0.33 1.23 -0.75 4.56 5.32 1bavA1 TYR 48 HB2 -0.24 -0.08 -0.03 -0.04 3.06 2.67 1bavA1 TYR 48 HB3 -0.13 0.08 -0.08 -0.04 2.98 2.81 1bavA1 TYR 48 HD2 -0.63 0.02 -0.20 -0.04 7.15 6.29 1bavA1 TYR 48 HE2 -0.25 -0.00 -0.07 -0.04 6.85 6.48 1bavA1 VAL 49 H 0.13 0.73 0.41 -0.55 8.24 8.96 1bavA1 VAL 49 HA 0.06 0.12 0.81 -0.75 4.13 4.37 1bavA1 VAL 49 HB 0.03 0.04 0.08 -0.04 2.12 2.23 1bavA1 VAL 49 HG13 0.27 -0.01 -0.23 -0.04 0.97 0.96 1bavA1 VAL 49 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.71 1bavA1 LEU 50 H 0.06 0.57 0.29 -0.55 8.37 8.75 1bavA1 LEU 50 HA -0.10 0.21 0.97 -0.75 4.35 4.67 1bavA1 LEU 50 HB2 0.11 0.01 0.25 -0.04 1.64 1.98 1bavA1 LEU 50 HB3 -0.28 0.08 -0.02 -0.04 1.64 1.38 1bavA1 LEU 50 HG -0.02 -0.10 -0.05 -0.04 1.64 1.43 1bavA1 LEU 50 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1bavA1 LEU 50 HD23 -0.20 0.02 -0.07 -0.04 0.89 0.59 1bavA1 LYS 51 H -0.13 0.74 0.28 -0.55 8.42 8.77 1bavA1 LYS 51 HA -0.27 0.21 1.09 -0.75 4.32 4.60 1bavA1 LYS 51 HB2 0.13 -0.09 -0.00 -0.04 1.87 1.86 1bavA1 LYS 51 HB3 -0.01 0.03 0.16 -0.04 1.79 1.92 1bavA1 LYS 51 HG2 -0.22 0.06 -0.49 -0.04 1.46 0.77 1bavA1 LYS 51 HG3 -0.77 0.01 -0.11 -0.04 1.46 0.56 1bavA1 LYS 51 HD2 0.35 -0.05 -0.09 -0.04 1.69 1.85 1bavA1 LYS 51 HD3 0.08 -0.04 -0.09 -0.04 1.68 1.59 1bavA1 LYS 51 HE2 -0.01 0.03 -0.16 -0.04 2.99 2.80 1bavA1 LYS 51 HE3 0.03 0.04 -0.13 -0.04 2.99 2.89 1bavA1 PHE 52 H 0.01 0.77 0.42 -0.55 8.34 8.98 1bavA1 PHE 52 HA -0.10 0.35 0.99 -0.75 4.62 5.10 1bavA1 PHE 52 HB2 -0.13 -0.10 0.25 -0.04 3.15 3.13 1bavA1 PHE 52 HB3 -0.12 0.05 0.04 -0.04 3.06 2.99 1bavA1 PHE 52 HD2 0.06 0.11 -0.12 -0.04 7.28 7.30 1bavA1 PHE 52 HE2 0.12 -0.02 -0.08 -0.04 7.38 7.36 1bavA1 PHE 52 HZ 0.05 -0.10 0.00 -0.04 7.32 7.24 1bavA1 SER 53 H -0.08 0.83 0.38 -0.55 8.46 9.04 1bavA1 SER 53 HA -0.11 0.12 0.72 -0.75 4.49 4.47 1bavA1 SER 53 HB2 -0.10 0.03 -0.17 -0.04 3.95 3.66 1bavA1 SER 53 HB3 -0.08 0.01 -0.12 -0.04 3.93 3.71 1bavA1 THR 54 H -0.12 0.30 0.19 -0.55 8.28 8.10 1bavA1 THR 54 HA -0.14 0.18 0.76 -0.75 4.39 4.43 1bavA1 THR 54 HB -0.07 -0.08 0.14 -0.04 4.32 4.27 1bavA1 THR 54 HG23 -0.40 -0.02 -0.05 -0.04 1.22 0.71 1bavA1 GLY 55 H -0.05 0.10 -0.08 -0.55 8.43 7.85 1bavA1 GLY 55 HA2 -0.02 0.04 0.18 -0.51 4.01 3.70 1bavA1 GLY 55 HA3 -0.02 0.11 0.89 -0.51 4.01 4.48 1bavA1 GLY 56 H -0.01 0.05 0.11 -0.55 8.43 8.04 1bavA1 GLY 56 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 1bavA1 GLY 56 HA3 -0.00 0.14 0.36 -0.51 4.01 4.00 1bavA1 SER 57 H -0.00 0.07 0.10 -0.55 8.46 8.08 1bavA1 SER 57 HA -0.01 0.07 0.39 -0.75 4.49 4.19 1bavA1 SER 57 HB2 -0.01 -0.07 0.15 -0.04 3.95 3.97 1bavA1 SER 57 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.98 1bavA1 ASN 58 H -0.03 0.10 0.05 -0.55 8.53 8.10 1bavA1 ASN 58 HA -0.07 0.09 0.47 -0.75 4.76 4.49 1bavA1 ASN 58 HB2 -0.12 -0.04 0.12 -0.04 2.88 2.80 1bavA1 ASN 58 HB3 -0.08 -0.06 0.18 -0.04 2.79 2.79 1bavA1 ASN 58 HD21 -0.20 0.18 -0.02 -0.04 7.03 6.95 1bavA1 ASN 58 HD22 -0.11 -0.11 0.05 -0.04 7.74 7.53 1bavA1 ARG 59 H 0.03 0.66 -0.13 -0.55 8.46 8.47 1bavA1 ARG 59 HA 0.02 0.00 0.26 -0.75 4.34 3.86 1bavA1 ARG 59 HB2 0.05 -0.04 0.02 -0.04 1.90 1.89 1bavA1 ARG 59 HB3 0.03 0.14 0.00 -0.04 1.80 1.92 1bavA1 ARG 59 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 1bavA1 ARG 59 HG3 0.01 -0.05 -0.08 -0.04 1.67 1.51 1bavA1 ARG 59 HD2 -0.01 0.10 -0.11 -0.04 3.22 3.16 1bavA1 ARG 59 HD3 -0.01 0.07 -0.41 -0.04 3.22 2.82 1bavA1 PRO 60 HA 0.08 0.21 0.57 -0.51 4.44 4.79 1bavA1 PRO 60 HB2 0.05 -0.01 0.10 -0.04 2.28 2.37 1bavA1 PRO 60 HB3 0.07 -0.02 0.11 -0.04 2.02 2.14 1bavA1 PRO 60 HG2 0.03 0.05 0.13 -0.04 2.03 2.20 1bavA1 PRO 60 HG3 0.04 0.01 0.15 -0.04 2.03 2.19 1bavA1 PRO 60 HD2 0.02 0.36 0.35 -0.04 3.68 4.37 1bavA1 PRO 60 HD3 0.02 0.03 0.24 -0.04 3.65 3.90 1bavA1 ALA 61 H -0.03 0.42 0.52 -0.55 8.40 8.77 1bavA1 ALA 61 HA 0.05 0.32 1.22 -0.75 4.34 5.18 1bavA1 ALA 61 HB3 -0.58 -0.00 -0.05 -0.04 1.41 0.74 1bavA1 ILE 62 H 0.26 0.58 0.33 -0.55 8.25 8.87 1bavA1 ILE 62 HA 0.43 0.10 1.04 -0.75 4.18 5.00 1bavA1 ILE 62 HB 0.15 0.07 0.20 -0.04 1.89 2.26 1bavA1 ILE 62 HG12 0.19 -0.04 -0.03 -0.04 1.49 1.57 1bavA1 ILE 62 HG13 0.14 0.03 -0.38 -0.04 1.21 0.97 1bavA1 ILE 62 HG23 0.19 -0.03 -0.15 -0.04 0.93 0.90 1bavA1 ILE 62 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 1bavA1 TRP 63 H 0.69 0.71 0.33 -0.55 7.97 9.14 1bavA1 TRP 63 HA 0.41 0.17 1.03 -0.75 4.62 5.47 1bavA1 TRP 63 HB2 -0.48 0.02 0.09 -0.04 3.23 2.82 1bavA1 TRP 63 HB3 -0.06 0.00 0.31 -0.04 3.23 3.44 1bavA1 TRP 63 HD1 -1.40 -0.10 -0.24 -0.04 7.22 5.44 1bavA1 TRP 63 HE1 -0.39 -0.10 -0.16 -0.04 10.20 9.51 1bavA1 TRP 63 HE3 -0.01 0.05 -0.02 -0.04 7.59 7.57 1bavA1 TRP 63 HZ2 0.06 -0.07 -0.05 -0.04 7.44 7.33 1bavA1 TRP 63 HZ3 -0.11 0.03 -0.09 -0.04 7.13 6.92 1bavA1 TRP 63 HH2 -0.04 -0.01 -0.09 -0.04 7.19 7.02 1bavA1 ILE 64 H -0.77 0.60 0.33 -0.55 8.25 7.86 1bavA1 ILE 64 HA -0.18 0.29 1.04 -0.75 4.18 4.58 1bavA1 ILE 64 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 1bavA1 ILE 64 HG12 0.13 0.02 -0.15 -0.04 1.49 1.45 1bavA1 ILE 64 HG13 0.11 -0.00 -0.56 -0.04 1.21 0.72 1bavA1 ILE 64 HG23 0.11 -0.03 -0.14 -0.04 0.93 0.83 1bavA1 ILE 64 HD13 0.27 -0.00 -0.14 -0.04 0.88 0.97 1bavA1 ASP 65 H -0.10 0.55 0.36 -0.55 8.40 8.67 1bavA1 ASP 65 HA -0.19 0.18 1.00 -0.75 4.63 4.87 1bavA1 ASP 65 HB2 0.24 0.01 0.14 -0.04 2.71 3.05 1bavA1 ASP 65 HB3 0.27 0.03 -0.11 -0.04 2.70 2.85 1bavA1 LEU 66 H 0.00 0.74 0.31 -0.55 8.37 8.88 1bavA1 LEU 66 HA 0.03 0.19 1.03 -0.75 4.35 4.85 1bavA1 LEU 66 HB2 -0.02 0.15 0.06 -0.04 1.64 1.79 1bavA1 LEU 66 HB3 -0.02 -0.09 -0.09 -0.04 1.64 1.40 1bavA1 LEU 66 HG 0.01 0.00 -0.63 -0.04 1.64 0.97 1bavA1 LEU 66 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.66 1bavA1 LEU 66 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 1bavA1 GLY 67 H -0.01 0.31 0.23 -0.55 8.43 8.42 1bavA1 GLY 67 HA2 0.02 0.16 0.32 -0.51 4.01 4.00 1bavA1 GLY 67 HA3 -0.03 0.10 0.28 -0.51 4.01 3.85 1bavA1 ILE 68 H -0.08 0.17 -0.23 -0.55 8.25 7.57 1bavA1 ILE 68 HA 0.08 0.01 0.24 -0.75 4.18 3.76 1bavA1 ILE 68 HB 0.09 0.04 -0.05 -0.04 1.89 1.93 1bavA1 ILE 68 HG12 0.15 -0.11 -0.10 -0.04 1.49 1.38 1bavA1 ILE 68 HG13 0.17 0.02 -0.08 -0.04 1.21 1.28 1bavA1 ILE 68 HG23 -0.33 -0.00 -0.18 -0.04 0.93 0.37 1bavA1 ILE 68 HD13 0.45 0.01 -0.10 -0.04 0.88 1.20 1bavA1 HIS 69 H -0.09 0.07 -0.34 -0.55 8.41 7.51 1bavA1 HIS 69 HA 0.01 0.42 0.91 -0.75 4.63 5.22 1bavA1 HIS 69 HB2 -0.04 -0.07 0.19 -0.04 3.26 3.31 1bavA1 HIS 69 HB3 -0.05 0.01 0.11 -0.04 3.20 3.22 1bavA1 HIS 69 HD2 0.03 0.16 0.05 -0.04 6.97 7.17 1bavA1 HIS 69 HE1 0.23 0.06 -0.04 -0.04 7.75 7.96 1bavA1 SER 70 H 0.19 0.26 0.02 -0.55 8.46 8.37 1bavA1 SER 70 HA 0.26 0.09 0.24 -0.75 4.49 4.32 1bavA1 SER 70 HB2 0.51 0.03 -0.36 -0.04 3.95 4.08 1bavA1 SER 70 HB3 0.33 -0.07 -0.08 -0.04 3.93 4.07 1bavA1 ARG 71 H 0.05 0.07 -0.15 -0.55 8.46 7.88 1bavA1 ARG 71 HA 0.05 0.19 0.53 -0.75 4.34 4.35 1bavA1 ARG 71 HB2 -0.31 0.04 0.17 -0.04 1.90 1.76 1bavA1 ARG 71 HB3 -0.13 0.13 -0.17 -0.04 1.80 1.59 1bavA1 ARG 71 HG2 -0.33 -0.10 -0.13 -0.04 1.67 1.06 1bavA1 ARG 71 HG3 -0.73 -0.04 -0.26 -0.04 1.67 0.60 1bavA1 ARG 71 HD2 -0.85 -0.05 -0.03 -0.04 3.22 2.25 1bavA1 ARG 71 HD3 -0.42 0.26 -0.22 -0.04 3.22 2.79 1bavA1 GLU 72 H 0.15 0.36 -0.33 -0.55 8.60 8.24 1bavA1 GLU 72 HA 0.34 0.11 0.61 -0.75 4.29 4.60 1bavA1 GLU 72 HB2 0.18 0.08 0.27 -0.04 2.09 2.58 1bavA1 GLU 72 HB3 0.27 -0.10 0.14 -0.04 1.99 2.26 1bavA1 GLU 72 HG2 0.53 0.08 -0.01 -0.04 2.34 2.90 1bavA1 GLU 72 HG3 0.07 -0.05 -0.03 -0.04 2.34 2.28 1bavA1 TRP 73 H 0.30 0.71 0.08 -0.55 7.97 8.50 1bavA1 TRP 73 HA 0.12 0.04 0.30 -0.75 4.62 4.33 1bavA1 TRP 73 HB2 -0.28 0.12 0.16 -0.04 3.23 3.19 1bavA1 TRP 73 HB3 -0.39 -0.06 -0.02 -0.04 3.23 2.72 1bavA1 TRP 73 HD1 0.22 0.08 -0.05 -0.04 7.22 7.43 1bavA1 TRP 73 HE1 0.08 0.00 0.01 -0.04 10.20 10.25 1bavA1 TRP 73 HE3 -1.18 -0.05 -0.00 -0.04 7.59 6.32 1bavA1 TRP 73 HZ2 -0.84 0.07 -0.22 -0.04 7.44 6.41 1bavA1 TRP 73 HZ3 -0.16 -0.04 -0.01 -0.04 7.13 6.88 1bavA1 TRP 73 HH2 -0.43 0.01 -0.01 -0.04 7.19 6.72 1bavA1 ILE 74 H 0.32 0.17 -0.21 -0.55 8.25 7.99 1bavA1 ILE 74 HA 0.39 0.09 0.38 -0.75 4.18 4.28 1bavA1 ILE 74 HB 0.25 0.04 0.06 -0.04 1.89 2.19 1bavA1 ILE 74 HG12 0.11 -0.01 -0.01 -0.04 1.49 1.54 1bavA1 ILE 74 HG13 0.09 -0.02 -0.01 -0.04 1.21 1.22 1bavA1 ILE 74 HG23 0.20 0.02 -0.12 -0.04 0.93 0.98 1bavA1 ILE 74 HD13 0.11 0.03 -0.05 -0.04 0.88 0.92 1bavA1 THR 75 H 0.19 0.45 -0.40 -0.55 8.28 7.98 1bavA1 THR 75 HA 0.03 0.11 0.48 -0.75 4.39 4.26 1bavA1 THR 75 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 1bavA1 THR 75 HG23 0.15 0.01 -0.16 -0.04 1.22 1.18 1bavA1 GLN 76 H 0.03 0.25 0.05 -0.55 8.47 8.26 1bavA1 GLN 76 HA -0.07 0.16 0.39 -0.75 4.36 4.09 1bavA1 GLN 76 HB2 -0.25 0.05 0.06 -0.04 2.15 1.97 1bavA1 GLN 76 HB3 -0.28 -0.03 -0.01 -0.04 2.02 1.67 1bavA1 GLN 76 HG2 -0.65 -0.07 0.05 -0.04 2.40 1.69 1bavA1 GLN 76 HG3 -0.18 0.03 0.02 -0.04 2.39 2.22 1bavA1 GLN 76 HE21 0.17 0.26 0.01 -0.04 6.97 7.37 1bavA1 GLN 76 HE22 -0.19 -0.08 0.04 -0.04 7.69 7.42 1bavA1 ALA 77 H 0.12 0.42 -0.34 -0.55 8.40 8.05 1bavA1 ALA 77 HA 0.10 0.03 0.47 -0.75 4.34 4.19 1bavA1 ALA 77 HB3 0.18 0.03 0.04 -0.04 1.41 1.62 1bavA1 THR 78 H -0.01 0.38 -0.23 -0.55 8.28 7.87 1bavA1 THR 78 HA -0.13 0.01 0.42 -0.75 4.39 3.94 1bavA1 THR 78 HB -0.20 0.09 0.23 -0.04 4.32 4.41 1bavA1 THR 78 HG23 -0.79 -0.03 -0.13 -0.04 1.22 0.23 1bavA1 GLY 79 H -0.10 0.54 -0.19 -0.55 8.43 8.13 1bavA1 GLY 79 HA2 -0.13 0.01 0.31 -0.51 4.01 3.69 1bavA1 GLY 79 HA3 -0.04 0.05 0.22 -0.51 4.01 3.72 1bavA1 VAL 80 H 0.01 0.47 -0.19 -0.55 8.24 7.99 1bavA1 VAL 80 HA -0.01 0.00 0.41 -0.75 4.13 3.79 1bavA1 VAL 80 HB 0.04 0.20 0.19 -0.04 2.12 2.51 1bavA1 VAL 80 HG13 -0.72 -0.01 -0.14 -0.04 0.97 0.06 1bavA1 VAL 80 HG23 -0.08 0.04 0.04 -0.04 0.95 0.91 1bavA1 TRP 81 H 0.24 0.48 -0.16 -0.55 7.97 7.99 1bavA1 TRP 81 HA -0.08 0.00 0.36 -0.75 4.62 4.15 1bavA1 TRP 81 HB2 0.01 0.05 0.12 -0.04 3.23 3.36 1bavA1 TRP 81 HB3 -0.06 0.13 0.14 -0.04 3.23 3.40 1bavA1 TRP 81 HD1 -0.13 -0.00 0.01 -0.04 7.22 7.05 1bavA1 TRP 81 HE1 -0.15 -0.01 -0.02 -0.04 10.20 9.99 1bavA1 TRP 81 HE3 0.35 0.10 -0.41 -0.04 7.59 7.59 1bavA1 TRP 81 HZ2 -0.17 0.01 -0.05 -0.04 7.44 7.19 1bavA1 TRP 81 HZ3 -0.32 -0.01 -0.10 -0.04 7.13 6.66 1bavA1 TRP 81 HH2 -0.48 0.02 -0.06 -0.04 7.19 6.64 1bavA1 PHE 82 H 0.31 0.61 -0.15 -0.55 8.34 8.56 1bavA1 PHE 82 HA -0.32 -0.01 0.40 -0.75 4.62 3.93 1bavA1 PHE 82 HB2 -0.13 0.07 0.15 -0.04 3.15 3.20 1bavA1 PHE 82 HB3 -0.68 -0.02 -0.11 -0.04 3.06 2.21 1bavA1 PHE 82 HD2 0.36 -0.03 -0.10 -0.04 7.28 7.47 1bavA1 PHE 82 HE2 0.14 0.06 -0.08 -0.04 7.38 7.46 1bavA1 PHE 82 HZ 0.05 -0.04 -0.33 -0.04 7.32 6.95 1bavA1 ALA 83 H -0.03 0.60 -0.18 -0.55 8.40 8.24 1bavA1 ALA 83 HA -0.15 0.01 0.34 -0.75 4.34 3.78 1bavA1 ALA 83 HB3 0.26 0.03 0.08 -0.04 1.41 1.74 1bavA1 LYS 84 H -0.09 0.41 -0.18 -0.55 8.42 8.01 1bavA1 LYS 84 HA -0.07 0.04 0.38 -0.75 4.32 3.91 1bavA1 LYS 84 HB2 0.17 -0.01 0.06 -0.04 1.87 2.05 1bavA1 LYS 84 HB3 -0.51 0.10 0.11 -0.04 1.79 1.44 1bavA1 LYS 84 HG2 -0.31 0.02 -0.06 -0.04 1.46 1.08 1bavA1 LYS 84 HG3 -0.40 -0.01 -0.19 -0.04 1.46 0.81 1bavA1 LYS 84 HD2 -0.09 -0.02 0.05 -0.04 1.69 1.59 1bavA1 LYS 84 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.68 1bavA1 LYS 84 HE2 0.12 0.05 -0.20 -0.04 2.99 2.91 1bavA1 LYS 84 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 1bavA1 LYS 85 H -0.79 0.56 -0.15 -0.55 8.42 7.48 1bavA1 LYS 85 HA -0.76 -0.02 0.41 -0.75 4.32 3.19 1bavA1 LYS 85 HB2 -1.99 0.03 0.08 -0.04 1.87 -0.05 1bavA1 LYS 85 HB3 -1.22 0.13 0.16 -0.04 1.79 0.81 1bavA1 LYS 85 HG2 -2.05 -0.02 -0.04 -0.04 1.46 -0.69 1bavA1 LYS 85 HG3 -1.54 -0.03 -0.15 -0.04 1.46 -0.30 1bavA1 LYS 85 HD2 -0.73 -0.06 0.07 -0.04 1.69 0.94 1bavA1 LYS 85 HD3 -1.10 0.01 0.00 -0.04 1.68 0.55 1bavA1 LYS 85 HE2 -0.81 0.01 -0.03 -0.04 2.99 2.12 1bavA1 LYS 85 HE3 -0.75 -0.03 -0.03 -0.04 2.99 2.14 1bavA1 PHE 86 H -0.53 0.59 -0.21 -0.55 8.34 7.63 1bavA1 PHE 86 HA -0.39 -0.04 0.32 -0.75 4.62 3.76 1bavA1 PHE 86 HB2 -0.69 0.18 0.09 -0.04 3.15 2.69 1bavA1 PHE 86 HB3 -0.49 -0.02 -0.03 -0.04 3.06 2.48 1bavA1 PHE 86 HD2 -1.61 -0.03 -0.10 -0.04 7.28 5.50 1bavA1 PHE 86 HE2 0.07 -0.04 -0.13 -0.04 7.38 7.24 1bavA1 PHE 86 HZ -0.04 -0.06 -0.13 -0.04 7.32 7.05 1bavA1 THR 87 H -0.08 0.34 -0.30 -0.55 8.28 7.69 1bavA1 THR 87 HA -0.02 0.08 0.52 -0.75 4.39 4.22 1bavA1 THR 87 HB -0.96 -0.02 0.05 -0.04 4.32 3.35 1bavA1 THR 87 HG23 0.01 0.02 -0.01 -0.04 1.22 1.19 1bavA1 GLU 88 H -0.21 0.29 -0.19 -0.55 8.60 7.95 1bavA1 GLU 88 HA -0.09 0.10 0.58 -0.75 4.29 4.13 1bavA1 GLU 88 HB2 -0.32 0.02 0.18 -0.04 2.09 1.93 1bavA1 GLU 88 HB3 -0.18 -0.06 -0.03 -0.04 1.99 1.68 1bavA1 GLU 88 HG2 -0.12 -0.02 -0.00 -0.04 2.34 2.16 1bavA1 GLU 88 HG3 -0.22 0.14 -0.02 -0.04 2.34 2.20 1bavA1 ASN 89 H -0.12 0.63 0.03 -0.55 8.53 8.52 1bavA1 ASN 89 HA 0.00 0.09 0.52 -0.75 4.76 4.61 1bavA1 ASN 89 HB2 -0.10 0.17 0.07 -0.04 2.88 2.97 1bavA1 ASN 89 HB3 0.18 -0.18 0.09 -0.04 2.79 2.84 1bavA1 ASN 89 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1bavA1 ASN 89 HD22 0.14 -0.06 0.00 -0.04 7.74 7.78 1bavA1 TYR 90 H 0.25 0.33 -0.40 -0.55 8.29 7.92 1bavA1 TYR 90 HA 0.08 -0.04 0.47 -0.75 4.56 4.31 1bavA1 TYR 90 HB2 0.09 0.14 0.08 -0.04 3.06 3.33 1bavA1 TYR 90 HB3 0.03 0.07 0.05 -0.04 2.98 3.10 1bavA1 TYR 90 HD2 -0.13 -0.01 -0.11 -0.04 7.15 6.85 1bavA1 TYR 90 HE2 -0.09 0.05 -0.08 -0.04 6.85 6.69 1bavA1 GLY 91 H -0.68 0.10 0.10 -0.55 8.43 7.40 1bavA1 GLY 91 HA2 -0.35 -0.02 0.32 -0.51 4.01 3.44 1bavA1 GLY 91 HA3 -0.19 0.18 0.67 -0.51 4.01 4.17 1bavA1 GLN 92 H -0.05 0.35 -0.72 -0.55 8.47 7.50 1bavA1 GLN 92 HA -0.03 0.17 0.89 -0.75 4.36 4.63 1bavA1 GLN 92 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.18 1bavA1 GLN 92 HB3 -0.01 -0.09 -0.05 -0.04 2.02 1.82 1bavA1 GLN 92 HG2 -0.02 0.17 -0.19 -0.04 2.40 2.33 1bavA1 GLN 92 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.27 1bavA1 GLN 92 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 1bavA1 GLN 92 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1bavA1 ASN 93 H 0.06 0.41 0.22 -0.55 8.53 8.69 1bavA1 ASN 93 HA 0.04 0.21 0.78 -0.75 4.76 5.03 1bavA1 ASN 93 HB2 0.11 0.06 0.09 -0.04 2.88 3.10 1bavA1 ASN 93 HB3 0.21 -0.00 0.16 -0.04 2.79 3.12 1bavA1 ASN 93 HD21 0.13 0.05 -0.03 -0.04 7.03 7.13 1bavA1 ASN 93 HD22 0.29 0.09 -0.01 -0.04 7.74 8.07 1bavA1 PRO 94 HA -0.03 0.11 0.26 -0.51 4.44 4.27 1bavA1 PRO 94 HB2 0.00 -0.05 0.10 -0.04 2.28 2.29 1bavA1 PRO 94 HB3 -0.01 0.07 0.05 -0.04 2.02 2.08 1bavA1 PRO 94 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1bavA1 PRO 94 HG3 -0.01 0.12 0.08 -0.04 2.03 2.18 1bavA1 PRO 94 HD2 0.03 0.03 0.22 -0.04 3.68 3.91 1bavA1 PRO 94 HD3 0.01 0.41 0.38 -0.04 3.65 4.41 1bavA1 SER 95 H 0.04 0.13 -0.09 -0.55 8.46 7.99 1bavA1 SER 95 HA -0.00 0.14 0.41 -0.75 4.49 4.28 1bavA1 SER 95 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1bavA1 SER 95 HB3 0.03 -0.02 0.03 -0.04 3.93 3.93 1bavA1 PHE 96 H 0.21 0.07 -0.22 -0.55 8.34 7.85 1bavA1 PHE 96 HA -0.01 0.06 0.37 -0.75 4.62 4.28 1bavA1 PHE 96 HB2 0.18 -0.05 0.03 -0.04 3.15 3.27 1bavA1 PHE 96 HB3 0.10 0.11 0.01 -0.04 3.06 3.23 1bavA1 PHE 96 HD2 0.04 -0.02 -0.19 -0.04 7.28 7.06 1bavA1 PHE 96 HE2 -0.15 0.13 -0.02 -0.04 7.38 7.29 1bavA1 PHE 96 HZ -0.81 0.02 -0.05 -0.04 7.32 6.44 1bavA1 THR 97 H 0.01 0.60 -0.16 -0.55 8.28 8.17 1bavA1 THR 97 HA -0.15 0.03 0.41 -0.75 4.39 3.93 1bavA1 THR 97 HB -0.48 -0.33 0.09 -0.04 4.32 3.56 1bavA1 THR 97 HG23 -0.10 0.23 -0.15 -0.04 1.22 1.16 1bavA1 ALA 98 H -0.06 0.38 -0.33 -0.55 8.40 7.85 1bavA1 ALA 98 HA -0.05 0.03 0.37 -0.75 4.34 3.94 1bavA1 ALA 98 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 1bavA1 ILE 99 H -0.11 0.42 -0.09 -0.55 8.25 7.92 1bavA1 ILE 99 HA -0.08 0.06 0.42 -0.75 4.18 3.82 1bavA1 ILE 99 HB -0.16 0.04 0.11 -0.04 1.89 1.83 1bavA1 ILE 99 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.33 1bavA1 ILE 99 HG13 -0.05 0.00 -0.03 -0.04 1.21 1.09 1bavA1 ILE 99 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1bavA1 ILE 99 HD13 -0.01 -0.04 -0.20 -0.04 0.88 0.59 1bavA1 LEU 100 H -0.36 0.51 -0.16 -0.55 8.37 7.82 1bavA1 LEU 100 HA -0.24 0.27 0.51 -0.75 4.35 4.13 1bavA1 LEU 100 HB2 -0.38 0.06 0.08 -0.04 1.64 1.36 1bavA1 LEU 100 HB3 -0.37 -0.03 0.01 -0.04 1.64 1.20 1bavA1 LEU 100 HG -0.94 -0.06 -0.05 -0.04 1.64 0.54 1bavA1 LEU 100 HD13 -0.29 -0.02 -0.05 -0.04 0.93 0.53 1bavA1 LEU 100 HD23 -0.24 0.02 -0.05 -0.04 0.89 0.58 1bavA1 ASP 101 H -0.05 0.34 -0.44 -0.55 8.40 7.70 1bavA1 ASP 101 HA 0.01 0.06 0.73 -0.75 4.63 4.67 1bavA1 ASP 101 HB2 0.00 0.16 0.17 -0.04 2.71 3.00 1bavA1 ASP 101 HB3 0.01 -0.08 0.07 -0.04 2.70 2.66 1bavA1 SER 102 H -0.06 0.23 -0.28 -0.55 8.46 7.81 1bavA1 SER 102 HA -0.02 0.12 0.90 -0.75 4.49 4.74 1bavA1 SER 102 HB2 -0.03 0.07 0.07 -0.04 3.95 4.02 1bavA1 SER 102 HB3 -0.01 -0.06 0.10 -0.04 3.93 3.92 1bavA1 MET 103 H -0.07 0.34 0.23 -0.55 8.47 8.42 1bavA1 MET 103 HA -0.00 0.24 0.94 -0.75 4.52 4.94 1bavA1 MET 103 HB2 -0.04 -0.08 -0.06 -0.04 2.15 1.93 1bavA1 MET 103 HB3 0.02 0.07 0.07 -0.04 2.03 2.15 1bavA1 MET 103 HG2 0.00 0.10 -0.27 -0.04 2.63 2.43 1bavA1 MET 103 HG3 -0.03 -0.01 -0.10 -0.04 2.56 2.38 1bavA1 MET 103 HE3 0.07 0.02 -0.23 -0.04 2.10 1.92 1bavA1 ASP 104 H 0.02 0.40 0.25 -0.55 8.40 8.52 1bavA1 ASP 104 HA -0.10 0.25 1.00 -0.75 4.63 5.03 1bavA1 ASP 104 HB2 0.07 -0.05 0.02 -0.04 2.71 2.70 1bavA1 ASP 104 HB3 -0.32 -0.00 0.05 -0.04 2.70 2.39 1bavA1 ILE 105 H -0.12 0.59 0.38 -0.55 8.25 8.55 1bavA1 ILE 105 HA 0.11 0.18 1.11 -0.75 4.18 4.83 1bavA1 ILE 105 HB -0.13 -0.04 0.12 -0.04 1.89 1.80 1bavA1 ILE 105 HG12 -0.07 0.01 -0.10 -0.04 1.49 1.29 1bavA1 ILE 105 HG13 -0.15 0.06 -0.39 -0.04 1.21 0.69 1bavA1 ILE 105 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.73 1bavA1 ILE 105 HD13 -0.48 -0.02 -0.10 -0.04 0.88 0.23 1bavA1 PHE 106 H 0.45 0.81 0.43 -0.55 8.34 9.48 1bavA1 PHE 106 HA 0.21 0.26 1.01 -0.75 4.62 5.34 1bavA1 PHE 106 HB2 0.62 -0.04 0.20 -0.04 3.15 3.89 1bavA1 PHE 106 HB3 0.28 -0.07 0.04 -0.04 3.06 3.26 1bavA1 PHE 106 HD2 0.36 -0.03 -0.14 -0.04 7.28 7.42 1bavA1 PHE 106 HE2 0.20 0.04 -0.12 -0.04 7.38 7.46 1bavA1 PHE 106 HZ 0.27 0.06 -0.10 -0.04 7.32 7.51 1bavA1 LEU 107 H 0.16 0.61 0.29 -0.55 8.37 8.88 1bavA1 LEU 107 HA -0.14 0.26 1.03 -0.75 4.35 4.74 1bavA1 LEU 107 HB2 0.36 0.06 -0.14 -0.04 1.64 1.89 1bavA1 LEU 107 HB3 0.32 -0.00 0.19 -0.04 1.64 2.11 1bavA1 LEU 107 HG 0.08 -0.10 -0.32 -0.04 1.64 1.27 1bavA1 LEU 107 HD13 0.20 0.00 -0.11 -0.04 0.93 0.99 1bavA1 LEU 107 HD23 0.15 0.03 -0.08 -0.04 0.89 0.95 1bavA1 GLU 108 H -0.41 0.72 0.32 -0.55 8.60 8.68 1bavA1 GLU 108 HA -0.01 0.20 0.92 -0.75 4.29 4.65 1bavA1 GLU 108 HB2 -0.16 0.04 0.07 -0.04 2.09 2.00 1bavA1 GLU 108 HB3 -0.07 -0.11 0.31 -0.04 1.99 2.07 1bavA1 GLU 108 HG2 0.11 -0.15 -0.27 -0.04 2.34 2.00 1bavA1 GLU 108 HG3 0.10 0.26 -0.01 -0.04 2.34 2.64 1bavA1 ILE 109 H 0.06 0.27 0.08 -0.55 8.25 8.11 1bavA1 ILE 109 HA 0.01 0.04 0.33 -0.75 4.18 3.80 1bavA1 ILE 109 HB 0.10 -0.01 -0.01 -0.04 1.89 1.93 1bavA1 ILE 109 HG12 0.07 -0.01 -0.20 -0.04 1.49 1.31 1bavA1 ILE 109 HG13 0.08 0.07 -0.05 -0.04 1.21 1.27 1bavA1 ILE 109 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.76 1bavA1 ILE 109 HD13 0.14 0.02 -0.10 -0.04 0.88 0.89 1bavA1 VAL 110 H 0.11 0.18 -0.14 -0.55 8.24 7.84 1bavA1 VAL 110 HA -0.08 0.19 0.75 -0.75 4.13 4.24 1bavA1 VAL 110 HB 0.22 0.01 0.11 -0.04 2.12 2.42 1bavA1 VAL 110 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 1bavA1 VAL 110 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 1bavA1 THR 111 H 0.05 0.59 -0.09 -0.55 8.28 8.28 1bavA1 THR 111 HA 0.14 0.09 0.36 -0.75 4.39 4.22 1bavA1 THR 111 HB 0.12 -0.08 -0.20 -0.04 4.32 4.11 1bavA1 THR 111 HG23 0.25 -0.01 -0.02 -0.04 1.22 1.40 1bavA1 ASN 112 H 0.09 0.19 -0.42 -0.55 8.53 7.85 1bavA1 ASN 112 HA 0.13 0.07 0.72 -0.75 4.76 4.93 1bavA1 ASN 112 HB2 0.13 0.07 -0.05 -0.04 2.88 2.99 1bavA1 ASN 112 HB3 0.16 0.13 0.10 -0.04 2.79 3.14 1bavA1 ASN 112 HD21 0.20 0.08 -0.56 -0.04 7.03 6.71 1bavA1 ASN 112 HD22 0.18 0.39 -0.01 -0.04 7.74 8.25 1bavA1 PRO 113 HA 0.17 0.11 0.36 -0.51 4.44 4.56 1bavA1 PRO 113 HB2 0.10 -0.11 0.01 -0.04 2.28 2.25 1bavA1 PRO 113 HB3 0.12 0.14 0.03 -0.04 2.02 2.27 1bavA1 PRO 113 HG2 0.10 0.05 -0.04 -0.04 2.03 2.10 1bavA1 PRO 113 HG3 0.17 0.25 0.01 -0.04 2.03 2.42 1bavA1 PRO 113 HD2 0.11 -0.14 0.16 -0.04 3.68 3.78 1bavA1 PRO 113 HD3 0.12 0.50 -0.25 -0.04 3.65 3.98 1bavA1 ASN 114 H 0.13 0.07 -0.05 -0.55 8.53 8.15 1bavA1 ASN 114 HA 0.11 0.14 0.39 -0.75 4.76 4.65 1bavA1 ASN 114 HB2 0.12 -0.12 0.12 -0.04 2.88 2.96 1bavA1 ASN 114 HB3 0.08 0.14 -0.01 -0.04 2.79 2.96 1bavA1 ASN 114 HD21 0.14 -1.01 0.06 -0.04 7.03 6.17 1bavA1 ASN 114 HD22 0.19 0.06 0.06 -0.04 7.74 8.02 1bavA1 GLY 115 H 0.21 0.02 -0.17 -0.55 8.43 7.94 1bavA1 GLY 115 HA2 0.31 0.07 0.29 -0.51 4.01 4.17 1bavA1 GLY 115 HA3 0.38 0.17 0.23 -0.51 4.01 4.29 1bavA1 PHE 116 H 0.38 0.38 -0.29 -0.55 8.34 8.26 1bavA1 PHE 116 HA 0.30 0.12 0.35 -0.75 4.62 4.64 1bavA1 PHE 116 HB2 0.14 0.09 0.10 -0.04 3.15 3.45 1bavA1 PHE 116 HB3 0.09 0.02 0.13 -0.04 3.06 3.26 1bavA1 PHE 116 HD2 0.10 0.04 0.00 -0.04 7.28 7.39 1bavA1 PHE 116 HE2 -0.53 -0.01 -0.21 -0.04 7.38 6.59 1bavA1 PHE 116 HZ -0.28 0.14 -0.04 -0.04 7.32 7.09 1bavA1 ALA 117 H 0.21 0.56 -0.01 -0.55 8.40 8.61 1bavA1 ALA 117 HA -0.06 -0.06 0.43 -0.75 4.34 3.90 1bavA1 ALA 117 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 1bavA1 PHE 118 H 0.28 0.54 -0.26 -0.55 8.34 8.35 1bavA1 PHE 118 HA -0.03 -0.03 0.38 -0.75 4.62 4.18 1bavA1 PHE 118 HB2 -0.09 0.05 0.09 -0.04 3.15 3.15 1bavA1 PHE 118 HB3 0.00 0.20 0.14 -0.04 3.06 3.36 1bavA1 PHE 118 HD2 -0.12 0.06 -0.01 -0.04 7.28 7.17 1bavA1 PHE 118 HE2 -0.24 0.02 0.01 -0.04 7.38 7.13 1bavA1 PHE 118 HZ -0.34 0.04 -0.01 -0.04 7.32 6.97 1bavA1 THR 119 H 0.31 0.49 -0.21 -0.55 8.28 8.32 1bavA1 THR 119 HA 0.15 0.15 0.11 -0.75 4.39 4.05 1bavA1 THR 119 HB 0.20 -0.03 0.13 -0.04 4.32 4.58 1bavA1 THR 119 HG23 0.36 -0.01 -0.09 -0.04 1.22 1.44 1bavA1 HIS 120 H 0.12 0.39 -0.47 -0.55 8.41 7.91 1bavA1 HIS 120 HA 0.15 0.16 0.78 -0.75 4.63 4.97 1bavA1 HIS 120 HB2 -0.16 0.10 0.16 -0.04 3.26 3.32 1bavA1 HIS 120 HB3 -0.10 -0.06 0.06 -0.04 3.20 3.06 1bavA1 HIS 120 HD2 -1.08 0.20 -0.06 -0.04 6.97 5.99 1bavA1 HIS 120 HE1 -0.65 0.04 -0.29 -0.04 7.75 6.80 1bavA1 SER 121 H -0.06 0.15 -0.09 -0.55 8.46 7.91 1bavA1 SER 121 HA -0.04 0.26 1.05 -0.75 4.49 5.00 1bavA1 SER 121 HB2 -0.08 -0.02 0.06 -0.04 3.95 3.87 1bavA1 SER 121 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.76 1bavA1 GLU 122 H -0.34 0.47 0.14 -0.55 8.60 8.32 1bavA1 GLU 122 HA -0.28 0.26 1.11 -0.75 4.29 4.63 1bavA1 GLU 122 HB2 -1.97 -0.08 0.21 -0.04 2.09 0.21 1bavA1 GLU 122 HB3 -0.65 -0.00 0.07 -0.04 1.99 1.37 1bavA1 GLU 122 HG2 -0.59 -0.05 -0.01 -0.04 2.34 1.65 1bavA1 GLU 122 HG3 -0.88 -0.03 0.01 -0.04 2.34 1.40 1bavA1 ASN 123 H -0.54 0.33 0.11 -0.55 8.53 7.89 1bavA1 ASN 123 HA -0.04 0.19 0.98 -0.75 4.76 5.14 1bavA1 ASN 123 HB2 0.12 0.07 -0.11 -0.04 2.88 2.91 1bavA1 ASN 123 HB3 0.48 -0.03 0.13 -0.04 2.79 3.33 1bavA1 ASN 123 HD21 0.24 0.03 -0.08 -0.04 7.03 7.17 1bavA1 ASN 123 HD22 0.42 0.03 -0.04 -0.04 7.74 8.11 1bavA1 ARG 124 H -0.06 0.24 0.12 -0.55 8.46 8.20 1bavA1 ARG 124 HA -0.11 0.23 0.52 -0.75 4.34 4.23 1bavA1 ARG 124 HB2 -0.20 0.11 0.14 -0.04 1.90 1.91 1bavA1 ARG 124 HB3 -0.15 -0.06 0.11 -0.04 1.80 1.66 1bavA1 ARG 124 HG2 -0.40 -0.02 0.02 -0.04 1.67 1.24 1bavA1 ARG 124 HG3 -0.41 -0.04 -0.08 -0.04 1.67 1.09 1bavA1 ARG 124 HD2 -0.92 -0.00 0.22 -0.04 3.22 2.48 1bavA1 ARG 124 HD3 -0.88 0.09 0.10 -0.04 3.22 2.48 1bavA1 LEU 125 H 0.03 0.01 -0.46 -0.55 8.37 7.41 1bavA1 LEU 125 HA -0.15 0.23 0.84 -0.75 4.35 4.52 1bavA1 LEU 125 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 1bavA1 LEU 125 HB3 -0.06 -0.01 0.14 -0.04 1.64 1.66 1bavA1 LEU 125 HG -0.08 -0.07 -0.27 -0.04 1.64 1.18 1bavA1 LEU 125 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1bavA1 LEU 125 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1bavA1 TRP 126 H 0.30 0.52 -0.22 -0.55 7.97 8.03 1bavA1 TRP 126 HA 0.03 0.03 0.53 -0.75 4.62 4.45 1bavA1 TRP 126 HB2 0.38 -0.00 0.11 -0.04 3.23 3.68 1bavA1 TRP 126 HB3 0.29 0.08 0.06 -0.04 3.23 3.62 1bavA1 TRP 126 HD1 0.03 -0.03 -0.14 -0.04 7.22 7.04 1bavA1 TRP 126 HE1 -0.13 0.34 -0.30 -0.04 10.20 10.07 1bavA1 TRP 126 HE3 0.11 -0.02 0.01 -0.04 7.59 7.65 1bavA1 TRP 126 HZ2 -0.15 0.12 -0.10 -0.04 7.44 7.27 1bavA1 TRP 126 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 1bavA1 TRP 126 HH2 -0.10 0.10 0.07 -0.04 7.19 7.22 1bavA1 ARG 127 H -1.02 0.07 0.26 -0.55 8.46 7.22 1bavA1 ARG 127 HA -0.08 0.01 1.05 -0.75 4.34 4.57 1bavA1 ARG 127 HB2 -0.33 -0.09 0.12 -0.04 1.90 1.56 1bavA1 ARG 127 HB3 -0.36 0.10 -0.17 -0.04 1.80 1.33 1bavA1 ARG 127 HG2 -0.40 0.05 0.04 -0.04 1.67 1.32 1bavA1 ARG 127 HG3 -0.60 -0.06 0.14 -0.04 1.67 1.11 1bavA1 ARG 127 HD2 -0.36 0.31 0.05 -0.04 3.22 3.18 1bavA1 ARG 127 HD3 -0.35 -0.08 -0.45 -0.04 3.22 2.30 1bavA1 LYS 128 H -1.26 0.00 0.19 -0.55 8.42 6.80 1bavA1 LYS 128 HA -0.05 0.11 0.90 -0.75 4.32 4.53 1bavA1 LYS 128 HB2 -0.30 0.11 0.08 -0.04 1.87 1.71 1bavA1 LYS 128 HB3 -0.00 -0.14 0.02 -0.04 1.79 1.63 1bavA1 LYS 128 HG2 -0.23 0.01 -0.15 -0.04 1.46 1.05 1bavA1 LYS 128 HG3 -0.65 -0.10 0.03 -0.04 1.46 0.70 1bavA1 LYS 128 HD2 -0.02 -0.15 -0.50 -0.04 1.69 0.98 1bavA1 LYS 128 HD3 -0.14 0.00 -0.13 -0.04 1.68 1.37 1bavA1 LYS 128 HE2 -0.45 -0.12 -0.08 -0.04 2.99 2.30 1bavA1 LYS 128 HE3 -0.07 0.04 -0.01 -0.04 2.99 2.91 1bavA1 THR 129 H 0.11 0.40 0.38 -0.55 8.28 8.62 1bavA1 THR 129 HA 0.18 0.05 0.61 -0.75 4.39 4.47 1bavA1 THR 129 HB 0.06 -0.16 0.28 -0.04 4.32 4.46 1bavA1 THR 129 HG23 0.06 0.05 0.14 -0.04 1.22 1.43 1bavA1 ARG 130 H 0.05 0.02 0.12 -0.55 8.46 8.09 1bavA1 ARG 130 HA -0.09 0.34 0.75 -0.75 4.34 4.58 1bavA1 ARG 130 HB2 0.02 -0.15 0.04 -0.04 1.90 1.77 1bavA1 ARG 130 HB3 -0.16 0.11 0.13 -0.04 1.80 1.84 1bavA1 ARG 130 HG2 -0.05 -0.13 -0.47 -0.04 1.67 0.97 1bavA1 ARG 130 HG3 -0.18 0.04 -0.21 -0.04 1.67 1.27 1bavA1 ARG 130 HD2 -0.85 0.18 -0.11 -0.04 3.22 2.41 1bavA1 ARG 130 HD3 -1.58 0.01 -0.13 -0.04 3.22 1.48 1bavA1 SER 131 H -0.16 -0.05 -0.02 -0.55 8.46 7.68 1bavA1 SER 131 HA -1.94 0.09 0.57 -0.75 4.49 2.46 1bavA1 SER 131 HB2 -0.39 0.19 -0.02 -0.04 3.95 3.69 1bavA1 SER 131 HB3 -0.33 -0.11 0.12 -0.04 3.93 3.57 1bavA1 VAL 132 H -0.80 0.09 0.06 -0.55 8.24 7.03 1bavA1 VAL 132 HA -0.11 0.25 0.84 -0.75 4.13 4.36 1bavA1 VAL 132 HB -0.01 0.10 0.08 -0.04 2.12 2.25 1bavA1 VAL 132 HG13 -0.05 0.03 -0.15 -0.04 0.97 0.76 1bavA1 VAL 132 HG23 0.16 -0.19 0.16 -0.04 0.95 1.04 1bavA1 THR 133 H 0.07 0.13 0.14 -0.55 8.28 8.06 1bavA1 THR 133 HA 0.05 0.06 0.38 -0.75 4.39 4.13 1bavA1 THR 133 HB 0.07 0.03 0.10 -0.04 4.32 4.48 1bavA1 THR 133 HG23 0.06 0.02 0.06 -0.04 1.22 1.31 1bavA1 SER 134 H 0.01 0.17 -0.06 -0.55 8.46 8.04 1bavA1 SER 134 HA 0.03 0.14 0.64 -0.75 4.49 4.55 1bavA1 SER 134 HB2 0.02 0.23 -0.24 -0.04 3.95 3.92 1bavA1 SER 134 HB3 -0.00 -0.02 -0.07 -0.04 3.93 3.80 1bavA1 SER 135 H 0.01 0.16 0.09 -0.55 8.46 8.17 1bavA1 SER 135 HA 0.00 0.19 0.68 -0.75 4.49 4.61 1bavA1 SER 135 HB2 0.00 -0.01 0.17 -0.04 3.95 4.08 1bavA1 SER 135 HB3 0.00 0.03 0.20 -0.04 3.93 4.11 1bavA1 SER 136 H -0.02 0.28 -0.49 -0.55 8.46 7.69 1bavA1 SER 136 HA -0.03 0.17 0.78 -0.75 4.49 4.65 1bavA1 SER 136 HB2 -0.08 0.06 -0.14 -0.04 3.95 3.75 1bavA1 SER 136 HB3 -0.07 0.08 -0.11 -0.04 3.93 3.78 1bavA1 LEU 137 H -0.03 0.08 0.15 -0.55 8.37 8.02 1bavA1 LEU 137 HA -0.01 0.16 0.67 -0.75 4.35 4.41 1bavA1 LEU 137 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1bavA1 LEU 137 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 1bavA1 LEU 137 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1bavA1 LEU 137 HD13 -0.02 -0.07 0.08 -0.04 0.93 0.87 1bavA1 LEU 137 HD23 0.00 0.02 -0.29 -0.04 0.89 0.58 1bavA1 CYS 138 H -0.03 -0.11 -0.01 -0.55 8.50 7.80 1bavA1 CYS 138 HA 0.03 0.11 0.66 -0.75 4.58 4.63 1bavA1 CYS 138 HB2 -0.07 -0.12 -0.21 -0.04 2.97 2.53 1bavA1 CYS 138 HB3 0.02 0.23 -0.08 -0.04 2.97 3.10 1bavA1 VAL 139 H 0.10 0.13 0.15 -0.55 8.24 8.07 1bavA1 VAL 139 HA -0.01 0.24 0.90 -0.75 4.13 4.51 1bavA1 VAL 139 HB -0.10 0.05 -0.15 -0.04 2.12 1.88 1bavA1 VAL 139 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.71 1bavA1 VAL 139 HG23 -0.21 -0.04 -0.20 -0.04 0.95 0.46 1bavA1 GLY 140 H -0.01 0.70 0.12 -0.55 8.43 8.70 1bavA1 GLY 140 HA2 0.06 -0.41 0.15 -0.51 4.01 3.30 1bavA1 GLY 140 HA3 0.29 0.27 0.29 -0.51 4.01 4.36 1bavA1 VAL 141 H 0.07 -0.09 0.22 -0.55 8.24 7.89 1bavA1 VAL 141 HA 0.09 0.32 0.67 -0.75 4.13 4.46 1bavA1 VAL 141 HB -0.04 -0.21 -0.02 -0.04 2.12 1.81 1bavA1 VAL 141 HG13 -0.13 0.03 -0.41 -0.04 0.97 0.42 1bavA1 VAL 141 HG23 -0.09 -0.00 -0.28 -0.04 0.95 0.54 1bavA1 ASP 142 H -0.02 0.84 0.10 -0.55 8.40 8.78 1bavA1 ASP 142 HA 0.05 0.09 0.77 -0.75 4.63 4.78 1bavA1 ASP 142 HB2 -0.03 0.15 0.04 -0.04 2.71 2.83 1bavA1 ASP 142 HB3 0.04 0.11 -0.03 -0.04 2.70 2.79 1bavA1 ALA 143 H 0.16 0.31 0.18 -0.55 8.40 8.50 1bavA1 ALA 143 HA 0.07 0.03 0.32 -0.75 4.34 4.01 1bavA1 ALA 143 HB3 0.12 0.03 0.08 -0.04 1.41 1.61 1bavA1 ASN 144 H 0.35 0.13 -0.47 -0.55 8.53 7.98 1bavA1 ASN 144 HA 0.49 0.18 1.03 -0.75 4.76 5.71 1bavA1 ASN 144 HB2 0.05 -0.03 -0.04 -0.04 2.88 2.82 1bavA1 ASN 144 HB3 0.32 0.09 0.00 -0.04 2.79 3.16 1bavA1 ASN 144 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 1bavA1 ASN 144 HD22 0.19 0.10 -0.02 -0.04 7.74 7.97 1bavA1 ARG 145 H 0.25 0.41 -0.13 -0.55 8.46 8.44 1bavA1 ARG 145 HA 0.19 0.28 0.66 -0.75 4.34 4.72 1bavA1 ARG 145 HB2 0.09 0.08 -0.03 -0.04 1.90 2.01 1bavA1 ARG 145 HB3 0.08 -0.03 0.15 -0.04 1.80 1.96 1bavA1 ARG 145 HG2 0.16 -0.20 -0.30 -0.04 1.67 1.28 1bavA1 ARG 145 HG3 0.06 0.02 0.02 -0.04 1.67 1.72 1bavA1 ARG 145 HD2 0.07 0.09 0.07 -0.04 3.22 3.41 1bavA1 ARG 145 HD3 0.15 0.14 -0.06 -0.04 3.22 3.40 1bavA1 ASN 146 H 0.31 -0.02 -0.08 -0.55 8.53 8.20 1bavA1 ASN 146 HA 0.26 0.33 0.73 -0.75 4.76 5.32 1bavA1 ASN 146 HB2 -0.00 0.10 -0.03 -0.04 2.88 2.91 1bavA1 ASN 146 HB3 -0.16 -0.00 0.09 -0.04 2.79 2.68 1bavA1 ASN 146 HD21 -0.24 -0.14 0.15 -0.04 7.03 6.76 1bavA1 ASN 146 HD22 0.06 0.63 0.18 -0.04 7.74 8.57 1bavA1 TRP 147 H 0.57 0.64 -0.13 -0.55 7.97 8.51 1bavA1 TRP 147 HA -0.15 0.08 0.49 -0.75 4.62 4.28 1bavA1 TRP 147 HB2 0.07 0.01 -0.55 -0.04 3.23 2.72 1bavA1 TRP 147 HB3 -0.11 -0.01 -0.13 -0.04 3.23 2.94 1bavA1 TRP 147 HD1 0.06 0.18 -0.05 -0.04 7.22 7.37 1bavA1 TRP 147 HE1 0.07 0.32 0.22 -0.04 10.20 10.77 1bavA1 TRP 147 HE3 -1.06 0.02 -0.07 -0.04 7.59 6.44 1bavA1 TRP 147 HZ2 0.11 0.00 0.01 -0.04 7.44 7.52 1bavA1 TRP 147 HZ3 -0.91 0.06 -0.07 -0.04 7.13 6.16 1bavA1 TRP 147 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 1bavA1 ASP 148 H 0.03 0.20 0.00 -0.55 8.40 8.09 1bavA1 ASP 148 HA 0.13 0.10 0.65 -0.75 4.63 4.76 1bavA1 ASP 148 HB2 -0.02 0.01 0.02 -0.04 2.71 2.68 1bavA1 ASP 148 HB3 0.19 0.06 0.16 -0.04 2.70 3.07 1bavA1 ALA 149 H 0.13 0.50 -0.39 -0.55 8.40 8.09 1bavA1 ALA 149 HA -0.14 0.22 0.63 -0.75 4.34 4.30 1bavA1 ALA 149 HB3 0.08 0.00 -0.15 -0.04 1.41 1.30 1bavA1 GLY 150 H -0.41 0.26 0.02 -0.55 8.43 7.75 1bavA1 GLY 150 HA2 -0.23 0.12 0.29 -0.51 4.01 3.69 1bavA1 GLY 150 HA3 -0.60 0.04 0.33 -0.51 4.01 3.27 1bavA1 PHE 151 H 0.06 -0.04 -0.39 -0.55 8.34 7.41 1bavA1 PHE 151 HA -0.08 0.09 0.25 -0.75 4.62 4.12 1bavA1 PHE 151 HB2 -0.04 0.06 0.07 -0.04 3.15 3.20 1bavA1 PHE 151 HB3 -0.06 -0.03 0.02 -0.04 3.06 2.95 1bavA1 PHE 151 HD2 -0.07 0.06 -0.24 -0.04 7.28 6.99 1bavA1 PHE 151 HE2 -0.10 0.18 -0.17 -0.04 7.38 7.24 1bavA1 PHE 151 HZ -0.05 0.36 -0.54 -0.04 7.32 7.05 1bavA1 GLY 152 H -1.17 0.19 0.08 -0.55 8.43 6.98 1bavA1 GLY 152 HA2 -1.19 0.00 0.28 -0.51 4.01 2.60 1bavA1 GLY 152 HA3 -0.56 0.08 0.39 -0.51 4.01 3.41 1bavA1 LYS 153 H -0.19 0.39 -0.46 -0.55 8.42 7.61 1bavA1 LYS 153 HA -0.05 0.06 0.50 -0.75 4.32 4.07 1bavA1 LYS 153 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 1bavA1 LYS 153 HB3 0.03 -0.10 0.16 -0.04 1.79 1.84 1bavA1 LYS 153 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1bavA1 LYS 153 HG3 -0.03 0.12 -0.19 -0.04 1.46 1.32 1bavA1 LYS 153 HD2 0.19 -0.05 0.11 -0.04 1.69 1.90 1bavA1 LYS 153 HD3 0.12 0.01 0.06 -0.04 1.68 1.83 1bavA1 LYS 153 HE2 0.02 -0.11 -0.01 -0.04 2.99 2.85 1bavA1 LYS 153 HE3 0.16 -0.03 0.02 -0.04 2.99 3.11 1bavA1 ALA 154 H 0.00 0.07 0.14 -0.55 8.40 8.07 1bavA1 ALA 154 HA -0.00 0.02 0.41 -0.75 4.34 4.02 1bavA1 ALA 154 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1bavA1 GLY 155 H -0.01 0.10 0.19 -0.55 8.43 8.17 1bavA1 GLY 155 HA2 -0.02 0.21 0.31 -0.51 4.01 4.00 1bavA1 GLY 155 HA3 0.02 0.03 0.69 -0.51 4.01 4.24 1bavA1 ALA 156 H 0.00 0.37 0.19 -0.55 8.40 8.42 1bavA1 ALA 156 HA -0.01 0.12 0.67 -0.75 4.34 4.37 1bavA1 ALA 156 HB3 0.05 0.06 0.03 -0.04 1.41 1.51 1bavA1 SER 157 H -0.03 0.46 0.12 -0.55 8.46 8.46 1bavA1 SER 157 HA -0.00 0.23 0.91 -0.75 4.49 4.87 1bavA1 SER 157 HB2 -0.03 0.08 -0.02 -0.04 3.95 3.93 1bavA1 SER 157 HB3 -0.03 -0.03 -0.15 -0.04 3.93 3.68 1bavA1 SER 158 H -0.01 0.18 0.15 -0.55 8.46 8.24 1bavA1 SER 158 HA -0.31 0.18 0.79 -0.75 4.49 4.40 1bavA1 SER 158 HB2 0.13 0.04 0.07 -0.04 3.95 4.15 1bavA1 SER 158 HB3 0.06 0.01 0.04 -0.04 3.93 3.99 1bavA1 SER 159 H -0.04 -0.02 -0.15 -0.55 8.46 7.70 1bavA1 SER 159 HA -0.14 0.24 0.70 -0.75 4.49 4.55 1bavA1 SER 159 HB2 -0.08 -0.09 0.13 -0.04 3.95 3.87 1bavA1 SER 159 HB3 -0.09 0.01 0.03 -0.04 3.93 3.84 1bavA1 PRO 160 HA -1.59 0.10 0.28 -0.51 4.44 2.72 1bavA1 PRO 160 HB2 -0.25 -0.07 0.03 -0.04 2.28 1.94 1bavA1 PRO 160 HB3 -0.39 0.09 -0.03 -0.04 2.02 1.65 1bavA1 PRO 160 HG2 -0.22 0.05 0.03 -0.04 2.03 1.86 1bavA1 PRO 160 HG3 -0.55 0.06 0.01 -0.04 2.03 1.51 1bavA1 PRO 160 HD2 -0.20 0.05 0.22 -0.04 3.68 3.71 1bavA1 PRO 160 HD3 -0.25 0.48 0.37 -0.04 3.65 4.20 1bavA1 CYS 161 H -0.17 0.05 -0.26 -0.55 8.50 7.57 1bavA1 CYS 161 HA -0.05 0.17 0.52 -0.75 4.58 4.47 1bavA1 CYS 161 HB2 -0.06 -0.02 -0.02 -0.04 2.97 2.83 1bavA1 CYS 161 HB3 -0.02 0.04 0.07 -0.04 2.97 3.01 1bavA1 SER 162 H -0.12 0.28 -0.40 -0.55 8.46 7.67 1bavA1 SER 162 HA -0.07 0.03 0.39 -0.75 4.49 4.09 1bavA1 SER 162 HB2 -0.06 -0.05 0.08 -0.04 3.95 3.88 1bavA1 SER 162 HB3 -0.02 0.33 0.08 -0.04 3.93 4.27 1bavA1 GLU 163 H -0.09 0.15 0.17 -0.55 8.60 8.28 1bavA1 GLU 163 HA -0.23 0.17 0.45 -0.75 4.29 3.92 1bavA1 GLU 163 HB2 -0.13 -0.01 0.09 -0.04 2.09 2.00 1bavA1 GLU 163 HB3 -0.23 -0.01 0.12 -0.04 1.99 1.83 1bavA1 GLU 163 HG2 -0.14 0.03 0.08 -0.04 2.34 2.26 1bavA1 GLU 163 HG3 -0.15 0.03 0.06 -0.04 2.34 2.23 1bavA1 THR 164 H -0.06 -0.01 -0.45 -0.55 8.28 7.21 1bavA1 THR 164 HA -0.05 0.21 0.85 -0.75 4.39 4.65 1bavA1 THR 164 HB -0.04 0.06 0.19 -0.04 4.32 4.49 1bavA1 THR 164 HG23 -0.09 0.01 -0.16 -0.04 1.22 0.94 1bavA1 TYR 165 H 0.05 0.39 -0.33 -0.55 8.29 7.84 1bavA1 TYR 165 HA -0.23 0.18 0.44 -0.75 4.56 4.19 1bavA1 TYR 165 HB2 -0.13 0.25 -0.01 -0.04 3.06 3.13 1bavA1 TYR 165 HB3 -0.10 0.07 0.05 -0.04 2.98 2.97 1bavA1 TYR 165 HD2 -0.20 0.19 -0.14 -0.04 7.15 6.96 1bavA1 TYR 165 HE2 -0.09 0.08 -0.13 -0.04 6.85 6.67 1bavA1 HIS 166 H -0.75 0.57 0.27 -0.55 8.41 7.96 1bavA1 HIS 166 HA -0.16 0.08 0.52 -0.75 4.63 4.32 1bavA1 HIS 166 HB2 -0.33 0.03 0.05 -0.04 3.26 2.98 1bavA1 HIS 166 HB3 -0.21 -0.00 0.07 -0.04 3.20 3.02 1bavA1 HIS 166 HD2 -0.18 -0.06 -0.41 -0.04 6.97 6.29 1bavA1 HIS 166 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 1bavA1 GLY 167 H -1.81 0.05 -0.21 -0.55 8.43 5.91 1bavA1 GLY 167 HA2 -0.59 0.01 0.22 -0.51 4.01 3.13 1bavA1 GLY 167 HA3 -0.22 0.11 0.58 -0.51 4.01 3.97 1bavA1 LYS 168 H -0.09 0.08 0.09 -0.55 8.42 7.94 1bavA1 LYS 168 HA 0.17 0.08 0.37 -0.75 4.32 4.19 1bavA1 LYS 168 HB2 0.14 0.05 0.01 -0.04 1.87 2.03 1bavA1 LYS 168 HB3 0.07 -0.00 0.11 -0.04 1.79 1.93 1bavA1 LYS 168 HG2 -0.29 -0.09 0.11 -0.04 1.46 1.15 1bavA1 LYS 168 HG3 -0.77 0.01 0.01 -0.04 1.46 0.67 1bavA1 LYS 168 HD2 0.26 0.02 -0.01 -0.04 1.69 1.92 1bavA1 LYS 168 HD3 0.06 0.03 0.04 -0.04 1.68 1.77 1bavA1 LYS 168 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 1bavA1 LYS 168 HE3 -0.17 -0.00 0.02 -0.04 2.99 2.79 1bavA1 TYR 169 H -0.58 0.13 -0.02 -0.55 8.29 7.27 1bavA1 TYR 169 HA -0.47 0.18 0.49 -0.75 4.56 4.00 1bavA1 TYR 169 HB2 -0.27 -0.00 0.07 -0.04 3.06 2.81 1bavA1 TYR 169 HB3 -0.12 0.11 -0.10 -0.04 2.98 2.83 1bavA1 TYR 169 HD2 -0.15 0.20 -0.28 -0.04 7.15 6.88 1bavA1 TYR 169 HE2 -0.08 0.05 -0.13 -0.04 6.85 6.64 1bavA1 ALA 170 H -0.90 0.13 0.04 -0.55 8.40 7.12 1bavA1 ALA 170 HA -0.78 0.16 0.33 -0.75 4.34 3.29 1bavA1 ALA 170 HB3 -0.33 -0.01 -0.02 -0.04 1.41 1.01 1bavA1 ASN 171 H -0.32 0.80 0.35 -0.55 8.53 8.82 1bavA1 ASN 171 HA -0.42 -0.06 0.32 -0.75 4.76 3.85 1bavA1 ASN 171 HB2 -0.16 0.25 -0.09 -0.04 2.88 2.83 1bavA1 ASN 171 HB3 -0.26 -0.04 0.13 -0.04 2.79 2.58 1bavA1 ASN 171 HD21 -0.36 -0.05 -0.05 -0.04 7.03 6.53 1bavA1 ASN 171 HD22 -0.18 0.10 -0.10 -0.04 7.74 7.52 1bavA1 SER 172 H -0.45 0.44 -0.18 -0.55 8.46 7.72 1bavA1 SER 172 HA -0.35 0.13 0.30 -0.75 4.49 3.82 1bavA1 SER 172 HB2 -0.66 -0.02 0.06 -0.04 3.95 3.29 1bavA1 SER 172 HB3 -1.69 0.03 0.07 -0.04 3.93 2.30 1bavA1 GLU 173 H -0.26 0.06 -0.25 -0.55 8.60 7.61 1bavA1 GLU 173 HA -0.10 0.09 0.59 -0.75 4.29 4.12 1bavA1 GLU 173 HB2 -0.19 -0.02 0.08 -0.04 2.09 1.92 1bavA1 GLU 173 HB3 -0.08 -0.12 0.07 -0.04 1.99 1.82 1bavA1 GLU 173 HG2 -0.17 0.10 0.00 -0.04 2.34 2.23 1bavA1 GLU 173 HG3 -0.08 -0.01 -0.05 -0.04 2.34 2.15 1bavA1 VAL 174 H -0.02 0.15 0.25 -0.55 8.24 8.07 1bavA1 VAL 174 HA -0.06 0.18 0.36 -0.75 4.13 3.86 1bavA1 VAL 174 HB 0.02 0.09 0.16 -0.04 2.12 2.35 1bavA1 VAL 174 HG13 0.06 -0.01 0.03 -0.04 0.97 1.00 1bavA1 VAL 174 HG23 -0.00 0.05 0.05 -0.04 0.95 1.00 1bavA1 GLU 175 H -0.03 -0.03 -0.16 -0.55 8.60 7.83 1bavA1 GLU 175 HA 0.00 0.17 0.37 -0.75 4.29 4.08 1bavA1 GLU 175 HB2 0.00 -0.10 0.04 -0.04 2.09 2.00 1bavA1 GLU 175 HB3 0.05 0.22 0.06 -0.04 1.99 2.29 1bavA1 GLU 175 HG2 0.08 0.01 0.16 -0.04 2.34 2.56 1bavA1 GLU 175 HG3 0.06 0.10 0.07 -0.04 2.34 2.53 1bavA1 VAL 176 H -0.22 0.16 -0.37 -0.55 8.24 7.27 1bavA1 VAL 176 HA -0.56 0.12 0.66 -0.75 4.13 3.60 1bavA1 VAL 176 HB -0.52 0.13 0.11 -0.04 2.12 1.79 1bavA1 VAL 176 HG13 -1.76 0.01 -0.16 -0.04 0.97 -0.98 1bavA1 VAL 176 HG23 -0.44 -0.02 0.02 -0.04 0.95 0.46 1bavA1 LYS 177 H -0.27 0.57 0.05 -0.55 8.42 8.21 1bavA1 LYS 177 HA -0.30 0.00 0.42 -0.75 4.32 3.68 1bavA1 LYS 177 HB2 -0.17 0.24 0.08 -0.04 1.87 1.98 1bavA1 LYS 177 HB3 -0.11 0.00 0.10 -0.04 1.79 1.75 1bavA1 LYS 177 HG2 -0.06 0.03 -0.01 -0.04 1.46 1.38 1bavA1 LYS 177 HG3 -0.07 -0.02 -0.07 -0.04 1.46 1.27 1bavA1 LYS 177 HD2 -0.13 -0.11 0.07 -0.04 1.69 1.48 1bavA1 LYS 177 HD3 -0.15 0.05 0.04 -0.04 1.68 1.59 1bavA1 LYS 177 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 1bavA1 LYS 177 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1bavA1 SER 178 H -0.10 0.49 -0.24 -0.55 8.46 8.06 1bavA1 SER 178 HA -0.00 0.11 0.37 -0.75 4.49 4.21 1bavA1 SER 178 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.90 1bavA1 SER 178 HB3 0.02 0.00 -0.18 -0.04 3.93 3.74 1bavA1 ILE 179 H -0.10 0.23 -0.39 -0.55 8.25 7.44 1bavA1 ILE 179 HA -0.10 0.10 0.53 -0.75 4.18 3.96 1bavA1 ILE 179 HB -0.00 0.10 0.14 -0.04 1.89 2.09 1bavA1 ILE 179 HG12 0.26 -0.01 -0.02 -0.04 1.49 1.68 1bavA1 ILE 179 HG13 0.13 0.09 0.03 -0.04 1.21 1.42 1bavA1 ILE 179 HG23 -0.29 -0.01 -0.15 -0.04 0.93 0.44 1bavA1 ILE 179 HD13 0.50 -0.03 0.02 -0.04 0.88 1.33 1bavA1 VAL 180 H -0.30 0.47 -0.02 -0.55 8.24 7.85 1bavA1 VAL 180 HA -0.14 0.00 0.33 -0.75 4.13 3.57 1bavA1 VAL 180 HB -0.32 0.07 0.14 -0.04 2.12 1.98 1bavA1 VAL 180 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.76 1bavA1 VAL 180 HG23 -1.19 0.02 -0.01 -0.04 0.95 -0.27 1bavA1 ASP 181 H -0.04 0.63 -0.14 -0.55 8.40 8.30 1bavA1 ASP 181 HA 0.05 0.03 0.40 -0.75 4.63 4.35 1bavA1 ASP 181 HB2 0.05 0.10 0.10 -0.04 2.71 2.92 1bavA1 ASP 181 HB3 0.05 -0.01 0.03 -0.04 2.70 2.73 1bavA1 PHE 182 H 0.16 0.29 -0.33 -0.55 8.34 7.91 1bavA1 PHE 182 HA 0.06 0.05 0.37 -0.75 4.62 4.34 1bavA1 PHE 182 HB2 0.03 0.14 0.17 -0.04 3.15 3.45 1bavA1 PHE 182 HB3 -0.09 0.02 0.17 -0.04 3.06 3.13 1bavA1 PHE 182 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 1bavA1 PHE 182 HE2 -0.19 0.00 -0.09 -0.04 7.38 7.07 1bavA1 PHE 182 HZ 0.14 0.03 -0.09 -0.04 7.32 7.36 1bavA1 VAL 183 H 0.07 0.66 -0.04 -0.55 8.24 8.39 1bavA1 VAL 183 HA -0.01 0.03 0.40 -0.75 4.13 3.79 1bavA1 VAL 183 HB 0.20 0.03 0.08 -0.04 2.12 2.38 1bavA1 VAL 183 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 1bavA1 VAL 183 HG23 -0.71 0.00 -0.01 -0.04 0.95 0.19 1bavA1 LYS 184 H 0.16 0.56 -0.14 -0.55 8.42 8.45 1bavA1 LYS 184 HA 0.12 0.03 0.40 -0.75 4.32 4.12 1bavA1 LYS 184 HB2 0.13 0.09 0.16 -0.04 1.87 2.22 1bavA1 LYS 184 HB3 0.10 -0.02 0.00 -0.04 1.79 1.84 1bavA1 LYS 184 HG2 0.17 0.00 0.02 -0.04 1.46 1.61 1bavA1 LYS 184 HG3 0.47 -0.00 0.06 -0.04 1.46 1.95 1bavA1 LYS 184 HD2 0.42 -0.06 -0.02 -0.04 1.69 1.98 1bavA1 LYS 184 HD3 0.23 -0.04 -0.06 -0.04 1.68 1.77 1bavA1 LYS 184 HE2 0.11 -0.05 -0.03 -0.04 2.99 2.98 1bavA1 LYS 184 HE3 0.10 0.05 -0.03 -0.04 2.99 3.07 1bavA1 ASN 185 H 0.05 0.57 -0.08 -0.55 8.53 8.52 1bavA1 ASN 185 HA 0.01 -0.03 0.31 -0.75 4.76 4.30 1bavA1 ASN 185 HB2 -0.06 0.09 0.19 -0.04 2.88 3.06 1bavA1 ASN 185 HB3 -0.05 -0.04 -0.03 -0.04 2.79 2.63 1bavA1 ASN 185 HD21 0.03 -0.08 -0.02 -0.04 7.03 6.91 1bavA1 ASN 185 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1bavA1 HIS 186 H 0.03 0.38 -0.29 -0.55 8.41 7.99 1bavA1 HIS 186 HA -0.09 -0.01 0.30 -0.75 4.63 4.08 1bavA1 HIS 186 HB2 -0.21 0.04 0.09 -0.04 3.26 3.14 1bavA1 HIS 186 HB3 0.21 0.09 0.12 -0.04 3.20 3.57 1bavA1 HIS 186 HD2 -0.22 -0.03 -0.06 -0.04 6.97 6.61 1bavA1 HIS 186 HE1 -0.19 0.33 -0.19 -0.04 7.75 7.66 1bavA1 GLY 187 H 0.22 0.41 -0.13 -0.55 8.43 8.38 1bavA1 GLY 187 HA2 0.11 -0.02 0.33 -0.51 4.01 3.91 1bavA1 GLY 187 HA3 0.05 0.07 0.28 -0.51 4.01 3.90 1bavA1 ASN 188 H 0.71 0.00 -0.43 -0.55 8.53 8.26 1bavA1 ASN 188 HA 0.14 0.18 0.70 -0.75 4.76 5.03 1bavA1 ASN 188 HB2 -0.01 0.09 -0.25 -0.04 2.88 2.67 1bavA1 ASN 188 HB3 0.16 0.06 -0.03 -0.04 2.79 2.93 1bavA1 ASN 188 HD21 0.03 -0.12 0.02 -0.04 7.03 6.93 1bavA1 ASN 188 HD22 0.03 0.55 -0.06 -0.04 7.74 8.21 1bavA1 PHE 189 H 0.37 0.11 -0.00 -0.55 8.34 8.27 1bavA1 PHE 189 HA 0.12 0.09 0.87 -0.75 4.62 4.95 1bavA1 PHE 189 HB2 0.10 -0.01 0.08 -0.04 3.15 3.28 1bavA1 PHE 189 HB3 0.22 0.01 -0.08 -0.04 3.06 3.17 1bavA1 PHE 189 HD2 0.11 0.05 -0.10 -0.04 7.28 7.30 1bavA1 PHE 189 HE2 0.09 0.05 -0.23 -0.04 7.38 7.24 1bavA1 PHE 189 HZ -0.50 -0.01 -0.11 -0.04 7.32 6.65 1bavA1 LYS 190 H 0.26 0.73 0.38 -0.55 8.42 9.22 1bavA1 LYS 190 HA 0.20 0.14 0.84 -0.75 4.32 4.74 1bavA1 LYS 190 HB2 0.20 0.07 0.04 -0.04 1.87 2.14 1bavA1 LYS 190 HB3 0.25 -0.05 0.10 -0.04 1.79 2.06 1bavA1 LYS 190 HG2 0.13 -0.01 -0.22 -0.04 1.46 1.32 1bavA1 LYS 190 HG3 0.12 0.06 -0.00 -0.04 1.46 1.59 1bavA1 LYS 190 HD2 0.12 0.03 0.02 -0.04 1.69 1.82 1bavA1 LYS 190 HD3 0.12 -0.06 0.04 -0.04 1.68 1.75 1bavA1 LYS 190 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.98 1bavA1 LYS 190 HE3 0.08 0.02 -0.13 -0.04 2.99 2.92 1bavA1 ALA 191 H 0.42 0.33 0.26 -0.55 8.40 8.86 1bavA1 ALA 191 HA 0.41 0.26 0.75 -0.75 4.34 5.01 1bavA1 ALA 191 HB3 0.33 -0.01 0.02 -0.04 1.41 1.71 1bavA1 PHE 192 H 0.47 0.74 0.23 -0.55 8.34 9.23 1bavA1 PHE 192 HA 0.48 0.12 0.83 -0.75 4.62 5.31 1bavA1 PHE 192 HB2 0.15 0.04 -0.18 -0.04 3.15 3.13 1bavA1 PHE 192 HB3 0.16 -0.04 0.12 -0.04 3.06 3.26 1bavA1 PHE 192 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.04 1bavA1 PHE 192 HE2 -0.32 -0.08 -0.18 -0.04 7.38 6.76 1bavA1 PHE 192 HZ -0.13 -0.06 -0.11 -0.04 7.32 6.98 1bavA1 LEU 193 H 0.23 0.84 0.31 -0.55 8.37 9.21 1bavA1 LEU 193 HA 0.38 0.31 1.12 -0.75 4.35 5.40 1bavA1 LEU 193 HB2 0.20 0.08 0.19 -0.04 1.64 2.07 1bavA1 LEU 193 HB3 0.27 -0.05 -0.03 -0.04 1.64 1.80 1bavA1 LEU 193 HG 0.34 -0.03 -0.07 -0.04 1.64 1.84 1bavA1 LEU 193 HD13 0.44 -0.03 -0.22 -0.04 0.93 1.07 1bavA1 LEU 193 HD23 0.19 0.01 -0.10 -0.04 0.89 0.96 1bavA1 SER 194 H 0.31 0.63 0.47 -0.55 8.46 9.31 1bavA1 SER 194 HA 0.21 0.20 1.04 -0.75 4.49 5.18 1bavA1 SER 194 HB2 0.23 0.01 0.14 -0.04 3.95 4.29 1bavA1 SER 194 HB3 0.35 -0.03 -0.01 -0.04 3.93 4.19 1bavA1 ILE 195 H 0.22 0.59 0.38 -0.55 8.25 8.90 1bavA1 ILE 195 HA 0.33 0.16 1.15 -0.75 4.18 5.07 1bavA1 ILE 195 HB 0.08 -0.04 0.18 -0.04 1.89 2.07 1bavA1 ILE 195 HG12 0.14 -0.01 -0.30 -0.04 1.49 1.28 1bavA1 ILE 195 HG13 0.04 0.03 -0.12 -0.04 1.21 1.11 1bavA1 ILE 195 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.92 1bavA1 ILE 195 HD13 0.16 0.04 -0.14 -0.04 0.88 0.90 1bavA1 HIS 196 H 0.38 0.87 0.41 -0.55 8.41 9.53 1bavA1 HIS 196 HA 0.16 0.04 0.85 -0.75 4.63 4.93 1bavA1 HIS 196 HB2 0.16 0.13 0.07 -0.04 3.26 3.58 1bavA1 HIS 196 HB3 0.20 -0.00 0.22 -0.04 3.20 3.58 1bavA1 HIS 196 HD2 0.17 0.07 -0.01 -0.04 6.97 7.15 1bavA1 HIS 196 HE1 0.05 -0.04 -0.11 -0.04 7.75 7.60 1bavA1 SER 197 H 0.36 0.40 0.29 -0.55 8.46 8.96 1bavA1 SER 197 HA 0.23 -0.02 0.43 -0.75 4.49 4.37 1bavA1 SER 197 HB2 0.25 0.21 0.05 -0.04 3.95 4.42 1bavA1 SER 197 HB3 0.25 -0.02 -0.07 -0.04 3.93 4.04 1bavA1 TYR 198 H -0.23 0.11 0.00 -0.55 8.29 7.62 1bavA1 TYR 198 HA 0.05 0.14 0.08 -0.75 4.56 4.07 1bavA1 TYR 198 HB2 -0.07 0.03 -0.10 -0.04 3.06 2.88 1bavA1 TYR 198 HB3 -0.09 0.12 -0.10 -0.04 2.98 2.87 1bavA1 TYR 198 HD2 -0.49 0.04 -0.32 -0.04 7.15 6.34 1bavA1 TYR 198 HE2 -0.67 0.08 -0.17 -0.04 6.85 6.05 1bavA1 SER 199 H 0.18 0.81 0.31 -0.55 8.46 9.22 1bavA1 SER 199 HA 0.05 -0.04 0.50 -0.75 4.49 4.24 1bavA1 SER 199 HB2 -0.08 0.01 0.20 -0.04 3.95 4.04 1bavA1 SER 199 HB3 -0.21 -0.09 -0.04 -0.04 3.93 3.56 1bavA1 GLN 200 H -0.10 0.37 -0.04 -0.55 8.47 8.16 1bavA1 GLN 200 HA -0.77 0.24 0.39 -0.75 4.36 3.46 1bavA1 GLN 200 HB2 -0.31 0.12 0.00 -0.04 2.15 1.93 1bavA1 GLN 200 HB3 -1.01 -0.00 -0.05 -0.04 2.02 0.92 1bavA1 GLN 200 HG2 -0.22 -0.04 -0.23 -0.04 2.40 1.87 1bavA1 GLN 200 HG3 -0.12 -0.04 -0.21 -0.04 2.39 1.98 1bavA1 GLN 200 HE21 -0.00 -0.09 0.00 -0.04 6.97 6.84 1bavA1 GLN 200 HE22 -0.10 0.32 0.01 -0.04 7.69 7.88 1bavA1 LEU 201 H -0.10 0.25 0.14 -0.55 8.37 8.11 1bavA1 LEU 201 HA 0.03 0.33 1.10 -0.75 4.35 5.07 1bavA1 LEU 201 HB2 -0.05 -0.15 -0.09 -0.04 1.64 1.31 1bavA1 LEU 201 HB3 -0.06 0.04 -0.14 -0.04 1.64 1.44 1bavA1 LEU 201 HG -0.11 0.10 -0.50 -0.04 1.64 1.08 1bavA1 LEU 201 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1bavA1 LEU 201 HD23 -0.08 0.01 -0.00 -0.04 0.89 0.78 1bavA1 LEU 202 H 0.12 0.71 0.37 -0.55 8.37 9.02 1bavA1 LEU 202 HA -0.25 0.15 0.95 -0.75 4.35 4.44 1bavA1 LEU 202 HB2 -0.10 -0.01 -0.02 -0.04 1.64 1.47 1bavA1 LEU 202 HB3 0.03 -0.06 0.11 -0.04 1.64 1.68 1bavA1 LEU 202 HG -1.27 -0.03 -0.03 -0.04 1.64 0.27 1bavA1 LEU 202 HD13 -0.38 -0.02 -0.04 -0.04 0.93 0.44 1bavA1 LEU 202 HD23 -0.22 -0.01 -0.10 -0.04 0.89 0.53 1bavA1 LEU 203 H 0.01 0.58 0.30 -0.55 8.37 8.71 1bavA1 LEU 203 HA -0.14 0.43 1.04 -0.75 4.35 4.92 1bavA1 LEU 203 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.62 1bavA1 LEU 203 HB3 -0.09 -0.07 -0.07 -0.04 1.64 1.37 1bavA1 LEU 203 HG -0.14 0.01 -0.21 -0.04 1.64 1.26 1bavA1 LEU 203 HD13 -0.08 0.07 -0.50 -0.04 0.93 0.37 1bavA1 LEU 203 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.58 1bavA1 TYR 204 H -0.44 0.42 0.29 -0.55 8.29 8.01 1bavA1 TYR 204 HA -0.29 0.28 0.74 -0.75 4.56 4.54 1bavA1 TYR 204 HB2 -0.51 0.06 0.19 -0.04 3.06 2.76 1bavA1 TYR 204 HB3 -0.60 0.07 0.04 -0.04 2.98 2.45 1bavA1 TYR 204 HD2 0.00 0.18 -0.20 -0.04 7.15 7.09 1bavA1 TYR 204 HE2 0.08 0.00 -0.07 -0.04 6.85 6.82 1bavA1 PRO 205 HA -0.13 -0.16 0.58 -0.51 4.44 4.23 1bavA1 PRO 205 HB2 -1.03 0.05 0.03 -0.04 2.28 1.29 1bavA1 PRO 205 HB3 -0.48 -0.10 0.12 -0.04 2.02 1.52 1bavA1 PRO 205 HG2 -0.35 0.15 0.10 -0.04 2.03 1.89 1bavA1 PRO 205 HG3 -0.13 -0.11 -0.20 -0.04 2.03 1.55 1bavA1 PRO 205 HD2 -0.53 0.11 0.24 -0.04 3.68 3.46 1bavA1 PRO 205 HD3 -0.28 0.45 0.27 -0.04 3.65 4.05 1bavA1 TYR 206 H -0.04 0.24 0.16 -0.55 8.29 8.10 1bavA1 TYR 206 HA -0.03 -0.03 0.51 -0.75 4.56 4.26 1bavA1 TYR 206 HB2 -0.15 0.35 -0.03 -0.04 3.06 3.19 1bavA1 TYR 206 HB3 -0.11 -0.32 0.01 -0.04 2.98 2.52 1bavA1 TYR 206 HD2 0.01 0.12 -0.00 -0.04 7.15 7.24 1bavA1 TYR 206 HE2 0.10 0.09 -0.12 -0.04 6.85 6.88 1bavA1 GLY 207 H 0.28 0.01 0.25 -0.55 8.43 8.42 1bavA1 GLY 207 HA2 0.07 0.11 0.77 -0.51 4.01 4.45 1bavA1 GLY 207 HA3 0.13 0.13 0.37 -0.51 4.01 4.13 1bavA1 TYR 208 H 0.29 -0.14 0.17 -0.55 8.29 8.06 1bavA1 TYR 208 HA 0.02 0.27 0.48 -0.75 4.56 4.58 1bavA1 TYR 208 HB2 -0.01 0.10 0.13 -0.04 3.06 3.24 1bavA1 TYR 208 HB3 0.04 -0.08 0.13 -0.04 2.98 3.03 1bavA1 TYR 208 HD2 -0.01 -0.04 0.01 -0.04 7.15 7.06 1bavA1 TYR 208 HE2 -0.21 0.05 -0.06 -0.04 6.85 6.60 1bavA1 THR 209 H -0.21 0.14 -0.35 -0.55 8.28 7.32 1bavA1 THR 209 HA -0.20 0.16 0.58 -0.75 4.39 4.18 1bavA1 THR 209 HB -0.98 0.11 -0.28 -0.04 4.32 3.12 1bavA1 THR 209 HG23 -0.88 0.01 -0.16 -0.04 1.22 0.15 1bavA1 THR 210 H -0.09 0.16 0.10 -0.55 8.28 7.90 1bavA1 THR 210 HA -0.03 0.13 0.52 -0.75 4.39 4.26 1bavA1 THR 210 HB -0.02 0.03 0.00 -0.04 4.32 4.30 1bavA1 THR 210 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1bavA1 GLN 211 H -0.09 -0.05 -0.16 -0.55 8.47 7.62 1bavA1 GLN 211 HA -0.00 0.03 0.40 -0.75 4.36 4.04 1bavA1 GLN 211 HB2 -0.04 0.00 0.04 -0.04 2.15 2.11 1bavA1 GLN 211 HB3 -0.10 -0.08 -0.05 -0.04 2.02 1.75 1bavA1 GLN 211 HG2 0.12 0.07 -0.64 -0.04 2.40 1.90 1bavA1 GLN 211 HG3 0.03 0.02 -0.05 -0.04 2.39 2.35 1bavA1 GLN 211 HE21 0.10 0.01 -0.08 -0.04 6.97 6.96 1bavA1 GLN 211 HE22 0.20 0.03 -0.21 -0.04 7.69 7.67 1bavA1 SER 212 H 0.03 0.10 0.16 -0.55 8.46 8.21 1bavA1 SER 212 HA 0.02 0.07 0.61 -0.75 4.49 4.43 1bavA1 SER 212 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1bavA1 SER 212 HB3 0.00 0.02 0.06 -0.04 3.93 3.98 1bavA1 ILE 213 H -0.12 0.13 0.11 -0.55 8.25 7.82 1bavA1 ILE 213 HA 0.04 0.14 0.40 -0.75 4.18 4.00 1bavA1 ILE 213 HB -0.28 0.01 0.06 -0.04 1.89 1.64 1bavA1 ILE 213 HG12 -0.30 0.07 0.03 -0.04 1.49 1.25 1bavA1 ILE 213 HG13 -0.25 -0.21 -0.29 -0.04 1.21 0.42 1bavA1 ILE 213 HG23 -0.90 0.02 -0.11 -0.04 0.93 -0.10 1bavA1 ILE 213 HD13 -0.76 0.02 -0.08 -0.04 0.88 0.02 1bavA1 PRO 214 HA 0.01 0.12 0.48 -0.51 4.44 4.54 1bavA1 PRO 214 HB2 0.04 0.03 0.10 -0.04 2.28 2.41 1bavA1 PRO 214 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 1bavA1 PRO 214 HG2 0.06 0.08 0.09 -0.04 2.03 2.22 1bavA1 PRO 214 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1bavA1 PRO 214 HD2 0.21 0.10 0.20 -0.04 3.68 4.14 1bavA1 PRO 214 HD3 0.13 0.15 0.21 -0.04 3.65 4.10 1bavA1 ASP 215 H 0.05 0.17 -0.15 -0.55 8.40 7.92 1bavA1 ASP 215 HA -0.04 0.14 0.45 -0.75 4.63 4.43 1bavA1 ASP 215 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 1bavA1 ASP 215 HB3 -0.08 -0.04 0.19 -0.04 2.70 2.72 1bavA1 LYS 216 H -0.09 0.46 -0.79 -0.55 8.42 7.45 1bavA1 LYS 216 HA -0.31 0.03 0.25 -0.75 4.32 3.54 1bavA1 LYS 216 HB2 -0.09 0.11 0.07 -0.04 1.87 1.92 1bavA1 LYS 216 HB3 -0.05 0.04 0.08 -0.04 1.79 1.81 1bavA1 LYS 216 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.30 1bavA1 LYS 216 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1bavA1 LYS 216 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1bavA1 LYS 216 HD3 -0.02 -0.01 -0.42 -0.04 1.68 1.19 1bavA1 LYS 216 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1bavA1 LYS 216 HE3 0.11 -0.03 -0.05 -0.04 2.99 2.98 1bavA1 THR 217 H -0.05 0.23 -0.05 -0.55 8.28 7.85 1bavA1 THR 217 HA -0.03 0.07 0.34 -0.75 4.39 4.02 1bavA1 THR 217 HB -0.01 0.02 0.10 -0.04 4.32 4.38 1bavA1 THR 217 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1bavA1 GLU 218 H -0.06 0.15 -0.32 -0.55 8.60 7.82 1bavA1 GLU 218 HA -0.00 0.10 0.37 -0.75 4.29 4.00 1bavA1 GLU 218 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1bavA1 GLU 218 HB3 -0.03 0.08 0.12 -0.04 1.99 2.12 1bavA1 GLU 218 HG2 0.05 -0.01 -0.31 -0.04 2.34 2.03 1bavA1 GLU 218 HG3 0.13 -0.01 -0.01 -0.04 2.34 2.41 1bavA1 LEU 219 H -0.19 0.65 0.10 -0.55 8.37 8.38 1bavA1 LEU 219 HA 0.01 0.03 0.45 -0.75 4.35 4.10 1bavA1 LEU 219 HB2 -0.47 0.13 0.11 -0.04 1.64 1.37 1bavA1 LEU 219 HB3 -0.85 -0.03 -0.02 -0.04 1.64 0.70 1bavA1 LEU 219 HG -0.52 -0.04 0.10 -0.04 1.64 1.15 1bavA1 LEU 219 HD13 -0.13 0.00 -0.04 -0.04 0.93 0.72 1bavA1 LEU 219 HD23 -0.50 0.05 0.16 -0.04 0.89 0.55 1bavA1 ASN 220 H -0.28 0.66 -0.29 -0.55 8.53 8.07 1bavA1 ASN 220 HA 0.05 -0.01 0.39 -0.75 4.76 4.43 1bavA1 ASN 220 HB2 -0.06 -0.00 0.06 -0.04 2.88 2.84 1bavA1 ASN 220 HB3 -0.02 0.13 0.10 -0.04 2.79 2.96 1bavA1 ASN 220 HD21 0.22 -0.02 -0.07 -0.04 7.03 7.12 1bavA1 ASN 220 HD22 0.10 0.06 -0.12 -0.04 7.74 7.74 1bavA1 GLN 221 H -0.05 0.42 -0.18 -0.55 8.47 8.11 1bavA1 GLN 221 HA -0.03 0.00 0.45 -0.75 4.36 4.04 1bavA1 GLN 221 HB2 0.00 0.06 0.16 -0.04 2.15 2.34 1bavA1 GLN 221 HB3 -0.01 0.10 0.19 -0.04 2.02 2.27 1bavA1 GLN 221 HG2 0.03 -0.00 -0.00 -0.04 2.40 2.39 1bavA1 GLN 221 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.24 1bavA1 GLN 221 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 1bavA1 GLN 221 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1bavA1 VAL 222 H -0.07 0.64 -0.09 -0.55 8.24 8.17 1bavA1 VAL 222 HA -0.15 0.02 0.36 -0.75 4.13 3.60 1bavA1 VAL 222 HB 0.17 0.07 0.15 -0.04 2.12 2.47 1bavA1 VAL 222 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.63 1bavA1 VAL 222 HG23 -0.59 0.06 -0.02 -0.04 0.95 0.36 1bavA1 ALA 223 H 0.02 0.59 -0.23 -0.55 8.40 8.23 1bavA1 ALA 223 HA -0.28 -0.01 0.35 -0.75 4.34 3.64 1bavA1 ALA 223 HB3 0.24 0.02 0.04 -0.04 1.41 1.67 1bavA1 LYS 224 H -0.38 0.64 -0.10 -0.55 8.42 8.03 1bavA1 LYS 224 HA -1.01 -0.02 0.34 -0.75 4.32 2.88 1bavA1 LYS 224 HB2 -0.27 0.07 0.14 -0.04 1.87 1.77 1bavA1 LYS 224 HB3 -0.16 0.11 0.18 -0.04 1.79 1.87 1bavA1 LYS 224 HG2 -0.10 -0.03 -0.18 -0.04 1.46 1.12 1bavA1 LYS 224 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1bavA1 LYS 224 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1bavA1 LYS 224 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1bavA1 LYS 224 HE2 0.12 -0.01 -0.01 -0.04 2.99 3.05 1bavA1 LYS 224 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 1bavA1 SER 225 H -0.17 0.58 -0.19 -0.55 8.46 8.14 1bavA1 SER 225 HA -0.09 0.02 0.51 -0.75 4.49 4.17 1bavA1 SER 225 HB2 -0.08 0.11 0.08 -0.04 3.95 4.02 1bavA1 SER 225 HB3 -0.06 -0.05 0.02 -0.04 3.93 3.80 1bavA1 ALA 226 H -0.20 0.55 -0.15 -0.55 8.40 8.05 1bavA1 ALA 226 HA -0.12 0.00 0.52 -0.75 4.34 3.99 1bavA1 ALA 226 HB3 -0.19 0.02 0.13 -0.04 1.41 1.33 1bavA1 VAL 227 H -0.21 0.64 -0.17 -0.55 8.24 7.96 1bavA1 VAL 227 HA -0.14 -0.03 0.42 -0.75 4.13 3.63 1bavA1 VAL 227 HB -0.15 0.16 0.09 -0.04 2.12 2.19 1bavA1 VAL 227 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 1bavA1 VAL 227 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 1bavA1 ALA 228 H -0.10 0.41 -0.19 -0.55 8.40 7.97 1bavA1 ALA 228 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1bavA1 ALA 228 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1bavA1 ALA 229 H -0.07 0.54 -0.20 -0.55 8.40 8.12 1bavA1 ALA 229 HA -0.05 0.01 0.32 -0.75 4.34 3.86 1bavA1 ALA 229 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 1bavA1 LEU 230 H -0.08 0.57 -0.06 -0.55 8.37 8.25 1bavA1 LEU 230 HA -0.05 0.06 0.44 -0.75 4.35 4.05 1bavA1 LEU 230 HB2 -0.10 0.07 0.17 -0.04 1.64 1.74 1bavA1 LEU 230 HB3 -0.14 0.11 0.10 -0.04 1.64 1.66 1bavA1 LEU 230 HG -0.05 0.05 -0.36 -0.04 1.64 1.24 1bavA1 LEU 230 HD13 -0.33 -0.03 -0.09 -0.04 0.93 0.44 1bavA1 LEU 230 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.64 1bavA1 LYS 231 H -0.02 0.53 -0.30 -0.55 8.42 8.07 1bavA1 LYS 231 HA 0.05 -0.09 0.39 -0.75 4.32 3.92 1bavA1 LYS 231 HB2 0.06 0.09 0.12 -0.04 1.87 2.10 1bavA1 LYS 231 HB3 0.02 0.16 0.11 -0.04 1.79 2.04 1bavA1 LYS 231 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 1bavA1 LYS 231 HG3 0.07 -0.16 -0.26 -0.04 1.46 1.07 1bavA1 LYS 231 HD2 0.08 -0.03 -0.10 -0.04 1.69 1.60 1bavA1 LYS 231 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 1bavA1 LYS 231 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 1bavA1 LYS 231 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 1bavA1 SER 232 H -0.03 0.60 -0.37 -0.55 8.46 8.11 1bavA1 SER 232 HA -0.02 0.01 0.25 -0.75 4.49 3.97 1bavA1 SER 232 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.87 1bavA1 SER 232 HB3 -0.03 0.06 0.14 -0.04 3.93 4.06 1bavA1 LEU 233 H -0.13 0.29 -0.14 -0.55 8.37 7.84 1bavA1 LEU 233 HA -0.25 0.16 0.69 -0.75 4.35 4.20 1bavA1 LEU 233 HB2 -0.44 0.01 0.15 -0.04 1.64 1.32 1bavA1 LEU 233 HB3 -1.34 -0.03 -0.05 -0.04 1.64 0.18 1bavA1 LEU 233 HG -0.15 0.03 -0.01 -0.04 1.64 1.48 1bavA1 LEU 233 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.59 1bavA1 LEU 233 HD23 -0.17 0.01 -0.01 -0.04 0.89 0.67 1bavA1 TYR 234 H -0.08 0.03 0.09 -0.55 8.29 7.79 1bavA1 TYR 234 HA 0.02 0.25 0.89 -0.75 4.56 4.97 1bavA1 TYR 234 HB2 0.03 -0.07 0.01 -0.04 3.06 2.99 1bavA1 TYR 234 HB3 0.02 -0.01 0.09 -0.04 2.98 3.05 1bavA1 TYR 234 HD2 0.01 0.05 -0.00 -0.04 7.15 7.17 1bavA1 TYR 234 HE2 -0.01 0.04 0.03 -0.04 6.85 6.86 1bavA1 GLY 235 H 0.06 0.43 0.17 -0.55 8.43 8.55 1bavA1 GLY 235 HA2 0.06 0.14 0.33 -0.51 4.01 4.03 1bavA1 GLY 235 HA3 0.08 0.09 0.65 -0.51 4.01 4.32 1bavA1 THR 236 H 0.14 -0.01 -0.06 -0.55 8.28 7.81 1bavA1 THR 236 HA 0.12 0.03 0.45 -0.75 4.39 4.25 1bavA1 THR 236 HB 0.23 0.01 0.01 -0.04 4.32 4.53 1bavA1 THR 236 HG23 0.21 -0.00 -0.13 -0.04 1.22 1.25 1bavA1 SER 237 H 0.10 0.11 0.20 -0.55 8.46 8.32 1bavA1 SER 237 HA 0.17 0.16 0.83 -0.75 4.49 4.89 1bavA1 SER 237 HB2 0.06 -0.07 0.14 -0.04 3.95 4.03 1bavA1 SER 237 HB3 0.08 0.06 -0.08 -0.04 3.93 3.94 1bavA1 TYR 238 H 0.29 0.19 0.19 -0.55 8.29 8.41 1bavA1 TYR 238 HA 0.05 0.40 0.86 -0.75 4.56 5.11 1bavA1 TYR 238 HB2 0.07 -0.03 0.03 -0.04 3.06 3.08 1bavA1 TYR 238 HB3 0.05 0.04 -0.17 -0.04 2.98 2.86 1bavA1 TYR 238 HD2 0.04 -0.01 -0.51 -0.04 7.15 6.63 1bavA1 TYR 238 HE2 0.18 -0.05 -0.20 -0.04 6.85 6.74 1bavA1 LYS 239 H 0.04 0.53 0.44 -0.55 8.42 8.88 1bavA1 LYS 239 HA 0.05 0.12 0.87 -0.75 4.32 4.61 1bavA1 LYS 239 HB2 -0.05 0.05 0.15 -0.04 1.87 1.98 1bavA1 LYS 239 HB3 -0.09 0.02 0.09 -0.04 1.79 1.77 1bavA1 LYS 239 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.36 1bavA1 LYS 239 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.39 1bavA1 LYS 239 HD2 -0.03 -0.01 0.13 -0.04 1.69 1.74 1bavA1 LYS 239 HD3 0.02 0.05 -0.14 -0.04 1.68 1.57 1bavA1 LYS 239 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.92 1bavA1 LYS 239 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1bavA1 TYR 240 H -0.31 0.23 0.20 -0.55 8.29 7.85 1bavA1 TYR 240 HA -0.04 0.35 0.99 -0.75 4.56 5.10 1bavA1 TYR 240 HB2 0.06 0.02 0.09 -0.04 3.06 3.18 1bavA1 TYR 240 HB3 0.02 -0.04 -0.15 -0.04 2.98 2.77 1bavA1 TYR 240 HD2 0.13 0.00 -0.15 -0.04 7.15 7.09 1bavA1 TYR 240 HE2 0.06 0.01 -0.00 -0.04 6.85 6.89 1bavA1 GLY 241 H -0.15 0.53 0.35 -0.55 8.43 8.62 1bavA1 GLY 241 HA2 -0.28 -0.01 0.29 -0.51 4.01 3.50 1bavA1 GLY 241 HA3 -0.28 0.15 0.60 -0.51 4.01 3.97 1bavA1 SER 242 H -0.36 0.11 0.12 -0.55 8.46 7.77 1bavA1 SER 242 HA -0.62 0.28 0.52 -0.75 4.49 3.91 1bavA1 SER 242 HB2 -0.12 0.04 -0.02 -0.04 3.95 3.80 1bavA1 SER 242 HB3 -0.11 0.06 0.10 -0.04 3.93 3.94 1bavA1 ILE 243 H -0.16 0.34 0.12 -0.55 8.25 8.00 1bavA1 ILE 243 HA -0.14 0.08 0.27 -0.75 4.18 3.64 1bavA1 ILE 243 HB 0.00 -0.09 -0.40 -0.04 1.89 1.36 1bavA1 ILE 243 HG12 -0.05 0.04 -0.09 -0.04 1.49 1.35 1bavA1 ILE 243 HG13 -0.08 0.16 -0.11 -0.04 1.21 1.14 1bavA1 ILE 243 HG23 0.03 0.06 -0.07 -0.04 0.93 0.91 1bavA1 ILE 243 HD13 0.03 -0.06 -0.13 -0.04 0.88 0.68 1bavA1 ILE 244 H -0.03 0.51 0.07 -0.55 8.25 8.25 1bavA1 ILE 244 HA 0.01 0.16 0.02 -0.75 4.18 3.63 1bavA1 ILE 244 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 1bavA1 ILE 244 HG12 -0.00 0.02 -0.23 -0.04 1.49 1.24 1bavA1 ILE 244 HG13 0.03 -0.06 -0.14 -0.04 1.21 1.00 1bavA1 ILE 244 HG23 -0.02 0.05 -0.03 -0.04 0.93 0.89 1bavA1 ILE 244 HD13 -0.01 -0.00 -0.32 -0.04 0.88 0.51 1bavA1 THR 245 H -0.09 0.02 -0.37 -0.55 8.28 7.30 1bavA1 THR 245 HA -0.05 0.08 0.36 -0.75 4.39 4.03 1bavA1 THR 245 HB -0.11 -0.09 0.06 -0.04 4.32 4.14 1bavA1 THR 245 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.03 1bavA1 THR 246 H -0.14 0.38 -0.39 -0.55 8.28 7.58 1bavA1 THR 246 HA -0.11 0.30 1.15 -0.75 4.39 4.98 1bavA1 THR 246 HB -0.14 -0.02 -0.02 -0.04 4.32 4.10 1bavA1 THR 246 HG23 -0.14 -0.02 -0.30 -0.04 1.22 0.72 1bavA1 ILE 247 H -0.18 0.42 -0.04 -0.55 8.25 7.90 1bavA1 ILE 247 HA -0.33 0.20 0.87 -0.75 4.18 4.17 1bavA1 ILE 247 HB -1.07 -0.05 0.09 -0.04 1.89 0.82 1bavA1 ILE 247 HG12 -0.26 0.02 -0.20 -0.04 1.49 1.01 1bavA1 ILE 247 HG13 -0.24 0.33 0.10 -0.04 1.21 1.35 1bavA1 ILE 247 HG23 -0.80 -0.02 -0.04 -0.04 0.93 0.03 1bavA1 ILE 247 HD13 -0.20 -0.04 -0.06 -0.04 0.88 0.53 1bavA1 TYR 248 H -0.23 0.35 0.12 -0.55 8.29 7.98 1bavA1 TYR 248 HA -0.02 0.12 0.37 -0.75 4.56 4.28 1bavA1 TYR 248 HB2 -0.01 -0.00 0.04 -0.04 3.06 3.05 1bavA1 TYR 248 HB3 -0.02 0.17 0.10 -0.04 2.98 3.20 1bavA1 TYR 248 HD2 -0.01 0.04 -0.37 -0.04 7.15 6.77 1bavA1 TYR 248 HE2 -0.00 -0.03 -0.12 -0.04 6.85 6.66 1bavA1 GLN 249 H 0.14 0.12 0.11 -0.55 8.47 8.29 1bavA1 GLN 249 HA 0.09 0.19 0.64 -0.75 4.36 4.53 1bavA1 GLN 249 HB2 0.05 -0.02 0.07 -0.04 2.15 2.21 1bavA1 GLN 249 HB3 0.04 -0.07 0.08 -0.04 2.02 2.03 1bavA1 GLN 249 HG2 0.05 0.13 -0.23 -0.04 2.40 2.32 1bavA1 GLN 249 HG3 0.04 0.08 -0.03 -0.04 2.39 2.45 1bavA1 GLN 249 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1bavA1 GLN 249 HE22 0.02 -0.03 -0.09 -0.04 7.69 7.54 1bavA1 ALA 250 H 0.14 0.35 0.16 -0.55 8.40 8.50 1bavA1 ALA 250 HA 0.06 0.28 0.81 -0.75 4.34 4.73 1bavA1 ALA 250 HB3 0.23 -0.02 -0.06 -0.04 1.41 1.51 1bavA1 SER 251 H 0.05 0.19 -0.13 -0.55 8.46 8.02 1bavA1 SER 251 HA 0.15 -0.00 0.82 -0.75 4.49 4.70 1bavA1 SER 251 HB2 -0.02 0.13 -0.00 -0.04 3.95 4.02 1bavA1 SER 251 HB3 0.06 0.19 -0.17 -0.04 3.93 3.96 1bavA1 GLY 252 H 0.03 0.45 0.12 -0.55 8.43 8.49 1bavA1 GLY 252 HA2 0.19 0.08 0.18 -0.51 4.01 3.95 1bavA1 GLY 252 HA3 0.16 0.27 0.21 -0.51 4.01 4.14 1bavA1 GLY 253 H 0.14 0.04 -0.19 -0.55 8.43 7.87 1bavA1 GLY 253 HA2 0.09 0.38 0.52 -0.51 4.01 4.48 1bavA1 GLY 253 HA3 0.06 -0.00 0.16 -0.51 4.01 3.72 1bavA1 SER 254 H -0.40 0.22 0.12 -0.55 8.46 7.86 1bavA1 SER 254 HA -1.44 0.09 0.18 -0.75 4.49 2.56 1bavA1 SER 254 HB2 -0.97 0.08 -0.04 -0.04 3.95 2.98 1bavA1 SER 254 HB3 -1.62 0.06 0.08 -0.04 3.93 2.41 1bavA1 ILE 255 H -0.08 0.11 -0.12 -0.55 8.25 7.61 1bavA1 ILE 255 HA -0.03 0.18 0.45 -0.75 4.18 4.03 1bavA1 ILE 255 HB 0.03 -0.07 -0.08 -0.04 1.89 1.73 1bavA1 ILE 255 HG12 0.18 0.01 -0.47 -0.04 1.49 1.17 1bavA1 ILE 255 HG13 0.27 0.12 -0.05 -0.04 1.21 1.51 1bavA1 ILE 255 HG23 -0.01 0.02 -0.31 -0.04 0.93 0.59 1bavA1 ILE 255 HD13 0.26 -0.04 -0.16 -0.04 0.88 0.90 1bavA1 ASP 256 H 0.06 0.11 -0.38 -0.55 8.40 7.65 1bavA1 ASP 256 HA 0.24 0.13 0.54 -0.75 4.63 4.79 1bavA1 ASP 256 HB2 0.24 0.10 0.07 -0.04 2.71 3.07 1bavA1 ASP 256 HB3 0.49 0.06 0.01 -0.04 2.70 3.22 1bavA1 TRP 257 H 0.20 0.28 -0.20 -0.55 7.97 7.70 1bavA1 TRP 257 HA 0.03 0.11 0.30 -0.75 4.62 4.31 1bavA1 TRP 257 HB2 0.15 -0.12 -0.20 -0.04 3.23 3.01 1bavA1 TRP 257 HB3 -0.07 0.08 0.04 -0.04 3.23 3.24 1bavA1 TRP 257 HD1 0.07 0.12 -0.07 -0.04 7.22 7.31 1bavA1 TRP 257 HE1 0.03 0.06 -0.06 -0.04 10.20 10.20 1bavA1 TRP 257 HE3 -0.51 0.08 -0.06 -0.04 7.59 7.06 1bavA1 TRP 257 HZ2 0.01 0.08 -0.03 -0.04 7.44 7.45 1bavA1 TRP 257 HZ3 -0.44 -0.00 -0.10 -0.04 7.13 6.55 1bavA1 TRP 257 HH2 -0.05 0.04 -0.05 -0.04 7.19 7.09 1bavA1 SER 258 H -0.14 0.54 -0.12 -0.55 8.46 8.21 1bavA1 SER 258 HA -1.23 0.06 0.31 -0.75 4.49 2.87 1bavA1 SER 258 HB2 -0.69 0.03 -0.02 -0.04 3.95 3.23 1bavA1 SER 258 HB3 -1.35 -0.01 0.05 -0.04 3.93 2.58 1bavA1 TYR 259 H -0.04 0.46 -0.19 -0.55 8.29 7.97 1bavA1 TYR 259 HA -0.18 0.32 0.34 -0.75 4.56 4.29 1bavA1 TYR 259 HB2 -0.16 0.07 0.21 -0.04 3.06 3.13 1bavA1 TYR 259 HB3 -0.09 -0.03 0.14 -0.04 2.98 2.95 1bavA1 TYR 259 HD2 -0.14 0.11 0.00 -0.04 7.15 7.08 1bavA1 TYR 259 HE2 -0.16 0.00 0.04 -0.04 6.85 6.69 1bavA1 ASN 260 H -0.09 0.36 -0.48 -0.55 8.53 7.77 1bavA1 ASN 260 HA -0.10 0.05 0.50 -0.75 4.76 4.45 1bavA1 ASN 260 HB2 -0.04 0.06 0.17 -0.04 2.88 3.03 1bavA1 ASN 260 HB3 -0.05 -0.03 0.10 -0.04 2.79 2.76 1bavA1 ASN 260 HD21 0.26 -0.10 -0.03 -0.04 7.03 7.12 1bavA1 ASN 260 HD22 0.12 -0.04 -0.01 -0.04 7.74 7.76 1bavA1 GLN 261 H -0.53 0.38 -0.43 -0.55 8.47 7.35 1bavA1 GLN 261 HA -0.35 0.07 0.69 -0.75 4.36 4.02 1bavA1 GLN 261 HB2 -0.65 0.14 0.14 -0.04 2.15 1.73 1bavA1 GLN 261 HB3 -0.38 -0.00 0.04 -0.04 2.02 1.63 1bavA1 GLN 261 HG2 -2.16 0.03 -0.10 -0.04 2.40 0.13 1bavA1 GLN 261 HG3 -1.12 -0.07 -0.04 -0.04 2.39 1.12 1bavA1 GLN 261 HE21 -0.12 -0.03 -0.06 -0.04 6.97 6.71 1bavA1 GLN 261 HE22 -1.07 0.07 -0.16 -0.04 7.69 6.48 1bavA1 GLY 262 H -0.36 0.29 -0.38 -0.55 8.43 7.44 1bavA1 GLY 262 HA2 -0.33 -0.00 0.24 -0.51 4.01 3.41 1bavA1 GLY 262 HA3 -0.19 0.17 0.79 -0.51 4.01 4.27 1bavA1 ILE 263 H -0.28 0.33 -0.04 -0.55 8.25 7.71 1bavA1 ILE 263 HA -0.03 0.18 0.46 -0.75 4.18 4.04 1bavA1 ILE 263 HB -0.12 -0.12 -0.15 -0.04 1.89 1.45 1bavA1 ILE 263 HG12 0.04 0.25 -0.15 -0.04 1.49 1.60 1bavA1 ILE 263 HG13 -0.19 -0.02 -0.19 -0.04 1.21 0.77 1bavA1 ILE 263 HG23 0.22 0.02 -0.56 -0.04 0.93 0.57 1bavA1 ILE 263 HD13 -0.15 -0.05 -0.10 -0.04 0.88 0.54 1bavA1 LYS 264 H -0.11 0.32 0.18 -0.55 8.42 8.25 1bavA1 LYS 264 HA -0.13 -0.01 0.32 -0.75 4.32 3.73 1bavA1 LYS 264 HB2 -0.23 0.08 0.14 -0.04 1.87 1.83 1bavA1 LYS 264 HB3 -0.40 0.06 0.18 -0.04 1.79 1.59 1bavA1 LYS 264 HG2 -0.96 -0.02 -0.30 -0.04 1.46 0.14 1bavA1 LYS 264 HG3 -0.23 -0.10 0.01 -0.04 1.46 1.10 1bavA1 LYS 264 HD2 -0.20 0.06 0.03 -0.04 1.69 1.54 1bavA1 LYS 264 HD3 -0.57 0.04 -0.00 -0.04 1.68 1.11 1bavA1 LYS 264 HE2 -0.18 -0.06 -0.02 -0.04 2.99 2.68 1bavA1 LYS 264 HE3 -0.12 -0.08 0.01 -0.04 2.99 2.77 1bavA1 TYR 265 H 0.01 0.42 0.00 -0.55 8.29 8.17 1bavA1 TYR 265 HA 0.08 0.06 0.71 -0.75 4.56 4.66 1bavA1 TYR 265 HB2 0.23 0.08 0.30 -0.04 3.06 3.63 1bavA1 TYR 265 HB3 0.36 -0.04 0.09 -0.04 2.98 3.35 1bavA1 TYR 265 HD2 0.18 0.12 0.04 -0.04 7.15 7.46 1bavA1 TYR 265 HE2 0.04 0.02 -0.04 -0.04 6.85 6.84 1bavA1 SER 266 H -0.13 0.45 0.14 -0.55 8.46 8.37 1bavA1 SER 266 HA 0.27 0.28 0.95 -0.75 4.49 5.24 1bavA1 SER 266 HB2 0.01 0.01 0.22 -0.04 3.95 4.15 1bavA1 SER 266 HB3 0.04 -0.15 0.13 -0.04 3.93 3.92 1bavA1 PHE 267 H 0.40 0.54 0.34 -0.55 8.34 9.07 1bavA1 PHE 267 HA 0.11 0.28 0.97 -0.75 4.62 5.23 1bavA1 PHE 267 HB2 0.21 -0.06 -0.04 -0.04 3.15 3.21 1bavA1 PHE 267 HB3 0.06 0.00 0.02 -0.04 3.06 3.10 1bavA1 PHE 267 HD2 0.15 0.04 -0.27 -0.04 7.28 7.16 1bavA1 PHE 267 HE2 0.18 -0.00 -0.07 -0.04 7.38 7.44 1bavA1 PHE 267 HZ -0.03 -0.01 0.04 -0.04 7.32 7.28 1bavA1 THR 268 H 0.20 0.51 0.29 -0.55 8.28 8.73 1bavA1 THR 268 HA 0.26 0.30 1.07 -0.75 4.39 5.26 1bavA1 THR 268 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 1bavA1 THR 268 HG23 -0.14 0.01 -0.26 -0.04 1.22 0.78 1bavA1 PHE 269 H 0.44 0.49 0.39 -0.55 8.34 9.10 1bavA1 PHE 269 HA 0.19 0.32 0.99 -0.75 4.62 5.37 1bavA1 PHE 269 HB2 0.16 -0.06 0.18 -0.04 3.15 3.39 1bavA1 PHE 269 HB3 0.21 -0.00 -0.08 -0.04 3.06 3.15 1bavA1 PHE 269 HD2 0.10 -0.02 -0.13 -0.04 7.28 7.19 1bavA1 PHE 269 HE2 -0.17 0.02 -0.13 -0.04 7.38 7.06 1bavA1 PHE 269 HZ -0.16 0.04 -0.28 -0.04 7.32 6.88 1bavA1 GLU 270 H 0.25 0.68 0.18 -0.55 8.60 9.17 1bavA1 GLU 270 HA 0.22 -0.02 0.36 -0.75 4.29 4.09 1bavA1 GLU 270 HB2 0.01 -0.15 0.01 -0.04 2.09 1.92 1bavA1 GLU 270 HB3 0.05 0.16 -0.25 -0.04 1.99 1.92 1bavA1 GLU 270 HG2 0.03 -0.00 -0.34 -0.04 2.34 1.99 1bavA1 GLU 270 HG3 -0.04 0.07 -0.17 -0.04 2.34 2.16 1bavA1 LEU 271 H 0.24 0.64 0.16 -0.55 8.37 8.87 1bavA1 LEU 271 HA 0.33 0.11 0.42 -0.75 4.35 4.46 1bavA1 LEU 271 HB2 0.19 0.06 0.19 -0.04 1.64 2.03 1bavA1 LEU 271 HB3 0.16 -0.19 0.23 -0.04 1.64 1.81 1bavA1 LEU 271 HG 0.17 0.01 0.00 -0.04 1.64 1.78 1bavA1 LEU 271 HD13 0.26 0.08 -0.13 -0.04 0.93 1.10 1bavA1 LEU 271 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 1bavA1 ARG 272 H 0.15 0.12 0.17 -0.55 8.46 8.34 1bavA1 ARG 272 HA 0.05 0.07 0.51 -0.75 4.34 4.21 1bavA1 ARG 272 HB2 0.09 0.00 0.10 -0.04 1.90 2.05 1bavA1 ARG 272 HB3 0.07 -0.04 0.06 -0.04 1.80 1.85 1bavA1 ARG 272 HG2 0.11 0.05 0.04 -0.04 1.67 1.82 1bavA1 ARG 272 HG3 0.14 0.00 0.09 -0.04 1.67 1.86 1bavA1 ARG 272 HD2 0.05 0.02 0.03 -0.04 3.22 3.28 1bavA1 ARG 272 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 1bavA1 ASP 273 H -0.01 -0.01 0.13 -0.55 8.40 7.96 1bavA1 ASP 273 HA 0.03 0.17 0.38 -0.75 4.63 4.46 1bavA1 ASP 273 HB2 0.01 0.04 0.23 -0.04 2.71 2.95 1bavA1 ASP 273 HB3 0.06 0.14 0.11 -0.04 2.70 2.97 1bavA1 THR 274 H -0.02 0.15 0.15 -0.55 8.28 8.01 1bavA1 THR 274 HA 0.14 0.24 1.03 -0.75 4.39 5.04 1bavA1 THR 274 HB 0.01 0.11 0.22 -0.04 4.32 4.62 1bavA1 THR 274 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 1bavA1 GLY 275 H -0.21 -0.17 -0.05 -0.55 8.43 7.46 1bavA1 GLY 275 HA2 -0.37 0.03 0.21 -0.51 4.01 3.37 1bavA1 GLY 275 HA3 -0.06 0.42 1.02 -0.51 4.01 4.87 1bavA1 ARG 276 H -0.20 0.00 0.06 -0.55 8.46 7.77 1bavA1 ARG 276 HA -0.27 0.19 0.44 -0.75 4.34 3.95 1bavA1 ARG 276 HB2 -0.26 0.01 0.11 -0.04 1.90 1.73 1bavA1 ARG 276 HB3 -0.59 -0.09 0.07 -0.04 1.80 1.15 1bavA1 ARG 276 HG2 -0.54 0.06 0.01 -0.04 1.67 1.15 1bavA1 ARG 276 HG3 -0.29 0.04 0.03 -0.04 1.67 1.41 1bavA1 ARG 276 HD2 -0.38 -0.03 -0.01 -0.04 3.22 2.76 1bavA1 ARG 276 HD3 -1.57 -0.00 -0.09 -0.04 3.22 1.52 1bavA1 TYR 277 H -0.24 -0.20 -0.04 -0.55 8.29 7.26 1bavA1 TYR 277 HA -0.14 0.31 0.79 -0.75 4.56 4.77 1bavA1 TYR 277 HB2 -0.13 -0.12 -0.13 -0.04 3.06 2.65 1bavA1 TYR 277 HB3 -0.10 0.16 -0.50 -0.04 2.98 2.50 1bavA1 TYR 277 HD2 -0.06 -0.01 -0.01 -0.04 7.15 7.03 1bavA1 TYR 277 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 1bavA1 GLY 278 H -0.41 -0.24 -0.08 -0.55 8.43 7.16 1bavA1 GLY 278 HA2 -1.93 -0.03 0.24 -0.51 4.01 1.78 1bavA1 GLY 278 HA3 -1.01 0.17 0.32 -0.51 4.01 2.98 1bavA1 PHE 279 H -0.42 0.22 0.21 -0.55 8.34 7.80 1bavA1 PHE 279 HA 0.04 0.05 0.51 -0.75 4.62 4.46 1bavA1 PHE 279 HB2 -0.08 0.04 0.09 -0.04 3.15 3.16 1bavA1 PHE 279 HB3 -0.09 0.18 0.08 -0.04 3.06 3.19 1bavA1 PHE 279 HD2 0.09 0.01 -0.06 -0.04 7.28 7.27 1bavA1 PHE 279 HE2 0.16 0.09 -0.11 -0.04 7.38 7.48 1bavA1 PHE 279 HZ 0.07 0.04 -0.03 -0.04 7.32 7.35 1bavA1 LEU 280 H -0.03 0.37 -0.17 -0.55 8.37 7.99 1bavA1 LEU 280 HA -0.13 0.19 0.63 -0.75 4.35 4.29 1bavA1 LEU 280 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 1bavA1 LEU 280 HB3 -0.04 -0.01 0.17 -0.04 1.64 1.72 1bavA1 LEU 280 HG -0.17 0.03 0.01 -0.04 1.64 1.46 1bavA1 LEU 280 HD13 -0.13 0.01 -0.12 -0.04 0.93 0.64 1bavA1 LEU 280 HD23 -0.04 0.00 0.03 -0.04 0.89 0.83 1bavA1 LEU 281 H 0.05 0.25 -0.48 -0.55 8.37 7.64 1bavA1 LEU 281 HA -0.10 -0.02 0.29 -0.75 4.35 3.76 1bavA1 LEU 281 HB2 0.15 -0.01 0.00 -0.04 1.64 1.74 1bavA1 LEU 281 HB3 0.12 0.08 -0.20 -0.04 1.64 1.60 1bavA1 LEU 281 HG 0.08 0.10 -0.15 -0.04 1.64 1.62 1bavA1 LEU 281 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.84 1bavA1 LEU 281 HD23 0.05 -0.04 -0.07 -0.04 0.89 0.79 1bavA1 PRO 282 HA -0.07 0.11 0.43 -0.51 4.44 4.41 1bavA1 PRO 282 HB2 -0.18 -0.09 0.01 -0.04 2.28 1.98 1bavA1 PRO 282 HB3 -0.17 0.06 0.10 -0.04 2.02 1.96 1bavA1 PRO 282 HG2 -0.65 0.05 0.06 -0.04 2.03 1.45 1bavA1 PRO 282 HG3 -0.73 0.13 0.09 -0.04 2.03 1.48 1bavA1 PRO 282 HD2 -0.37 0.03 0.16 -0.04 3.68 3.46 1bavA1 PRO 282 HD3 -1.04 0.14 0.20 -0.04 3.65 2.91 1bavA1 ALA 283 H 0.02 0.20 0.18 -0.55 8.40 8.25 1bavA1 ALA 283 HA -0.33 0.08 0.28 -0.75 4.34 3.62 1bavA1 ALA 283 HB3 -0.10 0.06 0.09 -0.04 1.41 1.42 1bavA1 SER 284 H -0.08 0.05 -0.31 -0.55 8.46 7.58 1bavA1 SER 284 HA -0.07 0.12 0.42 -0.75 4.49 4.20 1bavA1 SER 284 HB2 -0.06 0.05 0.08 -0.04 3.95 3.98 1bavA1 SER 284 HB3 -0.06 0.01 0.07 -0.04 3.93 3.92 1bavA1 GLN 285 H -0.08 0.56 -0.54 -0.55 8.47 7.86 1bavA1 GLN 285 HA -0.09 0.18 0.81 -0.75 4.36 4.51 1bavA1 GLN 285 HB2 -0.04 0.19 -0.01 -0.04 2.15 2.26 1bavA1 GLN 285 HB3 -0.02 -0.09 0.08 -0.04 2.02 1.95 1bavA1 GLN 285 HG2 -0.06 0.06 -0.06 -0.04 2.40 2.29 1bavA1 GLN 285 HG3 -0.11 -0.03 -0.05 -0.04 2.39 2.16 1bavA1 GLN 285 HE21 0.15 -0.10 0.00 -0.04 6.97 6.99 1bavA1 GLN 285 HE22 -0.10 0.04 0.01 -0.04 7.69 7.60 1bavA1 ILE 286 H -0.11 0.46 -0.27 -0.55 8.25 7.78 1bavA1 ILE 286 HA -0.07 0.01 0.36 -0.75 4.18 3.73 1bavA1 ILE 286 HB -0.13 0.06 0.19 -0.04 1.89 1.96 1bavA1 ILE 286 HG12 -0.20 -0.07 -0.08 -0.04 1.49 1.10 1bavA1 ILE 286 HG13 -0.26 -0.00 -0.00 -0.04 1.21 0.91 1bavA1 ILE 286 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 1bavA1 ILE 286 HD13 -0.86 0.02 -0.25 -0.04 0.88 -0.25 1bavA1 ILE 287 H -0.09 0.18 0.00 -0.55 8.25 7.79 1bavA1 ILE 287 HA -0.42 0.05 0.42 -0.75 4.18 3.48 1bavA1 ILE 287 HB -0.03 0.05 0.06 -0.04 1.89 1.92 1bavA1 ILE 287 HG12 0.16 0.02 -0.02 -0.04 1.49 1.60 1bavA1 ILE 287 HG13 0.04 0.05 -0.04 -0.04 1.21 1.22 1bavA1 ILE 287 HG23 0.02 0.00 -0.07 -0.04 0.93 0.85 1bavA1 ILE 287 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.88 1bavA1 PRO 288 HA 0.05 0.07 0.36 -0.51 4.44 4.40 1bavA1 PRO 288 HB2 -0.14 0.04 -0.00 -0.04 2.28 2.14 1bavA1 PRO 288 HB3 -0.44 0.03 0.02 -0.04 2.02 1.60 1bavA1 PRO 288 HG2 -0.17 0.18 0.09 -0.04 2.03 2.10 1bavA1 PRO 288 HG3 -0.18 0.03 0.01 -0.04 2.03 1.85 1bavA1 PRO 288 HD2 -0.11 -0.03 -0.67 -0.04 3.68 2.83 1bavA1 PRO 288 HD3 -0.09 0.05 -0.01 -0.04 3.65 3.55 1bavA1 THR 289 H -0.09 0.55 -0.18 -0.55 8.28 8.01 1bavA1 THR 289 HA 0.04 -0.02 0.50 -0.75 4.39 4.15 1bavA1 THR 289 HB -0.06 0.15 0.20 -0.04 4.32 4.58 1bavA1 THR 289 HG23 0.05 -0.05 -0.04 -0.04 1.22 1.13 1bavA1 ALA 290 H -0.30 0.70 -0.05 -0.55 8.40 8.21 1bavA1 ALA 290 HA -0.33 -0.05 0.38 -0.75 4.34 3.58 1bavA1 ALA 290 HB3 -0.99 0.02 0.11 -0.04 1.41 0.51 1bavA1 GLN 291 H -0.51 0.73 -0.09 -0.55 8.47 8.04 1bavA1 GLN 291 HA -0.38 -0.01 0.32 -0.75 4.36 3.54 1bavA1 GLN 291 HB2 0.05 0.09 0.16 -0.04 2.15 2.41 1bavA1 GLN 291 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 1bavA1 GLN 291 HG2 0.09 -0.05 0.02 -0.04 2.40 2.42 1bavA1 GLN 291 HG3 -0.32 0.20 0.06 -0.04 2.39 2.29 1bavA1 GLN 291 HE21 0.14 -0.01 -0.04 -0.04 6.97 7.02 1bavA1 GLN 291 HE22 0.18 -0.00 -0.03 -0.04 7.69 7.80 1bavA1 GLU 292 H 0.01 0.46 -0.15 -0.55 8.60 8.37 1bavA1 GLU 292 HA 0.01 0.09 0.68 -0.75 4.29 4.31 1bavA1 GLU 292 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 1bavA1 GLU 292 HB3 0.07 -0.02 0.16 -0.04 1.99 2.17 1bavA1 GLU 292 HG2 0.08 0.22 0.28 -0.04 2.34 2.88 1bavA1 GLU 292 HG3 0.09 -0.07 -0.01 -0.04 2.34 2.31 1bavA1 THR 293 H 0.02 0.58 0.02 -0.55 8.28 8.35 1bavA1 THR 293 HA -0.10 0.03 0.48 -0.75 4.39 4.04 1bavA1 THR 293 HB -0.08 -0.01 0.06 -0.04 4.32 4.25 1bavA1 THR 293 HG23 0.17 0.05 -0.14 -0.04 1.22 1.26 1bavA1 TRP 294 H 0.30 0.48 -0.37 -0.55 7.97 7.84 1bavA1 TRP 294 HA -0.14 -0.00 0.49 -0.75 4.62 4.21 1bavA1 TRP 294 HB2 0.27 0.03 0.07 -0.04 3.23 3.56 1bavA1 TRP 294 HB3 0.05 0.36 0.16 -0.04 3.23 3.75 1bavA1 TRP 294 HD1 0.04 0.07 -0.08 -0.04 7.22 7.21 1bavA1 TRP 294 HE1 -0.07 -0.02 -0.07 -0.04 10.20 10.00 1bavA1 TRP 294 HE3 -0.89 -0.01 -0.00 -0.04 7.59 6.64 1bavA1 TRP 294 HZ2 -0.45 -0.03 -0.06 -0.04 7.44 6.86 1bavA1 TRP 294 HZ3 0.19 0.02 -0.08 -0.04 7.13 7.22 1bavA1 TRP 294 HH2 -1.48 0.04 -0.09 -0.04 7.19 5.62 1bavA1 LEU 295 H 0.06 0.37 -0.25 -0.55 8.37 8.00 1bavA1 LEU 295 HA -0.34 0.02 0.33 -0.75 4.35 3.60 1bavA1 LEU 295 HB2 -0.05 0.22 0.10 -0.04 1.64 1.87 1bavA1 LEU 295 HB3 -0.09 -0.07 -0.21 -0.04 1.64 1.23 1bavA1 LEU 295 HG -0.02 -0.06 -0.01 -0.04 1.64 1.52 1bavA1 LEU 295 HD13 0.17 -0.02 0.06 -0.04 0.93 1.11 1bavA1 LEU 295 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1bavA1 GLY 296 H -0.10 0.31 -0.10 -0.55 8.43 7.99 1bavA1 GLY 296 HA2 -0.07 0.09 0.59 -0.51 4.01 4.11 1bavA1 GLY 296 HA3 0.05 0.04 0.32 -0.51 4.01 3.92 1bavA1 VAL 297 H -0.22 0.72 -0.17 -0.55 8.24 8.02 1bavA1 VAL 297 HA -0.05 0.02 0.50 -0.75 4.13 3.84 1bavA1 VAL 297 HB -0.21 0.13 0.14 -0.04 2.12 2.14 1bavA1 VAL 297 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.72 1bavA1 VAL 297 HG23 -0.24 -0.01 -0.04 -0.04 0.95 0.62 1bavA1 LEU 298 H -0.59 0.68 -0.11 -0.55 8.37 7.81 1bavA1 LEU 298 HA -0.45 0.01 0.36 -0.75 4.35 3.52 1bavA1 LEU 298 HB2 -1.52 0.16 0.10 -0.04 1.64 0.35 1bavA1 LEU 298 HB3 -0.59 0.08 0.07 -0.04 1.64 1.15 1bavA1 LEU 298 HG -0.72 -0.01 -0.05 -0.04 1.64 0.82 1bavA1 LEU 298 HD13 -0.19 -0.02 -0.13 -0.04 0.93 0.55 1bavA1 LEU 298 HD23 -0.16 -0.03 -0.05 -0.04 0.89 0.61 1bavA1 THR 299 H -0.24 0.40 -0.37 -0.55 8.28 7.53 1bavA1 THR 299 HA -0.12 0.02 0.34 -0.75 4.39 3.87 1bavA1 THR 299 HB -0.13 0.14 0.13 -0.04 4.32 4.42 1bavA1 THR 299 HG23 -0.09 -0.03 -0.24 -0.04 1.22 0.82 1bavA1 ILE 300 H -0.13 0.39 -0.22 -0.55 8.25 7.74 1bavA1 ILE 300 HA -0.13 0.01 0.42 -0.75 4.18 3.72 1bavA1 ILE 300 HB -0.05 0.12 0.10 -0.04 1.89 2.02 1bavA1 ILE 300 HG12 -0.44 -0.05 -0.04 -0.04 1.49 0.92 1bavA1 ILE 300 HG13 -0.18 0.19 0.12 -0.04 1.21 1.30 1bavA1 ILE 300 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 1bavA1 ILE 300 HD13 -0.28 -0.04 -0.08 -0.04 0.88 0.44 1bavA1 MET 301 H -0.11 0.54 -0.21 -0.55 8.47 8.14 1bavA1 MET 301 HA -0.03 0.02 0.38 -0.75 4.52 4.14 1bavA1 MET 301 HB2 -0.11 0.07 0.10 -0.04 2.15 2.17 1bavA1 MET 301 HB3 -0.04 -0.00 -0.02 -0.04 2.03 1.93 1bavA1 MET 301 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.51 1bavA1 MET 301 HG3 -0.07 0.18 -0.05 -0.04 2.56 2.59 1bavA1 MET 301 HE3 -0.06 -0.02 -0.16 -0.04 2.10 1.82 1bavA1 GLU 302 H -0.10 0.59 -0.23 -0.55 8.60 8.31 1bavA1 GLU 302 HA -0.06 0.01 0.30 -0.75 4.29 3.78 1bavA1 GLU 302 HB2 -0.08 0.17 0.17 -0.04 2.09 2.31 1bavA1 GLU 302 HB3 -0.07 -0.06 -0.02 -0.04 1.99 1.80 1bavA1 GLU 302 HG2 -0.06 -0.06 -0.02 -0.04 2.34 2.16 1bavA1 GLU 302 HG3 -0.10 0.23 0.02 -0.04 2.34 2.44 1bavA1 HIS 303 H -0.03 0.45 -0.28 -0.55 8.41 8.00 1bavA1 HIS 303 HA -0.11 0.03 0.43 -0.75 4.63 4.23 1bavA1 HIS 303 HB2 -0.14 0.06 0.10 -0.04 3.26 3.24 1bavA1 HIS 303 HB3 -0.33 0.09 0.12 -0.04 3.20 3.03 1bavA1 HIS 303 HD2 -0.16 -0.01 -0.19 -0.04 6.97 6.57 1bavA1 HIS 303 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1bavA1 THR 304 H -0.18 0.50 -0.16 -0.55 8.28 7.88 1bavA1 THR 304 HA -0.28 -0.06 0.29 -0.75 4.39 3.58 1bavA1 THR 304 HB -0.04 0.11 0.08 -0.04 4.32 4.42 1bavA1 THR 304 HG23 0.17 -0.01 -0.15 -0.04 1.22 1.19 1bavA1 VAL 305 H -0.06 0.48 -0.20 -0.55 8.24 7.91 1bavA1 VAL 305 HA -0.00 0.10 0.50 -0.75 4.13 3.97 1bavA1 VAL 305 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 1bavA1 VAL 305 HG13 -0.05 0.00 -0.02 -0.04 0.97 0.86 1bavA1 VAL 305 HG23 -0.03 -0.00 -0.08 -0.04 0.95 0.80 1bavA1 ASN 306 H -0.09 0.33 -0.26 -0.55 8.53 7.97 1bavA1 ASN 306 HA -0.05 0.11 0.57 -0.75 4.76 4.64 1bavA1 ASN 306 HB2 -0.16 0.07 0.09 -0.04 2.88 2.84 1bavA1 ASN 306 HB3 -0.10 -0.09 0.04 -0.04 2.79 2.59 1bavA1 ASN 306 HD21 -0.06 -0.12 -0.01 -0.04 7.03 6.80 1bavA1 ASN 306 HD22 -0.10 -0.01 -0.04 -0.04 7.74 7.55 1bavA1 ASN 307 H -0.09 0.56 -0.11 -0.55 8.53 8.34 1bavA1 ASN 307 HA -0.02 0.15 0.71 -0.75 4.76 4.85 1bavA1 ASN 307 HB2 -0.02 0.14 0.01 -0.04 2.88 2.97 1bavA1 ASN 307 HB3 0.17 -0.10 0.03 -0.04 2.79 2.84 1bavA1 ASN 307 HD21 -0.40 -0.06 -0.15 -0.04 7.03 6.38 1bavA1 ASN 307 HD22 -0.32 -0.12 -0.53 -0.04 7.74 6.73