============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TYR 1 0.840 31.178 19.563 53.839 -99.200 -91.000 HIS 2 0.900 35.876 17.055 46.039 -99.200 -91.000 PHE 10 1.000 28.440 7.517 44.810 -99.200 -91.000 TYR 14 0.840 25.037 2.339 38.350 -99.200 -91.000 HIS 15 0.900 35.233 1.158 41.659 -99.200 -91.000 TRP 22 1.040 33.607 21.149 35.867 -99.200 -91.000 TRP6 22 1.020 35.476 20.008 34.959 -99.200 -91.000 HIS 24 0.900 26.442 27.485 37.763 -99.200 -91.000 PHE 25 1.000 22.395 24.327 34.689 -99.200 -91.000 TRP 29 1.040 31.066 11.968 39.156 -99.200 -91.000 TRP6 29 1.020 33.209 12.536 39.983 -99.200 -91.000 TRP 32 1.040 32.500 -2.505 35.934 -99.200 -91.000 TRP6 32 1.020 32.862 -3.184 33.693 -99.200 -91.000 PHE 39 1.000 34.533 1.013 31.724 -99.200 -91.000 HIS 50 0.900 14.392 25.007 38.998 -99.200 -91.000 TYR 51 0.840 20.459 23.769 39.857 -99.200 -91.000 PHE 85 1.000 22.072 6.155 41.644 -99.200 -91.000 HIS 94 0.900 24.060 15.940 45.933 -99.200 -91.000 PHE 99 1.000 21.061 9.925 30.871 -99.200 -91.000 HIS 104 0.900 34.076 15.857 22.586 -99.200 -91.000 HIS 105 0.900 28.664 20.210 22.022 -99.200 -91.000 TRP 109 1.040 32.858 16.810 16.172 -99.200 -91.000 TRP6 109 1.020 34.969 16.184 15.328 -99.200 -91.000 TYR 115 0.840 32.328 29.005 14.367 -99.200 -91.000 TYR 136 0.840 10.540 6.008 20.561 -99.200 -91.000 HIS 138 0.900 8.045 15.499 16.705 -99.200 -91.000 HIS 145 0.900 15.263 18.080 22.481 -99.200 -91.000 TYR 161 0.840 36.465 8.216 23.640 -99.200 -91.000 PHE 173 1.000 43.475 4.967 18.101 -99.200 -91.000 TRP 198 1.040 4.935 14.952 29.358 -99.200 -91.000 TRP6 198 1.020 5.645 12.724 28.999 -99.200 -91.000 HIS 200 0.900 -2.802 15.210 23.956 -99.200 -91.000 HIS 202 0.900 2.467 23.136 25.218 -99.200 -91.000 PHE 203 1.000 6.894 19.789 32.111 -99.200 -91.000 TYR 212 0.840 19.573 26.446 16.832 -99.200 -91.000 TYR 223 0.840 5.168 24.909 22.806 -99.200 -91.000 TRP 230 1.040 11.524 27.473 12.586 -99.200 -91.000 TRP6 230 1.020 10.350 28.737 10.962 -99.200 -91.000 PHE 237 1.000 21.389 28.031 5.929 -99.200 -91.000 TYR 244 0.840 23.868 31.129 15.140 -99.200 -91.000 PHE 246 1.000 15.222 31.918 9.817 -99.200 -91.000 HIS 249 0.900 22.695 40.621 15.631 -99.200 -91.000 TYR 254 0.840 15.578 46.525 14.615 -99.200 -91.000 HIS 260 0.900 13.897 34.393 15.190 -99.200 -91.000 TYR 281 0.840 3.256 36.682 23.705 -99.200 -91.000 PHE 285 1.000 6.470 40.866 17.926 -99.200 -91.000 PHE 286 1.000 3.420 40.235 12.171 -99.200 -91.000 HIS 294 0.900 8.241 49.462 16.417 -99.200 -91.000 TRP 301 1.040 19.286 36.391 -1.385 -99.200 -91.000 TRP6 301 1.020 21.363 36.487 -0.256 -99.200 -91.000 PHE 304 1.000 18.092 27.803 -6.559 -99.200 -91.000 TYR 311 0.840 25.766 30.513 3.405 -99.200 -91.000 TRP 313 1.040 25.894 25.414 -0.504 -99.200 -91.000 TRP6 313 1.020 24.590 23.665 0.410 -99.200 -91.000 PHE 321 1.000 20.296 22.131 3.066 -99.200 -91.000 PHE 324 1.000 15.482 17.453 4.307 -99.200 -91.000 HIS 345 0.900 13.183 15.825 0.059 -99.200 -91.000 TRP 347 1.040 19.277 17.005 0.588 -99.200 -91.000 TRP6 347 1.020 19.873 17.250 2.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wbpA1 TYR 67 HA 0.01 0.01 0.11 -0.75 4.56 3.93 1wbpA1 TYR 67 HB2 0.06 -0.07 0.02 -0.04 3.06 3.02 1wbpA1 TYR 67 HB3 0.05 -0.07 0.09 -0.04 2.98 3.01 1wbpA1 TYR 67 HD2 0.03 0.01 0.01 -0.04 7.15 7.16 1wbpA1 TYR 67 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 1wbpA1 HIS 68 H 0.29 0.03 -0.08 -0.55 8.41 8.10 1wbpA1 HIS 68 HA 0.12 -0.00 0.33 -0.75 4.63 4.32 1wbpA1 HIS 68 HB2 0.07 -0.01 -0.43 -0.04 3.26 2.85 1wbpA1 HIS 68 HB3 0.06 0.01 0.04 -0.04 3.20 3.27 1wbpA1 HIS 68 HD2 0.10 -0.12 0.05 -0.04 6.97 6.96 1wbpA1 HIS 68 HE1 0.02 -0.04 0.02 -0.04 7.75 7.70 1wbpA1 LEU 69 H 0.18 0.09 0.07 -0.55 8.37 8.16 1wbpA1 LEU 69 HA 0.07 0.03 0.34 -0.75 4.35 4.04 1wbpA1 LEU 69 HB2 0.01 -0.08 0.11 -0.04 1.64 1.64 1wbpA1 LEU 69 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 1wbpA1 LEU 69 HG -0.02 0.04 -0.35 -0.04 1.64 1.27 1wbpA1 LEU 69 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1wbpA1 LEU 69 HD23 -0.50 -0.01 -0.15 -0.04 0.89 0.19 1wbpA1 VAL 70 H -0.01 0.04 -0.15 -0.55 8.24 7.57 1wbpA1 VAL 70 HA 0.04 0.16 0.79 -0.75 4.13 4.36 1wbpA1 VAL 70 HB -0.56 -0.02 -0.05 -0.04 2.12 1.45 1wbpA1 VAL 70 HG13 -1.45 0.00 -0.21 -0.04 0.97 -0.73 1wbpA1 VAL 70 HG23 -0.46 -0.01 -0.14 -0.04 0.95 0.30 1wbpA1 LYS 71 H -0.17 0.22 0.13 -0.55 8.42 8.05 1wbpA1 LYS 71 HA -0.26 0.09 0.58 -0.75 4.32 3.97 1wbpA1 LYS 71 HB2 -0.03 0.03 0.00 -0.04 1.87 1.83 1wbpA1 LYS 71 HB3 -0.07 0.11 -0.13 -0.04 1.79 1.67 1wbpA1 LYS 71 HG2 -0.04 -0.11 -0.08 -0.04 1.46 1.19 1wbpA1 LYS 71 HG3 -0.02 0.06 -0.16 -0.04 1.46 1.30 1wbpA1 LYS 71 HD2 0.03 -0.03 -0.09 -0.04 1.69 1.56 1wbpA1 LYS 71 HD3 0.05 0.09 -0.16 -0.04 1.68 1.61 1wbpA1 LYS 71 HE2 0.02 0.12 -0.06 -0.04 2.99 3.03 1wbpA1 LYS 71 HE3 0.00 -0.07 -0.05 -0.04 2.99 2.84 1wbpA1 ILE 72 H -0.01 0.13 0.06 -0.55 8.25 7.89 1wbpA1 ILE 72 HA -0.02 -0.02 0.21 -0.75 4.18 3.60 1wbpA1 ILE 72 HB 0.04 0.01 0.03 -0.04 1.89 1.93 1wbpA1 ILE 72 HG12 0.09 -0.04 0.08 -0.04 1.49 1.58 1wbpA1 ILE 72 HG13 0.10 0.09 0.03 -0.04 1.21 1.38 1wbpA1 ILE 72 HG23 0.04 0.03 -0.04 -0.04 0.93 0.92 1wbpA1 ILE 72 HD13 0.26 -0.02 -0.26 -0.04 0.88 0.82 1wbpA1 GLY 73 H -0.08 0.52 0.24 -0.55 8.43 8.57 1wbpA1 GLY 73 HA2 0.21 0.03 0.38 -0.51 4.01 4.12 1wbpA1 GLY 73 HA3 0.10 0.09 0.60 -0.51 4.01 4.28 1wbpA1 ASP 74 H 0.01 0.17 -0.06 -0.55 8.40 7.96 1wbpA1 ASP 74 HA -0.04 0.14 0.53 -0.75 4.63 4.50 1wbpA1 ASP 74 HB2 0.08 0.03 0.14 -0.04 2.71 2.92 1wbpA1 ASP 74 HB3 -0.29 -0.07 0.11 -0.04 2.70 2.42 1wbpA1 LEU 75 H -0.39 0.29 0.18 -0.55 8.37 7.91 1wbpA1 LEU 75 HA 0.10 0.27 0.57 -0.75 4.35 4.54 1wbpA1 LEU 75 HB2 -0.01 0.13 -0.18 -0.04 1.64 1.54 1wbpA1 LEU 75 HB3 -0.13 -0.00 -0.01 -0.04 1.64 1.46 1wbpA1 LEU 75 HG -0.02 -0.12 -0.26 -0.04 1.64 1.20 1wbpA1 LEU 75 HD13 -0.06 0.04 -0.23 -0.04 0.93 0.64 1wbpA1 LEU 75 HD23 -0.13 -0.03 -0.38 -0.04 0.89 0.31 1wbpA1 PHE 76 H 0.21 0.36 0.17 -0.55 8.34 8.53 1wbpA1 PHE 76 HA -0.04 0.20 0.93 -0.75 4.62 4.96 1wbpA1 PHE 76 HB2 0.21 0.02 -0.02 -0.04 3.15 3.31 1wbpA1 PHE 76 HB3 0.15 0.03 -0.04 -0.04 3.06 3.15 1wbpA1 PHE 76 HD2 0.05 0.03 -0.12 -0.04 7.28 7.20 1wbpA1 PHE 76 HE2 -0.13 -0.00 -0.09 -0.04 7.38 7.12 1wbpA1 PHE 76 HZ -0.16 0.11 -0.02 -0.04 7.32 7.21 1wbpA1 ASN 77 H -0.09 0.25 0.15 -0.55 8.53 8.28 1wbpA1 ASN 77 HA -0.30 0.10 0.33 -0.75 4.76 4.14 1wbpA1 ASN 77 HB2 -1.98 -0.01 -0.13 -0.04 2.88 0.72 1wbpA1 ASN 77 HB3 -0.57 0.05 0.01 -0.04 2.79 2.24 1wbpA1 ASN 77 HD21 -0.09 0.06 0.03 -0.04 7.03 6.98 1wbpA1 ASN 77 HD22 -0.22 -0.04 0.02 -0.04 7.74 7.45 1wbpA1 GLY 78 H -0.15 0.04 -0.46 -0.55 8.43 7.32 1wbpA1 GLY 78 HA2 -0.12 0.02 0.15 -0.51 4.01 3.55 1wbpA1 GLY 78 HA3 -0.14 0.08 0.26 -0.51 4.01 3.70 1wbpA1 ARG 79 H -0.25 0.22 -0.29 -0.55 8.46 7.60 1wbpA1 ARG 79 HA -0.16 0.11 0.51 -0.75 4.34 4.04 1wbpA1 ARG 79 HB2 -0.36 -0.31 0.15 -0.04 1.90 1.34 1wbpA1 ARG 79 HB3 -0.30 0.20 -0.12 -0.04 1.80 1.54 1wbpA1 ARG 79 HG2 -0.89 0.18 -0.10 -0.04 1.67 0.82 1wbpA1 ARG 79 HG3 -2.04 -0.06 -0.26 -0.04 1.67 -0.73 1wbpA1 ARG 79 HD2 -0.32 0.08 -0.05 -0.04 3.22 2.89 1wbpA1 ARG 79 HD3 -0.47 0.02 -0.07 -0.04 3.22 2.66 1wbpA1 TYR 80 H -0.13 0.41 0.16 -0.55 8.29 8.18 1wbpA1 TYR 80 HA 0.10 0.41 0.97 -0.75 4.56 5.28 1wbpA1 TYR 80 HB2 0.20 -0.06 0.09 -0.04 3.06 3.24 1wbpA1 TYR 80 HB3 0.16 -0.00 -0.18 -0.04 2.98 2.92 1wbpA1 TYR 80 HD2 0.03 0.03 -0.26 -0.04 7.15 6.91 1wbpA1 TYR 80 HE2 0.03 0.02 -0.17 -0.04 6.85 6.69 1wbpA1 HIS 81 H 0.36 0.64 0.24 -0.55 8.41 9.11 1wbpA1 HIS 81 HA 0.13 0.37 0.75 -0.75 4.63 5.13 1wbpA1 HIS 81 HB2 0.13 -0.02 0.04 -0.04 3.26 3.37 1wbpA1 HIS 81 HB3 0.26 -0.05 0.23 -0.04 3.20 3.60 1wbpA1 HIS 81 HD2 0.06 -0.06 -0.02 -0.04 6.97 6.90 1wbpA1 HIS 81 HE1 0.02 0.01 0.05 -0.04 7.75 7.79 1wbpA1 VAL 82 H 0.14 0.27 0.06 -0.55 8.24 8.16 1wbpA1 VAL 82 HA 0.13 -0.04 0.29 -0.75 4.13 3.75 1wbpA1 VAL 82 HB 0.01 -0.02 -0.19 -0.04 2.12 1.88 1wbpA1 VAL 82 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1wbpA1 VAL 82 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.83 1wbpA1 ILE 83 H 0.17 0.60 0.47 -0.55 8.25 8.94 1wbpA1 ILE 83 HA 0.00 0.14 0.96 -0.75 4.18 4.52 1wbpA1 ILE 83 HB 0.17 0.08 0.18 -0.04 1.89 2.28 1wbpA1 ILE 83 HG12 0.27 -0.07 0.15 -0.04 1.49 1.80 1wbpA1 ILE 83 HG13 0.53 -0.06 -0.11 -0.04 1.21 1.53 1wbpA1 ILE 83 HG23 0.11 -0.02 0.01 -0.04 0.93 0.98 1wbpA1 ILE 83 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 1wbpA1 ARG 84 H 0.23 0.35 0.37 -0.55 8.46 8.86 1wbpA1 ARG 84 HA 0.23 0.08 0.46 -0.75 4.34 4.35 1wbpA1 ARG 84 HB2 0.06 0.02 0.16 -0.04 1.90 2.10 1wbpA1 ARG 84 HB3 0.07 0.18 -0.08 -0.04 1.80 1.93 1wbpA1 ARG 84 HG2 0.06 -0.11 -0.08 -0.04 1.67 1.50 1wbpA1 ARG 84 HG3 0.04 0.04 -0.36 -0.04 1.67 1.35 1wbpA1 ARG 84 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.10 1wbpA1 ARG 84 HD3 -0.04 -0.03 -0.15 -0.04 3.22 2.96 1wbpA1 LYS 85 H 0.02 0.20 0.17 -0.55 8.42 8.26 1wbpA1 LYS 85 HA -0.58 0.13 0.83 -0.75 4.32 3.95 1wbpA1 LYS 85 HB2 -0.71 -0.01 0.08 -0.04 1.87 1.20 1wbpA1 LYS 85 HB3 -0.27 0.03 0.11 -0.04 1.79 1.63 1wbpA1 LYS 85 HG2 -0.26 -0.18 -0.03 -0.04 1.46 0.95 1wbpA1 LYS 85 HG3 -1.22 0.15 0.12 -0.04 1.46 0.46 1wbpA1 LYS 85 HD2 -0.66 -0.01 -0.05 -0.04 1.69 0.93 1wbpA1 LYS 85 HD3 -1.10 0.01 -0.04 -0.04 1.68 0.51 1wbpA1 LYS 85 HE2 -0.42 -0.00 0.01 -0.04 2.99 2.54 1wbpA1 LYS 85 HE3 -0.83 -0.01 -0.04 -0.04 2.99 2.06 1wbpA1 LEU 86 H -0.25 0.77 0.34 -0.55 8.37 8.68 1wbpA1 LEU 86 HA -0.03 0.24 0.89 -0.75 4.35 4.69 1wbpA1 LEU 86 HB2 -0.06 -0.04 -0.15 -0.04 1.64 1.35 1wbpA1 LEU 86 HB3 -0.05 0.02 0.06 -0.04 1.64 1.63 1wbpA1 LEU 86 HG 0.01 -0.09 -0.30 -0.04 1.64 1.22 1wbpA1 LEU 86 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.75 1wbpA1 LEU 86 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.74 1wbpA1 GLY 87 H 0.01 0.11 0.04 -0.55 8.43 8.05 1wbpA1 GLY 87 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1wbpA1 GLY 87 HA3 -0.13 0.21 0.76 -0.51 4.01 4.34 1wbpA1 TRP 88 H -0.56 0.27 0.16 -0.55 7.97 7.30 1wbpA1 TRP 88 HA -0.15 0.01 0.94 -0.75 4.62 4.66 1wbpA1 TRP 88 HB2 -0.11 0.20 0.11 -0.04 3.23 3.39 1wbpA1 TRP 88 HB3 -0.19 -0.01 -0.06 -0.04 3.23 2.93 1wbpA1 TRP 88 HD1 -0.09 0.07 -0.08 -0.04 7.22 7.08 1wbpA1 TRP 88 HE1 -0.07 0.01 -0.01 -0.04 10.20 10.09 1wbpA1 TRP 88 HE3 -0.21 -0.24 -0.22 -0.04 7.59 6.88 1wbpA1 TRP 88 HZ2 -0.05 0.03 -0.01 -0.04 7.44 7.36 1wbpA1 TRP 88 HZ3 -0.13 0.05 -0.08 -0.04 7.13 6.93 1wbpA1 TRP 88 HH2 -0.06 0.05 -0.02 -0.04 7.19 7.11 1wbpA1 GLY 89 H 0.03 0.28 0.08 -0.55 8.43 8.28 1wbpA1 GLY 89 HA2 -0.17 0.23 0.82 -0.51 4.01 4.38 1wbpA1 GLY 89 HA3 -0.11 -0.12 0.37 -0.51 4.01 3.63 1wbpA1 HIS 90 H -0.57 0.15 0.16 -0.55 8.41 7.60 1wbpA1 HIS 90 HA -0.19 0.22 0.63 -0.75 4.63 4.54 1wbpA1 HIS 90 HB2 -0.40 0.01 0.10 -0.04 3.26 2.94 1wbpA1 HIS 90 HB3 -1.07 -0.02 0.04 -0.04 3.20 2.11 1wbpA1 HIS 90 HD2 -0.06 -0.00 0.02 -0.04 6.97 6.89 1wbpA1 HIS 90 HE1 0.06 0.00 0.04 -0.04 7.75 7.81 1wbpA1 PHE 91 H -0.35 -0.19 -0.26 -0.55 8.34 6.98 1wbpA1 PHE 91 HA -0.67 0.22 0.93 -0.75 4.62 4.34 1wbpA1 PHE 91 HB2 -0.22 -0.03 0.01 -0.04 3.15 2.87 1wbpA1 PHE 91 HB3 -0.65 0.03 0.03 -0.04 3.06 2.43 1wbpA1 PHE 91 HD2 -0.31 0.05 -0.09 -0.04 7.28 6.90 1wbpA1 PHE 91 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.32 1wbpA1 PHE 91 HZ 0.02 0.05 -0.04 -0.04 7.32 7.31 1wbpA1 SER 92 H 0.01 -0.12 0.04 -0.55 8.46 7.85 1wbpA1 SER 92 HA 0.04 0.27 0.92 -0.75 4.49 4.96 1wbpA1 SER 92 HB2 0.05 -0.05 -0.06 -0.04 3.95 3.85 1wbpA1 SER 92 HB3 0.04 0.04 -0.15 -0.04 3.93 3.82 1wbpA1 THR 93 H 0.07 0.30 0.10 -0.55 8.28 8.19 1wbpA1 THR 93 HA 0.02 0.06 0.74 -0.75 4.39 4.46 1wbpA1 THR 93 HB 0.20 0.02 0.07 -0.04 4.32 4.57 1wbpA1 THR 93 HG23 -0.36 0.01 -0.06 -0.04 1.22 0.77 1wbpA1 VAL 94 H -0.17 0.61 0.30 -0.55 8.24 8.43 1wbpA1 VAL 94 HA 0.02 0.36 1.18 -0.75 4.13 4.94 1wbpA1 VAL 94 HB -0.07 0.02 -0.05 -0.04 2.12 1.98 1wbpA1 VAL 94 HG13 0.04 0.01 -0.29 -0.04 0.97 0.69 1wbpA1 VAL 94 HG23 0.01 -0.03 -0.24 -0.04 0.95 0.65 1wbpA1 TRP 95 H 0.22 0.53 0.29 -0.55 7.97 8.46 1wbpA1 TRP 95 HA 0.03 0.17 1.20 -0.75 4.62 5.27 1wbpA1 TRP 95 HB2 -0.00 -0.03 -0.00 -0.04 3.23 3.15 1wbpA1 TRP 95 HB3 0.02 0.01 -0.10 -0.04 3.23 3.12 1wbpA1 TRP 95 HD1 -0.06 0.19 -0.10 -0.04 7.22 7.22 1wbpA1 TRP 95 HE1 -0.05 0.01 -0.17 -0.04 10.20 9.96 1wbpA1 TRP 95 HE3 -0.00 0.01 -0.47 -0.04 7.59 7.09 1wbpA1 TRP 95 HZ2 -0.10 0.01 -0.12 -0.04 7.44 7.19 1wbpA1 TRP 95 HZ3 -0.06 -0.02 -0.19 -0.04 7.13 6.82 1wbpA1 TRP 95 HH2 -0.18 0.08 -0.10 -0.04 7.19 6.94 1wbpA1 LEU 96 H 0.23 1.01 0.37 -0.55 8.37 9.43 1wbpA1 LEU 96 HA 0.15 0.28 0.89 -0.75 4.35 4.92 1wbpA1 LEU 96 HB2 0.04 0.03 0.02 -0.04 1.64 1.68 1wbpA1 LEU 96 HB3 0.10 -0.05 0.20 -0.04 1.64 1.85 1wbpA1 LEU 96 HG 0.15 -0.05 -0.21 -0.04 1.64 1.49 1wbpA1 LEU 96 HD13 -0.04 0.06 -0.02 -0.04 0.93 0.89 1wbpA1 LEU 96 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.66 1wbpA1 SER 97 H 0.23 0.53 0.22 -0.55 8.46 8.89 1wbpA1 SER 97 HA 0.27 0.18 0.96 -0.75 4.49 5.14 1wbpA1 SER 97 HB2 0.28 0.02 -0.60 -0.04 3.95 3.61 1wbpA1 SER 97 HB3 0.21 -0.10 -0.41 -0.04 3.93 3.59 1wbpA1 TRP 98 H 0.40 0.65 0.19 -0.55 7.97 8.66 1wbpA1 TRP 98 HA -0.07 0.12 0.79 -0.75 4.62 4.70 1wbpA1 TRP 98 HB2 -0.17 0.00 -0.01 -0.04 3.23 3.01 1wbpA1 TRP 98 HB3 0.08 0.03 0.13 -0.04 3.23 3.44 1wbpA1 TRP 98 HD1 0.00 -0.09 -0.31 -0.04 7.22 6.78 1wbpA1 TRP 98 HE1 -0.07 0.02 -0.17 -0.04 10.20 9.93 1wbpA1 TRP 98 HE3 -2.18 -0.06 -0.20 -0.04 7.59 5.11 1wbpA1 TRP 98 HZ2 -0.09 0.03 -0.07 -0.04 7.44 7.27 1wbpA1 TRP 98 HZ3 -0.49 -0.06 -0.14 -0.04 7.13 6.40 1wbpA1 TRP 98 HH2 -0.11 0.14 -0.13 -0.04 7.19 7.05 1wbpA1 ASP 99 H -0.92 0.80 0.24 -0.55 8.40 7.98 1wbpA1 ASP 99 HA -0.05 0.17 0.72 -0.75 4.63 4.72 1wbpA1 ASP 99 HB2 0.07 0.00 -0.08 -0.04 2.71 2.66 1wbpA1 ASP 99 HB3 -0.41 0.09 0.09 -0.04 2.70 2.42 1wbpA1 ILE 100 H -0.06 0.73 0.29 -0.55 8.25 8.66 1wbpA1 ILE 100 HA 0.41 0.06 0.33 -0.75 4.18 4.22 1wbpA1 ILE 100 HB -0.01 -0.02 0.16 -0.04 1.89 1.98 1wbpA1 ILE 100 HG12 0.31 -0.02 0.00 -0.04 1.49 1.74 1wbpA1 ILE 100 HG13 0.22 0.19 0.14 -0.04 1.21 1.72 1wbpA1 ILE 100 HG23 0.09 0.00 -0.01 -0.04 0.93 0.97 1wbpA1 ILE 100 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 1wbpA1 GLN 101 H -0.15 0.04 -0.13 -0.55 8.47 7.69 1wbpA1 GLN 101 HA -0.05 0.13 0.48 -0.75 4.36 4.17 1wbpA1 GLN 101 HB2 -0.13 0.03 0.10 -0.04 2.15 2.12 1wbpA1 GLN 101 HB3 -0.12 -0.13 0.11 -0.04 2.02 1.84 1wbpA1 GLN 101 HG2 -0.05 0.02 -0.16 -0.04 2.40 2.17 1wbpA1 GLN 101 HG3 -0.05 0.02 0.01 -0.04 2.39 2.33 1wbpA1 GLN 101 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.89 1wbpA1 GLN 101 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1wbpA1 GLY 102 H -0.13 0.04 -0.10 -0.55 8.43 7.69 1wbpA1 GLY 102 HA2 -0.07 0.15 0.46 -0.51 4.01 4.05 1wbpA1 GLY 102 HA3 -0.10 -0.02 0.30 -0.51 4.01 3.68 1wbpA1 LYS 103 H -0.13 0.23 -1.16 -0.55 8.42 6.81 1wbpA1 LYS 103 HA -0.28 0.10 0.24 -0.75 4.32 3.63 1wbpA1 LYS 103 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 1wbpA1 LYS 103 HB3 0.39 -0.07 0.13 -0.04 1.79 2.20 1wbpA1 LYS 103 HG2 0.11 0.23 0.07 -0.04 1.46 1.83 1wbpA1 LYS 103 HG3 0.03 0.02 -0.05 -0.04 1.46 1.42 1wbpA1 LYS 103 HD2 0.10 -0.05 0.02 -0.04 1.69 1.71 1wbpA1 LYS 103 HD3 0.15 -0.04 0.04 -0.04 1.68 1.79 1wbpA1 LYS 103 HE2 0.06 0.07 0.07 -0.04 2.99 3.14 1wbpA1 LYS 103 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1wbpA1 LYS 104 H -0.95 0.16 -0.23 -0.55 8.42 6.85 1wbpA1 LYS 104 HA -0.50 0.11 0.82 -0.75 4.32 4.00 1wbpA1 LYS 104 HB2 -0.09 -0.09 0.16 -0.04 1.87 1.80 1wbpA1 LYS 104 HB3 -0.16 0.18 -0.06 -0.04 1.79 1.70 1wbpA1 LYS 104 HG2 -0.28 -0.15 -0.15 -0.04 1.46 0.85 1wbpA1 LYS 104 HG3 -0.12 0.07 -0.32 -0.04 1.46 1.05 1wbpA1 LYS 104 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.57 1wbpA1 LYS 104 HD3 -0.08 0.16 0.01 -0.04 1.68 1.72 1wbpA1 LYS 104 HE2 -0.05 -0.11 -0.06 -0.04 2.99 2.72 1wbpA1 LYS 104 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 1wbpA1 PHE 105 H 0.10 0.13 0.18 -0.55 8.34 8.19 1wbpA1 PHE 105 HA -0.02 0.13 0.85 -0.75 4.62 4.82 1wbpA1 PHE 105 HB2 0.09 -0.05 0.11 -0.04 3.15 3.26 1wbpA1 PHE 105 HB3 0.10 0.06 -0.03 -0.04 3.06 3.15 1wbpA1 PHE 105 HD2 0.26 0.03 -0.12 -0.04 7.28 7.41 1wbpA1 PHE 105 HE2 0.25 0.01 -0.09 -0.04 7.38 7.51 1wbpA1 PHE 105 HZ 0.12 0.03 -0.07 -0.04 7.32 7.36 1wbpA1 VAL 106 H 0.23 0.64 0.37 -0.55 8.24 8.94 1wbpA1 VAL 106 HA 0.09 0.14 0.80 -0.75 4.13 4.41 1wbpA1 VAL 106 HB -0.02 0.07 0.00 -0.04 2.12 2.13 1wbpA1 VAL 106 HG13 -0.00 0.00 -0.41 -0.04 0.97 0.51 1wbpA1 VAL 106 HG23 -0.06 -0.01 -0.27 -0.04 0.95 0.57 1wbpA1 ALA 107 H 0.07 0.93 0.28 -0.55 8.40 9.13 1wbpA1 ALA 107 HA 0.10 0.24 0.92 -0.75 4.34 4.85 1wbpA1 ALA 107 HB3 0.10 -0.01 0.01 -0.04 1.41 1.47 1wbpA1 MET 108 H 0.13 0.79 0.30 -0.55 8.47 9.15 1wbpA1 MET 108 HA -0.06 0.26 1.04 -0.75 4.52 5.00 1wbpA1 MET 108 HB2 -0.07 -0.01 -0.14 -0.04 2.15 1.89 1wbpA1 MET 108 HB3 0.13 -0.05 0.08 -0.04 2.03 2.16 1wbpA1 MET 108 HG2 -0.01 -0.01 -0.41 -0.04 2.63 2.15 1wbpA1 MET 108 HG3 -0.12 0.05 -0.24 -0.04 2.56 2.21 1wbpA1 MET 108 HE3 -0.18 -0.01 -0.17 -0.04 2.10 1.70 1wbpA1 LYS 109 H -0.01 0.79 0.36 -0.55 8.42 9.01 1wbpA1 LYS 109 HA 0.09 0.11 0.68 -0.75 4.32 4.43 1wbpA1 LYS 109 HB2 0.20 0.03 0.05 -0.04 1.87 2.10 1wbpA1 LYS 109 HB3 0.07 -0.03 0.25 -0.04 1.79 2.05 1wbpA1 LYS 109 HG2 0.06 -0.03 -0.20 -0.04 1.46 1.25 1wbpA1 LYS 109 HG3 0.08 -0.05 -0.11 -0.04 1.46 1.33 1wbpA1 LYS 109 HD2 0.21 0.03 -0.07 -0.04 1.69 1.82 1wbpA1 LYS 109 HD3 0.21 0.02 -0.06 -0.04 1.68 1.82 1wbpA1 LYS 109 HE2 0.05 -0.01 -0.10 -0.04 2.99 2.89 1wbpA1 LYS 109 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.86 1wbpA1 VAL 110 H 0.13 0.85 0.39 -0.55 8.24 9.06 1wbpA1 VAL 110 HA -0.02 0.24 1.00 -0.75 4.13 4.60 1wbpA1 VAL 110 HB 0.25 -0.02 0.17 -0.04 2.12 2.48 1wbpA1 VAL 110 HG13 0.09 0.00 -0.20 -0.04 0.97 0.82 1wbpA1 VAL 110 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.67 1wbpA1 VAL 111 H 0.01 0.55 0.17 -0.55 8.24 8.41 1wbpA1 VAL 111 HA 0.02 -0.09 0.47 -0.75 4.13 3.78 1wbpA1 VAL 111 HB 0.01 -0.07 0.12 -0.04 2.12 2.14 1wbpA1 VAL 111 HG13 0.00 0.11 -0.16 -0.04 0.97 0.88 1wbpA1 VAL 111 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 1wbpA1 LYS 112 H -0.01 0.75 0.43 -0.55 8.42 9.03 1wbpA1 LYS 112 HA -0.06 0.01 0.43 -0.75 4.32 3.96 1wbpA1 LYS 112 HB2 0.14 -0.01 0.18 -0.04 1.87 2.14 1wbpA1 LYS 112 HB3 0.11 -0.14 0.09 -0.04 1.79 1.81 1wbpA1 LYS 112 HG2 0.09 -0.03 -0.05 -0.04 1.46 1.43 1wbpA1 LYS 112 HG3 0.04 0.20 -0.19 -0.04 1.46 1.46 1wbpA1 LYS 112 HD2 0.15 0.04 -0.03 -0.04 1.69 1.81 1wbpA1 LYS 112 HD3 0.15 -0.07 -0.03 -0.04 1.68 1.69 1wbpA1 LYS 112 HE2 0.05 -0.12 -0.62 -0.04 2.99 2.27 1wbpA1 LYS 112 HE3 0.18 0.01 -0.13 -0.04 2.99 3.01 1wbpA1 SER 113 H -0.49 0.07 0.14 -0.55 8.46 7.63 1wbpA1 SER 113 HA -0.26 0.24 0.33 -0.75 4.49 4.05 1wbpA1 SER 113 HB2 -0.06 -0.06 -0.07 -0.04 3.95 3.72 1wbpA1 SER 113 HB3 -0.62 0.03 -0.07 -0.04 3.93 3.23 1wbpA1 ALA 114 H 0.06 0.01 -0.27 -0.55 8.40 7.66 1wbpA1 ALA 114 HA -0.02 0.01 0.33 -0.75 4.34 3.91 1wbpA1 ALA 114 HB3 -0.13 0.00 0.05 -0.04 1.41 1.30 1wbpA1 GLU 115 H -0.04 0.10 0.18 -0.55 8.60 8.30 1wbpA1 GLU 115 HA 0.00 0.18 0.46 -0.75 4.29 4.18 1wbpA1 GLU 115 HB2 -0.00 0.06 0.17 -0.04 2.09 2.27 1wbpA1 GLU 115 HB3 -0.02 -0.11 0.21 -0.04 1.99 2.03 1wbpA1 GLU 115 HG2 0.03 -0.00 -0.23 -0.04 2.34 2.10 1wbpA1 GLU 115 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 1wbpA1 HIS 116 H -0.01 0.09 0.02 -0.55 8.41 7.97 1wbpA1 HIS 116 HA -0.04 0.11 0.42 -0.75 4.63 4.37 1wbpA1 HIS 116 HB2 -0.11 0.05 0.12 -0.04 3.26 3.28 1wbpA1 HIS 116 HB3 -0.27 -0.06 0.11 -0.04 3.20 2.94 1wbpA1 HIS 116 HD2 -0.02 0.02 0.03 -0.04 6.97 6.96 1wbpA1 HIS 116 HE1 -0.04 0.04 -0.06 -0.04 7.75 7.64 1wbpA1 TYR 117 H -0.19 0.07 -0.20 -0.55 8.29 7.41 1wbpA1 TYR 117 HA -0.22 0.01 0.31 -0.75 4.56 3.90 1wbpA1 TYR 117 HB2 -0.02 0.22 -0.02 -0.04 3.06 3.20 1wbpA1 TYR 117 HB3 -0.02 0.01 -0.03 -0.04 2.98 2.91 1wbpA1 TYR 117 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 1wbpA1 TYR 117 HE2 0.08 0.02 0.03 -0.04 6.85 6.94 1wbpA1 THR 118 H 0.06 0.48 -0.34 -0.55 8.28 7.93 1wbpA1 THR 118 HA 0.02 -0.03 0.43 -0.75 4.39 4.05 1wbpA1 THR 118 HB 0.02 0.14 0.14 -0.04 4.32 4.57 1wbpA1 THR 118 HG23 0.03 -0.05 -0.04 -0.04 1.22 1.12 1wbpA1 GLU 119 H -0.05 0.40 -0.14 -0.55 8.60 8.27 1wbpA1 GLU 119 HA 0.00 0.03 0.49 -0.75 4.29 4.06 1wbpA1 GLU 119 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 1wbpA1 GLU 119 HB3 -0.06 0.03 0.18 -0.04 1.99 2.10 1wbpA1 GLU 119 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 1wbpA1 GLU 119 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 1wbpA1 THR 120 H -0.23 0.56 0.01 -0.55 8.28 8.07 1wbpA1 THR 120 HA -0.11 0.08 0.55 -0.75 4.39 4.15 1wbpA1 THR 120 HB -0.19 0.04 0.08 -0.04 4.32 4.20 1wbpA1 THR 120 HG23 -0.31 0.01 0.00 -0.04 1.22 0.88 1wbpA1 ALA 121 H -0.07 0.40 -0.36 -0.55 8.40 7.83 1wbpA1 ALA 121 HA -0.05 -0.00 0.47 -0.75 4.34 4.01 1wbpA1 ALA 121 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1wbpA1 LEU 122 H -0.01 0.39 -0.29 -0.55 8.37 7.91 1wbpA1 LEU 122 HA 0.02 0.03 0.38 -0.75 4.35 4.02 1wbpA1 LEU 122 HB2 0.03 0.17 0.16 -0.04 1.64 1.96 1wbpA1 LEU 122 HB3 0.05 -0.05 0.03 -0.04 1.64 1.62 1wbpA1 LEU 122 HG 0.01 0.46 0.25 -0.04 1.64 2.32 1wbpA1 LEU 122 HD13 0.03 -0.02 0.05 -0.04 0.93 0.96 1wbpA1 LEU 122 HD23 0.03 -0.04 -0.01 -0.04 0.89 0.83 1wbpA1 ASP 123 H -0.00 0.28 -0.18 -0.55 8.40 7.95 1wbpA1 ASP 123 HA 0.13 0.01 0.41 -0.75 4.63 4.43 1wbpA1 ASP 123 HB2 -0.16 0.20 0.14 -0.04 2.71 2.84 1wbpA1 ASP 123 HB3 -0.20 0.03 0.05 -0.04 2.70 2.55 1wbpA1 GLU 124 H -0.05 0.38 -0.36 -0.55 8.60 8.02 1wbpA1 GLU 124 HA -0.08 0.11 0.33 -0.75 4.29 3.89 1wbpA1 GLU 124 HB2 -0.07 0.06 0.09 -0.04 2.09 2.13 1wbpA1 GLU 124 HB3 -0.01 0.20 0.07 -0.04 1.99 2.21 1wbpA1 GLU 124 HG2 0.07 0.00 -0.14 -0.04 2.34 2.23 1wbpA1 GLU 124 HG3 -0.03 -0.04 -0.13 -0.04 2.34 2.10 1wbpA1 ILE 125 H 0.03 0.40 -0.52 -0.55 8.25 7.62 1wbpA1 ILE 125 HA 0.06 0.02 0.54 -0.75 4.18 4.05 1wbpA1 ILE 125 HB 0.05 0.15 0.09 -0.04 1.89 2.14 1wbpA1 ILE 125 HG12 0.00 -0.07 -0.08 -0.04 1.49 1.30 1wbpA1 ILE 125 HG13 0.01 0.33 0.05 -0.04 1.21 1.56 1wbpA1 ILE 125 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.84 1wbpA1 ILE 125 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.74 1wbpA1 ARG 126 H 0.12 0.44 -0.02 -0.55 8.46 8.45 1wbpA1 ARG 126 HA 0.19 0.01 0.41 -0.75 4.34 4.20 1wbpA1 ARG 126 HB2 0.37 0.15 0.21 -0.04 1.90 2.60 1wbpA1 ARG 126 HB3 0.46 -0.03 0.03 -0.04 1.80 2.22 1wbpA1 ARG 126 HG2 0.15 -0.03 0.03 -0.04 1.67 1.77 1wbpA1 ARG 126 HG3 0.16 0.11 0.01 -0.04 1.67 1.91 1wbpA1 ARG 126 HD2 0.33 0.00 0.04 -0.04 3.22 3.55 1wbpA1 ARG 126 HD3 0.23 -0.00 0.01 -0.04 3.22 3.41 1wbpA1 LEU 127 H 0.14 0.54 -0.16 -0.55 8.37 8.35 1wbpA1 LEU 127 HA -0.11 0.03 0.33 -0.75 4.35 3.85 1wbpA1 LEU 127 HB2 -0.10 0.08 0.09 -0.04 1.64 1.67 1wbpA1 LEU 127 HB3 -0.25 -0.06 -0.08 -0.04 1.64 1.21 1wbpA1 LEU 127 HG -0.09 0.02 -0.01 -0.04 1.64 1.51 1wbpA1 LEU 127 HD13 -0.28 -0.00 -0.22 -0.04 0.93 0.38 1wbpA1 LEU 127 HD23 -1.45 -0.03 -0.19 -0.04 0.89 -0.83 1wbpA1 LEU 128 H 0.05 0.64 -0.03 -0.55 8.37 8.48 1wbpA1 LEU 128 HA 0.09 0.01 0.33 -0.75 4.35 4.02 1wbpA1 LEU 128 HB2 0.10 0.04 0.15 -0.04 1.64 1.89 1wbpA1 LEU 128 HB3 0.14 -0.08 0.03 -0.04 1.64 1.69 1wbpA1 LEU 128 HG 0.07 0.15 0.13 -0.04 1.64 1.94 1wbpA1 LEU 128 HD13 0.29 -0.05 -0.11 -0.04 0.93 1.02 1wbpA1 LEU 128 HD23 0.12 -0.03 -0.01 -0.04 0.89 0.92 1wbpA1 LYS 129 H 0.13 0.54 -0.55 -0.55 8.42 7.99 1wbpA1 LYS 129 HA 0.10 0.03 0.51 -0.75 4.32 4.21 1wbpA1 LYS 129 HB2 0.14 0.24 0.19 -0.04 1.87 2.40 1wbpA1 LYS 129 HB3 0.11 -0.08 0.02 -0.04 1.79 1.79 1wbpA1 LYS 129 HG2 0.07 -0.04 0.00 -0.04 1.46 1.45 1wbpA1 LYS 129 HG3 0.08 0.11 0.03 -0.04 1.46 1.63 1wbpA1 LYS 129 HD2 0.08 0.00 -0.06 -0.04 1.69 1.67 1wbpA1 LYS 129 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.66 1wbpA1 LYS 129 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.95 1wbpA1 LYS 129 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 1wbpA1 SER 130 H 0.24 0.52 0.01 -0.55 8.46 8.68 1wbpA1 SER 130 HA 0.21 -0.03 0.48 -0.75 4.49 4.39 1wbpA1 SER 130 HB2 0.70 0.04 0.18 -0.04 3.95 4.82 1wbpA1 SER 130 HB3 0.29 0.07 0.19 -0.04 3.93 4.44 1wbpA1 VAL 131 H 0.15 0.60 -0.11 -0.55 8.24 8.34 1wbpA1 VAL 131 HA 0.28 -0.02 0.24 -0.75 4.13 3.89 1wbpA1 VAL 131 HB 0.14 0.16 0.06 -0.04 2.12 2.44 1wbpA1 VAL 131 HG13 0.21 -0.01 -0.12 -0.04 0.97 1.02 1wbpA1 VAL 131 HG23 0.09 0.02 -0.11 -0.04 0.95 0.90 1wbpA1 ARG 132 H 0.15 0.19 -0.70 -0.55 8.46 7.54 1wbpA1 ARG 132 HA 0.10 0.06 0.59 -0.75 4.34 4.35 1wbpA1 ARG 132 HB2 0.09 -0.02 0.15 -0.04 1.90 2.08 1wbpA1 ARG 132 HB3 0.10 0.09 0.23 -0.04 1.80 2.17 1wbpA1 ARG 132 HG2 0.07 -0.02 -0.05 -0.04 1.67 1.63 1wbpA1 ARG 132 HG3 0.06 -0.03 0.05 -0.04 1.67 1.71 1wbpA1 ARG 132 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.20 1wbpA1 ARG 132 HD3 0.05 -0.06 -0.00 -0.04 3.22 3.17 1wbpA1 ASN 133 H 0.14 0.53 0.10 -0.55 8.53 8.74 1wbpA1 ASN 133 HA 0.09 0.12 0.82 -0.75 4.76 5.04 1wbpA1 ASN 133 HB2 0.10 0.02 0.14 -0.04 2.88 3.10 1wbpA1 ASN 133 HB3 0.07 -0.07 0.03 -0.04 2.79 2.79 1wbpA1 ASN 133 HD21 0.07 -0.09 0.00 -0.04 7.03 6.98 1wbpA1 ASN 133 HD22 0.09 -0.00 -0.06 -0.04 7.74 7.73 1wbpA1 SER 134 H 0.15 0.74 0.19 -0.55 8.46 8.99 1wbpA1 SER 134 HA 0.08 -0.06 0.37 -0.75 4.49 4.13 1wbpA1 SER 134 HB2 0.10 -0.01 -0.10 -0.04 3.95 3.90 1wbpA1 SER 134 HB3 -0.03 0.15 -0.11 -0.04 3.93 3.90 1wbpA1 ASP 135 H 0.24 0.14 -0.75 -0.55 8.40 7.48 1wbpA1 ASP 135 HA 0.12 0.07 0.42 -0.75 4.63 4.48 1wbpA1 ASP 135 HB2 0.13 0.32 0.14 -0.04 2.71 3.26 1wbpA1 ASP 135 HB3 0.39 -0.08 0.08 -0.04 2.70 3.05 1wbpA1 PRO 136 HA 0.04 0.17 0.53 -0.51 4.44 4.67 1wbpA1 PRO 136 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 1wbpA1 PRO 136 HB3 0.05 0.13 0.18 -0.04 2.02 2.33 1wbpA1 PRO 136 HG2 0.05 -0.06 0.09 -0.04 2.03 2.07 1wbpA1 PRO 136 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 1wbpA1 PRO 136 HD2 0.08 0.06 0.23 -0.04 3.68 4.01 1wbpA1 PRO 136 HD3 0.08 0.35 0.22 -0.04 3.65 4.26 1wbpA1 ASN 137 H 0.06 0.07 -0.26 -0.55 8.53 7.85 1wbpA1 ASN 137 HA 0.03 0.14 0.47 -0.75 4.76 4.64 1wbpA1 ASN 137 HB2 0.05 -0.00 0.01 -0.04 2.88 2.90 1wbpA1 ASN 137 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1wbpA1 ASN 137 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 1wbpA1 ASN 137 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 1wbpA1 ASP 138 H 0.08 0.35 -0.36 -0.55 8.40 7.92 1wbpA1 ASP 138 HA 0.06 0.14 0.70 -0.75 4.63 4.78 1wbpA1 ASP 138 HB2 0.21 0.03 0.10 -0.04 2.71 3.00 1wbpA1 ASP 138 HB3 0.19 0.07 0.16 -0.04 2.70 3.08 1wbpA1 PRO 139 HA -0.03 0.15 0.51 -0.51 4.44 4.55 1wbpA1 PRO 139 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1wbpA1 PRO 139 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1wbpA1 PRO 139 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1wbpA1 PRO 139 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1wbpA1 PRO 139 HD2 0.04 0.02 0.31 -0.04 3.68 4.01 1wbpA1 PRO 139 HD3 0.02 0.35 0.28 -0.04 3.65 4.25 1wbpA1 ASN 140 H 0.01 0.09 -0.23 -0.55 8.53 7.86 1wbpA1 ASN 140 HA -0.01 0.10 0.37 -0.75 4.76 4.46 1wbpA1 ASN 140 HB2 0.14 -0.06 0.05 -0.04 2.88 2.97 1wbpA1 ASN 140 HB3 0.11 0.26 0.03 -0.04 2.79 3.16 1wbpA1 ASN 140 HD21 0.07 0.01 0.03 -0.04 7.03 7.10 1wbpA1 ASN 140 HD22 0.13 -0.02 0.02 -0.04 7.74 7.83 1wbpA1 ARG 141 H -0.30 0.22 -0.45 -0.55 8.46 7.37 1wbpA1 ARG 141 HA -1.14 -0.01 0.29 -0.75 4.34 2.72 1wbpA1 ARG 141 HB2 -0.64 0.07 0.14 -0.04 1.90 1.44 1wbpA1 ARG 141 HB3 -0.27 0.05 0.06 -0.04 1.80 1.59 1wbpA1 ARG 141 HG2 -0.24 -0.07 -0.10 -0.04 1.67 1.22 1wbpA1 ARG 141 HG3 -0.74 0.02 0.06 -0.04 1.67 0.98 1wbpA1 ARG 141 HD2 -0.00 0.11 0.02 -0.04 3.22 3.31 1wbpA1 ARG 141 HD3 -0.06 0.11 -0.09 -0.04 3.22 3.14 1wbpA1 GLU 142 H -0.13 0.28 -0.47 -0.55 8.60 7.73 1wbpA1 GLU 142 HA -0.06 0.08 0.41 -0.75 4.29 3.96 1wbpA1 GLU 142 HB2 -0.04 0.11 0.03 -0.04 2.09 2.15 1wbpA1 GLU 142 HB3 -0.03 -0.06 0.14 -0.04 1.99 2.00 1wbpA1 GLU 142 HG2 -0.06 0.06 0.06 -0.04 2.34 2.37 1wbpA1 GLU 142 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.28 1wbpA1 MET 143 H -0.08 0.66 -0.49 -0.55 8.47 8.00 1wbpA1 MET 143 HA -0.02 0.19 0.72 -0.75 4.52 4.65 1wbpA1 MET 143 HB2 -0.01 0.34 0.06 -0.04 2.15 2.50 1wbpA1 MET 143 HB3 0.00 -0.20 0.12 -0.04 2.03 1.91 1wbpA1 MET 143 HG2 0.00 -0.09 0.10 -0.04 2.63 2.59 1wbpA1 MET 143 HG3 -0.01 -0.05 0.09 -0.04 2.56 2.55 1wbpA1 MET 143 HE3 -0.02 0.07 -0.06 -0.04 2.10 2.05 1wbpA1 VAL 144 H -0.04 0.55 -0.15 -0.55 8.24 8.05 1wbpA1 VAL 144 HA 0.01 -0.08 1.04 -0.75 4.13 4.34 1wbpA1 VAL 144 HB 0.05 0.15 -0.02 -0.04 2.12 2.26 1wbpA1 VAL 144 HG13 0.07 0.03 -0.01 -0.04 0.97 1.02 1wbpA1 VAL 144 HG23 0.10 -0.03 -0.12 -0.04 0.95 0.86 1wbpA1 VAL 145 H -0.01 0.51 0.17 -0.55 8.24 8.36 1wbpA1 VAL 145 HA 0.00 0.03 0.37 -0.75 4.13 3.78 1wbpA1 VAL 145 HB -0.17 0.00 -0.03 -0.04 2.12 1.88 1wbpA1 VAL 145 HG13 -0.10 0.03 -0.17 -0.04 0.97 0.69 1wbpA1 VAL 145 HG23 -0.14 -0.00 0.06 -0.04 0.95 0.82 1wbpA1 GLN 146 H 0.08 0.09 0.21 -0.55 8.47 8.30 1wbpA1 GLN 146 HA 0.11 0.18 0.73 -0.75 4.36 4.63 1wbpA1 GLN 146 HB2 0.07 -0.11 0.10 -0.04 2.15 2.18 1wbpA1 GLN 146 HB3 0.07 0.06 -0.06 -0.04 2.02 2.05 1wbpA1 GLN 146 HG2 0.02 0.20 -0.03 -0.04 2.40 2.54 1wbpA1 GLN 146 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 1wbpA1 GLN 146 HE21 0.03 0.16 -0.16 -0.04 6.97 6.96 1wbpA1 GLN 146 HE22 -0.01 0.14 -0.16 -0.04 7.69 7.62 1wbpA1 LEU 147 H 0.14 0.25 0.09 -0.55 8.37 8.31 1wbpA1 LEU 147 HA -0.02 0.07 0.69 -0.75 4.35 4.33 1wbpA1 LEU 147 HB2 0.14 -0.04 0.01 -0.04 1.64 1.70 1wbpA1 LEU 147 HB3 0.07 0.07 0.04 -0.04 1.64 1.78 1wbpA1 LEU 147 HG -0.06 0.00 -0.44 -0.04 1.64 1.10 1wbpA1 LEU 147 HD13 -0.46 0.07 0.05 -0.04 0.93 0.56 1wbpA1 LEU 147 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1wbpA1 LEU 148 H -0.12 0.53 0.37 -0.55 8.37 8.61 1wbpA1 LEU 148 HA 0.02 0.10 0.50 -0.75 4.35 4.21 1wbpA1 LEU 148 HB2 -0.07 -0.04 0.01 -0.04 1.64 1.50 1wbpA1 LEU 148 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 1wbpA1 LEU 148 HG 0.05 0.08 0.02 -0.04 1.64 1.75 1wbpA1 LEU 148 HD13 0.02 -0.03 -0.46 -0.04 0.93 0.41 1wbpA1 LEU 148 HD23 0.03 0.00 -0.06 -0.04 0.89 0.83 1wbpA1 ASP 149 H -0.13 0.26 0.25 -0.55 8.40 8.23 1wbpA1 ASP 149 HA 0.05 0.19 0.60 -0.75 4.63 4.71 1wbpA1 ASP 149 HB2 0.15 0.11 -0.25 -0.04 2.71 2.67 1wbpA1 ASP 149 HB3 0.16 -0.11 -0.10 -0.04 2.70 2.62 1wbpA1 ASP 150 H 0.12 0.32 0.22 -0.55 8.40 8.52 1wbpA1 ASP 150 HA -0.12 0.28 0.85 -0.75 4.63 4.88 1wbpA1 ASP 150 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 1wbpA1 ASP 150 HB3 -0.06 0.01 -0.06 -0.04 2.70 2.55 1wbpA1 PHE 151 H -0.23 0.53 0.38 -0.55 8.34 8.47 1wbpA1 PHE 151 HA 0.04 0.07 0.38 -0.75 4.62 4.35 1wbpA1 PHE 151 HB2 0.06 -0.07 0.25 -0.04 3.15 3.35 1wbpA1 PHE 151 HB3 0.07 0.28 0.11 -0.04 3.06 3.47 1wbpA1 PHE 151 HD2 0.10 0.13 -0.38 -0.04 7.28 7.09 1wbpA1 PHE 151 HE2 0.08 -0.01 -0.27 -0.04 7.38 7.13 1wbpA1 PHE 151 HZ 0.11 -0.02 -0.26 -0.04 7.32 7.10 1wbpA1 LYS 152 H 0.36 0.20 0.23 -0.55 8.42 8.65 1wbpA1 LYS 152 HA 0.08 0.37 1.10 -0.75 4.32 5.12 1wbpA1 LYS 152 HB2 0.13 -0.03 -0.01 -0.04 1.87 1.92 1wbpA1 LYS 152 HB3 0.11 0.01 0.04 -0.04 1.79 1.91 1wbpA1 LYS 152 HG2 0.06 0.07 -0.22 -0.04 1.46 1.33 1wbpA1 LYS 152 HG3 0.10 -0.05 -0.13 -0.04 1.46 1.33 1wbpA1 LYS 152 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.65 1wbpA1 LYS 152 HD3 0.06 0.01 -0.10 -0.04 1.68 1.62 1wbpA1 LYS 152 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 1wbpA1 LYS 152 HE3 0.05 0.01 -0.08 -0.04 2.99 2.94 1wbpA1 ILE 153 H 0.13 0.53 0.31 -0.55 8.25 8.67 1wbpA1 ILE 153 HA 0.17 0.10 0.68 -0.75 4.18 4.37 1wbpA1 ILE 153 HB 0.22 0.07 0.03 -0.04 1.89 2.17 1wbpA1 ILE 153 HG12 0.05 0.06 -0.06 -0.04 1.49 1.50 1wbpA1 ILE 153 HG13 -0.10 -0.04 -0.16 -0.04 1.21 0.87 1wbpA1 ILE 153 HG23 0.48 -0.02 -0.25 -0.04 0.93 1.10 1wbpA1 ILE 153 HD13 -0.14 0.00 -0.17 -0.04 0.88 0.54 1wbpA1 SER 154 H 0.06 0.18 0.17 -0.55 8.46 8.33 1wbpA1 SER 154 HA 0.04 0.26 1.19 -0.75 4.49 5.23 1wbpA1 SER 154 HB2 0.06 -0.08 -0.06 -0.04 3.95 3.82 1wbpA1 SER 154 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 1wbpA1 GLY 155 H 0.01 0.52 0.18 -0.55 8.43 8.60 1wbpA1 GLY 155 HA2 -0.03 0.20 0.67 -0.51 4.01 4.34 1wbpA1 GLY 155 HA3 -0.08 -0.08 0.32 -0.51 4.01 3.66 1wbpA1 VAL 156 H -0.11 0.10 0.11 -0.55 8.24 7.79 1wbpA1 VAL 156 HA -0.11 0.10 0.45 -0.75 4.13 3.82 1wbpA1 VAL 156 HB -0.45 -0.05 0.10 -0.04 2.12 1.67 1wbpA1 VAL 156 HG13 -0.53 0.03 0.04 -0.04 0.97 0.47 1wbpA1 VAL 156 HG23 -0.44 -0.00 0.11 -0.04 0.95 0.58 1wbpA1 ASN 157 H -0.00 -0.07 -0.18 -0.55 8.53 7.73 1wbpA1 ASN 157 HA 0.01 0.06 0.36 -0.75 4.76 4.44 1wbpA1 ASN 157 HB2 0.11 -0.38 0.16 -0.04 2.88 2.73 1wbpA1 ASN 157 HB3 0.05 0.02 0.06 -0.04 2.79 2.88 1wbpA1 ASN 157 HD21 0.14 0.00 0.02 -0.04 7.03 7.16 1wbpA1 ASN 157 HD22 0.08 0.05 0.02 -0.04 7.74 7.84 1wbpA1 GLY 158 H 0.14 -0.02 -0.05 -0.55 8.43 7.95 1wbpA1 GLY 158 HA2 0.06 0.28 0.76 -0.51 4.01 4.60 1wbpA1 GLY 158 HA3 0.06 0.00 0.36 -0.51 4.01 3.93 1wbpA1 THR 159 H 0.09 0.18 0.17 -0.55 8.28 8.17 1wbpA1 THR 159 HA 0.16 0.20 0.97 -0.75 4.39 4.97 1wbpA1 THR 159 HB 0.10 0.03 -0.07 -0.04 4.32 4.34 1wbpA1 THR 159 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12 1wbpA1 HIS 160 H 0.24 0.75 0.39 -0.55 8.41 9.25 1wbpA1 HIS 160 HA 0.04 0.18 0.76 -0.75 4.63 4.85 1wbpA1 HIS 160 HB2 0.02 -0.07 0.04 -0.04 3.26 3.21 1wbpA1 HIS 160 HB3 0.02 0.31 -0.03 -0.04 3.20 3.45 1wbpA1 HIS 160 HD2 0.04 -0.05 -0.52 -0.04 6.97 6.40 1wbpA1 HIS 160 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.73 1wbpA1 ILE 161 H 0.04 0.19 0.11 -0.55 8.25 8.04 1wbpA1 ILE 161 HA -0.03 0.21 0.87 -0.75 4.18 4.48 1wbpA1 ILE 161 HB -0.01 -0.07 0.09 -0.04 1.89 1.86 1wbpA1 ILE 161 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.42 1wbpA1 ILE 161 HG13 0.01 0.07 0.03 -0.04 1.21 1.27 1wbpA1 ILE 161 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.71 1wbpA1 ILE 161 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 1wbpA1 CYS 162 H -0.30 0.71 0.39 -0.55 8.50 8.75 1wbpA1 CYS 162 HA -0.25 0.36 1.18 -0.75 4.58 5.12 1wbpA1 CYS 162 HB2 -1.96 -0.09 -0.10 -0.04 2.97 0.78 1wbpA1 CYS 162 HB3 -0.76 0.01 -0.15 -0.04 2.97 2.03 1wbpA1 MET 163 H -0.21 0.62 0.35 -0.55 8.47 8.68 1wbpA1 MET 163 HA -0.33 0.26 1.09 -0.75 4.52 4.79 1wbpA1 MET 163 HB2 -0.09 -0.09 0.12 -0.04 2.15 2.05 1wbpA1 MET 163 HB3 -0.75 0.05 -0.01 -0.04 2.03 1.28 1wbpA1 MET 163 HG2 -0.15 0.07 -0.02 -0.04 2.63 2.49 1wbpA1 MET 163 HG3 -0.12 -0.06 -0.36 -0.04 2.56 1.98 1wbpA1 MET 163 HE3 0.01 -0.02 -0.10 -0.04 2.10 1.95 1wbpA1 VAL 164 H -0.40 0.76 0.34 -0.55 8.24 8.39 1wbpA1 VAL 164 HA -0.26 0.25 1.13 -0.75 4.13 4.49 1wbpA1 VAL 164 HB -0.18 -0.14 0.15 -0.04 2.12 1.91 1wbpA1 VAL 164 HG13 -0.23 0.01 -0.20 -0.04 0.97 0.50 1wbpA1 VAL 164 HG23 -0.41 0.00 -0.27 -0.04 0.95 0.23 1wbpA1 PHE 165 H 0.01 0.73 0.43 -0.55 8.34 8.96 1wbpA1 PHE 165 HA -0.00 0.17 1.02 -0.75 4.62 5.06 1wbpA1 PHE 165 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1wbpA1 PHE 165 HB3 0.00 0.06 0.10 -0.04 3.06 3.17 1wbpA1 PHE 165 HD2 -0.01 0.17 -0.08 -0.04 7.28 7.32 1wbpA1 PHE 165 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.14 1wbpA1 PHE 165 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.15 1wbpA1 GLU 166 H 0.19 0.18 0.19 -0.55 8.60 8.62 1wbpA1 GLU 166 HA 0.08 0.09 0.47 -0.75 4.29 4.18 1wbpA1 GLU 166 HB2 0.07 0.06 -0.07 -0.04 2.09 2.11 1wbpA1 GLU 166 HB3 0.07 0.03 0.15 -0.04 1.99 2.20 1wbpA1 GLU 166 HG2 0.07 0.04 0.08 -0.04 2.34 2.48 1wbpA1 GLU 166 HG3 0.12 -0.06 0.22 -0.04 2.34 2.58 1wbpA1 VAL 167 H 0.09 0.15 0.14 -0.55 8.24 8.06 1wbpA1 VAL 167 HA 0.07 0.09 0.58 -0.75 4.13 4.12 1wbpA1 VAL 167 HB 0.08 -0.03 -0.01 -0.04 2.12 2.12 1wbpA1 VAL 167 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 1wbpA1 VAL 167 HG23 0.10 0.01 -0.19 -0.04 0.95 0.83 1wbpA1 LEU 168 H 0.03 0.16 0.14 -0.55 8.37 8.15 1wbpA1 LEU 168 HA 0.04 0.11 0.95 -0.75 4.35 4.70 1wbpA1 LEU 168 HB2 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1wbpA1 LEU 168 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 1wbpA1 LEU 168 HG 0.01 0.03 -0.47 -0.04 1.64 1.16 1wbpA1 LEU 168 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.66 1wbpA1 LEU 168 HD23 0.02 0.05 -0.11 -0.04 0.89 0.80 1wbpA1 GLY 169 H 0.03 0.56 0.24 -0.55 8.43 8.71 1wbpA1 GLY 169 HA2 0.02 0.08 0.60 -0.51 4.01 4.20 1wbpA1 GLY 169 HA3 0.05 0.01 0.27 -0.51 4.01 3.83 1wbpA1 HIS 170 H 0.32 0.06 0.12 -0.55 8.41 8.37 1wbpA1 HIS 170 HA -0.09 0.13 0.53 -0.75 4.63 4.45 1wbpA1 HIS 170 HB2 0.24 -0.00 0.06 -0.04 3.26 3.52 1wbpA1 HIS 170 HB3 -0.08 -0.04 0.15 -0.04 3.20 3.18 1wbpA1 HIS 170 HD2 0.03 -0.06 0.06 -0.04 6.97 6.95 1wbpA1 HIS 170 HE1 -0.11 0.03 -0.01 -0.04 7.75 7.62 1wbpA1 HIS 171 H -0.19 0.05 0.20 -0.55 8.41 7.93 1wbpA1 HIS 171 HA 0.08 0.36 0.84 -0.75 4.63 5.16 1wbpA1 HIS 171 HB2 0.04 0.09 0.22 -0.04 3.26 3.58 1wbpA1 HIS 171 HB3 0.02 0.11 0.11 -0.04 3.20 3.40 1wbpA1 HIS 171 HD2 -0.00 0.18 0.11 -0.04 6.97 7.21 1wbpA1 HIS 171 HE1 -0.01 0.07 -0.05 -0.04 7.75 7.72 1wbpA1 LEU 172 H 0.16 0.63 0.30 -0.55 8.37 8.92 1wbpA1 LEU 172 HA 0.30 0.07 0.42 -0.75 4.35 4.38 1wbpA1 LEU 172 HB2 0.06 0.00 0.19 -0.04 1.64 1.85 1wbpA1 LEU 172 HB3 0.09 -0.01 0.04 -0.04 1.64 1.72 1wbpA1 LEU 172 HG 0.07 0.16 0.02 -0.04 1.64 1.85 1wbpA1 LEU 172 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1wbpA1 LEU 172 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1wbpA1 LEU 173 H -0.14 0.20 -0.46 -0.55 8.37 7.43 1wbpA1 LEU 173 HA 0.00 0.10 0.31 -0.75 4.35 4.01 1wbpA1 LEU 173 HB2 -0.27 -0.13 -0.05 -0.04 1.64 1.15 1wbpA1 LEU 173 HB3 -0.83 0.03 -0.03 -0.04 1.64 0.77 1wbpA1 LEU 173 HG -0.03 0.06 -0.22 -0.04 1.64 1.41 1wbpA1 LEU 173 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 1wbpA1 LEU 173 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1wbpA1 LYS 174 H 0.50 0.19 -0.33 -0.55 8.42 8.23 1wbpA1 LYS 174 HA -0.02 0.07 0.32 -0.75 4.32 3.94 1wbpA1 LYS 174 HB2 0.06 -0.06 0.10 -0.04 1.87 1.93 1wbpA1 LYS 174 HB3 -0.12 0.14 0.06 -0.04 1.79 1.83 1wbpA1 LYS 174 HG2 -0.48 0.00 -0.07 -0.04 1.46 0.87 1wbpA1 LYS 174 HG3 -0.23 0.01 0.01 -0.04 1.46 1.21 1wbpA1 LYS 174 HD2 -0.79 -0.03 -0.00 -0.04 1.69 0.83 1wbpA1 LYS 174 HD3 -1.05 0.01 -0.09 -0.04 1.68 0.51 1wbpA1 LYS 174 HE2 -0.79 0.00 -0.07 -0.04 2.99 2.10 1wbpA1 LYS 174 HE3 -0.57 0.02 -0.03 -0.04 2.99 2.38 1wbpA1 TRP 175 H 0.22 0.24 -0.29 -0.55 7.97 7.59 1wbpA1 TRP 175 HA -0.08 0.08 0.49 -0.75 4.62 4.36 1wbpA1 TRP 175 HB2 -0.02 0.10 0.09 -0.04 3.23 3.37 1wbpA1 TRP 175 HB3 -0.05 -0.01 -0.04 -0.04 3.23 3.10 1wbpA1 TRP 175 HD1 0.02 0.17 -0.09 -0.04 7.22 7.28 1wbpA1 TRP 175 HE1 -0.07 -0.03 -0.05 -0.04 10.20 10.01 1wbpA1 TRP 175 HE3 -0.08 0.00 0.01 -0.04 7.59 7.49 1wbpA1 TRP 175 HZ2 -0.15 -0.00 -0.04 -0.04 7.44 7.21 1wbpA1 TRP 175 HZ3 -0.08 0.02 -0.01 -0.04 7.13 7.01 1wbpA1 TRP 175 HH2 -0.11 0.02 -0.04 -0.04 7.19 7.02 1wbpA1 ILE 176 H 0.12 0.51 -0.10 -0.55 8.25 8.22 1wbpA1 ILE 176 HA 0.04 0.03 0.43 -0.75 4.18 3.93 1wbpA1 ILE 176 HB 0.06 0.04 0.16 -0.04 1.89 2.10 1wbpA1 ILE 176 HG12 0.07 0.06 0.01 -0.04 1.49 1.59 1wbpA1 ILE 176 HG13 0.10 0.03 0.01 -0.04 1.21 1.31 1wbpA1 ILE 176 HG23 0.12 0.00 -0.13 -0.04 0.93 0.88 1wbpA1 ILE 176 HD13 0.08 -0.04 -0.17 -0.04 0.88 0.72 1wbpA1 ILE 177 H -0.09 0.58 -0.18 -0.55 8.25 8.01 1wbpA1 ILE 177 HA -0.83 0.03 0.34 -0.75 4.18 2.96 1wbpA1 ILE 177 HB -0.16 0.16 0.14 -0.04 1.89 1.99 1wbpA1 ILE 177 HG12 0.08 -0.02 0.00 -0.04 1.49 1.52 1wbpA1 ILE 177 HG13 -0.00 0.18 0.08 -0.04 1.21 1.42 1wbpA1 ILE 177 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.67 1wbpA1 ILE 177 HD13 0.03 -0.05 -0.10 -0.04 0.88 0.72 1wbpA1 LYS 178 H -0.21 0.17 -0.44 -0.55 8.42 7.39 1wbpA1 LYS 178 HA -0.22 0.10 0.60 -0.75 4.32 4.05 1wbpA1 LYS 178 HB2 -0.44 0.07 0.20 -0.04 1.87 1.66 1wbpA1 LYS 178 HB3 -0.18 -0.01 0.02 -0.04 1.79 1.58 1wbpA1 LYS 178 HG2 -0.61 -0.06 -0.01 -0.04 1.46 0.74 1wbpA1 LYS 178 HG3 -0.26 -0.00 0.03 -0.04 1.46 1.19 1wbpA1 LYS 178 HD2 -0.24 -0.02 0.00 -0.04 1.69 1.39 1wbpA1 LYS 178 HD3 -0.24 0.06 -0.05 -0.04 1.68 1.42 1wbpA1 LYS 178 HE2 -0.35 0.17 -0.02 -0.04 2.99 2.75 1wbpA1 LYS 178 HE3 -0.45 -0.06 -0.04 -0.04 2.99 2.40 1wbpA1 SER 179 H -0.04 0.72 0.04 -0.55 8.46 8.63 1wbpA1 SER 179 HA -0.00 0.04 0.37 -0.75 4.49 4.15 1wbpA1 SER 179 HB2 0.01 0.11 0.09 -0.04 3.95 4.13 1wbpA1 SER 179 HB3 0.06 0.01 0.06 -0.04 3.93 4.02 1wbpA1 ASN 180 H -0.22 0.06 -1.49 -0.55 8.53 6.34 1wbpA1 ASN 180 HA -0.28 0.11 0.23 -0.75 4.76 4.06 1wbpA1 ASN 180 HB2 -0.06 0.02 -0.17 -0.04 2.88 2.63 1wbpA1 ASN 180 HB3 -0.02 0.19 0.18 -0.04 2.79 3.10 1wbpA1 ASN 180 HD21 0.04 -0.06 0.05 -0.04 7.03 7.02 1wbpA1 ASN 180 HD22 0.03 0.04 0.08 -0.04 7.74 7.85 1wbpA1 TYR 181 H -0.32 0.45 -0.10 -0.55 8.29 7.76 1wbpA1 TYR 181 HA -0.01 -0.04 0.27 -0.75 4.56 4.03 1wbpA1 TYR 181 HB2 0.00 0.28 0.03 -0.04 3.06 3.34 1wbpA1 TYR 181 HB3 -0.01 0.05 0.18 -0.04 2.98 3.16 1wbpA1 TYR 181 HD2 -0.03 0.09 -0.11 -0.04 7.15 7.06 1wbpA1 TYR 181 HE2 -0.03 -0.06 -0.07 -0.04 6.85 6.65 1wbpA1 GLN 182 H 0.02 0.08 -0.49 -0.55 8.47 7.54 1wbpA1 GLN 182 HA 0.09 0.16 0.61 -0.75 4.36 4.46 1wbpA1 GLN 182 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 1wbpA1 GLN 182 HB3 0.03 -0.04 0.03 -0.04 2.02 1.99 1wbpA1 GLN 182 HG2 0.03 0.18 -0.02 -0.04 2.40 2.54 1wbpA1 GLN 182 HG3 0.02 -0.11 0.04 -0.04 2.39 2.29 1wbpA1 GLN 182 HE21 0.07 -0.08 -0.05 -0.04 6.97 6.87 1wbpA1 GLN 182 HE22 0.07 0.20 -0.10 -0.04 7.69 7.82 1wbpA1 GLY 183 H 0.03 -0.17 -0.15 -0.55 8.43 7.60 1wbpA1 GLY 183 HA2 0.03 -0.09 0.20 -0.51 4.01 3.64 1wbpA1 GLY 183 HA3 0.02 0.27 0.24 -0.51 4.01 4.04 1wbpA1 LEU 184 H 0.01 0.49 0.21 -0.55 8.37 8.53 1wbpA1 LEU 184 HA -0.02 0.07 0.49 -0.75 4.35 4.13 1wbpA1 LEU 184 HB2 -0.04 -0.04 -0.12 -0.04 1.64 1.40 1wbpA1 LEU 184 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 1wbpA1 LEU 184 HG 0.03 0.04 0.05 -0.04 1.64 1.71 1wbpA1 LEU 184 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.72 1wbpA1 LEU 184 HD23 0.06 -0.03 -0.19 -0.04 0.89 0.69 1wbpA1 PRO 185 HA -0.13 0.09 0.46 -0.51 4.44 4.36 1wbpA1 PRO 185 HB2 -0.12 -0.11 0.03 -0.04 2.28 2.03 1wbpA1 PRO 185 HB3 -0.12 0.02 0.09 -0.04 2.02 1.97 1wbpA1 PRO 185 HG2 -0.09 -0.04 -0.32 -0.04 2.03 1.54 1wbpA1 PRO 185 HG3 -0.08 0.14 0.04 -0.04 2.03 2.09 1wbpA1 PRO 185 HD2 -0.09 0.22 0.20 -0.04 3.68 3.97 1wbpA1 PRO 185 HD3 -0.05 0.17 0.22 -0.04 3.65 3.94 1wbpA1 LEU 186 H -0.20 0.18 0.21 -0.55 8.37 8.02 1wbpA1 LEU 186 HA -0.16 0.09 0.37 -0.75 4.35 3.89 1wbpA1 LEU 186 HB2 -0.32 0.06 0.20 -0.04 1.64 1.54 1wbpA1 LEU 186 HB3 -0.24 0.01 0.06 -0.04 1.64 1.43 1wbpA1 LEU 186 HG -0.15 -0.03 -0.00 -0.04 1.64 1.41 1wbpA1 LEU 186 HD13 -0.19 0.02 0.04 -0.04 0.93 0.76 1wbpA1 LEU 186 HD23 -0.19 0.00 0.00 -0.04 0.89 0.66 1wbpA1 PRO 187 HA -0.28 0.11 0.46 -0.51 4.44 4.22 1wbpA1 PRO 187 HB2 -0.16 0.08 0.05 -0.04 2.28 2.21 1wbpA1 PRO 187 HB3 -0.18 0.02 0.10 -0.04 2.02 1.93 1wbpA1 PRO 187 HG2 -0.14 0.01 -0.01 -0.04 2.03 1.85 1wbpA1 PRO 187 HG3 -0.13 0.06 0.07 -0.04 2.03 1.98 1wbpA1 PRO 187 HD2 -0.16 -0.07 -0.17 -0.04 3.68 3.24 1wbpA1 PRO 187 HD3 -0.18 0.13 0.10 -0.04 3.65 3.66 1wbpA1 CYS 188 H -0.16 0.42 -0.52 -0.55 8.50 7.69 1wbpA1 CYS 188 HA -0.14 0.10 0.60 -0.75 4.58 4.39 1wbpA1 CYS 188 HB2 -0.12 0.28 0.08 -0.04 2.97 3.17 1wbpA1 CYS 188 HB3 -0.13 -0.06 -0.06 -0.04 2.97 2.68 1wbpA1 VAL 189 H -0.12 0.50 -0.04 -0.55 8.24 8.03 1wbpA1 VAL 189 HA -0.02 -0.04 0.32 -0.75 4.13 3.64 1wbpA1 VAL 189 HB -0.03 0.10 0.05 -0.04 2.12 2.21 1wbpA1 VAL 189 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.98 1wbpA1 VAL 189 HG23 -0.02 0.05 -0.28 -0.04 0.95 0.66 1wbpA1 LYS 190 H -0.30 0.46 -0.31 -0.55 8.42 7.72 1wbpA1 LYS 190 HA -0.46 -0.01 0.28 -0.75 4.32 3.37 1wbpA1 LYS 190 HB2 -0.43 0.09 0.02 -0.04 1.87 1.50 1wbpA1 LYS 190 HB3 -0.62 0.10 -0.01 -0.04 1.79 1.23 1wbpA1 LYS 190 HG2 -2.20 -0.08 -0.06 -0.04 1.46 -0.92 1wbpA1 LYS 190 HG3 -0.74 0.23 0.02 -0.04 1.46 0.93 1wbpA1 LYS 190 HD2 -0.59 -0.05 -0.02 -0.04 1.69 0.99 1wbpA1 LYS 190 HD3 -1.08 0.32 0.06 -0.04 1.68 0.93 1wbpA1 LYS 190 HE2 -1.43 -0.05 -0.04 -0.04 2.99 1.44 1wbpA1 LYS 190 HE3 -0.56 -0.10 -0.11 -0.04 2.99 2.18 1wbpA1 LYS 191 H -0.18 0.25 -0.35 -0.55 8.42 7.58 1wbpA1 LYS 191 HA -0.11 0.08 0.47 -0.75 4.32 4.00 1wbpA1 LYS 191 HB2 -0.12 0.05 0.18 -0.04 1.87 1.94 1wbpA1 LYS 191 HB3 -0.09 0.05 0.01 -0.04 1.79 1.72 1wbpA1 LYS 191 HG2 -0.16 -0.00 0.03 -0.04 1.46 1.29 1wbpA1 LYS 191 HG3 -0.12 0.03 -0.09 -0.04 1.46 1.24 1wbpA1 LYS 191 HD2 -0.09 0.04 -0.01 -0.04 1.69 1.59 1wbpA1 LYS 191 HD3 -0.09 -0.06 0.05 -0.04 1.68 1.54 1wbpA1 LYS 191 HE2 -0.13 -0.05 -0.02 -0.04 2.99 2.74 1wbpA1 LYS 191 HE3 -0.09 -0.03 -0.00 -0.04 2.99 2.82 1wbpA1 ILE 192 H -0.07 0.59 -0.08 -0.55 8.25 8.14 1wbpA1 ILE 192 HA -0.03 0.01 0.33 -0.75 4.18 3.74 1wbpA1 ILE 192 HB -0.01 0.10 0.13 -0.04 1.89 2.07 1wbpA1 ILE 192 HG12 -0.05 -0.07 -0.08 -0.04 1.49 1.25 1wbpA1 ILE 192 HG13 -0.08 0.12 -0.02 -0.04 1.21 1.19 1wbpA1 ILE 192 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.67 1wbpA1 ILE 192 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 1wbpA1 ILE 193 H 0.05 0.70 -0.08 -0.55 8.25 8.37 1wbpA1 ILE 193 HA 0.10 -0.10 0.30 -0.75 4.18 3.73 1wbpA1 ILE 193 HB 0.21 0.16 0.04 -0.04 1.89 2.27 1wbpA1 ILE 193 HG12 0.16 0.27 0.10 -0.04 1.49 1.98 1wbpA1 ILE 193 HG13 0.37 -0.03 -0.04 -0.04 1.21 1.47 1wbpA1 ILE 193 HG23 0.37 -0.02 -0.17 -0.04 0.93 1.07 1wbpA1 ILE 193 HD13 0.17 -0.03 -0.05 -0.04 0.88 0.92 1wbpA1 GLN 194 H 0.01 0.57 -0.34 -0.55 8.47 8.16 1wbpA1 GLN 194 HA 0.07 -0.02 0.34 -0.75 4.36 4.00 1wbpA1 GLN 194 HB2 -0.05 0.19 0.18 -0.04 2.15 2.42 1wbpA1 GLN 194 HB3 -0.03 0.12 0.17 -0.04 2.02 2.25 1wbpA1 GLN 194 HG2 0.01 -0.09 -0.11 -0.04 2.40 2.17 1wbpA1 GLN 194 HG3 0.01 -0.00 0.05 -0.04 2.39 2.40 1wbpA1 GLN 194 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1wbpA1 GLN 194 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.52 1wbpA1 GLN 195 H 0.00 0.60 -0.17 -0.55 8.47 8.35 1wbpA1 GLN 195 HA 0.01 0.01 0.51 -0.75 4.36 4.13 1wbpA1 GLN 195 HB2 -0.01 0.11 0.22 -0.04 2.15 2.43 1wbpA1 GLN 195 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1wbpA1 GLN 195 HG2 -0.02 -0.04 0.07 -0.04 2.40 2.37 1wbpA1 GLN 195 HG3 -0.02 0.10 0.09 -0.04 2.39 2.52 1wbpA1 GLN 195 HE21 -0.05 0.29 -0.06 -0.04 6.97 7.11 1wbpA1 GLN 195 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.58 1wbpA1 VAL 196 H 0.02 0.66 0.03 -0.55 8.24 8.40 1wbpA1 VAL 196 HA -0.01 0.01 0.34 -0.75 4.13 3.72 1wbpA1 VAL 196 HB 0.05 0.12 0.06 -0.04 2.12 2.31 1wbpA1 VAL 196 HG13 -0.02 -0.04 -0.07 -0.04 0.97 0.80 1wbpA1 VAL 196 HG23 0.02 0.08 -0.09 -0.04 0.95 0.91 1wbpA1 LEU 197 H 0.06 0.72 -0.34 -0.55 8.37 8.26 1wbpA1 LEU 197 HA 0.00 -0.09 0.54 -0.75 4.35 4.05 1wbpA1 LEU 197 HB2 0.10 0.29 0.09 -0.04 1.64 2.08 1wbpA1 LEU 197 HB3 0.08 -0.00 0.00 -0.04 1.64 1.68 1wbpA1 LEU 197 HG 0.07 -0.15 0.02 -0.04 1.64 1.53 1wbpA1 LEU 197 HD13 0.12 0.03 -0.10 -0.04 0.93 0.94 1wbpA1 LEU 197 HD23 0.21 0.02 -0.10 -0.04 0.89 0.98 1wbpA1 GLN 198 H 0.03 0.48 -0.19 -0.55 8.47 8.25 1wbpA1 GLN 198 HA 0.04 -0.00 0.54 -0.75 4.36 4.19 1wbpA1 GLN 198 HB2 0.02 0.22 0.28 -0.04 2.15 2.62 1wbpA1 GLN 198 HB3 0.02 -0.10 0.08 -0.04 2.02 1.98 1wbpA1 GLN 198 HG2 0.03 -0.09 0.05 -0.04 2.40 2.35 1wbpA1 GLN 198 HG3 0.03 0.33 0.09 -0.04 2.39 2.80 1wbpA1 GLN 198 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 1wbpA1 GLN 198 HE22 0.02 -0.10 -0.03 -0.04 7.69 7.53 1wbpA1 GLY 199 H 0.02 0.54 -0.11 -0.55 8.43 8.34 1wbpA1 GLY 199 HA2 0.08 0.13 0.40 -0.51 4.01 4.11 1wbpA1 GLY 199 HA3 0.03 0.11 0.22 -0.51 4.01 3.87 1wbpA1 LEU 200 H -0.03 0.56 -0.06 -0.55 8.37 8.29 1wbpA1 LEU 200 HA -0.14 -0.01 0.45 -0.75 4.35 3.89 1wbpA1 LEU 200 HB2 -0.16 0.11 0.15 -0.04 1.64 1.70 1wbpA1 LEU 200 HB3 -0.64 -0.11 0.05 -0.04 1.64 0.89 1wbpA1 LEU 200 HG -0.07 0.28 0.10 -0.04 1.64 1.91 1wbpA1 LEU 200 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1wbpA1 LEU 200 HD23 -0.03 -0.04 0.02 -0.04 0.89 0.80 1wbpA1 ASP 201 H -0.02 0.58 -0.36 -0.55 8.40 8.06 1wbpA1 ASP 201 HA 0.01 -0.11 0.42 -0.75 4.63 4.18 1wbpA1 ASP 201 HB2 0.04 0.20 0.08 -0.04 2.71 2.98 1wbpA1 ASP 201 HB3 0.07 0.14 0.11 -0.04 2.70 2.98 1wbpA1 TYR 202 H 0.16 0.52 -0.27 -0.55 8.29 8.15 1wbpA1 TYR 202 HA 0.05 -0.07 0.35 -0.75 4.56 4.14 1wbpA1 TYR 202 HB2 0.03 -0.08 -0.02 -0.04 3.06 2.94 1wbpA1 TYR 202 HB3 0.03 0.19 0.03 -0.04 2.98 3.19 1wbpA1 TYR 202 HD2 0.04 -0.05 -0.10 -0.04 7.15 7.01 1wbpA1 TYR 202 HE2 0.06 0.06 -0.00 -0.04 6.85 6.92 1wbpA1 LEU 203 H 0.10 0.52 -0.19 -0.55 8.37 8.26 1wbpA1 LEU 203 HA -0.05 0.06 0.41 -0.75 4.35 4.01 1wbpA1 LEU 203 HB2 0.17 -0.07 0.22 -0.04 1.64 1.91 1wbpA1 LEU 203 HB3 0.13 -0.02 -0.03 -0.04 1.64 1.68 1wbpA1 LEU 203 HG 0.14 0.28 -0.03 -0.04 1.64 1.99 1wbpA1 LEU 203 HD13 0.14 -0.04 -0.11 -0.04 0.93 0.88 1wbpA1 LEU 203 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 1wbpA1 HIS 204 H 0.22 0.60 0.14 -0.55 8.41 8.82 1wbpA1 HIS 204 HA 0.05 -0.05 0.43 -0.75 4.63 4.30 1wbpA1 HIS 204 HB2 0.05 0.12 0.24 -0.04 3.26 3.64 1wbpA1 HIS 204 HB3 0.05 -0.09 0.05 -0.04 3.20 3.18 1wbpA1 HIS 204 HD2 0.06 0.06 0.21 -0.04 6.97 7.25 1wbpA1 HIS 204 HE1 0.08 0.03 0.12 -0.04 7.75 7.93 1wbpA1 THR 205 H 0.08 0.75 -0.20 -0.55 8.28 8.35 1wbpA1 THR 205 HA 0.07 0.08 0.76 -0.75 4.39 4.55 1wbpA1 THR 205 HB 0.04 0.13 0.17 -0.04 4.32 4.62 1wbpA1 THR 205 HG23 0.03 0.00 -0.12 -0.04 1.22 1.10 1wbpA1 LYS 206 H -0.13 0.19 0.15 -0.55 8.42 8.07 1wbpA1 LYS 206 HA -0.05 0.06 0.48 -0.75 4.32 4.06 1wbpA1 LYS 206 HB2 -0.78 0.13 0.07 -0.04 1.87 1.25 1wbpA1 LYS 206 HB3 -0.13 0.08 -0.00 -0.04 1.79 1.70 1wbpA1 LYS 206 HG2 -0.03 -0.10 0.11 -0.04 1.46 1.41 1wbpA1 LYS 206 HG3 0.12 -0.04 0.05 -0.04 1.46 1.54 1wbpA1 LYS 206 HD2 0.06 0.07 0.05 -0.04 1.69 1.83 1wbpA1 LYS 206 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1wbpA1 LYS 206 HE2 0.06 -0.00 0.00 -0.04 2.99 3.01 1wbpA1 LYS 206 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.95 1wbpA1 CYS 207 H -0.13 0.38 -0.16 -0.55 8.50 8.04 1wbpA1 CYS 207 HA 0.05 0.22 1.02 -0.75 4.58 5.12 1wbpA1 CYS 207 HB2 -0.03 -0.04 0.08 -0.04 2.97 2.93 1wbpA1 CYS 207 HB3 0.07 -0.09 -0.04 -0.04 2.97 2.87 1wbpA1 ARG 208 H 0.06 0.32 -0.13 -0.55 8.46 8.16 1wbpA1 ARG 208 HA 0.12 0.12 0.37 -0.75 4.34 4.19 1wbpA1 ARG 208 HB2 0.23 0.17 0.02 -0.04 1.90 2.29 1wbpA1 ARG 208 HB3 0.23 -0.23 0.26 -0.04 1.80 2.02 1wbpA1 ARG 208 HG2 0.08 0.12 -0.24 -0.04 1.67 1.59 1wbpA1 ARG 208 HG3 0.08 -0.07 -0.01 -0.04 1.67 1.62 1wbpA1 ARG 208 HD2 0.10 0.22 0.22 -0.04 3.22 3.71 1wbpA1 ARG 208 HD3 0.07 0.09 0.13 -0.04 3.22 3.47 1wbpA1 ILE 209 H 0.09 0.28 -0.30 -0.55 8.25 7.78 1wbpA1 ILE 209 HA -0.01 0.22 1.01 -0.75 4.18 4.64 1wbpA1 ILE 209 HB -0.01 -0.10 -0.13 -0.04 1.89 1.61 1wbpA1 ILE 209 HG12 -0.74 0.02 -0.17 -0.04 1.49 0.56 1wbpA1 ILE 209 HG13 0.05 0.25 -0.60 -0.04 1.21 0.86 1wbpA1 ILE 209 HG23 -0.20 0.02 -0.30 -0.04 0.93 0.41 1wbpA1 ILE 209 HD13 -0.14 -0.02 -0.11 -0.04 0.88 0.56 1wbpA1 ILE 210 H -0.03 0.71 0.11 -0.55 8.25 8.49 1wbpA1 ILE 210 HA 0.06 0.10 0.82 -0.75 4.18 4.41 1wbpA1 ILE 210 HB 0.06 0.06 -0.07 -0.04 1.89 1.90 1wbpA1 ILE 210 HG12 -0.02 -0.06 -0.28 -0.04 1.49 1.09 1wbpA1 ILE 210 HG13 0.06 0.05 -0.41 -0.04 1.21 0.87 1wbpA1 ILE 210 HG23 0.08 -0.07 -0.19 -0.04 0.93 0.71 1wbpA1 ILE 210 HD13 0.09 0.02 -0.22 -0.04 0.88 0.73 1wbpA1 HIS 211 H 0.23 0.17 0.07 -0.55 8.41 8.33 1wbpA1 HIS 211 HA -0.03 0.13 0.36 -0.75 4.63 4.34 1wbpA1 HIS 211 HB2 0.04 0.09 0.04 -0.04 3.26 3.39 1wbpA1 HIS 211 HB3 0.04 -0.11 -0.01 -0.04 3.20 3.08 1wbpA1 HIS 211 HD2 -0.01 0.01 -0.12 -0.04 6.97 6.80 1wbpA1 HIS 211 HE1 -0.05 0.09 0.12 -0.04 7.75 7.87 1wbpA1 THR 212 H 0.10 0.01 -0.28 -0.55 8.28 7.57 1wbpA1 THR 212 HA -0.03 -0.02 0.15 -0.75 4.39 3.74 1wbpA1 THR 212 HB -0.15 -0.14 0.04 -0.04 4.32 4.03 1wbpA1 THR 212 HG23 -0.06 0.05 -0.29 -0.04 1.22 0.87 1wbpA1 ASP 213 H 0.33 0.08 -1.03 -0.55 8.40 7.22 1wbpA1 ASP 213 HA 0.06 0.06 0.55 -0.75 4.63 4.55 1wbpA1 ASP 213 HB2 -0.01 0.05 -0.30 -0.04 2.71 2.41 1wbpA1 ASP 213 HB3 0.05 0.08 0.09 -0.04 2.70 2.87 1wbpA1 ILE 214 H 0.07 0.16 -0.03 -0.55 8.25 7.90 1wbpA1 ILE 214 HA -0.19 0.19 0.71 -0.75 4.18 4.13 1wbpA1 ILE 214 HB 0.03 0.00 0.03 -0.04 1.89 1.91 1wbpA1 ILE 214 HG12 0.04 -0.22 -0.08 -0.04 1.49 1.19 1wbpA1 ILE 214 HG13 0.03 0.05 0.03 -0.04 1.21 1.28 1wbpA1 ILE 214 HG23 -0.08 0.03 -0.12 -0.04 0.93 0.72 1wbpA1 ILE 214 HD13 -0.40 0.04 -0.06 -0.04 0.88 0.41 1wbpA1 LYS 215 H -0.16 0.32 0.15 -0.55 8.42 8.18 1wbpA1 LYS 215 HA -0.41 0.19 0.32 -0.75 4.32 3.67 1wbpA1 LYS 215 HB2 -0.74 0.01 0.08 -0.04 1.87 1.18 1wbpA1 LYS 215 HB3 -1.14 0.17 -0.11 -0.04 1.79 0.67 1wbpA1 LYS 215 HG2 -0.18 0.06 -0.20 -0.04 1.46 1.09 1wbpA1 LYS 215 HG3 -0.19 -0.19 -0.15 -0.04 1.46 0.89 1wbpA1 LYS 215 HD2 -0.33 0.03 -0.13 -0.04 1.69 1.22 1wbpA1 LYS 215 HD3 -0.13 0.03 -0.20 -0.04 1.68 1.34 1wbpA1 LYS 215 HE2 -0.06 -0.06 -0.07 -0.04 2.99 2.76 1wbpA1 LYS 215 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1wbpA1 PRO 216 HA 0.00 0.13 0.43 -0.51 4.44 4.49 1wbpA1 PRO 216 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.22 1wbpA1 PRO 216 HB3 0.04 0.06 -0.14 -0.04 2.02 1.94 1wbpA1 PRO 216 HG2 0.16 0.14 -0.02 -0.04 2.03 2.27 1wbpA1 PRO 216 HG3 0.12 0.12 -0.02 -0.04 2.03 2.21 1wbpA1 PRO 216 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1wbpA1 PRO 216 HD3 0.04 0.20 0.13 -0.04 3.65 3.97 1wbpA1 GLU 217 H -0.13 0.18 -0.16 -0.55 8.60 7.94 1wbpA1 GLU 217 HA -0.54 -0.07 0.38 -0.75 4.29 3.31 1wbpA1 GLU 217 HB2 -0.17 0.01 0.06 -0.04 2.09 1.95 1wbpA1 GLU 217 HB3 -0.10 0.03 -0.04 -0.04 1.99 1.84 1wbpA1 GLU 217 HG2 0.01 0.05 -0.14 -0.04 2.34 2.21 1wbpA1 GLU 217 HG3 -0.13 -0.03 0.06 -0.04 2.34 2.21 1wbpA1 ASN 218 H -0.08 0.22 -0.44 -0.55 8.53 7.68 1wbpA1 ASN 218 HA 0.02 0.17 0.80 -0.75 4.76 5.00 1wbpA1 ASN 218 HB2 -0.04 -0.08 0.15 -0.04 2.88 2.87 1wbpA1 ASN 218 HB3 0.06 0.20 0.23 -0.04 2.79 3.23 1wbpA1 ASN 218 HD21 0.01 -0.09 -0.04 -0.04 7.03 6.86 1wbpA1 ASN 218 HD22 0.01 0.20 0.02 -0.04 7.74 7.93 1wbpA1 ILE 219 H -0.00 0.42 -0.12 -0.55 8.25 8.00 1wbpA1 ILE 219 HA -0.02 0.22 1.02 -0.75 4.18 4.65 1wbpA1 ILE 219 HB 0.02 -0.09 0.19 -0.04 1.89 1.97 1wbpA1 ILE 219 HG12 -0.05 0.17 -0.07 -0.04 1.49 1.50 1wbpA1 ILE 219 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.02 1wbpA1 ILE 219 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 1wbpA1 ILE 219 HD13 -0.08 0.03 -0.07 -0.04 0.88 0.72 1wbpA1 LEU 220 H 0.00 0.73 0.30 -0.55 8.37 8.86 1wbpA1 LEU 220 HA 0.08 0.17 1.08 -0.75 4.35 4.92 1wbpA1 LEU 220 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1wbpA1 LEU 220 HB3 0.01 0.14 -0.19 -0.04 1.64 1.56 1wbpA1 LEU 220 HG 0.01 -0.07 -0.39 -0.04 1.64 1.15 1wbpA1 LEU 220 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1wbpA1 LEU 220 HD23 0.07 0.07 -0.22 -0.04 0.89 0.77 1wbpA1 LEU 221 H 0.08 0.61 0.16 -0.55 8.37 8.68 1wbpA1 LEU 221 HA -0.02 0.18 0.73 -0.75 4.35 4.49 1wbpA1 LEU 221 HB2 0.07 0.03 0.15 -0.04 1.64 1.86 1wbpA1 LEU 221 HB3 -0.03 0.09 0.05 -0.04 1.64 1.71 1wbpA1 LEU 221 HG -0.02 -0.07 -0.08 -0.04 1.64 1.42 1wbpA1 LEU 221 HD13 -0.26 -0.00 -0.04 -0.04 0.93 0.58 1wbpA1 LEU 221 HD23 -0.14 0.03 -0.04 -0.04 0.89 0.70 1wbpA1 SER 222 H -0.02 0.72 0.38 -0.55 8.46 9.00 1wbpA1 SER 222 HA 0.02 -0.01 0.74 -0.75 4.49 4.49 1wbpA1 SER 222 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 1wbpA1 SER 222 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 1wbpA1 VAL 223 H 0.05 0.23 0.16 -0.55 8.24 8.14 1wbpA1 VAL 223 HA 0.01 0.18 0.95 -0.75 4.13 4.51 1wbpA1 VAL 223 HB 0.22 -0.02 0.03 -0.04 2.12 2.30 1wbpA1 VAL 223 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.70 1wbpA1 VAL 223 HG23 0.19 0.01 -0.24 -0.04 0.95 0.87 1wbpA1 ASN 224 H 0.08 0.11 0.17 -0.55 8.53 8.34 1wbpA1 ASN 224 HA 0.06 0.24 0.74 -0.75 4.76 5.05 1wbpA1 ASN 224 HB2 0.05 -0.04 0.15 -0.04 2.88 2.99 1wbpA1 ASN 224 HB3 0.03 0.12 0.08 -0.04 2.79 2.98 1wbpA1 ASN 224 HD21 0.07 0.40 0.19 -0.04 7.03 7.64 1wbpA1 ASN 224 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1wbpA1 GLU 225 H 0.07 0.24 0.19 -0.55 8.60 8.55 1wbpA1 GLU 225 HA 0.10 0.07 0.44 -0.75 4.29 4.15 1wbpA1 GLU 225 HB2 0.07 0.02 0.12 -0.04 2.09 2.27 1wbpA1 GLU 225 HB3 0.11 0.02 0.09 -0.04 1.99 2.17 1wbpA1 GLU 225 HG2 0.10 0.02 0.09 -0.04 2.34 2.51 1wbpA1 GLU 225 HG3 0.07 0.01 0.15 -0.04 2.34 2.52 1wbpA1 GLN 226 H 0.06 0.12 -0.14 -0.55 8.47 7.96 1wbpA1 GLN 226 HA 0.04 0.07 0.40 -0.75 4.36 4.12 1wbpA1 GLN 226 HB2 -0.02 0.03 0.08 -0.04 2.15 2.20 1wbpA1 GLN 226 HB3 0.02 -0.03 0.06 -0.04 2.02 2.03 1wbpA1 GLN 226 HG2 0.07 0.07 -0.56 -0.04 2.40 1.93 1wbpA1 GLN 226 HG3 -0.05 -0.01 -0.03 -0.04 2.39 2.26 1wbpA1 GLN 226 HE21 -0.22 0.02 -0.02 -0.04 6.97 6.72 1wbpA1 GLN 226 HE22 -0.09 -0.07 0.01 -0.04 7.69 7.49 1wbpA1 TYR 227 H 0.20 0.15 -0.38 -0.55 8.29 7.70 1wbpA1 TYR 227 HA 0.08 0.12 0.38 -0.75 4.56 4.39 1wbpA1 TYR 227 HB2 0.08 0.06 0.03 -0.04 3.06 3.20 1wbpA1 TYR 227 HB3 0.05 0.20 0.13 -0.04 2.98 3.31 1wbpA1 TYR 227 HD2 0.06 0.00 -0.10 -0.04 7.15 7.07 1wbpA1 TYR 227 HE2 0.03 0.09 -0.10 -0.04 6.85 6.83 1wbpA1 ILE 228 H 0.06 0.28 -0.10 -0.55 8.25 7.93 1wbpA1 ILE 228 HA -0.36 0.04 0.29 -0.75 4.18 3.40 1wbpA1 ILE 228 HB 0.02 0.05 0.20 -0.04 1.89 2.12 1wbpA1 ILE 228 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 1wbpA1 ILE 228 HG13 0.10 0.16 -0.05 -0.04 1.21 1.38 1wbpA1 ILE 228 HG23 -0.23 -0.01 -0.10 -0.04 0.93 0.55 1wbpA1 ILE 228 HD13 0.11 0.00 -0.05 -0.04 0.88 0.90 1wbpA1 ARG 229 H -0.01 0.69 0.03 -0.55 8.46 8.62 1wbpA1 ARG 229 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 1wbpA1 ARG 229 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 1wbpA1 ARG 229 HB3 0.08 0.00 0.00 -0.04 1.80 1.84 1wbpA1 ARG 229 HG2 0.25 -0.02 0.04 -0.04 1.67 1.90 1wbpA1 ARG 229 HG3 0.14 0.07 0.13 -0.04 1.67 1.97 1wbpA1 ARG 229 HD2 0.07 -0.04 -0.16 -0.04 3.22 3.05 1wbpA1 ARG 229 HD3 0.09 0.01 -0.02 -0.04 3.22 3.26 1wbpA1 ARG 230 H -0.02 0.52 -0.17 -0.55 8.46 8.24 1wbpA1 ARG 230 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1wbpA1 ARG 230 HB2 0.05 0.24 0.21 -0.04 1.90 2.35 1wbpA1 ARG 230 HB3 0.08 0.04 0.01 -0.04 1.80 1.88 1wbpA1 ARG 230 HG2 0.06 -0.05 0.04 -0.04 1.67 1.68 1wbpA1 ARG 230 HG3 0.12 -0.04 0.01 -0.04 1.67 1.72 1wbpA1 ARG 230 HD2 0.14 0.04 -0.02 -0.04 3.22 3.35 1wbpA1 ARG 230 HD3 0.06 -0.00 0.09 -0.04 3.22 3.33 1wbpA1 LEU 231 H -0.20 0.18 -1.06 -0.55 8.37 6.75 1wbpA1 LEU 231 HA -0.15 0.10 0.66 -0.75 4.35 4.20 1wbpA1 LEU 231 HB2 -0.62 0.39 0.14 -0.04 1.64 1.51 1wbpA1 LEU 231 HB3 -0.37 0.03 0.25 -0.04 1.64 1.50 1wbpA1 LEU 231 HG -0.40 0.00 -0.03 -0.04 1.64 1.17 1wbpA1 LEU 231 HD13 -0.43 -0.04 -0.09 -0.04 0.93 0.33 1wbpA1 LEU 231 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 1wbpA1 ALA 232 H -0.30 0.59 0.22 -0.55 8.40 8.37 1wbpA1 ALA 232 HA -0.09 0.01 0.44 -0.75 4.34 3.96 1wbpA1 ALA 232 HB3 -0.28 -0.00 0.08 -0.04 1.41 1.17 1wbpA1 ALA 233 H -0.06 0.70 -0.07 -0.55 8.40 8.42 1wbpA1 ALA 233 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 1wbpA1 ALA 233 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1wbpA1 GLU 234 H -0.03 0.32 -0.83 -0.55 8.60 7.51 1wbpA1 GLU 234 HA 0.01 0.11 0.66 -0.75 4.29 4.31 1wbpA1 GLU 234 HB2 -0.01 0.13 0.49 -0.04 2.09 2.66 1wbpA1 GLU 234 HB3 0.01 -0.08 -0.02 -0.04 1.99 1.85 1wbpA1 GLU 234 HG2 0.01 -0.11 -0.16 -0.04 2.34 2.04 1wbpA1 GLU 234 HG3 -0.01 0.38 0.12 -0.04 2.34 2.79 1wbpA1 ALA 235 H -0.00 0.23 -0.04 -0.55 8.40 8.04 1wbpA1 ALA 235 HA 0.02 -0.01 0.39 -0.75 4.34 3.98 1wbpA1 ALA 235 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1wbpA1 THR 236 H 0.03 0.19 -0.14 -0.55 8.28 7.81 1wbpA1 THR 236 HA 0.03 -0.12 0.32 -0.75 4.39 3.86 1wbpA1 THR 236 HB 0.02 -0.05 -0.04 -0.04 4.32 4.21 1wbpA1 THR 236 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 1wbpA1 GLU 237 H 0.03 0.05 0.06 -0.55 8.60 8.19 1wbpA1 GLU 237 HA 0.02 -0.03 0.22 -0.75 4.29 3.76 1wbpA1 GLU 237 HB2 0.02 0.20 -0.13 -0.04 2.09 2.13 1wbpA1 GLU 237 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 1wbpA1 GLU 237 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 1wbpA1 GLU 237 HG3 0.02 -0.06 -0.10 -0.04 2.34 2.15 1wbpA1 ASN 477 HA 0.03 -0.10 0.12 -0.75 4.76 4.05 1wbpA1 ASN 477 HB2 -0.12 0.03 0.11 -0.04 2.88 2.85 1wbpA1 ASN 477 HB3 -0.08 -0.03 0.08 -0.04 2.79 2.71 1wbpA1 ASN 477 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 1wbpA1 ASN 477 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 1wbpA1 PHE 478 H 0.20 0.13 -0.10 -0.55 8.34 8.02 1wbpA1 PHE 478 HA 0.03 0.16 0.66 -0.75 4.62 4.72 1wbpA1 PHE 478 HB2 0.12 0.05 -0.08 -0.04 3.15 3.19 1wbpA1 PHE 478 HB3 0.08 -0.10 0.14 -0.04 3.06 3.14 1wbpA1 PHE 478 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 1wbpA1 PHE 478 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1wbpA1 PHE 478 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 1wbpA1 LEU 479 H 0.07 0.15 -0.13 -0.55 8.37 7.91 1wbpA1 LEU 479 HA 0.02 0.18 0.92 -0.75 4.35 4.72 1wbpA1 LEU 479 HB2 -0.05 0.06 -0.03 -0.04 1.64 1.59 1wbpA1 LEU 479 HB3 -0.10 -0.03 0.18 -0.04 1.64 1.64 1wbpA1 LEU 479 HG -0.41 0.03 -0.29 -0.04 1.64 0.93 1wbpA1 LEU 479 HD13 -0.16 0.01 -0.10 -0.04 0.93 0.64 1wbpA1 LEU 479 HD23 -0.54 0.02 -0.04 -0.04 0.89 0.29 1wbpA1 VAL 480 H -0.07 0.20 0.10 -0.55 8.24 7.92 1wbpA1 VAL 480 HA -0.06 0.16 0.85 -0.75 4.13 4.33 1wbpA1 VAL 480 HB -0.12 0.01 0.11 -0.04 2.12 2.08 1wbpA1 VAL 480 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.75 1wbpA1 VAL 480 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1wbpA1 ASN 481 H -0.10 0.19 0.07 -0.55 8.53 8.15 1wbpA1 ASN 481 HA -0.52 0.15 0.59 -0.75 4.76 4.23 1wbpA1 ASN 481 HB2 0.00 0.05 0.02 -0.04 2.88 2.92 1wbpA1 ASN 481 HB3 -0.07 0.01 0.13 -0.04 2.79 2.81 1wbpA1 ASN 481 HD21 0.30 0.04 -0.04 -0.04 7.03 7.28 1wbpA1 ASN 481 HD22 0.40 0.05 -0.02 -0.04 7.74 8.13 1wbpA1 PRO 482 HA -0.31 0.14 0.51 -0.51 4.44 4.27 1wbpA1 PRO 482 HB2 -0.40 0.03 -0.01 -0.04 2.28 1.85 1wbpA1 PRO 482 HB3 -0.54 0.06 0.04 -0.04 2.02 1.54 1wbpA1 PRO 482 HG2 -1.05 0.03 0.01 -0.04 2.03 0.97 1wbpA1 PRO 482 HG3 -2.03 0.03 0.04 -0.04 2.03 0.03 1wbpA1 PRO 482 HD2 -2.37 0.05 0.23 -0.04 3.68 1.56 1wbpA1 PRO 482 HD3 -1.29 0.34 0.29 -0.04 3.65 2.95 1wbpA1 LEU 483 H -0.26 0.11 -0.17 -0.55 8.37 7.51 1wbpA1 LEU 483 HA -0.06 0.16 0.57 -0.75 4.35 4.27 1wbpA1 LEU 483 HB2 0.07 -0.03 0.01 -0.04 1.64 1.65 1wbpA1 LEU 483 HB3 0.03 0.08 0.16 -0.04 1.64 1.87 1wbpA1 LEU 483 HG 0.36 -0.10 -0.01 -0.04 1.64 1.85 1wbpA1 LEU 483 HD13 0.17 0.02 -0.06 -0.04 0.93 1.02 1wbpA1 LEU 483 HD23 0.09 0.04 -0.10 -0.04 0.89 0.88 1wbpA1 GLU 484 H -0.14 0.16 -0.81 -0.55 8.60 7.26 1wbpA1 GLU 484 HA -0.07 0.28 0.91 -0.75 4.29 4.65 1wbpA1 GLU 484 HB2 -0.06 0.07 -0.04 -0.04 2.09 2.03 1wbpA1 GLU 484 HB3 -0.09 0.14 0.10 -0.04 1.99 2.09 1wbpA1 GLU 484 HG2 -0.05 0.08 -0.00 -0.04 2.34 2.32 1wbpA1 GLU 484 HG3 -0.07 -0.36 -0.10 -0.04 2.34 1.77 1wbpA1 PRO 485 HA -0.11 0.07 0.35 -0.51 4.44 4.23 1wbpA1 PRO 485 HB2 -0.10 0.05 0.06 -0.04 2.28 2.25 1wbpA1 PRO 485 HB3 -0.11 0.00 0.12 -0.04 2.02 1.99 1wbpA1 PRO 485 HG2 -0.07 0.02 0.02 -0.04 2.03 1.95 1wbpA1 PRO 485 HG3 -0.08 0.09 0.08 -0.04 2.03 2.07 1wbpA1 PRO 485 HD2 -0.07 0.12 0.26 -0.04 3.68 3.95 1wbpA1 PRO 485 HD3 -0.08 0.23 0.12 -0.04 3.65 3.88 1wbpA1 LYS 486 H -0.08 0.08 -0.61 -0.55 8.42 7.26 1wbpA1 LYS 486 HA -0.07 0.20 0.75 -0.75 4.32 4.44 1wbpA1 LYS 486 HB2 -0.06 -0.01 0.02 -0.04 1.87 1.79 1wbpA1 LYS 486 HB3 -0.05 0.03 0.04 -0.04 1.79 1.77 1wbpA1 LYS 486 HG2 -0.05 0.04 0.01 -0.04 1.46 1.41 1wbpA1 LYS 486 HG3 -0.06 -0.03 -0.15 -0.04 1.46 1.18 1wbpA1 LYS 486 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 1wbpA1 LYS 486 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1wbpA1 LYS 486 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1wbpA1 LYS 486 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1wbpA1 ASN 487 H -0.09 0.50 0.01 -0.55 8.53 8.40 1wbpA1 ASN 487 HA -0.08 0.11 0.55 -0.75 4.76 4.58 1wbpA1 ASN 487 HB2 -0.14 0.21 0.09 -0.04 2.88 3.00 1wbpA1 ASN 487 HB3 -0.12 -0.10 0.04 -0.04 2.79 2.57 1wbpA1 ASN 487 HD21 -0.07 -0.04 0.08 -0.04 7.03 6.96 1wbpA1 ASN 487 HD22 -0.11 -0.12 -0.00 -0.04 7.74 7.47 1wbpA1 ALA 488 H -0.10 0.13 -0.60 -0.55 8.40 7.28 1wbpA1 ALA 488 HA -0.12 0.01 0.26 -0.75 4.34 3.74 1wbpA1 ALA 488 HB3 -0.12 0.05 -0.10 -0.04 1.41 1.19 1wbpA1 GLU 489 H -0.08 0.12 -0.30 -0.55 8.60 7.80 1wbpA1 GLU 489 HA -0.08 0.15 0.45 -0.75 4.29 4.06 1wbpA1 GLU 489 HB2 -0.07 -0.04 0.05 -0.04 2.09 1.99 1wbpA1 GLU 489 HB3 -0.06 -0.00 -0.05 -0.04 1.99 1.84 1wbpA1 GLU 489 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 1wbpA1 GLU 489 HG3 -0.05 0.04 0.08 -0.04 2.34 2.36 1wbpA1 LYS 490 H -0.08 0.23 -0.37 -0.55 8.42 7.65 1wbpA1 LYS 490 HA -0.05 0.05 0.54 -0.75 4.32 4.10 1wbpA1 LYS 490 HB2 -0.08 0.09 0.20 -0.04 1.87 2.04 1wbpA1 LYS 490 HB3 -0.06 -0.08 -0.03 -0.04 1.79 1.59 1wbpA1 LYS 490 HG2 -0.04 -0.00 -0.00 -0.04 1.46 1.37 1wbpA1 LYS 490 HG3 -0.05 -0.02 0.00 -0.04 1.46 1.35 1wbpA1 LYS 490 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 1wbpA1 LYS 490 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.55 1wbpA1 LYS 490 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1wbpA1 LYS 490 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1wbpA1 LEU 491 H -0.10 0.47 0.01 -0.55 8.37 8.21 1wbpA1 LEU 491 HA -0.10 -0.12 0.30 -0.75 4.35 3.67 1wbpA1 LEU 491 HB2 -0.11 0.21 0.05 -0.04 1.64 1.75 1wbpA1 LEU 491 HB3 -0.10 -0.04 -0.16 -0.04 1.64 1.30 1wbpA1 LEU 491 HG -0.19 -0.05 -0.05 -0.04 1.64 1.31 1wbpA1 LEU 491 HD13 -0.19 -0.00 -0.22 -0.04 0.93 0.48 1wbpA1 LEU 491 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 1wbpA1 LYS 492 H -0.07 0.12 0.17 -0.55 8.42 8.08 1wbpA1 LYS 492 HA -0.04 0.15 0.73 -0.75 4.32 4.41 1wbpA1 LYS 492 HB2 -0.03 -0.10 0.07 -0.04 1.87 1.77 1wbpA1 LYS 492 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 1wbpA1 LYS 492 HG2 -0.03 -0.01 0.11 -0.04 1.46 1.49 1wbpA1 LYS 492 HG3 -0.04 0.45 -0.34 -0.04 1.46 1.49 1wbpA1 LYS 492 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1wbpA1 LYS 492 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.51 1wbpA1 LYS 492 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1wbpA1 LYS 492 HE3 -0.02 0.04 0.00 -0.04 2.99 2.98 1wbpA1 VAL 493 H -0.03 0.26 0.18 -0.55 8.24 8.10 1wbpA1 VAL 493 HA -0.02 0.25 1.15 -0.75 4.13 4.76 1wbpA1 VAL 493 HB -0.01 -0.00 -0.04 -0.04 2.12 2.03 1wbpA1 VAL 493 HG13 -0.04 -0.04 -0.29 -0.04 0.97 0.56 1wbpA1 VAL 493 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.75 1wbpA1 LYS 494 H -0.01 0.55 0.33 -0.55 8.42 8.74 1wbpA1 LYS 494 HA -0.01 0.38 0.69 -0.75 4.32 4.63 1wbpA1 LYS 494 HB2 -0.02 -0.07 -0.13 -0.04 1.87 1.61 1wbpA1 LYS 494 HB3 -0.02 -0.07 -0.31 -0.04 1.79 1.35 1wbpA1 LYS 494 HG2 -0.01 0.15 -0.39 -0.04 1.46 1.16 1wbpA1 LYS 494 HG3 -0.01 0.10 -0.39 -0.04 1.46 1.12 1wbpA1 LYS 494 HD2 -0.00 -0.09 -0.20 -0.04 1.69 1.35 1wbpA1 LYS 494 HD3 -0.00 -0.12 -0.21 -0.04 1.68 1.31 1wbpA1 LYS 494 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 1wbpA1 LYS 494 HE3 0.01 -0.12 -0.05 -0.04 2.99 2.79 1wbpA1 ILE 495 H -0.01 0.66 0.47 -0.55 8.25 8.82 1wbpA1 ILE 495 HA -0.05 0.08 0.82 -0.75 4.18 4.28 1wbpA1 ILE 495 HB 0.01 -0.03 0.21 -0.04 1.89 2.04 1wbpA1 ILE 495 HG12 -0.08 -0.05 0.05 -0.04 1.49 1.36 1wbpA1 ILE 495 HG13 -0.03 0.19 0.11 -0.04 1.21 1.45 1wbpA1 ILE 495 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1wbpA1 ILE 495 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 1wbpA1 ALA 496 H -0.01 0.68 0.40 -0.55 8.40 8.91 1wbpA1 ALA 496 HA -0.04 0.15 0.93 -0.75 4.34 4.63 1wbpA1 ALA 496 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.26 1wbpA1 ASP 497 H -0.10 0.12 0.11 -0.55 8.40 7.98 1wbpA1 ASP 497 HA -0.07 -0.02 0.40 -0.75 4.63 4.19 1wbpA1 ASP 497 HB2 0.04 0.18 -0.20 -0.04 2.71 2.69 1wbpA1 ASP 497 HB3 -0.02 -0.07 0.20 -0.04 2.70 2.77 1wbpA1 LEU 498 H -0.08 0.17 -0.02 -0.55 8.37 7.90 1wbpA1 LEU 498 HA -0.41 0.19 0.65 -0.75 4.35 4.02 1wbpA1 LEU 498 HB2 -0.09 0.04 0.05 -0.04 1.64 1.60 1wbpA1 LEU 498 HB3 -0.18 0.03 0.10 -0.04 1.64 1.54 1wbpA1 LEU 498 HG -0.01 0.01 -0.16 -0.04 1.64 1.44 1wbpA1 LEU 498 HD13 0.02 -0.01 -0.29 -0.04 0.93 0.60 1wbpA1 LEU 498 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1wbpA1 GLY 499 H -0.14 0.04 -0.74 -0.55 8.43 7.05 1wbpA1 GLY 499 HA2 -0.15 0.10 0.39 -0.51 4.01 3.84 1wbpA1 GLY 499 HA3 -0.14 -0.02 0.23 -0.51 4.01 3.57 1wbpA1 ASN 500 H -0.21 0.10 -0.17 -0.55 8.53 7.70 1wbpA1 ASN 500 HA -0.19 0.20 0.72 -0.75 4.76 4.74 1wbpA1 ASN 500 HB2 -0.14 0.03 -0.03 -0.04 2.88 2.69 1wbpA1 ASN 500 HB3 -0.10 -0.01 0.04 -0.04 2.79 2.67 1wbpA1 ASN 500 HD21 -0.07 -0.04 -0.09 -0.04 7.03 6.79 1wbpA1 ASN 500 HD22 -0.07 0.05 -0.04 -0.04 7.74 7.64 1wbpA1 ALA 501 H -0.30 -0.08 -0.48 -0.55 8.40 7.00 1wbpA1 ALA 501 HA -0.19 0.14 0.34 -0.75 4.34 3.87 1wbpA1 ALA 501 HB3 -0.31 -0.00 0.02 -0.04 1.41 1.08 1wbpA1 CYS 502 H -0.12 0.46 0.25 -0.55 8.50 8.53 1wbpA1 CYS 502 HA 0.02 0.15 0.56 -0.75 4.58 4.55 1wbpA1 CYS 502 HB2 0.49 0.09 0.17 -0.04 2.97 3.68 1wbpA1 CYS 502 HB3 0.34 0.07 -0.22 -0.04 2.97 3.12 1wbpA1 TRP 503 H 0.35 0.54 0.28 -0.55 7.97 8.59 1wbpA1 TRP 503 HA 0.11 0.24 1.05 -0.75 4.62 5.27 1wbpA1 TRP 503 HB2 0.08 -0.12 0.14 -0.04 3.23 3.29 1wbpA1 TRP 503 HB3 0.09 0.06 0.21 -0.04 3.23 3.55 1wbpA1 TRP 503 HD1 0.08 0.14 0.09 -0.04 7.22 7.49 1wbpA1 TRP 503 HE1 0.29 -0.01 -0.03 -0.04 10.20 10.40 1wbpA1 TRP 503 HE3 0.07 0.19 0.03 -0.04 7.59 7.84 1wbpA1 TRP 503 HZ2 0.10 -0.09 -0.25 -0.04 7.44 7.17 1wbpA1 TRP 503 HZ3 0.05 0.10 0.01 -0.04 7.13 7.25 1wbpA1 TRP 503 HH2 0.07 0.06 -0.07 -0.04 7.19 7.20 1wbpA1 VAL 504 H 0.32 0.77 0.26 -0.55 8.24 9.05 1wbpA1 VAL 504 HA 0.15 -0.01 0.34 -0.75 4.13 3.86 1wbpA1 VAL 504 HB 0.27 0.02 0.17 -0.04 2.12 2.54 1wbpA1 VAL 504 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1wbpA1 VAL 504 HG23 0.10 0.05 -0.20 -0.04 0.95 0.85 1wbpA1 HIS 505 H 0.37 0.14 0.00 -0.55 8.41 8.38 1wbpA1 HIS 505 HA -0.01 0.12 0.51 -0.75 4.63 4.50 1wbpA1 HIS 505 HB2 0.02 0.01 0.08 -0.04 3.26 3.34 1wbpA1 HIS 505 HB3 -0.03 0.02 0.08 -0.04 3.20 3.23 1wbpA1 HIS 505 HD2 -0.03 -0.00 0.04 -0.04 6.97 6.94 1wbpA1 HIS 505 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1wbpA1 LYS 506 H 0.30 0.08 -0.67 -0.55 8.42 7.58 1wbpA1 LYS 506 HA 0.01 0.12 0.77 -0.75 4.32 4.46 1wbpA1 LYS 506 HB2 -0.04 0.02 -0.09 -0.04 1.87 1.72 1wbpA1 LYS 506 HB3 0.12 -0.09 0.12 -0.04 1.79 1.89 1wbpA1 LYS 506 HG2 -0.21 0.28 -0.18 -0.04 1.46 1.31 1wbpA1 LYS 506 HG3 -0.11 -0.02 0.05 -0.04 1.46 1.33 1wbpA1 LYS 506 HD2 -0.14 -0.03 0.00 -0.04 1.69 1.48 1wbpA1 LYS 506 HD3 -0.13 -0.05 0.00 -0.04 1.68 1.46 1wbpA1 LYS 506 HE2 -0.50 0.08 0.02 -0.04 2.99 2.55 1wbpA1 LYS 506 HE3 -0.17 -0.02 0.01 -0.04 2.99 2.77 1wbpA1 HIS 507 H 0.05 0.08 0.02 -0.55 8.41 8.02 1wbpA1 HIS 507 HA 0.12 0.14 0.57 -0.75 4.63 4.71 1wbpA1 HIS 507 HB2 -0.03 0.00 0.03 -0.04 3.26 3.22 1wbpA1 HIS 507 HB3 0.10 -0.14 0.15 -0.04 3.20 3.26 1wbpA1 HIS 507 HD2 -0.03 0.11 -0.31 -0.04 6.97 6.70 1wbpA1 HIS 507 HE1 -1.13 -0.01 0.10 -0.04 7.75 6.67 1wbpA1 PHE 508 H 0.31 -0.09 0.23 -0.55 8.34 8.24 1wbpA1 PHE 508 HA 0.12 0.17 0.76 -0.75 4.62 4.92 1wbpA1 PHE 508 HB2 0.06 0.03 0.00 -0.04 3.15 3.20 1wbpA1 PHE 508 HB3 0.06 -0.03 -0.02 -0.04 3.06 3.04 1wbpA1 PHE 508 HD2 0.08 -0.08 -0.01 -0.04 7.28 7.23 1wbpA1 PHE 508 HE2 0.13 -0.07 0.03 -0.04 7.38 7.43 1wbpA1 PHE 508 HZ 0.30 -0.05 0.01 -0.04 7.32 7.54 1wbpA1 THR 509 H 0.27 0.09 0.27 -0.55 8.28 8.36 1wbpA1 THR 509 HA 0.15 0.13 0.43 -0.75 4.39 4.35 1wbpA1 THR 509 HB 0.13 0.21 -0.01 -0.04 4.32 4.61 1wbpA1 THR 509 HG23 0.09 0.01 -0.23 -0.04 1.22 1.05 1wbpA1 GLU 510 H 0.13 0.19 0.12 -0.55 8.60 8.50 1wbpA1 GLU 510 HA 0.36 0.21 0.92 -0.75 4.29 5.02 1wbpA1 GLU 510 HB2 0.23 0.02 0.18 -0.04 2.09 2.48 1wbpA1 GLU 510 HB3 0.21 0.01 -0.01 -0.04 1.99 2.16 1wbpA1 GLU 510 HG2 0.13 -0.05 0.03 -0.04 2.34 2.41 1wbpA1 GLU 510 HG3 0.17 0.04 -0.13 -0.04 2.34 2.38 1wbpA1 ASP 511 H 0.07 0.06 -0.14 -0.55 8.40 7.84 1wbpA1 ASP 511 HA 0.01 0.22 0.80 -0.75 4.63 4.90 1wbpA1 ASP 511 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 1wbpA1 ASP 511 HB3 0.02 -0.04 0.17 -0.04 2.70 2.81 1wbpA1 ILE 512 H -0.10 0.24 -0.14 -0.55 8.25 7.70 1wbpA1 ILE 512 HA -0.08 0.23 0.94 -0.75 4.18 4.52 1wbpA1 ILE 512 HB -0.21 0.01 0.09 -0.04 1.89 1.74 1wbpA1 ILE 512 HG12 -0.44 0.01 -0.12 -0.04 1.49 0.90 1wbpA1 ILE 512 HG13 -0.30 0.03 -0.32 -0.04 1.21 0.58 1wbpA1 ILE 512 HG23 -0.18 -0.01 -0.30 -0.04 0.93 0.40 1wbpA1 ILE 512 HD13 -1.19 -0.03 -0.09 -0.04 0.88 -0.46 1wbpA1 GLN 513 H -0.07 0.23 0.11 -0.55 8.47 8.19 1wbpA1 GLN 513 HA 0.01 0.05 0.49 -0.75 4.36 4.16 1wbpA1 GLN 513 HB2 -0.04 0.15 -0.12 -0.04 2.15 2.09 1wbpA1 GLN 513 HB3 0.07 0.09 -0.28 -0.04 2.02 1.86 1wbpA1 GLN 513 HG2 0.04 -0.04 -0.14 -0.04 2.40 2.21 1wbpA1 GLN 513 HG3 -0.11 -0.06 -0.14 -0.04 2.39 2.04 1wbpA1 GLN 513 HE21 -0.01 -0.10 0.13 -0.04 6.97 6.95 1wbpA1 GLN 513 HE22 0.06 -0.02 -0.13 -0.04 7.69 7.56 1wbpA1 THR 514 H 0.07 0.07 0.02 -0.55 8.28 7.90 1wbpA1 THR 514 HA 0.05 0.08 0.38 -0.75 4.39 4.14 1wbpA1 THR 514 HB 0.18 -0.00 -0.01 -0.04 4.32 4.44 1wbpA1 THR 514 HG23 0.14 -0.02 -0.10 -0.04 1.22 1.21 1wbpA1 ARG 515 H 0.01 0.12 0.11 -0.55 8.46 8.15 1wbpA1 ARG 515 HA -0.06 0.12 0.29 -0.75 4.34 3.94 1wbpA1 ARG 515 HB2 -0.10 0.03 0.12 -0.04 1.90 1.90 1wbpA1 ARG 515 HB3 -0.12 -0.10 0.15 -0.04 1.80 1.69 1wbpA1 ARG 515 HG2 -0.25 0.02 -0.03 -0.04 1.67 1.37 1wbpA1 ARG 515 HG3 -0.35 0.10 -0.22 -0.04 1.67 1.15 1wbpA1 ARG 515 HD2 -0.50 0.02 -0.16 -0.04 3.22 2.54 1wbpA1 ARG 515 HD3 -0.28 0.01 -0.08 -0.04 3.22 2.83 1wbpA1 GLN 516 H -0.20 0.06 -0.01 -0.55 8.47 7.78 1wbpA1 GLN 516 HA -0.28 0.18 0.40 -0.75 4.36 3.91 1wbpA1 GLN 516 HB2 -0.68 -0.09 0.00 -0.04 2.15 1.34 1wbpA1 GLN 516 HB3 -0.56 -0.04 0.10 -0.04 2.02 1.47 1wbpA1 GLN 516 HG2 -2.21 -0.04 0.04 -0.04 2.40 0.15 1wbpA1 GLN 516 HG3 -0.70 0.27 0.23 -0.04 2.39 2.14 1wbpA1 GLN 516 HE21 -0.30 -0.04 0.02 -0.04 6.97 6.61 1wbpA1 GLN 516 HE22 -0.56 0.09 0.05 -0.04 7.69 7.22 1wbpA1 TYR 517 H 0.18 0.44 -0.62 -0.55 8.29 7.74 1wbpA1 TYR 517 HA 0.28 0.16 0.80 -0.75 4.56 5.05 1wbpA1 TYR 517 HB2 0.10 -0.07 -0.01 -0.04 3.06 3.04 1wbpA1 TYR 517 HB3 0.16 -0.04 0.18 -0.04 2.98 3.24 1wbpA1 TYR 517 HD2 0.09 0.07 -0.12 -0.04 7.15 7.15 1wbpA1 TYR 517 HE2 0.12 -0.02 -0.10 -0.04 6.85 6.81 1wbpA1 ARG 518 H 0.17 0.79 -0.03 -0.55 8.46 8.84 1wbpA1 ARG 518 HA 0.03 -0.08 0.45 -0.75 4.34 3.99 1wbpA1 ARG 518 HB2 0.05 0.05 -0.05 -0.04 1.90 1.90 1wbpA1 ARG 518 HB3 0.15 -0.04 0.03 -0.04 1.80 1.90 1wbpA1 ARG 518 HG2 -0.09 -0.01 -0.13 -0.04 1.67 1.40 1wbpA1 ARG 518 HG3 -0.07 -0.03 0.01 -0.04 1.67 1.55 1wbpA1 ARG 518 HD2 -0.01 -0.11 -0.07 -0.04 3.22 3.00 1wbpA1 ARG 518 HD3 -0.04 -0.04 -0.09 -0.04 3.22 3.01 1wbpA1 SER 519 H -0.23 0.04 0.15 -0.55 8.46 7.87 1wbpA1 SER 519 HA -2.29 0.24 0.51 -0.75 4.49 2.20 1wbpA1 SER 519 HB2 -0.77 0.01 0.14 -0.04 3.95 3.29 1wbpA1 SER 519 HB3 -0.32 0.17 0.15 -0.04 3.93 3.89 1wbpA1 LEU 520 H -1.69 0.26 0.14 -0.55 8.37 6.53 1wbpA1 LEU 520 HA -0.53 0.12 0.42 -0.75 4.35 3.61 1wbpA1 LEU 520 HB2 -0.66 0.10 0.09 -0.04 1.64 1.13 1wbpA1 LEU 520 HB3 -0.47 0.08 0.12 -0.04 1.64 1.32 1wbpA1 LEU 520 HG -0.14 -0.02 -0.19 -0.04 1.64 1.24 1wbpA1 LEU 520 HD13 -0.21 -0.03 0.03 -0.04 0.93 0.69 1wbpA1 LEU 520 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.78 1wbpA1 GLU 521 H -0.34 0.15 -0.06 -0.55 8.60 7.80 1wbpA1 GLU 521 HA -0.07 0.10 0.35 -0.75 4.29 3.91 1wbpA1 GLU 521 HB2 -0.00 0.24 0.01 -0.04 2.09 2.29 1wbpA1 GLU 521 HB3 -0.06 0.06 0.11 -0.04 1.99 2.06 1wbpA1 GLU 521 HG2 -0.04 -0.07 -0.17 -0.04 2.34 2.02 1wbpA1 GLU 521 HG3 0.06 0.13 0.02 -0.04 2.34 2.50 1wbpA1 VAL 522 H -0.20 0.07 -0.53 -0.55 8.24 7.04 1wbpA1 VAL 522 HA 0.03 0.04 0.41 -0.75 4.13 3.86 1wbpA1 VAL 522 HB -0.16 0.10 0.04 -0.04 2.12 2.06 1wbpA1 VAL 522 HG13 -0.07 0.07 -0.11 -0.04 0.97 0.82 1wbpA1 VAL 522 HG23 -0.17 -0.02 -0.07 -0.04 0.95 0.65 1wbpA1 LEU 523 H -0.19 0.32 -0.19 -0.55 8.37 7.76 1wbpA1 LEU 523 HA -0.07 0.04 0.33 -0.75 4.35 3.90 1wbpA1 LEU 523 HB2 -0.25 0.07 0.18 -0.04 1.64 1.59 1wbpA1 LEU 523 HB3 -0.26 -0.05 -0.05 -0.04 1.64 1.24 1wbpA1 LEU 523 HG -0.29 0.32 -0.12 -0.04 1.64 1.50 1wbpA1 LEU 523 HD13 -0.70 -0.01 -0.19 -0.04 0.93 -0.01 1wbpA1 LEU 523 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1wbpA1 ILE 524 H -0.02 0.45 -0.09 -0.55 8.25 8.05 1wbpA1 ILE 524 HA 0.34 0.10 0.51 -0.75 4.18 4.38 1wbpA1 ILE 524 HB 0.19 -0.10 0.06 -0.04 1.89 2.00 1wbpA1 ILE 524 HG12 0.01 0.26 0.02 -0.04 1.49 1.74 1wbpA1 ILE 524 HG13 0.06 -0.01 -0.28 -0.04 1.21 0.94 1wbpA1 ILE 524 HG23 0.15 -0.00 -0.07 -0.04 0.93 0.97 1wbpA1 ILE 524 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 1wbpA1 GLY 525 H 0.11 0.17 -0.67 -0.55 8.43 7.49 1wbpA1 GLY 525 HA2 0.11 0.04 0.41 -0.51 4.01 4.07 1wbpA1 GLY 525 HA3 0.06 0.02 0.43 -0.51 4.01 4.01 1wbpA1 SER 526 H 0.03 0.62 0.16 -0.55 8.46 8.72 1wbpA1 SER 526 HA -0.02 0.30 0.69 -0.75 4.49 4.71 1wbpA1 SER 526 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 1wbpA1 SER 526 HB3 0.01 -0.06 -0.10 -0.04 3.93 3.74 1wbpA1 GLY 527 H 0.05 -0.02 -0.34 -0.55 8.43 7.57 1wbpA1 GLY 527 HA2 0.05 -0.02 0.33 -0.51 4.01 3.85 1wbpA1 GLY 527 HA3 -0.02 0.16 0.45 -0.51 4.01 4.09 1wbpA1 TYR 528 H -0.15 0.20 0.15 -0.55 8.29 7.93 1wbpA1 TYR 528 HA 0.01 0.22 0.94 -0.75 4.56 4.98 1wbpA1 TYR 528 HB2 -0.01 -0.05 0.09 -0.04 3.06 3.04 1wbpA1 TYR 528 HB3 -0.01 -0.03 -0.20 -0.04 2.98 2.70 1wbpA1 TYR 528 HD2 -0.02 -0.03 -0.17 -0.04 7.15 6.89 1wbpA1 TYR 528 HE2 -0.17 0.01 -0.01 -0.04 6.85 6.63 1wbpA1 ASN 529 H 0.17 0.16 0.20 -0.55 8.53 8.51 1wbpA1 ASN 529 HA 0.06 0.21 0.47 -0.75 4.76 4.75 1wbpA1 ASN 529 HB2 -0.01 0.16 -0.20 -0.04 2.88 2.79 1wbpA1 ASN 529 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.76 1wbpA1 ASN 529 HD21 -0.02 0.04 0.04 -0.04 7.03 7.04 1wbpA1 ASN 529 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.72 1wbpA1 THR 530 H -0.05 0.24 0.12 -0.55 8.28 8.04 1wbpA1 THR 530 HA -0.23 -0.03 0.36 -0.75 4.39 3.72 1wbpA1 THR 530 HB -1.32 -0.02 0.13 -0.04 4.32 3.07 1wbpA1 THR 530 HG23 -0.21 0.05 0.07 -0.04 1.22 1.08 1wbpA1 PRO 531 HA 0.13 0.12 0.46 -0.51 4.44 4.64 1wbpA1 PRO 531 HB2 0.08 -0.07 -0.01 -0.04 2.28 2.24 1wbpA1 PRO 531 HB3 0.09 0.24 0.10 -0.04 2.02 2.41 1wbpA1 PRO 531 HG2 0.05 0.05 -0.10 -0.04 2.03 1.99 1wbpA1 PRO 531 HG3 0.06 0.13 -0.01 -0.04 2.03 2.16 1wbpA1 PRO 531 HD2 0.05 -0.03 -0.35 -0.04 3.68 3.30 1wbpA1 PRO 531 HD3 0.00 0.06 -0.05 -0.04 3.65 3.62 1wbpA1 ALA 532 H 0.10 0.63 -0.19 -0.55 8.40 8.38 1wbpA1 ALA 532 HA 0.10 0.02 0.43 -0.75 4.34 4.14 1wbpA1 ALA 532 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 1wbpA1 ASP 533 H 0.16 0.41 -0.20 -0.55 8.40 8.22 1wbpA1 ASP 533 HA 0.16 -0.01 0.48 -0.75 4.63 4.50 1wbpA1 ASP 533 HB2 0.43 0.24 0.20 -0.04 2.71 3.54 1wbpA1 ASP 533 HB3 0.19 0.02 0.02 -0.04 2.70 2.88 1wbpA1 ILE 534 H 0.21 0.27 -0.10 -0.55 8.25 8.08 1wbpA1 ILE 534 HA 0.09 -0.01 0.39 -0.75 4.18 3.90 1wbpA1 ILE 534 HB 0.14 0.19 0.19 -0.04 1.89 2.36 1wbpA1 ILE 534 HG12 0.22 -0.05 0.13 -0.04 1.49 1.76 1wbpA1 ILE 534 HG13 0.13 0.24 0.07 -0.04 1.21 1.61 1wbpA1 ILE 534 HG23 0.00 0.05 -0.05 -0.04 0.93 0.89 1wbpA1 ILE 534 HD13 0.09 -0.04 -0.11 -0.04 0.88 0.77 1wbpA1 TRP 535 H 0.31 0.41 -0.11 -0.55 7.97 8.03 1wbpA1 TRP 535 HA 0.01 0.23 0.41 -0.75 4.62 4.52 1wbpA1 TRP 535 HB2 0.02 0.05 0.13 -0.04 3.23 3.38 1wbpA1 TRP 535 HB3 0.04 0.04 0.14 -0.04 3.23 3.41 1wbpA1 TRP 535 HD1 0.09 0.14 -0.66 -0.04 7.22 6.75 1wbpA1 TRP 535 HE1 0.08 0.14 -0.22 -0.04 10.20 10.16 1wbpA1 TRP 535 HE3 -0.02 0.13 -0.06 -0.04 7.59 7.60 1wbpA1 TRP 535 HZ2 -0.51 0.05 -0.03 -0.04 7.44 6.91 1wbpA1 TRP 535 HZ3 -0.05 0.12 -0.26 -0.04 7.13 6.89 1wbpA1 TRP 535 HH2 -0.17 0.05 -0.01 -0.04 7.19 7.03 1wbpA1 SER 536 H 0.32 0.27 -0.30 -0.55 8.46 8.20 1wbpA1 SER 536 HA 0.41 0.10 0.52 -0.75 4.49 4.77 1wbpA1 SER 536 HB2 0.17 -0.01 0.22 -0.04 3.95 4.29 1wbpA1 SER 536 HB3 0.23 0.07 0.13 -0.04 3.93 4.33 1wbpA1 THR 537 H 0.13 0.79 0.07 -0.55 8.28 8.71 1wbpA1 THR 537 HA 0.10 -0.08 0.30 -0.75 4.39 3.95 1wbpA1 THR 537 HB 0.05 0.15 0.09 -0.04 4.32 4.57 1wbpA1 THR 537 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.15 1wbpA1 ALA 538 H -0.03 0.63 -0.36 -0.55 8.40 8.09 1wbpA1 ALA 538 HA -0.07 0.01 0.48 -0.75 4.34 4.01 1wbpA1 ALA 538 HB3 -0.31 0.05 0.01 -0.04 1.41 1.12 1wbpA1 CYS 539 H -0.06 0.54 -0.04 -0.55 8.50 8.40 1wbpA1 CYS 539 HA -0.16 -0.00 0.41 -0.75 4.58 4.07 1wbpA1 CYS 539 HB2 0.17 0.08 0.16 -0.04 2.97 3.34 1wbpA1 CYS 539 HB3 -0.06 -0.13 0.12 -0.04 2.97 2.86 1wbpA1 MET 540 H 0.19 0.52 -0.34 -0.55 8.47 8.30 1wbpA1 MET 540 HA 0.34 -0.01 0.42 -0.75 4.52 4.52 1wbpA1 MET 540 HB2 0.24 -0.02 -0.09 -0.04 2.15 2.23 1wbpA1 MET 540 HB3 0.16 0.16 0.04 -0.04 2.03 2.34 1wbpA1 MET 540 HG2 0.13 0.06 -0.41 -0.04 2.63 2.37 1wbpA1 MET 540 HG3 0.14 -0.09 -0.13 -0.04 2.56 2.44 1wbpA1 MET 540 HE3 0.05 0.03 -0.13 -0.04 2.10 2.01 1wbpA1 ALA 541 H 0.15 0.68 -0.08 -0.55 8.40 8.60 1wbpA1 ALA 541 HA 0.22 -0.04 0.35 -0.75 4.34 4.11 1wbpA1 ALA 541 HB3 0.27 0.05 0.11 -0.04 1.41 1.80 1wbpA1 PHE 542 H 0.20 0.62 -0.26 -0.55 8.34 8.35 1wbpA1 PHE 542 HA 0.22 0.00 0.33 -0.75 4.62 4.42 1wbpA1 PHE 542 HB2 -0.32 0.01 0.06 -0.04 3.15 2.86 1wbpA1 PHE 542 HB3 -0.18 0.09 0.11 -0.04 3.06 3.05 1wbpA1 PHE 542 HD2 -0.37 0.02 -0.22 -0.04 7.28 6.67 1wbpA1 PHE 542 HE2 -0.40 0.03 -0.24 -0.04 7.38 6.73 1wbpA1 PHE 542 HZ -0.51 0.01 -0.12 -0.04 7.32 6.66 1wbpA1 GLU 543 H 0.20 0.37 -0.25 -0.55 8.60 8.37 1wbpA1 GLU 543 HA -0.02 0.25 0.42 -0.75 4.29 4.19 1wbpA1 GLU 543 HB2 0.18 0.01 0.15 -0.04 2.09 2.38 1wbpA1 GLU 543 HB3 0.18 0.03 0.13 -0.04 1.99 2.29 1wbpA1 GLU 543 HG2 0.06 -0.07 -0.32 -0.04 2.34 1.97 1wbpA1 GLU 543 HG3 -0.02 0.05 -0.51 -0.04 2.34 1.82 1wbpA1 LEU 544 H 0.11 0.65 -0.15 -0.55 8.37 8.43 1wbpA1 LEU 544 HA 0.06 -0.04 0.46 -0.75 4.35 4.08 1wbpA1 LEU 544 HB2 0.10 0.17 0.10 -0.04 1.64 1.97 1wbpA1 LEU 544 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 1wbpA1 LEU 544 HG 0.11 0.11 -0.11 -0.04 1.64 1.71 1wbpA1 LEU 544 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1wbpA1 LEU 544 HD23 0.07 -0.04 -0.05 -0.04 0.89 0.83 1wbpA1 ALA 545 H 0.05 0.43 -0.23 -0.55 8.40 8.10 1wbpA1 ALA 545 HA 0.03 0.13 0.50 -0.75 4.34 4.24 1wbpA1 ALA 545 HB3 0.16 -0.01 0.07 -0.04 1.41 1.59 1wbpA1 THR 546 H -0.21 0.31 -0.03 -0.55 8.28 7.79 1wbpA1 THR 546 HA 0.03 0.30 0.99 -0.75 4.39 4.94 1wbpA1 THR 546 HB -0.70 0.00 0.02 -0.04 4.32 3.60 1wbpA1 THR 546 HG23 -1.09 -0.01 -0.07 -0.04 1.22 0.01 1wbpA1 GLY 547 H -0.05 0.42 -0.08 -0.55 8.43 8.18 1wbpA1 GLY 547 HA2 0.06 -0.11 0.17 -0.51 4.01 3.62 1wbpA1 GLY 547 HA3 0.09 0.28 0.03 -0.51 4.01 3.89 1wbpA1 ASP 548 H -0.06 0.03 -0.40 -0.55 8.40 7.41 1wbpA1 ASP 548 HA -0.06 0.14 0.80 -0.75 4.63 4.76 1wbpA1 ASP 548 HB2 0.20 -0.01 -0.13 -0.04 2.71 2.72 1wbpA1 ASP 548 HB3 0.24 0.06 -0.07 -0.04 2.70 2.89 1wbpA1 TYR 549 H 0.03 0.12 0.04 -0.55 8.29 7.93 1wbpA1 TYR 549 HA 0.02 0.05 0.42 -0.75 4.56 4.29 1wbpA1 TYR 549 HB2 0.01 0.01 -0.13 -0.04 3.06 2.91 1wbpA1 TYR 549 HB3 -0.06 0.02 -0.27 -0.04 2.98 2.63 1wbpA1 TYR 549 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.05 1wbpA1 TYR 549 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 1wbpA1 LEU 550 H -0.01 0.16 0.15 -0.55 8.37 8.13 1wbpA1 LEU 550 HA -0.88 0.11 0.44 -0.75 4.35 3.26 1wbpA1 LEU 550 HB2 -0.53 0.02 0.16 -0.04 1.64 1.24 1wbpA1 LEU 550 HB3 -0.59 0.01 0.16 -0.04 1.64 1.17 1wbpA1 LEU 550 HG -2.10 0.02 -0.22 -0.04 1.64 -0.70 1wbpA1 LEU 550 HD13 -1.67 -0.00 0.02 -0.04 0.93 -0.77 1wbpA1 LEU 550 HD23 -0.77 0.00 -0.08 -0.04 0.89 -0.00 1wbpA1 PHE 551 H -0.09 0.12 -0.03 -0.55 8.34 7.78 1wbpA1 PHE 551 HA 0.00 0.19 0.80 -0.75 4.62 4.85 1wbpA1 PHE 551 HB2 0.10 0.09 0.14 -0.04 3.15 3.44 1wbpA1 PHE 551 HB3 0.19 -0.02 -0.06 -0.04 3.06 3.12 1wbpA1 PHE 551 HD2 0.10 0.05 -0.08 -0.04 7.28 7.31 1wbpA1 PHE 551 HE2 -0.18 0.05 -0.12 -0.04 7.38 7.09 1wbpA1 PHE 551 HZ -0.19 0.01 -0.05 -0.04 7.32 7.04 1wbpA1 GLU 552 H 0.13 0.24 -0.11 -0.55 8.60 8.31 1wbpA1 GLU 552 HA -0.23 0.14 0.85 -0.75 4.29 4.30 1wbpA1 GLU 552 HB2 0.17 -0.05 -0.11 -0.04 2.09 2.05 1wbpA1 GLU 552 HB3 0.15 0.04 0.08 -0.04 1.99 2.22 1wbpA1 GLU 552 HG2 0.04 0.06 -0.08 -0.04 2.34 2.31 1wbpA1 GLU 552 HG3 -0.05 -0.04 -0.00 -0.04 2.34 2.21 1wbpA1 PRO 553 HA 0.09 0.11 0.42 -0.51 4.44 4.55 1wbpA1 PRO 553 HB2 -0.04 0.05 -0.13 -0.04 2.28 2.12 1wbpA1 PRO 553 HB3 0.03 0.03 -0.23 -0.04 2.02 1.81 1wbpA1 PRO 553 HG2 -0.30 -0.03 -0.11 -0.04 2.03 1.55 1wbpA1 PRO 553 HG3 -0.61 0.05 -0.11 -0.04 2.03 1.32 1wbpA1 PRO 553 HD2 -0.32 0.12 0.01 -0.04 3.68 3.45 1wbpA1 PRO 553 HD3 -0.15 0.12 -0.36 -0.04 3.65 3.22 1wbpA1 HIS 554 H 0.18 0.25 0.14 -0.55 8.41 8.43 1wbpA1 HIS 554 HA -0.01 0.07 0.68 -0.75 4.63 4.62 1wbpA1 HIS 554 HB2 0.08 -0.03 0.03 -0.04 3.26 3.30 1wbpA1 HIS 554 HB3 0.02 0.10 0.03 -0.04 3.20 3.30 1wbpA1 HIS 554 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.88 1wbpA1 HIS 554 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 1wbpA1 SER 555 H 0.01 0.09 0.08 -0.55 8.46 8.09 1wbpA1 SER 555 HA -0.07 0.10 -0.01 -0.75 4.49 3.75 1wbpA1 SER 555 HB2 -0.13 0.12 0.12 -0.04 3.95 4.02 1wbpA1 SER 555 HB3 -0.06 -0.17 0.07 -0.04 3.93 3.73 1wbpA1 GLY 556 H -0.51 0.72 0.20 -0.55 8.43 8.29 1wbpA1 GLY 556 HA2 -0.28 0.12 0.52 -0.51 4.01 3.86 1wbpA1 GLY 556 HA3 -0.92 -0.03 0.27 -0.51 4.01 2.82 1wbpA1 GLU 557 H -0.13 0.14 0.12 -0.55 8.60 8.19 1wbpA1 GLU 557 HA -0.07 0.07 0.36 -0.75 4.29 3.90 1wbpA1 GLU 557 HB2 0.00 -0.10 0.17 -0.04 2.09 2.13 1wbpA1 GLU 557 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 1wbpA1 GLU 557 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 1wbpA1 GLU 557 HG3 -0.02 -0.01 0.12 -0.04 2.34 2.38 1wbpA1 GLU 558 H 0.01 -0.01 -0.08 -0.55 8.60 7.97 1wbpA1 GLU 558 HA 0.08 0.18 0.63 -0.75 4.29 4.43 1wbpA1 GLU 558 HB2 0.29 -0.03 0.06 -0.04 2.09 2.37 1wbpA1 GLU 558 HB3 0.28 0.03 0.04 -0.04 1.99 2.29 1wbpA1 GLU 558 HG2 0.09 -0.10 0.04 -0.04 2.34 2.33 1wbpA1 GLU 558 HG3 0.11 0.05 0.04 -0.04 2.34 2.50 1wbpA1 TYR 559 H -0.06 -0.03 -0.10 -0.55 8.29 7.56 1wbpA1 TYR 559 HA -0.16 0.21 0.89 -0.75 4.56 4.74 1wbpA1 TYR 559 HB2 -0.01 -0.07 0.07 -0.04 3.06 3.01 1wbpA1 TYR 559 HB3 0.08 -0.03 -0.08 -0.04 2.98 2.91 1wbpA1 TYR 559 HD2 0.03 0.05 -0.06 -0.04 7.15 7.13 1wbpA1 TYR 559 HE2 0.03 0.18 -0.03 -0.04 6.85 6.99 1wbpA1 THR 560 H 0.04 0.08 0.19 -0.55 8.28 8.04 1wbpA1 THR 560 HA -0.06 0.25 0.62 -0.75 4.39 4.44 1wbpA1 THR 560 HB 0.00 0.04 0.20 -0.04 4.32 4.52 1wbpA1 THR 560 HG23 -0.00 0.07 0.09 -0.04 1.22 1.34 1wbpA1 ARG 561 H -0.03 0.23 0.16 -0.55 8.46 8.28 1wbpA1 ARG 561 HA 0.04 0.22 0.15 -0.75 4.34 4.00 1wbpA1 ARG 561 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.83 1wbpA1 ARG 561 HB3 -0.05 0.03 0.02 -0.04 1.80 1.76 1wbpA1 ARG 561 HG2 -0.10 0.00 -0.27 -0.04 1.67 1.26 1wbpA1 ARG 561 HG3 -0.08 -0.02 -0.36 -0.04 1.67 1.17 1wbpA1 ARG 561 HD2 -0.10 0.00 -0.10 -0.04 3.22 2.98 1wbpA1 ARG 561 HD3 -0.17 0.08 -0.13 -0.04 3.22 2.96 1wbpA1 ASP 562 H -0.03 0.07 -0.09 -0.55 8.40 7.80 1wbpA1 ASP 562 HA -0.09 0.16 0.37 -0.75 4.63 4.32 1wbpA1 ASP 562 HB2 -0.00 -0.06 0.04 -0.04 2.71 2.65 1wbpA1 ASP 562 HB3 -0.42 0.09 -0.10 -0.04 2.70 2.23 1wbpA1 GLU 563 H -0.05 0.03 -0.45 -0.55 8.60 7.58 1wbpA1 GLU 563 HA -0.42 0.12 0.41 -0.75 4.29 3.64 1wbpA1 GLU 563 HB2 0.08 -0.05 0.12 -0.04 2.09 2.19 1wbpA1 GLU 563 HB3 0.12 0.10 0.07 -0.04 1.99 2.23 1wbpA1 GLU 563 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 1wbpA1 GLU 563 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 1wbpA1 ASP 564 H 0.12 0.39 -0.18 -0.55 8.40 8.19 1wbpA1 ASP 564 HA -0.06 0.01 0.30 -0.75 4.63 4.13 1wbpA1 ASP 564 HB2 0.31 0.09 0.11 -0.04 2.71 3.18 1wbpA1 ASP 564 HB3 0.15 0.02 0.02 -0.04 2.70 2.85 1wbpA1 HIS 565 H 0.02 0.26 -0.73 -0.55 8.41 7.41 1wbpA1 HIS 565 HA -0.08 0.04 0.37 -0.75 4.63 4.20 1wbpA1 HIS 565 HB2 -0.12 0.07 0.02 -0.04 3.26 3.19 1wbpA1 HIS 565 HB3 -0.20 0.11 0.04 -0.04 3.20 3.10 1wbpA1 HIS 565 HD2 -0.13 -0.08 0.01 -0.04 6.97 6.73 1wbpA1 HIS 565 HE1 -0.08 0.21 -0.03 -0.04 7.75 7.80 1wbpA1 ILE 566 H -0.20 0.41 -0.18 -0.55 8.25 7.72 1wbpA1 ILE 566 HA -0.28 0.07 0.45 -0.75 4.18 3.67 1wbpA1 ILE 566 HB -0.24 0.05 0.13 -0.04 1.89 1.79 1wbpA1 ILE 566 HG12 -0.37 -0.04 -0.04 -0.04 1.49 1.00 1wbpA1 ILE 566 HG13 -0.47 0.42 0.13 -0.04 1.21 1.25 1wbpA1 ILE 566 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1wbpA1 ILE 566 HD13 -0.65 -0.03 -0.10 -0.04 0.88 0.05 1wbpA1 ALA 567 H -0.08 0.67 -0.02 -0.55 8.40 8.41 1wbpA1 ALA 567 HA 0.00 -0.00 0.31 -0.75 4.34 3.90 1wbpA1 ALA 567 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1wbpA1 LEU 568 H -0.00 0.42 -0.53 -0.55 8.37 7.72 1wbpA1 LEU 568 HA 0.10 0.06 0.52 -0.75 4.35 4.28 1wbpA1 LEU 568 HB2 0.14 0.12 0.05 -0.04 1.64 1.92 1wbpA1 LEU 568 HB3 0.30 0.00 -0.03 -0.04 1.64 1.88 1wbpA1 LEU 568 HG 0.09 0.11 0.00 -0.04 1.64 1.80 1wbpA1 LEU 568 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.86 1wbpA1 LEU 568 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.92 1wbpA1 ILE 569 H -0.14 0.33 -0.25 -0.55 8.25 7.65 1wbpA1 ILE 569 HA -0.17 0.05 0.37 -0.75 4.18 3.68 1wbpA1 ILE 569 HB -0.18 0.09 0.18 -0.04 1.89 1.94 1wbpA1 ILE 569 HG12 -0.92 -0.03 0.01 -0.04 1.49 0.50 1wbpA1 ILE 569 HG13 -0.62 0.57 0.16 -0.04 1.21 1.28 1wbpA1 ILE 569 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 1wbpA1 ILE 569 HD13 -0.65 -0.05 -0.10 -0.04 0.88 0.04 1wbpA1 ILE 570 H -0.00 0.43 -0.35 -0.55 8.25 7.78 1wbpA1 ILE 570 HA 0.03 0.24 0.33 -0.75 4.18 4.03 1wbpA1 ILE 570 HB 0.03 0.07 0.01 -0.04 1.89 1.96 1wbpA1 ILE 570 HG12 0.02 0.06 -0.24 -0.04 1.49 1.29 1wbpA1 ILE 570 HG13 0.02 0.17 -0.10 -0.04 1.21 1.25 1wbpA1 ILE 570 HG23 0.02 -0.02 -0.41 -0.04 0.93 0.49 1wbpA1 ILE 570 HD13 0.10 -0.03 -0.11 -0.04 0.88 0.80 1wbpA1 GLU 571 H 0.05 0.58 -0.08 -0.55 8.60 8.60 1wbpA1 GLU 571 HA 0.06 -0.06 0.25 -0.75 4.29 3.79 1wbpA1 GLU 571 HB2 0.10 0.09 0.08 -0.04 2.09 2.32 1wbpA1 GLU 571 HB3 0.10 0.07 -0.05 -0.04 1.99 2.08 1wbpA1 GLU 571 HG2 0.03 -0.18 -0.14 -0.04 2.34 2.01 1wbpA1 GLU 571 HG3 0.04 0.61 0.16 -0.04 2.34 3.10 1wbpA1 LEU 572 H 0.11 0.15 -0.89 -0.55 8.37 7.19 1wbpA1 LEU 572 HA 0.06 0.41 0.92 -0.75 4.35 4.98 1wbpA1 LEU 572 HB2 0.12 0.03 0.01 -0.04 1.64 1.75 1wbpA1 LEU 572 HB3 0.21 0.08 0.07 -0.04 1.64 1.95 1wbpA1 LEU 572 HG -0.09 -0.08 -0.15 -0.04 1.64 1.29 1wbpA1 LEU 572 HD13 -0.21 0.01 -0.05 -0.04 0.93 0.65 1wbpA1 LEU 572 HD23 -0.25 0.00 -0.06 -0.04 0.89 0.54 1wbpA1 LEU 573 H 0.07 0.44 0.07 -0.55 8.37 8.39 1wbpA1 LEU 573 HA 0.00 0.09 1.00 -0.75 4.35 4.68 1wbpA1 LEU 573 HB2 0.07 0.11 0.15 -0.04 1.64 1.93 1wbpA1 LEU 573 HB3 0.02 -0.07 0.24 -0.04 1.64 1.79 1wbpA1 LEU 573 HG 0.07 -0.02 -0.07 -0.04 1.64 1.57 1wbpA1 LEU 573 HD13 -0.02 0.05 0.08 -0.04 0.93 1.00 1wbpA1 LEU 573 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 1wbpA1 GLY 574 H 0.04 0.67 0.02 -0.55 8.43 8.62 1wbpA1 GLY 574 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 1wbpA1 GLY 574 HA3 0.01 0.02 0.35 -0.51 4.01 3.89 1wbpA1 LYS 575 H 0.00 0.04 0.09 -0.55 8.42 7.99 1wbpA1 LYS 575 HA -0.02 -0.06 0.32 -0.75 4.32 3.80 1wbpA1 LYS 575 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.89 1wbpA1 LYS 575 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 1wbpA1 LYS 575 HG2 -0.08 0.16 -0.33 -0.04 1.46 1.17 1wbpA1 LYS 575 HG3 -0.08 0.00 0.05 -0.04 1.46 1.39 1wbpA1 LYS 575 HD2 -0.04 -0.05 -0.10 -0.04 1.69 1.46 1wbpA1 LYS 575 HD3 -0.06 0.04 -0.06 -0.04 1.68 1.55 1wbpA1 LYS 575 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1wbpA1 LYS 575 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1wbpA1 VAL 576 H -0.12 0.07 0.13 -0.55 8.24 7.78 1wbpA1 VAL 576 HA -0.04 0.27 0.69 -0.75 4.13 4.29 1wbpA1 VAL 576 HB -0.29 -0.02 0.04 -0.04 2.12 1.81 1wbpA1 VAL 576 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 1wbpA1 VAL 576 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 1wbpA1 PRO 577 HA -0.05 0.06 0.45 -0.51 4.44 4.39 1wbpA1 PRO 577 HB2 -0.03 -0.12 0.10 -0.04 2.28 2.19 1wbpA1 PRO 577 HB3 -0.02 0.02 0.12 -0.04 2.02 2.09 1wbpA1 PRO 577 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 1wbpA1 PRO 577 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 1wbpA1 PRO 577 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 1wbpA1 PRO 577 HD3 -0.02 0.42 0.30 -0.04 3.65 4.31 1wbpA1 ARG 578 H -0.05 0.18 0.23 -0.55 8.46 8.26 1wbpA1 ARG 578 HA -0.10 0.15 0.53 -0.75 4.34 4.17 1wbpA1 ARG 578 HB2 -0.06 0.10 0.18 -0.04 1.90 2.08 1wbpA1 ARG 578 HB3 -0.04 -0.04 0.13 -0.04 1.80 1.81 1wbpA1 ARG 578 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.48 1wbpA1 ARG 578 HG3 -0.05 0.01 0.10 -0.04 1.67 1.68 1wbpA1 ARG 578 HD2 -0.04 0.10 0.07 -0.04 3.22 3.31 1wbpA1 ARG 578 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 1wbpA1 LYS 579 H -0.03 0.06 -0.12 -0.55 8.42 7.78 1wbpA1 LYS 579 HA -0.02 0.12 0.33 -0.75 4.32 4.01 1wbpA1 LYS 579 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 1wbpA1 LYS 579 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1wbpA1 LYS 579 HG2 -0.02 -0.10 -0.04 -0.04 1.46 1.27 1wbpA1 LYS 579 HG3 -0.01 0.09 -0.48 -0.04 1.46 1.02 1wbpA1 LYS 579 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 1wbpA1 LYS 579 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1wbpA1 LYS 579 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1wbpA1 LYS 579 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.87 1wbpA1 LEU 580 H -0.03 0.07 -0.51 -0.55 8.37 7.36 1wbpA1 LEU 580 HA -0.01 0.11 0.47 -0.75 4.35 4.17 1wbpA1 LEU 580 HB2 -0.01 -0.09 0.03 -0.04 1.64 1.53 1wbpA1 LEU 580 HB3 -0.03 0.15 0.06 -0.04 1.64 1.79 1wbpA1 LEU 580 HG 0.00 -0.02 -0.15 -0.04 1.64 1.42 1wbpA1 LEU 580 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1wbpA1 LEU 580 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1wbpA1 ILE 581 H -0.05 0.55 -0.03 -0.55 8.25 8.16 1wbpA1 ILE 581 HA 0.09 -0.04 0.31 -0.75 4.18 3.78 1wbpA1 ILE 581 HB -0.08 0.06 0.13 -0.04 1.89 1.97 1wbpA1 ILE 581 HG12 -0.30 -0.12 -0.03 -0.04 1.49 1.00 1wbpA1 ILE 581 HG13 -0.17 0.45 -0.04 -0.04 1.21 1.41 1wbpA1 ILE 581 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 1wbpA1 ILE 581 HD13 -0.60 -0.02 -0.04 -0.04 0.88 0.19 1wbpA1 VAL 582 H -0.01 0.52 -0.17 -0.55 8.24 8.03 1wbpA1 VAL 582 HA 0.02 0.01 0.32 -0.75 4.13 3.73 1wbpA1 VAL 582 HB -0.00 -0.04 0.03 -0.04 2.12 2.06 1wbpA1 VAL 582 HG13 -0.01 0.08 0.04 -0.04 0.97 1.04 1wbpA1 VAL 582 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1wbpA1 ALA 583 H 0.00 0.22 -0.61 -0.55 8.40 7.47 1wbpA1 ALA 583 HA -0.01 0.01 0.48 -0.75 4.34 4.07 1wbpA1 ALA 583 HB3 -0.01 0.02 0.15 -0.04 1.41 1.54 1wbpA1 GLY 584 H 0.04 0.35 -0.12 -0.55 8.43 8.16 1wbpA1 GLY 584 HA2 0.01 0.04 0.13 -0.51 4.01 3.68 1wbpA1 GLY 584 HA3 0.08 -0.15 0.25 -0.51 4.01 3.68 1wbpA1 LYS 585 H -0.13 0.63 0.41 -0.55 8.42 8.78 1wbpA1 LYS 585 HA -0.11 0.11 0.51 -0.75 4.32 4.08 1wbpA1 LYS 585 HB2 -0.26 -0.08 0.19 -0.04 1.87 1.67 1wbpA1 LYS 585 HB3 -0.20 0.06 0.24 -0.04 1.79 1.86 1wbpA1 LYS 585 HG2 -0.43 0.11 0.24 -0.04 1.46 1.34 1wbpA1 LYS 585 HG3 -1.05 0.01 0.03 -0.04 1.46 0.40 1wbpA1 LYS 585 HD2 -1.41 -0.05 -0.02 -0.04 1.69 0.17 1wbpA1 LYS 585 HD3 -0.63 -0.03 -0.04 -0.04 1.68 0.94 1wbpA1 LYS 585 HE2 -0.20 0.02 0.05 -0.04 2.99 2.83 1wbpA1 LYS 585 HE3 -0.21 -0.01 0.04 -0.04 2.99 2.77 1wbpA1 TYR 586 H 0.00 0.52 -0.06 -0.55 8.29 8.20 1wbpA1 TYR 586 HA -0.08 0.19 0.89 -0.75 4.56 4.80 1wbpA1 TYR 586 HB2 0.10 0.06 0.01 -0.04 3.06 3.19 1wbpA1 TYR 586 HB3 -0.08 -0.09 0.09 -0.04 2.98 2.86 1wbpA1 TYR 586 HD2 0.00 0.04 -0.20 -0.04 7.15 6.95 1wbpA1 TYR 586 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1wbpA1 SER 587 H 0.10 0.30 -0.24 -0.55 8.46 8.07 1wbpA1 SER 587 HA 0.19 -0.07 0.35 -0.75 4.49 4.21 1wbpA1 SER 587 HB2 0.13 0.09 0.03 -0.04 3.95 4.16 1wbpA1 SER 587 HB3 0.40 -0.11 0.01 -0.04 3.93 4.18 1wbpA1 LYS 588 H 0.00 0.23 -0.38 -0.55 8.42 7.72 1wbpA1 LYS 588 HA 0.02 0.14 0.30 -0.75 4.32 4.02 1wbpA1 LYS 588 HB2 -0.01 0.05 0.01 -0.04 1.87 1.89 1wbpA1 LYS 588 HB3 -0.04 0.01 -0.08 -0.04 1.79 1.64 1wbpA1 LYS 588 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 1wbpA1 LYS 588 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1wbpA1 LYS 588 HD2 0.03 0.04 -0.02 -0.04 1.69 1.71 1wbpA1 LYS 588 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1wbpA1 LYS 588 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 1wbpA1 LYS 588 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1wbpA1 GLU 589 H -0.38 0.58 -0.56 -0.55 8.60 7.69 1wbpA1 GLU 589 HA -0.22 0.13 0.69 -0.75 4.29 4.13 1wbpA1 GLU 589 HB2 -1.34 0.02 0.02 -0.04 2.09 0.75 1wbpA1 GLU 589 HB3 -0.50 -0.10 0.10 -0.04 1.99 1.46 1wbpA1 GLU 589 HG2 -0.19 -0.02 -0.04 -0.04 2.34 2.05 1wbpA1 GLU 589 HG3 -0.23 0.10 0.02 -0.04 2.34 2.19 1wbpA1 PHE 590 H -0.40 0.62 0.11 -0.55 8.34 8.12 1wbpA1 PHE 590 HA -0.10 0.08 0.99 -0.75 4.62 4.84 1wbpA1 PHE 590 HB2 -0.99 0.06 0.04 -0.04 3.15 2.22 1wbpA1 PHE 590 HB3 -0.38 -0.13 0.04 -0.04 3.06 2.55 1wbpA1 PHE 590 HD2 -0.28 -0.02 -0.09 -0.04 7.28 6.85 1wbpA1 PHE 590 HE2 -0.09 -0.04 -0.15 -0.04 7.38 7.06 1wbpA1 PHE 590 HZ -0.14 0.05 -0.08 -0.04 7.32 7.12 1wbpA1 PHE 591 H -0.05 0.58 0.20 -0.55 8.34 8.52 1wbpA1 PHE 591 HA 0.09 0.20 0.72 -0.75 4.62 4.88 1wbpA1 PHE 591 HB2 0.06 0.04 -0.06 -0.04 3.15 3.14 1wbpA1 PHE 591 HB3 0.05 0.02 -0.17 -0.04 3.06 2.92 1wbpA1 PHE 591 HD2 0.08 0.02 -0.30 -0.04 7.28 7.04 1wbpA1 PHE 591 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 1wbpA1 PHE 591 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.16 1wbpA1 THR 592 H 0.20 0.54 0.24 -0.55 8.28 8.71 1wbpA1 THR 592 HA 0.08 0.20 0.50 -0.75 4.39 4.41 1wbpA1 THR 592 HB 0.04 -0.12 0.18 -0.04 4.32 4.38 1wbpA1 THR 592 HG23 0.07 0.08 -0.05 -0.04 1.22 1.28 1wbpA1 LYS 593 H 0.03 0.13 0.13 -0.55 8.42 8.16 1wbpA1 LYS 593 HA 0.03 0.16 0.36 -0.75 4.32 4.11 1wbpA1 LYS 593 HB2 0.01 0.06 0.03 -0.04 1.87 1.92 1wbpA1 LYS 593 HB3 0.02 0.04 0.12 -0.04 1.79 1.92 1wbpA1 LYS 593 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 1wbpA1 LYS 593 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1wbpA1 LYS 593 HD2 0.01 0.09 0.09 -0.04 1.69 1.84 1wbpA1 LYS 593 HD3 0.02 -0.23 0.20 -0.04 1.68 1.64 1wbpA1 LYS 593 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1wbpA1 LYS 593 HE3 0.01 0.06 0.03 -0.04 2.99 3.04 1wbpA1 LYS 594 H 0.02 0.01 -0.09 -0.55 8.42 7.80 1wbpA1 LYS 594 HA -0.00 0.09 0.34 -0.75 4.32 4.00 1wbpA1 LYS 594 HB2 0.01 -0.13 0.04 -0.04 1.87 1.75 1wbpA1 LYS 594 HB3 -0.00 0.06 -0.07 -0.04 1.79 1.74 1wbpA1 LYS 594 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 1wbpA1 LYS 594 HG3 0.01 -0.06 0.05 -0.04 1.46 1.41 1wbpA1 LYS 594 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1wbpA1 LYS 594 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1wbpA1 LYS 594 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1wbpA1 LYS 594 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1wbpA1 GLY 595 H 0.02 -0.17 -0.33 -0.55 8.43 7.41 1wbpA1 GLY 595 HA2 -0.08 0.12 0.14 -0.51 4.01 3.67 1wbpA1 GLY 595 HA3 -0.10 0.20 0.85 -0.51 4.01 4.44 1wbpA1 ASP 596 H 0.05 -0.15 0.08 -0.55 8.40 7.83 1wbpA1 ASP 596 HA 0.04 0.22 0.90 -0.75 4.63 5.04 1wbpA1 ASP 596 HB2 0.04 -0.09 -0.01 -0.04 2.71 2.62 1wbpA1 ASP 596 HB3 0.05 0.15 0.04 -0.04 2.70 2.91 1wbpA1 LEU 597 H 0.17 0.15 0.13 -0.55 8.37 8.28 1wbpA1 LEU 597 HA 0.27 0.22 0.49 -0.75 4.35 4.58 1wbpA1 LEU 597 HB2 0.10 0.22 0.16 -0.04 1.64 2.08 1wbpA1 LEU 597 HB3 0.10 -0.19 -0.01 -0.04 1.64 1.50 1wbpA1 LEU 597 HG 0.30 -0.01 -0.01 -0.04 1.64 1.87 1wbpA1 LEU 597 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1wbpA1 LEU 597 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 1wbpA1 LYS 598 H 0.17 0.51 0.29 -0.55 8.42 8.84 1wbpA1 LYS 598 HA 0.04 0.12 0.53 -0.75 4.32 4.26 1wbpA1 LYS 598 HB2 -0.09 -0.00 -0.04 -0.04 1.87 1.69 1wbpA1 LYS 598 HB3 0.05 -0.02 0.00 -0.04 1.79 1.78 1wbpA1 LYS 598 HG2 0.20 0.41 0.17 -0.04 1.46 2.20 1wbpA1 LYS 598 HG3 0.60 -0.18 0.14 -0.04 1.46 1.97 1wbpA1 LYS 598 HD2 0.22 0.11 -0.09 -0.04 1.69 1.89 1wbpA1 LYS 598 HD3 0.10 -0.06 -0.07 -0.04 1.68 1.60 1wbpA1 LYS 598 HE2 0.08 -0.14 -0.38 -0.04 2.99 2.51 1wbpA1 LYS 598 HE3 0.08 -0.05 -0.83 -0.04 2.99 2.14 1wbpA1 HIS 599 H 0.42 0.10 0.07 -0.55 8.41 8.46 1wbpA1 HIS 599 HA 0.05 0.15 0.43 -0.75 4.63 4.50 1wbpA1 HIS 599 HB2 0.13 -0.10 0.03 -0.04 3.26 3.28 1wbpA1 HIS 599 HB3 0.15 -0.06 -0.13 -0.04 3.20 3.11 1wbpA1 HIS 599 HD2 0.07 0.00 -0.03 -0.04 6.97 6.96 1wbpA1 HIS 599 HE1 0.02 0.08 0.03 -0.04 7.75 7.83 1wbpA1 ILE 600 H 0.09 0.06 -0.32 -0.55 8.25 7.53 1wbpA1 ILE 600 HA -0.07 0.13 0.76 -0.75 4.18 4.25 1wbpA1 ILE 600 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 1wbpA1 ILE 600 HG12 -0.65 0.08 -0.14 -0.04 1.49 0.74 1wbpA1 ILE 600 HG13 -0.16 -0.14 -0.20 -0.04 1.21 0.67 1wbpA1 ILE 600 HG23 -0.13 0.02 -0.25 -0.04 0.93 0.52 1wbpA1 ILE 600 HD13 -0.34 0.01 -0.20 -0.04 0.88 0.31 1wbpA1 THR 601 H -0.02 0.11 -0.00 -0.55 8.28 7.83 1wbpA1 THR 601 HA 0.01 0.26 0.79 -0.75 4.39 4.70 1wbpA1 THR 601 HB -0.00 -0.01 -0.03 -0.04 4.32 4.23 1wbpA1 THR 601 HG23 0.00 0.04 -0.11 -0.04 1.22 1.11 1wbpA1 LYS 602 H -0.02 0.05 0.05 -0.55 8.42 7.96 1wbpA1 LYS 602 HA -0.01 0.14 0.56 -0.75 4.32 4.25 1wbpA1 LYS 602 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.96 1wbpA1 LYS 602 HB3 -0.02 0.06 0.05 -0.04 1.79 1.84 1wbpA1 LYS 602 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 1wbpA1 LYS 602 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1wbpA1 LYS 602 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1wbpA1 LYS 602 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1wbpA1 LYS 602 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.97 1wbpA1 LYS 602 HE3 -0.01 -0.03 0.07 -0.04 2.99 2.98 1wbpA1 LEU 603 H -0.01 0.32 0.19 -0.55 8.37 8.33 1wbpA1 LEU 603 HA -0.02 0.08 0.61 -0.75 4.35 4.27 1wbpA1 LEU 603 HB2 0.01 0.00 0.09 -0.04 1.64 1.69 1wbpA1 LEU 603 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 1wbpA1 LEU 603 HG 0.01 0.12 -0.11 -0.04 1.64 1.62 1wbpA1 LEU 603 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 1wbpA1 LEU 603 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 1wbpA1 LYS 604 H -0.01 0.15 0.07 -0.55 8.42 8.08 1wbpA1 LYS 604 HA -0.03 0.19 0.83 -0.75 4.32 4.56 1wbpA1 LYS 604 HB2 -0.05 -0.01 0.19 -0.04 1.87 1.95 1wbpA1 LYS 604 HB3 -0.09 0.04 0.05 -0.04 1.79 1.74 1wbpA1 LYS 604 HG2 -0.03 0.00 0.01 -0.04 1.46 1.40 1wbpA1 LYS 604 HG3 -0.06 -0.01 -0.02 -0.04 1.46 1.32 1wbpA1 LYS 604 HD2 -0.05 0.00 -0.15 -0.04 1.69 1.46 1wbpA1 LYS 604 HD3 -0.03 0.06 -1.09 -0.04 1.68 0.58 1wbpA1 LYS 604 HE2 -0.03 -0.07 -0.20 -0.04 2.99 2.65 1wbpA1 LYS 604 HE3 -0.03 0.36 -0.19 -0.04 2.99 3.10 1wbpA1 PRO 605 HA 0.09 0.14 0.57 -0.51 4.44 4.73 1wbpA1 PRO 605 HB2 0.07 0.02 -0.02 -0.04 2.28 2.31 1wbpA1 PRO 605 HB3 0.05 -0.03 0.07 -0.04 2.02 2.06 1wbpA1 PRO 605 HG2 0.02 -0.00 0.05 -0.04 2.03 2.07 1wbpA1 PRO 605 HG3 0.02 -0.00 0.04 -0.04 2.03 2.05 1wbpA1 PRO 605 HD2 -0.01 0.09 0.26 -0.04 3.68 3.99 1wbpA1 PRO 605 HD3 0.01 0.16 -0.04 -0.04 3.65 3.74 1wbpA1 TRP 606 H 0.21 1.02 0.41 -0.55 7.97 9.06 1wbpA1 TRP 606 HA -0.01 -0.02 0.61 -0.75 4.62 4.45 1wbpA1 TRP 606 HB2 -0.01 0.10 -0.22 -0.04 3.23 3.06 1wbpA1 TRP 606 HB3 -0.02 -0.01 -0.06 -0.04 3.23 3.10 1wbpA1 TRP 606 HD1 -0.02 -0.11 0.15 -0.04 7.22 7.21 1wbpA1 TRP 606 HE1 -0.04 -0.03 -0.08 -0.04 10.20 10.01 1wbpA1 TRP 606 HE3 -0.01 0.03 -0.06 -0.04 7.59 7.50 1wbpA1 TRP 606 HZ2 -0.04 -0.01 -0.10 -0.04 7.44 7.24 1wbpA1 TRP 606 HZ3 -0.03 0.02 -0.04 -0.04 7.13 7.05 1wbpA1 TRP 606 HH2 -0.06 0.04 -0.06 -0.04 7.19 7.07 1wbpA1 GLY 607 H 0.21 0.06 0.16 -0.55 8.43 8.31 1wbpA1 GLY 607 HA2 -0.00 0.42 0.90 -0.51 4.01 4.81 1wbpA1 GLY 607 HA3 0.03 -0.06 0.37 -0.51 4.01 3.84 1wbpA1 LEU 608 H -0.12 0.34 0.24 -0.55 8.37 8.28 1wbpA1 LEU 608 HA -0.34 0.12 0.38 -0.75 4.35 3.76 1wbpA1 LEU 608 HB2 -0.26 0.13 0.16 -0.04 1.64 1.62 1wbpA1 LEU 608 HB3 -0.17 -0.08 0.20 -0.04 1.64 1.56 1wbpA1 LEU 608 HG -0.28 -0.04 -0.13 -0.04 1.64 1.15 1wbpA1 LEU 608 HD13 -0.40 -0.00 0.00 -0.04 0.93 0.49 1wbpA1 LEU 608 HD23 -0.41 0.02 0.00 -0.04 0.89 0.46 1wbpA1 PHE 609 H 0.03 0.11 -0.12 -0.55 8.34 7.81 1wbpA1 PHE 609 HA -0.16 0.09 0.32 -0.75 4.62 4.12 1wbpA1 PHE 609 HB2 -0.08 0.05 0.05 -0.04 3.15 3.13 1wbpA1 PHE 609 HB3 -0.07 -0.05 0.05 -0.04 3.06 2.95 1wbpA1 PHE 609 HD2 -0.01 0.00 -0.21 -0.04 7.28 7.02 1wbpA1 PHE 609 HE2 0.04 0.05 -0.03 -0.04 7.38 7.41 1wbpA1 PHE 609 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.29 1wbpA1 GLU 610 H -0.10 0.06 -0.20 -0.55 8.60 7.80 1wbpA1 GLU 610 HA -0.45 0.04 0.44 -0.75 4.29 3.56 1wbpA1 GLU 610 HB2 -0.10 -0.01 0.17 -0.04 2.09 2.11 1wbpA1 GLU 610 HB3 0.17 0.04 0.05 -0.04 1.99 2.22 1wbpA1 GLU 610 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1wbpA1 GLU 610 HG3 0.14 -0.05 0.06 -0.04 2.34 2.46 1wbpA1 VAL 611 H -0.71 0.68 -0.16 -0.55 8.24 7.50 1wbpA1 VAL 611 HA -1.60 -0.01 0.32 -0.75 4.13 2.09 1wbpA1 VAL 611 HB -0.50 0.10 0.09 -0.04 2.12 1.77 1wbpA1 VAL 611 HG13 -0.43 -0.00 -0.12 -0.04 0.97 0.38 1wbpA1 VAL 611 HG23 -1.09 0.11 -0.13 -0.04 0.95 -0.20 1wbpA1 LEU 612 H -0.41 0.52 -0.07 -0.55 8.37 7.86 1wbpA1 LEU 612 HA -0.43 0.06 0.38 -0.75 4.35 3.60 1wbpA1 LEU 612 HB2 -0.35 0.08 0.16 -0.04 1.64 1.49 1wbpA1 LEU 612 HB3 -0.76 -0.05 0.01 -0.04 1.64 0.79 1wbpA1 LEU 612 HG -0.38 0.19 0.07 -0.04 1.64 1.48 1wbpA1 LEU 612 HD13 -0.28 -0.04 -0.01 -0.04 0.93 0.56 1wbpA1 LEU 612 HD23 -1.10 -0.00 -0.02 -0.04 0.89 -0.27 1wbpA1 VAL 613 H -0.35 0.40 -0.17 -0.55 8.24 7.56 1wbpA1 VAL 613 HA 0.04 0.09 0.42 -0.75 4.13 3.93 1wbpA1 VAL 613 HB -0.28 0.01 0.12 -0.04 2.12 1.93 1wbpA1 VAL 613 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 1wbpA1 VAL 613 HG23 -0.50 0.06 -0.03 -0.04 0.95 0.44 1wbpA1 GLU 614 H -0.12 0.87 0.13 -0.55 8.60 8.94 1wbpA1 GLU 614 HA 0.07 0.05 0.54 -0.75 4.29 4.20 1wbpA1 GLU 614 HB2 0.36 0.05 0.08 -0.04 2.09 2.54 1wbpA1 GLU 614 HB3 0.36 -0.03 0.01 -0.04 1.99 2.29 1wbpA1 GLU 614 HG2 0.12 -0.03 0.03 -0.04 2.34 2.42 1wbpA1 GLU 614 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 1wbpA1 LYS 615 H -0.08 0.52 0.03 -0.55 8.42 8.34 1wbpA1 LYS 615 HA 0.03 0.13 0.82 -0.75 4.32 4.54 1wbpA1 LYS 615 HB2 0.20 -0.10 0.06 -0.04 1.87 2.00 1wbpA1 LYS 615 HB3 -0.30 0.13 0.14 -0.04 1.79 1.72 1wbpA1 LYS 615 HG2 -0.75 0.05 -0.20 -0.04 1.46 0.51 1wbpA1 LYS 615 HG3 -0.08 -0.04 0.02 -0.04 1.46 1.32 1wbpA1 LYS 615 HD2 0.17 -0.05 -0.03 -0.04 1.69 1.74 1wbpA1 LYS 615 HD3 -0.24 0.01 -0.07 -0.04 1.68 1.34 1wbpA1 LYS 615 HE2 -0.24 0.04 -0.06 -0.04 2.99 2.68 1wbpA1 LYS 615 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1wbpA1 TYR 616 H 0.05 0.37 0.08 -0.55 8.29 8.24 1wbpA1 TYR 616 HA 0.11 0.19 0.78 -0.75 4.56 4.88 1wbpA1 TYR 616 HB2 -0.23 0.00 0.19 -0.04 3.06 2.98 1wbpA1 TYR 616 HB3 0.30 0.03 0.20 -0.04 2.98 3.47 1wbpA1 TYR 616 HD2 -0.08 0.09 -0.06 -0.04 7.15 7.05 1wbpA1 TYR 616 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 1wbpA1 GLU 617 H 0.11 0.11 -0.63 -0.55 8.60 7.64 1wbpA1 GLU 617 HA 0.13 0.25 0.32 -0.75 4.29 4.22 1wbpA1 GLU 617 HB2 0.13 0.09 -0.17 -0.04 2.09 2.10 1wbpA1 GLU 617 HB3 0.09 -0.12 0.17 -0.04 1.99 2.09 1wbpA1 GLU 617 HG2 0.06 0.04 -0.01 -0.04 2.34 2.40 1wbpA1 GLU 617 HG3 0.07 0.09 -0.17 -0.04 2.34 2.30 1wbpA1 TRP 618 H 0.38 0.44 -0.24 -0.55 7.97 8.00 1wbpA1 TRP 618 HA 0.03 0.12 0.67 -0.75 4.62 4.68 1wbpA1 TRP 618 HB2 0.02 -0.10 -0.31 -0.04 3.23 2.79 1wbpA1 TRP 618 HB3 0.05 -0.14 -0.10 -0.04 3.23 3.00 1wbpA1 TRP 618 HD1 0.09 0.58 -0.16 -0.04 7.22 7.69 1wbpA1 TRP 618 HE1 -0.05 0.12 0.03 -0.04 10.20 10.26 1wbpA1 TRP 618 HE3 0.11 -0.16 -0.36 -0.04 7.59 7.14 1wbpA1 TRP 618 HZ2 -0.19 0.16 -0.19 -0.04 7.44 7.18 1wbpA1 TRP 618 HZ3 -0.00 -0.02 -0.09 -0.04 7.13 6.97 1wbpA1 TRP 618 HH2 -0.48 -0.02 -0.04 -0.04 7.19 6.60 1wbpA1 SER 619 H 0.11 0.13 0.19 -0.55 8.46 8.34 1wbpA1 SER 619 HA 0.10 0.15 0.43 -0.75 4.49 4.41 1wbpA1 SER 619 HB2 0.07 -0.00 0.14 -0.04 3.95 4.12 1wbpA1 SER 619 HB3 0.04 0.16 0.18 -0.04 3.93 4.27 1wbpA1 GLN 620 H 0.13 0.21 0.18 -0.55 8.47 8.44 1wbpA1 GLN 620 HA 0.26 0.11 0.32 -0.75 4.36 4.29 1wbpA1 GLN 620 HB2 0.15 -0.03 0.10 -0.04 2.15 2.33 1wbpA1 GLN 620 HB3 0.28 0.03 0.02 -0.04 2.02 2.30 1wbpA1 GLN 620 HG2 0.13 0.06 0.07 -0.04 2.40 2.61 1wbpA1 GLN 620 HG3 0.12 0.02 0.09 -0.04 2.39 2.58 1wbpA1 GLN 620 HE21 0.14 0.01 -0.00 -0.04 6.97 7.07 1wbpA1 GLN 620 HE22 0.10 0.04 0.01 -0.04 7.69 7.79 1wbpA1 GLU 621 H 0.14 0.05 -0.32 -0.55 8.60 7.93 1wbpA1 GLU 621 HA 0.14 0.10 0.37 -0.75 4.29 4.14 1wbpA1 GLU 621 HB2 0.09 -0.07 0.06 -0.04 2.09 2.14 1wbpA1 GLU 621 HB3 0.09 0.08 -0.06 -0.04 1.99 2.05 1wbpA1 GLU 621 HG2 0.06 0.06 0.01 -0.04 2.34 2.42 1wbpA1 GLU 621 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 1wbpA1 GLU 622 H 0.18 0.10 -0.17 -0.55 8.60 8.17 1wbpA1 GLU 622 HA 0.25 0.08 0.44 -0.75 4.29 4.32 1wbpA1 GLU 622 HB2 0.25 0.04 0.12 -0.04 2.09 2.47 1wbpA1 GLU 622 HB3 0.17 0.05 0.00 -0.04 1.99 2.18 1wbpA1 GLU 622 HG2 0.05 -0.11 0.06 -0.04 2.34 2.30 1wbpA1 GLU 622 HG3 -0.08 0.04 0.08 -0.04 2.34 2.33 1wbpA1 ALA 623 H 0.41 0.62 -0.14 -0.55 8.40 8.74 1wbpA1 ALA 623 HA 0.34 0.04 0.36 -0.75 4.34 4.32 1wbpA1 ALA 623 HB3 0.17 0.03 -0.02 -0.04 1.41 1.54 1wbpA1 ALA 624 H 0.37 0.44 -0.41 -0.55 8.40 8.26 1wbpA1 ALA 624 HA 0.06 -0.04 0.40 -0.75 4.34 4.02 1wbpA1 ALA 624 HB3 0.06 0.06 0.09 -0.04 1.41 1.59 1wbpA1 GLY 625 H 0.26 0.40 -0.10 -0.55 8.43 8.44 1wbpA1 GLY 625 HA2 0.23 0.05 0.46 -0.51 4.01 4.24 1wbpA1 GLY 625 HA3 0.36 0.08 0.31 -0.51 4.01 4.25 1wbpA1 PHE 626 H 0.35 0.51 -0.12 -0.55 8.34 8.53 1wbpA1 PHE 626 HA -1.00 0.06 0.39 -0.75 4.62 3.31 1wbpA1 PHE 626 HB2 0.30 0.09 0.08 -0.04 3.15 3.58 1wbpA1 PHE 626 HB3 -0.10 0.04 0.09 -0.04 3.06 3.05 1wbpA1 PHE 626 HD2 -1.02 -0.01 -0.00 -0.04 7.28 6.21 1wbpA1 PHE 626 HE2 -0.37 0.03 -0.08 -0.04 7.38 6.92 1wbpA1 PHE 626 HZ -0.02 0.02 -0.44 -0.04 7.32 6.85 1wbpA1 THR 627 H 0.06 0.76 -0.01 -0.55 8.28 8.53 1wbpA1 THR 627 HA -0.29 -0.04 0.42 -0.75 4.39 3.73 1wbpA1 THR 627 HB 0.02 0.11 0.13 -0.04 4.32 4.54 1wbpA1 THR 627 HG23 -0.06 -0.04 -0.05 -0.04 1.22 1.03 1wbpA1 ASP 628 H 0.02 0.55 -0.30 -0.55 8.40 8.13 1wbpA1 ASP 628 HA 0.01 -0.02 0.41 -0.75 4.63 4.27 1wbpA1 ASP 628 HB2 0.06 0.03 0.14 -0.04 2.71 2.90 1wbpA1 ASP 628 HB3 0.20 0.11 0.10 -0.04 2.70 3.06 1wbpA1 PHE 629 H -0.08 0.28 -0.67 -0.55 8.34 7.32 1wbpA1 PHE 629 HA -0.52 0.09 0.70 -0.75 4.62 4.14 1wbpA1 PHE 629 HB2 -0.65 -0.04 0.06 -0.04 3.15 2.48 1wbpA1 PHE 629 HB3 -0.77 0.12 0.19 -0.04 3.06 2.57 1wbpA1 PHE 629 HD2 -0.79 -0.01 -0.03 -0.04 7.28 6.40 1wbpA1 PHE 629 HE2 0.08 0.07 -0.04 -0.04 7.38 7.44 1wbpA1 PHE 629 HZ 0.15 -0.01 -0.12 -0.04 7.32 7.30 1wbpA1 LEU 630 H -0.38 0.53 0.12 -0.55 8.37 8.09 1wbpA1 LEU 630 HA -0.63 0.06 0.47 -0.75 4.35 3.50 1wbpA1 LEU 630 HB2 -0.54 -0.01 0.15 -0.04 1.64 1.20 1wbpA1 LEU 630 HB3 -0.49 -0.03 -0.07 -0.04 1.64 1.00 1wbpA1 LEU 630 HG -0.98 0.10 -0.01 -0.04 1.64 0.71 1wbpA1 LEU 630 HD13 -1.16 -0.02 -0.09 -0.04 0.93 -0.38 1wbpA1 LEU 630 HD23 -0.31 -0.01 -0.03 -0.04 0.89 0.50 1wbpA1 LEU 631 H -0.27 0.39 0.06 -0.55 8.37 8.01 1wbpA1 LEU 631 HA -0.23 -0.01 0.31 -0.75 4.35 3.67 1wbpA1 LEU 631 HB2 -0.11 0.11 0.04 -0.04 1.64 1.64 1wbpA1 LEU 631 HB3 -0.11 -0.03 -0.00 -0.04 1.64 1.46 1wbpA1 LEU 631 HG -0.19 0.22 0.22 -0.04 1.64 1.84 1wbpA1 LEU 631 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.78 1wbpA1 LEU 631 HD23 -0.19 -0.04 0.06 -0.04 0.89 0.68 1wbpA1 PRO 632 HA -0.05 0.03 0.40 -0.51 4.44 4.31 1wbpA1 PRO 632 HB2 -0.10 0.08 -0.02 -0.04 2.28 2.19 1wbpA1 PRO 632 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1wbpA1 PRO 632 HG2 0.02 0.18 0.03 -0.04 2.03 2.22 1wbpA1 PRO 632 HG3 -0.02 -0.04 0.01 -0.04 2.03 1.94 1wbpA1 PRO 632 HD2 -0.24 0.31 -0.82 -0.04 3.68 2.89 1wbpA1 PRO 632 HD3 -0.12 0.08 -0.19 -0.04 3.65 3.37 1wbpA1 MET 633 H -0.26 0.69 -0.33 -0.55 8.47 8.03 1wbpA1 MET 633 HA -0.08 0.01 0.60 -0.75 4.52 4.30 1wbpA1 MET 633 HB2 -0.34 0.21 0.11 -0.04 2.15 2.08 1wbpA1 MET 633 HB3 -0.18 -0.06 0.01 -0.04 2.03 1.75 1wbpA1 MET 633 HG2 -0.19 -0.07 -0.05 -0.04 2.63 2.27 1wbpA1 MET 633 HG3 -0.37 0.04 -0.00 -0.04 2.56 2.19 1wbpA1 MET 633 HE3 -0.13 -0.02 -0.10 -0.04 2.10 1.81 1wbpA1 LEU 634 H -0.21 0.43 -0.30 -0.55 8.37 7.75 1wbpA1 LEU 634 HA -0.47 0.12 0.74 -0.75 4.35 3.99 1wbpA1 LEU 634 HB2 -0.29 0.00 0.06 -0.04 1.64 1.37 1wbpA1 LEU 634 HB3 -0.48 -0.03 0.12 -0.04 1.64 1.22 1wbpA1 LEU 634 HG -0.50 -0.00 -0.40 -0.04 1.64 0.69 1wbpA1 LEU 634 HD13 -0.43 -0.03 -0.26 -0.04 0.93 0.17 1wbpA1 LEU 634 HD23 -1.07 -0.01 -0.07 -0.04 0.89 -0.29 1wbpA1 GLU 635 H 0.02 0.16 -0.50 -0.55 8.60 7.73 1wbpA1 GLU 635 HA 0.04 0.04 0.43 -0.75 4.29 4.06 1wbpA1 GLU 635 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 1wbpA1 GLU 635 HB3 0.06 -0.14 -0.15 -0.04 1.99 1.72 1wbpA1 GLU 635 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 1wbpA1 GLU 635 HG3 0.02 0.08 -0.34 -0.04 2.34 2.06 1wbpA1 LEU 636 H 0.09 0.21 0.21 -0.55 8.37 8.34 1wbpA1 LEU 636 HA 0.19 0.04 0.34 -0.75 4.35 4.17 1wbpA1 LEU 636 HB2 0.04 -0.03 0.14 -0.04 1.64 1.75 1wbpA1 LEU 636 HB3 0.03 -0.08 0.08 -0.04 1.64 1.63 1wbpA1 LEU 636 HG 0.10 0.09 0.16 -0.04 1.64 1.95 1wbpA1 LEU 636 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1wbpA1 LEU 636 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.03 1wbpA1 ILE 637 H 0.05 0.08 -0.33 -0.55 8.25 7.50 1wbpA1 ILE 637 HA 0.02 0.23 0.82 -0.75 4.18 4.49 1wbpA1 ILE 637 HB 0.02 -0.03 0.17 -0.04 1.89 2.02 1wbpA1 ILE 637 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 1wbpA1 ILE 637 HG13 0.01 -0.05 -0.11 -0.04 1.21 1.02 1wbpA1 ILE 637 HG23 0.01 -0.04 -0.04 -0.04 0.93 0.83 1wbpA1 ILE 637 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1wbpA1 PRO 638 HA 0.07 0.10 0.30 -0.51 4.44 4.41 1wbpA1 PRO 638 HB2 0.03 0.05 -0.05 -0.04 2.28 2.27 1wbpA1 PRO 638 HB3 0.04 -0.06 0.06 -0.04 2.02 2.02 1wbpA1 PRO 638 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1wbpA1 PRO 638 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 1wbpA1 PRO 638 HD2 0.01 0.13 0.39 -0.04 3.68 4.16 1wbpA1 PRO 638 HD3 0.01 0.16 0.09 -0.04 3.65 3.86 1wbpA1 GLU 639 H 0.02 0.04 -0.35 -0.55 8.60 7.77 1wbpA1 GLU 639 HA 0.03 0.09 0.45 -0.75 4.29 4.10 1wbpA1 GLU 639 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1wbpA1 GLU 639 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 1wbpA1 GLU 639 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1wbpA1 GLU 639 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1wbpA1 LYS 640 H 0.03 0.29 -0.06 -0.55 8.42 8.12 1wbpA1 LYS 640 HA 0.02 0.06 0.54 -0.75 4.32 4.19 1wbpA1 LYS 640 HB2 0.02 -0.10 0.15 -0.04 1.87 1.91 1wbpA1 LYS 640 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.73 1wbpA1 LYS 640 HG2 0.02 0.04 0.06 -0.04 1.46 1.53 1wbpA1 LYS 640 HG3 0.01 -0.03 0.01 -0.04 1.46 1.42 1wbpA1 LYS 640 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1wbpA1 LYS 640 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1wbpA1 LYS 640 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1wbpA1 LYS 640 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1wbpA1 ARG 641 H 0.05 0.24 -0.19 -0.55 8.46 8.00 1wbpA1 ARG 641 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1wbpA1 ARG 641 HB2 0.10 0.01 -0.05 -0.04 1.90 1.91 1wbpA1 ARG 641 HB3 0.08 0.08 0.02 -0.04 1.80 1.94 1wbpA1 ARG 641 HG2 0.06 0.16 -0.00 -0.04 1.67 1.85 1wbpA1 ARG 641 HG3 0.06 -0.11 0.06 -0.04 1.67 1.64 1wbpA1 ARG 641 HD2 0.16 -0.12 0.06 -0.04 3.22 3.27 1wbpA1 ARG 641 HD3 0.18 0.07 0.05 -0.04 3.22 3.48 1wbpA1 ALA 642 H 0.00 0.56 0.24 -0.55 8.40 8.65 1wbpA1 ALA 642 HA 0.03 0.05 0.46 -0.75 4.34 4.13 1wbpA1 ALA 642 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.29 1wbpA1 THR 643 H 0.06 0.05 0.18 -0.55 8.28 8.02 1wbpA1 THR 643 HA 0.10 0.22 0.65 -0.75 4.39 4.61 1wbpA1 THR 643 HB 0.10 -0.00 0.17 -0.04 4.32 4.55 1wbpA1 THR 643 HG23 0.06 0.07 0.07 -0.04 1.22 1.39 1wbpA1 ALA 644 H 0.13 0.17 0.14 -0.55 8.40 8.29 1wbpA1 ALA 644 HA 0.05 0.14 0.42 -0.75 4.34 4.20 1wbpA1 ALA 644 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 1wbpA1 ALA 645 H 0.08 0.04 -0.05 -0.55 8.40 7.93 1wbpA1 ALA 645 HA 0.07 0.15 0.39 -0.75 4.34 4.20 1wbpA1 ALA 645 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1wbpA1 GLU 646 H 0.07 -0.02 -0.25 -0.55 8.60 7.85 1wbpA1 GLU 646 HA 0.08 0.09 0.34 -0.75 4.29 4.04 1wbpA1 GLU 646 HB2 0.07 0.03 0.09 -0.04 2.09 2.24 1wbpA1 GLU 646 HB3 0.07 0.08 0.05 -0.04 1.99 2.15 1wbpA1 GLU 646 HG2 0.06 0.05 0.04 -0.04 2.34 2.45 1wbpA1 GLU 646 HG3 0.06 -0.14 0.10 -0.04 2.34 2.33 1wbpA1 CYS 647 H 0.10 0.41 -0.37 -0.55 8.50 8.09 1wbpA1 CYS 647 HA 0.21 0.04 0.40 -0.75 4.58 4.47 1wbpA1 CYS 647 HB2 0.12 0.10 0.09 -0.04 2.97 3.24 1wbpA1 CYS 647 HB3 0.24 -0.02 0.00 -0.04 2.97 3.15 1wbpA1 LEU 648 H 0.13 0.33 -0.35 -0.55 8.37 7.93 1wbpA1 LEU 648 HA 0.15 0.06 0.46 -0.75 4.35 4.27 1wbpA1 LEU 648 HB2 0.09 0.14 0.14 -0.04 1.64 1.96 1wbpA1 LEU 648 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 1wbpA1 LEU 648 HG 0.10 0.10 0.01 -0.04 1.64 1.81 1wbpA1 LEU 648 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.78 1wbpA1 LEU 648 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.91 1wbpA1 ARG 649 H 0.14 0.30 -0.38 -0.55 8.46 7.97 1wbpA1 ARG 649 HA 0.08 0.12 0.61 -0.75 4.34 4.40 1wbpA1 ARG 649 HB2 0.09 0.10 0.06 -0.04 1.90 2.10 1wbpA1 ARG 649 HB3 0.06 -0.06 0.09 -0.04 1.80 1.85 1wbpA1 ARG 649 HG2 0.06 -0.00 -0.06 -0.04 1.67 1.63 1wbpA1 ARG 649 HG3 0.07 0.11 -0.01 -0.04 1.67 1.80 1wbpA1 ARG 649 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.20 1wbpA1 ARG 649 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 1wbpA1 HIS 650 H 0.30 0.25 -0.39 -0.55 8.41 8.02 1wbpA1 HIS 650 HA 0.14 0.06 0.46 -0.75 4.63 4.53 1wbpA1 HIS 650 HB2 0.28 0.03 0.16 -0.04 3.26 3.68 1wbpA1 HIS 650 HB3 0.40 0.06 0.12 -0.04 3.20 3.74 1wbpA1 HIS 650 HD2 0.17 0.02 0.07 -0.04 6.97 7.19 1wbpA1 HIS 650 HE1 0.28 0.04 -0.05 -0.04 7.75 7.97 1wbpA1 PRO 651 HA 0.08 0.14 0.43 -0.51 4.44 4.58 1wbpA1 PRO 651 HB2 0.06 0.07 -0.04 -0.04 2.28 2.33 1wbpA1 PRO 651 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 1wbpA1 PRO 651 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1wbpA1 PRO 651 HG3 -0.09 0.02 0.05 -0.04 2.03 1.97 1wbpA1 PRO 651 HD2 -0.85 0.06 0.23 -0.04 3.68 3.08 1wbpA1 PRO 651 HD3 -0.12 0.20 0.21 -0.04 3.65 3.90 1wbpA1 TRP 652 H 1.16 0.12 -0.27 -0.55 7.97 8.43 1wbpA1 TRP 652 HA 0.05 0.06 0.25 -0.75 4.62 4.21 1wbpA1 TRP 652 HB2 0.07 0.06 0.02 -0.04 3.23 3.34 1wbpA1 TRP 652 HB3 -0.60 0.02 -0.04 -0.04 3.23 2.57 1wbpA1 TRP 652 HD1 0.07 -0.04 -0.15 -0.04 7.22 7.06 1wbpA1 TRP 652 HE1 -0.00 -0.04 -0.09 -0.04 10.20 10.02 1wbpA1 TRP 652 HE3 -1.58 0.05 -0.20 -0.04 7.59 5.82 1wbpA1 TRP 652 HZ2 -0.54 -0.02 -0.07 -0.04 7.44 6.78 1wbpA1 TRP 652 HZ3 -0.25 0.01 -0.14 -0.04 7.13 6.71 1wbpA1 TRP 652 HH2 -0.23 -0.01 -0.17 -0.04 7.19 6.74 1wbpA1 LEU 653 H 0.08 0.24 -0.42 -0.55 8.37 7.72 1wbpA1 LEU 653 HA -0.50 -0.01 0.32 -0.75 4.35 3.40 1wbpA1 LEU 653 HB2 0.00 0.22 -0.02 -0.04 1.64 1.81 1wbpA1 LEU 653 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.53 1wbpA1 LEU 653 HG -0.05 -0.04 -0.02 -0.04 1.64 1.49 1wbpA1 LEU 653 HD13 0.16 0.01 -0.02 -0.04 0.93 1.03 1wbpA1 LEU 653 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.62 1wbpA1 ASN 654 H -0.08 0.44 -0.54 -0.55 8.53 7.81 1wbpA1 ASN 654 HA -0.14 0.16 0.89 -0.75 4.76 4.92 1wbpA1 ASN 654 HB2 -0.05 -0.08 0.17 -0.04 2.88 2.88 1wbpA1 ASN 654 HB3 -0.05 0.01 -0.06 -0.04 2.79 2.65 1wbpA1 ASN 654 HD21 0.04 0.05 -0.15 -0.04 7.03 6.92 1wbpA1 ASN 654 HD22 0.01 0.01 -0.12 -0.04 7.74 7.59 1wbpA1 SER 655 H -0.28 0.23 -0.31 -0.55 8.46 7.57 1wbpA1 SER 655 HA -0.19 0.04 0.14 -0.75 4.49 3.72 1wbpA1 SER 655 HB2 -0.11 0.08 -0.19 -0.04 3.95 3.69 1wbpA1 SER 655 HB3 -0.11 -0.05 0.04 -0.04 3.93 3.77