============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TYR 7 0.840 -17.333 0.966 -21.916 -99.200 -91.000 HIS 8 0.900 -24.169 4.879 -17.416 -99.200 -91.000 HIS 28 0.900 -22.406 5.910 -11.760 -99.200 -91.000 HIS 37 0.900 -17.397 23.038 11.162 -99.200 -91.000 TRP 60 1.040 -18.199 25.325 38.815 -99.200 -91.000 TRP6 60 1.020 -17.802 23.021 38.592 -99.200 -91.000 TRP 76 1.040 -19.183 17.970 33.721 -99.200 -91.000 TRP6 76 1.020 -19.609 18.525 35.972 -99.200 -91.000 TYR 78 0.840 -18.425 18.715 25.298 -99.200 -91.000 TYR 91 0.840 -5.511 36.452 48.674 -99.200 -91.000 PHE 95 1.000 -7.103 23.875 42.940 -99.200 -91.000 TYR 98 0.840 -6.438 23.980 37.610 -99.200 -91.000 HIS 103 0.900 -7.970 12.465 32.984 -99.200 -91.000 HIS 110 0.900 -25.276 13.021 42.067 -99.200 -91.000 PHE 111 1.000 -19.255 18.674 40.873 -99.200 -91.000 TRP 122 1.040 -14.533 26.664 60.761 -99.200 -91.000 TRP6 122 1.020 -12.763 25.320 61.534 -99.200 -91.000 HIS 125 0.900 -9.963 29.204 65.254 -99.200 -91.000 PHE 142 1.000 -11.279 33.538 51.018 -99.200 -91.000 PHE 143 1.000 -10.732 32.106 46.135 -99.200 -91.000 TRP 148 1.040 -8.063 34.275 55.526 -99.200 -91.000 TRP6 148 1.020 -7.570 35.992 54.012 -99.200 -91.000 TYR 156 0.840 -5.788 30.506 63.867 -99.200 -91.000 TYR 163 0.840 -17.987 15.299 55.488 -99.200 -91.000 TRP 175 1.040 -5.771 21.347 52.178 -99.200 -91.000 TRP6 175 1.020 -6.012 19.187 51.280 -99.200 -91.000 HIS 178 0.900 -2.578 34.650 53.866 -99.200 -91.000 HIS 179 0.900 2.258 29.837 51.205 -99.200 -91.000 TYR 190 0.840 -3.290 33.734 59.542 -99.200 -91.000 TYR 196 0.840 0.466 22.618 63.169 -99.200 -91.000 PHE 227 1.000 -7.206 28.203 47.383 -99.200 -91.000 TRP 229 1.040 -6.796 18.188 43.723 -99.200 -91.000 TRP6 229 1.020 -7.525 16.047 43.078 -99.200 -91.000 TRP 235 1.040 -19.225 3.945 53.736 -99.200 -91.000 TRP6 235 1.020 -21.244 5.042 54.289 -99.200 -91.000 PHE 240 1.000 -9.861 20.064 56.314 -99.200 -91.000 TYR 251 0.840 -21.093 25.239 50.774 -99.200 -91.000 PHE 253 1.000 -17.409 21.324 45.129 -99.200 -91.000 PHE 290 1.000 -9.664 6.838 6.676 -99.200 -91.000 HIS 291 0.900 -12.268 14.466 11.761 -99.200 -91.000 HIS 294 0.900 -9.705 21.818 15.937 -99.200 -91.000 TYR 304 0.840 -6.916 16.029 12.028 -99.200 -91.000 PHE 323 1.000 -9.029 -8.196 -16.352 -99.200 -91.000 PHE 329 1.000 -12.675 -5.776 -26.977 -99.200 -91.000 TRP 334 1.040 -22.506 1.831 -26.552 -99.200 -91.000 TRP6 334 1.020 -23.174 -0.409 -26.320 -99.200 -91.000 TRP 341 1.040 -22.345 0.794 -13.277 -99.200 -91.000 TRP6 341 1.020 -21.865 -0.192 -11.191 -99.200 -91.000 TYR 342 0.840 -20.551 -3.776 -16.363 -99.200 -91.000 TYR 344 0.840 -26.094 -8.326 -23.896 -99.200 -91.000 HIS 345 0.900 -27.418 -0.328 -30.545 -99.200 -91.000 HIS 346 0.900 -31.605 -5.469 -30.266 -99.200 -91.000 TYR 354 0.840 -28.086 2.318 -27.004 -99.200 -91.000 PHE 365 1.000 -25.751 -0.823 -6.597 -99.200 -91.000 PHE 383 1.000 -15.927 9.561 24.899 -99.200 -91.000 PHE 390 1.000 0.332 16.328 29.149 -99.200 -91.000 PHE 408 1.000 -1.401 5.823 17.095 -99.200 -91.000 TRP 412 1.040 -5.234 6.035 11.846 -99.200 -91.000 TRP6 412 1.020 -6.312 4.118 11.011 -99.200 -91.000 TYR 414 0.840 2.497 5.752 2.822 -99.200 -91.000 PHE 430 1.000 -15.966 -5.966 -9.990 -99.200 -91.000 HIS 431 0.900 -17.294 -0.632 -12.730 -99.200 -91.000 TYR 439 0.840 -16.127 -9.028 -27.582 -99.200 -91.000 PHE 458 1.000 -19.224 -10.835 -30.744 -99.200 -91.000 PHE 460 1.000 -26.191 -12.537 -34.353 -99.200 -91.000 TYR 461 0.840 -20.635 -14.911 -41.197 -99.200 -91.000 HIS 462 0.900 -27.904 -16.835 -37.123 -99.200 -91.000 TYR 477 0.840 -26.431 -18.231 -31.326 -99.200 -91.000 TYR 479 0.840 -22.727 -23.291 -33.639 -99.200 -91.000 TYR 482 0.840 -23.573 -25.549 -38.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrbB1 ASP 5 HA 0.06 0.07 0.33 -0.75 4.63 4.34 2wrbB1 ASP 5 HB2 0.05 0.20 0.09 -0.04 2.71 3.01 2wrbB1 ASP 5 HB3 -0.04 -0.02 0.09 -0.04 2.70 2.68 2wrbB1 GLN 6 H 0.15 0.37 0.35 -0.55 8.47 8.81 2wrbB1 GLN 6 HA 0.38 0.17 0.78 -0.75 4.36 4.93 2wrbB1 GLN 6 HB2 0.11 -0.01 0.11 -0.04 2.15 2.32 2wrbB1 GLN 6 HB3 0.10 0.16 -0.12 -0.04 2.02 2.12 2wrbB1 GLN 6 HG2 0.08 0.08 -0.04 -0.04 2.40 2.48 2wrbB1 GLN 6 HG3 0.13 -0.30 -0.08 -0.04 2.39 2.10 2wrbB1 GLN 6 HE21 -0.02 0.03 -0.11 -0.04 6.97 6.83 2wrbB1 GLN 6 HE22 0.10 -0.06 -0.14 -0.04 7.69 7.54 2wrbB1 ILE 7 H 0.23 0.59 0.39 -0.55 8.25 8.92 2wrbB1 ILE 7 HA 0.29 -0.06 0.81 -0.75 4.18 4.46 2wrbB1 ILE 7 HB 0.39 0.07 -0.01 -0.04 1.89 2.30 2wrbB1 ILE 7 HG12 0.35 0.02 -0.16 -0.04 1.49 1.66 2wrbB1 ILE 7 HG13 0.20 -0.01 0.02 -0.04 1.21 1.37 2wrbB1 ILE 7 HG23 0.23 0.03 0.00 -0.04 0.93 1.15 2wrbB1 ILE 7 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 2wrbB1 CYS 8 H 0.34 -0.15 0.29 -0.55 8.50 8.43 2wrbB1 CYS 8 HA 0.28 0.33 1.23 -0.75 4.58 5.67 2wrbB1 CYS 8 HB2 0.30 -0.11 0.03 -0.04 2.97 3.14 2wrbB1 CYS 8 HB3 0.44 0.20 -0.07 -0.04 2.97 3.50 2wrbB1 ILE 9 H 0.37 0.61 0.30 -0.55 8.25 8.98 2wrbB1 ILE 9 HA 0.28 0.22 1.06 -0.75 4.18 4.99 2wrbB1 ILE 9 HB 0.45 0.11 0.23 -0.04 1.89 2.64 2wrbB1 ILE 9 HG12 0.26 0.02 -0.21 -0.04 1.49 1.53 2wrbB1 ILE 9 HG13 0.19 0.01 -0.09 -0.04 1.21 1.29 2wrbB1 ILE 9 HG23 0.18 -0.03 -0.14 -0.04 0.93 0.91 2wrbB1 ILE 9 HD13 0.44 -0.04 -0.31 -0.04 0.88 0.93 2wrbB1 GLY 10 H -0.07 0.67 0.39 -0.55 8.43 8.87 2wrbB1 GLY 10 HA2 -0.73 0.21 0.85 -0.51 4.01 3.83 2wrbB1 GLY 10 HA3 -2.74 -0.00 0.24 -0.51 4.01 1.00 2wrbB1 TYR 11 H -1.41 0.27 0.26 -0.55 8.29 6.87 2wrbB1 TYR 11 HA -0.04 0.16 1.16 -0.75 4.56 5.09 2wrbB1 TYR 11 HB2 -0.02 0.05 0.16 -0.04 3.06 3.22 2wrbB1 TYR 11 HB3 0.01 -0.06 -0.01 -0.04 2.98 2.88 2wrbB1 TYR 11 HD2 -0.24 0.12 -0.13 -0.04 7.15 6.86 2wrbB1 TYR 11 HE2 -0.24 0.05 -0.09 -0.04 6.85 6.54 2wrbB1 HIS 12 H 0.24 0.76 0.40 -0.55 8.41 9.26 2wrbB1 HIS 12 HA 0.02 0.15 0.42 -0.75 4.63 4.46 2wrbB1 HIS 12 HB2 0.12 0.25 0.21 -0.04 3.26 3.81 2wrbB1 HIS 12 HB3 0.24 -0.14 0.23 -0.04 3.20 3.49 2wrbB1 HIS 12 HD2 0.54 -0.11 -0.08 -0.04 6.97 7.28 2wrbB1 HIS 12 HE1 0.06 0.04 -0.13 -0.04 7.75 7.68 2wrbB1 ALA 13 H -0.05 0.38 0.02 -0.55 8.40 8.20 2wrbB1 ALA 13 HA -0.42 -0.03 0.33 -0.75 4.34 3.47 2wrbB1 ALA 13 HB3 -0.10 0.03 -0.15 -0.04 1.41 1.16 2wrbB1 ASN 14 H -0.45 0.03 0.04 -0.55 8.53 7.61 2wrbB1 ASN 14 HA 0.02 0.26 0.79 -0.75 4.76 5.08 2wrbB1 ASN 14 HB2 0.08 -0.14 0.24 -0.04 2.88 3.01 2wrbB1 ASN 14 HB3 0.25 0.07 0.09 -0.04 2.79 3.16 2wrbB1 ASN 14 HD21 -0.27 0.25 0.06 -0.04 7.03 7.02 2wrbB1 ASN 14 HD22 0.38 0.02 0.02 -0.04 7.74 8.11 2wrbB1 ASN 15 H 0.02 0.13 0.11 -0.55 8.53 8.24 2wrbB1 ASN 15 HA -0.02 0.27 0.74 -0.75 4.76 5.00 2wrbB1 ASN 15 HB2 0.00 0.03 0.15 -0.04 2.88 3.03 2wrbB1 ASN 15 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 2wrbB1 ASN 15 HD21 0.02 -0.01 -0.00 -0.04 7.03 6.99 2wrbB1 ASN 15 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2wrbB1 SER 16 H -0.05 0.00 -0.35 -0.55 8.46 7.52 2wrbB1 SER 16 HA -0.00 0.02 0.42 -0.75 4.49 4.18 2wrbB1 SER 16 HB2 -0.04 0.05 0.18 -0.04 3.95 4.10 2wrbB1 SER 16 HB3 -0.09 0.08 0.08 -0.04 3.93 3.96 2wrbB1 THR 17 H -0.01 0.04 0.19 -0.55 8.28 7.95 2wrbB1 THR 17 HA -0.02 0.27 0.80 -0.75 4.39 4.68 2wrbB1 THR 17 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 2wrbB1 THR 17 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.09 2wrbB1 GLU 18 H -0.01 -0.02 0.05 -0.55 8.60 8.07 2wrbB1 GLU 18 HA -0.00 0.02 0.39 -0.75 4.29 3.95 2wrbB1 GLU 18 HB2 0.01 -0.04 0.07 -0.04 2.09 2.10 2wrbB1 GLU 18 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 2wrbB1 GLU 18 HG2 0.02 -0.09 -0.21 -0.04 2.34 2.03 2wrbB1 GLU 18 HG3 0.01 0.12 -0.27 -0.04 2.34 2.16 2wrbB1 LYS 19 H -0.01 0.11 0.17 -0.55 8.42 8.13 2wrbB1 LYS 19 HA -0.02 0.32 0.82 -0.75 4.32 4.69 2wrbB1 LYS 19 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.79 2wrbB1 LYS 19 HB3 -0.02 -0.06 -0.13 -0.04 1.79 1.54 2wrbB1 LYS 19 HG2 -0.02 0.22 -0.26 -0.04 1.46 1.37 2wrbB1 LYS 19 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.31 2wrbB1 LYS 19 HD2 -0.02 -0.07 -0.15 -0.04 1.69 1.41 2wrbB1 LYS 19 HD3 -0.02 -0.01 -0.62 -0.04 1.68 0.98 2wrbB1 LYS 19 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.95 2wrbB1 LYS 19 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.81 2wrbB1 VAL 20 H -0.02 0.84 0.27 -0.55 8.24 8.77 2wrbB1 VAL 20 HA -0.01 0.15 0.80 -0.75 4.13 4.31 2wrbB1 VAL 20 HB -0.01 0.12 0.08 -0.04 2.12 2.26 2wrbB1 VAL 20 HG13 -0.00 -0.03 -0.39 -0.04 0.97 0.51 2wrbB1 VAL 20 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.64 2wrbB1 ASP 21 H -0.02 0.24 0.18 -0.55 8.40 8.25 2wrbB1 ASP 21 HA -0.03 0.05 0.99 -0.75 4.63 4.89 2wrbB1 ASP 21 HB2 -0.03 -0.00 0.09 -0.04 2.71 2.72 2wrbB1 ASP 21 HB3 -0.03 0.20 0.15 -0.04 2.70 2.97 2wrbB1 THR 22 H -0.03 0.68 0.28 -0.55 8.28 8.67 2wrbB1 THR 22 HA -0.03 0.31 0.94 -0.75 4.39 4.85 2wrbB1 THR 22 HB -0.02 -0.06 0.15 -0.04 4.32 4.34 2wrbB1 THR 22 HG23 -0.02 0.03 -0.30 -0.04 1.22 0.88 2wrbB1 ILE 23 H -0.03 0.25 0.20 -0.55 8.25 8.12 2wrbB1 ILE 23 HA -0.04 0.08 0.37 -0.75 4.18 3.84 2wrbB1 ILE 23 HB -0.03 -0.08 0.16 -0.04 1.89 1.90 2wrbB1 ILE 23 HG12 -0.04 0.01 -0.34 -0.04 1.49 1.07 2wrbB1 ILE 23 HG13 -0.03 0.00 0.03 -0.04 1.21 1.17 2wrbB1 ILE 23 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.78 2wrbB1 ILE 23 HD13 -0.05 0.02 0.01 -0.04 0.88 0.82 2wrbB1 LEU 24 H -0.03 -0.05 -0.15 -0.55 8.37 7.59 2wrbB1 LEU 24 HA -0.02 0.19 0.53 -0.75 4.35 4.29 2wrbB1 LEU 24 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 2wrbB1 LEU 24 HB3 -0.03 0.05 0.02 -0.04 1.64 1.65 2wrbB1 LEU 24 HG -0.03 -0.08 0.01 -0.04 1.64 1.50 2wrbB1 LEU 24 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2wrbB1 LEU 24 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 2wrbB1 GLU 25 H -0.03 0.01 -0.11 -0.55 8.60 7.93 2wrbB1 GLU 25 HA -0.02 0.24 0.78 -0.75 4.29 4.53 2wrbB1 GLU 25 HB2 -0.03 -0.02 -0.10 -0.04 2.09 1.91 2wrbB1 GLU 25 HB3 -0.03 0.08 0.12 -0.04 1.99 2.12 2wrbB1 GLU 25 HG2 -0.03 0.10 -0.40 -0.04 2.34 1.98 2wrbB1 GLU 25 HG3 -0.03 -0.16 -0.13 -0.04 2.34 1.99 2wrbB1 ARG 26 H -0.02 0.32 0.19 -0.55 8.46 8.40 2wrbB1 ARG 26 HA -0.02 0.04 0.83 -0.75 4.34 4.43 2wrbB1 ARG 26 HB2 -0.02 -0.00 0.02 -0.04 1.90 1.86 2wrbB1 ARG 26 HB3 -0.02 0.08 0.06 -0.04 1.80 1.87 2wrbB1 ARG 26 HG2 -0.02 -0.11 -0.13 -0.04 1.67 1.37 2wrbB1 ARG 26 HG3 -0.02 0.03 -0.06 -0.04 1.67 1.58 2wrbB1 ARG 26 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.11 2wrbB1 ARG 26 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.09 2wrbB1 ASN 27 H -0.02 0.13 0.09 -0.55 8.53 8.18 2wrbB1 ASN 27 HA -0.02 0.01 0.26 -0.75 4.76 4.26 2wrbB1 ASN 27 HB2 -0.02 0.12 -0.16 -0.04 2.88 2.78 2wrbB1 ASN 27 HB3 -0.02 0.02 0.27 -0.04 2.79 3.02 2wrbB1 ASN 27 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 2wrbB1 ASN 27 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2wrbB1 VAL 28 H -0.03 0.36 -0.08 -0.55 8.24 7.95 2wrbB1 VAL 28 HA -0.03 0.14 0.61 -0.75 4.13 4.10 2wrbB1 VAL 28 HB -0.03 0.03 -0.07 -0.04 2.12 2.01 2wrbB1 VAL 28 HG13 -0.05 -0.02 -0.31 -0.04 0.97 0.56 2wrbB1 VAL 28 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.68 2wrbB1 THR 29 H -0.04 0.18 0.17 -0.55 8.28 8.05 2wrbB1 THR 29 HA -0.04 0.28 0.60 -0.75 4.39 4.48 2wrbB1 THR 29 HB -0.05 0.01 0.10 -0.04 4.32 4.34 2wrbB1 THR 29 HG23 -0.04 0.03 -0.23 -0.04 1.22 0.94 2wrbB1 VAL 30 H -0.06 0.56 0.17 -0.55 8.24 8.37 2wrbB1 VAL 30 HA -0.12 0.09 0.99 -0.75 4.13 4.33 2wrbB1 VAL 30 HB -0.10 -0.01 -0.19 -0.04 2.12 1.78 2wrbB1 VAL 30 HG13 -0.06 0.02 -0.37 -0.04 0.97 0.52 2wrbB1 VAL 30 HG23 -0.03 -0.02 -0.37 -0.04 0.95 0.50 2wrbB1 THR 31 H -0.24 0.61 0.10 -0.55 8.28 8.21 2wrbB1 THR 31 HA -0.28 0.06 0.41 -0.75 4.39 3.84 2wrbB1 THR 31 HB -0.64 -0.06 0.04 -0.04 4.32 3.62 2wrbB1 THR 31 HG23 -0.31 0.12 -0.12 -0.04 1.22 0.86 2wrbB1 HIS 32 H -0.11 0.11 0.00 -0.55 8.41 7.87 2wrbB1 HIS 32 HA 0.08 0.20 0.63 -0.75 4.63 4.78 2wrbB1 HIS 32 HB2 0.22 -0.07 -0.06 -0.04 3.26 3.31 2wrbB1 HIS 32 HB3 0.15 0.10 0.08 -0.04 3.20 3.48 2wrbB1 HIS 32 HD2 0.16 0.08 -0.05 -0.04 6.97 7.11 2wrbB1 HIS 32 HE1 0.98 0.00 -0.06 -0.04 7.75 8.63 2wrbB1 ALA 33 H 0.14 0.31 0.15 -0.55 8.40 8.44 2wrbB1 ALA 33 HA 0.09 0.08 0.84 -0.75 4.34 4.59 2wrbB1 ALA 33 HB3 0.04 0.03 -0.21 -0.04 1.41 1.23 2wrbB1 LYS 34 H 0.05 0.66 0.23 -0.55 8.42 8.82 2wrbB1 LYS 34 HA 0.05 0.14 0.89 -0.75 4.32 4.64 2wrbB1 LYS 34 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.82 2wrbB1 LYS 34 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.74 2wrbB1 LYS 34 HG2 0.05 0.00 0.05 -0.04 1.46 1.51 2wrbB1 LYS 34 HG3 0.04 -0.00 -0.04 -0.04 1.46 1.41 2wrbB1 LYS 34 HD2 0.03 -0.03 -0.14 -0.04 1.69 1.52 2wrbB1 LYS 34 HD3 0.04 0.15 -0.03 -0.04 1.68 1.79 2wrbB1 LYS 34 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 2wrbB1 LYS 34 HE3 0.03 -0.04 0.02 -0.04 2.99 2.97 2wrbB1 ASP 35 H 0.04 0.20 0.16 -0.55 8.40 8.26 2wrbB1 ASP 35 HA 0.03 0.15 0.96 -0.75 4.63 5.02 2wrbB1 ASP 35 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 2wrbB1 ASP 35 HB3 0.03 0.03 0.13 -0.04 2.70 2.85 2wrbB1 ILE 36 H 0.05 0.54 0.27 -0.55 8.25 8.55 2wrbB1 ILE 36 HA 0.06 0.21 0.94 -0.75 4.18 4.63 2wrbB1 ILE 36 HB 0.12 0.02 0.20 -0.04 1.89 2.19 2wrbB1 ILE 36 HG12 0.07 0.19 0.08 -0.04 1.49 1.80 2wrbB1 ILE 36 HG13 0.24 -0.03 -0.11 -0.04 1.21 1.26 2wrbB1 ILE 36 HG23 0.05 0.00 -0.15 -0.04 0.93 0.80 2wrbB1 ILE 36 HD13 0.10 -0.00 -0.05 -0.04 0.88 0.89 2wrbB1 LEU 37 H 0.05 0.02 -0.07 -0.55 8.37 7.83 2wrbB1 LEU 37 HA 0.13 0.32 0.89 -0.75 4.35 4.94 2wrbB1 LEU 37 HB2 0.02 0.01 -0.18 -0.04 1.64 1.44 2wrbB1 LEU 37 HB3 0.02 -0.17 -0.01 -0.04 1.64 1.44 2wrbB1 LEU 37 HG 0.04 0.05 -0.74 -0.04 1.64 0.94 2wrbB1 LEU 37 HD13 0.01 0.02 -0.47 -0.04 0.93 0.44 2wrbB1 LEU 37 HD23 -0.02 0.03 -0.54 -0.04 0.89 0.31 2wrbB1 GLU 38 H 0.11 0.96 0.32 -0.55 8.60 9.44 2wrbB1 GLU 38 HA 0.06 0.02 0.54 -0.75 4.29 4.16 2wrbB1 GLU 38 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 2wrbB1 GLU 38 HB3 0.10 0.06 0.12 -0.04 1.99 2.23 2wrbB1 GLU 38 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.23 2wrbB1 GLU 38 HG3 0.05 -0.04 -0.17 -0.04 2.34 2.14 2wrbB1 LYS 39 H 0.06 0.10 0.21 -0.55 8.42 8.24 2wrbB1 LYS 39 HA 0.10 0.06 0.76 -0.75 4.32 4.48 2wrbB1 LYS 39 HB2 0.06 0.02 0.11 -0.04 1.87 2.02 2wrbB1 LYS 39 HB3 0.05 0.06 -0.08 -0.04 1.79 1.77 2wrbB1 LYS 39 HG2 0.05 0.04 -0.07 -0.04 1.46 1.44 2wrbB1 LYS 39 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.41 2wrbB1 LYS 39 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2wrbB1 LYS 39 HD3 0.02 0.06 -0.11 -0.04 1.68 1.61 2wrbB1 LYS 39 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 2wrbB1 LYS 39 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 2wrbB1 THR 40 H 0.08 0.06 0.13 -0.55 8.28 8.00 2wrbB1 THR 40 HA 0.18 0.24 0.96 -0.75 4.39 5.02 2wrbB1 THR 40 HB 0.05 -0.03 0.06 -0.04 4.32 4.35 2wrbB1 THR 40 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 2wrbB1 HIS 41 H 0.16 0.27 0.19 -0.55 8.41 8.49 2wrbB1 HIS 41 HA -0.02 0.31 0.74 -0.75 4.63 4.91 2wrbB1 HIS 41 HB2 -0.02 -0.23 -0.19 -0.04 3.26 2.79 2wrbB1 HIS 41 HB3 -0.01 0.07 -0.37 -0.04 3.20 2.85 2wrbB1 HIS 41 HD2 0.03 -0.05 0.04 -0.04 6.97 6.94 2wrbB1 HIS 41 HE1 0.02 0.08 -0.01 -0.04 7.75 7.79 2wrbB1 ASN 42 H 0.04 0.30 0.23 -0.55 8.53 8.55 2wrbB1 ASN 42 HA -0.09 0.24 0.82 -0.75 4.76 4.97 2wrbB1 ASN 42 HB2 -0.03 0.05 0.19 -0.04 2.88 3.05 2wrbB1 ASN 42 HB3 -0.02 0.04 0.08 -0.04 2.79 2.85 2wrbB1 ASN 42 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 2wrbB1 ASN 42 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 2wrbB1 GLY 43 H -0.09 0.03 -0.28 -0.55 8.43 7.54 2wrbB1 GLY 43 HA2 0.06 0.39 0.44 -0.51 4.01 4.39 2wrbB1 GLY 43 HA3 -0.08 0.04 0.23 -0.51 4.01 3.69 2wrbB1 LYS 44 H 0.01 -0.17 -0.65 -0.55 8.42 7.05 2wrbB1 LYS 44 HA 0.00 0.23 0.94 -0.75 4.32 4.74 2wrbB1 LYS 44 HB2 -0.00 -0.14 -0.10 -0.04 1.87 1.59 2wrbB1 LYS 44 HB3 -0.00 0.07 -0.07 -0.04 1.79 1.74 2wrbB1 LYS 44 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.36 2wrbB1 LYS 44 HG3 -0.02 0.47 -0.01 -0.04 1.46 1.86 2wrbB1 LYS 44 HD2 -0.01 -0.10 -0.05 -0.04 1.69 1.49 2wrbB1 LYS 44 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 2wrbB1 LYS 44 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2wrbB1 LYS 44 HE3 -0.02 0.05 0.03 -0.04 2.99 3.00 2wrbB1 LEU 45 H 0.00 0.26 0.06 -0.55 8.37 8.15 2wrbB1 LEU 45 HA 0.04 0.15 0.66 -0.75 4.35 4.44 2wrbB1 LEU 45 HB2 0.00 0.11 -0.19 -0.04 1.64 1.52 2wrbB1 LEU 45 HB3 0.06 -0.00 -0.17 -0.04 1.64 1.49 2wrbB1 LEU 45 HG 0.01 -0.00 -0.29 -0.04 1.64 1.31 2wrbB1 LEU 45 HD13 -0.01 -0.00 -0.31 -0.04 0.93 0.57 2wrbB1 LEU 45 HD23 0.05 0.02 -0.17 -0.04 0.89 0.74 2wrbB1 CYS 46 H 0.12 0.25 -0.01 -0.55 8.50 8.32 2wrbB1 CYS 46 HA 0.03 -0.02 0.87 -0.75 4.58 4.71 2wrbB1 CYS 46 HB2 0.03 0.07 -0.36 -0.04 2.97 2.67 2wrbB1 CYS 46 HB3 0.03 0.08 -0.38 -0.04 2.97 2.65 2wrbB1 LYS 47 H 0.04 0.36 0.17 -0.55 8.42 8.43 2wrbB1 LYS 47 HA 0.08 0.12 0.53 -0.75 4.32 4.29 2wrbB1 LYS 47 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 2wrbB1 LYS 47 HB3 0.04 0.01 -0.49 -0.04 1.79 1.32 2wrbB1 LYS 47 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 2wrbB1 LYS 47 HG3 0.01 -0.07 0.06 -0.04 1.46 1.42 2wrbB1 LYS 47 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 2wrbB1 LYS 47 HD3 0.02 0.23 -0.19 -0.04 1.68 1.69 2wrbB1 LYS 47 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2wrbB1 LYS 47 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2wrbB1 LEU 48 H 0.14 0.77 0.18 -0.55 8.37 8.91 2wrbB1 LEU 48 HA 0.07 0.25 0.83 -0.75 4.35 4.74 2wrbB1 LEU 48 HB2 0.26 0.00 -0.12 -0.04 1.64 1.74 2wrbB1 LEU 48 HB3 0.23 0.01 0.08 -0.04 1.64 1.92 2wrbB1 LEU 48 HG 0.15 0.00 -0.18 -0.04 1.64 1.57 2wrbB1 LEU 48 HD13 -0.06 0.05 -0.23 -0.04 0.93 0.64 2wrbB1 LEU 48 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 2wrbB1 ASN 49 H 0.05 0.56 0.29 -0.55 8.53 8.88 2wrbB1 ASN 49 HA 0.03 0.01 0.34 -0.75 4.76 4.39 2wrbB1 ASN 49 HB2 0.07 0.21 0.06 -0.04 2.88 3.17 2wrbB1 ASN 49 HB3 0.03 -0.00 0.27 -0.04 2.79 3.04 2wrbB1 ASN 49 HD21 0.05 0.01 0.09 -0.04 7.03 7.13 2wrbB1 ASN 49 HD22 0.03 -0.01 0.09 -0.04 7.74 7.81 2wrbB1 GLY 50 H 0.04 0.06 -0.43 -0.55 8.43 7.55 2wrbB1 GLY 50 HA2 0.02 -0.04 0.20 -0.51 4.01 3.68 2wrbB1 GLY 50 HA3 0.02 0.16 0.39 -0.51 4.01 4.07 2wrbB1 ILE 51 H 0.05 0.36 -0.56 -0.55 8.25 7.56 2wrbB1 ILE 51 HA 0.03 0.22 0.81 -0.75 4.18 4.49 2wrbB1 ILE 51 HB 0.05 0.04 -0.01 -0.04 1.89 1.92 2wrbB1 ILE 51 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 2wrbB1 ILE 51 HG13 0.02 0.03 -0.19 -0.04 1.21 1.03 2wrbB1 ILE 51 HG23 0.04 0.04 -0.19 -0.04 0.93 0.78 2wrbB1 ILE 51 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 2wrbB1 PRO 52 HA -0.01 0.03 0.53 -0.51 4.44 4.47 2wrbB1 PRO 52 HB2 -0.03 0.07 -0.04 -0.04 2.28 2.23 2wrbB1 PRO 52 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.03 2wrbB1 PRO 52 HG2 0.02 0.06 0.11 -0.04 2.03 2.17 2wrbB1 PRO 52 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2wrbB1 PRO 52 HD2 0.05 0.26 0.24 -0.04 3.68 4.20 2wrbB1 PRO 52 HD3 0.03 0.20 0.32 -0.04 3.65 4.16 2wrbB1 PRO 53 HA -0.31 0.03 0.90 -0.51 4.44 4.56 2wrbB1 PRO 53 HB2 -0.66 0.01 -0.22 -0.04 2.28 1.38 2wrbB1 PRO 53 HB3 -1.91 0.00 -0.10 -0.04 2.02 -0.04 2wrbB1 PRO 53 HG2 -0.34 -0.03 -0.08 -0.04 2.03 1.54 2wrbB1 PRO 53 HG3 -0.58 0.20 -0.01 -0.04 2.03 1.60 2wrbB1 PRO 53 HD2 -0.18 0.05 0.17 -0.04 3.68 3.68 2wrbB1 PRO 53 HD3 -0.10 0.09 0.13 -0.04 3.65 3.74 2wrbB1 LEU 54 H -0.54 0.46 0.28 -0.55 8.37 8.02 2wrbB1 LEU 54 HA -0.62 0.01 0.60 -0.75 4.35 3.58 2wrbB1 LEU 54 HB2 -2.48 0.06 0.07 -0.04 1.64 -0.75 2wrbB1 LEU 54 HB3 -1.30 -0.03 0.14 -0.04 1.64 0.41 2wrbB1 LEU 54 HG -1.19 0.01 -0.34 -0.04 1.64 0.08 2wrbB1 LEU 54 HD13 -1.26 0.00 -0.02 -0.04 0.93 -0.39 2wrbB1 LEU 54 HD23 -2.37 0.00 -0.14 -0.04 0.89 -1.66 2wrbB1 GLU 55 H -0.41 0.14 0.22 -0.55 8.60 8.01 2wrbB1 GLU 55 HA -0.32 0.15 0.93 -0.75 4.29 4.30 2wrbB1 GLU 55 HB2 -0.22 -0.03 0.17 -0.04 2.09 1.97 2wrbB1 GLU 55 HB3 -0.19 -0.00 0.10 -0.04 1.99 1.85 2wrbB1 GLU 55 HG2 -0.22 0.03 -0.04 -0.04 2.34 2.07 2wrbB1 GLU 55 HG3 -0.22 0.09 0.13 -0.04 2.34 2.30 2wrbB1 LEU 56 H -0.30 0.53 0.25 -0.55 8.37 8.31 2wrbB1 LEU 56 HA -0.42 0.12 0.63 -0.75 4.35 3.92 2wrbB1 LEU 56 HB2 -0.26 0.23 0.14 -0.04 1.64 1.71 2wrbB1 LEU 56 HB3 -0.24 0.01 -0.09 -0.04 1.64 1.28 2wrbB1 LEU 56 HG -0.59 0.05 -0.29 -0.04 1.64 0.77 2wrbB1 LEU 56 HD13 -0.32 -0.04 -0.26 -0.04 0.93 0.26 2wrbB1 LEU 56 HD23 -0.92 0.00 -0.22 -0.04 0.89 -0.30 2wrbB1 GLY 57 H -0.17 0.07 -0.02 -0.55 8.43 7.75 2wrbB1 GLY 57 HA2 -0.10 0.09 0.28 -0.51 4.01 3.78 2wrbB1 GLY 57 HA3 -0.10 0.03 0.46 -0.51 4.01 3.89 2wrbB1 ASP 58 H -0.06 0.16 0.20 -0.55 8.40 8.15 2wrbB1 ASP 58 HA -0.05 0.18 0.70 -0.75 4.63 4.71 2wrbB1 ASP 58 HB2 -0.03 0.05 0.14 -0.04 2.71 2.83 2wrbB1 ASP 58 HB3 -0.02 -0.11 0.14 -0.04 2.70 2.66 2wrbB1 CYS 59 H -0.08 0.49 -0.30 -0.55 8.50 8.07 2wrbB1 CYS 59 HA -0.01 0.16 0.55 -0.75 4.58 4.52 2wrbB1 CYS 59 HB2 -0.07 0.27 0.10 -0.04 2.97 3.22 2wrbB1 CYS 59 HB3 0.01 -0.03 -0.05 -0.04 2.97 2.86 2wrbB1 SER 60 H 0.01 0.42 0.22 -0.55 8.46 8.56 2wrbB1 SER 60 HA -0.03 0.23 0.81 -0.75 4.49 4.75 2wrbB1 SER 60 HB2 0.04 -0.00 0.08 -0.04 3.95 4.03 2wrbB1 SER 60 HB3 0.00 0.16 -0.05 -0.04 3.93 4.00 2wrbB1 ILE 61 H -0.00 0.21 0.06 -0.55 8.25 7.96 2wrbB1 ILE 61 HA 0.09 0.15 0.23 -0.75 4.18 3.90 2wrbB1 ILE 61 HB -0.10 -0.07 -0.00 -0.04 1.89 1.69 2wrbB1 ILE 61 HG12 -0.17 0.06 -0.07 -0.04 1.49 1.27 2wrbB1 ILE 61 HG13 -0.13 -0.04 0.01 -0.04 1.21 1.00 2wrbB1 ILE 61 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 2wrbB1 ILE 61 HD13 -0.19 0.02 -0.12 -0.04 0.88 0.55 2wrbB1 ALA 62 H 0.09 0.04 -0.30 -0.55 8.40 7.68 2wrbB1 ALA 62 HA -0.21 0.12 0.28 -0.75 4.34 3.78 2wrbB1 ALA 62 HB3 -0.31 0.00 -0.06 -0.04 1.41 1.00 2wrbB1 GLY 63 H 0.00 -0.01 -0.25 -0.55 8.43 7.63 2wrbB1 GLY 63 HA2 0.05 0.06 0.24 -0.51 4.01 3.84 2wrbB1 GLY 63 HA3 0.05 0.14 0.30 -0.51 4.01 4.00 2wrbB1 TRP 64 H 0.19 0.60 -0.21 -0.55 7.97 8.00 2wrbB1 TRP 64 HA -0.06 0.08 0.40 -0.75 4.62 4.30 2wrbB1 TRP 64 HB2 -0.14 -0.03 -0.04 -0.04 3.23 2.98 2wrbB1 TRP 64 HB3 -0.17 0.04 0.07 -0.04 3.23 3.13 2wrbB1 TRP 64 HD1 -0.08 0.07 -0.01 -0.04 7.22 7.15 2wrbB1 TRP 64 HE1 -0.06 0.03 -0.10 -0.04 10.20 10.03 2wrbB1 TRP 64 HE3 -0.29 -0.04 -0.06 -0.04 7.59 7.16 2wrbB1 TRP 64 HZ2 -0.10 0.05 -0.11 -0.04 7.44 7.24 2wrbB1 TRP 64 HZ3 -0.42 -0.01 -0.12 -0.04 7.13 6.53 2wrbB1 TRP 64 HH2 -1.01 0.04 -0.13 -0.04 7.19 6.05 2wrbB1 LEU 65 H -0.06 0.58 -0.08 -0.55 8.37 8.26 2wrbB1 LEU 65 HA -0.75 0.06 0.18 -0.75 4.35 3.08 2wrbB1 LEU 65 HB2 -0.19 -0.01 0.04 -0.04 1.64 1.44 2wrbB1 LEU 65 HB3 -0.30 -0.02 -0.13 -0.04 1.64 1.15 2wrbB1 LEU 65 HG -0.21 0.08 -0.03 -0.04 1.64 1.44 2wrbB1 LEU 65 HD13 -0.28 -0.03 -0.17 -0.04 0.93 0.40 2wrbB1 LEU 65 HD23 -1.17 0.00 -0.12 -0.04 0.89 -0.44 2wrbB1 LEU 66 H -0.15 0.57 -0.22 -0.55 8.37 8.03 2wrbB1 LEU 66 HA -0.18 0.08 0.30 -0.75 4.35 3.79 2wrbB1 LEU 66 HB2 -0.38 0.05 -0.03 -0.04 1.64 1.23 2wrbB1 LEU 66 HB3 -1.03 -0.08 -0.08 -0.04 1.64 0.41 2wrbB1 LEU 66 HG -0.32 0.03 -0.07 -0.04 1.64 1.24 2wrbB1 LEU 66 HD13 -1.53 -0.03 -0.16 -0.04 0.93 -0.84 2wrbB1 LEU 66 HD23 -0.70 0.01 -0.16 -0.04 0.89 -0.01 2wrbB1 GLY 67 H -0.03 0.41 -0.50 -0.55 8.43 7.77 2wrbB1 GLY 67 HA2 0.03 0.20 0.27 -0.51 4.01 4.01 2wrbB1 GLY 67 HA3 0.06 -0.16 0.75 -0.51 4.01 4.15 2wrbB1 ASN 68 H 0.13 0.59 0.12 -0.55 8.53 8.82 2wrbB1 ASN 68 HA 0.05 0.05 0.49 -0.75 4.76 4.59 2wrbB1 ASN 68 HB2 0.16 0.08 0.14 -0.04 2.88 3.21 2wrbB1 ASN 68 HB3 0.08 -0.02 -0.01 -0.04 2.79 2.81 2wrbB1 ASN 68 HD21 0.03 -0.00 -0.09 -0.04 7.03 6.92 2wrbB1 ASN 68 HD22 0.07 0.29 -0.16 -0.04 7.74 7.90 2wrbB1 PRO 69 HA 0.03 0.14 0.39 -0.51 4.44 4.48 2wrbB1 PRO 69 HB2 0.00 0.02 -0.14 -0.04 2.28 2.12 2wrbB1 PRO 69 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2wrbB1 PRO 69 HG2 -0.04 0.20 -0.09 -0.04 2.03 2.07 2wrbB1 PRO 69 HG3 -0.01 0.15 -0.00 -0.04 2.03 2.12 2wrbB1 PRO 69 HD2 -0.08 0.02 0.12 -0.04 3.68 3.70 2wrbB1 PRO 69 HD3 -0.14 0.13 0.13 -0.04 3.65 3.73 2wrbB1 GLU 70 H 0.01 0.09 -0.42 -0.55 8.60 7.74 2wrbB1 GLU 70 HA 0.01 0.11 0.38 -0.75 4.29 4.04 2wrbB1 GLU 70 HB2 0.00 0.01 -0.01 -0.04 2.09 2.06 2wrbB1 GLU 70 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 2wrbB1 GLU 70 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 2wrbB1 GLU 70 HG3 0.00 -0.02 0.06 -0.04 2.34 2.35 2wrbB1 CYS 71 H 0.04 0.52 -0.85 -0.55 8.50 7.66 2wrbB1 CYS 71 HA 0.03 0.13 0.77 -0.75 4.58 4.76 2wrbB1 CYS 71 HB2 0.10 0.23 -0.03 -0.04 2.97 3.23 2wrbB1 CYS 71 HB3 0.14 -0.03 0.07 -0.04 2.97 3.10 2wrbB1 ASP 72 H 0.03 0.25 -0.29 -0.55 8.40 7.84 2wrbB1 ASP 72 HA 0.05 0.17 0.52 -0.75 4.63 4.62 2wrbB1 ASP 72 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 2wrbB1 ASP 72 HB3 0.03 -0.00 0.04 -0.04 2.70 2.72 2wrbB1 ARG 73 H 0.01 0.07 -0.18 -0.55 8.46 7.82 2wrbB1 ARG 73 HA 0.01 0.14 0.34 -0.75 4.34 4.06 2wrbB1 ARG 73 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.88 2wrbB1 ARG 73 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 2wrbB1 ARG 73 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 2wrbB1 ARG 73 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.59 2wrbB1 ARG 73 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.16 2wrbB1 ARG 73 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2wrbB1 LEU 74 H 0.03 0.21 -1.01 -0.55 8.37 7.06 2wrbB1 LEU 74 HA -0.07 0.01 0.42 -0.75 4.35 3.96 2wrbB1 LEU 74 HB2 0.11 0.16 0.01 -0.04 1.64 1.87 2wrbB1 LEU 74 HB3 -0.11 -0.08 -0.06 -0.04 1.64 1.35 2wrbB1 LEU 74 HG 0.02 0.04 -0.10 -0.04 1.64 1.55 2wrbB1 LEU 74 HD13 -0.16 -0.00 -0.00 -0.04 0.93 0.72 2wrbB1 LEU 74 HD23 -0.12 0.04 -0.21 -0.04 0.89 0.56 2wrbB1 LEU 75 H -0.10 0.08 0.16 -0.55 8.37 7.96 2wrbB1 LEU 75 HA -0.02 0.10 0.31 -0.75 4.35 3.99 2wrbB1 LEU 75 HB2 -0.09 -0.00 0.18 -0.04 1.64 1.69 2wrbB1 LEU 75 HB3 -0.10 -0.15 0.12 -0.04 1.64 1.47 2wrbB1 LEU 75 HG -0.03 0.03 0.02 -0.04 1.64 1.62 2wrbB1 LEU 75 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 2wrbB1 LEU 75 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 2wrbB1 SER 76 H -0.12 -0.04 -0.01 -0.55 8.46 7.75 2wrbB1 SER 76 HA 0.06 -0.04 0.29 -0.75 4.49 4.04 2wrbB1 SER 76 HB2 0.12 0.33 0.12 -0.04 3.95 4.48 2wrbB1 SER 76 HB3 0.26 -0.02 0.08 -0.04 3.93 4.20 2wrbB1 VAL 77 H -0.02 -0.07 0.04 -0.55 8.24 7.65 2wrbB1 VAL 77 HA 0.11 0.17 0.57 -0.75 4.13 4.22 2wrbB1 VAL 77 HB 0.20 0.02 -0.10 -0.04 2.12 2.20 2wrbB1 VAL 77 HG13 0.04 0.00 0.02 -0.04 0.97 0.99 2wrbB1 VAL 77 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 2wrbB1 PRO 78 HA 0.23 0.33 0.68 -0.51 4.44 5.17 2wrbB1 PRO 78 HB2 0.16 0.04 -0.01 -0.04 2.28 2.43 2wrbB1 PRO 78 HB3 0.16 0.01 0.12 -0.04 2.02 2.27 2wrbB1 PRO 78 HG2 0.11 0.01 0.10 -0.04 2.03 2.21 2wrbB1 PRO 78 HG3 0.12 0.08 0.09 -0.04 2.03 2.28 2wrbB1 PRO 78 HD2 0.12 0.09 0.24 -0.04 3.68 4.09 2wrbB1 PRO 78 HD3 0.11 0.13 0.26 -0.04 3.65 4.12 2wrbB1 GLU 79 H 0.17 0.18 -0.07 -0.55 8.60 8.33 2wrbB1 GLU 79 HA -0.15 0.14 0.57 -0.75 4.29 4.09 2wrbB1 GLU 79 HB2 0.04 0.17 -0.16 -0.04 2.09 2.10 2wrbB1 GLU 79 HB3 0.05 -0.13 0.07 -0.04 1.99 1.94 2wrbB1 GLU 79 HG2 -0.03 -0.07 -0.21 -0.04 2.34 2.00 2wrbB1 GLU 79 HG3 -0.10 0.17 0.23 -0.04 2.34 2.61 2wrbB1 TRP 80 H -0.53 0.27 0.16 -0.55 7.97 7.32 2wrbB1 TRP 80 HA -0.08 0.31 0.73 -0.75 4.62 4.83 2wrbB1 TRP 80 HB2 -0.20 -0.13 0.22 -0.04 3.23 3.08 2wrbB1 TRP 80 HB3 -0.16 -0.03 -0.22 -0.04 3.23 2.78 2wrbB1 TRP 80 HD1 -0.17 0.12 -0.30 -0.04 7.22 6.83 2wrbB1 TRP 80 HE1 -0.22 0.43 -0.25 -0.04 10.20 10.12 2wrbB1 TRP 80 HE3 -0.11 -0.05 -0.45 -0.04 7.59 6.93 2wrbB1 TRP 80 HZ2 -0.37 0.03 -0.09 -0.04 7.44 6.97 2wrbB1 TRP 80 HZ3 -0.09 0.21 -0.17 -0.04 7.13 7.04 2wrbB1 TRP 80 HH2 -1.69 -0.02 -0.14 -0.04 7.19 5.30 2wrbB1 SER 81 H 0.16 0.30 0.32 -0.55 8.46 8.70 2wrbB1 SER 81 HA 0.04 0.15 0.84 -0.75 4.49 4.76 2wrbB1 SER 81 HB2 0.17 -0.02 0.03 -0.04 3.95 4.08 2wrbB1 SER 81 HB3 0.09 -0.00 -0.10 -0.04 3.93 3.87 2wrbB1 TYR 82 H 0.06 0.01 0.27 -0.55 8.29 8.07 2wrbB1 TYR 82 HA 0.10 0.40 0.38 -0.75 4.56 4.68 2wrbB1 TYR 82 HB2 -0.01 0.10 0.30 -0.04 3.06 3.41 2wrbB1 TYR 82 HB3 0.05 0.08 0.18 -0.04 2.98 3.25 2wrbB1 TYR 82 HD2 -0.01 0.00 -0.20 -0.04 7.15 6.89 2wrbB1 TYR 82 HE2 -0.04 0.05 -0.13 -0.04 6.85 6.69 2wrbB1 ILE 83 H 0.13 0.43 0.32 -0.55 8.25 8.58 2wrbB1 ILE 83 HA -0.39 0.20 1.19 -0.75 4.18 4.43 2wrbB1 ILE 83 HB -0.10 -0.06 0.04 -0.04 1.89 1.72 2wrbB1 ILE 83 HG12 -0.62 -0.02 -0.12 -0.04 1.49 0.69 2wrbB1 ILE 83 HG13 0.04 0.12 -0.45 -0.04 1.21 0.87 2wrbB1 ILE 83 HG23 -0.32 -0.03 -0.36 -0.04 0.93 0.18 2wrbB1 ILE 83 HD13 -0.07 0.04 -0.34 -0.04 0.88 0.46 2wrbB1 MET 84 H -0.37 0.65 0.20 -0.55 8.47 8.41 2wrbB1 MET 84 HA -0.08 0.28 0.99 -0.75 4.52 4.95 2wrbB1 MET 84 HB2 -0.26 0.02 0.18 -0.04 2.15 2.05 2wrbB1 MET 84 HB3 -0.16 -0.01 0.07 -0.04 2.03 1.89 2wrbB1 MET 84 HG2 -0.04 0.11 -0.05 -0.04 2.63 2.61 2wrbB1 MET 84 HG3 -0.05 -0.05 -0.12 -0.04 2.56 2.31 2wrbB1 MET 84 HE3 -0.26 -0.01 -0.15 -0.04 2.10 1.63 2wrbB1 GLU 85 H -0.09 0.44 0.16 -0.55 8.60 8.56 2wrbB1 GLU 85 HA -0.14 0.17 0.78 -0.75 4.29 4.34 2wrbB1 GLU 85 HB2 -0.12 -0.05 -0.17 -0.04 2.09 1.71 2wrbB1 GLU 85 HB3 -0.07 0.04 -0.17 -0.04 1.99 1.74 2wrbB1 GLU 85 HG2 -0.08 0.04 0.11 -0.04 2.34 2.37 2wrbB1 GLU 85 HG3 -0.14 -0.02 -0.01 -0.04 2.34 2.13 2wrbB1 LYS 86 H -0.07 0.14 0.05 -0.55 8.42 7.99 2wrbB1 LYS 86 HA -0.04 0.22 0.94 -0.75 4.32 4.69 2wrbB1 LYS 86 HB2 -0.04 -0.07 -0.15 -0.04 1.87 1.57 2wrbB1 LYS 86 HB3 -0.03 0.08 -0.17 -0.04 1.79 1.63 2wrbB1 LYS 86 HG2 -0.05 0.26 -0.01 -0.04 1.46 1.62 2wrbB1 LYS 86 HG3 -0.06 0.17 -0.09 -0.04 1.46 1.44 2wrbB1 LYS 86 HD2 -0.04 -0.10 -0.07 -0.04 1.69 1.45 2wrbB1 LYS 86 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2wrbB1 LYS 86 HE2 -0.04 0.09 0.05 -0.04 2.99 3.05 2wrbB1 LYS 86 HE3 -0.05 -0.01 -0.15 -0.04 2.99 2.74 2wrbB1 GLU 87 H -0.02 0.17 -0.01 -0.55 8.60 8.19 2wrbB1 GLU 87 HA -0.01 0.05 0.70 -0.75 4.29 4.27 2wrbB1 GLU 87 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 2wrbB1 GLU 87 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 2wrbB1 GLU 87 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2wrbB1 GLU 87 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 2wrbB1 ASN 88 H 0.00 0.11 0.02 -0.55 8.53 8.12 2wrbB1 ASN 88 HA 0.00 -0.00 0.29 -0.75 4.76 4.29 2wrbB1 ASN 88 HB2 -0.00 0.20 0.28 -0.04 2.88 3.32 2wrbB1 ASN 88 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 2wrbB1 ASN 88 HD21 0.01 -0.04 -0.14 -0.04 7.03 6.82 2wrbB1 ASN 88 HD22 0.00 0.15 -0.21 -0.04 7.74 7.64 2wrbB1 PRO 89 HA -0.02 0.08 0.35 -0.51 4.44 4.34 2wrbB1 PRO 89 HB2 -0.01 -0.12 -0.27 -0.04 2.28 1.84 2wrbB1 PRO 89 HB3 -0.03 0.21 -0.46 -0.04 2.02 1.70 2wrbB1 PRO 89 HG2 -0.01 -0.11 -0.02 -0.04 2.03 1.85 2wrbB1 PRO 89 HG3 -0.03 0.09 -0.06 -0.04 2.03 1.99 2wrbB1 PRO 89 HD2 0.00 0.05 0.10 -0.04 3.68 3.79 2wrbB1 PRO 89 HD3 -0.00 -0.03 0.09 -0.04 3.65 3.67 2wrbB1 ARG 90 H -0.01 0.17 0.20 -0.55 8.46 8.27 2wrbB1 ARG 90 HA -0.00 0.07 0.32 -0.75 4.34 3.97 2wrbB1 ARG 90 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 2wrbB1 ARG 90 HB3 -0.01 -0.01 0.15 -0.04 1.80 1.88 2wrbB1 ARG 90 HG2 -0.00 -0.02 -0.21 -0.04 1.67 1.40 2wrbB1 ARG 90 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 2wrbB1 ARG 90 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2wrbB1 ARG 90 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 2wrbB1 ASP 91 H -0.00 0.43 -0.15 -0.55 8.40 8.12 2wrbB1 ASP 91 HA 0.01 0.21 0.83 -0.75 4.63 4.92 2wrbB1 ASP 91 HB2 0.01 -0.04 -0.02 -0.04 2.71 2.62 2wrbB1 ASP 91 HB3 0.02 -0.03 -0.10 -0.04 2.70 2.55 2wrbB1 GLY 92 H 0.03 0.28 -0.17 -0.55 8.43 8.02 2wrbB1 GLY 92 HA2 0.02 -0.02 0.83 -0.51 4.01 4.33 2wrbB1 GLY 92 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 2wrbB1 LEU 93 H 0.03 0.15 -0.04 -0.55 8.37 7.97 2wrbB1 LEU 93 HA 0.24 0.07 0.42 -0.75 4.35 4.32 2wrbB1 LEU 93 HB2 0.10 -0.02 0.03 -0.04 1.64 1.71 2wrbB1 LEU 93 HB3 0.23 0.36 -0.08 -0.04 1.64 2.11 2wrbB1 LEU 93 HG -0.02 -0.11 -0.07 -0.04 1.64 1.40 2wrbB1 LEU 93 HD13 0.13 0.03 -0.27 -0.04 0.93 0.78 2wrbB1 LEU 93 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.51 2wrbB1 CYS 94 H 0.19 0.27 0.10 -0.55 8.50 8.52 2wrbB1 CYS 94 HA 0.03 0.03 0.30 -0.75 4.58 4.19 2wrbB1 CYS 94 HB2 -0.06 0.32 0.12 -0.04 2.97 3.31 2wrbB1 CYS 94 HB3 -0.04 -0.08 0.10 -0.04 2.97 2.91 2wrbB1 TYR 95 H 0.20 -0.02 -0.28 -0.55 8.29 7.64 2wrbB1 TYR 95 HA 0.08 0.15 0.57 -0.75 4.56 4.60 2wrbB1 TYR 95 HB2 -0.04 -0.08 -0.06 -0.04 3.06 2.83 2wrbB1 TYR 95 HB3 0.35 -0.04 -0.05 -0.04 2.98 3.20 2wrbB1 TYR 95 HD2 0.16 0.05 -0.25 -0.04 7.15 7.08 2wrbB1 TYR 95 HE2 0.26 -0.04 -0.27 -0.04 6.85 6.75 2wrbB1 PRO 96 HA 0.09 0.03 0.21 -0.51 4.44 4.27 2wrbB1 PRO 96 HB2 0.03 0.12 -0.01 -0.04 2.28 2.39 2wrbB1 PRO 96 HB3 0.02 -0.05 0.09 -0.04 2.02 2.03 2wrbB1 PRO 96 HG2 -0.14 0.12 0.11 -0.04 2.03 2.08 2wrbB1 PRO 96 HG3 -0.08 0.02 0.01 -0.04 2.03 1.95 2wrbB1 PRO 96 HD2 -0.76 0.01 0.04 -0.04 3.68 2.94 2wrbB1 PRO 96 HD3 -0.36 0.16 0.27 -0.04 3.65 3.68 2wrbB1 GLY 97 H 0.11 0.21 0.21 -0.55 8.43 8.41 2wrbB1 GLY 97 HA2 0.12 -0.00 0.32 -0.51 4.01 3.94 2wrbB1 GLY 97 HA3 0.17 0.28 0.79 -0.51 4.01 4.75 2wrbB1 SER 98 H 0.13 0.69 0.43 -0.55 8.46 9.16 2wrbB1 SER 98 HA 0.08 0.09 0.78 -0.75 4.49 4.68 2wrbB1 SER 98 HB2 0.08 -0.11 0.02 -0.04 3.95 3.89 2wrbB1 SER 98 HB3 0.06 0.12 -0.18 -0.04 3.93 3.89 2wrbB1 PHE 99 H 0.14 0.17 0.11 -0.55 8.34 8.20 2wrbB1 PHE 99 HA 0.07 0.36 0.98 -0.75 4.62 5.28 2wrbB1 PHE 99 HB2 -0.22 -0.05 -0.19 -0.04 3.15 2.66 2wrbB1 PHE 99 HB3 -0.20 -0.13 0.09 -0.04 3.06 2.78 2wrbB1 PHE 99 HD2 -0.01 0.05 -0.25 -0.04 7.28 7.02 2wrbB1 PHE 99 HE2 -0.10 0.03 -0.17 -0.04 7.38 7.10 2wrbB1 PHE 99 HZ -0.11 0.04 -0.18 -0.04 7.32 7.02 2wrbB1 ASN 100 H 0.02 0.76 0.27 -0.55 8.53 9.04 2wrbB1 ASN 100 HA 0.16 -0.04 0.47 -0.75 4.76 4.60 2wrbB1 ASN 100 HB2 -0.03 0.04 0.17 -0.04 2.88 3.02 2wrbB1 ASN 100 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 2wrbB1 ASN 100 HD21 -0.02 0.03 -0.11 -0.04 7.03 6.89 2wrbB1 ASN 100 HD22 -0.10 -0.01 -0.10 -0.04 7.74 7.50 2wrbB1 ASP 101 H 0.17 0.11 0.20 -0.55 8.40 8.33 2wrbB1 ASP 101 HA 0.21 -0.06 0.38 -0.75 4.63 4.41 2wrbB1 ASP 101 HB2 0.16 0.17 -0.28 -0.04 2.71 2.73 2wrbB1 ASP 101 HB3 0.36 -0.04 0.21 -0.04 2.70 3.19 2wrbB1 TYR 102 H 0.35 0.10 -0.16 -0.55 8.29 8.03 2wrbB1 TYR 102 HA 0.04 0.19 0.29 -0.75 4.56 4.32 2wrbB1 TYR 102 HB2 0.13 0.30 0.02 -0.04 3.06 3.47 2wrbB1 TYR 102 HB3 0.04 -0.12 0.09 -0.04 2.98 2.96 2wrbB1 TYR 102 HD2 -0.51 0.04 -0.08 -0.04 7.15 6.55 2wrbB1 TYR 102 HE2 -0.37 0.03 -0.10 -0.04 6.85 6.37 2wrbB1 GLU 103 H 0.11 0.05 -0.05 -0.55 8.60 8.17 2wrbB1 GLU 103 HA -0.22 0.07 0.30 -0.75 4.29 3.70 2wrbB1 GLU 103 HB2 0.02 -0.10 0.05 -0.04 2.09 2.03 2wrbB1 GLU 103 HB3 -0.10 0.20 -0.10 -0.04 1.99 1.94 2wrbB1 GLU 103 HG2 0.01 -0.02 -0.28 -0.04 2.34 2.01 2wrbB1 GLU 103 HG3 -0.02 0.05 -0.20 -0.04 2.34 2.13 2wrbB1 GLU 104 H 0.09 0.03 -0.23 -0.55 8.60 7.93 2wrbB1 GLU 104 HA 0.06 0.06 0.38 -0.75 4.29 4.04 2wrbB1 GLU 104 HB2 0.35 0.08 0.02 -0.04 2.09 2.50 2wrbB1 GLU 104 HB3 0.34 0.08 -0.05 -0.04 1.99 2.31 2wrbB1 GLU 104 HG2 0.08 -0.12 0.04 -0.04 2.34 2.30 2wrbB1 GLU 104 HG3 0.13 0.02 0.02 -0.04 2.34 2.47 2wrbB1 LEU 105 H 0.09 0.35 -0.33 -0.55 8.37 7.94 2wrbB1 LEU 105 HA -0.62 0.03 0.39 -0.75 4.35 3.39 2wrbB1 LEU 105 HB2 -1.02 0.08 0.06 -0.04 1.64 0.72 2wrbB1 LEU 105 HB3 -0.54 0.09 0.10 -0.04 1.64 1.24 2wrbB1 LEU 105 HG -0.54 -0.03 -0.30 -0.04 1.64 0.72 2wrbB1 LEU 105 HD13 -1.21 -0.00 -0.08 -0.04 0.93 -0.40 2wrbB1 LEU 105 HD23 -0.68 -0.01 -0.16 -0.04 0.89 0.00 2wrbB1 LYS 106 H -0.41 0.49 -0.06 -0.55 8.42 7.88 2wrbB1 LYS 106 HA -0.26 -0.00 0.27 -0.75 4.32 3.58 2wrbB1 LYS 106 HB2 -0.26 0.07 0.05 -0.04 1.87 1.69 2wrbB1 LYS 106 HB3 -0.24 -0.03 -0.05 -0.04 1.79 1.42 2wrbB1 LYS 106 HG2 -0.77 -0.05 -0.06 -0.04 1.46 0.54 2wrbB1 LYS 106 HG3 -0.92 0.07 -0.10 -0.04 1.46 0.47 2wrbB1 LYS 106 HD2 -0.29 0.02 -0.06 -0.04 1.69 1.32 2wrbB1 LYS 106 HD3 -0.62 -0.12 -0.06 -0.04 1.68 0.83 2wrbB1 LYS 106 HE2 -0.31 -0.07 -0.11 -0.04 2.99 2.45 2wrbB1 LYS 106 HE3 -0.24 0.05 -0.08 -0.04 2.99 2.68 2wrbB1 HIS 107 H -0.02 0.59 -0.17 -0.55 8.41 8.26 2wrbB1 HIS 107 HA -0.07 -0.01 0.34 -0.75 4.63 4.13 2wrbB1 HIS 107 HB2 -0.09 -0.09 0.05 -0.04 3.26 3.10 2wrbB1 HIS 107 HB3 -0.03 0.12 0.13 -0.04 3.20 3.38 2wrbB1 HIS 107 HD2 -0.05 -0.05 0.04 -0.04 6.97 6.86 2wrbB1 HIS 107 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2wrbB1 LEU 108 H 0.01 0.51 -0.21 -0.55 8.37 8.13 2wrbB1 LEU 108 HA 0.01 0.02 0.32 -0.75 4.35 3.94 2wrbB1 LEU 108 HB2 0.05 -0.02 0.08 -0.04 1.64 1.70 2wrbB1 LEU 108 HB3 -0.15 0.13 0.12 -0.04 1.64 1.70 2wrbB1 LEU 108 HG -0.00 0.02 -0.24 -0.04 1.64 1.38 2wrbB1 LEU 108 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 2wrbB1 LEU 108 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2wrbB1 LEU 109 H -0.11 0.56 -0.16 -0.55 8.37 8.11 2wrbB1 LEU 109 HA 0.01 0.06 0.21 -0.75 4.35 3.88 2wrbB1 LEU 109 HB2 -0.08 0.05 -0.03 -0.04 1.64 1.55 2wrbB1 LEU 109 HB3 0.14 -0.06 -0.07 -0.04 1.64 1.61 2wrbB1 LEU 109 HG 0.13 -0.00 -0.10 -0.04 1.64 1.62 2wrbB1 LEU 109 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 2wrbB1 LEU 109 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.52 2wrbB1 SER 110 H -0.08 0.39 -0.90 -0.55 8.46 7.32 2wrbB1 SER 110 HA 0.07 -0.06 -0.05 -0.75 4.49 3.70 2wrbB1 SER 110 HB2 -0.03 -0.22 -0.19 -0.04 3.95 3.47 2wrbB1 SER 110 HB3 -0.11 0.12 -0.04 -0.04 3.93 3.85 2wrbB1 SER 111 H -0.09 0.29 -0.76 -0.55 8.46 7.36 2wrbB1 SER 111 HA -0.21 0.07 0.33 -0.75 4.49 3.93 2wrbB1 SER 111 HB2 -0.00 0.29 -0.05 -0.04 3.95 4.15 2wrbB1 SER 111 HB3 -0.07 -0.35 -0.25 -0.04 3.93 3.21 2wrbB1 VAL 112 H -1.06 0.34 0.12 -0.55 8.24 7.09 2wrbB1 VAL 112 HA -0.35 0.17 1.05 -0.75 4.13 4.25 2wrbB1 VAL 112 HB -1.81 -0.07 -0.04 -0.04 2.12 0.15 2wrbB1 VAL 112 HG13 -0.23 -0.01 -0.24 -0.04 0.97 0.45 2wrbB1 VAL 112 HG23 -0.53 0.01 -0.28 -0.04 0.95 0.11 2wrbB1 LYS 113 H -0.16 0.56 0.47 -0.55 8.42 8.73 2wrbB1 LYS 113 HA -0.11 0.11 0.80 -0.75 4.32 4.37 2wrbB1 LYS 113 HB2 -0.07 -0.09 0.09 -0.04 1.87 1.76 2wrbB1 LYS 113 HB3 -0.05 0.09 0.02 -0.04 1.79 1.82 2wrbB1 LYS 113 HG2 0.01 0.01 -0.29 -0.04 1.46 1.15 2wrbB1 LYS 113 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 2wrbB1 LYS 113 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2wrbB1 LYS 113 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 2wrbB1 LYS 113 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2wrbB1 LYS 113 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2wrbB1 HIS 114 H -0.01 0.32 0.29 -0.55 8.41 8.46 2wrbB1 HIS 114 HA -0.01 0.30 0.50 -0.75 4.63 4.67 2wrbB1 HIS 114 HB2 -0.01 0.08 -0.05 -0.04 3.26 3.24 2wrbB1 HIS 114 HB3 -0.01 -0.11 0.02 -0.04 3.20 3.05 2wrbB1 HIS 114 HD2 0.04 0.03 0.02 -0.04 6.97 7.01 2wrbB1 HIS 114 HE1 -0.00 -0.02 -0.11 -0.04 7.75 7.57 2wrbB1 PHE 115 H -0.31 0.42 0.20 -0.55 8.34 8.09 2wrbB1 PHE 115 HA -0.16 0.34 0.93 -0.75 4.62 4.99 2wrbB1 PHE 115 HB2 -0.32 -0.08 -0.22 -0.04 3.15 2.49 2wrbB1 PHE 115 HB3 0.03 0.09 0.02 -0.04 3.06 3.15 2wrbB1 PHE 115 HD2 0.23 0.03 -0.13 -0.04 7.28 7.37 2wrbB1 PHE 115 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.19 2wrbB1 PHE 115 HZ -0.98 -0.03 -0.14 -0.04 7.32 6.13 2wrbB1 GLU 116 H -0.45 0.48 0.21 -0.55 8.60 8.29 2wrbB1 GLU 116 HA -0.10 0.14 0.90 -0.75 4.29 4.49 2wrbB1 GLU 116 HB2 -0.14 0.06 -0.14 -0.04 2.09 1.83 2wrbB1 GLU 116 HB3 -0.15 -0.05 -0.03 -0.04 1.99 1.72 2wrbB1 GLU 116 HG2 -0.06 0.07 -0.50 -0.04 2.34 1.81 2wrbB1 GLU 116 HG3 0.00 0.02 -0.02 -0.04 2.34 2.31 2wrbB1 LYS 117 H -0.10 0.17 0.15 -0.55 8.42 8.09 2wrbB1 LYS 117 HA -0.45 0.20 0.66 -0.75 4.32 3.98 2wrbB1 LYS 117 HB2 -0.17 0.01 0.10 -0.04 1.87 1.78 2wrbB1 LYS 117 HB3 -0.20 -0.02 0.11 -0.04 1.79 1.64 2wrbB1 LYS 117 HG2 -0.38 -0.06 -0.12 -0.04 1.46 0.86 2wrbB1 LYS 117 HG3 -0.94 0.13 0.05 -0.04 1.46 0.66 2wrbB1 LYS 117 HD2 -0.67 -0.04 -0.07 -0.04 1.69 0.86 2wrbB1 LYS 117 HD3 -1.16 -0.01 -0.06 -0.04 1.68 0.41 2wrbB1 LYS 117 HE2 -0.15 0.04 -0.04 -0.04 2.99 2.81 2wrbB1 LYS 117 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.78 2wrbB1 VAL 118 H -0.26 0.40 0.19 -0.55 8.24 8.02 2wrbB1 VAL 118 HA -0.00 0.15 0.76 -0.75 4.13 4.28 2wrbB1 VAL 118 HB -0.02 0.06 -0.03 -0.04 2.12 2.08 2wrbB1 VAL 118 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.69 2wrbB1 VAL 118 HG23 -0.09 -0.03 -0.08 -0.04 0.95 0.70 2wrbB1 LYS 119 H 0.07 0.14 0.12 -0.55 8.42 8.19 2wrbB1 LYS 119 HA -0.32 0.13 0.51 -0.75 4.32 3.88 2wrbB1 LYS 119 HB2 0.01 0.00 0.09 -0.04 1.87 1.94 2wrbB1 LYS 119 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.84 2wrbB1 LYS 119 HG2 -0.20 0.01 -0.15 -0.04 1.46 1.07 2wrbB1 LYS 119 HG3 -0.57 0.08 -0.03 -0.04 1.46 0.90 2wrbB1 LYS 119 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 2wrbB1 LYS 119 HD3 -0.12 -0.13 0.04 -0.04 1.68 1.42 2wrbB1 LYS 119 HE2 -0.24 0.05 -0.01 -0.04 2.99 2.74 2wrbB1 LYS 119 HE3 0.07 0.02 0.01 -0.04 2.99 3.05 2wrbB1 ILE 120 H -0.27 0.61 0.39 -0.55 8.25 8.43 2wrbB1 ILE 120 HA -0.16 0.16 0.97 -0.75 4.18 4.40 2wrbB1 ILE 120 HB -1.17 -0.04 -0.02 -0.04 1.89 0.62 2wrbB1 ILE 120 HG12 -0.25 -0.00 -0.16 -0.04 1.49 1.03 2wrbB1 ILE 120 HG13 -0.20 0.11 -0.36 -0.04 1.21 0.72 2wrbB1 ILE 120 HG23 -0.62 0.03 -0.23 -0.04 0.93 0.06 2wrbB1 ILE 120 HD13 -0.28 -0.01 -0.23 -0.04 0.88 0.32 2wrbB1 LEU 121 H -0.17 0.34 0.05 -0.55 8.37 8.04 2wrbB1 LEU 121 HA -0.12 0.15 0.63 -0.75 4.35 4.26 2wrbB1 LEU 121 HB2 0.04 0.25 0.18 -0.04 1.64 2.07 2wrbB1 LEU 121 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.62 2wrbB1 LEU 121 HG 0.04 -0.12 -0.55 -0.04 1.64 0.97 2wrbB1 LEU 121 HD13 0.24 0.01 -0.11 -0.04 0.93 1.02 2wrbB1 LEU 121 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 2wrbB1 PRO 122 HA -0.13 0.01 0.35 -0.51 4.44 4.16 2wrbB1 PRO 122 HB2 -0.08 -0.08 0.02 -0.04 2.28 2.10 2wrbB1 PRO 122 HB3 -0.07 0.01 0.07 -0.04 2.02 2.00 2wrbB1 PRO 122 HG2 -0.07 0.05 0.00 -0.04 2.03 1.97 2wrbB1 PRO 122 HG3 -0.09 0.05 -0.04 -0.04 2.03 1.92 2wrbB1 PRO 122 HD2 -0.13 0.13 0.00 -0.04 3.68 3.65 2wrbB1 PRO 122 HD3 -0.10 0.15 -0.39 -0.04 3.65 3.28 2wrbB1 LYS 123 H -0.02 0.12 0.18 -0.55 8.42 8.14 2wrbB1 LYS 123 HA 0.27 0.18 0.29 -0.75 4.32 4.30 2wrbB1 LYS 123 HB2 0.06 0.03 0.16 -0.04 1.87 2.08 2wrbB1 LYS 123 HB3 0.06 -0.07 0.08 -0.04 1.79 1.83 2wrbB1 LYS 123 HG2 0.12 -0.02 -0.02 -0.04 1.46 1.49 2wrbB1 LYS 123 HG3 0.12 0.07 0.05 -0.04 1.46 1.66 2wrbB1 LYS 123 HD2 0.07 -0.09 -0.03 -0.04 1.69 1.60 2wrbB1 LYS 123 HD3 0.07 0.10 -0.01 -0.04 1.68 1.80 2wrbB1 LYS 123 HE2 0.12 0.14 0.05 -0.04 2.99 3.26 2wrbB1 LYS 123 HE3 0.09 -0.08 0.04 -0.04 2.99 3.00 2wrbB1 ASP 124 H 0.02 0.00 -0.22 -0.55 8.40 7.65 2wrbB1 ASP 124 HA 0.05 0.07 0.23 -0.75 4.63 4.23 2wrbB1 ASP 124 HB2 -0.01 0.01 -0.06 -0.04 2.71 2.62 2wrbB1 ASP 124 HB3 0.01 0.01 -0.00 -0.04 2.70 2.68 2wrbB1 ARG 125 H -0.06 0.25 -0.34 -0.55 8.46 7.75 2wrbB1 ARG 125 HA -0.06 -0.02 0.22 -0.75 4.34 3.73 2wrbB1 ARG 125 HB2 -0.28 0.19 0.01 -0.04 1.90 1.78 2wrbB1 ARG 125 HB3 -0.22 -0.02 0.08 -0.04 1.80 1.60 2wrbB1 ARG 125 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.53 2wrbB1 ARG 125 HG3 -0.08 -0.12 -0.02 -0.04 1.67 1.42 2wrbB1 ARG 125 HD2 -0.13 0.05 0.00 -0.04 3.22 3.11 2wrbB1 ARG 125 HD3 -0.12 0.01 0.02 -0.04 3.22 3.09 2wrbB1 TRP 126 H 0.13 0.34 -0.54 -0.55 7.97 7.35 2wrbB1 TRP 126 HA 0.01 0.07 0.58 -0.75 4.62 4.53 2wrbB1 TRP 126 HB2 -0.01 0.14 0.12 -0.04 3.23 3.43 2wrbB1 TRP 126 HB3 -0.00 -0.03 0.10 -0.04 3.23 3.25 2wrbB1 TRP 126 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.14 2wrbB1 TRP 126 HE1 -0.08 0.10 -0.11 -0.04 10.20 10.06 2wrbB1 TRP 126 HE3 -0.05 0.09 -0.03 -0.04 7.59 7.55 2wrbB1 TRP 126 HZ2 -0.14 -0.01 -0.10 -0.04 7.44 7.15 2wrbB1 TRP 126 HZ3 -0.10 -0.11 -0.15 -0.04 7.13 6.73 2wrbB1 TRP 126 HH2 -0.05 -0.08 -0.36 -0.04 7.19 6.66 2wrbB1 THR 127 H 0.08 0.42 -0.20 -0.55 8.28 8.03 2wrbB1 THR 127 HA 0.07 0.06 0.58 -0.75 4.39 4.35 2wrbB1 THR 127 HB 0.02 -0.11 0.16 -0.04 4.32 4.35 2wrbB1 THR 127 HG23 0.02 0.05 0.04 -0.04 1.22 1.29 2wrbB1 GLN 128 H -0.00 0.06 0.12 -0.55 8.47 8.10 2wrbB1 GLN 128 HA -0.10 -0.06 0.32 -0.75 4.36 3.77 2wrbB1 GLN 128 HB2 0.01 0.21 -0.32 -0.04 2.15 2.01 2wrbB1 GLN 128 HB3 -0.19 -0.01 0.19 -0.04 2.02 1.97 2wrbB1 GLN 128 HG2 -0.05 -0.03 0.05 -0.04 2.40 2.32 2wrbB1 GLN 128 HG3 -0.01 -0.05 -0.10 -0.04 2.39 2.19 2wrbB1 GLN 128 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 2wrbB1 GLN 128 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 2wrbB1 HIS 129 H 0.06 0.25 -0.63 -0.55 8.41 7.55 2wrbB1 HIS 129 HA -0.17 0.05 0.56 -0.75 4.63 4.32 2wrbB1 HIS 129 HB2 0.01 0.12 -0.13 -0.04 3.26 3.21 2wrbB1 HIS 129 HB3 -0.24 -0.02 -0.04 -0.04 3.20 2.85 2wrbB1 HIS 129 HD2 -0.98 -0.03 -0.03 -0.04 6.97 5.88 2wrbB1 HIS 129 HE1 -0.07 -0.00 -0.32 -0.04 7.75 7.31 2wrbB1 THR 130 H -0.04 0.67 0.08 -0.55 8.28 8.45 2wrbB1 THR 130 HA -0.04 0.00 0.71 -0.75 4.39 4.31 2wrbB1 THR 130 HB -0.11 0.10 -0.03 -0.04 4.32 4.24 2wrbB1 THR 130 HG23 -0.13 -0.06 -0.04 -0.04 1.22 0.95 2wrbB1 THR 131 H -0.04 0.06 0.21 -0.55 8.28 7.97 2wrbB1 THR 131 HA -0.08 0.25 0.65 -0.75 4.39 4.46 2wrbB1 THR 131 HB 0.05 0.12 0.02 -0.04 4.32 4.47 2wrbB1 THR 131 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 2wrbB1 THR 132 H -0.10 0.03 0.00 -0.55 8.28 7.67 2wrbB1 THR 132 HA -0.02 0.22 0.38 -0.75 4.39 4.22 2wrbB1 THR 132 HB -0.03 0.03 0.08 -0.04 4.32 4.36 2wrbB1 THR 132 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 2wrbB1 GLY 133 H -0.23 0.12 -0.19 -0.55 8.43 7.57 2wrbB1 GLY 133 HA2 -0.32 -0.05 0.35 -0.51 4.01 3.47 2wrbB1 GLY 133 HA3 -0.64 0.07 0.25 -0.51 4.01 3.18 2wrbB1 GLY 134 H -0.15 0.05 0.09 -0.55 8.43 7.87 2wrbB1 GLY 134 HA2 0.19 0.22 0.57 -0.51 4.01 4.48 2wrbB1 GLY 134 HA3 0.09 0.01 0.02 -0.51 4.01 3.63 2wrbB1 SER 135 H 0.21 0.62 0.22 -0.55 8.46 8.97 2wrbB1 SER 135 HA 0.17 0.10 0.49 -0.75 4.49 4.49 2wrbB1 SER 135 HB2 0.61 0.19 0.03 -0.04 3.95 4.73 2wrbB1 SER 135 HB3 0.53 0.05 -0.04 -0.04 3.93 4.43 2wrbB1 ARG 136 H 0.08 0.25 0.11 -0.55 8.46 8.34 2wrbB1 ARG 136 HA 0.05 0.08 0.31 -0.75 4.34 4.02 2wrbB1 ARG 136 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 2wrbB1 ARG 136 HB3 0.02 0.04 0.05 -0.04 1.80 1.88 2wrbB1 ARG 136 HG2 0.02 0.08 -0.14 -0.04 1.67 1.59 2wrbB1 ARG 136 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 2wrbB1 ARG 136 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 2wrbB1 ARG 136 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2wrbB1 ALA 137 H 0.09 0.00 -0.60 -0.55 8.40 7.34 2wrbB1 ALA 137 HA -0.00 0.14 0.61 -0.75 4.34 4.34 2wrbB1 ALA 137 HB3 -0.05 0.07 0.02 -0.04 1.41 1.41 2wrbB1 CYS 138 H 0.08 0.64 -0.28 -0.55 8.50 8.39 2wrbB1 CYS 138 HA -0.06 0.15 0.69 -0.75 4.58 4.61 2wrbB1 CYS 138 HB2 0.04 0.30 -0.15 -0.04 2.97 3.12 2wrbB1 CYS 138 HB3 -0.16 -0.07 -0.08 -0.04 2.97 2.63 2wrbB1 ALA 139 H 0.01 0.26 -0.46 -0.55 8.40 7.67 2wrbB1 ALA 139 HA 0.03 0.14 0.18 -0.75 4.34 3.94 2wrbB1 ALA 139 HB3 0.02 -0.04 -0.13 -0.04 1.41 1.22 2wrbB1 VAL 140 H 0.02 0.39 0.08 -0.55 8.24 8.19 2wrbB1 VAL 140 HA 0.01 0.09 0.79 -0.75 4.13 4.27 2wrbB1 VAL 140 HB 0.02 0.02 0.04 -0.04 2.12 2.15 2wrbB1 VAL 140 HG13 0.03 0.02 0.09 -0.04 0.97 1.06 2wrbB1 VAL 140 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2wrbB1 SER 141 H 0.01 0.16 -0.01 -0.55 8.46 8.07 2wrbB1 SER 141 HA 0.01 0.03 0.31 -0.75 4.49 4.08 2wrbB1 SER 141 HB2 0.01 0.20 0.36 -0.04 3.95 4.48 2wrbB1 SER 141 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 2wrbB1 GLY 142 H 0.01 0.09 -0.13 -0.55 8.43 7.86 2wrbB1 GLY 142 HA2 0.01 0.00 0.26 -0.51 4.01 3.77 2wrbB1 GLY 142 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 2wrbB1 ASN 143 H 0.01 0.29 -1.30 -0.55 8.53 6.99 2wrbB1 ASN 143 HA 0.01 0.13 0.71 -0.75 4.76 4.85 2wrbB1 ASN 143 HB2 0.02 0.13 0.02 -0.04 2.88 3.00 2wrbB1 ASN 143 HB3 0.01 0.04 -0.01 -0.04 2.79 2.80 2wrbB1 ASN 143 HD21 0.01 -0.07 0.03 -0.04 7.03 6.95 2wrbB1 ASN 143 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2wrbB1 PRO 144 HA 0.06 -0.01 -0.07 -0.51 4.44 3.91 2wrbB1 PRO 144 HB2 0.02 0.07 -0.08 -0.04 2.28 2.25 2wrbB1 PRO 144 HB3 0.05 -0.14 -0.21 -0.04 2.02 1.68 2wrbB1 PRO 144 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 2wrbB1 PRO 144 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 2wrbB1 PRO 144 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 2wrbB1 PRO 144 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 2wrbB1 SER 145 H 0.09 0.28 -0.06 -0.55 8.46 8.22 2wrbB1 SER 145 HA 0.10 0.22 0.65 -0.75 4.49 4.71 2wrbB1 SER 145 HB2 0.05 -0.07 -0.11 -0.04 3.95 3.78 2wrbB1 SER 145 HB3 0.05 0.32 0.14 -0.04 3.93 4.39 2wrbB1 PHE 146 H 0.15 0.33 0.18 -0.55 8.34 8.44 2wrbB1 PHE 146 HA -0.11 -0.02 0.70 -0.75 4.62 4.43 2wrbB1 PHE 146 HB2 0.14 0.01 -0.37 -0.04 3.15 2.90 2wrbB1 PHE 146 HB3 0.12 0.13 -0.15 -0.04 3.06 3.11 2wrbB1 PHE 146 HD2 0.15 0.12 -0.15 -0.04 7.28 7.36 2wrbB1 PHE 146 HE2 -0.18 -0.05 -0.28 -0.04 7.38 6.83 2wrbB1 PHE 146 HZ -0.21 -0.04 -0.20 -0.04 7.32 6.83 2wrbB1 PHE 147 H -1.37 0.02 0.02 -0.55 8.34 6.47 2wrbB1 PHE 147 HA -0.16 0.13 0.17 -0.75 4.62 4.00 2wrbB1 PHE 147 HB2 -0.55 -0.05 0.00 -0.04 3.15 2.51 2wrbB1 PHE 147 HB3 -0.23 0.46 -0.12 -0.04 3.06 3.13 2wrbB1 PHE 147 HD2 -0.79 0.02 -0.23 -0.04 7.28 6.24 2wrbB1 PHE 147 HE2 -0.08 0.00 -0.04 -0.04 7.38 7.22 2wrbB1 PHE 147 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 2wrbB1 ARG 148 H 0.09 0.61 0.39 -0.55 8.46 9.00 2wrbB1 ARG 148 HA 0.15 0.08 0.40 -0.75 4.34 4.22 2wrbB1 ARG 148 HB2 0.06 -0.04 0.11 -0.04 1.90 1.99 2wrbB1 ARG 148 HB3 0.09 -0.05 0.11 -0.04 1.80 1.90 2wrbB1 ARG 148 HG2 0.06 0.24 0.19 -0.04 1.67 2.12 2wrbB1 ARG 148 HG3 0.05 -0.05 0.02 -0.04 1.67 1.65 2wrbB1 ARG 148 HD2 0.07 -0.03 0.07 -0.04 3.22 3.29 2wrbB1 ARG 148 HD3 0.07 0.08 0.10 -0.04 3.22 3.43 2wrbB1 ASN 149 H 0.11 0.28 -0.04 -0.55 8.53 8.33 2wrbB1 ASN 149 HA 0.33 0.02 0.38 -0.75 4.76 4.73 2wrbB1 ASN 149 HB2 0.08 0.16 -0.14 -0.04 2.88 2.95 2wrbB1 ASN 149 HB3 0.15 -0.10 0.10 -0.04 2.79 2.90 2wrbB1 ASN 149 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.82 2wrbB1 ASN 149 HD22 0.05 0.49 -0.18 -0.04 7.74 8.06 2wrbB1 MET 150 H 0.21 0.38 -0.53 -0.55 8.47 7.98 2wrbB1 MET 150 HA 0.17 0.07 0.87 -0.75 4.52 4.88 2wrbB1 MET 150 HB2 0.29 -0.01 -0.13 -0.04 2.15 2.26 2wrbB1 MET 150 HB3 0.28 0.00 -0.12 -0.04 2.03 2.15 2wrbB1 MET 150 HG2 -0.02 0.09 -0.14 -0.04 2.63 2.52 2wrbB1 MET 150 HG3 -0.06 -0.09 -0.17 -0.04 2.56 2.19 2wrbB1 MET 150 HE3 0.17 0.10 -0.33 -0.04 2.10 2.01 2wrbB1 VAL 151 H 0.18 0.55 0.11 -0.55 8.24 8.53 2wrbB1 VAL 151 HA 0.20 0.20 0.82 -0.75 4.13 4.60 2wrbB1 VAL 151 HB 0.01 0.00 -0.05 -0.04 2.12 2.04 2wrbB1 VAL 151 HG13 -0.07 0.00 -0.19 -0.04 0.97 0.67 2wrbB1 VAL 151 HG23 0.14 -0.01 -0.29 -0.04 0.95 0.75 2wrbB1 TRP 152 H 0.00 0.29 -0.01 -0.55 7.97 7.70 2wrbB1 TRP 152 HA -0.24 0.09 0.71 -0.75 4.62 4.42 2wrbB1 TRP 152 HB2 -1.21 -0.00 -0.04 -0.04 3.23 1.93 2wrbB1 TRP 152 HB3 -0.49 -0.00 0.11 -0.04 3.23 2.81 2wrbB1 TRP 152 HD1 -0.13 0.25 -0.47 -0.04 7.22 6.83 2wrbB1 TRP 152 HE1 -0.07 -0.04 -0.14 -0.04 10.20 9.91 2wrbB1 TRP 152 HE3 -0.91 0.12 -0.31 -0.04 7.59 6.45 2wrbB1 TRP 152 HZ2 -0.79 -0.05 -0.12 -0.04 7.44 6.44 2wrbB1 TRP 152 HZ3 -0.08 -0.00 -0.27 -0.04 7.13 6.74 2wrbB1 TRP 152 HH2 -0.12 -0.07 -0.10 -0.04 7.19 6.85 2wrbB1 LEU 153 H -0.09 0.24 0.14 -0.55 8.37 8.11 2wrbB1 LEU 153 HA -0.19 0.23 0.57 -0.75 4.35 4.20 2wrbB1 LEU 153 HB2 -0.29 0.07 0.21 -0.04 1.64 1.60 2wrbB1 LEU 153 HB3 -0.32 -0.04 -0.02 -0.04 1.64 1.22 2wrbB1 LEU 153 HG -1.08 0.06 -0.04 -0.04 1.64 0.54 2wrbB1 LEU 153 HD13 -0.97 0.03 -0.14 -0.04 0.93 -0.19 2wrbB1 LEU 153 HD23 -1.90 -0.03 -0.05 -0.04 0.89 -1.13 2wrbB1 THR 154 H -0.06 0.61 0.40 -0.55 8.28 8.69 2wrbB1 THR 154 HA 0.34 0.12 0.89 -0.75 4.39 4.98 2wrbB1 THR 154 HB -0.31 0.11 0.26 -0.04 4.32 4.34 2wrbB1 THR 154 HG23 -0.65 0.03 -0.21 -0.04 1.22 0.34 2wrbB1 GLU 155 H 0.08 0.73 0.27 -0.55 8.60 9.13 2wrbB1 GLU 155 HA 0.16 0.06 0.27 -0.75 4.29 4.03 2wrbB1 GLU 155 HB2 0.06 -0.09 -0.38 -0.04 2.09 1.65 2wrbB1 GLU 155 HB3 0.16 -0.07 -0.27 -0.04 1.99 1.77 2wrbB1 GLU 155 HG2 -0.09 0.09 -0.28 -0.04 2.34 2.02 2wrbB1 GLU 155 HG3 -0.05 -0.01 -0.21 -0.04 2.34 2.03 2wrbB1 LYS 156 H -0.10 0.53 0.27 -0.55 8.42 8.57 2wrbB1 LYS 156 HA -0.06 0.17 0.83 -0.75 4.32 4.50 2wrbB1 LYS 156 HB2 -0.07 -0.03 -0.22 -0.04 1.87 1.51 2wrbB1 LYS 156 HB3 -0.14 0.14 -0.21 -0.04 1.79 1.54 2wrbB1 LYS 156 HG2 -0.06 -0.01 -0.32 -0.04 1.46 1.03 2wrbB1 LYS 156 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.32 2wrbB1 LYS 156 HD2 -0.03 0.16 -0.25 -0.04 1.69 1.53 2wrbB1 LYS 156 HD3 -0.06 -0.12 -0.10 -0.04 1.68 1.37 2wrbB1 LYS 156 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2wrbB1 LYS 156 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2wrbB1 GLY 157 H -0.05 0.14 0.09 -0.55 8.43 8.07 2wrbB1 GLY 157 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 2wrbB1 GLY 157 HA3 -0.03 0.06 0.74 -0.51 4.01 4.26 2wrbB1 SER 158 H -0.02 0.15 0.00 -0.55 8.46 8.05 2wrbB1 SER 158 HA -0.01 0.16 0.22 -0.75 4.49 4.12 2wrbB1 SER 158 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.85 2wrbB1 SER 158 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 2wrbB1 ASN 159 H -0.01 0.44 -0.21 -0.55 8.53 8.20 2wrbB1 ASN 159 HA 0.04 0.08 0.80 -0.75 4.76 4.92 2wrbB1 ASN 159 HB2 -0.01 -0.04 -0.21 -0.04 2.88 2.58 2wrbB1 ASN 159 HB3 -0.04 0.13 0.16 -0.04 2.79 3.00 2wrbB1 ASN 159 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2wrbB1 ASN 159 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.63 2wrbB1 TYR 160 H 0.14 0.16 0.07 -0.55 8.29 8.11 2wrbB1 TYR 160 HA -0.06 0.23 0.94 -0.75 4.56 4.91 2wrbB1 TYR 160 HB2 0.08 -0.07 0.05 -0.04 3.06 3.07 2wrbB1 TYR 160 HB3 0.08 -0.00 0.32 -0.04 2.98 3.33 2wrbB1 TYR 160 HD2 0.17 -0.06 -0.17 -0.04 7.15 7.05 2wrbB1 TYR 160 HE2 0.11 0.04 -0.26 -0.04 6.85 6.70 2wrbB1 PRO 161 HA 0.07 -0.05 0.41 -0.51 4.44 4.36 2wrbB1 PRO 161 HB2 0.00 0.12 -0.12 -0.04 2.28 2.24 2wrbB1 PRO 161 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.01 2wrbB1 PRO 161 HG2 -0.28 0.12 0.11 -0.04 2.03 1.94 2wrbB1 PRO 161 HG3 -0.12 -0.08 0.04 -0.04 2.03 1.82 2wrbB1 PRO 161 HD2 -1.08 0.27 0.23 -0.04 3.68 3.06 2wrbB1 PRO 161 HD3 -0.30 0.24 -0.13 -0.04 3.65 3.42 2wrbB1 VAL 162 H 0.12 0.02 0.17 -0.55 8.24 8.00 2wrbB1 VAL 162 HA 0.18 0.10 0.51 -0.75 4.13 4.16 2wrbB1 VAL 162 HB 0.11 -0.04 0.14 -0.04 2.12 2.30 2wrbB1 VAL 162 HG13 0.12 -0.00 -0.18 -0.04 0.97 0.87 2wrbB1 VAL 162 HG23 0.11 -0.01 0.10 -0.04 0.95 1.10 2wrbB1 ALA 163 H 0.20 0.61 0.45 -0.55 8.40 9.12 2wrbB1 ALA 163 HA 0.28 0.11 0.53 -0.75 4.34 4.50 2wrbB1 ALA 163 HB3 -0.27 -0.02 0.09 -0.04 1.41 1.17 2wrbB1 LYS 164 H 0.27 0.25 0.25 -0.55 8.42 8.63 2wrbB1 LYS 164 HA 0.20 0.28 1.00 -0.75 4.32 5.05 2wrbB1 LYS 164 HB2 0.10 -0.01 0.10 -0.04 1.87 2.02 2wrbB1 LYS 164 HB3 0.08 -0.04 0.02 -0.04 1.79 1.81 2wrbB1 LYS 164 HG2 0.10 0.04 0.03 -0.04 1.46 1.59 2wrbB1 LYS 164 HG3 0.13 -0.01 -0.44 -0.04 1.46 1.10 2wrbB1 LYS 164 HD2 0.08 0.02 -0.04 -0.04 1.69 1.70 2wrbB1 LYS 164 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 2wrbB1 LYS 164 HE2 0.08 -0.00 -0.05 -0.04 2.99 2.97 2wrbB1 LYS 164 HE3 0.10 -0.02 -0.08 -0.04 2.99 2.95 2wrbB1 GLY 165 H 0.19 0.53 0.21 -0.55 8.43 8.82 2wrbB1 GLY 165 HA2 -0.10 0.05 0.61 -0.51 4.01 4.06 2wrbB1 GLY 165 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 2wrbB1 SER 166 H 0.00 0.18 0.22 -0.55 8.46 8.31 2wrbB1 SER 166 HA 0.07 0.34 1.15 -0.75 4.49 5.29 2wrbB1 SER 166 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 2wrbB1 SER 166 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 2wrbB1 TYR 167 H 0.06 0.30 0.25 -0.55 8.29 8.35 2wrbB1 TYR 167 HA -0.00 0.11 0.64 -0.75 4.56 4.55 2wrbB1 TYR 167 HB2 0.04 0.29 -0.03 -0.04 3.06 3.31 2wrbB1 TYR 167 HB3 0.06 -0.07 -0.01 -0.04 2.98 2.92 2wrbB1 TYR 167 HD2 0.01 0.04 -0.00 -0.04 7.15 7.15 2wrbB1 TYR 167 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.72 2wrbB1 ASN 168 H -0.33 0.19 0.12 -0.55 8.53 7.96 2wrbB1 ASN 168 HA -0.23 0.14 0.76 -0.75 4.76 4.68 2wrbB1 ASN 168 HB2 -0.11 -0.03 0.04 -0.04 2.88 2.74 2wrbB1 ASN 168 HB3 -0.17 -0.01 0.11 -0.04 2.79 2.68 2wrbB1 ASN 168 HD21 0.06 0.04 -0.07 -0.04 7.03 7.03 2wrbB1 ASN 168 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.61 2wrbB1 ASN 169 H -0.21 0.67 0.26 -0.55 8.53 8.70 2wrbB1 ASN 169 HA -0.31 0.03 0.57 -0.75 4.76 4.30 2wrbB1 ASN 169 HB2 0.17 0.01 0.05 -0.04 2.88 3.06 2wrbB1 ASN 169 HB3 -0.07 0.15 0.24 -0.04 2.79 3.08 2wrbB1 ASN 169 HD21 -0.12 0.31 -0.18 -0.04 7.03 7.01 2wrbB1 ASN 169 HD22 -0.07 0.41 -0.34 -0.04 7.74 7.70 2wrbB1 THR 170 H -0.08 0.20 0.28 -0.55 8.28 8.13 2wrbB1 THR 170 HA -0.25 0.17 0.85 -0.75 4.39 4.41 2wrbB1 THR 170 HB 0.17 0.01 0.08 -0.04 4.32 4.54 2wrbB1 THR 170 HG23 0.22 0.01 -0.16 -0.04 1.22 1.24 2wrbB1 SER 171 H -0.04 0.06 0.05 -0.55 8.46 7.98 2wrbB1 SER 171 HA -0.01 0.12 0.31 -0.75 4.49 4.15 2wrbB1 SER 171 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 2wrbB1 SER 171 HB3 0.04 0.01 0.10 -0.04 3.93 4.03 2wrbB1 GLY 172 H -0.48 0.02 -0.97 -0.55 8.43 6.45 2wrbB1 GLY 172 HA2 -0.52 -0.03 0.21 -0.51 4.01 3.17 2wrbB1 GLY 172 HA3 -0.12 0.07 0.19 -0.51 4.01 3.64 2wrbB1 GLU 173 H -0.16 0.12 -0.53 -0.55 8.60 7.49 2wrbB1 GLU 173 HA -0.07 0.10 0.54 -0.75 4.29 4.10 2wrbB1 GLU 173 HB2 0.00 -0.05 -0.11 -0.04 2.09 1.90 2wrbB1 GLU 173 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 2wrbB1 GLU 173 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 2wrbB1 GLU 173 HG3 -0.02 0.07 -0.49 -0.04 2.34 1.85 2wrbB1 GLN 174 H -0.02 0.13 0.12 -0.55 8.47 8.14 2wrbB1 GLN 174 HA -0.01 0.04 0.46 -0.75 4.36 4.09 2wrbB1 GLN 174 HB2 0.03 0.18 0.22 -0.04 2.15 2.54 2wrbB1 GLN 174 HB3 0.07 0.00 -0.10 -0.04 2.02 1.95 2wrbB1 GLN 174 HG2 0.02 -0.08 0.03 -0.04 2.40 2.33 2wrbB1 GLN 174 HG3 0.01 -0.02 0.10 -0.04 2.39 2.45 2wrbB1 GLN 174 HE21 0.06 0.00 0.02 -0.04 6.97 7.00 2wrbB1 GLN 174 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 2wrbB1 MET 175 H 0.06 0.68 0.21 -0.55 8.47 8.87 2wrbB1 MET 175 HA 0.07 0.34 1.19 -0.75 4.52 5.36 2wrbB1 MET 175 HB2 0.05 0.03 -0.15 -0.04 2.15 2.04 2wrbB1 MET 175 HB3 0.12 -0.05 0.07 -0.04 2.03 2.12 2wrbB1 MET 175 HG2 0.08 0.09 -0.28 -0.04 2.63 2.48 2wrbB1 MET 175 HG3 0.01 -0.03 -0.40 -0.04 2.56 2.10 2wrbB1 MET 175 HE3 0.06 -0.01 -0.10 -0.04 2.10 2.02 2wrbB1 LEU 176 H 0.15 0.70 0.27 -0.55 8.37 8.95 2wrbB1 LEU 176 HA 0.29 0.13 0.78 -0.75 4.35 4.79 2wrbB1 LEU 176 HB2 0.16 -0.01 0.04 -0.04 1.64 1.79 2wrbB1 LEU 176 HB3 0.22 0.05 0.16 -0.04 1.64 2.02 2wrbB1 LEU 176 HG 0.22 -0.01 -0.40 -0.04 1.64 1.41 2wrbB1 LEU 176 HD13 0.09 0.01 -0.10 -0.04 0.93 0.88 2wrbB1 LEU 176 HD23 -0.15 -0.00 -0.14 -0.04 0.89 0.55 2wrbB1 ILE 177 H 0.39 0.54 0.36 -0.55 8.25 9.00 2wrbB1 ILE 177 HA 0.31 0.20 0.89 -0.75 4.18 4.82 2wrbB1 ILE 177 HB 0.38 -0.10 0.07 -0.04 1.89 2.19 2wrbB1 ILE 177 HG12 0.14 0.07 -0.17 -0.04 1.49 1.49 2wrbB1 ILE 177 HG13 0.20 0.02 -0.45 -0.04 1.21 0.95 2wrbB1 ILE 177 HG23 0.42 0.03 -0.15 -0.04 0.93 1.19 2wrbB1 ILE 177 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 2wrbB1 ILE 178 H 0.33 0.29 0.16 -0.55 8.25 8.49 2wrbB1 ILE 178 HA 0.25 0.17 1.09 -0.75 4.18 4.94 2wrbB1 ILE 178 HB 0.19 0.05 0.02 -0.04 1.89 2.10 2wrbB1 ILE 178 HG12 0.31 -0.01 -0.18 -0.04 1.49 1.57 2wrbB1 ILE 178 HG13 0.24 -0.06 -0.29 -0.04 1.21 1.06 2wrbB1 ILE 178 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 2wrbB1 ILE 178 HD13 0.21 -0.00 -0.19 -0.04 0.88 0.85 2wrbB1 TRP 179 H -0.29 0.59 0.34 -0.55 7.97 8.07 2wrbB1 TRP 179 HA 0.06 0.28 0.60 -0.75 4.62 4.80 2wrbB1 TRP 179 HB2 -0.01 0.01 0.14 -0.04 3.23 3.32 2wrbB1 TRP 179 HB3 0.22 0.02 -0.15 -0.04 3.23 3.28 2wrbB1 TRP 179 HD1 -0.00 0.08 -0.24 -0.04 7.22 7.02 2wrbB1 TRP 179 HE1 0.03 0.01 -0.19 -0.04 10.20 10.00 2wrbB1 TRP 179 HE3 0.28 0.02 -0.37 -0.04 7.59 7.48 2wrbB1 TRP 179 HZ2 0.01 -0.01 -0.15 -0.04 7.44 7.26 2wrbB1 TRP 179 HZ3 0.12 -0.05 -0.24 -0.04 7.13 6.93 2wrbB1 TRP 179 HH2 -0.02 -0.01 -0.27 -0.04 7.19 6.85 2wrbB1 GLY 180 H 0.18 0.35 0.24 -0.55 8.43 8.65 2wrbB1 GLY 180 HA2 -0.48 0.24 0.95 -0.51 4.01 4.21 2wrbB1 GLY 180 HA3 -0.64 0.01 0.16 -0.51 4.01 3.03 2wrbB1 VAL 181 H -0.43 0.36 0.20 -0.55 8.24 7.82 2wrbB1 VAL 181 HA -0.20 0.43 1.01 -0.75 4.13 4.62 2wrbB1 VAL 181 HB -0.20 -0.04 0.10 -0.04 2.12 1.94 2wrbB1 VAL 181 HG13 -0.26 0.01 -0.30 -0.04 0.97 0.38 2wrbB1 VAL 181 HG23 0.04 -0.02 -0.20 -0.04 0.95 0.74 2wrbB1 HIS 182 H -0.20 0.59 0.24 -0.55 8.41 8.50 2wrbB1 HIS 182 HA -0.36 0.15 0.71 -0.75 4.63 4.37 2wrbB1 HIS 182 HB2 -0.42 -0.00 -0.07 -0.04 3.26 2.73 2wrbB1 HIS 182 HB3 -0.11 -0.02 0.11 -0.04 3.20 3.13 2wrbB1 HIS 182 HD2 -0.15 0.07 -0.19 -0.04 6.97 6.65 2wrbB1 HIS 182 HE1 0.35 -0.07 -0.14 -0.04 7.75 7.85 2wrbB1 HIS 183 H -0.29 0.89 0.38 -0.55 8.41 8.85 2wrbB1 HIS 183 HA -0.19 0.12 0.91 -0.75 4.63 4.72 2wrbB1 HIS 183 HB2 -0.07 -0.09 0.28 -0.04 3.26 3.34 2wrbB1 HIS 183 HB3 -0.07 0.34 0.18 -0.04 3.20 3.61 2wrbB1 HIS 183 HD2 -0.05 -0.06 -0.11 -0.04 6.97 6.70 2wrbB1 HIS 183 HE1 -0.04 0.13 -0.06 -0.04 7.75 7.73 2wrbB1 PRO 184 HA -0.01 -0.00 0.36 -0.51 4.44 4.28 2wrbB1 PRO 184 HB2 0.07 -0.04 -0.16 -0.04 2.28 2.11 2wrbB1 PRO 184 HB3 0.17 -0.04 -0.04 -0.04 2.02 2.07 2wrbB1 PRO 184 HG2 0.12 0.04 -0.06 -0.04 2.03 2.09 2wrbB1 PRO 184 HG3 0.19 0.08 -0.10 -0.04 2.03 2.16 2wrbB1 PRO 184 HD2 -0.01 0.07 -0.02 -0.04 3.68 3.68 2wrbB1 PRO 184 HD3 -0.20 0.53 0.04 -0.04 3.65 3.97 2wrbB1 ASN 185 H 0.10 0.05 0.17 -0.55 8.53 8.30 2wrbB1 ASN 185 HA 0.04 0.44 0.47 -0.75 4.76 4.96 2wrbB1 ASN 185 HB2 0.08 -0.08 0.07 -0.04 2.88 2.90 2wrbB1 ASN 185 HB3 0.07 -0.06 0.09 -0.04 2.79 2.84 2wrbB1 ASN 185 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2wrbB1 ASN 185 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 2wrbB1 ASP 186 H 0.06 0.11 -0.07 -0.55 8.40 7.96 2wrbB1 ASP 186 HA 0.03 0.22 0.51 -0.75 4.63 4.63 2wrbB1 ASP 186 HB2 0.03 -0.06 0.04 -0.04 2.71 2.69 2wrbB1 ASP 186 HB3 0.03 0.23 -0.17 -0.04 2.70 2.76 2wrbB1 GLU 187 H 0.03 0.25 0.09 -0.55 8.60 8.42 2wrbB1 GLU 187 HA 0.04 0.12 0.23 -0.75 4.29 3.94 2wrbB1 GLU 187 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 2wrbB1 GLU 187 HB3 0.02 -0.01 0.05 -0.04 1.99 2.02 2wrbB1 GLU 187 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.29 2wrbB1 GLU 187 HG3 0.03 0.06 0.07 -0.04 2.34 2.45 2wrbB1 THR 188 H 0.03 0.03 -0.39 -0.55 8.28 7.40 2wrbB1 THR 188 HA 0.02 0.15 0.52 -0.75 4.39 4.33 2wrbB1 THR 188 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 2wrbB1 THR 188 HG23 0.01 0.03 -0.17 -0.04 1.22 1.05 2wrbB1 GLU 189 H 0.05 0.07 -0.06 -0.55 8.60 8.11 2wrbB1 GLU 189 HA 0.03 0.08 0.35 -0.75 4.29 3.99 2wrbB1 GLU 189 HB2 0.08 -0.01 0.13 -0.04 2.09 2.25 2wrbB1 GLU 189 HB3 0.10 0.04 0.17 -0.04 1.99 2.25 2wrbB1 GLU 189 HG2 0.22 0.09 -0.25 -0.04 2.34 2.37 2wrbB1 GLU 189 HG3 0.13 0.07 0.01 -0.04 2.34 2.51 2wrbB1 GLN 190 H 0.09 0.29 -0.43 -0.55 8.47 7.87 2wrbB1 GLN 190 HA 0.29 0.03 0.28 -0.75 4.36 4.21 2wrbB1 GLN 190 HB2 0.12 -0.05 -0.02 -0.04 2.15 2.16 2wrbB1 GLN 190 HB3 0.09 0.09 0.06 -0.04 2.02 2.21 2wrbB1 GLN 190 HG2 0.07 -0.02 -0.01 -0.04 2.40 2.39 2wrbB1 GLN 190 HG3 0.13 0.11 -0.44 -0.04 2.39 2.16 2wrbB1 GLN 190 HE21 -0.17 -0.06 -0.13 -0.04 6.97 6.57 2wrbB1 GLN 190 HE22 -0.01 0.22 -0.11 -0.04 7.69 7.76 2wrbB1 ARG 191 H 0.05 0.39 -0.16 -0.55 8.46 8.19 2wrbB1 ARG 191 HA 0.06 0.11 0.48 -0.75 4.34 4.22 2wrbB1 ARG 191 HB2 0.02 0.06 0.27 -0.04 1.90 2.21 2wrbB1 ARG 191 HB3 0.02 -0.05 0.04 -0.04 1.80 1.76 2wrbB1 ARG 191 HG2 0.04 0.22 -0.03 -0.04 1.67 1.86 2wrbB1 ARG 191 HG3 0.04 0.03 0.03 -0.04 1.67 1.73 2wrbB1 ARG 191 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 2wrbB1 ARG 191 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2wrbB1 THR 192 H -0.01 0.61 0.01 -0.55 8.28 8.34 2wrbB1 THR 192 HA -0.04 0.07 0.37 -0.75 4.39 4.03 2wrbB1 THR 192 HB -0.06 0.00 0.14 -0.04 4.32 4.36 2wrbB1 THR 192 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 2wrbB1 LEU 193 H -0.13 0.13 -0.92 -0.55 8.37 6.90 2wrbB1 LEU 193 HA -0.37 0.18 1.00 -0.75 4.35 4.41 2wrbB1 LEU 193 HB2 -0.63 0.10 0.08 -0.04 1.64 1.15 2wrbB1 LEU 193 HB3 -1.27 -0.05 0.05 -0.04 1.64 0.33 2wrbB1 LEU 193 HG -0.12 0.14 -0.06 -0.04 1.64 1.56 2wrbB1 LEU 193 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2wrbB1 LEU 193 HD23 -0.33 0.03 -0.10 -0.04 0.89 0.45 2wrbB1 TYR 194 H -0.04 0.21 0.12 -0.55 8.29 8.02 2wrbB1 TYR 194 HA 0.09 0.08 1.07 -0.75 4.56 5.04 2wrbB1 TYR 194 HB2 -0.12 0.19 0.06 -0.04 3.06 3.15 2wrbB1 TYR 194 HB3 -0.45 -0.02 0.24 -0.04 2.98 2.71 2wrbB1 TYR 194 HD2 -0.01 0.13 0.09 -0.04 7.15 7.33 2wrbB1 TYR 194 HE2 0.28 0.16 0.02 -0.04 6.85 7.28 2wrbB1 GLN 195 H 0.04 0.57 0.29 -0.55 8.47 8.83 2wrbB1 GLN 195 HA 0.04 0.03 0.48 -0.75 4.36 4.15 2wrbB1 GLN 195 HB2 0.11 0.04 -0.31 -0.04 2.15 1.95 2wrbB1 GLN 195 HB3 0.06 -0.04 0.07 -0.04 2.02 2.07 2wrbB1 GLN 195 HG2 0.03 -0.03 -0.19 -0.04 2.40 2.17 2wrbB1 GLN 195 HG3 0.04 0.23 -0.24 -0.04 2.39 2.38 2wrbB1 GLN 195 HE21 0.02 -0.07 0.03 -0.04 6.97 6.91 2wrbB1 GLN 195 HE22 0.03 0.04 0.04 -0.04 7.69 7.75 2wrbB1 ASN 196 H 0.04 0.77 -0.07 -0.55 8.53 8.71 2wrbB1 ASN 196 HA 0.03 0.00 0.43 -0.75 4.76 4.46 2wrbB1 ASN 196 HB2 -0.08 0.09 0.01 -0.04 2.88 2.86 2wrbB1 ASN 196 HB3 -0.00 -0.16 0.09 -0.04 2.79 2.68 2wrbB1 ASN 196 HD21 0.08 -0.03 0.10 -0.04 7.03 7.14 2wrbB1 ASN 196 HD22 0.05 -0.07 -0.01 -0.04 7.74 7.67 2wrbB1 VAL 197 H 0.02 -0.01 0.17 -0.55 8.24 7.87 2wrbB1 VAL 197 HA 0.02 0.29 1.05 -0.75 4.13 4.73 2wrbB1 VAL 197 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 2wrbB1 VAL 197 HG13 0.02 -0.01 0.01 -0.04 0.97 0.96 2wrbB1 VAL 197 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 2wrbB1 GLY 198 H 0.02 0.01 0.10 -0.55 8.43 8.02 2wrbB1 GLY 198 HA2 0.03 0.20 0.71 -0.51 4.01 4.43 2wrbB1 GLY 198 HA3 0.04 -0.02 0.41 -0.51 4.01 3.93 2wrbB1 THR 199 H -0.01 0.33 -0.30 -0.55 8.28 7.74 2wrbB1 THR 199 HA -0.01 0.10 0.33 -0.75 4.39 4.05 2wrbB1 THR 199 HB -0.28 -0.05 -0.15 -0.04 4.32 3.80 2wrbB1 THR 199 HG23 -0.17 -0.00 -0.34 -0.04 1.22 0.66 2wrbB1 TYR 200 H -0.37 0.10 0.28 -0.55 8.29 7.75 2wrbB1 TYR 200 HA -0.03 0.24 0.82 -0.75 4.56 4.83 2wrbB1 TYR 200 HB2 -0.00 -0.01 0.00 -0.04 3.06 3.01 2wrbB1 TYR 200 HB3 -0.01 0.09 -0.19 -0.04 2.98 2.82 2wrbB1 TYR 200 HD2 -0.00 0.08 -0.24 -0.04 7.15 6.95 2wrbB1 TYR 200 HE2 0.02 0.03 -0.11 -0.04 6.85 6.75 2wrbB1 VAL 201 H 0.12 0.78 0.40 -0.55 8.24 8.99 2wrbB1 VAL 201 HA -0.06 0.17 1.16 -0.75 4.13 4.65 2wrbB1 VAL 201 HB 0.05 -0.04 0.13 -0.04 2.12 2.22 2wrbB1 VAL 201 HG13 0.06 0.00 -0.18 -0.04 0.97 0.82 2wrbB1 VAL 201 HG23 -0.10 0.02 -0.21 -0.04 0.95 0.62 2wrbB1 SER 202 H 0.07 0.78 0.43 -0.55 8.46 9.19 2wrbB1 SER 202 HA 0.06 0.25 1.21 -0.75 4.49 5.25 2wrbB1 SER 202 HB2 0.29 -0.07 -0.08 -0.04 3.95 4.05 2wrbB1 SER 202 HB3 0.14 -0.01 0.14 -0.04 3.93 4.16 2wrbB1 VAL 203 H -0.10 0.72 0.40 -0.55 8.24 8.72 2wrbB1 VAL 203 HA -0.41 0.39 1.10 -0.75 4.13 4.45 2wrbB1 VAL 203 HB -0.59 -0.04 0.06 -0.04 2.12 1.51 2wrbB1 VAL 203 HG13 -1.36 -0.03 -0.22 -0.04 0.97 -0.68 2wrbB1 VAL 203 HG23 -1.12 -0.00 -0.24 -0.04 0.95 -0.45 2wrbB1 GLY 204 H -0.37 0.42 0.28 -0.55 8.43 8.21 2wrbB1 GLY 204 HA2 -0.13 0.16 0.85 -0.51 4.01 4.38 2wrbB1 GLY 204 HA3 -0.12 0.06 0.28 -0.51 4.01 3.71 2wrbB1 THR 205 H -0.07 0.66 0.32 -0.55 8.28 8.64 2wrbB1 THR 205 HA -0.07 0.37 0.71 -0.75 4.39 4.65 2wrbB1 THR 205 HB -0.02 -0.02 0.32 -0.04 4.32 4.56 2wrbB1 THR 205 HG23 -0.07 0.03 -0.14 -0.04 1.22 1.00 2wrbB1 SER 206 H -0.01 0.17 0.24 -0.55 8.46 8.32 2wrbB1 SER 206 HA -0.01 0.14 0.54 -0.75 4.49 4.41 2wrbB1 SER 206 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 2wrbB1 SER 206 HB3 0.01 0.05 0.17 -0.04 3.93 4.13 2wrbB1 THR 207 H -0.01 -0.31 -0.52 -0.55 8.28 6.90 2wrbB1 THR 207 HA 0.00 0.28 0.93 -0.75 4.39 4.84 2wrbB1 THR 207 HB 0.01 -0.11 -0.03 -0.04 4.32 4.15 2wrbB1 THR 207 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.97 2wrbB1 LEU 208 H -0.01 -0.22 0.07 -0.55 8.37 7.65 2wrbB1 LEU 208 HA 0.00 0.18 0.70 -0.75 4.35 4.49 2wrbB1 LEU 208 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.61 2wrbB1 LEU 208 HB3 -0.04 -0.10 -0.01 -0.04 1.64 1.45 2wrbB1 LEU 208 HG -0.02 0.12 -0.24 -0.04 1.64 1.45 2wrbB1 LEU 208 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 2wrbB1 LEU 208 HD23 0.13 -0.00 -0.20 -0.04 0.89 0.77 2wrbB1 ASN 209 H 0.01 0.20 0.03 -0.55 8.53 8.22 2wrbB1 ASN 209 HA -0.04 0.16 0.52 -0.75 4.76 4.65 2wrbB1 ASN 209 HB2 -0.02 0.12 0.09 -0.04 2.88 3.03 2wrbB1 ASN 209 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.79 2wrbB1 ASN 209 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 2wrbB1 ASN 209 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 2wrbB1 LYS 210 H -0.03 0.76 0.29 -0.55 8.42 8.89 2wrbB1 LYS 210 HA 0.05 0.15 1.01 -0.75 4.32 4.78 2wrbB1 LYS 210 HB2 0.13 -0.07 -0.15 -0.04 1.87 1.74 2wrbB1 LYS 210 HB3 0.17 -0.01 0.09 -0.04 1.79 2.00 2wrbB1 LYS 210 HG2 0.18 0.05 -0.20 -0.04 1.46 1.44 2wrbB1 LYS 210 HG3 0.11 0.03 0.04 -0.04 1.46 1.60 2wrbB1 LYS 210 HD2 0.14 -0.02 -0.04 -0.04 1.69 1.73 2wrbB1 LYS 210 HD3 0.48 -0.03 -0.09 -0.04 1.68 2.01 2wrbB1 LYS 210 HE2 0.26 0.02 -0.13 -0.04 2.99 3.10 2wrbB1 LYS 210 HE3 0.12 0.04 -0.08 -0.04 2.99 3.03 2wrbB1 ARG 211 H 0.05 0.24 0.20 -0.55 8.46 8.39 2wrbB1 ARG 211 HA 0.08 0.31 1.01 -0.75 4.34 4.99 2wrbB1 ARG 211 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.80 2wrbB1 ARG 211 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 2wrbB1 ARG 211 HG2 0.06 0.03 -0.28 -0.04 1.67 1.44 2wrbB1 ARG 211 HG3 0.06 0.00 -0.10 -0.04 1.67 1.60 2wrbB1 ARG 211 HD2 -0.08 -0.01 -0.08 -0.04 3.22 3.00 2wrbB1 ARG 211 HD3 -0.04 -0.02 -0.11 -0.04 3.22 3.01 2wrbB1 SER 212 H 0.12 0.57 0.33 -0.55 8.46 8.93 2wrbB1 SER 212 HA 0.08 0.14 0.95 -0.75 4.49 4.90 2wrbB1 SER 212 HB2 0.10 -0.02 0.02 -0.04 3.95 4.01 2wrbB1 SER 212 HB3 0.10 0.05 -0.02 -0.04 3.93 4.01 2wrbB1 THR 213 H 0.07 0.17 0.16 -0.55 8.28 8.12 2wrbB1 THR 213 HA 0.06 0.22 0.91 -0.75 4.39 4.83 2wrbB1 THR 213 HB 0.04 0.14 0.06 -0.04 4.32 4.52 2wrbB1 THR 213 HG23 0.07 0.07 0.02 -0.04 1.22 1.34 2wrbB1 PRO 214 HA 0.25 0.04 0.37 -0.51 4.44 4.59 2wrbB1 PRO 214 HB2 0.02 -0.05 -0.09 -0.04 2.28 2.12 2wrbB1 PRO 214 HB3 -0.04 0.32 0.08 -0.04 2.02 2.34 2wrbB1 PRO 214 HG2 -0.11 -0.00 -0.08 -0.04 2.03 1.79 2wrbB1 PRO 214 HG3 -0.12 0.05 -0.08 -0.04 2.03 1.84 2wrbB1 PRO 214 HD2 0.00 0.13 0.12 -0.04 3.68 3.90 2wrbB1 PRO 214 HD3 -0.00 0.15 0.01 -0.04 3.65 3.77 2wrbB1 ASP 215 H 0.50 0.17 0.08 -0.55 8.40 8.60 2wrbB1 ASP 215 HA -0.02 0.14 0.84 -0.75 4.63 4.84 2wrbB1 ASP 215 HB2 -0.48 -0.01 0.12 -0.04 2.71 2.30 2wrbB1 ASP 215 HB3 -0.15 0.01 -0.06 -0.04 2.70 2.46 2wrbB1 ILE 216 H 0.00 0.20 0.02 -0.55 8.25 7.92 2wrbB1 ILE 216 HA 0.02 0.37 0.68 -0.75 4.18 4.49 2wrbB1 ILE 216 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 2wrbB1 ILE 216 HG12 0.04 -0.03 -0.20 -0.04 1.49 1.26 2wrbB1 ILE 216 HG13 0.03 -0.01 -0.32 -0.04 1.21 0.87 2wrbB1 ILE 216 HG23 0.03 -0.03 -0.41 -0.04 0.93 0.47 2wrbB1 ILE 216 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 2wrbB1 ALA 217 H 0.01 0.59 0.15 -0.55 8.40 8.60 2wrbB1 ALA 217 HA 0.00 -0.01 0.58 -0.75 4.34 4.15 2wrbB1 ALA 217 HB3 -0.02 0.03 -0.16 -0.04 1.41 1.22 2wrbB1 THR 218 H 0.01 0.04 0.17 -0.55 8.28 7.94 2wrbB1 THR 218 HA 0.02 0.14 0.75 -0.75 4.39 4.55 2wrbB1 THR 218 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 2wrbB1 THR 218 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 2wrbB1 ARG 219 H 0.02 0.15 0.23 -0.55 8.46 8.31 2wrbB1 ARG 219 HA 0.01 0.13 0.82 -0.75 4.34 4.54 2wrbB1 ARG 219 HB2 0.02 0.18 0.10 -0.04 1.90 2.16 2wrbB1 ARG 219 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 2wrbB1 ARG 219 HG2 0.00 0.04 -0.25 -0.04 1.67 1.42 2wrbB1 ARG 219 HG3 0.01 0.06 -0.56 -0.04 1.67 1.14 2wrbB1 ARG 219 HD2 0.03 0.23 -0.06 -0.04 3.22 3.37 2wrbB1 ARG 219 HD3 0.01 -0.11 -0.06 -0.04 3.22 3.02 2wrbB1 PRO 220 HA 0.01 -0.03 0.53 -0.51 4.44 4.43 2wrbB1 PRO 220 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 2wrbB1 PRO 220 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 2wrbB1 PRO 220 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2wrbB1 PRO 220 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2wrbB1 PRO 220 HD2 0.01 0.14 0.22 -0.04 3.68 4.01 2wrbB1 PRO 220 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 2wrbB1 LYS 221 H 0.01 0.04 0.14 -0.55 8.42 8.05 2wrbB1 LYS 221 HA 0.01 0.29 0.27 -0.75 4.32 4.13 2wrbB1 LYS 221 HB2 0.00 -0.04 0.08 -0.04 1.87 1.88 2wrbB1 LYS 221 HB3 0.00 -0.16 -0.22 -0.04 1.79 1.37 2wrbB1 LYS 221 HG2 0.01 0.04 -0.24 -0.04 1.46 1.23 2wrbB1 LYS 221 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.42 2wrbB1 LYS 221 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2wrbB1 LYS 221 HD3 0.01 0.03 -0.13 -0.04 1.68 1.55 2wrbB1 LYS 221 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2wrbB1 LYS 221 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2wrbB1 VAL 222 H -0.01 1.08 0.31 -0.55 8.24 9.07 2wrbB1 VAL 222 HA -0.01 0.11 0.91 -0.75 4.13 4.39 2wrbB1 VAL 222 HB -0.01 0.14 0.17 -0.04 2.12 2.37 2wrbB1 VAL 222 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 2wrbB1 VAL 222 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2wrbB1 ASN 223 H -0.01 0.18 0.13 -0.55 8.53 8.28 2wrbB1 ASN 223 HA -0.02 0.03 0.35 -0.75 4.76 4.37 2wrbB1 ASN 223 HB2 -0.07 0.18 0.29 -0.04 2.88 3.24 2wrbB1 ASN 223 HB3 -0.03 -0.00 0.26 -0.04 2.79 2.97 2wrbB1 ASN 223 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.95 2wrbB1 ASN 223 HD22 -0.03 0.15 0.05 -0.04 7.74 7.87 2wrbB1 GLY 224 H -0.01 0.07 -0.35 -0.55 8.43 7.60 2wrbB1 GLY 224 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.64 2wrbB1 GLY 224 HA3 -0.01 0.05 0.20 -0.51 4.01 3.75 2wrbB1 LEU 225 H -0.04 0.34 -0.76 -0.55 8.37 7.37 2wrbB1 LEU 225 HA -0.01 0.06 1.06 -0.75 4.35 4.71 2wrbB1 LEU 225 HB2 -0.16 0.36 0.15 -0.04 1.64 1.95 2wrbB1 LEU 225 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 2wrbB1 LEU 225 HG -0.08 0.11 -0.12 -0.04 1.64 1.50 2wrbB1 LEU 225 HD13 -0.55 -0.02 -0.01 -0.04 0.93 0.30 2wrbB1 LEU 225 HD23 0.05 -0.03 0.11 -0.04 0.89 0.98 2wrbB1 GLY 226 H 0.04 0.02 0.22 -0.55 8.43 8.17 2wrbB1 GLY 226 HA2 0.02 0.33 0.68 -0.51 4.01 4.54 2wrbB1 GLY 226 HA3 0.03 -0.07 0.32 -0.51 4.01 3.79 2wrbB1 SER 227 H 0.10 -0.18 0.10 -0.55 8.46 7.93 2wrbB1 SER 227 HA 0.09 0.33 0.56 -0.75 4.49 4.71 2wrbB1 SER 227 HB2 0.39 0.06 -0.05 -0.04 3.95 4.32 2wrbB1 SER 227 HB3 0.22 -0.24 0.13 -0.04 3.93 3.99 2wrbB1 ARG 228 H 0.12 0.45 0.28 -0.55 8.46 8.76 2wrbB1 ARG 228 HA 0.24 0.32 0.60 -0.75 4.34 4.75 2wrbB1 ARG 228 HB2 0.19 -0.05 0.01 -0.04 1.90 2.01 2wrbB1 ARG 228 HB3 0.15 -0.11 -0.02 -0.04 1.80 1.78 2wrbB1 ARG 228 HG2 0.09 0.21 -1.00 -0.04 1.67 0.93 2wrbB1 ARG 228 HG3 0.06 -0.04 -0.16 -0.04 1.67 1.49 2wrbB1 ARG 228 HD2 0.08 -0.14 -0.11 -0.04 3.22 3.01 2wrbB1 ARG 228 HD3 0.09 0.02 -0.22 -0.04 3.22 3.06 2wrbB1 MET 229 H 0.24 0.67 0.40 -0.55 8.47 9.23 2wrbB1 MET 229 HA -0.22 0.21 0.96 -0.75 4.52 4.72 2wrbB1 MET 229 HB2 0.18 0.09 -0.01 -0.04 2.15 2.37 2wrbB1 MET 229 HB3 -0.65 -0.04 -0.14 -0.04 2.03 1.16 2wrbB1 MET 229 HG2 -0.29 0.02 -0.13 -0.04 2.63 2.19 2wrbB1 MET 229 HG3 -0.43 -0.00 -0.32 -0.04 2.56 1.77 2wrbB1 MET 229 HE3 -1.88 -0.00 -0.18 -0.04 2.10 -0.00 2wrbB1 GLU 230 H -0.39 0.65 0.22 -0.55 8.60 8.53 2wrbB1 GLU 230 HA -0.07 0.13 0.97 -0.75 4.29 4.56 2wrbB1 GLU 230 HB2 0.10 -0.01 -0.03 -0.04 2.09 2.11 2wrbB1 GLU 230 HB3 -0.09 0.07 0.20 -0.04 1.99 2.13 2wrbB1 GLU 230 HG2 -0.08 0.00 -0.29 -0.04 2.34 1.93 2wrbB1 GLU 230 HG3 0.01 -0.07 -0.12 -0.04 2.34 2.12 2wrbB1 PHE 231 H -0.04 0.62 0.37 -0.55 8.34 8.74 2wrbB1 PHE 231 HA -0.46 0.31 1.05 -0.75 4.62 4.77 2wrbB1 PHE 231 HB2 -1.08 -0.11 0.16 -0.04 3.15 2.09 2wrbB1 PHE 231 HB3 -0.88 0.09 0.04 -0.04 3.06 2.27 2wrbB1 PHE 231 HD2 -0.29 0.14 -0.16 -0.04 7.28 6.94 2wrbB1 PHE 231 HE2 -0.22 0.07 -0.18 -0.04 7.38 7.01 2wrbB1 PHE 231 HZ -0.39 -0.01 -0.16 -0.04 7.32 6.71 2wrbB1 SER 232 H -0.83 0.58 0.35 -0.55 8.46 8.01 2wrbB1 SER 232 HA -0.33 0.09 0.85 -0.75 4.49 4.34 2wrbB1 SER 232 HB2 -1.63 0.02 -0.06 -0.04 3.95 2.23 2wrbB1 SER 232 HB3 -0.56 -0.02 0.08 -0.04 3.93 3.39 2wrbB1 TRP 233 H -0.52 0.23 0.17 -0.55 7.97 7.31 2wrbB1 TRP 233 HA -0.27 0.26 0.95 -0.75 4.62 4.80 2wrbB1 TRP 233 HB2 0.12 0.07 -0.02 -0.04 3.23 3.36 2wrbB1 TRP 233 HB3 0.06 -0.00 -0.22 -0.04 3.23 3.02 2wrbB1 TRP 233 HD1 0.29 -0.00 -0.14 -0.04 7.22 7.32 2wrbB1 TRP 233 HE1 0.16 0.34 0.03 -0.04 10.20 10.68 2wrbB1 TRP 233 HE3 0.13 0.11 -0.40 -0.04 7.59 7.39 2wrbB1 TRP 233 HZ2 0.06 -0.09 -0.13 -0.04 7.44 7.24 2wrbB1 TRP 233 HZ3 0.09 0.00 -0.22 -0.04 7.13 6.97 2wrbB1 TRP 233 HH2 0.07 0.02 -0.15 -0.04 7.19 7.08 2wrbB1 THR 234 H 0.56 0.63 0.35 -0.55 8.28 9.27 2wrbB1 THR 234 HA -0.10 0.15 0.64 -0.75 4.39 4.33 2wrbB1 THR 234 HB 0.31 0.04 -0.09 -0.04 4.32 4.53 2wrbB1 THR 234 HG23 0.42 0.01 -0.14 -0.04 1.22 1.47 2wrbB1 LEU 235 H 0.14 0.15 0.05 -0.55 8.37 8.17 2wrbB1 LEU 235 HA 0.29 0.29 0.98 -0.75 4.35 5.15 2wrbB1 LEU 235 HB2 0.23 -0.05 0.10 -0.04 1.64 1.87 2wrbB1 LEU 235 HB3 0.16 -0.01 0.04 -0.04 1.64 1.79 2wrbB1 LEU 235 HG 0.45 -0.01 -0.15 -0.04 1.64 1.88 2wrbB1 LEU 235 HD13 0.21 0.00 -0.07 -0.04 0.93 1.03 2wrbB1 LEU 235 HD23 0.17 0.03 -0.29 -0.04 0.89 0.76 2wrbB1 LEU 236 H 0.18 0.63 0.15 -0.55 8.37 8.79 2wrbB1 LEU 236 HA 0.08 -0.08 0.38 -0.75 4.35 3.98 2wrbB1 LEU 236 HB2 0.14 -0.02 0.03 -0.04 1.64 1.74 2wrbB1 LEU 236 HB3 0.14 0.03 0.16 -0.04 1.64 1.93 2wrbB1 LEU 236 HG 0.06 0.16 -0.19 -0.04 1.64 1.62 2wrbB1 LEU 236 HD13 0.03 -0.09 -0.19 -0.04 0.93 0.64 2wrbB1 LEU 236 HD23 0.16 -0.00 -0.11 -0.04 0.89 0.90 2wrbB1 ASP 237 H 0.04 0.02 0.21 -0.55 8.40 8.12 2wrbB1 ASP 237 HA 0.01 0.07 0.37 -0.75 4.63 4.33 2wrbB1 ASP 237 HB2 0.03 -0.08 0.15 -0.04 2.71 2.77 2wrbB1 ASP 237 HB3 0.02 0.12 0.05 -0.04 2.70 2.85 2wrbB1 MET 238 H -0.08 0.10 0.10 -0.55 8.47 8.05 2wrbB1 MET 238 HA -0.44 0.12 0.51 -0.75 4.52 3.95 2wrbB1 MET 238 HB2 -0.17 -0.02 0.10 -0.04 2.15 2.02 2wrbB1 MET 238 HB3 -1.04 0.06 -0.06 -0.04 2.03 0.95 2wrbB1 MET 238 HG2 -0.39 0.01 -0.40 -0.04 2.63 1.81 2wrbB1 MET 238 HG3 -0.16 -0.07 -0.18 -0.04 2.56 2.11 2wrbB1 MET 238 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 2wrbB1 TRP 239 H -0.44 0.55 0.33 -0.55 7.97 7.87 2wrbB1 TRP 239 HA -0.04 0.07 0.35 -0.75 4.62 4.26 2wrbB1 TRP 239 HB2 -0.01 0.14 0.11 -0.04 3.23 3.43 2wrbB1 TRP 239 HB3 -0.02 -0.05 0.14 -0.04 3.23 3.25 2wrbB1 TRP 239 HD1 0.00 0.06 -0.16 -0.04 7.22 7.08 2wrbB1 TRP 239 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 2wrbB1 TRP 239 HE3 -0.03 0.02 0.04 -0.04 7.59 7.58 2wrbB1 TRP 239 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 2wrbB1 TRP 239 HZ3 -0.02 -0.01 0.09 -0.04 7.13 7.15 2wrbB1 TRP 239 HH2 -0.00 0.04 0.05 -0.04 7.19 7.24 2wrbB1 ASP 240 H 0.02 0.23 -0.74 -0.55 8.40 7.36 2wrbB1 ASP 240 HA 0.05 0.13 0.74 -0.75 4.63 4.80 2wrbB1 ASP 240 HB2 0.04 0.03 -0.04 -0.04 2.71 2.71 2wrbB1 ASP 240 HB3 0.02 0.02 -0.01 -0.04 2.70 2.70 2wrbB1 THR 241 H -0.01 0.12 0.22 -0.55 8.28 8.06 2wrbB1 THR 241 HA -0.05 0.33 1.10 -0.75 4.39 5.01 2wrbB1 THR 241 HB -0.03 -0.03 -0.01 -0.04 4.32 4.21 2wrbB1 THR 241 HG23 -0.05 -0.00 -0.28 -0.04 1.22 0.85 2wrbB1 ILE 242 H -0.01 0.43 0.27 -0.55 8.25 8.39 2wrbB1 ILE 242 HA -0.16 0.36 1.09 -0.75 4.18 4.71 2wrbB1 ILE 242 HB -0.03 -0.06 -0.03 -0.04 1.89 1.73 2wrbB1 ILE 242 HG12 -0.82 0.04 -0.19 -0.04 1.49 0.47 2wrbB1 ILE 242 HG13 -0.33 -0.01 -0.03 -0.04 1.21 0.81 2wrbB1 ILE 242 HG23 0.05 0.04 0.06 -0.04 0.93 1.05 2wrbB1 ILE 242 HD13 -0.21 -0.01 -0.14 -0.04 0.88 0.49 2wrbB1 ASN 243 H -0.27 0.58 0.29 -0.55 8.53 8.59 2wrbB1 ASN 243 HA -0.13 0.17 1.04 -0.75 4.76 5.08 2wrbB1 ASN 243 HB2 -0.12 -0.04 0.12 -0.04 2.88 2.79 2wrbB1 ASN 243 HB3 -0.07 0.07 -0.07 -0.04 2.79 2.68 2wrbB1 ASN 243 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 2wrbB1 ASN 243 HD22 -0.04 0.01 -0.09 -0.04 7.74 7.57 2wrbB1 PHE 244 H 0.02 0.78 0.42 -0.55 8.34 9.01 2wrbB1 PHE 244 HA -0.11 0.27 1.08 -0.75 4.62 5.11 2wrbB1 PHE 244 HB2 0.12 0.07 0.18 -0.04 3.15 3.48 2wrbB1 PHE 244 HB3 0.02 -0.04 0.04 -0.04 3.06 3.05 2wrbB1 PHE 244 HD2 -0.12 0.08 -0.05 -0.04 7.28 7.15 2wrbB1 PHE 244 HE2 -0.25 -0.02 -0.14 -0.04 7.38 6.93 2wrbB1 PHE 244 HZ 0.09 -0.02 -0.15 -0.04 7.32 7.20 2wrbB1 GLU 245 H 0.11 0.51 0.37 -0.55 8.60 9.05 2wrbB1 GLU 245 HA 0.13 0.34 0.73 -0.75 4.29 4.73 2wrbB1 GLU 245 HB2 0.09 0.04 -0.10 -0.04 2.09 2.08 2wrbB1 GLU 245 HB3 0.13 -0.06 0.04 -0.04 1.99 2.06 2wrbB1 GLU 245 HG2 0.22 -0.04 -0.23 -0.04 2.34 2.26 2wrbB1 GLU 245 HG3 0.13 0.05 -0.01 -0.04 2.34 2.47 2wrbB1 SER 246 H 0.03 0.51 0.28 -0.55 8.46 8.74 2wrbB1 SER 246 HA -0.46 0.23 0.94 -0.75 4.49 4.44 2wrbB1 SER 246 HB2 -0.07 0.00 -0.20 -0.04 3.95 3.65 2wrbB1 SER 246 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 2wrbB1 THR 247 H -0.76 0.34 0.35 -0.55 8.28 7.67 2wrbB1 THR 247 HA 0.03 0.22 0.96 -0.75 4.39 4.85 2wrbB1 THR 247 HB -0.08 0.01 0.22 -0.04 4.32 4.43 2wrbB1 THR 247 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.18 2wrbB1 GLY 248 H -0.31 0.07 -0.11 -0.55 8.43 7.53 2wrbB1 GLY 248 HA2 -1.15 0.09 0.39 -0.51 4.01 2.83 2wrbB1 GLY 248 HA3 -0.80 0.19 0.58 -0.51 4.01 3.47 2wrbB1 ASN 249 H -0.87 0.31 0.14 -0.55 8.53 7.57 2wrbB1 ASN 249 HA -0.47 0.06 0.31 -0.75 4.76 3.90 2wrbB1 ASN 249 HB2 -0.32 0.29 -0.03 -0.04 2.88 2.78 2wrbB1 ASN 249 HB3 -0.25 -0.07 0.20 -0.04 2.79 2.64 2wrbB1 ASN 249 HD21 -0.08 -0.08 -0.04 -0.04 7.03 6.78 2wrbB1 ASN 249 HD22 -0.14 0.48 0.12 -0.04 7.74 8.17 2wrbB1 LEU 250 H -0.17 0.02 -0.34 -0.55 8.37 7.33 2wrbB1 LEU 250 HA -0.10 0.26 0.90 -0.75 4.35 4.65 2wrbB1 LEU 250 HB2 -0.08 -0.01 0.04 -0.04 1.64 1.55 2wrbB1 LEU 250 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.47 2wrbB1 LEU 250 HG -0.23 -0.04 -0.39 -0.04 1.64 0.93 2wrbB1 LEU 250 HD13 -0.11 -0.00 -0.17 -0.04 0.93 0.61 2wrbB1 LEU 250 HD23 -0.17 0.00 -0.10 -0.04 0.89 0.58 2wrbB1 ILE 251 H -0.12 0.67 0.17 -0.55 8.25 8.43 2wrbB1 ILE 251 HA -0.13 0.24 0.89 -0.75 4.18 4.43 2wrbB1 ILE 251 HB -0.21 -0.16 0.09 -0.04 1.89 1.57 2wrbB1 ILE 251 HG12 -0.35 0.01 -0.41 -0.04 1.49 0.70 2wrbB1 ILE 251 HG13 -0.47 -0.07 -0.25 -0.04 1.21 0.38 2wrbB1 ILE 251 HG23 0.19 0.01 -0.26 -0.04 0.93 0.83 2wrbB1 ILE 251 HD13 -0.90 0.04 -0.19 -0.04 0.88 -0.21 2wrbB1 ALA 252 H -0.17 0.32 0.10 -0.55 8.40 8.10 2wrbB1 ALA 252 HA -0.18 0.03 0.47 -0.75 4.34 3.91 2wrbB1 ALA 252 HB3 -0.29 0.02 0.02 -0.04 1.41 1.11 2wrbB1 PRO 253 HA 0.10 0.10 0.65 -0.51 4.44 4.78 2wrbB1 PRO 253 HB2 0.07 -0.03 -0.13 -0.04 2.28 2.15 2wrbB1 PRO 253 HB3 0.15 0.10 0.21 -0.04 2.02 2.44 2wrbB1 PRO 253 HG2 0.23 -0.07 -0.02 -0.04 2.03 2.13 2wrbB1 PRO 253 HG3 0.27 0.35 0.13 -0.04 2.03 2.73 2wrbB1 PRO 253 HD2 -0.37 0.09 0.14 -0.04 3.68 3.50 2wrbB1 PRO 253 HD3 -0.50 0.01 0.24 -0.04 3.65 3.36 2wrbB1 GLU 254 H 0.07 0.65 0.39 -0.55 8.60 9.17 2wrbB1 GLU 254 HA -0.08 0.28 0.76 -0.75 4.29 4.50 2wrbB1 GLU 254 HB2 -0.00 0.10 -0.06 -0.04 2.09 2.08 2wrbB1 GLU 254 HB3 -0.20 0.09 0.06 -0.04 1.99 1.91 2wrbB1 GLU 254 HG2 -0.92 -0.11 -0.10 -0.04 2.34 1.17 2wrbB1 GLU 254 HG3 -0.22 -0.01 -0.01 -0.04 2.34 2.06 2wrbB1 TYR 255 H 0.05 0.30 0.27 -0.55 8.29 8.37 2wrbB1 TYR 255 HA -0.20 0.08 0.99 -0.75 4.56 4.67 2wrbB1 TYR 255 HB2 -0.30 0.05 0.09 -0.04 3.06 2.86 2wrbB1 TYR 255 HB3 -0.47 0.08 0.01 -0.04 2.98 2.56 2wrbB1 TYR 255 HD2 -0.11 0.01 -0.20 -0.04 7.15 6.81 2wrbB1 TYR 255 HE2 -0.03 0.06 -0.06 -0.04 6.85 6.78 2wrbB1 GLY 256 H -0.21 0.64 0.33 -0.55 8.43 8.64 2wrbB1 GLY 256 HA2 -0.08 0.21 0.90 -0.51 4.01 4.52 2wrbB1 GLY 256 HA3 -0.17 -0.03 0.36 -0.51 4.01 3.66 2wrbB1 PHE 257 H 0.06 0.38 0.15 -0.55 8.34 8.38 2wrbB1 PHE 257 HA -0.31 0.17 0.71 -0.75 4.62 4.43 2wrbB1 PHE 257 HB2 -0.12 -0.08 0.08 -0.04 3.15 2.99 2wrbB1 PHE 257 HB3 -0.72 0.03 -0.09 -0.04 3.06 2.23 2wrbB1 PHE 257 HD2 -0.37 0.00 -0.21 -0.04 7.28 6.66 2wrbB1 PHE 257 HE2 -0.19 -0.00 -0.11 -0.04 7.38 7.04 2wrbB1 PHE 257 HZ -0.25 0.18 -0.02 -0.04 7.32 7.19 2wrbB1 LYS 258 H -0.16 0.57 0.20 -0.55 8.42 8.46 2wrbB1 LYS 258 HA -0.01 0.16 0.56 -0.75 4.32 4.27 2wrbB1 LYS 258 HB2 -0.07 -0.05 0.16 -0.04 1.87 1.87 2wrbB1 LYS 258 HB3 0.03 0.02 -0.05 -0.04 1.79 1.75 2wrbB1 LYS 258 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2wrbB1 LYS 258 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 2wrbB1 LYS 258 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 2wrbB1 LYS 258 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2wrbB1 LYS 258 HE2 0.12 -0.04 -0.07 -0.04 2.99 2.97 2wrbB1 LYS 258 HE3 0.02 0.12 -0.01 -0.04 2.99 3.07 2wrbB1 ILE 259 H 0.03 0.73 0.28 -0.55 8.25 8.73 2wrbB1 ILE 259 HA 0.05 0.34 1.07 -0.75 4.18 4.88 2wrbB1 ILE 259 HB 0.18 0.01 -0.21 -0.04 1.89 1.82 2wrbB1 ILE 259 HG12 0.04 -0.02 -0.42 -0.04 1.49 1.06 2wrbB1 ILE 259 HG13 0.15 0.03 -0.04 -0.04 1.21 1.31 2wrbB1 ILE 259 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 2wrbB1 ILE 259 HD13 0.07 -0.00 -0.19 -0.04 0.88 0.71 2wrbB1 SER 260 H 0.03 0.64 0.35 -0.55 8.46 8.93 2wrbB1 SER 260 HA 0.02 0.15 1.05 -0.75 4.49 4.95 2wrbB1 SER 260 HB2 0.05 0.03 -0.04 -0.04 3.95 3.94 2wrbB1 SER 260 HB3 0.08 -0.01 0.14 -0.04 3.93 4.10 2wrbB1 LYS 261 H -0.01 0.36 0.23 -0.55 8.42 8.45 2wrbB1 LYS 261 HA -0.07 0.02 0.76 -0.75 4.32 4.27 2wrbB1 LYS 261 HB2 -0.08 -0.03 0.13 -0.04 1.87 1.86 2wrbB1 LYS 261 HB3 -0.09 0.12 0.08 -0.04 1.79 1.85 2wrbB1 LYS 261 HG2 -0.00 -0.11 0.07 -0.04 1.46 1.38 2wrbB1 LYS 261 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 2wrbB1 LYS 261 HD2 -0.04 0.03 -0.08 -0.04 1.69 1.57 2wrbB1 LYS 261 HD3 0.02 -0.10 -0.04 -0.04 1.68 1.52 2wrbB1 LYS 261 HE2 -0.02 -0.04 0.11 -0.04 2.99 3.00 2wrbB1 LYS 261 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 2wrbB1 ARG 262 H -0.03 0.18 0.03 -0.55 8.46 8.08 2wrbB1 ARG 262 HA -0.06 0.07 0.29 -0.75 4.34 3.89 2wrbB1 ARG 262 HB2 -0.09 0.03 0.18 -0.04 1.90 1.98 2wrbB1 ARG 262 HB3 -0.10 0.02 0.30 -0.04 1.80 1.98 2wrbB1 ARG 262 HG2 -0.13 -0.05 -0.18 -0.04 1.67 1.27 2wrbB1 ARG 262 HG3 -0.10 0.02 -0.17 -0.04 1.67 1.37 2wrbB1 ARG 262 HD2 -0.13 -0.00 -0.31 -0.04 3.22 2.73 2wrbB1 ARG 262 HD3 -0.20 -0.02 -0.56 -0.04 3.22 2.39 2wrbB1 GLY 263 H -0.10 0.23 -0.02 -0.55 8.43 7.99 2wrbB1 GLY 263 HA2 -0.08 0.09 0.46 -0.51 4.01 3.96 2wrbB1 GLY 263 HA3 -0.15 0.02 0.36 -0.51 4.01 3.73 2wrbB1 SER 264 H -0.16 0.22 0.05 -0.55 8.46 8.02 2wrbB1 SER 264 HA -0.12 0.08 0.43 -0.75 4.49 4.12 2wrbB1 SER 264 HB2 -0.05 0.15 0.13 -0.04 3.95 4.14 2wrbB1 SER 264 HB3 -0.01 -0.10 -0.15 -0.04 3.93 3.63 2wrbB1 SER 265 H -0.08 0.13 -0.12 -0.55 8.46 7.83 2wrbB1 SER 265 HA 0.25 0.15 0.80 -0.75 4.49 4.94 2wrbB1 SER 265 HB2 0.14 0.06 0.03 -0.04 3.95 4.14 2wrbB1 SER 265 HB3 0.09 0.17 -0.04 -0.04 3.93 4.11 2wrbB1 GLY 266 H 0.08 0.34 0.25 -0.55 8.43 8.55 2wrbB1 GLY 266 HA2 -0.04 0.05 0.47 -0.51 4.01 3.99 2wrbB1 GLY 266 HA3 -0.00 0.13 0.28 -0.51 4.01 3.91 2wrbB1 ILE 267 H -0.03 0.14 0.06 -0.55 8.25 7.88 2wrbB1 ILE 267 HA -0.01 0.18 0.95 -0.75 4.18 4.54 2wrbB1 ILE 267 HB -0.06 -0.05 0.02 -0.04 1.89 1.76 2wrbB1 ILE 267 HG12 -0.09 0.07 -0.14 -0.04 1.49 1.29 2wrbB1 ILE 267 HG13 -0.08 -0.01 -0.19 -0.04 1.21 0.89 2wrbB1 ILE 267 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.53 2wrbB1 ILE 267 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.55 2wrbB1 MET 268 H 0.04 0.76 0.33 -0.55 8.47 9.05 2wrbB1 MET 268 HA -0.03 0.14 0.91 -0.75 4.52 4.78 2wrbB1 MET 268 HB2 -0.04 0.05 -0.11 -0.04 2.15 2.01 2wrbB1 MET 268 HB3 0.16 -0.01 0.05 -0.04 2.03 2.19 2wrbB1 MET 268 HG2 0.01 -0.06 -0.32 -0.04 2.63 2.21 2wrbB1 MET 268 HG3 -0.06 0.07 -0.31 -0.04 2.56 2.22 2wrbB1 MET 268 HE3 -0.21 0.02 -0.14 -0.04 2.10 1.73 2wrbB1 LYS 269 H -0.04 0.15 0.08 -0.55 8.42 8.07 2wrbB1 LYS 269 HA -0.04 0.22 0.45 -0.75 4.32 4.19 2wrbB1 LYS 269 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.92 2wrbB1 LYS 269 HB3 -0.02 -0.05 -0.12 -0.04 1.79 1.56 2wrbB1 LYS 269 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 2wrbB1 LYS 269 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.31 2wrbB1 LYS 269 HD2 -0.03 0.09 -0.41 -0.04 1.69 1.29 2wrbB1 LYS 269 HD3 -0.04 -0.05 -0.48 -0.04 1.68 1.06 2wrbB1 LYS 269 HE2 -0.04 -0.05 -0.19 -0.04 2.99 2.67 2wrbB1 LYS 269 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.84 2wrbB1 THR 270 H -0.04 0.66 0.40 -0.55 8.28 8.75 2wrbB1 THR 270 HA -0.03 0.06 0.60 -0.75 4.39 4.26 2wrbB1 THR 270 HB -0.04 0.11 -0.25 -0.04 4.32 4.10 2wrbB1 THR 270 HG23 -0.03 0.07 -0.20 -0.04 1.22 1.02 2wrbB1 GLU 271 H -0.02 0.15 0.18 -0.55 8.60 8.36 2wrbB1 GLU 271 HA -0.03 0.15 0.69 -0.75 4.29 4.35 2wrbB1 GLU 271 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 2wrbB1 GLU 271 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 2wrbB1 GLU 271 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 2wrbB1 GLU 271 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2wrbB1 GLY 272 H -0.02 -0.03 -0.10 -0.55 8.43 7.73 2wrbB1 GLY 272 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 2wrbB1 GLY 272 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 2wrbB1 THR 273 H -0.03 0.19 0.17 -0.55 8.28 8.06 2wrbB1 THR 273 HA -0.06 0.16 0.91 -0.75 4.39 4.64 2wrbB1 THR 273 HB -0.05 -0.04 0.10 -0.04 4.32 4.28 2wrbB1 THR 273 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.07 2wrbB1 LEU 274 H -0.08 0.07 0.12 -0.55 8.37 7.93 2wrbB1 LEU 274 HA -0.03 0.05 0.27 -0.75 4.35 3.88 2wrbB1 LEU 274 HB2 -0.10 0.02 0.10 -0.04 1.64 1.61 2wrbB1 LEU 274 HB3 -0.07 0.02 0.04 -0.04 1.64 1.59 2wrbB1 LEU 274 HG -0.04 -0.09 -0.05 -0.04 1.64 1.42 2wrbB1 LEU 274 HD13 -0.04 0.03 -0.15 -0.04 0.93 0.73 2wrbB1 LEU 274 HD23 -0.08 0.03 0.02 -0.04 0.89 0.82 2wrbB1 GLU 275 H -0.01 0.06 0.24 -0.55 8.60 8.34 2wrbB1 GLU 275 HA -0.02 0.22 0.98 -0.75 4.29 4.72 2wrbB1 GLU 275 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 2wrbB1 GLU 275 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2wrbB1 GLU 275 HG2 -0.02 0.07 0.06 -0.04 2.34 2.41 2wrbB1 GLU 275 HG3 -0.02 0.12 -0.12 -0.04 2.34 2.29 2wrbB1 ASN 276 H -0.01 -0.03 0.17 -0.55 8.53 8.11 2wrbB1 ASN 276 HA -0.00 0.00 0.39 -0.75 4.76 4.39 2wrbB1 ASN 276 HB2 -0.01 -0.05 -0.12 -0.04 2.88 2.67 2wrbB1 ASN 276 HB3 -0.01 0.28 0.09 -0.04 2.79 3.12 2wrbB1 ASN 276 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 2wrbB1 ASN 276 HD22 -0.01 0.02 0.05 -0.04 7.74 7.77 2wrbB1 CYS 277 H 0.00 0.00 0.07 -0.55 8.50 8.03 2wrbB1 CYS 277 HA 0.00 0.21 0.66 -0.75 4.58 4.70 2wrbB1 CYS 277 HB2 -0.00 -0.03 0.15 -0.04 2.97 3.06 2wrbB1 CYS 277 HB3 -0.00 0.10 -0.07 -0.04 2.97 2.96 2wrbB1 GLU 278 H 0.00 0.19 0.15 -0.55 8.60 8.39 2wrbB1 GLU 278 HA 0.02 0.20 0.96 -0.75 4.29 4.72 2wrbB1 GLU 278 HB2 0.01 0.02 -0.07 -0.04 2.09 2.01 2wrbB1 GLU 278 HB3 0.00 0.01 0.02 -0.04 1.99 1.97 2wrbB1 GLU 278 HG2 0.01 0.03 -0.04 -0.04 2.34 2.29 2wrbB1 GLU 278 HG3 0.01 -0.01 0.00 -0.04 2.34 2.29 2wrbB1 THR 279 H 0.01 0.29 0.24 -0.55 8.28 8.27 2wrbB1 THR 279 HA -0.01 0.07 0.27 -0.75 4.39 3.97 2wrbB1 THR 279 HB -0.01 0.19 -0.01 -0.04 4.32 4.45 2wrbB1 THR 279 HG23 -0.02 0.04 -0.37 -0.04 1.22 0.84 2wrbB1 LYS 280 H -0.03 0.28 0.23 -0.55 8.42 8.35 2wrbB1 LYS 280 HA 0.00 0.09 0.93 -0.75 4.32 4.58 2wrbB1 LYS 280 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 2wrbB1 LYS 280 HB3 -0.01 0.03 0.22 -0.04 1.79 1.99 2wrbB1 LYS 280 HG2 0.01 0.01 0.08 -0.04 1.46 1.53 2wrbB1 LYS 280 HG3 -0.00 -0.11 -0.16 -0.04 1.46 1.15 2wrbB1 LYS 280 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2wrbB1 LYS 280 HD3 -0.00 0.06 0.03 -0.04 1.68 1.72 2wrbB1 LYS 280 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2wrbB1 LYS 280 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 2wrbB1 CYS 281 H -0.07 0.05 0.01 -0.55 8.50 7.94 2wrbB1 CYS 281 HA -0.18 0.22 0.70 -0.75 4.58 4.56 2wrbB1 CYS 281 HB2 -0.14 0.37 -0.37 -0.04 2.97 2.80 2wrbB1 CYS 281 HB3 -0.12 0.01 0.07 -0.04 2.97 2.89 2wrbB1 GLN 282 H -0.24 0.79 0.24 -0.55 8.47 8.72 2wrbB1 GLN 282 HA -0.14 0.06 0.99 -0.75 4.36 4.53 2wrbB1 GLN 282 HB2 -0.20 -0.04 -0.12 -0.04 2.15 1.75 2wrbB1 GLN 282 HB3 -0.45 0.06 0.09 -0.04 2.02 1.68 2wrbB1 GLN 282 HG2 -0.32 -0.04 -0.16 -0.04 2.40 1.85 2wrbB1 GLN 282 HG3 -0.20 0.15 -0.42 -0.04 2.39 1.89 2wrbB1 GLN 282 HE21 -0.01 0.40 0.05 -0.04 6.97 7.37 2wrbB1 GLN 282 HE22 -0.06 0.59 -0.07 -0.04 7.69 8.11 2wrbB1 THR 283 H -0.12 0.59 0.33 -0.55 8.28 8.53 2wrbB1 THR 283 HA -0.21 0.36 0.99 -0.75 4.39 4.78 2wrbB1 THR 283 HB -0.17 0.05 -0.02 -0.04 4.32 4.14 2wrbB1 THR 283 HG23 -0.13 0.01 -0.17 -0.04 1.22 0.89 2wrbB1 PRO 284 HA -0.14 0.10 0.35 -0.51 4.44 4.24 2wrbB1 PRO 284 HB2 -0.36 -0.01 -0.03 -0.04 2.28 1.83 2wrbB1 PRO 284 HB3 -0.19 0.18 0.12 -0.04 2.02 2.10 2wrbB1 PRO 284 HG2 -0.89 -0.06 0.10 -0.04 2.03 1.14 2wrbB1 PRO 284 HG3 -0.30 0.11 0.10 -0.04 2.03 1.90 2wrbB1 PRO 284 HD2 -0.89 -0.01 0.10 -0.04 3.68 2.84 2wrbB1 PRO 284 HD3 -0.37 0.50 0.22 -0.04 3.65 3.96 2wrbB1 LEU 285 H -0.21 0.05 -0.36 -0.55 8.37 7.31 2wrbB1 LEU 285 HA 0.01 0.18 0.73 -0.75 4.35 4.51 2wrbB1 LEU 285 HB2 -0.29 -0.01 -0.10 -0.04 1.64 1.20 2wrbB1 LEU 285 HB3 -0.19 -0.01 -0.01 -0.04 1.64 1.38 2wrbB1 LEU 285 HG 0.10 -0.03 -0.06 -0.04 1.64 1.62 2wrbB1 LEU 285 HD13 -0.01 0.03 0.01 -0.04 0.93 0.93 2wrbB1 LEU 285 HD23 0.05 0.01 -0.13 -0.04 0.89 0.77 2wrbB1 GLY 286 H -0.04 0.25 -0.34 -0.55 8.43 7.75 2wrbB1 GLY 286 HA2 0.06 0.24 0.05 -0.51 4.01 3.85 2wrbB1 GLY 286 HA3 0.25 -0.16 0.40 -0.51 4.01 3.99 2wrbB1 ALA 287 H 0.03 -0.01 0.18 -0.55 8.40 8.05 2wrbB1 ALA 287 HA -0.05 0.13 1.03 -0.75 4.34 4.70 2wrbB1 ALA 287 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 2wrbB1 ILE 288 H -0.08 0.66 0.38 -0.55 8.25 8.65 2wrbB1 ILE 288 HA -0.02 0.14 0.80 -0.75 4.18 4.35 2wrbB1 ILE 288 HB -0.16 0.06 0.09 -0.04 1.89 1.84 2wrbB1 ILE 288 HG12 -0.07 0.07 -0.15 -0.04 1.49 1.29 2wrbB1 ILE 288 HG13 -0.13 -0.03 -0.14 -0.04 1.21 0.87 2wrbB1 ILE 288 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 2wrbB1 ILE 288 HD13 -0.46 -0.01 -0.15 -0.04 0.88 0.22 2wrbB1 ASN 289 H -0.02 0.22 0.09 -0.55 8.53 8.27 2wrbB1 ASN 289 HA -0.04 0.14 0.78 -0.75 4.76 4.89 2wrbB1 ASN 289 HB2 -0.02 0.04 -0.06 -0.04 2.88 2.81 2wrbB1 ASN 289 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.87 2wrbB1 ASN 289 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 2wrbB1 ASN 289 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.69 2wrbB1 THR 290 H -0.04 0.33 0.06 -0.55 8.28 8.08 2wrbB1 THR 290 HA -0.02 0.14 0.87 -0.75 4.39 4.62 2wrbB1 THR 290 HB -0.01 0.03 -0.25 -0.04 4.32 4.05 2wrbB1 THR 290 HG23 -0.05 0.05 -0.16 -0.04 1.22 1.02 2wrbB1 THR 291 H -0.02 0.11 0.17 -0.55 8.28 7.99 2wrbB1 THR 291 HA -0.04 0.23 0.77 -0.75 4.39 4.60 2wrbB1 THR 291 HB -0.02 0.05 0.06 -0.04 4.32 4.36 2wrbB1 THR 291 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.13 2wrbB1 LEU 292 H -0.02 -0.14 -0.06 -0.55 8.37 7.60 2wrbB1 LEU 292 HA -0.02 0.11 0.46 -0.75 4.35 4.14 2wrbB1 LEU 292 HB2 0.01 -0.08 0.01 -0.04 1.64 1.53 2wrbB1 LEU 292 HB3 0.03 0.27 0.01 -0.04 1.64 1.91 2wrbB1 LEU 292 HG 0.01 -0.15 0.05 -0.04 1.64 1.50 2wrbB1 LEU 292 HD13 0.04 -0.05 -0.34 -0.04 0.93 0.54 2wrbB1 LEU 292 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 2wrbB1 PRO 293 HA -0.37 0.15 0.50 -0.51 4.44 4.21 2wrbB1 PRO 293 HB2 -0.92 -0.05 0.06 -0.04 2.28 1.32 2wrbB1 PRO 293 HB3 -0.51 0.10 0.22 -0.04 2.02 1.78 2wrbB1 PRO 293 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 2wrbB1 PRO 293 HG3 -0.10 0.11 0.24 -0.04 2.03 2.24 2wrbB1 PRO 293 HD2 0.06 0.31 0.38 -0.04 3.68 4.38 2wrbB1 PRO 293 HD3 -0.02 0.03 0.34 -0.04 3.65 3.96 2wrbB1 PHE 294 H 0.04 0.34 0.09 -0.55 8.34 8.25 2wrbB1 PHE 294 HA -0.09 0.25 0.98 -0.75 4.62 5.01 2wrbB1 PHE 294 HB2 -0.04 -0.09 -0.03 -0.04 3.15 2.94 2wrbB1 PHE 294 HB3 -0.09 0.07 0.05 -0.04 3.06 3.05 2wrbB1 PHE 294 HD2 -0.08 0.06 -0.05 -0.04 7.28 7.16 2wrbB1 PHE 294 HE2 0.10 0.00 -0.00 -0.04 7.38 7.44 2wrbB1 PHE 294 HZ 0.17 -0.00 -0.00 -0.04 7.32 7.44 2wrbB1 HIS 295 H 0.04 0.70 0.20 -0.55 8.41 8.81 2wrbB1 HIS 295 HA 0.04 0.21 0.57 -0.75 4.63 4.70 2wrbB1 HIS 295 HB2 0.03 0.04 0.08 -0.04 3.26 3.37 2wrbB1 HIS 295 HB3 0.01 0.02 -0.26 -0.04 3.20 2.93 2wrbB1 HIS 295 HD2 0.00 0.09 -0.53 -0.04 6.97 6.49 2wrbB1 HIS 295 HE1 0.12 0.19 -0.11 -0.04 7.75 7.92 2wrbB1 ASN 296 H 0.11 0.35 0.19 -0.55 8.53 8.63 2wrbB1 ASN 296 HA -0.44 0.13 0.86 -0.75 4.76 4.56 2wrbB1 ASN 296 HB2 -0.14 -0.00 0.22 -0.04 2.88 2.92 2wrbB1 ASN 296 HB3 -0.19 -0.00 -0.07 -0.04 2.79 2.48 2wrbB1 ASN 296 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.90 2wrbB1 ASN 296 HD22 -0.05 0.71 0.15 -0.04 7.74 8.50 2wrbB1 VAL 297 H 0.66 0.09 -0.04 -0.55 8.24 8.40 2wrbB1 VAL 297 HA 0.11 0.12 0.27 -0.75 4.13 3.87 2wrbB1 VAL 297 HB 0.26 0.03 -0.05 -0.04 2.12 2.32 2wrbB1 VAL 297 HG13 -0.14 -0.00 -0.31 -0.04 0.97 0.48 2wrbB1 VAL 297 HG23 0.15 0.01 -0.26 -0.04 0.95 0.81 2wrbB1 HIS 298 H 0.40 0.17 -0.28 -0.55 8.41 8.16 2wrbB1 HIS 298 HA -0.01 0.13 0.43 -0.75 4.63 4.42 2wrbB1 HIS 298 HB2 -0.06 0.22 -0.34 -0.04 3.26 3.03 2wrbB1 HIS 298 HB3 -0.06 -0.06 -0.21 -0.04 3.20 2.82 2wrbB1 HIS 298 HD2 -0.05 0.04 0.00 -0.04 6.97 6.92 2wrbB1 HIS 298 HE1 -0.07 0.00 0.06 -0.04 7.75 7.70 2wrbB1 PRO 299 HA -1.03 0.11 0.37 -0.51 4.44 3.38 2wrbB1 PRO 299 HB2 -0.29 0.03 -0.04 -0.04 2.28 1.94 2wrbB1 PRO 299 HB3 -0.85 0.04 0.03 -0.04 2.02 1.21 2wrbB1 PRO 299 HG2 -0.20 -0.01 0.09 -0.04 2.03 1.86 2wrbB1 PRO 299 HG3 -0.27 0.06 0.04 -0.04 2.03 1.82 2wrbB1 PRO 299 HD2 -0.99 0.12 0.19 -0.04 3.68 2.95 2wrbB1 PRO 299 HD3 -0.41 0.18 0.08 -0.04 3.65 3.45 2wrbB1 LEU 300 H 0.44 0.08 -0.17 -0.55 8.37 8.17 2wrbB1 LEU 300 HA -0.03 0.10 0.62 -0.75 4.35 4.28 2wrbB1 LEU 300 HB2 0.02 -0.02 0.21 -0.04 1.64 1.80 2wrbB1 LEU 300 HB3 -0.04 0.05 0.16 -0.04 1.64 1.78 2wrbB1 LEU 300 HG 0.10 -0.05 0.03 -0.04 1.64 1.67 2wrbB1 LEU 300 HD13 0.07 0.00 0.07 -0.04 0.93 1.02 2wrbB1 LEU 300 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2wrbB1 THR 301 H -0.07 0.29 0.14 -0.55 8.28 8.09 2wrbB1 THR 301 HA -0.16 0.25 0.89 -0.75 4.39 4.61 2wrbB1 THR 301 HB -0.17 -0.04 -0.13 -0.04 4.32 3.95 2wrbB1 THR 301 HG23 -0.06 -0.01 -0.28 -0.04 1.22 0.83 2wrbB1 ILE 302 H -0.26 0.52 0.28 -0.55 8.25 8.24 2wrbB1 ILE 302 HA -0.33 0.36 0.81 -0.75 4.18 4.27 2wrbB1 ILE 302 HB -0.46 -0.11 0.10 -0.04 1.89 1.38 2wrbB1 ILE 302 HG12 -0.17 0.25 -0.00 -0.04 1.49 1.53 2wrbB1 ILE 302 HG13 -0.25 -0.03 -0.44 -0.04 1.21 0.45 2wrbB1 ILE 302 HG23 -0.25 -0.01 -0.04 -0.04 0.93 0.59 2wrbB1 ILE 302 HD13 -0.20 -0.04 -0.16 -0.04 0.88 0.43 2wrbB1 GLY 303 H -0.88 0.56 0.31 -0.55 8.43 7.88 2wrbB1 GLY 303 HA2 -0.95 -0.01 0.34 -0.51 4.01 2.88 2wrbB1 GLY 303 HA3 -0.33 0.21 0.94 -0.51 4.01 4.33 2wrbB1 GLU 304 H -0.11 0.55 0.29 -0.55 8.60 8.79 2wrbB1 GLU 304 HA -0.10 0.30 0.77 -0.75 4.29 4.49 2wrbB1 GLU 304 HB2 -0.02 -0.04 0.20 -0.04 2.09 2.18 2wrbB1 GLU 304 HB3 -0.04 0.06 -0.05 -0.04 1.99 1.93 2wrbB1 GLU 304 HG2 0.04 0.08 -0.16 -0.04 2.34 2.25 2wrbB1 GLU 304 HG3 0.10 -0.08 -0.31 -0.04 2.34 2.01 2wrbB1 CYS 305 H -0.14 0.27 0.13 -0.55 8.50 8.21 2wrbB1 CYS 305 HA -0.15 0.14 0.68 -0.75 4.58 4.51 2wrbB1 CYS 305 HB2 -0.12 -0.00 -0.08 -0.04 2.97 2.73 2wrbB1 CYS 305 HB3 -0.12 0.09 -0.07 -0.04 2.97 2.82 2wrbB1 PRO 306 HA -0.18 0.20 0.49 -0.51 4.44 4.44 2wrbB1 PRO 306 HB2 0.14 -0.13 -0.42 -0.04 2.28 1.82 2wrbB1 PRO 306 HB3 -0.10 0.22 -0.41 -0.04 2.02 1.69 2wrbB1 PRO 306 HG2 -0.06 -0.11 -0.20 -0.04 2.03 1.62 2wrbB1 PRO 306 HG3 -0.09 0.17 -0.13 -0.04 2.03 1.93 2wrbB1 PRO 306 HD2 -0.30 0.01 -0.01 -0.04 3.68 3.34 2wrbB1 PRO 306 HD3 -0.18 0.11 0.10 -0.04 3.65 3.63 2wrbB1 LYS 307 H -0.41 0.54 0.29 -0.55 8.42 8.28 2wrbB1 LYS 307 HA -0.28 0.03 0.57 -0.75 4.32 3.89 2wrbB1 LYS 307 HB2 -0.78 0.15 0.26 -0.04 1.87 1.46 2wrbB1 LYS 307 HB3 -0.39 -0.04 -0.04 -0.04 1.79 1.28 2wrbB1 LYS 307 HG2 -3.37 -0.04 0.07 -0.04 1.46 -1.92 2wrbB1 LYS 307 HG3 -1.47 -0.03 0.07 -0.04 1.46 -0.01 2wrbB1 LYS 307 HD2 -0.53 -0.02 -0.04 -0.04 1.69 1.06 2wrbB1 LYS 307 HD3 -0.91 0.07 0.09 -0.04 1.68 0.89 2wrbB1 LYS 307 HE2 -0.40 -0.06 0.05 -0.04 2.99 2.54 2wrbB1 LYS 307 HE3 -0.32 -0.05 0.02 -0.04 2.99 2.61 2wrbB1 TYR 308 H 0.07 0.12 0.19 -0.55 8.29 8.12 2wrbB1 TYR 308 HA -0.49 0.27 0.63 -0.75 4.56 4.22 2wrbB1 TYR 308 HB2 -0.10 0.06 0.04 -0.04 3.06 3.02 2wrbB1 TYR 308 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.00 2wrbB1 TYR 308 HD2 -0.30 -0.04 -0.22 -0.04 7.15 6.55 2wrbB1 TYR 308 HE2 -0.06 -0.01 -0.31 -0.04 6.85 6.43 2wrbB1 VAL 309 H -0.72 0.55 0.39 -0.55 8.24 7.90 2wrbB1 VAL 309 HA -0.13 0.14 0.82 -0.75 4.13 4.20 2wrbB1 VAL 309 HB -0.03 0.13 -0.21 -0.04 2.12 1.96 2wrbB1 VAL 309 HG13 -0.18 -0.02 -0.31 -0.04 0.97 0.42 2wrbB1 VAL 309 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.66 2wrbB1 LYS 310 H -0.12 0.16 0.06 -0.55 8.42 7.96 2wrbB1 LYS 310 HA -0.22 0.21 0.77 -0.75 4.32 4.33 2wrbB1 LYS 310 HB2 -0.05 -0.02 0.15 -0.04 1.87 1.91 2wrbB1 LYS 310 HB3 -0.05 -0.00 0.23 -0.04 1.79 1.92 2wrbB1 LYS 310 HG2 -0.05 0.05 0.00 -0.04 1.46 1.42 2wrbB1 LYS 310 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.30 2wrbB1 LYS 310 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2wrbB1 LYS 310 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2wrbB1 LYS 310 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2wrbB1 LYS 310 HE3 0.06 0.00 -0.03 -0.04 2.99 2.97 2wrbB1 SER 311 H -0.17 0.42 -0.24 -0.55 8.46 7.92 2wrbB1 SER 311 HA -0.07 0.18 0.86 -0.75 4.49 4.71 2wrbB1 SER 311 HB2 -0.12 -0.00 -0.25 -0.04 3.95 3.54 2wrbB1 SER 311 HB3 -0.08 -0.02 -0.09 -0.04 3.93 3.69 2wrbB1 GLU 312 H -0.04 0.06 0.15 -0.55 8.60 8.22 2wrbB1 GLU 312 HA -0.03 0.25 0.87 -0.75 4.29 4.63 2wrbB1 GLU 312 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.06 2wrbB1 GLU 312 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2wrbB1 GLU 312 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.27 2wrbB1 GLU 312 HG3 -0.03 -0.05 -0.26 -0.04 2.34 1.96 2wrbB1 LYS 313 H -0.04 0.10 0.16 -0.55 8.42 8.09 2wrbB1 LYS 313 HA -0.01 0.16 0.52 -0.75 4.32 4.24 2wrbB1 LYS 313 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 2wrbB1 LYS 313 HB3 -0.01 0.09 -0.15 -0.04 1.79 1.68 2wrbB1 LYS 313 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.36 2wrbB1 LYS 313 HG3 -0.03 -0.02 -0.18 -0.04 1.46 1.20 2wrbB1 LYS 313 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2wrbB1 LYS 313 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2wrbB1 LYS 313 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 2wrbB1 LYS 313 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.84 2wrbB1 LEU 314 H -0.01 0.17 -0.03 -0.55 8.37 7.95 2wrbB1 LEU 314 HA -0.05 0.20 0.65 -0.75 4.35 4.40 2wrbB1 LEU 314 HB2 -0.02 -0.10 0.00 -0.04 1.64 1.48 2wrbB1 LEU 314 HB3 -0.05 0.04 0.02 -0.04 1.64 1.62 2wrbB1 LEU 314 HG -0.12 -0.03 -0.39 -0.04 1.64 1.06 2wrbB1 LEU 314 HD13 -0.32 0.01 -0.18 -0.04 0.93 0.41 2wrbB1 LEU 314 HD23 -0.17 0.06 -0.14 -0.04 0.89 0.60 2wrbB1 VAL 315 H -0.02 0.20 0.03 -0.55 8.24 7.90 2wrbB1 VAL 315 HA 0.01 0.20 1.05 -0.75 4.13 4.64 2wrbB1 VAL 315 HB -0.00 -0.01 0.11 -0.04 2.12 2.17 2wrbB1 VAL 315 HG13 0.02 0.03 -0.37 -0.04 0.97 0.61 2wrbB1 VAL 315 HG23 0.00 -0.03 -0.10 -0.04 0.95 0.78 2wrbB1 LEU 316 H 0.02 0.49 0.35 -0.55 8.37 8.69 2wrbB1 LEU 316 HA 0.01 0.10 0.73 -0.75 4.35 4.43 2wrbB1 LEU 316 HB2 0.03 0.00 0.17 -0.04 1.64 1.80 2wrbB1 LEU 316 HB3 0.03 0.09 -0.08 -0.04 1.64 1.63 2wrbB1 LEU 316 HG 0.01 0.06 0.02 -0.04 1.64 1.69 2wrbB1 LEU 316 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 2wrbB1 LEU 316 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2wrbB1 ALA 317 H 0.01 0.16 0.19 -0.55 8.40 8.22 2wrbB1 ALA 317 HA 0.03 0.04 0.74 -0.75 4.34 4.40 2wrbB1 ALA 317 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2wrbB1 THR 318 H 0.09 0.33 0.31 -0.55 8.28 8.46 2wrbB1 THR 318 HA 0.09 0.19 0.83 -0.75 4.39 4.75 2wrbB1 THR 318 HB 0.19 -0.00 -0.06 -0.04 4.32 4.40 2wrbB1 THR 318 HG23 0.07 0.02 -0.27 -0.04 1.22 1.01 2wrbB1 GLY 319 H 0.18 0.35 0.22 -0.55 8.43 8.64 2wrbB1 GLY 319 HA2 -0.41 0.17 0.67 -0.51 4.01 3.93 2wrbB1 GLY 319 HA3 0.28 -0.10 0.40 -0.51 4.01 4.08 2wrbB1 LEU 320 H -0.72 0.09 0.13 -0.55 8.37 7.32 2wrbB1 LEU 320 HA -0.57 0.24 0.69 -0.75 4.35 3.95 2wrbB1 LEU 320 HB2 -0.47 0.02 0.13 -0.04 1.64 1.27 2wrbB1 LEU 320 HB3 -1.36 -0.01 0.04 -0.04 1.64 0.28 2wrbB1 LEU 320 HG -0.34 0.08 -0.09 -0.04 1.64 1.25 2wrbB1 LEU 320 HD13 -0.14 0.02 0.03 -0.04 0.93 0.79 2wrbB1 LEU 320 HD23 -0.80 -0.06 0.10 -0.04 0.89 0.09 2wrbB1 ARG 321 H -0.25 0.10 0.11 -0.55 8.46 7.87 2wrbB1 ARG 321 HA -0.14 0.15 0.53 -0.75 4.34 4.13 2wrbB1 ARG 321 HB2 -0.13 -0.05 0.08 -0.04 1.90 1.76 2wrbB1 ARG 321 HB3 -0.19 -0.06 0.05 -0.04 1.80 1.56 2wrbB1 ARG 321 HG2 -0.09 0.09 -0.34 -0.04 1.67 1.28 2wrbB1 ARG 321 HG3 -0.09 0.05 0.01 -0.04 1.67 1.61 2wrbB1 ARG 321 HD2 -0.11 -0.02 -0.09 -0.04 3.22 2.96 2wrbB1 ARG 321 HD3 -0.07 0.05 -0.04 -0.04 3.22 3.12 2wrbB1 ASN 322 H -0.12 0.54 0.24 -0.55 8.53 8.65 2wrbB1 ASN 322 HA -0.13 0.02 0.56 -0.75 4.76 4.46 2wrbB1 ASN 322 HB2 -0.14 -0.10 -0.40 -0.04 2.88 2.20 2wrbB1 ASN 322 HB3 -0.09 0.06 -0.09 -0.04 2.79 2.64 2wrbB1 ASN 322 HD21 -0.11 -0.01 -0.38 -0.04 7.03 6.48 2wrbB1 ASN 322 HD22 -0.12 0.07 -0.24 -0.04 7.74 7.41 2wrbB1 VAL 323 H -0.02 0.16 0.07 -0.55 8.24 7.91 2wrbB1 VAL 323 HA -0.02 0.28 0.99 -0.75 4.13 4.62 2wrbB1 VAL 323 HB 0.13 -0.09 0.17 -0.04 2.12 2.29 2wrbB1 VAL 323 HG13 0.01 0.01 0.27 -0.04 0.97 1.23 2wrbB1 VAL 323 HG23 -0.03 0.05 -0.34 -0.04 0.95 0.60 2wrbB1 PRO 324 HA -0.01 0.10 0.26 -0.51 4.44 4.28 2wrbB1 PRO 324 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 2wrbB1 PRO 324 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2wrbB1 PRO 324 HG2 -0.02 0.06 -0.00 -0.04 2.03 2.02 2wrbB1 PRO 324 HG3 -0.03 0.08 -0.06 -0.04 2.03 1.97 2wrbB1 PRO 324 HD2 -0.02 0.14 0.11 -0.04 3.68 3.87 2wrbB1 PRO 324 HD3 -0.04 0.17 -0.52 -0.04 3.65 3.22 2wrbB1 GLY 330 HA2 -0.05 0.06 0.12 -0.51 4.01 3.63 2wrbB1 GLY 330 HA3 -0.03 -0.13 0.21 -0.51 4.01 3.55 2wrbB1 LEU 331 H -0.04 0.09 0.12 -0.55 8.37 7.99 2wrbB1 LEU 331 HA -0.21 0.13 0.43 -0.75 4.35 3.95 2wrbB1 LEU 331 HB2 -0.16 -0.08 0.17 -0.04 1.64 1.53 2wrbB1 LEU 331 HB3 -1.13 0.04 -0.07 -0.04 1.64 0.44 2wrbB1 LEU 331 HG -0.32 0.04 0.06 -0.04 1.64 1.37 2wrbB1 LEU 331 HD13 -0.12 0.01 0.00 -0.04 0.93 0.79 2wrbB1 LEU 331 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.77 2wrbB1 PHE 332 H 0.09 -0.07 -0.27 -0.55 8.34 7.53 2wrbB1 PHE 332 HA -0.01 0.28 0.79 -0.75 4.62 4.93 2wrbB1 PHE 332 HB2 -0.06 -0.09 -0.17 -0.04 3.15 2.78 2wrbB1 PHE 332 HB3 -0.01 0.05 0.05 -0.04 3.06 3.10 2wrbB1 PHE 332 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.19 2wrbB1 PHE 332 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 2wrbB1 PHE 332 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2wrbB1 GLY 333 H 0.01 0.06 -0.27 -0.55 8.43 7.69 2wrbB1 GLY 333 HA2 -0.02 0.24 0.20 -0.51 4.01 3.92 2wrbB1 GLY 333 HA3 0.04 0.09 0.18 -0.51 4.01 3.82 2wrbB1 ALA 334 H -0.09 -0.06 -0.23 -0.55 8.40 7.48 2wrbB1 ALA 334 HA -0.87 0.11 0.79 -0.75 4.34 3.61 2wrbB1 ALA 334 HB3 -0.27 0.01 0.06 -0.04 1.41 1.17 2wrbB1 ILE 335 H -0.27 -0.00 0.11 -0.55 8.25 7.54 2wrbB1 ILE 335 HA -0.42 0.16 0.43 -0.75 4.18 3.60 2wrbB1 ILE 335 HB -0.34 -0.04 0.06 -0.04 1.89 1.54 2wrbB1 ILE 335 HG12 -1.13 0.06 -0.04 -0.04 1.49 0.34 2wrbB1 ILE 335 HG13 -0.42 -0.08 0.09 -0.04 1.21 0.76 2wrbB1 ILE 335 HG23 -0.79 0.02 -0.19 -0.04 0.93 -0.07 2wrbB1 ILE 335 HD13 -0.45 0.02 -0.14 -0.04 0.88 0.26 2wrbB1 ALA 336 H 0.01 0.21 -0.19 -0.55 8.40 7.89 2wrbB1 ALA 336 HA -0.01 0.20 1.04 -0.75 4.34 4.82 2wrbB1 ALA 336 HB3 -0.06 0.00 1.01 -0.04 1.41 2.32 2wrbB1 GLY 337 H -0.13 0.25 -0.79 -0.55 8.43 7.22 2wrbB1 GLY 337 HA2 -0.04 0.16 0.67 -0.51 4.01 4.29 2wrbB1 GLY 337 HA3 -0.10 -0.02 -0.15 -0.51 4.01 3.23 2wrbB1 PHE 338 H -0.15 0.56 0.27 -0.55 8.34 8.47 2wrbB1 PHE 338 HA -0.05 0.10 0.61 -0.75 4.62 4.54 2wrbB1 PHE 338 HB2 -0.09 0.04 0.19 -0.04 3.15 3.24 2wrbB1 PHE 338 HB3 -0.08 0.03 0.17 -0.04 3.06 3.14 2wrbB1 PHE 338 HD2 -0.15 0.08 -0.24 -0.04 7.28 6.93 2wrbB1 PHE 338 HE2 -0.46 -0.05 -0.07 -0.04 7.38 6.75 2wrbB1 PHE 338 HZ -1.07 -0.05 -0.04 -0.04 7.32 6.11 2wrbB1 ILE 339 H -0.56 0.33 -0.04 -0.55 8.25 7.43 2wrbB1 ILE 339 HA -0.04 0.23 0.84 -0.75 4.18 4.47 2wrbB1 ILE 339 HB -0.17 -0.01 0.13 -0.04 1.89 1.80 2wrbB1 ILE 339 HG12 -0.15 0.08 -0.14 -0.04 1.49 1.24 2wrbB1 ILE 339 HG13 -1.33 -0.09 -0.06 -0.04 1.21 -0.31 2wrbB1 ILE 339 HG23 -0.16 0.03 0.09 -0.04 0.93 0.84 2wrbB1 ILE 339 HD13 -0.08 0.04 0.04 -0.04 0.88 0.85 2wrbB1 GLU 340 H 0.01 0.18 -0.01 -0.55 8.60 8.24 2wrbB1 GLU 340 HA -0.00 0.13 -0.01 -0.75 4.29 3.65 2wrbB1 GLU 340 HB2 0.02 -0.05 0.11 -0.04 2.09 2.12 2wrbB1 GLU 340 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2wrbB1 GLU 340 HG2 0.01 0.10 -0.02 -0.04 2.34 2.40 2wrbB1 GLU 340 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 2wrbB1 GLY 341 H -0.05 0.11 -0.10 -0.55 8.43 7.84 2wrbB1 GLY 341 HA2 -0.00 0.15 0.92 -0.51 4.01 4.56 2wrbB1 GLY 341 HA3 -0.02 0.04 0.34 -0.51 4.01 3.85 2wrbB1 GLY 342 H -0.10 0.69 0.37 -0.55 8.43 8.85 2wrbB1 GLY 342 HA2 -1.07 0.10 0.84 -0.51 4.01 3.37 2wrbB1 GLY 342 HA3 -0.29 0.03 0.24 -0.51 4.01 3.48 2wrbB1 TRP 343 H -0.31 0.56 0.20 -0.55 7.97 7.87 2wrbB1 TRP 343 HA -0.11 0.19 0.95 -0.75 4.62 4.89 2wrbB1 TRP 343 HB2 -0.17 -0.02 0.06 -0.04 3.23 3.05 2wrbB1 TRP 343 HB3 -0.31 -0.11 -0.00 -0.04 3.23 2.76 2wrbB1 TRP 343 HD1 -0.09 0.16 -0.43 -0.04 7.22 6.82 2wrbB1 TRP 343 HE1 -0.08 0.05 -0.13 -0.04 10.20 10.01 2wrbB1 TRP 343 HE3 0.11 -0.07 -0.25 -0.04 7.59 7.33 2wrbB1 TRP 343 HZ2 0.02 0.07 -0.25 -0.04 7.44 7.25 2wrbB1 TRP 343 HZ3 0.21 0.04 -0.55 -0.04 7.13 6.80 2wrbB1 TRP 343 HH2 0.16 -0.07 -0.64 -0.04 7.19 6.61 2wrbB1 GLN 344 H 0.08 0.24 0.16 -0.55 8.47 8.40 2wrbB1 GLN 344 HA 0.07 0.31 0.61 -0.75 4.36 4.59 2wrbB1 GLN 344 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 2wrbB1 GLN 344 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2wrbB1 GLN 344 HG2 0.02 0.13 0.01 -0.04 2.40 2.51 2wrbB1 GLN 344 HG3 0.03 -0.01 0.07 -0.04 2.39 2.45 2wrbB1 GLN 344 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 2wrbB1 GLN 344 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2wrbB1 GLY 345 H -0.13 -0.01 -0.23 -0.55 8.43 7.51 2wrbB1 GLY 345 HA2 -0.12 0.08 0.26 -0.51 4.01 3.73 2wrbB1 GLY 345 HA3 -0.73 -0.00 0.18 -0.51 4.01 2.95 2wrbB1 MET 346 H -0.16 0.19 -0.47 -0.55 8.47 7.48 2wrbB1 MET 346 HA -0.04 0.01 0.65 -0.75 4.52 4.39 2wrbB1 MET 346 HB2 0.24 -0.01 -0.14 -0.04 2.15 2.20 2wrbB1 MET 346 HB3 0.17 0.13 -0.09 -0.04 2.03 2.19 2wrbB1 MET 346 HG2 0.07 0.10 -0.38 -0.04 2.63 2.38 2wrbB1 MET 346 HG3 0.12 -0.18 -0.12 -0.04 2.56 2.34 2wrbB1 MET 346 HE3 0.16 0.06 -0.48 -0.04 2.10 1.81 2wrbB1 ILE 347 H -0.01 -0.07 0.19 -0.55 8.25 7.81 2wrbB1 ILE 347 HA -0.16 0.26 0.83 -0.75 4.18 4.35 2wrbB1 ILE 347 HB -0.03 -0.03 -0.03 -0.04 1.89 1.76 2wrbB1 ILE 347 HG12 -0.00 0.13 -0.28 -0.04 1.49 1.30 2wrbB1 ILE 347 HG13 -0.02 0.01 -0.42 -0.04 1.21 0.74 2wrbB1 ILE 347 HG23 -0.05 0.00 0.00 -0.04 0.93 0.85 2wrbB1 ILE 347 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2wrbB1 ASP 348 H -0.02 -0.11 0.13 -0.55 8.40 7.85 2wrbB1 ASP 348 HA -0.08 0.13 0.33 -0.75 4.63 4.26 2wrbB1 ASP 348 HB2 -0.00 -0.07 0.02 -0.04 2.71 2.61 2wrbB1 ASP 348 HB3 -0.02 0.09 0.10 -0.04 2.70 2.83 2wrbB1 GLY 349 H -0.10 0.11 -0.31 -0.55 8.43 7.57 2wrbB1 GLY 349 HA2 -0.33 0.21 0.53 -0.51 4.01 3.91 2wrbB1 GLY 349 HA3 -0.15 -0.04 0.18 -0.51 4.01 3.49 2wrbB1 TRP 350 H -0.18 0.12 0.17 -0.55 7.97 7.53 2wrbB1 TRP 350 HA -0.10 0.13 0.57 -0.75 4.62 4.47 2wrbB1 TRP 350 HB2 -0.77 -0.01 0.19 -0.04 3.23 2.60 2wrbB1 TRP 350 HB3 -1.09 0.02 0.03 -0.04 3.23 2.16 2wrbB1 TRP 350 HD1 0.20 0.03 -0.02 -0.04 7.22 7.39 2wrbB1 TRP 350 HE1 0.47 -0.02 -0.02 -0.04 10.20 10.59 2wrbB1 TRP 350 HE3 0.06 -0.02 0.06 -0.04 7.59 7.65 2wrbB1 TRP 350 HZ2 0.19 -0.04 -0.12 -0.04 7.44 7.43 2wrbB1 TRP 350 HZ3 0.25 -0.05 -0.51 -0.04 7.13 6.78 2wrbB1 TRP 350 HH2 0.16 0.06 -0.06 -0.04 7.19 7.30 2wrbB1 TYR 351 H -0.12 0.10 0.12 -0.55 8.29 7.84 2wrbB1 TYR 351 HA 0.05 0.30 1.00 -0.75 4.56 5.16 2wrbB1 TYR 351 HB2 0.00 -0.03 -0.03 -0.04 3.06 2.97 2wrbB1 TYR 351 HB3 -0.00 0.17 0.18 -0.04 2.98 3.29 2wrbB1 TYR 351 HD2 0.08 0.03 -0.14 -0.04 7.15 7.08 2wrbB1 TYR 351 HE2 0.06 0.07 -0.08 -0.04 6.85 6.86 2wrbB1 GLY 352 H 0.04 0.72 0.37 -0.55 8.43 9.01 2wrbB1 GLY 352 HA2 -0.27 0.03 0.51 -0.51 4.01 3.77 2wrbB1 GLY 352 HA3 0.12 0.01 0.39 -0.51 4.01 4.02 2wrbB1 TYR 353 H 0.41 0.53 0.22 -0.55 8.29 8.90 2wrbB1 TYR 353 HA 0.51 0.45 1.04 -0.75 4.56 5.80 2wrbB1 TYR 353 HB2 0.24 0.01 -0.07 -0.04 3.06 3.19 2wrbB1 TYR 353 HB3 0.27 -0.07 0.14 -0.04 2.98 3.28 2wrbB1 TYR 353 HD2 0.20 0.10 -0.07 -0.04 7.15 7.34 2wrbB1 TYR 353 HE2 0.12 0.02 -0.07 -0.04 6.85 6.89 2wrbB1 HIS 354 H 0.43 -0.02 0.25 -0.55 8.41 8.52 2wrbB1 HIS 354 HA -0.14 0.33 1.13 -0.75 4.63 5.20 2wrbB1 HIS 354 HB2 -0.74 -0.01 -0.05 -0.04 3.26 2.42 2wrbB1 HIS 354 HB3 -0.18 -0.23 0.15 -0.04 3.20 2.90 2wrbB1 HIS 354 HD2 -0.26 -0.11 -0.34 -0.04 6.97 6.21 2wrbB1 HIS 354 HE1 -0.95 -0.06 -0.09 -0.04 7.75 6.60 2wrbB1 HIS 355 H 0.21 -0.21 0.18 -0.55 8.41 8.04 2wrbB1 HIS 355 HA 0.09 0.22 0.55 -0.75 4.63 4.73 2wrbB1 HIS 355 HB2 0.01 0.11 0.16 -0.04 3.26 3.50 2wrbB1 HIS 355 HB3 0.03 -0.14 -0.17 -0.04 3.20 2.88 2wrbB1 HIS 355 HD2 -0.08 -0.06 -0.29 -0.04 6.97 6.50 2wrbB1 HIS 355 HE1 -0.08 -0.04 -0.14 -0.04 7.75 7.44 2wrbB1 SER 356 H 0.11 0.31 0.20 -0.55 8.46 8.54 2wrbB1 SER 356 HA -0.13 0.12 0.93 -0.75 4.49 4.66 2wrbB1 SER 356 HB2 0.05 -0.05 -0.02 -0.04 3.95 3.89 2wrbB1 SER 356 HB3 0.04 0.00 0.12 -0.04 3.93 4.06 2wrbB1 ASN 357 H -0.01 0.30 0.07 -0.55 8.53 8.34 2wrbB1 ASN 357 HA 0.03 0.23 0.93 -0.75 4.76 5.19 2wrbB1 ASN 357 HB2 0.19 0.14 -0.07 -0.04 2.88 3.10 2wrbB1 ASN 357 HB3 0.05 -0.22 0.08 -0.04 2.79 2.66 2wrbB1 ASN 357 HD21 -0.06 -0.21 0.04 -0.04 7.03 6.76 2wrbB1 ASN 357 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.69 2wrbB1 ASP 358 H 0.00 0.16 0.15 -0.55 8.40 8.16 2wrbB1 ASP 358 HA -0.00 0.24 0.85 -0.75 4.63 4.96 2wrbB1 ASP 358 HB2 -0.00 0.04 0.18 -0.04 2.71 2.88 2wrbB1 ASP 358 HB3 0.00 0.08 0.09 -0.04 2.70 2.82 2wrbB1 GLN 359 H 0.01 0.00 -0.11 -0.55 8.47 7.82 2wrbB1 GLN 359 HA -0.00 0.23 0.87 -0.75 4.36 4.70 2wrbB1 GLN 359 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2wrbB1 GLN 359 HB3 -0.00 0.05 0.16 -0.04 2.02 2.18 2wrbB1 GLN 359 HG2 -0.01 0.12 -0.03 -0.04 2.40 2.44 2wrbB1 GLN 359 HG3 -0.01 -0.12 -0.05 -0.04 2.39 2.17 2wrbB1 GLN 359 HE21 -0.03 -0.06 0.07 -0.04 6.97 6.92 2wrbB1 GLN 359 HE22 -0.01 0.12 0.06 -0.04 7.69 7.81 2wrbB1 GLY 360 H 0.00 0.01 -0.28 -0.55 8.43 7.62 2wrbB1 GLY 360 HA2 -0.03 0.01 0.25 -0.51 4.01 3.72 2wrbB1 GLY 360 HA3 -0.02 0.25 0.81 -0.51 4.01 4.54 2wrbB1 SER 361 H -0.11 0.09 0.16 -0.55 8.46 8.06 2wrbB1 SER 361 HA -0.38 0.21 0.94 -0.75 4.49 4.52 2wrbB1 SER 361 HB2 -0.16 -0.04 0.11 -0.04 3.95 3.82 2wrbB1 SER 361 HB3 -0.35 0.03 0.13 -0.04 3.93 3.69 2wrbB1 GLY 362 H -1.05 0.36 0.23 -0.55 8.43 7.42 2wrbB1 GLY 362 HA2 -0.32 -0.02 0.44 -0.51 4.01 3.60 2wrbB1 GLY 362 HA3 -0.33 0.08 0.38 -0.51 4.01 3.62 2wrbB1 TYR 363 H -0.02 0.20 0.22 -0.55 8.29 8.14 2wrbB1 TYR 363 HA -0.01 0.33 0.81 -0.75 4.56 4.94 2wrbB1 TYR 363 HB2 0.03 0.02 0.01 -0.04 3.06 3.08 2wrbB1 TYR 363 HB3 0.12 -0.12 -0.08 -0.04 2.98 2.86 2wrbB1 TYR 363 HD2 0.01 0.09 -0.07 -0.04 7.15 7.14 2wrbB1 TYR 363 HE2 -0.59 0.02 -0.09 -0.04 6.85 6.15 2wrbB1 ALA 364 H 0.36 0.35 0.04 -0.55 8.40 8.61 2wrbB1 ALA 364 HA 0.17 -0.02 0.50 -0.75 4.34 4.24 2wrbB1 ALA 364 HB3 0.20 0.06 -0.03 -0.04 1.41 1.60 2wrbB1 ALA 365 H 0.12 0.05 0.09 -0.55 8.40 8.12 2wrbB1 ALA 365 HA 0.14 0.07 0.36 -0.75 4.34 4.16 2wrbB1 ALA 365 HB3 0.03 -0.02 -0.09 -0.04 1.41 1.29 2wrbB1 ASP 366 H 0.09 0.79 0.53 -0.55 8.40 9.26 2wrbB1 ASP 366 HA 0.22 0.16 0.73 -0.75 4.63 4.99 2wrbB1 ASP 366 HB2 -0.06 0.05 0.09 -0.04 2.71 2.75 2wrbB1 ASP 366 HB3 0.12 -0.08 0.15 -0.04 2.70 2.85 2wrbB1 LYS 367 H 0.10 0.32 0.12 -0.55 8.42 8.41 2wrbB1 LYS 367 HA 0.02 0.04 0.21 -0.75 4.32 3.83 2wrbB1 LYS 367 HB2 0.05 0.01 0.17 -0.04 1.87 2.07 2wrbB1 LYS 367 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 2wrbB1 LYS 367 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.41 2wrbB1 LYS 367 HG3 0.03 0.07 0.06 -0.04 1.46 1.58 2wrbB1 LYS 367 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 2wrbB1 LYS 367 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2wrbB1 LYS 367 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2wrbB1 LYS 367 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2wrbB1 GLU 368 H 0.08 0.17 -0.07 -0.55 8.60 8.24 2wrbB1 GLU 368 HA 0.06 0.06 0.29 -0.75 4.29 3.95 2wrbB1 GLU 368 HB2 0.07 0.03 0.13 -0.04 2.09 2.29 2wrbB1 GLU 368 HB3 0.09 0.06 0.05 -0.04 1.99 2.14 2wrbB1 GLU 368 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.34 2wrbB1 GLU 368 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 2wrbB1 SER 369 H 0.13 0.15 -0.21 -0.55 8.46 7.98 2wrbB1 SER 369 HA 0.14 0.11 0.52 -0.75 4.49 4.51 2wrbB1 SER 369 HB2 0.12 0.04 0.05 -0.04 3.95 4.12 2wrbB1 SER 369 HB3 0.12 0.05 0.08 -0.04 3.93 4.13 2wrbB1 THR 370 H 0.15 0.63 0.02 -0.55 8.28 8.53 2wrbB1 THR 370 HA 0.23 0.02 0.56 -0.75 4.39 4.44 2wrbB1 THR 370 HB -0.05 0.19 0.07 -0.04 4.32 4.49 2wrbB1 THR 370 HG23 -0.33 0.03 0.14 -0.04 1.22 1.02 2wrbB1 GLN 371 H 0.08 0.53 -0.23 -0.55 8.47 8.30 2wrbB1 GLN 371 HA 0.04 0.05 0.55 -0.75 4.36 4.24 2wrbB1 GLN 371 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 2wrbB1 GLN 371 HB3 0.07 0.08 0.17 -0.04 2.02 2.29 2wrbB1 GLN 371 HG2 0.03 0.00 -0.02 -0.04 2.40 2.37 2wrbB1 GLN 371 HG3 0.07 -0.01 -0.14 -0.04 2.39 2.27 2wrbB1 GLN 371 HE21 0.06 0.02 -0.02 -0.04 6.97 6.98 2wrbB1 GLN 371 HE22 0.08 0.01 -0.04 -0.04 7.69 7.70 2wrbB1 LYS 372 H 0.13 0.63 0.08 -0.55 8.42 8.71 2wrbB1 LYS 372 HA 0.14 0.01 0.32 -0.75 4.32 4.03 2wrbB1 LYS 372 HB2 0.11 0.06 0.19 -0.04 1.87 2.18 2wrbB1 LYS 372 HB3 0.14 0.06 0.14 -0.04 1.79 2.09 2wrbB1 LYS 372 HG2 0.17 -0.03 -0.00 -0.04 1.46 1.56 2wrbB1 LYS 372 HG3 0.11 -0.02 0.10 -0.04 1.46 1.61 2wrbB1 LYS 372 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 2wrbB1 LYS 372 HD3 0.09 0.01 0.00 -0.04 1.68 1.74 2wrbB1 LYS 372 HE2 0.11 -0.02 0.00 -0.04 2.99 3.05 2wrbB1 LYS 372 HE3 0.07 -0.01 0.01 -0.04 2.99 3.03 2wrbB1 ALA 373 H 0.30 0.24 -0.71 -0.55 8.40 7.68 2wrbB1 ALA 373 HA 0.48 0.08 0.58 -0.75 4.34 4.73 2wrbB1 ALA 373 HB3 0.51 0.02 0.10 -0.04 1.41 1.99 2wrbB1 PHE 374 H 0.43 0.57 0.10 -0.55 8.34 8.90 2wrbB1 PHE 374 HA 0.42 0.01 0.47 -0.75 4.62 4.76 2wrbB1 PHE 374 HB2 -0.53 -0.00 0.21 -0.04 3.15 2.79 2wrbB1 PHE 374 HB3 -0.10 0.09 0.22 -0.04 3.06 3.23 2wrbB1 PHE 374 HD2 -0.33 -0.00 -0.11 -0.04 7.28 6.79 2wrbB1 PHE 374 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 2wrbB1 PHE 374 HZ -0.06 0.00 -0.03 -0.04 7.32 7.20 2wrbB1 ASP 375 H 0.26 0.59 -0.28 -0.55 8.40 8.41 2wrbB1 ASP 375 HA 0.06 0.04 0.47 -0.75 4.63 4.45 2wrbB1 ASP 375 HB2 0.13 0.09 0.06 -0.04 2.71 2.96 2wrbB1 ASP 375 HB3 0.08 -0.03 -0.02 -0.04 2.70 2.69 2wrbB1 GLY 376 H 0.17 0.37 -0.18 -0.55 8.43 8.25 2wrbB1 GLY 376 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 2wrbB1 GLY 376 HA3 0.02 0.10 0.39 -0.51 4.01 4.01 2wrbB1 ILE 377 H 0.16 0.79 0.05 -0.55 8.25 8.70 2wrbB1 ILE 377 HA -0.04 -0.01 0.35 -0.75 4.18 3.72 2wrbB1 ILE 377 HB 0.24 0.04 0.11 -0.04 1.89 2.23 2wrbB1 ILE 377 HG12 0.21 0.01 0.08 -0.04 1.49 1.75 2wrbB1 ILE 377 HG13 0.03 0.20 0.09 -0.04 1.21 1.49 2wrbB1 ILE 377 HG23 0.09 -0.00 0.03 -0.04 0.93 1.01 2wrbB1 ILE 377 HD13 -0.04 -0.02 0.07 -0.04 0.88 0.85 2wrbB1 THR 378 H -0.11 0.28 -0.80 -0.55 8.28 7.10 2wrbB1 THR 378 HA -0.14 -0.03 0.50 -0.75 4.39 3.97 2wrbB1 THR 378 HB -0.14 0.22 0.26 -0.04 4.32 4.61 2wrbB1 THR 378 HG23 -0.06 -0.03 -0.11 -0.04 1.22 0.99 2wrbB1 ASN 379 H -0.05 0.57 0.11 -0.55 8.53 8.62 2wrbB1 ASN 379 HA -0.03 -0.03 0.40 -0.75 4.76 4.35 2wrbB1 ASN 379 HB2 -0.04 0.11 0.23 -0.04 2.88 3.14 2wrbB1 ASN 379 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 2wrbB1 ASN 379 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 2wrbB1 ASN 379 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 2wrbB1 LYS 380 H -0.07 0.57 -0.24 -0.55 8.42 8.13 2wrbB1 LYS 380 HA -0.05 -0.01 0.38 -0.75 4.32 3.88 2wrbB1 LYS 380 HB2 -0.11 -0.02 0.08 -0.04 1.87 1.78 2wrbB1 LYS 380 HB3 -0.05 0.13 0.20 -0.04 1.79 2.02 2wrbB1 LYS 380 HG2 -0.02 0.00 -0.16 -0.04 1.46 1.23 2wrbB1 LYS 380 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.32 2wrbB1 LYS 380 HD2 -0.06 0.03 0.06 -0.04 1.69 1.69 2wrbB1 LYS 380 HD3 -0.04 0.02 0.04 -0.04 1.68 1.66 2wrbB1 LYS 380 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 2wrbB1 LYS 380 HE3 -0.17 0.00 -0.01 -0.04 2.99 2.78 2wrbB1 VAL 381 H -0.03 0.53 0.06 -0.55 8.24 8.25 2wrbB1 VAL 381 HA 0.00 -0.04 0.38 -0.75 4.13 3.72 2wrbB1 VAL 381 HB -0.02 0.06 0.18 -0.04 2.12 2.30 2wrbB1 VAL 381 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 2wrbB1 VAL 381 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 2wrbB1 ASN 382 H -0.03 0.67 -0.05 -0.55 8.53 8.59 2wrbB1 ASN 382 HA -0.01 -0.05 0.43 -0.75 4.76 4.38 2wrbB1 ASN 382 HB2 -0.02 0.16 0.10 -0.04 2.88 3.08 2wrbB1 ASN 382 HB3 -0.01 -0.04 -0.00 -0.04 2.79 2.70 2wrbB1 ASN 382 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 2wrbB1 ASN 382 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.59 2wrbB1 SER 383 H -0.02 0.84 -0.11 -0.55 8.46 8.62 2wrbB1 SER 383 HA -0.00 -0.06 0.42 -0.75 4.49 4.09 2wrbB1 SER 383 HB2 -0.02 0.17 0.27 -0.04 3.95 4.33 2wrbB1 SER 383 HB3 -0.00 -0.09 -0.01 -0.04 3.93 3.78 2wrbB1 VAL 384 H 0.01 0.61 0.06 -0.55 8.24 8.36 2wrbB1 VAL 384 HA 0.05 -0.03 0.44 -0.75 4.13 3.83 2wrbB1 VAL 384 HB 0.03 0.10 0.16 -0.04 2.12 2.37 2wrbB1 VAL 384 HG13 0.12 -0.03 -0.11 -0.04 0.97 0.91 2wrbB1 VAL 384 HG23 0.03 -0.01 0.01 -0.04 0.95 0.95 2wrbB1 ILE 385 H 0.00 0.51 -0.21 -0.55 8.25 8.00 2wrbB1 ILE 385 HA -0.04 0.05 0.72 -0.75 4.18 4.15 2wrbB1 ILE 385 HB -0.01 0.05 0.18 -0.04 1.89 2.07 2wrbB1 ILE 385 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.47 2wrbB1 ILE 385 HG13 0.01 -0.07 -0.01 -0.04 1.21 1.11 2wrbB1 ILE 385 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.72 2wrbB1 ILE 385 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 2wrbB1 GLU 386 H -0.02 0.91 0.24 -0.55 8.60 9.19 2wrbB1 GLU 386 HA -0.04 0.20 0.54 -0.75 4.29 4.24 2wrbB1 GLU 386 HB2 -0.02 -0.04 0.15 -0.04 2.09 2.14 2wrbB1 GLU 386 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 2wrbB1 GLU 386 HG2 -0.01 0.43 0.03 -0.04 2.34 2.74 2wrbB1 GLU 386 HG3 -0.01 -0.05 -0.10 -0.04 2.34 2.14 2wrbB1 LYS 387 H -0.01 0.39 -0.25 -0.55 8.42 8.00 2wrbB1 LYS 387 HA 0.00 0.08 0.70 -0.75 4.32 4.35 2wrbB1 LYS 387 HB2 0.02 0.19 0.07 -0.04 1.87 2.11 2wrbB1 LYS 387 HB3 0.03 -0.10 0.08 -0.04 1.79 1.76 2wrbB1 LYS 387 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2wrbB1 LYS 387 HG3 0.01 -0.07 0.02 -0.04 1.46 1.39 2wrbB1 LYS 387 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 2wrbB1 LYS 387 HD3 0.01 0.07 0.05 -0.04 1.68 1.77 2wrbB1 LYS 387 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2wrbB1 LYS 387 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2wrbB1 MET 388 H -0.05 0.29 -0.32 -0.55 8.47 7.84 2wrbB1 MET 388 HA -0.03 -0.05 0.53 -0.75 4.52 4.22 2wrbB1 MET 388 HB2 -0.20 0.02 0.17 -0.04 2.15 2.10 2wrbB1 MET 388 HB3 -0.16 0.16 0.19 -0.04 2.03 2.17 2wrbB1 MET 388 HG2 -0.45 0.01 0.10 -0.04 2.63 2.25 2wrbB1 MET 388 HG3 -0.25 0.03 -0.34 -0.04 2.56 1.96 2wrbB1 MET 388 HE3 -0.49 -0.02 0.06 -0.04 2.10 1.61 2wrbB1 ASN 389 H 0.01 0.09 0.23 -0.55 8.53 8.31 2wrbB1 ASN 389 HA -0.02 0.10 0.61 -0.75 4.76 4.69 2wrbB1 ASN 389 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 2wrbB1 ASN 389 HB3 0.03 -0.05 0.13 -0.04 2.79 2.87 2wrbB1 ASN 389 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 2wrbB1 ASN 389 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.70 2wrbB1 THR 390 H -0.04 0.19 0.12 -0.55 8.28 8.00 2wrbB1 THR 390 HA -0.09 0.14 0.97 -0.75 4.39 4.66 2wrbB1 THR 390 HB -0.13 0.09 -0.22 -0.04 4.32 4.02 2wrbB1 THR 390 HG23 -0.06 0.01 0.05 -0.04 1.22 1.18 2wrbB1 GLN 391 H -0.03 0.15 0.10 -0.55 8.47 8.14 2wrbB1 GLN 391 HA 0.03 0.23 0.97 -0.75 4.36 4.84 2wrbB1 GLN 391 HB2 0.06 -0.02 0.14 -0.04 2.15 2.29 2wrbB1 GLN 391 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2wrbB1 GLN 391 HG2 -0.00 -0.05 -0.04 -0.04 2.40 2.27 2wrbB1 GLN 391 HG3 0.01 0.02 -0.06 -0.04 2.39 2.32 2wrbB1 GLN 391 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.91 2wrbB1 GLN 391 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2wrbB1 PHE 392 H 0.17 0.13 0.15 -0.55 8.34 8.24 2wrbB1 PHE 392 HA -0.04 0.29 0.57 -0.75 4.62 4.68 2wrbB1 PHE 392 HB2 -0.03 -0.01 -0.01 -0.04 3.15 3.06 2wrbB1 PHE 392 HB3 -0.02 -0.03 0.18 -0.04 3.06 3.14 2wrbB1 PHE 392 HD2 -0.03 -0.03 -0.32 -0.04 7.28 6.86 2wrbB1 PHE 392 HE2 -0.03 0.05 -0.06 -0.04 7.38 7.30 2wrbB1 PHE 392 HZ -0.03 0.04 -0.05 -0.04 7.32 7.24 2wrbB1 GLU 393 H -0.41 0.57 0.35 -0.55 8.60 8.56 2wrbB1 GLU 393 HA 0.09 0.19 0.92 -0.75 4.29 4.73 2wrbB1 ALA 394 H 0.00 0.03 0.19 -0.55 8.40 8.08 2wrbB1 ALA 394 HA -0.14 0.17 0.99 -0.75 4.34 4.61 2wrbB1 ALA 394 HB3 0.03 -0.00 -0.10 -0.04 1.41 1.29 2wrbB1 VAL 395 H 0.01 -0.05 0.10 -0.55 8.24 7.75 2wrbB1 VAL 395 HA 0.03 -0.05 0.38 -0.75 4.13 3.73 2wrbB1 VAL 395 HB -0.05 0.11 0.27 -0.04 2.12 2.40 2wrbB1 VAL 395 HG13 -0.01 0.07 -0.05 -0.04 0.97 0.94 2wrbB1 VAL 395 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.69 2wrbB1 GLY 396 H -0.03 0.35 0.35 -0.55 8.43 8.55 2wrbB1 GLY 396 HA2 0.02 -0.08 0.47 -0.51 4.01 3.91 2wrbB1 GLY 396 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 2wrbB1 LYS 397 H 0.04 0.12 0.24 -0.55 8.42 8.26 2wrbB1 LYS 397 HA -0.04 0.19 0.80 -0.75 4.32 4.51 2wrbB1 LYS 397 HB2 0.08 0.10 -0.05 -0.04 1.87 1.96 2wrbB1 LYS 397 HB3 -0.12 -0.08 -0.05 -0.04 1.79 1.50 2wrbB1 LYS 397 HG2 -0.14 -0.10 0.07 -0.04 1.46 1.25 2wrbB1 LYS 397 HG3 0.01 0.19 0.02 -0.04 1.46 1.63 2wrbB1 LYS 397 HD2 0.12 -0.06 -0.02 -0.04 1.69 1.68 2wrbB1 LYS 397 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 2wrbB1 LYS 397 HE2 0.07 0.42 -0.08 -0.04 2.99 3.36 2wrbB1 LYS 397 HE3 0.09 -0.07 0.01 -0.04 2.99 2.98 2wrbB1 GLU 398 H -0.32 0.22 0.13 -0.55 8.60 8.08 2wrbB1 GLU 398 HA -0.07 0.20 0.93 -0.75 4.29 4.60 2wrbB1 GLU 398 HB2 -0.18 -0.03 0.06 -0.04 2.09 1.89 2wrbB1 GLU 398 HB3 -0.10 -0.03 -0.04 -0.04 1.99 1.78 2wrbB1 GLU 398 HG2 -0.09 -0.02 -0.22 -0.04 2.34 1.97 2wrbB1 GLU 398 HG3 -0.11 0.01 -0.09 -0.04 2.34 2.11 2wrbB1 PHE 399 H 0.09 0.36 0.21 -0.55 8.34 8.44 2wrbB1 PHE 399 HA 0.03 0.06 0.83 -0.75 4.62 4.79 2wrbB1 PHE 399 HB2 0.02 0.05 -0.00 -0.04 3.15 3.18 2wrbB1 PHE 399 HB3 0.02 -0.00 -0.02 -0.04 3.06 3.02 2wrbB1 PHE 399 HD2 0.02 -0.03 -0.08 -0.04 7.28 7.15 2wrbB1 PHE 399 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 2wrbB1 PHE 399 HZ 0.01 0.05 -0.10 -0.04 7.32 7.25 2wrbB1 SER 400 H 0.21 0.06 0.10 -0.55 8.46 8.29 2wrbB1 SER 400 HA 0.11 0.20 0.45 -0.75 4.49 4.50 2wrbB1 SER 400 HB2 0.10 0.02 0.22 -0.04 3.95 4.26 2wrbB1 SER 400 HB3 0.12 0.01 0.13 -0.04 3.93 4.16 2wrbB1 ASN 401 H 0.08 0.16 0.19 -0.55 8.53 8.41 2wrbB1 ASN 401 HA 0.05 0.25 0.75 -0.75 4.76 5.05 2wrbB1 ASN 401 HB2 0.05 -0.01 0.15 -0.04 2.88 3.02 2wrbB1 ASN 401 HB3 0.04 0.07 0.09 -0.04 2.79 2.94 2wrbB1 ASN 401 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 2wrbB1 ASN 401 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 2wrbB1 LEU 402 H 0.06 0.05 -0.01 -0.55 8.37 7.92 2wrbB1 LEU 402 HA 0.03 0.24 0.78 -0.75 4.35 4.64 2wrbB1 LEU 402 HB2 0.05 -0.05 0.11 -0.04 1.64 1.71 2wrbB1 LEU 402 HB3 0.03 0.06 0.23 -0.04 1.64 1.93 2wrbB1 LEU 402 HG 0.04 -0.07 0.00 -0.04 1.64 1.57 2wrbB1 LEU 402 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 2wrbB1 LEU 402 HD23 0.02 0.04 0.00 -0.04 0.89 0.92 2wrbB1 GLU 403 H 0.05 0.25 -0.83 -0.55 8.60 7.52 2wrbB1 GLU 403 HA 0.01 0.21 0.82 -0.75 4.29 4.57 2wrbB1 GLU 403 HB2 0.18 0.03 -0.02 -0.04 2.09 2.23 2wrbB1 GLU 403 HB3 0.12 -0.01 0.19 -0.04 1.99 2.25 2wrbB1 GLU 403 HG2 0.10 0.17 -0.05 -0.04 2.34 2.52 2wrbB1 GLU 403 HG3 0.11 -0.12 -0.40 -0.04 2.34 1.89 2wrbB1 ARG 404 H -0.01 0.27 -0.14 -0.55 8.46 8.03 2wrbB1 ARG 404 HA -0.05 0.12 0.38 -0.75 4.34 4.03 2wrbB1 ARG 404 HB2 -0.01 0.02 0.10 -0.04 1.90 1.96 2wrbB1 ARG 404 HB3 -0.02 0.04 0.03 -0.04 1.80 1.81 2wrbB1 ARG 404 HG2 0.00 0.01 0.07 -0.04 1.67 1.72 2wrbB1 ARG 404 HG3 0.01 0.07 0.12 -0.04 1.67 1.84 2wrbB1 ARG 404 HD2 0.00 0.01 0.07 -0.04 3.22 3.26 2wrbB1 ARG 404 HD3 -0.00 -0.00 0.04 -0.04 3.22 3.22 2wrbB1 ARG 405 H -0.06 0.08 -0.31 -0.55 8.46 7.62 2wrbB1 ARG 405 HA -0.08 0.15 0.61 -0.75 4.34 4.27 2wrbB1 ARG 405 HB2 -0.05 -0.03 0.03 -0.04 1.90 1.81 2wrbB1 ARG 405 HB3 -0.06 0.07 -0.06 -0.04 1.80 1.71 2wrbB1 ARG 405 HG2 -0.04 0.06 -0.01 -0.04 1.67 1.64 2wrbB1 ARG 405 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.50 2wrbB1 ARG 405 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.18 2wrbB1 ARG 405 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2wrbB1 LEU 406 H -0.16 0.07 -0.11 -0.55 8.37 7.63 2wrbB1 LEU 406 HA -0.20 0.09 0.47 -0.75 4.35 3.95 2wrbB1 LEU 406 HB2 -0.12 -0.06 0.18 -0.04 1.64 1.60 2wrbB1 LEU 406 HB3 -0.71 0.04 0.09 -0.04 1.64 1.02 2wrbB1 LEU 406 HG 0.24 0.04 -0.01 -0.04 1.64 1.86 2wrbB1 LEU 406 HD13 -0.03 0.00 0.08 -0.04 0.93 0.93 2wrbB1 LEU 406 HD23 0.12 -0.00 0.04 -0.04 0.89 1.01 2wrbB1 GLU 407 H -0.62 0.66 -0.10 -0.55 8.60 7.99 2wrbB1 GLU 407 HA -0.91 0.03 0.36 -0.75 4.29 3.02 2wrbB1 GLU 407 HB2 -0.24 -0.02 0.03 -0.04 2.09 1.83 2wrbB1 GLU 407 HB3 -0.17 0.09 0.10 -0.04 1.99 1.96 2wrbB1 GLU 407 HG2 -0.03 -0.00 -0.21 -0.04 2.34 2.05 2wrbB1 GLU 407 HG3 0.11 -0.01 -0.01 -0.04 2.34 2.39 2wrbB1 ASN 408 H -0.17 0.41 -0.25 -0.55 8.53 7.96 2wrbB1 ASN 408 HA -0.06 -0.00 0.44 -0.75 4.76 4.39 2wrbB1 ASN 408 HB2 -0.06 0.10 0.19 -0.04 2.88 3.06 2wrbB1 ASN 408 HB3 -0.07 0.03 0.18 -0.04 2.79 2.88 2wrbB1 ASN 408 HD21 -0.02 0.01 0.03 -0.04 7.03 7.00 2wrbB1 ASN 408 HD22 -0.03 -0.00 0.08 -0.04 7.74 7.75 2wrbB1 LEU 409 H -0.14 0.71 -0.14 -0.55 8.37 8.26 2wrbB1 LEU 409 HA -0.05 0.00 0.55 -0.75 4.35 4.10 2wrbB1 LEU 409 HB2 -0.08 0.10 0.17 -0.04 1.64 1.79 2wrbB1 LEU 409 HB3 -0.07 0.09 0.11 -0.04 1.64 1.72 2wrbB1 LEU 409 HG -0.03 -0.02 0.04 -0.04 1.64 1.59 2wrbB1 LEU 409 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2wrbB1 LEU 409 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2wrbB1 ASN 410 H -0.11 0.50 -0.15 -0.55 8.53 8.21 2wrbB1 ASN 410 HA 0.06 0.03 0.51 -0.75 4.76 4.60 2wrbB1 ASN 410 HB2 0.16 -0.02 0.11 -0.04 2.88 3.08 2wrbB1 ASN 410 HB3 0.06 0.20 0.21 -0.04 2.79 3.22 2wrbB1 ASN 410 HD21 0.12 0.05 -0.08 -0.04 7.03 7.08 2wrbB1 ASN 410 HD22 0.12 0.03 -0.13 -0.04 7.74 7.72 2wrbB1 LYS 411 H -0.02 0.47 -0.06 -0.55 8.42 8.27 2wrbB1 LYS 411 HA 0.03 0.02 0.45 -0.75 4.32 4.07 2wrbB1 LYS 411 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2wrbB1 LYS 411 HB3 -0.01 0.07 0.18 -0.04 1.79 1.98 2wrbB1 LYS 411 HG2 0.01 -0.04 -0.17 -0.04 1.46 1.21 2wrbB1 LYS 411 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 2wrbB1 LYS 411 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2wrbB1 LYS 411 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2wrbB1 LYS 411 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2wrbB1 LYS 411 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2wrbB1 LYS 412 H -0.02 0.73 -0.00 -0.55 8.42 8.57 2wrbB1 LYS 412 HA -0.02 -0.01 0.48 -0.75 4.32 4.01 2wrbB1 LYS 412 HB2 -0.03 -0.01 0.15 -0.04 1.87 1.93 2wrbB1 LYS 412 HB3 -0.03 0.12 0.21 -0.04 1.79 2.04 2wrbB1 LYS 412 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2wrbB1 LYS 412 HG3 -0.06 -0.02 -0.18 -0.04 1.46 1.16 2wrbB1 LYS 412 HD2 -0.04 -0.02 0.07 -0.04 1.69 1.66 2wrbB1 LYS 412 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.62 2wrbB1 LYS 412 HE2 -0.05 0.00 0.00 -0.04 2.99 2.91 2wrbB1 LYS 412 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 2wrbB1 MET 413 H -0.01 0.45 -0.37 -0.55 8.47 7.99 2wrbB1 MET 413 HA -0.12 0.01 0.52 -0.75 4.52 4.18 2wrbB1 MET 413 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 2wrbB1 MET 413 HB3 0.06 0.14 0.21 -0.04 2.03 2.39 2wrbB1 MET 413 HG2 0.06 -0.05 -0.08 -0.04 2.63 2.52 2wrbB1 MET 413 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 2wrbB1 MET 413 HE3 0.24 0.01 -0.06 -0.04 2.10 2.24 2wrbB1 GLU 414 H 0.06 0.72 0.14 -0.55 8.60 8.98 2wrbB1 GLU 414 HA 0.22 0.03 0.51 -0.75 4.29 4.30 2wrbB1 GLU 414 HB2 0.09 0.14 0.15 -0.04 2.09 2.43 2wrbB1 GLU 414 HB3 0.08 -0.02 0.04 -0.04 1.99 2.06 2wrbB1 GLU 414 HG2 0.07 -0.00 -0.01 -0.04 2.34 2.36 2wrbB1 GLU 414 HG3 0.12 -0.02 0.06 -0.04 2.34 2.46 2wrbB1 ASP 415 H 0.04 0.72 -0.10 -0.55 8.40 8.52 2wrbB1 ASP 415 HA 0.08 0.00 0.50 -0.75 4.63 4.46 2wrbB1 ASP 415 HB2 0.00 0.15 0.17 -0.04 2.71 2.99 2wrbB1 ASP 415 HB3 0.01 -0.07 -0.03 -0.04 2.70 2.58 2wrbB1 GLY 416 H -0.05 0.54 -0.13 -0.55 8.43 8.24 2wrbB1 GLY 416 HA2 -0.08 -0.04 0.40 -0.51 4.01 3.78 2wrbB1 GLY 416 HA3 -0.21 0.10 0.37 -0.51 4.01 3.75 2wrbB1 PHE 417 H -0.01 0.48 -0.21 -0.55 8.34 8.04 2wrbB1 PHE 417 HA 0.04 0.00 0.56 -0.75 4.62 4.47 2wrbB1 PHE 417 HB2 0.18 0.12 0.17 -0.04 3.15 3.58 2wrbB1 PHE 417 HB3 0.38 -0.02 0.07 -0.04 3.06 3.45 2wrbB1 PHE 417 HD2 0.04 -0.00 0.03 -0.04 7.28 7.31 2wrbB1 PHE 417 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.35 2wrbB1 PHE 417 HZ 0.05 -0.02 0.00 -0.04 7.32 7.31 2wrbB1 LEU 418 H 0.25 0.48 -0.07 -0.55 8.37 8.48 2wrbB1 LEU 418 HA 0.28 0.12 0.51 -0.75 4.35 4.51 2wrbB1 LEU 418 HB2 0.22 0.06 0.17 -0.04 1.64 2.05 2wrbB1 LEU 418 HB3 0.13 0.13 0.27 -0.04 1.64 2.13 2wrbB1 LEU 418 HG 0.08 -0.08 -0.23 -0.04 1.64 1.37 2wrbB1 LEU 418 HD13 0.11 0.04 -0.12 -0.04 0.93 0.91 2wrbB1 LEU 418 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.90 2wrbB1 ASP 419 H 0.08 0.67 -0.03 -0.55 8.40 8.57 2wrbB1 ASP 419 HA 0.05 -0.04 0.44 -0.75 4.63 4.33 2wrbB1 ASP 419 HB2 -0.01 0.15 0.16 -0.04 2.71 2.96 2wrbB1 ASP 419 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.62 2wrbB1 VAL 420 H 0.04 0.53 -0.12 -0.55 8.24 8.14 2wrbB1 VAL 420 HA -0.02 -0.03 0.38 -0.75 4.13 3.71 2wrbB1 VAL 420 HB -0.03 0.11 0.26 -0.04 2.12 2.42 2wrbB1 VAL 420 HG13 -0.42 -0.02 -0.12 -0.04 0.97 0.37 2wrbB1 VAL 420 HG23 -0.08 -0.00 0.07 -0.04 0.95 0.89 2wrbB1 TRP 421 H 0.23 0.83 0.03 -0.55 7.97 8.51 2wrbB1 TRP 421 HA 0.13 0.00 0.45 -0.75 4.62 4.44 2wrbB1 TRP 421 HB2 0.12 0.18 0.16 -0.04 3.23 3.66 2wrbB1 TRP 421 HB3 0.20 -0.06 -0.02 -0.04 3.23 3.31 2wrbB1 TRP 421 HD1 0.15 0.04 -0.02 -0.04 7.22 7.36 2wrbB1 TRP 421 HE1 -0.11 -0.02 0.03 -0.04 10.20 10.06 2wrbB1 TRP 421 HE3 0.36 -0.08 0.08 -0.04 7.59 7.91 2wrbB1 TRP 421 HZ2 -0.03 0.00 0.04 -0.04 7.44 7.41 2wrbB1 TRP 421 HZ3 0.16 -0.01 0.02 -0.04 7.13 7.27 2wrbB1 TRP 421 HH2 0.02 0.01 0.04 -0.04 7.19 7.22 2wrbB1 THR 422 H 0.19 0.70 -0.06 -0.55 8.28 8.56 2wrbB1 THR 422 HA -0.01 -0.03 0.37 -0.75 4.39 3.97 2wrbB1 THR 422 HB 0.06 0.10 0.19 -0.04 4.32 4.63 2wrbB1 THR 422 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 2wrbB1 TYR 423 H 0.16 0.69 0.03 -0.55 8.29 8.63 2wrbB1 TYR 423 HA -0.03 -0.03 0.41 -0.75 4.56 4.15 2wrbB1 TYR 423 HB2 -0.03 0.04 0.16 -0.04 3.06 3.20 2wrbB1 TYR 423 HB3 -0.04 0.10 0.13 -0.04 2.98 3.13 2wrbB1 TYR 423 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.07 2wrbB1 TYR 423 HE2 -0.03 -0.01 -0.00 -0.04 6.85 6.77 2wrbB1 ASN 424 H 0.08 0.50 -0.30 -0.55 8.53 8.26 2wrbB1 ASN 424 HA -0.10 -0.01 0.49 -0.75 4.76 4.39 2wrbB1 ASN 424 HB2 0.07 0.14 0.21 -0.04 2.88 3.26 2wrbB1 ASN 424 HB3 0.06 -0.05 0.03 -0.04 2.79 2.79 2wrbB1 ASN 424 HD21 -0.09 -0.04 0.01 -0.04 7.03 6.86 2wrbB1 ASN 424 HD22 -0.13 0.00 0.01 -0.04 7.74 7.58 2wrbB1 ALA 425 H -0.03 0.79 0.09 -0.55 8.40 8.70 2wrbB1 ALA 425 HA -0.20 -0.02 0.34 -0.75 4.34 3.70 2wrbB1 ALA 425 HB3 -0.98 0.00 0.07 -0.04 1.41 0.46 2wrbB1 GLU 426 H -0.16 0.70 -0.14 -0.55 8.60 8.45 2wrbB1 GLU 426 HA -0.13 -0.03 0.48 -0.75 4.29 3.84 2wrbB1 GLU 426 HB2 -0.15 0.18 0.16 -0.04 2.09 2.23 2wrbB1 GLU 426 HB3 -0.13 -0.06 0.00 -0.04 1.99 1.76 2wrbB1 GLU 426 HG2 -0.10 0.05 0.03 -0.04 2.34 2.27 2wrbB1 GLU 426 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 2wrbB1 LEU 427 H -0.26 0.60 -0.01 -0.55 8.37 8.15 2wrbB1 LEU 427 HA -0.15 -0.05 0.46 -0.75 4.35 3.85 2wrbB1 LEU 427 HB2 -0.38 0.28 0.24 -0.04 1.64 1.73 2wrbB1 LEU 427 HB3 -0.19 -0.06 0.01 -0.04 1.64 1.36 2wrbB1 LEU 427 HG -0.19 -0.07 0.06 -0.04 1.64 1.40 2wrbB1 LEU 427 HD13 -0.34 0.01 0.01 -0.04 0.93 0.57 2wrbB1 LEU 427 HD23 -0.63 0.01 0.02 -0.04 0.89 0.25 2wrbB1 LEU 428 H -0.10 1.01 -0.04 -0.55 8.37 8.69 2wrbB1 LEU 428 HA -0.03 -0.04 0.45 -0.75 4.35 3.98 2wrbB1 LEU 428 HB2 0.02 0.02 0.04 -0.04 1.64 1.68 2wrbB1 LEU 428 HB3 -0.02 0.08 0.16 -0.04 1.64 1.81 2wrbB1 LEU 428 HG 0.03 -0.02 -0.30 -0.04 1.64 1.31 2wrbB1 LEU 428 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2wrbB1 LEU 428 HD23 0.14 0.00 -0.01 -0.04 0.89 0.98 2wrbB1 VAL 429 H -0.07 0.66 -0.05 -0.55 8.24 8.23 2wrbB1 VAL 429 HA -0.02 -0.03 0.39 -0.75 4.13 3.72 2wrbB1 VAL 429 HB -0.07 0.20 0.19 -0.04 2.12 2.40 2wrbB1 VAL 429 HG13 -0.03 -0.05 -0.20 -0.04 0.97 0.65 2wrbB1 VAL 429 HG23 -0.05 -0.02 -0.08 -0.04 0.95 0.76 2wrbB1 LEU 430 H -0.07 0.61 -0.06 -0.55 8.37 8.30 2wrbB1 LEU 430 HA -0.04 0.08 0.32 -0.75 4.35 3.96 2wrbB1 LEU 430 HB2 -0.08 0.08 0.17 -0.04 1.64 1.77 2wrbB1 LEU 430 HB3 -0.06 -0.10 -0.11 -0.04 1.64 1.33 2wrbB1 LEU 430 HG -0.06 0.06 -0.03 -0.04 1.64 1.56 2wrbB1 LEU 430 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.72 2wrbB1 LEU 430 HD23 -0.04 0.03 -0.48 -0.04 0.89 0.36 2wrbB1 MET 431 H -0.05 0.95 0.04 -0.55 8.47 8.86 2wrbB1 MET 431 HA -0.03 -0.09 0.54 -0.75 4.52 4.19 2wrbB1 MET 431 HB2 -0.03 0.10 0.19 -0.04 2.15 2.36 2wrbB1 MET 431 HB3 -0.03 -0.07 0.08 -0.04 2.03 1.97 2wrbB1 MET 431 HG2 -0.04 -0.10 0.07 -0.04 2.63 2.52 2wrbB1 MET 431 HG3 -0.06 0.29 0.14 -0.04 2.56 2.88 2wrbB1 MET 431 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.02 2wrbB1 GLU 432 H -0.03 0.86 0.08 -0.55 8.60 8.97 2wrbB1 GLU 432 HA -0.02 -0.03 0.42 -0.75 4.29 3.90 2wrbB1 GLU 432 HB2 -0.01 0.26 0.16 -0.04 2.09 2.46 2wrbB1 GLU 432 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.94 2wrbB1 GLU 432 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 2wrbB1 GLU 432 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 2wrbB1 ASN 433 H -0.02 0.44 -0.51 -0.55 8.53 7.89 2wrbB1 ASN 433 HA -0.01 0.06 0.78 -0.75 4.76 4.85 2wrbB1 ASN 433 HB2 -0.02 0.27 0.34 -0.04 2.88 3.42 2wrbB1 ASN 433 HB3 -0.02 -0.12 0.05 -0.04 2.79 2.66 2wrbB1 ASN 433 HD21 -0.01 0.35 0.39 -0.04 7.03 7.72 2wrbB1 ASN 433 HD22 -0.02 0.21 0.17 -0.04 7.74 8.05 2wrbB1 GLU 434 H -0.02 0.44 0.19 -0.55 8.60 8.66 2wrbB1 GLU 434 HA -0.01 0.03 0.59 -0.75 4.29 4.15 2wrbB1 GLU 434 HB2 -0.02 -0.01 0.18 -0.04 2.09 2.20 2wrbB1 GLU 434 HB3 -0.02 -0.20 0.30 -0.04 1.99 2.03 2wrbB1 GLU 434 HG2 -0.02 0.10 0.25 -0.04 2.34 2.63 2wrbB1 GLU 434 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 2wrbB1 ARG 435 H -0.01 0.40 -0.30 -0.55 8.46 8.01 2wrbB1 ARG 435 HA 0.03 0.01 0.39 -0.75 4.34 4.01 2wrbB1 ARG 435 HB2 -0.02 0.18 0.12 -0.04 1.90 2.14 2wrbB1 ARG 435 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 2wrbB1 ARG 435 HG2 -0.01 0.12 0.08 -0.04 1.67 1.82 2wrbB1 ARG 435 HG3 -0.02 0.00 -0.02 -0.04 1.67 1.60 2wrbB1 ARG 435 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 2wrbB1 ARG 435 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 2wrbB1 THR 436 H 0.00 0.45 -0.10 -0.55 8.28 8.08 2wrbB1 THR 436 HA 0.01 0.01 0.35 -0.75 4.39 4.01 2wrbB1 THR 436 HB 0.02 0.01 0.19 -0.04 4.32 4.49 2wrbB1 THR 436 HG23 0.05 0.00 -0.22 -0.04 1.22 1.01 2wrbB1 LEU 437 H 0.03 0.51 -0.15 -0.55 8.37 8.20 2wrbB1 LEU 437 HA 0.07 -0.03 0.36 -0.75 4.35 4.00 2wrbB1 LEU 437 HB2 -0.00 0.06 0.14 -0.04 1.64 1.80 2wrbB1 LEU 437 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2wrbB1 LEU 437 HG -0.01 0.30 0.07 -0.04 1.64 1.96 2wrbB1 LEU 437 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.76 2wrbB1 LEU 437 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.69 2wrbB1 ASP 438 H 0.04 0.57 -0.08 -0.55 8.40 8.39 2wrbB1 ASP 438 HA 0.11 -0.16 0.45 -0.75 4.63 4.28 2wrbB1 ASP 438 HB2 0.11 0.18 0.21 -0.04 2.71 3.17 2wrbB1 ASP 438 HB3 0.25 -0.05 0.04 -0.04 2.70 2.90 2wrbB1 PHE 439 H 0.16 0.74 -0.26 -0.55 8.34 8.43 2wrbB1 PHE 439 HA -0.10 -0.05 0.42 -0.75 4.62 4.13 2wrbB1 PHE 439 HB2 -0.09 0.03 0.12 -0.04 3.15 3.16 2wrbB1 PHE 439 HB3 -0.22 0.26 0.26 -0.04 3.06 3.31 2wrbB1 PHE 439 HD2 -0.25 0.02 0.02 -0.04 7.28 7.03 2wrbB1 PHE 439 HE2 -0.05 0.01 0.04 -0.04 7.38 7.34 2wrbB1 PHE 439 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 2wrbB1 HIS 440 H -0.12 0.59 0.05 -0.55 8.41 8.38 2wrbB1 HIS 440 HA -0.34 -0.04 0.44 -0.75 4.63 3.94 2wrbB1 HIS 440 HB2 -0.19 0.14 0.21 -0.04 3.26 3.39 2wrbB1 HIS 440 HB3 -0.19 -0.09 0.01 -0.04 3.20 2.89 2wrbB1 HIS 440 HD2 -0.18 0.04 -0.28 -0.04 6.97 6.51 2wrbB1 HIS 440 HE1 -2.38 -0.05 -0.02 -0.04 7.75 5.27 2wrbB1 ASP 441 H -0.05 0.66 -0.04 -0.55 8.40 8.42 2wrbB1 ASP 441 HA -0.22 -0.10 0.41 -0.75 4.63 3.98 2wrbB1 ASP 441 HB2 -0.05 0.09 0.12 -0.04 2.71 2.82 2wrbB1 ASP 441 HB3 0.12 0.16 0.21 -0.04 2.70 3.14 2wrbB1 SER 442 H -0.21 0.81 -0.02 -0.55 8.46 8.49 2wrbB1 SER 442 HA -0.69 -0.04 0.45 -0.75 4.49 3.47 2wrbB1 SER 442 HB2 -1.88 -0.05 0.08 -0.04 3.95 2.06 2wrbB1 SER 442 HB3 -0.47 0.21 0.23 -0.04 3.93 3.86 2wrbB1 ASN 443 H -0.50 0.68 0.04 -0.55 8.53 8.19 2wrbB1 ASN 443 HA -0.36 -0.02 0.38 -0.75 4.76 4.01 2wrbB1 ASN 443 HB2 -0.72 0.14 0.21 -0.04 2.88 2.47 2wrbB1 ASN 443 HB3 -0.77 -0.09 0.01 -0.04 2.79 1.89 2wrbB1 ASN 443 HD21 -1.26 -0.02 -0.04 -0.04 7.03 5.68 2wrbB1 ASN 443 HD22 -0.36 -0.06 -0.02 -0.04 7.74 7.26 2wrbB1 VAL 444 H -0.51 0.57 -0.14 -0.55 8.24 7.61 2wrbB1 VAL 444 HA -0.31 -0.02 0.46 -0.75 4.13 3.50 2wrbB1 VAL 444 HB -0.27 0.11 0.18 -0.04 2.12 2.10 2wrbB1 VAL 444 HG13 -0.09 -0.00 -0.22 -0.04 0.97 0.62 2wrbB1 VAL 444 HG23 -0.22 0.02 -0.03 -0.04 0.95 0.68 2wrbB1 LYS 445 H -0.18 0.61 0.10 -0.55 8.42 8.39 2wrbB1 LYS 445 HA 0.09 -0.05 0.37 -0.75 4.32 3.98 2wrbB1 LYS 445 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 2wrbB1 LYS 445 HB3 -0.09 0.08 0.21 -0.04 1.79 1.94 2wrbB1 LYS 445 HG2 0.12 -0.02 -0.03 -0.04 1.46 1.49 2wrbB1 LYS 445 HG3 0.07 -0.01 -0.39 -0.04 1.46 1.09 2wrbB1 LYS 445 HD2 0.24 -0.10 0.06 -0.04 1.69 1.86 2wrbB1 LYS 445 HD3 0.24 0.13 0.01 -0.04 1.68 2.02 2wrbB1 LYS 445 HE2 0.18 0.05 0.02 -0.04 2.99 3.20 2wrbB1 LYS 445 HE3 0.14 -0.04 -0.02 -0.04 2.99 3.03 2wrbB1 ASN 446 H -0.15 0.80 -0.23 -0.55 8.53 8.40 2wrbB1 ASN 446 HA 0.01 0.02 0.62 -0.75 4.76 4.66 2wrbB1 ASN 446 HB2 -0.14 0.11 0.09 -0.04 2.88 2.91 2wrbB1 ASN 446 HB3 -0.05 -0.05 -0.03 -0.04 2.79 2.63 2wrbB1 ASN 446 HD21 -0.18 -0.04 -0.08 -0.04 7.03 6.69 2wrbB1 ASN 446 HD22 -0.19 -0.02 -0.17 -0.04 7.74 7.32 2wrbB1 LEU 447 H -0.07 0.61 0.06 -0.55 8.37 8.42 2wrbB1 LEU 447 HA 0.05 0.01 0.53 -0.75 4.35 4.19 2wrbB1 LEU 447 HB2 -0.08 0.04 0.18 -0.04 1.64 1.73 2wrbB1 LEU 447 HB3 -0.02 0.07 0.22 -0.04 1.64 1.87 2wrbB1 LEU 447 HG 0.03 0.00 -0.09 -0.04 1.64 1.54 2wrbB1 LEU 447 HD13 0.09 -0.01 0.05 -0.04 0.93 1.02 2wrbB1 LEU 447 HD23 -0.16 -0.03 -0.02 -0.04 0.89 0.64 2wrbB1 TYR 448 H 0.20 0.70 -0.03 -0.55 8.29 8.61 2wrbB1 TYR 448 HA 0.24 0.00 0.46 -0.75 4.56 4.51 2wrbB1 TYR 448 HB2 0.19 -0.01 0.04 -0.04 3.06 3.24 2wrbB1 TYR 448 HB3 0.22 0.13 0.13 -0.04 2.98 3.42 2wrbB1 TYR 448 HD2 0.20 0.06 -0.08 -0.04 7.15 7.29 2wrbB1 TYR 448 HE2 -0.12 -0.09 -0.12 -0.04 6.85 6.48 2wrbB1 ASP 449 H 0.26 0.60 -0.09 -0.55 8.40 8.62 2wrbB1 ASP 449 HA 0.14 -0.02 0.45 -0.75 4.63 4.44 2wrbB1 ASP 449 HB2 0.11 0.13 0.21 -0.04 2.71 3.12 2wrbB1 ASP 449 HB3 0.08 -0.03 -0.01 -0.04 2.70 2.69 2wrbB1 LYS 450 H 0.07 0.44 -0.39 -0.55 8.42 7.99 2wrbB1 LYS 450 HA 0.01 0.03 0.42 -0.75 4.32 4.03 2wrbB1 LYS 450 HB2 0.04 0.06 0.13 -0.04 1.87 2.07 2wrbB1 LYS 450 HB3 0.07 0.07 0.13 -0.04 1.79 2.02 2wrbB1 LYS 450 HG2 0.04 0.04 -0.06 -0.04 1.46 1.45 2wrbB1 LYS 450 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 2wrbB1 LYS 450 HD2 0.05 -0.05 0.00 -0.04 1.69 1.64 2wrbB1 LYS 450 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.69 2wrbB1 LYS 450 HE2 0.04 -0.01 0.02 -0.04 2.99 3.01 2wrbB1 LYS 450 HE3 0.06 -0.07 0.01 -0.04 2.99 2.95 2wrbB1 VAL 451 H 0.01 0.35 -0.26 -0.55 8.24 7.78 2wrbB1 VAL 451 HA -0.11 0.16 0.69 -0.75 4.13 4.11 2wrbB1 VAL 451 HB 0.03 0.12 0.14 -0.04 2.12 2.37 2wrbB1 VAL 451 HG13 -0.37 -0.03 -0.20 -0.04 0.97 0.34 2wrbB1 VAL 451 HG23 0.18 0.02 -0.06 -0.04 0.95 1.06 2wrbB1 ARG 452 H -0.26 0.61 0.08 -0.55 8.46 8.33 2wrbB1 ARG 452 HA -0.85 -0.02 0.30 -0.75 4.34 3.01 2wrbB1 ARG 452 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.86 2wrbB1 ARG 452 HB3 -0.04 0.05 0.10 -0.04 1.80 1.87 2wrbB1 ARG 452 HG2 -0.03 0.03 -0.30 -0.04 1.67 1.33 2wrbB1 ARG 452 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.58 2wrbB1 ARG 452 HD2 0.10 -0.01 -0.04 -0.04 3.22 3.23 2wrbB1 ARG 452 HD3 0.26 -0.04 -0.03 -0.04 3.22 3.37 2wrbB1 MET 453 H -0.10 0.46 -0.42 -0.55 8.47 7.87 2wrbB1 MET 453 HA -0.05 0.00 0.40 -0.75 4.52 4.12 2wrbB1 MET 453 HB2 -0.03 0.11 0.06 -0.04 2.15 2.25 2wrbB1 MET 453 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 2wrbB1 MET 453 HG2 -0.00 -0.08 0.00 -0.04 2.63 2.51 2wrbB1 MET 453 HG3 0.00 0.21 0.08 -0.04 2.56 2.82 2wrbB1 MET 453 HE3 0.03 -0.03 -0.03 -0.04 2.10 2.04 2wrbB1 GLN 454 H -0.11 0.27 -0.32 -0.55 8.47 7.75 2wrbB1 GLN 454 HA 0.02 0.08 0.60 -0.75 4.36 4.31 2wrbB1 GLN 454 HB2 -0.12 0.06 0.24 -0.04 2.15 2.28 2wrbB1 GLN 454 HB3 0.00 -0.07 -0.07 -0.04 2.02 1.84 2wrbB1 GLN 454 HG2 0.05 0.01 0.06 -0.04 2.40 2.47 2wrbB1 GLN 454 HG3 -0.00 0.11 0.10 -0.04 2.39 2.56 2wrbB1 GLN 454 HE21 0.03 -0.13 -0.09 -0.04 6.97 6.74 2wrbB1 GLN 454 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2wrbB1 LEU 455 H -0.30 0.54 -0.01 -0.55 8.37 8.07 2wrbB1 LEU 455 HA -0.16 -0.02 0.20 -0.75 4.35 3.62 2wrbB1 LEU 455 HB2 -0.57 0.06 -0.04 -0.04 1.64 1.05 2wrbB1 LEU 455 HB3 -0.42 -0.09 -0.17 -0.04 1.64 0.92 2wrbB1 LEU 455 HG -0.54 0.15 -0.02 -0.04 1.64 1.20 2wrbB1 LEU 455 HD13 -0.84 -0.03 -0.14 -0.04 0.93 -0.12 2wrbB1 LEU 455 HD23 -0.83 -0.02 -0.12 -0.04 0.89 -0.12 2wrbB1 ARG 456 H -0.11 0.49 -0.26 -0.55 8.46 8.03 2wrbB1 ARG 456 HA 0.01 0.08 0.30 -0.75 4.34 3.97 2wrbB1 ARG 456 HB2 0.40 0.13 -0.11 -0.04 1.90 2.28 2wrbB1 ARG 456 HB3 0.15 -0.09 0.19 -0.04 1.80 2.01 2wrbB1 ARG 456 HG2 -0.04 0.12 -0.07 -0.04 1.67 1.64 2wrbB1 ARG 456 HG3 -0.09 0.26 -0.16 -0.04 1.67 1.64 2wrbB1 ARG 456 HD2 -0.11 -0.12 0.02 -0.04 3.22 2.97 2wrbB1 ARG 456 HD3 -0.07 -0.04 0.02 -0.04 3.22 3.08 2wrbB1 ASP 457 H 0.42 0.19 0.27 -0.55 8.40 8.73 2wrbB1 ASP 457 HA 0.18 0.08 0.33 -0.75 4.63 4.47 2wrbB1 ASP 457 HB2 0.38 -0.00 0.14 -0.04 2.71 3.18 2wrbB1 ASP 457 HB3 0.37 0.03 0.02 -0.04 2.70 3.08 2wrbB1 ASN 458 H 0.23 0.50 -0.12 -0.55 8.53 8.60 2wrbB1 ASN 458 HA 0.37 0.09 0.43 -0.75 4.76 4.89 2wrbB1 ASN 458 HB2 0.37 0.05 0.09 -0.04 2.88 3.34 2wrbB1 ASN 458 HB3 0.49 -0.08 0.30 -0.04 2.79 3.45 2wrbB1 ASN 458 HD21 -0.97 0.08 0.04 -0.04 7.03 6.13 2wrbB1 ASN 458 HD22 0.20 -0.05 0.07 -0.04 7.74 7.91 2wrbB1 VAL 459 H -0.04 0.35 -0.50 -0.55 8.24 7.50 2wrbB1 VAL 459 HA -0.65 0.12 0.88 -0.75 4.13 3.72 2wrbB1 VAL 459 HB -0.35 0.01 -0.27 -0.04 2.12 1.48 2wrbB1 VAL 459 HG13 -0.89 -0.04 -0.37 -0.04 0.97 -0.36 2wrbB1 VAL 459 HG23 -0.33 -0.01 -0.28 -0.04 0.95 0.28 2wrbB1 LYS 460 H -0.63 0.64 0.28 -0.55 8.42 8.15 2wrbB1 LYS 460 HA -0.04 0.10 0.72 -0.75 4.32 4.34 2wrbB1 LYS 460 HB2 -0.14 0.05 0.13 -0.04 1.87 1.87 2wrbB1 LYS 460 HB3 -0.12 -0.07 0.17 -0.04 1.79 1.73 2wrbB1 LYS 460 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 2wrbB1 LYS 460 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 2wrbB1 LYS 460 HD2 0.10 0.02 -0.00 -0.04 1.69 1.77 2wrbB1 LYS 460 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 2wrbB1 LYS 460 HE2 0.03 0.03 -0.05 -0.04 2.99 2.95 2wrbB1 LYS 460 HE3 0.06 0.01 -0.01 -0.04 2.99 3.00 2wrbB1 GLU 461 H 0.04 0.21 0.10 -0.55 8.60 8.40 2wrbB1 GLU 461 HA 0.12 0.12 0.90 -0.75 4.29 4.68 2wrbB1 GLU 461 HB2 0.13 0.10 0.06 -0.04 2.09 2.34 2wrbB1 GLU 461 HB3 0.06 0.01 0.20 -0.04 1.99 2.22 2wrbB1 GLU 461 HG2 0.06 -0.06 -0.10 -0.04 2.34 2.20 2wrbB1 GLU 461 HG3 0.25 0.01 0.00 -0.04 2.34 2.55 2wrbB1 LEU 462 H -0.06 0.30 0.15 -0.55 8.37 8.21 2wrbB1 LEU 462 HA -0.01 0.08 0.24 -0.75 4.35 3.90 2wrbB1 LEU 462 HB2 -0.05 -0.11 0.16 -0.04 1.64 1.60 2wrbB1 LEU 462 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 2wrbB1 LEU 462 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 2wrbB1 LEU 462 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 2wrbB1 LEU 462 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2wrbB1 GLY 463 H -0.07 0.01 0.10 -0.55 8.43 7.92 2wrbB1 GLY 463 HA2 -0.11 0.05 0.29 -0.51 4.01 3.73 2wrbB1 GLY 463 HA3 -0.04 0.30 0.89 -0.51 4.01 4.65 2wrbB1 ASN 464 H 0.01 -0.02 0.06 -0.55 8.53 8.04 2wrbB1 ASN 464 HA 0.10 0.44 0.93 -0.75 4.76 5.47 2wrbB1 ASN 464 HB2 0.07 0.01 0.20 -0.04 2.88 3.12 2wrbB1 ASN 464 HB3 0.04 0.07 0.06 -0.04 2.79 2.92 2wrbB1 ASN 464 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 2wrbB1 ASN 464 HD22 0.02 0.06 -0.02 -0.04 7.74 7.77 2wrbB1 GLY 465 H 0.05 -0.06 -0.17 -0.55 8.43 7.70 2wrbB1 GLY 465 HA2 0.35 0.04 0.27 -0.51 4.01 4.16 2wrbB1 GLY 465 HA3 0.23 0.27 0.82 -0.51 4.01 4.82 2wrbB1 CYS 466 H -0.04 -0.13 0.08 -0.55 8.50 7.87 2wrbB1 CYS 466 HA -0.04 0.25 1.06 -0.75 4.58 5.10 2wrbB1 CYS 466 HB2 0.00 -0.07 -0.01 -0.04 2.97 2.85 2wrbB1 CYS 466 HB3 0.02 0.05 -0.07 -0.04 2.97 2.93 2wrbB1 PHE 467 H 0.05 0.49 0.31 -0.55 8.34 8.65 2wrbB1 PHE 467 HA -0.11 0.19 1.07 -0.75 4.62 5.01 2wrbB1 PHE 467 HB2 -0.30 -0.04 0.16 -0.04 3.15 2.92 2wrbB1 PHE 467 HB3 -0.39 0.08 -0.07 -0.04 3.06 2.63 2wrbB1 PHE 467 HD2 -0.12 0.07 -0.06 -0.04 7.28 7.13 2wrbB1 PHE 467 HE2 -0.26 0.02 -0.06 -0.04 7.38 7.04 2wrbB1 PHE 467 HZ -1.19 0.04 -0.05 -0.04 7.32 6.08 2wrbB1 GLU 468 H -0.07 0.47 0.24 -0.55 8.60 8.71 2wrbB1 GLU 468 HA 0.01 0.22 1.05 -0.75 4.29 4.81 2wrbB1 GLU 468 HB2 -0.02 -0.13 0.08 -0.04 2.09 1.98 2wrbB1 GLU 468 HB3 -0.08 -0.09 0.20 -0.04 1.99 1.98 2wrbB1 GLU 468 HG2 0.01 0.09 -0.05 -0.04 2.34 2.35 2wrbB1 GLU 468 HG3 0.04 0.24 0.10 -0.04 2.34 2.68 2wrbB1 PHE 469 H 0.17 0.32 0.17 -0.55 8.34 8.45 2wrbB1 PHE 469 HA -0.26 0.02 0.56 -0.75 4.62 4.19 2wrbB1 PHE 469 HB2 -0.12 -0.02 0.02 -0.04 3.15 2.99 2wrbB1 PHE 469 HB3 -0.37 0.32 -0.07 -0.04 3.06 2.89 2wrbB1 PHE 469 HD2 -0.31 0.03 -0.18 -0.04 7.28 6.78 2wrbB1 PHE 469 HE2 -0.06 -0.04 -0.19 -0.04 7.38 7.05 2wrbB1 PHE 469 HZ -0.15 -0.02 -0.11 -0.04 7.32 6.99 2wrbB1 TYR 470 H -0.20 0.53 0.40 -0.55 8.29 8.47 2wrbB1 TYR 470 HA 0.05 0.04 0.64 -0.75 4.56 4.53 2wrbB1 TYR 470 HB2 0.09 -0.03 0.30 -0.04 3.06 3.37 2wrbB1 TYR 470 HB3 0.07 -0.03 0.05 -0.04 2.98 3.03 2wrbB1 TYR 470 HD2 0.05 0.00 0.01 -0.04 7.15 7.17 2wrbB1 TYR 470 HE2 0.04 0.05 -0.05 -0.04 6.85 6.84 2wrbB1 HIS 471 H 0.15 0.14 0.07 -0.55 8.41 8.23 2wrbB1 HIS 471 HA 0.11 0.03 0.49 -0.75 4.63 4.51 2wrbB1 HIS 471 HB2 0.06 -0.09 0.05 -0.04 3.26 3.24 2wrbB1 HIS 471 HB3 0.11 0.16 -0.07 -0.04 3.20 3.36 2wrbB1 HIS 471 HD2 0.19 0.03 0.22 -0.04 6.97 7.37 2wrbB1 HIS 471 HE1 0.15 -0.11 -0.17 -0.04 7.75 7.57 2wrbB1 LYS 472 H 0.16 0.04 0.11 -0.55 8.42 8.18 2wrbB1 LYS 472 HA 0.01 0.21 0.57 -0.75 4.32 4.36 2wrbB1 LYS 472 HB2 0.05 -0.03 0.14 -0.04 1.87 2.00 2wrbB1 LYS 472 HB3 0.02 -0.10 -0.04 -0.04 1.79 1.62 2wrbB1 LYS 472 HG2 0.03 0.11 0.02 -0.04 1.46 1.58 2wrbB1 LYS 472 HG3 0.05 0.05 0.01 -0.04 1.46 1.53 2wrbB1 LYS 472 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2wrbB1 LYS 472 HD3 0.01 -0.10 -0.01 -0.04 1.68 1.54 2wrbB1 LYS 472 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2wrbB1 LYS 472 HE3 0.03 0.06 0.00 -0.04 2.99 3.04 2wrbB1 CYS 473 H -0.12 0.18 0.05 -0.55 8.50 8.06 2wrbB1 CYS 473 HA -0.08 0.15 0.80 -0.75 4.58 4.69 2wrbB1 CYS 473 HB2 -1.04 0.15 -0.19 -0.04 2.97 1.85 2wrbB1 CYS 473 HB3 -0.69 -0.02 0.13 -0.04 2.97 2.36 2wrbB1 ASP 474 H -0.06 0.19 0.02 -0.55 8.40 8.01 2wrbB1 ASP 474 HA -0.06 0.09 0.33 -0.75 4.63 4.23 2wrbB1 ASP 474 HB2 -0.04 -0.07 0.17 -0.04 2.71 2.73 2wrbB1 ASP 474 HB3 -0.03 0.09 0.09 -0.04 2.70 2.81 2wrbB1 ASP 475 H -0.06 0.16 0.15 -0.55 8.40 8.09 2wrbB1 ASP 475 HA -0.17 0.13 0.33 -0.75 4.63 4.17 2wrbB1 ASP 475 HB2 -0.05 -0.05 0.16 -0.04 2.71 2.72 2wrbB1 ASP 475 HB3 -0.07 0.07 -0.01 -0.04 2.70 2.65 2wrbB1 GLU 476 H -0.05 0.08 -0.13 -0.55 8.60 7.95 2wrbB1 GLU 476 HA -0.05 0.08 0.32 -0.75 4.29 3.89 2wrbB1 GLU 476 HB2 -0.04 -0.04 0.03 -0.04 2.09 2.00 2wrbB1 GLU 476 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 2wrbB1 GLU 476 HG2 -0.04 -0.08 0.06 -0.04 2.34 2.24 2wrbB1 GLU 476 HG3 -0.03 0.07 0.02 -0.04 2.34 2.36 2wrbB1 CYS 477 H -0.05 0.01 -0.31 -0.55 8.50 7.60 2wrbB1 CYS 477 HA 0.01 0.01 0.31 -0.75 4.58 4.16 2wrbB1 CYS 477 HB2 -0.02 -0.01 0.06 -0.04 2.97 2.95 2wrbB1 CYS 477 HB3 -0.09 0.10 -0.11 -0.04 2.97 2.84 2wrbB1 MET 478 H -0.14 0.62 -0.22 -0.55 8.47 8.19 2wrbB1 MET 478 HA -0.12 0.00 0.34 -0.75 4.52 3.99 2wrbB1 MET 478 HB2 -0.26 0.12 0.14 -0.04 2.15 2.11 2wrbB1 MET 478 HB3 -0.30 -0.05 -0.04 -0.04 2.03 1.59 2wrbB1 MET 478 HG2 -0.23 0.25 -0.07 -0.04 2.63 2.54 2wrbB1 MET 478 HG3 -0.46 -0.04 -0.06 -0.04 2.56 1.97 2wrbB1 MET 478 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 2wrbB1 ASN 479 H -0.11 0.63 -0.08 -0.55 8.53 8.43 2wrbB1 ASN 479 HA -0.09 -0.04 0.31 -0.75 4.76 4.18 2wrbB1 ASN 479 HB2 -0.05 0.16 0.15 -0.04 2.88 3.10 2wrbB1 ASN 479 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 2wrbB1 ASN 479 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.89 2wrbB1 ASN 479 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.61 2wrbB1 SER 480 H -0.01 0.51 -0.32 -0.55 8.46 8.10 2wrbB1 SER 480 HA 0.02 -0.04 0.59 -0.75 4.49 4.31 2wrbB1 SER 480 HB2 0.07 -0.48 0.20 -0.04 3.95 3.71 2wrbB1 SER 480 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 2wrbB1 VAL 481 H 0.00 0.57 -0.05 -0.55 8.24 8.21 2wrbB1 VAL 481 HA -0.02 0.07 0.33 -0.75 4.13 3.75 2wrbB1 VAL 481 HB -0.08 0.13 0.15 -0.04 2.12 2.29 2wrbB1 VAL 481 HG13 -0.10 -0.02 -0.14 -0.04 0.97 0.67 2wrbB1 VAL 481 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.84 2wrbB1 LYS 482 H -0.14 0.31 -0.18 -0.55 8.42 7.86 2wrbB1 LYS 482 HA -0.19 0.09 0.49 -0.75 4.32 3.96 2wrbB1 LYS 482 HB2 -0.15 0.02 -0.01 -0.04 1.87 1.70 2wrbB1 LYS 482 HB3 -0.20 -0.08 0.01 -0.04 1.79 1.48 2wrbB1 LYS 482 HG2 -1.35 -0.01 -0.13 -0.04 1.46 -0.07 2wrbB1 LYS 482 HG3 -0.37 0.15 -0.10 -0.04 1.46 1.09 2wrbB1 LYS 482 HD2 -0.19 -0.02 -0.08 -0.04 1.69 1.36 2wrbB1 LYS 482 HD3 -0.40 -0.05 -0.12 -0.04 1.68 1.06 2wrbB1 LYS 482 HE2 -0.19 -0.02 -0.28 -0.04 2.99 2.46 2wrbB1 LYS 482 HE3 -0.09 -0.00 -0.11 -0.04 2.99 2.75 2wrbB1 ASN 483 H -0.03 0.62 -0.08 -0.55 8.53 8.49 2wrbB1 ASN 483 HA 0.02 -0.04 0.53 -0.75 4.76 4.51 2wrbB1 ASN 483 HB2 0.01 0.07 0.45 -0.04 2.88 3.37 2wrbB1 ASN 483 HB3 0.02 -0.24 0.15 -0.04 2.79 2.69 2wrbB1 ASN 483 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 2wrbB1 ASN 483 HD22 0.01 -0.07 0.02 -0.04 7.74 7.66 2wrbB1 GLY 484 H 0.03 0.53 0.01 -0.55 8.43 8.46 2wrbB1 GLY 484 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 2wrbB1 GLY 484 HA3 0.04 0.07 0.55 -0.51 4.01 4.16 2wrbB1 THR 485 H 0.04 -0.07 0.15 -0.55 8.28 7.85 2wrbB1 THR 485 HA 0.04 0.11 0.58 -0.75 4.39 4.36 2wrbB1 THR 485 HB 0.05 -0.26 0.31 -0.04 4.32 4.38 2wrbB1 THR 485 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2wrbB1 TYR 486 H 0.10 -0.08 0.05 -0.55 8.29 7.81 2wrbB1 TYR 486 HA 0.01 -0.11 0.33 -0.75 4.56 4.04 2wrbB1 TYR 486 HB2 0.03 -0.10 -0.39 -0.04 3.06 2.56 2wrbB1 TYR 486 HB3 0.03 0.20 -0.25 -0.04 2.98 2.93 2wrbB1 TYR 486 HD2 0.09 0.03 -0.23 -0.04 7.15 7.01 2wrbB1 TYR 486 HE2 0.34 0.07 -0.13 -0.04 6.85 7.10 2wrbB1 ASP 487 H -0.54 0.13 0.00 -0.55 8.40 7.44 2wrbB1 ASP 487 HA -0.16 0.08 0.40 -0.75 4.63 4.19 2wrbB1 ASP 487 HB2 -0.02 0.18 0.21 -0.04 2.71 3.04 2wrbB1 ASP 487 HB3 -0.07 -0.12 -0.43 -0.04 2.70 2.03 2wrbB1 TYR 488 H -0.29 0.31 -0.20 -0.55 8.29 7.56 2wrbB1 TYR 488 HA -0.40 0.09 0.14 -0.75 4.56 3.64 2wrbB1 TYR 488 HB2 -0.15 0.16 0.08 -0.04 3.06 3.10 2wrbB1 TYR 488 HB3 -0.18 0.01 0.11 -0.04 2.98 2.87 2wrbB1 TYR 488 HD2 -0.07 0.09 -0.28 -0.04 7.15 6.85 2wrbB1 TYR 488 HE2 -0.08 -0.10 -0.02 -0.04 6.85 6.61 2wrbB1 PRO 489 HA -0.45 0.01 0.51 -0.51 4.44 4.01 2wrbB1 PRO 489 HB2 -0.12 0.06 0.06 -0.04 2.28 2.24 2wrbB1 PRO 489 HB3 -0.09 0.03 0.06 -0.04 2.02 1.97 2wrbB1 PRO 489 HG2 -0.05 0.06 -0.01 -0.04 2.03 2.00 2wrbB1 PRO 489 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 2wrbB1 PRO 489 HD2 0.07 0.11 0.08 -0.04 3.68 3.90 2wrbB1 PRO 489 HD3 0.22 0.15 -0.06 -0.04 3.65 3.92 2wrbB1 LYS 490 H -0.26 0.07 0.02 -0.55 8.42 7.69 2wrbB1 LYS 490 HA 0.02 -0.06 0.33 -0.75 4.32 3.86 2wrbB1 LYS 490 HB2 -0.14 -0.07 0.11 -0.04 1.87 1.72 2wrbB1 LYS 490 HB3 -0.14 0.04 0.25 -0.04 1.79 1.90 2wrbB1 LYS 490 HG2 -0.26 0.02 0.13 -0.04 1.46 1.31 2wrbB1 LYS 490 HG3 -0.37 -0.12 -0.24 -0.04 1.46 0.69 2wrbB1 LYS 490 HD2 -0.65 0.08 -0.09 -0.04 1.69 0.99 2wrbB1 LYS 490 HD3 -0.39 -0.06 -0.02 -0.04 1.68 1.17 2wrbB1 LYS 490 HE2 -0.51 -0.02 -0.14 -0.04 2.99 2.28 2wrbB1 LYS 490 HE3 -1.09 0.01 -0.07 -0.04 2.99 1.80 2wrbB1 TYR 491 H 0.15 0.47 -0.25 -0.55 8.29 8.11 2wrbB1 TYR 491 HA -0.05 0.05 0.06 -0.75 4.56 3.86 2wrbB1 TYR 491 HB2 -0.13 -0.40 0.28 -0.04 3.06 2.77 2wrbB1 TYR 491 HB3 -0.06 0.07 0.26 -0.04 2.98 3.21 2wrbB1 TYR 491 HD2 -0.10 0.02 -0.04 -0.04 7.15 6.99 2wrbB1 TYR 491 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 2wrbB1 GLU 492 H -0.00 -0.01 0.15 -0.55 8.60 8.19 2wrbB1 GLU 492 HA 0.05 0.02 0.39 -0.75 4.29 4.00 2wrbB1 GLU 492 HB2 0.03 0.05 -0.01 -0.04 2.09 2.12 2wrbB1 GLU 492 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2wrbB1 GLU 492 HG2 0.14 0.08 -0.10 -0.04 2.34 2.41 2wrbB1 GLU 492 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2wrbB1 GLU 493 H 0.20 0.50 0.17 -0.55 8.60 8.93 2wrbB1 GLU 493 HA -0.01 -0.20 0.37 -0.75 4.29 3.69 2wrbB1 GLU 494 H -0.16 0.19 0.07 -0.55 8.60 8.15 2wrbB1 GLU 494 HA -0.11 0.13 0.28 -0.75 4.29 3.84 2wrbB1 GLU 494 HB2 -0.07 -0.15 0.04 -0.04 2.09 1.86 2wrbB1 GLU 494 HB3 -0.08 -0.12 0.11 -0.04 1.99 1.86 2wrbB1 GLU 494 HG2 -0.32 0.09 -0.18 -0.04 2.34 1.89 2wrbB1 GLU 494 HG3 -0.17 0.05 -0.04 -0.04 2.34 2.14 2wrbB1 SER 495 H -0.04 -0.07 0.10 -0.55 8.46 7.91 2wrbB1 SER 495 HA -0.04 0.25 0.36 -0.75 4.49 4.30 2wrbB1 SER 495 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2wrbB1 SER 495 HB3 -0.02 0.08 0.08 -0.04 3.93 4.04