============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 3 1.040 41.690 28.338 10.656 -99.200 -91.000 TRP6 3 1.020 40.443 30.307 10.272 -99.200 -91.000 TRP 4 1.040 44.457 26.016 14.804 -99.200 -91.000 TRP6 4 1.020 42.790 27.126 16.080 -99.200 -91.000 HIS 6 0.900 46.778 32.443 17.596 -99.200 -91.000 PHE 22 1.000 58.889 4.873 34.491 -99.200 -91.000 TYR 38 0.840 50.230 -0.385 47.033 -99.200 -91.000 TYR 46 0.840 47.457 -4.969 44.945 -99.200 -91.000 TYR 67 0.840 23.709 8.703 26.253 -99.200 -91.000 PHE 76 1.000 30.730 6.728 42.726 -99.200 -91.000 PHE 92 1.000 24.257 8.680 54.649 -99.200 -91.000 TYR 97 0.840 23.836 12.820 51.158 -99.200 -91.000 PHE 115 1.000 27.127 24.658 43.480 -99.200 -91.000 PHE 119 1.000 24.477 28.249 41.080 -99.200 -91.000 PHE 120 1.000 31.482 31.483 48.851 -99.200 -91.000 PHE 122 1.000 27.453 34.761 50.344 -99.200 -91.000 TYR 127 0.840 42.738 33.426 51.526 -99.200 -91.000 TRP 133 1.040 47.785 17.384 42.946 -99.200 -91.000 TRP6 133 1.020 45.593 17.484 42.170 -99.200 -91.000 HIS 136 0.900 44.468 21.127 45.454 -99.200 -91.000 PHE 140 1.000 39.860 25.330 43.808 -99.200 -91.000 TYR 150 0.840 45.836 26.918 54.416 -99.200 -91.000 TYR 152 0.840 49.545 22.088 55.855 -99.200 -91.000 TYR 153 0.840 57.271 20.709 54.812 -99.200 -91.000 PHE 162 1.000 47.719 24.452 64.848 -99.200 -91.000 HIS 181 0.900 45.836 19.009 50.350 -99.200 -91.000 HIS 185 0.900 49.764 19.325 52.511 -99.200 -91.000 TRP 197 1.040 42.654 17.784 61.030 -99.200 -91.000 TRP6 197 1.020 42.302 19.150 59.153 -99.200 -91.000 TYR 212 0.840 36.208 22.345 46.948 -99.200 -91.000 PHE 213 1.000 37.417 19.394 55.445 -99.200 -91.000 TYR 217 0.840 46.291 11.032 48.315 -99.200 -91.000 PHE 220 1.000 46.729 4.517 50.117 -99.200 -91.000 TRP 230 1.040 37.945 13.031 64.827 -99.200 -91.000 TRP6 230 1.020 38.659 15.253 65.254 -99.200 -91.000 HIS 234 0.900 36.166 18.765 65.454 -99.200 -91.000 PHE 235 1.000 36.993 21.650 59.986 -99.200 -91.000 TYR 248 0.840 35.199 6.226 45.747 -99.200 -91.000 TYR 255 0.840 46.009 4.464 40.865 -99.200 -91.000 PHE 262 1.000 31.280 19.839 44.734 -99.200 -91.000 TYR 287 0.840 31.032 15.226 33.086 -99.200 -91.000 TRP 311 1.040 38.102 -0.631 49.529 -99.200 -91.000 TRP6 311 1.020 36.947 1.181 50.508 -99.200 -91.000 HIS 340 0.900 73.322 14.796 54.562 -99.200 -91.000 TRP 342 1.040 68.337 10.350 55.082 -99.200 -91.000 TRP6 342 1.020 67.651 11.747 53.322 -99.200 -91.000 HIS 344 0.900 63.252 14.319 56.181 -99.200 -91.000 PHE 352 1.000 52.390 11.767 46.850 -99.200 -91.000 PHE 354 1.000 57.563 18.679 49.634 -99.200 -91.000 PHE 369 1.000 72.315 6.270 41.121 -99.200 -91.000 TYR 372 0.840 62.732 9.199 34.788 -99.200 -91.000 TYR 391 0.840 68.770 1.946 41.083 -99.200 -91.000 HIS 394 0.900 74.686 3.220 45.736 -99.200 -91.000 HIS 397 0.900 75.644 7.802 50.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxpA1 SER 3 HA -0.07 -0.17 0.24 -0.75 4.49 3.74 1oxpA1 SER 3 HB2 -0.07 -0.02 0.06 -0.04 3.95 3.89 1oxpA1 SER 3 HB3 -0.12 0.01 0.04 -0.04 3.93 3.83 1oxpA1 SER 4 H -0.10 0.01 0.08 -0.55 8.46 7.91 1oxpA1 SER 4 HA -0.42 0.19 0.68 -0.75 4.49 4.19 1oxpA1 SER 4 HB2 -0.04 0.01 0.02 -0.04 3.95 3.91 1oxpA1 SER 4 HB3 -0.10 -0.22 0.11 -0.04 3.93 3.68 1oxpA1 TRP 5 H -0.48 0.15 0.15 -0.55 7.97 7.25 1oxpA1 TRP 5 HA -0.46 0.16 0.41 -0.75 4.62 3.98 1oxpA1 TRP 5 HB2 -2.04 -0.04 0.11 -0.04 3.23 1.22 1oxpA1 TRP 5 HB3 -1.82 0.06 0.03 -0.04 3.23 1.46 1oxpA1 TRP 5 HD1 -0.19 -0.01 0.06 -0.04 7.22 7.04 1oxpA1 TRP 5 HE1 -0.07 0.01 0.02 -0.04 10.20 10.13 1oxpA1 TRP 5 HE3 -0.33 0.01 0.03 -0.04 7.59 7.26 1oxpA1 TRP 5 HZ2 -0.06 0.00 0.00 -0.04 7.44 7.34 1oxpA1 TRP 5 HZ3 -0.12 0.01 -0.01 -0.04 7.13 6.97 1oxpA1 TRP 5 HH2 -0.07 0.00 -0.00 -0.04 7.19 7.08 1oxpA1 TRP 6 H -0.27 0.04 -0.05 -0.55 7.97 7.14 1oxpA1 TRP 6 HA -0.07 0.20 0.78 -0.75 4.62 4.77 1oxpA1 TRP 6 HB2 0.03 0.04 0.09 -0.04 3.23 3.36 1oxpA1 TRP 6 HB3 -0.04 0.06 0.15 -0.04 3.23 3.36 1oxpA1 TRP 6 HD1 0.13 0.02 0.02 -0.04 7.22 7.35 1oxpA1 TRP 6 HE1 0.13 0.03 0.00 -0.04 10.20 10.32 1oxpA1 TRP 6 HE3 0.03 0.03 -0.08 -0.04 7.59 7.52 1oxpA1 TRP 6 HZ2 -0.11 0.01 -0.01 -0.04 7.44 7.29 1oxpA1 TRP 6 HZ3 0.09 0.04 -0.04 -0.04 7.13 7.18 1oxpA1 TRP 6 HH2 -0.06 0.03 -0.02 -0.04 7.19 7.09 1oxpA1 SER 7 H 0.13 0.27 -0.38 -0.55 8.46 7.94 1oxpA1 SER 7 HA 0.09 0.16 0.49 -0.75 4.49 4.47 1oxpA1 SER 7 HB2 0.04 0.08 0.08 -0.04 3.95 4.11 1oxpA1 SER 7 HB3 0.02 -0.20 0.07 -0.04 3.93 3.78 1oxpA1 HIS 8 H 0.24 0.07 -0.24 -0.55 8.41 7.94 1oxpA1 HIS 8 HA 0.05 0.13 0.47 -0.75 4.63 4.52 1oxpA1 HIS 8 HB2 0.06 0.00 0.05 -0.04 3.26 3.33 1oxpA1 HIS 8 HB3 0.04 -0.01 0.02 -0.04 3.20 3.21 1oxpA1 HIS 8 HD2 0.06 -0.13 -0.03 -0.04 6.97 6.83 1oxpA1 HIS 8 HE1 0.21 -0.01 -0.02 -0.04 7.75 7.88 1oxpA1 VAL 9 H -0.19 0.12 -0.44 -0.55 8.24 7.18 1oxpA1 VAL 9 HA -0.06 0.01 0.55 -0.75 4.13 3.87 1oxpA1 VAL 9 HB 0.00 0.14 0.14 -0.04 2.12 2.37 1oxpA1 VAL 9 HG13 -0.06 0.00 -0.06 -0.04 0.97 0.81 1oxpA1 VAL 9 HG23 -0.16 -0.05 0.00 -0.04 0.95 0.70 1oxpA1 GLU 10 H 0.01 0.10 0.14 -0.55 8.60 8.30 1oxpA1 GLU 10 HA 0.01 0.18 0.61 -0.75 4.29 4.34 1oxpA1 GLU 10 HB2 0.01 0.01 -0.09 -0.04 2.09 1.98 1oxpA1 GLU 10 HB3 0.01 -0.08 0.10 -0.04 1.99 1.99 1oxpA1 GLU 10 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1oxpA1 GLU 10 HG3 0.03 0.12 -0.02 -0.04 2.34 2.44 1oxpA1 MET 11 H 0.01 0.12 0.10 -0.55 8.47 8.15 1oxpA1 MET 11 HA -0.01 0.04 0.46 -0.75 4.52 4.27 1oxpA1 MET 11 HB2 0.00 -0.01 0.11 -0.04 2.15 2.22 1oxpA1 MET 11 HB3 0.00 -0.03 0.14 -0.04 2.03 2.10 1oxpA1 MET 11 HG2 0.00 -0.05 -0.07 -0.04 2.63 2.48 1oxpA1 MET 11 HG3 -0.00 0.24 -0.17 -0.04 2.56 2.58 1oxpA1 MET 11 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 1oxpA1 GLY 12 H -0.01 0.14 0.23 -0.55 8.43 8.24 1oxpA1 GLY 12 HA2 -0.01 0.12 0.62 -0.51 4.01 4.23 1oxpA1 GLY 12 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79 1oxpA1 PRO 13 HA -0.00 0.12 0.44 -0.51 4.44 4.48 1oxpA1 PRO 13 HB2 -0.00 0.10 -0.06 -0.04 2.28 2.27 1oxpA1 PRO 13 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1oxpA1 PRO 13 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1oxpA1 PRO 13 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1oxpA1 PRO 13 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1oxpA1 PRO 13 HD3 -0.00 0.19 0.22 -0.04 3.65 4.01 1oxpA1 PRO 14 HA -0.00 0.08 0.44 -0.51 4.44 4.45 1oxpA1 PRO 14 HB2 0.02 0.01 -0.06 -0.04 2.28 2.20 1oxpA1 PRO 14 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1oxpA1 PRO 14 HG2 0.02 0.06 0.03 -0.04 2.03 2.09 1oxpA1 PRO 14 HG3 0.01 0.09 0.05 -0.04 2.03 2.13 1oxpA1 PRO 14 HD2 0.01 0.09 0.13 -0.04 3.68 3.87 1oxpA1 PRO 14 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 1oxpA1 ASP 15 H -0.00 0.11 0.11 -0.55 8.40 8.07 1oxpA1 ASP 15 HA -0.02 0.28 0.32 -0.75 4.63 4.46 1oxpA1 ASP 15 HB2 -0.01 0.19 0.12 -0.04 2.71 2.97 1oxpA1 ASP 15 HB3 0.01 -0.37 0.15 -0.04 2.70 2.44 1oxpA1 PRO 16 HA 0.00 0.16 0.38 -0.51 4.44 4.47 1oxpA1 PRO 16 HB2 -0.05 -0.13 0.07 -0.04 2.28 2.13 1oxpA1 PRO 16 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 1oxpA1 PRO 16 HG2 -0.07 0.04 0.07 -0.04 2.03 2.03 1oxpA1 PRO 16 HG3 -0.03 0.15 0.09 -0.04 2.03 2.20 1oxpA1 PRO 16 HD2 -0.05 -0.01 0.18 -0.04 3.68 3.76 1oxpA1 PRO 16 HD3 -0.03 0.36 0.17 -0.04 3.65 4.11 1oxpA1 ILE 17 H -0.00 -0.06 -0.26 -0.55 8.25 7.39 1oxpA1 ILE 17 HA 0.05 0.25 0.77 -0.75 4.18 4.50 1oxpA1 ILE 17 HB 0.09 -0.10 0.09 -0.04 1.89 1.93 1oxpA1 ILE 17 HG12 0.05 0.13 -0.03 -0.04 1.49 1.60 1oxpA1 ILE 17 HG13 -0.00 -0.07 -0.11 -0.04 1.21 0.99 1oxpA1 ILE 17 HG23 0.14 0.04 -0.16 -0.04 0.93 0.91 1oxpA1 ILE 17 HD13 0.14 -0.01 0.03 -0.04 0.88 0.99 1oxpA1 LEU 18 H 0.04 0.03 0.02 -0.55 8.37 7.91 1oxpA1 LEU 18 HA 0.05 0.06 0.35 -0.75 4.35 4.06 1oxpA1 LEU 18 HB2 0.03 -0.06 0.14 -0.04 1.64 1.71 1oxpA1 LEU 18 HB3 0.02 0.10 0.03 -0.04 1.64 1.75 1oxpA1 LEU 18 HG 0.04 0.07 0.03 -0.04 1.64 1.75 1oxpA1 LEU 18 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 1oxpA1 LEU 18 HD23 0.05 0.01 0.01 -0.04 0.89 0.93 1oxpA1 GLY 19 H 0.02 0.03 -0.16 -0.55 8.43 7.77 1oxpA1 GLY 19 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 1oxpA1 GLY 19 HA3 0.02 0.19 0.11 -0.51 4.01 3.83 1oxpA1 VAL 20 H 0.05 0.71 -0.60 -0.55 8.24 7.85 1oxpA1 VAL 20 HA 0.11 0.07 0.41 -0.75 4.13 3.96 1oxpA1 VAL 20 HB 0.07 -0.01 -0.01 -0.04 2.12 2.14 1oxpA1 VAL 20 HG13 0.19 -0.02 -0.22 -0.04 0.97 0.88 1oxpA1 VAL 20 HG23 0.08 0.01 -0.09 -0.04 0.95 0.92 1oxpA1 THR 21 H 0.04 0.28 -0.08 -0.55 8.28 7.97 1oxpA1 THR 21 HA 0.04 0.07 0.42 -0.75 4.39 4.16 1oxpA1 THR 21 HB 0.03 0.06 0.04 -0.04 4.32 4.41 1oxpA1 THR 21 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1oxpA1 GLU 22 H 0.03 0.29 -0.31 -0.55 8.60 8.06 1oxpA1 GLU 22 HA 0.01 0.04 0.41 -0.75 4.29 4.00 1oxpA1 GLU 22 HB2 0.02 0.16 0.18 -0.04 2.09 2.41 1oxpA1 GLU 22 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1oxpA1 GLU 22 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 1oxpA1 GLU 22 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.26 1oxpA1 ALA 23 H 0.02 0.34 -0.06 -0.55 8.40 8.16 1oxpA1 ALA 23 HA -0.01 0.01 0.32 -0.75 4.34 3.90 1oxpA1 ALA 23 HB3 0.10 0.02 0.02 -0.04 1.41 1.50 1oxpA1 PHE 24 H -0.08 0.28 -0.44 -0.55 8.34 7.55 1oxpA1 PHE 24 HA -1.37 0.03 0.40 -0.75 4.62 2.93 1oxpA1 PHE 24 HB2 -0.56 -0.06 0.08 -0.04 3.15 2.57 1oxpA1 PHE 24 HB3 -0.23 0.02 0.19 -0.04 3.06 2.99 1oxpA1 PHE 24 HD2 -0.11 0.04 -0.10 -0.04 7.28 7.07 1oxpA1 PHE 24 HE2 0.00 -0.01 -0.28 -0.04 7.38 7.05 1oxpA1 PHE 24 HZ -0.02 0.05 -0.10 -0.04 7.32 7.22 1oxpA1 LYS 25 H -0.01 0.61 -0.09 -0.55 8.42 8.38 1oxpA1 LYS 25 HA -0.31 -0.01 0.37 -0.75 4.32 3.62 1oxpA1 LYS 25 HB2 -0.04 0.18 0.24 -0.04 1.87 2.21 1oxpA1 LYS 25 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.65 1oxpA1 LYS 25 HG2 0.06 -0.04 0.05 -0.04 1.46 1.48 1oxpA1 LYS 25 HG3 0.13 0.27 0.13 -0.04 1.46 1.94 1oxpA1 LYS 25 HD2 0.04 -0.10 -0.10 -0.04 1.69 1.49 1oxpA1 LYS 25 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1oxpA1 LYS 25 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 1oxpA1 LYS 25 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 1oxpA1 ARG 26 H -0.13 0.27 -0.19 -0.55 8.46 7.86 1oxpA1 ARG 26 HA -0.09 -0.03 0.39 -0.75 4.34 3.86 1oxpA1 ARG 26 HB2 -0.08 0.22 0.03 -0.04 1.90 2.03 1oxpA1 ARG 26 HB3 -0.04 -0.07 -0.10 -0.04 1.80 1.55 1oxpA1 ARG 26 HG2 -0.04 -0.04 0.03 -0.04 1.67 1.58 1oxpA1 ARG 26 HG3 -0.04 0.09 0.02 -0.04 1.67 1.70 1oxpA1 ARG 26 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1oxpA1 ARG 26 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.10 1oxpA1 ASP 27 H -0.25 0.44 -0.35 -0.55 8.40 7.69 1oxpA1 ASP 27 HA -0.03 -0.06 0.60 -0.75 4.63 4.39 1oxpA1 ASP 27 HB2 -0.08 0.10 0.16 -0.04 2.71 2.85 1oxpA1 ASP 27 HB3 -0.17 0.09 0.11 -0.04 2.70 2.69 1oxpA1 THR 28 H -0.02 0.07 0.19 -0.55 8.28 7.97 1oxpA1 THR 28 HA -0.06 0.30 0.81 -0.75 4.39 4.68 1oxpA1 THR 28 HB -0.03 -0.01 0.12 -0.04 4.32 4.36 1oxpA1 THR 28 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 1oxpA1 ASN 29 H 0.00 0.06 -0.07 -0.55 8.53 7.98 1oxpA1 ASN 29 HA 0.00 0.03 0.52 -0.75 4.76 4.56 1oxpA1 ASN 29 HB2 0.05 0.03 0.05 -0.04 2.88 2.97 1oxpA1 ASN 29 HB3 0.07 0.02 -0.02 -0.04 2.79 2.82 1oxpA1 ASN 29 HD21 0.08 0.08 -0.19 -0.04 7.03 6.95 1oxpA1 ASN 29 HD22 0.08 0.02 -0.26 -0.04 7.74 7.53 1oxpA1 SER 30 H -0.01 0.14 0.21 -0.55 8.46 8.25 1oxpA1 SER 30 HA -0.03 0.16 0.33 -0.75 4.49 4.19 1oxpA1 SER 30 HB2 -0.03 0.01 0.13 -0.04 3.95 4.03 1oxpA1 SER 30 HB3 -0.02 0.05 0.14 -0.04 3.93 4.06 1oxpA1 LYS 31 H -0.03 -0.03 -0.38 -0.55 8.42 7.43 1oxpA1 LYS 31 HA -0.14 0.16 0.70 -0.75 4.32 4.28 1oxpA1 LYS 31 HB2 -0.07 0.04 -0.10 -0.04 1.87 1.69 1oxpA1 LYS 31 HB3 -0.68 0.01 0.11 -0.04 1.79 1.18 1oxpA1 LYS 31 HG2 -0.17 0.03 -0.08 -0.04 1.46 1.19 1oxpA1 LYS 31 HG3 -0.07 -0.11 -0.03 -0.04 1.46 1.21 1oxpA1 LYS 31 HD2 -0.06 0.07 -0.00 -0.04 1.69 1.66 1oxpA1 LYS 31 HD3 -0.19 -0.02 0.00 -0.04 1.68 1.43 1oxpA1 LYS 31 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1oxpA1 LYS 31 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 1oxpA1 LYS 32 H 0.04 0.36 -0.26 -0.55 8.42 8.00 1oxpA1 LYS 32 HA 0.27 0.22 0.54 -0.75 4.32 4.60 1oxpA1 LYS 32 HB2 0.36 0.01 0.15 -0.04 1.87 2.35 1oxpA1 LYS 32 HB3 0.13 -0.11 0.13 -0.04 1.79 1.90 1oxpA1 LYS 32 HG2 -0.04 0.19 0.04 -0.04 1.46 1.61 1oxpA1 LYS 32 HG3 0.12 -0.11 -0.18 -0.04 1.46 1.26 1oxpA1 LYS 32 HD2 -1.28 -0.08 -0.04 -0.04 1.69 0.26 1oxpA1 LYS 32 HD3 -0.31 -0.07 -0.01 -0.04 1.68 1.25 1oxpA1 LYS 32 HE2 -0.26 -0.02 -0.05 -0.04 2.99 2.63 1oxpA1 LYS 32 HE3 -0.59 -0.17 -0.05 -0.04 2.99 2.13 1oxpA1 MET 33 H 0.43 0.61 0.40 -0.55 8.47 9.36 1oxpA1 MET 33 HA 0.17 0.13 0.70 -0.75 4.52 4.76 1oxpA1 MET 33 HB2 0.19 -0.06 0.08 -0.04 2.15 2.32 1oxpA1 MET 33 HB3 0.09 -0.07 -0.12 -0.04 2.03 1.89 1oxpA1 MET 33 HG2 0.08 -0.01 -0.01 -0.04 2.63 2.65 1oxpA1 MET 33 HG3 0.13 0.26 -0.33 -0.04 2.56 2.58 1oxpA1 MET 33 HE3 0.05 -0.01 -0.11 -0.04 2.10 1.99 1oxpA1 ASN 34 H -0.24 0.26 0.10 -0.55 8.53 8.10 1oxpA1 ASN 34 HA -0.21 0.14 0.90 -0.75 4.76 4.84 1oxpA1 ASN 34 HB2 -2.78 0.10 0.05 -0.04 2.88 0.21 1oxpA1 ASN 34 HB3 -0.69 0.04 0.24 -0.04 2.79 2.33 1oxpA1 ASN 34 HD21 -0.21 -0.13 -0.03 -0.04 7.03 6.61 1oxpA1 ASN 34 HD22 -0.76 0.10 0.01 -0.04 7.74 7.06 1oxpA1 LEU 35 H 0.04 0.82 0.25 -0.55 8.37 8.92 1oxpA1 LEU 35 HA 0.01 0.15 0.70 -0.75 4.35 4.45 1oxpA1 LEU 35 HB2 0.05 0.07 0.04 -0.04 1.64 1.76 1oxpA1 LEU 35 HB3 0.05 -0.22 0.18 -0.04 1.64 1.61 1oxpA1 LEU 35 HG 0.04 0.02 -0.26 -0.04 1.64 1.41 1oxpA1 LEU 35 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1oxpA1 LEU 35 HD23 -0.00 0.09 -0.26 -0.04 0.89 0.67 1oxpA1 GLY 36 H -0.03 0.06 -0.37 -0.55 8.43 7.55 1oxpA1 GLY 36 HA2 0.08 0.00 0.37 -0.51 4.01 3.95 1oxpA1 GLY 36 HA3 0.05 -0.00 0.16 -0.51 4.01 3.70 1oxpA1 VAL 37 H 0.04 0.14 -0.03 -0.55 8.24 7.84 1oxpA1 VAL 37 HA 0.18 0.06 0.63 -0.75 4.13 4.25 1oxpA1 VAL 37 HB 0.12 -0.06 -0.06 -0.04 2.12 2.08 1oxpA1 VAL 37 HG13 0.01 0.02 -0.06 -0.04 0.97 0.91 1oxpA1 VAL 37 HG23 0.11 -0.02 -0.35 -0.04 0.95 0.64 1oxpA1 GLY 38 H 0.37 0.06 0.00 -0.55 8.43 8.32 1oxpA1 GLY 38 HA2 0.02 0.11 0.25 -0.51 4.01 3.88 1oxpA1 GLY 38 HA3 0.11 -0.05 0.31 -0.51 4.01 3.87 1oxpA1 ALA 39 H 0.01 0.47 0.24 -0.55 8.40 8.58 1oxpA1 ALA 39 HA 0.13 0.09 0.93 -0.75 4.34 4.73 1oxpA1 ALA 39 HB3 -0.24 0.02 -0.08 -0.04 1.41 1.06 1oxpA1 TYR 40 H 0.36 0.06 0.08 -0.55 8.29 8.24 1oxpA1 TYR 40 HA 0.02 0.19 0.37 -0.75 4.56 4.39 1oxpA1 TYR 40 HB2 0.11 -0.07 0.06 -0.04 3.06 3.12 1oxpA1 TYR 40 HB3 0.28 -0.03 0.11 -0.04 2.98 3.30 1oxpA1 TYR 40 HD2 0.23 -0.06 -0.08 -0.04 7.15 7.19 1oxpA1 TYR 40 HE2 -0.06 -0.04 -0.03 -0.04 6.85 6.68 1oxpA1 ARG 41 H -0.56 0.55 0.22 -0.55 8.46 8.12 1oxpA1 ARG 41 HA -0.10 0.12 0.76 -0.75 4.34 4.37 1oxpA1 ARG 41 HB2 -0.22 0.11 -0.01 -0.04 1.90 1.75 1oxpA1 ARG 41 HB3 -0.13 -0.23 -0.09 -0.04 1.80 1.30 1oxpA1 ARG 41 HG2 -0.12 0.01 -0.22 -0.04 1.67 1.30 1oxpA1 ARG 41 HG3 -0.09 0.13 -0.05 -0.04 1.67 1.61 1oxpA1 ARG 41 HD2 -0.05 0.11 -0.45 -0.04 3.22 2.79 1oxpA1 ARG 41 HD3 -0.06 -0.04 -0.36 -0.04 3.22 2.72 1oxpA1 ASP 42 H -0.10 0.82 0.24 -0.55 8.40 8.81 1oxpA1 ASP 42 HA -0.39 0.14 0.55 -0.75 4.63 4.18 1oxpA1 ASP 42 HB2 -0.41 -0.01 0.14 -0.04 2.71 2.39 1oxpA1 ASP 42 HB3 -0.25 0.06 0.07 -0.04 2.70 2.54 1oxpA1 ASP 43 H -0.14 0.19 0.15 -0.55 8.40 8.05 1oxpA1 ASP 43 HA -0.10 0.17 0.55 -0.75 4.63 4.50 1oxpA1 ASP 43 HB2 -0.06 0.05 0.19 -0.04 2.71 2.84 1oxpA1 ASP 43 HB3 -0.05 0.05 0.18 -0.04 2.70 2.85 1oxpA1 ASN 44 H -0.08 -0.02 -0.50 -0.55 8.53 7.39 1oxpA1 ASN 44 HA -0.03 0.13 0.63 -0.75 4.76 4.74 1oxpA1 ASN 44 HB2 -0.02 -0.09 -0.12 -0.04 2.88 2.60 1oxpA1 ASN 44 HB3 -0.01 0.10 -0.02 -0.04 2.79 2.82 1oxpA1 ASN 44 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 1oxpA1 ASN 44 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 1oxpA1 GLY 45 H -0.08 -0.04 0.04 -0.55 8.43 7.80 1oxpA1 GLY 45 HA2 -0.11 0.17 0.23 -0.51 4.01 3.80 1oxpA1 GLY 45 HA3 -0.05 0.07 0.36 -0.51 4.01 3.88 1oxpA1 LYS 46 H -0.05 -0.04 0.00 -0.55 8.42 7.78 1oxpA1 LYS 46 HA 0.01 0.28 0.75 -0.75 4.32 4.60 1oxpA1 LYS 46 HB2 0.01 -0.13 -0.15 -0.04 1.87 1.56 1oxpA1 LYS 46 HB3 0.05 0.01 -0.06 -0.04 1.79 1.75 1oxpA1 LYS 46 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1oxpA1 LYS 46 HG3 0.03 0.06 0.09 -0.04 1.46 1.59 1oxpA1 LYS 46 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 1oxpA1 LYS 46 HD3 0.01 0.20 -0.03 -0.04 1.68 1.82 1oxpA1 LYS 46 HE2 0.01 -0.11 -0.07 -0.04 2.99 2.78 1oxpA1 LYS 46 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1oxpA1 PRO 47 HA 0.06 0.13 0.63 -0.51 4.44 4.75 1oxpA1 PRO 47 HB2 0.03 -0.01 0.07 -0.04 2.28 2.33 1oxpA1 PRO 47 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1oxpA1 PRO 47 HG2 0.01 0.04 0.07 -0.04 2.03 2.12 1oxpA1 PRO 47 HG3 -0.01 0.10 0.03 -0.04 2.03 2.10 1oxpA1 PRO 47 HD2 0.04 0.08 0.20 -0.04 3.68 3.95 1oxpA1 PRO 47 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 1oxpA1 TYR 48 H 0.26 0.32 0.23 -0.55 8.29 8.55 1oxpA1 TYR 48 HA 0.10 0.08 0.80 -0.75 4.56 4.78 1oxpA1 TYR 48 HB2 0.13 -0.00 -0.03 -0.04 3.06 3.12 1oxpA1 TYR 48 HB3 0.35 0.03 0.01 -0.04 2.98 3.33 1oxpA1 TYR 48 HD2 0.25 0.03 -0.07 -0.04 7.15 7.33 1oxpA1 TYR 48 HE2 0.09 0.03 -0.03 -0.04 6.85 6.90 1oxpA1 VAL 49 H -0.04 0.25 0.08 -0.55 8.24 7.98 1oxpA1 VAL 49 HA -0.04 0.19 0.78 -0.75 4.13 4.30 1oxpA1 VAL 49 HB -0.02 0.01 0.13 -0.04 2.12 2.19 1oxpA1 VAL 49 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 1oxpA1 VAL 49 HG23 0.04 0.03 -0.11 -0.04 0.95 0.86 1oxpA1 LEU 50 H -0.16 0.28 0.07 -0.55 8.37 8.01 1oxpA1 LEU 50 HA -0.44 0.06 0.42 -0.75 4.35 3.64 1oxpA1 LEU 50 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 1oxpA1 LEU 50 HB3 0.01 -0.15 0.09 -0.04 1.64 1.55 1oxpA1 LEU 50 HG 0.06 0.03 -0.01 -0.04 1.64 1.67 1oxpA1 LEU 50 HD13 -0.08 0.04 -0.16 -0.04 0.93 0.69 1oxpA1 LEU 50 HD23 0.22 0.07 -0.05 -0.04 0.89 1.10 1oxpA1 ASN 51 H -0.05 0.19 0.21 -0.55 8.53 8.33 1oxpA1 ASN 51 HA -0.00 0.13 0.45 -0.75 4.76 4.58 1oxpA1 ASN 51 HB2 0.05 -0.04 0.22 -0.04 2.88 3.07 1oxpA1 ASN 51 HB3 0.04 0.05 0.03 -0.04 2.79 2.88 1oxpA1 ASN 51 HD21 0.14 0.05 0.04 -0.04 7.03 7.22 1oxpA1 ASN 51 HD22 0.16 -0.04 0.09 -0.04 7.74 7.91 1oxpA1 CYS 52 H 0.04 0.11 -0.09 -0.55 8.50 8.01 1oxpA1 CYS 52 HA 0.02 0.11 0.38 -0.75 4.58 4.35 1oxpA1 CYS 52 HB2 0.03 0.05 0.03 -0.04 2.97 3.03 1oxpA1 CYS 52 HB3 0.09 0.03 0.07 -0.04 2.97 3.12 1oxpA1 VAL 53 H -0.02 0.10 -0.50 -0.55 8.24 7.27 1oxpA1 VAL 53 HA -0.06 0.04 0.41 -0.75 4.13 3.76 1oxpA1 VAL 53 HB -0.05 0.19 0.07 -0.04 2.12 2.30 1oxpA1 VAL 53 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1oxpA1 VAL 53 HG23 -0.05 0.02 0.02 -0.04 0.95 0.89 1oxpA1 ARG 54 H -0.03 0.63 -0.08 -0.55 8.46 8.43 1oxpA1 ARG 54 HA -0.02 0.01 0.32 -0.75 4.34 3.90 1oxpA1 ARG 54 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 1oxpA1 ARG 54 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.71 1oxpA1 ARG 54 HG2 -0.02 0.08 -0.07 -0.04 1.67 1.62 1oxpA1 ARG 54 HG3 0.00 0.00 -0.01 -0.04 1.67 1.62 1oxpA1 ARG 54 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1oxpA1 ARG 54 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.09 1oxpA1 LYS 55 H -0.01 0.39 -0.36 -0.55 8.42 7.89 1oxpA1 LYS 55 HA -0.01 0.10 0.65 -0.75 4.32 4.31 1oxpA1 LYS 55 HB2 -0.00 0.05 -0.01 -0.04 1.87 1.86 1oxpA1 LYS 55 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 1oxpA1 LYS 55 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1oxpA1 LYS 55 HG3 0.01 0.04 0.02 -0.04 1.46 1.48 1oxpA1 LYS 55 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1oxpA1 LYS 55 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1oxpA1 LYS 55 HE2 0.02 -0.03 -0.14 -0.04 2.99 2.80 1oxpA1 LYS 55 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1oxpA1 ALA 56 H -0.03 0.38 -0.11 -0.55 8.40 8.09 1oxpA1 ALA 56 HA -0.03 0.02 0.41 -0.75 4.34 3.99 1oxpA1 ALA 56 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 1oxpA1 GLU 57 H -0.03 0.71 -0.10 -0.55 8.60 8.64 1oxpA1 GLU 57 HA -0.03 0.01 0.33 -0.75 4.29 3.84 1oxpA1 GLU 57 HB2 -0.02 0.17 0.02 -0.04 2.09 2.21 1oxpA1 GLU 57 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.88 1oxpA1 GLU 57 HG2 -0.03 -0.09 -0.02 -0.04 2.34 2.15 1oxpA1 GLU 57 HG3 -0.03 0.31 -0.02 -0.04 2.34 2.56 1oxpA1 ALA 58 H -0.02 0.29 -0.38 -0.55 8.40 7.75 1oxpA1 ALA 58 HA -0.01 0.02 0.50 -0.75 4.34 4.10 1oxpA1 ALA 58 HB3 -0.01 0.08 0.16 -0.04 1.41 1.60 1oxpA1 MET 59 H -0.02 0.44 -0.15 -0.55 8.47 8.20 1oxpA1 MET 59 HA -0.01 0.07 0.43 -0.75 4.52 4.26 1oxpA1 MET 59 HB2 -0.02 0.07 0.03 -0.04 2.15 2.19 1oxpA1 MET 59 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.02 1oxpA1 MET 59 HG2 -0.01 -0.06 0.03 -0.04 2.63 2.55 1oxpA1 MET 59 HG3 -0.01 0.44 0.20 -0.04 2.56 3.15 1oxpA1 MET 59 HE3 -0.00 -0.02 -0.05 -0.04 2.10 1.99 1oxpA1 ILE 60 H -0.02 0.34 -0.25 -0.55 8.25 7.77 1oxpA1 ILE 60 HA -0.02 0.05 0.46 -0.75 4.18 3.92 1oxpA1 ILE 60 HB -0.03 0.20 0.13 -0.04 1.89 2.16 1oxpA1 ILE 60 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.33 1oxpA1 ILE 60 HG13 -0.03 0.03 0.01 -0.04 1.21 1.18 1oxpA1 ILE 60 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1oxpA1 ILE 60 HD13 -0.05 -0.02 -0.26 -0.04 0.88 0.51 1oxpA1 ALA 61 H -0.02 0.27 -0.22 -0.55 8.40 7.88 1oxpA1 ALA 61 HA -0.01 0.03 0.43 -0.75 4.34 4.03 1oxpA1 ALA 61 HB3 -0.01 0.09 0.16 -0.04 1.41 1.61 1oxpA1 ALA 62 H -0.01 0.60 -0.03 -0.55 8.40 8.41 1oxpA1 ALA 62 HA -0.01 0.03 0.37 -0.75 4.34 3.97 1oxpA1 ALA 62 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1oxpA1 LYS 63 H -0.01 0.19 -0.52 -0.55 8.42 7.52 1oxpA1 LYS 63 HA -0.01 0.01 0.38 -0.75 4.32 3.94 1oxpA1 LYS 63 HB2 -0.01 0.02 0.15 -0.04 1.87 1.98 1oxpA1 LYS 63 HB3 -0.01 -0.06 -0.07 -0.04 1.79 1.60 1oxpA1 LYS 63 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1oxpA1 LYS 63 HG3 -0.01 0.11 0.08 -0.04 1.46 1.60 1oxpA1 LYS 63 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.59 1oxpA1 LYS 63 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1oxpA1 LYS 63 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1oxpA1 LYS 63 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1oxpA1 LYS 64 H -0.01 0.27 -0.46 -0.55 8.42 7.66 1oxpA1 LYS 64 HA -0.01 0.05 0.30 -0.75 4.32 3.91 1oxpA1 LYS 64 HB2 -0.01 0.20 0.20 -0.04 1.87 2.22 1oxpA1 LYS 64 HB3 -0.01 -0.09 0.19 -0.04 1.79 1.84 1oxpA1 LYS 64 HG2 -0.01 0.14 -0.18 -0.04 1.46 1.37 1oxpA1 LYS 64 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.30 1oxpA1 LYS 64 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 1oxpA1 LYS 64 HD3 -0.01 0.04 0.05 -0.04 1.68 1.72 1oxpA1 LYS 64 HE2 -0.01 0.08 -0.00 -0.04 2.99 3.02 1oxpA1 LYS 64 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1oxpA1 MET 66 H -0.02 0.26 0.05 -0.55 8.47 8.22 1oxpA1 MET 66 HA -0.01 0.07 0.32 -0.75 4.52 4.15 1oxpA1 MET 66 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1oxpA1 MET 66 HB3 -0.02 -0.05 0.14 -0.04 2.03 2.06 1oxpA1 MET 66 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 1oxpA1 MET 66 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.48 1oxpA1 MET 66 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 1oxpA1 ASP 67 H -0.01 0.02 0.17 -0.55 8.40 8.03 1oxpA1 ASP 67 HA -0.02 0.15 0.57 -0.75 4.63 4.57 1oxpA1 ASP 67 HB2 -0.02 -0.04 0.18 -0.04 2.71 2.78 1oxpA1 ASP 67 HB3 -0.02 0.10 0.14 -0.04 2.70 2.88 1oxpA1 LYS 68 H -0.03 0.12 0.13 -0.55 8.42 8.07 1oxpA1 LYS 68 HA -0.02 0.18 0.70 -0.75 4.32 4.42 1oxpA1 LYS 68 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1oxpA1 LYS 68 HB3 -0.05 0.00 0.10 -0.04 1.79 1.80 1oxpA1 LYS 68 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.41 1oxpA1 LYS 68 HG3 -0.02 0.08 -0.06 -0.04 1.46 1.42 1oxpA1 LYS 68 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 1oxpA1 LYS 68 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 1oxpA1 LYS 68 HE2 -0.02 0.11 -0.10 -0.04 2.99 2.94 1oxpA1 LYS 68 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1oxpA1 GLU 69 H -0.03 0.01 -0.05 -0.55 8.60 7.99 1oxpA1 GLU 69 HA -0.11 0.05 0.38 -0.75 4.29 3.86 1oxpA1 GLU 69 HB2 0.00 0.04 -0.06 -0.04 2.09 2.03 1oxpA1 GLU 69 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1oxpA1 GLU 69 HG2 -0.03 -0.13 0.09 -0.04 2.34 2.22 1oxpA1 GLU 69 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1oxpA1 TYR 70 H -0.05 0.07 0.15 -0.55 8.29 7.91 1oxpA1 TYR 70 HA 0.00 0.01 0.40 -0.75 4.56 4.22 1oxpA1 TYR 70 HB2 0.00 -0.07 0.11 -0.04 3.06 3.06 1oxpA1 TYR 70 HB3 0.00 0.13 -0.06 -0.04 2.98 3.02 1oxpA1 TYR 70 HD2 0.00 -0.01 0.02 -0.04 7.15 7.13 1oxpA1 TYR 70 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 1oxpA1 LEU 71 H 0.12 0.12 0.18 -0.55 8.37 8.24 1oxpA1 LEU 71 HA 0.05 0.07 0.57 -0.75 4.35 4.29 1oxpA1 LEU 71 HB2 0.04 0.03 0.14 -0.04 1.64 1.82 1oxpA1 LEU 71 HB3 0.03 0.10 -0.07 -0.04 1.64 1.66 1oxpA1 LEU 71 HG 0.01 -0.10 -0.10 -0.04 1.64 1.41 1oxpA1 LEU 71 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 1oxpA1 LEU 71 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1oxpA1 PRO 72 HA 0.01 0.11 0.39 -0.51 4.44 4.44 1oxpA1 PRO 72 HB2 0.02 -0.08 0.11 -0.04 2.28 2.28 1oxpA1 PRO 72 HB3 0.01 0.06 0.18 -0.04 2.02 2.22 1oxpA1 PRO 72 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 1oxpA1 PRO 72 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1oxpA1 PRO 72 HD2 0.03 0.05 0.06 -0.04 3.68 3.78 1oxpA1 PRO 72 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 1oxpA1 ILE 73 H -0.01 0.12 0.23 -0.55 8.25 8.03 1oxpA1 ILE 73 HA -0.03 0.29 0.58 -0.75 4.18 4.26 1oxpA1 ILE 73 HB -0.02 -0.11 0.14 -0.04 1.89 1.86 1oxpA1 ILE 73 HG12 -0.08 0.31 0.19 -0.04 1.49 1.87 1oxpA1 ILE 73 HG13 -0.05 -0.10 0.15 -0.04 1.21 1.17 1oxpA1 ILE 73 HG23 -0.06 0.05 -0.03 -0.04 0.93 0.85 1oxpA1 ILE 73 HD13 -0.04 -0.00 0.06 -0.04 0.88 0.85 1oxpA1 ALA 74 H 0.01 0.01 -0.15 -0.55 8.40 7.73 1oxpA1 ALA 74 HA 0.05 0.25 0.66 -0.75 4.34 4.54 1oxpA1 ALA 74 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1oxpA1 GLY 75 H 0.04 0.36 -0.52 -0.55 8.43 7.77 1oxpA1 GLY 75 HA2 0.04 0.14 0.20 -0.51 4.01 3.88 1oxpA1 GLY 75 HA3 0.08 0.03 0.62 -0.51 4.01 4.23 1oxpA1 LEU 76 H 0.02 0.14 0.08 -0.55 8.37 8.07 1oxpA1 LEU 76 HA 0.04 0.11 0.49 -0.75 4.35 4.23 1oxpA1 LEU 76 HB2 -0.02 0.13 0.07 -0.04 1.64 1.79 1oxpA1 LEU 76 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 1oxpA1 LEU 76 HG 0.08 -0.42 -0.10 -0.04 1.64 1.16 1oxpA1 LEU 76 HD13 0.02 0.04 0.00 -0.04 0.93 0.95 1oxpA1 LEU 76 HD23 -0.01 0.08 -0.14 -0.04 0.89 0.78 1oxpA1 ALA 77 H 0.04 0.27 0.24 -0.55 8.40 8.41 1oxpA1 ALA 77 HA 0.05 0.12 0.23 -0.75 4.34 3.98 1oxpA1 ALA 77 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 1oxpA1 ASP 78 H 0.05 0.08 -0.27 -0.55 8.40 7.70 1oxpA1 ASP 78 HA 0.04 0.10 0.49 -0.75 4.63 4.51 1oxpA1 ASP 78 HB2 0.04 -0.02 -0.01 -0.04 2.71 2.68 1oxpA1 ASP 78 HB3 0.02 0.08 -0.01 -0.04 2.70 2.75 1oxpA1 PHE 79 H 0.17 0.32 -0.14 -0.55 8.34 8.14 1oxpA1 PHE 79 HA -0.08 0.08 0.51 -0.75 4.62 4.37 1oxpA1 PHE 79 HB2 -0.11 0.23 0.16 -0.04 3.15 3.39 1oxpA1 PHE 79 HB3 -0.05 -0.01 0.15 -0.04 3.06 3.11 1oxpA1 PHE 79 HD2 -0.16 0.02 -0.11 -0.04 7.28 6.98 1oxpA1 PHE 79 HE2 -0.35 0.04 -0.07 -0.04 7.38 6.95 1oxpA1 PHE 79 HZ 0.11 -0.09 -0.19 -0.04 7.32 7.10 1oxpA1 THR 80 H 0.16 0.54 -0.22 -0.55 8.28 8.21 1oxpA1 THR 80 HA -0.03 -0.02 0.20 -0.75 4.39 3.78 1oxpA1 THR 80 HB 0.14 0.12 -0.17 -0.04 4.32 4.37 1oxpA1 THR 80 HG23 0.07 0.06 -0.05 -0.04 1.22 1.26 1oxpA1 ARG 81 H 0.05 0.52 -0.14 -0.55 8.46 8.34 1oxpA1 ARG 81 HA 0.21 0.03 0.41 -0.75 4.34 4.24 1oxpA1 ARG 81 HB2 0.08 0.08 0.10 -0.04 1.90 2.12 1oxpA1 ARG 81 HB3 0.06 0.04 0.10 -0.04 1.80 1.96 1oxpA1 ARG 81 HG2 0.19 -0.05 -0.13 -0.04 1.67 1.64 1oxpA1 ARG 81 HG3 0.11 0.02 0.00 -0.04 1.67 1.76 1oxpA1 ARG 81 HD2 0.07 0.01 -0.07 -0.04 3.22 3.20 1oxpA1 ARG 81 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1oxpA1 ALA 82 H -0.03 0.41 -0.26 -0.55 8.40 7.98 1oxpA1 ALA 82 HA -0.01 0.06 0.26 -0.75 4.34 3.90 1oxpA1 ALA 82 HB3 -0.09 0.03 0.03 -0.04 1.41 1.33 1oxpA1 SER 83 H -0.20 0.38 -0.53 -0.55 8.46 7.56 1oxpA1 SER 83 HA -0.08 0.04 0.44 -0.75 4.49 4.13 1oxpA1 SER 83 HB2 -0.23 0.20 -0.06 -0.04 3.95 3.82 1oxpA1 SER 83 HB3 -0.12 -0.09 -0.21 -0.04 3.93 3.46 1oxpA1 ALA 84 H -0.08 0.42 -0.18 -0.55 8.40 8.01 1oxpA1 ALA 84 HA -0.22 0.01 0.27 -0.75 4.34 3.64 1oxpA1 ALA 84 HB3 -0.32 0.08 0.03 -0.04 1.41 1.15 1oxpA1 GLU 85 H -0.10 0.47 -0.27 -0.55 8.60 8.16 1oxpA1 GLU 85 HA -0.95 0.05 0.15 -0.75 4.29 2.77 1oxpA1 GLU 85 HB2 -0.14 0.17 0.03 -0.04 2.09 2.12 1oxpA1 GLU 85 HB3 -0.20 0.09 -0.11 -0.04 1.99 1.74 1oxpA1 GLU 85 HG2 -0.56 -0.15 -0.20 -0.04 2.34 1.39 1oxpA1 GLU 85 HG3 -1.13 0.05 -0.12 -0.04 2.34 1.10 1oxpA1 LEU 86 H -0.14 0.35 -0.35 -0.55 8.37 7.70 1oxpA1 LEU 86 HA -0.06 -0.03 0.35 -0.75 4.35 3.85 1oxpA1 LEU 86 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 1oxpA1 LEU 86 HB3 -0.02 0.05 0.09 -0.04 1.64 1.73 1oxpA1 LEU 86 HG 0.07 -0.02 -0.12 -0.04 1.64 1.53 1oxpA1 LEU 86 HD13 0.40 -0.01 -0.04 -0.04 0.93 1.24 1oxpA1 LEU 86 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.94 1oxpA1 ALA 87 H -0.16 0.54 -0.42 -0.55 8.40 7.82 1oxpA1 ALA 87 HA -0.14 -0.06 0.42 -0.75 4.34 3.81 1oxpA1 ALA 87 HB3 -0.17 0.03 0.04 -0.04 1.41 1.27 1oxpA1 LEU 88 H -0.26 0.61 -0.01 -0.55 8.37 8.17 1oxpA1 LEU 88 HA -0.20 0.05 0.60 -0.75 4.35 4.05 1oxpA1 LEU 88 HB2 -0.31 0.18 -0.03 -0.04 1.64 1.45 1oxpA1 LEU 88 HB3 -0.19 -0.04 -0.12 -0.04 1.64 1.25 1oxpA1 LEU 88 HG -0.11 -0.09 -0.07 -0.04 1.64 1.33 1oxpA1 LEU 88 HD13 -0.18 0.00 -0.17 -0.04 0.93 0.54 1oxpA1 LEU 88 HD23 -0.19 0.02 -0.17 -0.04 0.89 0.50 1oxpA1 GLY 89 H -0.29 0.70 -0.05 -0.55 8.43 8.23 1oxpA1 GLY 89 HA2 -0.18 0.02 0.32 -0.51 4.01 3.66 1oxpA1 GLY 89 HA3 -0.15 0.06 0.55 -0.51 4.01 3.96 1oxpA1 GLU 90 H -0.17 0.14 0.09 -0.55 8.60 8.11 1oxpA1 GLU 90 HA -0.42 0.15 0.38 -0.75 4.29 3.65 1oxpA1 GLU 90 HB2 -0.00 0.07 -0.05 -0.04 2.09 2.07 1oxpA1 GLU 90 HB3 -0.09 0.03 0.05 -0.04 1.99 1.93 1oxpA1 GLU 90 HG2 -0.09 -0.00 0.04 -0.04 2.34 2.25 1oxpA1 GLU 90 HG3 -0.07 -0.08 0.07 -0.04 2.34 2.21 1oxpA1 ASN 91 H -0.06 -0.01 -0.21 -0.55 8.53 7.70 1oxpA1 ASN 91 HA 0.02 0.17 0.57 -0.75 4.76 4.77 1oxpA1 ASN 91 HB2 -0.00 0.05 -0.07 -0.04 2.88 2.81 1oxpA1 ASN 91 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 1oxpA1 ASN 91 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.91 1oxpA1 ASN 91 HD22 -0.02 0.03 -0.23 -0.04 7.74 7.47 1oxpA1 SER 92 H -0.04 0.07 -0.26 -0.55 8.46 7.68 1oxpA1 SER 92 HA -0.02 0.01 0.32 -0.75 4.49 4.05 1oxpA1 SER 92 HB2 -0.08 0.31 -0.00 -0.04 3.95 4.14 1oxpA1 SER 92 HB3 0.05 -0.12 -0.13 -0.04 3.93 3.70 1oxpA1 GLU 93 H -0.00 0.13 0.15 -0.55 8.60 8.33 1oxpA1 GLU 93 HA 0.03 0.21 0.59 -0.75 4.29 4.36 1oxpA1 GLU 93 HB2 0.00 0.07 0.10 -0.04 2.09 2.21 1oxpA1 GLU 93 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.07 1oxpA1 GLU 93 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.22 1oxpA1 GLU 93 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1oxpA1 ALA 94 H 0.01 0.10 -0.03 -0.55 8.40 7.94 1oxpA1 ALA 94 HA 0.04 0.13 0.21 -0.75 4.34 3.97 1oxpA1 ALA 94 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1oxpA1 PHE 95 H 0.16 0.06 -0.45 -0.55 8.34 7.55 1oxpA1 PHE 95 HA 0.11 0.03 0.42 -0.75 4.62 4.42 1oxpA1 PHE 95 HB2 -0.18 -0.06 -0.13 -0.04 3.15 2.74 1oxpA1 PHE 95 HB3 -0.07 0.09 -0.13 -0.04 3.06 2.91 1oxpA1 PHE 95 HD2 -0.33 0.05 -0.25 -0.04 7.28 6.71 1oxpA1 PHE 95 HE2 -0.10 0.03 -0.07 -0.04 7.38 7.20 1oxpA1 PHE 95 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.16 1oxpA1 LYS 96 H 0.14 0.44 -0.33 -0.55 8.42 8.12 1oxpA1 LYS 96 HA 0.00 -0.01 0.34 -0.75 4.32 3.90 1oxpA1 LYS 96 HB2 0.07 0.41 0.21 -0.04 1.87 2.52 1oxpA1 LYS 96 HB3 0.03 -0.07 0.06 -0.04 1.79 1.76 1oxpA1 LYS 96 HG2 0.06 0.03 0.03 -0.04 1.46 1.55 1oxpA1 LYS 96 HG3 0.04 -0.09 0.05 -0.04 1.46 1.42 1oxpA1 LYS 96 HD2 0.18 -0.11 -0.17 -0.04 1.69 1.55 1oxpA1 LYS 96 HD3 0.23 0.21 -0.05 -0.04 1.68 2.02 1oxpA1 LYS 96 HE2 0.09 -0.04 0.05 -0.04 2.99 3.05 1oxpA1 LYS 96 HE3 0.08 -0.09 0.01 -0.04 2.99 2.95 1oxpA1 SER 97 H 0.02 0.55 -0.25 -0.55 8.46 8.23 1oxpA1 SER 97 HA -0.03 0.05 0.50 -0.75 4.49 4.26 1oxpA1 SER 97 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.84 1oxpA1 SER 97 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 1oxpA1 GLY 98 H -0.02 0.38 -0.33 -0.55 8.43 7.91 1oxpA1 GLY 98 HA2 -0.17 0.02 0.31 -0.51 4.01 3.66 1oxpA1 GLY 98 HA3 -0.14 0.06 0.43 -0.51 4.01 3.85 1oxpA1 ARG 99 H 0.03 0.33 -0.18 -0.55 8.46 8.09 1oxpA1 ARG 99 HA -0.05 0.27 0.54 -0.75 4.34 4.35 1oxpA1 ARG 99 HB2 0.01 0.19 0.02 -0.04 1.90 2.08 1oxpA1 ARG 99 HB3 -0.01 -0.11 -0.44 -0.04 1.80 1.20 1oxpA1 ARG 99 HG2 -0.00 0.15 -0.31 -0.04 1.67 1.47 1oxpA1 ARG 99 HG3 -0.00 -0.04 -0.29 -0.04 1.67 1.30 1oxpA1 ARG 99 HD2 0.01 -0.04 -0.14 -0.04 3.22 3.01 1oxpA1 ARG 99 HD3 0.04 -0.10 -0.02 -0.04 3.22 3.09 1oxpA1 TYR 100 H -0.17 0.24 -0.63 -0.55 8.29 7.17 1oxpA1 TYR 100 HA -0.06 0.35 1.00 -0.75 4.56 5.10 1oxpA1 TYR 100 HB2 -0.06 -0.01 -0.11 -0.04 3.06 2.84 1oxpA1 TYR 100 HB3 -0.02 -0.05 -0.27 -0.04 2.98 2.60 1oxpA1 TYR 100 HD2 -0.05 -0.01 -0.31 -0.04 7.15 6.74 1oxpA1 TYR 100 HE2 -0.25 0.07 -0.07 -0.04 6.85 6.56 1oxpA1 VAL 101 H 0.02 0.45 0.20 -0.55 8.24 8.35 1oxpA1 VAL 101 HA -0.17 0.13 0.65 -0.75 4.13 3.98 1oxpA1 VAL 101 HB -0.13 0.09 0.09 -0.04 2.12 2.13 1oxpA1 VAL 101 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.78 1oxpA1 VAL 101 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.71 1oxpA1 THR 102 H 0.02 0.27 0.08 -0.55 8.28 8.10 1oxpA1 THR 102 HA 0.02 0.26 0.92 -0.75 4.39 4.83 1oxpA1 THR 102 HB 0.14 -0.03 -0.08 -0.04 4.32 4.31 1oxpA1 THR 102 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1oxpA1 VAL 103 H 0.10 0.79 0.33 -0.55 8.24 8.91 1oxpA1 VAL 103 HA 0.10 0.22 0.79 -0.75 4.13 4.49 1oxpA1 VAL 103 HB 0.12 0.02 -0.01 -0.04 2.12 2.21 1oxpA1 VAL 103 HG13 0.18 0.02 -0.14 -0.04 0.97 0.99 1oxpA1 VAL 103 HG23 0.04 0.00 -0.08 -0.04 0.95 0.88 1oxpA1 GLN 104 H 0.16 0.90 0.30 -0.55 8.47 9.29 1oxpA1 GLN 104 HA 0.42 0.08 0.58 -0.75 4.36 4.68 1oxpA1 GLN 104 HB2 0.29 -0.11 0.15 -0.04 2.15 2.43 1oxpA1 GLN 104 HB3 0.12 0.08 0.09 -0.04 2.02 2.27 1oxpA1 GLN 104 HG2 -0.01 0.06 -0.25 -0.04 2.40 2.17 1oxpA1 GLN 104 HG3 -0.13 -0.00 0.12 -0.04 2.39 2.33 1oxpA1 GLN 104 HE21 -0.23 0.02 -0.23 -0.04 6.97 6.49 1oxpA1 GLN 104 HE22 -0.21 0.10 -0.11 -0.04 7.69 7.44 1oxpA1 GLY 105 H 0.21 0.30 -0.05 -0.55 8.43 8.35 1oxpA1 GLY 105 HA2 0.16 0.30 0.62 -0.51 4.01 4.59 1oxpA1 GLY 105 HA3 0.15 -0.01 -0.02 -0.51 4.01 3.62 1oxpA1 ILE 106 H 0.01 0.21 -0.09 -0.55 8.25 7.83 1oxpA1 ILE 106 HA -0.08 0.19 0.53 -0.75 4.18 4.08 1oxpA1 ILE 106 HB -0.14 -0.01 0.15 -0.04 1.89 1.84 1oxpA1 ILE 106 HG12 -0.40 0.07 -0.06 -0.04 1.49 1.06 1oxpA1 ILE 106 HG13 -0.45 -0.08 -0.12 -0.04 1.21 0.52 1oxpA1 ILE 106 HG23 -0.13 0.02 0.01 -0.04 0.93 0.78 1oxpA1 ILE 106 HD13 -1.11 0.04 -0.02 -0.04 0.88 -0.25 1oxpA1 SER 107 H 0.03 0.64 -0.01 -0.55 8.46 8.57 1oxpA1 SER 107 HA 0.07 0.15 -0.30 -0.75 4.49 3.66 1oxpA1 SER 107 HB2 0.01 0.12 -0.41 -0.04 3.95 3.62 1oxpA1 SER 107 HB3 0.02 -0.04 0.20 -0.04 3.93 4.07 1oxpA1 GLY 108 H 0.01 0.05 0.17 -0.55 8.43 8.11 1oxpA1 GLY 108 HA2 0.06 0.15 0.16 -0.51 4.01 3.87 1oxpA1 GLY 108 HA3 -0.03 0.01 0.22 -0.51 4.01 3.70 1oxpA1 THR 109 H 0.07 0.06 -0.10 -0.55 8.28 7.75 1oxpA1 THR 109 HA 0.22 0.05 0.26 -0.75 4.39 4.16 1oxpA1 THR 109 HB 0.09 0.10 0.04 -0.04 4.32 4.51 1oxpA1 THR 109 HG23 0.08 0.03 -0.12 -0.04 1.22 1.17 1oxpA1 GLY 110 H 0.04 0.52 -0.35 -0.55 8.43 8.10 1oxpA1 GLY 110 HA2 0.03 0.12 0.38 -0.51 4.01 4.02 1oxpA1 GLY 110 HA3 0.02 -0.08 0.21 -0.51 4.01 3.65 1oxpA1 SER 111 H 0.10 0.70 -0.33 -0.55 8.46 8.39 1oxpA1 SER 111 HA 0.12 0.05 0.30 -0.75 4.49 4.21 1oxpA1 SER 111 HB2 0.18 0.01 0.09 -0.04 3.95 4.18 1oxpA1 SER 111 HB3 0.30 0.16 -0.13 -0.04 3.93 4.22 1oxpA1 LEU 112 H 0.13 0.58 -0.21 -0.55 8.37 8.32 1oxpA1 LEU 112 HA 0.26 -0.01 0.33 -0.75 4.35 4.17 1oxpA1 LEU 112 HB2 0.15 0.27 0.13 -0.04 1.64 2.16 1oxpA1 LEU 112 HB3 0.05 0.15 0.07 -0.04 1.64 1.87 1oxpA1 LEU 112 HG 0.05 0.05 -0.07 -0.04 1.64 1.62 1oxpA1 LEU 112 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 1oxpA1 LEU 112 HD23 0.39 -0.05 -0.13 -0.04 0.89 1.06 1oxpA1 ARG 113 H -0.01 0.38 -0.29 -0.55 8.46 7.98 1oxpA1 ARG 113 HA -0.15 0.07 0.51 -0.75 4.34 4.02 1oxpA1 ARG 113 HB2 -0.07 -0.05 0.04 -0.04 1.90 1.78 1oxpA1 ARG 113 HB3 -0.02 0.03 0.11 -0.04 1.80 1.88 1oxpA1 ARG 113 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1oxpA1 ARG 113 HG3 -0.02 0.03 -0.12 -0.04 1.67 1.52 1oxpA1 ARG 113 HD2 -0.11 -0.04 0.04 -0.04 3.22 3.08 1oxpA1 ARG 113 HD3 -0.09 -0.05 0.03 -0.04 3.22 3.08 1oxpA1 VAL 114 H -0.06 0.57 -0.02 -0.55 8.24 8.18 1oxpA1 VAL 114 HA -0.03 0.10 0.33 -0.75 4.13 3.77 1oxpA1 VAL 114 HB -0.12 0.01 0.12 -0.04 2.12 2.09 1oxpA1 VAL 114 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.71 1oxpA1 VAL 114 HG23 0.10 0.04 -0.02 -0.04 0.95 1.03 1oxpA1 GLY 115 H -0.41 0.47 -0.42 -0.55 8.43 7.52 1oxpA1 GLY 115 HA2 -0.99 -0.01 0.37 -0.51 4.01 2.87 1oxpA1 GLY 115 HA3 -0.60 0.06 0.18 -0.51 4.01 3.14 1oxpA1 ALA 116 H -0.06 0.50 -0.08 -0.55 8.40 8.21 1oxpA1 ALA 116 HA 0.25 -0.01 0.41 -0.75 4.34 4.23 1oxpA1 ALA 116 HB3 -0.29 0.01 0.07 -0.04 1.41 1.17 1oxpA1 ASN 117 H 0.01 0.52 -0.31 -0.55 8.53 8.21 1oxpA1 ASN 117 HA 0.03 0.15 0.55 -0.75 4.76 4.73 1oxpA1 ASN 117 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 1oxpA1 ASN 117 HB3 0.02 -0.01 0.04 -0.04 2.79 2.81 1oxpA1 ASN 117 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.91 1oxpA1 ASN 117 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1oxpA1 PHE 118 H 0.19 0.39 -0.25 -0.55 8.34 8.12 1oxpA1 PHE 118 HA 0.18 0.03 0.42 -0.75 4.62 4.49 1oxpA1 PHE 118 HB2 0.05 0.13 0.12 -0.04 3.15 3.40 1oxpA1 PHE 118 HB3 0.05 0.09 0.22 -0.04 3.06 3.38 1oxpA1 PHE 118 HD2 0.33 0.05 -0.09 -0.04 7.28 7.53 1oxpA1 PHE 118 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.26 1oxpA1 PHE 118 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.16 1oxpA1 LEU 119 H 0.24 0.57 -0.10 -0.55 8.37 8.53 1oxpA1 LEU 119 HA 0.07 -0.08 0.41 -0.75 4.35 3.99 1oxpA1 LEU 119 HB2 0.22 0.13 0.06 -0.04 1.64 2.01 1oxpA1 LEU 119 HB3 0.15 0.02 -0.03 -0.04 1.64 1.74 1oxpA1 LEU 119 HG 0.36 0.15 0.04 -0.04 1.64 2.15 1oxpA1 LEU 119 HD13 0.37 -0.03 -0.13 -0.04 0.93 1.10 1oxpA1 LEU 119 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 1oxpA1 GLN 120 H 0.06 0.34 -0.39 -0.55 8.47 7.94 1oxpA1 GLN 120 HA 0.04 0.01 0.30 -0.75 4.36 3.96 1oxpA1 GLN 120 HB2 0.05 0.09 0.06 -0.04 2.15 2.30 1oxpA1 GLN 120 HB3 -0.02 0.07 0.09 -0.04 2.02 2.13 1oxpA1 GLN 120 HG2 0.02 -0.09 -0.05 -0.04 2.40 2.23 1oxpA1 GLN 120 HG3 0.01 0.55 0.11 -0.04 2.39 3.02 1oxpA1 GLN 120 HE21 -0.06 -0.09 -0.05 -0.04 6.97 6.74 1oxpA1 GLN 120 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1oxpA1 ARG 121 H -0.16 0.21 -0.43 -0.55 8.46 7.52 1oxpA1 ARG 121 HA -0.32 0.08 0.65 -0.75 4.34 4.00 1oxpA1 ARG 121 HB2 -0.29 0.07 0.10 -0.04 1.90 1.74 1oxpA1 ARG 121 HB3 -0.78 -0.03 0.12 -0.04 1.80 1.07 1oxpA1 ARG 121 HG2 -1.18 -0.03 -0.17 -0.04 1.67 0.25 1oxpA1 ARG 121 HG3 -0.40 -0.01 0.04 -0.04 1.67 1.26 1oxpA1 ARG 121 HD2 -0.45 -0.01 -0.03 -0.04 3.22 2.69 1oxpA1 ARG 121 HD3 -0.33 -0.07 -0.04 -0.04 3.22 2.74 1oxpA1 PHE 122 H -0.43 0.91 0.19 -0.55 8.34 8.46 1oxpA1 PHE 122 HA -0.15 0.24 1.04 -0.75 4.62 5.00 1oxpA1 PHE 122 HB2 -0.54 -0.02 -0.01 -0.04 3.15 2.54 1oxpA1 PHE 122 HB3 -0.14 -0.08 0.12 -0.04 3.06 2.91 1oxpA1 PHE 122 HD2 -0.66 0.04 0.01 -0.04 7.28 6.62 1oxpA1 PHE 122 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.38 1oxpA1 PHE 122 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.30 1oxpA1 PHE 123 H 0.08 0.66 0.09 -0.55 8.34 8.62 1oxpA1 PHE 123 HA -0.01 -0.04 0.55 -0.75 4.62 4.37 1oxpA1 PHE 123 HB2 0.08 -0.15 0.14 -0.04 3.15 3.18 1oxpA1 PHE 123 HB3 0.03 0.20 0.22 -0.04 3.06 3.47 1oxpA1 PHE 123 HD2 0.17 0.09 0.01 -0.04 7.28 7.52 1oxpA1 PHE 123 HE2 0.23 0.02 -0.06 -0.04 7.38 7.53 1oxpA1 PHE 123 HZ 0.20 0.15 -0.11 -0.04 7.32 7.52 1oxpA1 LYS 124 H -0.60 0.28 0.20 -0.55 8.42 7.74 1oxpA1 LYS 124 HA -0.35 0.16 0.24 -0.75 4.32 3.62 1oxpA1 LYS 124 HB2 -0.35 -0.02 0.12 -0.04 1.87 1.58 1oxpA1 LYS 124 HB3 -0.36 0.07 0.06 -0.04 1.79 1.52 1oxpA1 LYS 124 HG2 -1.58 -0.03 0.01 -0.04 1.46 -0.18 1oxpA1 LYS 124 HG3 -0.67 -0.01 -0.12 -0.04 1.46 0.62 1oxpA1 LYS 124 HD2 -0.16 -0.03 0.01 -0.04 1.69 1.47 1oxpA1 LYS 124 HD3 -0.19 0.04 0.04 -0.04 1.68 1.52 1oxpA1 LYS 124 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1oxpA1 LYS 124 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 1oxpA1 PHE 125 H -1.42 0.01 -0.33 -0.55 8.34 6.05 1oxpA1 PHE 125 HA -0.20 0.12 0.76 -0.75 4.62 4.54 1oxpA1 PHE 125 HB2 -0.66 0.17 0.06 -0.04 3.15 2.67 1oxpA1 PHE 125 HB3 -0.19 0.02 0.13 -0.04 3.06 2.99 1oxpA1 PHE 125 HD2 -0.63 0.05 -0.02 -0.04 7.28 6.65 1oxpA1 PHE 125 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.26 1oxpA1 PHE 125 HZ -0.04 -0.03 0.01 -0.04 7.32 7.21 1oxpA1 SER 126 H -0.10 0.47 0.04 -0.55 8.46 8.33 1oxpA1 SER 126 HA 0.09 0.04 0.48 -0.75 4.49 4.35 1oxpA1 SER 126 HB2 0.19 0.28 0.01 -0.04 3.95 4.39 1oxpA1 SER 126 HB3 0.47 0.09 -0.02 -0.04 3.93 4.42 1oxpA1 ARG 129 H 0.11 0.12 0.15 -0.55 8.46 8.29 1oxpA1 ARG 129 HA 0.13 0.35 0.90 -0.75 4.34 4.97 1oxpA1 ARG 129 HB2 0.06 -0.06 0.04 -0.04 1.90 1.90 1oxpA1 ARG 129 HB3 0.06 -0.05 0.30 -0.04 1.80 2.07 1oxpA1 ARG 129 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.57 1oxpA1 ARG 129 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 1oxpA1 ARG 129 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1oxpA1 ARG 129 HD3 0.03 0.12 0.07 -0.04 3.22 3.40 1oxpA1 ASP 130 H 0.17 0.08 -0.03 -0.55 8.40 8.08 1oxpA1 ASP 130 HA 0.04 0.21 0.89 -0.75 4.63 5.03 1oxpA1 ASP 130 HB2 0.27 0.01 0.11 -0.04 2.71 3.05 1oxpA1 ASP 130 HB3 0.13 0.02 -0.16 -0.04 2.70 2.64 1oxpA1 VAL 133 H -0.06 0.59 0.20 -0.55 8.24 8.43 1oxpA1 VAL 133 HA 0.01 0.26 0.86 -0.75 4.13 4.51 1oxpA1 VAL 133 HB -0.43 -0.02 0.03 -0.04 2.12 1.66 1oxpA1 VAL 133 HG13 -0.62 -0.02 -0.26 -0.04 0.97 0.04 1oxpA1 VAL 133 HG23 -0.21 0.03 -0.16 -0.04 0.95 0.57 1oxpA1 TYR 134 H 0.26 0.63 0.23 -0.55 8.29 8.86 1oxpA1 TYR 134 HA 0.02 0.05 0.38 -0.75 4.56 4.25 1oxpA1 TYR 134 HB2 0.07 0.11 0.17 -0.04 3.06 3.37 1oxpA1 TYR 134 HB3 0.25 -0.03 -0.22 -0.04 2.98 2.94 1oxpA1 TYR 134 HD2 0.08 0.08 -0.27 -0.04 7.15 7.00 1oxpA1 TYR 134 HE2 0.05 0.03 -0.10 -0.04 6.85 6.80 1oxpA1 LEU 135 H -0.03 0.67 0.33 -0.55 8.37 8.79 1oxpA1 LEU 135 HA -0.04 0.14 0.79 -0.75 4.35 4.48 1oxpA1 LEU 135 HB2 -0.08 0.08 0.18 -0.04 1.64 1.78 1oxpA1 LEU 135 HB3 -0.04 -0.04 0.08 -0.04 1.64 1.60 1oxpA1 LEU 135 HG -0.17 0.11 -0.17 -0.04 1.64 1.37 1oxpA1 LEU 135 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.81 1oxpA1 LEU 135 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.56 1oxpA1 PRO 136 HA -1.39 0.19 0.37 -0.51 4.44 3.10 1oxpA1 PRO 136 HB2 -0.50 0.07 -0.12 -0.04 2.28 1.70 1oxpA1 PRO 136 HB3 -0.72 0.01 0.07 -0.04 2.02 1.33 1oxpA1 PRO 136 HG2 -0.03 -0.04 -0.06 -0.04 2.03 1.86 1oxpA1 PRO 136 HG3 -0.12 -0.06 0.07 -0.04 2.03 1.87 1oxpA1 PRO 136 HD2 -0.03 -0.00 0.25 -0.04 3.68 3.86 1oxpA1 PRO 136 HD3 -0.04 0.49 0.26 -0.04 3.65 4.32 1oxpA1 LYS 137 H -0.11 0.16 0.15 -0.55 8.42 8.07 1oxpA1 LYS 137 HA -0.02 0.09 0.77 -0.75 4.32 4.41 1oxpA1 LYS 137 HB2 0.04 -0.19 0.30 -0.04 1.87 1.97 1oxpA1 LYS 137 HB3 0.04 0.02 0.08 -0.04 1.79 1.90 1oxpA1 LYS 137 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.36 1oxpA1 LYS 137 HG3 -0.09 0.18 -0.25 -0.04 1.46 1.27 1oxpA1 LYS 137 HD2 0.01 0.01 -0.26 -0.04 1.69 1.41 1oxpA1 LYS 137 HD3 0.03 -0.09 -0.19 -0.04 1.68 1.39 1oxpA1 LYS 137 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1oxpA1 LYS 137 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 1oxpA1 PRO 138 HA 0.02 0.14 0.39 -0.51 4.44 4.47 1oxpA1 PRO 138 HB2 -0.04 0.09 0.04 -0.04 2.28 2.33 1oxpA1 PRO 138 HB3 0.07 0.06 0.07 -0.04 2.02 2.17 1oxpA1 PRO 138 HG2 -0.11 -0.04 -0.10 -0.04 2.03 1.73 1oxpA1 PRO 138 HG3 -0.28 0.05 -0.00 -0.04 2.03 1.77 1oxpA1 PRO 138 HD2 0.17 -0.02 0.29 -0.04 3.68 4.08 1oxpA1 PRO 138 HD3 0.18 0.13 0.24 -0.04 3.65 4.16 1oxpA1 SER 139 H 0.02 0.16 0.12 -0.55 8.46 8.22 1oxpA1 SER 139 HA 0.08 0.20 0.79 -0.75 4.49 4.81 1oxpA1 SER 139 HB2 0.09 0.27 -0.04 -0.04 3.95 4.22 1oxpA1 SER 139 HB3 0.20 0.01 -0.01 -0.04 3.93 4.08 1oxpA1 TRP 140 H 0.48 0.16 0.19 -0.55 7.97 8.25 1oxpA1 TRP 140 HA -0.13 0.04 0.41 -0.75 4.62 4.18 1oxpA1 TRP 140 HB2 -0.06 0.08 0.11 -0.04 3.23 3.32 1oxpA1 TRP 140 HB3 -0.51 -0.01 0.16 -0.04 3.23 2.83 1oxpA1 TRP 140 HD1 -0.11 0.06 0.04 -0.04 7.22 7.16 1oxpA1 TRP 140 HE1 -0.03 0.02 0.00 -0.04 10.20 10.14 1oxpA1 TRP 140 HE3 -1.39 0.06 -0.04 -0.04 7.59 6.19 1oxpA1 TRP 140 HZ2 -0.04 0.03 -0.02 -0.04 7.44 7.37 1oxpA1 TRP 140 HZ3 -0.15 0.09 -0.12 -0.04 7.13 6.90 1oxpA1 TRP 140 HH2 -0.07 0.01 -0.06 -0.04 7.19 7.04 1oxpA1 GLY 141 H -0.17 0.15 0.17 -0.55 8.43 8.03 1oxpA1 GLY 141 HA2 -0.19 0.16 0.28 -0.51 4.01 3.76 1oxpA1 GLY 141 HA3 -0.32 0.03 0.32 -0.51 4.01 3.54 1oxpA1 ASN 142 H -1.66 0.03 -0.19 -0.55 8.53 6.17 1oxpA1 ASN 142 HA -0.50 0.13 0.49 -0.75 4.76 4.13 1oxpA1 ASN 142 HB2 -1.47 -0.10 0.07 -0.04 2.88 1.34 1oxpA1 ASN 142 HB3 -2.46 0.01 -0.02 -0.04 2.79 0.29 1oxpA1 ASN 142 HD21 -0.11 0.08 -0.01 -0.04 7.03 6.94 1oxpA1 ASN 142 HD22 -0.12 -0.07 -0.02 -0.04 7.74 7.50 1oxpA1 HIS 143 H -0.55 0.38 -0.28 -0.55 8.41 7.41 1oxpA1 HIS 143 HA 0.05 -0.01 0.22 -0.75 4.63 4.13 1oxpA1 HIS 143 HB2 0.08 0.07 0.07 -0.04 3.26 3.44 1oxpA1 HIS 143 HB3 0.24 0.06 -0.02 -0.04 3.20 3.44 1oxpA1 HIS 143 HD2 0.28 0.02 -0.06 -0.04 6.97 7.16 1oxpA1 HIS 143 HE1 -0.17 -0.05 0.07 -0.04 7.75 7.56 1oxpA1 THR 144 H -0.03 0.17 -0.22 -0.55 8.28 7.65 1oxpA1 THR 144 HA 0.07 0.07 0.30 -0.75 4.39 4.08 1oxpA1 THR 144 HB -0.05 0.10 0.14 -0.04 4.32 4.46 1oxpA1 THR 144 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.10 1oxpA1 PRO 145 HA -0.03 0.05 0.46 -0.51 4.44 4.41 1oxpA1 PRO 145 HB2 -0.10 0.04 -0.01 -0.04 2.28 2.16 1oxpA1 PRO 145 HB3 -0.07 0.05 0.09 -0.04 2.02 2.05 1oxpA1 PRO 145 HG2 -0.20 -0.06 0.08 -0.04 2.03 1.81 1oxpA1 PRO 145 HG3 -0.12 0.02 0.05 -0.04 2.03 1.95 1oxpA1 PRO 145 HD2 -0.17 0.04 -0.21 -0.04 3.68 3.30 1oxpA1 PRO 145 HD3 -0.09 0.11 0.17 -0.04 3.65 3.79 1oxpA1 ILE 146 H -0.11 0.61 -0.16 -0.55 8.25 8.04 1oxpA1 ILE 146 HA -0.12 -0.01 0.27 -0.75 4.18 3.56 1oxpA1 ILE 146 HB -0.37 0.07 0.04 -0.04 1.89 1.59 1oxpA1 ILE 146 HG12 -0.12 -0.05 -0.02 -0.04 1.49 1.26 1oxpA1 ILE 146 HG13 -0.19 0.38 0.02 -0.04 1.21 1.38 1oxpA1 ILE 146 HG23 -0.37 -0.02 -0.32 -0.04 0.93 0.18 1oxpA1 ILE 146 HD13 0.04 -0.05 -0.12 -0.04 0.88 0.70 1oxpA1 PHE 147 H 0.02 0.45 -0.13 -0.55 8.34 8.13 1oxpA1 PHE 147 HA 0.00 0.03 0.40 -0.75 4.62 4.29 1oxpA1 PHE 147 HB2 -0.02 0.14 0.06 -0.04 3.15 3.29 1oxpA1 PHE 147 HB3 -0.01 0.04 -0.05 -0.04 3.06 2.99 1oxpA1 PHE 147 HD2 -0.00 0.14 -0.00 -0.04 7.28 7.38 1oxpA1 PHE 147 HE2 -0.13 -0.06 -0.08 -0.04 7.38 7.07 1oxpA1 PHE 147 HZ -0.85 -0.06 -0.11 -0.04 7.32 6.25 1oxpA1 ARG 148 H 0.07 0.26 -0.11 -0.55 8.46 8.14 1oxpA1 ARG 148 HA 0.05 0.27 0.50 -0.75 4.34 4.41 1oxpA1 ARG 148 HB2 0.03 0.08 0.06 -0.04 1.90 2.02 1oxpA1 ARG 148 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 1oxpA1 ARG 148 HG2 0.02 0.07 0.04 -0.04 1.67 1.75 1oxpA1 ARG 148 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1oxpA1 ARG 148 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 1oxpA1 ARG 148 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.16 1oxpA1 ASP 149 H -0.01 0.60 0.01 -0.55 8.40 8.46 1oxpA1 ASP 149 HA -0.00 0.03 0.39 -0.75 4.63 4.30 1oxpA1 ASP 149 HB2 -0.03 0.12 0.13 -0.04 2.71 2.88 1oxpA1 ASP 149 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 1oxpA1 ALA 150 H -0.00 0.23 -0.45 -0.55 8.40 7.63 1oxpA1 ALA 150 HA -0.00 0.01 0.43 -0.75 4.34 4.02 1oxpA1 ALA 150 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 1oxpA1 GLY 151 H 0.04 0.20 -0.31 -0.55 8.43 7.81 1oxpA1 GLY 151 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 1oxpA1 GLY 151 HA3 0.02 0.06 0.72 -0.51 4.01 4.30 1oxpA1 LEU 152 H 0.10 0.27 0.18 -0.55 8.37 8.38 1oxpA1 LEU 152 HA 0.07 0.11 0.75 -0.75 4.35 4.52 1oxpA1 LEU 152 HB2 0.14 -0.06 0.03 -0.04 1.64 1.71 1oxpA1 LEU 152 HB3 0.10 0.08 0.05 -0.04 1.64 1.83 1oxpA1 LEU 152 HG 0.12 -0.05 -0.13 -0.04 1.64 1.53 1oxpA1 LEU 152 HD13 0.27 -0.02 -0.04 -0.04 0.93 1.11 1oxpA1 LEU 152 HD23 0.13 -0.00 -0.14 -0.04 0.89 0.84 1oxpA1 GLN 154 H 0.04 1.11 0.48 -0.55 8.47 9.55 1oxpA1 GLN 154 HA 0.01 0.10 0.68 -0.75 4.36 4.39 1oxpA1 GLN 154 HB2 0.02 0.02 -0.02 -0.04 2.15 2.12 1oxpA1 GLN 154 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.92 1oxpA1 GLN 154 HG2 0.01 0.07 -0.02 -0.04 2.40 2.43 1oxpA1 GLN 154 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.33 1oxpA1 GLN 154 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1oxpA1 GLN 154 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 1oxpA1 LEU 155 H -0.04 0.15 0.19 -0.55 8.37 8.12 1oxpA1 LEU 155 HA -0.12 0.36 1.11 -0.75 4.35 4.95 1oxpA1 LEU 155 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 1oxpA1 LEU 155 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 1oxpA1 LEU 155 HG 0.00 0.08 -0.47 -0.04 1.64 1.20 1oxpA1 LEU 155 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1oxpA1 LEU 155 HD23 -0.05 0.04 0.01 -0.04 0.89 0.85 1oxpA1 GLN 156 H -0.25 0.60 0.36 -0.55 8.47 8.63 1oxpA1 GLN 156 HA -0.26 0.13 0.64 -0.75 4.36 4.11 1oxpA1 GLN 156 HB2 -1.86 -0.03 -0.18 -0.04 2.15 0.03 1oxpA1 GLN 156 HB3 -0.91 -0.01 0.10 -0.04 2.02 1.16 1oxpA1 GLN 156 HG2 -0.35 -0.07 -0.62 -0.04 2.40 1.31 1oxpA1 GLN 156 HG3 -0.63 0.02 -0.17 -0.04 2.39 1.57 1oxpA1 GLN 156 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.86 1oxpA1 GLN 156 HE22 -0.06 -0.05 -0.09 -0.04 7.69 7.45 1oxpA1 ALA 157 H -0.14 0.24 0.16 -0.55 8.40 8.11 1oxpA1 ALA 157 HA -0.01 0.26 0.98 -0.75 4.34 4.82 1oxpA1 ALA 157 HB3 -0.03 -0.00 -0.10 -0.04 1.41 1.23 1oxpA1 TYR 158 H -0.09 0.57 0.12 -0.55 8.29 8.33 1oxpA1 TYR 158 HA 0.10 0.11 0.71 -0.75 4.56 4.73 1oxpA1 TYR 158 HB2 0.07 0.02 0.02 -0.04 3.06 3.13 1oxpA1 TYR 158 HB3 0.16 0.04 -0.24 -0.04 2.98 2.90 1oxpA1 TYR 158 HD2 0.13 0.08 -0.38 -0.04 7.15 6.93 1oxpA1 TYR 158 HE2 0.11 0.10 -0.11 -0.04 6.85 6.91 1oxpA1 ARG 159 H 0.16 0.17 0.10 -0.55 8.46 8.33 1oxpA1 ARG 159 HA 0.07 0.06 0.40 -0.75 4.34 4.12 1oxpA1 ARG 159 HB2 0.06 0.03 -0.09 -0.04 1.90 1.86 1oxpA1 ARG 159 HB3 0.05 0.01 -0.19 -0.04 1.80 1.63 1oxpA1 ARG 159 HG2 0.04 0.03 0.03 -0.04 1.67 1.73 1oxpA1 ARG 159 HG3 0.05 0.03 0.02 -0.04 1.67 1.73 1oxpA1 ARG 159 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 1oxpA1 ARG 159 HD3 0.02 0.03 0.00 -0.04 3.22 3.24 1oxpA1 TYR 160 H 0.13 0.31 0.33 -0.55 8.29 8.52 1oxpA1 TYR 160 HA 0.05 0.15 0.96 -0.75 4.56 4.97 1oxpA1 TYR 160 HB2 -0.18 -0.10 -0.05 -0.04 3.06 2.69 1oxpA1 TYR 160 HB3 -0.08 0.20 -0.01 -0.04 2.98 3.04 1oxpA1 TYR 160 HD2 -0.10 0.05 -0.09 -0.04 7.15 6.97 1oxpA1 TYR 160 HE2 -0.39 0.01 -0.04 -0.04 6.85 6.39 1oxpA1 TYR 161 H 0.27 0.63 0.38 -0.55 8.29 9.02 1oxpA1 TYR 161 HA -0.14 0.09 0.57 -0.75 4.56 4.33 1oxpA1 TYR 161 HB2 0.10 -0.04 0.07 -0.04 3.06 3.15 1oxpA1 TYR 161 HB3 0.10 0.08 0.13 -0.04 2.98 3.24 1oxpA1 TYR 161 HD2 0.10 -0.03 -0.19 -0.04 7.15 6.99 1oxpA1 TYR 161 HE2 0.14 0.10 -0.17 -0.04 6.85 6.88 1oxpA1 ASP 162 H -0.54 0.45 0.14 -0.55 8.40 7.90 1oxpA1 ASP 162 HA -0.15 0.16 0.78 -0.75 4.63 4.67 1oxpA1 ASP 162 HB2 -0.11 0.04 -0.06 -0.04 2.71 2.54 1oxpA1 ASP 162 HB3 -0.18 0.20 0.03 -0.04 2.70 2.70 1oxpA1 PRO 163 HA -0.35 0.13 0.51 -0.51 4.44 4.21 1oxpA1 PRO 163 HB2 -0.02 0.11 0.00 -0.04 2.28 2.33 1oxpA1 PRO 163 HB3 0.12 0.04 0.05 -0.04 2.02 2.19 1oxpA1 PRO 163 HG2 -0.05 0.05 0.00 -0.04 2.03 1.99 1oxpA1 PRO 163 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 1oxpA1 PRO 163 HD2 -0.08 0.08 0.25 -0.04 3.68 3.88 1oxpA1 PRO 163 HD3 -0.01 0.23 0.02 -0.04 3.65 3.85 1oxpA1 LYS 164 H -0.14 0.06 -0.13 -0.55 8.42 7.66 1oxpA1 LYS 164 HA -0.09 0.17 0.50 -0.75 4.32 4.14 1oxpA1 LYS 164 HB2 -0.09 -0.09 0.11 -0.04 1.87 1.75 1oxpA1 LYS 164 HB3 -0.07 0.07 -0.03 -0.04 1.79 1.71 1oxpA1 LYS 164 HG2 -0.05 0.05 0.04 -0.04 1.46 1.46 1oxpA1 LYS 164 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.38 1oxpA1 LYS 164 HD2 -0.05 0.00 0.02 -0.04 1.69 1.62 1oxpA1 LYS 164 HD3 -0.04 0.04 0.02 -0.04 1.68 1.66 1oxpA1 LYS 164 HE2 -0.05 -0.04 0.05 -0.04 2.99 2.91 1oxpA1 LYS 164 HE3 -0.06 -0.05 0.05 -0.04 2.99 2.89 1oxpA1 THR 165 H -0.16 -0.00 -0.18 -0.55 8.28 7.40 1oxpA1 THR 165 HA -0.10 0.23 0.68 -0.75 4.39 4.45 1oxpA1 THR 165 HB -0.07 0.04 0.03 -0.04 4.32 4.28 1oxpA1 THR 165 HG23 -0.08 -0.01 -0.07 -0.04 1.22 1.02 1oxpA1 CYS 166 H -0.29 0.09 -0.23 -0.55 8.50 7.52 1oxpA1 CYS 166 HA -0.37 -0.01 0.33 -0.75 4.58 3.78 1oxpA1 CYS 166 HB2 -0.09 0.11 -0.26 -0.04 2.97 2.68 1oxpA1 CYS 166 HB3 0.04 -0.06 0.22 -0.04 2.97 3.13 1oxpA1 SER 167 H -0.37 0.39 0.11 -0.55 8.46 8.04 1oxpA1 SER 167 HA 0.05 0.09 0.48 -0.75 4.49 4.37 1oxpA1 SER 167 HB2 -0.04 -0.16 0.12 -0.04 3.95 3.83 1oxpA1 SER 167 HB3 -0.02 0.25 -0.24 -0.04 3.93 3.88 1oxpA1 LEU 168 H -0.08 0.14 0.07 -0.55 8.37 7.95 1oxpA1 LEU 168 HA -0.36 0.16 0.30 -0.75 4.35 3.70 1oxpA1 LEU 168 HB2 -0.13 0.03 0.05 -0.04 1.64 1.54 1oxpA1 LEU 168 HB3 -0.08 -0.08 0.02 -0.04 1.64 1.46 1oxpA1 LEU 168 HG -0.25 0.10 -0.13 -0.04 1.64 1.31 1oxpA1 LEU 168 HD13 -0.29 0.03 -0.34 -0.04 0.93 0.29 1oxpA1 LEU 168 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1oxpA1 ASP 169 H -0.19 1.04 0.22 -0.55 8.40 8.92 1oxpA1 ASP 169 HA -0.05 0.05 0.58 -0.75 4.63 4.46 1oxpA1 ASP 169 HB2 -0.07 0.06 -0.20 -0.04 2.71 2.46 1oxpA1 ASP 169 HB3 -0.05 0.11 -0.09 -0.04 2.70 2.62 1oxpA1 PHE 170 H 0.09 0.41 -0.17 -0.55 8.34 8.12 1oxpA1 PHE 170 HA -0.09 0.09 0.49 -0.75 4.62 4.35 1oxpA1 PHE 170 HB2 -0.11 0.03 0.03 -0.04 3.15 3.06 1oxpA1 PHE 170 HB3 -0.07 0.04 0.06 -0.04 3.06 3.05 1oxpA1 PHE 170 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.09 1oxpA1 PHE 170 HE2 -0.07 0.04 -0.03 -0.04 7.38 7.27 1oxpA1 PHE 170 HZ -0.01 0.11 0.06 -0.04 7.32 7.43 1oxpA1 THR 171 H 0.02 0.13 -0.12 -0.55 8.28 7.76 1oxpA1 THR 171 HA -0.09 0.14 0.50 -0.75 4.39 4.18 1oxpA1 THR 171 HB -0.01 0.01 0.00 -0.04 4.32 4.27 1oxpA1 THR 171 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 1oxpA1 GLY 172 H -0.05 0.06 -0.28 -0.55 8.43 7.62 1oxpA1 GLY 172 HA2 -0.03 0.13 0.49 -0.51 4.01 4.08 1oxpA1 GLY 172 HA3 -0.02 0.05 0.24 -0.51 4.01 3.78 1oxpA1 ALA 173 H -0.11 0.47 -0.15 -0.55 8.40 8.06 1oxpA1 ALA 173 HA 0.06 0.14 0.51 -0.75 4.34 4.28 1oxpA1 ALA 173 HB3 -0.13 0.02 0.09 -0.04 1.41 1.36 1oxpA1 MET 174 H -0.33 0.40 -0.15 -0.55 8.47 7.84 1oxpA1 MET 174 HA -0.25 0.04 0.39 -0.75 4.52 3.94 1oxpA1 MET 174 HB2 -0.35 0.08 0.20 -0.04 2.15 2.04 1oxpA1 MET 174 HB3 -0.22 0.01 0.02 -0.04 2.03 1.80 1oxpA1 MET 174 HG2 -1.25 -0.05 0.06 -0.04 2.63 1.34 1oxpA1 MET 174 HG3 -1.10 -0.07 0.00 -0.04 2.56 1.35 1oxpA1 MET 174 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 1oxpA1 GLU 175 H -0.10 0.19 -0.53 -0.55 8.60 7.61 1oxpA1 GLU 175 HA -0.05 0.07 0.38 -0.75 4.29 3.95 1oxpA1 GLU 175 HB2 -0.04 0.02 0.20 -0.04 2.09 2.23 1oxpA1 GLU 175 HB3 -0.01 0.01 -0.10 -0.04 1.99 1.84 1oxpA1 GLU 175 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1oxpA1 GLU 175 HG3 -0.04 0.11 0.05 -0.04 2.34 2.43 1oxpA1 ASP 176 H -0.01 0.35 -0.09 -0.55 8.40 8.10 1oxpA1 ASP 176 HA 0.03 0.08 0.52 -0.75 4.63 4.50 1oxpA1 ASP 176 HB2 0.09 0.02 0.30 -0.04 2.71 3.07 1oxpA1 ASP 176 HB3 0.15 0.04 0.13 -0.04 2.70 2.97 1oxpA1 ILE 177 H -0.07 0.73 -0.01 -0.55 8.25 8.35 1oxpA1 ILE 177 HA -0.15 0.01 0.23 -0.75 4.18 3.52 1oxpA1 ILE 177 HB -0.15 0.04 0.07 -0.04 1.89 1.82 1oxpA1 ILE 177 HG12 -0.39 -0.02 -0.08 -0.04 1.49 0.96 1oxpA1 ILE 177 HG13 -0.26 -0.07 0.02 -0.04 1.21 0.87 1oxpA1 ILE 177 HG23 -0.11 -0.00 -0.20 -0.04 0.93 0.58 1oxpA1 ILE 177 HD13 -0.32 -0.04 -0.15 -0.04 0.88 0.33 1oxpA1 SER 178 H -0.07 0.40 -0.30 -0.55 8.46 7.94 1oxpA1 SER 178 HA -0.05 0.03 0.34 -0.75 4.49 4.05 1oxpA1 SER 178 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.89 1oxpA1 SER 178 HB3 -0.06 0.18 0.19 -0.04 3.93 4.20 1oxpA1 LYS 179 H -0.04 0.37 -0.58 -0.55 8.42 7.61 1oxpA1 LYS 179 HA -0.02 0.14 0.86 -0.75 4.32 4.55 1oxpA1 LYS 179 HB2 0.00 0.08 0.11 -0.04 1.87 2.03 1oxpA1 LYS 179 HB3 0.01 -0.10 0.13 -0.04 1.79 1.78 1oxpA1 LYS 179 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1oxpA1 LYS 179 HG3 -0.01 0.06 -0.11 -0.04 1.46 1.36 1oxpA1 LYS 179 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1oxpA1 LYS 179 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 1oxpA1 LYS 179 HE2 0.02 -0.11 -0.03 -0.04 2.99 2.83 1oxpA1 LYS 179 HE3 0.01 0.04 -0.10 -0.04 2.99 2.89 1oxpA1 ILE 180 H -0.11 0.46 -0.11 -0.55 8.25 7.94 1oxpA1 ILE 180 HA -0.21 -0.03 0.41 -0.75 4.18 3.60 1oxpA1 ILE 180 HB -0.24 0.07 0.01 -0.04 1.89 1.68 1oxpA1 ILE 180 HG12 -1.59 -0.09 -0.10 -0.04 1.49 -0.33 1oxpA1 ILE 180 HG13 -0.31 0.07 -0.10 -0.04 1.21 0.82 1oxpA1 ILE 180 HG23 -0.43 0.02 -0.22 -0.04 0.93 0.25 1oxpA1 ILE 180 HD13 -0.25 -0.04 -0.15 -0.04 0.88 0.40 1oxpA1 PRO 181 HA 0.00 0.01 0.44 -0.51 4.44 4.37 1oxpA1 PRO 181 HB2 0.06 0.04 0.06 -0.04 2.28 2.40 1oxpA1 PRO 181 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 1oxpA1 PRO 181 HG2 0.11 -0.04 0.09 -0.04 2.03 2.15 1oxpA1 PRO 181 HG3 0.06 0.07 0.12 -0.04 2.03 2.24 1oxpA1 PRO 181 HD2 -0.04 0.02 0.16 -0.04 3.68 3.77 1oxpA1 PRO 181 HD3 -0.02 0.12 0.27 -0.04 3.65 3.98 1oxpA1 GLU 182 H 0.00 0.02 0.17 -0.55 8.60 8.25 1oxpA1 GLU 182 HA 0.00 0.36 0.45 -0.75 4.29 4.34 1oxpA1 GLU 182 HB2 0.01 -0.16 0.17 -0.04 2.09 2.06 1oxpA1 GLU 182 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1oxpA1 GLU 182 HG2 -0.01 0.17 0.15 -0.04 2.34 2.61 1oxpA1 GLU 182 HG3 -0.01 -0.11 0.11 -0.04 2.34 2.29 1oxpA1 LYS 183 H 0.04 0.94 0.35 -0.55 8.42 9.19 1oxpA1 LYS 183 HA 0.15 0.02 0.54 -0.75 4.32 4.28 1oxpA1 LYS 183 HB2 0.06 0.28 0.10 -0.04 1.87 2.26 1oxpA1 LYS 183 HB3 0.05 -0.19 0.22 -0.04 1.79 1.84 1oxpA1 LYS 183 HG2 -0.19 -0.08 0.05 -0.04 1.46 1.19 1oxpA1 LYS 183 HG3 -0.05 0.04 -0.14 -0.04 1.46 1.26 1oxpA1 LYS 183 HD2 -0.06 -0.00 -0.10 -0.04 1.69 1.48 1oxpA1 LYS 183 HD3 -0.19 -0.02 -0.00 -0.04 1.68 1.42 1oxpA1 LYS 183 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1oxpA1 LYS 183 HE3 -0.26 -0.06 -0.00 -0.04 2.99 2.62 1oxpA1 SER 184 H 0.09 0.28 -0.22 -0.55 8.46 8.07 1oxpA1 SER 184 HA 0.31 0.05 0.64 -0.75 4.49 4.73 1oxpA1 SER 184 HB2 0.04 -0.05 -0.10 -0.04 3.95 3.79 1oxpA1 SER 184 HB3 0.23 -0.10 0.12 -0.04 3.93 4.14 1oxpA1 ILE 185 H 0.17 0.55 0.28 -0.55 8.25 8.71 1oxpA1 ILE 185 HA -0.02 0.20 0.81 -0.75 4.18 4.42 1oxpA1 ILE 185 HB 0.01 0.10 0.07 -0.04 1.89 2.03 1oxpA1 ILE 185 HG12 -0.63 -0.04 -0.10 -0.04 1.49 0.68 1oxpA1 ILE 185 HG13 -0.29 0.01 -0.25 -0.04 1.21 0.63 1oxpA1 ILE 185 HG23 0.00 -0.04 -0.20 -0.04 0.93 0.66 1oxpA1 ILE 185 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 1oxpA1 ILE 186 H 0.03 0.59 0.24 -0.55 8.25 8.56 1oxpA1 ILE 186 HA 0.11 0.16 0.94 -0.75 4.18 4.64 1oxpA1 ILE 186 HB -0.03 0.05 -0.25 -0.04 1.89 1.62 1oxpA1 ILE 186 HG12 -0.02 -0.07 -0.48 -0.04 1.49 0.88 1oxpA1 ILE 186 HG13 0.08 0.07 -0.14 -0.04 1.21 1.18 1oxpA1 ILE 186 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 1oxpA1 ILE 186 HD13 -0.31 -0.01 -0.18 -0.04 0.88 0.35 1oxpA1 LEU 187 H 0.04 0.74 0.28 -0.55 8.37 8.89 1oxpA1 LEU 187 HA -0.02 0.34 0.93 -0.75 4.35 4.85 1oxpA1 LEU 187 HB2 -0.33 -0.01 -0.01 -0.04 1.64 1.25 1oxpA1 LEU 187 HB3 -0.16 -0.04 0.13 -0.04 1.64 1.53 1oxpA1 LEU 187 HG -0.09 0.23 0.02 -0.04 1.64 1.76 1oxpA1 LEU 187 HD13 -0.34 -0.04 -0.12 -0.04 0.93 0.40 1oxpA1 LEU 187 HD23 -0.28 -0.06 -0.23 -0.04 0.89 0.29 1oxpA1 LEU 188 H -0.09 0.81 0.46 -0.55 8.37 9.01 1oxpA1 LEU 188 HA 0.23 0.12 0.83 -0.75 4.35 4.77 1oxpA1 LEU 188 HB2 -0.62 -0.00 -0.03 -0.04 1.64 0.95 1oxpA1 LEU 188 HB3 0.19 -0.01 -0.07 -0.04 1.64 1.71 1oxpA1 LEU 188 HG -0.03 0.05 -0.42 -0.04 1.64 1.20 1oxpA1 LEU 188 HD13 -0.11 -0.00 -0.15 -0.04 0.93 0.63 1oxpA1 LEU 188 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 1oxpA1 HIS 189 H 0.40 0.19 0.15 -0.55 8.41 8.60 1oxpA1 HIS 189 HA 0.19 0.15 1.04 -0.75 4.63 5.26 1oxpA1 HIS 189 HB2 0.30 -0.03 0.01 -0.04 3.26 3.50 1oxpA1 HIS 189 HB3 0.23 0.02 0.06 -0.04 3.20 3.46 1oxpA1 HIS 189 HD2 0.10 0.01 -0.18 -0.04 6.97 6.86 1oxpA1 HIS 189 HE1 0.02 0.16 0.24 -0.04 7.75 8.12 1oxpA1 ALA 190 H 0.32 0.43 0.19 -0.55 8.40 8.80 1oxpA1 ALA 190 HA 0.24 0.06 0.30 -0.75 4.34 4.19 1oxpA1 ALA 190 HB3 0.13 -0.02 0.06 -0.04 1.41 1.53 1oxpA1 CYS 191 H 0.32 0.21 -0.12 -0.55 8.50 8.36 1oxpA1 CYS 191 HA 0.34 0.07 0.36 -0.75 4.58 4.60 1oxpA1 CYS 191 HB2 0.20 -0.05 0.14 -0.04 2.97 3.23 1oxpA1 CYS 191 HB3 0.19 0.43 -0.19 -0.04 2.97 3.36 1oxpA1 ALA 192 H 0.20 0.20 0.00 -0.55 8.40 8.26 1oxpA1 ALA 192 HA 0.09 0.21 0.14 -0.75 4.34 4.03 1oxpA1 ALA 192 HB3 -0.06 -0.00 -0.02 -0.04 1.41 1.29 1oxpA1 HIS 193 H 0.23 0.14 -0.26 -0.55 8.41 7.98 1oxpA1 HIS 193 HA 0.07 -0.02 0.34 -0.75 4.63 4.27 1oxpA1 HIS 193 HB2 -0.04 0.02 -0.00 -0.04 3.26 3.20 1oxpA1 HIS 193 HB3 0.09 0.25 0.04 -0.04 3.20 3.53 1oxpA1 HIS 193 HD2 -1.32 -0.06 0.03 -0.04 6.97 5.58 1oxpA1 HIS 193 HE1 -0.22 0.02 -0.19 -0.04 7.75 7.32 1oxpA1 ASN 194 H -0.21 0.19 0.19 -0.55 8.53 8.16 1oxpA1 ASN 194 HA -0.19 0.13 0.63 -0.75 4.76 4.57 1oxpA1 ASN 194 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 1oxpA1 ASN 194 HB3 0.08 -0.06 0.18 -0.04 2.79 2.95 1oxpA1 ASN 194 HD21 -0.18 -0.02 -0.00 -0.04 7.03 6.78 1oxpA1 ASN 194 HD22 -0.43 -0.03 0.01 -0.04 7.74 7.25 1oxpA1 PRO 195 HA -0.40 0.01 0.33 -0.51 4.44 3.87 1oxpA1 PRO 195 HB2 -0.92 0.08 -0.11 -0.04 2.28 1.28 1oxpA1 PRO 195 HB3 -0.37 -0.03 -0.01 -0.04 2.02 1.57 1oxpA1 PRO 195 HG2 -0.94 0.06 -0.14 -0.04 2.03 0.97 1oxpA1 PRO 195 HG3 -0.46 0.07 -0.08 -0.04 2.03 1.52 1oxpA1 PRO 195 HD2 -0.32 0.25 -0.20 -0.04 3.68 3.37 1oxpA1 PRO 195 HD3 -0.19 0.15 -0.30 -0.04 3.65 3.27 1oxpA1 THR 196 H -0.28 0.10 -0.23 -0.55 8.28 7.33 1oxpA1 THR 196 HA -0.32 0.13 0.39 -0.75 4.39 3.83 1oxpA1 THR 196 HB 0.50 -0.03 -0.07 -0.04 4.32 4.68 1oxpA1 THR 196 HG23 0.03 -0.06 -0.14 -0.04 1.22 1.01 1oxpA1 GLY 197 H 0.08 0.81 -0.07 -0.55 8.43 8.71 1oxpA1 GLY 197 HA2 0.10 0.15 0.35 -0.51 4.01 4.10 1oxpA1 GLY 197 HA3 0.13 0.15 0.48 -0.51 4.01 4.26 1oxpA1 VAL 198 H 0.20 -0.02 -0.50 -0.55 8.24 7.37 1oxpA1 VAL 198 HA 0.12 0.26 0.89 -0.75 4.13 4.65 1oxpA1 VAL 198 HB 0.14 -0.09 -0.04 -0.04 2.12 2.08 1oxpA1 VAL 198 HG13 -0.03 -0.04 -0.21 -0.04 0.97 0.65 1oxpA1 VAL 198 HG23 0.23 0.05 -0.11 -0.04 0.95 1.08 1oxpA1 ASP 199 H 0.10 0.31 0.20 -0.55 8.40 8.46 1oxpA1 ASP 199 HA 0.20 0.22 1.00 -0.75 4.63 5.29 1oxpA1 ASP 199 HB2 0.19 0.06 0.09 -0.04 2.71 3.01 1oxpA1 ASP 199 HB3 0.36 0.13 0.08 -0.04 2.70 3.23 1oxpA1 PRO 200 HA -0.27 0.02 0.40 -0.51 4.44 4.09 1oxpA1 PRO 200 HB2 -1.81 -0.00 -0.11 -0.04 2.28 0.32 1oxpA1 PRO 200 HB3 -0.59 -0.01 -0.05 -0.04 2.02 1.34 1oxpA1 PRO 200 HG2 -1.64 0.09 0.01 -0.04 2.03 0.45 1oxpA1 PRO 200 HG3 -0.36 0.05 0.02 -0.04 2.03 1.70 1oxpA1 PRO 200 HD2 -0.19 0.13 0.16 -0.04 3.68 3.74 1oxpA1 PRO 200 HD3 0.02 0.16 0.19 -0.04 3.65 3.98 1oxpA1 ARG 201 H -0.26 0.07 0.23 -0.55 8.46 7.95 1oxpA1 ARG 201 HA -0.04 0.23 0.69 -0.75 4.34 4.47 1oxpA1 ARG 201 HB2 -0.20 -0.01 0.21 -0.04 1.90 1.86 1oxpA1 ARG 201 HB3 -0.13 -0.08 0.09 -0.04 1.80 1.63 1oxpA1 ARG 201 HG2 -0.07 0.04 0.11 -0.04 1.67 1.71 1oxpA1 ARG 201 HG3 -0.09 0.09 0.05 -0.04 1.67 1.68 1oxpA1 ARG 201 HD2 -0.10 -0.05 0.05 -0.04 3.22 3.08 1oxpA1 ARG 201 HD3 -0.07 0.07 0.05 -0.04 3.22 3.23 1oxpA1 GLN 202 H -0.08 0.27 0.14 -0.55 8.47 8.25 1oxpA1 GLN 202 HA -0.10 0.09 0.33 -0.75 4.36 3.92 1oxpA1 GLN 202 HB2 -0.39 0.08 0.15 -0.04 2.15 1.95 1oxpA1 GLN 202 HB3 -0.23 -0.08 0.07 -0.04 2.02 1.74 1oxpA1 GLN 202 HG2 -0.39 0.05 -0.15 -0.04 2.40 1.87 1oxpA1 GLN 202 HG3 -0.99 -0.01 -0.11 -0.04 2.39 1.24 1oxpA1 GLN 202 HE21 -0.47 0.03 -0.01 -0.04 6.97 6.47 1oxpA1 GLN 202 HE22 -0.36 0.02 -0.03 -0.04 7.69 7.28 1oxpA1 GLU 203 H -0.11 0.08 -0.30 -0.55 8.60 7.73 1oxpA1 GLU 203 HA -0.01 0.12 0.43 -0.75 4.29 4.08 1oxpA1 GLU 203 HB2 -0.13 -0.05 0.00 -0.04 2.09 1.87 1oxpA1 GLU 203 HB3 -0.06 0.08 -0.03 -0.04 1.99 1.93 1oxpA1 GLU 203 HG2 -0.07 0.08 0.01 -0.04 2.34 2.32 1oxpA1 GLU 203 HG3 -0.08 0.00 0.02 -0.04 2.34 2.24 1oxpA1 GLN 204 H -0.14 0.45 0.05 -0.55 8.47 8.28 1oxpA1 GLN 204 HA -0.19 0.11 0.48 -0.75 4.36 4.00 1oxpA1 GLN 204 HB2 -0.32 -0.01 0.22 -0.04 2.15 2.00 1oxpA1 GLN 204 HB3 -0.45 0.04 0.04 -0.04 2.02 1.61 1oxpA1 GLN 204 HG2 -1.37 0.08 0.05 -0.04 2.40 1.12 1oxpA1 GLN 204 HG3 -0.45 -0.04 0.13 -0.04 2.39 1.98 1oxpA1 GLN 204 HE21 -0.38 0.04 0.03 -0.04 6.97 6.62 1oxpA1 GLN 204 HE22 -0.90 0.04 0.03 -0.04 7.69 6.82 1oxpA1 TRP 205 H 0.18 0.38 -0.21 -0.55 7.97 7.77 1oxpA1 TRP 205 HA 0.36 0.04 0.32 -0.75 4.62 4.60 1oxpA1 TRP 205 HB2 0.50 0.05 0.03 -0.04 3.23 3.76 1oxpA1 TRP 205 HB3 0.60 0.05 -0.02 -0.04 3.23 3.81 1oxpA1 TRP 205 HD1 0.22 -0.05 -0.23 -0.04 7.22 7.11 1oxpA1 TRP 205 HE1 0.21 0.04 -0.01 -0.04 10.20 10.41 1oxpA1 TRP 205 HE3 0.55 -0.02 -0.01 -0.04 7.59 8.07 1oxpA1 TRP 205 HZ2 0.24 0.13 -0.02 -0.04 7.44 7.75 1oxpA1 TRP 205 HZ3 0.06 0.03 -0.10 -0.04 7.13 7.08 1oxpA1 TRP 205 HH2 0.13 -0.03 -0.12 -0.04 7.19 7.13 1oxpA1 LYS 206 H 0.30 0.54 -0.21 -0.55 8.42 8.49 1oxpA1 LYS 206 HA 0.29 0.04 0.18 -0.75 4.32 4.08 1oxpA1 LYS 206 HB2 0.15 0.12 0.12 -0.04 1.87 2.22 1oxpA1 LYS 206 HB3 0.21 -0.00 0.02 -0.04 1.79 1.98 1oxpA1 LYS 206 HG2 0.21 0.01 0.02 -0.04 1.46 1.65 1oxpA1 LYS 206 HG3 0.28 0.05 0.06 -0.04 1.46 1.82 1oxpA1 LYS 206 HD2 0.08 -0.03 0.06 -0.04 1.69 1.76 1oxpA1 LYS 206 HD3 0.13 0.01 -0.00 -0.04 1.68 1.78 1oxpA1 LYS 206 HE2 -0.03 -0.02 -0.20 -0.04 2.99 2.70 1oxpA1 LYS 206 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.83 1oxpA1 GLU 207 H 0.23 0.26 -0.47 -0.55 8.60 8.07 1oxpA1 GLU 207 HA 0.14 0.08 0.64 -0.75 4.29 4.39 1oxpA1 GLU 207 HB2 0.21 0.10 0.19 -0.04 2.09 2.55 1oxpA1 GLU 207 HB3 0.39 0.03 0.04 -0.04 1.99 2.41 1oxpA1 GLU 207 HG2 0.22 -0.04 0.01 -0.04 2.34 2.49 1oxpA1 GLU 207 HG3 0.13 0.00 0.04 -0.04 2.34 2.47 1oxpA1 LEU 208 H 0.31 0.53 -0.00 -0.55 8.37 8.66 1oxpA1 LEU 208 HA 0.11 0.03 0.43 -0.75 4.35 4.17 1oxpA1 LEU 208 HB2 0.54 0.14 0.22 -0.04 1.64 2.50 1oxpA1 LEU 208 HB3 0.45 -0.02 -0.02 -0.04 1.64 2.01 1oxpA1 LEU 208 HG 0.27 0.06 -0.01 -0.04 1.64 1.92 1oxpA1 LEU 208 HD13 -0.11 -0.04 -0.11 -0.04 0.93 0.62 1oxpA1 LEU 208 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1oxpA1 ALA 209 H 0.21 0.48 -0.11 -0.55 8.40 8.43 1oxpA1 ALA 209 HA -0.75 0.01 0.24 -0.75 4.34 3.09 1oxpA1 ALA 209 HB3 -0.35 0.06 -0.00 -0.04 1.41 1.08 1oxpA1 SER 210 H 0.02 0.31 -0.23 -0.55 8.46 8.02 1oxpA1 SER 210 HA -0.03 0.05 0.44 -0.75 4.49 4.19 1oxpA1 SER 210 HB2 0.05 0.13 0.16 -0.04 3.95 4.25 1oxpA1 SER 210 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 1oxpA1 VAL 211 H 0.02 0.50 -0.15 -0.55 8.24 8.06 1oxpA1 VAL 211 HA -0.01 0.04 0.42 -0.75 4.13 3.83 1oxpA1 VAL 211 HB -0.01 0.05 0.07 -0.04 2.12 2.18 1oxpA1 VAL 211 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1oxpA1 VAL 211 HG23 -0.01 0.10 0.08 -0.04 0.95 1.09 1oxpA1 VAL 212 H 0.01 0.55 -0.23 -0.55 8.24 8.02 1oxpA1 VAL 212 HA 0.02 0.03 0.32 -0.75 4.13 3.75 1oxpA1 VAL 212 HB 0.04 0.12 0.11 -0.04 2.12 2.35 1oxpA1 VAL 212 HG13 0.21 -0.02 -0.19 -0.04 0.97 0.94 1oxpA1 VAL 212 HG23 0.20 0.00 -0.14 -0.04 0.95 0.98 1oxpA1 LYS 213 H -0.05 0.74 0.02 -0.55 8.42 8.58 1oxpA1 LYS 213 HA -0.01 0.00 0.40 -0.75 4.32 3.96 1oxpA1 LYS 213 HB2 -0.09 -0.01 0.09 -0.04 1.87 1.82 1oxpA1 LYS 213 HB3 -0.05 0.04 0.23 -0.04 1.79 1.97 1oxpA1 LYS 213 HG2 -0.06 -0.00 0.01 -0.04 1.46 1.37 1oxpA1 LYS 213 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.22 1oxpA1 LYS 213 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1oxpA1 LYS 213 HD3 -0.04 -0.04 -0.09 -0.04 1.68 1.47 1oxpA1 LYS 213 HE2 -0.05 0.25 0.09 -0.04 2.99 3.24 1oxpA1 LYS 213 HE3 -0.03 -0.08 -0.00 -0.04 2.99 2.84 1oxpA1 LYS 214 H -0.02 0.66 -0.10 -0.55 8.42 8.40 1oxpA1 LYS 214 HA -0.01 -0.04 0.42 -0.75 4.32 3.94 1oxpA1 LYS 214 HB2 -0.01 -0.12 0.12 -0.04 1.87 1.82 1oxpA1 LYS 214 HB3 -0.01 0.23 0.30 -0.04 1.79 2.27 1oxpA1 LYS 214 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.32 1oxpA1 LYS 214 HG3 -0.01 0.10 -0.25 -0.04 1.46 1.26 1oxpA1 LYS 214 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1oxpA1 LYS 214 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 1oxpA1 LYS 214 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1oxpA1 LYS 214 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1oxpA1 ARG 215 H -0.01 0.43 -0.32 -0.55 8.46 8.00 1oxpA1 ARG 215 HA -0.02 0.07 0.57 -0.75 4.34 4.21 1oxpA1 ARG 215 HB2 -0.02 -0.07 -0.12 -0.04 1.90 1.65 1oxpA1 ARG 215 HB3 -0.03 0.03 -0.00 -0.04 1.80 1.76 1oxpA1 ARG 215 HG2 -0.02 0.35 0.11 -0.04 1.67 2.07 1oxpA1 ARG 215 HG3 -0.05 -0.01 -0.07 -0.04 1.67 1.51 1oxpA1 ARG 215 HD2 -0.02 -0.10 -0.11 -0.04 3.22 2.95 1oxpA1 ARG 215 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.13 1oxpA1 ASN 216 H -0.00 0.30 -0.46 -0.55 8.53 7.82 1oxpA1 ASN 216 HA 0.01 0.02 0.38 -0.75 4.76 4.41 1oxpA1 ASN 216 HB2 -0.02 0.10 -0.18 -0.04 2.88 2.75 1oxpA1 ASN 216 HB3 -0.02 0.07 0.02 -0.04 2.79 2.82 1oxpA1 ASN 216 HD21 -0.03 -0.09 0.03 -0.04 7.03 6.90 1oxpA1 ASN 216 HD22 -0.00 0.08 0.08 -0.04 7.74 7.86 1oxpA1 LEU 217 H 0.04 0.36 0.08 -0.55 8.37 8.30 1oxpA1 LEU 217 HA 0.08 0.20 0.67 -0.75 4.35 4.54 1oxpA1 LEU 217 HB2 0.03 -0.09 -0.05 -0.04 1.64 1.48 1oxpA1 LEU 217 HB3 0.01 -0.01 -0.16 -0.04 1.64 1.44 1oxpA1 LEU 217 HG -0.02 -0.01 -0.25 -0.04 1.64 1.32 1oxpA1 LEU 217 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.60 1oxpA1 LEU 217 HD23 -0.03 0.02 -0.35 -0.04 0.89 0.50 1oxpA1 LEU 218 H 0.09 0.77 0.21 -0.55 8.37 8.90 1oxpA1 LEU 218 HA 0.09 0.14 0.71 -0.75 4.35 4.53 1oxpA1 LEU 218 HB2 0.05 0.06 0.00 -0.04 1.64 1.72 1oxpA1 LEU 218 HB3 -0.26 -0.06 0.05 -0.04 1.64 1.34 1oxpA1 LEU 218 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 1oxpA1 LEU 218 HD13 0.14 0.01 0.00 -0.04 0.93 1.04 1oxpA1 LEU 218 HD23 -0.10 -0.04 -0.16 -0.04 0.89 0.56 1oxpA1 ALA 219 H 0.12 0.26 0.09 -0.55 8.40 8.33 1oxpA1 ALA 219 HA 0.04 0.17 0.66 -0.75 4.34 4.46 1oxpA1 ALA 219 HB3 0.17 -0.00 -0.04 -0.04 1.41 1.49 1oxpA1 TYR 220 H 0.07 0.61 0.31 -0.55 8.29 8.73 1oxpA1 TYR 220 HA 0.11 0.23 0.89 -0.75 4.56 5.03 1oxpA1 TYR 220 HB2 0.06 0.06 -0.10 -0.04 3.06 3.04 1oxpA1 TYR 220 HB3 0.03 -0.06 -0.01 -0.04 2.98 2.90 1oxpA1 TYR 220 HD2 0.20 0.05 -0.32 -0.04 7.15 7.04 1oxpA1 TYR 220 HE2 0.30 -0.03 -0.25 -0.04 6.85 6.83 1oxpA1 PHE 221 H 0.35 0.73 0.36 -0.55 8.34 9.23 1oxpA1 PHE 221 HA 0.12 0.33 0.87 -0.75 4.62 5.19 1oxpA1 PHE 221 HB2 -0.02 0.07 0.15 -0.04 3.15 3.30 1oxpA1 PHE 221 HB3 -0.02 -0.13 -0.09 -0.04 3.06 2.78 1oxpA1 PHE 221 HD2 -0.11 -0.01 -0.16 -0.04 7.28 6.95 1oxpA1 PHE 221 HE2 -0.65 0.02 -0.18 -0.04 7.38 6.53 1oxpA1 PHE 221 HZ -1.94 0.05 -0.17 -0.04 7.32 5.22 1oxpA1 ASP 222 H 0.17 0.52 0.36 -0.55 8.40 8.91 1oxpA1 ASP 222 HA 0.20 0.08 0.75 -0.75 4.63 4.90 1oxpA1 ASP 222 HB2 -0.00 0.13 0.04 -0.04 2.71 2.84 1oxpA1 ASP 222 HB3 -0.10 -0.04 0.26 -0.04 2.70 2.77 1oxpA1 MET 223 H 0.10 0.88 0.26 -0.55 8.47 9.16 1oxpA1 MET 223 HA 0.10 0.08 1.20 -0.75 4.52 5.15 1oxpA1 MET 223 HB2 0.04 0.04 0.01 -0.04 2.15 2.19 1oxpA1 MET 223 HB3 -0.02 0.11 0.23 -0.04 2.03 2.31 1oxpA1 MET 223 HG2 -0.04 -0.08 -0.08 -0.04 2.63 2.39 1oxpA1 MET 223 HG3 0.05 -0.12 -0.02 -0.04 2.56 2.43 1oxpA1 MET 223 HE3 -0.10 0.04 -0.03 -0.04 2.10 1.98 1oxpA1 ALA 224 H 0.02 0.24 0.03 -0.55 8.40 8.14 1oxpA1 ALA 224 HA -0.24 0.02 0.88 -0.75 4.34 4.25 1oxpA1 ALA 224 HB3 -0.42 0.02 0.02 -0.04 1.41 1.00 1oxpA1 TYR 225 H 0.14 0.11 0.03 -0.55 8.29 8.02 1oxpA1 TYR 225 HA 0.12 0.27 0.98 -0.75 4.56 5.18 1oxpA1 TYR 225 HB2 0.11 0.19 0.01 -0.04 3.06 3.33 1oxpA1 TYR 225 HB3 0.17 -0.07 0.11 -0.04 2.98 3.14 1oxpA1 TYR 225 HD2 -0.08 0.03 0.01 -0.04 7.15 7.07 1oxpA1 TYR 225 HE2 -0.19 0.02 -0.01 -0.04 6.85 6.63 1oxpA1 GLN 226 H 0.02 0.20 -0.27 -0.55 8.47 7.88 1oxpA1 GLN 226 HA 0.06 -0.11 0.43 -0.75 4.36 3.98 1oxpA1 GLN 226 HB2 0.00 0.05 -0.05 -0.04 2.15 2.11 1oxpA1 GLN 226 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1oxpA1 GLN 226 HG2 0.01 -0.02 -0.18 -0.04 2.40 2.16 1oxpA1 GLN 226 HG3 -0.03 -0.05 -0.08 -0.04 2.39 2.19 1oxpA1 GLN 226 HE21 -0.05 0.33 0.01 -0.04 6.97 7.22 1oxpA1 GLN 226 HE22 -0.04 0.20 0.09 -0.04 7.69 7.89 1oxpA1 GLY 227 H 0.00 0.02 0.23 -0.55 8.43 8.14 1oxpA1 GLY 227 HA2 -0.15 -0.13 -0.01 -0.51 4.01 3.20 1oxpA1 GLY 227 HA3 -0.27 0.26 0.59 -0.51 4.01 4.09 1oxpA1 PHE 228 H 0.11 0.35 0.18 -0.55 8.34 8.43 1oxpA1 PHE 228 HA -0.01 0.28 0.80 -0.75 4.62 4.94 1oxpA1 PHE 228 HB2 0.17 0.12 0.02 -0.04 3.15 3.42 1oxpA1 PHE 228 HB3 0.06 -0.07 -0.00 -0.04 3.06 3.00 1oxpA1 PHE 228 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.12 1oxpA1 PHE 228 HE2 -0.04 0.12 -0.36 -0.04 7.38 7.06 1oxpA1 PHE 228 HZ -0.21 0.04 -0.06 -0.04 7.32 7.05 1oxpA1 ALA 229 H 0.11 -0.09 0.10 -0.55 8.40 7.98 1oxpA1 ALA 229 HA 0.11 0.18 0.70 -0.75 4.34 4.58 1oxpA1 ALA 229 HB3 0.13 -0.01 0.08 -0.04 1.41 1.57 1oxpA1 SER 230 H 0.01 -0.19 -0.02 -0.55 8.46 7.71 1oxpA1 SER 230 HA 0.01 0.45 1.06 -0.75 4.49 5.26 1oxpA1 SER 230 HB2 -0.01 0.11 0.10 -0.04 3.95 4.10 1oxpA1 SER 230 HB3 0.02 0.05 -0.11 -0.04 3.93 3.85 1oxpA1 GLY 231 H -0.08 -0.07 -0.19 -0.55 8.43 7.55 1oxpA1 GLY 231 HA2 -0.19 0.28 0.43 -0.51 4.01 4.03 1oxpA1 GLY 231 HA3 -0.10 0.21 0.77 -0.51 4.01 4.38 1oxpA1 ASP 232 H -0.08 -0.07 -0.27 -0.55 8.40 7.43 1oxpA1 ASP 232 HA -0.15 0.16 0.81 -0.75 4.63 4.70 1oxpA1 ASP 232 HB2 -0.07 0.21 -0.18 -0.04 2.71 2.63 1oxpA1 ASP 232 HB3 -0.05 -0.00 0.01 -0.04 2.70 2.61 1oxpA1 ILE 233 H -0.19 0.34 0.12 -0.55 8.25 7.97 1oxpA1 ILE 233 HA -0.09 -0.08 0.29 -0.75 4.18 3.55 1oxpA1 ILE 233 HB -0.08 0.09 -0.04 -0.04 1.89 1.81 1oxpA1 ILE 233 HG12 -0.13 -0.15 0.10 -0.04 1.49 1.27 1oxpA1 ILE 233 HG13 -0.07 0.09 -0.18 -0.04 1.21 1.02 1oxpA1 ILE 233 HG23 -0.42 0.04 -0.02 -0.04 0.93 0.49 1oxpA1 ILE 233 HD13 -0.11 0.03 -0.01 -0.04 0.88 0.75 1oxpA1 ASN 234 H -0.06 0.12 -0.08 -0.55 8.53 7.97 1oxpA1 ASN 234 HA -0.04 0.22 0.43 -0.75 4.76 4.62 1oxpA1 ASN 234 HB2 -0.02 -0.04 0.06 -0.04 2.88 2.84 1oxpA1 ASN 234 HB3 -0.01 0.07 -0.01 -0.04 2.79 2.80 1oxpA1 ASN 234 HD21 -0.04 0.06 -0.00 -0.04 7.03 7.00 1oxpA1 ASN 234 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 1oxpA1 ARG 235 H -0.02 0.04 -0.26 -0.55 8.46 7.68 1oxpA1 ARG 235 HA 0.09 0.13 0.43 -0.75 4.34 4.23 1oxpA1 ARG 235 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 1oxpA1 ARG 235 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 1oxpA1 ARG 235 HG2 0.02 -0.08 -0.16 -0.04 1.67 1.40 1oxpA1 ARG 235 HG3 0.03 -0.02 -0.15 -0.04 1.67 1.50 1oxpA1 ARG 235 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 1oxpA1 ARG 235 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.16 1oxpA1 ASP 236 H 0.00 0.35 -0.19 -0.55 8.40 8.01 1oxpA1 ASP 236 HA 0.07 0.05 0.47 -0.75 4.63 4.46 1oxpA1 ASP 236 HB2 -0.01 0.13 0.14 -0.04 2.71 2.93 1oxpA1 ASP 236 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 1oxpA1 ALA 237 H -0.01 0.40 -0.37 -0.55 8.40 7.87 1oxpA1 ALA 237 HA -0.12 -0.03 0.58 -0.75 4.34 4.02 1oxpA1 ALA 237 HB3 -0.08 0.08 0.16 -0.04 1.41 1.53 1oxpA1 TRP 238 H 0.14 0.38 -0.53 -0.55 7.97 7.42 1oxpA1 TRP 238 HA -0.07 0.07 0.30 -0.75 4.62 4.17 1oxpA1 TRP 238 HB2 -0.04 0.05 0.17 -0.04 3.23 3.37 1oxpA1 TRP 238 HB3 -0.05 -0.04 0.14 -0.04 3.23 3.24 1oxpA1 TRP 238 HD1 -0.01 0.01 -0.00 -0.04 7.22 7.18 1oxpA1 TRP 238 HE1 0.02 0.03 -0.03 -0.04 10.20 10.18 1oxpA1 TRP 238 HE3 -0.09 -0.04 -0.14 -0.04 7.59 7.29 1oxpA1 TRP 238 HZ2 -0.06 0.04 -0.04 -0.04 7.44 7.34 1oxpA1 TRP 238 HZ3 0.05 -0.05 -0.03 -0.04 7.13 7.05 1oxpA1 TRP 238 HH2 -0.58 0.06 -0.02 -0.04 7.19 6.60 1oxpA1 ALA 239 H 0.07 0.21 -0.05 -0.55 8.40 8.09 1oxpA1 ALA 239 HA -0.22 0.03 0.34 -0.75 4.34 3.74 1oxpA1 ALA 239 HB3 -1.46 0.03 0.05 -0.04 1.41 -0.01 1oxpA1 LEU 240 H -0.47 0.13 -0.35 -0.55 8.37 7.12 1oxpA1 LEU 240 HA -1.43 0.03 0.32 -0.75 4.35 2.52 1oxpA1 LEU 240 HB2 -0.71 -0.10 0.06 -0.04 1.64 0.85 1oxpA1 LEU 240 HB3 -0.41 0.23 0.15 -0.04 1.64 1.57 1oxpA1 LEU 240 HG -0.41 0.04 -0.35 -0.04 1.64 0.89 1oxpA1 LEU 240 HD13 -0.79 -0.02 -0.09 -0.04 0.93 -0.02 1oxpA1 LEU 240 HD23 -0.26 0.04 -0.10 -0.04 0.89 0.53 1oxpA1 ARG 241 H -0.34 0.56 0.03 -0.55 8.46 8.16 1oxpA1 ARG 241 HA -0.23 -0.02 0.44 -0.75 4.34 3.76 1oxpA1 ARG 241 HB2 -0.29 0.07 0.09 -0.04 1.90 1.73 1oxpA1 ARG 241 HB3 -0.20 -0.06 0.08 -0.04 1.80 1.58 1oxpA1 ARG 241 HG2 -0.19 -0.00 0.12 -0.04 1.67 1.55 1oxpA1 ARG 241 HG3 -0.24 0.06 0.17 -0.04 1.67 1.62 1oxpA1 ARG 241 HD2 -0.13 -0.04 -0.13 -0.04 3.22 2.87 1oxpA1 ARG 241 HD3 -0.13 -0.06 -0.07 -0.04 3.22 2.91 1oxpA1 HIS 242 H -0.52 0.64 -0.15 -0.55 8.41 7.84 1oxpA1 HIS 242 HA -0.51 -0.00 0.39 -0.75 4.63 3.76 1oxpA1 HIS 242 HB2 -2.15 -0.04 0.01 -0.04 3.26 1.04 1oxpA1 HIS 242 HB3 -0.84 0.09 0.05 -0.04 3.20 2.46 1oxpA1 HIS 242 HD2 -0.18 -0.02 -0.01 -0.04 6.97 6.71 1oxpA1 HIS 242 HE1 0.03 0.05 0.00 -0.04 7.75 7.79 1oxpA1 PHE 243 H 0.10 0.48 -0.27 -0.55 8.34 8.10 1oxpA1 PHE 243 HA -0.14 0.04 0.36 -0.75 4.62 4.12 1oxpA1 PHE 243 HB2 -0.13 0.24 0.19 -0.04 3.15 3.41 1oxpA1 PHE 243 HB3 0.04 -0.02 -0.14 -0.04 3.06 2.89 1oxpA1 PHE 243 HD2 0.12 0.09 -0.03 -0.04 7.28 7.42 1oxpA1 PHE 243 HE2 0.34 -0.02 -0.10 -0.04 7.38 7.56 1oxpA1 PHE 243 HZ 0.54 -0.06 -0.14 -0.04 7.32 7.62 1oxpA1 ILE 244 H -0.05 0.27 0.01 -0.55 8.25 7.93 1oxpA1 ILE 244 HA -0.01 0.65 0.62 -0.75 4.18 4.68 1oxpA1 ILE 244 HB -0.12 0.01 0.19 -0.04 1.89 1.93 1oxpA1 ILE 244 HG12 -0.04 -0.03 0.11 -0.04 1.49 1.49 1oxpA1 ILE 244 HG13 -0.05 0.02 0.08 -0.04 1.21 1.22 1oxpA1 ILE 244 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.71 1oxpA1 ILE 244 HD13 -0.17 -0.03 -0.09 -0.04 0.88 0.55 1oxpA1 GLU 245 H -0.15 0.56 -0.14 -0.55 8.60 8.32 1oxpA1 GLU 245 HA -0.08 0.04 0.47 -0.75 4.29 3.96 1oxpA1 GLU 245 HB2 -0.09 -0.06 0.15 -0.04 2.09 2.05 1oxpA1 GLU 245 HB3 -0.12 -0.06 0.12 -0.04 1.99 1.89 1oxpA1 GLU 245 HG2 -0.23 0.20 0.09 -0.04 2.34 2.37 1oxpA1 GLU 245 HG3 -0.23 0.12 -0.17 -0.04 2.34 2.02 1oxpA1 GLN 246 H -0.19 0.28 -0.64 -0.55 8.47 7.37 1oxpA1 GLN 246 HA -0.18 0.07 0.64 -0.75 4.36 4.14 1oxpA1 GLN 246 HB2 -0.31 0.13 0.11 -0.04 2.15 2.04 1oxpA1 GLN 246 HB3 -0.20 -0.05 0.14 -0.04 2.02 1.87 1oxpA1 GLN 246 HG2 -0.90 0.22 0.02 -0.04 2.40 1.70 1oxpA1 GLN 246 HG3 -0.39 -0.10 -0.01 -0.04 2.39 1.85 1oxpA1 GLN 246 HE21 -0.05 -0.04 0.02 -0.04 6.97 6.87 1oxpA1 GLN 246 HE22 -0.10 -0.01 0.03 -0.04 7.69 7.57 1oxpA1 GLY 247 H -0.09 0.23 -0.51 -0.55 8.43 7.52 1oxpA1 GLY 247 HA2 -0.04 0.01 0.23 -0.51 4.01 3.70 1oxpA1 GLY 247 HA3 -0.04 0.07 0.49 -0.51 4.01 4.02 1oxpA1 ILE 248 H -0.04 0.37 0.07 -0.55 8.25 8.11 1oxpA1 ILE 248 HA 0.04 0.12 0.63 -0.75 4.18 4.22 1oxpA1 ILE 248 HB 0.18 -0.15 -0.21 -0.04 1.89 1.68 1oxpA1 ILE 248 HG12 -0.04 0.05 -0.20 -0.04 1.49 1.26 1oxpA1 ILE 248 HG13 -0.11 0.19 -0.07 -0.04 1.21 1.18 1oxpA1 ILE 248 HG23 0.22 0.00 -0.14 -0.04 0.93 0.97 1oxpA1 ILE 248 HD13 -0.25 -0.03 -0.04 -0.04 0.88 0.52 1oxpA1 ASP 249 H 0.06 0.24 0.16 -0.55 8.40 8.31 1oxpA1 ASP 249 HA 0.03 0.02 0.79 -0.75 4.63 4.72 1oxpA1 ASP 249 HB2 0.06 -0.04 0.22 -0.04 2.71 2.91 1oxpA1 ASP 249 HB3 0.05 0.35 0.16 -0.04 2.70 3.21 1oxpA1 VAL 250 H 0.04 0.08 0.13 -0.55 8.24 7.93 1oxpA1 VAL 250 HA 0.10 0.33 0.94 -0.75 4.13 4.75 1oxpA1 VAL 250 HB 0.25 0.09 0.14 -0.04 2.12 2.57 1oxpA1 VAL 250 HG13 0.26 0.01 -0.17 -0.04 0.97 1.03 1oxpA1 VAL 250 HG23 -0.06 -0.04 -0.19 -0.04 0.95 0.61 1oxpA1 VAL 251 H 0.04 0.59 0.46 -0.55 8.24 8.79 1oxpA1 VAL 251 HA -0.25 0.36 0.98 -0.75 4.13 4.46 1oxpA1 VAL 251 HB -0.36 -0.03 0.07 -0.04 2.12 1.75 1oxpA1 VAL 251 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1oxpA1 VAL 251 HG23 -0.33 -0.00 -0.06 -0.04 0.95 0.51 1oxpA1 LEU 252 H -0.44 0.48 0.37 -0.55 8.37 8.23 1oxpA1 LEU 252 HA 0.16 0.43 0.90 -0.75 4.35 5.08 1oxpA1 LEU 252 HB2 0.06 0.01 -0.01 -0.04 1.64 1.66 1oxpA1 LEU 252 HB3 -0.10 -0.02 -0.29 -0.04 1.64 1.19 1oxpA1 LEU 252 HG -0.05 -0.05 -0.45 -0.04 1.64 1.04 1oxpA1 LEU 252 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 1oxpA1 LEU 252 HD23 -0.15 0.00 -0.17 -0.04 0.89 0.54 1oxpA1 SER 253 H 0.27 0.52 0.44 -0.55 8.46 9.14 1oxpA1 SER 253 HA 0.27 0.30 0.96 -0.75 4.49 5.27 1oxpA1 SER 253 HB2 0.48 0.09 -0.11 -0.04 3.95 4.37 1oxpA1 SER 253 HB3 0.29 -0.11 0.13 -0.04 3.93 4.20 1oxpA1 GLN 254 H 0.09 0.51 0.35 -0.55 8.47 8.87 1oxpA1 GLN 254 HA -0.06 0.49 1.13 -0.75 4.36 5.17 1oxpA1 GLN 254 HB2 -0.11 -0.09 -0.09 -0.04 2.15 1.82 1oxpA1 GLN 254 HB3 -0.23 0.05 0.09 -0.04 2.02 1.90 1oxpA1 GLN 254 HG2 -0.09 0.03 -0.11 -0.04 2.40 2.19 1oxpA1 GLN 254 HG3 -0.04 -0.03 -0.39 -0.04 2.39 1.88 1oxpA1 GLN 254 HE21 -0.09 0.00 -0.48 -0.04 6.97 6.36 1oxpA1 GLN 254 HE22 -0.06 -0.01 -0.32 -0.04 7.69 7.26 1oxpA1 SER 255 H -0.20 0.51 0.38 -0.55 8.46 8.60 1oxpA1 SER 255 HA -0.04 0.19 1.11 -0.75 4.49 5.00 1oxpA1 SER 255 HB2 -0.10 -0.07 0.16 -0.04 3.95 3.90 1oxpA1 SER 255 HB3 -0.22 0.12 0.24 -0.04 3.93 4.02 1oxpA1 TYR 256 H 0.09 0.40 0.33 -0.55 8.29 8.55 1oxpA1 TYR 256 HA -0.02 0.23 0.86 -0.75 4.56 4.88 1oxpA1 TYR 256 HB2 -0.00 0.09 -0.01 -0.04 3.06 3.09 1oxpA1 TYR 256 HB3 -0.06 -0.04 0.12 -0.04 2.98 2.95 1oxpA1 TYR 256 HD2 0.02 0.01 -0.25 -0.04 7.15 6.88 1oxpA1 TYR 256 HE2 -0.15 0.04 -0.22 -0.04 6.85 6.48 1oxpA1 ALA 257 H -0.08 0.03 0.12 -0.55 8.40 7.91 1oxpA1 ALA 257 HA -0.19 0.07 0.29 -0.75 4.34 3.76 1oxpA1 ALA 257 HB3 -0.12 0.04 0.15 -0.04 1.41 1.44 1oxpA1 LYS 258 H -0.22 0.15 -0.08 -0.55 8.42 7.71 1oxpA1 LYS 258 HA -0.48 0.25 0.97 -0.75 4.32 4.31 1oxpA1 LYS 258 HB2 -0.10 0.05 0.06 -0.04 1.87 1.84 1oxpA1 LYS 258 HB3 0.02 0.07 -0.12 -0.04 1.79 1.72 1oxpA1 LYS 258 HG2 -0.13 0.01 -0.02 -0.04 1.46 1.27 1oxpA1 LYS 258 HG3 0.03 0.15 0.01 -0.04 1.46 1.61 1oxpA1 LYS 258 HD2 -0.25 -0.35 -0.08 -0.04 1.69 0.97 1oxpA1 LYS 258 HD3 -0.48 0.02 0.02 -0.04 1.68 1.20 1oxpA1 LYS 258 HE2 0.13 0.37 0.08 -0.04 2.99 3.53 1oxpA1 LYS 258 HE3 0.16 -0.03 -0.03 -0.04 2.99 3.05 1oxpA1 ASN 259 H 0.05 0.06 -0.04 -0.55 8.53 8.06 1oxpA1 ASN 259 HA 0.20 0.17 0.60 -0.75 4.76 4.98 1oxpA1 ASN 259 HB2 0.13 0.11 0.08 -0.04 2.88 3.16 1oxpA1 ASN 259 HB3 0.19 -0.07 -0.06 -0.04 2.79 2.80 1oxpA1 ASN 259 HD21 0.07 -0.05 0.01 -0.04 7.03 7.02 1oxpA1 ASN 259 HD22 0.10 0.75 0.13 -0.04 7.74 8.68 1oxpA1 MET 260 H 0.08 0.09 -0.28 -0.55 8.47 7.81 1oxpA1 MET 260 HA 0.21 0.23 0.74 -0.75 4.52 4.94 1oxpA1 MET 260 HB2 0.07 0.14 0.11 -0.04 2.15 2.43 1oxpA1 MET 260 HB3 -0.08 -0.03 0.03 -0.04 2.03 1.91 1oxpA1 MET 260 HG2 -0.43 0.06 -0.03 -0.04 2.63 2.19 1oxpA1 MET 260 HG3 0.02 -0.03 -0.19 -0.04 2.56 2.32 1oxpA1 MET 260 HE3 -1.23 0.03 -0.05 -0.04 2.10 0.81 1oxpA1 GLY 261 H -0.05 -0.09 -0.41 -0.55 8.43 7.34 1oxpA1 GLY 261 HA2 -0.26 0.11 0.43 -0.51 4.01 3.78 1oxpA1 GLY 261 HA3 0.12 0.12 0.49 -0.51 4.01 4.23 1oxpA1 LEU 262 H -0.15 0.16 -0.05 -0.55 8.37 7.78 1oxpA1 LEU 262 HA 0.01 0.20 0.54 -0.75 4.35 4.35 1oxpA1 LEU 262 HB2 -0.03 0.11 -0.05 -0.04 1.64 1.63 1oxpA1 LEU 262 HB3 -0.03 -0.14 0.13 -0.04 1.64 1.56 1oxpA1 LEU 262 HG -0.06 0.02 -0.10 -0.04 1.64 1.45 1oxpA1 LEU 262 HD13 -0.10 -0.04 -0.01 -0.04 0.93 0.74 1oxpA1 LEU 262 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.76 1oxpA1 TYR 263 H -0.15 0.31 -0.26 -0.55 8.29 7.64 1oxpA1 TYR 263 HA 0.02 -0.11 0.41 -0.75 4.56 4.13 1oxpA1 TYR 263 HB2 0.03 -0.01 0.11 -0.04 3.06 3.14 1oxpA1 TYR 263 HB3 0.03 0.04 -0.01 -0.04 2.98 2.99 1oxpA1 TYR 263 HD2 0.04 0.02 -0.03 -0.04 7.15 7.15 1oxpA1 TYR 263 HE2 0.08 0.14 0.14 -0.04 6.85 7.17 1oxpA1 GLY 264 H 0.17 0.18 -0.02 -0.55 8.43 8.22 1oxpA1 GLY 264 HA2 0.06 0.13 0.56 -0.51 4.01 4.26 1oxpA1 GLY 264 HA3 0.06 0.09 0.32 -0.51 4.01 3.97 1oxpA1 GLU 265 H 0.03 0.37 -0.21 -0.55 8.60 8.25 1oxpA1 GLU 265 HA -0.01 0.16 0.56 -0.75 4.29 4.24 1oxpA1 GLU 265 HB2 -0.02 0.18 0.09 -0.04 2.09 2.30 1oxpA1 GLU 265 HB3 -0.05 -0.17 -0.03 -0.04 1.99 1.69 1oxpA1 GLU 265 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 1oxpA1 GLU 265 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.23 1oxpA1 ARG 266 H 0.00 0.10 -0.14 -0.55 8.46 7.88 1oxpA1 ARG 266 HA -0.00 -0.05 0.34 -0.75 4.34 3.87 1oxpA1 ARG 266 HB2 -0.05 0.15 0.07 -0.04 1.90 2.03 1oxpA1 ARG 266 HB3 -0.03 -0.09 -0.14 -0.04 1.80 1.50 1oxpA1 ARG 266 HG2 -0.01 0.00 -0.70 -0.04 1.67 0.93 1oxpA1 ARG 266 HG3 -0.02 0.06 -0.16 -0.04 1.67 1.51 1oxpA1 ARG 266 HD2 0.03 0.23 0.14 -0.04 3.22 3.58 1oxpA1 ARG 266 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1oxpA1 ALA 267 H 0.02 0.09 0.10 -0.55 8.40 8.07 1oxpA1 ALA 267 HA -0.11 0.36 0.94 -0.75 4.34 4.77 1oxpA1 ALA 267 HB3 -0.16 -0.03 -0.17 -0.04 1.41 1.01 1oxpA1 GLY 268 H 0.18 0.50 0.30 -0.55 8.43 8.86 1oxpA1 GLY 268 HA2 0.37 0.02 0.40 -0.51 4.01 4.29 1oxpA1 GLY 268 HA3 0.18 -0.08 0.27 -0.51 4.01 3.87 1oxpA1 ALA 269 H 0.17 0.44 0.26 -0.55 8.40 8.73 1oxpA1 ALA 269 HA 0.25 0.19 0.62 -0.75 4.34 4.65 1oxpA1 ALA 269 HB3 0.14 0.03 -0.17 -0.04 1.41 1.37 1oxpA1 PHE 270 H 0.22 0.80 0.32 -0.55 8.34 9.12 1oxpA1 PHE 270 HA 0.04 0.28 1.10 -0.75 4.62 5.29 1oxpA1 PHE 270 HB2 0.07 -0.13 -0.01 -0.04 3.15 3.05 1oxpA1 PHE 270 HB3 0.04 0.02 0.07 -0.04 3.06 3.14 1oxpA1 PHE 270 HD2 -0.02 -0.05 -0.18 -0.04 7.28 6.98 1oxpA1 PHE 270 HE2 -0.41 -0.01 -0.16 -0.04 7.38 6.76 1oxpA1 PHE 270 HZ -0.02 0.05 -0.08 -0.04 7.32 7.23 1oxpA1 THR 271 H -0.58 0.53 0.31 -0.55 8.28 7.99 1oxpA1 THR 271 HA -0.30 0.42 1.09 -0.75 4.39 4.85 1oxpA1 THR 271 HB -0.21 -0.06 -0.01 -0.04 4.32 3.99 1oxpA1 THR 271 HG23 -0.06 -0.01 -0.31 -0.04 1.22 0.79 1oxpA1 VAL 272 H -0.22 0.63 0.34 -0.55 8.24 8.44 1oxpA1 VAL 272 HA -0.21 0.26 1.05 -0.75 4.13 4.48 1oxpA1 VAL 272 HB -0.14 -0.07 0.09 -0.04 2.12 1.96 1oxpA1 VAL 272 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 1oxpA1 VAL 272 HG23 -0.32 -0.00 -0.23 -0.04 0.95 0.36 1oxpA1 ILE 273 H -0.04 0.79 0.22 -0.55 8.25 8.67 1oxpA1 ILE 273 HA 0.03 0.12 0.85 -0.75 4.18 4.42 1oxpA1 ILE 273 HB 0.01 -0.08 0.25 -0.04 1.89 2.03 1oxpA1 ILE 273 HG12 -0.05 0.08 -0.06 -0.04 1.49 1.42 1oxpA1 ILE 273 HG13 -0.04 -0.06 0.02 -0.04 1.21 1.09 1oxpA1 ILE 273 HG23 0.02 0.03 -0.03 -0.04 0.93 0.90 1oxpA1 ILE 273 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 1oxpA1 CYS 274 H 0.02 0.64 0.27 -0.55 8.50 8.88 1oxpA1 CYS 274 HA 0.04 0.17 0.70 -0.75 4.58 4.74 1oxpA1 CYS 274 HB2 0.00 -0.06 -0.01 -0.04 2.97 2.86 1oxpA1 CYS 274 HB3 0.03 -0.06 0.03 -0.04 2.97 2.92 1oxpA1 ARG 275 H 0.02 0.05 0.14 -0.55 8.46 8.13 1oxpA1 ARG 275 HA 0.01 0.22 0.73 -0.75 4.34 4.54 1oxpA1 ARG 275 HB2 0.02 0.07 0.06 -0.04 1.90 2.02 1oxpA1 ARG 275 HB3 0.02 -0.08 0.12 -0.04 1.80 1.82 1oxpA1 ARG 275 HG2 0.00 0.01 0.13 -0.04 1.67 1.78 1oxpA1 ARG 275 HG3 0.01 0.06 0.04 -0.04 1.67 1.73 1oxpA1 ARG 275 HD2 0.01 -0.08 -0.08 -0.04 3.22 3.03 1oxpA1 ARG 275 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 1oxpA1 ASP 276 H -0.01 0.05 0.08 -0.55 8.40 7.97 1oxpA1 ASP 276 HA -0.02 0.29 0.80 -0.75 4.63 4.95 1oxpA1 ASP 276 HB2 -0.01 -0.08 0.03 -0.04 2.71 2.61 1oxpA1 ASP 276 HB3 -0.02 -0.37 0.06 -0.04 2.70 2.33 1oxpA1 ALA 277 H -0.03 0.19 0.18 -0.55 8.40 8.19 1oxpA1 ALA 277 HA -0.08 0.44 0.48 -0.75 4.34 4.43 1oxpA1 ALA 277 HB3 -0.06 0.06 0.09 -0.04 1.41 1.45 1oxpA1 GLU 278 H -0.03 0.03 0.03 -0.55 8.60 8.08 1oxpA1 GLU 278 HA -0.04 0.20 0.53 -0.75 4.29 4.23 1oxpA1 GLU 278 HB2 -0.02 0.08 0.08 -0.04 2.09 2.18 1oxpA1 GLU 278 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.01 1oxpA1 GLU 278 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.27 1oxpA1 GLU 278 HG3 -0.01 -0.02 -0.39 -0.04 2.34 1.88 1oxpA1 GLU 279 H -0.02 0.02 -0.24 -0.55 8.60 7.81 1oxpA1 GLU 279 HA -0.01 0.16 0.37 -0.75 4.29 4.06 1oxpA1 GLU 279 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 1oxpA1 GLU 279 HB3 -0.00 -0.10 0.09 -0.04 1.99 1.93 1oxpA1 GLU 279 HG2 0.02 0.04 -0.15 -0.04 2.34 2.20 1oxpA1 GLU 279 HG3 0.02 0.06 -0.00 -0.04 2.34 2.37 1oxpA1 ALA 280 H -0.04 0.28 -0.27 -0.55 8.40 7.83 1oxpA1 ALA 280 HA -0.06 0.02 0.24 -0.75 4.34 3.79 1oxpA1 ALA 280 HB3 -0.11 0.11 0.03 -0.04 1.41 1.40 1oxpA1 LYS 281 H -0.07 0.43 -0.33 -0.55 8.42 7.90 1oxpA1 LYS 281 HA -0.07 -0.00 0.32 -0.75 4.32 3.81 1oxpA1 LYS 281 HB2 -0.05 0.06 0.19 -0.04 1.87 2.04 1oxpA1 LYS 281 HB3 -0.04 -0.03 -0.14 -0.04 1.79 1.55 1oxpA1 LYS 281 HG2 -0.06 -0.06 0.11 -0.04 1.46 1.41 1oxpA1 LYS 281 HG3 -0.07 0.10 0.11 -0.04 1.46 1.56 1oxpA1 LYS 281 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1oxpA1 LYS 281 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 1oxpA1 LYS 281 HE2 -0.05 0.04 -0.00 -0.04 2.99 2.93 1oxpA1 LYS 281 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1oxpA1 ARG 282 H -0.04 0.27 -0.56 -0.55 8.46 7.58 1oxpA1 ARG 282 HA -0.03 0.07 0.73 -0.75 4.34 4.35 1oxpA1 ARG 282 HB2 -0.02 0.04 0.20 -0.04 1.90 2.07 1oxpA1 ARG 282 HB3 -0.04 -0.01 -0.03 -0.04 1.80 1.68 1oxpA1 ARG 282 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.64 1oxpA1 ARG 282 HG3 -0.02 0.07 -0.01 -0.04 1.67 1.67 1oxpA1 ARG 282 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1oxpA1 ARG 282 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1oxpA1 VAL 283 H -0.04 0.51 0.06 -0.55 8.24 8.22 1oxpA1 VAL 283 HA -0.03 0.08 0.45 -0.75 4.13 3.87 1oxpA1 VAL 283 HB -0.04 0.09 0.16 -0.04 2.12 2.28 1oxpA1 VAL 283 HG13 -0.10 -0.00 -0.13 -0.04 0.97 0.69 1oxpA1 VAL 283 HG23 0.06 0.04 -0.06 -0.04 0.95 0.95 1oxpA1 GLU 284 H -0.06 0.54 -0.05 -0.55 8.60 8.48 1oxpA1 GLU 284 HA -0.05 -0.01 0.34 -0.75 4.29 3.81 1oxpA1 GLU 284 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 1oxpA1 GLU 284 HB3 -0.06 0.15 0.13 -0.04 1.99 2.17 1oxpA1 GLU 284 HG2 -0.06 0.03 0.04 -0.04 2.34 2.30 1oxpA1 GLU 284 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.20 1oxpA1 SER 285 H -0.03 0.28 -0.36 -0.55 8.46 7.80 1oxpA1 SER 285 HA -0.01 0.01 0.29 -0.75 4.49 4.02 1oxpA1 SER 285 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 1oxpA1 SER 285 HB3 -0.02 0.06 0.13 -0.04 3.93 4.07 1oxpA1 GLN 286 H -0.02 0.30 -0.34 -0.55 8.47 7.86 1oxpA1 GLN 286 HA 0.09 0.03 0.46 -0.75 4.36 4.18 1oxpA1 GLN 286 HB2 -0.10 0.05 0.13 -0.04 2.15 2.19 1oxpA1 GLN 286 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 1oxpA1 GLN 286 HG2 -0.07 0.09 0.09 -0.04 2.40 2.47 1oxpA1 GLN 286 HG3 -0.34 0.01 0.03 -0.04 2.39 2.05 1oxpA1 GLN 286 HE21 0.08 -0.00 -0.01 -0.04 6.97 6.99 1oxpA1 GLN 286 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1oxpA1 LEU 287 H 0.02 0.56 -0.17 -0.55 8.37 8.23 1oxpA1 LEU 287 HA 0.10 0.04 0.42 -0.75 4.35 4.15 1oxpA1 LEU 287 HB2 -0.06 0.20 0.16 -0.04 1.64 1.90 1oxpA1 LEU 287 HB3 -0.02 -0.06 -0.06 -0.04 1.64 1.46 1oxpA1 LEU 287 HG -0.52 0.03 -0.08 -0.04 1.64 1.03 1oxpA1 LEU 287 HD13 -0.10 -0.03 -0.18 -0.04 0.93 0.57 1oxpA1 LEU 287 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.63 1oxpA1 LYS 288 H 0.01 0.52 -0.17 -0.55 8.42 8.23 1oxpA1 LYS 288 HA -0.01 0.02 0.41 -0.75 4.32 3.98 1oxpA1 LYS 288 HB2 0.00 0.30 0.21 -0.04 1.87 2.34 1oxpA1 LYS 288 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1oxpA1 LYS 288 HG2 -0.01 -0.12 -0.08 -0.04 1.46 1.22 1oxpA1 LYS 288 HG3 -0.01 0.18 -0.01 -0.04 1.46 1.58 1oxpA1 LYS 288 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 1oxpA1 LYS 288 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1oxpA1 LYS 288 HE2 -0.01 -0.16 0.05 -0.04 2.99 2.84 1oxpA1 LYS 288 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1oxpA1 ILE 289 H 0.04 0.43 -0.02 -0.55 8.25 8.15 1oxpA1 ILE 289 HA 0.01 0.01 0.48 -0.75 4.18 3.93 1oxpA1 ILE 289 HB 0.09 0.05 0.16 -0.04 1.89 2.15 1oxpA1 ILE 289 HG12 0.03 -0.02 0.04 -0.04 1.49 1.50 1oxpA1 ILE 289 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 1oxpA1 ILE 289 HG23 0.08 0.01 -0.16 -0.04 0.93 0.81 1oxpA1 ILE 289 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 1oxpA1 LEU 290 H 0.09 0.31 -0.45 -0.55 8.37 7.76 1oxpA1 LEU 290 HA 0.04 0.06 0.50 -0.75 4.35 4.20 1oxpA1 LEU 290 HB2 0.21 0.27 0.18 -0.04 1.64 2.27 1oxpA1 LEU 290 HB3 0.12 0.10 0.10 -0.04 1.64 1.92 1oxpA1 LEU 290 HG 0.21 0.01 -0.03 -0.04 1.64 1.78 1oxpA1 LEU 290 HD13 0.16 -0.04 -0.12 -0.04 0.93 0.89 1oxpA1 LEU 290 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 1oxpA1 ILE 291 H -0.02 0.34 -0.11 -0.55 8.25 7.91 1oxpA1 ILE 291 HA -0.18 0.02 0.46 -0.75 4.18 3.73 1oxpA1 ILE 291 HB -0.10 0.04 0.06 -0.04 1.89 1.85 1oxpA1 ILE 291 HG12 -0.04 -0.11 -0.04 -0.04 1.49 1.26 1oxpA1 ILE 291 HG13 -0.01 0.17 0.01 -0.04 1.21 1.34 1oxpA1 ILE 291 HG23 -0.43 0.00 -0.18 -0.04 0.93 0.27 1oxpA1 ILE 291 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 1oxpA1 ARG 292 H -0.08 0.50 -0.12 -0.55 8.46 8.21 1oxpA1 ARG 292 HA -0.15 0.02 0.55 -0.75 4.34 4.00 1oxpA1 ARG 292 HB2 -0.07 0.09 0.20 -0.04 1.90 2.09 1oxpA1 ARG 292 HB3 -0.05 0.16 0.17 -0.04 1.80 2.04 1oxpA1 ARG 292 HG2 -0.05 -0.05 0.06 -0.04 1.67 1.58 1oxpA1 ARG 292 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 1oxpA1 ARG 292 HD2 -0.08 -0.05 0.04 -0.04 3.22 3.08 1oxpA1 ARG 292 HD3 -0.09 0.04 0.11 -0.04 3.22 3.24 1oxpA1 PRO 293 HA -0.05 0.08 0.49 -0.51 4.44 4.44 1oxpA1 PRO 293 HB2 -0.03 0.05 0.07 -0.04 2.28 2.33 1oxpA1 PRO 293 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.03 1oxpA1 PRO 293 HG2 -0.02 0.07 0.07 -0.04 2.03 2.11 1oxpA1 PRO 293 HG3 -0.03 -0.05 0.05 -0.04 2.03 1.96 1oxpA1 PRO 293 HD2 -0.05 0.28 -0.39 -0.04 3.68 3.48 1oxpA1 PRO 293 HD3 -0.05 0.13 0.02 -0.04 3.65 3.72 1oxpA1 MET 294 H -0.15 0.17 -0.88 -0.55 8.47 7.07 1oxpA1 MET 294 HA -0.02 0.11 0.69 -0.75 4.52 4.55 1oxpA1 MET 294 HB2 -0.32 0.22 0.14 -0.04 2.15 2.15 1oxpA1 MET 294 HB3 0.00 -0.12 -0.05 -0.04 2.03 1.82 1oxpA1 MET 294 HG2 -0.01 -0.06 -0.03 -0.04 2.63 2.49 1oxpA1 MET 294 HG3 -0.06 0.33 -0.01 -0.04 2.56 2.78 1oxpA1 MET 294 HE3 0.08 -0.04 -0.08 -0.04 2.10 2.02 1oxpA1 TYR 295 H -0.47 0.28 0.14 -0.55 8.29 7.69 1oxpA1 TYR 295 HA -0.02 0.12 0.47 -0.75 4.56 4.37 1oxpA1 TYR 295 HB2 -0.02 -0.02 0.20 -0.04 3.06 3.18 1oxpA1 TYR 295 HB3 -0.01 0.08 -0.01 -0.04 2.98 3.00 1oxpA1 TYR 295 HD2 -0.02 0.17 -0.33 -0.04 7.15 6.93 1oxpA1 TYR 295 HE2 -0.00 -0.04 -0.24 -0.04 6.85 6.53 1oxpA1 SER 296 H -0.20 0.25 0.20 -0.55 8.46 8.17 1oxpA1 SER 296 HA -0.16 0.06 0.58 -0.75 4.49 4.21 1oxpA1 SER 296 HB2 -0.11 0.02 0.03 -0.04 3.95 3.85 1oxpA1 SER 296 HB3 -0.12 0.07 -0.05 -0.04 3.93 3.80 1oxpA1 ASN 297 H 0.07 1.03 0.49 -0.55 8.53 9.57 1oxpA1 ASN 297 HA 0.05 0.12 0.42 -0.75 4.76 4.60 1oxpA1 ASN 297 HB2 0.00 0.08 0.06 -0.04 2.88 2.98 1oxpA1 ASN 297 HB3 -0.07 0.07 -0.00 -0.04 2.79 2.75 1oxpA1 ASN 297 HD21 -0.19 -0.07 -0.00 -0.04 7.03 6.72 1oxpA1 ASN 297 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 1oxpA1 PRO 298 HA -0.00 0.20 0.71 -0.51 4.44 4.83 1oxpA1 PRO 298 HB2 -0.04 0.00 -0.13 -0.04 2.28 2.08 1oxpA1 PRO 298 HB3 0.13 0.02 -0.12 -0.04 2.02 2.01 1oxpA1 PRO 298 HG2 0.03 -0.14 -0.13 -0.04 2.03 1.75 1oxpA1 PRO 298 HG3 0.13 0.16 -0.17 -0.04 2.03 2.11 1oxpA1 PRO 298 HD2 0.06 0.04 0.11 -0.04 3.68 3.85 1oxpA1 PRO 298 HD3 0.13 0.33 0.12 -0.04 3.65 4.18 1oxpA1 PRO 299 HA -0.04 -0.04 0.58 -0.51 4.44 4.43 1oxpA1 PRO 299 HB2 -0.07 0.03 0.14 -0.04 2.28 2.34 1oxpA1 PRO 299 HB3 -0.06 0.06 0.14 -0.04 2.02 2.12 1oxpA1 PRO 299 HG2 -0.12 0.14 0.24 -0.04 2.03 2.25 1oxpA1 PRO 299 HG3 -0.12 0.03 0.13 -0.04 2.03 2.02 1oxpA1 PRO 299 HD2 -0.16 0.04 0.10 -0.04 3.68 3.62 1oxpA1 PRO 299 HD3 -0.20 0.20 0.19 -0.04 3.65 3.79 1oxpA1 MET 300 H -0.03 0.23 0.26 -0.55 8.47 8.38 1oxpA1 MET 300 HA -0.10 0.01 0.31 -0.75 4.52 3.99 1oxpA1 MET 300 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.11 1oxpA1 MET 300 HB3 -0.01 0.13 0.13 -0.04 2.03 2.24 1oxpA1 MET 300 HG2 -0.03 -0.08 0.05 -0.04 2.63 2.53 1oxpA1 MET 300 HG3 -0.04 -0.02 -0.21 -0.04 2.56 2.25 1oxpA1 MET 300 HE3 -0.00 0.01 -0.09 -0.04 2.10 1.97 1oxpA1 ASN 301 H -0.07 0.15 -0.10 -0.55 8.53 7.97 1oxpA1 ASN 301 HA -0.07 0.10 0.39 -0.75 4.76 4.42 1oxpA1 ASN 301 HB2 -0.05 0.06 0.11 -0.04 2.88 2.97 1oxpA1 ASN 301 HB3 -0.06 -0.01 0.09 -0.04 2.79 2.77 1oxpA1 ASN 301 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 1oxpA1 ASN 301 HD22 -0.04 0.00 -0.03 -0.04 7.74 7.63 1oxpA1 GLY 302 H -0.11 0.32 -0.08 -0.55 8.43 8.02 1oxpA1 GLY 302 HA2 -0.12 0.00 0.31 -0.51 4.01 3.69 1oxpA1 GLY 302 HA3 -0.15 0.10 0.06 -0.51 4.01 3.51 1oxpA1 ALA 303 H -0.32 0.35 -0.31 -0.55 8.40 7.56 1oxpA1 ALA 303 HA -1.01 -0.02 0.37 -0.75 4.34 2.92 1oxpA1 ALA 303 HB3 -0.49 0.07 0.03 -0.04 1.41 0.98 1oxpA1 ARG 304 H -0.17 0.53 -0.17 -0.55 8.46 8.09 1oxpA1 ARG 304 HA -0.07 -0.00 0.51 -0.75 4.34 4.02 1oxpA1 ARG 304 HB2 -0.08 0.26 0.23 -0.04 1.90 2.27 1oxpA1 ARG 304 HB3 -0.06 -0.05 -0.03 -0.04 1.80 1.62 1oxpA1 ARG 304 HG2 -0.06 -0.14 0.02 -0.04 1.67 1.45 1oxpA1 ARG 304 HG3 -0.07 0.17 -0.03 -0.04 1.67 1.70 1oxpA1 ARG 304 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1oxpA1 ARG 304 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.08 1oxpA1 ILE 305 H -0.12 0.51 0.01 -0.55 8.25 8.11 1oxpA1 ILE 305 HA -0.08 0.07 0.38 -0.75 4.18 3.79 1oxpA1 ILE 305 HB -0.12 0.04 0.16 -0.04 1.89 1.93 1oxpA1 ILE 305 HG12 -0.06 0.01 -0.07 -0.04 1.49 1.32 1oxpA1 ILE 305 HG13 -0.08 0.14 -0.04 -0.04 1.21 1.19 1oxpA1 ILE 305 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1oxpA1 ILE 305 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.67 1oxpA1 ALA 306 H -0.17 0.55 -0.04 -0.55 8.40 8.19 1oxpA1 ALA 306 HA -0.31 -0.02 0.26 -0.75 4.34 3.52 1oxpA1 ALA 306 HB3 -0.34 0.00 -0.01 -0.04 1.41 1.02 1oxpA1 SER 307 H -0.04 0.39 -0.41 -0.55 8.46 7.85 1oxpA1 SER 307 HA -0.06 0.02 0.49 -0.75 4.49 4.19 1oxpA1 SER 307 HB2 0.10 -0.10 -0.11 -0.04 3.95 3.80 1oxpA1 SER 307 HB3 0.07 0.54 0.22 -0.04 3.93 4.72 1oxpA1 LEU 308 H -0.07 0.51 -0.25 -0.55 8.37 8.01 1oxpA1 LEU 308 HA -0.04 0.04 0.41 -0.75 4.35 4.00 1oxpA1 LEU 308 HB2 -0.05 0.21 0.18 -0.04 1.64 1.94 1oxpA1 LEU 308 HB3 -0.06 0.05 0.14 -0.04 1.64 1.73 1oxpA1 LEU 308 HG -0.03 -0.06 -0.01 -0.04 1.64 1.49 1oxpA1 LEU 308 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1oxpA1 LEU 308 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1oxpA1 ILE 309 H -0.13 0.43 -0.17 -0.55 8.25 7.83 1oxpA1 ILE 309 HA -0.07 -0.03 0.46 -0.75 4.18 3.78 1oxpA1 ILE 309 HB -0.31 0.05 0.07 -0.04 1.89 1.66 1oxpA1 ILE 309 HG12 -0.08 -0.03 -0.08 -0.04 1.49 1.25 1oxpA1 ILE 309 HG13 -0.12 0.09 -0.05 -0.04 1.21 1.10 1oxpA1 ILE 309 HG23 -0.45 -0.00 -0.26 -0.04 0.93 0.18 1oxpA1 ILE 309 HD13 -0.17 -0.03 -0.31 -0.04 0.88 0.34 1oxpA1 LEU 310 H -0.21 0.74 0.01 -0.55 8.37 8.36 1oxpA1 LEU 310 HA -0.07 -0.01 0.39 -0.75 4.35 3.90 1oxpA1 LEU 310 HB2 -0.14 0.05 0.09 -0.04 1.64 1.60 1oxpA1 LEU 310 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.47 1oxpA1 LEU 310 HG -0.39 0.14 0.01 -0.04 1.64 1.36 1oxpA1 LEU 310 HD13 -0.20 0.01 -0.22 -0.04 0.93 0.49 1oxpA1 LEU 310 HD23 -0.38 -0.03 -0.07 -0.04 0.89 0.37 1oxpA1 ASN 311 H -0.06 0.42 -0.41 -0.55 8.53 7.95 1oxpA1 ASN 311 HA -0.01 0.13 0.75 -0.75 4.76 4.89 1oxpA1 ASN 311 HB2 -0.02 0.26 0.11 -0.04 2.88 3.19 1oxpA1 ASN 311 HB3 -0.01 -0.06 0.17 -0.04 2.79 2.86 1oxpA1 ASN 311 HD21 -0.00 0.08 0.01 -0.04 7.03 7.07 1oxpA1 ASN 311 HD22 -0.01 0.13 -0.02 -0.04 7.74 7.80 1oxpA1 THR 312 H -0.01 0.35 -0.41 -0.55 8.28 7.66 1oxpA1 THR 312 HA 0.00 0.25 1.03 -0.75 4.39 4.92 1oxpA1 THR 312 HB -0.01 -0.06 0.22 -0.04 4.32 4.43 1oxpA1 THR 312 HG23 0.00 -0.08 -0.00 -0.04 1.22 1.10 1oxpA1 PRO 313 HA 0.02 0.09 0.38 -0.51 4.44 4.42 1oxpA1 PRO 313 HB2 0.01 -0.08 0.12 -0.04 2.28 2.29 1oxpA1 PRO 313 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1oxpA1 PRO 313 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1oxpA1 PRO 313 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 1oxpA1 PRO 313 HD2 0.01 0.14 0.24 -0.04 3.68 4.03 1oxpA1 PRO 313 HD3 0.01 0.26 -0.06 -0.04 3.65 3.82 1oxpA1 GLU 314 H 0.02 0.14 -0.18 -0.55 8.60 8.03 1oxpA1 GLU 314 HA 0.03 0.05 0.37 -0.75 4.29 3.98 1oxpA1 GLU 314 HB2 0.02 0.03 -0.01 -0.04 2.09 2.08 1oxpA1 GLU 314 HB3 0.02 0.01 0.03 -0.04 1.99 2.02 1oxpA1 GLU 314 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1oxpA1 GLU 314 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 1oxpA1 LEU 315 H 0.02 0.22 -0.14 -0.55 8.37 7.92 1oxpA1 LEU 315 HA 0.04 -0.06 0.61 -0.75 4.35 4.20 1oxpA1 LEU 315 HB2 0.00 0.14 0.28 -0.04 1.64 2.02 1oxpA1 LEU 315 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 1oxpA1 LEU 315 HG 0.01 -0.07 -0.03 -0.04 1.64 1.50 1oxpA1 LEU 315 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.79 1oxpA1 LEU 315 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1oxpA1 ARG 316 H 0.06 0.74 0.01 -0.55 8.46 8.72 1oxpA1 ARG 316 HA 0.28 -0.07 0.28 -0.75 4.34 4.07 1oxpA1 ARG 316 HB2 0.10 0.19 0.06 -0.04 1.90 2.21 1oxpA1 ARG 316 HB3 0.08 0.09 0.04 -0.04 1.80 1.97 1oxpA1 ARG 316 HG2 0.18 -0.09 -0.29 -0.04 1.67 1.43 1oxpA1 ARG 316 HG3 0.36 -0.07 -0.01 -0.04 1.67 1.91 1oxpA1 ARG 316 HD2 0.07 0.04 -0.04 -0.04 3.22 3.25 1oxpA1 ARG 316 HD3 0.07 -0.09 -0.05 -0.04 3.22 3.11 1oxpA1 LYS 317 H 0.07 0.50 -0.18 -0.55 8.42 8.26 1oxpA1 LYS 317 HA 0.03 0.01 0.38 -0.75 4.32 3.99 1oxpA1 LYS 317 HB2 0.04 0.05 0.18 -0.04 1.87 2.10 1oxpA1 LYS 317 HB3 0.02 -0.04 -0.07 -0.04 1.79 1.66 1oxpA1 LYS 317 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1oxpA1 LYS 317 HG3 0.02 0.11 -0.01 -0.04 1.46 1.54 1oxpA1 LYS 317 HD2 0.02 -0.10 -0.02 -0.04 1.69 1.54 1oxpA1 LYS 317 HD3 0.02 0.02 0.04 -0.04 1.68 1.71 1oxpA1 LYS 317 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1oxpA1 LYS 317 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1oxpA1 GLU 318 H 0.07 0.63 -0.05 -0.55 8.60 8.70 1oxpA1 GLU 318 HA 0.04 0.02 0.45 -0.75 4.29 4.04 1oxpA1 GLU 318 HB2 0.05 0.06 0.17 -0.04 2.09 2.32 1oxpA1 GLU 318 HB3 0.08 0.14 0.24 -0.04 1.99 2.40 1oxpA1 GLU 318 HG2 0.08 -0.13 -0.11 -0.04 2.34 2.15 1oxpA1 GLU 318 HG3 0.06 -0.05 0.11 -0.04 2.34 2.41 1oxpA1 TRP 319 H 0.24 0.59 -0.19 -0.55 7.97 8.06 1oxpA1 TRP 319 HA -0.03 -0.13 0.35 -0.75 4.62 4.06 1oxpA1 TRP 319 HB2 -0.02 -0.02 0.04 -0.04 3.23 3.19 1oxpA1 TRP 319 HB3 -0.02 0.28 0.16 -0.04 3.23 3.61 1oxpA1 TRP 319 HD1 -0.03 -0.11 0.06 -0.04 7.22 7.10 1oxpA1 TRP 319 HE1 -0.02 0.33 0.01 -0.04 10.20 10.48 1oxpA1 TRP 319 HE3 -0.02 0.09 -0.04 -0.04 7.59 7.58 1oxpA1 TRP 319 HZ2 0.01 -0.04 -0.11 -0.04 7.44 7.26 1oxpA1 TRP 319 HZ3 -0.01 0.02 -0.05 -0.04 7.13 7.04 1oxpA1 TRP 319 HH2 0.01 -0.01 -0.07 -0.04 7.19 7.08 1oxpA1 LEU 320 H -0.03 0.58 -0.09 -0.55 8.37 8.28 1oxpA1 LEU 320 HA -0.58 -0.03 0.65 -0.75 4.35 3.63 1oxpA1 LEU 320 HB2 -0.13 0.14 0.19 -0.04 1.64 1.80 1oxpA1 LEU 320 HB3 -0.23 -0.06 0.13 -0.04 1.64 1.43 1oxpA1 LEU 320 HG -0.32 0.09 0.03 -0.04 1.64 1.41 1oxpA1 LEU 320 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1oxpA1 LEU 320 HD23 -0.72 -0.04 0.03 -0.04 0.89 0.11 1oxpA1 VAL 321 H -0.07 0.47 -0.14 -0.55 8.24 7.95 1oxpA1 VAL 321 HA -0.08 0.05 0.54 -0.75 4.13 3.90 1oxpA1 VAL 321 HB -0.01 0.10 0.29 -0.04 2.12 2.46 1oxpA1 VAL 321 HG13 -0.00 -0.02 0.00 -0.04 0.97 0.91 1oxpA1 VAL 321 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 1oxpA1 GLU 322 H -0.04 0.66 0.05 -0.55 8.60 8.72 1oxpA1 GLU 322 HA 0.01 0.03 0.56 -0.75 4.29 4.13 1oxpA1 GLU 322 HB2 0.06 0.19 0.14 -0.04 2.09 2.44 1oxpA1 GLU 322 HB3 0.09 -0.05 0.11 -0.04 1.99 2.09 1oxpA1 GLU 322 HG2 0.11 0.01 0.09 -0.04 2.34 2.52 1oxpA1 GLU 322 HG3 0.07 0.13 0.09 -0.04 2.34 2.58 1oxpA1 VAL 323 H -0.30 0.40 -0.19 -0.55 8.24 7.60 1oxpA1 VAL 323 HA -0.33 0.05 0.62 -0.75 4.13 3.71 1oxpA1 VAL 323 HB -0.66 0.06 0.15 -0.04 2.12 1.62 1oxpA1 VAL 323 HG13 -0.56 -0.01 0.05 -0.04 0.97 0.41 1oxpA1 VAL 323 HG23 -0.76 0.07 0.07 -0.04 0.95 0.29 1oxpA1 LYS 324 H -0.21 0.15 -0.33 -0.55 8.42 7.47 1oxpA1 LYS 324 HA -0.17 0.08 0.82 -0.75 4.32 4.29 1oxpA1 LYS 324 HB2 -0.13 0.25 0.40 -0.04 1.87 2.35 1oxpA1 LYS 324 HB3 -0.09 -0.08 0.11 -0.04 1.79 1.68 1oxpA1 LYS 324 HG2 -0.20 0.09 0.21 -0.04 1.46 1.52 1oxpA1 LYS 324 HG3 -0.13 -0.10 0.14 -0.04 1.46 1.32 1oxpA1 LYS 324 HD2 -0.11 -0.14 0.29 -0.04 1.69 1.69 1oxpA1 LYS 324 HD3 -0.11 0.00 0.07 -0.04 1.68 1.60 1oxpA1 LYS 324 HE2 -0.07 -0.01 0.06 -0.04 2.99 2.93 1oxpA1 LYS 324 HE3 -0.06 -0.04 0.06 -0.04 2.99 2.91 1oxpA1 GLY 325 H -0.08 0.31 0.08 -0.55 8.43 8.19 1oxpA1 GLY 325 HA2 -0.02 0.07 0.47 -0.51 4.01 4.02 1oxpA1 GLY 325 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 1oxpA1 MET 326 H -0.14 0.25 -0.29 -0.55 8.47 7.74 1oxpA1 MET 326 HA -0.09 0.06 0.43 -0.75 4.52 4.17 1oxpA1 MET 326 HB2 -0.37 0.06 0.07 -0.04 2.15 1.87 1oxpA1 MET 326 HB3 -0.34 -0.01 0.00 -0.04 2.03 1.64 1oxpA1 MET 326 HG2 -0.66 -0.05 0.02 -0.04 2.63 1.91 1oxpA1 MET 326 HG3 -0.14 0.28 0.17 -0.04 2.56 2.83 1oxpA1 MET 326 HE3 -0.11 0.03 0.04 -0.04 2.10 2.02 1oxpA1 ALA 327 H -0.17 0.28 -0.26 -0.55 8.40 7.69 1oxpA1 ALA 327 HA 0.15 0.06 0.41 -0.75 4.34 4.20 1oxpA1 ALA 327 HB3 -0.12 0.06 0.09 -0.04 1.41 1.40 1oxpA1 ASP 328 H -0.02 0.41 -0.21 -0.55 8.40 8.03 1oxpA1 ASP 328 HA 0.01 0.07 0.40 -0.75 4.63 4.35 1oxpA1 ASP 328 HB2 0.00 0.14 0.18 -0.04 2.71 2.99 1oxpA1 ASP 328 HB3 0.01 -0.04 -0.06 -0.04 2.70 2.57 1oxpA1 ARG 329 H 0.06 0.47 -0.05 -0.55 8.46 8.38 1oxpA1 ARG 329 HA 0.05 -0.02 0.45 -0.75 4.34 4.06 1oxpA1 ARG 329 HB2 0.09 0.04 0.19 -0.04 1.90 2.17 1oxpA1 ARG 329 HB3 0.23 0.09 0.17 -0.04 1.80 2.24 1oxpA1 ARG 329 HG2 0.05 0.06 -0.04 -0.04 1.67 1.70 1oxpA1 ARG 329 HG3 0.03 -0.08 0.09 -0.04 1.67 1.66 1oxpA1 ARG 329 HD2 -0.04 -0.18 0.04 -0.04 3.22 2.99 1oxpA1 ARG 329 HD3 0.16 -0.04 0.05 -0.04 3.22 3.35 1oxpA1 ILE 330 H 0.16 0.47 -0.27 -0.55 8.25 8.05 1oxpA1 ILE 330 HA 0.09 0.07 0.31 -0.75 4.18 3.90 1oxpA1 ILE 330 HB 0.13 0.13 0.08 -0.04 1.89 2.20 1oxpA1 ILE 330 HG12 0.20 -0.04 -0.00 -0.04 1.49 1.61 1oxpA1 ILE 330 HG13 0.31 0.28 0.15 -0.04 1.21 1.91 1oxpA1 ILE 330 HG23 0.04 0.03 -0.11 -0.04 0.93 0.85 1oxpA1 ILE 330 HD13 0.23 -0.06 -0.12 -0.04 0.88 0.89 1oxpA1 ILE 331 H 0.06 0.33 -0.33 -0.55 8.25 7.76 1oxpA1 ILE 331 HA 0.04 0.06 0.57 -0.75 4.18 4.09 1oxpA1 ILE 331 HB 0.03 0.13 0.29 -0.04 1.89 2.30 1oxpA1 ILE 331 HG12 0.04 0.02 0.10 -0.04 1.49 1.61 1oxpA1 ILE 331 HG13 0.05 0.05 0.08 -0.04 1.21 1.35 1oxpA1 ILE 331 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 1oxpA1 ILE 331 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.82 1oxpA1 SER 332 H 0.03 0.55 0.07 -0.55 8.46 8.56 1oxpA1 SER 332 HA 0.01 -0.00 0.43 -0.75 4.49 4.17 1oxpA1 SER 332 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1oxpA1 SER 332 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1oxpA1 MET 333 H 0.02 0.56 -0.26 -0.55 8.47 8.25 1oxpA1 MET 333 HA -0.01 -0.05 0.33 -0.75 4.52 4.03 1oxpA1 MET 333 HB2 0.01 0.20 0.12 -0.04 2.15 2.44 1oxpA1 MET 333 HB3 -0.01 -0.08 -0.01 -0.04 2.03 1.88 1oxpA1 MET 333 HG2 0.01 0.11 0.02 -0.04 2.63 2.73 1oxpA1 MET 333 HG3 -0.02 0.30 -0.04 -0.04 2.56 2.77 1oxpA1 MET 333 HE3 -0.01 -0.04 -0.12 -0.04 2.10 1.89 1oxpA1 ARG 334 H 0.02 0.47 -0.15 -0.55 8.46 8.24 1oxpA1 ARG 334 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1oxpA1 ARG 334 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 1oxpA1 ARG 334 HB3 0.03 0.01 -0.09 -0.04 1.80 1.70 1oxpA1 ARG 334 HG2 0.03 -0.11 0.02 -0.04 1.67 1.57 1oxpA1 ARG 334 HG3 0.03 0.27 0.12 -0.04 1.67 2.05 1oxpA1 ARG 334 HD2 0.04 -0.08 0.07 -0.04 3.22 3.21 1oxpA1 ARG 334 HD3 0.05 0.22 0.19 -0.04 3.22 3.64 1oxpA1 THR 335 H 0.01 0.59 -0.07 -0.55 8.28 8.26 1oxpA1 THR 335 HA 0.01 -0.02 0.35 -0.75 4.39 3.98 1oxpA1 THR 335 HB 0.00 0.31 0.28 -0.04 4.32 4.87 1oxpA1 THR 335 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.04 1oxpA1 GLN 336 H -0.01 0.68 -0.02 -0.55 8.47 8.58 1oxpA1 GLN 336 HA -0.02 -0.04 0.38 -0.75 4.36 3.93 1oxpA1 GLN 336 HB2 -0.01 0.15 0.09 -0.04 2.15 2.33 1oxpA1 GLN 336 HB3 -0.02 -0.08 -0.08 -0.04 2.02 1.80 1oxpA1 GLN 336 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 1oxpA1 GLN 336 HG3 -0.01 0.07 0.08 -0.04 2.39 2.49 1oxpA1 GLN 336 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.86 1oxpA1 GLN 336 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1oxpA1 LEU 337 H -0.03 0.50 -0.58 -0.55 8.37 7.72 1oxpA1 LEU 337 HA -0.09 0.00 0.50 -0.75 4.35 4.01 1oxpA1 LEU 337 HB2 -0.07 0.08 0.11 -0.04 1.64 1.73 1oxpA1 LEU 337 HB3 -0.07 0.15 0.21 -0.04 1.64 1.89 1oxpA1 LEU 337 HG -0.24 -0.03 -0.23 -0.04 1.64 1.09 1oxpA1 LEU 337 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.69 1oxpA1 LEU 337 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 1oxpA1 VAL 338 H -0.04 0.61 0.01 -0.55 8.24 8.27 1oxpA1 VAL 338 HA -0.04 -0.03 0.36 -0.75 4.13 3.67 1oxpA1 VAL 338 HB 0.01 0.22 0.20 -0.04 2.12 2.51 1oxpA1 VAL 338 HG13 0.11 -0.04 -0.09 -0.04 0.97 0.90 1oxpA1 VAL 338 HG23 0.04 0.07 0.04 -0.04 0.95 1.06 1oxpA1 SER 339 H -0.02 0.44 -0.29 -0.55 8.46 8.04 1oxpA1 SER 339 HA -0.00 -0.00 0.37 -0.75 4.49 4.10 1oxpA1 SER 339 HB2 -0.01 0.04 0.04 -0.04 3.95 3.99 1oxpA1 SER 339 HB3 -0.02 0.17 0.14 -0.04 3.93 4.18 1oxpA1 ASN 340 H -0.06 0.58 -0.08 -0.55 8.53 8.43 1oxpA1 ASN 340 HA -0.04 -0.00 0.42 -0.75 4.76 4.38 1oxpA1 ASN 340 HB2 -0.09 0.18 0.18 -0.04 2.88 3.11 1oxpA1 ASN 340 HB3 -0.06 -0.07 0.02 -0.04 2.79 2.64 1oxpA1 ASN 340 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1oxpA1 ASN 340 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 1oxpA1 LEU 341 H -0.13 0.60 -0.26 -0.55 8.37 8.03 1oxpA1 LEU 341 HA -0.20 -0.00 0.36 -0.75 4.35 3.75 1oxpA1 LEU 341 HB2 -0.18 0.22 0.21 -0.04 1.64 1.85 1oxpA1 LEU 341 HB3 -0.31 -0.06 -0.01 -0.04 1.64 1.22 1oxpA1 LEU 341 HG -0.38 0.12 0.01 -0.04 1.64 1.35 1oxpA1 LEU 341 HD13 -0.98 -0.05 -0.20 -0.04 0.93 -0.34 1oxpA1 LEU 341 HD23 -0.74 -0.01 -0.03 -0.04 0.89 0.06 1oxpA1 LYS 342 H -0.01 0.61 -0.11 -0.55 8.42 8.36 1oxpA1 LYS 342 HA 0.03 0.09 0.40 -0.75 4.32 4.08 1oxpA1 LYS 342 HB2 0.01 0.11 0.12 -0.04 1.87 2.06 1oxpA1 LYS 342 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 1oxpA1 LYS 342 HG2 0.11 -0.02 0.07 -0.04 1.46 1.57 1oxpA1 LYS 342 HG3 0.05 0.16 0.06 -0.04 1.46 1.69 1oxpA1 LYS 342 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1oxpA1 LYS 342 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1oxpA1 LYS 342 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1oxpA1 LYS 342 HE3 0.09 -0.05 -0.03 -0.04 2.99 2.97 1oxpA1 LYS 343 H -0.04 0.49 -0.14 -0.55 8.42 8.18 1oxpA1 LYS 343 HA -0.03 0.01 0.43 -0.75 4.32 3.99 1oxpA1 LYS 343 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 1oxpA1 LYS 343 HB3 -0.03 0.01 0.19 -0.04 1.79 1.91 1oxpA1 LYS 343 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1oxpA1 LYS 343 HG3 -0.02 -0.07 -0.02 -0.04 1.46 1.31 1oxpA1 LYS 343 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 1oxpA1 LYS 343 HD3 -0.03 0.08 -0.75 -0.04 1.68 0.94 1oxpA1 LYS 343 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1oxpA1 LYS 343 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1oxpA1 GLU 344 H -0.10 0.59 -0.24 -0.55 8.60 8.30 1oxpA1 GLU 344 HA -0.04 0.03 0.53 -0.75 4.29 4.05 1oxpA1 GLU 344 HB2 -0.22 0.09 0.04 -0.04 2.09 1.96 1oxpA1 GLU 344 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.89 1oxpA1 GLU 344 HG2 -0.05 0.17 -0.08 -0.04 2.34 2.33 1oxpA1 GLU 344 HG3 -0.01 -0.14 -0.31 -0.04 2.34 1.84 1oxpA1 GLY 345 H -0.14 0.20 -0.46 -0.55 8.43 7.48 1oxpA1 GLY 345 HA2 -0.07 0.11 0.23 -0.51 4.01 3.78 1oxpA1 GLY 345 HA3 -0.10 0.04 0.66 -0.51 4.01 4.11 1oxpA1 SER 346 H -0.16 0.63 0.18 -0.55 8.46 8.57 1oxpA1 SER 346 HA 0.08 -0.02 0.31 -0.75 4.49 4.11 1oxpA1 SER 346 HB2 0.06 0.11 -0.00 -0.04 3.95 4.08 1oxpA1 SER 346 HB3 0.38 -0.01 -0.17 -0.04 3.93 4.09 1oxpA1 SER 347 H 0.09 0.10 0.19 -0.55 8.46 8.30 1oxpA1 SER 347 HA -0.06 0.13 0.56 -0.75 4.49 4.37 1oxpA1 SER 347 HB2 -0.09 0.05 0.14 -0.04 3.95 4.02 1oxpA1 SER 347 HB3 -0.54 -0.02 0.01 -0.04 3.93 3.34 1oxpA1 HIS 348 H 0.15 -0.02 -0.13 -0.55 8.41 7.86 1oxpA1 HIS 348 HA -0.15 0.13 0.64 -0.75 4.63 4.49 1oxpA1 HIS 348 HB2 -0.34 0.00 -0.05 -0.04 3.26 2.84 1oxpA1 HIS 348 HB3 -0.48 0.01 0.08 -0.04 3.20 2.77 1oxpA1 HIS 348 HD2 -0.09 -0.01 -0.00 -0.04 6.97 6.82 1oxpA1 HIS 348 HE1 0.08 0.26 0.04 -0.04 7.75 8.09 1oxpA1 ASN 349 H -0.23 0.15 0.14 -0.55 8.53 8.05 1oxpA1 ASN 349 HA -0.09 0.07 0.64 -0.75 4.76 4.63 1oxpA1 ASN 349 HB2 -0.08 0.09 0.12 -0.04 2.88 2.96 1oxpA1 ASN 349 HB3 -0.14 0.02 0.25 -0.04 2.79 2.89 1oxpA1 ASN 349 HD21 -0.02 0.00 0.02 -0.04 7.03 7.00 1oxpA1 ASN 349 HD22 -0.05 0.05 0.05 -0.04 7.74 7.75 1oxpA1 TRP 350 H 0.07 0.26 0.08 -0.55 7.97 7.83 1oxpA1 TRP 350 HA -0.15 0.24 0.83 -0.75 4.62 4.79 1oxpA1 TRP 350 HB2 -0.05 0.05 0.07 -0.04 3.23 3.26 1oxpA1 TRP 350 HB3 -0.13 -0.05 0.17 -0.04 3.23 3.18 1oxpA1 TRP 350 HD1 0.01 0.12 -0.16 -0.04 7.22 7.15 1oxpA1 TRP 350 HE1 0.10 -0.06 -0.19 -0.04 10.20 10.01 1oxpA1 TRP 350 HE3 -0.22 -0.11 0.03 -0.04 7.59 7.25 1oxpA1 TRP 350 HZ2 0.04 0.02 -0.13 -0.04 7.44 7.33 1oxpA1 TRP 350 HZ3 0.06 0.04 0.02 -0.04 7.13 7.21 1oxpA1 TRP 350 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.07 1oxpA1 GLN 351 H 0.07 0.15 -0.23 -0.55 8.47 7.91 1oxpA1 GLN 351 HA 0.07 0.08 0.39 -0.75 4.36 4.15 1oxpA1 GLN 351 HB2 0.06 0.03 0.09 -0.04 2.15 2.28 1oxpA1 GLN 351 HB3 0.09 0.02 0.08 -0.04 2.02 2.16 1oxpA1 GLN 351 HG2 0.06 0.05 -0.05 -0.04 2.40 2.42 1oxpA1 GLN 351 HG3 0.08 -0.01 -0.22 -0.04 2.39 2.20 1oxpA1 GLN 351 HE21 0.03 0.02 -0.00 -0.04 6.97 6.97 1oxpA1 GLN 351 HE22 0.05 -0.04 0.03 -0.04 7.69 7.68 1oxpA1 HIS 352 H 0.35 0.17 -0.20 -0.55 8.41 8.19 1oxpA1 HIS 352 HA 0.09 0.08 0.41 -0.75 4.63 4.46 1oxpA1 HIS 352 HB2 0.16 0.03 0.02 -0.04 3.26 3.42 1oxpA1 HIS 352 HB3 0.09 0.08 0.11 -0.04 3.20 3.45 1oxpA1 HIS 352 HD2 0.18 0.08 -0.13 -0.04 6.97 7.05 1oxpA1 HIS 352 HE1 -0.37 0.26 0.16 -0.04 7.75 7.77 1oxpA1 ILE 353 H -0.23 0.28 -0.36 -0.55 8.25 7.38 1oxpA1 ILE 353 HA 0.06 -0.02 0.38 -0.75 4.18 3.84 1oxpA1 ILE 353 HB 0.03 0.28 0.15 -0.04 1.89 2.30 1oxpA1 ILE 353 HG12 0.02 -0.05 0.00 -0.04 1.49 1.43 1oxpA1 ILE 353 HG13 -0.01 -0.06 0.02 -0.04 1.21 1.13 1oxpA1 ILE 353 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.70 1oxpA1 ILE 353 HD13 -0.09 -0.00 -0.01 -0.04 0.88 0.73 1oxpA1 THR 354 H 0.05 0.22 -0.19 -0.55 8.28 7.81 1oxpA1 THR 354 HA 0.05 0.16 0.71 -0.75 4.39 4.56 1oxpA1 THR 354 HB 0.03 -0.02 0.05 -0.04 4.32 4.35 1oxpA1 THR 354 HG23 0.03 -0.03 -0.21 -0.04 1.22 0.97 1oxpA1 ASP 355 H 0.08 0.14 -0.18 -0.55 8.40 7.90 1oxpA1 ASP 355 HA 0.06 0.01 0.65 -0.75 4.63 4.60 1oxpA1 ASP 355 HB2 0.14 -0.06 0.23 -0.04 2.71 2.98 1oxpA1 ASP 355 HB3 0.10 -0.04 -0.01 -0.04 2.70 2.70 1oxpA1 GLN 356 H 0.13 0.58 0.11 -0.55 8.47 8.74 1oxpA1 GLN 356 HA 0.12 0.02 0.45 -0.75 4.36 4.20 1oxpA1 GLN 356 HB2 0.15 0.12 0.18 -0.04 2.15 2.57 1oxpA1 GLN 356 HB3 0.14 0.04 0.04 -0.04 2.02 2.20 1oxpA1 GLN 356 HG2 0.19 0.30 0.23 -0.04 2.40 3.09 1oxpA1 GLN 356 HG3 0.21 -0.08 0.06 -0.04 2.39 2.53 1oxpA1 GLN 356 HE21 0.40 0.08 0.04 -0.04 6.97 7.45 1oxpA1 GLN 356 HE22 0.36 0.04 0.05 -0.04 7.69 8.10 1oxpA1 ILE 357 H 0.10 0.46 0.43 -0.55 8.25 8.69 1oxpA1 ILE 357 HA 0.06 0.25 0.90 -0.75 4.18 4.64 1oxpA1 ILE 357 HB 0.08 -0.08 0.24 -0.04 1.89 2.09 1oxpA1 ILE 357 HG12 0.10 -0.07 0.11 -0.04 1.49 1.58 1oxpA1 ILE 357 HG13 0.10 0.26 0.29 -0.04 1.21 1.82 1oxpA1 ILE 357 HG23 0.06 0.05 0.01 -0.04 0.93 1.00 1oxpA1 ILE 357 HD13 0.12 -0.12 -0.05 -0.04 0.88 0.78 1oxpA1 GLY 358 H 0.06 0.30 0.26 -0.55 8.43 8.50 1oxpA1 GLY 358 HA2 0.03 0.15 0.29 -0.51 4.01 3.98 1oxpA1 GLY 358 HA3 -0.11 -0.04 0.71 -0.51 4.01 4.06 1oxpA1 MET 359 H -0.53 0.04 0.11 -0.55 8.47 7.55 1oxpA1 MET 359 HA -0.30 0.19 0.56 -0.75 4.52 4.21 1oxpA1 MET 359 HB2 -1.16 -0.03 0.06 -0.04 2.15 0.99 1oxpA1 MET 359 HB3 -0.89 -0.07 -0.04 -0.04 2.03 0.99 1oxpA1 MET 359 HG2 -0.55 0.08 -0.05 -0.04 2.63 2.07 1oxpA1 MET 359 HG3 -0.79 -0.03 -0.05 -0.04 2.56 1.65 1oxpA1 MET 359 HE3 -0.37 -0.00 -0.11 -0.04 2.10 1.58 1oxpA1 PHE 360 H -0.23 0.07 -0.18 -0.55 8.34 7.45 1oxpA1 PHE 360 HA 0.01 0.16 1.08 -0.75 4.62 5.12 1oxpA1 PHE 360 HB2 -0.04 0.02 -0.16 -0.04 3.15 2.93 1oxpA1 PHE 360 HB3 0.04 0.16 0.05 -0.04 3.06 3.27 1oxpA1 PHE 360 HD2 -0.10 0.13 -0.22 -0.04 7.28 7.04 1oxpA1 PHE 360 HE2 -0.09 -0.00 -0.19 -0.04 7.38 7.05 1oxpA1 PHE 360 HZ 0.03 -0.14 0.01 -0.04 7.32 7.18 1oxpA1 CYS 361 H 0.29 0.56 0.42 -0.55 8.50 9.22 1oxpA1 CYS 361 HA 0.20 0.24 0.70 -0.75 4.58 4.97 1oxpA1 CYS 361 HB2 0.11 0.18 -0.05 -0.04 2.97 3.17 1oxpA1 CYS 361 HB3 0.13 -0.08 0.01 -0.04 2.97 2.99 1oxpA1 PHE 362 H 0.33 0.32 -0.08 -0.55 8.34 8.35 1oxpA1 PHE 362 HA 0.05 0.05 0.51 -0.75 4.62 4.48 1oxpA1 PHE 362 HB2 -0.02 0.13 -0.09 -0.04 3.15 3.12 1oxpA1 PHE 362 HB3 -0.05 0.04 0.13 -0.04 3.06 3.13 1oxpA1 PHE 362 HD2 -0.35 0.02 -0.04 -0.04 7.28 6.87 1oxpA1 PHE 362 HE2 -0.12 -0.08 -0.09 -0.04 7.38 7.05 1oxpA1 PHE 362 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.19 1oxpA1 THR 363 H 0.10 0.30 -0.11 -0.55 8.28 8.02 1oxpA1 THR 363 HA 0.42 0.05 0.35 -0.75 4.39 4.45 1oxpA1 THR 363 HB 0.37 0.02 0.01 -0.04 4.32 4.68 1oxpA1 THR 363 HG23 0.12 -0.00 -0.03 -0.04 1.22 1.27 1oxpA1 GLY 364 H -0.20 0.09 -0.24 -0.55 8.43 7.53 1oxpA1 GLY 364 HA2 -0.16 0.03 0.23 -0.51 4.01 3.61 1oxpA1 GLY 364 HA3 -0.07 0.16 0.50 -0.51 4.01 4.10 1oxpA1 LEU 365 H 0.02 0.00 -0.28 -0.55 8.37 7.57 1oxpA1 LEU 365 HA 0.01 0.05 0.39 -0.75 4.35 4.04 1oxpA1 LEU 365 HB2 0.01 -0.06 0.00 -0.04 1.64 1.55 1oxpA1 LEU 365 HB3 0.00 0.02 -0.09 -0.04 1.64 1.53 1oxpA1 LEU 365 HG 0.16 0.02 -0.10 -0.04 1.64 1.69 1oxpA1 LEU 365 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 1oxpA1 LEU 365 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1oxpA1 LYS 366 H -0.02 0.09 0.22 -0.55 8.42 8.16 1oxpA1 LYS 366 HA -0.03 0.24 0.58 -0.75 4.32 4.36 1oxpA1 LYS 366 HB2 -0.02 -0.15 0.06 -0.04 1.87 1.72 1oxpA1 LYS 366 HB3 -0.02 0.02 0.17 -0.04 1.79 1.92 1oxpA1 LYS 366 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.46 1oxpA1 LYS 366 HG3 -0.03 0.10 0.06 -0.04 1.46 1.54 1oxpA1 LYS 366 HD2 -0.04 0.08 0.07 -0.04 1.69 1.76 1oxpA1 LYS 366 HD3 -0.03 -0.10 0.15 -0.04 1.68 1.66 1oxpA1 LYS 366 HE2 -0.02 0.04 0.05 -0.04 2.99 3.02 1oxpA1 LYS 366 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 1oxpA1 PRO 367 HA -0.01 0.08 0.37 -0.51 4.44 4.37 1oxpA1 PRO 367 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1oxpA1 PRO 367 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1oxpA1 PRO 367 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 1oxpA1 PRO 367 HG3 -0.00 0.18 0.15 -0.04 2.03 2.31 1oxpA1 PRO 367 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 1oxpA1 PRO 367 HD3 -0.02 0.26 0.27 -0.04 3.65 4.12 1oxpA1 GLU 368 H -0.01 0.18 -0.16 -0.55 8.60 8.06 1oxpA1 GLU 368 HA -0.00 0.13 0.58 -0.75 4.29 4.24 1oxpA1 GLU 368 HB2 -0.01 0.08 0.04 -0.04 2.09 2.16 1oxpA1 GLU 368 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 1oxpA1 GLU 368 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 1oxpA1 GLU 368 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1oxpA1 GLN 369 H -0.01 0.21 -0.10 -0.55 8.47 8.03 1oxpA1 GLN 369 HA -0.01 0.14 0.60 -0.75 4.36 4.34 1oxpA1 GLN 369 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 1oxpA1 GLN 369 HB3 -0.01 0.15 0.09 -0.04 2.02 2.21 1oxpA1 GLN 369 HG2 -0.01 0.16 0.06 -0.04 2.40 2.57 1oxpA1 GLN 369 HG3 -0.01 -0.22 0.06 -0.04 2.39 2.17 1oxpA1 GLN 369 HE21 -0.04 -0.02 0.09 -0.04 6.97 6.96 1oxpA1 GLN 369 HE22 -0.02 0.07 0.10 -0.04 7.69 7.81 1oxpA1 VAL 370 H -0.01 0.21 -0.18 -0.55 8.24 7.72 1oxpA1 VAL 370 HA -0.02 0.08 0.33 -0.75 4.13 3.77 1oxpA1 VAL 370 HB -0.01 0.01 0.04 -0.04 2.12 2.13 1oxpA1 VAL 370 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 1oxpA1 VAL 370 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 1oxpA1 GLU 371 H -0.01 0.29 -0.34 -0.55 8.60 8.00 1oxpA1 GLU 371 HA -0.02 0.06 0.36 -0.75 4.29 3.94 1oxpA1 GLU 371 HB2 -0.00 0.03 0.21 -0.04 2.09 2.29 1oxpA1 GLU 371 HB3 -0.00 0.01 -0.15 -0.04 1.99 1.80 1oxpA1 GLU 371 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1oxpA1 GLU 371 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1oxpA1 ARG 372 H -0.00 0.39 -0.25 -0.55 8.46 8.05 1oxpA1 ARG 372 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1oxpA1 ARG 372 HB2 0.01 0.11 0.27 -0.04 1.90 2.25 1oxpA1 ARG 372 HB3 0.04 0.02 -0.06 -0.04 1.80 1.75 1oxpA1 ARG 372 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 1oxpA1 ARG 372 HG3 0.00 0.04 0.09 -0.04 1.67 1.76 1oxpA1 ARG 372 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1oxpA1 ARG 372 HD3 0.01 0.05 0.06 -0.04 3.22 3.29 1oxpA1 LEU 373 H 0.00 0.40 -0.36 -0.55 8.37 7.87 1oxpA1 LEU 373 HA 0.14 -0.01 0.42 -0.75 4.35 4.15 1oxpA1 LEU 373 HB2 -0.02 0.35 0.22 -0.04 1.64 2.16 1oxpA1 LEU 373 HB3 -0.04 0.15 0.05 -0.04 1.64 1.76 1oxpA1 LEU 373 HG -0.07 -0.04 -0.09 -0.04 1.64 1.40 1oxpA1 LEU 373 HD13 -0.20 -0.01 -0.13 -0.04 0.93 0.55 1oxpA1 LEU 373 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1oxpA1 THR 374 H -0.06 0.31 -0.31 -0.55 8.28 7.68 1oxpA1 THR 374 HA -0.36 0.08 0.32 -0.75 4.39 3.67 1oxpA1 THR 374 HB -0.10 0.06 0.13 -0.04 4.32 4.38 1oxpA1 THR 374 HG23 -0.26 -0.02 -0.22 -0.04 1.22 0.68 1oxpA1 LYS 375 H -0.04 0.36 -0.11 -0.55 8.42 8.08 1oxpA1 LYS 375 HA -0.01 0.05 0.53 -0.75 4.32 4.14 1oxpA1 LYS 375 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 1oxpA1 LYS 375 HB3 -0.01 -0.00 0.21 -0.04 1.79 1.94 1oxpA1 LYS 375 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.26 1oxpA1 LYS 375 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1oxpA1 LYS 375 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1oxpA1 LYS 375 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1oxpA1 LYS 375 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1oxpA1 LYS 375 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1oxpA1 GLU 376 H -0.00 0.95 0.09 -0.55 8.60 9.09 1oxpA1 GLU 376 HA -0.13 0.11 0.69 -0.75 4.29 4.21 1oxpA1 GLU 376 HB2 -0.04 0.05 0.02 -0.04 2.09 2.08 1oxpA1 GLU 376 HB3 -0.54 -0.05 -0.08 -0.04 1.99 1.29 1oxpA1 GLU 376 HG2 -0.10 -0.03 0.01 -0.04 2.34 2.17 1oxpA1 GLU 376 HG3 -0.03 0.02 0.10 -0.04 2.34 2.40 1oxpA1 PHE 377 H 0.16 0.35 -0.04 -0.55 8.34 8.26 1oxpA1 PHE 377 HA 0.12 0.25 1.05 -0.75 4.62 5.29 1oxpA1 PHE 377 HB2 -0.07 0.11 0.11 -0.04 3.15 3.26 1oxpA1 PHE 377 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.06 1oxpA1 PHE 377 HD2 -0.22 0.01 -0.00 -0.04 7.28 7.03 1oxpA1 PHE 377 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.19 1oxpA1 PHE 377 HZ -0.23 -0.00 -0.05 -0.04 7.32 6.99 1oxpA1 SER 378 H 0.07 0.19 -0.25 -0.55 8.46 7.92 1oxpA1 SER 378 HA 0.02 0.20 0.31 -0.75 4.49 4.27 1oxpA1 SER 378 HB2 0.19 0.14 -0.45 -0.04 3.95 3.79 1oxpA1 SER 378 HB3 0.26 -0.11 0.18 -0.04 3.93 4.22 1oxpA1 ILE 379 H 0.04 0.38 -0.20 -0.55 8.25 7.92 1oxpA1 ILE 379 HA 0.18 0.15 0.75 -0.75 4.18 4.50 1oxpA1 ILE 379 HB 0.01 -0.01 -0.04 -0.04 1.89 1.81 1oxpA1 ILE 379 HG12 0.19 -0.04 -0.11 -0.04 1.49 1.48 1oxpA1 ILE 379 HG13 0.35 0.17 -0.31 -0.04 1.21 1.38 1oxpA1 ILE 379 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.69 1oxpA1 ILE 379 HD13 -0.20 -0.02 -0.10 -0.04 0.88 0.53 1oxpA1 TYR 380 H 0.30 0.67 0.34 -0.55 8.29 9.05 1oxpA1 TYR 380 HA 0.09 0.14 0.73 -0.75 4.56 4.76 1oxpA1 TYR 380 HB2 0.06 -0.06 0.33 -0.04 3.06 3.35 1oxpA1 TYR 380 HB3 0.08 -0.05 -0.04 -0.04 2.98 2.94 1oxpA1 TYR 380 HD2 0.24 0.10 -0.01 -0.04 7.15 7.43 1oxpA1 TYR 380 HE2 0.11 0.00 -0.09 -0.04 6.85 6.83 1oxpA1 MET 381 H 0.05 0.39 0.15 -0.55 8.47 8.51 1oxpA1 MET 381 HA 0.08 0.10 0.38 -0.75 4.52 4.32 1oxpA1 MET 381 HB2 0.05 0.22 0.04 -0.04 2.15 2.42 1oxpA1 MET 381 HB3 0.04 -0.05 -0.32 -0.04 2.03 1.66 1oxpA1 MET 381 HG2 0.00 0.00 -0.15 -0.04 2.63 2.44 1oxpA1 MET 381 HG3 0.02 0.20 -0.37 -0.04 2.56 2.37 1oxpA1 MET 381 HE3 -0.03 0.01 -0.14 -0.04 2.10 1.90 1oxpA1 THR 382 H 0.06 0.34 0.22 -0.55 8.28 8.35 1oxpA1 THR 382 HA 0.05 0.17 0.64 -0.75 4.39 4.49 1oxpA1 THR 382 HB 0.04 -0.05 0.17 -0.04 4.32 4.44 1oxpA1 THR 382 HG23 0.04 0.07 0.12 -0.04 1.22 1.41 1oxpA1 LYS 383 H 0.03 0.22 0.17 -0.55 8.42 8.29 1oxpA1 LYS 383 HA 0.01 0.14 0.43 -0.75 4.32 4.15 1oxpA1 LYS 383 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 1oxpA1 LYS 383 HB3 0.01 0.00 0.18 -0.04 1.79 1.94 1oxpA1 LYS 383 HG2 0.03 0.00 0.10 -0.04 1.46 1.55 1oxpA1 LYS 383 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1oxpA1 LYS 383 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1oxpA1 LYS 383 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1oxpA1 LYS 383 HE2 0.01 -0.03 -0.14 -0.04 2.99 2.78 1oxpA1 LYS 383 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1oxpA1 ASP 384 H 0.04 0.03 -0.42 -0.55 8.40 7.51 1oxpA1 ASP 384 HA 0.01 0.19 0.57 -0.75 4.63 4.65 1oxpA1 ASP 384 HB2 0.23 0.04 0.12 -0.04 2.71 3.06 1oxpA1 ASP 384 HB3 0.09 0.02 0.04 -0.04 2.70 2.82 1oxpA1 GLY 385 H -0.01 0.24 -0.54 -0.55 8.43 7.57 1oxpA1 GLY 385 HA2 -0.04 0.07 0.13 -0.51 4.01 3.66 1oxpA1 GLY 385 HA3 -0.15 0.08 0.43 -0.51 4.01 3.87 1oxpA1 ARG 386 H 0.08 -0.07 -0.27 -0.55 8.46 7.65 1oxpA1 ARG 386 HA 0.22 0.19 0.71 -0.75 4.34 4.70 1oxpA1 ARG 386 HB2 0.47 -0.02 0.03 -0.04 1.90 2.35 1oxpA1 ARG 386 HB3 0.08 -0.14 0.12 -0.04 1.80 1.82 1oxpA1 ARG 386 HG2 -0.03 0.05 -0.26 -0.04 1.67 1.39 1oxpA1 ARG 386 HG3 0.03 0.24 0.06 -0.04 1.67 1.95 1oxpA1 ARG 386 HD2 -0.82 -0.07 0.00 -0.04 3.22 2.29 1oxpA1 ARG 386 HD3 -0.21 -0.08 0.00 -0.04 3.22 2.90 1oxpA1 ILE 387 H 0.16 0.38 0.35 -0.55 8.25 8.59 1oxpA1 ILE 387 HA 0.10 0.28 0.95 -0.75 4.18 4.76 1oxpA1 ILE 387 HB 0.06 0.01 -0.00 -0.04 1.89 1.92 1oxpA1 ILE 387 HG12 0.07 -0.02 -0.03 -0.04 1.49 1.47 1oxpA1 ILE 387 HG13 0.09 -0.08 -0.25 -0.04 1.21 0.93 1oxpA1 ILE 387 HG23 0.02 0.02 -0.18 -0.04 0.93 0.76 1oxpA1 ILE 387 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 1oxpA1 SER 388 H 0.14 0.40 0.18 -0.55 8.46 8.64 1oxpA1 SER 388 HA 0.21 0.14 0.78 -0.75 4.49 4.87 1oxpA1 SER 388 HB2 0.32 -0.06 -0.27 -0.04 3.95 3.90 1oxpA1 SER 388 HB3 0.11 0.07 -0.00 -0.04 3.93 4.07 1oxpA1 VAL 389 H 0.03 0.47 0.28 -0.55 8.24 8.46 1oxpA1 VAL 389 HA -0.00 0.05 0.39 -0.75 4.13 3.82 1oxpA1 VAL 389 HB 0.04 -0.03 -0.07 -0.04 2.12 2.01 1oxpA1 VAL 389 HG13 0.01 0.05 -0.20 -0.04 0.97 0.79 1oxpA1 VAL 389 HG23 0.00 0.00 -0.09 -0.04 0.95 0.83 1oxpA1 ALA 390 H -0.08 0.28 -0.09 -0.55 8.40 7.97 1oxpA1 ALA 390 HA 0.05 0.05 0.31 -0.75 4.34 3.99 1oxpA1 ALA 390 HB3 -0.09 -0.05 -0.06 -0.04 1.41 1.17 1oxpA1 GLY 391 H -0.04 0.08 -0.60 -0.55 8.43 7.31 1oxpA1 GLY 391 HA2 -0.10 0.03 0.40 -0.51 4.01 3.83 1oxpA1 GLY 391 HA3 -0.05 0.06 0.27 -0.51 4.01 3.78 1oxpA1 VAL 392 H -0.05 0.60 -0.40 -0.55 8.24 7.84 1oxpA1 VAL 392 HA -0.03 -0.02 0.66 -0.75 4.13 3.98 1oxpA1 VAL 392 HB -0.02 0.12 0.10 -0.04 2.12 2.27 1oxpA1 VAL 392 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1oxpA1 VAL 392 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 1oxpA1 ALA 393 H -0.03 0.12 0.11 -0.55 8.40 8.05 1oxpA1 ALA 393 HA -0.07 0.22 0.73 -0.75 4.34 4.47 1oxpA1 ALA 393 HB3 -0.05 0.03 -0.19 -0.04 1.41 1.17 1oxpA1 SER 394 H -0.03 0.23 0.15 -0.55 8.46 8.26 1oxpA1 SER 394 HA -0.01 0.07 0.29 -0.75 4.49 4.08 1oxpA1 SER 394 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 1oxpA1 SER 394 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 1oxpA1 SER 395 H -0.02 0.06 -0.44 -0.55 8.46 7.52 1oxpA1 SER 395 HA -0.00 0.10 0.53 -0.75 4.49 4.36 1oxpA1 SER 395 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1oxpA1 SER 395 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 1oxpA1 ASN 396 H 0.00 0.39 -0.15 -0.55 8.53 8.23 1oxpA1 ASN 396 HA 0.06 0.26 1.08 -0.75 4.76 5.40 1oxpA1 ASN 396 HB2 0.08 0.00 0.13 -0.04 2.88 3.05 1oxpA1 ASN 396 HB3 0.01 0.14 -0.04 -0.04 2.79 2.85 1oxpA1 ASN 396 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.04 1oxpA1 ASN 396 HD22 -0.00 0.12 -0.05 -0.04 7.74 7.77 1oxpA1 VAL 397 H 0.01 0.30 -0.15 -0.55 8.24 7.86 1oxpA1 VAL 397 HA -0.01 0.07 0.41 -0.75 4.13 3.84 1oxpA1 VAL 397 HB -0.01 0.09 -0.02 -0.04 2.12 2.14 1oxpA1 VAL 397 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.93 1oxpA1 VAL 397 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.78 1oxpA1 GLY 398 H 0.02 0.17 -0.24 -0.55 8.43 7.83 1oxpA1 GLY 398 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1oxpA1 GLY 398 HA3 0.03 0.10 0.23 -0.51 4.01 3.85 1oxpA1 TYR 399 H 0.15 0.10 -0.27 -0.55 8.29 7.72 1oxpA1 TYR 399 HA 0.04 0.03 0.31 -0.75 4.56 4.19 1oxpA1 TYR 399 HB2 0.04 -0.02 0.11 -0.04 3.06 3.14 1oxpA1 TYR 399 HB3 0.02 0.15 0.09 -0.04 2.98 3.20 1oxpA1 TYR 399 HD2 0.08 -0.05 -0.06 -0.04 7.15 7.08 1oxpA1 TYR 399 HE2 0.21 0.05 -0.02 -0.04 6.85 7.05 1oxpA1 LEU 400 H 0.04 0.47 -0.23 -0.55 8.37 8.11 1oxpA1 LEU 400 HA -0.19 0.02 0.42 -0.75 4.35 3.85 1oxpA1 LEU 400 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 1oxpA1 LEU 400 HB3 -0.05 0.08 0.12 -0.04 1.64 1.74 1oxpA1 LEU 400 HG -0.12 -0.01 -0.13 -0.04 1.64 1.34 1oxpA1 LEU 400 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1oxpA1 LEU 400 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1oxpA1 ALA 401 H -0.09 0.57 -0.20 -0.55 8.40 8.13 1oxpA1 ALA 401 HA -0.23 -0.02 0.26 -0.75 4.34 3.60 1oxpA1 ALA 401 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 1oxpA1 HIS 402 H -0.02 0.60 -0.06 -0.55 8.41 8.38 1oxpA1 HIS 402 HA -0.05 0.03 0.36 -0.75 4.63 4.22 1oxpA1 HIS 402 HB2 -0.07 0.02 0.06 -0.04 3.26 3.24 1oxpA1 HIS 402 HB3 -0.24 0.14 0.08 -0.04 3.20 3.13 1oxpA1 HIS 402 HD2 0.10 0.03 -0.08 -0.04 6.97 6.97 1oxpA1 HIS 402 HE1 0.08 0.01 0.00 -0.04 7.75 7.80 1oxpA1 ALA 403 H -0.50 0.45 -0.27 -0.55 8.40 7.54 1oxpA1 ALA 403 HA -1.61 -0.00 0.40 -0.75 4.34 2.38 1oxpA1 ALA 403 HB3 -1.05 0.04 0.11 -0.04 1.41 0.47 1oxpA1 ILE 404 H -0.36 0.89 -0.06 -0.55 8.25 8.17 1oxpA1 ILE 404 HA -0.22 -0.04 0.26 -0.75 4.18 3.43 1oxpA1 ILE 404 HB -0.37 0.11 0.09 -0.04 1.89 1.68 1oxpA1 ILE 404 HG12 -0.20 -0.09 -0.05 -0.04 1.49 1.11 1oxpA1 ILE 404 HG13 -0.26 0.16 0.04 -0.04 1.21 1.11 1oxpA1 ILE 404 HG23 -0.45 -0.04 -0.14 -0.04 0.93 0.26 1oxpA1 ILE 404 HD13 -0.27 -0.04 -0.15 -0.04 0.88 0.38 1oxpA1 HIS 405 H -0.10 0.61 -0.19 -0.55 8.41 8.19 1oxpA1 HIS 405 HA 0.00 -0.07 0.30 -0.75 4.63 4.11 1oxpA1 HIS 405 HB2 -0.07 -0.00 0.03 -0.04 3.26 3.17 1oxpA1 HIS 405 HB3 -0.13 0.18 0.16 -0.04 3.20 3.37 1oxpA1 HIS 405 HD2 0.07 -0.01 -0.03 -0.04 6.97 6.96 1oxpA1 HIS 405 HE1 0.08 -0.05 -0.15 -0.04 7.75 7.58 1oxpA1 GLN 406 H -0.33 0.98 0.05 -0.55 8.47 8.63 1oxpA1 GLN 406 HA -0.33 -0.02 0.36 -0.75 4.36 3.62 1oxpA1 GLN 406 HB2 -0.18 0.02 0.18 -0.04 2.15 2.12 1oxpA1 GLN 406 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1oxpA1 GLN 406 HG2 -0.71 0.30 0.12 -0.04 2.40 2.07 1oxpA1 GLN 406 HG3 -0.28 -0.07 -0.01 -0.04 2.39 1.99 1oxpA1 GLN 406 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1oxpA1 GLN 406 HE22 -0.01 0.05 0.01 -0.04 7.69 7.69 1oxpA1 VAL 408 H -0.14 0.50 -0.15 -0.55 8.24 7.90 1oxpA1 VAL 408 HA -0.02 -0.01 0.37 -0.75 4.13 3.71 1oxpA1 VAL 408 HB -0.11 0.36 0.08 -0.04 2.12 2.41 1oxpA1 VAL 408 HG13 -0.03 -0.04 -0.03 -0.04 0.97 0.84 1oxpA1 VAL 408 HG23 0.03 -0.05 -0.02 -0.04 0.95 0.87 1oxpA1 THR 409 H -0.05 0.28 -0.52 -0.55 8.28 7.44 1oxpA1 THR 409 HA 0.02 -0.02 0.68 -0.75 4.39 4.30 1oxpA1 THR 409 HB 0.09 0.58 0.16 -0.04 4.32 5.11 1oxpA1 THR 409 HG23 0.42 -0.05 -0.16 -0.04 1.22 1.39 1oxpA1 LYS 410 H -0.09 0.68 0.07 -0.55 8.42 8.53 1oxpA1 LYS 410 HA 0.13 -0.06 0.22 -0.75 4.32 3.86 1oxpA1 LYS 410 HB2 -0.85 0.08 0.00 -0.04 1.87 1.06 1oxpA1 LYS 410 HB3 -0.22 0.23 0.18 -0.04 1.79 1.93 1oxpA1 LYS 410 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.35 1oxpA1 LYS 410 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1oxpA1 LYS 410 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 1oxpA1 LYS 410 HD3 -0.56 0.02 -0.05 -0.04 1.68 1.04 1oxpA1 LYS 410 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.89 1oxpA1 LYS 410 HE3 -0.12 0.01 0.04 -0.04 2.99 2.88