============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 13 1.000 21.707 12.746 65.481 -99.200 -91.000 PHE 34 1.000 3.208 17.272 74.983 -99.200 -91.000 PHE 47 1.000 10.790 15.578 72.885 -99.200 -91.000 TYR 63 0.840 16.502 21.669 84.833 -99.200 -91.000 PHE 64 1.000 13.056 12.860 83.337 -99.200 -91.000 PHE 88 1.000 12.251 4.699 72.181 -99.200 -91.000 TRP 91 1.040 7.139 -3.127 69.781 -99.200 -91.000 TRP6 91 1.020 6.215 -5.264 70.201 -99.200 -91.000 TYR 94 0.840 15.810 -10.299 74.786 -99.200 -91.000 PHE 100 1.000 8.347 -15.213 85.743 -99.200 -91.000 PHE 105 1.000 17.174 -9.303 79.702 -99.200 -91.000 HIS 131 0.900 -1.249 -14.602 86.948 -99.200 -91.000 HIS 132 0.900 -4.896 -15.037 80.149 -99.200 -91.000 HIS 136 0.900 0.554 -19.494 76.260 -99.200 -91.000 PHE 137 1.000 9.254 -20.687 74.879 -99.200 -91.000 PHE 168 1.000 -1.215 2.961 69.855 -99.200 -91.000 HIS 199 0.900 4.300 7.635 60.744 -99.200 -91.000 PHE 205 1.000 -7.788 15.217 67.060 -99.200 -91.000 TYR 229 0.840 -9.920 19.078 63.065 -99.200 -91.000 PHE 263 1.000 -13.218 30.754 49.998 -99.200 -91.000 TRP 293 1.040 -24.302 25.351 56.745 -99.200 -91.000 TRP6 293 1.020 -22.217 24.309 56.353 -99.200 -91.000 TYR 306 0.840 -19.563 4.344 47.861 -99.200 -91.000 PHE 311 1.000 -22.206 8.693 46.552 -99.200 -91.000 PHE 325 1.000 -11.000 16.845 50.293 -99.200 -91.000 TYR 327 0.840 -14.855 13.048 52.754 -99.200 -91.000 HIS 330 0.900 -28.806 11.730 49.697 -99.200 -91.000 HIS 333 0.900 -24.748 12.225 39.446 -99.200 -91.000 TYR 341 0.840 -24.944 28.511 50.956 -99.200 -91.000 PHE 350 1.000 -3.038 29.291 57.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxvD1 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.89 1oxvD1 MET 1 HB2 -0.00 0.05 0.13 -0.04 2.15 2.29 1oxvD1 MET 1 HB3 0.00 -0.09 0.05 -0.04 2.03 1.95 1oxvD1 MET 1 HG2 -0.00 -0.11 0.07 -0.04 2.63 2.54 1oxvD1 MET 1 HG3 -0.00 0.22 0.05 -0.04 2.56 2.79 1oxvD1 MET 1 HE3 0.00 0.06 -0.07 -0.04 2.10 2.05 1oxvD1 VAL 2 H -0.05 0.27 0.25 -0.55 8.24 8.17 1oxvD1 VAL 2 HA -0.04 0.09 0.84 -0.75 4.13 4.27 1oxvD1 VAL 2 HB -0.02 0.07 -0.09 -0.04 2.12 2.04 1oxvD1 VAL 2 HG13 -0.14 0.04 -0.09 -0.04 0.97 0.74 1oxvD1 VAL 2 HG23 -0.15 0.00 -0.11 -0.04 0.95 0.66 1oxvD1 ARG 3 H -0.06 0.09 0.18 -0.55 8.46 8.12 1oxvD1 ARG 3 HA -0.10 0.29 0.73 -0.75 4.34 4.50 1oxvD1 ARG 3 HB2 -0.04 -0.10 0.15 -0.04 1.90 1.87 1oxvD1 ARG 3 HB3 -0.05 0.09 0.01 -0.04 1.80 1.80 1oxvD1 ARG 3 HG2 -0.04 -0.12 0.02 -0.04 1.67 1.49 1oxvD1 ARG 3 HG3 -0.03 0.03 0.06 -0.04 1.67 1.69 1oxvD1 ARG 3 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 1oxvD1 ARG 3 HD3 -0.02 0.04 0.01 -0.04 3.22 3.21 1oxvD1 ILE 4 H -0.15 0.61 0.27 -0.55 8.25 8.43 1oxvD1 ILE 4 HA -0.22 0.34 1.13 -0.75 4.18 4.68 1oxvD1 ILE 4 HB -0.18 -0.14 0.17 -0.04 1.89 1.70 1oxvD1 ILE 4 HG12 -0.30 0.08 -0.19 -0.04 1.49 1.05 1oxvD1 ILE 4 HG13 -0.29 -0.03 -0.11 -0.04 1.21 0.74 1oxvD1 ILE 4 HG23 -0.12 -0.00 -0.17 -0.04 0.93 0.60 1oxvD1 ILE 4 HD13 -1.12 0.04 -0.23 -0.04 0.88 -0.47 1oxvD1 ILE 5 H 0.08 0.75 0.28 -0.55 8.25 8.81 1oxvD1 ILE 5 HA 0.00 0.15 1.11 -0.75 4.18 4.69 1oxvD1 ILE 5 HB 0.13 -0.02 0.15 -0.04 1.89 2.11 1oxvD1 ILE 5 HG12 -0.03 -0.02 -0.19 -0.04 1.49 1.21 1oxvD1 ILE 5 HG13 0.00 0.04 -0.23 -0.04 1.21 0.98 1oxvD1 ILE 5 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1oxvD1 ILE 5 HD13 -0.09 0.00 -0.09 -0.04 0.88 0.66 1oxvD1 VAL 6 H 0.04 0.81 0.36 -0.55 8.24 8.90 1oxvD1 VAL 6 HA 0.10 0.19 0.97 -0.75 4.13 4.63 1oxvD1 VAL 6 HB 0.11 -0.15 0.17 -0.04 2.12 2.21 1oxvD1 VAL 6 HG13 0.18 0.02 -0.15 -0.04 0.97 0.98 1oxvD1 VAL 6 HG23 0.12 0.02 -0.16 -0.04 0.95 0.89 1oxvD1 LYS 7 H 0.10 0.79 0.30 -0.55 8.42 9.06 1oxvD1 LYS 7 HA 0.06 0.12 1.04 -0.75 4.32 4.78 1oxvD1 LYS 7 HB2 0.15 0.04 0.15 -0.04 1.87 2.17 1oxvD1 LYS 7 HB3 0.08 -0.02 0.00 -0.04 1.79 1.81 1oxvD1 LYS 7 HG2 0.04 0.04 -0.19 -0.04 1.46 1.31 1oxvD1 LYS 7 HG3 0.12 0.02 -0.29 -0.04 1.46 1.27 1oxvD1 LYS 7 HD2 0.07 0.00 -0.09 -0.04 1.69 1.64 1oxvD1 LYS 7 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1oxvD1 LYS 7 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.83 1oxvD1 LYS 7 HE3 -0.05 0.00 -0.11 -0.04 2.99 2.78 1oxvD1 ASN 8 H 0.04 0.21 0.07 -0.55 8.53 8.30 1oxvD1 ASN 8 HA 0.03 0.05 0.08 -0.75 4.76 4.17 1oxvD1 ASN 8 HB2 0.03 0.05 -0.05 -0.04 2.88 2.87 1oxvD1 ASN 8 HB3 0.02 -0.03 0.13 -0.04 2.79 2.87 1oxvD1 ASN 8 HD21 0.02 0.03 -0.05 -0.04 7.03 6.98 1oxvD1 ASN 8 HD22 0.03 0.00 -0.12 -0.04 7.74 7.61 1oxvD1 VAL 9 H 0.06 0.46 -0.20 -0.55 8.24 8.01 1oxvD1 VAL 9 HA 0.03 0.35 0.77 -0.75 4.13 4.52 1oxvD1 VAL 9 HB 0.10 -0.02 0.00 -0.04 2.12 2.17 1oxvD1 VAL 9 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.67 1oxvD1 VAL 9 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1oxvD1 SER 10 H 0.01 0.64 0.41 -0.55 8.46 8.97 1oxvD1 SER 10 HA 0.02 0.22 0.61 -0.75 4.49 4.58 1oxvD1 SER 10 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1oxvD1 SER 10 HB3 -0.01 0.09 0.13 -0.04 3.93 4.10 1oxvD1 LYS 11 H -0.02 0.59 0.32 -0.55 8.42 8.75 1oxvD1 LYS 11 HA -0.13 0.02 0.86 -0.75 4.32 4.31 1oxvD1 LYS 11 HB2 -0.06 0.08 -0.14 -0.04 1.87 1.71 1oxvD1 LYS 11 HB3 -0.05 -0.10 0.01 -0.04 1.79 1.61 1oxvD1 LYS 11 HG2 -0.17 -0.03 -0.13 -0.04 1.46 1.09 1oxvD1 LYS 11 HG3 -0.71 -0.00 -0.27 -0.04 1.46 0.43 1oxvD1 LYS 11 HD2 -0.23 -0.13 0.20 -0.04 1.69 1.49 1oxvD1 LYS 11 HD3 -0.13 0.22 0.04 -0.04 1.68 1.77 1oxvD1 LYS 11 HE2 -0.24 -0.08 -0.04 -0.04 2.99 2.59 1oxvD1 LYS 11 HE3 -0.66 0.15 0.04 -0.04 2.99 2.48 1oxvD1 VAL 12 H -0.24 0.21 0.21 -0.55 8.24 7.87 1oxvD1 VAL 12 HA -0.14 0.24 1.20 -0.75 4.13 4.69 1oxvD1 VAL 12 HB -0.04 0.05 0.09 -0.04 2.12 2.18 1oxvD1 VAL 12 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.76 1oxvD1 VAL 12 HG23 -0.08 -0.02 -0.07 -0.04 0.95 0.74 1oxvD1 PHE 13 H 0.06 0.70 0.31 -0.55 8.34 8.86 1oxvD1 PHE 13 HA 0.01 0.20 0.74 -0.75 4.62 4.82 1oxvD1 PHE 13 HB2 0.02 0.02 -0.02 -0.04 3.15 3.12 1oxvD1 PHE 13 HB3 0.01 -0.06 0.13 -0.04 3.06 3.10 1oxvD1 PHE 13 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 1oxvD1 PHE 13 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.27 1oxvD1 PHE 13 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 1oxvD1 LYS 14 H 0.20 0.22 0.15 -0.55 8.42 8.43 1oxvD1 LYS 14 HA 0.07 0.10 0.36 -0.75 4.32 4.09 1oxvD1 LYS 14 HB2 0.08 -0.02 -0.05 -0.04 1.87 1.84 1oxvD1 LYS 14 HB3 0.05 0.08 0.20 -0.04 1.79 2.07 1oxvD1 LYS 14 HG2 0.05 0.05 0.06 -0.04 1.46 1.57 1oxvD1 LYS 14 HG3 0.08 -0.06 -0.09 -0.04 1.46 1.35 1oxvD1 LYS 14 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 1oxvD1 LYS 14 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 1oxvD1 LYS 14 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1oxvD1 LYS 14 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1oxvD1 LYS 15 H 0.06 0.08 -0.22 -0.55 8.42 7.79 1oxvD1 LYS 15 HA 0.02 0.05 0.22 -0.75 4.32 3.86 1oxvD1 LYS 15 HB2 0.02 0.18 -0.19 -0.04 1.87 1.84 1oxvD1 LYS 15 HB3 0.02 0.04 0.18 -0.04 1.79 1.99 1oxvD1 LYS 15 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1oxvD1 LYS 15 HG3 0.03 -0.10 -0.18 -0.04 1.46 1.17 1oxvD1 LYS 15 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1oxvD1 LYS 15 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 1oxvD1 LYS 15 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1oxvD1 LYS 15 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 1oxvD1 GLY 16 H 0.03 0.19 -0.52 -0.55 8.43 7.58 1oxvD1 GLY 16 HA2 -0.00 -0.05 0.22 -0.51 4.01 3.66 1oxvD1 GLY 16 HA3 0.01 0.19 0.67 -0.51 4.01 4.37 1oxvD1 LYS 17 H 0.04 0.46 -0.21 -0.55 8.42 8.15 1oxvD1 LYS 17 HA 0.02 0.09 0.38 -0.75 4.32 4.07 1oxvD1 LYS 17 HB2 0.03 0.04 0.09 -0.04 1.87 1.98 1oxvD1 LYS 17 HB3 0.04 -0.03 0.12 -0.04 1.79 1.88 1oxvD1 LYS 17 HG2 0.03 -0.04 -0.15 -0.04 1.46 1.26 1oxvD1 LYS 17 HG3 0.02 0.00 0.08 -0.04 1.46 1.52 1oxvD1 LYS 17 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1oxvD1 LYS 17 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1oxvD1 LYS 17 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 1oxvD1 LYS 17 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1oxvD1 VAL 18 H 0.07 0.34 -0.13 -0.55 8.24 7.97 1oxvD1 VAL 18 HA 0.06 0.22 0.84 -0.75 4.13 4.50 1oxvD1 VAL 18 HB 0.18 -0.16 -0.04 -0.04 2.12 2.06 1oxvD1 VAL 18 HG13 0.16 -0.00 -0.25 -0.04 0.97 0.84 1oxvD1 VAL 18 HG23 0.07 0.01 -0.16 -0.04 0.95 0.83 1oxvD1 VAL 19 H 0.05 0.27 0.02 -0.55 8.24 8.02 1oxvD1 VAL 19 HA 0.01 0.13 0.95 -0.75 4.13 4.47 1oxvD1 VAL 19 HB 0.03 0.03 0.11 -0.04 2.12 2.25 1oxvD1 VAL 19 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.71 1oxvD1 VAL 19 HG23 0.01 0.01 -0.14 -0.04 0.95 0.80 1oxvD1 ALA 20 H 0.04 0.40 0.16 -0.55 8.40 8.46 1oxvD1 ALA 20 HA 0.13 0.08 0.36 -0.75 4.34 4.16 1oxvD1 ALA 20 HB3 0.27 -0.04 -0.06 -0.04 1.41 1.55 1oxvD1 LEU 21 H 0.03 0.32 0.13 -0.55 8.37 8.30 1oxvD1 LEU 21 HA 0.06 0.27 0.82 -0.75 4.35 4.75 1oxvD1 LEU 21 HB2 0.06 -0.18 -0.05 -0.04 1.64 1.43 1oxvD1 LEU 21 HB3 0.09 0.11 -0.10 -0.04 1.64 1.70 1oxvD1 LEU 21 HG 0.13 -0.11 -0.44 -0.04 1.64 1.18 1oxvD1 LEU 21 HD13 0.22 -0.01 -0.30 -0.04 0.93 0.79 1oxvD1 LEU 21 HD23 0.12 0.07 -0.03 -0.04 0.89 1.00 1oxvD1 ASP 22 H 0.03 0.80 0.15 -0.55 8.40 8.84 1oxvD1 ASP 22 HA 0.02 0.02 1.00 -0.75 4.63 4.91 1oxvD1 ASP 22 HB2 0.02 0.00 -0.21 -0.04 2.71 2.48 1oxvD1 ASP 22 HB3 0.02 0.06 -0.03 -0.04 2.70 2.70 1oxvD1 ASN 23 H 0.02 0.10 -0.10 -0.55 8.53 8.00 1oxvD1 ASN 23 HA 0.03 -0.01 -0.05 -0.75 4.76 3.97 1oxvD1 ASN 23 HB2 0.01 -0.04 -0.15 -0.04 2.88 2.66 1oxvD1 ASN 23 HB3 0.02 0.13 -0.00 -0.04 2.79 2.90 1oxvD1 ASN 23 HD21 0.01 -0.02 0.00 -0.04 7.03 6.99 1oxvD1 ASN 23 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 1oxvD1 VAL 24 H 0.05 0.69 -0.05 -0.55 8.24 8.39 1oxvD1 VAL 24 HA 0.03 0.10 0.54 -0.75 4.13 4.05 1oxvD1 VAL 24 HB 0.12 -0.02 0.03 -0.04 2.12 2.21 1oxvD1 VAL 24 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.72 1oxvD1 VAL 24 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.79 1oxvD1 ASN 25 H 0.02 0.27 0.23 -0.55 8.53 8.51 1oxvD1 ASN 25 HA 0.05 0.36 0.98 -0.75 4.76 5.39 1oxvD1 ASN 25 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 1oxvD1 ASN 25 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 1oxvD1 ASN 25 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 1oxvD1 ASN 25 HD22 0.02 0.13 -0.03 -0.04 7.74 7.82 1oxvD1 ILE 26 H 0.04 0.58 0.30 -0.55 8.25 8.61 1oxvD1 ILE 26 HA -0.01 0.08 0.55 -0.75 4.18 4.04 1oxvD1 ILE 26 HB -0.02 0.08 -0.22 -0.04 1.89 1.69 1oxvD1 ILE 26 HG12 -0.45 -0.02 -0.20 -0.04 1.49 0.78 1oxvD1 ILE 26 HG13 -0.23 0.02 -0.26 -0.04 1.21 0.70 1oxvD1 ILE 26 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 1oxvD1 ILE 26 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1oxvD1 ASN 27 H -0.06 0.22 0.07 -0.55 8.53 8.21 1oxvD1 ASN 27 HA -0.06 0.26 1.02 -0.75 4.76 5.23 1oxvD1 ASN 27 HB2 -0.03 -0.02 0.15 -0.04 2.88 2.94 1oxvD1 ASN 27 HB3 -0.04 0.04 -0.01 -0.04 2.79 2.74 1oxvD1 ASN 27 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 1oxvD1 ASN 27 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1oxvD1 ILE 28 H -0.15 0.75 0.25 -0.55 8.25 8.56 1oxvD1 ILE 28 HA -0.22 0.06 0.80 -0.75 4.18 4.07 1oxvD1 ILE 28 HB -0.20 -0.02 0.18 -0.04 1.89 1.82 1oxvD1 ILE 28 HG12 -1.26 -0.01 -0.10 -0.04 1.49 0.08 1oxvD1 ILE 28 HG13 -0.45 -0.07 -0.19 -0.04 1.21 0.47 1oxvD1 ILE 28 HG23 -0.11 0.04 -0.08 -0.04 0.93 0.74 1oxvD1 ILE 28 HD13 -0.28 0.01 -0.11 -0.04 0.88 0.46 1oxvD1 GLU 29 H -0.03 0.11 0.14 -0.55 8.60 8.27 1oxvD1 GLU 29 HA -0.04 0.04 0.42 -0.75 4.29 3.95 1oxvD1 GLU 29 HB2 0.01 -0.02 0.05 -0.04 2.09 2.08 1oxvD1 GLU 29 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 1oxvD1 GLU 29 HG2 -0.01 0.01 0.00 -0.04 2.34 2.31 1oxvD1 GLU 29 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 1oxvD1 ASN 30 H -0.03 0.05 0.07 -0.55 8.53 8.07 1oxvD1 ASN 30 HA -0.05 0.26 0.30 -0.75 4.76 4.53 1oxvD1 ASN 30 HB2 -0.02 0.15 -0.20 -0.04 2.88 2.77 1oxvD1 ASN 30 HB3 -0.03 -0.14 -0.25 -0.04 2.79 2.32 1oxvD1 ASN 30 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 1oxvD1 ASN 30 HD22 -0.01 0.13 -0.09 -0.04 7.74 7.73 1oxvD1 GLY 31 H -0.03 0.16 0.27 -0.55 8.43 8.29 1oxvD1 GLY 31 HA2 -0.01 0.28 0.01 -0.51 4.01 3.78 1oxvD1 GLY 31 HA3 -0.00 0.04 0.43 -0.51 4.01 3.97 1oxvD1 GLU 32 H -0.00 0.38 -0.22 -0.55 8.60 8.21 1oxvD1 GLU 32 HA 0.03 0.08 0.56 -0.75 4.29 4.20 1oxvD1 GLU 32 HB2 0.03 -0.06 -0.03 -0.04 2.09 1.99 1oxvD1 GLU 32 HB3 0.03 0.11 0.09 -0.04 1.99 2.19 1oxvD1 GLU 32 HG2 0.18 -0.02 -0.46 -0.04 2.34 1.99 1oxvD1 GLU 32 HG3 0.08 -0.02 -0.00 -0.04 2.34 2.36 1oxvD1 ARG 33 H 0.04 0.13 0.21 -0.55 8.46 8.28 1oxvD1 ARG 33 HA 0.05 0.21 0.93 -0.75 4.34 4.77 1oxvD1 ARG 33 HB2 0.01 -0.15 0.34 -0.04 1.90 2.06 1oxvD1 ARG 33 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 1oxvD1 ARG 33 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 1oxvD1 ARG 33 HG3 0.02 0.06 -0.02 -0.04 1.67 1.69 1oxvD1 ARG 33 HD2 0.00 -0.09 0.08 -0.04 3.22 3.18 1oxvD1 ARG 33 HD3 0.01 0.20 0.11 -0.04 3.22 3.50 1oxvD1 PHE 34 H 0.15 0.90 0.33 -0.55 8.34 9.18 1oxvD1 PHE 34 HA -0.02 0.21 1.13 -0.75 4.62 5.18 1oxvD1 PHE 34 HB2 -0.01 -0.05 -0.08 -0.04 3.15 2.98 1oxvD1 PHE 34 HB3 0.01 0.03 0.12 -0.04 3.06 3.18 1oxvD1 PHE 34 HD2 0.00 -0.05 -0.21 -0.04 7.28 6.98 1oxvD1 PHE 34 HE2 -0.04 -0.04 -0.14 -0.04 7.38 7.11 1oxvD1 PHE 34 HZ -0.04 -0.04 -0.16 -0.04 7.32 7.05 1oxvD1 GLY 35 H -0.67 0.61 0.49 -0.55 8.43 8.32 1oxvD1 GLY 35 HA2 -0.04 0.31 1.14 -0.51 4.01 4.90 1oxvD1 GLY 35 HA3 -0.17 -0.02 0.37 -0.51 4.01 3.68 1oxvD1 ILE 36 H -0.02 0.68 0.46 -0.55 8.25 8.81 1oxvD1 ILE 36 HA -0.08 0.31 1.07 -0.75 4.18 4.72 1oxvD1 ILE 36 HB 0.02 -0.08 0.14 -0.04 1.89 1.93 1oxvD1 ILE 36 HG12 0.11 0.07 -0.00 -0.04 1.49 1.62 1oxvD1 ILE 36 HG13 0.21 0.01 -0.28 -0.04 1.21 1.11 1oxvD1 ILE 36 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.58 1oxvD1 ILE 36 HD13 -0.46 -0.01 -0.15 -0.04 0.88 0.22 1oxvD1 LEU 37 H -0.06 0.70 0.34 -0.55 8.37 8.81 1oxvD1 LEU 37 HA -0.00 0.36 1.05 -0.75 4.35 5.00 1oxvD1 LEU 37 HB2 -0.02 -0.04 -0.11 -0.04 1.64 1.42 1oxvD1 LEU 37 HB3 -0.02 0.01 0.04 -0.04 1.64 1.62 1oxvD1 LEU 37 HG 0.03 -0.00 -0.29 -0.04 1.64 1.34 1oxvD1 LEU 37 HD13 0.06 0.05 -0.35 -0.04 0.93 0.65 1oxvD1 LEU 37 HD23 0.05 0.06 -0.24 -0.04 0.89 0.71 1oxvD1 GLY 38 H 0.04 0.46 0.36 -0.55 8.43 8.74 1oxvD1 GLY 38 HA2 0.02 0.12 0.49 -0.51 4.01 4.14 1oxvD1 GLY 38 HA3 0.02 0.04 0.50 -0.51 4.01 4.06 1oxvD1 PRO 39 HA 0.06 0.09 0.53 -0.51 4.44 4.62 1oxvD1 PRO 39 HB2 0.02 0.13 -0.02 -0.04 2.28 2.37 1oxvD1 PRO 39 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 1oxvD1 PRO 39 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1oxvD1 PRO 39 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1oxvD1 PRO 39 HD2 0.02 0.11 0.31 -0.04 3.68 4.07 1oxvD1 PRO 39 HD3 0.02 0.18 0.27 -0.04 3.65 4.08 1oxvD1 SER 40 H 0.02 0.15 0.20 -0.55 8.46 8.29 1oxvD1 SER 40 HA 0.09 -0.04 0.48 -0.75 4.49 4.27 1oxvD1 SER 40 HB2 0.03 0.03 0.18 -0.04 3.95 4.14 1oxvD1 SER 40 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 1oxvD1 GLY 41 H 0.05 0.03 0.20 -0.55 8.43 8.18 1oxvD1 GLY 41 HA2 0.04 -0.01 0.32 -0.51 4.01 3.85 1oxvD1 GLY 41 HA3 0.03 0.22 0.55 -0.51 4.01 4.30 1oxvD1 ALA 42 H 0.05 0.47 -0.15 -0.55 8.40 8.21 1oxvD1 ALA 42 HA 0.03 -0.02 0.35 -0.75 4.34 3.96 1oxvD1 ALA 42 HB3 0.03 0.00 -0.10 -0.04 1.41 1.30 1oxvD1 GLY 43 H 0.07 -0.13 -0.24 -0.55 8.43 7.58 1oxvD1 GLY 43 HA2 0.12 -0.01 0.15 -0.51 4.01 3.76 1oxvD1 GLY 43 HA3 0.10 0.47 0.84 -0.51 4.01 4.91 1oxvD1 LYS 44 H 0.07 0.02 -0.02 -0.55 8.42 7.93 1oxvD1 LYS 44 HA 0.10 0.17 0.17 -0.75 4.32 4.00 1oxvD1 LYS 44 HB2 0.04 -0.09 0.04 -0.04 1.87 1.82 1oxvD1 LYS 44 HB3 0.03 0.05 -0.10 -0.04 1.79 1.73 1oxvD1 LYS 44 HG2 0.01 0.08 -0.17 -0.04 1.46 1.34 1oxvD1 LYS 44 HG3 0.03 -0.07 -0.10 -0.04 1.46 1.28 1oxvD1 LYS 44 HD2 -0.01 -0.07 -0.08 -0.04 1.69 1.49 1oxvD1 LYS 44 HD3 0.02 0.15 -0.11 -0.04 1.68 1.70 1oxvD1 LYS 44 HE2 0.00 -0.09 -0.13 -0.04 2.99 2.74 1oxvD1 LYS 44 HE3 -0.01 -0.09 -0.31 -0.04 2.99 2.54 1oxvD1 THR 45 H 0.10 0.07 -0.09 -0.55 8.28 7.81 1oxvD1 THR 45 HA 0.15 0.11 0.44 -0.75 4.39 4.34 1oxvD1 THR 45 HB 0.12 -0.02 -0.03 -0.04 4.32 4.34 1oxvD1 THR 45 HG23 0.26 0.03 -0.12 -0.04 1.22 1.35 1oxvD1 THR 46 H 0.16 0.01 -0.43 -0.55 8.28 7.47 1oxvD1 THR 46 HA 0.19 0.09 0.34 -0.75 4.39 4.26 1oxvD1 THR 46 HB 0.20 0.18 -0.07 -0.04 4.32 4.59 1oxvD1 THR 46 HG23 0.22 0.01 -0.21 -0.04 1.22 1.20 1oxvD1 PHE 47 H 0.29 0.51 -0.31 -0.55 8.34 8.27 1oxvD1 PHE 47 HA 0.07 0.04 0.25 -0.75 4.62 4.23 1oxvD1 PHE 47 HB2 0.06 0.03 -0.05 -0.04 3.15 3.14 1oxvD1 PHE 47 HB3 0.06 0.12 0.07 -0.04 3.06 3.27 1oxvD1 PHE 47 HD2 0.05 -0.00 -0.19 -0.04 7.28 7.09 1oxvD1 PHE 47 HE2 0.03 0.01 -0.18 -0.04 7.38 7.20 1oxvD1 PHE 47 HZ -0.04 0.02 -0.17 -0.04 7.32 7.09 1oxvD1 MET 48 H 0.24 0.45 -0.15 -0.55 8.47 8.45 1oxvD1 MET 48 HA 0.00 0.07 0.28 -0.75 4.52 4.11 1oxvD1 MET 48 HB2 0.18 -0.02 0.06 -0.04 2.15 2.33 1oxvD1 MET 48 HB3 0.10 0.01 -0.08 -0.04 2.03 2.02 1oxvD1 MET 48 HG2 0.22 0.16 0.00 -0.04 2.63 2.98 1oxvD1 MET 48 HG3 -0.04 -0.12 -0.12 -0.04 2.56 2.24 1oxvD1 MET 48 HE3 -0.12 0.01 -0.21 -0.04 2.10 1.74 1oxvD1 ARG 49 H 0.19 0.53 -0.36 -0.55 8.46 8.27 1oxvD1 ARG 49 HA 0.07 0.03 0.40 -0.75 4.34 4.08 1oxvD1 ARG 49 HB2 0.11 0.10 0.00 -0.04 1.90 2.07 1oxvD1 ARG 49 HB3 0.03 -0.04 -0.17 -0.04 1.80 1.58 1oxvD1 ARG 49 HG2 -0.09 -0.02 -0.07 -0.04 1.67 1.46 1oxvD1 ARG 49 HG3 0.24 0.07 -0.03 -0.04 1.67 1.91 1oxvD1 ARG 49 HD2 0.06 -0.07 -0.12 -0.04 3.22 3.05 1oxvD1 ARG 49 HD3 0.11 -0.05 -0.19 -0.04 3.22 3.05 1oxvD1 ILE 50 H 0.00 0.45 -0.33 -0.55 8.25 7.82 1oxvD1 ILE 50 HA -0.03 0.23 0.36 -0.75 4.18 3.98 1oxvD1 ILE 50 HB -0.11 0.10 -0.00 -0.04 1.89 1.84 1oxvD1 ILE 50 HG12 -0.02 -0.05 -0.61 -0.04 1.49 0.77 1oxvD1 ILE 50 HG13 0.03 0.08 -0.22 -0.04 1.21 1.05 1oxvD1 ILE 50 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.53 1oxvD1 ILE 50 HD13 0.01 -0.03 -0.33 -0.04 0.88 0.49 1oxvD1 ILE 51 H -0.18 0.42 -0.22 -0.55 8.25 7.72 1oxvD1 ILE 51 HA 0.00 0.04 0.33 -0.75 4.18 3.79 1oxvD1 ILE 51 HB -0.06 0.05 0.03 -0.04 1.89 1.87 1oxvD1 ILE 51 HG12 -0.77 0.21 -0.07 -0.04 1.49 0.82 1oxvD1 ILE 51 HG13 -0.42 -0.07 -0.14 -0.04 1.21 0.54 1oxvD1 ILE 51 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.76 1oxvD1 ILE 51 HD13 -0.28 -0.02 -0.16 -0.04 0.88 0.38 1oxvD1 ALA 52 H 0.05 0.45 -0.22 -0.55 8.40 8.13 1oxvD1 ALA 52 HA 0.08 0.09 0.30 -0.75 4.34 4.05 1oxvD1 ALA 52 HB3 0.05 -0.04 0.02 -0.04 1.41 1.41 1oxvD1 GLY 53 H -0.03 0.25 -0.54 -0.55 8.43 7.57 1oxvD1 GLY 53 HA2 -0.07 0.12 0.28 -0.51 4.01 3.83 1oxvD1 GLY 53 HA3 -0.08 0.12 0.69 -0.51 4.01 4.23 1oxvD1 LEU 54 H -0.04 0.22 -0.04 -0.55 8.37 7.97 1oxvD1 LEU 54 HA -0.04 0.09 0.55 -0.75 4.35 4.20 1oxvD1 LEU 54 HB2 -0.07 -0.05 0.05 -0.04 1.64 1.53 1oxvD1 LEU 54 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.49 1oxvD1 LEU 54 HG -0.09 0.06 -0.16 -0.04 1.64 1.42 1oxvD1 LEU 54 HD13 -0.29 -0.02 -0.06 -0.04 0.93 0.52 1oxvD1 LEU 54 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1oxvD1 ASP 55 H -0.02 0.42 -0.18 -0.55 8.40 8.08 1oxvD1 ASP 55 HA 0.00 0.12 0.49 -0.75 4.63 4.49 1oxvD1 ASP 55 HB2 0.05 -0.06 -0.35 -0.04 2.71 2.31 1oxvD1 ASP 55 HB3 0.03 -0.02 -0.33 -0.04 2.70 2.34 1oxvD1 VAL 56 H -0.02 0.18 0.04 -0.55 8.24 7.89 1oxvD1 VAL 56 HA -0.05 0.26 0.76 -0.75 4.13 4.35 1oxvD1 VAL 56 HB -0.05 0.01 -0.22 -0.04 2.12 1.82 1oxvD1 VAL 56 HG13 -0.05 0.00 -0.38 -0.04 0.97 0.50 1oxvD1 VAL 56 HG23 -0.04 0.03 -0.27 -0.04 0.95 0.63 1oxvD1 PRO 57 HA -0.03 0.05 0.44 -0.51 4.44 4.39 1oxvD1 PRO 57 HB2 -0.03 -0.05 -0.36 -0.04 2.28 1.80 1oxvD1 PRO 57 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.99 1oxvD1 PRO 57 HG2 -0.03 0.07 -0.31 -0.04 2.03 1.71 1oxvD1 PRO 57 HG3 -0.02 0.05 -0.17 -0.04 2.03 1.84 1oxvD1 PRO 57 HD2 -0.05 0.03 -0.03 -0.04 3.68 3.59 1oxvD1 PRO 57 HD3 -0.05 0.24 0.05 -0.04 3.65 3.85 1oxvD1 SER 58 H -0.06 0.45 0.49 -0.55 8.46 8.79 1oxvD1 SER 58 HA -0.06 0.10 0.58 -0.75 4.49 4.36 1oxvD1 SER 58 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 1oxvD1 SER 58 HB3 -0.06 0.03 0.04 -0.04 3.93 3.89 1oxvD1 THR 59 H -0.03 0.29 0.22 -0.55 8.28 8.22 1oxvD1 THR 59 HA -0.02 0.16 0.78 -0.75 4.39 4.56 1oxvD1 THR 59 HB -0.00 0.03 0.12 -0.04 4.32 4.43 1oxvD1 THR 59 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 1oxvD1 GLY 60 H -0.00 0.09 0.19 -0.55 8.43 8.16 1oxvD1 GLY 60 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 1oxvD1 GLY 60 HA3 0.02 0.28 0.65 -0.51 4.01 4.44 1oxvD1 GLU 61 H 0.05 0.64 0.30 -0.55 8.60 9.04 1oxvD1 GLU 61 HA -0.05 0.27 1.09 -0.75 4.29 4.84 1oxvD1 GLU 61 HB2 0.16 -0.04 0.05 -0.04 2.09 2.21 1oxvD1 GLU 61 HB3 -0.12 0.06 0.07 -0.04 1.99 1.96 1oxvD1 GLU 61 HG2 -0.02 0.05 -0.19 -0.04 2.34 2.14 1oxvD1 GLU 61 HG3 0.05 -0.08 -0.19 -0.04 2.34 2.07 1oxvD1 LEU 62 H -0.16 0.59 0.39 -0.55 8.37 8.63 1oxvD1 LEU 62 HA 0.09 0.28 1.07 -0.75 4.35 5.04 1oxvD1 LEU 62 HB2 -0.01 -0.05 -0.11 -0.04 1.64 1.42 1oxvD1 LEU 62 HB3 -0.07 -0.07 0.15 -0.04 1.64 1.62 1oxvD1 LEU 62 HG 0.19 0.03 -0.24 -0.04 1.64 1.58 1oxvD1 LEU 62 HD13 0.09 0.03 -0.09 -0.04 0.93 0.92 1oxvD1 LEU 62 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 1oxvD1 TYR 63 H 0.28 0.66 0.36 -0.55 8.29 9.04 1oxvD1 TYR 63 HA 0.10 0.29 1.06 -0.75 4.56 5.26 1oxvD1 TYR 63 HB2 0.05 -0.10 0.07 -0.04 3.06 3.04 1oxvD1 TYR 63 HB3 0.06 0.21 -0.24 -0.04 2.98 2.98 1oxvD1 TYR 63 HD2 0.03 0.04 -0.44 -0.04 7.15 6.73 1oxvD1 TYR 63 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 1oxvD1 PHE 64 H 0.34 0.63 0.20 -0.55 8.34 8.95 1oxvD1 PHE 64 HA 0.03 0.27 0.91 -0.75 4.62 5.07 1oxvD1 PHE 64 HB2 0.01 0.03 0.16 -0.04 3.15 3.31 1oxvD1 PHE 64 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1oxvD1 PHE 64 HD2 -0.00 -0.11 -0.48 -0.04 7.28 6.65 1oxvD1 PHE 64 HE2 -0.03 -0.03 -0.14 -0.04 7.38 7.14 1oxvD1 PHE 64 HZ -0.04 0.14 -0.09 -0.04 7.32 7.30 1oxvD1 ASP 65 H 0.01 0.73 0.25 -0.55 8.40 8.84 1oxvD1 ASP 65 HA 0.02 -0.02 0.35 -0.75 4.63 4.22 1oxvD1 ASP 65 HB2 0.08 0.16 0.28 -0.04 2.71 3.19 1oxvD1 ASP 65 HB3 0.04 -0.05 0.27 -0.04 2.70 2.92 1oxvD1 ASP 66 H 0.06 0.14 0.20 -0.55 8.40 8.25 1oxvD1 ASP 66 HA 0.05 0.17 0.71 -0.75 4.63 4.80 1oxvD1 ASP 66 HB2 0.03 -0.01 0.17 -0.04 2.71 2.85 1oxvD1 ASP 66 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1oxvD1 ARG 67 H 0.16 0.64 -0.21 -0.55 8.46 8.50 1oxvD1 ARG 67 HA 0.10 0.08 0.80 -0.75 4.34 4.57 1oxvD1 ARG 67 HB2 0.11 0.10 0.21 -0.04 1.90 2.27 1oxvD1 ARG 67 HB3 0.02 0.08 0.00 -0.04 1.80 1.86 1oxvD1 ARG 67 HG2 0.04 0.00 -0.01 -0.04 1.67 1.66 1oxvD1 ARG 67 HG3 0.07 -0.15 0.01 -0.04 1.67 1.56 1oxvD1 ARG 67 HD2 0.03 0.04 0.02 -0.04 3.22 3.26 1oxvD1 ARG 67 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 1oxvD1 LEU 68 H 0.04 0.14 0.17 -0.55 8.37 8.18 1oxvD1 LEU 68 HA -0.65 0.11 0.69 -0.75 4.35 3.74 1oxvD1 LEU 68 HB2 -0.17 -0.00 0.10 -0.04 1.64 1.52 1oxvD1 LEU 68 HB3 -0.11 -0.01 0.14 -0.04 1.64 1.62 1oxvD1 LEU 68 HG -0.25 -0.02 -0.26 -0.04 1.64 1.07 1oxvD1 LEU 68 HD13 -0.66 0.04 0.02 -0.04 0.93 0.29 1oxvD1 LEU 68 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 1oxvD1 VAL 69 H -0.27 0.71 0.50 -0.55 8.24 8.63 1oxvD1 VAL 69 HA -0.18 0.20 1.09 -0.75 4.13 4.49 1oxvD1 VAL 69 HB -0.36 0.11 0.12 -0.04 2.12 1.95 1oxvD1 VAL 69 HG13 -0.41 0.03 -0.16 -0.04 0.97 0.39 1oxvD1 VAL 69 HG23 -0.33 0.03 -0.16 -0.04 0.95 0.44 1oxvD1 ALA 70 H -0.21 0.31 0.38 -0.55 8.40 8.34 1oxvD1 ALA 70 HA -0.11 0.16 0.75 -0.75 4.34 4.38 1oxvD1 ALA 70 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 1oxvD1 SER 71 H -0.07 0.66 0.20 -0.55 8.46 8.70 1oxvD1 SER 71 HA -0.06 0.22 0.90 -0.75 4.49 4.80 1oxvD1 SER 71 HB2 -0.11 0.02 -0.24 -0.04 3.95 3.57 1oxvD1 SER 71 HB3 -0.07 0.01 -0.02 -0.04 3.93 3.81 1oxvD1 ASN 72 H -0.03 0.67 0.13 -0.55 8.53 8.75 1oxvD1 ASN 72 HA -0.02 0.03 0.12 -0.75 4.76 4.13 1oxvD1 ASN 72 HB2 -0.02 0.05 -0.05 -0.04 2.88 2.82 1oxvD1 ASN 72 HB3 -0.02 0.04 0.20 -0.04 2.79 2.98 1oxvD1 ASN 72 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.94 1oxvD1 ASN 72 HD22 -0.01 0.03 -0.14 -0.04 7.74 7.58 1oxvD1 GLY 73 H -0.04 0.41 -0.13 -0.55 8.43 8.13 1oxvD1 GLY 73 HA2 -0.04 0.00 0.27 -0.51 4.01 3.74 1oxvD1 GLY 73 HA3 -0.03 0.06 0.55 -0.51 4.01 4.07 1oxvD1 LYS 74 H -0.04 0.38 -0.48 -0.55 8.42 7.73 1oxvD1 LYS 74 HA -0.04 0.14 0.90 -0.75 4.32 4.57 1oxvD1 LYS 74 HB2 -0.03 0.04 -0.09 -0.04 1.87 1.75 1oxvD1 LYS 74 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 1oxvD1 LYS 74 HG2 -0.04 0.11 -0.28 -0.04 1.46 1.21 1oxvD1 LYS 74 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1oxvD1 LYS 74 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.56 1oxvD1 LYS 74 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.47 1oxvD1 LYS 74 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1oxvD1 LYS 74 HE3 -0.03 0.07 -0.06 -0.04 2.99 2.93 1oxvD1 LEU 75 H -0.04 0.18 0.10 -0.55 8.37 8.06 1oxvD1 LEU 75 HA -0.07 0.12 0.74 -0.75 4.35 4.37 1oxvD1 LEU 75 HB2 -0.05 -0.02 0.00 -0.04 1.64 1.53 1oxvD1 LEU 75 HB3 -0.05 -0.03 0.11 -0.04 1.64 1.63 1oxvD1 LEU 75 HG -0.07 -0.01 -0.40 -0.04 1.64 1.12 1oxvD1 LEU 75 HD13 -0.08 0.03 -0.00 -0.04 0.93 0.84 1oxvD1 LEU 75 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1oxvD1 ILE 76 H -0.10 0.50 0.12 -0.55 8.25 8.22 1oxvD1 ILE 76 HA -0.06 0.08 0.63 -0.75 4.18 4.08 1oxvD1 ILE 76 HB -0.12 -0.01 -0.33 -0.04 1.89 1.39 1oxvD1 ILE 76 HG12 -0.09 0.02 -0.34 -0.04 1.49 1.04 1oxvD1 ILE 76 HG13 -0.11 -0.07 -0.34 -0.04 1.21 0.64 1oxvD1 ILE 76 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1oxvD1 ILE 76 HD13 -0.06 0.01 -0.22 -0.04 0.88 0.57 1oxvD1 VAL 77 H -0.13 0.55 0.23 -0.55 8.24 8.34 1oxvD1 VAL 77 HA -0.09 0.16 0.86 -0.75 4.13 4.32 1oxvD1 VAL 77 HB -0.21 -0.06 0.19 -0.04 2.12 2.00 1oxvD1 VAL 77 HG13 -0.13 0.03 -0.17 -0.04 0.97 0.66 1oxvD1 VAL 77 HG23 -0.10 0.00 -0.07 -0.04 0.95 0.74 1oxvD1 PRO 78 HA -0.08 0.18 0.48 -0.51 4.44 4.51 1oxvD1 PRO 78 HB2 -0.05 -0.08 0.01 -0.04 2.28 2.12 1oxvD1 PRO 78 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1oxvD1 PRO 78 HG2 -0.05 -0.06 0.00 -0.04 2.03 1.88 1oxvD1 PRO 78 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 1oxvD1 PRO 78 HD2 -0.06 0.12 0.19 -0.04 3.68 3.88 1oxvD1 PRO 78 HD3 -0.06 0.20 -0.05 -0.04 3.65 3.70 1oxvD1 PRO 79 HA -0.07 0.20 0.39 -0.51 4.44 4.45 1oxvD1 PRO 79 HB2 -0.03 -0.04 -0.00 -0.04 2.28 2.16 1oxvD1 PRO 79 HB3 -0.04 0.24 0.08 -0.04 2.02 2.26 1oxvD1 PRO 79 HG2 -0.04 -0.06 -0.00 -0.04 2.03 1.89 1oxvD1 PRO 79 HG3 -0.05 0.22 -0.19 -0.04 2.03 1.97 1oxvD1 PRO 79 HD2 -0.04 -0.01 0.19 -0.04 3.68 3.77 1oxvD1 PRO 79 HD3 -0.06 0.21 0.27 -0.04 3.65 4.03 1oxvD1 GLU 80 H -0.04 0.05 -0.19 -0.55 8.60 7.88 1oxvD1 GLU 80 HA -0.02 0.12 0.38 -0.75 4.29 4.01 1oxvD1 GLU 80 HB2 -0.03 0.01 -0.09 -0.04 2.09 1.94 1oxvD1 GLU 80 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1oxvD1 GLU 80 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 1oxvD1 GLU 80 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1oxvD1 ASP 81 H -0.05 0.43 -0.51 -0.55 8.40 7.72 1oxvD1 ASP 81 HA -0.03 0.15 0.74 -0.75 4.63 4.74 1oxvD1 ASP 81 HB2 -0.06 0.08 -0.01 -0.04 2.71 2.68 1oxvD1 ASP 81 HB3 -0.04 -0.05 0.12 -0.04 2.70 2.68 1oxvD1 ARG 82 H -0.05 0.41 -0.24 -0.55 8.46 8.03 1oxvD1 ARG 82 HA -0.04 0.04 0.78 -0.75 4.34 4.36 1oxvD1 ARG 82 HB2 -0.05 0.12 0.10 -0.04 1.90 2.03 1oxvD1 ARG 82 HB3 -0.04 -0.08 -0.03 -0.04 1.80 1.60 1oxvD1 ARG 82 HG2 -0.34 -0.07 -0.16 -0.04 1.67 1.06 1oxvD1 ARG 82 HG3 -0.17 0.15 -0.28 -0.04 1.67 1.33 1oxvD1 ARG 82 HD2 -0.21 0.10 -0.19 -0.04 3.22 2.88 1oxvD1 ARG 82 HD3 -0.89 -0.09 -0.10 -0.04 3.22 2.10 1oxvD1 LYS 83 H 0.09 0.11 0.01 -0.55 8.42 8.08 1oxvD1 LYS 83 HA 0.03 0.25 0.59 -0.75 4.32 4.44 1oxvD1 LYS 83 HB2 0.06 -0.15 0.27 -0.04 1.87 2.02 1oxvD1 LYS 83 HB3 0.03 0.14 0.14 -0.04 1.79 2.06 1oxvD1 LYS 83 HG2 0.02 0.10 -0.13 -0.04 1.46 1.42 1oxvD1 LYS 83 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1oxvD1 LYS 83 HD2 0.03 -0.05 0.02 -0.04 1.69 1.64 1oxvD1 LYS 83 HD3 0.03 -0.02 0.04 -0.04 1.68 1.70 1oxvD1 LYS 83 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 1oxvD1 LYS 83 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1oxvD1 ILE 84 H 0.05 0.59 -0.05 -0.55 8.25 8.29 1oxvD1 ILE 84 HA 0.07 0.21 1.03 -0.75 4.18 4.74 1oxvD1 ILE 84 HB 0.07 0.07 -0.02 -0.04 1.89 1.96 1oxvD1 ILE 84 HG12 0.22 -0.02 -0.24 -0.04 1.49 1.41 1oxvD1 ILE 84 HG13 0.16 -0.16 -0.50 -0.04 1.21 0.67 1oxvD1 ILE 84 HG23 0.10 -0.03 -0.24 -0.04 0.93 0.71 1oxvD1 ILE 84 HD13 0.20 0.01 -0.13 -0.04 0.88 0.93 1oxvD1 GLY 85 H 0.05 0.69 0.43 -0.55 8.43 9.05 1oxvD1 GLY 85 HA2 0.04 0.13 0.95 -0.51 4.01 4.62 1oxvD1 GLY 85 HA3 0.03 0.24 0.43 -0.51 4.01 4.20 1oxvD1 MET 86 H 0.07 0.26 0.22 -0.55 8.47 8.47 1oxvD1 MET 86 HA 0.11 0.25 1.01 -0.75 4.52 5.13 1oxvD1 MET 86 HB2 0.50 -0.12 -0.10 -0.04 2.15 2.39 1oxvD1 MET 86 HB3 0.31 0.03 -0.07 -0.04 2.03 2.26 1oxvD1 MET 86 HG2 0.08 0.05 -0.17 -0.04 2.63 2.56 1oxvD1 MET 86 HG3 0.09 -0.02 0.01 -0.04 2.56 2.59 1oxvD1 MET 86 HE3 -0.02 0.03 -0.06 -0.04 2.10 2.01 1oxvD1 VAL 87 H 0.03 0.72 0.27 -0.55 8.24 8.72 1oxvD1 VAL 87 HA 0.04 0.13 0.71 -0.75 4.13 4.26 1oxvD1 VAL 87 HB -0.17 -0.05 0.17 -0.04 2.12 2.02 1oxvD1 VAL 87 HG13 -0.49 -0.01 -0.10 -0.04 0.97 0.33 1oxvD1 VAL 87 HG23 -0.17 0.02 -0.21 -0.04 0.95 0.55 1oxvD1 PHE 88 H 0.36 0.15 -0.00 -0.55 8.34 8.29 1oxvD1 PHE 88 HA 0.05 0.16 0.90 -0.75 4.62 4.97 1oxvD1 PHE 88 HB2 0.07 0.08 -0.01 -0.04 3.15 3.26 1oxvD1 PHE 88 HB3 0.06 -0.12 0.03 -0.04 3.06 3.00 1oxvD1 PHE 88 HD2 0.03 -0.07 -0.18 -0.04 7.28 7.02 1oxvD1 PHE 88 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 1oxvD1 PHE 88 HZ 0.02 0.04 -0.39 -0.04 7.32 6.96 1oxvD1 GLN 89 H 0.13 0.04 0.14 -0.55 8.47 8.24 1oxvD1 GLN 89 HA 0.09 0.29 0.40 -0.75 4.36 4.39 1oxvD1 GLN 89 HB2 0.12 -0.10 0.12 -0.04 2.15 2.25 1oxvD1 GLN 89 HB3 0.05 0.03 -0.01 -0.04 2.02 2.05 1oxvD1 GLN 89 HG2 -0.02 0.11 -0.01 -0.04 2.40 2.45 1oxvD1 GLN 89 HG3 -0.02 -0.09 -0.04 -0.04 2.39 2.21 1oxvD1 GLN 89 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.92 1oxvD1 GLN 89 HE22 0.01 0.07 0.01 -0.04 7.69 7.74 1oxvD1 THR 90 H 0.18 -0.03 -0.41 -0.55 8.28 7.47 1oxvD1 THR 90 HA -0.08 0.25 0.72 -0.75 4.39 4.53 1oxvD1 THR 90 HB -0.04 0.05 0.13 -0.04 4.32 4.42 1oxvD1 THR 90 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1oxvD1 TRP 91 H 0.32 0.51 -0.36 -0.55 7.97 7.90 1oxvD1 TRP 91 HA 0.00 -0.01 0.39 -0.75 4.62 4.25 1oxvD1 TRP 91 HB2 0.01 0.01 0.04 -0.04 3.23 3.24 1oxvD1 TRP 91 HB3 0.04 -0.09 0.10 -0.04 3.23 3.23 1oxvD1 TRP 91 HD1 -0.01 0.37 -0.04 -0.04 7.22 7.50 1oxvD1 TRP 91 HE1 -0.01 -0.01 -0.00 -0.04 10.20 10.14 1oxvD1 TRP 91 HE3 -0.01 0.01 -0.35 -0.04 7.59 7.20 1oxvD1 TRP 91 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.35 1oxvD1 TRP 91 HZ3 0.00 -0.04 -0.13 -0.04 7.13 6.93 1oxvD1 TRP 91 HH2 0.02 -0.06 -0.17 -0.04 7.19 6.93 1oxvD1 ALA 92 H 0.16 0.26 0.17 -0.55 8.40 8.44 1oxvD1 ALA 92 HA -0.31 0.05 0.56 -0.75 4.34 3.89 1oxvD1 ALA 92 HB3 -0.19 0.04 -0.04 -0.04 1.41 1.17 1oxvD1 LEU 93 H 0.04 0.11 0.09 -0.55 8.37 8.06 1oxvD1 LEU 93 HA 0.09 0.14 0.69 -0.75 4.35 4.51 1oxvD1 LEU 93 HB2 0.12 -0.05 0.00 -0.04 1.64 1.68 1oxvD1 LEU 93 HB3 0.14 0.08 0.00 -0.04 1.64 1.82 1oxvD1 LEU 93 HG 0.50 -0.05 -0.04 -0.04 1.64 2.01 1oxvD1 LEU 93 HD13 0.18 0.02 0.00 -0.04 0.93 1.10 1oxvD1 LEU 93 HD23 0.17 0.02 -0.12 -0.04 0.89 0.92 1oxvD1 TYR 94 H 0.15 0.16 0.13 -0.55 8.29 8.18 1oxvD1 TYR 94 HA -0.03 0.15 0.64 -0.75 4.56 4.56 1oxvD1 TYR 94 HB2 -0.05 0.01 0.16 -0.04 3.06 3.13 1oxvD1 TYR 94 HB3 -0.04 -0.09 0.00 -0.04 2.98 2.81 1oxvD1 TYR 94 HD2 -0.15 -0.02 0.06 -0.04 7.15 7.00 1oxvD1 TYR 94 HE2 -0.31 0.02 0.01 -0.04 6.85 6.53 1oxvD1 PRO 95 HA 0.10 0.05 0.31 -0.51 4.44 4.40 1oxvD1 PRO 95 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 1oxvD1 PRO 95 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1oxvD1 PRO 95 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1oxvD1 PRO 95 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1oxvD1 PRO 95 HD2 0.08 0.03 0.22 -0.04 3.68 3.97 1oxvD1 PRO 95 HD3 -0.03 0.41 0.37 -0.04 3.65 4.35 1oxvD1 ASN 96 H 0.12 0.09 -0.30 -0.55 8.53 7.90 1oxvD1 ASN 96 HA 0.01 0.16 0.67 -0.75 4.76 4.86 1oxvD1 ASN 96 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 1oxvD1 ASN 96 HB3 0.06 -0.00 0.01 -0.04 2.79 2.83 1oxvD1 ASN 96 HD21 0.08 -0.02 0.11 -0.04 7.03 7.16 1oxvD1 ASN 96 HD22 0.15 0.00 0.48 -0.04 7.74 8.32 1oxvD1 LEU 97 H 0.24 0.44 -0.36 -0.55 8.37 8.14 1oxvD1 LEU 97 HA 0.19 0.11 0.86 -0.75 4.35 4.76 1oxvD1 LEU 97 HB2 0.13 0.02 0.04 -0.04 1.64 1.78 1oxvD1 LEU 97 HB3 0.09 0.05 -0.11 -0.04 1.64 1.63 1oxvD1 LEU 97 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 1oxvD1 LEU 97 HD13 0.01 0.03 -0.21 -0.04 0.93 0.72 1oxvD1 LEU 97 HD23 -0.25 0.01 -0.12 -0.04 0.89 0.49 1oxvD1 THR 98 H -0.06 0.05 0.09 -0.55 8.28 7.81 1oxvD1 THR 98 HA -0.36 0.18 0.41 -0.75 4.39 3.87 1oxvD1 THR 98 HB -0.20 0.15 0.01 -0.04 4.32 4.24 1oxvD1 THR 98 HG23 -0.65 0.01 -0.02 -0.04 1.22 0.51 1oxvD1 ALA 99 H -0.03 0.62 0.16 -0.55 8.40 8.60 1oxvD1 ALA 99 HA 0.05 0.03 0.41 -0.75 4.34 4.07 1oxvD1 ALA 99 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1oxvD1 PHE 100 H 0.13 0.58 0.05 -0.55 8.34 8.55 1oxvD1 PHE 100 HA -0.02 0.08 0.42 -0.75 4.62 4.35 1oxvD1 PHE 100 HB2 -0.06 0.01 0.06 -0.04 3.15 3.13 1oxvD1 PHE 100 HB3 -0.05 -0.05 0.05 -0.04 3.06 2.97 1oxvD1 PHE 100 HD2 -0.02 -0.01 -0.20 -0.04 7.28 7.01 1oxvD1 PHE 100 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 1oxvD1 PHE 100 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 1oxvD1 GLU 101 H 0.19 0.07 -0.26 -0.55 8.60 8.06 1oxvD1 GLU 101 HA 0.14 0.05 0.36 -0.75 4.29 4.08 1oxvD1 GLU 101 HB2 0.09 0.01 0.08 -0.04 2.09 2.22 1oxvD1 GLU 101 HB3 0.10 0.04 0.02 -0.04 1.99 2.11 1oxvD1 GLU 101 HG2 0.19 0.04 0.01 -0.04 2.34 2.55 1oxvD1 GLU 101 HG3 0.19 -0.06 0.04 -0.04 2.34 2.46 1oxvD1 ASN 102 H 0.07 0.55 -0.31 -0.55 8.53 8.29 1oxvD1 ASN 102 HA 0.11 -0.00 0.53 -0.75 4.76 4.64 1oxvD1 ASN 102 HB2 0.08 0.12 0.14 -0.04 2.88 3.18 1oxvD1 ASN 102 HB3 0.10 0.00 -0.04 -0.04 2.79 2.81 1oxvD1 ASN 102 HD21 0.17 0.37 0.09 -0.04 7.03 7.62 1oxvD1 ASN 102 HD22 0.11 0.16 -0.27 -0.04 7.74 7.70 1oxvD1 ILE 103 H -0.03 0.50 -0.10 -0.55 8.25 8.08 1oxvD1 ILE 103 HA 0.01 0.07 0.52 -0.75 4.18 4.03 1oxvD1 ILE 103 HB -0.16 0.02 0.13 -0.04 1.89 1.83 1oxvD1 ILE 103 HG12 -0.02 0.00 -0.03 -0.04 1.49 1.40 1oxvD1 ILE 103 HG13 -0.01 0.06 0.07 -0.04 1.21 1.29 1oxvD1 ILE 103 HG23 -0.07 0.00 -0.17 -0.04 0.93 0.65 1oxvD1 ILE 103 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.67 1oxvD1 ALA 104 H -0.18 0.48 -0.13 -0.55 8.40 8.03 1oxvD1 ALA 104 HA -0.16 0.08 0.45 -0.75 4.34 3.96 1oxvD1 ALA 104 HB3 -0.28 -0.03 0.02 -0.04 1.41 1.08 1oxvD1 PHE 105 H 0.15 0.30 -0.49 -0.55 8.34 7.74 1oxvD1 PHE 105 HA -0.04 -0.07 0.27 -0.75 4.62 4.03 1oxvD1 PHE 105 HB2 -0.03 0.11 0.20 -0.04 3.15 3.39 1oxvD1 PHE 105 HB3 0.03 0.15 0.14 -0.04 3.06 3.34 1oxvD1 PHE 105 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 1oxvD1 PHE 105 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.26 1oxvD1 PHE 105 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.18 1oxvD1 PRO 106 HA -0.08 0.01 0.43 -0.51 4.44 4.29 1oxvD1 PRO 106 HB2 0.00 0.05 -0.08 -0.04 2.28 2.21 1oxvD1 PRO 106 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1oxvD1 PRO 106 HG2 0.06 0.23 0.14 -0.04 2.03 2.42 1oxvD1 PRO 106 HG3 0.15 -0.04 0.09 -0.04 2.03 2.19 1oxvD1 PRO 106 HD2 0.05 0.36 -0.32 -0.04 3.68 3.74 1oxvD1 PRO 106 HD3 0.25 0.13 0.08 -0.04 3.65 4.07 1oxvD1 LEU 107 H -0.07 0.58 -0.50 -0.55 8.37 7.83 1oxvD1 LEU 107 HA -0.06 0.13 0.61 -0.75 4.35 4.28 1oxvD1 LEU 107 HB2 -0.06 0.12 0.07 -0.04 1.64 1.73 1oxvD1 LEU 107 HB3 -0.04 -0.12 0.10 -0.04 1.64 1.53 1oxvD1 LEU 107 HG -0.05 0.08 -0.05 -0.04 1.64 1.57 1oxvD1 LEU 107 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.81 1oxvD1 LEU 107 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.62 1oxvD1 THR 108 H -0.21 0.55 -0.25 -0.55 8.28 7.82 1oxvD1 THR 108 HA -0.10 -0.01 0.27 -0.75 4.39 3.80 1oxvD1 THR 108 HB -0.31 0.01 0.10 -0.04 4.32 4.08 1oxvD1 THR 108 HG23 -0.13 -0.03 -0.09 -0.04 1.22 0.92 1oxvD1 ASN 109 H -0.12 0.23 -0.25 -0.55 8.53 7.85 1oxvD1 ASN 109 HA -0.05 0.15 0.93 -0.75 4.76 5.03 1oxvD1 MET 110 H -0.05 0.49 -0.24 -0.55 8.47 8.11 1oxvD1 MET 110 HA -0.03 0.21 0.78 -0.75 4.52 4.72 1oxvD1 MET 110 HB2 -0.04 0.07 0.10 -0.04 2.15 2.23 1oxvD1 MET 110 HB3 -0.02 0.01 0.16 -0.04 2.03 2.14 1oxvD1 MET 110 HG2 -0.05 -0.08 -0.09 -0.04 2.63 2.37 1oxvD1 MET 110 HG3 -0.04 0.05 0.02 -0.04 2.56 2.55 1oxvD1 MET 110 HE3 -0.02 0.00 0.04 -0.04 2.10 2.09 1oxvD1 LYS 111 H -0.03 0.08 -0.32 -0.55 8.42 7.60 1oxvD1 LYS 111 HA -0.02 -0.02 0.23 -0.75 4.32 3.76 1oxvD1 MET 112 H -0.02 0.16 -0.19 -0.55 8.47 7.88 1oxvD1 MET 112 HA -0.00 0.13 0.94 -0.75 4.52 4.83 1oxvD1 MET 112 HB2 -0.01 0.04 -0.03 -0.04 2.15 2.11 1oxvD1 MET 112 HB3 -0.00 -0.12 -0.06 -0.04 2.03 1.81 1oxvD1 MET 112 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.48 1oxvD1 MET 112 HG3 -0.01 0.21 -0.38 -0.04 2.56 2.33 1oxvD1 MET 112 HE3 -0.01 -0.04 -0.20 -0.04 2.10 1.81 1oxvD1 SER 113 H 0.00 0.12 0.13 -0.55 8.46 8.16 1oxvD1 SER 113 HA 0.01 0.17 0.44 -0.75 4.49 4.35 1oxvD1 SER 113 HB2 0.01 -0.04 0.17 -0.04 3.95 4.05 1oxvD1 SER 113 HB3 0.01 0.14 0.14 -0.04 3.93 4.17 1oxvD1 LYS 114 H 0.02 0.17 0.17 -0.55 8.42 8.23 1oxvD1 LYS 114 HA 0.04 0.17 0.40 -0.75 4.32 4.17 1oxvD1 LYS 114 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 1oxvD1 LYS 114 HB3 0.02 -0.06 0.14 -0.04 1.79 1.85 1oxvD1 LYS 114 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.40 1oxvD1 LYS 114 HG3 0.04 0.05 0.03 -0.04 1.46 1.54 1oxvD1 LYS 114 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 1oxvD1 LYS 114 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1oxvD1 LYS 114 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1oxvD1 LYS 114 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1oxvD1 GLU 115 H 0.02 0.07 -0.12 -0.55 8.60 8.03 1oxvD1 GLU 115 HA 0.04 0.09 0.40 -0.75 4.29 4.06 1oxvD1 GLU 116 H 0.02 0.02 -0.24 -0.55 8.60 7.85 1oxvD1 GLU 116 HA 0.02 0.06 0.41 -0.75 4.29 4.03 1oxvD1 GLU 116 HB2 0.01 0.08 0.02 -0.04 2.09 2.16 1oxvD1 GLU 116 HB3 0.01 0.11 0.04 -0.04 1.99 2.10 1oxvD1 GLU 116 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1oxvD1 GLU 116 HG3 0.01 -0.16 0.08 -0.04 2.34 2.23 1oxvD1 ILE 117 H 0.03 0.49 -0.34 -0.55 8.25 7.89 1oxvD1 ILE 117 HA -0.00 0.10 0.38 -0.75 4.18 3.91 1oxvD1 ILE 117 HB 0.06 0.07 0.12 -0.04 1.89 2.09 1oxvD1 ILE 117 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.40 1oxvD1 ILE 117 HG13 0.00 -0.05 -0.14 -0.04 1.21 0.98 1oxvD1 ILE 117 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1oxvD1 ILE 117 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1oxvD1 ARG 118 H 0.11 0.51 -0.07 -0.55 8.46 8.46 1oxvD1 ARG 118 HA 0.35 -0.01 0.37 -0.75 4.34 4.30 1oxvD1 ARG 118 HB2 0.19 0.02 0.11 -0.04 1.90 2.18 1oxvD1 ARG 118 HB3 0.11 0.08 0.16 -0.04 1.80 2.11 1oxvD1 ARG 118 HG2 0.16 -0.01 -0.18 -0.04 1.67 1.60 1oxvD1 ARG 118 HG3 0.18 -0.04 0.01 -0.04 1.67 1.78 1oxvD1 ARG 118 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1oxvD1 ARG 118 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1oxvD1 LYS 119 H 0.07 0.57 -0.15 -0.55 8.42 8.34 1oxvD1 LYS 119 HA 0.07 -0.03 0.37 -0.75 4.32 3.98 1oxvD1 LYS 119 HB2 0.03 0.11 0.15 -0.04 1.87 2.12 1oxvD1 LYS 119 HB3 0.03 -0.01 0.01 -0.04 1.79 1.77 1oxvD1 LYS 119 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1oxvD1 LYS 119 HG3 0.04 0.17 0.07 -0.04 1.46 1.69 1oxvD1 LYS 119 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.59 1oxvD1 LYS 119 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1oxvD1 LYS 119 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.81 1oxvD1 LYS 119 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1oxvD1 ARG 120 H 0.02 0.52 -0.18 -0.55 8.46 8.27 1oxvD1 ARG 120 HA 0.01 0.01 0.45 -0.75 4.34 4.06 1oxvD1 ARG 120 HB2 -0.00 0.01 0.15 -0.04 1.90 2.01 1oxvD1 ARG 120 HB3 -0.02 0.06 0.18 -0.04 1.80 1.99 1oxvD1 ARG 120 HG2 -0.02 0.08 0.04 -0.04 1.67 1.74 1oxvD1 ARG 120 HG3 -0.02 -0.06 -0.15 -0.04 1.67 1.40 1oxvD1 ARG 120 HD2 -0.00 -0.15 0.11 -0.04 3.22 3.14 1oxvD1 ARG 120 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.18 1oxvD1 VAL 121 H -0.03 0.64 -0.03 -0.55 8.24 8.27 1oxvD1 VAL 121 HA -0.08 0.09 0.38 -0.75 4.13 3.76 1oxvD1 VAL 121 HB -0.20 0.03 0.12 -0.04 2.12 2.03 1oxvD1 VAL 121 HG13 -0.40 -0.03 -0.10 -0.04 0.97 0.40 1oxvD1 VAL 121 HG23 -0.39 0.06 -0.07 -0.04 0.95 0.50 1oxvD1 GLU 122 H 0.10 0.64 -0.13 -0.55 8.60 8.66 1oxvD1 GLU 122 HA 0.23 -0.05 0.40 -0.75 4.29 4.12 1oxvD1 GLU 122 HB2 0.15 0.14 0.12 -0.04 2.09 2.46 1oxvD1 GLU 122 HB3 0.28 -0.08 0.02 -0.04 1.99 2.17 1oxvD1 GLU 122 HG2 0.22 -0.09 0.01 -0.04 2.34 2.44 1oxvD1 GLU 122 HG3 0.25 0.21 0.08 -0.04 2.34 2.84 1oxvD1 GLU 123 H 0.05 0.62 -0.11 -0.55 8.60 8.62 1oxvD1 GLU 123 HA 0.01 -0.04 0.48 -0.75 4.29 3.99 1oxvD1 VAL 124 H 0.02 0.63 -0.11 -0.55 8.24 8.22 1oxvD1 VAL 124 HA 0.01 0.05 0.40 -0.75 4.13 3.84 1oxvD1 VAL 124 HB -0.00 0.11 0.06 -0.04 2.12 2.25 1oxvD1 VAL 124 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.90 1oxvD1 VAL 124 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.86 1oxvD1 ALA 125 H 0.05 0.63 -0.17 -0.55 8.40 8.37 1oxvD1 ALA 125 HA 0.04 0.01 0.33 -0.75 4.34 3.97 1oxvD1 ALA 125 HB3 0.12 0.00 -0.03 -0.04 1.41 1.46 1oxvD1 LYS 126 H 0.08 0.69 -0.18 -0.55 8.42 8.45 1oxvD1 LYS 126 HA 0.06 -0.15 0.52 -0.75 4.32 4.00 1oxvD1 LYS 126 HB2 -0.02 0.25 0.21 -0.04 1.87 2.27 1oxvD1 LYS 126 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1oxvD1 LYS 126 HG2 -0.25 -0.13 0.05 -0.04 1.46 1.09 1oxvD1 LYS 126 HG3 -0.18 0.12 0.08 -0.04 1.46 1.43 1oxvD1 LYS 126 HD2 -0.08 0.07 0.01 -0.04 1.69 1.64 1oxvD1 LYS 126 HD3 -0.15 -0.04 -0.00 -0.04 1.68 1.45 1oxvD1 LYS 126 HE2 -0.20 -0.04 -0.03 -0.04 2.99 2.69 1oxvD1 LYS 126 HE3 -0.66 -0.06 -0.03 -0.04 2.99 2.19 1oxvD1 ILE 127 H 0.02 0.49 -0.10 -0.55 8.25 8.11 1oxvD1 ILE 127 HA 0.01 0.01 0.43 -0.75 4.18 3.87 1oxvD1 ILE 127 HB 0.01 0.12 0.16 -0.04 1.89 2.13 1oxvD1 ILE 127 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1oxvD1 ILE 127 HG13 0.00 0.11 0.10 -0.04 1.21 1.38 1oxvD1 ILE 127 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1oxvD1 ILE 127 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 1oxvD1 LEU 128 H 0.02 0.48 -0.26 -0.55 8.37 8.06 1oxvD1 LEU 128 HA 0.01 0.13 0.61 -0.75 4.35 4.34 1oxvD1 LEU 128 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 1oxvD1 LEU 128 HB3 0.00 -0.12 0.03 -0.04 1.64 1.51 1oxvD1 LEU 128 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 1oxvD1 LEU 128 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1oxvD1 LEU 128 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.70 1oxvD1 ASP 129 H 0.05 0.35 -0.60 -0.55 8.40 7.65 1oxvD1 ASP 129 HA 0.09 -0.04 0.38 -0.75 4.63 4.31 1oxvD1 ASP 129 HB2 0.04 0.11 -0.16 -0.04 2.71 2.66 1oxvD1 ASP 129 HB3 0.06 0.07 0.07 -0.04 2.70 2.87 1oxvD1 ILE 130 H 0.08 0.61 -0.10 -0.55 8.25 8.30 1oxvD1 ILE 130 HA -0.09 0.13 0.66 -0.75 4.18 4.12 1oxvD1 ILE 130 HB -0.10 -0.11 0.06 -0.04 1.89 1.71 1oxvD1 ILE 130 HG12 0.01 0.11 -0.29 -0.04 1.49 1.28 1oxvD1 ILE 130 HG13 0.01 -0.04 -0.21 -0.04 1.21 0.93 1oxvD1 ILE 130 HG23 -0.03 0.06 -0.12 -0.04 0.93 0.80 1oxvD1 ILE 130 HD13 -0.02 -0.01 -0.28 -0.04 0.88 0.54 1oxvD1 HIS 131 H 0.23 0.25 -0.11 -0.55 8.41 8.23 1oxvD1 HIS 131 HA 0.04 0.08 0.32 -0.75 4.63 4.32 1oxvD1 HIS 131 HB2 0.06 0.06 -0.18 -0.04 3.26 3.16 1oxvD1 HIS 131 HB3 0.09 0.01 -0.01 -0.04 3.20 3.25 1oxvD1 HIS 131 HD2 0.05 0.07 0.08 -0.04 6.97 7.13 1oxvD1 HIS 131 HE1 0.03 -0.00 -0.05 -0.04 7.75 7.69 1oxvD1 HIS 132 H 0.39 0.12 -0.40 -0.55 8.41 7.97 1oxvD1 HIS 132 HA -0.03 0.14 0.39 -0.75 4.63 4.37 1oxvD1 HIS 132 HB2 -0.00 0.02 0.10 -0.04 3.26 3.34 1oxvD1 HIS 132 HB3 0.05 0.02 0.00 -0.04 3.20 3.23 1oxvD1 HIS 132 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.80 1oxvD1 HIS 132 HE1 -0.00 0.37 0.03 -0.04 7.75 8.11 1oxvD1 VAL 133 H -0.32 0.46 -0.53 -0.55 8.24 7.30 1oxvD1 VAL 133 HA -0.48 0.20 0.88 -0.75 4.13 3.98 1oxvD1 VAL 133 HB -0.72 -0.04 0.16 -0.04 2.12 1.48 1oxvD1 VAL 133 HG13 -0.72 -0.00 -0.15 -0.04 0.97 0.06 1oxvD1 VAL 133 HG23 -0.36 -0.01 -0.05 -0.04 0.95 0.48 1oxvD1 LEU 134 H -0.15 0.38 -0.15 -0.55 8.37 7.91 1oxvD1 LEU 134 HA -0.02 0.07 0.34 -0.75 4.35 3.98 1oxvD1 LEU 134 HB2 -0.11 0.09 0.11 -0.04 1.64 1.69 1oxvD1 LEU 134 HB3 0.08 -0.08 0.02 -0.04 1.64 1.62 1oxvD1 LEU 134 HG -0.09 0.11 0.10 -0.04 1.64 1.71 1oxvD1 LEU 134 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1oxvD1 LEU 134 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 1oxvD1 ASN 135 H -0.01 0.10 -0.45 -0.55 8.53 7.62 1oxvD1 ASN 135 HA -0.08 0.07 0.52 -0.75 4.76 4.51 1oxvD1 ASN 135 HB2 -0.02 0.02 0.04 -0.04 2.88 2.87 1oxvD1 ASN 135 HB3 -0.03 0.01 0.01 -0.04 2.79 2.73 1oxvD1 ASN 135 HD21 0.27 0.04 -0.06 -0.04 7.03 7.24 1oxvD1 ASN 135 HD22 0.06 -0.01 -0.14 -0.04 7.74 7.60 1oxvD1 HIS 136 H 0.14 0.39 -0.33 -0.55 8.41 8.07 1oxvD1 HIS 136 HA -0.06 0.05 0.51 -0.75 4.63 4.38 1oxvD1 HIS 136 HB2 -0.04 0.18 0.07 -0.04 3.26 3.43 1oxvD1 HIS 136 HB3 0.01 0.10 -0.12 -0.04 3.20 3.16 1oxvD1 HIS 136 HD2 0.01 0.18 -0.10 -0.04 6.97 7.01 1oxvD1 HIS 136 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74 1oxvD1 PHE 137 H 0.17 0.09 0.17 -0.55 8.34 8.21 1oxvD1 PHE 137 HA 0.07 0.25 0.67 -0.75 4.62 4.86 1oxvD1 PHE 137 HB2 0.01 -0.11 0.11 -0.04 3.15 3.12 1oxvD1 PHE 137 HB3 0.03 0.14 0.09 -0.04 3.06 3.29 1oxvD1 PHE 137 HD2 0.01 0.08 -0.17 -0.04 7.28 7.16 1oxvD1 PHE 137 HE2 0.01 0.06 -0.19 -0.04 7.38 7.22 1oxvD1 PHE 137 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1oxvD1 PRO 138 HA 0.13 0.05 0.26 -0.51 4.44 4.36 1oxvD1 PRO 138 HB2 0.10 0.01 -0.03 -0.04 2.28 2.32 1oxvD1 PRO 138 HB3 0.12 -0.00 0.01 -0.04 2.02 2.11 1oxvD1 PRO 138 HG2 0.14 0.09 -0.20 -0.04 2.03 2.02 1oxvD1 PRO 138 HG3 0.14 0.02 -0.02 -0.04 2.03 2.13 1oxvD1 PRO 138 HD2 0.29 0.22 0.21 -0.04 3.68 4.36 1oxvD1 PRO 138 HD3 0.22 0.42 0.28 -0.04 3.65 4.53 1oxvD1 ARG 139 H 0.13 0.13 -0.28 -0.55 8.46 7.89 1oxvD1 ARG 139 HA 0.06 0.11 0.42 -0.75 4.34 4.18 1oxvD1 ARG 139 HB2 0.04 0.00 0.08 -0.04 1.90 1.98 1oxvD1 ARG 139 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.79 1oxvD1 ARG 139 HG2 0.02 0.00 -0.03 -0.04 1.67 1.62 1oxvD1 ARG 139 HG3 0.02 0.02 0.09 -0.04 1.67 1.76 1oxvD1 ARG 139 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1oxvD1 ARG 139 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1oxvD1 GLU 140 H 0.13 0.35 -0.25 -0.55 8.60 8.28 1oxvD1 GLU 140 HA 0.07 0.13 0.65 -0.75 4.29 4.38 1oxvD1 GLU 140 HB2 0.04 -0.03 0.08 -0.04 2.09 2.13 1oxvD1 GLU 140 HB3 0.00 -0.02 0.10 -0.04 1.99 2.04 1oxvD1 GLU 140 HG2 0.16 0.67 0.17 -0.04 2.34 3.31 1oxvD1 GLU 140 HG3 0.01 -0.14 0.13 -0.04 2.34 2.29 1oxvD1 LEU 141 H 0.11 0.38 -0.52 -0.55 8.37 7.79 1oxvD1 LEU 141 HA 0.11 0.07 0.79 -0.75 4.35 4.56 1oxvD1 LEU 141 HB2 0.09 0.19 0.03 -0.04 1.64 1.92 1oxvD1 LEU 141 HB3 0.06 -0.13 -0.02 -0.04 1.64 1.50 1oxvD1 LEU 141 HG 0.13 0.08 -0.28 -0.04 1.64 1.53 1oxvD1 LEU 141 HD13 0.06 -0.00 -0.18 -0.04 0.93 0.76 1oxvD1 LEU 141 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.75 1oxvD1 SER 142 H 0.05 0.06 0.15 -0.55 8.46 8.18 1oxvD1 SER 142 HA 0.06 0.21 0.59 -0.75 4.49 4.60 1oxvD1 SER 142 HB2 0.05 -0.01 0.17 -0.04 3.95 4.12 1oxvD1 SER 142 HB3 0.05 0.13 0.14 -0.04 3.93 4.21 1oxvD1 GLY 143 H 0.06 0.18 0.17 -0.55 8.43 8.30 1oxvD1 GLY 143 HA2 0.11 0.16 0.39 -0.51 4.01 4.17 1oxvD1 GLY 143 HA3 0.08 0.08 0.36 -0.51 4.01 4.02 1oxvD1 GLY 144 H 0.05 0.07 -0.12 -0.55 8.43 7.89 1oxvD1 GLY 144 HA2 0.05 0.11 0.37 -0.51 4.01 4.03 1oxvD1 GLY 144 HA3 0.04 0.08 0.24 -0.51 4.01 3.86 1oxvD1 GLN 145 H 0.04 0.02 -0.34 -0.55 8.47 7.65 1oxvD1 GLN 145 HA 0.01 0.15 0.49 -0.75 4.36 4.25 1oxvD1 GLN 145 HB2 0.03 -0.01 0.14 -0.04 2.15 2.26 1oxvD1 GLN 145 HB3 -0.02 0.05 0.01 -0.04 2.02 2.03 1oxvD1 GLN 145 HG2 -0.03 0.12 0.04 -0.04 2.40 2.48 1oxvD1 GLN 145 HG3 0.02 -0.09 0.01 -0.04 2.39 2.29 1oxvD1 GLN 145 HE21 -0.02 0.03 0.02 -0.04 6.97 6.95 1oxvD1 GLN 145 HE22 0.00 0.07 0.02 -0.04 7.69 7.74 1oxvD1 GLN 146 H 0.09 0.53 -0.21 -0.55 8.47 8.33 1oxvD1 GLN 146 HA 0.11 0.03 0.40 -0.75 4.36 4.14 1oxvD1 GLN 146 HB2 0.22 0.11 0.13 -0.04 2.15 2.57 1oxvD1 GLN 146 HB3 0.40 -0.04 -0.02 -0.04 2.02 2.32 1oxvD1 GLN 146 HG2 0.16 -0.07 -0.00 -0.04 2.40 2.45 1oxvD1 GLN 146 HG3 0.12 0.00 -0.10 -0.04 2.39 2.37 1oxvD1 GLN 146 HE21 0.06 -0.08 -0.05 -0.04 6.97 6.85 1oxvD1 GLN 146 HE22 0.09 0.32 -0.04 -0.04 7.69 8.02 1oxvD1 GLN 147 H 0.06 0.44 -0.18 -0.55 8.47 8.25 1oxvD1 GLN 147 HA -0.39 0.03 0.36 -0.75 4.36 3.60 1oxvD1 GLN 147 HB2 0.02 0.00 0.06 -0.04 2.15 2.19 1oxvD1 GLN 147 HB3 -0.00 0.09 0.09 -0.04 2.02 2.16 1oxvD1 GLN 147 HG2 -0.13 -0.01 -0.18 -0.04 2.40 2.04 1oxvD1 GLN 147 HG3 -0.12 0.00 -0.03 -0.04 2.39 2.20 1oxvD1 GLN 147 HE21 0.14 0.08 0.01 -0.04 6.97 7.16 1oxvD1 GLN 147 HE22 0.07 -0.00 -0.09 -0.04 7.69 7.63 1oxvD1 ARG 148 H -0.02 0.39 -0.31 -0.55 8.46 7.97 1oxvD1 ARG 148 HA -0.05 0.04 0.40 -0.75 4.34 3.99 1oxvD1 ARG 148 HB2 -0.01 0.01 0.16 -0.04 1.90 2.03 1oxvD1 ARG 148 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 1oxvD1 ARG 148 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 1oxvD1 ARG 148 HG3 0.00 0.10 0.07 -0.04 1.67 1.80 1oxvD1 ARG 148 HD2 0.02 -0.16 -0.10 -0.04 3.22 2.94 1oxvD1 ARG 148 HD3 0.02 0.46 0.02 -0.04 3.22 3.68 1oxvD1 VAL 149 H -0.02 0.53 -0.21 -0.55 8.24 7.99 1oxvD1 VAL 149 HA -0.02 0.02 0.40 -0.75 4.13 3.78 1oxvD1 VAL 149 HB 0.04 0.08 0.14 -0.04 2.12 2.34 1oxvD1 VAL 149 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1oxvD1 VAL 149 HG23 0.01 0.05 -0.01 -0.04 0.95 0.95 1oxvD1 ALA 150 H -0.14 0.57 -0.13 -0.55 8.40 8.15 1oxvD1 ALA 150 HA -0.07 0.02 0.41 -0.75 4.34 3.95 1oxvD1 ALA 150 HB3 -0.61 0.01 0.05 -0.04 1.41 0.82 1oxvD1 LEU 151 H -0.16 0.57 -0.22 -0.55 8.37 8.00 1oxvD1 LEU 151 HA -0.11 0.02 0.40 -0.75 4.35 3.90 1oxvD1 LEU 151 HB2 -0.08 0.11 0.13 -0.04 1.64 1.75 1oxvD1 LEU 151 HB3 -0.05 0.01 -0.13 -0.04 1.64 1.43 1oxvD1 LEU 151 HG -0.15 -0.01 -0.05 -0.04 1.64 1.39 1oxvD1 LEU 151 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1oxvD1 LEU 151 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1oxvD1 ALA 152 H -0.05 0.59 -0.15 -0.55 8.40 8.24 1oxvD1 ALA 152 HA -0.02 0.04 0.35 -0.75 4.34 3.95 1oxvD1 ALA 152 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1oxvD1 ARG 153 H -0.02 0.55 -0.21 -0.55 8.46 8.23 1oxvD1 ARG 153 HA 0.01 0.07 0.51 -0.75 4.34 4.18 1oxvD1 ARG 153 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1oxvD1 ARG 153 HB3 0.02 0.10 0.13 -0.04 1.80 2.01 1oxvD1 ARG 153 HG2 0.08 -0.02 -0.07 -0.04 1.67 1.62 1oxvD1 ARG 153 HG3 0.09 0.11 0.17 -0.04 1.67 2.00 1oxvD1 ARG 153 HD2 0.18 -0.05 0.06 -0.04 3.22 3.36 1oxvD1 ARG 153 HD3 0.12 -0.06 -0.01 -0.04 3.22 3.23 1oxvD1 ALA 154 H -0.02 0.38 -0.30 -0.55 8.40 7.92 1oxvD1 ALA 154 HA 0.02 0.02 0.59 -0.75 4.34 4.21 1oxvD1 ALA 154 HB3 -0.01 0.00 0.00 -0.04 1.41 1.36 1oxvD1 LEU 155 H -0.01 0.36 -0.43 -0.55 8.37 7.74 1oxvD1 LEU 155 HA 0.00 0.17 0.77 -0.75 4.35 4.54 1oxvD1 LEU 155 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 1oxvD1 LEU 155 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 1oxvD1 LEU 155 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 1oxvD1 LEU 155 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1oxvD1 LEU 155 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1oxvD1 VAL 156 H -0.00 0.30 -0.24 -0.55 8.24 7.75 1oxvD1 VAL 156 HA -0.01 0.03 0.23 -0.75 4.13 3.62 1oxvD1 VAL 156 HB -0.02 0.09 0.13 -0.04 2.12 2.28 1oxvD1 VAL 156 HG13 -0.01 0.11 0.02 -0.04 0.97 1.06 1oxvD1 VAL 156 HG23 -0.05 -0.02 -0.07 -0.04 0.95 0.77 1oxvD1 LYS 157 H 0.00 0.16 -0.33 -0.55 8.42 7.69 1oxvD1 LYS 157 HA -0.01 0.11 0.63 -0.75 4.32 4.30 1oxvD1 LYS 157 HB2 0.01 0.06 -0.07 -0.04 1.87 1.82 1oxvD1 LYS 157 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 1oxvD1 LYS 157 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.18 1oxvD1 LYS 157 HG3 0.00 -0.00 -0.07 -0.04 1.46 1.35 1oxvD1 LYS 157 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1oxvD1 LYS 157 HD3 -0.02 0.10 -0.05 -0.04 1.68 1.67 1oxvD1 LYS 157 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1oxvD1 LYS 157 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 1oxvD1 ASP 158 H 0.00 0.39 -0.52 -0.55 8.40 7.72 1oxvD1 ASP 158 HA 0.00 0.07 0.28 -0.75 4.63 4.23 1oxvD1 ASP 158 HB2 0.00 -0.06 -0.17 -0.04 2.71 2.44 1oxvD1 ASP 158 HB3 0.00 0.12 -0.02 -0.04 2.70 2.76 1oxvD1 PRO 159 HA 0.02 0.05 0.29 -0.51 4.44 4.30 1oxvD1 PRO 159 HB2 0.03 -0.00 -0.12 -0.04 2.28 2.14 1oxvD1 PRO 159 HB3 0.03 0.01 -0.49 -0.04 2.02 1.53 1oxvD1 PRO 159 HG2 0.01 -0.02 -0.16 -0.04 2.03 1.82 1oxvD1 PRO 159 HG3 0.02 0.21 -0.02 -0.04 2.03 2.19 1oxvD1 PRO 159 HD2 0.01 0.11 0.09 -0.04 3.68 3.85 1oxvD1 PRO 159 HD3 0.01 -0.04 -0.18 -0.04 3.65 3.40 1oxvD1 SER 160 H 0.04 0.52 0.32 -0.55 8.46 8.79 1oxvD1 SER 160 HA 0.01 0.23 0.81 -0.75 4.49 4.79 1oxvD1 SER 160 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 1oxvD1 SER 160 HB3 0.00 -0.08 -0.03 -0.04 3.93 3.78 1oxvD1 LEU 161 H 0.03 0.34 0.20 -0.55 8.37 8.39 1oxvD1 LEU 161 HA -0.01 0.29 0.92 -0.75 4.35 4.79 1oxvD1 LEU 161 HB2 -0.06 -0.01 -0.11 -0.04 1.64 1.42 1oxvD1 LEU 161 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 1oxvD1 LEU 161 HG 0.03 -0.03 -0.44 -0.04 1.64 1.16 1oxvD1 LEU 161 HD13 -0.05 0.03 -0.18 -0.04 0.93 0.69 1oxvD1 LEU 161 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.62 1oxvD1 LEU 162 H 0.00 0.73 0.29 -0.55 8.37 8.85 1oxvD1 LEU 162 HA 0.02 0.25 1.00 -0.75 4.35 4.87 1oxvD1 LEU 162 HB2 0.00 0.05 -0.15 -0.04 1.64 1.50 1oxvD1 LEU 162 HB3 0.00 0.01 0.07 -0.04 1.64 1.67 1oxvD1 LEU 162 HG -0.02 -0.08 -0.35 -0.04 1.64 1.15 1oxvD1 LEU 162 HD13 -0.01 0.04 -0.21 -0.04 0.93 0.71 1oxvD1 LEU 162 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1oxvD1 LEU 163 H 0.04 0.71 0.33 -0.55 8.37 8.91 1oxvD1 LEU 163 HA -0.01 0.23 1.04 -0.75 4.35 4.86 1oxvD1 LEU 163 HB2 0.14 -0.05 0.14 -0.04 1.64 1.83 1oxvD1 LEU 163 HB3 0.02 -0.09 -0.05 -0.04 1.64 1.48 1oxvD1 LEU 163 HG 0.08 0.09 -0.23 -0.04 1.64 1.54 1oxvD1 LEU 163 HD13 0.17 0.01 -0.16 -0.04 0.93 0.90 1oxvD1 LEU 163 HD23 0.04 0.01 -0.17 -0.04 0.89 0.72 1oxvD1 LEU 164 H -0.09 0.77 0.36 -0.55 8.37 8.87 1oxvD1 LEU 164 HA -0.19 0.25 1.00 -0.75 4.35 4.65 1oxvD1 LEU 164 HB2 -0.16 -0.05 0.21 -0.04 1.64 1.59 1oxvD1 LEU 164 HB3 -0.27 -0.05 0.02 -0.04 1.64 1.30 1oxvD1 LEU 164 HG -0.08 0.04 -0.32 -0.04 1.64 1.24 1oxvD1 LEU 164 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.68 1oxvD1 LEU 164 HD23 -0.13 0.05 -0.17 -0.04 0.89 0.60 1oxvD1 ASP 165 H -0.37 0.68 0.20 -0.55 8.40 8.36 1oxvD1 ASP 165 HA -0.25 0.07 0.98 -0.75 4.63 4.67 1oxvD1 ASP 165 HB2 -0.98 0.07 -0.04 -0.04 2.71 1.72 1oxvD1 ASP 165 HB3 -0.66 -0.15 0.24 -0.04 2.70 2.09 1oxvD1 GLU 166 H -0.19 0.64 0.25 -0.55 8.60 8.75 1oxvD1 GLU 166 HA -0.20 0.00 0.44 -0.75 4.29 3.79 1oxvD1 GLU 166 HB2 -0.08 0.14 0.14 -0.04 2.09 2.25 1oxvD1 GLU 166 HB3 -0.16 -0.07 0.20 -0.04 1.99 1.91 1oxvD1 GLU 166 HG2 -0.18 0.18 -0.00 -0.04 2.34 2.30 1oxvD1 GLU 166 HG3 -0.11 -0.04 -0.20 -0.04 2.34 1.95 1oxvD1 PRO 167 HA -0.10 0.22 0.27 -0.51 4.44 4.32 1oxvD1 PRO 167 HB2 -0.68 0.05 -0.15 -0.04 2.28 1.46 1oxvD1 PRO 167 HB3 -0.41 0.08 -0.05 -0.04 2.02 1.59 1oxvD1 PRO 167 HG2 -2.02 -0.06 -0.03 -0.04 2.03 -0.12 1oxvD1 PRO 167 HG3 -0.90 0.12 -0.06 -0.04 2.03 1.15 1oxvD1 PRO 167 HD2 -0.38 0.07 0.12 -0.04 3.68 3.45 1oxvD1 PRO 167 HD3 -0.34 0.10 -0.32 -0.04 3.65 3.05 1oxvD1 PHE 168 H -0.31 0.09 -0.21 -0.55 8.34 7.36 1oxvD1 PHE 168 HA 0.05 0.22 0.60 -0.75 4.62 4.75 1oxvD1 PHE 168 HB2 0.01 -0.03 -0.01 -0.04 3.15 3.08 1oxvD1 PHE 168 HB3 0.02 -0.04 0.07 -0.04 3.06 3.07 1oxvD1 PHE 168 HD2 0.00 -0.01 -0.17 -0.04 7.28 7.06 1oxvD1 PHE 168 HE2 -0.02 0.10 -0.16 -0.04 7.38 7.25 1oxvD1 PHE 168 HZ -0.03 0.10 -0.12 -0.04 7.32 7.23 1oxvD1 SER 169 H 0.07 0.30 -0.41 -0.55 8.46 7.88 1oxvD1 ASN 170 H 0.16 0.18 -0.28 -0.55 8.53 8.03 1oxvD1 LEU 171 H 0.10 0.44 -0.52 -0.55 8.37 7.84 1oxvD1 ASP 172 H 0.04 0.16 0.11 -0.55 8.40 8.16 1oxvD1 ALA 173 H 0.00 0.24 0.14 -0.55 8.40 8.24 1oxvD1 ARG 174 H -0.01 0.26 0.25 -0.55 8.46 8.41 1oxvD1 MET 175 H -0.00 0.16 -0.36 -0.55 8.47 7.72 1oxvD1 MET 175 HA -0.01 0.16 0.44 -0.75 4.52 4.36 1oxvD1 MET 175 HB2 0.02 -0.06 0.00 -0.04 2.15 2.08 1oxvD1 MET 175 HB3 0.03 0.06 -0.05 -0.04 2.03 2.03 1oxvD1 MET 175 HG2 0.02 0.00 -0.02 -0.04 2.63 2.59 1oxvD1 MET 175 HG3 0.02 0.00 0.03 -0.04 2.56 2.57 1oxvD1 MET 175 HE3 0.05 0.03 0.07 -0.04 2.10 2.20 1oxvD1 ARG 176 H -0.02 0.08 -0.38 -0.55 8.46 7.59 1oxvD1 ARG 176 HA -0.11 0.08 0.30 -0.75 4.34 3.86 1oxvD1 ASP 177 H -0.07 0.29 -0.32 -0.55 8.40 7.75 1oxvD1 SER 178 H -0.06 0.32 -0.25 -0.55 8.46 7.92 1oxvD1 SER 178 HA -0.05 0.06 0.42 -0.75 4.49 4.17 1oxvD1 SER 178 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 1oxvD1 SER 178 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.92 1oxvD1 ALA 179 H -0.10 0.60 -0.13 -0.55 8.40 8.23 1oxvD1 ALA 179 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1oxvD1 ALA 179 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 1oxvD1 ARG 180 H -0.40 0.65 -0.15 -0.55 8.46 8.00 1oxvD1 ARG 180 HA -0.34 0.00 0.39 -0.75 4.34 3.64 1oxvD1 ARG 180 HB2 -0.22 0.12 0.10 -0.04 1.90 1.85 1oxvD1 ARG 180 HB3 -0.17 0.03 -0.06 -0.04 1.80 1.56 1oxvD1 ARG 180 HG2 -0.75 -0.06 -0.02 -0.04 1.67 0.80 1oxvD1 ARG 180 HG3 -0.84 0.16 0.03 -0.04 1.67 0.98 1oxvD1 ARG 180 HD2 -0.19 -0.02 -0.14 -0.04 3.22 2.83 1oxvD1 ARG 180 HD3 -0.13 0.06 -0.07 -0.04 3.22 3.04 1oxvD1 ALA 181 H -0.11 0.41 -0.22 -0.55 8.40 7.94 1oxvD1 ALA 181 HA -0.04 0.06 0.41 -0.75 4.34 4.02 1oxvD1 ALA 181 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1oxvD1 LEU 182 H -0.03 0.50 -0.20 -0.55 8.37 8.10 1oxvD1 LEU 182 HA -0.00 0.02 0.39 -0.75 4.35 4.01 1oxvD1 LEU 182 HB2 -0.00 0.00 0.09 -0.04 1.64 1.69 1oxvD1 LEU 182 HB3 0.01 0.09 0.14 -0.04 1.64 1.85 1oxvD1 LEU 182 HG 0.01 -0.00 -0.29 -0.04 1.64 1.32 1oxvD1 LEU 182 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1oxvD1 LEU 182 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1oxvD1 VAL 183 H 0.04 0.47 -0.19 -0.55 8.24 8.01 1oxvD1 VAL 183 HA 0.03 0.01 0.31 -0.75 4.13 3.74 1oxvD1 VAL 183 HB 0.16 0.11 0.10 -0.04 2.12 2.46 1oxvD1 VAL 183 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 1oxvD1 VAL 183 HG23 0.18 0.01 -0.03 -0.04 0.95 1.06 1oxvD1 LYS 184 H 0.02 0.44 -0.21 -0.55 8.42 8.11 1oxvD1 LYS 184 HA 0.02 0.04 0.48 -0.75 4.32 4.11 1oxvD1 LYS 184 HB2 -0.00 0.08 0.17 -0.04 1.87 2.08 1oxvD1 LYS 184 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1oxvD1 LYS 184 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 1oxvD1 LYS 184 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 1oxvD1 LYS 184 HD2 -0.00 -0.08 0.05 -0.04 1.69 1.61 1oxvD1 LYS 184 HD3 0.00 0.16 0.15 -0.04 1.68 1.96 1oxvD1 LYS 184 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.79 1oxvD1 LYS 184 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 1oxvD1 GLU 185 H 0.00 0.58 -0.08 -0.55 8.60 8.56 1oxvD1 GLU 185 HA -0.00 -0.02 0.43 -0.75 4.29 3.95 1oxvD1 GLU 185 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.10 1oxvD1 GLU 185 HB3 -0.00 0.10 0.21 -0.04 1.99 2.26 1oxvD1 GLU 185 HG2 0.00 0.05 -0.27 -0.04 2.34 2.08 1oxvD1 GLU 185 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.25 1oxvD1 VAL 186 H 0.01 0.68 -0.11 -0.55 8.24 8.26 1oxvD1 VAL 186 HA 0.00 0.02 0.39 -0.75 4.13 3.79 1oxvD1 VAL 186 HB 0.00 0.08 0.07 -0.04 2.12 2.22 1oxvD1 VAL 186 HG13 -0.00 -0.01 -0.25 -0.04 0.97 0.67 1oxvD1 VAL 186 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1oxvD1 GLN 187 H 0.01 0.53 -0.18 -0.55 8.47 8.29 1oxvD1 GLN 187 HA 0.00 -0.01 0.43 -0.75 4.36 4.02 1oxvD1 GLN 187 HB2 0.01 0.00 0.08 -0.04 2.15 2.20 1oxvD1 GLN 187 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1oxvD1 GLN 187 HG2 0.01 0.09 -0.04 -0.04 2.40 2.42 1oxvD1 GLN 187 HG3 0.01 -0.10 -0.09 -0.04 2.39 2.17 1oxvD1 GLN 187 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1oxvD1 GLN 187 HE22 0.00 0.57 -0.11 -0.04 7.69 8.11 1oxvD1 SER 188 H 0.00 0.49 -0.16 -0.55 8.46 8.25 1oxvD1 SER 188 HA 0.00 0.05 0.46 -0.75 4.49 4.25 1oxvD1 SER 188 HB2 0.00 0.11 0.18 -0.04 3.95 4.20 1oxvD1 SER 188 HB3 -0.00 -0.07 0.01 -0.04 3.93 3.83 1oxvD1 ARG 189 H 0.00 0.51 -0.05 -0.55 8.46 8.36 1oxvD1 ARG 189 HA -0.00 -0.04 0.36 -0.75 4.34 3.91 1oxvD1 ARG 189 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.94 1oxvD1 ARG 189 HB3 0.00 0.09 0.14 -0.04 1.80 2.00 1oxvD1 ARG 189 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1oxvD1 ARG 189 HG3 -0.00 0.04 -0.20 -0.04 1.67 1.47 1oxvD1 ARG 189 HD2 -0.00 0.03 0.12 -0.04 3.22 3.33 1oxvD1 ARG 189 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.17 1oxvD1 LEU 190 H 0.00 0.30 -0.37 -0.55 8.37 7.75 1oxvD1 LEU 190 HA 0.00 0.16 0.94 -0.75 4.35 4.70 1oxvD1 LEU 190 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 1oxvD1 LEU 190 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1oxvD1 LEU 190 HG -0.00 -0.05 -0.17 -0.04 1.64 1.38 1oxvD1 LEU 190 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1oxvD1 LEU 190 HD23 0.00 0.02 -0.05 -0.04 0.89 0.81 1oxvD1 GLY 191 H 0.00 0.50 0.01 -0.55 8.43 8.40 1oxvD1 GLY 191 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 1oxvD1 GLY 191 HA3 -0.00 -0.02 0.44 -0.51 4.01 3.92 1oxvD1 VAL 192 H 0.00 -0.01 -0.20 -0.55 8.24 7.48 1oxvD1 VAL 192 HA -0.00 0.19 0.42 -0.75 4.13 3.98 1oxvD1 VAL 192 HB 0.00 0.02 -0.28 -0.04 2.12 1.82 1oxvD1 VAL 192 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1oxvD1 VAL 192 HG23 0.00 -0.05 -0.20 -0.04 0.95 0.66 1oxvD1 THR 193 H -0.02 0.58 0.46 -0.55 8.28 8.76 1oxvD1 THR 193 HA -0.01 0.06 0.75 -0.75 4.39 4.44 1oxvD1 THR 193 HB -0.06 -0.04 0.30 -0.04 4.32 4.48 1oxvD1 THR 193 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.13 1oxvD1 LEU 194 H 0.02 0.72 0.33 -0.55 8.37 8.90 1oxvD1 LEU 194 HA 0.01 0.27 1.11 -0.75 4.35 4.98 1oxvD1 LEU 194 HB2 0.01 0.08 -0.18 -0.04 1.64 1.52 1oxvD1 LEU 194 HB3 0.03 -0.02 0.15 -0.04 1.64 1.75 1oxvD1 LEU 194 HG 0.02 -0.10 -0.40 -0.04 1.64 1.13 1oxvD1 LEU 194 HD13 -0.00 0.04 -0.11 -0.04 0.93 0.82 1oxvD1 LEU 194 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 1oxvD1 LEU 195 H 0.02 0.68 0.35 -0.55 8.37 8.88 1oxvD1 LEU 195 HA 0.14 0.35 1.08 -0.75 4.35 5.18 1oxvD1 LEU 195 HB2 0.05 0.04 -0.01 -0.04 1.64 1.68 1oxvD1 LEU 195 HB3 0.07 -0.12 0.06 -0.04 1.64 1.61 1oxvD1 LEU 195 HG 0.15 0.03 -0.07 -0.04 1.64 1.71 1oxvD1 LEU 195 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.90 1oxvD1 LEU 195 HD23 0.31 0.02 -0.17 -0.04 0.89 1.01 1oxvD1 VAL 196 H 0.06 0.66 0.37 -0.55 8.24 8.78 1oxvD1 VAL 196 HA -0.07 0.32 1.17 -0.75 4.13 4.80 1oxvD1 VAL 196 HB -0.02 0.05 -0.09 -0.04 2.12 2.02 1oxvD1 VAL 196 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 1oxvD1 VAL 196 HG23 -0.12 -0.02 -0.02 -0.04 0.95 0.75 1oxvD1 VAL 197 H -0.10 0.56 0.44 -0.55 8.24 8.58 1oxvD1 VAL 197 HA -0.02 0.29 1.24 -0.75 4.13 4.88 1oxvD1 VAL 197 HB -0.01 -0.05 0.07 -0.04 2.12 2.10 1oxvD1 VAL 197 HG13 0.09 0.03 -0.16 -0.04 0.97 0.89 1oxvD1 VAL 197 HG23 -0.09 0.00 -0.02 -0.04 0.95 0.81 1oxvD1 SER 198 H -0.04 0.76 0.43 -0.55 8.46 9.06 1oxvD1 SER 198 HA -0.19 0.00 0.54 -0.75 4.49 4.10 1oxvD1 SER 198 HB2 -0.10 0.16 -0.06 -0.04 3.95 3.91 1oxvD1 SER 198 HB3 -0.03 0.12 -0.11 -0.04 3.93 3.87 1oxvD1 HIS 199 H -0.53 0.14 0.20 -0.55 8.41 7.67 1oxvD1 HIS 199 HA 0.02 0.25 0.94 -0.75 4.63 5.08 1oxvD1 HIS 199 HB2 0.02 -0.01 0.20 -0.04 3.26 3.44 1oxvD1 HIS 199 HB3 0.02 0.06 0.14 -0.04 3.20 3.38 1oxvD1 HIS 199 HD2 0.03 0.03 -0.34 -0.04 6.97 6.65 1oxvD1 HIS 199 HE1 0.02 0.04 0.04 -0.04 7.75 7.80 1oxvD1 ASP 200 H 0.04 -0.01 -0.14 -0.55 8.40 7.74 1oxvD1 ASP 200 HA 0.16 0.34 0.90 -0.75 4.63 5.28 1oxvD1 ASP 200 HB2 0.22 0.03 0.02 -0.04 2.71 2.93 1oxvD1 ASP 200 HB3 0.11 -0.08 0.14 -0.04 2.70 2.84 1oxvD1 PRO 201 HA 0.13 0.05 0.30 -0.51 4.44 4.41 1oxvD1 PRO 201 HB2 0.13 -0.01 -0.06 -0.04 2.28 2.30 1oxvD1 PRO 201 HB3 0.20 0.17 0.08 -0.04 2.02 2.42 1oxvD1 PRO 201 HG2 0.10 0.03 0.01 -0.04 2.03 2.13 1oxvD1 PRO 201 HG3 0.10 0.41 0.14 -0.04 2.03 2.63 1oxvD1 PRO 201 HD2 0.09 0.01 0.21 -0.04 3.68 3.95 1oxvD1 PRO 201 HD3 0.11 0.39 0.33 -0.04 3.65 4.43 1oxvD1 ALA 202 H 0.09 0.11 -0.23 -0.55 8.40 7.83 1oxvD1 ALA 202 HA 0.08 0.14 0.42 -0.75 4.34 4.22 1oxvD1 ALA 202 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1oxvD1 ASP 203 H 0.11 0.10 -0.25 -0.55 8.40 7.82 1oxvD1 ASP 203 HA 0.12 0.06 0.31 -0.75 4.63 4.37 1oxvD1 ASP 203 HB2 0.13 0.14 0.08 -0.04 2.71 3.02 1oxvD1 ASP 203 HB3 0.27 0.02 -0.06 -0.04 2.70 2.90 1oxvD1 ILE 204 H 0.10 0.23 -0.42 -0.55 8.25 7.61 1oxvD1 ILE 204 HA 0.01 0.03 0.31 -0.75 4.18 3.77 1oxvD1 ILE 204 HB 0.05 0.03 0.05 -0.04 1.89 1.97 1oxvD1 ILE 204 HG12 -0.06 0.00 -0.23 -0.04 1.49 1.16 1oxvD1 ILE 204 HG13 -0.09 -0.03 -0.11 -0.04 1.21 0.95 1oxvD1 ILE 204 HG23 -0.14 0.01 -0.28 -0.04 0.93 0.48 1oxvD1 ILE 204 HD13 -0.00 0.01 -0.24 -0.04 0.88 0.60 1oxvD1 PHE 205 H 0.23 0.58 0.02 -0.55 8.34 8.62 1oxvD1 PHE 205 HA -0.04 0.05 0.42 -0.75 4.62 4.30 1oxvD1 PHE 205 HB2 -0.02 0.08 0.15 -0.04 3.15 3.32 1oxvD1 PHE 205 HB3 -0.05 -0.01 -0.08 -0.04 3.06 2.89 1oxvD1 PHE 205 HD2 -0.04 0.05 0.02 -0.04 7.28 7.27 1oxvD1 PHE 205 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.30 1oxvD1 PHE 205 HZ -0.16 0.02 -0.15 -0.04 7.32 6.98 1oxvD1 ALA 206 H 0.10 0.27 -0.57 -0.55 8.40 7.65 1oxvD1 ALA 206 HA 0.04 0.05 0.40 -0.75 4.34 4.08 1oxvD1 ALA 206 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 1oxvD1 ILE 207 H 0.03 0.18 -0.22 -0.55 8.25 7.69 1oxvD1 ILE 207 HA 0.02 0.21 0.85 -0.75 4.18 4.51 1oxvD1 ILE 207 HB 0.07 0.02 0.06 -0.04 1.89 1.99 1oxvD1 ILE 207 HG12 0.08 0.07 -0.09 -0.04 1.49 1.50 1oxvD1 ILE 207 HG13 0.06 -0.10 -0.35 -0.04 1.21 0.77 1oxvD1 ILE 207 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 1oxvD1 ILE 207 HD13 0.35 -0.02 -0.05 -0.04 0.88 1.12 1oxvD1 ALA 208 H -0.04 0.51 0.13 -0.55 8.40 8.45 1oxvD1 ALA 208 HA -0.05 0.09 0.35 -0.75 4.34 3.98 1oxvD1 ALA 208 HB3 -0.16 0.01 0.00 -0.04 1.41 1.23 1oxvD1 ASP 209 H -0.05 0.59 0.43 -0.55 8.40 8.82 1oxvD1 ASP 209 HA -0.06 0.14 0.90 -0.75 4.63 4.85 1oxvD1 ASP 209 HB2 -0.00 0.00 0.25 -0.04 2.71 2.92 1oxvD1 ASP 209 HB3 -0.01 -0.07 0.17 -0.04 2.70 2.75 1oxvD1 ARG 210 H -0.14 0.35 0.33 -0.55 8.46 8.45 1oxvD1 ARG 210 HA -0.14 0.14 0.63 -0.75 4.34 4.21 1oxvD1 ARG 210 HB2 0.03 0.01 -0.17 -0.04 1.90 1.73 1oxvD1 ARG 210 HB3 0.09 -0.04 0.01 -0.04 1.80 1.82 1oxvD1 ARG 210 HG2 0.06 -0.02 -0.07 -0.04 1.67 1.60 1oxvD1 ARG 210 HG3 -0.02 -0.04 -0.25 -0.04 1.67 1.32 1oxvD1 ARG 210 HD2 0.08 -0.02 -0.07 -0.04 3.22 3.18 1oxvD1 ARG 210 HD3 0.05 0.02 -0.04 -0.04 3.22 3.21 1oxvD1 VAL 211 H -0.25 0.69 0.33 -0.55 8.24 8.45 1oxvD1 VAL 211 HA -0.81 0.26 1.21 -0.75 4.13 4.03 1oxvD1 VAL 211 HB -0.30 -0.01 -0.19 -0.04 2.12 1.58 1oxvD1 VAL 211 HG13 -0.21 -0.00 -0.15 -0.04 0.97 0.57 1oxvD1 VAL 211 HG23 -0.18 -0.02 -0.31 -0.04 0.95 0.40 1oxvD1 GLY 212 H -0.35 0.68 0.46 -0.55 8.43 8.67 1oxvD1 GLY 212 HA2 -0.02 0.31 1.13 -0.51 4.01 4.92 1oxvD1 GLY 212 HA3 0.05 -0.02 0.38 -0.51 4.01 3.92 1oxvD1 VAL 213 H -0.03 0.60 0.34 -0.55 8.24 8.60 1oxvD1 VAL 213 HA -0.03 0.32 1.07 -0.75 4.13 4.73 1oxvD1 VAL 213 HB -0.02 -0.12 0.17 -0.04 2.12 2.12 1oxvD1 VAL 213 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 1oxvD1 VAL 213 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1oxvD1 LEU 214 H -0.03 0.69 0.32 -0.55 8.37 8.81 1oxvD1 LEU 214 HA -0.03 0.30 0.84 -0.75 4.35 4.70 1oxvD1 LEU 214 HB2 -0.08 -0.00 -0.18 -0.04 1.64 1.35 1oxvD1 LEU 214 HB3 -0.02 -0.11 -0.07 -0.04 1.64 1.41 1oxvD1 LEU 214 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 1oxvD1 LEU 214 HD13 -0.07 0.05 -0.48 -0.04 0.93 0.38 1oxvD1 LEU 214 HD23 -0.03 -0.04 -0.45 -0.04 0.89 0.32 1oxvD1 VAL 215 H -0.01 0.78 0.25 -0.55 8.24 8.72 1oxvD1 VAL 215 HA 0.01 0.11 0.98 -0.75 4.13 4.47 1oxvD1 VAL 215 HB -0.01 0.04 0.11 -0.04 2.12 2.22 1oxvD1 VAL 215 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 1oxvD1 VAL 215 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 1oxvD1 LYS 216 H 0.02 0.12 0.09 -0.55 8.42 8.09 1oxvD1 LYS 216 HA 0.03 0.09 0.34 -0.75 4.32 4.02 1oxvD1 LYS 216 HB2 0.01 0.09 -0.17 -0.04 1.87 1.75 1oxvD1 LYS 216 HB3 0.02 0.05 0.23 -0.04 1.79 2.05 1oxvD1 LYS 216 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.30 1oxvD1 LYS 216 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1oxvD1 LYS 216 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 1oxvD1 LYS 216 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1oxvD1 LYS 216 HE2 0.03 0.07 0.05 -0.04 2.99 3.10 1oxvD1 LYS 216 HE3 0.03 0.08 -0.02 -0.04 2.99 3.04 1oxvD1 GLY 217 H 0.03 0.22 -0.11 -0.55 8.43 8.03 1oxvD1 GLY 217 HA2 0.04 0.22 0.45 -0.51 4.01 4.21 1oxvD1 GLY 217 HA3 0.04 0.10 0.25 -0.51 4.01 3.88 1oxvD1 LYS 218 H 0.01 0.46 -0.45 -0.55 8.42 7.89 1oxvD1 LYS 218 HA 0.01 0.22 0.93 -0.75 4.32 4.72 1oxvD1 LYS 218 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 1oxvD1 LYS 218 HB3 0.00 0.03 -0.07 -0.04 1.79 1.72 1oxvD1 LYS 218 HG2 0.01 0.08 -0.08 -0.04 1.46 1.43 1oxvD1 LYS 218 HG3 0.01 0.12 -0.11 -0.04 1.46 1.44 1oxvD1 LYS 218 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1oxvD1 LYS 218 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1oxvD1 LYS 218 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1oxvD1 LYS 218 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 1oxvD1 LEU 219 H -0.01 0.25 0.09 -0.55 8.37 8.16 1oxvD1 LEU 219 HA -0.03 0.18 0.75 -0.75 4.35 4.49 1oxvD1 LEU 219 HB2 -0.05 -0.05 0.04 -0.04 1.64 1.54 1oxvD1 LEU 219 HB3 -0.01 0.03 0.22 -0.04 1.64 1.84 1oxvD1 LEU 219 HG 0.00 0.00 -0.14 -0.04 1.64 1.46 1oxvD1 LEU 219 HD13 -0.05 0.02 -0.20 -0.04 0.93 0.66 1oxvD1 LEU 219 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1oxvD1 VAL 220 H -0.01 0.52 0.33 -0.55 8.24 8.52 1oxvD1 VAL 220 HA -0.00 0.13 0.44 -0.75 4.13 3.94 1oxvD1 VAL 220 HB -0.01 -0.04 0.06 -0.04 2.12 2.08 1oxvD1 VAL 220 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1oxvD1 VAL 220 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.90 1oxvD1 GLN 221 H -0.00 0.23 0.11 -0.55 8.47 8.25 1oxvD1 GLN 221 HA 0.01 0.15 0.60 -0.75 4.36 4.37 1oxvD1 GLN 221 HB2 0.01 0.06 -0.19 -0.04 2.15 1.98 1oxvD1 GLN 221 HB3 -0.00 -0.09 -0.03 -0.04 2.02 1.86 1oxvD1 GLN 221 HG2 0.01 0.02 -0.20 -0.04 2.40 2.18 1oxvD1 GLN 221 HG3 0.02 0.06 0.12 -0.04 2.39 2.55 1oxvD1 GLN 221 HE21 0.03 0.47 -0.04 -0.04 6.97 7.39 1oxvD1 GLN 221 HE22 0.02 -0.02 -0.11 -0.04 7.69 7.54 1oxvD1 VAL 222 H 0.02 0.29 0.21 -0.55 8.24 8.21 1oxvD1 VAL 222 HA 0.01 0.34 1.06 -0.75 4.13 4.78 1oxvD1 VAL 222 HB 0.06 -0.01 0.10 -0.04 2.12 2.23 1oxvD1 VAL 222 HG13 0.16 -0.00 -0.12 -0.04 0.97 0.96 1oxvD1 VAL 222 HG23 0.08 -0.02 -0.11 -0.04 0.95 0.86 1oxvD1 GLY 223 H -0.05 0.60 0.35 -0.55 8.43 8.79 1oxvD1 GLY 223 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1oxvD1 GLY 223 HA3 -0.01 0.10 0.51 -0.51 4.01 4.10 1oxvD1 LYS 224 H -0.02 0.12 0.20 -0.55 8.42 8.17 1oxvD1 LYS 224 HA -0.09 0.34 0.72 -0.75 4.32 4.54 1oxvD1 LYS 224 HB2 -0.02 -0.12 0.17 -0.04 1.87 1.87 1oxvD1 LYS 224 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.83 1oxvD1 LYS 224 HG2 -0.03 0.26 0.21 -0.04 1.46 1.86 1oxvD1 LYS 224 HG3 -0.01 -0.06 0.16 -0.04 1.46 1.50 1oxvD1 LYS 224 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.67 1oxvD1 LYS 224 HD3 -0.01 0.01 0.08 -0.04 1.68 1.72 1oxvD1 LYS 224 HE2 -0.01 0.06 0.07 -0.04 2.99 3.07 1oxvD1 LYS 224 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.98 1oxvD1 PRO 225 HA -0.30 0.06 0.33 -0.51 4.44 4.02 1oxvD1 PRO 225 HB2 -0.50 0.01 0.04 -0.04 2.28 1.79 1oxvD1 PRO 225 HB3 -1.37 0.03 0.01 -0.04 2.02 0.66 1oxvD1 PRO 225 HG2 -0.30 0.27 0.04 -0.04 2.03 2.00 1oxvD1 PRO 225 HG3 -0.38 0.01 -0.12 -0.04 2.03 1.50 1oxvD1 PRO 225 HD2 -0.14 0.13 0.19 -0.04 3.68 3.83 1oxvD1 PRO 225 HD3 -0.18 0.17 -0.07 -0.04 3.65 3.54 1oxvD1 GLU 226 H -0.05 0.18 -0.18 -0.55 8.60 8.00 1oxvD1 GLU 226 HA 0.16 0.09 0.36 -0.75 4.29 4.15 1oxvD1 GLU 226 HB2 0.06 0.04 -0.02 -0.04 2.09 2.13 1oxvD1 GLU 226 HB3 0.06 0.05 0.06 -0.04 1.99 2.12 1oxvD1 GLU 226 HG2 0.00 -0.19 -0.04 -0.04 2.34 2.07 1oxvD1 GLU 226 HG3 0.02 0.05 -0.05 -0.04 2.34 2.32 1oxvD1 ASP 227 H 0.00 0.15 -0.44 -0.55 8.40 7.56 1oxvD1 ASP 227 HA 0.04 0.08 0.42 -0.75 4.63 4.42 1oxvD1 ASP 227 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 1oxvD1 ASP 227 HB3 0.01 0.07 -0.01 -0.04 2.70 2.72 1oxvD1 LEU 228 H 0.01 0.42 -0.22 -0.55 8.37 8.03 1oxvD1 LEU 228 HA 0.04 0.05 0.22 -0.75 4.35 3.91 1oxvD1 LEU 228 HB2 0.02 0.12 -0.01 -0.04 1.64 1.73 1oxvD1 LEU 228 HB3 0.03 -0.06 -0.15 -0.04 1.64 1.43 1oxvD1 LEU 228 HG -0.05 0.11 -0.28 -0.04 1.64 1.38 1oxvD1 LEU 228 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 1oxvD1 LEU 228 HD23 -0.01 -0.03 -0.31 -0.04 0.89 0.50 1oxvD1 TYR 229 H 0.23 0.47 -0.24 -0.55 8.29 8.20 1oxvD1 TYR 229 HA 0.11 0.03 0.27 -0.75 4.56 4.21 1oxvD1 TYR 229 HB2 0.31 0.05 0.03 -0.04 3.06 3.41 1oxvD1 TYR 229 HB3 0.14 0.03 0.08 -0.04 2.98 3.18 1oxvD1 TYR 229 HD2 0.14 0.04 -0.16 -0.04 7.15 7.13 1oxvD1 TYR 229 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.72 1oxvD1 ASP 230 H 0.18 0.44 -0.17 -0.55 8.40 8.30 1oxvD1 ASP 230 HA 0.02 0.11 0.66 -0.75 4.63 4.66 1oxvD1 ASP 230 HB2 0.08 0.05 0.08 -0.04 2.71 2.88 1oxvD1 ASP 230 HB3 0.05 -0.01 0.01 -0.04 2.70 2.70 1oxvD1 ASN 231 H 0.06 0.46 -0.23 -0.55 8.53 8.27 1oxvD1 ASN 231 HA 0.02 0.21 0.91 -0.75 4.76 5.15 1oxvD1 ASN 231 HB2 0.03 0.06 0.17 -0.04 2.88 3.10 1oxvD1 ASN 231 HB3 0.02 -0.07 0.13 -0.04 2.79 2.84 1oxvD1 ASN 231 HD21 0.00 -0.05 -0.10 -0.04 7.03 6.84 1oxvD1 ASN 231 HD22 -0.00 0.10 -0.01 -0.04 7.74 7.79 1oxvD1 PRO 232 HA 0.06 -0.04 0.45 -0.51 4.44 4.40 1oxvD1 PRO 232 HB2 0.07 -0.10 -0.03 -0.04 2.28 2.17 1oxvD1 PRO 232 HB3 0.04 0.16 -0.06 -0.04 2.02 2.11 1oxvD1 PRO 232 HG2 0.25 -0.07 -0.06 -0.04 2.03 2.10 1oxvD1 PRO 232 HG3 0.05 0.05 -0.05 -0.04 2.03 2.05 1oxvD1 PRO 232 HD2 0.04 0.26 -0.45 -0.04 3.68 3.48 1oxvD1 PRO 232 HD3 0.02 0.27 -0.62 -0.04 3.65 3.28 1oxvD1 VAL 233 H 0.05 0.07 0.17 -0.55 8.24 7.98 1oxvD1 VAL 233 HA 0.14 0.18 0.45 -0.75 4.13 4.14 1oxvD1 VAL 233 HB 0.04 0.05 0.16 -0.04 2.12 2.33 1oxvD1 VAL 233 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 1oxvD1 VAL 233 HG23 0.04 0.00 0.11 -0.04 0.95 1.07 1oxvD1 SER 234 H -0.03 0.12 -0.22 -0.55 8.46 7.79 1oxvD1 SER 234 HA -0.68 0.24 0.62 -0.75 4.49 3.92 1oxvD1 SER 234 HB2 -0.25 -0.03 0.11 -0.04 3.95 3.74 1oxvD1 SER 234 HB3 -0.11 0.20 -0.24 -0.04 3.93 3.74 1oxvD1 ILE 235 H -0.85 0.23 0.08 -0.55 8.25 7.15 1oxvD1 ILE 235 HA -0.33 0.18 0.40 -0.75 4.18 3.68 1oxvD1 ILE 235 HB -0.45 0.06 -0.01 -0.04 1.89 1.45 1oxvD1 ILE 235 HG12 -0.05 0.01 -0.10 -0.04 1.49 1.31 1oxvD1 ILE 235 HG13 -0.08 -0.03 -0.07 -0.04 1.21 1.00 1oxvD1 ILE 235 HG23 -0.18 0.00 -0.10 -0.04 0.93 0.62 1oxvD1 ILE 235 HD13 0.07 0.04 -0.15 -0.04 0.88 0.80 1oxvD1 GLN 236 H -0.21 0.07 -0.18 -0.55 8.47 7.61 1oxvD1 GLN 236 HA -0.07 0.13 0.37 -0.75 4.36 4.04 1oxvD1 GLN 236 HB2 -0.07 0.04 0.03 -0.04 2.15 2.11 1oxvD1 GLN 236 HB3 -0.08 -0.03 0.01 -0.04 2.02 1.88 1oxvD1 GLN 236 HG2 -0.03 0.01 -0.32 -0.04 2.40 2.02 1oxvD1 GLN 236 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.30 1oxvD1 GLN 236 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.89 1oxvD1 GLN 236 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 1oxvD1 VAL 237 H -0.10 0.03 -0.28 -0.55 8.24 7.35 1oxvD1 VAL 237 HA -0.02 0.05 0.39 -0.75 4.13 3.81 1oxvD1 VAL 237 HB -0.03 -0.05 0.08 -0.04 2.12 2.08 1oxvD1 VAL 237 HG13 0.01 0.04 -0.15 -0.04 0.97 0.83 1oxvD1 VAL 237 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.84 1oxvD1 ALA 238 H -0.07 0.44 -0.26 -0.55 8.40 7.96 1oxvD1 ALA 238 HA -0.01 0.12 0.28 -0.75 4.34 3.98 1oxvD1 ALA 238 HB3 0.00 0.03 0.02 -0.04 1.41 1.43 1oxvD1 SER 239 H -0.03 0.39 -0.29 -0.55 8.46 7.99 1oxvD1 SER 239 HA 0.02 0.34 0.51 -0.75 4.49 4.61 1oxvD1 SER 239 HB2 0.03 -0.08 0.08 -0.04 3.95 3.94 1oxvD1 SER 239 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 1oxvD1 LEU 240 H 0.01 0.36 -0.28 -0.55 8.37 7.92 1oxvD1 LEU 240 HA 0.04 0.02 0.48 -0.75 4.35 4.14 1oxvD1 LEU 240 HB2 0.02 0.09 0.11 -0.04 1.64 1.81 1oxvD1 LEU 240 HB3 0.04 -0.09 -0.07 -0.04 1.64 1.48 1oxvD1 LEU 240 HG 0.00 0.15 0.00 -0.04 1.64 1.75 1oxvD1 LEU 240 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 1oxvD1 LEU 240 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 1oxvD1 ILE 241 H 0.06 0.47 -0.23 -0.55 8.25 8.01 1oxvD1 ILE 241 HA 0.17 0.01 0.55 -0.75 4.18 4.16 1oxvD1 ILE 241 HB 0.11 -0.08 -0.09 -0.04 1.89 1.79 1oxvD1 ILE 241 HG12 0.38 0.00 -0.15 -0.04 1.49 1.68 1oxvD1 ILE 241 HG13 0.63 -0.01 0.05 -0.04 1.21 1.83 1oxvD1 ILE 241 HG23 0.10 0.09 -0.19 -0.04 0.93 0.89 1oxvD1 ILE 241 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 1oxvD1 GLY 242 H 0.09 0.34 -0.33 -0.55 8.43 7.98 1oxvD1 GLY 242 HA2 0.15 -0.06 0.31 -0.51 4.01 3.90 1oxvD1 GLY 242 HA3 0.25 0.05 0.31 -0.51 4.01 4.11 1oxvD1 GLU 243 H 0.13 0.03 0.12 -0.55 8.60 8.34 1oxvD1 GLU 243 HA 0.13 0.07 0.48 -0.75 4.29 4.22 1oxvD1 GLU 243 HB2 0.20 -0.05 0.13 -0.04 2.09 2.33 1oxvD1 GLU 243 HB3 0.34 0.02 -0.04 -0.04 1.99 2.27 1oxvD1 GLU 243 HG2 0.20 0.03 0.04 -0.04 2.34 2.57 1oxvD1 GLU 243 HG3 0.14 -0.03 0.06 -0.04 2.34 2.48 1oxvD1 ILE 244 H 0.12 0.24 0.23 -0.55 8.25 8.28 1oxvD1 ILE 244 HA -0.05 0.04 0.49 -0.75 4.18 3.91 1oxvD1 ILE 244 HB -0.05 0.20 -0.39 -0.04 1.89 1.61 1oxvD1 ILE 244 HG12 -0.03 0.14 -0.20 -0.04 1.49 1.37 1oxvD1 ILE 244 HG13 -0.06 -0.10 -0.40 -0.04 1.21 0.61 1oxvD1 ILE 244 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.61 1oxvD1 ILE 244 HD13 -0.02 -0.00 -0.18 -0.04 0.88 0.64 1oxvD1 ASN 245 H -0.12 0.62 0.14 -0.55 8.53 8.63 1oxvD1 ASN 245 HA -0.00 0.05 0.81 -0.75 4.76 4.86 1oxvD1 ASN 245 HB2 -0.12 0.14 0.27 -0.04 2.88 3.13 1oxvD1 ASN 245 HB3 -0.07 0.07 0.06 -0.04 2.79 2.80 1oxvD1 ASN 245 HD21 -0.72 0.33 0.10 -0.04 7.03 6.70 1oxvD1 ASN 245 HD22 -0.27 0.32 -0.03 -0.04 7.74 7.73 1oxvD1 GLU 246 H 0.02 0.19 0.19 -0.55 8.60 8.45 1oxvD1 GLU 246 HA -0.01 0.36 1.01 -0.75 4.29 4.90 1oxvD1 GLU 246 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1oxvD1 GLU 246 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 1oxvD1 GLU 246 HG2 0.00 0.04 -0.25 -0.04 2.34 2.09 1oxvD1 GLU 246 HG3 0.02 0.04 -0.20 -0.04 2.34 2.16 1oxvD1 LEU 247 H -0.05 0.74 0.33 -0.55 8.37 8.85 1oxvD1 LEU 247 HA -0.00 0.11 0.92 -0.75 4.35 4.63 1oxvD1 LEU 247 HB2 -0.13 -0.04 -0.07 -0.04 1.64 1.36 1oxvD1 LEU 247 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1oxvD1 LEU 247 HG -0.07 -0.03 -0.47 -0.04 1.64 1.04 1oxvD1 LEU 247 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1oxvD1 LEU 247 HD23 0.02 0.09 -0.13 -0.04 0.89 0.83 1oxvD1 GLU 248 H 0.01 0.18 0.21 -0.55 8.60 8.44 1oxvD1 GLU 248 HA 0.00 0.35 1.17 -0.75 4.29 5.06 1oxvD1 GLY 249 H 0.01 0.61 0.35 -0.55 8.43 8.85 1oxvD1 GLY 249 HA2 0.03 0.16 0.84 -0.51 4.01 4.53 1oxvD1 GLY 249 HA3 0.05 0.07 0.16 -0.51 4.01 3.77 1oxvD1 LYS 250 H 0.04 0.46 0.35 -0.55 8.42 8.71 1oxvD1 LYS 250 HA 0.02 0.17 1.00 -0.75 4.32 4.75 1oxvD1 VAL 251 H 0.02 0.48 0.25 -0.55 8.24 8.43 1oxvD1 VAL 251 HA 0.02 0.06 0.56 -0.75 4.13 4.01 1oxvD1 VAL 251 HB 0.01 0.09 0.22 -0.04 2.12 2.41 1oxvD1 VAL 251 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1oxvD1 VAL 251 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 1oxvD1 THR 252 H 0.02 0.58 0.16 -0.55 8.28 8.49 1oxvD1 THR 252 HA 0.01 0.08 0.84 -0.75 4.39 4.56 1oxvD1 THR 252 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1oxvD1 THR 252 HG23 0.02 0.11 -0.35 -0.04 1.22 0.95 1oxvD1 ASN 253 H 0.01 0.16 0.04 -0.55 8.53 8.19 1oxvD1 GLU 254 H 0.00 0.23 0.38 -0.55 8.60 8.66 1oxvD1 GLY 255 H 0.01 0.04 -0.71 -0.55 8.43 7.23 1oxvD1 GLY 255 HA2 0.03 0.20 0.33 -0.51 4.01 4.06 1oxvD1 GLY 255 HA3 0.03 0.18 0.76 -0.51 4.01 4.47 1oxvD1 VAL 256 H 0.10 0.61 0.34 -0.55 8.24 8.73 1oxvD1 VAL 256 HA 0.05 0.24 0.83 -0.75 4.13 4.50 1oxvD1 VAL 256 HB 0.13 -0.03 0.04 -0.04 2.12 2.22 1oxvD1 VAL 256 HG13 0.06 -0.01 -0.44 -0.04 0.97 0.53 1oxvD1 VAL 256 HG23 0.02 0.04 -0.23 -0.04 0.95 0.74 1oxvD1 VAL 257 H 0.06 0.54 0.29 -0.55 8.24 8.58 1oxvD1 VAL 257 HA 0.07 0.33 0.94 -0.75 4.13 4.72 1oxvD1 VAL 257 HB 0.03 -0.09 0.19 -0.04 2.12 2.22 1oxvD1 VAL 257 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.81 1oxvD1 VAL 257 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 1oxvD1 ILE 258 H 0.08 0.86 0.15 -0.55 8.25 8.80 1oxvD1 ILE 258 HA 0.06 0.07 0.85 -0.75 4.18 4.40 1oxvD1 ILE 258 HB 0.21 -0.01 0.09 -0.04 1.89 2.15 1oxvD1 ILE 258 HG12 0.09 0.09 -0.38 -0.04 1.49 1.25 1oxvD1 ILE 258 HG13 0.25 0.03 -0.47 -0.04 1.21 0.98 1oxvD1 ILE 258 HG23 0.08 -0.00 -0.02 -0.04 0.93 0.94 1oxvD1 ILE 258 HD13 0.04 -0.00 -0.35 -0.04 0.88 0.52 1oxvD1 GLY 259 H 0.03 0.11 0.06 -0.55 8.43 8.09 1oxvD1 GLY 259 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1oxvD1 GLY 259 HA3 0.02 0.11 0.37 -0.51 4.01 3.99 1oxvD1 SER 260 H -0.01 0.28 0.31 -0.55 8.46 8.49 1oxvD1 SER 260 HA -0.03 0.08 0.47 -0.75 4.49 4.26 1oxvD1 SER 260 HB2 -0.04 -0.09 0.26 -0.04 3.95 4.04 1oxvD1 SER 260 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.97 1oxvD1 LEU 261 H -0.02 0.51 -0.25 -0.55 8.37 8.06 1oxvD1 LEU 261 HA -0.19 0.35 0.96 -0.75 4.35 4.72 1oxvD1 LEU 261 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1oxvD1 LEU 261 HB3 -0.34 -0.03 -0.15 -0.04 1.64 1.08 1oxvD1 LEU 261 HG -0.27 -0.01 -0.25 -0.04 1.64 1.06 1oxvD1 LEU 261 HD13 -0.09 -0.01 -0.40 -0.04 0.93 0.39 1oxvD1 LEU 261 HD23 0.08 -0.03 -0.19 -0.04 0.89 0.71 1oxvD1 ARG 262 H -0.33 0.72 0.30 -0.55 8.46 8.60 1oxvD1 ARG 262 HA -0.05 0.22 0.86 -0.75 4.34 4.61 1oxvD1 PHE 263 H 0.18 0.76 0.25 -0.55 8.34 8.97 1oxvD1 PHE 263 HA -0.01 0.21 0.75 -0.75 4.62 4.81 1oxvD1 PHE 263 HB2 -0.01 -0.06 0.11 -0.04 3.15 3.15 1oxvD1 PHE 263 HB3 -0.01 0.02 -0.07 -0.04 3.06 2.96 1oxvD1 PHE 263 HD2 -0.00 0.09 -0.13 -0.04 7.28 7.19 1oxvD1 PHE 263 HE2 0.00 -0.00 -0.19 -0.04 7.38 7.15 1oxvD1 PHE 263 HZ -0.00 -0.01 -0.20 -0.04 7.32 7.06 1oxvD1 PRO 264 HA 0.03 0.15 0.27 -0.51 4.44 4.37 1oxvD1 PRO 264 HB2 0.03 -0.01 0.22 -0.04 2.28 2.48 1oxvD1 PRO 264 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1oxvD1 PRO 264 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 1oxvD1 PRO 264 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 1oxvD1 PRO 264 HD2 0.11 0.08 0.09 -0.04 3.68 3.92 1oxvD1 PRO 264 HD3 -0.01 0.25 0.35 -0.04 3.65 4.20 1oxvD1 VAL 265 H 0.07 0.61 0.13 -0.55 8.24 8.50 1oxvD1 VAL 265 HA 0.01 0.20 0.76 -0.75 4.13 4.35 1oxvD1 VAL 265 HB -0.03 -0.05 0.05 -0.04 2.12 2.05 1oxvD1 VAL 265 HG13 0.01 0.02 -0.31 -0.04 0.97 0.65 1oxvD1 VAL 265 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.57 1oxvD1 SER 266 H -0.02 0.31 0.12 -0.55 8.46 8.32 1oxvD1 SER 266 HA 0.00 0.05 0.55 -0.75 4.49 4.35 1oxvD1 SER 266 HB2 -0.00 0.00 -0.12 -0.04 3.95 3.79 1oxvD1 SER 266 HB3 0.00 0.12 -0.28 -0.04 3.93 3.73 1oxvD1 VAL 267 H -0.00 0.28 0.12 -0.55 8.24 8.09 1oxvD1 VAL 267 HA -0.01 0.20 0.74 -0.75 4.13 4.30 1oxvD1 VAL 267 HB 0.00 -0.06 -0.06 -0.04 2.12 1.96 1oxvD1 VAL 267 HG13 -0.04 0.00 -0.40 -0.04 0.97 0.49 1oxvD1 VAL 267 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1oxvD1 SER 268 H 0.00 0.17 0.09 -0.55 8.46 8.17 1oxvD1 SER 268 HA 0.00 0.13 0.32 -0.75 4.49 4.18 1oxvD1 SER 268 HB2 0.01 -0.00 0.15 -0.04 3.95 4.06 1oxvD1 SER 268 HB3 0.01 0.01 0.24 -0.04 3.93 4.14 1oxvD1 SER 269 H 0.01 0.34 -0.62 -0.55 8.46 7.64 1oxvD1 SER 269 HA 0.01 0.18 0.86 -0.75 4.49 4.79 1oxvD1 SER 269 HB2 0.01 -0.12 0.15 -0.04 3.95 3.95 1oxvD1 SER 269 HB3 0.02 0.06 -0.02 -0.04 3.93 3.95 1oxvD1 ASP 270 H 0.01 0.13 0.17 -0.55 8.40 8.17 1oxvD1 ARG 271 H 0.01 0.05 -0.14 -0.55 8.46 7.83 1oxvD1 ARG 271 HA 0.02 0.29 1.06 -0.75 4.34 4.96 1oxvD1 ARG 271 HB2 0.01 -0.09 -0.03 -0.04 1.90 1.75 1oxvD1 ARG 271 HB3 0.02 -0.10 -0.07 -0.04 1.80 1.61 1oxvD1 ARG 271 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 1oxvD1 ARG 271 HG3 0.02 0.21 0.04 -0.04 1.67 1.89 1oxvD1 ARG 271 HD2 0.01 0.11 -0.08 -0.04 3.22 3.22 1oxvD1 ARG 271 HD3 0.01 -0.08 -0.11 -0.04 3.22 3.00 1oxvD1 ALA 272 H 0.02 0.71 0.35 -0.55 8.40 8.93 1oxvD1 ALA 272 HA 0.03 0.11 1.01 -0.75 4.34 4.73 1oxvD1 ALA 272 HB3 0.00 0.01 -0.12 -0.04 1.41 1.26 1oxvD1 ILE 273 H 0.08 0.71 0.22 -0.55 8.25 8.71 1oxvD1 ILE 273 HA 0.02 0.25 1.04 -0.75 4.18 4.74 1oxvD1 ILE 273 HB 0.16 -0.02 0.04 -0.04 1.89 2.02 1oxvD1 ILE 273 HG12 0.02 0.04 -0.11 -0.04 1.49 1.40 1oxvD1 ILE 273 HG13 0.03 -0.07 -0.25 -0.04 1.21 0.88 1oxvD1 ILE 273 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.72 1oxvD1 ILE 273 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 1oxvD1 ILE 274 H -0.06 0.99 0.39 -0.55 8.25 9.02 1oxvD1 ILE 274 HA -0.12 0.31 0.99 -0.75 4.18 4.60 1oxvD1 ILE 274 HB -0.32 -0.08 0.03 -0.04 1.89 1.49 1oxvD1 ILE 274 HG12 -0.15 -0.08 -0.30 -0.04 1.49 0.92 1oxvD1 ILE 274 HG13 -0.46 -0.01 -0.20 -0.04 1.21 0.50 1oxvD1 ILE 274 HG23 -0.64 0.01 -0.26 -0.04 0.93 0.01 1oxvD1 ILE 274 HD13 -0.18 0.02 -0.16 -0.04 0.88 0.53 1oxvD1 GLY 275 H -0.07 0.79 0.32 -0.55 8.43 8.93 1oxvD1 GLY 275 HA2 -0.02 0.45 1.11 -0.51 4.01 5.04 1oxvD1 GLY 275 HA3 0.07 -0.05 0.31 -0.51 4.01 3.83 1oxvD1 ILE 276 H -0.07 0.53 0.23 -0.55 8.25 8.40 1oxvD1 ILE 276 HA -0.04 0.20 0.81 -0.75 4.18 4.40 1oxvD1 ILE 276 HB -0.07 0.02 -0.18 -0.04 1.89 1.61 1oxvD1 ILE 276 HG12 0.09 -0.04 -0.16 -0.04 1.49 1.34 1oxvD1 ILE 276 HG13 0.02 0.13 -0.28 -0.04 1.21 1.03 1oxvD1 ILE 276 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1oxvD1 ILE 276 HD13 0.06 0.04 -0.00 -0.04 0.88 0.94 1oxvD1 ARG 277 H -0.04 0.24 0.15 -0.55 8.46 8.25 1oxvD1 ARG 277 HA -0.07 0.11 0.61 -0.75 4.34 4.24 1oxvD1 ARG 277 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.92 1oxvD1 ARG 277 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 1oxvD1 ARG 277 HG2 -0.13 0.07 0.06 -0.04 1.67 1.64 1oxvD1 ARG 277 HG3 -0.14 0.04 0.07 -0.04 1.67 1.60 1oxvD1 ARG 277 HD2 -0.35 -0.09 -0.00 -0.04 3.22 2.74 1oxvD1 ARG 277 HD3 -0.33 0.01 -0.00 -0.04 3.22 2.85 1oxvD1 PRO 278 HA -0.13 0.25 0.49 -0.51 4.44 4.53 1oxvD1 PRO 278 HB2 0.31 -0.02 -0.00 -0.04 2.28 2.53 1oxvD1 PRO 278 HB3 -0.12 0.07 0.03 -0.04 2.02 1.96 1oxvD1 PRO 278 HG2 0.26 0.01 0.05 -0.04 2.03 2.30 1oxvD1 PRO 278 HG3 0.15 0.02 -0.03 -0.04 2.03 2.12 1oxvD1 PRO 278 HD2 0.04 0.24 0.17 -0.04 3.68 4.08 1oxvD1 PRO 278 HD3 -0.16 0.09 0.02 -0.04 3.65 3.57 1oxvD1 GLU 279 H 0.12 0.11 -0.21 -0.55 8.60 8.08 1oxvD1 GLU 279 HA 0.18 0.12 0.51 -0.75 4.29 4.34 1oxvD1 GLU 279 HB2 0.13 0.02 0.10 -0.04 2.09 2.29 1oxvD1 GLU 279 HB3 0.13 -0.03 0.08 -0.04 1.99 2.13 1oxvD1 GLU 279 HG2 0.11 0.06 -0.22 -0.04 2.34 2.25 1oxvD1 GLU 279 HG3 0.11 0.01 -0.08 -0.04 2.34 2.35 1oxvD1 ASP 280 H 0.11 0.47 -0.46 -0.55 8.40 7.97 1oxvD1 ASP 280 HA 0.17 0.14 0.78 -0.75 4.63 4.96 1oxvD1 ASP 280 HB2 0.06 0.11 0.13 -0.04 2.71 2.97 1oxvD1 ASP 280 HB3 0.06 -0.12 0.25 -0.04 2.70 2.85 1oxvD1 VAL 281 H 0.24 0.37 -0.40 -0.55 8.24 7.90 1oxvD1 VAL 281 HA 0.28 0.28 1.00 -0.75 4.13 4.94 1oxvD1 VAL 281 HB 0.05 0.06 0.04 -0.04 2.12 2.22 1oxvD1 VAL 281 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 1oxvD1 VAL 281 HG23 0.05 0.02 -0.25 -0.04 0.95 0.73 1oxvD1 LYS 282 H -0.03 0.70 0.26 -0.55 8.42 8.79 1oxvD1 LYS 282 HA -0.20 0.14 0.78 -0.75 4.32 4.29 1oxvD1 LYS 282 HB2 -1.35 0.06 -0.21 -0.04 1.87 0.33 1oxvD1 LYS 282 HB3 -1.21 -0.08 -0.06 -0.04 1.79 0.40 1oxvD1 LYS 282 HG2 -0.48 0.05 -0.23 -0.04 1.46 0.76 1oxvD1 LYS 282 HG3 -0.36 -0.00 0.08 -0.04 1.46 1.14 1oxvD1 LYS 282 HD2 -0.87 0.02 -0.07 -0.04 1.69 0.74 1oxvD1 LYS 282 HD3 -1.20 -0.06 -0.11 -0.04 1.68 0.26 1oxvD1 LYS 282 HE2 -0.31 -0.00 -0.04 -0.04 2.99 2.59 1oxvD1 LYS 282 HE3 -0.21 0.01 0.00 -0.04 2.99 2.76 1oxvD1 LEU 283 H -0.11 0.16 0.12 -0.55 8.37 7.99 1oxvD1 LEU 283 HA -0.02 0.39 1.00 -0.75 4.35 4.97 1oxvD1 LEU 283 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.46 1oxvD1 LEU 283 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.53 1oxvD1 LEU 283 HG -0.03 -0.05 -0.24 -0.04 1.64 1.28 1oxvD1 LEU 283 HD13 -0.01 0.00 -0.21 -0.04 0.93 0.67 1oxvD1 LEU 283 HD23 -0.01 0.03 -0.28 -0.04 0.89 0.59 1oxvD1 SER 284 H -0.00 0.47 0.31 -0.55 8.46 8.68 1oxvD1 SER 284 HA -0.07 0.09 0.68 -0.75 4.49 4.44 1oxvD1 SER 284 HB2 -0.15 0.09 -0.31 -0.04 3.95 3.54 1oxvD1 SER 284 HB3 0.03 0.03 -0.11 -0.04 3.93 3.84 1oxvD1 LYS 285 H -0.05 0.16 0.17 -0.55 8.42 8.15 1oxvD1 LYS 285 HA -0.02 0.18 0.81 -0.75 4.32 4.53 1oxvD1 LYS 285 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 1oxvD1 LYS 285 HB3 -0.03 0.02 0.14 -0.04 1.79 1.88 1oxvD1 LYS 285 HG2 -0.05 -0.08 -0.07 -0.04 1.46 1.22 1oxvD1 LYS 285 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 1oxvD1 LYS 285 HD2 -0.03 -0.00 0.09 -0.04 1.69 1.71 1oxvD1 LYS 285 HD3 -0.04 0.12 0.02 -0.04 1.68 1.75 1oxvD1 LYS 285 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.92 1oxvD1 LYS 285 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 1oxvD1 ASP 286 H -0.02 0.08 -0.02 -0.55 8.40 7.89 1oxvD1 ASP 286 HA 0.00 0.19 0.79 -0.75 4.63 4.85 1oxvD1 VAL 287 H 0.02 0.11 0.08 -0.55 8.24 7.90 1oxvD1 VAL 287 HA 0.20 0.06 0.34 -0.75 4.13 3.98 1oxvD1 VAL 287 HB 0.11 0.06 -0.03 -0.04 2.12 2.21 1oxvD1 VAL 287 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 1oxvD1 VAL 287 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 1oxvD1 ILE 288 H -0.03 0.17 0.09 -0.55 8.25 7.93 1oxvD1 ILE 288 HA -0.17 0.15 0.84 -0.75 4.18 4.24 1oxvD1 ILE 288 HB -1.26 0.00 0.08 -0.04 1.89 0.68 1oxvD1 ILE 288 HG12 -0.34 0.02 -0.11 -0.04 1.49 1.02 1oxvD1 ILE 288 HG13 -0.51 0.07 -0.19 -0.04 1.21 0.53 1oxvD1 ILE 288 HG23 -0.24 -0.02 -0.21 -0.04 0.93 0.42 1oxvD1 ILE 288 HD13 -0.79 0.01 -0.16 -0.04 0.88 -0.10 1oxvD1 LYS 289 H -0.05 0.22 -0.00 -0.55 8.42 8.04 1oxvD1 LYS 289 HA 0.02 0.13 0.61 -0.75 4.32 4.33 1oxvD1 ASP 290 H 0.05 0.52 -0.16 -0.55 8.40 8.27 1oxvD1 ASP 290 HA 0.06 0.09 0.70 -0.75 4.63 4.72 1oxvD1 ASP 290 HB2 0.08 0.07 -0.32 -0.04 2.71 2.51 1oxvD1 ASP 290 HB3 0.21 0.02 0.00 -0.04 2.70 2.89 1oxvD1 ASP 291 H 0.04 0.18 0.10 -0.55 8.40 8.17 1oxvD1 SER 292 H 0.02 -0.05 -0.54 -0.55 8.46 7.35 1oxvD1 SER 292 HA -0.11 0.09 0.52 -0.75 4.49 4.23 1oxvD1 SER 292 HB2 -0.31 0.02 0.04 -0.04 3.95 3.65 1oxvD1 SER 292 HB3 -0.10 -0.02 0.03 -0.04 3.93 3.79 1oxvD1 TRP 293 H 0.20 0.47 -0.13 -0.55 7.97 7.97 1oxvD1 TRP 293 HA 0.08 0.21 0.89 -0.75 4.62 5.05 1oxvD1 TRP 293 HB2 -0.09 -0.00 0.06 -0.04 3.23 3.15 1oxvD1 TRP 293 HB3 0.08 -0.02 -0.11 -0.04 3.23 3.14 1oxvD1 TRP 293 HD1 -0.06 -0.08 -0.11 -0.04 7.22 6.93 1oxvD1 TRP 293 HE1 -0.02 -0.01 -0.11 -0.04 10.20 10.02 1oxvD1 TRP 293 HE3 0.11 0.01 -0.53 -0.04 7.59 7.14 1oxvD1 TRP 293 HZ2 0.02 -0.01 -0.09 -0.04 7.44 7.32 1oxvD1 TRP 293 HZ3 0.06 0.10 -0.68 -0.04 7.13 6.57 1oxvD1 TRP 293 HH2 0.04 0.22 -0.25 -0.04 7.19 7.16 1oxvD1 ILE 294 H 0.37 0.63 0.32 -0.55 8.25 9.03 1oxvD1 ILE 294 HA 0.23 0.14 1.02 -0.75 4.18 4.82 1oxvD1 ILE 294 HB 0.12 0.02 0.15 -0.04 1.89 2.14 1oxvD1 ILE 294 HG12 0.08 0.01 0.05 -0.04 1.49 1.58 1oxvD1 ILE 294 HG13 0.09 0.03 -0.29 -0.04 1.21 1.00 1oxvD1 ILE 294 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.75 1oxvD1 ILE 294 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 1oxvD1 LEU 295 H 0.03 0.14 0.18 -0.55 8.37 8.18 1oxvD1 LEU 295 HA -0.81 0.14 0.65 -0.75 4.35 3.57 1oxvD1 LEU 295 HB2 -0.64 -0.04 0.10 -0.04 1.64 1.02 1oxvD1 LEU 295 HB3 -0.16 0.01 0.21 -0.04 1.64 1.66 1oxvD1 LEU 295 HG -0.24 0.04 -0.23 -0.04 1.64 1.17 1oxvD1 LEU 295 HD13 -0.49 0.03 0.02 -0.04 0.93 0.45 1oxvD1 LEU 295 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.71 1oxvD1 VAL 296 H -0.31 0.65 0.46 -0.55 8.24 8.49 1oxvD1 VAL 296 HA -0.24 0.34 1.10 -0.75 4.13 4.57 1oxvD1 VAL 296 HB -0.76 -0.12 0.01 -0.04 2.12 1.20 1oxvD1 VAL 296 HG13 -0.23 0.04 -0.10 -0.04 0.97 0.63 1oxvD1 VAL 296 HG23 -0.26 0.03 -0.15 -0.04 0.95 0.52 1oxvD1 GLY 297 H -0.26 0.09 0.22 -0.55 8.43 7.93 1oxvD1 GLY 297 HA2 -0.14 -0.01 0.32 -0.51 4.01 3.68 1oxvD1 GLY 297 HA3 -0.15 0.42 1.00 -0.51 4.01 4.77 1oxvD1 LYS 298 H -0.08 0.20 0.22 -0.55 8.42 8.21 1oxvD1 LYS 298 HA -0.06 0.22 0.98 -0.75 4.32 4.70 1oxvD1 LYS 298 HB2 -0.03 0.06 0.11 -0.04 1.87 1.97 1oxvD1 LYS 298 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.75 1oxvD1 LYS 298 HG2 -0.05 0.01 0.21 -0.04 1.46 1.59 1oxvD1 LYS 298 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 1oxvD1 LYS 298 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.64 1oxvD1 LYS 298 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 1oxvD1 LYS 298 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1oxvD1 LYS 298 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1oxvD1 GLY 299 H -0.03 0.70 0.40 -0.55 8.43 8.95 1oxvD1 GLY 299 HA2 -0.01 0.06 0.72 -0.51 4.01 4.27 1oxvD1 GLY 299 HA3 -0.01 0.03 0.20 -0.51 4.01 3.71 1oxvD1 LYS 300 H 0.00 0.70 0.25 -0.55 8.42 8.82 1oxvD1 LYS 300 HA -0.01 0.27 0.96 -0.75 4.32 4.79 1oxvD1 VAL 301 H -0.00 0.67 0.14 -0.55 8.24 8.50 1oxvD1 VAL 301 HA 0.01 0.07 0.49 -0.75 4.13 3.95 1oxvD1 VAL 301 HB 0.00 -0.07 -0.00 -0.04 2.12 2.01 1oxvD1 VAL 301 HG13 0.01 0.01 -0.37 -0.04 0.97 0.58 1oxvD1 VAL 301 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 1oxvD1 LYS 302 H 0.02 0.77 0.54 -0.55 8.42 9.20 1oxvD1 LYS 302 HA 0.02 0.12 0.87 -0.75 4.32 4.57 1oxvD1 VAL 303 H 0.03 0.45 0.35 -0.55 8.24 8.51 1oxvD1 VAL 303 HA 0.03 0.07 0.61 -0.75 4.13 4.09 1oxvD1 VAL 303 HB 0.02 0.14 -0.13 -0.04 2.12 2.10 1oxvD1 VAL 303 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1oxvD1 VAL 303 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1oxvD1 ILE 304 H 0.05 0.22 0.24 -0.55 8.25 8.21 1oxvD1 ILE 304 HA 0.07 0.30 1.16 -0.75 4.18 4.96 1oxvD1 ILE 304 HB 0.05 0.04 -0.02 -0.04 1.89 1.92 1oxvD1 ILE 304 HG12 0.26 0.08 -0.14 -0.04 1.49 1.64 1oxvD1 ILE 304 HG13 0.13 0.04 0.03 -0.04 1.21 1.37 1oxvD1 ILE 304 HG23 0.09 -0.02 0.04 -0.04 0.93 1.00 1oxvD1 ILE 304 HD13 -0.14 0.01 -0.06 -0.04 0.88 0.64 1oxvD1 GLY 305 H 0.13 0.68 0.41 -0.55 8.43 9.10 1oxvD1 GLY 305 HA2 0.12 0.17 0.87 -0.51 4.01 4.67 1oxvD1 GLY 305 HA3 0.08 0.02 0.35 -0.51 4.01 3.95 1oxvD1 TYR 306 H 0.15 0.23 0.15 -0.55 8.29 8.27 1oxvD1 TYR 306 HA -0.06 0.29 0.96 -0.75 4.56 4.99 1oxvD1 TYR 306 HB2 0.03 0.04 -0.20 -0.04 3.06 2.90 1oxvD1 TYR 306 HB3 -0.00 -0.04 0.07 -0.04 2.98 2.97 1oxvD1 TYR 306 HD2 -0.53 0.02 -0.20 -0.04 7.15 6.40 1oxvD1 TYR 306 HE2 -0.30 0.09 -0.19 -0.04 6.85 6.40 1oxvD1 GLN 307 H -0.31 0.86 0.25 -0.55 8.47 8.73 1oxvD1 GLN 307 HA -0.33 0.05 0.66 -0.75 4.36 3.98 1oxvD1 GLN 307 HB2 -0.09 -0.02 0.04 -0.04 2.15 2.04 1oxvD1 GLN 307 HB3 -0.06 0.10 -0.20 -0.04 2.02 1.82 1oxvD1 GLN 307 HG2 0.04 0.06 -0.05 -0.04 2.40 2.40 1oxvD1 GLN 307 HG3 0.03 0.02 -0.17 -0.04 2.39 2.23 1oxvD1 GLN 307 HE21 0.01 0.03 -0.11 -0.04 6.97 6.86 1oxvD1 GLN 307 HE22 0.02 -0.10 -0.38 -0.04 7.69 7.19 1oxvD1 GLY 308 H -0.21 0.16 0.15 -0.55 8.43 7.98 1oxvD1 GLY 308 HA2 -0.15 0.04 0.34 -0.51 4.01 3.73 1oxvD1 GLY 308 HA3 -0.16 0.09 0.42 -0.51 4.01 3.86 1oxvD1 GLY 309 H -0.46 0.03 -0.30 -0.55 8.43 7.15 1oxvD1 GLY 309 HA2 -0.21 -0.01 0.25 -0.51 4.01 3.53 1oxvD1 GLY 309 HA3 -0.12 0.10 0.43 -0.51 4.01 3.90 1oxvD1 LEU 310 H -0.24 0.39 -0.65 -0.55 8.37 7.33 1oxvD1 LEU 310 HA -0.05 0.24 0.92 -0.75 4.35 4.71 1oxvD1 LEU 310 HB2 0.01 0.02 -0.03 -0.04 1.64 1.61 1oxvD1 LEU 310 HB3 0.17 0.01 -0.04 -0.04 1.64 1.74 1oxvD1 LEU 310 HG -0.06 0.08 -0.19 -0.04 1.64 1.44 1oxvD1 LEU 310 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.74 1oxvD1 LEU 310 HD23 0.04 0.00 -0.22 -0.04 0.89 0.67 1oxvD1 PHE 311 H 0.26 0.68 0.28 -0.55 8.34 9.01 1oxvD1 PHE 311 HA 0.22 0.21 0.98 -0.75 4.62 5.27 1oxvD1 PHE 311 HB2 0.10 0.06 0.01 -0.04 3.15 3.27 1oxvD1 PHE 311 HB3 0.09 -0.02 -0.05 -0.04 3.06 3.04 1oxvD1 PHE 311 HD2 0.10 0.11 -0.27 -0.04 7.28 7.18 1oxvD1 PHE 311 HE2 -0.05 0.06 -0.06 -0.04 7.38 7.29 1oxvD1 PHE 311 HZ -0.11 -0.02 -0.05 -0.04 7.32 7.11 1oxvD1 ARG 312 H 0.21 0.51 0.15 -0.55 8.46 8.78 1oxvD1 ARG 312 HA -0.13 0.27 0.92 -0.75 4.34 4.65 1oxvD1 ARG 312 HB2 0.07 0.00 -0.06 -0.04 1.90 1.88 1oxvD1 ARG 312 HB3 0.01 -0.14 0.13 -0.04 1.80 1.76 1oxvD1 ARG 312 HG2 -0.18 0.02 -0.21 -0.04 1.67 1.25 1oxvD1 ARG 312 HG3 -0.56 0.04 -0.09 -0.04 1.67 1.01 1oxvD1 ARG 312 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.00 1oxvD1 ARG 312 HD3 -0.18 -0.03 -0.09 -0.04 3.22 2.88 1oxvD1 ILE 313 H 0.00 0.69 0.29 -0.55 8.25 8.67 1oxvD1 ILE 313 HA 0.05 0.15 1.06 -0.75 4.18 4.69 1oxvD1 ILE 313 HB 0.02 -0.01 0.05 -0.04 1.89 1.92 1oxvD1 ILE 313 HG12 0.02 -0.00 -0.06 -0.04 1.49 1.40 1oxvD1 ILE 313 HG13 0.10 -0.03 -0.30 -0.04 1.21 0.94 1oxvD1 ILE 313 HG23 0.00 0.00 -0.21 -0.04 0.93 0.69 1oxvD1 ILE 313 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.80 1oxvD1 THR 314 H 0.04 0.61 0.40 -0.55 8.28 8.77 1oxvD1 THR 314 HA 0.10 0.30 1.08 -0.75 4.39 5.12 1oxvD1 THR 314 HB 0.03 -0.04 0.24 -0.04 4.32 4.51 1oxvD1 THR 314 HG23 0.07 0.00 -0.14 -0.04 1.22 1.12 1oxvD1 ILE 315 H 0.05 0.82 0.38 -0.55 8.25 8.95 1oxvD1 ILE 315 HA 0.02 0.07 1.09 -0.75 4.18 4.61 1oxvD1 ILE 315 HB 0.01 0.03 -0.13 -0.04 1.89 1.76 1oxvD1 ILE 315 HG12 0.02 0.04 -0.13 -0.04 1.49 1.39 1oxvD1 ILE 315 HG13 0.03 -0.04 -0.17 -0.04 1.21 0.99 1oxvD1 ILE 315 HG23 0.01 -0.03 -0.38 -0.04 0.93 0.48 1oxvD1 ILE 315 HD13 0.01 -0.01 -0.31 -0.04 0.88 0.53 1oxvD1 THR 316 H 0.02 0.57 0.32 -0.55 8.28 8.64 1oxvD1 THR 316 HA 0.04 0.32 0.75 -0.75 4.39 4.74 1oxvD1 THR 316 HB 0.03 0.08 -0.03 -0.04 4.32 4.36 1oxvD1 THR 316 HG23 0.03 -0.03 -0.20 -0.04 1.22 0.97 1oxvD1 PRO 317 HA 0.00 0.14 0.60 -0.51 4.44 4.67 1oxvD1 PRO 317 HB2 0.02 0.01 -0.10 -0.04 2.28 2.17 1oxvD1 PRO 317 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 1oxvD1 PRO 317 HG2 0.06 -0.04 -0.09 -0.04 2.03 1.93 1oxvD1 PRO 317 HG3 0.07 0.05 -0.06 -0.04 2.03 2.05 1oxvD1 PRO 317 HD2 0.04 0.03 0.04 -0.04 3.68 3.74 1oxvD1 PRO 317 HD3 0.05 0.22 0.01 -0.04 3.65 3.89 1oxvD1 LEU 318 H -0.01 0.23 0.21 -0.55 8.37 8.25 1oxvD1 LEU 318 HA 0.00 0.11 0.66 -0.75 4.35 4.37 1oxvD1 LEU 318 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 1oxvD1 LEU 318 HB3 -0.01 0.00 0.07 -0.04 1.64 1.66 1oxvD1 LEU 318 HG -0.02 0.04 -0.09 -0.04 1.64 1.54 1oxvD1 LEU 318 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1oxvD1 LEU 318 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.74 1oxvD1 ASP 319 H 0.00 0.15 0.15 -0.55 8.40 8.16 1oxvD1 ASP 319 HA 0.01 0.02 0.32 -0.75 4.63 4.22 1oxvD1 ASP 319 HB2 0.00 0.13 -0.25 -0.04 2.71 2.56 1oxvD1 ASP 319 HB3 0.01 -0.01 0.25 -0.04 2.70 2.90 1oxvD1 SER 320 H 0.01 0.37 -0.17 -0.55 8.46 8.13 1oxvD1 SER 320 HA 0.02 0.09 0.62 -0.75 4.49 4.46 1oxvD1 SER 320 HB2 0.02 0.06 -0.34 -0.04 3.95 3.65 1oxvD1 SER 320 HB3 0.03 0.12 -0.15 -0.04 3.93 3.88 1oxvD1 GLU 321 H 0.02 0.11 0.17 -0.55 8.60 8.35 1oxvD1 GLU 321 HA 0.02 0.24 0.87 -0.75 4.29 4.66 1oxvD1 GLU 321 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1oxvD1 GLU 321 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1oxvD1 GLU 321 HG2 0.01 -0.05 -0.17 -0.04 2.34 2.09 1oxvD1 GLU 321 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1oxvD1 GLU 322 H 0.03 -0.07 0.04 -0.55 8.60 8.05 1oxvD1 GLU 322 HA 0.03 0.03 0.48 -0.75 4.29 4.08 1oxvD1 GLU 322 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1oxvD1 GLU 322 HB3 0.04 0.11 0.04 -0.04 1.99 2.14 1oxvD1 GLU 322 HG2 0.03 -0.12 0.15 -0.04 2.34 2.35 1oxvD1 GLU 322 HG3 0.03 0.09 0.13 -0.04 2.34 2.55 1oxvD1 GLU 323 H 0.05 0.10 0.25 -0.55 8.60 8.44 1oxvD1 GLU 323 HA 0.05 0.42 1.06 -0.75 4.29 5.06 1oxvD1 GLU 323 HB2 0.08 -0.06 0.10 -0.04 2.09 2.17 1oxvD1 GLU 323 HB3 0.10 -0.04 -0.01 -0.04 1.99 1.99 1oxvD1 GLU 323 HG2 0.04 0.07 -0.13 -0.04 2.34 2.28 1oxvD1 GLU 323 HG3 0.04 0.08 -0.04 -0.04 2.34 2.38 1oxvD1 ILE 324 H 0.07 0.65 0.31 -0.55 8.25 8.73 1oxvD1 ILE 324 HA 0.00 0.10 0.68 -0.75 4.18 4.21 1oxvD1 ILE 324 HB 0.04 -0.06 -0.05 -0.04 1.89 1.78 1oxvD1 ILE 324 HG12 0.03 0.09 -0.12 -0.04 1.49 1.45 1oxvD1 ILE 324 HG13 0.06 -0.04 -0.63 -0.04 1.21 0.57 1oxvD1 ILE 324 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 1oxvD1 ILE 324 HD13 0.15 -0.01 -0.22 -0.04 0.88 0.76 1oxvD1 PHE 325 H -0.29 0.19 0.14 -0.55 8.34 7.82 1oxvD1 PHE 325 HA -0.05 0.45 1.26 -0.75 4.62 5.52 1oxvD1 PHE 325 HB2 -0.15 0.02 -0.07 -0.04 3.15 2.90 1oxvD1 PHE 325 HB3 -0.05 -0.07 -0.12 -0.04 3.06 2.77 1oxvD1 PHE 325 HD2 -0.22 0.01 -0.21 -0.04 7.28 6.82 1oxvD1 PHE 325 HE2 0.06 0.02 -0.10 -0.04 7.38 7.32 1oxvD1 PHE 325 HZ 0.06 -0.04 -0.10 -0.04 7.32 7.21 1oxvD1 THR 326 H 0.02 0.56 0.37 -0.55 8.28 8.68 1oxvD1 THR 326 HA -0.08 0.04 0.57 -0.75 4.39 4.17 1oxvD1 THR 326 HB -0.03 0.03 -0.20 -0.04 4.32 4.07 1oxvD1 THR 326 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.96 1oxvD1 TYR 327 H 0.22 0.27 0.18 -0.55 8.29 8.41 1oxvD1 TYR 327 HA 0.14 0.37 1.21 -0.75 4.56 5.52 1oxvD1 TYR 327 HB2 0.09 -0.02 0.06 -0.04 3.06 3.14 1oxvD1 TYR 327 HB3 0.08 0.02 -0.03 -0.04 2.98 3.00 1oxvD1 TYR 327 HD2 0.10 0.03 -0.17 -0.04 7.15 7.06 1oxvD1 TYR 327 HE2 0.16 -0.02 -0.12 -0.04 6.85 6.83 1oxvD1 SER 328 H 0.26 0.63 0.35 -0.55 8.46 9.15 1oxvD1 SER 328 HA 0.14 0.14 0.84 -0.75 4.49 4.85 1oxvD1 SER 328 HB2 0.09 0.05 -0.10 -0.04 3.95 3.95 1oxvD1 SER 328 HB3 0.14 0.06 0.02 -0.04 3.93 4.10 1oxvD1 ASP 329 H 0.12 0.16 0.20 -0.55 8.40 8.33 1oxvD1 ASP 329 HA 0.08 0.14 0.63 -0.75 4.63 4.72 1oxvD1 ASP 329 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 1oxvD1 ASP 329 HB3 -0.23 0.02 0.08 -0.04 2.70 2.53 1oxvD1 HIS 330 H 0.18 0.07 -0.09 -0.55 8.41 8.02 1oxvD1 HIS 330 HA 0.10 0.24 0.92 -0.75 4.63 5.14 1oxvD1 HIS 330 HB2 -0.03 -0.05 -0.01 -0.04 3.26 3.13 1oxvD1 HIS 330 HB3 -0.07 0.10 0.02 -0.04 3.20 3.21 1oxvD1 HIS 330 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 1oxvD1 HIS 330 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 1oxvD1 PRO 331 HA -0.45 0.09 0.51 -0.51 4.44 4.08 1oxvD1 PRO 331 HB2 -0.45 0.01 -0.16 -0.04 2.28 1.64 1oxvD1 PRO 331 HB3 -1.39 0.03 -0.02 -0.04 2.02 0.60 1oxvD1 PRO 331 HG2 -0.22 0.01 0.00 -0.04 2.03 1.78 1oxvD1 PRO 331 HG3 -0.45 0.05 0.02 -0.04 2.03 1.61 1oxvD1 PRO 331 HD2 -0.08 0.08 0.18 -0.04 3.68 3.83 1oxvD1 PRO 331 HD3 -0.30 0.19 0.19 -0.04 3.65 3.70 1oxvD1 ILE 332 H -0.24 0.28 0.12 -0.55 8.25 7.86 1oxvD1 ILE 332 HA -0.41 0.13 0.63 -0.75 4.18 3.77 1oxvD1 ILE 332 HB -0.11 -0.03 -0.03 -0.04 1.89 1.68 1oxvD1 ILE 332 HG12 -0.13 0.04 -0.13 -0.04 1.49 1.23 1oxvD1 ILE 332 HG13 -0.13 -0.02 -0.57 -0.04 1.21 0.45 1oxvD1 ILE 332 HG23 -0.10 0.03 -0.14 -0.04 0.93 0.67 1oxvD1 ILE 332 HD13 -0.06 -0.00 -0.18 -0.04 0.88 0.60 1oxvD1 HIS 333 H -0.35 0.14 0.03 -0.55 8.41 7.68 1oxvD1 HIS 333 HA -0.04 0.12 0.51 -0.75 4.63 4.46 1oxvD1 HIS 333 HB2 -0.03 0.06 0.00 -0.04 3.26 3.24 1oxvD1 HIS 333 HB3 -0.03 0.01 0.06 -0.04 3.20 3.19 1oxvD1 HIS 333 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.88 1oxvD1 HIS 333 HE1 -0.13 0.02 -0.12 -0.04 7.75 7.47 1oxvD1 SER 334 H 0.09 0.07 0.08 -0.55 8.46 8.15 1oxvD1 SER 334 HA 0.03 0.04 0.12 -0.75 4.49 3.93 1oxvD1 SER 334 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 1oxvD1 SER 334 HB3 0.03 -0.06 0.09 -0.04 3.93 3.94 1oxvD1 GLY 335 H 0.01 0.67 0.24 -0.55 8.43 8.81 1oxvD1 GLY 335 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1oxvD1 GLY 335 HA3 0.01 0.08 0.60 -0.51 4.01 4.19 1oxvD1 GLU 336 H 0.01 0.50 -0.21 -0.55 8.60 8.36 1oxvD1 GLU 336 HA -0.00 0.03 0.51 -0.75 4.29 4.08 1oxvD1 GLU 336 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.02 1oxvD1 GLU 336 HB3 -0.03 0.07 0.00 -0.04 1.99 2.00 1oxvD1 GLU 336 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1oxvD1 GLU 336 HG3 0.03 0.12 -0.01 -0.04 2.34 2.44 1oxvD1 GLU 337 H -0.01 0.10 0.25 -0.55 8.60 8.39 1oxvD1 GLU 337 HA -0.01 0.26 0.99 -0.75 4.29 4.77 1oxvD1 GLU 337 HB2 -0.01 -0.07 0.19 -0.04 2.09 2.16 1oxvD1 GLU 337 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 1oxvD1 GLU 337 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 1oxvD1 GLU 337 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1oxvD1 VAL 338 H -0.02 0.66 0.34 -0.55 8.24 8.67 1oxvD1 VAL 338 HA -0.02 0.19 0.81 -0.75 4.13 4.35 1oxvD1 VAL 338 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 1oxvD1 VAL 338 HG13 -0.03 -0.01 -0.48 -0.04 0.97 0.41 1oxvD1 VAL 338 HG23 -0.02 -0.00 -0.36 -0.04 0.95 0.53 1oxvD1 LEU 339 H 0.00 0.79 0.34 -0.55 8.37 8.96 1oxvD1 LEU 339 HA -0.07 0.14 0.86 -0.75 4.35 4.54 1oxvD1 LEU 339 HB2 0.13 -0.01 -0.03 -0.04 1.64 1.69 1oxvD1 LEU 339 HB3 -0.10 -0.01 -0.06 -0.04 1.64 1.43 1oxvD1 LEU 339 HG 0.01 0.05 -0.18 -0.04 1.64 1.48 1oxvD1 LEU 339 HD13 0.08 0.02 -0.41 -0.04 0.93 0.58 1oxvD1 LEU 339 HD23 -0.04 0.00 -0.14 -0.04 0.89 0.67 1oxvD1 VAL 340 H -0.15 0.71 0.30 -0.55 8.24 8.56 1oxvD1 VAL 340 HA -0.01 0.20 0.90 -0.75 4.13 4.46 1oxvD1 VAL 340 HB -0.11 -0.03 -0.00 -0.04 2.12 1.94 1oxvD1 VAL 340 HG13 0.02 0.00 -0.25 -0.04 0.97 0.71 1oxvD1 VAL 340 HG23 -0.03 0.00 -0.33 -0.04 0.95 0.55 1oxvD1 TYR 341 H 0.10 0.76 0.32 -0.55 8.29 8.92 1oxvD1 TYR 341 HA 0.06 0.25 0.96 -0.75 4.56 5.07 1oxvD1 TYR 341 HB2 -0.27 0.05 0.01 -0.04 3.06 2.81 1oxvD1 TYR 341 HB3 0.20 -0.02 -0.12 -0.04 2.98 3.00 1oxvD1 TYR 341 HD2 0.02 0.05 -0.49 -0.04 7.15 6.68 1oxvD1 TYR 341 HE2 -0.01 0.07 -0.09 -0.04 6.85 6.78 1oxvD1 VAL 342 H 0.31 0.60 0.33 -0.55 8.24 8.93 1oxvD1 VAL 342 HA 0.49 0.35 0.95 -0.75 4.13 5.17 1oxvD1 VAL 342 HB 0.21 0.09 0.09 -0.04 2.12 2.47 1oxvD1 VAL 342 HG13 0.25 -0.02 -0.24 -0.04 0.97 0.92 1oxvD1 VAL 342 HG23 0.19 -0.01 -0.19 -0.04 0.95 0.90 1oxvD1 ARG 343 H 0.14 0.49 0.22 -0.55 8.46 8.76 1oxvD1 ARG 343 HA -0.26 0.21 0.83 -0.75 4.34 4.36 1oxvD1 ARG 343 HB2 -0.10 0.00 0.23 -0.04 1.90 1.99 1oxvD1 ARG 343 HB3 -0.21 -0.06 0.06 -0.04 1.80 1.55 1oxvD1 ARG 343 HG2 -0.81 0.01 0.00 -0.04 1.67 0.83 1oxvD1 ARG 343 HG3 -0.32 0.01 0.05 -0.04 1.67 1.37 1oxvD1 ARG 343 HD2 -0.50 -0.05 0.03 -0.04 3.22 2.67 1oxvD1 ARG 343 HD3 -1.18 0.17 0.02 -0.04 3.22 2.18 1oxvD1 LYS 344 H -0.04 0.28 0.20 -0.55 8.42 8.31 1oxvD1 LYS 344 HA 0.04 0.08 0.22 -0.75 4.32 3.90 1oxvD1 ASP 345 H -0.05 0.08 -0.06 -0.55 8.40 7.82 1oxvD1 ASP 345 HA -0.03 0.13 0.44 -0.75 4.63 4.42 1oxvD1 ASP 345 HB2 -0.03 0.04 0.11 -0.04 2.71 2.79 1oxvD1 ASP 345 HB3 -0.04 -0.02 0.10 -0.04 2.70 2.71 1oxvD1 LYS 346 H -0.03 0.38 -0.63 -0.55 8.42 7.59 1oxvD1 LYS 346 HA -0.03 0.22 0.76 -0.75 4.32 4.52 1oxvD1 LYS 346 HB2 -0.02 0.07 0.12 -0.04 1.87 1.99 1oxvD1 LYS 346 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.86 1oxvD1 LYS 346 HG2 -0.06 -0.13 -0.17 -0.04 1.46 1.05 1oxvD1 LYS 346 HG3 -0.06 -0.05 -0.01 -0.04 1.46 1.31 1oxvD1 LYS 346 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1oxvD1 LYS 346 HD3 -0.01 0.15 -0.13 -0.04 1.68 1.64 1oxvD1 LYS 346 HE2 -0.04 -0.05 -0.08 -0.04 2.99 2.78 1oxvD1 LYS 346 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 1oxvD1 ILE 347 H -0.01 0.32 -0.15 -0.55 8.25 7.86 1oxvD1 ILE 347 HA -0.04 0.09 0.69 -0.75 4.18 4.17 1oxvD1 ILE 347 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1oxvD1 ILE 347 HG12 0.11 -0.05 -0.07 -0.04 1.49 1.45 1oxvD1 ILE 347 HG13 0.06 0.11 0.00 -0.04 1.21 1.34 1oxvD1 ILE 347 HG23 -0.07 -0.03 -0.23 -0.04 0.93 0.56 1oxvD1 ILE 347 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 1oxvD1 LYS 348 H -0.09 0.67 0.43 -0.55 8.42 8.87 1oxvD1 LYS 348 HA -0.22 0.17 0.84 -0.75 4.32 4.36 1oxvD1 LYS 348 HB2 -0.01 -0.12 0.18 -0.04 1.87 1.87 1oxvD1 LYS 348 HB3 -0.20 -0.02 0.00 -0.04 1.79 1.52 1oxvD1 LYS 348 HG2 -0.05 0.11 -0.03 -0.04 1.46 1.45 1oxvD1 LYS 348 HG3 -0.06 0.08 -0.21 -0.04 1.46 1.23 1oxvD1 LYS 348 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.46 1oxvD1 LYS 348 HD3 0.05 -0.10 -0.06 -0.04 1.68 1.53 1oxvD1 LYS 348 HE2 -0.13 -0.02 0.04 -0.04 2.99 2.84 1oxvD1 LYS 348 HE3 -0.04 0.14 -0.01 -0.04 2.99 3.04 1oxvD1 VAL 349 H -0.53 0.29 0.17 -0.55 8.24 7.61 1oxvD1 VAL 349 HA -0.26 0.33 1.02 -0.75 4.13 4.47 1oxvD1 VAL 349 HB -0.15 0.02 -0.30 -0.04 2.12 1.65 1oxvD1 VAL 349 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.69 1oxvD1 VAL 349 HG23 -0.08 -0.03 -0.25 -0.04 0.95 0.56 1oxvD1 PHE 350 H 0.02 0.59 0.32 -0.55 8.34 8.71 1oxvD1 PHE 350 HA -0.02 0.18 0.87 -0.75 4.62 4.90 1oxvD1 PHE 350 HB2 -0.02 -0.06 -0.01 -0.04 3.15 3.02 1oxvD1 PHE 350 HB3 -0.02 0.03 0.14 -0.04 3.06 3.17 1oxvD1 PHE 350 HD2 -0.03 0.09 -0.13 -0.04 7.28 7.17 1oxvD1 PHE 350 HE2 -0.03 0.13 -0.40 -0.04 7.38 7.03 1oxvD1 PHE 350 HZ -0.03 0.12 -0.34 -0.04 7.32 7.03 1oxvD1 GLU 351 H 0.13 0.16 0.19 -0.55 8.60 8.53 1oxvD1 LYS 352 H 0.03 0.47 0.18 -0.55 8.42 8.55 1oxvD1 LYS 352 HA 0.02 0.19 0.73 -0.75 4.32 4.51 1oxvD1 LYS 352 HB2 0.02 0.02 -0.22 -0.04 1.87 1.66 1oxvD1 LYS 352 HB3 0.02 0.01 -0.28 -0.04 1.79 1.50 1oxvD1 LYS 352 HG2 0.01 0.07 -0.02 -0.04 1.46 1.48 1oxvD1 LYS 352 HG3 0.01 -5.44 0.28 -0.04 1.46 -3.73 1oxvD1 LYS 352 HD2 0.01 0.08 -0.00 -0.04 1.69 1.74 1oxvD1 LYS 352 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1oxvD1 LYS 352 HE2 0.00 0.44 0.01 -0.04 2.99 3.40 1oxvD1 LYS 352 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1oxvD1 ASN 353 H 0.01 0.15 -0.00 -0.55 8.53 8.14 1oxvD1 ASN 353 HA 0.01 0.03 0.15 -0.75 4.76 4.19