============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 10 0.840 5.362 -20.855 10.489 -99.200 -91.000 PHE 23 1.000 9.039 -15.708 15.931 -99.200 -91.000 TRP 24 1.040 7.761 -22.423 20.554 -99.200 -91.000 TRP6 24 1.020 5.716 -21.290 20.861 -99.200 -91.000 PHE 40 1.000 21.052 4.653 14.238 -99.200 -91.000 HIS 42 0.900 23.623 4.015 20.341 -99.200 -91.000 PHE 45 1.000 20.014 9.330 16.535 -99.200 -91.000 HIS 48 0.900 21.586 6.291 23.703 -99.200 -91.000 PHE 56 1.000 19.200 -11.455 5.999 -99.200 -91.000 PHE 58 1.000 24.170 -11.042 1.554 -99.200 -91.000 TYR 61 0.840 17.425 -19.245 0.915 -99.200 -91.000 PHE 62 1.000 19.187 -12.899 -0.243 -99.200 -91.000 PHE 70 1.000 17.103 -8.243 -4.709 -99.200 -91.000 TYR 73 0.840 11.468 -2.566 0.885 -99.200 -91.000 TYR 76 0.840 16.053 -7.508 7.093 -99.200 -91.000 TYR 79 0.840 16.261 -16.327 5.828 -99.200 -91.000 HIS 87 0.900 7.166 -24.520 7.988 -99.200 -91.000 PHE 100 1.000 3.186 -18.482 -6.256 -99.200 -91.000 HIS 122 0.900 22.680 19.862 0.151 -99.200 -91.000 PHE 150 1.000 9.903 -17.653 -4.044 -99.200 -91.000 PHE 174 1.000 -10.085 -14.898 5.383 -99.200 -91.000 PHE 179 1.000 -15.473 -13.264 -0.609 -99.200 -91.000 PHE 181 1.000 -11.949 -12.261 -7.111 -99.200 -91.000 PHE 197 1.000 13.774 10.608 7.933 -99.200 -91.000 PHE 202 1.000 8.368 5.539 14.008 -99.200 -91.000 PHE 221 1.000 -1.283 -5.219 27.466 -99.200 -91.000 PHE 228 1.000 7.741 2.353 18.151 -99.200 -91.000 HIS 244 0.900 -2.944 -25.036 -4.638 -99.200 -91.000 TYR 259 0.840 -8.745 -8.004 6.751 -99.200 -91.000 TYR 266 0.840 -9.322 10.494 19.437 -99.200 -91.000 HIS 267 0.900 -4.302 13.593 17.403 -99.200 -91.000 HIS 272 0.900 -12.483 6.710 20.989 -99.200 -91.000 TYR 298 0.840 -2.000 -15.691 22.407 -99.200 -91.000 HIS 302 0.900 -0.311 -2.147 17.662 -99.200 -91.000 PHE 333 1.000 9.450 -13.179 24.422 -99.200 -91.000 HIS 336 0.900 5.356 -1.334 16.171 -99.200 -91.000 HIS 355 0.900 5.572 -25.247 20.198 -99.200 -91.000 PHE 357 1.000 4.086 -22.075 27.104 -99.200 -91.000 TYR 370 0.840 -4.810 2.826 33.213 -99.200 -91.000 TYR 377 0.840 2.427 -9.802 35.206 -99.200 -91.000 TYR 387 0.840 -12.361 -21.350 16.341 -99.200 -91.000 PHE 393 1.000 -5.867 -2.329 18.082 -99.200 -91.000 PHE 395 1.000 1.965 5.932 16.075 -99.200 -91.000 HIS 398 0.900 -4.378 3.314 8.540 -99.200 -91.000 PHE 404 1.000 -4.171 -15.917 12.617 -99.200 -91.000 TRP 407 1.040 -5.437 -29.051 9.623 -99.200 -91.000 TRP6 407 1.020 -7.426 -28.583 8.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxhB1 LYS 2 HA -0.03 -0.04 0.20 -0.75 4.32 3.70 1oxhB1 LYS 2 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 1oxhB1 LYS 2 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.76 1oxhB1 LYS 2 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1oxhB1 LYS 2 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.29 1oxhB1 LYS 2 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 1oxhB1 LYS 2 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1oxhB1 LYS 2 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1oxhB1 LYS 2 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1oxhB1 LEU 3 H -0.06 0.08 0.13 -0.55 8.37 7.97 1oxhB1 LEU 3 HA -0.21 0.27 0.92 -0.75 4.35 4.57 1oxhB1 LEU 3 HB2 -0.10 -0.07 0.10 -0.04 1.64 1.54 1oxhB1 LEU 3 HB3 -0.23 0.07 0.04 -0.04 1.64 1.47 1oxhB1 LEU 3 HG -0.08 -0.08 -0.04 -0.04 1.64 1.40 1oxhB1 LEU 3 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.79 1oxhB1 LEU 3 HD23 -0.37 0.03 -0.07 -0.04 0.89 0.44 1oxhB1 ASN 4 H -0.18 0.70 0.40 -0.55 8.53 8.91 1oxhB1 ASN 4 HA -0.04 0.06 0.94 -0.75 4.76 4.96 1oxhB1 ASN 4 HB2 -0.08 0.16 0.14 -0.04 2.88 3.05 1oxhB1 ASN 4 HB3 -0.04 -0.10 0.17 -0.04 2.79 2.78 1oxhB1 ASN 4 HD21 -0.06 -0.05 0.01 -0.04 7.03 6.89 1oxhB1 ASN 4 HD22 -0.09 0.25 0.13 -0.04 7.74 7.98 1oxhB1 ARG 5 H 0.00 0.03 0.25 -0.55 8.46 8.19 1oxhB1 ARG 5 HA 0.06 0.23 0.83 -0.75 4.34 4.70 1oxhB1 ARG 5 HB2 0.05 -0.13 0.17 -0.04 1.90 1.95 1oxhB1 ARG 5 HB3 0.09 0.05 0.08 -0.04 1.80 1.98 1oxhB1 ARG 5 HG2 0.09 0.10 0.08 -0.04 1.67 1.89 1oxhB1 ARG 5 HG3 0.04 0.01 0.02 -0.04 1.67 1.71 1oxhB1 ARG 5 HD2 0.08 0.04 0.03 -0.04 3.22 3.33 1oxhB1 ARG 5 HD3 0.10 -0.06 0.05 -0.04 3.22 3.26 1oxhB1 VAL 6 H 0.13 0.33 0.24 -0.55 8.24 8.38 1oxhB1 VAL 6 HA 0.03 0.21 0.99 -0.75 4.13 4.61 1oxhB1 VAL 6 HB 0.36 0.07 0.15 -0.04 2.12 2.66 1oxhB1 VAL 6 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.87 1oxhB1 VAL 6 HG23 0.05 0.05 -0.17 -0.04 0.95 0.84 1oxhB1 VAL 7 H -0.03 0.63 0.35 -0.55 8.24 8.65 1oxhB1 VAL 7 HA -0.07 0.17 1.02 -0.75 4.13 4.49 1oxhB1 VAL 7 HB -0.16 -0.05 -0.08 -0.04 2.12 1.79 1oxhB1 VAL 7 HG13 -0.26 0.00 -0.20 -0.04 0.97 0.47 1oxhB1 VAL 7 HG23 -0.44 0.05 -0.06 -0.04 0.95 0.46 1oxhB1 VAL 8 H -0.06 0.61 0.27 -0.55 8.24 8.50 1oxhB1 VAL 8 HA 0.00 0.27 0.97 -0.75 4.13 4.61 1oxhB1 VAL 8 HB 0.03 -0.07 0.15 -0.04 2.12 2.19 1oxhB1 VAL 8 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.98 1oxhB1 VAL 8 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.84 1oxhB1 THR 9 H -0.03 0.56 0.33 -0.55 8.28 8.58 1oxhB1 THR 9 HA -0.12 0.24 1.07 -0.75 4.39 4.83 1oxhB1 THR 9 HB -0.11 0.10 0.15 -0.04 4.32 4.42 1oxhB1 THR 9 HG23 -0.12 -0.01 -0.24 -0.04 1.22 0.81 1oxhB1 GLY 10 H 0.04 0.14 0.19 -0.55 8.43 8.24 1oxhB1 GLY 10 HA2 0.13 0.10 0.32 -0.51 4.01 4.05 1oxhB1 GLY 10 HA3 0.00 0.19 0.37 -0.51 4.01 4.06 1oxhB1 TYR 11 H -0.13 0.34 0.25 -0.55 8.29 8.20 1oxhB1 TYR 11 HA -0.03 0.13 0.76 -0.75 4.56 4.66 1oxhB1 TYR 11 HB2 -0.07 0.04 0.16 -0.04 3.06 3.16 1oxhB1 TYR 11 HB3 -0.01 0.06 -0.04 -0.04 2.98 2.94 1oxhB1 TYR 11 HD2 -0.08 0.01 -0.37 -0.04 7.15 6.66 1oxhB1 TYR 11 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.65 1oxhB1 GLY 12 H 0.09 0.56 0.40 -0.55 8.43 8.94 1oxhB1 GLY 12 HA2 -0.01 0.14 0.81 -0.51 4.01 4.43 1oxhB1 GLY 12 HA3 -0.02 0.14 0.29 -0.51 4.01 3.90 1oxhB1 VAL 13 H 0.09 0.31 0.11 -0.55 8.24 8.20 1oxhB1 VAL 13 HA 0.05 0.26 0.88 -0.75 4.13 4.57 1oxhB1 VAL 13 HB -0.19 0.07 -0.34 -0.04 2.12 1.61 1oxhB1 VAL 13 HG13 -0.11 -0.01 -0.33 -0.04 0.97 0.47 1oxhB1 VAL 13 HG23 -0.32 0.01 -0.17 -0.04 0.95 0.43 1oxhB1 THR 14 H 0.11 0.37 0.38 -0.55 8.28 8.60 1oxhB1 THR 14 HA 0.10 0.15 0.77 -0.75 4.39 4.66 1oxhB1 THR 14 HB -0.16 -0.12 0.01 -0.04 4.32 4.00 1oxhB1 THR 14 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1oxhB1 SER 15 H 0.05 0.31 0.10 -0.55 8.46 8.38 1oxhB1 SER 15 HA 0.00 0.22 0.79 -0.75 4.49 4.75 1oxhB1 SER 15 HB2 0.18 0.05 0.11 -0.04 3.95 4.25 1oxhB1 SER 15 HB3 0.08 0.04 -0.29 -0.04 3.93 3.72 1oxhB1 PRO 16 HA 0.04 0.12 0.56 -0.51 4.44 4.65 1oxhB1 PRO 16 HB2 0.07 0.02 -0.06 -0.04 2.28 2.27 1oxhB1 PRO 16 HB3 0.04 0.15 -0.05 -0.04 2.02 2.12 1oxhB1 PRO 16 HG2 0.06 0.20 0.12 -0.04 2.03 2.37 1oxhB1 PRO 16 HG3 0.03 -0.01 -0.26 -0.04 2.03 1.75 1oxhB1 PRO 16 HD2 0.10 0.07 0.21 -0.04 3.68 4.02 1oxhB1 PRO 16 HD3 0.04 0.30 0.31 -0.04 3.65 4.27 1oxhB1 ILE 17 H 0.14 -0.02 -0.47 -0.55 8.25 7.36 1oxhB1 ILE 17 HA 0.06 0.27 0.66 -0.75 4.18 4.42 1oxhB1 ILE 17 HB -0.02 0.10 0.09 -0.04 1.89 2.01 1oxhB1 ILE 17 HG12 0.12 -0.12 -0.13 -0.04 1.49 1.32 1oxhB1 ILE 17 HG13 0.11 -0.01 -0.27 -0.04 1.21 1.00 1oxhB1 ILE 17 HG23 0.10 -0.01 -0.32 -0.04 0.93 0.66 1oxhB1 ILE 17 HD13 -0.68 0.02 -0.06 -0.04 0.88 0.12 1oxhB1 GLY 18 H 0.13 0.28 -0.14 -0.55 8.43 8.16 1oxhB1 GLY 18 HA2 0.11 0.01 0.30 -0.51 4.01 3.92 1oxhB1 GLY 18 HA3 0.20 0.13 0.40 -0.51 4.01 4.23 1oxhB1 ASN 19 H 0.12 0.16 0.16 -0.55 8.53 8.41 1oxhB1 ASN 19 HA 0.16 0.26 1.00 -0.75 4.76 5.43 1oxhB1 ASN 19 HB2 0.09 0.03 0.16 -0.04 2.88 3.12 1oxhB1 ASN 19 HB3 0.07 0.03 0.30 -0.04 2.79 3.16 1oxhB1 ASN 19 HD21 0.04 -0.10 -0.16 -0.04 7.03 6.77 1oxhB1 ASN 19 HD22 0.01 0.09 0.06 -0.04 7.74 7.86 1oxhB1 THR 20 H 0.15 0.05 0.05 -0.55 8.28 7.99 1oxhB1 THR 20 HA 0.10 0.29 0.68 -0.75 4.39 4.70 1oxhB1 THR 20 HB 0.06 0.11 0.18 -0.04 4.32 4.64 1oxhB1 THR 20 HG23 0.10 0.03 -0.09 -0.04 1.22 1.22 1oxhB1 PRO 21 HA 0.24 0.07 0.28 -0.51 4.44 4.52 1oxhB1 PRO 21 HB2 0.02 0.07 0.04 -0.04 2.28 2.36 1oxhB1 PRO 21 HB3 0.37 0.08 0.04 -0.04 2.02 2.47 1oxhB1 PRO 21 HG2 -0.56 0.20 0.13 -0.04 2.03 1.76 1oxhB1 PRO 21 HG3 0.03 0.01 -0.01 -0.04 2.03 2.03 1oxhB1 PRO 21 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 1oxhB1 PRO 21 HD3 -0.02 0.16 0.29 -0.04 3.65 4.03 1oxhB1 GLU 22 H 0.12 0.11 -0.19 -0.55 8.60 8.09 1oxhB1 GLU 22 HA 0.22 0.16 0.52 -0.75 4.29 4.44 1oxhB1 GLU 22 HB2 0.10 -0.09 0.06 -0.04 2.09 2.13 1oxhB1 GLU 22 HB3 0.12 0.07 -0.00 -0.04 1.99 2.13 1oxhB1 GLU 22 HG2 0.08 0.09 0.02 -0.04 2.34 2.49 1oxhB1 GLU 22 HG3 0.08 -0.05 0.05 -0.04 2.34 2.38 1oxhB1 GLU 23 H 0.15 0.04 -0.10 -0.55 8.60 8.14 1oxhB1 GLU 23 HA 0.10 0.10 0.36 -0.75 4.29 4.09 1oxhB1 GLU 23 HB2 0.14 -0.20 0.19 -0.04 2.09 2.18 1oxhB1 GLU 23 HB3 0.11 0.14 0.03 -0.04 1.99 2.22 1oxhB1 GLU 23 HG2 0.07 0.10 0.03 -0.04 2.34 2.50 1oxhB1 GLU 23 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 1oxhB1 PHE 24 H 0.30 0.48 -0.14 -0.55 8.34 8.43 1oxhB1 PHE 24 HA 0.03 0.14 0.22 -0.75 4.62 4.26 1oxhB1 PHE 24 HB2 0.08 -0.03 -0.16 -0.04 3.15 3.00 1oxhB1 PHE 24 HB3 0.13 0.06 -0.04 -0.04 3.06 3.17 1oxhB1 PHE 24 HD2 0.09 0.02 -0.22 -0.04 7.28 7.13 1oxhB1 PHE 24 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 1oxhB1 PHE 24 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.14 1oxhB1 TRP 25 H 0.43 0.41 -0.31 -0.55 7.97 7.95 1oxhB1 TRP 25 HA -0.14 0.02 0.32 -0.75 4.62 4.07 1oxhB1 TRP 25 HB2 0.17 0.03 0.10 -0.04 3.23 3.49 1oxhB1 TRP 25 HB3 0.10 0.05 0.18 -0.04 3.23 3.52 1oxhB1 TRP 25 HD1 -0.13 -0.01 -0.21 -0.04 7.22 6.82 1oxhB1 TRP 25 HE1 -0.69 0.03 -0.12 -0.04 10.20 9.37 1oxhB1 TRP 25 HE3 0.02 -0.05 -0.04 -0.04 7.59 7.47 1oxhB1 TRP 25 HZ2 -0.17 0.05 -0.16 -0.04 7.44 7.11 1oxhB1 TRP 25 HZ3 -0.01 0.05 -0.08 -0.04 7.13 7.05 1oxhB1 TRP 25 HH2 0.06 0.19 -0.12 -0.04 7.19 7.28 1oxhB1 ASN 26 H 0.19 0.54 -0.02 -0.55 8.53 8.69 1oxhB1 ASN 26 HA -0.07 0.01 0.36 -0.75 4.76 4.30 1oxhB1 ASN 26 HB2 0.11 0.02 0.12 -0.04 2.88 3.09 1oxhB1 ASN 26 HB3 0.04 0.11 0.13 -0.04 2.79 3.03 1oxhB1 ASN 26 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 1oxhB1 ASN 26 HD22 0.01 0.06 -0.15 -0.04 7.74 7.61 1oxhB1 SER 27 H -0.13 0.47 -0.45 -0.55 8.46 7.81 1oxhB1 SER 27 HA -0.08 -0.03 0.55 -0.75 4.49 4.18 1oxhB1 SER 27 HB2 -0.26 0.17 0.19 -0.04 3.95 4.02 1oxhB1 SER 27 HB3 -0.08 0.06 0.06 -0.04 3.93 3.92 1oxhB1 LEU 28 H -0.66 0.41 -0.04 -0.55 8.37 7.53 1oxhB1 LEU 28 HA -1.22 -0.03 0.35 -0.75 4.35 2.70 1oxhB1 LEU 28 HB2 -1.37 0.17 0.18 -0.04 1.64 0.57 1oxhB1 LEU 28 HB3 -1.00 -0.07 0.07 -0.04 1.64 0.59 1oxhB1 LEU 28 HG -0.98 0.18 0.08 -0.04 1.64 0.88 1oxhB1 LEU 28 HD13 -0.46 -0.03 -0.01 -0.04 0.93 0.39 1oxhB1 LEU 28 HD23 -1.22 -0.03 -0.01 -0.04 0.89 -0.42 1oxhB1 ALA 29 H -0.62 0.31 -0.47 -0.55 8.40 7.07 1oxhB1 ALA 29 HA -0.21 0.06 0.35 -0.75 4.34 3.78 1oxhB1 ALA 29 HB3 -0.36 -0.00 -0.01 -0.04 1.41 0.99 1oxhB1 THR 30 H -0.14 0.37 -0.11 -0.55 8.28 7.86 1oxhB1 THR 30 HA -0.02 0.17 0.86 -0.75 4.39 4.64 1oxhB1 THR 30 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1oxhB1 THR 30 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.09 1oxhB1 GLY 31 H 0.07 0.30 -0.22 -0.55 8.43 8.04 1oxhB1 GLY 31 HA2 0.23 -0.01 0.21 -0.51 4.01 3.93 1oxhB1 GLY 31 HA3 0.04 0.04 0.24 -0.51 4.01 3.82 1oxhB1 LYS 32 H 0.09 0.20 -0.19 -0.55 8.42 7.96 1oxhB1 LYS 32 HA -0.00 0.07 0.80 -0.75 4.32 4.43 1oxhB1 LYS 32 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1oxhB1 LYS 32 HB3 0.03 -0.04 0.16 -0.04 1.79 1.89 1oxhB1 LYS 32 HG2 0.02 0.13 -0.17 -0.04 1.46 1.40 1oxhB1 LYS 32 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1oxhB1 LYS 32 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1oxhB1 LYS 32 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1oxhB1 LYS 32 HE2 0.01 0.09 -0.02 -0.04 2.99 3.03 1oxhB1 LYS 32 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1oxhB1 ILE 33 H -0.07 0.14 0.19 -0.55 8.25 7.96 1oxhB1 ILE 33 HA 0.02 0.08 0.67 -0.75 4.18 4.19 1oxhB1 ILE 33 HB -0.14 -0.00 0.28 -0.04 1.89 1.99 1oxhB1 ILE 33 HG12 -0.09 -0.01 0.11 -0.04 1.49 1.46 1oxhB1 ILE 33 HG13 -0.05 0.01 -0.19 -0.04 1.21 0.93 1oxhB1 ILE 33 HG23 -0.49 0.02 -0.00 -0.04 0.93 0.42 1oxhB1 ILE 33 HD13 -0.09 -0.01 0.00 -0.04 0.88 0.74 1oxhB1 GLY 34 H 0.03 0.46 0.26 -0.55 8.43 8.63 1oxhB1 GLY 34 HA2 0.03 0.20 0.76 -0.51 4.01 4.48 1oxhB1 GLY 34 HA3 0.05 -0.03 0.22 -0.51 4.01 3.74 1oxhB1 ILE 35 H -0.02 0.06 -0.03 -0.55 8.25 7.72 1oxhB1 ILE 35 HA -0.00 0.09 0.46 -0.75 4.18 3.97 1oxhB1 ILE 35 HB -0.04 0.09 0.05 -0.04 1.89 1.96 1oxhB1 ILE 35 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 1oxhB1 ILE 35 HG13 -0.03 0.03 -0.01 -0.04 1.21 1.16 1oxhB1 ILE 35 HG23 -0.02 -0.05 -0.12 -0.04 0.93 0.70 1oxhB1 ILE 35 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.56 1oxhB1 GLY 36 H -0.03 0.62 0.44 -0.55 8.43 8.92 1oxhB1 GLY 36 HA2 -0.02 0.04 0.52 -0.51 4.01 4.04 1oxhB1 GLY 36 HA3 -0.02 0.06 0.36 -0.51 4.01 3.89 1oxhB1 GLY 37 H -0.03 0.09 0.17 -0.55 8.43 8.12 1oxhB1 GLY 37 HA2 -0.08 0.23 0.54 -0.51 4.01 4.19 1oxhB1 GLY 37 HA3 -0.03 0.02 0.38 -0.51 4.01 3.87 1oxhB1 ILE 38 H -0.35 0.50 0.26 -0.55 8.25 8.11 1oxhB1 ILE 38 HA -0.18 0.00 0.60 -0.75 4.18 3.85 1oxhB1 ILE 38 HB -0.98 0.06 0.07 -0.04 1.89 1.00 1oxhB1 ILE 38 HG12 -0.26 -0.05 -0.30 -0.04 1.49 0.84 1oxhB1 ILE 38 HG13 -0.35 0.07 -0.57 -0.04 1.21 0.32 1oxhB1 ILE 38 HG23 -0.69 -0.03 -0.20 -0.04 0.93 -0.03 1oxhB1 ILE 38 HD13 -0.43 0.03 -0.24 -0.04 0.88 0.20 1oxhB1 THR 39 H -0.09 0.06 0.18 -0.55 8.28 7.88 1oxhB1 THR 39 HA -0.01 0.28 0.93 -0.75 4.39 4.83 1oxhB1 THR 39 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1oxhB1 THR 39 HG23 -0.01 0.06 -0.17 -0.04 1.22 1.06 1oxhB1 LYS 40 H -0.10 0.00 0.07 -0.55 8.42 7.84 1oxhB1 LYS 40 HA 0.05 0.12 0.33 -0.75 4.32 4.06 1oxhB1 LYS 40 HB2 0.11 -0.01 0.06 -0.04 1.87 1.98 1oxhB1 LYS 40 HB3 0.17 0.02 0.07 -0.04 1.79 2.01 1oxhB1 LYS 40 HG2 0.06 0.06 0.01 -0.04 1.46 1.55 1oxhB1 LYS 40 HG3 0.04 -0.06 0.03 -0.04 1.46 1.44 1oxhB1 LYS 40 HD2 0.12 0.10 0.05 -0.04 1.69 1.92 1oxhB1 LYS 40 HD3 0.09 -0.02 0.04 -0.04 1.68 1.75 1oxhB1 LYS 40 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 1oxhB1 LYS 40 HE3 0.12 -0.11 0.02 -0.04 2.99 2.97 1oxhB1 PHE 41 H -0.27 0.17 -0.29 -0.55 8.34 7.39 1oxhB1 PHE 41 HA 0.01 0.16 0.49 -0.75 4.62 4.53 1oxhB1 PHE 41 HB2 -0.00 -0.02 0.07 -0.04 3.15 3.16 1oxhB1 PHE 41 HB3 -0.00 0.08 -0.13 -0.04 3.06 2.97 1oxhB1 PHE 41 HD2 -0.10 0.16 -0.40 -0.04 7.28 6.90 1oxhB1 PHE 41 HE2 -0.80 0.00 -0.35 -0.04 7.38 6.19 1oxhB1 PHE 41 HZ -0.40 0.03 -0.23 -0.04 7.32 6.68 1oxhB1 ASP 42 H 0.21 0.15 0.09 -0.55 8.40 8.31 1oxhB1 ASP 42 HA -0.06 0.13 0.56 -0.75 4.63 4.50 1oxhB1 ASP 42 HB2 0.04 0.07 0.10 -0.04 2.71 2.88 1oxhB1 ASP 42 HB3 0.13 -0.00 0.19 -0.04 2.70 2.97 1oxhB1 HIS 43 H -0.45 0.26 0.18 -0.55 8.41 7.85 1oxhB1 HIS 43 HA 0.02 0.14 0.73 -0.75 4.63 4.77 1oxhB1 HIS 43 HB2 -0.18 0.13 0.18 -0.04 3.26 3.35 1oxhB1 HIS 43 HB3 -0.66 -0.05 -0.10 -0.04 3.20 2.35 1oxhB1 HIS 43 HD2 -0.32 0.15 0.05 -0.04 6.97 6.80 1oxhB1 HIS 43 HE1 0.01 0.00 0.05 -0.04 7.75 7.77 1oxhB1 SER 44 H 0.02 0.07 -0.17 -0.55 8.46 7.83 1oxhB1 SER 44 HA 0.10 0.15 0.30 -0.75 4.49 4.28 1oxhB1 SER 44 HB2 0.02 0.07 0.03 -0.04 3.95 4.04 1oxhB1 SER 44 HB3 -0.06 0.00 0.09 -0.04 3.93 3.92 1oxhB1 ASP 45 H 0.28 0.01 -0.24 -0.55 8.40 7.91 1oxhB1 ASP 45 HA 0.09 0.18 0.59 -0.75 4.63 4.75 1oxhB1 ASP 45 HB2 0.08 -0.03 0.01 -0.04 2.71 2.72 1oxhB1 ASP 45 HB3 -0.02 0.02 0.10 -0.04 2.70 2.76 1oxhB1 PHE 46 H 0.51 0.34 -0.43 -0.55 8.34 8.20 1oxhB1 PHE 46 HA 0.02 0.06 0.57 -0.75 4.62 4.51 1oxhB1 PHE 46 HB2 0.02 0.29 0.13 -0.04 3.15 3.55 1oxhB1 PHE 46 HB3 -0.06 -0.19 0.14 -0.04 3.06 2.91 1oxhB1 PHE 46 HD2 0.11 -0.09 -0.06 -0.04 7.28 7.20 1oxhB1 PHE 46 HE2 0.08 -0.00 0.03 -0.04 7.38 7.45 1oxhB1 PHE 46 HZ -0.04 -0.09 0.02 -0.04 7.32 7.17 1oxhB1 ASP 47 H 0.05 0.05 0.16 -0.55 8.40 8.11 1oxhB1 ASP 47 HA 0.07 0.22 0.75 -0.75 4.63 4.92 1oxhB1 ASP 47 HB2 -0.00 -0.04 0.02 -0.04 2.71 2.65 1oxhB1 ASP 47 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1oxhB1 VAL 48 H -0.07 -0.01 0.01 -0.55 8.24 7.62 1oxhB1 VAL 48 HA -0.13 0.23 0.83 -0.75 4.13 4.31 1oxhB1 VAL 48 HB -0.05 -0.10 0.09 -0.04 2.12 2.02 1oxhB1 VAL 48 HG13 -0.11 0.04 0.02 -0.04 0.97 0.88 1oxhB1 VAL 48 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1oxhB1 HIS 49 H -0.08 0.20 0.10 -0.55 8.41 8.08 1oxhB1 HIS 49 HA -0.41 0.13 0.80 -0.75 4.63 4.39 1oxhB1 HIS 49 HB2 -0.03 0.07 -0.02 -0.04 3.26 3.24 1oxhB1 HIS 49 HB3 -0.05 -0.06 0.13 -0.04 3.20 3.17 1oxhB1 HIS 49 HD2 0.04 0.07 -0.23 -0.04 6.97 6.81 1oxhB1 HIS 49 HE1 0.20 0.13 -0.02 -0.04 7.75 8.01 1oxhB1 ASN 50 H -0.11 0.10 0.09 -0.55 8.53 8.07 1oxhB1 ASN 50 HA -0.12 0.27 0.94 -0.75 4.76 5.09 1oxhB1 ASN 50 HB2 -0.05 0.00 -0.04 -0.04 2.88 2.75 1oxhB1 ASN 50 HB3 -0.05 -0.00 -0.04 -0.04 2.79 2.66 1oxhB1 ASN 50 HD21 -0.01 0.39 -0.35 -0.04 7.03 7.03 1oxhB1 ASN 50 HD22 -0.02 0.04 -0.29 -0.04 7.74 7.43 1oxhB1 ALA 51 H -0.07 0.75 0.33 -0.55 8.40 8.87 1oxhB1 ALA 51 HA -0.02 0.06 0.49 -0.75 4.34 4.12 1oxhB1 ALA 51 HB3 -0.05 0.01 -0.09 -0.04 1.41 1.24 1oxhB1 ALA 52 H 0.03 0.59 0.17 -0.55 8.40 8.65 1oxhB1 ALA 52 HA 0.02 0.41 0.85 -0.75 4.34 4.87 1oxhB1 ALA 52 HB3 0.05 -0.05 -0.10 -0.04 1.41 1.27 1oxhB1 GLU 53 H 0.01 0.32 -0.00 -0.55 8.60 8.37 1oxhB1 GLU 53 HA 0.03 0.03 0.70 -0.75 4.29 4.30 1oxhB1 GLU 53 HB2 0.01 0.09 -0.05 -0.04 2.09 2.10 1oxhB1 GLU 53 HB3 0.03 0.01 -0.10 -0.04 1.99 1.88 1oxhB1 GLU 53 HG2 0.01 -0.06 -0.11 -0.04 2.34 2.14 1oxhB1 GLU 53 HG3 -0.02 0.11 -0.15 -0.04 2.34 2.24 1oxhB1 ILE 54 H 0.01 0.11 0.05 -0.55 8.25 7.87 1oxhB1 ILE 54 HA 0.01 0.20 0.65 -0.75 4.18 4.29 1oxhB1 ILE 54 HB -0.11 -0.05 0.11 -0.04 1.89 1.80 1oxhB1 ILE 54 HG12 -0.07 0.08 -0.47 -0.04 1.49 0.99 1oxhB1 ILE 54 HG13 -0.10 0.06 -0.26 -0.04 1.21 0.88 1oxhB1 ILE 54 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1oxhB1 ILE 54 HD13 -0.56 0.01 -0.21 -0.04 0.88 0.07 1oxhB1 GLN 55 H 0.04 0.29 -0.01 -0.55 8.47 8.24 1oxhB1 GLN 55 HA 0.05 0.18 0.77 -0.75 4.36 4.61 1oxhB1 GLN 55 HB2 0.03 0.07 -0.00 -0.04 2.15 2.21 1oxhB1 GLN 55 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1oxhB1 GLN 55 HG2 0.02 -0.06 -0.22 -0.04 2.40 2.11 1oxhB1 GLN 55 HG3 0.02 0.04 -0.35 -0.04 2.39 2.06 1oxhB1 GLN 55 HE21 -0.00 0.09 -0.03 -0.04 6.97 6.97 1oxhB1 GLN 55 HE22 -0.00 -0.14 -0.05 -0.04 7.69 7.46 1oxhB1 ASP 56 H 0.06 0.02 -0.17 -0.55 8.40 7.76 1oxhB1 ASP 56 HA 0.06 0.23 0.69 -0.75 4.63 4.85 1oxhB1 ASP 56 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 1oxhB1 ASP 56 HB3 0.04 0.07 -0.09 -0.04 2.70 2.67 1oxhB1 PHE 57 H 0.21 0.17 -0.27 -0.55 8.34 7.89 1oxhB1 PHE 57 HA -0.08 0.09 0.34 -0.75 4.62 4.22 1oxhB1 PHE 57 HB2 0.05 0.01 -0.00 -0.04 3.15 3.17 1oxhB1 PHE 57 HB3 0.12 0.00 0.05 -0.04 3.06 3.19 1oxhB1 PHE 57 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.23 1oxhB1 PHE 57 HE2 0.14 0.01 -0.11 -0.04 7.38 7.38 1oxhB1 PHE 57 HZ 0.46 0.12 -0.24 -0.04 7.32 7.62 1oxhB1 PRO 58 HA -0.15 0.09 0.50 -0.51 4.44 4.37 1oxhB1 PRO 58 HB2 -0.21 -0.00 0.24 -0.04 2.28 2.26 1oxhB1 PRO 58 HB3 -0.10 0.05 0.15 -0.04 2.02 2.09 1oxhB1 PRO 58 HG2 -0.15 0.07 0.15 -0.04 2.03 2.05 1oxhB1 PRO 58 HG3 -0.10 0.12 0.14 -0.04 2.03 2.16 1oxhB1 PRO 58 HD2 -0.93 0.05 0.14 -0.04 3.68 2.90 1oxhB1 PRO 58 HD3 -0.17 0.12 0.27 -0.04 3.65 3.83 1oxhB1 PHE 59 H -0.02 0.69 0.04 -0.55 8.34 8.51 1oxhB1 PHE 59 HA -0.05 0.03 0.25 -0.75 4.62 4.09 1oxhB1 PHE 59 HB2 0.24 0.00 0.01 -0.04 3.15 3.36 1oxhB1 PHE 59 HB3 0.08 0.03 0.07 -0.04 3.06 3.20 1oxhB1 PHE 59 HD2 0.28 0.00 -0.21 -0.04 7.28 7.31 1oxhB1 PHE 59 HE2 0.10 -0.06 -0.29 -0.04 7.38 7.09 1oxhB1 PHE 59 HZ 0.13 0.14 -0.23 -0.04 7.32 7.32 1oxhB1 ASP 60 H 0.08 0.08 -0.22 -0.55 8.40 7.79 1oxhB1 ASP 60 HA 0.02 0.21 0.27 -0.75 4.63 4.38 1oxhB1 ASP 60 HB2 0.00 -0.00 -0.02 -0.04 2.71 2.64 1oxhB1 ASP 60 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1oxhB1 LYS 61 H -0.20 0.18 -0.36 -0.55 8.42 7.48 1oxhB1 LYS 61 HA -0.30 0.04 0.31 -0.75 4.32 3.61 1oxhB1 LYS 61 HB2 -0.24 -0.06 0.12 -0.04 1.87 1.65 1oxhB1 LYS 61 HB3 -0.60 0.02 0.08 -0.04 1.79 1.25 1oxhB1 LYS 61 HG2 -1.19 0.03 -0.03 -0.04 1.46 0.22 1oxhB1 LYS 61 HG3 -0.36 -0.01 0.06 -0.04 1.46 1.11 1oxhB1 LYS 61 HD2 -0.04 -0.04 0.06 -0.04 1.69 1.62 1oxhB1 LYS 61 HD3 -0.24 -0.00 0.02 -0.04 1.68 1.41 1oxhB1 LYS 61 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 1oxhB1 LYS 61 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1oxhB1 TYR 62 H -0.48 0.09 -0.20 -0.55 8.29 7.15 1oxhB1 TYR 62 HA -0.27 0.27 0.96 -0.75 4.56 4.76 1oxhB1 TYR 62 HB2 -1.15 -0.06 -0.04 -0.04 3.06 1.77 1oxhB1 TYR 62 HB3 -0.50 -0.00 0.03 -0.04 2.98 2.46 1oxhB1 TYR 62 HD2 -0.16 0.01 -0.05 -0.04 7.15 6.92 1oxhB1 TYR 62 HE2 -0.32 0.01 -0.03 -0.04 6.85 6.47 1oxhB1 PHE 63 H -0.43 0.30 0.09 -0.55 8.34 7.75 1oxhB1 PHE 63 HA -0.09 0.22 0.95 -0.75 4.62 4.94 1oxhB1 PHE 63 HB2 -1.50 0.07 -0.04 -0.04 3.15 1.64 1oxhB1 PHE 63 HB3 -0.42 -0.09 0.07 -0.04 3.06 2.59 1oxhB1 PHE 63 HD2 -0.20 0.06 -0.05 -0.04 7.28 7.04 1oxhB1 PHE 63 HE2 0.15 0.01 -0.10 -0.04 7.38 7.39 1oxhB1 PHE 63 HZ 0.13 -0.07 -0.06 -0.04 7.32 7.28 1oxhB1 VAL 64 H 0.14 0.13 0.17 -0.55 8.24 8.13 1oxhB1 VAL 64 HA 0.20 0.25 0.76 -0.75 4.13 4.58 1oxhB1 VAL 64 HB 0.12 -0.10 0.12 -0.04 2.12 2.22 1oxhB1 VAL 64 HG13 0.06 0.05 -0.18 -0.04 0.97 0.87 1oxhB1 VAL 64 HG23 0.11 -0.03 -0.09 -0.04 0.95 0.89 1oxhB1 LYS 65 H 0.21 0.22 0.13 -0.55 8.42 8.42 1oxhB1 LYS 65 HA 0.30 0.08 0.25 -0.75 4.32 4.19 1oxhB1 LYS 65 HB2 0.13 0.04 0.15 -0.04 1.87 2.15 1oxhB1 LYS 65 HB3 0.10 0.01 0.11 -0.04 1.79 1.97 1oxhB1 LYS 65 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.41 1oxhB1 LYS 65 HG3 0.03 0.01 0.04 -0.04 1.46 1.49 1oxhB1 LYS 65 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1oxhB1 LYS 65 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1oxhB1 LYS 65 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1oxhB1 LYS 65 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1oxhB1 LYS 66 H 0.11 0.11 -0.14 -0.55 8.42 7.95 1oxhB1 LYS 66 HA 0.06 0.07 0.23 -0.75 4.32 3.92 1oxhB1 LYS 66 HB2 0.05 0.02 -0.11 -0.04 1.87 1.80 1oxhB1 LYS 66 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 1oxhB1 LYS 66 HG2 0.04 0.03 0.03 -0.04 1.46 1.51 1oxhB1 LYS 66 HG3 0.06 -0.06 0.03 -0.04 1.46 1.45 1oxhB1 LYS 66 HD2 0.03 0.02 -0.04 -0.04 1.69 1.67 1oxhB1 LYS 66 HD3 0.02 0.03 -0.02 -0.04 1.68 1.66 1oxhB1 LYS 66 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 1oxhB1 LYS 66 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1oxhB1 ASP 67 H 0.17 0.34 -0.42 -0.55 8.40 7.94 1oxhB1 ASP 67 HA -0.02 0.05 0.55 -0.75 4.63 4.46 1oxhB1 ASP 67 HB2 0.20 0.15 0.10 -0.04 2.71 3.12 1oxhB1 ASP 67 HB3 0.29 -0.02 0.02 -0.04 2.70 2.95 1oxhB1 THR 68 H 0.20 0.46 -0.07 -0.55 8.28 8.32 1oxhB1 THR 68 HA 0.11 0.15 0.54 -0.75 4.39 4.44 1oxhB1 THR 68 HB 0.06 -0.06 0.12 -0.04 4.32 4.39 1oxhB1 THR 68 HG23 0.08 0.03 0.10 -0.04 1.22 1.39 1oxhB1 ASN 69 H 0.00 0.38 -0.50 -0.55 8.53 7.87 1oxhB1 ASN 69 HA -0.02 0.10 0.67 -0.75 4.76 4.75 1oxhB1 ASN 69 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.88 1oxhB1 ASN 69 HB3 -0.05 0.07 0.04 -0.04 2.79 2.81 1oxhB1 ASN 69 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.93 1oxhB1 ASN 69 HD22 -0.05 0.03 0.09 -0.04 7.74 7.77 1oxhB1 ARG 70 H -0.22 0.26 -0.06 -0.55 8.46 7.89 1oxhB1 ARG 70 HA -0.21 0.19 0.88 -0.75 4.34 4.43 1oxhB1 ARG 70 HB2 -1.18 -0.01 -0.02 -0.04 1.90 0.65 1oxhB1 ARG 70 HB3 -0.37 0.00 0.06 -0.04 1.80 1.45 1oxhB1 ARG 70 HG2 -0.25 -0.01 -0.01 -0.04 1.67 1.35 1oxhB1 ARG 70 HG3 -0.56 0.03 0.11 -0.04 1.67 1.21 1oxhB1 ARG 70 HD2 -0.33 0.02 -0.03 -0.04 3.22 2.84 1oxhB1 ARG 70 HD3 -0.16 -0.00 -0.05 -0.04 3.22 2.97 1oxhB1 PHE 71 H -0.06 0.34 -0.18 -0.55 8.34 7.89 1oxhB1 PHE 71 HA -0.05 0.14 0.93 -0.75 4.62 4.89 1oxhB1 PHE 71 HB2 -0.12 0.04 -0.03 -0.04 3.15 3.00 1oxhB1 PHE 71 HB3 -0.15 -0.11 -0.09 -0.04 3.06 2.67 1oxhB1 PHE 71 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.03 1oxhB1 PHE 71 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.28 1oxhB1 PHE 71 HZ -0.00 0.06 -0.07 -0.04 7.32 7.26 1oxhB1 ASP 72 H 0.12 0.19 0.20 -0.55 8.40 8.36 1oxhB1 ASP 72 HA 0.03 0.18 0.63 -0.75 4.63 4.72 1oxhB1 ASP 72 HB2 0.10 0.16 0.10 -0.04 2.71 3.03 1oxhB1 ASP 72 HB3 0.24 0.06 0.19 -0.04 2.70 3.15 1oxhB1 ASN 73 H -0.08 0.20 0.15 -0.55 8.53 8.25 1oxhB1 ASN 73 HA -0.35 0.13 0.30 -0.75 4.76 4.09 1oxhB1 ASN 73 HB2 -0.25 -0.05 0.11 -0.04 2.88 2.65 1oxhB1 ASN 73 HB3 -0.94 0.02 -0.00 -0.04 2.79 1.82 1oxhB1 ASN 73 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 1oxhB1 ASN 73 HD22 -0.03 -0.04 0.03 -0.04 7.74 7.66 1oxhB1 TYR 74 H 0.02 0.05 -0.36 -0.55 8.29 7.45 1oxhB1 TYR 74 HA -0.20 0.04 0.22 -0.75 4.56 3.86 1oxhB1 TYR 74 HB2 -0.04 -0.08 -0.07 -0.04 3.06 2.84 1oxhB1 TYR 74 HB3 -0.08 -0.05 -0.01 -0.04 2.98 2.80 1oxhB1 TYR 74 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.02 1oxhB1 TYR 74 HE2 0.01 0.27 -0.07 -0.04 6.85 7.02 1oxhB1 SER 75 H -0.34 0.18 -0.26 -0.55 8.46 7.50 1oxhB1 SER 75 HA -0.52 0.06 0.47 -0.75 4.49 3.74 1oxhB1 SER 75 HB2 -0.16 0.04 0.13 -0.04 3.95 3.91 1oxhB1 SER 75 HB3 -0.40 0.07 -0.11 -0.04 3.93 3.45 1oxhB1 LEU 76 H -0.28 0.42 -0.14 -0.55 8.37 7.83 1oxhB1 LEU 76 HA -0.33 0.07 0.33 -0.75 4.35 3.66 1oxhB1 LEU 76 HB2 -0.31 -0.02 0.03 -0.04 1.64 1.31 1oxhB1 LEU 76 HB3 0.03 0.00 -0.10 -0.04 1.64 1.53 1oxhB1 LEU 76 HG -0.13 0.11 -0.29 -0.04 1.64 1.30 1oxhB1 LEU 76 HD13 0.17 -0.01 -0.14 -0.04 0.93 0.91 1oxhB1 LEU 76 HD23 -0.71 0.01 -0.14 -0.04 0.89 0.01 1oxhB1 TYR 77 H -0.26 0.57 -0.29 -0.55 8.29 7.76 1oxhB1 TYR 77 HA 0.12 0.05 0.41 -0.75 4.56 4.39 1oxhB1 TYR 77 HB2 -0.02 0.07 -0.03 -0.04 3.06 3.04 1oxhB1 TYR 77 HB3 0.02 -0.07 -0.09 -0.04 2.98 2.80 1oxhB1 TYR 77 HD2 -0.46 -0.00 -0.08 -0.04 7.15 6.56 1oxhB1 TYR 77 HE2 -0.49 -0.03 0.01 -0.04 6.85 6.30 1oxhB1 ALA 78 H 0.04 0.33 -0.28 -0.55 8.40 7.94 1oxhB1 ALA 78 HA 0.11 0.03 0.35 -0.75 4.34 4.07 1oxhB1 ALA 78 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 1oxhB1 LEU 79 H 0.05 0.52 -0.21 -0.55 8.37 8.18 1oxhB1 LEU 79 HA 0.10 0.06 0.33 -0.75 4.35 4.08 1oxhB1 LEU 79 HB2 0.13 0.04 0.08 -0.04 1.64 1.85 1oxhB1 LEU 79 HB3 0.15 0.03 -0.06 -0.04 1.64 1.72 1oxhB1 LEU 79 HG -0.22 0.02 -0.08 -0.04 1.64 1.32 1oxhB1 LEU 79 HD13 -0.89 -0.02 -0.20 -0.04 0.93 -0.22 1oxhB1 LEU 79 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.50 1oxhB1 TYR 80 H 0.54 0.50 -0.15 -0.55 8.29 8.62 1oxhB1 TYR 80 HA 0.12 0.06 0.40 -0.75 4.56 4.39 1oxhB1 TYR 80 HB2 0.55 0.03 0.06 -0.04 3.06 3.66 1oxhB1 TYR 80 HB3 0.46 0.02 0.11 -0.04 2.98 3.53 1oxhB1 TYR 80 HD2 0.18 -0.02 -0.14 -0.04 7.15 7.13 1oxhB1 TYR 80 HE2 -0.00 0.14 0.03 -0.04 6.85 6.98 1oxhB1 ALA 81 H 0.37 0.54 -0.22 -0.55 8.40 8.54 1oxhB1 ALA 81 HA 0.07 -0.05 0.18 -0.75 4.34 3.79 1oxhB1 ALA 81 HB3 0.14 0.01 -0.19 -0.04 1.41 1.33 1oxhB1 ALA 82 H 0.09 0.60 -0.44 -0.55 8.40 8.10 1oxhB1 ALA 82 HA -0.05 -0.04 0.28 -0.75 4.34 3.79 1oxhB1 ALA 82 HB3 0.07 0.02 -0.01 -0.04 1.41 1.46 1oxhB1 GLN 83 H -0.03 0.58 -0.12 -0.55 8.47 8.35 1oxhB1 GLN 83 HA 0.08 0.04 0.38 -0.75 4.36 4.11 1oxhB1 GLN 83 HB2 -0.33 0.05 0.09 -0.04 2.15 1.93 1oxhB1 GLN 83 HB3 -0.77 0.02 0.13 -0.04 2.02 1.36 1oxhB1 GLN 83 HG2 -1.32 0.01 -0.03 -0.04 2.40 1.02 1oxhB1 GLN 83 HG3 -0.38 -0.03 -0.11 -0.04 2.39 1.82 1oxhB1 GLN 83 HE21 0.16 0.04 -0.01 -0.04 6.97 7.12 1oxhB1 GLN 83 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.60 1oxhB1 GLU 84 H -0.24 0.66 -0.10 -0.55 8.60 8.37 1oxhB1 GLU 84 HA -0.09 0.02 0.40 -0.75 4.29 3.86 1oxhB1 GLU 84 HB2 -0.16 0.04 0.14 -0.04 2.09 2.08 1oxhB1 GLU 84 HB3 -0.12 -0.02 0.10 -0.04 1.99 1.91 1oxhB1 GLU 84 HG2 -0.66 0.10 0.06 -0.04 2.34 1.80 1oxhB1 GLU 84 HG3 -0.55 -0.02 0.04 -0.04 2.34 1.77 1oxhB1 ALA 85 H -0.09 0.43 -0.43 -0.55 8.40 7.77 1oxhB1 ALA 85 HA -0.03 0.00 0.14 -0.75 4.34 3.70 1oxhB1 ALA 85 HB3 -0.03 0.02 -0.18 -0.04 1.41 1.17 1oxhB1 VAL 86 H -0.16 0.58 -0.14 -0.55 8.24 7.97 1oxhB1 VAL 86 HA -0.14 -0.00 0.43 -0.75 4.13 3.67 1oxhB1 VAL 86 HB -0.15 0.10 0.16 -0.04 2.12 2.19 1oxhB1 VAL 86 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.78 1oxhB1 VAL 86 HG23 -0.64 0.02 -0.03 -0.04 0.95 0.27 1oxhB1 ASN 87 H -0.06 0.64 -0.10 -0.55 8.53 8.47 1oxhB1 ASN 87 HA -0.02 0.04 0.47 -0.75 4.76 4.49 1oxhB1 ASN 87 HB2 -0.01 0.06 0.18 -0.04 2.88 3.07 1oxhB1 ASN 87 HB3 0.00 -0.04 0.04 -0.04 2.79 2.76 1oxhB1 ASN 87 HD21 0.12 -0.04 -0.07 -0.04 7.03 7.00 1oxhB1 ASN 87 HD22 0.07 -0.05 -0.04 -0.04 7.74 7.68 1oxhB1 HIS 88 H 0.03 0.61 -0.06 -0.55 8.41 8.44 1oxhB1 HIS 88 HA -0.11 -0.02 0.40 -0.75 4.63 4.14 1oxhB1 HIS 88 HB2 -0.16 0.13 0.27 -0.04 3.26 3.47 1oxhB1 HIS 88 HB3 -0.18 -0.05 0.26 -0.04 3.20 3.19 1oxhB1 HIS 88 HD2 -0.16 -0.04 0.13 -0.04 6.97 6.86 1oxhB1 HIS 88 HE1 -0.59 0.01 -0.02 -0.04 7.75 7.11 1oxhB1 ALA 89 H -0.06 0.27 -0.50 -0.55 8.40 7.56 1oxhB1 ALA 89 HA -0.18 0.41 0.80 -0.75 4.34 4.62 1oxhB1 ALA 89 HB3 -0.09 -0.09 -0.09 -0.04 1.41 1.11 1oxhB1 ASN 90 H -0.08 0.51 -0.30 -0.55 8.53 8.11 1oxhB1 ASN 90 HA -0.06 0.00 0.30 -0.75 4.76 4.25 1oxhB1 ASN 90 HB2 -0.08 0.13 -0.01 -0.04 2.88 2.87 1oxhB1 ASN 90 HB3 -0.06 -0.09 0.20 -0.04 2.79 2.81 1oxhB1 ASN 90 HD21 -0.10 -0.07 -0.01 -0.04 7.03 6.81 1oxhB1 ASN 90 HD22 -0.12 0.04 -0.12 -0.04 7.74 7.51 1oxhB1 LEU 91 H -0.08 0.40 -0.18 -0.55 8.37 7.97 1oxhB1 LEU 91 HA -0.08 0.09 0.36 -0.75 4.35 3.97 1oxhB1 LEU 91 HB2 -0.11 0.05 -0.09 -0.04 1.64 1.45 1oxhB1 LEU 91 HB3 -0.12 -0.03 0.08 -0.04 1.64 1.53 1oxhB1 LEU 91 HG -0.20 -0.06 -0.34 -0.04 1.64 1.00 1oxhB1 LEU 91 HD13 -0.12 0.01 -0.13 -0.04 0.93 0.64 1oxhB1 LEU 91 HD23 -0.28 -0.02 -0.13 -0.04 0.89 0.42 1oxhB1 ASP 92 H -0.07 0.26 0.09 -0.55 8.40 8.13 1oxhB1 ASP 92 HA -0.02 0.14 0.81 -0.75 4.63 4.81 1oxhB1 ASP 92 HB2 -0.04 0.03 0.19 -0.04 2.71 2.85 1oxhB1 ASP 92 HB3 -0.02 -0.11 0.08 -0.04 2.70 2.61 1oxhB1 VAL 93 H -0.00 0.32 -0.05 -0.55 8.24 7.95 1oxhB1 VAL 93 HA -0.12 0.05 0.31 -0.75 4.13 3.61 1oxhB1 VAL 93 HB 0.11 -0.06 0.10 -0.04 2.12 2.24 1oxhB1 VAL 93 HG13 0.19 0.03 -0.14 -0.04 0.97 1.01 1oxhB1 VAL 93 HG23 0.18 0.01 -0.01 -0.04 0.95 1.09 1oxhB1 GLU 94 H 0.01 0.00 -0.41 -0.55 8.60 7.66 1oxhB1 GLU 94 HA 0.03 0.09 0.33 -0.75 4.29 3.98 1oxhB1 GLU 94 HB2 0.01 -0.07 0.03 -0.04 2.09 2.01 1oxhB1 GLU 94 HB3 0.00 0.05 -0.11 -0.04 1.99 1.89 1oxhB1 GLU 94 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1oxhB1 GLU 94 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1oxhB1 ALA 95 H -0.03 0.37 -0.24 -0.55 8.40 7.96 1oxhB1 ALA 95 HA -0.02 0.11 0.59 -0.75 4.34 4.27 1oxhB1 ALA 95 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.41 1oxhB1 LEU 96 H -0.02 0.37 -0.37 -0.55 8.37 7.80 1oxhB1 LEU 96 HA -0.02 0.08 0.52 -0.75 4.35 4.17 1oxhB1 LEU 96 HB2 -0.06 0.13 -0.07 -0.04 1.64 1.61 1oxhB1 LEU 96 HB3 -0.04 -0.04 -0.14 -0.04 1.64 1.38 1oxhB1 LEU 96 HG -0.15 0.11 -0.15 -0.04 1.64 1.40 1oxhB1 LEU 96 HD13 -0.73 -0.01 -0.12 -0.04 0.93 0.03 1oxhB1 LEU 96 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 1oxhB1 ASN 97 H 0.05 0.15 0.10 -0.55 8.53 8.27 1oxhB1 ASN 97 HA 0.05 0.13 0.75 -0.75 4.76 4.93 1oxhB1 ASN 97 HB2 0.04 0.10 0.15 -0.04 2.88 3.13 1oxhB1 ASN 97 HB3 0.07 -0.03 0.20 -0.04 2.79 3.00 1oxhB1 ASN 97 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 1oxhB1 ASN 97 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 1oxhB1 ARG 98 H 0.08 0.31 0.08 -0.55 8.46 8.37 1oxhB1 ARG 98 HA 0.24 0.10 0.22 -0.75 4.34 4.15 1oxhB1 ARG 98 HB2 0.08 -0.08 0.09 -0.04 1.90 1.96 1oxhB1 ARG 98 HB3 0.12 0.07 0.17 -0.04 1.80 2.13 1oxhB1 ARG 98 HG2 0.08 0.04 0.11 -0.04 1.67 1.86 1oxhB1 ARG 98 HG3 0.09 -0.02 0.10 -0.04 1.67 1.81 1oxhB1 ARG 98 HD2 0.29 -0.11 0.05 -0.04 3.22 3.40 1oxhB1 ARG 98 HD3 0.11 0.13 0.04 -0.04 3.22 3.45 1oxhB1 ASP 99 H 0.08 0.06 -0.32 -0.55 8.40 7.66 1oxhB1 ASP 99 HA 0.06 0.18 0.46 -0.75 4.63 4.58 1oxhB1 ASP 99 HB2 0.05 -0.03 0.00 -0.04 2.71 2.69 1oxhB1 ASP 99 HB3 0.05 0.06 0.05 -0.04 2.70 2.81 1oxhB1 ARG 100 H 0.11 0.43 -0.26 -0.55 8.46 8.18 1oxhB1 ARG 100 HA 0.08 0.25 0.79 -0.75 4.34 4.70 1oxhB1 ARG 100 HB2 0.09 0.10 0.12 -0.04 1.90 2.17 1oxhB1 ARG 100 HB3 0.07 -0.19 0.23 -0.04 1.80 1.87 1oxhB1 ARG 100 HG2 0.06 -0.11 -0.17 -0.04 1.67 1.41 1oxhB1 ARG 100 HG3 0.06 -0.01 0.01 -0.04 1.67 1.68 1oxhB1 ARG 100 HD2 0.06 0.15 -0.05 -0.04 3.22 3.35 1oxhB1 ARG 100 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.16 1oxhB1 PHE 101 H 0.19 0.26 -0.40 -0.55 8.34 7.83 1oxhB1 PHE 101 HA -0.02 0.28 0.96 -0.75 4.62 5.09 1oxhB1 PHE 101 HB2 0.02 -0.00 -0.07 -0.04 3.15 3.06 1oxhB1 PHE 101 HB3 0.03 0.05 0.20 -0.04 3.06 3.30 1oxhB1 PHE 101 HD2 0.01 0.12 -0.07 -0.04 7.28 7.30 1oxhB1 PHE 101 HE2 0.01 0.06 -0.14 -0.04 7.38 7.27 1oxhB1 PHE 101 HZ -0.15 -0.05 -0.12 -0.04 7.32 6.97 1oxhB1 GLY 102 H 0.13 0.60 0.38 -0.55 8.43 9.00 1oxhB1 GLY 102 HA2 -0.18 0.26 0.88 -0.51 4.01 4.46 1oxhB1 GLY 102 HA3 -0.04 -0.06 0.28 -0.51 4.01 3.68 1oxhB1 VAL 103 H -0.09 0.84 0.35 -0.55 8.24 8.79 1oxhB1 VAL 103 HA -0.07 0.26 1.09 -0.75 4.13 4.66 1oxhB1 VAL 103 HB -0.09 0.03 0.13 -0.04 2.12 2.16 1oxhB1 VAL 103 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.68 1oxhB1 VAL 103 HG23 -0.20 -0.01 -0.30 -0.04 0.95 0.39 1oxhB1 ILE 104 H -0.01 0.65 0.35 -0.55 8.25 8.69 1oxhB1 ILE 104 HA -0.00 0.31 1.02 -0.75 4.18 4.75 1oxhB1 ILE 104 HB 0.00 -0.04 0.08 -0.04 1.89 1.90 1oxhB1 ILE 104 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 1oxhB1 ILE 104 HG13 -0.01 -0.02 -0.49 -0.04 1.21 0.65 1oxhB1 ILE 104 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1oxhB1 ILE 104 HD13 0.00 0.00 -0.19 -0.04 0.88 0.65 1oxhB1 VAL 105 H 0.02 0.43 0.24 -0.55 8.24 8.38 1oxhB1 VAL 105 HA 0.03 0.19 1.04 -0.75 4.13 4.63 1oxhB1 VAL 105 HB 0.03 -0.10 0.02 -0.04 2.12 2.03 1oxhB1 VAL 105 HG13 0.04 -0.00 -0.27 -0.04 0.97 0.69 1oxhB1 VAL 105 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 1oxhB1 ALA 106 H 0.04 0.73 0.44 -0.55 8.40 9.07 1oxhB1 ALA 106 HA 0.05 0.02 0.75 -0.75 4.34 4.40 1oxhB1 ALA 106 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 1oxhB1 SER 107 H 0.05 0.47 0.34 -0.55 8.46 8.78 1oxhB1 SER 107 HA 0.08 -0.00 0.49 -0.75 4.49 4.31 1oxhB1 SER 107 HB2 0.22 0.22 0.13 -0.04 3.95 4.48 1oxhB1 SER 107 HB3 0.10 0.13 0.14 -0.04 3.93 4.26 1oxhB1 GLY 108 H 0.05 0.02 0.28 -0.55 8.43 8.24 1oxhB1 GLY 108 HA2 0.03 0.11 0.75 -0.51 4.01 4.39 1oxhB1 GLY 108 HA3 0.05 -0.06 0.43 -0.51 4.01 3.92 1oxhB1 ILE 109 H -0.01 -0.08 0.16 -0.55 8.25 7.77 1oxhB1 ILE 109 HA -0.02 0.33 1.02 -0.75 4.18 4.76 1oxhB1 ILE 109 HB 0.00 -0.02 0.05 -0.04 1.89 1.87 1oxhB1 ILE 109 HG12 0.06 0.15 -0.36 -0.04 1.49 1.30 1oxhB1 ILE 109 HG13 0.07 -0.19 -0.04 -0.04 1.21 1.01 1oxhB1 ILE 109 HG23 0.03 0.01 0.06 -0.04 0.93 0.99 1oxhB1 ILE 109 HD13 0.15 0.01 0.01 -0.04 0.88 1.01 1oxhB1 GLY 110 H -0.17 -0.11 0.10 -0.55 8.43 7.70 1oxhB1 GLY 110 HA2 -1.05 0.06 0.33 -0.51 4.01 2.84 1oxhB1 GLY 110 HA3 -0.42 0.23 0.47 -0.51 4.01 3.78 1oxhB1 GLY 111 H -0.43 0.83 0.23 -0.55 8.43 8.50 1oxhB1 GLY 111 HA2 -0.13 -0.07 0.42 -0.51 4.01 3.73 1oxhB1 GLY 111 HA3 -0.05 0.18 0.49 -0.51 4.01 4.13 1oxhB1 ILE 112 H -0.09 0.45 0.16 -0.55 8.25 8.22 1oxhB1 ILE 112 HA -0.05 0.13 0.33 -0.75 4.18 3.84 1oxhB1 ILE 112 HB -0.00 0.15 0.01 -0.04 1.89 2.01 1oxhB1 ILE 112 HG12 0.20 -0.00 0.01 -0.04 1.49 1.65 1oxhB1 ILE 112 HG13 0.13 -0.09 -0.04 -0.04 1.21 1.17 1oxhB1 ILE 112 HG23 0.04 0.01 0.02 -0.04 0.93 0.96 1oxhB1 ILE 112 HD13 0.01 0.03 0.05 -0.04 0.88 0.92 1oxhB1 LYS 113 H -0.00 0.12 -0.05 -0.55 8.42 7.93 1oxhB1 LYS 113 HA -0.00 0.06 0.58 -0.75 4.32 4.20 1oxhB1 LYS 113 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1oxhB1 LYS 113 HB3 0.00 -0.06 0.09 -0.04 1.79 1.79 1oxhB1 LYS 113 HG2 0.00 0.04 -0.14 -0.04 1.46 1.32 1oxhB1 LYS 113 HG3 0.00 -0.01 0.08 -0.04 1.46 1.50 1oxhB1 LYS 113 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1oxhB1 LYS 113 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 1oxhB1 LYS 113 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1oxhB1 LYS 113 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1oxhB1 GLU 114 H -0.00 0.08 -0.22 -0.55 8.60 7.91 1oxhB1 GLU 114 HA -0.01 0.08 0.40 -0.75 4.29 4.01 1oxhB1 GLU 114 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 1oxhB1 GLU 114 HB3 -0.00 0.17 0.12 -0.04 1.99 2.23 1oxhB1 GLU 114 HG2 0.01 0.15 -0.02 -0.04 2.34 2.44 1oxhB1 GLU 114 HG3 -0.01 -0.03 -0.19 -0.04 2.34 2.07 1oxhB1 ILE 115 H -0.04 0.32 -0.12 -0.55 8.25 7.87 1oxhB1 ILE 115 HA -0.05 0.06 0.31 -0.75 4.18 3.74 1oxhB1 ILE 115 HB -0.08 -0.01 0.15 -0.04 1.89 1.91 1oxhB1 ILE 115 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.38 1oxhB1 ILE 115 HG13 -0.05 0.02 0.03 -0.04 1.21 1.17 1oxhB1 ILE 115 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.58 1oxhB1 ILE 115 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.67 1oxhB1 GLU 116 H -0.09 0.51 -0.04 -0.55 8.60 8.44 1oxhB1 GLU 116 HA -0.17 0.03 0.51 -0.75 4.29 3.90 1oxhB1 GLU 116 HB2 -0.10 -0.03 0.17 -0.04 2.09 2.09 1oxhB1 GLU 116 HB3 -0.04 0.08 0.24 -0.04 1.99 2.22 1oxhB1 GLU 116 HG2 -0.04 0.08 -0.18 -0.04 2.34 2.16 1oxhB1 GLU 116 HG3 -0.09 0.02 0.05 -0.04 2.34 2.28 1oxhB1 ASP 117 H -0.04 0.58 -0.04 -0.55 8.40 8.35 1oxhB1 ASP 117 HA -0.02 0.01 0.46 -0.75 4.63 4.32 1oxhB1 ASP 117 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 1oxhB1 ASP 117 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1oxhB1 GLN 118 H -0.03 0.65 -0.07 -0.55 8.47 8.47 1oxhB1 GLN 118 HA -0.02 0.03 0.37 -0.75 4.36 3.99 1oxhB1 GLN 118 HB2 -0.03 0.09 0.10 -0.04 2.15 2.26 1oxhB1 GLN 118 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 1oxhB1 GLN 118 HG2 -0.02 0.11 0.09 -0.04 2.40 2.54 1oxhB1 GLN 118 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.31 1oxhB1 GLN 118 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.97 1oxhB1 GLN 118 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1oxhB1 VAL 119 H -0.05 0.54 -0.17 -0.55 8.24 8.01 1oxhB1 VAL 119 HA -0.03 0.04 0.57 -0.75 4.13 3.95 1oxhB1 VAL 119 HB -0.10 0.11 0.19 -0.04 2.12 2.28 1oxhB1 VAL 119 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 1oxhB1 VAL 119 HG23 -0.10 0.04 0.02 -0.04 0.95 0.88 1oxhB1 LEU 120 H -0.03 0.48 -0.09 -0.55 8.37 8.18 1oxhB1 LEU 120 HA 0.00 0.03 0.41 -0.75 4.35 4.04 1oxhB1 LEU 120 HB2 -0.01 0.12 0.23 -0.04 1.64 1.94 1oxhB1 LEU 120 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 1oxhB1 LEU 120 HG -0.04 0.05 0.11 -0.04 1.64 1.71 1oxhB1 LEU 120 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 1oxhB1 LEU 120 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1oxhB1 ARG 121 H -0.00 0.44 -0.12 -0.55 8.46 8.22 1oxhB1 ARG 121 HA 0.01 0.01 0.27 -0.75 4.34 3.88 1oxhB1 ARG 121 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1oxhB1 ARG 121 HB3 -0.01 0.03 0.12 -0.04 1.80 1.91 1oxhB1 ARG 121 HG2 -0.01 0.05 -0.74 -0.04 1.67 0.93 1oxhB1 ARG 121 HG3 -0.00 -0.04 -0.11 -0.04 1.67 1.48 1oxhB1 ARG 121 HD2 -0.01 -0.11 -0.10 -0.04 3.22 2.97 1oxhB1 ARG 121 HD3 -0.01 0.25 -0.16 -0.04 3.22 3.27 1oxhB1 LEU 122 H -0.00 0.50 -0.22 -0.55 8.37 8.10 1oxhB1 LEU 122 HA -0.02 0.05 0.38 -0.75 4.35 4.00 1oxhB1 LEU 122 HB2 -0.01 -0.00 0.11 -0.04 1.64 1.69 1oxhB1 LEU 122 HB3 0.00 0.14 0.15 -0.04 1.64 1.89 1oxhB1 LEU 122 HG -0.02 0.03 -0.27 -0.04 1.64 1.34 1oxhB1 LEU 122 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1oxhB1 LEU 122 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1oxhB1 HIS 123 H 0.09 0.43 -0.30 -0.55 8.41 8.08 1oxhB1 HIS 123 HA -0.02 0.05 0.50 -0.75 4.63 4.42 1oxhB1 HIS 123 HB2 -0.03 0.00 0.11 -0.04 3.26 3.31 1oxhB1 HIS 123 HB3 -0.02 0.03 0.12 -0.04 3.20 3.29 1oxhB1 HIS 123 HD2 -0.02 -0.03 0.00 -0.04 6.97 6.88 1oxhB1 HIS 123 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1oxhB1 GLU 124 H 0.08 0.48 0.04 -0.55 8.60 8.65 1oxhB1 GLU 124 HA 0.08 0.02 0.44 -0.75 4.29 4.08 1oxhB1 GLU 124 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 1oxhB1 GLU 124 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 1oxhB1 GLU 124 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 1oxhB1 GLU 124 HG3 0.07 -0.02 0.02 -0.04 2.34 2.37 1oxhB1 LYS 125 H -0.00 0.56 -0.09 -0.55 8.42 8.33 1oxhB1 LYS 125 HA -0.01 0.15 0.63 -0.75 4.32 4.33 1oxhB1 LYS 125 HB2 -0.01 0.09 -0.00 -0.04 1.87 1.91 1oxhB1 LYS 125 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1oxhB1 LYS 125 HG2 0.00 -0.11 -0.11 -0.04 1.46 1.20 1oxhB1 LYS 125 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.36 1oxhB1 LYS 125 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1oxhB1 LYS 125 HD3 -0.00 0.07 -0.10 -0.04 1.68 1.61 1oxhB1 LYS 125 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 1oxhB1 LYS 125 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1oxhB1 GLY 126 H -0.04 0.40 -0.05 -0.55 8.43 8.19 1oxhB1 GLY 126 HA2 -0.06 0.11 0.42 -0.51 4.01 3.97 1oxhB1 GLY 126 HA3 -0.04 0.06 0.53 -0.51 4.01 4.05 1oxhB1 PRO 127 HA -0.02 0.04 0.35 -0.51 4.44 4.30 1oxhB1 PRO 127 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 1oxhB1 PRO 127 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 1oxhB1 PRO 127 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1oxhB1 PRO 127 HG3 -0.03 0.06 0.10 -0.04 2.03 2.12 1oxhB1 PRO 127 HD2 -0.03 0.14 0.25 -0.04 3.68 3.99 1oxhB1 PRO 127 HD3 -0.04 0.16 0.22 -0.04 3.65 3.95 1oxhB1 LYS 128 H -0.02 0.15 -0.16 -0.55 8.42 7.84 1oxhB1 LYS 128 HA -0.01 0.06 0.41 -0.75 4.32 4.02 1oxhB1 LYS 128 HB2 -0.01 0.08 -0.04 -0.04 1.87 1.86 1oxhB1 LYS 128 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 1oxhB1 LYS 128 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1oxhB1 LYS 128 HG3 -0.02 -0.00 0.06 -0.04 1.46 1.46 1oxhB1 LYS 128 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1oxhB1 LYS 128 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1oxhB1 LYS 128 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1oxhB1 LYS 128 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1oxhB1 ARG 129 H -0.01 0.29 -0.59 -0.55 8.46 7.60 1oxhB1 ARG 129 HA -0.01 0.12 0.61 -0.75 4.34 4.31 1oxhB1 ARG 129 HB2 -0.01 0.22 -0.12 -0.04 1.90 1.94 1oxhB1 ARG 129 HB3 -0.01 -0.07 -0.14 -0.04 1.80 1.54 1oxhB1 ARG 129 HG2 -0.01 0.05 -0.04 -0.04 1.67 1.63 1oxhB1 ARG 129 HG3 -0.01 -0.07 -0.02 -0.04 1.67 1.53 1oxhB1 ARG 129 HD2 -0.01 0.10 -0.24 -0.04 3.22 3.02 1oxhB1 ARG 129 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.06 1oxhB1 VAL 130 H -0.01 0.25 -0.11 -0.55 8.24 7.81 1oxhB1 VAL 130 HA -0.01 -0.04 0.52 -0.75 4.13 3.84 1oxhB1 VAL 130 HB -0.01 0.11 0.09 -0.04 2.12 2.26 1oxhB1 VAL 130 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.83 1oxhB1 VAL 130 HG23 -0.02 0.00 0.04 -0.04 0.95 0.93 1oxhB1 LYS 131 H -0.01 0.01 0.17 -0.55 8.42 8.03 1oxhB1 LYS 131 HA -0.01 0.21 0.34 -0.75 4.32 4.11 1oxhB1 LYS 131 HB2 -0.01 -0.07 0.14 -0.04 1.87 1.89 1oxhB1 LYS 131 HB3 -0.01 -0.11 0.01 -0.04 1.79 1.63 1oxhB1 LYS 131 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 1oxhB1 LYS 131 HG3 -0.01 0.13 0.03 -0.04 1.46 1.57 1oxhB1 LYS 131 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.60 1oxhB1 LYS 131 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1oxhB1 LYS 131 HE2 -0.00 0.04 0.00 -0.04 2.99 2.99 1oxhB1 LYS 131 HE3 -0.00 0.02 0.00 -0.04 2.99 2.96 1oxhB1 PRO 132 HA -0.01 0.11 0.44 -0.51 4.44 4.47 1oxhB1 PRO 132 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 1oxhB1 PRO 132 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1oxhB1 PRO 132 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1oxhB1 PRO 132 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 1oxhB1 PRO 132 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1oxhB1 PRO 132 HD3 -0.01 0.28 0.23 -0.04 3.65 4.11 1oxhB1 MET 133 H -0.02 0.12 -0.25 -0.55 8.47 7.77 1oxhB1 MET 133 HA -0.02 0.14 0.51 -0.75 4.52 4.40 1oxhB1 MET 133 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.12 1oxhB1 MET 133 HB3 -0.03 0.05 0.12 -0.04 2.03 2.12 1oxhB1 MET 133 HG2 -0.03 -0.07 -0.05 -0.04 2.63 2.43 1oxhB1 MET 133 HG3 -0.06 0.13 0.00 -0.04 2.56 2.60 1oxhB1 MET 133 HE3 -0.11 0.00 0.03 -0.04 2.10 1.99 1oxhB1 THR 134 H -0.01 0.49 -0.46 -0.55 8.28 7.75 1oxhB1 THR 134 HA -0.00 -0.00 0.23 -0.75 4.39 3.86 1oxhB1 THR 134 HB -0.01 0.00 0.11 -0.04 4.32 4.38 1oxhB1 THR 134 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.98 1oxhB1 LEU 135 H -0.00 0.24 -0.05 -0.55 8.37 8.01 1oxhB1 LEU 135 HA 0.00 -0.04 0.49 -0.75 4.35 4.05 1oxhB1 LEU 135 HB2 0.00 0.12 0.08 -0.04 1.64 1.80 1oxhB1 LEU 135 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 1oxhB1 LEU 135 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1oxhB1 LEU 135 HD13 -0.01 0.02 0.00 -0.04 0.93 0.91 1oxhB1 LEU 135 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1oxhB1 PRO 136 HA 0.04 0.02 0.47 -0.51 4.44 4.45 1oxhB1 PRO 136 HB2 -0.01 0.13 0.01 -0.04 2.28 2.38 1oxhB1 PRO 136 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1oxhB1 PRO 136 HG2 -0.01 0.11 0.06 -0.04 2.03 2.15 1oxhB1 PRO 136 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1oxhB1 PRO 136 HD2 -0.00 0.03 -0.42 -0.04 3.68 3.25 1oxhB1 PRO 136 HD3 0.00 0.06 0.07 -0.04 3.65 3.74 1oxhB1 LYS 137 H 0.03 0.42 -0.48 -0.55 8.42 7.84 1oxhB1 LYS 137 HA 0.11 0.16 0.79 -0.75 4.32 4.63 1oxhB1 LYS 137 HB2 0.03 0.13 0.05 -0.04 1.87 2.04 1oxhB1 LYS 137 HB3 0.07 -0.28 -0.04 -0.04 1.79 1.49 1oxhB1 LYS 137 HG2 -0.00 0.25 -0.36 -0.04 1.46 1.30 1oxhB1 LYS 137 HG3 -0.01 0.30 -0.05 -0.04 1.46 1.66 1oxhB1 LYS 137 HD2 0.02 -0.22 -0.60 -0.04 1.69 0.85 1oxhB1 LYS 137 HD3 -0.04 0.18 -0.76 -0.04 1.68 1.02 1oxhB1 LYS 137 HE2 -0.01 0.03 -0.15 -0.04 2.99 2.82 1oxhB1 LYS 137 HE3 0.01 -0.06 -0.18 -0.04 2.99 2.72 1oxhB1 ALA 138 H 0.05 0.36 0.03 -0.55 8.40 8.29 1oxhB1 ALA 138 HA 0.03 -0.08 0.70 -0.75 4.34 4.24 1oxhB1 ALA 138 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1oxhB1 LEU 139 H 0.04 0.62 0.17 -0.55 8.37 8.66 1oxhB1 LEU 139 HA -0.02 0.09 0.46 -0.75 4.35 4.14 1oxhB1 LEU 139 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 1oxhB1 LEU 139 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 1oxhB1 LEU 139 HG 0.01 0.05 0.17 -0.04 1.64 1.83 1oxhB1 LEU 139 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1oxhB1 LEU 139 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1oxhB1 PRO 140 HA -0.13 -0.05 0.33 -0.51 4.44 4.09 1oxhB1 PRO 140 HB2 0.00 0.08 -0.11 -0.04 2.28 2.21 1oxhB1 PRO 140 HB3 -0.04 -0.03 -0.04 -0.04 2.02 1.86 1oxhB1 PRO 140 HG2 -0.04 0.09 -0.04 -0.04 2.03 2.01 1oxhB1 PRO 140 HG3 -0.11 0.06 -0.15 -0.04 2.03 1.79 1oxhB1 PRO 140 HD2 -0.01 0.12 0.14 -0.04 3.68 3.90 1oxhB1 PRO 140 HD3 -0.05 0.17 0.25 -0.04 3.65 3.98 1oxhB1 ASN 141 H 0.07 0.12 -0.42 -0.55 8.53 7.75 1oxhB1 ASN 141 HA 0.08 0.16 0.78 -0.75 4.76 5.02 1oxhB1 ASN 141 HB2 0.04 0.03 0.03 -0.04 2.88 2.94 1oxhB1 ASN 141 HB3 0.04 0.01 0.02 -0.04 2.79 2.82 1oxhB1 ASN 141 HD21 0.03 0.04 -0.14 -0.04 7.03 6.93 1oxhB1 ASN 141 HD22 0.03 0.01 -0.20 -0.04 7.74 7.54 1oxhB1 MET 142 H 0.16 0.51 -0.10 -0.55 8.47 8.50 1oxhB1 MET 142 HA 0.07 0.06 0.29 -0.75 4.52 4.18 1oxhB1 MET 142 HB2 0.20 0.04 0.03 -0.04 2.15 2.37 1oxhB1 MET 142 HB3 0.10 0.11 0.10 -0.04 2.03 2.30 1oxhB1 MET 142 HG2 0.09 -0.13 0.06 -0.04 2.63 2.61 1oxhB1 MET 142 HG3 0.08 0.14 0.08 -0.04 2.56 2.82 1oxhB1 MET 142 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.01 1oxhB1 ALA 143 H 0.11 0.14 -0.36 -0.55 8.40 7.75 1oxhB1 ALA 143 HA -0.20 0.05 0.33 -0.75 4.34 3.76 1oxhB1 ALA 143 HB3 -0.37 0.01 -0.08 -0.04 1.41 0.93 1oxhB1 SER 144 H 0.04 0.25 -0.30 -0.55 8.46 7.89 1oxhB1 SER 144 HA 0.00 0.01 0.29 -0.75 4.49 4.04 1oxhB1 SER 144 HB2 0.00 0.07 -0.02 -0.04 3.95 3.96 1oxhB1 SER 144 HB3 0.03 -0.05 0.10 -0.04 3.93 3.97 1oxhB1 GLY 145 H 0.02 0.27 -0.26 -0.55 8.43 7.92 1oxhB1 GLY 145 HA2 0.01 0.10 0.43 -0.51 4.01 4.04 1oxhB1 GLY 145 HA3 0.02 0.04 0.25 -0.51 4.01 3.81 1oxhB1 ASN 146 H 0.01 0.54 -0.14 -0.55 8.53 8.39 1oxhB1 ASN 146 HA 0.07 0.05 0.43 -0.75 4.76 4.55 1oxhB1 ASN 146 HB2 -0.08 0.04 0.14 -0.04 2.88 2.93 1oxhB1 ASN 146 HB3 -0.09 -0.05 -0.02 -0.04 2.79 2.59 1oxhB1 ASN 146 HD21 0.20 0.08 -0.08 -0.04 7.03 7.19 1oxhB1 ASN 146 HD22 -0.05 -0.17 -0.14 -0.04 7.74 7.34 1oxhB1 VAL 147 H -0.01 0.54 -0.11 -0.55 8.24 8.11 1oxhB1 VAL 147 HA 0.08 -0.01 0.32 -0.75 4.13 3.78 1oxhB1 VAL 147 HB 0.03 0.13 0.02 -0.04 2.12 2.26 1oxhB1 VAL 147 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.88 1oxhB1 VAL 147 HG23 0.03 0.01 -0.15 -0.04 0.95 0.81 1oxhB1 ALA 148 H 0.01 0.38 -0.34 -0.55 8.40 7.91 1oxhB1 ALA 148 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 1oxhB1 ALA 148 HB3 -0.04 0.09 0.10 -0.04 1.41 1.51 1oxhB1 MET 149 H 0.00 0.46 -0.21 -0.55 8.47 8.18 1oxhB1 MET 149 HA -0.00 0.03 0.39 -0.75 4.52 4.19 1oxhB1 MET 149 HB2 0.02 0.10 0.20 -0.04 2.15 2.43 1oxhB1 MET 149 HB3 0.01 -0.04 -0.05 -0.04 2.03 1.91 1oxhB1 MET 149 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 1oxhB1 MET 149 HG3 0.02 0.10 0.03 -0.04 2.56 2.67 1oxhB1 MET 149 HE3 0.12 -0.00 -0.02 -0.04 2.10 2.16 1oxhB1 ARG 150 H -0.08 0.51 -0.13 -0.55 8.46 8.22 1oxhB1 ARG 150 HA -0.22 -0.01 0.36 -0.75 4.34 3.72 1oxhB1 ARG 150 HB2 -0.24 0.00 0.07 -0.04 1.90 1.69 1oxhB1 ARG 150 HB3 -0.73 0.08 0.06 -0.04 1.80 1.16 1oxhB1 ARG 150 HG2 -1.11 0.02 -0.10 -0.04 1.67 0.43 1oxhB1 ARG 150 HG3 -0.36 -0.02 0.03 -0.04 1.67 1.28 1oxhB1 ARG 150 HD2 -0.20 -0.07 -0.06 -0.04 3.22 2.86 1oxhB1 ARG 150 HD3 -0.41 -0.01 -0.05 -0.04 3.22 2.70 1oxhB1 PHE 151 H 0.01 0.34 -0.39 -0.55 8.34 7.74 1oxhB1 PHE 151 HA 0.07 0.18 0.74 -0.75 4.62 4.85 1oxhB1 PHE 151 HB2 0.07 0.05 -0.03 -0.04 3.15 3.20 1oxhB1 PHE 151 HB3 0.32 -0.04 0.05 -0.04 3.06 3.35 1oxhB1 PHE 151 HD2 0.02 0.16 -0.04 -0.04 7.28 7.37 1oxhB1 PHE 151 HE2 -0.06 -0.04 -0.09 -0.04 7.38 7.15 1oxhB1 PHE 151 HZ -0.14 -0.07 -0.21 -0.04 7.32 6.86 1oxhB1 GLY 152 H 0.04 0.33 -0.27 -0.55 8.43 7.98 1oxhB1 GLY 152 HA2 0.05 0.01 0.25 -0.51 4.01 3.81 1oxhB1 GLY 152 HA3 0.10 -0.01 0.38 -0.51 4.01 3.97 1oxhB1 ALA 153 H -0.04 0.31 -0.14 -0.55 8.40 7.99 1oxhB1 ALA 153 HA -0.16 0.07 0.64 -0.75 4.34 4.14 1oxhB1 ALA 153 HB3 -0.73 -0.01 -0.07 -0.04 1.41 0.56 1oxhB1 ASN 154 H 0.03 0.43 0.31 -0.55 8.53 8.76 1oxhB1 ASN 154 HA -0.01 0.13 0.78 -0.75 4.76 4.90 1oxhB1 ASN 154 HB2 0.04 -0.02 -0.16 -0.04 2.88 2.71 1oxhB1 ASN 154 HB3 0.02 -0.07 0.12 -0.04 2.79 2.82 1oxhB1 ASN 154 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 1oxhB1 ASN 154 HD22 0.06 -0.09 -0.06 -0.04 7.74 7.60 1oxhB1 GLY 155 H -0.03 0.43 -0.01 -0.55 8.43 8.27 1oxhB1 GLY 155 HA2 0.02 0.16 0.64 -0.51 4.01 4.32 1oxhB1 GLY 155 HA3 0.02 -0.09 0.12 -0.51 4.01 3.55 1oxhB1 VAL 156 H 0.01 0.08 -0.02 -0.55 8.24 7.75 1oxhB1 VAL 156 HA -0.02 0.05 0.25 -0.75 4.13 3.67 1oxhB1 VAL 156 HB -0.01 -0.08 -0.00 -0.04 2.12 1.99 1oxhB1 VAL 156 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 1oxhB1 VAL 156 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 1oxhB1 CYS 157 H -0.02 0.20 0.15 -0.55 8.50 8.28 1oxhB1 CYS 157 HA -0.03 0.38 0.88 -0.75 4.58 5.05 1oxhB1 CYS 157 HB2 -0.05 0.16 -0.13 -0.04 2.97 2.91 1oxhB1 CYS 157 HB3 -0.02 -0.02 0.09 -0.04 2.97 2.98 1oxhB1 LYS 158 H -0.01 0.47 0.31 -0.55 8.42 8.63 1oxhB1 LYS 158 HA 0.00 0.10 0.46 -0.75 4.32 4.13 1oxhB1 LYS 158 HB2 -0.00 -0.02 0.17 -0.04 1.87 1.97 1oxhB1 LYS 158 HB3 -0.01 0.10 -0.23 -0.04 1.79 1.62 1oxhB1 LYS 158 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.21 1oxhB1 LYS 158 HG3 0.00 -0.04 -0.39 -0.04 1.46 1.00 1oxhB1 LYS 158 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 1oxhB1 LYS 158 HD3 -0.02 0.02 -0.17 -0.04 1.68 1.47 1oxhB1 LYS 158 HE2 -0.01 -0.00 -0.19 -0.04 2.99 2.75 1oxhB1 LYS 158 HE3 0.00 -0.05 -0.18 -0.04 2.99 2.72 1oxhB1 SER 159 H 0.01 0.22 0.21 -0.55 8.46 8.36 1oxhB1 SER 159 HA 0.03 0.15 0.80 -0.75 4.49 4.71 1oxhB1 SER 159 HB2 0.05 -0.01 0.14 -0.04 3.95 4.08 1oxhB1 SER 159 HB3 0.04 -0.08 0.05 -0.04 3.93 3.89 1oxhB1 ILE 160 H 0.03 0.17 0.10 -0.55 8.25 8.00 1oxhB1 ILE 160 HA 0.01 0.22 0.82 -0.75 4.18 4.47 1oxhB1 ILE 160 HB 0.01 -0.03 -0.05 -0.04 1.89 1.79 1oxhB1 ILE 160 HG12 0.01 0.08 -0.13 -0.04 1.49 1.41 1oxhB1 ILE 160 HG13 0.01 -0.05 -0.64 -0.04 1.21 0.48 1oxhB1 ILE 160 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 1oxhB1 ILE 160 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1oxhB1 ASN 161 H -0.02 0.32 0.05 -0.55 8.53 8.34 1oxhB1 ASN 161 HA -0.01 0.04 0.91 -0.75 4.76 4.95 1oxhB1 ASN 161 HB2 0.00 0.07 -0.09 -0.04 2.88 2.82 1oxhB1 ASN 161 HB3 -0.01 0.05 0.18 -0.04 2.79 2.97 1oxhB1 ASN 161 HD21 0.01 0.29 0.17 -0.04 7.03 7.46 1oxhB1 ASN 161 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1oxhB1 THR 162 H -0.05 0.09 -0.07 -0.55 8.28 7.70 1oxhB1 THR 162 HA -0.57 0.29 0.50 -0.75 4.39 3.86 1oxhB1 THR 162 HB -0.32 -0.01 0.04 -0.04 4.32 3.99 1oxhB1 THR 162 HG23 -0.17 0.04 -0.21 -0.04 1.22 0.84 1oxhB1 ALA 163 H -0.01 0.22 -0.07 -0.55 8.40 8.00 1oxhB1 ALA 163 HA 0.09 0.06 0.38 -0.75 4.34 4.12 1oxhB1 ALA 163 HB3 0.23 0.08 0.10 -0.04 1.41 1.78 1oxhB1 CYS 164 H 0.22 0.16 0.25 -0.55 8.50 8.58 1oxhB1 CYS 164 HA 0.17 0.02 0.10 -0.75 4.58 4.12 1oxhB1 CYS 164 HB2 0.21 0.02 -0.14 -0.04 2.97 3.02 1oxhB1 CYS 164 HB3 0.51 0.05 0.06 -0.04 2.97 3.55 1oxhB1 SER 165 H 0.09 0.54 -0.40 -0.55 8.46 8.14 1oxhB1 SER 165 HA 0.03 0.17 0.80 -0.75 4.49 4.73 1oxhB1 SER 165 HB2 0.07 0.13 -0.12 -0.04 3.95 4.00 1oxhB1 SER 165 HB3 0.07 -0.00 -0.08 -0.04 3.93 3.87 1oxhB1 SER 166 H 0.05 0.46 -0.43 -0.55 8.46 7.99 1oxhB1 SER 166 HA 0.01 0.01 0.16 -0.75 4.49 3.92 1oxhB1 SER 166 HB2 0.04 0.00 0.11 -0.04 3.95 4.07 1oxhB1 SER 166 HB3 0.03 0.19 0.05 -0.04 3.93 4.16 1oxhB1 SER 167 H 0.05 0.10 -0.29 -0.55 8.46 7.77 1oxhB1 SER 167 HA 0.03 0.18 0.35 -0.75 4.49 4.30 1oxhB1 SER 167 HB2 0.05 -0.26 -0.11 -0.04 3.95 3.59 1oxhB1 SER 167 HB3 0.04 0.09 -0.27 -0.04 3.93 3.74 1oxhB1 ASN 168 H 0.04 0.08 -0.28 -0.55 8.53 7.82 1oxhB1 ASN 168 HA 0.01 0.14 0.46 -0.75 4.76 4.61 1oxhB1 ASN 168 HB2 0.04 -0.05 0.07 -0.04 2.88 2.90 1oxhB1 ASN 168 HB3 0.07 0.04 -0.16 -0.04 2.79 2.69 1oxhB1 ASN 168 HD21 0.02 0.21 -0.20 -0.04 7.03 7.02 1oxhB1 ASN 168 HD22 0.01 0.15 -0.26 -0.04 7.74 7.60 1oxhB1 ASP 169 H 0.05 0.53 -0.17 -0.55 8.40 8.26 1oxhB1 ASP 169 HA 0.06 0.08 0.28 -0.75 4.63 4.29 1oxhB1 ASP 169 HB2 0.05 -0.00 -0.07 -0.04 2.71 2.64 1oxhB1 ASP 169 HB3 0.11 0.03 -0.11 -0.04 2.70 2.69 1oxhB1 ALA 170 H -0.00 0.36 -0.33 -0.55 8.40 7.88 1oxhB1 ALA 170 HA -0.01 0.04 0.30 -0.75 4.34 3.91 1oxhB1 ALA 170 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 1oxhB1 ILE 171 H -0.05 0.48 -0.26 -0.55 8.25 7.87 1oxhB1 ILE 171 HA -0.02 0.05 0.44 -0.75 4.18 3.90 1oxhB1 ILE 171 HB -0.06 0.09 0.08 -0.04 1.89 1.96 1oxhB1 ILE 171 HG12 0.03 0.05 -0.11 -0.04 1.49 1.41 1oxhB1 ILE 171 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 1oxhB1 ILE 171 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1oxhB1 ILE 171 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1oxhB1 GLY 172 H -0.38 0.59 -0.20 -0.55 8.43 7.89 1oxhB1 GLY 172 HA2 -0.46 0.05 0.31 -0.51 4.01 3.40 1oxhB1 GLY 172 HA3 -2.06 0.03 0.23 -0.51 4.01 1.70 1oxhB1 ASP 173 H -0.19 0.43 -0.44 -0.55 8.40 7.65 1oxhB1 ASP 173 HA 0.06 0.04 0.21 -0.75 4.63 4.18 1oxhB1 ASP 173 HB2 -0.01 0.20 0.08 -0.04 2.71 2.93 1oxhB1 ASP 173 HB3 -0.00 0.05 -0.12 -0.04 2.70 2.58 1oxhB1 ALA 174 H -0.01 0.45 -0.21 -0.55 8.40 8.09 1oxhB1 ALA 174 HA 0.04 0.05 0.43 -0.75 4.34 4.10 1oxhB1 ALA 174 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 1oxhB1 PHE 175 H 0.13 0.59 -0.25 -0.55 8.34 8.25 1oxhB1 PHE 175 HA -0.00 -0.01 0.36 -0.75 4.62 4.21 1oxhB1 PHE 175 HB2 -0.06 -0.04 0.01 -0.04 3.15 3.02 1oxhB1 PHE 175 HB3 -0.10 0.17 0.15 -0.04 3.06 3.24 1oxhB1 PHE 175 HD2 0.03 -0.02 -0.05 -0.04 7.28 7.20 1oxhB1 PHE 175 HE2 0.07 0.05 -0.09 -0.04 7.38 7.36 1oxhB1 PHE 175 HZ 0.03 0.21 -0.27 -0.04 7.32 7.24 1oxhB1 ARG 176 H 0.05 0.56 -0.18 -0.55 8.46 8.33 1oxhB1 ARG 176 HA -0.21 0.04 0.23 -0.75 4.34 3.64 1oxhB1 ARG 176 HB2 0.11 0.06 0.04 -0.04 1.90 2.07 1oxhB1 ARG 176 HB3 0.17 -0.03 -0.01 -0.04 1.80 1.89 1oxhB1 ARG 176 HG2 0.23 0.06 0.02 -0.04 1.67 1.94 1oxhB1 ARG 176 HG3 0.31 -0.07 -0.06 -0.04 1.67 1.81 1oxhB1 ARG 176 HD2 0.22 -0.02 -0.01 -0.04 3.22 3.37 1oxhB1 ARG 176 HD3 0.26 0.02 -0.01 -0.04 3.22 3.44 1oxhB1 SER 177 H 0.06 0.30 -0.55 -0.55 8.46 7.73 1oxhB1 SER 177 HA 0.27 0.03 0.38 -0.75 4.49 4.42 1oxhB1 SER 177 HB2 0.05 0.11 0.08 -0.04 3.95 4.15 1oxhB1 SER 177 HB3 0.07 0.05 0.07 -0.04 3.93 4.07 1oxhB1 ILE 178 H 0.03 0.54 -0.20 -0.55 8.25 8.07 1oxhB1 ILE 178 HA 0.03 0.17 0.49 -0.75 4.18 4.11 1oxhB1 ILE 178 HB 0.01 0.08 0.01 -0.04 1.89 1.95 1oxhB1 ILE 178 HG12 0.00 0.05 -0.48 -0.04 1.49 1.02 1oxhB1 ILE 178 HG13 0.04 -0.04 -0.23 -0.04 1.21 0.94 1oxhB1 ILE 178 HG23 -0.03 0.00 -0.25 -0.04 0.93 0.61 1oxhB1 ILE 178 HD13 0.01 -0.04 -0.42 -0.04 0.88 0.38 1oxhB1 LYS 179 H -0.16 0.66 0.01 -0.55 8.42 8.38 1oxhB1 LYS 179 HA -0.21 0.13 0.51 -0.75 4.32 3.99 1oxhB1 LYS 179 HB2 -0.56 -0.01 0.08 -0.04 1.87 1.33 1oxhB1 LYS 179 HB3 -0.48 -0.02 0.11 -0.04 1.79 1.36 1oxhB1 LYS 179 HG2 -1.10 -0.04 -0.12 -0.04 1.46 0.16 1oxhB1 LYS 179 HG3 -0.41 0.13 0.11 -0.04 1.46 1.26 1oxhB1 LYS 179 HD2 -0.41 0.02 -0.01 -0.04 1.69 1.24 1oxhB1 LYS 179 HD3 -0.55 -0.07 -0.04 -0.04 1.68 0.98 1oxhB1 LYS 179 HE2 -0.41 -0.05 -0.01 -0.04 2.99 2.47 1oxhB1 LYS 179 HE3 -0.20 0.01 0.01 -0.04 2.99 2.76 1oxhB1 PHE 180 H 0.13 0.43 -0.35 -0.55 8.34 7.99 1oxhB1 PHE 180 HA -0.10 0.16 0.58 -0.75 4.62 4.51 1oxhB1 PHE 180 HB2 0.16 0.10 0.11 -0.04 3.15 3.47 1oxhB1 PHE 180 HB3 -0.03 -0.05 0.19 -0.04 3.06 3.13 1oxhB1 PHE 180 HD2 -0.03 0.18 0.08 -0.04 7.28 7.47 1oxhB1 PHE 180 HE2 -0.03 -0.04 -0.01 -0.04 7.38 7.26 1oxhB1 PHE 180 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1oxhB1 GLY 181 H -0.07 0.43 -0.57 -0.55 8.43 7.67 1oxhB1 GLY 181 HA2 -0.09 0.03 0.29 -0.51 4.01 3.73 1oxhB1 GLY 181 HA3 -0.18 0.05 0.33 -0.51 4.01 3.70 1oxhB1 PHE 182 H 0.08 0.52 0.02 -0.55 8.34 8.40 1oxhB1 PHE 182 HA 0.03 0.12 0.68 -0.75 4.62 4.69 1oxhB1 PHE 182 HB2 0.03 0.03 0.08 -0.04 3.15 3.24 1oxhB1 PHE 182 HB3 0.02 -0.09 0.03 -0.04 3.06 2.98 1oxhB1 PHE 182 HD2 0.04 0.02 0.02 -0.04 7.28 7.32 1oxhB1 PHE 182 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.29 1oxhB1 PHE 182 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.20 1oxhB1 GLN 183 H 0.11 0.30 -0.04 -0.55 8.47 8.30 1oxhB1 GLN 183 HA 0.08 0.14 0.74 -0.75 4.36 4.56 1oxhB1 GLN 183 HB2 0.07 -0.06 -0.25 -0.04 2.15 1.87 1oxhB1 GLN 183 HB3 0.06 0.09 -0.06 -0.04 2.02 2.06 1oxhB1 GLN 183 HG2 0.12 -0.01 -0.51 -0.04 2.40 1.96 1oxhB1 GLN 183 HG3 0.06 -0.07 -0.18 -0.04 2.39 2.15 1oxhB1 GLN 183 HE21 0.07 0.17 0.13 -0.04 6.97 7.30 1oxhB1 GLN 183 HE22 0.11 0.52 0.13 -0.04 7.69 8.41 1oxhB1 ASP 184 H 0.02 0.48 0.32 -0.55 8.40 8.68 1oxhB1 ASP 184 HA -0.06 0.12 0.95 -0.75 4.63 4.88 1oxhB1 ASP 184 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 1oxhB1 ASP 184 HB3 -0.09 -0.08 0.12 -0.04 2.70 2.61 1oxhB1 VAL 185 H -0.01 0.49 0.34 -0.55 8.24 8.51 1oxhB1 VAL 185 HA -0.16 0.33 1.08 -0.75 4.13 4.62 1oxhB1 VAL 185 HB -0.06 -0.06 0.10 -0.04 2.12 2.06 1oxhB1 VAL 185 HG13 -0.17 0.00 -0.14 -0.04 0.97 0.62 1oxhB1 VAL 185 HG23 -0.55 -0.01 -0.20 -0.04 0.95 0.15 1oxhB1 MET 186 H 0.01 0.73 0.31 -0.55 8.47 8.97 1oxhB1 MET 186 HA 0.12 0.30 0.97 -0.75 4.52 5.15 1oxhB1 MET 186 HB2 0.04 -0.06 -0.04 -0.04 2.15 2.04 1oxhB1 MET 186 HB3 0.03 -0.01 -0.20 -0.04 2.03 1.82 1oxhB1 MET 186 HG2 0.04 -0.04 -0.61 -0.04 2.63 1.98 1oxhB1 MET 186 HG3 0.04 0.00 -0.20 -0.04 2.56 2.36 1oxhB1 MET 186 HE3 0.01 -0.01 -0.23 -0.04 2.10 1.83 1oxhB1 LEU 187 H 0.08 0.55 0.31 -0.55 8.37 8.76 1oxhB1 LEU 187 HA 0.01 0.28 0.95 -0.75 4.35 4.84 1oxhB1 LEU 187 HB2 -0.02 0.09 0.20 -0.04 1.64 1.86 1oxhB1 LEU 187 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.44 1oxhB1 LEU 187 HG -0.00 0.02 -0.05 -0.04 1.64 1.56 1oxhB1 LEU 187 HD13 -0.37 0.00 -0.10 -0.04 0.93 0.42 1oxhB1 LEU 187 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.64 1oxhB1 VAL 188 H 0.02 0.68 0.35 -0.55 8.24 8.74 1oxhB1 VAL 188 HA 0.01 0.30 1.19 -0.75 4.13 4.88 1oxhB1 VAL 188 HB 0.02 0.00 -0.32 -0.04 2.12 1.78 1oxhB1 VAL 188 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1oxhB1 VAL 188 HG23 0.01 0.03 -0.30 -0.04 0.95 0.64 1oxhB1 GLY 189 H 0.02 0.57 0.43 -0.55 8.43 8.90 1oxhB1 GLY 189 HA2 0.03 -0.00 0.42 -0.51 4.01 3.95 1oxhB1 GLY 189 HA3 0.03 0.32 0.69 -0.51 4.01 4.54 1oxhB1 GLY 190 H 0.04 0.39 0.44 -0.55 8.43 8.76 1oxhB1 GLY 190 HA2 0.06 0.20 0.88 -0.51 4.01 4.64 1oxhB1 GLY 190 HA3 0.06 0.02 0.46 -0.51 4.01 4.04 1oxhB1 THR 191 H 0.11 0.64 0.31 -0.55 8.28 8.80 1oxhB1 THR 191 HA 0.14 0.33 0.90 -0.75 4.39 5.00 1oxhB1 THR 191 HB 0.11 0.05 -0.11 -0.04 4.32 4.33 1oxhB1 THR 191 HG23 0.13 -0.00 -0.06 -0.04 1.22 1.24 1oxhB1 GLU 192 H 0.19 0.74 0.41 -0.55 8.60 9.40 1oxhB1 GLU 192 HA 0.15 0.05 0.77 -0.75 4.29 4.51 1oxhB1 GLU 192 HB2 0.09 -0.08 -0.11 -0.04 2.09 1.95 1oxhB1 GLU 192 HB3 0.10 0.09 0.06 -0.04 1.99 2.20 1oxhB1 GLU 192 HG2 0.05 0.06 0.00 -0.04 2.34 2.41 1oxhB1 GLU 192 HG3 0.08 -0.07 0.11 -0.04 2.34 2.42 1oxhB1 ALA 193 H 0.10 0.18 0.03 -0.55 8.40 8.17 1oxhB1 ALA 193 HA 0.19 0.16 0.71 -0.75 4.34 4.64 1oxhB1 ALA 193 HB3 -0.04 0.04 -0.02 -0.04 1.41 1.34 1oxhB1 SER 194 H 0.10 0.30 0.04 -0.55 8.46 8.35 1oxhB1 SER 194 HA 0.07 0.17 0.89 -0.75 4.49 4.87 1oxhB1 SER 194 HB2 0.12 0.02 0.20 -0.04 3.95 4.25 1oxhB1 SER 194 HB3 0.08 -0.05 0.01 -0.04 3.93 3.93 1oxhB1 ILE 195 H 0.11 0.10 -0.18 -0.55 8.25 7.73 1oxhB1 ILE 195 HA 0.14 0.18 0.72 -0.75 4.18 4.46 1oxhB1 ILE 195 HB 0.12 -0.03 0.12 -0.04 1.89 2.07 1oxhB1 ILE 195 HG12 0.08 0.08 -0.18 -0.04 1.49 1.43 1oxhB1 ILE 195 HG13 0.10 -0.15 -0.13 -0.04 1.21 0.99 1oxhB1 ILE 195 HG23 0.13 0.02 -0.09 -0.04 0.93 0.95 1oxhB1 ILE 195 HD13 0.06 0.01 -0.24 -0.04 0.88 0.68 1oxhB1 THR 196 H 0.05 0.42 -0.15 -0.55 8.28 8.06 1oxhB1 THR 196 HA -0.12 0.31 0.73 -0.75 4.39 4.55 1oxhB1 THR 196 HB -0.07 0.11 0.09 -0.04 4.32 4.40 1oxhB1 THR 196 HG23 0.03 -0.02 -0.26 -0.04 1.22 0.93 1oxhB1 PRO 197 HA -0.78 0.13 0.41 -0.51 4.44 3.69 1oxhB1 PRO 197 HB2 -0.07 -0.01 0.09 -0.04 2.28 2.25 1oxhB1 PRO 197 HB3 -0.01 0.13 0.06 -0.04 2.02 2.16 1oxhB1 PRO 197 HG2 -0.18 0.11 0.08 -0.04 2.03 2.00 1oxhB1 PRO 197 HG3 -0.85 0.08 0.03 -0.04 2.03 1.25 1oxhB1 PRO 197 HD2 -0.22 0.08 0.19 -0.04 3.68 3.69 1oxhB1 PRO 197 HD3 -0.53 0.21 0.14 -0.04 3.65 3.43 1oxhB1 PHE 198 H 0.06 0.13 -0.10 -0.55 8.34 7.87 1oxhB1 PHE 198 HA -0.02 0.16 0.37 -0.75 4.62 4.38 1oxhB1 PHE 198 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 1oxhB1 PHE 198 HB3 -0.06 -0.07 0.08 -0.04 3.06 2.97 1oxhB1 PHE 198 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.11 1oxhB1 PHE 198 HE2 -0.07 0.03 -0.03 -0.04 7.38 7.27 1oxhB1 PHE 198 HZ -0.07 0.04 -0.02 -0.04 7.32 7.22 1oxhB1 ALA 199 H 0.04 0.04 -0.21 -0.55 8.40 7.72 1oxhB1 ALA 199 HA -0.30 0.08 0.38 -0.75 4.34 3.74 1oxhB1 ALA 199 HB3 0.11 0.04 0.17 -0.04 1.41 1.68 1oxhB1 ILE 200 H -0.00 0.53 -0.12 -0.55 8.25 8.10 1oxhB1 ILE 200 HA 0.14 0.02 0.51 -0.75 4.18 4.09 1oxhB1 ILE 200 HB 0.08 0.10 0.12 -0.04 1.89 2.15 1oxhB1 ILE 200 HG12 0.12 -0.07 0.11 -0.04 1.49 1.62 1oxhB1 ILE 200 HG13 0.30 0.00 -0.09 -0.04 1.21 1.39 1oxhB1 ILE 200 HG23 0.18 0.01 -0.16 -0.04 0.93 0.92 1oxhB1 ILE 200 HD13 0.06 0.00 0.02 -0.04 0.88 0.92 1oxhB1 ALA 201 H 0.12 0.60 -0.04 -0.55 8.40 8.54 1oxhB1 ALA 201 HA 0.08 0.02 0.47 -0.75 4.34 4.15 1oxhB1 ALA 201 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1oxhB1 GLY 202 H -0.29 0.32 -0.47 -0.55 8.43 7.44 1oxhB1 GLY 202 HA2 -0.32 0.06 0.42 -0.51 4.01 3.67 1oxhB1 GLY 202 HA3 -0.53 0.04 0.33 -0.51 4.01 3.34 1oxhB1 PHE 203 H -0.05 0.50 0.02 -0.55 8.34 8.25 1oxhB1 PHE 203 HA -0.12 0.05 0.52 -0.75 4.62 4.31 1oxhB1 PHE 203 HB2 -0.13 0.13 0.16 -0.04 3.15 3.27 1oxhB1 PHE 203 HB3 -0.20 -0.09 0.02 -0.04 3.06 2.76 1oxhB1 PHE 203 HD2 -0.06 0.11 0.06 -0.04 7.28 7.35 1oxhB1 PHE 203 HE2 -0.13 -0.06 0.02 -0.04 7.38 7.17 1oxhB1 PHE 203 HZ -0.04 -0.10 0.01 -0.04 7.32 7.14 1oxhB1 GLN 204 H 0.03 0.52 -0.18 -0.55 8.47 8.29 1oxhB1 GLN 204 HA -0.01 0.01 0.54 -0.75 4.36 4.14 1oxhB1 GLN 204 HB2 0.06 0.03 0.13 -0.04 2.15 2.33 1oxhB1 GLN 204 HB3 0.00 0.11 0.18 -0.04 2.02 2.27 1oxhB1 GLN 204 HG2 -0.02 0.07 -0.17 -0.04 2.40 2.23 1oxhB1 GLN 204 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 1oxhB1 GLN 204 HE21 -0.20 -0.01 0.08 -0.04 6.97 6.80 1oxhB1 GLN 204 HE22 -0.11 0.09 0.03 -0.04 7.69 7.65 1oxhB1 ALA 205 H -0.06 0.54 -0.08 -0.55 8.40 8.26 1oxhB1 ALA 205 HA -0.04 0.07 0.52 -0.75 4.34 4.13 1oxhB1 ALA 205 HB3 -0.08 0.03 0.13 -0.04 1.41 1.45 1oxhB1 LEU 206 H -0.05 0.22 -0.30 -0.55 8.37 7.69 1oxhB1 LEU 206 HA -0.01 0.06 0.61 -0.75 4.35 4.26 1oxhB1 LEU 206 HB2 -0.07 0.06 0.21 -0.04 1.64 1.80 1oxhB1 LEU 206 HB3 0.05 -0.09 -0.07 -0.04 1.64 1.49 1oxhB1 LEU 206 HG -0.09 0.01 0.06 -0.04 1.64 1.58 1oxhB1 LEU 206 HD13 -0.18 -0.04 0.03 -0.04 0.93 0.70 1oxhB1 LEU 206 HD23 0.07 0.00 0.09 -0.04 0.89 1.01 1oxhB1 THR 207 H 0.01 0.19 -0.38 -0.55 8.28 7.55 1oxhB1 THR 207 HA 0.01 0.14 0.36 -0.75 4.39 4.15 1oxhB1 THR 207 HB 0.06 0.17 0.43 -0.04 4.32 4.94 1oxhB1 THR 207 HG23 0.03 -0.02 0.16 -0.04 1.22 1.34 1oxhB1 ALA 208 H 0.06 0.41 0.10 -0.55 8.40 8.43 1oxhB1 ALA 208 HA 0.15 0.13 0.62 -0.75 4.34 4.49 1oxhB1 ALA 208 HB3 0.30 -0.03 0.07 -0.04 1.41 1.71 1oxhB1 LEU 209 H -0.10 0.12 -0.15 -0.55 8.37 7.70 1oxhB1 LEU 209 HA -0.49 0.18 0.83 -0.75 4.35 4.11 1oxhB1 LEU 209 HB2 -0.13 -0.01 -0.01 -0.04 1.64 1.45 1oxhB1 LEU 209 HB3 -0.22 0.15 0.04 -0.04 1.64 1.56 1oxhB1 LEU 209 HG -0.21 -0.12 -0.25 -0.04 1.64 1.02 1oxhB1 LEU 209 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 1oxhB1 LEU 209 HD23 -1.11 -0.02 -0.11 -0.04 0.89 -0.39 1oxhB1 SER 210 H -0.14 0.41 -0.03 -0.55 8.46 8.15 1oxhB1 SER 210 HA -0.03 0.33 0.50 -0.75 4.49 4.53 1oxhB1 SER 210 HB2 -0.02 0.20 -0.12 -0.04 3.95 3.98 1oxhB1 SER 210 HB3 -0.04 -0.06 -0.09 -0.04 3.93 3.70 1oxhB1 THR 211 H -0.02 0.20 0.16 -0.55 8.28 8.08 1oxhB1 THR 211 HA -0.02 0.14 0.80 -0.75 4.39 4.56 1oxhB1 THR 211 HB 0.02 0.10 0.18 -0.04 4.32 4.58 1oxhB1 THR 211 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1oxhB1 THR 212 H -0.01 0.03 -0.12 -0.55 8.28 7.63 1oxhB1 THR 212 HA 0.01 0.01 0.44 -0.75 4.39 4.10 1oxhB1 THR 212 HB -0.01 -0.03 -0.07 -0.04 4.32 4.17 1oxhB1 THR 212 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.95 1oxhB1 GLU 213 H 0.02 0.11 0.15 -0.55 8.60 8.33 1oxhB1 GLU 213 HA 0.04 0.11 0.43 -0.75 4.29 4.12 1oxhB1 GLU 213 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 1oxhB1 GLU 213 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.87 1oxhB1 GLU 213 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1oxhB1 GLU 213 HG3 0.05 0.10 0.05 -0.04 2.34 2.49 1oxhB1 ASP 214 H -0.00 0.06 -0.13 -0.55 8.40 7.78 1oxhB1 ASP 214 HA -0.01 0.15 0.33 -0.75 4.63 4.34 1oxhB1 ASP 214 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 1oxhB1 ASP 214 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 1oxhB1 PRO 215 HA -0.03 0.06 0.25 -0.51 4.44 4.22 1oxhB1 PRO 215 HB2 -0.03 0.19 -0.20 -0.04 2.28 2.19 1oxhB1 PRO 215 HB3 -0.03 -0.04 -0.06 -0.04 2.02 1.86 1oxhB1 PRO 215 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1oxhB1 PRO 215 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1oxhB1 PRO 215 HD2 -0.02 0.02 0.24 -0.04 3.68 3.89 1oxhB1 PRO 215 HD3 -0.01 0.31 0.23 -0.04 3.65 4.14 1oxhB1 THR 216 H -0.03 0.03 -0.66 -0.55 8.28 7.07 1oxhB1 THR 216 HA -0.06 0.14 0.31 -0.75 4.39 4.04 1oxhB1 THR 216 HB -0.03 -0.07 0.03 -0.04 4.32 4.21 1oxhB1 THR 216 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 1oxhB1 ARG 217 H -0.03 0.38 -0.52 -0.55 8.46 7.73 1oxhB1 ARG 217 HA -0.04 0.23 0.65 -0.75 4.34 4.43 1oxhB1 ARG 217 HB2 -0.03 -0.11 -0.15 -0.04 1.90 1.58 1oxhB1 ARG 217 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 1oxhB1 ARG 217 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.55 1oxhB1 ARG 217 HG3 -0.03 -0.00 0.05 -0.04 1.67 1.64 1oxhB1 ARG 217 HD2 -0.04 0.05 -0.17 -0.04 3.22 3.03 1oxhB1 ARG 217 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1oxhB1 ALA 218 H -0.03 0.21 -0.28 -0.55 8.40 7.75 1oxhB1 ALA 218 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1oxhB1 ALA 218 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.25 1oxhB1 SER 219 H -0.03 0.21 -0.14 -0.55 8.46 7.96 1oxhB1 SER 219 HA 0.00 0.14 0.85 -0.75 4.49 4.73 1oxhB1 SER 219 HB2 0.01 -0.08 0.02 -0.04 3.95 3.85 1oxhB1 SER 219 HB3 -0.02 0.11 0.21 -0.04 3.93 4.18 1oxhB1 ILE 220 H -0.02 0.18 -0.16 -0.55 8.25 7.71 1oxhB1 ILE 220 HA -0.03 0.35 0.80 -0.75 4.18 4.56 1oxhB1 ILE 220 HB -0.04 -0.12 -0.05 -0.04 1.89 1.64 1oxhB1 ILE 220 HG12 -0.02 0.11 -0.29 -0.04 1.49 1.26 1oxhB1 ILE 220 HG13 -0.02 -0.16 -0.04 -0.04 1.21 0.95 1oxhB1 ILE 220 HG23 -0.04 -0.02 -0.50 -0.04 0.93 0.33 1oxhB1 ILE 220 HD13 -0.03 0.04 -0.20 -0.04 0.88 0.65 1oxhB1 PRO 221 HA -0.11 -0.20 0.29 -0.51 4.44 3.91 1oxhB1 PRO 221 HB2 0.22 0.07 0.02 -0.04 2.28 2.55 1oxhB1 PRO 221 HB3 -0.12 -0.16 -0.05 -0.04 2.02 1.65 1oxhB1 PRO 221 HG2 0.04 0.01 -0.03 -0.04 2.03 2.01 1oxhB1 PRO 221 HG3 -0.04 0.06 -0.23 -0.04 2.03 1.78 1oxhB1 PRO 221 HD2 0.03 0.26 0.07 -0.04 3.68 3.99 1oxhB1 PRO 221 HD3 -0.01 0.16 -0.64 -0.04 3.65 3.12 1oxhB1 PHE 222 H -0.23 -0.01 0.11 -0.55 8.34 7.65 1oxhB1 PHE 222 HA 0.01 -0.07 0.31 -0.75 4.62 4.12 1oxhB1 PHE 222 HB2 -0.01 0.32 0.03 -0.04 3.15 3.44 1oxhB1 PHE 222 HB3 -0.01 0.01 0.06 -0.04 3.06 3.08 1oxhB1 PHE 222 HD2 0.03 0.11 -0.25 -0.04 7.28 7.13 1oxhB1 PHE 222 HE2 0.05 -0.02 -0.14 -0.04 7.38 7.24 1oxhB1 PHE 222 HZ 0.06 -0.05 -0.15 -0.04 7.32 7.14 1oxhB1 ASP 223 H 0.03 0.41 -0.72 -0.55 8.40 7.58 1oxhB1 ASP 223 HA -0.07 0.15 0.30 -0.75 4.63 4.26 1oxhB1 ASP 223 HB2 -0.05 0.09 -0.02 -0.04 2.71 2.69 1oxhB1 ASP 223 HB3 -0.04 -0.03 0.00 -0.04 2.70 2.60 1oxhB1 LYS 224 H -0.07 0.78 0.32 -0.55 8.42 8.89 1oxhB1 LYS 224 HA -0.06 -0.01 0.50 -0.75 4.32 4.00 1oxhB1 LYS 224 HB2 -0.06 -0.06 0.09 -0.04 1.87 1.79 1oxhB1 LYS 224 HB3 -0.07 0.16 -0.12 -0.04 1.79 1.71 1oxhB1 LYS 224 HG2 -0.05 -0.07 0.00 -0.04 1.46 1.30 1oxhB1 LYS 224 HG3 -0.03 0.01 -0.32 -0.04 1.46 1.08 1oxhB1 LYS 224 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 1oxhB1 LYS 224 HD3 -0.05 0.05 -0.05 -0.04 1.68 1.60 1oxhB1 LYS 224 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1oxhB1 LYS 224 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1oxhB1 ASP 225 H -0.04 0.04 -0.30 -0.55 8.40 7.55 1oxhB1 ASP 225 HA -0.01 0.23 0.78 -0.75 4.63 4.87 1oxhB1 ASP 225 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.65 1oxhB1 ASP 225 HB3 -0.01 0.02 0.13 -0.04 2.70 2.79 1oxhB1 ARG 226 H -0.01 0.36 -0.41 -0.55 8.46 7.84 1oxhB1 ARG 226 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1oxhB1 ARG 226 HB2 -0.01 0.08 -0.10 -0.04 1.90 1.82 1oxhB1 ARG 226 HB3 -0.02 0.07 -0.01 -0.04 1.80 1.80 1oxhB1 ARG 226 HG2 0.00 0.22 -0.08 -0.04 1.67 1.77 1oxhB1 ARG 226 HG3 0.01 -0.09 -0.44 -0.04 1.67 1.10 1oxhB1 ARG 226 HD2 -0.06 -0.27 -0.47 -0.04 3.22 2.38 1oxhB1 ARG 226 HD3 -0.04 -0.04 -0.15 -0.04 3.22 2.94 1oxhB1 ASN 227 H 0.00 0.20 0.23 -0.55 8.53 8.42 1oxhB1 ASN 227 HA 0.02 0.09 0.73 -0.75 4.76 4.85 1oxhB1 ASN 227 HB2 0.01 -0.03 0.22 -0.04 2.88 3.04 1oxhB1 ASN 227 HB3 0.01 0.16 -0.15 -0.04 2.79 2.76 1oxhB1 ASN 227 HD21 -0.00 -0.15 0.06 -0.04 7.03 6.89 1oxhB1 ASN 227 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 1oxhB1 GLY 228 H 0.03 0.39 0.23 -0.55 8.43 8.53 1oxhB1 GLY 228 HA2 0.09 -0.08 0.27 -0.51 4.01 3.78 1oxhB1 GLY 228 HA3 -0.00 0.22 0.37 -0.51 4.01 4.09 1oxhB1 PHE 229 H 0.09 0.64 0.33 -0.55 8.34 8.84 1oxhB1 PHE 229 HA -0.02 0.33 1.03 -0.75 4.62 5.21 1oxhB1 PHE 229 HB2 0.01 -0.02 0.19 -0.04 3.15 3.29 1oxhB1 PHE 229 HB3 0.02 -0.11 0.03 -0.04 3.06 2.96 1oxhB1 PHE 229 HD2 0.06 0.06 -0.27 -0.04 7.28 7.09 1oxhB1 PHE 229 HE2 -0.28 -0.03 -0.07 -0.04 7.38 6.97 1oxhB1 PHE 229 HZ -1.76 -0.04 -0.04 -0.04 7.32 5.44 1oxhB1 VAL 230 H 0.25 0.22 0.18 -0.55 8.24 8.35 1oxhB1 VAL 230 HA -0.05 0.21 0.91 -0.75 4.13 4.44 1oxhB1 VAL 230 HB 0.07 -0.04 0.08 -0.04 2.12 2.19 1oxhB1 VAL 230 HG13 0.00 0.05 -0.29 -0.04 0.97 0.69 1oxhB1 VAL 230 HG23 -0.00 0.04 -0.29 -0.04 0.95 0.66 1oxhB1 MET 231 H -0.02 0.23 0.16 -0.55 8.47 8.30 1oxhB1 MET 231 HA 0.27 0.05 0.63 -0.75 4.52 4.72 1oxhB1 MET 231 HB2 0.04 -0.00 0.12 -0.04 2.15 2.27 1oxhB1 MET 231 HB3 0.05 -0.00 0.08 -0.04 2.03 2.12 1oxhB1 MET 231 HG2 0.07 0.30 0.04 -0.04 2.63 3.00 1oxhB1 MET 231 HG3 0.06 -0.08 0.06 -0.04 2.56 2.55 1oxhB1 MET 231 HE3 0.14 -0.02 -0.07 -0.04 2.10 2.12 1oxhB1 GLY 232 H 0.10 0.55 0.23 -0.55 8.43 8.76 1oxhB1 GLY 232 HA2 0.06 0.30 0.89 -0.51 4.01 4.75 1oxhB1 GLY 232 HA3 0.08 0.15 0.25 -0.51 4.01 3.98 1oxhB1 GLU 233 H 0.05 0.49 0.25 -0.55 8.60 8.84 1oxhB1 GLU 233 HA 0.10 -0.03 0.56 -0.75 4.29 4.17 1oxhB1 GLU 233 HB2 0.21 -0.03 0.25 -0.04 2.09 2.47 1oxhB1 GLU 233 HB3 0.11 -0.01 -0.24 -0.04 1.99 1.81 1oxhB1 GLU 233 HG2 0.04 0.17 0.06 -0.04 2.34 2.57 1oxhB1 GLU 233 HG3 -0.06 0.05 -0.21 -0.04 2.34 2.08 1oxhB1 GLY 234 H 0.18 0.63 0.44 -0.55 8.43 9.13 1oxhB1 GLY 234 HA2 -0.42 -0.03 0.32 -0.51 4.01 3.37 1oxhB1 GLY 234 HA3 -0.10 0.36 1.08 -0.51 4.01 4.84 1oxhB1 SER 235 H 0.01 0.61 0.40 -0.55 8.46 8.94 1oxhB1 SER 235 HA 0.09 0.12 0.96 -0.75 4.49 4.90 1oxhB1 SER 235 HB2 0.18 -0.11 -0.18 -0.04 3.95 3.79 1oxhB1 SER 235 HB3 0.18 0.01 -0.16 -0.04 3.93 3.91 1oxhB1 GLY 236 H 0.04 0.24 0.35 -0.55 8.43 8.52 1oxhB1 GLY 236 HA2 -0.02 0.36 0.95 -0.51 4.01 4.78 1oxhB1 GLY 236 HA3 -0.03 -0.08 0.24 -0.51 4.01 3.63 1oxhB1 MET 237 H 0.02 0.66 0.27 -0.55 8.47 8.88 1oxhB1 MET 237 HA 0.03 0.12 0.71 -0.75 4.52 4.62 1oxhB1 MET 237 HB2 0.02 0.03 -0.37 -0.04 2.15 1.79 1oxhB1 MET 237 HB3 0.01 0.07 -0.20 -0.04 2.03 1.86 1oxhB1 MET 237 HG2 0.06 -0.08 -0.46 -0.04 2.63 2.10 1oxhB1 MET 237 HG3 0.04 0.08 -0.23 -0.04 2.56 2.41 1oxhB1 MET 237 HE3 0.01 0.04 -0.29 -0.04 2.10 1.81 1oxhB1 LEU 238 H 0.03 0.52 0.28 -0.55 8.37 8.65 1oxhB1 LEU 238 HA 0.10 0.26 1.14 -0.75 4.35 5.09 1oxhB1 LEU 238 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 1oxhB1 LEU 238 HB3 0.07 0.07 0.02 -0.04 1.64 1.76 1oxhB1 LEU 238 HG 0.05 0.07 -0.09 -0.04 1.64 1.63 1oxhB1 LEU 238 HD13 0.01 -0.07 -0.24 -0.04 0.93 0.59 1oxhB1 LEU 238 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1oxhB1 VAL 239 H 0.05 0.64 0.30 -0.55 8.24 8.68 1oxhB1 VAL 239 HA 0.00 0.25 1.06 -0.75 4.13 4.68 1oxhB1 VAL 239 HB -0.03 -0.08 0.11 -0.04 2.12 2.08 1oxhB1 VAL 239 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.68 1oxhB1 VAL 239 HG23 -0.06 0.00 -0.29 -0.04 0.95 0.56 1oxhB1 LEU 240 H 0.01 0.78 0.33 -0.55 8.37 8.95 1oxhB1 LEU 240 HA -0.01 0.32 1.08 -0.75 4.35 4.99 1oxhB1 LEU 240 HB2 0.03 -0.04 0.02 -0.04 1.64 1.60 1oxhB1 LEU 240 HB3 0.03 0.02 -0.08 -0.04 1.64 1.58 1oxhB1 LEU 240 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 1oxhB1 LEU 240 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.77 1oxhB1 LEU 240 HD23 0.06 0.01 -0.22 -0.04 0.89 0.70 1oxhB1 GLU 241 H -0.05 0.60 0.37 -0.55 8.60 8.97 1oxhB1 GLU 241 HA -0.16 0.34 0.96 -0.75 4.29 4.67 1oxhB1 GLU 241 HB2 -0.08 -0.04 -0.03 -0.04 2.09 1.90 1oxhB1 GLU 241 HB3 -0.12 0.02 0.06 -0.04 1.99 1.90 1oxhB1 GLU 241 HG2 -0.22 0.04 -0.04 -0.04 2.34 2.07 1oxhB1 GLU 241 HG3 -0.09 -0.13 -0.58 -0.04 2.34 1.50 1oxhB1 SER 242 H -0.12 0.42 0.31 -0.55 8.46 8.52 1oxhB1 SER 242 HA -0.03 0.31 0.77 -0.75 4.49 4.79 1oxhB1 SER 242 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.08 1oxhB1 SER 242 HB3 -0.03 0.18 0.25 -0.04 3.93 4.28 1oxhB1 LEU 243 H -0.01 0.58 0.25 -0.55 8.37 8.64 1oxhB1 LEU 243 HA -0.09 0.08 0.37 -0.75 4.35 3.96 1oxhB1 LEU 243 HB2 -0.00 0.02 0.04 -0.04 1.64 1.66 1oxhB1 LEU 243 HB3 0.02 -0.07 0.17 -0.04 1.64 1.72 1oxhB1 LEU 243 HG 0.04 -0.00 -0.21 -0.04 1.64 1.43 1oxhB1 LEU 243 HD13 -0.10 0.00 0.00 -0.04 0.93 0.80 1oxhB1 LEU 243 HD23 0.17 0.01 -0.00 -0.04 0.89 1.03 1oxhB1 GLU 244 H 0.01 0.12 -0.06 -0.55 8.60 8.13 1oxhB1 GLU 244 HA 0.02 0.08 0.44 -0.75 4.29 4.07 1oxhB1 GLU 244 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 1oxhB1 GLU 244 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 1oxhB1 GLU 244 HG2 0.02 0.01 -0.17 -0.04 2.34 2.16 1oxhB1 GLU 244 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 1oxhB1 HIS 245 H 0.10 0.11 -0.29 -0.55 8.41 7.78 1oxhB1 HIS 245 HA -0.04 0.05 0.44 -0.75 4.63 4.33 1oxhB1 HIS 245 HB2 -0.03 -0.04 0.11 -0.04 3.26 3.26 1oxhB1 HIS 245 HB3 -0.04 0.08 0.16 -0.04 3.20 3.36 1oxhB1 HIS 245 HD2 -0.03 -0.03 0.00 -0.04 6.97 6.87 1oxhB1 HIS 245 HE1 -0.12 0.00 -0.12 -0.04 7.75 7.47 1oxhB1 ALA 246 H 0.06 0.56 -0.12 -0.55 8.40 8.36 1oxhB1 ALA 246 HA 0.03 0.03 0.45 -0.75 4.34 4.10 1oxhB1 ALA 246 HB3 -0.09 0.04 0.01 -0.04 1.41 1.33 1oxhB1 GLU 247 H -0.01 0.52 -0.17 -0.55 8.60 8.39 1oxhB1 GLU 247 HA -0.02 0.06 0.30 -0.75 4.29 3.88 1oxhB1 GLU 247 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1oxhB1 GLU 247 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1oxhB1 GLU 247 HG2 0.05 0.01 0.02 -0.04 2.34 2.39 1oxhB1 GLU 247 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 1oxhB1 LYS 248 H -0.03 0.46 -0.04 -0.55 8.42 8.25 1oxhB1 LYS 248 HA -0.04 0.00 0.32 -0.75 4.32 3.85 1oxhB1 LYS 248 HB2 -0.10 0.06 0.12 -0.04 1.87 1.90 1oxhB1 LYS 248 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.69 1oxhB1 LYS 248 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 1oxhB1 LYS 248 HG3 -0.02 0.11 0.13 -0.04 1.46 1.64 1oxhB1 LYS 248 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1oxhB1 LYS 248 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1oxhB1 LYS 248 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1oxhB1 LYS 248 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1oxhB1 ARG 249 H -0.09 0.31 -0.39 -0.55 8.46 7.73 1oxhB1 ARG 249 HA -0.08 0.16 0.94 -0.75 4.34 4.61 1oxhB1 ARG 249 HB2 -0.10 -0.04 0.14 -0.04 1.90 1.86 1oxhB1 ARG 249 HB3 -0.17 -0.05 0.02 -0.04 1.80 1.56 1oxhB1 ARG 249 HG2 -0.09 0.18 0.09 -0.04 1.67 1.81 1oxhB1 ARG 249 HG3 -0.07 -0.00 -0.19 -0.04 1.67 1.36 1oxhB1 ARG 249 HD2 -0.08 -0.04 -0.03 -0.04 3.22 3.03 1oxhB1 ARG 249 HD3 -0.13 -0.04 -0.05 -0.04 3.22 2.96 1oxhB1 GLY 250 H -0.05 0.37 -0.11 -0.55 8.43 8.10 1oxhB1 GLY 250 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1oxhB1 GLY 250 HA3 -0.03 -0.00 0.38 -0.51 4.01 3.85 1oxhB1 ALA 251 H -0.06 0.35 0.02 -0.55 8.40 8.17 1oxhB1 ALA 251 HA -0.07 0.12 0.43 -0.75 4.34 4.06 1oxhB1 ALA 251 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 1oxhB1 THR 252 H -0.10 0.22 0.18 -0.55 8.28 8.02 1oxhB1 THR 252 HA -0.05 0.07 0.68 -0.75 4.39 4.33 1oxhB1 THR 252 HB -0.14 0.05 0.21 -0.04 4.32 4.41 1oxhB1 THR 252 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 1oxhB1 ILE 253 H -0.15 0.17 0.13 -0.55 8.25 7.85 1oxhB1 ILE 253 HA -0.31 0.12 0.56 -0.75 4.18 3.79 1oxhB1 ILE 253 HB -1.25 0.00 0.11 -0.04 1.89 0.70 1oxhB1 ILE 253 HG12 -0.47 -0.03 -0.16 -0.04 1.49 0.79 1oxhB1 ILE 253 HG13 -0.33 0.11 -0.18 -0.04 1.21 0.77 1oxhB1 ILE 253 HG23 -1.38 -0.02 -0.13 -0.04 0.93 -0.64 1oxhB1 ILE 253 HD13 -0.66 -0.01 -0.05 -0.04 0.88 0.12 1oxhB1 LEU 254 H -0.15 0.63 0.43 -0.55 8.37 8.73 1oxhB1 LEU 254 HA 0.01 0.16 0.71 -0.75 4.35 4.48 1oxhB1 LEU 254 HB2 0.02 0.05 0.02 -0.04 1.64 1.69 1oxhB1 LEU 254 HB3 0.10 -0.07 -0.08 -0.04 1.64 1.55 1oxhB1 LEU 254 HG 0.02 -0.02 -0.05 -0.04 1.64 1.54 1oxhB1 LEU 254 HD13 -0.15 0.04 -0.21 -0.04 0.93 0.57 1oxhB1 LEU 254 HD23 0.05 -0.04 -0.20 -0.04 0.89 0.66 1oxhB1 ALA 255 H -0.10 0.27 0.26 -0.55 8.40 8.28 1oxhB1 ALA 255 HA 0.17 0.09 0.37 -0.75 4.34 4.22 1oxhB1 ALA 255 HB3 0.08 0.05 0.07 -0.04 1.41 1.56 1oxhB1 GLU 256 H 0.16 0.54 0.28 -0.55 8.60 9.04 1oxhB1 GLU 256 HA 0.04 0.08 1.04 -0.75 4.29 4.70 1oxhB1 GLU 256 HB2 0.13 -0.02 -0.02 -0.04 2.09 2.13 1oxhB1 GLU 256 HB3 0.21 0.10 0.05 -0.04 1.99 2.32 1oxhB1 GLU 256 HG2 0.11 -0.08 -0.42 -0.04 2.34 1.91 1oxhB1 GLU 256 HG3 0.10 0.25 0.13 -0.04 2.34 2.78 1oxhB1 VAL 257 H 0.04 0.48 0.26 -0.55 8.24 8.47 1oxhB1 VAL 257 HA -0.21 0.10 0.90 -0.75 4.13 4.17 1oxhB1 VAL 257 HB -0.11 0.01 0.09 -0.04 2.12 2.08 1oxhB1 VAL 257 HG13 -0.89 -0.01 -0.10 -0.04 0.97 -0.06 1oxhB1 VAL 257 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1oxhB1 VAL 258 H -0.25 0.56 0.42 -0.55 8.24 8.42 1oxhB1 VAL 258 HA 0.05 0.25 1.16 -0.75 4.13 4.84 1oxhB1 VAL 258 HB 0.11 0.08 0.07 -0.04 2.12 2.33 1oxhB1 VAL 258 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.89 1oxhB1 VAL 258 HG23 0.14 -0.02 -0.20 -0.04 0.95 0.84 1oxhB1 GLY 259 H -0.40 0.26 0.31 -0.55 8.43 8.07 1oxhB1 GLY 259 HA2 0.08 0.18 0.81 -0.51 4.01 4.57 1oxhB1 GLY 259 HA3 -0.03 0.14 0.30 -0.51 4.01 3.91 1oxhB1 TYR 260 H 0.19 0.34 0.19 -0.55 8.29 8.46 1oxhB1 TYR 260 HA -0.06 0.27 0.98 -0.75 4.56 5.00 1oxhB1 TYR 260 HB2 0.02 0.02 -0.12 -0.04 3.06 2.95 1oxhB1 TYR 260 HB3 0.27 0.04 0.05 -0.04 2.98 3.30 1oxhB1 TYR 260 HD2 0.10 0.12 -0.06 -0.04 7.15 7.26 1oxhB1 TYR 260 HE2 0.05 -0.03 -0.22 -0.04 6.85 6.61 1oxhB1 GLY 261 H 0.05 0.51 0.28 -0.55 8.43 8.73 1oxhB1 GLY 261 HA2 -0.22 0.21 0.88 -0.51 4.01 4.37 1oxhB1 GLY 261 HA3 -0.07 0.16 0.33 -0.51 4.01 3.92 1oxhB1 ASN 262 H -0.27 0.28 0.11 -0.55 8.53 8.10 1oxhB1 ASN 262 HA -0.03 0.25 0.96 -0.75 4.76 5.18 1oxhB1 ASN 262 HB2 0.01 0.03 0.09 -0.04 2.88 2.96 1oxhB1 ASN 262 HB3 -0.09 -0.07 -0.02 -0.04 2.79 2.58 1oxhB1 ASN 262 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.95 1oxhB1 ASN 262 HD22 0.04 -0.04 -0.07 -0.04 7.74 7.63 1oxhB1 THR 263 H 0.02 0.27 0.23 -0.55 8.28 8.26 1oxhB1 THR 263 HA -0.01 0.24 0.83 -0.75 4.39 4.69 1oxhB1 THR 263 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1oxhB1 THR 263 HG23 -0.03 -0.00 -0.34 -0.04 1.22 0.81 1oxhB1 CYS 264 H -0.02 0.32 0.16 -0.55 8.50 8.42 1oxhB1 CYS 264 HA -0.02 0.36 1.00 -0.75 4.58 5.17 1oxhB1 CYS 264 HB2 0.01 0.05 -0.19 -0.04 2.97 2.81 1oxhB1 CYS 264 HB3 -0.01 0.05 0.04 -0.04 2.97 3.01 1oxhB1 ASP 265 H -0.04 0.46 0.29 -0.55 8.40 8.56 1oxhB1 ASP 265 HA -0.05 0.02 0.46 -0.75 4.63 4.31 1oxhB1 ASP 265 HB2 0.03 -0.03 0.20 -0.04 2.71 2.87 1oxhB1 ASP 265 HB3 0.12 0.01 -0.03 -0.04 2.70 2.76 1oxhB1 ALA 266 H -0.00 0.08 -0.08 -0.55 8.40 7.85 1oxhB1 ALA 266 HA 0.02 0.02 0.22 -0.75 4.34 3.83 1oxhB1 ALA 266 HB3 0.02 0.06 -0.03 -0.04 1.41 1.42 1oxhB1 TYR 267 H 0.16 -0.12 -0.25 -0.55 8.29 7.52 1oxhB1 TYR 267 HA 0.06 0.29 0.84 -0.75 4.56 5.00 1oxhB1 TYR 267 HB2 0.12 0.05 -0.11 -0.04 3.06 3.09 1oxhB1 TYR 267 HB3 0.07 -0.15 0.05 -0.04 2.98 2.91 1oxhB1 TYR 267 HD2 0.09 0.12 -0.08 -0.04 7.15 7.23 1oxhB1 TYR 267 HE2 -0.07 0.06 -0.09 -0.04 6.85 6.70 1oxhB1 HIS 268 H 0.19 0.17 0.11 -0.55 8.41 8.34 1oxhB1 HIS 268 HA -0.14 0.16 0.56 -0.75 4.63 4.44 1oxhB1 HIS 268 HB2 -0.78 0.17 -0.24 -0.04 3.26 2.37 1oxhB1 HIS 268 HB3 -0.11 0.10 0.01 -0.04 3.20 3.15 1oxhB1 HIS 268 HD2 -0.17 0.11 0.09 -0.04 6.97 6.96 1oxhB1 HIS 268 HE1 0.02 0.08 -0.01 -0.04 7.75 7.79 1oxhB1 MET 269 H -0.60 0.25 0.12 -0.55 8.47 7.69 1oxhB1 MET 269 HA -0.04 0.03 0.53 -0.75 4.52 4.28 1oxhB1 MET 269 HB2 -0.24 0.04 0.13 -0.04 2.15 2.04 1oxhB1 MET 269 HB3 -0.04 0.02 0.02 -0.04 2.03 2.00 1oxhB1 MET 269 HG2 -0.13 0.03 0.03 -0.04 2.63 2.51 1oxhB1 MET 269 HG3 -0.06 0.07 0.02 -0.04 2.56 2.55 1oxhB1 MET 269 HE3 0.04 0.00 0.04 -0.04 2.10 2.15 1oxhB1 THR 270 H -0.08 0.10 -0.14 -0.55 8.28 7.61 1oxhB1 THR 270 HA 0.47 0.13 0.81 -0.75 4.39 5.05 1oxhB1 THR 270 HB 0.28 0.08 0.15 -0.04 4.32 4.79 1oxhB1 THR 270 HG23 0.09 -0.01 -0.13 -0.04 1.22 1.14 1oxhB1 SER 271 H 0.27 0.17 -0.24 -0.55 8.46 8.10 1oxhB1 SER 271 HA 0.07 0.12 0.57 -0.75 4.49 4.50 1oxhB1 SER 271 HB2 0.18 0.02 -0.32 -0.04 3.95 3.79 1oxhB1 SER 271 HB3 0.19 -0.00 -0.09 -0.04 3.93 3.98 1oxhB1 PRO 272 HA 0.03 0.01 0.38 -0.51 4.44 4.34 1oxhB1 PRO 272 HB2 -0.09 0.12 -0.08 -0.04 2.28 2.19 1oxhB1 PRO 272 HB3 -0.07 -0.01 -0.00 -0.04 2.02 1.90 1oxhB1 PRO 272 HG2 -0.03 0.13 -0.20 -0.04 2.03 1.88 1oxhB1 PRO 272 HG3 -0.03 -0.04 -0.07 -0.04 2.03 1.85 1oxhB1 PRO 272 HD2 0.02 0.13 0.09 -0.04 3.68 3.88 1oxhB1 PRO 272 HD3 -0.08 0.12 0.04 -0.04 3.65 3.69 1oxhB1 HIS 273 H -0.07 -0.02 0.13 -0.55 8.41 7.91 1oxhB1 HIS 273 HA -1.11 0.24 0.39 -0.75 4.63 3.39 1oxhB1 HIS 273 HB2 -0.35 0.09 0.15 -0.04 3.26 3.10 1oxhB1 HIS 273 HB3 -0.27 -0.25 0.18 -0.04 3.20 2.81 1oxhB1 HIS 273 HD2 -0.42 0.10 0.04 -0.04 6.97 6.64 1oxhB1 HIS 273 HE1 -0.14 0.12 -0.01 -0.04 7.75 7.68 1oxhB1 PRO 274 HA -0.18 0.12 0.36 -0.51 4.44 4.23 1oxhB1 PRO 274 HB2 -0.26 0.05 -0.02 -0.04 2.28 2.01 1oxhB1 PRO 274 HB3 -0.18 0.07 0.09 -0.04 2.02 1.96 1oxhB1 PRO 274 HG2 -0.36 0.07 0.07 -0.04 2.03 1.77 1oxhB1 PRO 274 HG3 -0.19 0.09 0.08 -0.04 2.03 1.97 1oxhB1 PRO 274 HD2 -1.78 0.05 0.20 -0.04 3.68 2.12 1oxhB1 PRO 274 HD3 -1.40 0.18 0.22 -0.04 3.65 2.62 1oxhB1 GLU 275 H -0.12 0.00 -0.27 -0.55 8.60 7.67 1oxhB1 GLU 275 HA -0.04 0.27 0.74 -0.75 4.29 4.50 1oxhB1 GLU 275 HB2 0.14 -0.09 -0.05 -0.04 2.09 2.05 1oxhB1 GLU 275 HB3 0.01 0.10 0.08 -0.04 1.99 2.13 1oxhB1 GLU 275 HG2 -0.05 0.10 -0.14 -0.04 2.34 2.20 1oxhB1 GLU 275 HG3 -0.09 -0.09 -0.08 -0.04 2.34 2.04 1oxhB1 GLY 276 H 0.00 0.30 -0.29 -0.55 8.43 7.90 1oxhB1 GLY 276 HA2 -0.18 -0.09 0.25 -0.51 4.01 3.48 1oxhB1 GLY 276 HA3 -0.13 0.27 0.26 -0.51 4.01 3.90 1oxhB1 GLN 277 H -0.20 0.02 -0.20 -0.55 8.47 7.55 1oxhB1 GLN 277 HA -0.16 0.20 0.27 -0.75 4.36 3.91 1oxhB1 GLN 277 HB2 -0.37 0.08 0.01 -0.04 2.15 1.83 1oxhB1 GLN 277 HB3 -0.92 -0.11 0.09 -0.04 2.02 1.04 1oxhB1 GLN 277 HG2 -0.25 0.01 -0.23 -0.04 2.40 1.88 1oxhB1 GLN 277 HG3 -0.18 0.06 -0.02 -0.04 2.39 2.20 1oxhB1 GLN 277 HE21 -0.09 0.04 -0.01 -0.04 6.97 6.86 1oxhB1 GLN 277 HE22 -0.13 0.02 -0.02 -0.04 7.69 7.53 1oxhB1 GLY 278 H -0.24 -0.02 -0.16 -0.55 8.43 7.46 1oxhB1 GLY 278 HA2 -0.12 0.18 0.34 -0.51 4.01 3.91 1oxhB1 GLY 278 HA3 -0.13 -0.01 0.12 -0.51 4.01 3.48 1oxhB1 ALA 279 H -0.27 0.01 -0.31 -0.55 8.40 7.29 1oxhB1 ALA 279 HA -0.10 0.01 0.36 -0.75 4.34 3.86 1oxhB1 ALA 279 HB3 -0.60 0.04 0.00 -0.04 1.41 0.82 1oxhB1 ILE 280 H -0.12 0.56 -0.19 -0.55 8.25 7.96 1oxhB1 ILE 280 HA -0.02 0.07 0.31 -0.75 4.18 3.78 1oxhB1 ILE 280 HB -0.08 0.14 0.13 -0.04 1.89 2.04 1oxhB1 ILE 280 HG12 -0.03 0.05 0.06 -0.04 1.49 1.53 1oxhB1 ILE 280 HG13 -0.07 0.11 0.06 -0.04 1.21 1.27 1oxhB1 ILE 280 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.68 1oxhB1 ILE 280 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 1oxhB1 LYS 281 H -0.06 0.32 -0.28 -0.55 8.42 7.85 1oxhB1 LYS 281 HA -0.03 0.07 0.35 -0.75 4.32 3.96 1oxhB1 LYS 281 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 1oxhB1 LYS 281 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 1oxhB1 LYS 281 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 1oxhB1 LYS 281 HG3 -0.06 0.06 0.04 -0.04 1.46 1.46 1oxhB1 LYS 281 HD2 -0.08 -0.04 -0.05 -0.04 1.69 1.48 1oxhB1 LYS 281 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1oxhB1 LYS 281 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.89 1oxhB1 LYS 281 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.82 1oxhB1 ALA 282 H -0.01 0.39 -0.32 -0.55 8.40 7.92 1oxhB1 ALA 282 HA -0.01 -0.00 0.18 -0.75 4.34 3.76 1oxhB1 ALA 282 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 1oxhB1 ILE 283 H 0.04 0.55 -0.18 -0.55 8.25 8.11 1oxhB1 ILE 283 HA 0.04 -0.03 0.30 -0.75 4.18 3.74 1oxhB1 ILE 283 HB 0.03 0.16 0.06 -0.04 1.89 2.10 1oxhB1 ILE 283 HG12 0.09 -0.07 -0.10 -0.04 1.49 1.37 1oxhB1 ILE 283 HG13 0.11 0.10 -0.04 -0.04 1.21 1.34 1oxhB1 ILE 283 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 1oxhB1 ILE 283 HD13 0.09 -0.01 -0.20 -0.04 0.88 0.72 1oxhB1 LYS 284 H 0.00 0.48 -0.16 -0.55 8.42 8.19 1oxhB1 LYS 284 HA -0.00 0.04 0.31 -0.75 4.32 3.92 1oxhB1 LYS 284 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1oxhB1 LYS 284 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1oxhB1 LYS 284 HG2 -0.01 0.00 0.01 -0.04 1.46 1.43 1oxhB1 LYS 284 HG3 -0.01 0.24 0.05 -0.04 1.46 1.70 1oxhB1 LYS 284 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1oxhB1 LYS 284 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1oxhB1 LYS 284 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1oxhB1 LYS 284 HE3 -0.02 -0.06 -0.11 -0.04 2.99 2.76 1oxhB1 LEU 285 H -0.01 0.58 -0.20 -0.55 8.37 8.19 1oxhB1 LEU 285 HA -0.00 0.03 0.47 -0.75 4.35 4.09 1oxhB1 LEU 285 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 1oxhB1 LEU 285 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1oxhB1 LEU 285 HG -0.02 0.07 0.04 -0.04 1.64 1.69 1oxhB1 LEU 285 HD13 -0.05 -0.04 -0.09 -0.04 0.93 0.71 1oxhB1 LEU 285 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 1oxhB1 ALA 286 H 0.00 0.46 -0.30 -0.55 8.40 8.01 1oxhB1 ALA 286 HA 0.03 -0.06 0.25 -0.75 4.34 3.81 1oxhB1 ALA 286 HB3 0.01 0.01 -0.14 -0.04 1.41 1.24 1oxhB1 LEU 287 H 0.00 0.56 -0.11 -0.55 8.37 8.28 1oxhB1 LEU 287 HA -0.02 -0.01 0.27 -0.75 4.35 3.83 1oxhB1 LEU 287 HB2 -0.01 0.08 0.02 -0.04 1.64 1.69 1oxhB1 LEU 287 HB3 -0.03 0.10 -0.13 -0.04 1.64 1.54 1oxhB1 LEU 287 HG 0.00 0.24 -0.08 -0.04 1.64 1.76 1oxhB1 LEU 287 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1oxhB1 LEU 287 HD23 -0.01 -0.03 -0.22 -0.04 0.89 0.58 1oxhB1 GLU 288 H 0.01 0.49 -0.26 -0.55 8.60 8.28 1oxhB1 GLU 288 HA 0.00 0.05 0.47 -0.75 4.29 4.06 1oxhB1 GLU 288 HB2 0.01 0.05 0.15 -0.04 2.09 2.27 1oxhB1 GLU 288 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 1oxhB1 GLU 288 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 1oxhB1 GLU 288 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 1oxhB1 GLU 289 H 0.04 0.43 -0.10 -0.55 8.60 8.42 1oxhB1 GLU 289 HA 0.08 0.03 0.53 -0.75 4.29 4.17 1oxhB1 GLU 289 HB2 0.10 0.02 0.22 -0.04 2.09 2.40 1oxhB1 GLU 289 HB3 0.12 -0.09 0.29 -0.04 1.99 2.26 1oxhB1 GLU 289 HG2 0.23 0.22 -0.03 -0.04 2.34 2.71 1oxhB1 GLU 289 HG3 0.16 -0.03 0.12 -0.04 2.34 2.55 1oxhB1 ALA 290 H 0.04 0.40 -0.19 -0.55 8.40 8.10 1oxhB1 ALA 290 HA 0.08 0.21 0.47 -0.75 4.34 4.34 1oxhB1 ALA 290 HB3 0.02 -0.06 -0.15 -0.04 1.41 1.17 1oxhB1 GLU 291 H 0.01 0.22 -0.51 -0.55 8.60 7.77 1oxhB1 GLU 291 HA -0.00 0.02 0.34 -0.75 4.29 3.89 1oxhB1 GLU 291 HB2 0.02 0.16 0.05 -0.04 2.09 2.28 1oxhB1 GLU 291 HB3 0.01 -0.13 0.21 -0.04 1.99 2.03 1oxhB1 GLU 291 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 1oxhB1 GLU 291 HG3 0.03 0.21 -0.20 -0.04 2.34 2.34 1oxhB1 ILE 292 H -0.06 0.44 0.04 -0.55 8.25 8.13 1oxhB1 ILE 292 HA -0.12 0.15 0.75 -0.75 4.18 4.20 1oxhB1 ILE 292 HB -0.34 -0.08 0.03 -0.04 1.89 1.46 1oxhB1 ILE 292 HG12 -0.12 0.00 -0.17 -0.04 1.49 1.16 1oxhB1 ILE 292 HG13 -0.12 -0.03 -0.32 -0.04 1.21 0.69 1oxhB1 ILE 292 HG23 -0.55 0.05 -0.26 -0.04 0.93 0.14 1oxhB1 ILE 292 HD13 -0.24 -0.01 -0.22 -0.04 0.88 0.37 1oxhB1 SER 293 H -0.11 0.11 0.13 -0.55 8.46 8.05 1oxhB1 SER 293 HA -0.04 0.26 0.75 -0.75 4.49 4.71 1oxhB1 SER 293 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 1oxhB1 SER 293 HB3 -0.03 0.07 0.00 -0.04 3.93 3.92 1oxhB1 PRO 294 HA -0.01 0.06 0.38 -0.51 4.44 4.35 1oxhB1 PRO 294 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.29 1oxhB1 PRO 294 HB3 0.00 0.26 0.20 -0.04 2.02 2.45 1oxhB1 PRO 294 HG2 -0.01 0.05 0.11 -0.04 2.03 2.15 1oxhB1 PRO 294 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1oxhB1 PRO 294 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1oxhB1 PRO 294 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 1oxhB1 GLU 295 H -0.01 0.02 -0.30 -0.55 8.60 7.77 1oxhB1 GLU 295 HA 0.01 0.18 0.47 -0.75 4.29 4.19 1oxhB1 GLU 295 HB2 -0.00 -0.05 -0.02 -0.04 2.09 1.98 1oxhB1 GLU 295 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 1oxhB1 GLU 295 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 1oxhB1 GLU 295 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1oxhB1 GLN 296 H -0.04 0.19 -0.26 -0.55 8.47 7.81 1oxhB1 GLN 296 HA 0.03 0.10 0.47 -0.75 4.36 4.20 1oxhB1 GLN 296 HB2 -0.21 0.09 0.02 -0.04 2.15 2.01 1oxhB1 GLN 296 HB3 -0.19 0.00 0.07 -0.04 2.02 1.86 1oxhB1 GLN 296 HG2 -0.03 0.04 -0.00 -0.04 2.40 2.37 1oxhB1 GLN 296 HG3 -0.06 -0.12 0.04 -0.04 2.39 2.21 1oxhB1 GLN 296 HE21 -0.11 0.09 0.04 -0.04 6.97 6.95 1oxhB1 GLN 296 HE22 -0.09 0.02 0.01 -0.04 7.69 7.59 1oxhB1 VAL 297 H 0.01 0.27 -0.53 -0.55 8.24 7.43 1oxhB1 VAL 297 HA 0.10 0.01 0.42 -0.75 4.13 3.91 1oxhB1 VAL 297 HB 0.03 0.17 0.09 -0.04 2.12 2.38 1oxhB1 VAL 297 HG13 0.06 -0.05 -0.23 -0.04 0.97 0.71 1oxhB1 VAL 297 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.76 1oxhB1 ALA 298 H 0.16 0.55 0.35 -0.55 8.40 8.92 1oxhB1 ALA 298 HA 0.09 0.16 0.73 -0.75 4.34 4.57 1oxhB1 ALA 298 HB3 0.12 0.01 0.20 -0.04 1.41 1.69 1oxhB1 TYR 299 H 0.17 0.14 0.17 -0.55 8.29 8.23 1oxhB1 TYR 299 HA 0.03 0.28 0.55 -0.75 4.56 4.66 1oxhB1 TYR 299 HB2 0.04 0.17 -0.11 -0.04 3.06 3.12 1oxhB1 TYR 299 HB3 0.06 -0.08 -0.06 -0.04 2.98 2.86 1oxhB1 TYR 299 HD2 0.03 0.07 -0.09 -0.04 7.15 7.12 1oxhB1 TYR 299 HE2 0.02 -0.07 -0.12 -0.04 6.85 6.63 1oxhB1 VAL 300 H -0.10 0.65 0.25 -0.55 8.24 8.49 1oxhB1 VAL 300 HA -0.25 0.21 1.03 -0.75 4.13 4.36 1oxhB1 VAL 300 HB -0.06 0.06 0.11 -0.04 2.12 2.19 1oxhB1 VAL 300 HG13 -0.02 -0.06 -0.31 -0.04 0.97 0.54 1oxhB1 VAL 300 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.70 1oxhB1 ASN 301 H -0.35 0.73 0.35 -0.55 8.53 8.72 1oxhB1 ASN 301 HA -0.20 0.24 0.95 -0.75 4.76 4.99 1oxhB1 ASN 301 HB2 -0.18 0.06 0.07 -0.04 2.88 2.78 1oxhB1 ASN 301 HB3 -0.08 -0.08 0.27 -0.04 2.79 2.86 1oxhB1 ASN 301 HD21 0.12 -0.16 0.02 -0.04 7.03 6.97 1oxhB1 ASN 301 HD22 0.27 0.11 -0.02 -0.04 7.74 8.05 1oxhB1 ALA 302 H 0.04 0.64 0.24 -0.55 8.40 8.78 1oxhB1 ALA 302 HA 0.05 0.02 0.19 -0.75 4.34 3.84 1oxhB1 ALA 302 HB3 0.24 -0.03 -0.13 -0.04 1.41 1.45 1oxhB1 HIS 303 H 0.06 0.04 0.06 -0.55 8.41 8.02 1oxhB1 HIS 303 HA -0.17 0.25 0.62 -0.75 4.63 4.58 1oxhB1 HIS 303 HB2 -0.55 0.04 -0.14 -0.04 3.26 2.57 1oxhB1 HIS 303 HB3 -0.08 -0.12 0.09 -0.04 3.20 3.05 1oxhB1 HIS 303 HD2 0.06 -0.00 -0.02 -0.04 6.97 6.97 1oxhB1 HIS 303 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 1oxhB1 GLY 304 H 0.01 0.04 -0.04 -0.55 8.43 7.91 1oxhB1 GLY 304 HA2 -0.29 -0.08 0.24 -0.51 4.01 3.38 1oxhB1 GLY 304 HA3 -0.12 0.12 0.18 -0.51 4.01 3.68 1oxhB1 THR 305 H -0.30 0.01 -0.06 -0.55 8.28 7.38 1oxhB1 THR 305 HA -0.35 0.25 0.35 -0.75 4.39 3.89 1oxhB1 THR 305 HB -0.17 0.06 0.02 -0.04 4.32 4.19 1oxhB1 THR 305 HG23 -0.99 -0.01 -0.09 -0.04 1.22 0.09 1oxhB1 SER 306 H -0.17 -0.08 -0.29 -0.55 8.46 7.37 1oxhB1 SER 306 HA -0.09 -0.06 0.09 -0.75 4.49 3.68 1oxhB1 SER 306 HB2 -0.03 0.01 -0.23 -0.04 3.95 3.66 1oxhB1 SER 306 HB3 0.02 0.34 0.37 -0.04 3.93 4.63 1oxhB1 THR 307 H -0.04 -0.13 -0.07 -0.55 8.28 7.49 1oxhB1 THR 307 HA 0.07 0.27 0.66 -0.75 4.39 4.64 1oxhB1 THR 307 HB 0.06 -0.16 0.03 -0.04 4.32 4.21 1oxhB1 THR 307 HG23 0.07 -0.19 -0.07 -0.04 1.22 0.99 1oxhB1 PRO 308 HA 0.04 0.12 0.34 -0.51 4.44 4.44 1oxhB1 PRO 308 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 1oxhB1 PRO 308 HB3 0.05 0.13 0.08 -0.04 2.02 2.24 1oxhB1 PRO 308 HG2 0.05 0.07 0.06 -0.04 2.03 2.17 1oxhB1 PRO 308 HG3 0.04 0.27 0.06 -0.04 2.03 2.35 1oxhB1 PRO 308 HD2 0.07 0.10 0.14 -0.04 3.68 3.95 1oxhB1 PRO 308 HD3 0.04 0.14 -0.05 -0.04 3.65 3.74 1oxhB1 ALA 309 H 0.05 0.15 -0.22 -0.55 8.40 7.82 1oxhB1 ALA 309 HA 0.01 0.14 0.25 -0.75 4.34 3.99 1oxhB1 ALA 309 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1oxhB1 ASN 310 H 0.02 0.10 -0.23 -0.55 8.53 7.87 1oxhB1 ASN 310 HA 0.01 0.10 0.21 -0.75 4.76 4.33 1oxhB1 ASN 310 HB2 0.05 0.08 0.07 -0.04 2.88 3.04 1oxhB1 ASN 310 HB3 -0.02 -0.09 0.12 -0.04 2.79 2.76 1oxhB1 ASN 310 HD21 0.04 -0.10 -0.09 -0.04 7.03 6.84 1oxhB1 ASN 310 HD22 -0.14 -0.03 -0.12 -0.04 7.74 7.40 1oxhB1 GLU 311 H -0.08 0.33 -0.06 -0.55 8.60 8.25 1oxhB1 GLU 311 HA -0.12 -0.02 0.54 -0.75 4.29 3.93 1oxhB1 GLU 311 HB2 -0.19 0.17 0.08 -0.04 2.09 2.11 1oxhB1 GLU 311 HB3 -0.23 0.13 0.04 -0.04 1.99 1.89 1oxhB1 GLU 311 HG2 -1.98 0.11 0.01 -0.04 2.34 0.44 1oxhB1 GLU 311 HG3 -0.97 -0.05 0.01 -0.04 2.34 1.29 1oxhB1 LYS 312 H 0.05 0.30 -0.34 -0.55 8.42 7.87 1oxhB1 LYS 312 HA 0.20 0.05 0.44 -0.75 4.32 4.25 1oxhB1 LYS 312 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1oxhB1 LYS 312 HB3 -0.03 0.12 0.19 -0.04 1.79 2.03 1oxhB1 LYS 312 HG2 -0.29 -0.02 0.02 -0.04 1.46 1.14 1oxhB1 LYS 312 HG3 -0.13 0.17 -0.06 -0.04 1.46 1.40 1oxhB1 LYS 312 HD2 -0.05 -0.08 0.02 -0.04 1.69 1.54 1oxhB1 LYS 312 HD3 -0.72 -0.03 -0.02 -0.04 1.68 0.87 1oxhB1 LYS 312 HE2 -0.22 -0.00 -0.03 -0.04 2.99 2.70 1oxhB1 LYS 312 HE3 -0.10 0.02 -0.05 -0.04 2.99 2.82 1oxhB1 GLY 313 H -0.02 0.37 -0.05 -0.55 8.43 8.19 1oxhB1 GLY 313 HA2 -0.04 0.13 0.14 -0.51 4.01 3.73 1oxhB1 GLY 313 HA3 -0.07 0.03 0.17 -0.51 4.01 3.63 1oxhB1 GLU 314 H 0.03 0.56 -0.16 -0.55 8.60 8.49 1oxhB1 GLU 314 HA 0.03 0.02 0.41 -0.75 4.29 3.99 1oxhB1 GLU 314 HB2 0.26 -0.05 0.05 -0.04 2.09 2.31 1oxhB1 GLU 314 HB3 0.14 0.00 0.09 -0.04 1.99 2.18 1oxhB1 GLU 314 HG2 0.31 0.11 -0.28 -0.04 2.34 2.45 1oxhB1 GLU 314 HG3 0.40 0.03 -0.01 -0.04 2.34 2.71 1oxhB1 SER 315 H 0.19 0.63 -0.09 -0.55 8.46 8.64 1oxhB1 SER 315 HA 0.20 0.03 0.50 -0.75 4.49 4.47 1oxhB1 SER 315 HB2 0.37 -0.01 0.14 -0.04 3.95 4.41 1oxhB1 SER 315 HB3 0.21 0.20 0.21 -0.04 3.93 4.51 1oxhB1 GLY 316 H 0.08 0.54 -0.16 -0.55 8.43 8.35 1oxhB1 GLY 316 HA2 0.04 0.02 0.34 -0.51 4.01 3.91 1oxhB1 GLY 316 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 1oxhB1 ALA 317 H 0.03 0.27 -0.50 -0.55 8.40 7.65 1oxhB1 ALA 317 HA -0.01 0.08 0.32 -0.75 4.34 3.98 1oxhB1 ALA 317 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.34 1oxhB1 ILE 318 H 0.08 0.54 -0.04 -0.55 8.25 8.28 1oxhB1 ILE 318 HA 0.06 0.03 0.46 -0.75 4.18 3.97 1oxhB1 ILE 318 HB 0.08 0.03 0.12 -0.04 1.89 2.08 1oxhB1 ILE 318 HG12 0.10 -0.03 -0.06 -0.04 1.49 1.47 1oxhB1 ILE 318 HG13 0.14 0.09 0.06 -0.04 1.21 1.46 1oxhB1 ILE 318 HG23 0.04 0.03 -0.20 -0.04 0.93 0.76 1oxhB1 ILE 318 HD13 0.16 -0.04 -0.15 -0.04 0.88 0.81 1oxhB1 VAL 319 H 0.05 0.67 -0.12 -0.55 8.24 8.29 1oxhB1 VAL 319 HA 0.03 0.23 0.40 -0.75 4.13 4.03 1oxhB1 VAL 319 HB 0.04 0.12 0.06 -0.04 2.12 2.30 1oxhB1 VAL 319 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 1oxhB1 VAL 319 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.77 1oxhB1 ALA 320 H 0.02 0.37 -0.27 -0.55 8.40 7.97 1oxhB1 ALA 320 HA 0.01 0.01 0.01 -0.75 4.34 3.62 1oxhB1 ALA 320 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 1oxhB1 VAL 321 H 0.01 0.22 -0.42 -0.55 8.24 7.51 1oxhB1 VAL 321 HA 0.00 0.15 0.85 -0.75 4.13 4.38 1oxhB1 VAL 321 HB 0.02 0.03 0.01 -0.04 2.12 2.14 1oxhB1 VAL 321 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.82 1oxhB1 VAL 321 HG23 0.00 0.03 0.00 -0.04 0.95 0.95 1oxhB1 LEU 322 H 0.02 0.55 0.06 -0.55 8.37 8.45 1oxhB1 LEU 322 HA 0.01 0.14 0.91 -0.75 4.35 4.66 1oxhB1 LEU 322 HB2 0.03 0.20 0.11 -0.04 1.64 1.93 1oxhB1 LEU 322 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 1oxhB1 LEU 322 HG 0.03 -0.11 -0.10 -0.04 1.64 1.42 1oxhB1 LEU 322 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1oxhB1 LEU 322 HD23 0.01 0.08 -0.07 -0.04 0.89 0.87 1oxhB1 GLY 323 H 0.02 0.41 0.12 -0.55 8.43 8.43 1oxhB1 GLY 323 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1oxhB1 GLY 323 HA3 0.01 0.08 0.68 -0.51 4.01 4.27 1oxhB1 LYS 324 H 0.01 0.14 0.13 -0.55 8.42 8.14 1oxhB1 LYS 324 HA 0.01 0.14 0.62 -0.75 4.32 4.34 1oxhB1 LYS 324 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1oxhB1 LYS 324 HB3 0.01 0.25 0.18 -0.04 1.79 2.19 1oxhB1 LYS 324 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.29 1oxhB1 LYS 324 HG3 0.01 -0.10 -0.00 -0.04 1.46 1.33 1oxhB1 LYS 324 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1oxhB1 LYS 324 HD3 0.02 0.07 0.01 -0.04 1.68 1.73 1oxhB1 LYS 324 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1oxhB1 LYS 324 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1oxhB1 GLU 325 H 0.01 0.05 -0.22 -0.55 8.60 7.89 1oxhB1 GLU 325 HA 0.00 0.17 0.57 -0.75 4.29 4.27 1oxhB1 GLU 325 HB2 0.01 0.06 0.04 -0.04 2.09 2.15 1oxhB1 GLU 325 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 1oxhB1 GLU 325 HG2 0.01 -0.18 -0.02 -0.04 2.34 2.11 1oxhB1 GLU 325 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 1oxhB1 VAL 326 H 0.02 0.01 -0.12 -0.55 8.24 7.60 1oxhB1 VAL 326 HA 0.04 0.15 0.29 -0.75 4.13 3.85 1oxhB1 VAL 326 HB 0.03 0.10 0.05 -0.04 2.12 2.26 1oxhB1 VAL 326 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 1oxhB1 VAL 326 HG23 0.06 0.04 -0.24 -0.04 0.95 0.76 1oxhB1 PRO 327 HA 0.02 0.21 0.67 -0.51 4.44 4.83 1oxhB1 PRO 327 HB2 0.15 -0.07 0.08 -0.04 2.28 2.40 1oxhB1 PRO 327 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1oxhB1 PRO 327 HG2 0.04 0.10 0.12 -0.04 2.03 2.25 1oxhB1 PRO 327 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1oxhB1 PRO 327 HD2 0.10 0.25 0.12 -0.04 3.68 4.11 1oxhB1 PRO 327 HD3 0.05 0.09 0.20 -0.04 3.65 3.94 1oxhB1 VAL 328 H 0.00 0.52 0.32 -0.55 8.24 8.53 1oxhB1 VAL 328 HA 0.04 0.23 0.94 -0.75 4.13 4.58 1oxhB1 VAL 328 HB -0.16 -0.03 -0.16 -0.04 2.12 1.74 1oxhB1 VAL 328 HG13 -0.02 -0.06 -0.22 -0.04 0.97 0.63 1oxhB1 VAL 328 HG23 -0.01 0.06 -0.33 -0.04 0.95 0.63 1oxhB1 SER 329 H 0.13 0.59 0.35 -0.55 8.46 8.98 1oxhB1 SER 329 HA 0.09 0.09 0.58 -0.75 4.49 4.51 1oxhB1 SER 329 HB2 0.12 -0.02 -0.20 -0.04 3.95 3.80 1oxhB1 SER 329 HB3 0.11 0.10 -0.13 -0.04 3.93 3.98 1oxhB1 SER 330 H 0.20 0.28 0.10 -0.55 8.46 8.49 1oxhB1 SER 330 HA 0.12 0.18 0.89 -0.75 4.49 4.92 1oxhB1 SER 330 HB2 0.23 -0.12 -0.08 -0.04 3.95 3.94 1oxhB1 SER 330 HB3 0.19 0.05 0.16 -0.04 3.93 4.28 1oxhB1 THR 331 H 0.10 0.26 0.06 -0.55 8.28 8.15 1oxhB1 THR 331 HA 0.25 0.25 0.65 -0.75 4.39 4.79 1oxhB1 THR 331 HB 0.00 -0.06 0.16 -0.04 4.32 4.38 1oxhB1 THR 331 HG23 -0.08 0.06 -0.05 -0.04 1.22 1.11 1oxhB1 LYS 332 H 0.05 0.16 -0.41 -0.55 8.42 7.67 1oxhB1 LYS 332 HA 0.06 0.18 0.51 -0.75 4.32 4.31 1oxhB1 LYS 332 HB2 -0.07 0.22 -0.01 -0.04 1.87 1.97 1oxhB1 LYS 332 HB3 -0.05 -0.09 -0.12 -0.04 1.79 1.49 1oxhB1 LYS 332 HG2 -0.05 0.06 0.04 -0.04 1.46 1.46 1oxhB1 LYS 332 HG3 -0.09 0.04 -0.00 -0.04 1.46 1.37 1oxhB1 LYS 332 HD2 -0.45 0.22 -0.20 -0.04 1.69 1.21 1oxhB1 LYS 332 HD3 -0.48 -0.14 -0.04 -0.04 1.68 0.99 1oxhB1 LYS 332 HE2 -1.01 -0.16 0.01 -0.04 2.99 1.79 1oxhB1 LYS 332 HE3 -0.21 -0.21 0.07 -0.04 2.99 2.60 1oxhB1 SER 333 H 0.09 0.27 -0.35 -0.55 8.46 7.92 1oxhB1 SER 333 HA -0.02 0.15 0.58 -0.75 4.49 4.44 1oxhB1 SER 333 HB2 -0.13 0.17 0.12 -0.04 3.95 4.07 1oxhB1 SER 333 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1oxhB1 PHE 334 H 0.27 0.33 -0.34 -0.55 8.34 8.05 1oxhB1 PHE 334 HA -0.04 0.12 0.87 -0.75 4.62 4.82 1oxhB1 PHE 334 HB2 -0.09 0.07 0.20 -0.04 3.15 3.30 1oxhB1 PHE 334 HB3 -0.11 0.02 -0.06 -0.04 3.06 2.87 1oxhB1 PHE 334 HD2 -0.10 0.05 -0.09 -0.04 7.28 7.10 1oxhB1 PHE 334 HE2 -0.11 0.21 -0.11 -0.04 7.38 7.32 1oxhB1 PHE 334 HZ -0.12 0.03 -0.04 -0.04 7.32 7.15 1oxhB1 THR 335 H 0.17 0.51 0.21 -0.55 8.28 8.63 1oxhB1 THR 335 HA 0.11 0.07 0.36 -0.75 4.39 4.17 1oxhB1 THR 335 HB 0.13 -0.11 0.05 -0.04 4.32 4.35 1oxhB1 THR 335 HG23 0.16 0.01 -0.02 -0.04 1.22 1.32 1oxhB1 GLY 336 H 0.07 0.29 -0.32 -0.55 8.43 7.92 1oxhB1 GLY 336 HA2 0.08 0.14 0.30 -0.51 4.01 4.02 1oxhB1 GLY 336 HA3 0.09 0.05 0.56 -0.51 4.01 4.20 1oxhB1 HIS 337 H 0.20 0.74 0.34 -0.55 8.41 9.15 1oxhB1 HIS 337 HA -0.07 0.14 0.79 -0.75 4.63 4.73 1oxhB1 HIS 337 HB2 -0.17 0.12 0.12 -0.04 3.26 3.28 1oxhB1 HIS 337 HB3 -0.18 -0.03 0.17 -0.04 3.20 3.12 1oxhB1 HIS 337 HD2 -1.83 0.08 -0.00 -0.04 6.97 5.17 1oxhB1 HIS 337 HE1 0.01 0.03 0.07 -0.04 7.75 7.81 1oxhB1 LEU 338 H 0.18 0.29 0.01 -0.55 8.37 8.30 1oxhB1 LEU 338 HA 0.06 0.18 0.20 -0.75 4.35 4.04 1oxhB1 LEU 338 HB2 0.10 -0.03 -0.30 -0.04 1.64 1.37 1oxhB1 LEU 338 HB3 0.08 -0.10 -0.17 -0.04 1.64 1.42 1oxhB1 LEU 338 HG 0.10 0.07 -0.20 -0.04 1.64 1.56 1oxhB1 LEU 338 HD13 0.06 -0.01 -0.40 -0.04 0.93 0.54 1oxhB1 LEU 338 HD23 0.09 -0.00 -0.32 -0.04 0.89 0.61 1oxhB1 LEU 339 H -0.06 0.13 -0.49 -0.55 8.37 7.40 1oxhB1 LEU 339 HA -0.33 0.07 0.26 -0.75 4.35 3.60 1oxhB1 LEU 339 HB2 -0.06 0.11 -0.43 -0.04 1.64 1.22 1oxhB1 LEU 339 HB3 -0.03 -0.24 0.18 -0.04 1.64 1.51 1oxhB1 LEU 339 HG -0.19 -0.00 -0.00 -0.04 1.64 1.40 1oxhB1 LEU 339 HD13 -0.89 0.06 -0.06 -0.04 0.93 0.01 1oxhB1 LEU 339 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1oxhB1 GLY 340 H 0.03 0.08 0.20 -0.55 8.43 8.19 1oxhB1 GLY 340 HA2 0.06 0.14 0.41 -0.51 4.01 4.12 1oxhB1 GLY 340 HA3 0.06 -0.15 0.35 -0.51 4.01 3.77 1oxhB1 ALA 341 H 0.07 0.63 -0.35 -0.55 8.40 8.20 1oxhB1 ALA 341 HA 0.07 0.06 0.62 -0.75 4.34 4.34 1oxhB1 ALA 341 HB3 0.08 0.00 -0.14 -0.04 1.41 1.31 1oxhB1 ALA 342 H 0.09 0.37 -0.65 -0.55 8.40 7.67 1oxhB1 ALA 342 HA 0.09 0.06 0.21 -0.75 4.34 3.96 1oxhB1 ALA 342 HB3 0.15 0.02 0.03 -0.04 1.41 1.56 1oxhB1 GLY 343 H 0.07 0.06 -0.36 -0.55 8.43 7.66 1oxhB1 GLY 343 HA2 0.06 0.18 0.15 -0.51 4.01 3.88 1oxhB1 GLY 343 HA3 0.05 -0.08 0.04 -0.51 4.01 3.51 1oxhB1 ALA 344 H 0.05 0.05 -0.39 -0.55 8.40 7.56 1oxhB1 ALA 344 HA 0.03 0.16 0.38 -0.75 4.34 4.16 1oxhB1 ALA 344 HB3 0.03 0.04 0.18 -0.04 1.41 1.62 1oxhB1 VAL 345 H 0.02 0.42 -0.09 -0.55 8.24 8.05 1oxhB1 VAL 345 HA -0.12 0.09 0.37 -0.75 4.13 3.72 1oxhB1 VAL 345 HB 0.07 0.04 0.01 -0.04 2.12 2.20 1oxhB1 VAL 345 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 1oxhB1 VAL 345 HG23 -0.00 0.03 -0.15 -0.04 0.95 0.78 1oxhB1 GLU 346 H 0.05 0.51 -0.25 -0.55 8.60 8.37 1oxhB1 GLU 346 HA 0.10 0.02 0.41 -0.75 4.29 4.07 1oxhB1 GLU 346 HB2 0.06 0.02 0.04 -0.04 2.09 2.16 1oxhB1 GLU 346 HB3 0.05 0.02 -0.01 -0.04 1.99 2.02 1oxhB1 GLU 346 HG2 0.07 -0.05 -0.00 -0.04 2.34 2.32 1oxhB1 GLU 346 HG3 0.08 -0.06 -0.04 -0.04 2.34 2.29 1oxhB1 ALA 347 H 0.02 0.42 -0.37 -0.55 8.40 7.92 1oxhB1 ALA 347 HA -0.12 0.02 0.35 -0.75 4.34 3.83 1oxhB1 ALA 347 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 1oxhB1 ILE 348 H -0.12 0.36 -0.30 -0.55 8.25 7.64 1oxhB1 ILE 348 HA -0.44 0.05 0.39 -0.75 4.18 3.42 1oxhB1 ILE 348 HB -0.26 0.17 0.14 -0.04 1.89 1.89 1oxhB1 ILE 348 HG12 -0.69 -0.00 -0.06 -0.04 1.49 0.71 1oxhB1 ILE 348 HG13 -0.24 0.11 0.01 -0.04 1.21 1.04 1oxhB1 ILE 348 HG23 -0.55 -0.01 -0.19 -0.04 0.93 0.14 1oxhB1 ILE 348 HD13 -0.23 -0.04 -0.07 -0.04 0.88 0.50 1oxhB1 VAL 349 H 0.10 0.47 -0.09 -0.55 8.24 8.16 1oxhB1 VAL 349 HA 0.34 0.02 0.34 -0.75 4.13 4.08 1oxhB1 VAL 349 HB 0.13 0.14 0.14 -0.04 2.12 2.49 1oxhB1 VAL 349 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.93 1oxhB1 VAL 349 HG23 0.25 0.05 0.01 -0.04 0.95 1.21 1oxhB1 THR 350 H -0.03 0.45 -0.36 -0.55 8.28 7.80 1oxhB1 THR 350 HA 0.23 0.04 0.23 -0.75 4.39 4.13 1oxhB1 THR 350 HB -0.50 0.11 0.06 -0.04 4.32 3.94 1oxhB1 THR 350 HG23 -0.03 -0.01 -0.24 -0.04 1.22 0.91 1oxhB1 ILE 351 H -0.26 0.53 -0.15 -0.55 8.25 7.82 1oxhB1 ILE 351 HA -0.15 0.03 0.37 -0.75 4.18 3.68 1oxhB1 ILE 351 HB -0.23 0.03 0.13 -0.04 1.89 1.79 1oxhB1 ILE 351 HG12 -0.25 -0.04 -0.06 -0.04 1.49 1.10 1oxhB1 ILE 351 HG13 -0.58 0.20 0.04 -0.04 1.21 0.83 1oxhB1 ILE 351 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.71 1oxhB1 ILE 351 HD13 -0.07 -0.04 -0.15 -0.04 0.88 0.57 1oxhB1 GLU 352 H -0.02 0.66 -0.11 -0.55 8.60 8.57 1oxhB1 GLU 352 HA -0.10 0.02 0.49 -0.75 4.29 3.95 1oxhB1 GLU 352 HB2 0.29 0.13 0.12 -0.04 2.09 2.59 1oxhB1 GLU 352 HB3 -0.28 -0.05 -0.02 -0.04 1.99 1.60 1oxhB1 GLU 352 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1oxhB1 GLU 352 HG3 0.31 -0.08 -0.06 -0.04 2.34 2.47 1oxhB1 ALA 353 H 0.15 0.57 -0.14 -0.55 8.40 8.43 1oxhB1 ALA 353 HA 0.21 0.04 0.46 -0.75 4.34 4.29 1oxhB1 ALA 353 HB3 0.07 0.03 0.12 -0.04 1.41 1.58 1oxhB1 MET 354 H 0.02 0.40 -0.28 -0.55 8.47 8.06 1oxhB1 MET 354 HA 0.03 0.02 0.61 -0.75 4.52 4.42 1oxhB1 MET 354 HB2 0.00 0.13 0.15 -0.04 2.15 2.39 1oxhB1 MET 354 HB3 0.02 -0.02 0.11 -0.04 2.03 2.10 1oxhB1 MET 354 HG2 0.09 -0.02 -0.06 -0.04 2.63 2.59 1oxhB1 MET 354 HG3 0.06 0.13 -0.04 -0.04 2.56 2.68 1oxhB1 MET 354 HE3 0.03 -0.01 -0.20 -0.04 2.10 1.88 1oxhB1 ARG 355 H -0.08 0.30 -0.22 -0.55 8.46 7.90 1oxhB1 ARG 355 HA -0.08 0.11 0.63 -0.75 4.34 4.25 1oxhB1 ARG 355 HB2 -0.25 -0.01 0.17 -0.04 1.90 1.77 1oxhB1 ARG 355 HB3 -0.20 -0.06 0.09 -0.04 1.80 1.59 1oxhB1 ARG 355 HG2 -0.02 0.02 0.09 -0.04 1.67 1.72 1oxhB1 ARG 355 HG3 -0.03 0.18 0.12 -0.04 1.67 1.89 1oxhB1 ARG 355 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 1oxhB1 ARG 355 HD3 -0.02 -0.11 -0.03 -0.04 3.22 3.02 1oxhB1 HIS 356 H -0.16 0.55 0.03 -0.55 8.41 8.29 1oxhB1 HIS 356 HA -0.16 0.10 0.72 -0.75 4.63 4.53 1oxhB1 HIS 356 HB2 -0.33 0.08 0.00 -0.04 3.26 2.98 1oxhB1 HIS 356 HB3 -0.04 -0.04 -0.00 -0.04 3.20 3.07 1oxhB1 HIS 356 HD2 -1.85 0.10 -0.06 -0.04 6.97 5.11 1oxhB1 HIS 356 HE1 -0.29 -0.06 -0.04 -0.04 7.75 7.32 1oxhB1 ASN 357 H 0.03 0.23 -0.50 -0.55 8.53 7.75 1oxhB1 ASN 357 HA 0.07 0.08 0.40 -0.75 4.76 4.56 1oxhB1 ASN 357 HB2 0.08 0.03 0.24 -0.04 2.88 3.19 1oxhB1 ASN 357 HB3 0.06 -0.06 -0.07 -0.04 2.79 2.68 1oxhB1 ASN 357 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.86 1oxhB1 ASN 357 HD22 0.02 0.03 -0.22 -0.04 7.74 7.53 1oxhB1 PHE 358 H 0.15 0.46 0.05 -0.55 8.34 8.46 1oxhB1 PHE 358 HA 0.03 0.20 0.83 -0.75 4.62 4.92 1oxhB1 PHE 358 HB2 0.17 0.20 -0.61 -0.04 3.15 2.87 1oxhB1 PHE 358 HB3 0.39 -0.10 -0.18 -0.04 3.06 3.13 1oxhB1 PHE 358 HD2 0.06 0.03 -0.20 -0.04 7.28 7.13 1oxhB1 PHE 358 HE2 -0.07 -0.02 -0.22 -0.04 7.38 7.04 1oxhB1 PHE 358 HZ -0.03 -0.03 -0.12 -0.04 7.32 7.11 1oxhB1 VAL 359 H -0.48 0.54 0.22 -0.55 8.24 7.98 1oxhB1 VAL 359 HA -0.60 0.14 0.79 -0.75 4.13 3.71 1oxhB1 VAL 359 HB -0.35 -0.08 0.18 -0.04 2.12 1.83 1oxhB1 VAL 359 HG13 -0.29 0.01 -0.22 -0.04 0.97 0.43 1oxhB1 VAL 359 HG23 -0.33 0.01 -0.08 -0.04 0.95 0.51 1oxhB1 PRO 360 HA -0.31 0.05 0.43 -0.51 4.44 4.09 1oxhB1 PRO 360 HB2 -0.18 -0.04 -0.10 -0.04 2.28 1.92 1oxhB1 PRO 360 HB3 -0.45 0.07 0.04 -0.04 2.02 1.64 1oxhB1 PRO 360 HG2 -0.13 -0.06 0.01 -0.04 2.03 1.81 1oxhB1 PRO 360 HG3 -0.34 0.07 -0.05 -0.04 2.03 1.67 1oxhB1 PRO 360 HD2 -0.29 0.01 0.13 -0.04 3.68 3.49 1oxhB1 PRO 360 HD3 -0.16 0.42 0.25 -0.04 3.65 4.12 1oxhB1 MET 361 H -0.04 0.11 0.04 -0.55 8.47 8.03 1oxhB1 MET 361 HA -0.02 0.19 0.19 -0.75 4.52 4.13 1oxhB1 MET 361 HB2 0.05 -0.01 -0.32 -0.04 2.15 1.84 1oxhB1 MET 361 HB3 -0.01 -0.07 -0.50 -0.04 2.03 1.42 1oxhB1 MET 361 HG2 0.15 0.05 -0.11 -0.04 2.63 2.67 1oxhB1 MET 361 HG3 0.21 -0.10 -0.50 -0.04 2.56 2.13 1oxhB1 MET 361 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 1oxhB1 THR 362 H 0.10 0.64 0.25 -0.55 8.28 8.71 1oxhB1 THR 362 HA 0.16 0.09 0.81 -0.75 4.39 4.70 1oxhB1 THR 362 HB 0.14 0.07 0.24 -0.04 4.32 4.73 1oxhB1 THR 362 HG23 0.14 0.04 0.02 -0.04 1.22 1.38 1oxhB1 ALA 363 H -0.09 0.10 0.02 -0.55 8.40 7.88 1oxhB1 ALA 363 HA -0.13 0.10 0.38 -0.75 4.34 3.93 1oxhB1 ALA 363 HB3 -0.71 0.03 -0.04 -0.04 1.41 0.65 1oxhB1 GLY 364 H -0.11 0.16 0.13 -0.55 8.43 8.06 1oxhB1 GLY 364 HA2 -0.08 0.05 0.43 -0.51 4.01 3.90 1oxhB1 GLY 364 HA3 -0.08 0.15 0.37 -0.51 4.01 3.94 1oxhB1 THR 365 H -0.05 0.47 -0.67 -0.55 8.28 7.49 1oxhB1 THR 365 HA -0.11 -0.10 0.38 -0.75 4.39 3.82 1oxhB1 THR 365 HB -0.04 0.10 -0.03 -0.04 4.32 4.32 1oxhB1 THR 365 HG23 -0.28 -0.03 -0.32 -0.04 1.22 0.55 1oxhB1 SER 366 H -0.18 -0.05 0.20 -0.55 8.46 7.88 1oxhB1 SER 366 HA -0.14 0.21 0.82 -0.75 4.49 4.63 1oxhB1 SER 366 HB2 -0.03 0.00 0.05 -0.04 3.95 3.93 1oxhB1 SER 366 HB3 -0.05 0.10 -0.04 -0.04 3.93 3.90 1oxhB1 GLU 367 H -0.21 -0.01 0.13 -0.55 8.60 7.97 1oxhB1 GLU 367 HA -0.20 0.22 0.73 -0.75 4.29 4.28 1oxhB1 GLU 367 HB2 -0.07 0.02 -0.15 -0.04 2.09 1.85 1oxhB1 GLU 367 HB3 -0.08 -0.11 0.07 -0.04 1.99 1.83 1oxhB1 GLU 367 HG2 -0.05 0.15 -0.04 -0.04 2.34 2.36 1oxhB1 GLU 367 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 1oxhB1 VAL 368 H -0.12 0.22 0.06 -0.55 8.24 7.85 1oxhB1 VAL 368 HA -0.07 0.09 0.42 -0.75 4.13 3.81 1oxhB1 VAL 368 HB -0.00 0.06 0.07 -0.04 2.12 2.22 1oxhB1 VAL 368 HG13 0.02 0.08 0.02 -0.04 0.97 1.05 1oxhB1 VAL 368 HG23 -0.07 -0.00 -0.12 -0.04 0.95 0.72 1oxhB1 SER 369 H -0.08 0.39 0.18 -0.55 8.46 8.40 1oxhB1 SER 369 HA -0.20 0.04 0.59 -0.75 4.49 4.16 1oxhB1 SER 369 HB2 -0.41 -0.01 0.09 -0.04 3.95 3.57 1oxhB1 SER 369 HB3 -1.12 -0.12 0.02 -0.04 3.93 2.68 1oxhB1 ASP 370 H -0.23 0.11 0.19 -0.55 8.40 7.91 1oxhB1 ASP 370 HA -0.08 0.18 0.29 -0.75 4.63 4.27 1oxhB1 ASP 370 HB2 -0.05 -0.06 0.15 -0.04 2.71 2.71 1oxhB1 ASP 370 HB3 -0.02 0.04 0.07 -0.04 2.70 2.76 1oxhB1 TYR 371 H -0.67 -0.02 -0.23 -0.55 8.29 6.82 1oxhB1 TYR 371 HA 0.02 0.17 0.42 -0.75 4.56 4.42 1oxhB1 TYR 371 HB2 0.02 0.01 0.06 -0.04 3.06 3.10 1oxhB1 TYR 371 HB3 0.01 -0.00 0.03 -0.04 2.98 2.98 1oxhB1 TYR 371 HD2 0.02 0.03 -0.18 -0.04 7.15 6.98 1oxhB1 TYR 371 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1oxhB1 ILE 372 H -0.17 0.37 -0.37 -0.55 8.25 7.53 1oxhB1 ILE 372 HA 0.18 -0.04 0.50 -0.75 4.18 4.06 1oxhB1 ILE 372 HB -0.00 0.20 0.12 -0.04 1.89 2.17 1oxhB1 ILE 372 HG12 0.28 0.02 -0.04 -0.04 1.49 1.71 1oxhB1 ILE 372 HG13 0.01 -0.09 -0.07 -0.04 1.21 1.02 1oxhB1 ILE 372 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.89 1oxhB1 ILE 372 HD13 0.24 -0.02 -0.02 -0.04 0.88 1.04 1oxhB1 GLU 373 H 0.09 0.01 0.16 -0.55 8.60 8.31 1oxhB1 GLU 373 HA 0.03 0.24 0.54 -0.75 4.29 4.35 1oxhB1 GLU 373 HB2 0.05 -0.06 -0.02 -0.04 2.09 2.02 1oxhB1 GLU 373 HB3 0.03 -0.01 0.01 -0.04 1.99 1.99 1oxhB1 GLU 373 HG2 0.04 0.05 -0.12 -0.04 2.34 2.27 1oxhB1 GLU 373 HG3 0.07 0.17 -0.10 -0.04 2.34 2.44 1oxhB1 ALA 374 H 0.04 -0.14 -0.02 -0.55 8.40 7.74 1oxhB1 ALA 374 HA 0.00 0.15 0.46 -0.75 4.34 4.20 1oxhB1 ALA 374 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1oxhB1 ASN 375 H -0.02 0.23 -0.05 -0.55 8.53 8.14 1oxhB1 ASN 375 HA -0.03 0.09 0.57 -0.75 4.76 4.64 1oxhB1 ASN 375 HB2 -0.02 0.31 0.09 -0.04 2.88 3.23 1oxhB1 ASN 375 HB3 -0.02 0.23 -0.12 -0.04 2.79 2.84 1oxhB1 ASN 375 HD21 -0.03 -0.11 -0.02 -0.04 7.03 6.83 1oxhB1 ASN 375 HD22 -0.01 0.50 -0.10 -0.04 7.74 8.09 1oxhB1 VAL 376 H -0.08 0.39 0.00 -0.55 8.24 8.01 1oxhB1 VAL 376 HA -0.21 0.12 0.47 -0.75 4.13 3.76 1oxhB1 VAL 376 HB -0.04 0.02 0.07 -0.04 2.12 2.12 1oxhB1 VAL 376 HG13 -0.06 -0.02 -0.30 -0.04 0.97 0.54 1oxhB1 VAL 376 HG23 -0.76 -0.02 -0.15 -0.04 0.95 -0.03 1oxhB1 VAL 377 H -0.04 0.60 0.38 -0.55 8.24 8.63 1oxhB1 VAL 377 HA -0.12 0.10 0.56 -0.75 4.13 3.92 1oxhB1 VAL 377 HB -0.02 -0.04 0.09 -0.04 2.12 2.10 1oxhB1 VAL 377 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 1oxhB1 VAL 377 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 1oxhB1 TYR 378 H -0.31 0.32 0.28 -0.55 8.29 8.03 1oxhB1 TYR 378 HA -0.02 -0.00 0.54 -0.75 4.56 4.33 1oxhB1 TYR 378 HB2 -0.02 0.15 0.15 -0.04 3.06 3.30 1oxhB1 TYR 378 HB3 -0.01 -0.05 -0.12 -0.04 2.98 2.76 1oxhB1 TYR 378 HD2 -0.03 0.04 -0.22 -0.04 7.15 6.90 1oxhB1 TYR 378 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.77 1oxhB1 GLY 379 H 0.21 0.27 0.08 -0.55 8.43 8.44 1oxhB1 GLY 379 HA2 0.09 -0.00 0.41 -0.51 4.01 4.00 1oxhB1 GLY 379 HA3 0.02 0.12 0.70 -0.51 4.01 4.34 1oxhB1 GLN 380 H -0.05 0.57 -0.55 -0.55 8.47 7.89 1oxhB1 GLN 380 HA 0.02 0.04 0.49 -0.75 4.36 4.16 1oxhB1 GLN 380 HB2 -0.02 0.08 -0.08 -0.04 2.15 2.09 1oxhB1 GLN 380 HB3 0.04 -0.01 0.05 -0.04 2.02 2.05 1oxhB1 GLN 380 HG2 0.01 0.21 -0.19 -0.04 2.40 2.39 1oxhB1 GLN 380 HG3 -0.01 -0.13 -0.55 -0.04 2.39 1.66 1oxhB1 GLN 380 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 1oxhB1 GLN 380 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1oxhB1 GLY 381 H 0.02 0.08 0.07 -0.55 8.43 8.06 1oxhB1 GLY 381 HA2 -0.31 0.13 0.31 -0.51 4.01 3.63 1oxhB1 GLY 381 HA3 -0.60 0.03 0.31 -0.51 4.01 3.24 1oxhB1 LEU 382 H -0.81 0.35 0.23 -0.55 8.37 7.60 1oxhB1 LEU 382 HA -0.07 0.16 0.94 -0.75 4.35 4.62 1oxhB1 LEU 382 HB2 -0.21 -0.06 0.07 -0.04 1.64 1.40 1oxhB1 LEU 382 HB3 -0.09 0.09 -0.18 -0.04 1.64 1.42 1oxhB1 LEU 382 HG -0.12 -0.01 -0.13 -0.04 1.64 1.34 1oxhB1 LEU 382 HD13 -0.06 0.00 -0.03 -0.04 0.93 0.81 1oxhB1 LEU 382 HD23 -0.07 0.06 -0.04 -0.04 0.89 0.80 1oxhB1 GLU 383 H 0.09 0.12 0.17 -0.55 8.60 8.44 1oxhB1 GLU 383 HA 0.33 0.28 0.76 -0.75 4.29 4.91 1oxhB1 GLU 383 HB2 0.11 -0.08 0.17 -0.04 2.09 2.26 1oxhB1 GLU 383 HB3 0.11 0.02 0.03 -0.04 1.99 2.11 1oxhB1 GLU 383 HG2 0.15 0.12 0.07 -0.04 2.34 2.63 1oxhB1 GLU 383 HG3 0.40 -0.04 -0.04 -0.04 2.34 2.62 1oxhB1 LYS 384 H 0.11 0.52 0.04 -0.55 8.42 8.54 1oxhB1 LYS 384 HA 0.04 -0.04 0.22 -0.75 4.32 3.79 1oxhB1 LYS 384 HB2 0.03 -0.01 0.12 -0.04 1.87 1.96 1oxhB1 LYS 384 HB3 0.02 0.21 0.11 -0.04 1.79 2.08 1oxhB1 LYS 384 HG2 -0.03 -0.06 -0.39 -0.04 1.46 0.94 1oxhB1 LYS 384 HG3 0.01 0.02 -0.42 -0.04 1.46 1.02 1oxhB1 LYS 384 HD2 -0.00 -0.06 -0.07 -0.04 1.69 1.52 1oxhB1 LYS 384 HD3 0.00 0.02 -0.05 -0.04 1.68 1.61 1oxhB1 LYS 384 HE2 0.05 0.17 0.03 -0.04 2.99 3.20 1oxhB1 LYS 384 HE3 0.03 -0.09 0.04 -0.04 2.99 2.92 1oxhB1 GLU 385 H 0.03 0.08 0.12 -0.55 8.60 8.29 1oxhB1 GLU 385 HA 0.03 0.09 0.65 -0.75 4.29 4.31 1oxhB1 GLU 385 HB2 0.03 -0.00 0.12 -0.04 2.09 2.20 1oxhB1 GLU 385 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1oxhB1 GLU 385 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1oxhB1 GLU 385 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 1oxhB1 ILE 386 H 0.03 0.20 0.08 -0.55 8.25 8.02 1oxhB1 ILE 386 HA 0.08 0.18 0.80 -0.75 4.18 4.50 1oxhB1 ILE 386 HB 0.06 -0.00 0.15 -0.04 1.89 2.05 1oxhB1 ILE 386 HG12 0.05 0.13 -0.42 -0.04 1.49 1.21 1oxhB1 ILE 386 HG13 0.04 0.10 -0.36 -0.04 1.21 0.95 1oxhB1 ILE 386 HG23 0.17 -0.03 -0.23 -0.04 0.93 0.79 1oxhB1 ILE 386 HD13 -0.05 0.00 -0.35 -0.04 0.88 0.44 1oxhB1 PRO 387 HA -0.07 0.07 0.59 -0.51 4.44 4.52 1oxhB1 PRO 387 HB2 0.21 0.09 0.05 -0.04 2.28 2.58 1oxhB1 PRO 387 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1oxhB1 PRO 387 HG2 0.08 0.05 0.03 -0.04 2.03 2.15 1oxhB1 PRO 387 HG3 0.03 -0.01 -0.01 -0.04 2.03 2.00 1oxhB1 PRO 387 HD2 0.12 0.17 0.17 -0.04 3.68 4.09 1oxhB1 PRO 387 HD3 0.06 0.20 -0.46 -0.04 3.65 3.40 1oxhB1 TYR 388 H 0.20 0.22 0.03 -0.55 8.29 8.19 1oxhB1 TYR 388 HA 0.11 0.24 0.83 -0.75 4.56 4.98 1oxhB1 TYR 388 HB2 0.06 0.28 0.07 -0.04 3.06 3.44 1oxhB1 TYR 388 HB3 0.07 -0.04 -0.03 -0.04 2.98 2.94 1oxhB1 TYR 388 HD2 0.05 0.00 -0.14 -0.04 7.15 7.03 1oxhB1 TYR 388 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 1oxhB1 ALA 389 H 0.29 0.60 0.37 -0.55 8.40 9.11 1oxhB1 ALA 389 HA 0.17 0.10 0.88 -0.75 4.34 4.74 1oxhB1 ALA 389 HB3 0.21 0.01 -0.08 -0.04 1.41 1.52 1oxhB1 ILE 390 H 0.03 0.60 0.42 -0.55 8.25 8.75 1oxhB1 ILE 390 HA 0.18 0.34 0.99 -0.75 4.18 4.94 1oxhB1 ILE 390 HB 0.04 -0.05 0.01 -0.04 1.89 1.84 1oxhB1 ILE 390 HG12 0.01 0.13 0.06 -0.04 1.49 1.64 1oxhB1 ILE 390 HG13 -0.01 -0.12 -0.22 -0.04 1.21 0.82 1oxhB1 ILE 390 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.70 1oxhB1 ILE 390 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1oxhB1 SER 391 H 0.12 0.49 0.34 -0.55 8.46 8.86 1oxhB1 SER 391 HA -0.01 0.32 1.06 -0.75 4.49 5.11 1oxhB1 SER 391 HB2 0.17 0.06 -0.11 -0.04 3.95 4.02 1oxhB1 SER 391 HB3 0.24 -0.08 0.06 -0.04 3.93 4.11 1oxhB1 ASN 392 H -0.05 0.62 0.24 -0.55 8.53 8.80 1oxhB1 ASN 392 HA -0.14 0.23 0.90 -0.75 4.76 4.99 1oxhB1 ASN 392 HB2 -0.17 -0.23 0.02 -0.04 2.88 2.47 1oxhB1 ASN 392 HB3 -0.75 -0.06 -0.07 -0.04 2.79 1.87 1oxhB1 ASN 392 HD21 0.13 0.12 -0.14 -0.04 7.03 7.11 1oxhB1 ASN 392 HD22 0.16 -0.20 -0.08 -0.04 7.74 7.58 1oxhB1 THR 393 H -0.36 0.64 0.36 -0.55 8.28 8.37 1oxhB1 THR 393 HA -0.40 0.03 0.48 -0.75 4.39 3.74 1oxhB1 THR 393 HB -0.10 0.02 -0.06 -0.04 4.32 4.13 1oxhB1 THR 393 HG23 0.01 -0.01 -0.18 -0.04 1.22 0.99 1oxhB1 PHE 394 H -1.92 0.13 0.01 -0.55 8.34 6.01 1oxhB1 PHE 394 HA -0.18 0.39 0.91 -0.75 4.62 4.97 1oxhB1 PHE 394 HB2 -0.29 -0.07 0.13 -0.04 3.15 2.88 1oxhB1 PHE 394 HB3 -0.15 0.02 -0.06 -0.04 3.06 2.82 1oxhB1 PHE 394 HD2 -0.05 0.01 0.01 -0.04 7.28 7.21 1oxhB1 PHE 394 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1oxhB1 PHE 394 HZ 0.01 0.12 -0.09 -0.04 7.32 7.31 1oxhB1 GLY 395 H 0.08 0.59 0.13 -0.55 8.43 8.68 1oxhB1 GLY 395 HA2 0.13 0.03 0.37 -0.51 4.01 4.02 1oxhB1 GLY 395 HA3 0.19 -0.02 0.34 -0.51 4.01 4.01 1oxhB1 PHE 396 H 0.40 0.03 0.20 -0.55 8.34 8.41 1oxhB1 PHE 396 HA 0.12 0.10 0.60 -0.75 4.62 4.69 1oxhB1 PHE 396 HB2 0.18 -0.13 0.19 -0.04 3.15 3.35 1oxhB1 PHE 396 HB3 0.13 0.17 0.09 -0.04 3.06 3.41 1oxhB1 PHE 396 HD2 0.17 -0.04 0.14 -0.04 7.28 7.51 1oxhB1 PHE 396 HE2 0.18 0.10 0.04 -0.04 7.38 7.67 1oxhB1 PHE 396 HZ 0.26 0.03 0.02 -0.04 7.32 7.60 1oxhB1 GLY 397 H 0.12 0.40 0.29 -0.55 8.43 8.69 1oxhB1 GLY 397 HA2 0.01 0.04 0.40 -0.51 4.01 3.96 1oxhB1 GLY 397 HA3 0.04 0.13 0.69 -0.51 4.01 4.36 1oxhB1 GLY 398 H -0.06 0.33 0.04 -0.55 8.43 8.20 1oxhB1 GLY 398 HA2 -0.05 -0.02 0.30 -0.51 4.01 3.73 1oxhB1 GLY 398 HA3 -0.12 -0.00 0.63 -0.51 4.01 4.01 1oxhB1 HIS 399 H -0.13 0.19 -0.23 -0.55 8.41 7.70 1oxhB1 HIS 399 HA 0.05 0.23 0.39 -0.75 4.63 4.55 1oxhB1 HIS 399 HB2 0.06 -0.18 0.07 -0.04 3.26 3.18 1oxhB1 HIS 399 HB3 0.06 0.07 -0.07 -0.04 3.20 3.22 1oxhB1 HIS 399 HD2 0.09 0.12 -0.24 -0.04 6.97 6.90 1oxhB1 HIS 399 HE1 0.04 0.06 -0.04 -0.04 7.75 7.77 1oxhB1 ASN 400 H 0.10 0.78 0.40 -0.55 8.53 9.26 1oxhB1 ASN 400 HA 0.28 0.16 1.03 -0.75 4.76 5.48 1oxhB1 ASN 400 HB2 0.08 -0.08 0.02 -0.04 2.88 2.85 1oxhB1 ASN 400 HB3 0.24 0.04 -0.03 -0.04 2.79 3.00 1oxhB1 ASN 400 HD21 -0.12 -0.13 -0.24 -0.04 7.03 6.50 1oxhB1 ASN 400 HD22 0.24 0.07 -0.17 -0.04 7.74 7.84 1oxhB1 ALA 401 H 0.07 0.53 0.35 -0.55 8.40 8.80 1oxhB1 ALA 401 HA 0.10 0.39 0.82 -0.75 4.34 4.90 1oxhB1 ALA 401 HB3 0.14 -0.03 -0.04 -0.04 1.41 1.44 1oxhB1 VAL 402 H 0.11 0.56 0.27 -0.55 8.24 8.64 1oxhB1 VAL 402 HA 0.02 0.27 1.15 -0.75 4.13 4.81 1oxhB1 VAL 402 HB 0.05 0.04 -0.07 -0.04 2.12 2.10 1oxhB1 VAL 402 HG13 0.03 0.02 -0.23 -0.04 0.97 0.74 1oxhB1 VAL 402 HG23 0.10 -0.04 -0.31 -0.04 0.95 0.66 1oxhB1 LEU 403 H 0.01 0.49 0.32 -0.55 8.37 8.64 1oxhB1 LEU 403 HA -0.14 0.30 1.08 -0.75 4.35 4.84 1oxhB1 LEU 403 HB2 -0.06 -0.04 0.15 -0.04 1.64 1.65 1oxhB1 LEU 403 HB3 -0.76 0.07 -0.03 -0.04 1.64 0.89 1oxhB1 LEU 403 HG -0.02 -0.13 -0.18 -0.04 1.64 1.26 1oxhB1 LEU 403 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 1oxhB1 LEU 403 HD23 -0.24 0.05 -0.03 -0.04 0.89 0.63 1oxhB1 ALA 404 H -0.33 0.71 0.36 -0.55 8.40 8.59 1oxhB1 ALA 404 HA -0.05 0.31 1.19 -0.75 4.34 5.04 1oxhB1 ALA 404 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 1oxhB1 PHE 405 H 0.26 0.78 0.41 -0.55 8.34 9.24 1oxhB1 PHE 405 HA 0.00 0.15 1.20 -0.75 4.62 5.22 1oxhB1 PHE 405 HB2 0.05 -0.03 -0.07 -0.04 3.15 3.07 1oxhB1 PHE 405 HB3 0.02 0.07 -0.02 -0.04 3.06 3.09 1oxhB1 PHE 405 HD2 0.00 0.08 -0.19 -0.04 7.28 7.13 1oxhB1 PHE 405 HE2 -0.02 -0.04 -0.14 -0.04 7.38 7.14 1oxhB1 PHE 405 HZ -0.03 -0.08 -0.08 -0.04 7.32 7.09 1oxhB1 LYS 406 H 0.16 0.72 0.40 -0.55 8.42 9.16 1oxhB1 LYS 406 HA -0.26 0.22 1.07 -0.75 4.32 4.60 1oxhB1 LYS 406 HB2 0.10 -0.05 -0.00 -0.04 1.87 1.87 1oxhB1 LYS 406 HB3 0.07 -0.09 0.10 -0.04 1.79 1.83 1oxhB1 LYS 406 HG2 -0.22 0.31 -0.09 -0.04 1.46 1.42 1oxhB1 LYS 406 HG3 -0.98 0.03 0.11 -0.04 1.46 0.57 1oxhB1 LYS 406 HD2 0.14 0.00 -0.01 -0.04 1.69 1.78 1oxhB1 LYS 406 HD3 0.10 -0.08 -0.03 -0.04 1.68 1.63 1oxhB1 LYS 406 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 1oxhB1 LYS 406 HE3 -0.07 0.05 0.02 -0.04 2.99 2.94 1oxhB1 ARG 407 H -0.22 0.65 0.27 -0.55 8.46 8.61 1oxhB1 ARG 407 HA 0.05 0.00 0.47 -0.75 4.34 4.11 1oxhB1 ARG 407 HB2 -0.04 0.18 0.23 -0.04 1.90 2.24 1oxhB1 ARG 407 HB3 -0.10 -0.07 0.20 -0.04 1.80 1.78 1oxhB1 ARG 407 HG2 -0.02 0.06 -0.13 -0.04 1.67 1.55 1oxhB1 ARG 407 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1oxhB1 ARG 407 HD2 -0.02 0.08 0.02 -0.04 3.22 3.26 1oxhB1 ARG 407 HD3 -0.01 0.12 -0.03 -0.04 3.22 3.27 1oxhB1 TRP 408 H 0.21 0.23 0.17 -0.55 7.97 8.03 1oxhB1 TRP 408 HA -0.04 0.09 0.84 -0.75 4.62 4.76 1oxhB1 TRP 408 HB2 -0.01 -0.12 -0.21 -0.04 3.23 2.84 1oxhB1 TRP 408 HB3 -0.03 0.15 -0.14 -0.04 3.23 3.17 1oxhB1 TRP 408 HD1 -0.03 0.13 -0.11 -0.04 7.22 7.17 1oxhB1 TRP 408 HE1 -0.02 0.01 -0.01 -0.04 10.20 10.14 1oxhB1 TRP 408 HE3 -0.01 0.06 -0.09 -0.04 7.59 7.51 1oxhB1 TRP 408 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1oxhB1 TRP 408 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.05 1oxhB1 TRP 408 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.11 1oxhB1 GLU 409 H -1.08 0.08 0.03 -0.55 8.60 7.08 1oxhB1 GLU 409 HA -0.34 0.20 0.47 -0.75 4.29 3.87 1oxhB1 GLU 409 HB2 -0.26 -0.02 0.04 -0.04 2.09 1.81 1oxhB1 GLU 409 HB3 -0.20 0.09 -0.07 -0.04 1.99 1.77 1oxhB1 GLU 409 HG2 -0.41 -0.01 -0.01 -0.04 2.34 1.87 1oxhB1 GLU 409 HG3 -0.24 -0.02 -0.02 -0.04 2.34 2.02