============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 5 1.040 -7.816 -8.048 6.345 -99.200 -91.000 TRP6 5 1.020 -7.307 -6.124 5.072 -99.200 -91.000 TYR 11 0.840 3.961 -8.327 -11.653 -99.200 -91.000 HIS 23 0.900 -17.253 -17.240 0.377 -99.200 -91.000 PHE 32 1.000 1.921 -10.075 1.318 -99.200 -91.000 TYR 36 0.840 4.499 -1.038 -7.571 -99.200 -91.000 HIS 37 0.900 6.488 -4.570 -14.208 -99.200 -91.000 PHE 71 1.000 2.169 -1.581 -3.215 -99.200 -91.000 PHE 75 1.000 3.703 3.762 -4.768 -99.200 -91.000 TYR 83 0.840 17.265 5.981 8.646 -99.200 -91.000 TYR 84 0.840 9.990 9.285 10.125 -99.200 -91.000 TRP 99 1.040 0.009 14.723 3.927 -99.200 -91.000 TRP6 99 1.020 0.870 15.069 1.758 -99.200 -91.000 HIS 108 0.900 0.013 5.165 -7.080 -99.200 -91.000 PHE 114 1.000 -2.751 -4.600 6.979 -99.200 -91.000 PHE 122 1.000 16.052 1.621 17.679 -99.200 -91.000 PHE 132 1.000 7.322 5.684 14.024 -99.200 -91.000 HIS 142 0.900 10.439 11.346 17.381 -99.200 -91.000 PHE 146 1.000 4.316 6.935 9.556 -99.200 -91.000 HIS 161 0.900 4.209 -6.104 14.677 -99.200 -91.000 PHE 162 1.000 -2.523 -4.970 23.166 -99.200 -91.000 HIS 165 0.900 7.616 -9.391 17.551 -99.200 -91.000 HIS 173 0.900 16.441 -22.657 18.552 -99.200 -91.000 TYR 178 0.840 6.715 -19.223 24.916 -99.200 -91.000 PHE 191 1.000 1.289 -1.599 21.146 -99.200 -91.000 HIS 207 0.900 1.937 -16.665 16.492 -99.200 -91.000 TYR 210 0.840 3.985 -10.479 25.041 -99.200 -91.000 HIS 212 0.900 7.436 -14.048 34.382 -99.200 -91.000 TYR 213 0.840 2.365 -9.057 31.588 -99.200 -91.000 TYR 223 0.840 -3.988 -11.037 30.524 -99.200 -91.000 TRP 224 1.040 -1.487 -10.935 26.159 -99.200 -91.000 TRP6 224 1.020 -0.637 -9.044 27.299 -99.200 -91.000 PHE 235 1.000 -8.405 -0.888 19.149 -99.200 -91.000 PHE 240 1.000 -6.569 -5.124 10.614 -99.200 -91.000 HIS 260 0.900 -14.883 -21.261 15.993 -99.200 -91.000 PHE 303 1.000 -5.068 12.078 -2.350 -99.200 -91.000 TYR 305 0.840 2.505 9.520 -7.461 -99.200 -91.000 TRP 314 1.040 4.251 13.880 -3.605 -99.200 -91.000 TRP6 314 1.020 5.830 14.317 -5.308 -99.200 -91.000 PHE 328 1.000 20.191 10.464 10.804 -99.200 -91.000 HIS 331 0.900 22.983 1.551 -1.020 -99.200 -91.000 HIS 332 0.900 20.963 6.226 0.316 -99.200 -91.000 HIS 333 0.900 26.167 8.651 5.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oxnA1 MET 1 HA -0.05 0.12 0.33 -0.75 4.52 4.16 2oxnA1 MET 1 HB2 -0.03 -0.12 0.04 -0.04 2.15 2.00 2oxnA1 MET 1 HB3 -0.05 0.05 -0.07 -0.04 2.03 1.91 2oxnA1 MET 1 HG2 -0.12 0.10 0.14 -0.04 2.63 2.71 2oxnA1 MET 1 HG3 -0.06 0.11 0.00 -0.04 2.56 2.58 2oxnA1 MET 1 HE3 -0.05 -0.03 -0.28 -0.04 2.10 1.70 2oxnA1 GLY 2 H -0.03 0.52 -0.14 -0.55 8.43 8.24 2oxnA1 GLY 2 HA2 0.02 0.08 0.86 -0.51 4.01 4.46 2oxnA1 GLY 2 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 2oxnA1 PRO 3 HA 0.09 0.14 0.47 -0.51 4.44 4.63 2oxnA1 PRO 3 HB2 0.10 -0.17 0.01 -0.04 2.28 2.18 2oxnA1 PRO 3 HB3 0.08 0.17 0.10 -0.04 2.02 2.33 2oxnA1 PRO 3 HG2 0.06 -0.05 0.06 -0.04 2.03 2.06 2oxnA1 PRO 3 HG3 0.07 0.02 0.05 -0.04 2.03 2.12 2oxnA1 PRO 3 HD2 0.05 0.10 0.36 -0.04 3.68 4.15 2oxnA1 PRO 3 HD3 0.05 0.25 0.19 -0.04 3.65 4.10 2oxnA1 LEU 4 H 0.02 0.69 -0.07 -0.55 8.37 8.46 2oxnA1 LEU 4 HA 0.14 0.14 0.54 -0.75 4.35 4.41 2oxnA1 LEU 4 HB2 0.05 -0.01 -0.06 -0.04 1.64 1.58 2oxnA1 LEU 4 HB3 0.02 0.08 -0.07 -0.04 1.64 1.62 2oxnA1 LEU 4 HG 0.06 -0.06 -0.53 -0.04 1.64 1.07 2oxnA1 LEU 4 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 2oxnA1 LEU 4 HD23 0.00 -0.03 -0.12 -0.04 0.89 0.70 2oxnA1 TRP 5 H 0.38 0.82 0.46 -0.55 7.97 9.09 2oxnA1 TRP 5 HA 0.04 0.29 0.91 -0.75 4.62 5.11 2oxnA1 TRP 5 HB2 -0.01 -0.07 0.15 -0.04 3.23 3.26 2oxnA1 TRP 5 HB3 0.00 -0.07 -0.12 -0.04 3.23 2.99 2oxnA1 TRP 5 HD1 0.11 0.11 -0.16 -0.04 7.22 7.23 2oxnA1 TRP 5 HE1 0.40 0.04 -0.21 -0.04 10.20 10.38 2oxnA1 TRP 5 HE3 0.06 -0.07 -0.61 -0.04 7.59 6.94 2oxnA1 TRP 5 HZ2 0.22 0.06 -0.21 -0.04 7.44 7.47 2oxnA1 TRP 5 HZ3 0.02 0.01 -0.27 -0.04 7.13 6.84 2oxnA1 TRP 5 HH2 -0.07 0.02 -0.29 -0.04 7.19 6.81 2oxnA1 LEU 6 H 0.15 0.59 0.30 -0.55 8.37 8.87 2oxnA1 LEU 6 HA 0.15 0.23 0.78 -0.75 4.35 4.75 2oxnA1 LEU 6 HB2 0.07 -0.13 0.24 -0.04 1.64 1.78 2oxnA1 LEU 6 HB3 0.07 0.01 0.02 -0.04 1.64 1.70 2oxnA1 LEU 6 HG 0.04 0.09 -0.05 -0.04 1.64 1.68 2oxnA1 LEU 6 HD13 0.06 0.02 -0.16 -0.04 0.93 0.80 2oxnA1 LEU 6 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 2oxnA1 ASP 7 H 0.11 0.14 0.25 -0.55 8.40 8.36 2oxnA1 ASP 7 HA 0.16 0.27 0.89 -0.75 4.63 5.19 2oxnA1 ASP 7 HB2 0.30 0.03 0.22 -0.04 2.71 3.21 2oxnA1 ASP 7 HB3 0.34 0.16 0.01 -0.04 2.70 3.17 2oxnA1 VAL 8 H 0.14 0.29 0.21 -0.55 8.24 8.34 2oxnA1 VAL 8 HA 0.06 0.13 0.86 -0.75 4.13 4.43 2oxnA1 VAL 8 HB 0.05 -0.15 0.12 -0.04 2.12 2.10 2oxnA1 VAL 8 HG13 0.06 0.04 -0.20 -0.04 0.97 0.82 2oxnA1 VAL 8 HG23 0.09 0.02 -0.13 -0.04 0.95 0.89 2oxnA1 ALA 9 H 0.03 0.09 0.16 -0.55 8.40 8.13 2oxnA1 ALA 9 HA 0.01 0.08 0.23 -0.75 4.34 3.90 2oxnA1 ALA 9 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 2oxnA1 GLY 10 H 0.01 0.05 -0.11 -0.55 8.43 7.83 2oxnA1 GLY 10 HA2 -0.18 0.41 0.86 -0.51 4.01 4.59 2oxnA1 GLY 10 HA3 -0.16 -0.11 0.25 -0.51 4.01 3.48 2oxnA1 TYR 11 H -0.17 0.08 0.14 -0.55 8.29 7.79 2oxnA1 TYR 11 HA 0.04 0.25 0.41 -0.75 4.56 4.50 2oxnA1 TYR 11 HB2 -0.02 -0.03 0.01 -0.04 3.06 2.98 2oxnA1 TYR 11 HB3 -0.01 -0.03 0.04 -0.04 2.98 2.93 2oxnA1 TYR 11 HD2 0.00 0.01 -0.29 -0.04 7.15 6.83 2oxnA1 TYR 11 HE2 0.07 0.06 -0.21 -0.04 6.85 6.72 2oxnA1 GLU 12 H 0.07 0.07 -0.05 -0.55 8.60 8.14 2oxnA1 GLU 12 HA 0.06 0.22 0.70 -0.75 4.29 4.51 2oxnA1 GLU 12 HB2 0.04 -0.08 -0.06 -0.04 2.09 1.96 2oxnA1 GLU 12 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 2oxnA1 GLU 12 HG2 0.04 0.11 0.01 -0.04 2.34 2.45 2oxnA1 GLU 12 HG3 0.08 -0.10 -0.35 -0.04 2.34 1.93 2oxnA1 LEU 13 H 0.03 0.20 0.10 -0.55 8.37 8.15 2oxnA1 LEU 13 HA 0.03 -0.00 0.57 -0.75 4.35 4.20 2oxnA1 LEU 13 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 2oxnA1 LEU 13 HB3 0.02 0.10 -0.10 -0.04 1.64 1.61 2oxnA1 LEU 13 HG 0.03 -0.04 -0.13 -0.04 1.64 1.45 2oxnA1 LEU 13 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2oxnA1 LEU 13 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 2oxnA1 SER 14 H 0.02 0.04 0.20 -0.55 8.46 8.17 2oxnA1 SER 14 HA 0.01 0.23 0.73 -0.75 4.49 4.71 2oxnA1 SER 14 HB2 0.01 -0.01 0.19 -0.04 3.95 4.09 2oxnA1 SER 14 HB3 0.01 0.10 0.14 -0.04 3.93 4.14 2oxnA1 ALA 15 H 0.01 0.18 0.15 -0.55 8.40 8.20 2oxnA1 ALA 15 HA 0.01 0.18 0.48 -0.75 4.34 4.26 2oxnA1 ALA 15 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2oxnA1 GLU 16 H 0.01 0.05 -0.09 -0.55 8.60 8.02 2oxnA1 GLU 16 HA 0.01 0.15 0.38 -0.75 4.29 4.08 2oxnA1 GLU 16 HB2 0.01 0.03 0.09 -0.04 2.09 2.17 2oxnA1 GLU 16 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 2oxnA1 GLU 16 HG2 0.01 0.03 -0.23 -0.04 2.34 2.10 2oxnA1 GLU 16 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 2oxnA1 ASP 17 H 0.02 -0.06 -0.30 -0.55 8.40 7.51 2oxnA1 ASP 17 HA 0.02 0.06 0.39 -0.75 4.63 4.35 2oxnA1 ASP 17 HB2 0.02 0.13 0.13 -0.04 2.71 2.95 2oxnA1 ASP 17 HB3 0.03 0.13 -0.03 -0.04 2.70 2.78 2oxnA1 ARG 18 H 0.02 0.40 -0.24 -0.55 8.46 8.09 2oxnA1 ARG 18 HA 0.02 0.07 0.29 -0.75 4.34 3.96 2oxnA1 ARG 18 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 2oxnA1 ARG 18 HB3 0.01 0.07 0.01 -0.04 1.80 1.84 2oxnA1 ARG 18 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 2oxnA1 ARG 18 HG3 0.01 0.05 -0.08 -0.04 1.67 1.61 2oxnA1 ARG 18 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 2oxnA1 ARG 18 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 2oxnA1 GLU 19 H 0.02 0.31 -0.23 -0.55 8.60 8.15 2oxnA1 GLU 19 HA 0.02 0.11 0.48 -0.75 4.29 4.15 2oxnA1 GLU 19 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2oxnA1 GLU 19 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 2oxnA1 GLU 19 HG2 0.04 0.01 -0.28 -0.04 2.34 2.07 2oxnA1 GLU 19 HG3 0.03 0.04 -0.06 -0.04 2.34 2.31 2oxnA1 ILE 20 H 0.03 0.49 -0.03 -0.55 8.25 8.19 2oxnA1 ILE 20 HA 0.05 0.01 0.43 -0.75 4.18 3.92 2oxnA1 ILE 20 HB 0.02 0.07 0.17 -0.04 1.89 2.11 2oxnA1 ILE 20 HG12 0.01 -0.12 -0.01 -0.04 1.49 1.32 2oxnA1 ILE 20 HG13 -0.00 0.00 0.03 -0.04 1.21 1.20 2oxnA1 ILE 20 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 2oxnA1 ILE 20 HD13 0.02 0.04 -0.00 -0.04 0.88 0.90 2oxnA1 LEU 21 H 0.03 0.41 -0.29 -0.55 8.37 7.96 2oxnA1 LEU 21 HA 0.02 -0.02 0.17 -0.75 4.35 3.77 2oxnA1 LEU 21 HB2 0.01 0.10 -0.07 -0.04 1.64 1.64 2oxnA1 LEU 21 HB3 0.00 0.06 -0.08 -0.04 1.64 1.58 2oxnA1 LEU 21 HG 0.02 0.08 -0.01 -0.04 1.64 1.69 2oxnA1 LEU 21 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2oxnA1 LEU 21 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2oxnA1 GLN 22 H 0.03 0.17 -0.50 -0.55 8.47 7.62 2oxnA1 GLN 22 HA 0.00 0.25 0.54 -0.75 4.36 4.41 2oxnA1 GLN 22 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 2oxnA1 GLN 22 HB3 -0.01 -0.12 0.04 -0.04 2.02 1.89 2oxnA1 GLN 22 HG2 0.00 0.31 0.10 -0.04 2.40 2.77 2oxnA1 GLN 22 HG3 0.01 0.09 0.12 -0.04 2.39 2.57 2oxnA1 GLN 22 HE21 -0.01 -0.14 0.01 -0.04 6.97 6.79 2oxnA1 GLN 22 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 2oxnA1 HIS 23 H 0.12 0.41 -0.32 -0.55 8.41 8.07 2oxnA1 HIS 23 HA -0.00 0.05 0.42 -0.75 4.63 4.35 2oxnA1 HIS 23 HB2 0.00 -0.02 0.16 -0.04 3.26 3.37 2oxnA1 HIS 23 HB3 -0.00 -0.01 0.18 -0.04 3.20 3.32 2oxnA1 HIS 23 HD2 0.00 -0.05 0.00 -0.04 6.97 6.88 2oxnA1 HIS 23 HE1 0.01 0.08 0.07 -0.04 7.75 7.86 2oxnA1 PRO 24 HA -0.01 0.24 0.39 -0.51 4.44 4.55 2oxnA1 PRO 24 HB2 -0.03 -0.00 -0.03 -0.04 2.28 2.17 2oxnA1 PRO 24 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 2oxnA1 PRO 24 HG2 -0.24 -0.03 0.09 -0.04 2.03 1.81 2oxnA1 PRO 24 HG3 -0.19 -0.00 0.09 -0.04 2.03 1.89 2oxnA1 PRO 24 HD2 -1.10 -0.01 0.25 -0.04 3.68 2.79 2oxnA1 PRO 24 HD3 -0.26 0.22 0.25 -0.04 3.65 3.82 2oxnA1 THR 25 H 0.61 0.03 -0.28 -0.55 8.28 8.09 2oxnA1 THR 25 HA 0.09 0.13 0.65 -0.75 4.39 4.51 2oxnA1 THR 25 HB 0.09 -0.04 0.06 -0.04 4.32 4.39 2oxnA1 THR 25 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 2oxnA1 VAL 26 H 0.12 0.41 -0.24 -0.55 8.24 7.98 2oxnA1 VAL 26 HA -0.02 -0.02 0.54 -0.75 4.13 3.87 2oxnA1 VAL 26 HB 0.02 0.35 0.09 -0.04 2.12 2.54 2oxnA1 VAL 26 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.71 2oxnA1 VAL 26 HG23 0.02 -0.06 -0.03 -0.04 0.95 0.83 2oxnA1 GLY 27 H -0.17 0.64 0.30 -0.55 8.43 8.65 2oxnA1 GLY 27 HA2 -0.16 0.16 0.89 -0.51 4.01 4.38 2oxnA1 GLY 27 HA3 -0.25 0.25 0.23 -0.51 4.01 3.73 2oxnA1 GLY 28 H -0.42 0.37 0.35 -0.55 8.43 8.18 2oxnA1 GLY 28 HA2 -0.53 0.24 0.78 -0.51 4.01 3.99 2oxnA1 GLY 28 HA3 -1.80 -0.05 0.22 -0.51 4.01 1.87 2oxnA1 VAL 29 H -0.07 0.73 0.36 -0.55 8.24 8.70 2oxnA1 VAL 29 HA 0.16 0.29 1.03 -0.75 4.13 4.85 2oxnA1 VAL 29 HB 0.08 0.01 0.18 -0.04 2.12 2.34 2oxnA1 VAL 29 HG13 0.11 -0.04 -0.19 -0.04 0.97 0.81 2oxnA1 VAL 29 HG23 0.02 0.00 -0.14 -0.04 0.95 0.80 2oxnA1 ILE 30 H 0.29 0.55 0.19 -0.55 8.25 8.73 2oxnA1 ILE 30 HA 0.19 0.22 0.87 -0.75 4.18 4.70 2oxnA1 ILE 30 HB 0.05 0.01 -0.11 -0.04 1.89 1.81 2oxnA1 ILE 30 HG12 -0.90 -0.04 -0.33 -0.04 1.49 0.19 2oxnA1 ILE 30 HG13 -0.21 0.06 -0.14 -0.04 1.21 0.88 2oxnA1 ILE 30 HG23 0.16 -0.01 -0.17 -0.04 0.93 0.87 2oxnA1 ILE 30 HD13 -0.39 -0.02 -0.15 -0.04 0.88 0.27 2oxnA1 LEU 31 H -0.04 0.77 0.33 -0.55 8.37 8.88 2oxnA1 LEU 31 HA 0.06 0.06 0.80 -0.75 4.35 4.51 2oxnA1 LEU 31 HB2 0.19 0.01 0.04 -0.04 1.64 1.84 2oxnA1 LEU 31 HB3 0.30 0.01 -0.00 -0.04 1.64 1.90 2oxnA1 LEU 31 HG 0.13 0.06 -0.08 -0.04 1.64 1.71 2oxnA1 LEU 31 HD13 0.19 0.01 -0.09 -0.04 0.93 1.01 2oxnA1 LEU 31 HD23 0.13 0.00 -0.08 -0.04 0.89 0.90 2oxnA1 PHE 32 H 0.22 0.17 0.17 -0.55 8.34 8.35 2oxnA1 PHE 32 HA 0.01 0.21 0.82 -0.75 4.62 4.90 2oxnA1 PHE 32 HB2 0.06 0.02 0.05 -0.04 3.15 3.24 2oxnA1 PHE 32 HB3 0.03 -0.08 0.17 -0.04 3.06 3.14 2oxnA1 PHE 32 HD2 0.01 0.01 -0.01 -0.04 7.28 7.25 2oxnA1 PHE 32 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 2oxnA1 PHE 32 HZ -0.06 -0.01 -0.12 -0.04 7.32 7.09 2oxnA1 GLY 33 H 0.23 0.18 0.17 -0.55 8.43 8.48 2oxnA1 GLY 33 HA2 0.29 0.23 0.45 -0.51 4.01 4.48 2oxnA1 GLY 33 HA3 0.17 0.09 0.40 -0.51 4.01 4.16 2oxnA1 ARG 34 H 0.21 0.02 -0.25 -0.55 8.46 7.89 2oxnA1 ARG 34 HA 0.16 0.13 0.45 -0.75 4.34 4.33 2oxnA1 ARG 34 HB2 -0.00 0.08 0.15 -0.04 1.90 2.08 2oxnA1 ARG 34 HB3 0.05 -0.04 0.10 -0.04 1.80 1.87 2oxnA1 ARG 34 HG2 0.15 -0.16 -0.03 -0.04 1.67 1.59 2oxnA1 ARG 34 HG3 0.13 0.10 -0.37 -0.04 1.67 1.49 2oxnA1 ARG 34 HD2 -0.01 0.23 0.08 -0.04 3.22 3.49 2oxnA1 ARG 34 HD3 -0.03 -0.07 0.03 -0.04 3.22 3.11 2oxnA1 ASN 35 H 0.29 0.35 -0.52 -0.55 8.53 8.11 2oxnA1 ASN 35 HA 0.23 0.22 0.54 -0.75 4.76 5.00 2oxnA1 ASN 35 HB2 0.27 0.05 0.05 -0.04 2.88 3.21 2oxnA1 ASN 35 HB3 0.19 0.04 0.13 -0.04 2.79 3.11 2oxnA1 ASN 35 HD21 0.13 0.24 -0.27 -0.04 7.03 7.09 2oxnA1 ASN 35 HD22 0.11 0.57 -0.04 -0.04 7.74 8.34 2oxnA1 TYR 36 H 0.41 0.53 -0.33 -0.55 8.29 8.35 2oxnA1 TYR 36 HA -0.03 0.08 0.90 -0.75 4.56 4.75 2oxnA1 TYR 36 HB2 -0.09 0.00 -0.20 -0.04 3.06 2.74 2oxnA1 TYR 36 HB3 0.19 0.12 0.13 -0.04 2.98 3.38 2oxnA1 TYR 36 HD2 -0.24 0.05 -0.06 -0.04 7.15 6.86 2oxnA1 TYR 36 HE2 -0.04 0.00 -0.21 -0.04 6.85 6.56 2oxnA1 HIS 37 H -0.48 0.07 0.11 -0.55 8.41 7.56 2oxnA1 HIS 37 HA -0.46 0.24 0.92 -0.75 4.63 4.58 2oxnA1 HIS 37 HB2 -1.83 0.04 -0.00 -0.04 3.26 1.43 2oxnA1 HIS 37 HB3 -0.70 -0.08 0.12 -0.04 3.20 2.50 2oxnA1 HIS 37 HD2 -0.30 0.03 0.03 -0.04 6.97 6.69 2oxnA1 HIS 37 HE1 -0.10 -0.01 -0.02 -0.04 7.75 7.57 2oxnA1 ASP 38 H -0.53 0.14 0.23 -0.55 8.40 7.69 2oxnA1 ASP 38 HA -0.38 0.27 0.52 -0.75 4.63 4.28 2oxnA1 ASP 38 HB2 -0.03 -0.06 0.14 -0.04 2.71 2.72 2oxnA1 ASP 38 HB3 -0.07 0.22 -0.10 -0.04 2.70 2.71 2oxnA1 ASN 39 H 0.08 0.23 0.15 -0.55 8.53 8.44 2oxnA1 ASN 39 HA 0.24 0.14 0.26 -0.75 4.76 4.65 2oxnA1 ASN 39 HB2 0.15 -0.08 0.15 -0.04 2.88 3.07 2oxnA1 ASN 39 HB3 0.31 0.07 0.03 -0.04 2.79 3.16 2oxnA1 ASN 39 HD21 -0.14 0.44 -0.07 -0.04 7.03 7.22 2oxnA1 ASN 39 HD22 -0.11 -0.02 -0.01 -0.04 7.74 7.56 2oxnA1 GLN 40 H 0.05 0.08 -0.04 -0.55 8.47 8.02 2oxnA1 GLN 40 HA 0.05 0.15 0.56 -0.75 4.36 4.36 2oxnA1 GLN 40 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2oxnA1 GLN 40 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2oxnA1 GLN 40 HG2 0.04 -0.03 0.06 -0.04 2.40 2.43 2oxnA1 GLN 40 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 2oxnA1 GLN 40 HE21 0.03 0.06 -0.03 -0.04 6.97 6.99 2oxnA1 GLN 40 HE22 0.08 -0.07 -0.06 -0.04 7.69 7.60 2oxnA1 GLN 41 H -0.04 0.03 -0.22 -0.55 8.47 7.70 2oxnA1 GLN 41 HA -0.03 0.07 0.49 -0.75 4.36 4.14 2oxnA1 GLN 41 HB2 -0.11 -0.00 0.10 -0.04 2.15 2.10 2oxnA1 GLN 41 HB3 -0.15 -0.09 0.19 -0.04 2.02 1.93 2oxnA1 GLN 41 HG2 -0.03 0.12 0.09 -0.04 2.40 2.55 2oxnA1 GLN 41 HG3 -0.20 -0.05 0.04 -0.04 2.39 2.14 2oxnA1 GLN 41 HE21 0.11 0.60 0.14 -0.04 6.97 7.77 2oxnA1 GLN 41 HE22 0.11 0.36 0.15 -0.04 7.69 8.26 2oxnA1 LEU 42 H 0.01 0.42 -0.12 -0.55 8.37 8.12 2oxnA1 LEU 42 HA 0.02 0.10 0.50 -0.75 4.35 4.21 2oxnA1 LEU 42 HB2 0.14 -0.08 0.09 -0.04 1.64 1.75 2oxnA1 LEU 42 HB3 0.13 0.11 0.18 -0.04 1.64 2.02 2oxnA1 LEU 42 HG -0.00 0.16 -0.20 -0.04 1.64 1.55 2oxnA1 LEU 42 HD13 -0.22 -0.02 -0.02 -0.04 0.93 0.63 2oxnA1 LEU 42 HD23 -0.44 -0.02 -0.08 -0.04 0.89 0.31 2oxnA1 LEU 43 H 0.09 0.43 0.03 -0.55 8.37 8.38 2oxnA1 LEU 43 HA 0.04 0.19 0.49 -0.75 4.35 4.31 2oxnA1 LEU 43 HB2 0.04 0.02 0.25 -0.04 1.64 1.91 2oxnA1 LEU 43 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 2oxnA1 LEU 43 HG 0.10 0.03 0.16 -0.04 1.64 1.89 2oxnA1 LEU 43 HD13 -0.07 -0.03 0.05 -0.04 0.93 0.84 2oxnA1 LEU 43 HD23 -0.08 0.08 0.03 -0.04 0.89 0.88 2oxnA1 ALA 44 H 0.02 0.40 -0.28 -0.55 8.40 7.99 2oxnA1 ALA 44 HA 0.01 0.01 0.40 -0.75 4.34 4.00 2oxnA1 ALA 44 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 2oxnA1 LEU 45 H 0.03 0.62 0.03 -0.55 8.37 8.50 2oxnA1 LEU 45 HA 0.04 -0.10 0.50 -0.75 4.35 4.03 2oxnA1 LEU 45 HB2 0.06 0.17 0.23 -0.04 1.64 2.05 2oxnA1 LEU 45 HB3 0.04 0.13 0.27 -0.04 1.64 2.04 2oxnA1 LEU 45 HG 0.06 -0.00 -0.20 -0.04 1.64 1.46 2oxnA1 LEU 45 HD13 0.06 -0.05 -0.12 -0.04 0.93 0.78 2oxnA1 LEU 45 HD23 0.11 -0.00 0.03 -0.04 0.89 0.99 2oxnA1 ASN 46 H 0.03 0.65 -0.10 -0.55 8.53 8.57 2oxnA1 ASN 46 HA 0.03 -0.03 0.44 -0.75 4.76 4.44 2oxnA1 ASN 46 HB2 0.02 0.08 0.18 -0.04 2.88 3.13 2oxnA1 ASN 46 HB3 0.02 0.12 0.12 -0.04 2.79 3.01 2oxnA1 ASN 46 HD21 0.05 -0.20 -0.12 -0.04 7.03 6.71 2oxnA1 ASN 46 HD22 0.05 0.53 -0.02 -0.04 7.74 8.26 2oxnA1 LYS 47 H 0.01 0.60 -0.04 -0.55 8.42 8.43 2oxnA1 LYS 47 HA -0.00 0.03 0.50 -0.75 4.32 4.09 2oxnA1 LYS 47 HB2 -0.00 0.05 0.15 -0.04 1.87 2.03 2oxnA1 LYS 47 HB3 0.00 0.09 0.19 -0.04 1.79 2.03 2oxnA1 LYS 47 HG2 -0.00 -0.03 -0.14 -0.04 1.46 1.25 2oxnA1 LYS 47 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.46 2oxnA1 LYS 47 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2oxnA1 LYS 47 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2oxnA1 LYS 47 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2oxnA1 LYS 47 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2oxnA1 ALA 48 H 0.01 0.55 -0.21 -0.55 8.40 8.21 2oxnA1 ALA 48 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 2oxnA1 ALA 48 HB3 0.02 0.00 0.14 -0.04 1.41 1.52 2oxnA1 ILE 49 H 0.02 0.64 -0.03 -0.55 8.25 8.33 2oxnA1 ILE 49 HA 0.02 -0.05 0.41 -0.75 4.18 3.80 2oxnA1 ILE 49 HB 0.02 0.15 0.18 -0.04 1.89 2.20 2oxnA1 ILE 49 HG12 0.04 -0.10 -0.02 -0.04 1.49 1.36 2oxnA1 ILE 49 HG13 0.04 0.11 0.05 -0.04 1.21 1.37 2oxnA1 ILE 49 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 2oxnA1 ILE 49 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.78 2oxnA1 ARG 50 H 0.00 0.58 -0.12 -0.55 8.46 8.37 2oxnA1 ARG 50 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2oxnA1 ARG 50 HB2 -0.01 0.05 0.16 -0.04 1.90 2.06 2oxnA1 ARG 50 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 2oxnA1 ARG 50 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 2oxnA1 ARG 50 HG3 -0.00 0.17 0.11 -0.04 1.67 1.91 2oxnA1 ARG 50 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 2oxnA1 ARG 50 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 2oxnA1 GLN 51 H -0.00 0.54 -0.11 -0.55 8.47 8.35 2oxnA1 GLN 51 HA -0.01 0.02 0.52 -0.75 4.36 4.15 2oxnA1 GLN 51 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 2oxnA1 GLN 51 HB3 -0.00 -0.08 0.02 -0.04 2.02 1.92 2oxnA1 GLN 51 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.34 2oxnA1 GLN 51 HG3 -0.00 0.21 0.07 -0.04 2.39 2.63 2oxnA1 GLN 51 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 2oxnA1 GLN 51 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2oxnA1 ALA 52 H 0.00 0.54 -0.18 -0.55 8.40 8.22 2oxnA1 ALA 52 HA 0.00 -0.03 0.39 -0.75 4.34 3.95 2oxnA1 ALA 52 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 2oxnA1 ALA 53 H -0.00 0.35 -0.26 -0.55 8.40 7.94 2oxnA1 ALA 53 HA -0.00 0.11 0.04 -0.75 4.34 3.73 2oxnA1 ALA 53 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2oxnA1 LYS 54 H -0.01 0.25 -0.31 -0.55 8.42 7.80 2oxnA1 LYS 54 HA -0.01 -0.05 0.28 -0.75 4.32 3.78 2oxnA1 LYS 54 HB2 -0.01 0.23 -0.07 -0.04 1.87 1.98 2oxnA1 LYS 54 HB3 -0.01 -0.14 0.19 -0.04 1.79 1.79 2oxnA1 LYS 54 HG2 -0.01 -0.10 0.02 -0.04 1.46 1.33 2oxnA1 LYS 54 HG3 -0.01 0.20 -0.30 -0.04 1.46 1.31 2oxnA1 LYS 54 HD2 -0.01 0.09 -0.06 -0.04 1.69 1.67 2oxnA1 LYS 54 HD3 -0.01 -0.10 0.00 -0.04 1.68 1.53 2oxnA1 LYS 54 HE2 -0.00 -0.08 0.00 -0.04 2.99 2.87 2oxnA1 LYS 54 HE3 -0.00 0.07 0.00 -0.04 2.99 3.02 2oxnA1 ARG 55 H -0.02 0.35 -0.43 -0.55 8.46 7.81 2oxnA1 ARG 55 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 2oxnA1 ARG 55 HB2 -0.02 -0.03 0.13 -0.04 1.90 1.94 2oxnA1 ARG 55 HB3 -0.02 0.03 0.01 -0.04 1.80 1.78 2oxnA1 ARG 55 HG2 -0.02 0.13 -0.23 -0.04 1.67 1.51 2oxnA1 ARG 55 HG3 -0.03 0.20 -0.34 -0.04 1.67 1.46 2oxnA1 ARG 55 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2oxnA1 ARG 55 HD3 -0.02 -0.07 -0.05 -0.04 3.22 3.04 2oxnA1 PRO 56 HA -0.03 -0.03 0.51 -0.51 4.44 4.39 2oxnA1 PRO 56 HB2 -0.03 0.06 0.07 -0.04 2.28 2.34 2oxnA1 PRO 56 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 2oxnA1 PRO 56 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2oxnA1 PRO 56 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.04 2oxnA1 PRO 56 HD2 -0.02 0.16 0.20 -0.04 3.68 3.98 2oxnA1 PRO 56 HD3 -0.02 0.06 0.16 -0.04 3.65 3.82 2oxnA1 ILE 57 H -0.04 0.18 0.24 -0.55 8.25 8.08 2oxnA1 ILE 57 HA -0.11 0.26 0.61 -0.75 4.18 4.19 2oxnA1 ILE 57 HB -0.06 0.19 -0.19 -0.04 1.89 1.79 2oxnA1 ILE 57 HG12 -0.14 0.00 -0.21 -0.04 1.49 1.11 2oxnA1 ILE 57 HG13 -0.17 0.10 -0.34 -0.04 1.21 0.76 2oxnA1 ILE 57 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.71 2oxnA1 ILE 57 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 2oxnA1 LEU 58 H -0.27 0.62 0.30 -0.55 8.37 8.47 2oxnA1 LEU 58 HA -0.04 0.08 0.66 -0.75 4.35 4.29 2oxnA1 LEU 58 HB2 -0.75 -0.03 0.08 -0.04 1.64 0.90 2oxnA1 LEU 58 HB3 0.07 -0.06 -0.09 -0.04 1.64 1.52 2oxnA1 LEU 58 HG -0.13 0.10 -0.06 -0.04 1.64 1.52 2oxnA1 LEU 58 HD13 0.16 0.01 -0.13 -0.04 0.93 0.93 2oxnA1 LEU 58 HD23 0.05 0.03 -0.24 -0.04 0.89 0.69 2oxnA1 ILE 59 H 0.04 0.19 0.27 -0.55 8.25 8.20 2oxnA1 ILE 59 HA 0.14 0.25 1.01 -0.75 4.18 4.82 2oxnA1 ILE 59 HB 0.05 -0.06 0.32 -0.04 1.89 2.16 2oxnA1 ILE 59 HG12 0.04 -0.01 0.00 -0.04 1.49 1.48 2oxnA1 ILE 59 HG13 0.01 0.06 -0.27 -0.04 1.21 0.96 2oxnA1 ILE 59 HG23 0.10 -0.00 -0.02 -0.04 0.93 0.96 2oxnA1 ILE 59 HD13 0.03 0.03 0.08 -0.04 0.88 0.97 2oxnA1 GLY 60 H 0.32 0.67 0.38 -0.55 8.43 9.26 2oxnA1 GLY 60 HA2 -0.12 0.40 0.99 -0.51 4.01 4.76 2oxnA1 GLY 60 HA3 -0.18 -0.02 0.22 -0.51 4.01 3.52 2oxnA1 VAL 61 H -0.35 0.42 0.30 -0.55 8.24 8.07 2oxnA1 VAL 61 HA -0.18 0.15 0.72 -0.75 4.13 4.07 2oxnA1 VAL 61 HB -0.14 0.09 -0.25 -0.04 2.12 1.77 2oxnA1 VAL 61 HG13 -0.21 0.03 -0.15 -0.04 0.97 0.60 2oxnA1 VAL 61 HG23 -0.79 0.03 -0.21 -0.04 0.95 -0.06 2oxnA1 ASP 62 H -0.20 0.24 0.10 -0.55 8.40 8.00 2oxnA1 ASP 62 HA 0.02 0.12 0.76 -0.75 4.63 4.78 2oxnA1 ASP 62 HB2 -0.09 -0.05 0.21 -0.04 2.71 2.75 2oxnA1 ASP 62 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 2oxnA1 GLN 63 H -0.08 0.30 -0.09 -0.55 8.47 8.06 2oxnA1 GLN 63 HA -0.16 0.03 0.78 -0.75 4.36 4.25 2oxnA1 GLN 63 HB2 -0.31 -0.07 -0.23 -0.04 2.15 1.50 2oxnA1 GLN 63 HB3 -0.10 0.08 0.08 -0.04 2.02 2.04 2oxnA1 GLN 63 HG2 -0.07 0.11 -0.04 -0.04 2.40 2.36 2oxnA1 GLN 63 HG3 -0.07 0.02 -0.09 -0.04 2.39 2.20 2oxnA1 GLN 63 HE21 -0.50 0.25 0.01 -0.04 6.97 6.69 2oxnA1 GLN 63 HE22 -0.10 0.06 -0.04 -0.04 7.69 7.58 2oxnA1 GLU 64 H -0.06 0.51 0.07 -0.55 8.60 8.57 2oxnA1 GLU 64 HA 0.03 0.11 0.63 -0.75 4.29 4.31 2oxnA1 GLU 64 HB2 -0.07 0.12 0.14 -0.04 2.09 2.24 2oxnA1 GLU 64 HB3 -0.11 -0.06 0.09 -0.04 1.99 1.87 2oxnA1 GLU 64 HG2 -0.02 0.01 0.03 -0.04 2.34 2.31 2oxnA1 GLU 64 HG3 -0.03 -0.10 -0.10 -0.04 2.34 2.07 2oxnA1 GLY 65 H -0.05 0.30 0.07 -0.55 8.43 8.21 2oxnA1 GLY 65 HA2 -0.02 -0.03 0.20 -0.51 4.01 3.65 2oxnA1 GLY 65 HA3 -0.02 0.34 0.54 -0.51 4.01 4.35 2oxnA1 GLY 66 H -0.11 0.71 -0.03 -0.55 8.43 8.45 2oxnA1 GLY 66 HA2 -0.17 0.05 0.24 -0.51 4.01 3.61 2oxnA1 GLY 66 HA3 -0.22 -0.09 0.22 -0.51 4.01 3.41 2oxnA1 ARG 67 H -0.13 0.10 0.15 -0.55 8.46 8.03 2oxnA1 ARG 67 HA -0.07 0.08 0.41 -0.75 4.34 4.01 2oxnA1 ARG 67 HB2 -0.08 0.01 0.09 -0.04 1.90 1.88 2oxnA1 ARG 67 HB3 -0.06 0.04 0.06 -0.04 1.80 1.81 2oxnA1 ARG 67 HG2 -0.05 0.03 0.04 -0.04 1.67 1.64 2oxnA1 ARG 67 HG3 -0.09 -0.09 0.04 -0.04 1.67 1.49 2oxnA1 ARG 67 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.15 2oxnA1 ARG 67 HD3 -0.07 -0.09 0.03 -0.04 3.22 3.04 2oxnA1 VAL 68 H -0.09 0.45 -0.50 -0.55 8.24 7.55 2oxnA1 VAL 68 HA -0.06 0.18 0.84 -0.75 4.13 4.34 2oxnA1 VAL 68 HB -0.06 -0.02 0.14 -0.04 2.12 2.13 2oxnA1 VAL 68 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.79 2oxnA1 VAL 68 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 2oxnA1 GLN 69 H -0.08 0.33 -0.24 -0.55 8.47 7.93 2oxnA1 GLN 69 HA -0.16 0.02 0.55 -0.75 4.36 4.01 2oxnA1 GLN 69 HB2 -0.07 -0.06 -0.20 -0.04 2.15 1.78 2oxnA1 GLN 69 HB3 -0.07 0.05 -0.04 -0.04 2.02 1.92 2oxnA1 GLN 69 HG2 -0.16 0.04 -0.38 -0.04 2.40 1.86 2oxnA1 GLN 69 HG3 -0.13 -0.03 -0.01 -0.04 2.39 2.17 2oxnA1 GLN 69 HE21 0.08 0.21 0.02 -0.04 6.97 7.24 2oxnA1 GLN 69 HE22 -0.06 0.41 0.06 -0.04 7.69 8.06 2oxnA1 ARG 70 H -0.37 0.29 0.03 -0.55 8.46 7.86 2oxnA1 ARG 70 HA -0.12 0.05 0.34 -0.75 4.34 3.85 2oxnA1 ARG 70 HB2 -1.06 0.05 -0.13 -0.04 1.90 0.72 2oxnA1 ARG 70 HB3 -0.22 -0.11 -0.22 -0.04 1.80 1.22 2oxnA1 ARG 70 HG2 -0.32 0.33 0.05 -0.04 1.67 1.69 2oxnA1 ARG 70 HG3 -0.30 0.08 0.04 -0.04 1.67 1.44 2oxnA1 ARG 70 HD2 0.06 -0.24 0.10 -0.04 3.22 3.10 2oxnA1 ARG 70 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 2oxnA1 PHE 71 H -0.61 0.12 -0.26 -0.55 8.34 7.04 2oxnA1 PHE 71 HA -0.69 0.14 0.74 -0.75 4.62 4.06 2oxnA1 PHE 71 HB2 -1.65 0.04 -0.03 -0.04 3.15 1.47 2oxnA1 PHE 71 HB3 -2.02 0.03 -0.16 -0.04 3.06 0.87 2oxnA1 PHE 71 HD2 -0.56 0.10 -0.35 -0.04 7.28 6.44 2oxnA1 PHE 71 HE2 -0.08 0.08 -0.27 -0.04 7.38 7.08 2oxnA1 PHE 71 HZ -0.07 0.02 -0.19 -0.04 7.32 7.03 2oxnA1 ARG 72 H 0.00 0.10 0.00 -0.55 8.46 8.01 2oxnA1 ARG 72 HA 0.02 0.23 0.72 -0.75 4.34 4.56 2oxnA1 ARG 72 HB2 0.06 -0.04 0.05 -0.04 1.90 1.93 2oxnA1 ARG 72 HB3 0.06 -0.01 -0.09 -0.04 1.80 1.71 2oxnA1 ARG 72 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.42 2oxnA1 ARG 72 HG3 -0.05 0.08 -0.48 -0.04 1.67 1.18 2oxnA1 ARG 72 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 2oxnA1 ARG 72 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 2oxnA1 GLU 73 H 0.21 0.09 0.09 -0.55 8.60 8.44 2oxnA1 GLU 73 HA 0.16 0.07 0.42 -0.75 4.29 4.18 2oxnA1 GLU 73 HB2 0.16 0.04 0.15 -0.04 2.09 2.40 2oxnA1 GLU 73 HB3 0.09 0.02 0.06 -0.04 1.99 2.12 2oxnA1 GLU 73 HG2 0.09 -0.02 0.09 -0.04 2.34 2.46 2oxnA1 GLU 73 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 2oxnA1 GLY 74 H 0.20 0.20 0.22 -0.55 8.43 8.50 2oxnA1 GLY 74 HA2 0.20 -0.01 0.32 -0.51 4.01 4.00 2oxnA1 GLY 74 HA3 0.24 -0.00 0.56 -0.51 4.01 4.30 2oxnA1 PHE 75 H 0.39 0.49 -0.48 -0.55 8.34 8.19 2oxnA1 PHE 75 HA 0.18 0.11 0.73 -0.75 4.62 4.89 2oxnA1 PHE 75 HB2 0.02 0.04 -0.31 -0.04 3.15 2.85 2oxnA1 PHE 75 HB3 0.05 0.13 -0.09 -0.04 3.06 3.11 2oxnA1 PHE 75 HD2 -0.05 0.00 -0.37 -0.04 7.28 6.82 2oxnA1 PHE 75 HE2 -0.31 -0.03 -0.29 -0.04 7.38 6.71 2oxnA1 PHE 75 HZ -0.69 0.03 -0.13 -0.04 7.32 6.49 2oxnA1 SER 76 H 0.36 0.11 0.04 -0.55 8.46 8.43 2oxnA1 SER 76 HA 0.18 0.04 0.61 -0.75 4.49 4.56 2oxnA1 SER 76 HB2 0.21 0.01 -0.03 -0.04 3.95 4.09 2oxnA1 SER 76 HB3 0.08 0.09 -0.06 -0.04 3.93 3.99 2oxnA1 ARG 77 H 0.10 0.09 0.12 -0.55 8.46 8.21 2oxnA1 ARG 77 HA 0.08 0.10 0.56 -0.75 4.34 4.33 2oxnA1 ARG 77 HB2 0.08 0.01 0.07 -0.04 1.90 2.02 2oxnA1 ARG 77 HB3 0.05 -0.03 0.03 -0.04 1.80 1.81 2oxnA1 ARG 77 HG2 0.04 -0.04 -0.07 -0.04 1.67 1.56 2oxnA1 ARG 77 HG3 0.01 0.08 -0.14 -0.04 1.67 1.57 2oxnA1 ARG 77 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2oxnA1 ARG 77 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 2oxnA1 ILE 78 H 0.04 0.14 0.15 -0.55 8.25 8.03 2oxnA1 ILE 78 HA 0.09 0.18 0.76 -0.75 4.18 4.46 2oxnA1 ILE 78 HB 0.06 -0.16 0.06 -0.04 1.89 1.81 2oxnA1 ILE 78 HG12 0.11 0.07 -0.13 -0.04 1.49 1.50 2oxnA1 ILE 78 HG13 0.13 0.02 -0.09 -0.04 1.21 1.22 2oxnA1 ILE 78 HG23 0.24 0.07 -0.06 -0.04 0.93 1.14 2oxnA1 ILE 78 HD13 0.15 0.03 -0.19 -0.04 0.88 0.83 2oxnA1 PRO 79 HA -0.23 0.06 0.39 -0.51 4.44 4.15 2oxnA1 PRO 79 HB2 -0.45 0.13 -0.07 -0.04 2.28 1.84 2oxnA1 PRO 79 HB3 -0.07 0.00 -0.00 -0.04 2.02 1.91 2oxnA1 PRO 79 HG2 -0.39 0.04 -0.07 -0.04 2.03 1.57 2oxnA1 PRO 79 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 2oxnA1 PRO 79 HD2 0.19 0.10 0.16 -0.04 3.68 4.09 2oxnA1 PRO 79 HD3 0.08 0.18 0.18 -0.04 3.65 4.05 2oxnA1 PRO 80 HA -0.34 0.08 0.34 -0.51 4.44 4.00 2oxnA1 PRO 80 HB2 -0.71 -0.05 0.03 -0.04 2.28 1.51 2oxnA1 PRO 80 HB3 -0.36 0.05 0.05 -0.04 2.02 1.73 2oxnA1 PRO 80 HG2 -0.85 0.06 0.07 -0.04 2.03 1.27 2oxnA1 PRO 80 HG3 -0.38 -0.04 0.10 -0.04 2.03 1.67 2oxnA1 PRO 80 HD2 -1.56 0.12 0.18 -0.04 3.68 2.37 2oxnA1 PRO 80 HD3 -0.47 0.14 0.19 -0.04 3.65 3.47 2oxnA1 ALA 81 H -0.37 0.18 0.10 -0.55 8.40 7.76 2oxnA1 ALA 81 HA -0.48 0.07 0.32 -0.75 4.34 3.49 2oxnA1 ALA 81 HB3 -1.24 0.04 -0.07 -0.04 1.41 0.09 2oxnA1 GLN 82 H -0.30 0.43 -0.30 -0.55 8.47 7.76 2oxnA1 GLN 82 HA -0.05 0.08 0.35 -0.75 4.36 3.99 2oxnA1 GLN 82 HB2 -0.24 0.05 0.08 -0.04 2.15 2.00 2oxnA1 GLN 82 HB3 -0.17 -0.07 0.00 -0.04 2.02 1.75 2oxnA1 GLN 82 HG2 -0.23 -0.00 -0.26 -0.04 2.40 1.86 2oxnA1 GLN 82 HG3 -0.54 -0.06 -0.10 -0.04 2.39 1.65 2oxnA1 GLN 82 HE21 -0.77 -0.02 -0.08 -0.04 6.97 6.06 2oxnA1 GLN 82 HE22 -2.62 -0.02 -0.14 -0.04 7.69 4.87 2oxnA1 TYR 83 H -0.23 0.58 -0.45 -0.55 8.29 7.64 2oxnA1 TYR 83 HA -0.37 0.01 0.12 -0.75 4.56 3.57 2oxnA1 TYR 83 HB2 -0.39 0.18 -0.01 -0.04 3.06 2.79 2oxnA1 TYR 83 HB3 -0.08 -0.02 -0.10 -0.04 2.98 2.74 2oxnA1 TYR 83 HD2 -0.12 -0.03 -0.20 -0.04 7.15 6.76 2oxnA1 TYR 83 HE2 -0.05 0.01 0.01 -0.04 6.85 6.78 2oxnA1 TYR 84 H -0.35 0.37 -0.26 -0.55 8.29 7.50 2oxnA1 TYR 84 HA 0.12 -0.00 0.26 -0.75 4.56 4.18 2oxnA1 TYR 84 HB2 0.17 0.04 0.12 -0.04 3.06 3.35 2oxnA1 TYR 84 HB3 0.25 0.09 0.11 -0.04 2.98 3.38 2oxnA1 TYR 84 HD2 0.18 0.01 -0.05 -0.04 7.15 7.24 2oxnA1 TYR 84 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 2oxnA1 ALA 85 H -0.13 0.30 -0.11 -0.55 8.40 7.91 2oxnA1 ALA 85 HA -0.37 -0.00 0.38 -0.75 4.34 3.60 2oxnA1 ALA 85 HB3 -0.42 0.02 0.11 -0.04 1.41 1.08 2oxnA1 ARG 86 H -0.21 0.36 -0.54 -0.55 8.46 7.51 2oxnA1 ARG 86 HA -0.21 0.03 0.59 -0.75 4.34 4.00 2oxnA1 ARG 86 HB2 -1.12 0.16 0.07 -0.04 1.90 0.96 2oxnA1 ARG 86 HB3 -1.24 -0.05 0.05 -0.04 1.80 0.52 2oxnA1 ARG 86 HG2 -0.35 -0.06 -0.05 -0.04 1.67 1.17 2oxnA1 ARG 86 HG3 -0.32 0.10 -0.08 -0.04 1.67 1.33 2oxnA1 ARG 86 HD2 -0.37 -0.07 -0.14 -0.04 3.22 2.60 2oxnA1 ARG 86 HD3 -0.70 -0.02 -0.15 -0.04 3.22 2.31 2oxnA1 ALA 87 H 0.03 0.43 -0.15 -0.55 8.40 8.16 2oxnA1 ALA 87 HA 0.22 0.12 0.75 -0.75 4.34 4.67 2oxnA1 ALA 87 HB3 0.21 0.00 0.00 -0.04 1.41 1.59 2oxnA1 GLU 88 H 0.10 0.15 0.14 -0.55 8.60 8.45 2oxnA1 GLU 88 HA 0.08 0.14 0.35 -0.75 4.29 4.11 2oxnA1 GLU 88 HB2 0.06 -0.03 0.11 -0.04 2.09 2.18 2oxnA1 GLU 88 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 2oxnA1 GLU 88 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 2oxnA1 GLU 88 HG3 0.06 0.06 0.04 -0.04 2.34 2.45 2oxnA1 ASN 89 H 0.09 0.10 -0.19 -0.55 8.53 7.99 2oxnA1 ASN 89 HA 0.07 0.15 0.66 -0.75 4.76 4.88 2oxnA1 ASN 89 HB2 0.05 0.03 0.05 -0.04 2.88 2.97 2oxnA1 ASN 89 HB3 0.07 0.04 0.10 -0.04 2.79 2.96 2oxnA1 ASN 89 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 2oxnA1 ASN 89 HD22 0.04 0.04 0.02 -0.04 7.74 7.80 2oxnA1 GLY 90 H 0.17 0.49 -0.57 -0.55 8.43 7.97 2oxnA1 GLY 90 HA2 0.26 0.04 0.28 -0.51 4.01 4.09 2oxnA1 GLY 90 HA3 0.33 0.25 0.15 -0.51 4.01 4.22 2oxnA1 VAL 91 H 0.11 0.15 -0.18 -0.55 8.24 7.77 2oxnA1 VAL 91 HA 0.01 0.13 0.52 -0.75 4.13 4.03 2oxnA1 VAL 91 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 2oxnA1 VAL 91 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 2oxnA1 VAL 91 HG23 -0.22 0.03 -0.03 -0.04 0.95 0.70 2oxnA1 GLU 92 H 0.04 0.12 -0.16 -0.55 8.60 8.06 2oxnA1 GLU 92 HA -0.01 0.08 0.42 -0.75 4.29 4.04 2oxnA1 GLU 92 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 2oxnA1 GLU 92 HB3 0.00 0.01 0.01 -0.04 1.99 1.98 2oxnA1 GLU 92 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 2oxnA1 GLU 92 HG3 0.01 -0.05 0.04 -0.04 2.34 2.31 2oxnA1 LEU 93 H 0.11 0.44 -0.18 -0.55 8.37 8.20 2oxnA1 LEU 93 HA 0.09 0.02 0.37 -0.75 4.35 4.08 2oxnA1 LEU 93 HB2 0.28 0.07 0.08 -0.04 1.64 2.03 2oxnA1 LEU 93 HB3 0.34 -0.01 -0.02 -0.04 1.64 1.92 2oxnA1 LEU 93 HG 0.11 0.04 0.02 -0.04 1.64 1.77 2oxnA1 LEU 93 HD13 0.16 -0.02 -0.14 -0.04 0.93 0.89 2oxnA1 LEU 93 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 2oxnA1 ALA 94 H 0.04 0.60 -0.15 -0.55 8.40 8.35 2oxnA1 ALA 94 HA -1.28 0.01 0.45 -0.75 4.34 2.77 2oxnA1 ALA 94 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 2oxnA1 GLU 95 H -0.04 0.48 -0.23 -0.55 8.60 8.27 2oxnA1 GLU 95 HA -0.05 0.20 0.37 -0.75 4.29 4.06 2oxnA1 GLU 95 HB2 -0.03 0.01 0.13 -0.04 2.09 2.16 2oxnA1 GLU 95 HB3 -0.03 0.06 0.13 -0.04 1.99 2.11 2oxnA1 GLU 95 HG2 0.00 0.02 0.09 -0.04 2.34 2.42 2oxnA1 GLU 95 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 2oxnA1 GLN 96 H -0.02 0.49 -0.16 -0.55 8.47 8.24 2oxnA1 GLN 96 HA 0.02 0.00 0.42 -0.75 4.36 4.05 2oxnA1 GLN 96 HB2 0.04 0.12 0.19 -0.04 2.15 2.47 2oxnA1 GLN 96 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 2oxnA1 GLN 96 HG2 -0.12 -0.05 0.04 -0.04 2.40 2.23 2oxnA1 GLN 96 HG3 -0.05 0.17 0.07 -0.04 2.39 2.53 2oxnA1 GLN 96 HE21 -0.03 -0.03 -0.09 -0.04 6.97 6.77 2oxnA1 GLN 96 HE22 -0.06 0.00 -0.06 -0.04 7.69 7.53 2oxnA1 GLY 97 H 0.00 0.54 -0.16 -0.55 8.43 8.26 2oxnA1 GLY 97 HA2 0.19 -0.02 0.38 -0.51 4.01 4.05 2oxnA1 GLY 97 HA3 0.25 0.07 0.32 -0.51 4.01 4.14 2oxnA1 GLY 98 H -0.35 0.54 -0.08 -0.55 8.43 8.00 2oxnA1 GLY 98 HA2 -1.59 0.03 0.43 -0.51 4.01 2.36 2oxnA1 GLY 98 HA3 -1.06 0.21 0.44 -0.51 4.01 3.09 2oxnA1 TRP 99 H 0.08 0.59 -0.12 -0.55 7.97 7.98 2oxnA1 TRP 99 HA -0.05 0.20 0.27 -0.75 4.62 4.28 2oxnA1 TRP 99 HB2 -0.06 0.04 0.17 -0.04 3.23 3.34 2oxnA1 TRP 99 HB3 -0.04 0.03 0.17 -0.04 3.23 3.35 2oxnA1 TRP 99 HD1 -0.01 0.09 0.05 -0.04 7.22 7.31 2oxnA1 TRP 99 HE1 -0.00 0.04 -0.08 -0.04 10.20 10.11 2oxnA1 TRP 99 HE3 0.05 0.08 -0.25 -0.04 7.59 7.43 2oxnA1 TRP 99 HZ2 -0.04 0.01 -0.06 -0.04 7.44 7.32 2oxnA1 TRP 99 HZ3 0.24 -0.04 -0.17 -0.04 7.13 7.12 2oxnA1 TRP 99 HH2 0.15 -0.03 -0.09 -0.04 7.19 7.18 2oxnA1 LEU 100 H 0.32 0.71 -0.09 -0.55 8.37 8.76 2oxnA1 LEU 100 HA 0.24 -0.04 0.28 -0.75 4.35 4.08 2oxnA1 LEU 100 HB2 0.31 -0.01 0.06 -0.04 1.64 1.96 2oxnA1 LEU 100 HB3 0.18 0.09 0.10 -0.04 1.64 1.97 2oxnA1 LEU 100 HG 0.19 0.01 -0.28 -0.04 1.64 1.52 2oxnA1 LEU 100 HD13 0.16 -0.03 -0.00 -0.04 0.93 1.01 2oxnA1 LEU 100 HD23 0.02 -0.03 -0.24 -0.04 0.89 0.60 2oxnA1 MET 101 H 0.06 0.62 -0.16 -0.55 8.47 8.44 2oxnA1 MET 101 HA 0.12 -0.04 0.34 -0.75 4.52 4.20 2oxnA1 MET 101 HB2 0.15 0.01 0.07 -0.04 2.15 2.35 2oxnA1 MET 101 HB3 0.01 0.11 0.15 -0.04 2.03 2.27 2oxnA1 MET 101 HG2 0.08 -0.15 -0.05 -0.04 2.63 2.47 2oxnA1 MET 101 HG3 0.19 0.08 -0.10 -0.04 2.56 2.69 2oxnA1 MET 101 HE3 0.21 0.02 0.01 -0.04 2.10 2.30 2oxnA1 ALA 102 H -0.09 0.59 -0.20 -0.55 8.40 8.16 2oxnA1 ALA 102 HA -0.03 -0.02 0.35 -0.75 4.34 3.90 2oxnA1 ALA 102 HB3 -0.11 0.03 0.13 -0.04 1.41 1.42 2oxnA1 ALA 103 H -0.28 0.72 -0.07 -0.55 8.40 8.22 2oxnA1 ALA 103 HA 0.01 0.04 0.35 -0.75 4.34 3.99 2oxnA1 ALA 103 HB3 -0.66 -0.01 0.04 -0.04 1.41 0.73 2oxnA1 GLU 104 H 0.07 0.63 -0.18 -0.55 8.60 8.56 2oxnA1 GLU 104 HA -0.01 -0.04 0.40 -0.75 4.29 3.89 2oxnA1 GLU 104 HB2 0.24 0.16 0.09 -0.04 2.09 2.54 2oxnA1 GLU 104 HB3 -0.16 -0.08 0.01 -0.04 1.99 1.72 2oxnA1 GLU 104 HG2 0.40 -0.08 -0.01 -0.04 2.34 2.61 2oxnA1 GLU 104 HG3 0.34 0.26 0.06 -0.04 2.34 2.97 2oxnA1 LEU 105 H 0.11 0.47 -0.23 -0.55 8.37 8.18 2oxnA1 LEU 105 HA 0.26 -0.05 0.42 -0.75 4.35 4.23 2oxnA1 LEU 105 HB2 0.03 0.20 0.11 -0.04 1.64 1.93 2oxnA1 LEU 105 HB3 0.05 -0.02 -0.15 -0.04 1.64 1.49 2oxnA1 LEU 105 HG 0.11 0.13 0.01 -0.04 1.64 1.86 2oxnA1 LEU 105 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.67 2oxnA1 LEU 105 HD23 0.15 -0.05 -0.12 -0.04 0.89 0.83 2oxnA1 ILE 106 H -0.05 0.67 -0.04 -0.55 8.25 8.28 2oxnA1 ILE 106 HA -0.16 0.17 0.47 -0.75 4.18 3.91 2oxnA1 ILE 106 HB -0.30 0.02 0.16 -0.04 1.89 1.72 2oxnA1 ILE 106 HG12 -0.13 0.03 0.07 -0.04 1.49 1.41 2oxnA1 ILE 106 HG13 -0.09 0.04 0.07 -0.04 1.21 1.19 2oxnA1 ILE 106 HG23 -0.77 -0.01 -0.11 -0.04 0.93 -0.00 2oxnA1 ILE 106 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 2oxnA1 ALA 107 H -0.15 0.56 -0.23 -0.55 8.40 8.03 2oxnA1 ALA 107 HA -0.32 0.33 0.49 -0.75 4.34 4.08 2oxnA1 ALA 107 HB3 -0.08 -0.04 -0.05 -0.04 1.41 1.19 2oxnA1 HIS 108 H 0.01 0.48 -0.53 -0.55 8.41 7.82 2oxnA1 HIS 108 HA -0.07 0.07 0.87 -0.75 4.63 4.75 2oxnA1 HIS 108 HB2 0.07 0.10 0.09 -0.04 3.26 3.48 2oxnA1 HIS 108 HB3 0.01 -0.11 0.13 -0.04 3.20 3.19 2oxnA1 HIS 108 HD2 -0.03 0.03 0.09 -0.04 6.97 7.01 2oxnA1 HIS 108 HE1 -1.86 -0.04 -0.02 -0.04 7.75 5.79 2oxnA1 ASP 109 H -0.10 0.58 -0.13 -0.55 8.40 8.21 2oxnA1 ASP 109 HA -0.07 0.11 0.33 -0.75 4.63 4.25 2oxnA1 ASP 109 HB2 -0.05 -0.08 -0.21 -0.04 2.71 2.34 2oxnA1 ASP 109 HB3 -0.00 0.07 0.05 -0.04 2.70 2.78 2oxnA1 VAL 110 H 0.02 0.43 -0.18 -0.55 8.24 7.96 2oxnA1 VAL 110 HA 0.05 0.08 0.79 -0.75 4.13 4.29 2oxnA1 VAL 110 HB 0.08 -0.03 -0.13 -0.04 2.12 2.01 2oxnA1 VAL 110 HG13 0.04 -0.05 -0.27 -0.04 0.97 0.65 2oxnA1 VAL 110 HG23 0.19 -0.00 -0.20 -0.04 0.95 0.90 2oxnA1 ASP 111 H 0.03 0.29 0.32 -0.55 8.40 8.49 2oxnA1 ASP 111 HA -0.02 0.06 0.61 -0.75 4.63 4.53 2oxnA1 ASP 111 HB2 0.05 0.01 0.26 -0.04 2.71 3.00 2oxnA1 ASP 111 HB3 0.03 0.19 0.13 -0.04 2.70 3.01 2oxnA1 LEU 112 H -0.04 0.36 0.23 -0.55 8.37 8.37 2oxnA1 LEU 112 HA -0.06 0.16 0.81 -0.75 4.35 4.50 2oxnA1 LEU 112 HB2 -0.11 0.14 0.02 -0.04 1.64 1.65 2oxnA1 LEU 112 HB3 -0.01 0.18 -0.27 -0.04 1.64 1.50 2oxnA1 LEU 112 HG -0.07 -0.06 -0.10 -0.04 1.64 1.37 2oxnA1 LEU 112 HD13 -0.91 -0.05 -0.44 -0.04 0.93 -0.51 2oxnA1 LEU 112 HD23 0.20 0.04 -0.18 -0.04 0.89 0.91 2oxnA1 SER 113 H -0.09 0.30 0.19 -0.55 8.46 8.32 2oxnA1 SER 113 HA -0.22 0.26 0.94 -0.75 4.49 4.71 2oxnA1 SER 113 HB2 -0.05 -0.00 0.05 -0.04 3.95 3.90 2oxnA1 SER 113 HB3 0.00 0.06 0.10 -0.04 3.93 4.05 2oxnA1 PHE 114 H -0.10 0.41 0.14 -0.55 8.34 8.24 2oxnA1 PHE 114 HA -0.06 0.13 0.44 -0.75 4.62 4.38 2oxnA1 PHE 114 HB2 -0.18 -0.11 0.08 -0.04 3.15 2.90 2oxnA1 PHE 114 HB3 -0.16 0.01 -0.04 -0.04 3.06 2.83 2oxnA1 PHE 114 HD2 -0.33 -0.03 -0.31 -0.04 7.28 6.56 2oxnA1 PHE 114 HE2 -1.35 0.01 -0.25 -0.04 7.38 5.75 2oxnA1 PHE 114 HZ -2.48 0.04 -0.22 -0.04 7.32 4.61 2oxnA1 ALA 115 H 0.08 0.53 0.32 -0.55 8.40 8.79 2oxnA1 ALA 115 HA 0.05 -0.06 0.54 -0.75 4.34 4.12 2oxnA1 ALA 115 HB3 0.12 -0.00 -0.18 -0.04 1.41 1.30 2oxnA1 PRO 116 HA 0.03 0.00 0.42 -0.51 4.44 4.38 2oxnA1 PRO 116 HB2 0.04 0.11 -0.07 -0.04 2.28 2.32 2oxnA1 PRO 116 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2oxnA1 PRO 116 HG2 -0.03 -0.07 -0.05 -0.04 2.03 1.84 2oxnA1 PRO 116 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2oxnA1 PRO 116 HD2 0.07 0.02 -0.08 -0.04 3.68 3.64 2oxnA1 PRO 116 HD3 0.15 0.16 0.39 -0.04 3.65 4.31 2oxnA1 VAL 117 H 0.04 0.17 0.20 -0.55 8.24 8.09 2oxnA1 VAL 117 HA -0.03 0.11 0.76 -0.75 4.13 4.22 2oxnA1 VAL 117 HB 0.02 0.21 0.24 -0.04 2.12 2.55 2oxnA1 VAL 117 HG13 0.08 -0.05 -0.18 -0.04 0.97 0.79 2oxnA1 VAL 117 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 2oxnA1 LEU 118 H -0.02 0.82 0.40 -0.55 8.37 9.02 2oxnA1 LEU 118 HA -0.11 0.16 0.75 -0.75 4.35 4.40 2oxnA1 LEU 118 HB2 -0.91 -0.04 -0.09 -0.04 1.64 0.56 2oxnA1 LEU 118 HB3 -0.71 -0.06 0.01 -0.04 1.64 0.84 2oxnA1 LEU 118 HG -0.15 0.14 -0.15 -0.04 1.64 1.44 2oxnA1 LEU 118 HD13 -0.27 -0.00 -0.10 -0.04 0.93 0.51 2oxnA1 LEU 118 HD23 -0.21 0.03 -0.14 -0.04 0.89 0.54 2oxnA1 ASP 119 H 0.08 0.10 0.05 -0.55 8.40 8.08 2oxnA1 ASP 119 HA 0.14 -0.04 0.54 -0.75 4.63 4.51 2oxnA1 ASP 119 HB2 0.12 0.13 -0.05 -0.04 2.71 2.88 2oxnA1 ASP 119 HB3 0.14 -0.06 -0.01 -0.04 2.70 2.73 2oxnA1 MET 120 H 0.04 -0.03 0.19 -0.55 8.47 8.12 2oxnA1 MET 120 HA -0.05 0.25 0.78 -0.75 4.52 4.75 2oxnA1 MET 120 HB2 -0.02 0.10 -0.10 -0.04 2.15 2.09 2oxnA1 MET 120 HB3 -0.02 -0.09 0.04 -0.04 2.03 1.92 2oxnA1 MET 120 HG2 -0.09 0.08 -0.44 -0.04 2.63 2.14 2oxnA1 MET 120 HG3 -0.06 0.02 -0.40 -0.04 2.56 2.08 2oxnA1 MET 120 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 2oxnA1 GLY 121 H -0.26 0.66 0.35 -0.55 8.43 8.63 2oxnA1 GLY 121 HA2 -0.56 -0.04 0.38 -0.51 4.01 3.28 2oxnA1 GLY 121 HA3 -0.18 0.15 0.75 -0.51 4.01 4.22 2oxnA1 PHE 122 H -0.19 0.10 0.14 -0.55 8.34 7.84 2oxnA1 PHE 122 HA -0.00 0.33 0.85 -0.75 4.62 5.05 2oxnA1 PHE 122 HB2 -0.01 0.02 -0.04 -0.04 3.15 3.08 2oxnA1 PHE 122 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.97 2oxnA1 PHE 122 HD2 -0.02 0.19 -0.20 -0.04 7.28 7.21 2oxnA1 PHE 122 HE2 -0.04 0.12 -0.22 -0.04 7.38 7.20 2oxnA1 PHE 122 HZ -0.04 0.04 -0.20 -0.04 7.32 7.08 2oxnA1 ALA 123 H 0.04 0.10 0.03 -0.55 8.40 8.02 2oxnA1 ALA 123 HA 0.07 0.14 0.32 -0.75 4.34 4.11 2oxnA1 ALA 123 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2oxnA1 CYS 124 H 0.06 0.12 -0.24 -0.55 8.50 7.89 2oxnA1 CYS 124 HA 0.03 0.31 0.76 -0.75 4.58 4.92 2oxnA1 CYS 124 HB2 0.07 -0.06 -0.13 -0.04 2.97 2.82 2oxnA1 CYS 124 HB3 0.09 -0.08 0.07 -0.04 2.97 3.00 2oxnA1 LYS 125 H 0.02 0.24 0.17 -0.55 8.42 8.29 2oxnA1 LYS 125 HA 0.01 0.09 0.10 -0.75 4.32 3.77 2oxnA1 LYS 125 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 2oxnA1 LYS 125 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 2oxnA1 LYS 125 HG2 -0.01 0.02 -0.29 -0.04 1.46 1.14 2oxnA1 LYS 125 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 2oxnA1 LYS 125 HD2 -0.00 0.01 0.00 -0.04 1.69 1.65 2oxnA1 LYS 125 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 2oxnA1 LYS 125 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 2oxnA1 LYS 125 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2oxnA1 ALA 126 H -0.00 0.05 -0.21 -0.55 8.40 7.70 2oxnA1 ALA 126 HA -0.04 0.11 0.40 -0.75 4.34 4.05 2oxnA1 ALA 126 HB3 -0.09 -0.00 0.02 -0.04 1.41 1.30 2oxnA1 ILE 127 H -0.01 0.19 -0.42 -0.55 8.25 7.47 2oxnA1 ILE 127 HA -0.03 0.10 0.64 -0.75 4.18 4.13 2oxnA1 ILE 127 HB 0.06 0.00 0.08 -0.04 1.89 1.98 2oxnA1 ILE 127 HG12 -0.05 -0.01 -0.12 -0.04 1.49 1.26 2oxnA1 ILE 127 HG13 0.07 -0.12 -0.25 -0.04 1.21 0.87 2oxnA1 ILE 127 HG23 0.08 0.01 -0.22 -0.04 0.93 0.76 2oxnA1 ILE 127 HD13 -0.24 0.02 -0.19 -0.04 0.88 0.42 2oxnA1 GLY 128 H 0.07 0.22 0.05 -0.55 8.43 8.22 2oxnA1 GLY 128 HA2 0.11 0.26 0.39 -0.51 4.01 4.27 2oxnA1 GLY 128 HA3 0.02 0.05 0.29 -0.51 4.01 3.85 2oxnA1 ASN 129 H -0.07 0.17 0.19 -0.55 8.53 8.27 2oxnA1 ASN 129 HA -0.22 0.13 0.38 -0.75 4.76 4.30 2oxnA1 ASN 129 HB2 -0.22 -0.05 0.15 -0.04 2.88 2.72 2oxnA1 ASN 129 HB3 -0.23 0.03 0.09 -0.04 2.79 2.65 2oxnA1 ASN 129 HD21 -0.09 0.00 0.03 -0.04 7.03 6.93 2oxnA1 ASN 129 HD22 -0.04 0.04 0.03 -0.04 7.74 7.72 2oxnA1 ARG 130 H -0.04 0.57 -0.44 -0.55 8.46 7.99 2oxnA1 ARG 130 HA -0.17 -0.03 0.73 -0.75 4.34 4.12 2oxnA1 ARG 130 HB2 -0.01 0.06 -0.02 -0.04 1.90 1.89 2oxnA1 ARG 130 HB3 -0.05 -0.08 0.07 -0.04 1.80 1.70 2oxnA1 ARG 130 HG2 -0.08 -0.06 0.06 -0.04 1.67 1.55 2oxnA1 ARG 130 HG3 -0.07 -0.05 0.06 -0.04 1.67 1.57 2oxnA1 ARG 130 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.14 2oxnA1 ARG 130 HD3 -0.03 0.19 0.21 -0.04 3.22 3.55 2oxnA1 ALA 131 H 0.10 0.41 -0.25 -0.55 8.40 8.12 2oxnA1 ALA 131 HA 0.08 0.11 0.55 -0.75 4.34 4.34 2oxnA1 ALA 131 HB3 0.16 -0.00 -0.07 -0.04 1.41 1.46 2oxnA1 PHE 132 H 0.34 0.25 0.09 -0.55 8.34 8.46 2oxnA1 PHE 132 HA 0.08 0.21 0.14 -0.75 4.62 4.29 2oxnA1 PHE 132 HB2 0.03 -0.01 0.13 -0.04 3.15 3.25 2oxnA1 PHE 132 HB3 0.11 -0.04 0.07 -0.04 3.06 3.15 2oxnA1 PHE 132 HD2 0.10 0.05 0.07 -0.04 7.28 7.46 2oxnA1 PHE 132 HE2 -0.10 -0.03 0.06 -0.04 7.38 7.27 2oxnA1 PHE 132 HZ -1.10 0.03 0.06 -0.04 7.32 6.27 2oxnA1 GLY 133 H 0.15 0.22 -0.28 -0.55 8.43 7.97 2oxnA1 GLY 133 HA2 0.19 0.16 0.29 -0.51 4.01 4.14 2oxnA1 GLY 133 HA3 0.07 -0.02 0.21 -0.51 4.01 3.76 2oxnA1 GLU 134 H -0.13 0.18 0.11 -0.55 8.60 8.22 2oxnA1 GLU 134 HA -0.36 0.05 0.87 -0.75 4.29 4.10 2oxnA1 GLU 134 HB2 -0.15 0.06 -0.03 -0.04 2.09 1.93 2oxnA1 GLU 134 HB3 -0.28 -0.00 0.15 -0.04 1.99 1.81 2oxnA1 GLU 134 HG2 -1.47 -0.04 -0.14 -0.04 2.34 0.66 2oxnA1 GLU 134 HG3 -0.33 0.01 -0.05 -0.04 2.34 1.93 2oxnA1 ASP 135 H -0.05 0.11 0.04 -0.55 8.40 7.95 2oxnA1 ASP 135 HA -0.04 0.23 0.59 -0.75 4.63 4.66 2oxnA1 ASP 135 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 2oxnA1 ASP 135 HB3 -0.02 0.16 -0.05 -0.04 2.70 2.75 2oxnA1 VAL 136 H -0.01 0.22 0.10 -0.55 8.24 8.00 2oxnA1 VAL 136 HA -0.02 0.14 0.24 -0.75 4.13 3.73 2oxnA1 VAL 136 HB -0.00 -0.02 0.11 -0.04 2.12 2.17 2oxnA1 VAL 136 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 2oxnA1 VAL 136 HG23 -0.00 0.05 0.05 -0.04 0.95 1.00 2oxnA1 GLN 137 H 0.00 0.07 -0.13 -0.55 8.47 7.87 2oxnA1 GLN 137 HA -0.00 0.16 0.34 -0.75 4.36 4.10 2oxnA1 GLN 137 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 2oxnA1 GLN 137 HB3 0.01 0.09 0.00 -0.04 2.02 2.08 2oxnA1 GLN 137 HG2 0.00 -0.09 0.02 -0.04 2.40 2.30 2oxnA1 GLN 137 HG3 0.01 0.08 0.00 -0.04 2.39 2.44 2oxnA1 GLN 137 HE21 -0.00 0.09 -0.07 -0.04 6.97 6.95 2oxnA1 GLN 137 HE22 0.00 -0.06 -0.06 -0.04 7.69 7.53 2oxnA1 THR 138 H 0.04 -0.00 -0.25 -0.55 8.28 7.52 2oxnA1 THR 138 HA 0.18 0.13 0.38 -0.75 4.39 4.34 2oxnA1 THR 138 HB 0.06 -0.18 0.07 -0.04 4.32 4.23 2oxnA1 THR 138 HG23 0.11 0.06 -0.02 -0.04 1.22 1.33 2oxnA1 VAL 139 H 0.04 0.42 -0.24 -0.55 8.24 7.91 2oxnA1 VAL 139 HA 0.13 0.02 0.26 -0.75 4.13 3.79 2oxnA1 VAL 139 HB -0.02 0.07 0.03 -0.04 2.12 2.16 2oxnA1 VAL 139 HG13 -0.06 0.04 -0.15 -0.04 0.97 0.76 2oxnA1 VAL 139 HG23 0.02 -0.06 -0.16 -0.04 0.95 0.72 2oxnA1 LEU 140 H -0.02 0.53 -0.11 -0.55 8.37 8.23 2oxnA1 LEU 140 HA -0.10 0.05 0.39 -0.75 4.35 3.92 2oxnA1 LEU 140 HB2 -0.03 0.01 0.14 -0.04 1.64 1.71 2oxnA1 LEU 140 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 2oxnA1 LEU 140 HG -0.06 0.01 0.06 -0.04 1.64 1.62 2oxnA1 LEU 140 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2oxnA1 LEU 140 HD23 -0.08 0.02 0.04 -0.04 0.89 0.83 2oxnA1 LYS 141 H -0.02 0.57 -0.15 -0.55 8.42 8.27 2oxnA1 LYS 141 HA -0.12 0.03 0.30 -0.75 4.32 3.77 2oxnA1 LYS 141 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 2oxnA1 LYS 141 HB3 -0.14 0.05 0.16 -0.04 1.79 1.82 2oxnA1 LYS 141 HG2 -0.56 -0.04 -0.13 -0.04 1.46 0.69 2oxnA1 LYS 141 HG3 -0.18 -0.01 0.04 -0.04 1.46 1.28 2oxnA1 LYS 141 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 2oxnA1 LYS 141 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 2oxnA1 LYS 141 HE2 -0.13 -0.03 -0.02 -0.04 2.99 2.76 2oxnA1 LYS 141 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.85 2oxnA1 HIS 142 H 0.06 0.39 -0.26 -0.55 8.41 8.06 2oxnA1 HIS 142 HA 0.01 0.05 0.53 -0.75 4.63 4.47 2oxnA1 HIS 142 HB2 0.21 0.12 0.15 -0.04 3.26 3.69 2oxnA1 HIS 142 HB3 0.36 -0.02 0.05 -0.04 3.20 3.55 2oxnA1 HIS 142 HD2 0.17 0.09 -0.48 -0.04 6.97 6.71 2oxnA1 HIS 142 HE1 0.07 -0.02 0.02 -0.04 7.75 7.77 2oxnA1 SER 143 H -0.34 0.61 0.11 -0.55 8.46 8.30 2oxnA1 SER 143 HA -1.15 0.01 0.54 -0.75 4.49 3.15 2oxnA1 SER 143 HB2 -0.48 -0.02 0.04 -0.04 3.95 3.44 2oxnA1 SER 143 HB3 -0.86 -0.01 0.17 -0.04 3.93 3.19 2oxnA1 SER 144 H -0.16 0.56 -0.20 -0.55 8.46 8.11 2oxnA1 SER 144 HA -0.07 0.03 0.42 -0.75 4.49 4.12 2oxnA1 SER 144 HB2 -0.08 0.11 0.08 -0.04 3.95 4.01 2oxnA1 SER 144 HB3 -0.05 -0.04 0.00 -0.04 3.93 3.80 2oxnA1 ALA 145 H -0.08 0.30 -0.30 -0.55 8.40 7.77 2oxnA1 ALA 145 HA -0.03 0.04 0.52 -0.75 4.34 4.11 2oxnA1 ALA 145 HB3 -0.03 0.03 0.17 -0.04 1.41 1.53 2oxnA1 PHE 146 H 0.06 0.50 -0.10 -0.55 8.34 8.26 2oxnA1 PHE 146 HA -0.02 0.11 0.44 -0.75 4.62 4.40 2oxnA1 PHE 146 HB2 0.02 0.01 0.16 -0.04 3.15 3.30 2oxnA1 PHE 146 HB3 -0.11 0.09 0.21 -0.04 3.06 3.21 2oxnA1 PHE 146 HD2 0.04 0.03 -0.04 -0.04 7.28 7.27 2oxnA1 PHE 146 HE2 0.17 0.01 -0.11 -0.04 7.38 7.41 2oxnA1 PHE 146 HZ 0.12 0.09 -0.02 -0.04 7.32 7.46 2oxnA1 LEU 147 H 0.09 0.67 -0.09 -0.55 8.37 8.49 2oxnA1 LEU 147 HA 0.10 0.02 0.42 -0.75 4.35 4.13 2oxnA1 LEU 147 HB2 0.01 0.09 0.18 -0.04 1.64 1.87 2oxnA1 LEU 147 HB3 0.03 0.05 0.02 -0.04 1.64 1.70 2oxnA1 LEU 147 HG 0.06 -0.01 0.07 -0.04 1.64 1.72 2oxnA1 LEU 147 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.67 2oxnA1 LEU 147 HD23 0.07 0.05 0.05 -0.04 0.89 1.02 2oxnA1 ARG 148 H 0.01 0.50 -0.16 -0.55 8.46 8.25 2oxnA1 ARG 148 HA 0.02 0.03 0.45 -0.75 4.34 4.09 2oxnA1 ARG 148 HB2 -0.00 0.06 0.17 -0.04 1.90 2.09 2oxnA1 ARG 148 HB3 0.00 0.09 0.19 -0.04 1.80 2.04 2oxnA1 ARG 148 HG2 0.02 -0.03 -0.12 -0.04 1.67 1.50 2oxnA1 ARG 148 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 2oxnA1 ARG 148 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 2oxnA1 ARG 148 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 2oxnA1 GLY 149 H -0.02 0.48 -0.13 -0.55 8.43 8.22 2oxnA1 GLY 149 HA2 0.18 -0.04 0.49 -0.51 4.01 4.14 2oxnA1 GLY 149 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 2oxnA1 MET 150 H -0.08 0.48 -0.09 -0.55 8.47 8.23 2oxnA1 MET 150 HA -0.08 0.01 0.35 -0.75 4.52 4.05 2oxnA1 MET 150 HB2 0.02 0.11 0.17 -0.04 2.15 2.41 2oxnA1 MET 150 HB3 0.01 0.07 -0.02 -0.04 2.03 2.04 2oxnA1 MET 150 HG2 -0.07 -0.02 0.06 -0.04 2.63 2.55 2oxnA1 MET 150 HG3 -0.25 0.03 0.05 -0.04 2.56 2.35 2oxnA1 MET 150 HE3 0.07 0.05 0.04 -0.04 2.10 2.23 2oxnA1 LYS 151 H 0.02 0.58 -0.09 -0.55 8.42 8.38 2oxnA1 LYS 151 HA 0.03 0.12 0.43 -0.75 4.32 4.14 2oxnA1 LYS 151 HB2 0.04 0.06 0.16 -0.04 1.87 2.08 2oxnA1 LYS 151 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 2oxnA1 LYS 151 HG2 0.03 0.05 0.06 -0.04 1.46 1.56 2oxnA1 LYS 151 HG3 0.03 0.14 0.10 -0.04 1.46 1.69 2oxnA1 LYS 151 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 2oxnA1 LYS 151 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2oxnA1 LYS 151 HE2 0.03 -0.07 0.03 -0.04 2.99 2.94 2oxnA1 LYS 151 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 2oxnA1 ALA 152 H 0.09 0.46 -0.27 -0.55 8.40 8.13 2oxnA1 ALA 152 HA 0.10 0.00 0.37 -0.75 4.34 4.06 2oxnA1 ALA 152 HB3 0.27 0.01 0.12 -0.04 1.41 1.77 2oxnA1 VAL 153 H 0.02 0.38 -0.32 -0.55 8.24 7.77 2oxnA1 VAL 153 HA 0.09 0.15 0.89 -0.75 4.13 4.51 2oxnA1 VAL 153 HB 0.07 -0.05 0.12 -0.04 2.12 2.21 2oxnA1 VAL 153 HG13 -0.49 -0.02 -0.06 -0.04 0.97 0.35 2oxnA1 VAL 153 HG23 -0.18 0.03 -0.04 -0.04 0.95 0.72 2oxnA1 GLY 154 H 0.04 0.43 -0.25 -0.55 8.43 8.10 2oxnA1 GLY 154 HA2 0.03 0.11 0.27 -0.51 4.01 3.91 2oxnA1 GLY 154 HA3 0.04 -0.05 0.41 -0.51 4.01 3.89 2oxnA1 MET 155 H 0.00 0.36 0.01 -0.55 8.47 8.30 2oxnA1 MET 155 HA -0.00 0.18 0.92 -0.75 4.52 4.86 2oxnA1 MET 155 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 2oxnA1 MET 155 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.05 2oxnA1 MET 155 HG2 0.00 0.29 -0.11 -0.04 2.63 2.77 2oxnA1 MET 155 HG3 -0.02 0.20 0.29 -0.04 2.56 3.00 2oxnA1 MET 155 HE3 -0.03 0.07 -0.09 -0.04 2.10 2.02 2oxnA1 ALA 156 H 0.02 0.25 0.18 -0.55 8.40 8.30 2oxnA1 ALA 156 HA 0.04 0.04 0.53 -0.75 4.34 4.21 2oxnA1 ALA 156 HB3 0.06 0.03 0.08 -0.04 1.41 1.55 2oxnA1 THR 157 H 0.07 0.06 0.26 -0.55 8.28 8.12 2oxnA1 THR 157 HA 0.08 0.30 0.96 -0.75 4.39 4.97 2oxnA1 THR 157 HB 0.08 -0.02 0.14 -0.04 4.32 4.48 2oxnA1 THR 157 HG23 0.06 0.04 0.03 -0.04 1.22 1.31 2oxnA1 THR 158 H 0.11 0.71 0.20 -0.55 8.28 8.74 2oxnA1 THR 158 HA 0.14 0.25 0.82 -0.75 4.39 4.85 2oxnA1 THR 158 HB 0.19 -0.15 0.02 -0.04 4.32 4.34 2oxnA1 THR 158 HG23 0.35 -0.03 -0.48 -0.04 1.22 1.02 2oxnA1 GLY 159 H 0.06 0.51 0.22 -0.55 8.43 8.67 2oxnA1 GLY 159 HA2 0.04 0.28 0.69 -0.51 4.01 4.51 2oxnA1 GLY 159 HA3 0.08 -0.03 0.32 -0.51 4.01 3.88 2oxnA1 LYS 160 H 0.03 0.46 0.35 -0.55 8.42 8.70 2oxnA1 LYS 160 HA 0.09 0.16 0.60 -0.75 4.32 4.41 2oxnA1 LYS 160 HB2 -0.71 -0.03 0.05 -0.04 1.87 1.15 2oxnA1 LYS 160 HB3 -0.12 0.09 -0.22 -0.04 1.79 1.50 2oxnA1 LYS 160 HG2 -0.18 0.09 -0.17 -0.04 1.46 1.16 2oxnA1 LYS 160 HG3 -0.87 -0.12 -0.18 -0.04 1.46 0.24 2oxnA1 LYS 160 HD2 -0.21 -0.03 -0.16 -0.04 1.69 1.25 2oxnA1 LYS 160 HD3 -0.04 0.08 -0.39 -0.04 1.68 1.28 2oxnA1 LYS 160 HE2 -0.05 0.00 -0.08 -0.04 2.99 2.82 2oxnA1 LYS 160 HE3 -0.11 -0.12 -0.08 -0.04 2.99 2.64 2oxnA1 HIS 161 H 0.37 -0.05 0.02 -0.55 8.41 8.20 2oxnA1 HIS 161 HA 0.10 0.45 0.36 -0.75 4.63 4.79 2oxnA1 HIS 161 HB2 0.14 -0.16 0.09 -0.04 3.26 3.30 2oxnA1 HIS 161 HB3 0.08 0.11 -0.27 -0.04 3.20 3.08 2oxnA1 HIS 161 HD2 -0.01 0.13 -0.13 -0.04 6.97 6.91 2oxnA1 HIS 161 HE1 -0.07 0.05 -0.10 -0.04 7.75 7.59 2oxnA1 PHE 162 H 0.01 0.60 0.12 -0.55 8.34 8.52 2oxnA1 PHE 162 HA -1.59 -0.02 0.22 -0.75 4.62 2.48 2oxnA1 PHE 162 HB2 -0.65 0.06 -0.07 -0.04 3.15 2.45 2oxnA1 PHE 162 HB3 -0.35 0.04 -0.09 -0.04 3.06 2.62 2oxnA1 PHE 162 HD2 -0.61 -0.04 -0.21 -0.04 7.28 6.38 2oxnA1 PHE 162 HE2 -0.01 0.07 -0.11 -0.04 7.38 7.28 2oxnA1 PHE 162 HZ 0.06 -0.01 -0.10 -0.04 7.32 7.22 2oxnA1 PRO 163 HA -1.84 0.07 0.24 -0.51 4.44 2.40 2oxnA1 PRO 163 HB2 -1.09 -0.02 0.09 -0.04 2.28 1.22 2oxnA1 PRO 163 HB3 -1.93 0.08 0.06 -0.04 2.02 0.19 2oxnA1 PRO 163 HG2 -1.89 0.04 -0.06 -0.04 2.03 0.07 2oxnA1 PRO 163 HG3 -3.42 0.04 0.05 -0.04 2.03 -1.35 2oxnA1 PRO 163 HD2 -0.86 0.06 0.22 -0.04 3.68 3.07 2oxnA1 PRO 163 HD3 -1.48 0.14 0.27 -0.04 3.65 2.53 2oxnA1 GLY 164 H -0.36 0.40 0.01 -0.55 8.43 7.93 2oxnA1 GLY 164 HA2 0.27 -0.07 0.28 -0.51 4.01 3.97 2oxnA1 GLY 164 HA3 0.05 0.13 0.79 -0.51 4.01 4.47 2oxnA1 HIS 165 H 0.26 0.10 0.19 -0.55 8.41 8.41 2oxnA1 HIS 165 HA 0.00 0.22 0.70 -0.75 4.63 4.79 2oxnA1 HIS 165 HB2 0.05 0.04 0.07 -0.04 3.26 3.38 2oxnA1 HIS 165 HB3 0.06 0.02 0.03 -0.04 3.20 3.27 2oxnA1 HIS 165 HD2 -0.18 -0.05 -0.05 -0.04 6.97 6.64 2oxnA1 HIS 165 HE1 -0.09 0.01 0.01 -0.04 7.75 7.64 2oxnA1 GLY 166 H 0.11 0.05 -0.11 -0.55 8.43 7.94 2oxnA1 GLY 166 HA2 0.09 0.09 0.13 -0.51 4.01 3.81 2oxnA1 GLY 166 HA3 0.05 0.23 0.30 -0.51 4.01 4.08 2oxnA1 ALA 167 H 0.02 0.08 -0.37 -0.55 8.40 7.59 2oxnA1 ALA 167 HA 0.01 0.20 0.71 -0.75 4.34 4.51 2oxnA1 ALA 167 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2oxnA1 VAL 168 H -0.01 0.28 -0.26 -0.55 8.24 7.70 2oxnA1 VAL 168 HA -0.08 0.08 0.68 -0.75 4.13 4.05 2oxnA1 VAL 168 HB -0.04 0.01 0.18 -0.04 2.12 2.23 2oxnA1 VAL 168 HG13 -0.10 0.04 -0.00 -0.04 0.97 0.86 2oxnA1 VAL 168 HG23 -0.46 -0.01 -0.08 -0.04 0.95 0.35 2oxnA1 ILE 169 H -0.02 0.12 0.27 -0.55 8.25 8.08 2oxnA1 ILE 169 HA -0.00 0.22 0.84 -0.75 4.18 4.49 2oxnA1 ILE 169 HB -0.00 -0.02 0.02 -0.04 1.89 1.85 2oxnA1 ILE 169 HG12 0.01 0.04 -0.35 -0.04 1.49 1.15 2oxnA1 ILE 169 HG13 0.00 -0.12 -0.77 -0.04 1.21 0.28 2oxnA1 ILE 169 HG23 0.01 0.03 0.07 -0.04 0.93 0.99 2oxnA1 ILE 169 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.82 2oxnA1 ALA 170 H -0.03 0.00 0.18 -0.55 8.40 8.01 2oxnA1 ALA 170 HA -0.03 0.20 0.85 -0.75 4.34 4.61 2oxnA1 ALA 170 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2oxnA1 ASP 171 H -0.09 0.22 0.14 -0.55 8.40 8.12 2oxnA1 ASP 171 HA -0.13 0.14 0.90 -0.75 4.63 4.78 2oxnA1 ASP 171 HB2 -0.16 0.06 0.05 -0.04 2.71 2.61 2oxnA1 ASP 171 HB3 -0.40 0.04 0.16 -0.04 2.70 2.46 2oxnA1 SER 172 H -0.09 0.21 0.11 -0.55 8.46 8.14 2oxnA1 SER 172 HA -0.06 0.13 0.48 -0.75 4.49 4.28 2oxnA1 SER 172 HB2 -0.06 0.07 0.09 -0.04 3.95 4.01 2oxnA1 SER 172 HB3 0.01 -0.10 0.15 -0.04 3.93 3.95 2oxnA1 HIS 173 H -0.25 0.01 -0.31 -0.55 8.41 7.32 2oxnA1 HIS 173 HA -0.01 0.02 0.23 -0.75 4.63 4.11 2oxnA1 HIS 173 HB2 -0.03 0.22 0.17 -0.04 3.26 3.59 2oxnA1 HIS 173 HB3 -0.01 -0.02 0.18 -0.04 3.20 3.30 2oxnA1 HIS 173 HD2 -0.03 0.07 -0.17 -0.04 6.97 6.80 2oxnA1 HIS 173 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.68 2oxnA1 LEU 174 H 0.02 -0.08 -0.56 -0.55 8.37 7.20 2oxnA1 LEU 174 HA 0.04 0.21 0.74 -0.75 4.35 4.59 2oxnA1 LEU 174 HB2 0.05 0.06 -0.06 -0.04 1.64 1.64 2oxnA1 LEU 174 HB3 0.05 -0.13 0.14 -0.04 1.64 1.66 2oxnA1 LEU 174 HG 0.00 0.18 -0.19 -0.04 1.64 1.60 2oxnA1 LEU 174 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 2oxnA1 LEU 174 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 2oxnA1 GLU 175 H 0.05 0.13 0.12 -0.55 8.60 8.35 2oxnA1 GLU 175 HA 0.05 0.15 0.56 -0.75 4.29 4.29 2oxnA1 GLU 175 HB2 0.09 -0.06 0.11 -0.04 2.09 2.18 2oxnA1 GLU 175 HB3 0.10 0.13 0.09 -0.04 1.99 2.26 2oxnA1 GLU 175 HG2 0.03 0.09 0.05 -0.04 2.34 2.47 2oxnA1 GLU 175 HG3 0.04 -0.07 0.06 -0.04 2.34 2.33 2oxnA1 THR 176 H 0.06 0.02 -0.19 -0.55 8.28 7.62 2oxnA1 THR 176 HA -0.09 0.34 0.96 -0.75 4.39 4.85 2oxnA1 THR 176 HB -0.15 -0.04 -0.09 -0.04 4.32 4.00 2oxnA1 THR 176 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 2oxnA1 PRO 177 HA 0.01 -0.06 0.59 -0.51 4.44 4.48 2oxnA1 PRO 177 HB2 -0.21 -0.03 -0.02 -0.04 2.28 1.98 2oxnA1 PRO 177 HB3 -0.08 0.04 0.15 -0.04 2.02 2.09 2oxnA1 PRO 177 HG2 -0.06 0.02 0.10 -0.04 2.03 2.04 2oxnA1 PRO 177 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2oxnA1 PRO 177 HD2 -0.15 0.49 0.40 -0.04 3.68 4.39 2oxnA1 PRO 177 HD3 0.01 0.30 0.22 -0.04 3.65 4.14 2oxnA1 TYR 178 H 0.09 0.13 0.23 -0.55 8.29 8.19 2oxnA1 TYR 178 HA -0.23 0.25 0.94 -0.75 4.56 4.77 2oxnA1 TYR 178 HB2 -0.08 -0.06 0.09 -0.04 3.06 2.97 2oxnA1 TYR 178 HB3 -0.08 -0.00 -0.04 -0.04 2.98 2.81 2oxnA1 TYR 178 HD2 -0.08 -0.01 -0.22 -0.04 7.15 6.80 2oxnA1 TYR 178 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.72 2oxnA1 ASP 179 H -0.28 0.86 0.27 -0.55 8.40 8.70 2oxnA1 ASP 179 HA -0.04 0.07 0.74 -0.75 4.63 4.64 2oxnA1 ASP 179 HB2 -0.28 0.00 -0.09 -0.04 2.71 2.30 2oxnA1 ASP 179 HB3 -0.36 0.06 0.10 -0.04 2.70 2.46 2oxnA1 GLU 180 H 0.06 0.16 0.03 -0.55 8.60 8.30 2oxnA1 GLU 180 HA 0.21 0.14 0.31 -0.75 4.29 4.20 2oxnA1 GLU 180 HB2 0.08 -0.01 0.03 -0.04 2.09 2.15 2oxnA1 GLU 180 HB3 0.15 0.04 0.10 -0.04 1.99 2.24 2oxnA1 GLU 180 HG2 0.10 -0.09 -0.15 -0.04 2.34 2.15 2oxnA1 GLU 180 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 2oxnA1 ARG 181 H 0.13 0.02 -0.41 -0.55 8.46 7.65 2oxnA1 ARG 181 HA 0.03 0.03 0.43 -0.75 4.34 4.07 2oxnA1 ARG 181 HB2 0.13 -0.01 -0.07 -0.04 1.90 1.91 2oxnA1 ARG 181 HB3 0.07 0.08 0.02 -0.04 1.80 1.92 2oxnA1 ARG 181 HG2 0.03 0.02 0.04 -0.04 1.67 1.73 2oxnA1 ARG 181 HG3 0.06 -0.07 0.01 -0.04 1.67 1.62 2oxnA1 ARG 181 HD2 0.04 0.08 0.07 -0.04 3.22 3.37 2oxnA1 ARG 181 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 2oxnA1 GLU 182 H -0.14 0.11 0.20 -0.55 8.60 8.22 2oxnA1 GLU 182 HA -0.60 0.14 0.57 -0.75 4.29 3.65 2oxnA1 GLU 182 HB2 -0.15 -0.06 0.12 -0.04 2.09 1.96 2oxnA1 GLU 182 HB3 -0.21 0.04 0.06 -0.04 1.99 1.83 2oxnA1 GLU 182 HG2 -0.77 0.05 0.07 -0.04 2.34 1.65 2oxnA1 GLU 182 HG3 -0.46 0.01 0.10 -0.04 2.34 1.95 2oxnA1 THR 183 H 0.03 0.11 -0.10 -0.55 8.28 7.78 2oxnA1 THR 183 HA 0.24 0.24 0.67 -0.75 4.39 4.79 2oxnA1 THR 183 HB 0.03 0.16 -0.05 -0.04 4.32 4.42 2oxnA1 THR 183 HG23 0.03 -0.01 0.01 -0.04 1.22 1.20 2oxnA1 ILE 184 H 0.33 0.28 0.02 -0.55 8.25 8.33 2oxnA1 ILE 184 HA 0.05 0.15 0.69 -0.75 4.18 4.31 2oxnA1 ILE 184 HB -0.10 -0.03 0.16 -0.04 1.89 1.87 2oxnA1 ILE 184 HG12 -0.45 0.06 -0.05 -0.04 1.49 1.01 2oxnA1 ILE 184 HG13 -0.19 -0.04 -0.11 -0.04 1.21 0.83 2oxnA1 ILE 184 HG23 0.10 0.03 -0.19 -0.04 0.93 0.84 2oxnA1 ILE 184 HD13 -0.85 0.04 -0.06 -0.04 0.88 -0.02 2oxnA1 ALA 185 H 0.10 0.17 -0.09 -0.55 8.40 8.03 2oxnA1 ALA 185 HA 0.08 0.13 0.23 -0.75 4.34 4.02 2oxnA1 ALA 185 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 2oxnA1 GLN 186 H 0.03 0.08 -0.24 -0.55 8.47 7.80 2oxnA1 GLN 186 HA 0.02 0.12 0.45 -0.75 4.36 4.19 2oxnA1 GLN 186 HB2 0.01 -0.02 0.06 -0.04 2.15 2.15 2oxnA1 GLN 186 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.94 2oxnA1 GLN 186 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 2oxnA1 GLN 186 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 2oxnA1 GLN 186 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 2oxnA1 GLN 186 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2oxnA1 ASP 187 H 0.01 0.06 -0.16 -0.55 8.40 7.77 2oxnA1 ASP 187 HA 0.03 -0.00 0.36 -0.75 4.63 4.26 2oxnA1 ASP 187 HB2 -0.05 0.18 0.20 -0.04 2.71 3.00 2oxnA1 ASP 187 HB3 0.04 -0.02 0.18 -0.04 2.70 2.86 2oxnA1 MET 188 H 0.01 0.45 -0.12 -0.55 8.47 8.27 2oxnA1 MET 188 HA 0.17 0.09 0.47 -0.75 4.52 4.50 2oxnA1 MET 188 HB2 -0.07 0.01 0.06 -0.04 2.15 2.11 2oxnA1 MET 188 HB3 0.06 0.04 -0.03 -0.04 2.03 2.06 2oxnA1 MET 188 HG2 0.15 -0.03 -0.01 -0.04 2.63 2.71 2oxnA1 MET 188 HG3 -0.16 -0.03 0.06 -0.04 2.56 2.39 2oxnA1 MET 188 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.02 2oxnA1 ALA 189 H 0.06 0.48 -0.21 -0.55 8.40 8.18 2oxnA1 ALA 189 HA 0.07 0.02 0.41 -0.75 4.34 4.08 2oxnA1 ALA 189 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2oxnA1 ILE 190 H 0.02 0.36 -0.35 -0.55 8.25 7.73 2oxnA1 ILE 190 HA -0.06 0.01 0.40 -0.75 4.18 3.77 2oxnA1 ILE 190 HB -0.20 0.19 0.14 -0.04 1.89 1.97 2oxnA1 ILE 190 HG12 -0.07 -0.02 0.04 -0.04 1.49 1.40 2oxnA1 ILE 190 HG13 -0.04 0.01 0.05 -0.04 1.21 1.19 2oxnA1 ILE 190 HG23 -0.29 0.01 -0.11 -0.04 0.93 0.50 2oxnA1 ILE 190 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 2oxnA1 PHE 191 H 0.15 0.25 -0.13 -0.55 8.34 8.05 2oxnA1 PHE 191 HA 0.02 0.02 0.38 -0.75 4.62 4.28 2oxnA1 PHE 191 HB2 0.15 0.12 0.13 -0.04 3.15 3.50 2oxnA1 PHE 191 HB3 0.18 0.03 -0.06 -0.04 3.06 3.17 2oxnA1 PHE 191 HD2 -0.00 0.16 -0.08 -0.04 7.28 7.31 2oxnA1 PHE 191 HE2 -0.02 -0.04 -0.48 -0.04 7.38 6.80 2oxnA1 PHE 191 HZ 0.02 -0.19 -0.85 -0.04 7.32 6.26 2oxnA1 ARG 192 H 0.20 0.64 -0.04 -0.55 8.46 8.71 2oxnA1 ARG 192 HA 0.12 0.08 0.42 -0.75 4.34 4.20 2oxnA1 ARG 192 HB2 0.12 -0.02 0.05 -0.04 1.90 2.00 2oxnA1 ARG 192 HB3 0.08 0.04 0.14 -0.04 1.80 2.02 2oxnA1 ARG 192 HG2 0.06 0.01 -0.26 -0.04 1.67 1.43 2oxnA1 ARG 192 HG3 0.07 0.07 0.02 -0.04 1.67 1.79 2oxnA1 ARG 192 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.15 2oxnA1 ARG 192 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 2oxnA1 ALA 193 H 0.04 0.54 -0.22 -0.55 8.40 8.21 2oxnA1 ALA 193 HA 0.02 0.02 0.37 -0.75 4.34 3.99 2oxnA1 ALA 193 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2oxnA1 GLN 194 H -0.01 0.45 -0.11 -0.55 8.47 8.26 2oxnA1 GLN 194 HA -0.01 0.03 0.40 -0.75 4.36 4.03 2oxnA1 GLN 194 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 2oxnA1 GLN 194 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.90 2oxnA1 GLN 194 HG2 -0.10 0.18 0.06 -0.04 2.40 2.50 2oxnA1 GLN 194 HG3 -0.13 -0.05 -0.06 -0.04 2.39 2.10 2oxnA1 GLN 194 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.79 2oxnA1 GLN 194 HE22 -0.15 -0.04 -0.09 -0.04 7.69 7.38 2oxnA1 ILE 195 H 0.06 0.57 -0.13 -0.55 8.25 8.20 2oxnA1 ILE 195 HA 0.13 -0.03 0.48 -0.75 4.18 4.01 2oxnA1 ILE 195 HB 0.08 0.10 0.16 -0.04 1.89 2.19 2oxnA1 ILE 195 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.37 2oxnA1 ILE 195 HG13 0.02 -0.00 0.03 -0.04 1.21 1.22 2oxnA1 ILE 195 HG23 0.17 0.00 -0.22 -0.04 0.93 0.84 2oxnA1 ILE 195 HD13 -0.07 -0.04 -0.17 -0.04 0.88 0.56 2oxnA1 GLU 196 H 0.05 0.59 -0.05 -0.55 8.60 8.65 2oxnA1 GLU 196 HA 0.04 0.09 0.38 -0.75 4.29 4.04 2oxnA1 GLU 196 HB2 0.03 0.04 0.16 -0.04 2.09 2.27 2oxnA1 GLU 196 HB3 0.02 -0.08 0.02 -0.04 1.99 1.92 2oxnA1 GLU 196 HG2 0.03 0.02 0.05 -0.04 2.34 2.41 2oxnA1 GLU 196 HG3 0.05 0.17 0.11 -0.04 2.34 2.62 2oxnA1 ALA 197 H 0.03 0.40 -0.27 -0.55 8.40 8.00 2oxnA1 ALA 197 HA 0.01 0.01 0.46 -0.75 4.34 4.06 2oxnA1 ALA 197 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2oxnA1 GLY 198 H 0.04 0.42 -0.49 -0.55 8.43 7.86 2oxnA1 GLY 198 HA2 0.04 0.08 0.32 -0.51 4.01 3.94 2oxnA1 GLY 198 HA3 0.02 0.05 0.47 -0.51 4.01 4.04 2oxnA1 VAL 199 H 0.04 0.31 -0.04 -0.55 8.24 8.01 2oxnA1 VAL 199 HA 0.04 0.24 0.62 -0.75 4.13 4.28 2oxnA1 VAL 199 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 2oxnA1 VAL 199 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 2oxnA1 VAL 199 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 2oxnA1 LEU 200 H 0.10 0.18 -0.15 -0.55 8.37 7.95 2oxnA1 LEU 200 HA 0.09 0.12 0.87 -0.75 4.35 4.68 2oxnA1 LEU 200 HB2 0.22 0.01 0.02 -0.04 1.64 1.84 2oxnA1 LEU 200 HB3 0.12 0.11 -0.01 -0.04 1.64 1.81 2oxnA1 LEU 200 HG 0.05 -0.01 -0.28 -0.04 1.64 1.35 2oxnA1 LEU 200 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.79 2oxnA1 LEU 200 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 2oxnA1 ASP 201 H 0.10 0.19 0.20 -0.55 8.40 8.35 2oxnA1 ASP 201 HA 0.05 0.13 0.73 -0.75 4.63 4.78 2oxnA1 ASP 201 HB2 0.08 0.05 0.18 -0.04 2.71 2.98 2oxnA1 ASP 201 HB3 0.05 0.03 0.07 -0.04 2.70 2.80 2oxnA1 ALA 202 H 0.16 0.34 0.23 -0.55 8.40 8.59 2oxnA1 ALA 202 HA 0.17 0.24 0.81 -0.75 4.34 4.81 2oxnA1 ALA 202 HB3 -0.13 -0.01 -0.12 -0.04 1.41 1.11 2oxnA1 MET 203 H -0.13 0.68 0.33 -0.55 8.47 8.80 2oxnA1 MET 203 HA -0.04 0.18 0.85 -0.75 4.52 4.76 2oxnA1 MET 203 HB2 -0.83 0.01 -0.25 -0.04 2.15 1.04 2oxnA1 MET 203 HB3 -0.35 0.03 -0.03 -0.04 2.03 1.64 2oxnA1 MET 203 HG2 -0.61 -0.03 -0.17 -0.04 2.63 1.77 2oxnA1 MET 203 HG3 -0.14 0.00 -0.25 -0.04 2.56 2.13 2oxnA1 MET 203 HE3 -0.59 0.01 -0.11 -0.04 2.10 1.37 2oxnA1 MET 204 H 0.07 0.69 0.23 -0.55 8.47 8.92 2oxnA1 MET 204 HA 0.14 0.33 0.88 -0.75 4.52 5.12 2oxnA1 MET 204 HB2 0.16 -0.01 -0.09 -0.04 2.15 2.17 2oxnA1 MET 204 HB3 0.03 -0.16 0.06 -0.04 2.03 1.92 2oxnA1 MET 204 HG2 0.09 0.11 -0.21 -0.04 2.63 2.58 2oxnA1 MET 204 HG3 0.04 0.17 -0.11 -0.04 2.56 2.62 2oxnA1 MET 204 HE3 -0.33 0.00 -0.15 -0.04 2.10 1.57 2oxnA1 PRO 205 HA 0.07 0.04 0.58 -0.51 4.44 4.62 2oxnA1 PRO 205 HB2 0.07 -0.05 -0.32 -0.04 2.28 1.94 2oxnA1 PRO 205 HB3 0.12 0.05 -0.13 -0.04 2.02 2.03 2oxnA1 PRO 205 HG2 0.09 -0.17 -0.05 -0.04 2.03 1.86 2oxnA1 PRO 205 HG3 0.08 0.16 -0.02 -0.04 2.03 2.20 2oxnA1 PRO 205 HD2 0.09 0.12 0.09 -0.04 3.68 3.94 2oxnA1 PRO 205 HD3 0.07 0.28 0.16 -0.04 3.65 4.12 2oxnA1 ALA 206 H -0.05 0.77 -0.04 -0.55 8.40 8.53 2oxnA1 ALA 206 HA 0.15 0.05 0.47 -0.75 4.34 4.26 2oxnA1 ALA 206 HB3 0.00 0.03 -0.16 -0.04 1.41 1.23 2oxnA1 HIS 207 H 0.14 0.20 0.06 -0.55 8.41 8.26 2oxnA1 HIS 207 HA -0.04 0.02 0.65 -0.75 4.63 4.50 2oxnA1 HIS 207 HB2 -0.01 0.01 0.10 -0.04 3.26 3.32 2oxnA1 HIS 207 HB3 -0.02 0.02 0.22 -0.04 3.20 3.38 2oxnA1 HIS 207 HD2 -0.02 0.11 0.10 -0.04 6.97 7.11 2oxnA1 HIS 207 HE1 -0.00 0.02 -0.10 -0.04 7.75 7.62 2oxnA1 VAL 208 H -0.21 0.37 -0.17 -0.55 8.24 7.67 2oxnA1 VAL 208 HA -0.43 0.35 0.72 -0.75 4.13 4.02 2oxnA1 VAL 208 HB -0.50 -0.05 -0.17 -0.04 2.12 1.36 2oxnA1 VAL 208 HG13 -0.94 -0.00 -0.37 -0.04 0.97 -0.38 2oxnA1 VAL 208 HG23 -0.56 -0.03 -0.33 -0.04 0.95 -0.01 2oxnA1 VAL 209 H -0.63 0.65 0.23 -0.55 8.24 7.94 2oxnA1 VAL 209 HA -0.29 0.17 0.67 -0.75 4.13 3.93 2oxnA1 VAL 209 HB -1.82 -0.04 0.06 -0.04 2.12 0.27 2oxnA1 VAL 209 HG13 -0.33 0.02 -0.28 -0.04 0.97 0.34 2oxnA1 VAL 209 HG23 -0.48 0.00 -0.21 -0.04 0.95 0.21 2oxnA1 TYR 210 H 0.19 0.31 0.01 -0.55 8.29 8.25 2oxnA1 TYR 210 HA 0.06 0.34 0.89 -0.75 4.56 5.09 2oxnA1 TYR 210 HB2 0.44 -0.03 0.22 -0.04 3.06 3.65 2oxnA1 TYR 210 HB3 0.24 0.02 0.09 -0.04 2.98 3.28 2oxnA1 TYR 210 HD2 -0.18 0.03 -0.02 -0.04 7.15 6.94 2oxnA1 TYR 210 HE2 -0.48 0.02 -0.02 -0.04 6.85 6.32 2oxnA1 PRO 211 HA 0.06 0.18 0.11 -0.51 4.44 4.28 2oxnA1 PRO 211 HB2 -0.07 0.05 -0.08 -0.04 2.28 2.15 2oxnA1 PRO 211 HB3 0.12 0.04 -0.00 -0.04 2.02 2.14 2oxnA1 PRO 211 HG2 0.09 0.04 -0.04 -0.04 2.03 2.09 2oxnA1 PRO 211 HG3 0.25 0.01 -0.06 -0.04 2.03 2.20 2oxnA1 PRO 211 HD2 0.15 0.36 0.06 -0.04 3.68 4.21 2oxnA1 PRO 211 HD3 0.01 0.12 -0.29 -0.04 3.65 3.45 2oxnA1 HIS 212 H 0.29 0.16 -0.32 -0.55 8.41 8.00 2oxnA1 HIS 212 HA -0.02 0.12 0.61 -0.75 4.63 4.59 2oxnA1 HIS 212 HB2 0.09 0.10 0.01 -0.04 3.26 3.43 2oxnA1 HIS 212 HB3 -0.13 0.03 0.15 -0.04 3.20 3.21 2oxnA1 HIS 212 HD2 0.10 0.02 -0.33 -0.04 6.97 6.71 2oxnA1 HIS 212 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.67 2oxnA1 TYR 213 H 0.33 0.42 -0.21 -0.55 8.29 8.27 2oxnA1 TYR 213 HA -0.18 0.18 0.92 -0.75 4.56 4.72 2oxnA1 TYR 213 HB2 0.31 0.11 0.17 -0.04 3.06 3.61 2oxnA1 TYR 213 HB3 -0.42 -0.06 -0.03 -0.04 2.98 2.44 2oxnA1 TYR 213 HD2 0.11 0.00 -0.09 -0.04 7.15 7.14 2oxnA1 TYR 213 HE2 0.12 -0.01 -0.16 -0.04 6.85 6.76 2oxnA1 ASP 214 H 0.14 0.52 0.17 -0.55 8.40 8.69 2oxnA1 ASP 214 HA -0.19 0.12 0.65 -0.75 4.63 4.46 2oxnA1 ASP 214 HB2 -0.76 0.10 -0.30 -0.04 2.71 1.71 2oxnA1 ASP 214 HB3 0.07 0.03 -0.09 -0.04 2.70 2.67 2oxnA1 ALA 215 H -0.02 0.14 0.13 -0.55 8.40 8.10 2oxnA1 ALA 215 HA 0.02 0.12 0.34 -0.75 4.34 4.06 2oxnA1 ALA 215 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2oxnA1 GLN 216 H 0.08 -0.02 -0.17 -0.55 8.47 7.80 2oxnA1 GLN 216 HA 0.02 0.22 0.72 -0.75 4.36 4.55 2oxnA1 GLN 216 HB2 0.12 -0.17 -0.05 -0.04 2.15 2.01 2oxnA1 GLN 216 HB3 0.09 0.18 -0.19 -0.04 2.02 2.06 2oxnA1 GLN 216 HG2 0.05 0.11 -0.03 -0.04 2.40 2.49 2oxnA1 GLN 216 HG3 0.04 -0.05 -0.20 -0.04 2.39 2.14 2oxnA1 GLN 216 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 2oxnA1 GLN 216 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 2oxnA1 PRO 217 HA -0.14 0.24 0.15 -0.51 4.44 4.18 2oxnA1 PRO 217 HB2 -0.05 -0.07 -0.10 -0.04 2.28 2.02 2oxnA1 PRO 217 HB3 -0.37 0.02 -0.21 -0.04 2.02 1.42 2oxnA1 PRO 217 HG2 0.05 0.05 -0.05 -0.04 2.03 2.04 2oxnA1 PRO 217 HG3 -0.14 0.07 -0.05 -0.04 2.03 1.86 2oxnA1 PRO 217 HD2 0.03 0.14 0.09 -0.04 3.68 3.90 2oxnA1 PRO 217 HD3 -0.06 0.18 0.10 -0.04 3.65 3.83 2oxnA1 ALA 218 H -0.07 0.51 0.34 -0.55 8.40 8.62 2oxnA1 ALA 218 HA 0.24 -0.04 0.37 -0.75 4.34 4.15 2oxnA1 ALA 218 HB3 -0.43 0.04 0.20 -0.04 1.41 1.18 2oxnA1 SER 219 H 0.05 0.24 -0.24 -0.55 8.46 7.96 2oxnA1 SER 219 HA 0.10 0.13 0.25 -0.75 4.49 4.21 2oxnA1 SER 219 HB2 0.10 -0.14 -0.00 -0.04 3.95 3.87 2oxnA1 SER 219 HB3 0.10 0.07 -0.43 -0.04 3.93 3.63 2oxnA1 GLY 220 H 0.12 0.48 -0.61 -0.55 8.43 7.87 2oxnA1 GLY 220 HA2 0.09 0.22 0.65 -0.51 4.01 4.46 2oxnA1 GLY 220 HA3 0.10 -0.07 0.24 -0.51 4.01 3.77 2oxnA1 SER 221 H 0.18 0.47 -0.14 -0.55 8.46 8.43 2oxnA1 SER 221 HA 0.14 0.13 0.83 -0.75 4.49 4.83 2oxnA1 SER 221 HB2 0.28 0.09 -0.35 -0.04 3.95 3.94 2oxnA1 SER 221 HB3 0.48 0.08 0.05 -0.04 3.93 4.49 2oxnA1 SER 222 H 0.09 0.21 0.18 -0.55 8.46 8.40 2oxnA1 SER 222 HA 0.07 0.46 0.57 -0.75 4.49 4.84 2oxnA1 SER 222 HB2 0.06 -0.10 0.13 -0.04 3.95 4.00 2oxnA1 SER 222 HB3 0.04 0.00 0.07 -0.04 3.93 4.00 2oxnA1 TYR 223 H 0.15 0.07 -0.13 -0.55 8.29 7.83 2oxnA1 TYR 223 HA -0.09 0.07 0.47 -0.75 4.56 4.25 2oxnA1 TYR 223 HB2 -0.14 0.04 0.10 -0.04 3.06 3.02 2oxnA1 TYR 223 HB3 -0.23 -0.07 0.06 -0.04 2.98 2.69 2oxnA1 TYR 223 HD2 -0.97 -0.03 -0.08 -0.04 7.15 6.03 2oxnA1 TYR 223 HE2 -1.11 -0.01 -0.06 -0.04 6.85 5.63 2oxnA1 TRP 224 H 0.24 0.10 -0.21 -0.55 7.97 7.55 2oxnA1 TRP 224 HA -0.13 0.01 0.41 -0.75 4.62 4.16 2oxnA1 TRP 224 HB2 0.10 0.18 0.19 -0.04 3.23 3.66 2oxnA1 TRP 224 HB3 0.12 0.02 -0.03 -0.04 3.23 3.31 2oxnA1 TRP 224 HD1 0.14 0.09 -0.07 -0.04 7.22 7.34 2oxnA1 TRP 224 HE1 0.17 0.01 0.02 -0.04 10.20 10.36 2oxnA1 TRP 224 HE3 -0.21 0.01 0.01 -0.04 7.59 7.37 2oxnA1 TRP 224 HZ2 -0.52 -0.01 0.01 -0.04 7.44 6.88 2oxnA1 TRP 224 HZ3 -0.41 0.00 -0.03 -0.04 7.13 6.66 2oxnA1 TRP 224 HH2 -1.09 -0.05 -0.04 -0.04 7.19 5.98 2oxnA1 LEU 225 H 0.21 0.70 0.01 -0.55 8.37 8.75 2oxnA1 LEU 225 HA 0.11 0.03 0.40 -0.75 4.35 4.14 2oxnA1 LEU 225 HB2 0.10 0.26 -0.08 -0.04 1.64 1.87 2oxnA1 LEU 225 HB3 0.07 0.07 -0.11 -0.04 1.64 1.64 2oxnA1 LEU 225 HG 0.20 0.09 0.02 -0.04 1.64 1.91 2oxnA1 LEU 225 HD13 0.09 -0.01 -0.42 -0.04 0.93 0.56 2oxnA1 LEU 225 HD23 0.14 -0.05 -0.22 -0.04 0.89 0.72 2oxnA1 LYS 226 H 0.03 0.36 -0.16 -0.55 8.42 8.09 2oxnA1 LYS 226 HA 0.01 0.24 0.98 -0.75 4.32 4.79 2oxnA1 LYS 226 HB2 0.01 0.04 0.23 -0.04 1.87 2.11 2oxnA1 LYS 226 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 2oxnA1 LYS 226 HG2 0.02 0.06 -0.04 -0.04 1.46 1.46 2oxnA1 LYS 226 HG3 0.03 0.15 -0.06 -0.04 1.46 1.55 2oxnA1 LYS 226 HD2 0.02 -0.10 0.01 -0.04 1.69 1.58 2oxnA1 LYS 226 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.56 2oxnA1 LYS 226 HE2 0.02 0.09 -0.45 -0.04 2.99 2.61 2oxnA1 LYS 226 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 2oxnA1 GLN 227 H -0.07 0.44 0.23 -0.55 8.47 8.52 2oxnA1 GLN 227 HA -0.06 0.03 0.34 -0.75 4.36 3.92 2oxnA1 GLN 227 HB2 -0.07 -0.03 0.17 -0.04 2.15 2.18 2oxnA1 GLN 227 HB3 -0.37 0.17 0.30 -0.04 2.02 2.07 2oxnA1 GLN 227 HG2 -0.18 -0.00 -0.14 -0.04 2.40 2.04 2oxnA1 GLN 227 HG3 -0.06 -0.00 0.06 -0.04 2.39 2.35 2oxnA1 GLN 227 HE21 0.14 -0.01 0.01 -0.04 6.97 7.07 2oxnA1 GLN 227 HE22 0.03 0.00 -0.02 -0.04 7.69 7.65 2oxnA1 VAL 228 H -0.25 0.50 -0.06 -0.55 8.24 7.89 2oxnA1 VAL 228 HA -0.11 0.05 0.58 -0.75 4.13 3.90 2oxnA1 VAL 228 HB 0.05 0.15 0.22 -0.04 2.12 2.50 2oxnA1 VAL 228 HG13 0.24 -0.02 -0.12 -0.04 0.97 1.02 2oxnA1 VAL 228 HG23 -0.89 0.01 -0.04 -0.04 0.95 -0.02 2oxnA1 LEU 229 H 0.07 0.50 -0.08 -0.55 8.37 8.31 2oxnA1 LEU 229 HA -0.11 -0.05 0.17 -0.75 4.35 3.60 2oxnA1 LEU 229 HB2 -0.36 -0.01 0.08 -0.04 1.64 1.31 2oxnA1 LEU 229 HB3 -0.07 0.22 0.04 -0.04 1.64 1.78 2oxnA1 LEU 229 HG -0.05 0.09 -0.23 -0.04 1.64 1.41 2oxnA1 LEU 229 HD13 -1.04 -0.05 -0.07 -0.04 0.93 -0.27 2oxnA1 LEU 229 HD23 -0.38 0.01 -0.11 -0.04 0.89 0.37 2oxnA1 ARG 230 H -0.00 0.24 -0.35 -0.55 8.46 7.80 2oxnA1 ARG 230 HA 0.04 0.20 0.64 -0.75 4.34 4.46 2oxnA1 ARG 230 HB2 0.00 0.07 0.19 -0.04 1.90 2.12 2oxnA1 ARG 230 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.73 2oxnA1 ARG 230 HG2 0.03 0.17 0.12 -0.04 1.67 1.95 2oxnA1 ARG 230 HG3 0.01 -0.05 0.09 -0.04 1.67 1.69 2oxnA1 ARG 230 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2oxnA1 ARG 230 HD3 0.07 0.01 -0.10 -0.04 3.22 3.16 2oxnA1 GLU 231 H -0.01 0.47 -0.04 -0.55 8.60 8.47 2oxnA1 GLU 231 HA -0.00 0.08 0.33 -0.75 4.29 3.95 2oxnA1 GLU 231 HB2 -0.03 0.20 0.25 -0.04 2.09 2.47 2oxnA1 GLU 231 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.92 2oxnA1 GLU 231 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 2oxnA1 GLU 231 HG3 -0.01 0.05 -0.06 -0.04 2.34 2.28 2oxnA1 GLU 232 H -0.02 0.40 0.13 -0.55 8.60 8.57 2oxnA1 GLU 232 HA 0.01 0.05 0.51 -0.75 4.29 4.10 2oxnA1 GLU 232 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.14 2oxnA1 GLU 232 HB3 0.00 0.06 0.25 -0.04 1.99 2.26 2oxnA1 GLU 232 HG2 0.03 -0.10 -0.02 -0.04 2.34 2.20 2oxnA1 GLU 232 HG3 0.04 0.01 -0.22 -0.04 2.34 2.12 2oxnA1 LEU 233 H 0.03 0.50 -0.14 -0.55 8.37 8.22 2oxnA1 LEU 233 HA 0.05 0.06 0.45 -0.75 4.35 4.16 2oxnA1 LEU 233 HB2 0.04 0.19 0.04 -0.04 1.64 1.87 2oxnA1 LEU 233 HB3 0.07 -0.06 0.02 -0.04 1.64 1.63 2oxnA1 LEU 233 HG 0.11 0.06 -0.13 -0.04 1.64 1.64 2oxnA1 LEU 233 HD13 0.24 -0.04 -0.15 -0.04 0.93 0.94 2oxnA1 LEU 233 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.82 2oxnA1 GLY 234 H 0.03 0.21 -0.47 -0.55 8.43 7.66 2oxnA1 GLY 234 HA2 0.02 0.19 0.26 -0.51 4.01 3.96 2oxnA1 GLY 234 HA3 0.03 -0.02 0.27 -0.51 4.01 3.78 2oxnA1 PHE 235 H 0.14 0.40 -0.01 -0.55 8.34 8.31 2oxnA1 PHE 235 HA -0.05 0.01 0.41 -0.75 4.62 4.23 2oxnA1 PHE 235 HB2 -0.12 -0.05 0.01 -0.04 3.15 2.94 2oxnA1 PHE 235 HB3 -0.13 0.06 -0.04 -0.04 3.06 2.92 2oxnA1 PHE 235 HD2 -0.09 0.05 -0.14 -0.04 7.28 7.06 2oxnA1 PHE 235 HE2 -0.09 0.15 -0.43 -0.04 7.38 6.98 2oxnA1 PHE 235 HZ -0.09 -0.04 -0.54 -0.04 7.32 6.61 2oxnA1 LYS 236 H -0.49 0.11 0.20 -0.55 8.42 7.68 2oxnA1 LYS 236 HA -0.28 0.22 0.89 -0.75 4.32 4.39 2oxnA1 LYS 236 HB2 -0.22 -0.00 0.06 -0.04 1.87 1.67 2oxnA1 LYS 236 HB3 -0.17 -0.04 0.15 -0.04 1.79 1.68 2oxnA1 LYS 236 HG2 -0.10 0.21 0.01 -0.04 1.46 1.54 2oxnA1 LYS 236 HG3 -0.08 -0.07 0.02 -0.04 1.46 1.28 2oxnA1 LYS 236 HD2 -0.08 -0.09 -0.01 -0.04 1.69 1.47 2oxnA1 LYS 236 HD3 -0.10 0.13 -0.26 -0.04 1.68 1.41 2oxnA1 LYS 236 HE2 -0.03 0.22 -0.04 -0.04 2.99 3.09 2oxnA1 LYS 236 HE3 -0.04 -0.10 -0.02 -0.04 2.99 2.78 2oxnA1 GLY 237 H -2.35 -0.05 -0.13 -0.55 8.43 5.35 2oxnA1 GLY 237 HA2 -0.35 0.13 0.46 -0.51 4.01 3.74 2oxnA1 GLY 237 HA3 -0.60 0.10 0.20 -0.51 4.01 3.20 2oxnA1 ILE 238 H -0.08 0.55 0.32 -0.55 8.25 8.49 2oxnA1 ILE 238 HA -0.07 0.10 0.58 -0.75 4.18 4.04 2oxnA1 ILE 238 HB -0.20 -0.01 0.12 -0.04 1.89 1.76 2oxnA1 ILE 238 HG12 -0.05 0.05 -0.04 -0.04 1.49 1.42 2oxnA1 ILE 238 HG13 0.03 0.01 -0.06 -0.04 1.21 1.15 2oxnA1 ILE 238 HG23 -0.34 -0.03 -0.30 -0.04 0.93 0.22 2oxnA1 ILE 238 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 2oxnA1 VAL 239 H -0.02 0.18 0.21 -0.55 8.24 8.06 2oxnA1 VAL 239 HA -0.07 0.23 1.06 -0.75 4.13 4.59 2oxnA1 VAL 239 HB 0.04 -0.00 0.27 -0.04 2.12 2.38 2oxnA1 VAL 239 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 2oxnA1 VAL 239 HG23 0.10 0.03 -0.13 -0.04 0.95 0.91 2oxnA1 PHE 240 H -0.02 0.64 0.32 -0.55 8.34 8.72 2oxnA1 PHE 240 HA 0.09 0.12 0.69 -0.75 4.62 4.77 2oxnA1 PHE 240 HB2 -0.05 -0.05 0.05 -0.04 3.15 3.06 2oxnA1 PHE 240 HB3 -0.14 0.02 -0.04 -0.04 3.06 2.86 2oxnA1 PHE 240 HD2 0.14 -0.01 -0.26 -0.04 7.28 7.11 2oxnA1 PHE 240 HE2 0.43 0.02 -0.23 -0.04 7.38 7.56 2oxnA1 PHE 240 HZ 0.26 0.06 -0.21 -0.04 7.32 7.39 2oxnA1 SER 241 H 0.18 0.28 0.26 -0.55 8.46 8.63 2oxnA1 SER 241 HA 0.09 0.15 0.74 -0.75 4.49 4.71 2oxnA1 SER 241 HB2 0.06 -0.04 0.22 -0.04 3.95 4.15 2oxnA1 SER 241 HB3 0.10 0.12 0.21 -0.04 3.93 4.31 2oxnA1 ASP 242 H 0.04 0.13 0.10 -0.55 8.40 8.12 2oxnA1 ASP 242 HA -0.03 0.10 0.60 -0.75 4.63 4.55 2oxnA1 ASP 242 HB2 -0.15 -0.01 0.02 -0.04 2.71 2.53 2oxnA1 ASP 242 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 2oxnA1 ASP 243 H -0.10 0.10 0.07 -0.55 8.40 7.93 2oxnA1 ASP 243 HA -0.05 0.12 0.53 -0.75 4.63 4.47 2oxnA1 ASP 243 HB2 -0.07 0.02 0.07 -0.04 2.71 2.68 2oxnA1 ASP 243 HB3 -0.09 0.02 0.16 -0.04 2.70 2.75 2oxnA1 LEU 244 H -0.02 0.79 0.43 -0.55 8.37 9.02 2oxnA1 LEU 244 HA -0.06 0.02 0.21 -0.75 4.35 3.78 2oxnA1 LEU 244 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 2oxnA1 LEU 244 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 2oxnA1 LEU 244 HG 0.02 0.14 0.16 -0.04 1.64 1.92 2oxnA1 LEU 244 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.74 2oxnA1 LEU 244 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 2oxnA1 SER 245 H -0.02 -0.09 -0.06 -0.55 8.46 7.74 2oxnA1 SER 245 HA -0.01 -0.04 0.48 -0.75 4.49 4.16 2oxnA1 SER 245 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.86 2oxnA1 SER 245 HB3 -0.01 -0.20 0.05 -0.04 3.93 3.73 2oxnA1 MET 246 H -0.07 0.00 -0.53 -0.55 8.47 7.32 2oxnA1 MET 246 HA -0.05 0.00 0.43 -0.75 4.52 4.15 2oxnA1 MET 246 HB2 -0.09 0.00 0.05 -0.04 2.15 2.07 2oxnA1 MET 246 HB3 -0.15 0.46 0.13 -0.04 2.03 2.43 2oxnA1 MET 246 HG2 -0.18 -0.01 -0.21 -0.04 2.63 2.19 2oxnA1 MET 246 HG3 -0.05 -0.03 0.04 -0.04 2.56 2.48 2oxnA1 MET 246 HE3 -0.27 -0.03 0.03 -0.04 2.10 1.78 2oxnA1 GLU 247 H -0.06 0.43 -0.22 -0.55 8.60 8.20 2oxnA1 GLU 247 HA 0.00 -0.08 0.50 -0.75 4.29 3.96 2oxnA1 GLU 247 HB2 -0.01 0.15 0.06 -0.04 2.09 2.24 2oxnA1 GLU 247 HB3 0.03 -0.05 -0.04 -0.04 1.99 1.89 2oxnA1 GLU 247 HG2 -0.09 -0.08 -0.06 -0.04 2.34 2.07 2oxnA1 GLU 247 HG3 -0.13 0.06 -0.02 -0.04 2.34 2.20 2oxnA1 GLY 248 H 0.04 0.02 0.17 -0.55 8.43 8.12 2oxnA1 GLY 248 HA2 0.01 0.14 0.50 -0.51 4.01 4.16 2oxnA1 GLY 248 HA3 0.02 -0.07 0.34 -0.51 4.01 3.80 2oxnA1 ALA 249 H 0.01 0.15 0.15 -0.55 8.40 8.17 2oxnA1 ALA 249 HA 0.02 0.45 0.45 -0.75 4.34 4.50 2oxnA1 ALA 249 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 2oxnA1 ALA 250 H 0.02 0.04 -0.18 -0.55 8.40 7.73 2oxnA1 ALA 250 HA 0.02 0.10 0.27 -0.75 4.34 3.97 2oxnA1 ALA 250 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2oxnA1 VAL 251 H 0.03 0.01 -0.29 -0.55 8.24 7.44 2oxnA1 VAL 251 HA 0.03 0.23 0.92 -0.75 4.13 4.56 2oxnA1 VAL 251 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 2oxnA1 VAL 251 HG13 0.04 0.01 -0.12 -0.04 0.97 0.85 2oxnA1 VAL 251 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 2oxnA1 MET 252 H 0.03 0.17 -0.01 -0.55 8.47 8.12 2oxnA1 MET 252 HA 0.04 0.13 0.37 -0.75 4.52 4.31 2oxnA1 MET 252 HB2 0.04 0.22 -0.02 -0.04 2.15 2.34 2oxnA1 MET 252 HB3 0.04 -0.02 0.03 -0.04 2.03 2.05 2oxnA1 MET 252 HG2 0.05 -0.11 0.00 -0.04 2.63 2.54 2oxnA1 MET 252 HG3 0.06 -0.01 -0.03 -0.04 2.56 2.54 2oxnA1 MET 252 HE3 0.06 0.01 -0.03 -0.04 2.10 2.10 2oxnA1 GLY 253 H 0.03 0.26 -0.25 -0.55 8.43 7.92 2oxnA1 GLY 253 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 2oxnA1 GLY 253 HA3 0.03 0.07 0.54 -0.51 4.01 4.13 2oxnA1 GLY 254 H 0.02 0.06 0.13 -0.55 8.43 8.10 2oxnA1 GLY 254 HA2 0.01 0.14 0.42 -0.51 4.01 4.07 2oxnA1 GLY 254 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 2oxnA1 PRO 255 HA 0.02 0.15 0.26 -0.51 4.44 4.36 2oxnA1 PRO 255 HB2 0.01 0.11 -0.05 -0.04 2.28 2.32 2oxnA1 PRO 255 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 2oxnA1 PRO 255 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 2oxnA1 PRO 255 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2oxnA1 PRO 255 HD2 0.01 0.07 0.19 -0.04 3.68 3.92 2oxnA1 PRO 255 HD3 0.01 0.18 0.18 -0.04 3.65 3.97 2oxnA1 VAL 256 H 0.02 0.08 -0.24 -0.55 8.24 7.55 2oxnA1 VAL 256 HA 0.03 0.12 0.40 -0.75 4.13 3.94 2oxnA1 VAL 256 HB 0.01 -0.06 -0.02 -0.04 2.12 2.01 2oxnA1 VAL 256 HG13 0.01 0.05 -0.17 -0.04 0.97 0.81 2oxnA1 VAL 256 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 2oxnA1 GLU 257 H 0.03 0.03 -0.22 -0.55 8.60 7.90 2oxnA1 GLU 257 HA 0.09 0.05 0.43 -0.75 4.29 4.11 2oxnA1 GLU 257 HB2 0.04 -0.10 0.09 -0.04 2.09 2.08 2oxnA1 GLU 257 HB3 0.04 0.10 0.10 -0.04 1.99 2.20 2oxnA1 GLU 257 HG2 0.06 0.27 -0.11 -0.04 2.34 2.52 2oxnA1 GLU 257 HG3 0.10 -0.06 0.05 -0.04 2.34 2.38 2oxnA1 ARG 258 H 0.05 0.50 -0.26 -0.55 8.46 8.19 2oxnA1 ARG 258 HA 0.05 0.06 0.37 -0.75 4.34 4.07 2oxnA1 ARG 258 HB2 0.03 -0.00 -0.04 -0.04 1.90 1.85 2oxnA1 ARG 258 HB3 0.03 -0.07 -0.03 -0.04 1.80 1.69 2oxnA1 ARG 258 HG2 0.04 0.08 -0.23 -0.04 1.67 1.51 2oxnA1 ARG 258 HG3 0.03 0.23 -0.43 -0.04 1.67 1.46 2oxnA1 ARG 258 HD2 0.02 -0.14 -0.14 -0.04 3.22 2.92 2oxnA1 ARG 258 HD3 0.02 0.06 -0.36 -0.04 3.22 2.90 2oxnA1 SER 259 H 0.06 0.47 -0.27 -0.55 8.46 8.17 2oxnA1 SER 259 HA 0.06 -0.01 0.43 -0.75 4.49 4.22 2oxnA1 SER 259 HB2 0.07 0.11 0.18 -0.04 3.95 4.27 2oxnA1 SER 259 HB3 0.07 0.00 -0.04 -0.04 3.93 3.93 2oxnA1 HIS 260 H 0.16 0.59 -0.03 -0.55 8.41 8.59 2oxnA1 HIS 260 HA 0.04 0.05 0.44 -0.75 4.63 4.40 2oxnA1 HIS 260 HB2 0.03 0.03 0.13 -0.04 3.26 3.41 2oxnA1 HIS 260 HB3 0.03 0.10 0.17 -0.04 3.20 3.45 2oxnA1 HIS 260 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.87 2oxnA1 HIS 260 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 2oxnA1 GLN 261 H 0.07 0.57 -0.24 -0.55 8.47 8.33 2oxnA1 GLN 261 HA -0.12 -0.00 0.39 -0.75 4.36 3.87 2oxnA1 GLN 261 HB2 0.04 0.09 0.13 -0.04 2.15 2.38 2oxnA1 GLN 261 HB3 0.02 -0.07 0.04 -0.04 2.02 1.98 2oxnA1 GLN 261 HG2 0.11 0.19 0.07 -0.04 2.40 2.73 2oxnA1 GLN 261 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.38 2oxnA1 GLN 261 HE21 0.11 -0.03 -0.03 -0.04 6.97 6.97 2oxnA1 GLN 261 HE22 0.17 0.00 -0.02 -0.04 7.69 7.80 2oxnA1 ALA 262 H 0.03 0.48 -0.19 -0.55 8.40 8.17 2oxnA1 ALA 262 HA 0.04 0.01 0.43 -0.75 4.34 4.07 2oxnA1 ALA 262 HB3 0.05 0.02 0.11 -0.04 1.41 1.56 2oxnA1 LEU 263 H 0.01 0.49 -0.19 -0.55 8.37 8.13 2oxnA1 LEU 263 HA 0.04 0.26 0.43 -0.75 4.35 4.32 2oxnA1 LEU 263 HB2 -0.01 0.05 0.14 -0.04 1.64 1.77 2oxnA1 LEU 263 HB3 0.03 0.01 -0.01 -0.04 1.64 1.62 2oxnA1 LEU 263 HG 0.06 0.03 -0.05 -0.04 1.64 1.64 2oxnA1 LEU 263 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.82 2oxnA1 LEU 263 HD23 0.08 -0.00 -0.29 -0.04 0.89 0.63 2oxnA1 VAL 264 H -0.15 0.59 -0.08 -0.55 8.24 8.05 2oxnA1 VAL 264 HA -0.06 0.03 0.33 -0.75 4.13 3.68 2oxnA1 VAL 264 HB -0.19 0.05 0.12 -0.04 2.12 2.06 2oxnA1 VAL 264 HG13 -0.04 -0.04 -0.09 -0.04 0.97 0.76 2oxnA1 VAL 264 HG23 -0.41 0.02 0.02 -0.04 0.95 0.55 2oxnA1 ALA 265 H -0.01 0.44 -0.44 -0.55 8.40 7.84 2oxnA1 ALA 265 HA 0.03 -0.11 0.25 -0.75 4.34 3.76 2oxnA1 ALA 265 HB3 0.05 -0.01 -0.18 -0.04 1.41 1.23 2oxnA1 GLY 266 H 0.03 0.37 -0.36 -0.55 8.43 7.92 2oxnA1 GLY 266 HA2 0.03 0.05 0.14 -0.51 4.01 3.71 2oxnA1 GLY 266 HA3 0.04 0.03 0.67 -0.51 4.01 4.25 2oxnA1 CYS 267 H 0.05 0.38 0.11 -0.55 8.50 8.50 2oxnA1 CYS 267 HA 0.06 0.04 0.68 -0.75 4.58 4.61 2oxnA1 CYS 267 HB2 0.07 -0.05 -0.32 -0.04 2.97 2.63 2oxnA1 CYS 267 HB3 0.11 0.13 -0.12 -0.04 2.97 3.04 2oxnA1 ASP 268 H 0.06 0.36 0.33 -0.55 8.40 8.60 2oxnA1 ASP 268 HA 0.06 0.14 0.77 -0.75 4.63 4.84 2oxnA1 ASP 268 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 2oxnA1 ASP 268 HB3 0.05 -0.02 0.03 -0.04 2.70 2.71 2oxnA1 MET 269 H 0.18 0.42 0.25 -0.55 8.47 8.77 2oxnA1 MET 269 HA 0.21 0.22 0.90 -0.75 4.52 5.10 2oxnA1 MET 269 HB2 0.71 -0.15 -0.06 -0.04 2.15 2.62 2oxnA1 MET 269 HB3 0.59 0.14 0.06 -0.04 2.03 2.78 2oxnA1 MET 269 HG2 0.21 0.18 -0.18 -0.04 2.63 2.79 2oxnA1 MET 269 HG3 0.24 -0.15 -0.40 -0.04 2.56 2.21 2oxnA1 MET 269 HE3 -0.11 0.06 -0.20 -0.04 2.10 1.82 2oxnA1 ILE 270 H 0.26 0.76 0.31 -0.55 8.25 9.03 2oxnA1 ILE 270 HA 0.15 0.04 0.95 -0.75 4.18 4.57 2oxnA1 ILE 270 HB 0.09 -0.04 -0.02 -0.04 1.89 1.89 2oxnA1 ILE 270 HG12 0.13 0.11 -0.13 -0.04 1.49 1.56 2oxnA1 ILE 270 HG13 0.13 -0.10 -0.13 -0.04 1.21 1.06 2oxnA1 ILE 270 HG23 0.10 0.03 -0.20 -0.04 0.93 0.82 2oxnA1 ILE 270 HD13 0.08 0.01 -0.12 -0.04 0.88 0.81 2oxnA1 LEU 271 H 0.06 0.28 0.16 -0.55 8.37 8.33 2oxnA1 LEU 271 HA 0.17 0.28 0.96 -0.75 4.35 5.00 2oxnA1 LEU 271 HB2 -0.08 0.11 -0.13 -0.04 1.64 1.51 2oxnA1 LEU 271 HB3 -0.06 -0.12 -0.16 -0.04 1.64 1.25 2oxnA1 LEU 271 HG -0.28 0.01 -0.13 -0.04 1.64 1.21 2oxnA1 LEU 271 HD13 -0.37 0.06 -0.33 -0.04 0.93 0.25 2oxnA1 LEU 271 HD23 -0.58 -0.00 -0.16 -0.04 0.89 0.11 2oxnA1 ILE 272 H 0.11 0.80 0.20 -0.55 8.25 8.82 2oxnA1 ILE 272 HA 0.02 -0.06 0.81 -0.75 4.18 4.20 2oxnA1 ILE 272 HB 0.05 0.05 0.13 -0.04 1.89 2.08 2oxnA1 ILE 272 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 2oxnA1 ILE 272 HG13 0.06 0.00 -0.50 -0.04 1.21 0.73 2oxnA1 ILE 272 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.71 2oxnA1 ILE 272 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 2oxnA1 CYS 273 H 0.01 0.14 0.00 -0.55 8.50 8.11 2oxnA1 CYS 273 HA 0.11 0.13 0.69 -0.75 4.58 4.76 2oxnA1 CYS 273 HB2 -0.01 0.03 -0.05 -0.04 2.97 2.91 2oxnA1 CYS 273 HB3 0.03 0.02 -0.05 -0.04 2.97 2.93 2oxnA1 ASN 274 H -0.00 0.16 0.08 -0.55 8.53 8.22 2oxnA1 ASN 274 HA -0.07 0.01 0.29 -0.75 4.76 4.23 2oxnA1 ASN 274 HB2 -0.11 0.18 -0.20 -0.04 2.88 2.71 2oxnA1 ASN 274 HB3 -0.11 0.02 0.16 -0.04 2.79 2.81 2oxnA1 ASN 274 HD21 -0.50 0.00 -0.06 -0.04 7.03 6.43 2oxnA1 ASN 274 HD22 -0.21 0.07 -0.10 -0.04 7.74 7.45 2oxnA1 LYS 275 H 0.00 0.08 -0.54 -0.55 8.42 7.41 2oxnA1 LYS 275 HA -0.01 0.12 0.54 -0.75 4.32 4.21 2oxnA1 LYS 275 HB2 -0.02 0.27 -0.24 -0.04 1.87 1.85 2oxnA1 LYS 275 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.73 2oxnA1 LYS 275 HG2 -0.00 -0.30 0.05 -0.04 1.46 1.17 2oxnA1 LYS 275 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 2oxnA1 LYS 275 HD2 -0.02 0.16 0.03 -0.04 1.69 1.83 2oxnA1 LYS 275 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 2oxnA1 LYS 275 HE2 -0.01 0.03 0.04 -0.04 2.99 3.00 2oxnA1 LYS 275 HE3 -0.01 0.07 0.03 -0.04 2.99 3.04 2oxnA1 ARG 276 H -0.00 0.22 -0.00 -0.55 8.46 8.12 2oxnA1 ARG 276 HA 0.01 0.11 0.39 -0.75 4.34 4.11 2oxnA1 ARG 276 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 2oxnA1 ARG 276 HB3 0.00 -0.00 0.11 -0.04 1.80 1.86 2oxnA1 ARG 276 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2oxnA1 ARG 276 HG3 0.00 0.02 -0.20 -0.04 1.67 1.45 2oxnA1 ARG 276 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2oxnA1 ARG 276 HD3 0.01 -0.09 0.12 -0.04 3.22 3.22 2oxnA1 GLU 277 H -0.00 0.11 -0.19 -0.55 8.60 7.97 2oxnA1 GLU 277 HA -0.00 0.09 0.38 -0.75 4.29 4.00 2oxnA1 GLU 277 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 2oxnA1 GLU 277 HB3 -0.00 -0.00 0.04 -0.04 1.99 1.98 2oxnA1 GLU 277 HG2 -0.00 0.02 -0.21 -0.04 2.34 2.10 2oxnA1 GLU 277 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 2oxnA1 ALA 278 H -0.00 0.18 -0.27 -0.55 8.40 7.76 2oxnA1 ALA 278 HA 0.00 0.04 0.49 -0.75 4.34 4.12 2oxnA1 ALA 278 HB3 0.00 0.04 0.07 -0.04 1.41 1.49 2oxnA1 ALA 279 H 0.01 0.41 -0.06 -0.55 8.40 8.22 2oxnA1 ALA 279 HA 0.01 0.05 0.36 -0.75 4.34 4.01 2oxnA1 ALA 279 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2oxnA1 VAL 280 H -0.01 0.55 -0.12 -0.55 8.24 8.11 2oxnA1 VAL 280 HA -0.05 0.06 0.44 -0.75 4.13 3.83 2oxnA1 VAL 280 HB -0.01 0.05 0.11 -0.04 2.12 2.24 2oxnA1 VAL 280 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 2oxnA1 VAL 280 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2oxnA1 GLU 281 H -0.01 0.44 -0.17 -0.55 8.60 8.31 2oxnA1 GLU 281 HA -0.01 0.03 0.45 -0.75 4.29 4.00 2oxnA1 GLU 281 HB2 -0.00 0.05 0.16 -0.04 2.09 2.26 2oxnA1 GLU 281 HB3 -0.00 0.05 0.16 -0.04 1.99 2.16 2oxnA1 GLU 281 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.11 2oxnA1 GLU 281 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 2oxnA1 VAL 282 H -0.01 0.57 -0.20 -0.55 8.24 8.05 2oxnA1 VAL 282 HA -0.00 -0.04 0.41 -0.75 4.13 3.75 2oxnA1 VAL 282 HB -0.00 0.11 0.10 -0.04 2.12 2.29 2oxnA1 VAL 282 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 2oxnA1 VAL 282 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 2oxnA1 LEU 283 H -0.08 0.58 -0.01 -0.55 8.37 8.31 2oxnA1 LEU 283 HA -0.27 0.04 0.42 -0.75 4.35 3.79 2oxnA1 LEU 283 HB2 -0.20 0.01 0.16 -0.04 1.64 1.57 2oxnA1 LEU 283 HB3 -0.75 -0.01 0.02 -0.04 1.64 0.85 2oxnA1 LEU 283 HG -0.12 0.12 0.01 -0.04 1.64 1.61 2oxnA1 LEU 283 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 2oxnA1 LEU 283 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.51 2oxnA1 ASP 284 H -0.07 0.62 -0.19 -0.55 8.40 8.22 2oxnA1 ASP 284 HA 0.01 0.02 0.41 -0.75 4.63 4.31 2oxnA1 ASP 284 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 2oxnA1 ASP 284 HB3 0.00 -0.08 0.01 -0.04 2.70 2.59 2oxnA1 ASN 285 H -0.01 0.26 -0.33 -0.55 8.53 7.90 2oxnA1 ASN 285 HA 0.01 0.18 0.96 -0.75 4.76 5.15 2oxnA1 ASN 285 HB2 0.00 0.08 0.03 -0.04 2.88 2.95 2oxnA1 ASN 285 HB3 0.00 -0.10 0.05 -0.04 2.79 2.69 2oxnA1 ASN 285 HD21 0.00 -0.10 -0.05 -0.04 7.03 6.85 2oxnA1 ASN 285 HD22 -0.00 0.35 0.09 -0.04 7.74 8.14 2oxnA1 LEU 286 H 0.01 0.59 0.11 -0.55 8.37 8.53 2oxnA1 LEU 286 HA 0.02 0.06 0.74 -0.75 4.35 4.41 2oxnA1 LEU 286 HB2 0.03 -0.15 0.13 -0.04 1.64 1.61 2oxnA1 LEU 286 HB3 0.03 0.05 0.10 -0.04 1.64 1.78 2oxnA1 LEU 286 HG 0.06 0.27 -0.13 -0.04 1.64 1.79 2oxnA1 LEU 286 HD13 0.08 -0.03 0.03 -0.04 0.93 0.97 2oxnA1 LEU 286 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2oxnA1 PRO 287 HA 0.03 0.00 0.49 -0.51 4.44 4.45 2oxnA1 PRO 287 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2oxnA1 PRO 287 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 2oxnA1 PRO 287 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 2oxnA1 PRO 287 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2oxnA1 PRO 287 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2oxnA1 PRO 287 HD3 -0.01 0.26 0.29 -0.04 3.65 4.14 2oxnA1 ILE 288 H 0.04 0.03 0.16 -0.55 8.25 7.92 2oxnA1 ILE 288 HA 0.06 0.09 0.38 -0.75 4.18 3.96 2oxnA1 ILE 288 HB 0.02 -0.08 0.12 -0.04 1.89 1.92 2oxnA1 ILE 288 HG12 0.05 -0.04 0.10 -0.04 1.49 1.55 2oxnA1 ILE 288 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.18 2oxnA1 ILE 288 HG23 0.01 0.00 -0.22 -0.04 0.93 0.68 2oxnA1 ILE 288 HD13 0.16 0.04 -0.01 -0.04 0.88 1.01 2oxnA1 MET 289 H 0.05 0.29 0.25 -0.55 8.47 8.51 2oxnA1 MET 289 HA 0.03 0.05 0.70 -0.75 4.52 4.55 2oxnA1 MET 289 HB2 0.04 0.06 0.08 -0.04 2.15 2.29 2oxnA1 MET 289 HB3 0.04 0.00 -0.07 -0.04 2.03 1.96 2oxnA1 MET 289 HG2 0.06 0.03 0.08 -0.04 2.63 2.76 2oxnA1 MET 289 HG3 0.05 0.03 -0.03 -0.04 2.56 2.57 2oxnA1 MET 289 HE3 0.05 0.01 -0.04 -0.04 2.10 2.08 2oxnA1 GLU 290 H 0.02 0.08 0.16 -0.55 8.60 8.31 2oxnA1 GLU 290 HA 0.01 0.35 0.96 -0.75 4.29 4.86 2oxnA1 GLU 290 HB2 0.01 -0.06 0.04 -0.04 2.09 2.03 2oxnA1 GLU 290 HB3 0.01 -0.10 0.06 -0.04 1.99 1.91 2oxnA1 GLU 290 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.22 2oxnA1 GLU 290 HG3 -0.00 0.22 0.01 -0.04 2.34 2.53 2oxnA1 VAL 291 H 0.01 0.94 0.18 -0.55 8.24 8.83 2oxnA1 VAL 291 HA 0.02 0.10 0.80 -0.75 4.13 4.30 2oxnA1 VAL 291 HB 0.03 0.11 -0.02 -0.04 2.12 2.21 2oxnA1 VAL 291 HG13 0.05 -0.07 -0.05 -0.04 0.97 0.85 2oxnA1 VAL 291 HG23 0.05 0.03 -0.27 -0.04 0.95 0.72 2oxnA1 PRO 292 HA -0.00 0.20 0.43 -0.51 4.44 4.56 2oxnA1 PRO 292 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.23 2oxnA1 PRO 292 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 2oxnA1 PRO 292 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 2oxnA1 PRO 292 HG3 -0.00 0.03 0.03 -0.04 2.03 2.06 2oxnA1 PRO 292 HD2 0.01 0.18 0.02 -0.04 3.68 3.85 2oxnA1 PRO 292 HD3 0.01 0.09 -0.26 -0.04 3.65 3.44 2oxnA1 GLN 293 H 0.00 0.15 -0.24 -0.55 8.47 7.84 2oxnA1 GLN 293 HA -0.01 0.07 0.37 -0.75 4.36 4.04 2oxnA1 GLN 293 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 2oxnA1 GLN 293 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.01 2oxnA1 GLN 293 HG2 -0.00 0.02 -0.29 -0.04 2.40 2.09 2oxnA1 GLN 293 HG3 -0.03 0.08 -0.08 -0.04 2.39 2.32 2oxnA1 GLN 293 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 2oxnA1 GLN 293 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 2oxnA1 ALA 294 H 0.02 0.49 -0.53 -0.55 8.40 7.83 2oxnA1 ALA 294 HA 0.07 0.01 0.45 -0.75 4.34 4.12 2oxnA1 ALA 294 HB3 0.06 0.04 0.01 -0.04 1.41 1.48 2oxnA1 GLU 295 H 0.01 0.55 -0.24 -0.55 8.60 8.38 2oxnA1 GLU 295 HA 0.01 0.03 0.37 -0.75 4.29 3.94 2oxnA1 GLU 295 HB2 -0.00 0.08 0.12 -0.04 2.09 2.26 2oxnA1 GLU 295 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.99 2oxnA1 GLU 295 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 2oxnA1 GLU 295 HG3 -0.01 0.13 0.15 -0.04 2.34 2.57 2oxnA1 ALA 296 H 0.01 0.31 -0.47 -0.55 8.40 7.70 2oxnA1 ALA 296 HA 0.01 0.04 0.44 -0.75 4.34 4.07 2oxnA1 ALA 296 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2oxnA1 LEU 297 H 0.06 0.54 -0.45 -0.55 8.37 7.97 2oxnA1 LEU 297 HA 0.07 0.08 0.64 -0.75 4.35 4.39 2oxnA1 LEU 297 HB2 0.17 0.11 -0.02 -0.04 1.64 1.86 2oxnA1 LEU 297 HB3 0.20 -0.12 0.01 -0.04 1.64 1.68 2oxnA1 LEU 297 HG 0.12 0.07 -0.03 -0.04 1.64 1.76 2oxnA1 LEU 297 HD13 0.41 -0.03 -0.11 -0.04 0.93 1.15 2oxnA1 LEU 297 HD23 0.10 0.01 -0.21 -0.04 0.89 0.75 2oxnA1 LEU 298 H 0.03 0.39 -0.23 -0.55 8.37 8.02 2oxnA1 LEU 298 HA 0.02 -0.10 0.50 -0.75 4.35 4.01 2oxnA1 LEU 298 HB2 0.01 0.12 0.10 -0.04 1.64 1.82 2oxnA1 LEU 298 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 2oxnA1 LEU 298 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 2oxnA1 LEU 298 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 2oxnA1 LEU 298 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.75 2oxnA1 LYS 299 H -0.01 -0.04 0.24 -0.55 8.42 8.06 2oxnA1 LYS 299 HA -0.00 0.18 0.53 -0.75 4.32 4.27 2oxnA1 LYS 299 HB2 -0.05 -0.03 0.19 -0.04 1.87 1.93 2oxnA1 LYS 299 HB3 -0.03 0.12 0.33 -0.04 1.79 2.17 2oxnA1 LYS 299 HG2 -0.04 -0.12 0.12 -0.04 1.46 1.38 2oxnA1 LYS 299 HG3 -0.06 0.02 -0.04 -0.04 1.46 1.34 2oxnA1 LYS 299 HD2 -0.14 0.03 0.11 -0.04 1.69 1.64 2oxnA1 LYS 299 HD3 -0.08 0.16 -0.09 -0.04 1.68 1.64 2oxnA1 LYS 299 HE2 -0.13 -0.00 0.09 -0.04 2.99 2.90 2oxnA1 LYS 299 HE3 -0.07 -0.07 -0.06 -0.04 2.99 2.76 2oxnA1 LYS 300 H -0.00 0.51 0.39 -0.55 8.42 8.76 2oxnA1 LYS 300 HA 0.00 0.14 0.63 -0.75 4.32 4.34 2oxnA1 LYS 300 HB2 0.02 -0.05 0.14 -0.04 1.87 1.94 2oxnA1 LYS 300 HB3 0.02 -0.10 0.13 -0.04 1.79 1.80 2oxnA1 LYS 300 HG2 0.01 0.02 -0.00 -0.04 1.46 1.44 2oxnA1 LYS 300 HG3 0.01 0.20 0.10 -0.04 1.46 1.73 2oxnA1 LYS 300 HD2 0.02 -0.05 0.01 -0.04 1.69 1.64 2oxnA1 LYS 300 HD3 0.02 -0.09 0.02 -0.04 1.68 1.59 2oxnA1 LYS 300 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2oxnA1 LYS 300 HE3 0.02 0.08 -0.05 -0.04 2.99 3.00 2oxnA1 GLN 301 H -0.01 0.17 0.08 -0.55 8.47 8.16 2oxnA1 GLN 301 HA 0.04 0.15 0.89 -0.75 4.36 4.68 2oxnA1 GLN 301 HB2 0.12 0.24 0.06 -0.04 2.15 2.53 2oxnA1 GLN 301 HB3 0.24 -0.10 0.01 -0.04 2.02 2.13 2oxnA1 GLN 301 HG2 0.09 -0.00 -0.05 -0.04 2.40 2.39 2oxnA1 GLN 301 HG3 0.07 -0.05 -0.41 -0.04 2.39 1.96 2oxnA1 GLN 301 HE21 0.10 0.28 0.08 -0.04 6.97 7.39 2oxnA1 GLN 301 HE22 0.07 -0.02 -0.24 -0.04 7.69 7.47 2oxnA1 GLN 302 H 0.06 0.21 0.14 -0.55 8.47 8.33 2oxnA1 GLN 302 HA -0.23 0.20 0.79 -0.75 4.36 4.36 2oxnA1 GLN 302 HB2 -0.05 0.09 -0.13 -0.04 2.15 2.02 2oxnA1 GLN 302 HB3 -0.00 -0.05 0.09 -0.04 2.02 2.01 2oxnA1 GLN 302 HG2 -0.03 -0.09 -0.20 -0.04 2.40 2.03 2oxnA1 GLN 302 HG3 -0.09 0.06 0.01 -0.04 2.39 2.34 2oxnA1 GLN 302 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2oxnA1 GLN 302 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 2oxnA1 PHE 303 H -0.49 0.43 0.12 -0.55 8.34 7.85 2oxnA1 PHE 303 HA -0.03 0.02 0.36 -0.75 4.62 4.21 2oxnA1 PHE 303 HB2 -0.03 -0.11 0.12 -0.04 3.15 3.09 2oxnA1 PHE 303 HB3 -0.02 0.15 0.14 -0.04 3.06 3.29 2oxnA1 PHE 303 HD2 -0.04 0.04 -0.35 -0.04 7.28 6.89 2oxnA1 PHE 303 HE2 -0.09 0.11 -0.06 -0.04 7.38 7.29 2oxnA1 PHE 303 HZ -0.21 0.01 0.02 -0.04 7.32 7.09 2oxnA1 SER 304 H 0.12 0.05 0.18 -0.55 8.46 8.27 2oxnA1 SER 304 HA -0.06 0.40 0.88 -0.75 4.49 4.95 2oxnA1 SER 304 HB2 -0.03 -0.03 0.20 -0.04 3.95 4.05 2oxnA1 SER 304 HB3 -0.01 0.12 0.11 -0.04 3.93 4.11 2oxnA1 TYR 305 H -0.03 0.26 0.24 -0.55 8.29 8.20 2oxnA1 TYR 305 HA -0.16 0.14 0.43 -0.75 4.56 4.22 2oxnA1 TYR 305 HB2 -0.39 0.15 0.14 -0.04 3.06 2.92 2oxnA1 TYR 305 HB3 -0.19 -0.05 0.08 -0.04 2.98 2.78 2oxnA1 TYR 305 HD2 -0.13 -0.04 0.04 -0.04 7.15 6.98 2oxnA1 TYR 305 HE2 -0.02 0.08 0.02 -0.04 6.85 6.89 2oxnA1 SER 306 H -0.05 0.09 -0.05 -0.55 8.46 7.90 2oxnA1 SER 306 HA -0.23 0.11 0.47 -0.75 4.49 4.08 2oxnA1 SER 306 HB2 -0.06 -0.05 0.08 -0.04 3.95 3.88 2oxnA1 SER 306 HB3 -0.08 0.07 -0.02 -0.04 3.93 3.85 2oxnA1 GLU 307 H -0.03 0.03 -0.29 -0.55 8.60 7.77 2oxnA1 GLU 307 HA -0.06 0.07 0.38 -0.75 4.29 3.93 2oxnA1 GLU 307 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 2oxnA1 GLU 307 HB3 -0.02 0.07 0.00 -0.04 1.99 2.00 2oxnA1 GLU 307 HG2 -0.01 0.05 0.04 -0.04 2.34 2.37 2oxnA1 GLU 307 HG3 -0.00 -0.10 0.06 -0.04 2.34 2.26 2oxnA1 LEU 308 H -0.03 0.50 -0.12 -0.55 8.37 8.17 2oxnA1 LEU 308 HA -0.12 0.01 0.35 -0.75 4.35 3.83 2oxnA1 LEU 308 HB2 0.10 0.08 0.04 -0.04 1.64 1.82 2oxnA1 LEU 308 HB3 -0.07 0.08 0.15 -0.04 1.64 1.75 2oxnA1 LEU 308 HG -0.23 -0.04 -0.24 -0.04 1.64 1.08 2oxnA1 LEU 308 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2oxnA1 LEU 308 HD23 0.28 0.03 -0.20 -0.04 0.89 0.96 2oxnA1 LYS 309 H -0.48 0.58 -0.20 -0.55 8.42 7.76 2oxnA1 LYS 309 HA -1.16 -0.01 0.34 -0.75 4.32 2.73 2oxnA1 LYS 309 HB2 -0.58 0.08 0.11 -0.04 1.87 1.43 2oxnA1 LYS 309 HB3 -0.68 -0.05 0.05 -0.04 1.79 1.06 2oxnA1 LYS 309 HG2 -2.95 -0.05 -0.01 -0.04 1.46 -1.59 2oxnA1 LYS 309 HG3 -1.42 0.17 0.05 -0.04 1.46 0.22 2oxnA1 LYS 309 HD2 -0.66 -0.02 -0.02 -0.04 1.69 0.95 2oxnA1 LYS 309 HD3 -1.00 -0.02 -0.04 -0.04 1.68 0.58 2oxnA1 LYS 309 HE2 -1.40 -0.03 -0.14 -0.04 2.99 1.38 2oxnA1 LYS 309 HE3 -0.58 0.00 -0.10 -0.04 2.99 2.27 2oxnA1 ARG 310 H -0.16 0.36 -0.42 -0.55 8.46 7.69 2oxnA1 ARG 310 HA -0.02 0.06 0.59 -0.75 4.34 4.20 2oxnA1 ARG 310 HB2 -0.05 0.15 0.13 -0.04 1.90 2.09 2oxnA1 ARG 310 HB3 -0.02 -0.09 0.12 -0.04 1.80 1.77 2oxnA1 ARG 310 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.54 2oxnA1 ARG 310 HG3 -0.09 0.22 0.05 -0.04 1.67 1.80 2oxnA1 ARG 310 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 2oxnA1 ARG 310 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2oxnA1 LEU 311 H 0.05 0.54 -0.29 -0.55 8.37 8.13 2oxnA1 LEU 311 HA 0.05 0.06 0.63 -0.75 4.35 4.34 2oxnA1 LEU 311 HB2 0.28 0.03 0.18 -0.04 1.64 2.09 2oxnA1 LEU 311 HB3 0.12 -0.16 0.09 -0.04 1.64 1.64 2oxnA1 LEU 311 HG 0.02 0.21 0.09 -0.04 1.64 1.92 2oxnA1 LEU 311 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 2oxnA1 LEU 311 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2oxnA1 GLU 312 H 0.03 0.22 0.22 -0.55 8.60 8.52 2oxnA1 GLU 312 HA 0.06 0.11 0.50 -0.75 4.29 4.20 2oxnA1 GLU 312 HB2 0.00 0.07 0.17 -0.04 2.09 2.30 2oxnA1 GLU 312 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 2oxnA1 GLU 312 HG2 -0.04 -0.03 -0.13 -0.04 2.34 2.11 2oxnA1 GLU 312 HG3 -0.00 0.01 0.08 -0.04 2.34 2.38 2oxnA1 ARG 313 H -0.06 0.13 -0.16 -0.55 8.46 7.82 2oxnA1 ARG 313 HA -0.27 0.05 0.34 -0.75 4.34 3.70 2oxnA1 ARG 313 HB2 -0.33 -0.00 0.09 -0.04 1.90 1.62 2oxnA1 ARG 313 HB3 -0.63 0.06 -0.02 -0.04 1.80 1.17 2oxnA1 ARG 313 HG2 -1.91 0.02 -0.06 -0.04 1.67 -0.33 2oxnA1 ARG 313 HG3 -0.67 -0.03 0.05 -0.04 1.67 0.98 2oxnA1 ARG 313 HD2 -0.46 -0.02 0.00 -0.04 3.22 2.70 2oxnA1 ARG 313 HD3 -0.93 0.05 -0.03 -0.04 3.22 2.27 2oxnA1 TRP 314 H 0.30 0.24 -0.37 -0.55 7.97 7.59 2oxnA1 TRP 314 HA 0.41 0.03 0.45 -0.75 4.62 4.75 2oxnA1 TRP 314 HB2 0.40 -0.00 0.04 -0.04 3.23 3.63 2oxnA1 TRP 314 HB3 0.14 0.25 0.11 -0.04 3.23 3.70 2oxnA1 TRP 314 HD1 0.28 0.02 -0.07 -0.04 7.22 7.41 2oxnA1 TRP 314 HE1 0.30 -0.01 -0.05 -0.04 10.20 10.40 2oxnA1 TRP 314 HE3 0.04 0.15 -0.18 -0.04 7.59 7.56 2oxnA1 TRP 314 HZ2 0.10 -0.02 -0.06 -0.04 7.44 7.42 2oxnA1 TRP 314 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 2oxnA1 TRP 314 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.08 2oxnA1 GLN 315 H 0.31 0.47 -0.04 -0.55 8.47 8.66 2oxnA1 GLN 315 HA -0.04 0.02 0.38 -0.75 4.36 3.97 2oxnA1 GLN 315 HB2 0.09 0.03 0.19 -0.04 2.15 2.42 2oxnA1 GLN 315 HB3 0.08 -0.06 0.05 -0.04 2.02 2.05 2oxnA1 GLN 315 HG2 0.34 -0.05 0.04 -0.04 2.40 2.69 2oxnA1 GLN 315 HG3 0.48 0.16 0.05 -0.04 2.39 3.03 2oxnA1 GLN 315 HE21 0.07 -0.04 -0.13 -0.04 6.97 6.82 2oxnA1 GLN 315 HE22 0.13 0.47 -0.02 -0.04 7.69 8.24 2oxnA1 GLN 316 H -0.05 0.61 -0.16 -0.55 8.47 8.32 2oxnA1 GLN 316 HA -0.07 0.03 0.46 -0.75 4.36 4.03 2oxnA1 GLN 316 HB2 -0.11 0.08 0.11 -0.04 2.15 2.18 2oxnA1 GLN 316 HB3 -0.08 -0.05 -0.01 -0.04 2.02 1.84 2oxnA1 GLN 316 HG2 -0.04 0.11 0.05 -0.04 2.40 2.48 2oxnA1 GLN 316 HG3 -0.06 -0.03 -0.02 -0.04 2.39 2.23 2oxnA1 GLN 316 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 2oxnA1 GLN 316 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.58 2oxnA1 ALA 317 H -0.14 0.55 -0.08 -0.55 8.40 8.18 2oxnA1 ALA 317 HA -0.06 -0.04 0.36 -0.75 4.34 3.85 2oxnA1 ALA 317 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2oxnA1 SER 318 H -0.47 0.71 -0.13 -0.55 8.46 8.02 2oxnA1 SER 318 HA -0.22 0.02 0.36 -0.75 4.49 3.89 2oxnA1 SER 318 HB2 -0.50 -0.08 0.03 -0.04 3.95 3.37 2oxnA1 SER 318 HB3 -1.18 -0.00 0.08 -0.04 3.93 2.79 2oxnA1 ALA 319 H -0.21 0.45 -0.18 -0.55 8.40 7.90 2oxnA1 ALA 319 HA -0.08 -0.00 0.42 -0.75 4.34 3.92 2oxnA1 ALA 319 HB3 -0.07 0.02 0.14 -0.04 1.41 1.46 2oxnA1 ASN 320 H -0.07 0.67 -0.11 -0.55 8.53 8.47 2oxnA1 ASN 320 HA -0.01 -0.02 0.35 -0.75 4.76 4.33 2oxnA1 ASN 320 HB2 -0.01 0.10 0.11 -0.04 2.88 3.05 2oxnA1 ASN 320 HB3 0.03 -0.09 0.01 -0.04 2.79 2.70 2oxnA1 ASN 320 HD21 -0.03 -0.05 -0.06 -0.04 7.03 6.85 2oxnA1 ASN 320 HD22 -0.02 -0.03 -0.10 -0.04 7.74 7.55 2oxnA1 MET 321 H -0.01 0.67 -0.10 -0.55 8.47 8.49 2oxnA1 MET 321 HA 0.10 -0.03 0.52 -0.75 4.52 4.35 2oxnA1 MET 321 HB2 0.02 0.10 0.17 -0.04 2.15 2.39 2oxnA1 MET 321 HB3 0.07 0.05 0.10 -0.04 2.03 2.22 2oxnA1 MET 321 HG2 0.07 0.21 0.02 -0.04 2.63 2.89 2oxnA1 MET 321 HG3 0.12 -0.02 -0.03 -0.04 2.56 2.60 2oxnA1 MET 321 HE3 0.17 0.01 -0.09 -0.04 2.10 2.14 2oxnA1 GLN 322 H -0.02 0.57 -0.06 -0.55 8.47 8.42 2oxnA1 GLN 322 HA -0.02 0.00 0.50 -0.75 4.36 4.09 2oxnA1 GLN 322 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 2oxnA1 GLN 322 HB3 -0.03 0.10 0.15 -0.04 2.02 2.21 2oxnA1 GLN 322 HG2 0.01 -0.01 0.02 -0.04 2.40 2.37 2oxnA1 GLN 322 HG3 -0.02 -0.01 -0.10 -0.04 2.39 2.22 2oxnA1 GLN 322 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 2oxnA1 GLN 322 HE22 -0.04 0.01 0.00 -0.04 7.69 7.63 2oxnA1 ARG 323 H -0.02 0.54 -0.15 -0.55 8.46 8.28 2oxnA1 ARG 323 HA -0.05 0.02 0.44 -0.75 4.34 3.99 2oxnA1 ARG 323 HB2 -0.03 0.11 0.12 -0.04 1.90 2.06 2oxnA1 ARG 323 HB3 -0.01 0.06 0.07 -0.04 1.80 1.88 2oxnA1 ARG 323 HG2 -0.05 -0.03 -0.07 -0.04 1.67 1.49 2oxnA1 ARG 323 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.61 2oxnA1 ARG 323 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.10 2oxnA1 ARG 323 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2oxnA1 LEU 324 H 0.03 0.56 -0.16 -0.55 8.37 8.25 2oxnA1 LEU 324 HA 0.03 -0.00 0.45 -0.75 4.35 4.07 2oxnA1 LEU 324 HB2 0.12 0.04 0.11 -0.04 1.64 1.88 2oxnA1 LEU 324 HB3 0.12 0.11 0.17 -0.04 1.64 1.99 2oxnA1 LEU 324 HG 0.27 -0.03 -0.23 -0.04 1.64 1.61 2oxnA1 LEU 324 HD13 0.28 0.01 -0.04 -0.04 0.93 1.14 2oxnA1 LEU 324 HD23 0.17 -0.02 -0.15 -0.04 0.89 0.85 2oxnA1 ILE 325 H 0.03 0.63 -0.13 -0.55 8.25 8.23 2oxnA1 ILE 325 HA 0.30 -0.06 0.43 -0.75 4.18 4.10 2oxnA1 ILE 325 HB -0.10 0.20 0.17 -0.04 1.89 2.12 2oxnA1 ILE 325 HG12 -0.04 -0.14 -0.04 -0.04 1.49 1.23 2oxnA1 ILE 325 HG13 0.02 0.15 0.02 -0.04 1.21 1.36 2oxnA1 ILE 325 HG23 -0.19 -0.03 -0.12 -0.04 0.93 0.55 2oxnA1 ILE 325 HD13 -0.00 -0.03 -0.35 -0.04 0.88 0.46 2oxnA1 GLU 326 H -0.14 0.55 -0.16 -0.55 8.60 8.30 2oxnA1 GLU 326 HA -0.27 -0.03 0.35 -0.75 4.29 3.58 2oxnA1 GLU 326 HB2 -0.11 0.09 0.15 -0.04 2.09 2.17 2oxnA1 GLU 326 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.86 2oxnA1 GLU 326 HG2 -0.12 -0.04 0.04 -0.04 2.34 2.18 2oxnA1 GLU 326 HG3 -0.30 0.01 0.07 -0.04 2.34 2.08 2oxnA1 GLN 327 H -0.15 0.36 -0.37 -0.55 8.47 7.76 2oxnA1 GLN 327 HA -0.23 0.02 0.47 -0.75 4.36 3.87 2oxnA1 GLN 327 HB2 -0.58 0.14 0.16 -0.04 2.15 1.83 2oxnA1 GLN 327 HB3 -1.19 -0.08 -0.00 -0.04 2.02 0.71 2oxnA1 GLN 327 HG2 -0.23 -0.07 0.02 -0.04 2.40 2.08 2oxnA1 GLN 327 HG3 -0.17 0.34 0.05 -0.04 2.39 2.57 2oxnA1 GLN 327 HE21 -0.02 -0.12 -0.01 -0.04 6.97 6.78 2oxnA1 GLN 327 HE22 -0.39 0.03 -0.01 -0.04 7.69 7.29 2oxnA1 PHE 328 H -0.16 0.31 -0.13 -0.55 8.34 7.81 2oxnA1 PHE 328 HA -0.21 0.22 0.82 -0.75 4.62 4.70 2oxnA1 PHE 328 HB2 -1.49 0.01 0.01 -0.04 3.15 1.65 2oxnA1 PHE 328 HB3 -0.73 -0.09 0.04 -0.04 3.06 2.24 2oxnA1 PHE 328 HD2 -0.31 0.04 -0.05 -0.04 7.28 6.92 2oxnA1 PHE 328 HE2 -0.09 -0.03 -0.10 -0.04 7.38 7.12 2oxnA1 PHE 328 HZ -0.07 0.07 -0.23 -0.04 7.32 7.05 2oxnA1 SER 329 H 0.14 0.57 0.05 -0.55 8.46 8.67 2oxnA1 SER 329 HA 0.31 -0.04 0.45 -0.75 4.49 4.46 2oxnA1 SER 329 HB2 0.32 0.05 0.11 -0.04 3.95 4.38 2oxnA1 SER 329 HB3 0.34 0.10 0.06 -0.04 3.93 4.38 2oxnA1 GLU 330 H 0.16 0.12 0.21 -0.55 8.60 8.55 2oxnA1 GLU 330 HA 0.12 0.14 0.49 -0.75 4.29 4.28 2oxnA1 GLU 330 HB2 0.09 -0.07 0.12 -0.04 2.09 2.20 2oxnA1 GLU 330 HB3 0.06 0.02 0.03 -0.04 1.99 2.07 2oxnA1 GLU 330 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 2oxnA1 GLU 330 HG3 0.02 0.07 0.05 -0.04 2.34 2.43 2oxnA1 HIS 331 H 0.24 0.02 -0.12 -0.55 8.41 8.01 2oxnA1 HIS 331 HA -0.00 0.10 0.40 -0.75 4.63 4.38 2oxnA1 HIS 331 HB2 0.02 -0.03 0.07 -0.04 3.26 3.28 2oxnA1 HIS 331 HB3 0.05 -0.03 -0.01 -0.04 3.20 3.17 2oxnA1 HIS 331 HD2 -0.70 0.00 -0.19 -0.04 6.97 6.04 2oxnA1 HIS 331 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 2oxnA1 HIS 332 H 0.32 0.08 -0.48 -0.55 8.41 7.79 2oxnA1 HIS 332 HA -0.15 0.11 0.63 -0.75 4.63 4.46 2oxnA1 HIS 332 HB2 -0.02 0.14 0.04 -0.04 3.26 3.39 2oxnA1 HIS 332 HB3 -0.13 0.00 0.17 -0.04 3.20 3.20 2oxnA1 HIS 332 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 2oxnA1 HIS 332 HE1 0.13 -0.03 -0.09 -0.04 7.75 7.72 2oxnA1 HIS 333 H 0.06 0.36 -0.74 -0.55 8.41 7.55 2oxnA1 HIS 333 HA -0.02 0.16 0.53 -0.75 4.63 4.55 2oxnA1 HIS 333 HB2 0.01 0.04 0.03 -0.04 3.26 3.30 2oxnA1 HIS 333 HB3 -0.01 -0.09 0.05 -0.04 3.20 3.10 2oxnA1 HIS 333 HD2 -0.03 -0.11 0.02 -0.04 6.97 6.80 2oxnA1 HIS 333 HE1 -0.13 0.17 -0.27 -0.04 7.75 7.48