============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 3 1.000 -29.857 14.577 4.818 -99.200 -91.000 PHE 4 1.000 -23.913 10.330 9.554 -99.200 -91.000 TRP 8 1.040 -24.873 3.232 11.255 -99.200 -91.000 TRP6 8 1.020 -23.351 2.054 9.879 -99.200 -91.000 HIS 11 0.900 -21.200 3.864 18.599 -99.200 -91.000 PHE 16 1.000 -21.663 14.288 12.503 -99.200 -91.000 TYR 20 0.840 -12.071 14.874 9.093 -99.200 -91.000 PHE 21 1.000 -17.951 15.514 8.318 -99.200 -91.000 PHE 27 1.000 -14.212 20.113 -2.497 -99.200 -91.000 HIS 34 0.900 -20.028 27.915 -8.287 -99.200 -91.000 TYR 35 0.840 -17.958 22.381 -10.885 -99.200 -91.000 TYR 38 0.840 -24.411 12.868 -10.496 -99.200 -91.000 HIS 42 0.900 -32.248 12.888 -0.991 -99.200 -91.000 PHE 45 1.000 -23.206 11.410 5.292 -99.200 -91.000 TRP 47 1.040 -22.430 5.554 3.835 -99.200 -91.000 TRP6 47 1.020 -21.377 5.799 5.946 -99.200 -91.000 TYR 66 0.840 -22.404 2.744 -9.865 -99.200 -91.000 HIS 67 0.900 -18.293 9.158 -13.355 -99.200 -91.000 HIS 73 0.900 -29.079 3.443 -3.748 -99.200 -91.000 PHE 77 1.000 -18.476 -1.199 -6.572 -99.200 -91.000 TYR 93 0.840 -26.214 -7.776 -10.229 -99.200 -91.000 PHE 103 1.000 -26.785 -13.119 -7.799 -99.200 -91.000 HIS 105 0.900 -29.123 -9.060 -14.201 -99.200 -91.000 HIS 108 0.900 -33.303 -5.454 -8.118 -99.200 -91.000 TRP 114 1.040 -26.385 -8.237 -1.655 -99.200 -91.000 TRP6 114 1.020 -24.641 -7.581 -3.105 -99.200 -91.000 HIS 131 0.900 -21.453 13.387 -16.506 -99.200 -91.000 HIS 136 0.900 -16.674 15.910 -4.875 -99.200 -91.000 TRP 141 1.040 -16.176 12.948 0.931 -99.200 -91.000 TRP6 141 1.020 -17.915 12.911 2.522 -99.200 -91.000 PHE 144 1.000 -17.663 10.609 8.233 -99.200 -91.000 TRP 151 1.040 -17.299 2.675 16.863 -99.200 -91.000 TRP6 151 1.020 -18.821 0.872 16.714 -99.200 -91.000 PHE 161 1.000 -13.397 -4.041 7.541 -99.200 -91.000 TRP 164 1.040 -14.218 -5.987 -4.342 -99.200 -91.000 TRP6 164 1.020 -16.537 -6.308 -4.591 -99.200 -91.000 TYR 167 0.840 -7.384 6.076 -5.629 -99.200 -91.000 HIS 180 0.900 -12.217 -6.875 12.611 -99.200 -91.000 HIS 181 0.900 -11.703 -13.514 9.216 -99.200 -91.000 HIS 187 0.900 -13.803 -0.490 -9.320 -99.200 -91.000 TYR 194 0.840 -7.911 -6.084 -17.407 -99.200 -91.000 PHE 197 1.000 -15.495 -8.503 -9.073 -99.200 -91.000 PHE 198 1.000 -15.532 -10.414 -14.575 -99.200 -91.000 HIS 202 0.900 -12.506 -10.848 -2.913 -99.200 -91.000 PHE 203 1.000 -19.425 -11.395 -4.877 -99.200 -91.000 TRP 220 1.040 -23.417 -13.205 -0.763 -99.200 -91.000 TRP6 220 1.020 -22.552 -11.070 -0.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oxmA1 MET 82 HA 0.04 -0.06 0.19 -0.75 4.52 3.93 2oxmA1 MET 82 HB2 0.04 -0.01 -0.10 -0.04 2.15 2.04 2oxmA1 MET 82 HB3 0.04 -0.01 0.05 -0.04 2.03 2.07 2oxmA1 MET 82 HG2 0.03 -0.02 0.04 -0.04 2.63 2.64 2oxmA1 MET 82 HG3 0.03 -0.01 0.03 -0.04 2.56 2.56 2oxmA1 MET 82 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 2oxmA1 GLU 83 H 0.07 0.32 0.12 -0.55 8.60 8.57 2oxmA1 GLU 83 HA 0.15 0.04 0.32 -0.75 4.29 4.04 2oxmA1 GLU 83 HB2 0.01 0.39 0.22 -0.04 2.09 2.67 2oxmA1 GLU 83 HB3 0.04 -0.02 -0.15 -0.04 1.99 1.82 2oxmA1 GLU 83 HG2 -0.12 0.04 0.05 -0.04 2.34 2.27 2oxmA1 GLU 83 HG3 -0.12 -0.70 0.20 -0.04 2.34 1.68 2oxmA1 PHE 84 H 0.20 0.11 0.10 -0.55 8.34 8.20 2oxmA1 PHE 84 HA -0.02 0.13 0.16 -0.75 4.62 4.13 2oxmA1 PHE 84 HB2 0.04 -0.04 0.07 -0.04 3.15 3.17 2oxmA1 PHE 84 HB3 0.04 -0.01 -0.04 -0.04 3.06 3.01 2oxmA1 PHE 84 HD2 0.12 -0.05 -0.04 -0.04 7.28 7.27 2oxmA1 PHE 84 HE2 0.09 0.00 -0.09 -0.04 7.38 7.34 2oxmA1 PHE 84 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.26 2oxmA1 PHE 85 H 0.24 0.04 -0.14 -0.55 8.34 7.93 2oxmA1 PHE 85 HA -0.23 0.16 0.81 -0.75 4.62 4.61 2oxmA1 PHE 85 HB2 -0.04 -0.03 0.01 -0.04 3.15 3.05 2oxmA1 PHE 85 HB3 -0.04 0.03 -0.12 -0.04 3.06 2.88 2oxmA1 PHE 85 HD2 -0.15 -0.03 -0.06 -0.04 7.28 6.99 2oxmA1 PHE 85 HE2 -0.28 0.02 -0.11 -0.04 7.38 6.98 2oxmA1 PHE 85 HZ 0.31 0.01 -0.11 -0.04 7.32 7.49 2oxmA1 GLY 86 H -0.18 0.13 -0.01 -0.55 8.43 7.82 2oxmA1 GLY 86 HA2 0.07 0.16 0.66 -0.51 4.01 4.39 2oxmA1 GLY 86 HA3 0.08 0.22 0.27 -0.51 4.01 4.06 2oxmA1 GLU 87 H 0.11 0.24 0.12 -0.55 8.60 8.52 2oxmA1 GLU 87 HA 0.05 0.07 0.24 -0.75 4.29 3.89 2oxmA1 GLU 87 HB2 0.05 0.01 0.14 -0.04 2.09 2.25 2oxmA1 GLU 87 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2oxmA1 GLU 87 HG2 0.03 0.01 0.00 -0.04 2.34 2.33 2oxmA1 GLU 87 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 2oxmA1 SER 88 H 0.21 0.13 -0.18 -0.55 8.46 8.06 2oxmA1 SER 88 HA -0.05 0.14 0.35 -0.75 4.49 4.18 2oxmA1 SER 88 HB2 -0.09 0.06 0.17 -0.04 3.95 4.05 2oxmA1 SER 88 HB3 0.05 0.05 0.14 -0.04 3.93 4.13 2oxmA1 TRP 89 H 0.51 0.27 -0.34 -0.55 7.97 7.86 2oxmA1 TRP 89 HA -0.14 0.18 0.71 -0.75 4.62 4.62 2oxmA1 TRP 89 HB2 0.18 0.01 0.10 -0.04 3.23 3.48 2oxmA1 TRP 89 HB3 0.14 0.04 0.01 -0.04 3.23 3.37 2oxmA1 TRP 89 HD1 0.01 -0.21 -0.02 -0.04 7.22 6.97 2oxmA1 TRP 89 HE1 0.04 0.38 0.18 -0.04 10.20 10.76 2oxmA1 TRP 89 HE3 0.36 -0.04 -0.02 -0.04 7.59 7.85 2oxmA1 TRP 89 HZ2 0.11 0.11 -0.04 -0.04 7.44 7.57 2oxmA1 TRP 89 HZ3 0.42 -0.02 -0.03 -0.04 7.13 7.46 2oxmA1 TRP 89 HH2 0.21 -0.04 0.02 -0.04 7.19 7.34 2oxmA1 LYS 90 H 0.14 0.49 0.02 -0.55 8.42 8.51 2oxmA1 LYS 90 HA -0.56 -0.02 0.40 -0.75 4.32 3.38 2oxmA1 LYS 90 HB2 -0.05 0.05 -0.04 -0.04 1.87 1.78 2oxmA1 LYS 90 HB3 -0.10 0.10 0.07 -0.04 1.79 1.82 2oxmA1 LYS 90 HG2 -0.24 0.01 -0.16 -0.04 1.46 1.03 2oxmA1 LYS 90 HG3 -0.28 -0.05 -0.00 -0.04 1.46 1.09 2oxmA1 LYS 90 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 2oxmA1 LYS 90 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.54 2oxmA1 LYS 90 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 2oxmA1 LYS 90 HE3 -0.10 0.00 -0.08 -0.04 2.99 2.77 2oxmA1 LYS 91 H -0.19 0.50 -0.25 -0.55 8.42 7.92 2oxmA1 LYS 91 HA -0.30 0.01 0.39 -0.75 4.32 3.67 2oxmA1 LYS 91 HB2 -0.26 0.07 0.09 -0.04 1.87 1.73 2oxmA1 LYS 91 HB3 -0.56 0.14 -0.02 -0.04 1.79 1.30 2oxmA1 LYS 91 HG2 -0.90 0.02 -0.18 -0.04 1.46 0.36 2oxmA1 LYS 91 HG3 -0.30 -0.04 0.02 -0.04 1.46 1.09 2oxmA1 LYS 91 HD2 -0.16 -0.04 -0.01 -0.04 1.69 1.44 2oxmA1 LYS 91 HD3 -0.31 0.04 0.01 -0.04 1.68 1.38 2oxmA1 LYS 91 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2oxmA1 LYS 91 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 2oxmA1 HIS 92 H -0.35 0.33 -0.34 -0.55 8.41 7.50 2oxmA1 HIS 92 HA -0.20 0.15 0.74 -0.75 4.63 4.56 2oxmA1 HIS 92 HB2 -1.05 0.03 0.13 -0.04 3.26 2.33 2oxmA1 HIS 92 HB3 -1.35 -0.01 0.17 -0.04 3.20 1.97 2oxmA1 HIS 92 HD2 0.18 0.01 -0.05 -0.04 6.97 7.08 2oxmA1 HIS 92 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.65 2oxmA1 LEU 93 H -0.28 0.23 -0.25 -0.55 8.37 7.52 2oxmA1 LEU 93 HA 0.00 0.17 0.88 -0.75 4.35 4.65 2oxmA1 LEU 93 HB2 -0.17 0.02 -0.09 -0.04 1.64 1.36 2oxmA1 LEU 93 HB3 0.27 -0.09 -0.03 -0.04 1.64 1.75 2oxmA1 LEU 93 HG 0.05 0.04 -0.51 -0.04 1.64 1.18 2oxmA1 LEU 93 HD13 0.66 -0.04 -0.15 -0.04 0.93 1.36 2oxmA1 LEU 93 HD23 0.13 0.02 -0.07 -0.04 0.89 0.94 2oxmA1 SER 94 H -0.59 0.75 0.23 -0.55 8.46 8.30 2oxmA1 SER 94 HA -2.46 -0.03 0.35 -0.75 4.49 1.60 2oxmA1 SER 94 HB2 -0.52 -0.05 0.08 -0.04 3.95 3.42 2oxmA1 SER 94 HB3 -0.65 0.10 0.14 -0.04 3.93 3.48 2oxmA1 GLY 95 H -0.23 0.12 -0.89 -0.55 8.43 6.89 2oxmA1 GLY 95 HA2 -0.08 0.08 0.49 -0.51 4.01 3.99 2oxmA1 GLY 95 HA3 -0.04 0.08 0.21 -0.51 4.01 3.75 2oxmA1 GLU 96 H -0.05 0.93 0.08 -0.55 8.60 9.02 2oxmA1 GLU 96 HA 0.18 0.07 0.73 -0.75 4.29 4.53 2oxmA1 GLU 96 HB2 0.19 0.06 0.06 -0.04 2.09 2.35 2oxmA1 GLU 96 HB3 0.30 -0.08 0.07 -0.04 1.99 2.23 2oxmA1 GLU 96 HG2 0.28 0.11 0.12 -0.04 2.34 2.81 2oxmA1 GLU 96 HG3 0.70 -0.00 0.10 -0.04 2.34 3.09 2oxmA1 PHE 97 H -0.01 0.23 -0.38 -0.55 8.34 7.63 2oxmA1 PHE 97 HA -0.61 0.00 0.11 -0.75 4.62 3.36 2oxmA1 PHE 97 HB2 -0.19 0.41 0.16 -0.04 3.15 3.48 2oxmA1 PHE 97 HB3 -0.19 -0.02 0.02 -0.04 3.06 2.82 2oxmA1 PHE 97 HD2 -0.46 -0.05 -0.06 -0.04 7.28 6.67 2oxmA1 PHE 97 HE2 -0.41 -0.00 -0.09 -0.04 7.38 6.83 2oxmA1 PHE 97 HZ -1.35 -0.03 -0.08 -0.04 7.32 5.81 2oxmA1 GLY 98 H 0.03 0.09 -0.60 -0.55 8.43 7.41 2oxmA1 GLY 98 HA2 0.03 0.14 0.68 -0.51 4.01 4.35 2oxmA1 GLY 98 HA3 0.03 -0.00 0.21 -0.51 4.01 3.73 2oxmA1 LYS 99 H 0.05 0.21 -0.11 -0.55 8.42 8.02 2oxmA1 LYS 99 HA 0.08 0.11 0.50 -0.75 4.32 4.26 2oxmA1 LYS 99 HB2 0.16 0.11 0.20 -0.04 1.87 2.29 2oxmA1 LYS 99 HB3 0.31 -0.12 0.09 -0.04 1.79 2.03 2oxmA1 LYS 99 HG2 0.14 -0.01 0.09 -0.04 1.46 1.65 2oxmA1 LYS 99 HG3 0.12 0.11 0.15 -0.04 1.46 1.80 2oxmA1 LYS 99 HD2 0.33 -0.02 0.13 -0.04 1.69 2.09 2oxmA1 LYS 99 HD3 0.36 -0.08 0.06 -0.04 1.68 1.98 2oxmA1 LYS 99 HE2 0.13 -0.03 0.03 -0.04 2.99 3.08 2oxmA1 LYS 99 HE3 0.12 0.11 0.03 -0.04 2.99 3.22 2oxmA1 PRO 100 HA 0.02 0.11 0.33 -0.51 4.44 4.38 2oxmA1 PRO 100 HB2 0.07 0.01 0.06 -0.04 2.28 2.38 2oxmA1 PRO 100 HB3 0.03 0.06 0.11 -0.04 2.02 2.19 2oxmA1 PRO 100 HG2 0.06 0.06 0.11 -0.04 2.03 2.22 2oxmA1 PRO 100 HG3 0.04 0.12 0.14 -0.04 2.03 2.29 2oxmA1 PRO 100 HD2 0.14 0.05 0.22 -0.04 3.68 4.05 2oxmA1 PRO 100 HD3 0.09 0.17 0.30 -0.04 3.65 4.17 2oxmA1 TYR 101 H 0.27 0.17 -0.09 -0.55 8.29 8.09 2oxmA1 TYR 101 HA -0.02 0.08 0.44 -0.75 4.56 4.31 2oxmA1 TYR 101 HB2 0.01 -0.00 0.09 -0.04 3.06 3.11 2oxmA1 TYR 101 HB3 0.05 0.01 0.10 -0.04 2.98 3.10 2oxmA1 TYR 101 HD2 0.06 -0.05 -0.04 -0.04 7.15 7.08 2oxmA1 TYR 101 HE2 0.28 0.06 0.02 -0.04 6.85 7.17 2oxmA1 PHE 102 H -0.38 0.35 -0.47 -0.55 8.34 7.28 2oxmA1 PHE 102 HA -0.59 0.06 0.76 -0.75 4.62 4.10 2oxmA1 PHE 102 HB2 -0.99 -0.07 -0.02 -0.04 3.15 2.03 2oxmA1 PHE 102 HB3 -0.36 0.26 -0.09 -0.04 3.06 2.84 2oxmA1 PHE 102 HD2 -0.37 0.04 -0.16 -0.04 7.28 6.75 2oxmA1 PHE 102 HE2 -0.96 -0.00 -0.06 -0.04 7.38 6.32 2oxmA1 PHE 102 HZ -0.23 0.00 -0.08 -0.04 7.32 6.97 2oxmA1 ILE 103 H -0.04 0.36 -0.03 -0.55 8.25 7.98 2oxmA1 ILE 103 HA -0.03 0.09 0.53 -0.75 4.18 4.01 2oxmA1 ILE 103 HB -0.02 0.01 0.11 -0.04 1.89 1.94 2oxmA1 ILE 103 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 2oxmA1 ILE 103 HG13 0.01 0.12 -0.14 -0.04 1.21 1.16 2oxmA1 ILE 103 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.78 2oxmA1 ILE 103 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2oxmA1 LYS 104 H -0.09 0.61 -0.16 -0.55 8.42 8.24 2oxmA1 LYS 104 HA -0.05 0.02 0.34 -0.75 4.32 3.88 2oxmA1 LYS 104 HB2 -0.06 0.07 0.15 -0.04 1.87 1.99 2oxmA1 LYS 104 HB3 -0.05 -0.02 0.03 -0.04 1.79 1.70 2oxmA1 LYS 104 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 2oxmA1 LYS 104 HG3 -0.01 0.17 0.07 -0.04 1.46 1.65 2oxmA1 LYS 104 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 2oxmA1 LYS 104 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2oxmA1 LYS 104 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2oxmA1 LYS 104 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2oxmA1 LEU 105 H -0.31 0.40 -0.16 -0.55 8.37 7.76 2oxmA1 LEU 105 HA -0.19 0.04 0.46 -0.75 4.35 3.91 2oxmA1 LEU 105 HB2 -0.43 0.14 0.19 -0.04 1.64 1.50 2oxmA1 LEU 105 HB3 -0.75 0.10 0.20 -0.04 1.64 1.15 2oxmA1 LEU 105 HG -1.19 0.02 -0.33 -0.04 1.64 0.10 2oxmA1 LEU 105 HD13 -0.98 -0.05 -0.12 -0.04 0.93 -0.26 2oxmA1 LEU 105 HD23 -1.60 -0.05 -0.31 -0.04 0.89 -1.11 2oxmA1 MET 106 H -0.49 0.52 -0.16 -0.55 8.47 7.80 2oxmA1 MET 106 HA -0.24 -0.01 0.48 -0.75 4.52 4.00 2oxmA1 MET 106 HB2 -0.17 0.19 0.12 -0.04 2.15 2.25 2oxmA1 MET 106 HB3 -0.09 -0.04 0.01 -0.04 2.03 1.87 2oxmA1 MET 106 HG2 -0.60 0.14 0.04 -0.04 2.63 2.17 2oxmA1 MET 106 HG3 0.02 -0.02 0.00 -0.04 2.56 2.52 2oxmA1 MET 106 HE3 0.15 -0.00 -0.01 -0.04 2.10 2.19 2oxmA1 GLY 107 H -0.11 0.41 -0.36 -0.55 8.43 7.82 2oxmA1 GLY 107 HA2 -0.04 0.03 0.58 -0.51 4.01 4.07 2oxmA1 GLY 107 HA3 -0.03 0.07 0.30 -0.51 4.01 3.85 2oxmA1 PHE 108 H 0.05 0.65 0.10 -0.55 8.34 8.59 2oxmA1 PHE 108 HA -0.05 0.01 0.39 -0.75 4.62 4.22 2oxmA1 PHE 108 HB2 -0.09 0.02 0.13 -0.04 3.15 3.17 2oxmA1 PHE 108 HB3 -0.18 0.06 0.26 -0.04 3.06 3.16 2oxmA1 PHE 108 HD2 -0.12 0.00 0.01 -0.04 7.28 7.13 2oxmA1 PHE 108 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.22 2oxmA1 PHE 108 HZ 0.19 0.04 -0.04 -0.04 7.32 7.46 2oxmA1 VAL 109 H -0.12 0.61 -0.06 -0.55 8.24 8.13 2oxmA1 VAL 109 HA -0.52 -0.03 0.36 -0.75 4.13 3.19 2oxmA1 VAL 109 HB -0.11 0.05 0.07 -0.04 2.12 2.09 2oxmA1 VAL 109 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 2oxmA1 VAL 109 HG23 -0.11 -0.02 -0.04 -0.04 0.95 0.74 2oxmA1 ALA 110 H -0.09 0.35 -0.50 -0.55 8.40 7.61 2oxmA1 ALA 110 HA -0.03 0.01 0.51 -0.75 4.34 4.08 2oxmA1 ALA 110 HB3 -0.02 0.06 0.15 -0.04 1.41 1.55 2oxmA1 GLU 111 H -0.09 0.53 -0.08 -0.55 8.60 8.41 2oxmA1 GLU 111 HA 0.04 0.00 0.39 -0.75 4.29 3.97 2oxmA1 GLU 111 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 2oxmA1 GLU 111 HB3 -0.08 0.08 0.08 -0.04 1.99 2.03 2oxmA1 GLU 111 HG2 0.01 -0.02 0.01 -0.04 2.34 2.31 2oxmA1 GLU 111 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2oxmA1 GLU 112 H -0.21 0.33 -0.22 -0.55 8.60 7.95 2oxmA1 GLU 112 HA 0.20 0.03 0.48 -0.75 4.29 4.25 2oxmA1 GLU 112 HB2 -0.15 0.15 0.11 -0.04 2.09 2.15 2oxmA1 GLU 112 HB3 0.09 -0.07 -0.10 -0.04 1.99 1.88 2oxmA1 GLU 112 HG2 -0.57 0.07 -0.04 -0.04 2.34 1.76 2oxmA1 GLU 112 HG3 -0.59 -0.06 -0.10 -0.04 2.34 1.55 2oxmA1 ARG 113 H -0.03 0.49 -0.20 -0.55 8.46 8.17 2oxmA1 ARG 113 HA -0.01 0.15 0.54 -0.75 4.34 4.26 2oxmA1 ARG 113 HB2 -0.02 0.13 0.18 -0.04 1.90 2.16 2oxmA1 ARG 113 HB3 -0.02 -0.06 0.14 -0.04 1.80 1.82 2oxmA1 ARG 113 HG2 -0.01 -0.11 0.05 -0.04 1.67 1.56 2oxmA1 ARG 113 HG3 -0.01 0.21 0.08 -0.04 1.67 1.91 2oxmA1 ARG 113 HD2 0.02 0.00 0.04 -0.04 3.22 3.24 2oxmA1 ARG 113 HD3 0.01 -0.05 0.09 -0.04 3.22 3.23 2oxmA1 LYS 114 H -0.01 0.31 -0.23 -0.55 8.42 7.93 2oxmA1 LYS 114 HA -0.14 0.04 0.64 -0.75 4.32 4.11 2oxmA1 LYS 114 HB2 0.05 0.15 0.10 -0.04 1.87 2.13 2oxmA1 LYS 114 HB3 -0.30 -0.07 0.07 -0.04 1.79 1.45 2oxmA1 LYS 114 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.34 2oxmA1 LYS 114 HG3 -0.02 0.22 0.03 -0.04 1.46 1.65 2oxmA1 LYS 114 HD2 0.06 -0.01 0.00 -0.04 1.69 1.71 2oxmA1 LYS 114 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 2oxmA1 LYS 114 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2oxmA1 LYS 114 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2oxmA1 HIS 115 H -0.04 0.22 -0.43 -0.55 8.41 7.61 2oxmA1 HIS 115 HA -0.29 0.16 0.81 -0.75 4.63 4.55 2oxmA1 HIS 115 HB2 -0.34 0.13 0.08 -0.04 3.26 3.10 2oxmA1 HIS 115 HB3 -0.79 -0.08 0.08 -0.04 3.20 2.36 2oxmA1 HIS 115 HD2 -0.20 -0.03 0.02 -0.04 6.97 6.71 2oxmA1 HIS 115 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.58 2oxmA1 TYR 116 H -0.02 0.57 0.23 -0.55 8.29 8.52 2oxmA1 TYR 116 HA -0.03 0.06 0.53 -0.75 4.56 4.37 2oxmA1 TYR 116 HB2 -0.07 0.01 -0.06 -0.04 3.06 2.89 2oxmA1 TYR 116 HB3 -0.07 -0.11 0.20 -0.04 2.98 2.96 2oxmA1 TYR 116 HD2 -0.01 0.00 0.04 -0.04 7.15 7.15 2oxmA1 TYR 116 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 2oxmA1 THR 117 H -0.00 0.09 0.18 -0.55 8.28 8.00 2oxmA1 THR 117 HA -0.12 0.20 0.87 -0.75 4.39 4.58 2oxmA1 THR 117 HB -0.44 -0.08 0.05 -0.04 4.32 3.81 2oxmA1 THR 117 HG23 -0.16 0.03 0.01 -0.04 1.22 1.06 2oxmA1 VAL 118 H -0.18 0.24 0.13 -0.55 8.24 7.88 2oxmA1 VAL 118 HA -0.22 0.19 0.97 -0.75 4.13 4.31 2oxmA1 VAL 118 HB -0.02 0.02 0.03 -0.04 2.12 2.10 2oxmA1 VAL 118 HG13 0.11 -0.00 -0.23 -0.04 0.97 0.81 2oxmA1 VAL 118 HG23 0.07 0.00 -0.34 -0.04 0.95 0.65 2oxmA1 TYR 119 H -0.07 0.68 0.27 -0.55 8.29 8.62 2oxmA1 TYR 119 HA -0.01 0.13 0.87 -0.75 4.56 4.80 2oxmA1 TYR 119 HB2 0.01 0.05 0.11 -0.04 3.06 3.19 2oxmA1 TYR 119 HB3 0.00 -0.04 0.05 -0.04 2.98 2.95 2oxmA1 TYR 119 HD2 -0.00 0.01 -0.10 -0.04 7.15 7.02 2oxmA1 TYR 119 HE2 -0.11 0.02 -0.13 -0.04 6.85 6.59 2oxmA1 PRO 120 HA 0.14 0.08 0.33 -0.51 4.44 4.47 2oxmA1 PRO 120 HB2 -0.13 0.00 -0.16 -0.04 2.28 1.95 2oxmA1 PRO 120 HB3 -0.05 0.27 -0.05 -0.04 2.02 2.15 2oxmA1 PRO 120 HG2 -0.16 0.04 -0.15 -0.04 2.03 1.73 2oxmA1 PRO 120 HG3 -0.07 -0.18 -0.18 -0.04 2.03 1.56 2oxmA1 PRO 120 HD2 -0.12 0.06 0.20 -0.04 3.68 3.78 2oxmA1 PRO 120 HD3 -0.09 0.25 0.52 -0.04 3.65 4.29 2oxmA1 PRO 121 HA 0.03 0.29 0.83 -0.51 4.44 5.08 2oxmA1 PRO 121 HB2 0.18 -0.01 0.06 -0.04 2.28 2.46 2oxmA1 PRO 121 HB3 0.10 0.08 0.14 -0.04 2.02 2.30 2oxmA1 PRO 121 HG2 -0.18 -0.05 0.07 -0.04 2.03 1.82 2oxmA1 PRO 121 HG3 0.08 0.07 0.08 -0.04 2.03 2.22 2oxmA1 PRO 121 HD2 -0.09 0.08 0.21 -0.04 3.68 3.85 2oxmA1 PRO 121 HD3 0.07 0.13 0.17 -0.04 3.65 3.97 2oxmA1 PRO 122 HA 0.04 0.08 0.16 -0.51 4.44 4.20 2oxmA1 PRO 122 HB2 0.20 0.01 0.06 -0.04 2.28 2.50 2oxmA1 PRO 122 HB3 0.20 0.06 0.07 -0.04 2.02 2.30 2oxmA1 PRO 122 HG2 0.10 0.06 0.09 -0.04 2.03 2.24 2oxmA1 PRO 122 HG3 0.08 0.09 0.11 -0.04 2.03 2.27 2oxmA1 PRO 122 HD2 0.11 0.09 0.18 -0.04 3.68 4.02 2oxmA1 PRO 122 HD3 0.05 0.21 0.27 -0.04 3.65 4.14 2oxmA1 HIS 123 H 0.20 0.10 -0.22 -0.55 8.41 7.95 2oxmA1 HIS 123 HA -2.06 0.09 0.46 -0.75 4.63 2.36 2oxmA1 HIS 123 HB2 -0.39 0.03 0.06 -0.04 3.26 2.91 2oxmA1 HIS 123 HB3 -0.21 -0.01 0.05 -0.04 3.20 2.98 2oxmA1 HIS 123 HD2 -0.07 0.02 -0.10 -0.04 6.97 6.78 2oxmA1 HIS 123 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2oxmA1 GLN 124 H -0.52 0.64 -0.07 -0.55 8.47 7.97 2oxmA1 GLN 124 HA -0.36 0.19 0.81 -0.75 4.36 4.24 2oxmA1 GLN 124 HB2 -0.33 0.07 0.07 -0.04 2.15 1.92 2oxmA1 GLN 124 HB3 -0.21 -0.03 -0.11 -0.04 2.02 1.63 2oxmA1 GLN 124 HG2 -0.28 0.05 -0.01 -0.04 2.40 2.12 2oxmA1 GLN 124 HG3 -1.00 -0.08 -0.11 -0.04 2.39 1.17 2oxmA1 GLN 124 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 2oxmA1 GLN 124 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2oxmA1 VAL 125 H -0.31 0.29 -0.31 -0.55 8.24 7.36 2oxmA1 VAL 125 HA -0.33 0.03 0.21 -0.75 4.13 3.28 2oxmA1 VAL 125 HB -0.50 0.06 -0.05 -0.04 2.12 1.59 2oxmA1 VAL 125 HG13 -0.64 0.01 -0.07 -0.04 0.97 0.22 2oxmA1 VAL 125 HG23 -0.13 0.02 -0.21 -0.04 0.95 0.59 2oxmA1 PHE 126 H -0.28 0.18 -0.58 -0.55 8.34 7.10 2oxmA1 PHE 126 HA -0.95 0.20 0.98 -0.75 4.62 4.10 2oxmA1 PHE 126 HB2 -0.75 0.27 -0.03 -0.04 3.15 2.60 2oxmA1 PHE 126 HB3 -1.50 -0.10 0.13 -0.04 3.06 1.55 2oxmA1 PHE 126 HD2 -0.18 0.03 -0.12 -0.04 7.28 6.97 2oxmA1 PHE 126 HE2 0.60 0.01 -0.10 -0.04 7.38 7.84 2oxmA1 PHE 126 HZ 0.56 -0.01 -0.10 -0.04 7.32 7.72 2oxmA1 THR 127 H -0.31 0.66 0.01 -0.55 8.28 8.09 2oxmA1 THR 127 HA -0.26 0.08 0.40 -0.75 4.39 3.85 2oxmA1 THR 127 HB -0.19 -0.12 -0.03 -0.04 4.32 3.94 2oxmA1 THR 127 HG23 -0.09 -0.01 0.05 -0.04 1.22 1.13 2oxmA1 TRP 128 H -0.29 0.20 -0.41 -0.55 7.97 6.92 2oxmA1 TRP 128 HA -0.19 0.02 0.35 -0.75 4.62 4.04 2oxmA1 TRP 128 HB2 -0.16 -0.09 0.09 -0.04 3.23 3.04 2oxmA1 TRP 128 HB3 -0.16 0.25 0.24 -0.04 3.23 3.52 2oxmA1 TRP 128 HD1 -0.25 0.31 0.19 -0.04 7.22 7.43 2oxmA1 TRP 128 HE1 -0.29 0.22 0.21 -0.04 10.20 10.29 2oxmA1 TRP 128 HE3 -0.31 0.00 -0.23 -0.04 7.59 7.01 2oxmA1 TRP 128 HZ2 0.66 -0.02 -0.05 -0.04 7.44 7.99 2oxmA1 TRP 128 HZ3 0.39 0.00 -0.08 -0.04 7.13 7.40 2oxmA1 TRP 128 HH2 0.40 -0.02 -0.08 -0.04 7.19 7.44 2oxmA1 THR 129 H -0.93 0.68 -0.48 -0.55 8.28 7.00 2oxmA1 THR 129 HA -2.28 0.20 0.95 -0.75 4.39 2.50 2oxmA1 THR 129 HB -1.16 -0.18 0.21 -0.04 4.32 3.15 2oxmA1 THR 129 HG23 -1.63 0.01 -0.01 -0.04 1.22 -0.45 2oxmA1 GLN 130 H -0.38 0.59 0.04 -0.55 8.47 8.17 2oxmA1 GLN 130 HA -0.11 0.02 0.48 -0.75 4.36 3.99 2oxmA1 GLN 130 HB2 -0.11 0.06 0.15 -0.04 2.15 2.20 2oxmA1 GLN 130 HB3 -0.06 -0.03 0.15 -0.04 2.02 2.04 2oxmA1 GLN 130 HG2 -0.12 0.01 -0.17 -0.04 2.40 2.07 2oxmA1 GLN 130 HG3 -0.30 0.02 0.02 -0.04 2.39 2.09 2oxmA1 GLN 130 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.80 2oxmA1 GLN 130 HE22 -0.04 0.14 -0.09 -0.04 7.69 7.66 2oxmA1 MET 131 H -0.07 0.07 -0.59 -0.55 8.47 7.34 2oxmA1 MET 131 HA 0.04 0.16 0.82 -0.75 4.52 4.80 2oxmA1 MET 131 HB2 0.09 0.06 -0.05 -0.04 2.15 2.21 2oxmA1 MET 131 HB3 0.09 -0.01 -0.31 -0.04 2.03 1.76 2oxmA1 MET 131 HG2 -0.05 0.13 -0.14 -0.04 2.63 2.52 2oxmA1 MET 131 HG3 0.04 -0.10 -0.09 -0.04 2.56 2.37 2oxmA1 MET 131 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.06 2oxmA1 CYS 132 H 0.26 0.14 0.02 -0.55 8.50 8.38 2oxmA1 CYS 132 HA 0.17 0.05 0.32 -0.75 4.58 4.37 2oxmA1 CYS 132 HB2 0.15 -0.04 0.03 -0.04 2.97 3.07 2oxmA1 CYS 132 HB3 0.15 0.29 -0.01 -0.04 2.97 3.36 2oxmA1 ASP 133 H 0.15 0.18 0.09 -0.55 8.40 8.27 2oxmA1 ASP 133 HA 0.16 -0.06 0.51 -0.75 4.63 4.49 2oxmA1 ASP 133 HB2 0.08 0.08 0.14 -0.04 2.71 2.97 2oxmA1 ASP 133 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 2oxmA1 ILE 134 H -0.46 0.04 0.14 -0.55 8.25 7.43 2oxmA1 ILE 134 HA -1.11 0.13 0.37 -0.75 4.18 2.82 2oxmA1 ILE 134 HB -1.75 -0.07 -0.04 -0.04 1.89 -0.01 2oxmA1 ILE 134 HG12 -0.71 0.07 -0.14 -0.04 1.49 0.68 2oxmA1 ILE 134 HG13 -1.00 0.00 0.07 -0.04 1.21 0.24 2oxmA1 ILE 134 HG23 -0.45 0.02 -0.00 -0.04 0.93 0.45 2oxmA1 ILE 134 HD13 -0.95 -0.00 -0.00 -0.04 0.88 -0.11 2oxmA1 LYS 135 H -0.09 -0.02 -0.29 -0.55 8.42 7.47 2oxmA1 LYS 135 HA 0.09 0.22 0.49 -0.75 4.32 4.36 2oxmA1 LYS 135 HB2 0.04 -0.11 0.04 -0.04 1.87 1.80 2oxmA1 LYS 135 HB3 0.05 0.08 0.14 -0.04 1.79 2.01 2oxmA1 LYS 135 HG2 0.29 0.14 -0.00 -0.04 1.46 1.85 2oxmA1 LYS 135 HG3 0.19 -0.11 -0.01 -0.04 1.46 1.49 2oxmA1 LYS 135 HD2 0.10 -0.08 0.03 -0.04 1.69 1.70 2oxmA1 LYS 135 HD3 0.07 0.06 0.06 -0.04 1.68 1.82 2oxmA1 LYS 135 HE2 0.03 0.11 0.06 -0.04 2.99 3.15 2oxmA1 LYS 135 HE3 0.38 -0.00 0.02 -0.04 2.99 3.35 2oxmA1 ASP 136 H -0.00 0.43 -0.57 -0.55 8.40 7.71 2oxmA1 ASP 136 HA 0.03 0.20 0.80 -0.75 4.63 4.89 2oxmA1 ASP 136 HB2 0.07 0.02 0.03 -0.04 2.71 2.79 2oxmA1 ASP 136 HB3 0.05 0.04 0.02 -0.04 2.70 2.78 2oxmA1 VAL 137 H 0.01 0.18 -0.18 -0.55 8.24 7.69 2oxmA1 VAL 137 HA 0.09 -0.10 0.41 -0.75 4.13 3.77 2oxmA1 VAL 137 HB 0.01 0.10 0.05 -0.04 2.12 2.25 2oxmA1 VAL 137 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 2oxmA1 VAL 137 HG23 0.07 -0.03 0.04 -0.04 0.95 0.99 2oxmA1 LYS 138 H 0.00 0.46 0.44 -0.55 8.42 8.77 2oxmA1 LYS 138 HA -0.03 0.19 0.80 -0.75 4.32 4.54 2oxmA1 LYS 138 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.92 2oxmA1 LYS 138 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.69 2oxmA1 LYS 138 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 2oxmA1 LYS 138 HG3 -0.00 0.21 -0.21 -0.04 1.46 1.41 2oxmA1 LYS 138 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 2oxmA1 LYS 138 HD3 -0.01 -0.08 0.06 -0.04 1.68 1.60 2oxmA1 LYS 138 HE2 -0.03 0.24 0.13 -0.04 2.99 3.28 2oxmA1 LYS 138 HE3 -0.07 -0.13 -0.02 -0.04 2.99 2.73 2oxmA1 VAL 139 H -0.04 0.60 0.47 -0.55 8.24 8.72 2oxmA1 VAL 139 HA -0.14 0.34 1.04 -0.75 4.13 4.62 2oxmA1 VAL 139 HB -0.01 -0.09 0.05 -0.04 2.12 2.03 2oxmA1 VAL 139 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 2oxmA1 VAL 139 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 2oxmA1 VAL 140 H -0.28 0.66 0.26 -0.55 8.24 8.33 2oxmA1 VAL 140 HA -0.07 0.20 1.02 -0.75 4.13 4.52 2oxmA1 VAL 140 HB -0.82 -0.04 0.17 -0.04 2.12 1.39 2oxmA1 VAL 140 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.88 2oxmA1 VAL 140 HG23 -0.38 0.01 -0.23 -0.04 0.95 0.31 2oxmA1 ILE 141 H -0.02 0.42 0.06 -0.55 8.25 8.16 2oxmA1 ILE 141 HA -0.33 0.19 0.97 -0.75 4.18 4.26 2oxmA1 ILE 141 HB 0.05 -0.02 0.09 -0.04 1.89 1.96 2oxmA1 ILE 141 HG12 -0.42 0.00 -0.10 -0.04 1.49 0.94 2oxmA1 ILE 141 HG13 -0.06 -0.05 -0.26 -0.04 1.21 0.80 2oxmA1 ILE 141 HG23 -0.49 -0.01 -0.14 -0.04 0.93 0.25 2oxmA1 ILE 141 HD13 0.26 -0.00 -0.13 -0.04 0.88 0.97 2oxmA1 LEU 142 H -0.16 0.62 0.31 -0.55 8.37 8.60 2oxmA1 LEU 142 HA -0.04 0.28 0.83 -0.75 4.35 4.68 2oxmA1 LEU 142 HB2 0.03 0.04 -0.18 -0.04 1.64 1.48 2oxmA1 LEU 142 HB3 0.02 -0.00 0.08 -0.04 1.64 1.69 2oxmA1 LEU 142 HG 0.01 0.01 -0.10 -0.04 1.64 1.53 2oxmA1 LEU 142 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 2oxmA1 LEU 142 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 2oxmA1 GLY 143 H -0.06 0.57 0.45 -0.55 8.43 8.84 2oxmA1 GLY 143 HA2 0.23 0.23 0.93 -0.51 4.01 4.89 2oxmA1 GLY 143 HA3 -0.16 -0.02 0.36 -0.51 4.01 3.69 2oxmA1 GLN 144 H 0.04 0.11 0.17 -0.55 8.47 8.24 2oxmA1 GLN 144 HA 0.09 0.04 0.59 -0.75 4.36 4.32 2oxmA1 GLN 144 HB2 0.20 -0.01 0.18 -0.04 2.15 2.48 2oxmA1 GLN 144 HB3 0.05 -0.04 0.26 -0.04 2.02 2.25 2oxmA1 GLN 144 HG2 -0.16 0.03 -0.10 -0.04 2.40 2.13 2oxmA1 GLN 144 HG3 -0.13 -0.03 0.04 -0.04 2.39 2.23 2oxmA1 GLN 144 HE21 -0.08 0.05 -0.04 -0.04 6.97 6.86 2oxmA1 GLN 144 HE22 -0.13 -0.09 0.03 -0.04 7.69 7.46 2oxmA1 ASP 145 H -0.09 0.10 0.13 -0.55 8.40 7.99 2oxmA1 ASP 145 HA -0.17 0.40 0.51 -0.75 4.63 4.61 2oxmA1 ASP 145 HB2 -0.10 0.20 -0.01 -0.04 2.71 2.76 2oxmA1 ASP 145 HB3 -0.09 -0.09 -0.03 -0.04 2.70 2.45 2oxmA1 PRO 146 HA -0.35 0.01 0.49 -0.51 4.44 4.09 2oxmA1 PRO 146 HB2 -0.10 0.04 -0.07 -0.04 2.28 2.11 2oxmA1 PRO 146 HB3 -0.21 0.02 -0.04 -0.04 2.02 1.75 2oxmA1 PRO 146 HG2 -0.02 0.11 -0.26 -0.04 2.03 1.81 2oxmA1 PRO 146 HG3 -0.15 0.35 -0.29 -0.04 2.03 1.90 2oxmA1 PRO 146 HD2 -0.07 0.02 -0.22 -0.04 3.68 3.36 2oxmA1 PRO 146 HD3 -0.19 0.28 -0.16 -0.04 3.65 3.54 2oxmA1 TYR 147 H -0.36 0.06 0.10 -0.55 8.29 7.53 2oxmA1 TYR 147 HA -0.21 0.01 0.48 -0.75 4.56 4.09 2oxmA1 TYR 147 HB2 -0.11 -0.05 0.05 -0.04 3.06 2.91 2oxmA1 TYR 147 HB3 -0.16 -0.03 0.03 -0.04 2.98 2.78 2oxmA1 TYR 147 HD2 -0.08 0.03 -0.10 -0.04 7.15 6.96 2oxmA1 TYR 147 HE2 0.07 0.08 -0.26 -0.04 6.85 6.69 2oxmA1 HIS 148 H -0.37 0.07 0.10 -0.55 8.41 7.65 2oxmA1 HIS 148 HA 0.17 0.31 0.82 -0.75 4.63 5.18 2oxmA1 HIS 148 HB2 0.10 -0.11 0.06 -0.04 3.26 3.27 2oxmA1 HIS 148 HB3 0.07 0.13 -0.22 -0.04 3.20 3.13 2oxmA1 HIS 148 HD2 0.02 -0.03 -0.23 -0.04 6.97 6.69 2oxmA1 HIS 148 HE1 0.07 0.07 -0.08 -0.04 7.75 7.77 2oxmA1 GLY 149 H -0.14 0.01 -0.01 -0.55 8.43 7.74 2oxmA1 GLY 149 HA2 0.17 0.20 0.82 -0.51 4.01 4.69 2oxmA1 GLY 149 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 2oxmA1 PRO 150 HA -0.44 0.02 0.27 -0.51 4.44 3.78 2oxmA1 PRO 150 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 2oxmA1 PRO 150 HB3 0.11 0.04 0.09 -0.04 2.02 2.23 2oxmA1 PRO 150 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2oxmA1 PRO 150 HG3 0.09 0.07 0.07 -0.04 2.03 2.23 2oxmA1 PRO 150 HD2 0.09 0.07 0.21 -0.04 3.68 4.00 2oxmA1 PRO 150 HD3 0.26 0.15 0.18 -0.04 3.65 4.20 2oxmA1 ASN 151 H -0.10 0.13 0.13 -0.55 8.53 8.15 2oxmA1 ASN 151 HA -0.02 0.03 0.29 -0.75 4.76 4.31 2oxmA1 ASN 151 HB2 -0.01 -0.04 -0.09 -0.04 2.88 2.70 2oxmA1 ASN 151 HB3 -0.04 0.18 -0.40 -0.04 2.79 2.49 2oxmA1 ASN 151 HD21 -0.02 0.04 0.07 -0.04 7.03 7.08 2oxmA1 ASN 151 HD22 -0.01 -0.02 0.09 -0.04 7.74 7.76 2oxmA1 GLN 152 H -0.21 0.08 -0.41 -0.55 8.47 7.38 2oxmA1 GLN 152 HA -0.02 0.17 0.77 -0.75 4.36 4.53 2oxmA1 GLN 152 HB2 -0.15 0.13 0.01 -0.04 2.15 2.10 2oxmA1 GLN 152 HB3 0.05 -0.11 -0.04 -0.04 2.02 1.88 2oxmA1 GLN 152 HG2 -0.18 0.05 -0.07 -0.04 2.40 2.15 2oxmA1 GLN 152 HG3 -0.15 0.28 -0.27 -0.04 2.39 2.21 2oxmA1 GLN 152 HE21 -0.23 -0.08 -0.00 -0.04 6.97 6.61 2oxmA1 GLN 152 HE22 -0.22 0.14 -0.05 -0.04 7.69 7.52 2oxmA1 ALA 153 H -0.01 0.15 0.03 -0.55 8.40 8.01 2oxmA1 ALA 153 HA 0.07 0.02 0.40 -0.75 4.34 4.07 2oxmA1 ALA 153 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 2oxmA1 HIS 154 H 0.06 0.17 0.17 -0.55 8.41 8.26 2oxmA1 HIS 154 HA -0.10 0.23 0.92 -0.75 4.63 4.93 2oxmA1 HIS 154 HB2 -0.08 0.01 0.14 -0.04 3.26 3.30 2oxmA1 HIS 154 HB3 -0.04 0.13 -0.16 -0.04 3.20 3.10 2oxmA1 HIS 154 HD2 0.01 0.31 -0.27 -0.04 6.97 6.98 2oxmA1 HIS 154 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 2oxmA1 GLY 155 H -0.17 0.05 -0.12 -0.55 8.43 7.64 2oxmA1 GLY 155 HA2 -0.12 0.09 0.23 -0.51 4.01 3.70 2oxmA1 GLY 155 HA3 -0.18 0.29 0.60 -0.51 4.01 4.21 2oxmA1 LEU 156 H -0.57 0.09 -0.42 -0.55 8.37 6.92 2oxmA1 LEU 156 HA -0.05 0.35 0.85 -0.75 4.35 4.75 2oxmA1 LEU 156 HB2 -0.36 -0.11 -0.00 -0.04 1.64 1.13 2oxmA1 LEU 156 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.56 2oxmA1 LEU 156 HG -0.33 0.04 -0.19 -0.04 1.64 1.12 2oxmA1 LEU 156 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 2oxmA1 LEU 156 HD23 0.01 0.06 -0.22 -0.04 0.89 0.70 2oxmA1 CYS 157 H -0.07 0.41 -0.23 -0.55 8.50 8.07 2oxmA1 CYS 157 HA -0.32 -0.07 0.06 -0.75 4.58 3.50 2oxmA1 CYS 157 HB2 -0.34 -0.05 -0.27 -0.04 2.97 2.27 2oxmA1 CYS 157 HB3 -0.17 0.02 -0.54 -0.04 2.97 2.24 2oxmA1 PHE 158 H -0.63 0.06 0.11 -0.55 8.34 7.32 2oxmA1 PHE 158 HA -0.50 -0.09 0.31 -0.75 4.62 3.58 2oxmA1 PHE 158 HB2 0.08 0.45 0.22 -0.04 3.15 3.86 2oxmA1 PHE 158 HB3 0.05 -0.03 0.06 -0.04 3.06 3.10 2oxmA1 PHE 158 HD2 0.07 0.06 -0.19 -0.04 7.28 7.18 2oxmA1 PHE 158 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 2oxmA1 PHE 158 HZ -0.57 -0.06 0.04 -0.04 7.32 6.69 2oxmA1 SER 159 H 0.00 0.35 -0.50 -0.55 8.46 7.77 2oxmA1 SER 159 HA 0.14 0.23 0.52 -0.75 4.49 4.63 2oxmA1 SER 159 HB2 0.09 0.02 -0.09 -0.04 3.95 3.93 2oxmA1 SER 159 HB3 0.08 0.06 0.01 -0.04 3.93 4.04 2oxmA1 VAL 160 H 0.14 0.66 0.16 -0.55 8.24 8.65 2oxmA1 VAL 160 HA 0.13 0.25 0.60 -0.75 4.13 4.35 2oxmA1 VAL 160 HB 0.02 0.07 -0.13 -0.04 2.12 2.04 2oxmA1 VAL 160 HG13 0.15 0.02 -0.15 -0.04 0.97 0.94 2oxmA1 VAL 160 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.77 2oxmA1 GLN 161 H -0.11 0.31 0.10 -0.55 8.47 8.22 2oxmA1 GLN 161 HA -0.16 0.02 0.68 -0.75 4.36 4.15 2oxmA1 GLN 161 HB2 -0.42 -0.04 0.00 -0.04 2.15 1.65 2oxmA1 GLN 161 HB3 -0.14 0.10 -0.00 -0.04 2.02 1.93 2oxmA1 GLN 161 HG2 -0.12 0.14 -0.02 -0.04 2.40 2.36 2oxmA1 GLN 161 HG3 -0.19 -0.09 0.05 -0.04 2.39 2.12 2oxmA1 GLN 161 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2oxmA1 GLN 161 HE22 -0.26 -0.08 -0.04 -0.04 7.69 7.27 2oxmA1 ARG 162 H -0.05 0.05 0.13 -0.55 8.46 8.03 2oxmA1 ARG 162 HA -0.01 0.15 0.32 -0.75 4.34 4.04 2oxmA1 ARG 162 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 2oxmA1 ARG 162 HB3 -0.04 0.05 0.04 -0.04 1.80 1.82 2oxmA1 ARG 162 HG2 -0.04 0.09 0.08 -0.04 1.67 1.76 2oxmA1 ARG 162 HG3 -0.10 -0.11 0.14 -0.04 1.67 1.56 2oxmA1 ARG 162 HD2 -0.13 -0.03 0.04 -0.04 3.22 3.07 2oxmA1 ARG 162 HD3 -0.09 0.03 0.03 -0.04 3.22 3.14 2oxmA1 PRO 163 HA -0.00 0.02 0.38 -0.51 4.44 4.32 2oxmA1 PRO 163 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.20 2oxmA1 PRO 163 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2oxmA1 PRO 163 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 2oxmA1 PRO 163 HG3 -0.01 0.00 0.10 -0.04 2.03 2.08 2oxmA1 PRO 163 HD2 -0.02 0.14 0.18 -0.04 3.68 3.94 2oxmA1 PRO 163 HD3 -0.02 0.06 0.35 -0.04 3.65 4.00 2oxmA1 VAL 164 H -0.02 0.31 0.12 -0.55 8.24 8.10 2oxmA1 VAL 164 HA -0.02 -0.01 0.22 -0.75 4.13 3.57 2oxmA1 VAL 164 HB -0.02 -0.19 -0.12 -0.04 2.12 1.75 2oxmA1 VAL 164 HG13 -0.05 0.05 -0.07 -0.04 0.97 0.86 2oxmA1 VAL 164 HG23 -0.04 0.14 0.17 -0.04 0.95 1.18 2oxmA1 PRO 165 HA 0.05 0.18 0.78 -0.51 4.44 4.94 2oxmA1 PRO 165 HB2 0.02 0.11 -0.06 -0.04 2.28 2.31 2oxmA1 PRO 165 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2oxmA1 PRO 165 HG2 -0.03 -0.02 -0.03 -0.04 2.03 1.91 2oxmA1 PRO 165 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2oxmA1 PRO 165 HD2 -0.03 0.05 0.13 -0.04 3.68 3.78 2oxmA1 PRO 165 HD3 -0.01 0.11 0.03 -0.04 3.65 3.74 2oxmA1 PRO 166 HA 0.02 0.08 0.49 -0.51 4.44 4.52 2oxmA1 PRO 166 HB2 0.13 -0.01 -0.11 -0.04 2.28 2.25 2oxmA1 PRO 166 HB3 0.12 0.04 -0.07 -0.04 2.02 2.07 2oxmA1 PRO 166 HG2 0.23 0.02 -0.00 -0.04 2.03 2.25 2oxmA1 PRO 166 HG3 0.32 0.04 -0.14 -0.04 2.03 2.21 2oxmA1 PRO 166 HD2 0.12 0.14 0.18 -0.04 3.68 4.07 2oxmA1 PRO 166 HD3 0.13 0.04 -0.04 -0.04 3.65 3.73 2oxmA1 PRO 167 HA -0.12 0.21 0.55 -0.51 4.44 4.56 2oxmA1 PRO 167 HB2 -0.23 -0.22 -0.01 -0.04 2.28 1.78 2oxmA1 PRO 167 HB3 -0.41 0.04 0.13 -0.04 2.02 1.74 2oxmA1 PRO 167 HG2 -1.60 0.00 0.01 -0.04 2.03 0.41 2oxmA1 PRO 167 HG3 -0.58 0.17 0.04 -0.04 2.03 1.61 2oxmA1 PRO 167 HD2 -0.01 0.00 0.18 -0.04 3.68 3.81 2oxmA1 PRO 167 HD3 -0.09 0.27 0.21 -0.04 3.65 4.01 2oxmA1 PRO 168 HA 0.02 0.13 0.43 -0.51 4.44 4.51 2oxmA1 PRO 168 HB2 0.01 -0.10 0.17 -0.04 2.28 2.32 2oxmA1 PRO 168 HB3 0.02 0.09 0.13 -0.04 2.02 2.21 2oxmA1 PRO 168 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 2oxmA1 PRO 168 HG3 -0.01 0.13 0.11 -0.04 2.03 2.22 2oxmA1 PRO 168 HD2 -0.08 0.04 0.22 -0.04 3.68 3.82 2oxmA1 PRO 168 HD3 -0.07 0.23 0.21 -0.04 3.65 3.99 2oxmA1 SER 169 H 0.05 0.11 -0.07 -0.55 8.46 8.00 2oxmA1 SER 169 HA -0.12 0.20 0.25 -0.75 4.49 4.08 2oxmA1 SER 169 HB2 0.38 0.02 0.01 -0.04 3.95 4.31 2oxmA1 SER 169 HB3 0.14 0.03 -0.08 -0.04 3.93 3.99 2oxmA1 LEU 170 H 0.04 0.09 -0.47 -0.55 8.37 7.49 2oxmA1 LEU 170 HA -0.21 0.06 0.63 -0.75 4.35 4.07 2oxmA1 LEU 170 HB2 0.11 0.09 0.11 -0.04 1.64 1.92 2oxmA1 LEU 170 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.61 2oxmA1 LEU 170 HG -0.80 -0.02 -0.10 -0.04 1.64 0.68 2oxmA1 LEU 170 HD13 -0.34 -0.01 0.04 -0.04 0.93 0.58 2oxmA1 LEU 170 HD23 0.01 0.04 0.11 -0.04 0.89 1.01 2oxmA1 GLU 171 H -0.01 0.73 -0.05 -0.55 8.60 8.72 2oxmA1 GLU 171 HA 0.19 0.02 0.40 -0.75 4.29 4.14 2oxmA1 GLU 171 HB2 0.06 -0.00 0.18 -0.04 2.09 2.29 2oxmA1 GLU 171 HB3 0.12 -0.03 -0.03 -0.04 1.99 2.01 2oxmA1 GLU 171 HG2 0.07 0.15 -0.31 -0.04 2.34 2.21 2oxmA1 GLU 171 HG3 0.06 -0.07 -0.15 -0.04 2.34 2.15 2oxmA1 ASN 172 H 0.04 0.83 -0.01 -0.55 8.53 8.84 2oxmA1 ASN 172 HA 0.35 -0.02 0.36 -0.75 4.76 4.71 2oxmA1 ASN 172 HB2 -0.15 0.11 0.17 -0.04 2.88 2.96 2oxmA1 ASN 172 HB3 -0.02 -0.09 0.01 -0.04 2.79 2.65 2oxmA1 ASN 172 HD21 -0.02 -0.16 -0.09 -0.04 7.03 6.73 2oxmA1 ASN 172 HD22 -0.23 0.62 0.01 -0.04 7.74 8.10 2oxmA1 ILE 173 H -0.18 0.57 -0.11 -0.55 8.25 7.98 2oxmA1 ILE 173 HA 0.28 -0.09 0.31 -0.75 4.18 3.92 2oxmA1 ILE 173 HB -0.25 0.15 0.23 -0.04 1.89 1.98 2oxmA1 ILE 173 HG12 -0.21 -0.06 0.03 -0.04 1.49 1.21 2oxmA1 ILE 173 HG13 -0.76 -0.04 0.12 -0.04 1.21 0.49 2oxmA1 ILE 173 HG23 0.24 -0.01 -0.11 -0.04 0.93 1.01 2oxmA1 ILE 173 HD13 -0.63 0.00 -0.07 -0.04 0.88 0.14 2oxmA1 TYR 174 H -0.20 0.54 -0.08 -0.55 8.29 8.00 2oxmA1 TYR 174 HA -0.03 -0.06 0.32 -0.75 4.56 4.04 2oxmA1 TYR 174 HB2 0.13 0.23 0.10 -0.04 3.06 3.49 2oxmA1 TYR 174 HB3 0.22 -0.07 -0.01 -0.04 2.98 3.08 2oxmA1 TYR 174 HD2 0.04 -0.05 -0.02 -0.04 7.15 7.08 2oxmA1 TYR 174 HE2 -0.08 -0.03 -0.08 -0.04 6.85 6.62 2oxmA1 LYS 175 H 0.22 0.57 -0.28 -0.55 8.42 8.38 2oxmA1 LYS 175 HA 0.08 0.01 0.50 -0.75 4.32 4.15 2oxmA1 LYS 175 HB2 0.16 0.22 0.23 -0.04 1.87 2.45 2oxmA1 LYS 175 HB3 -0.28 -0.10 0.00 -0.04 1.79 1.37 2oxmA1 LYS 175 HG2 0.02 -0.04 0.02 -0.04 1.46 1.43 2oxmA1 LYS 175 HG3 0.14 0.19 -0.04 -0.04 1.46 1.71 2oxmA1 LYS 175 HD2 0.05 -0.03 -0.07 -0.04 1.69 1.59 2oxmA1 LYS 175 HD3 0.04 -0.06 -0.02 -0.04 1.68 1.60 2oxmA1 LYS 175 HE2 -0.44 -0.00 -0.02 -0.04 2.99 2.48 2oxmA1 LYS 175 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.82 2oxmA1 GLU 176 H 0.22 0.54 0.05 -0.55 8.60 8.87 2oxmA1 GLU 176 HA -0.01 -0.02 0.49 -0.75 4.29 4.00 2oxmA1 GLU 176 HB2 0.03 0.01 0.10 -0.04 2.09 2.18 2oxmA1 GLU 176 HB3 0.21 0.12 0.18 -0.04 1.99 2.47 2oxmA1 GLU 176 HG2 -0.52 0.05 0.07 -0.04 2.34 1.89 2oxmA1 GLU 176 HG3 0.13 -0.08 -0.04 -0.04 2.34 2.31 2oxmA1 LEU 177 H -0.24 0.54 -0.06 -0.55 8.37 8.07 2oxmA1 LEU 177 HA -0.54 -0.16 0.37 -0.75 4.35 3.26 2oxmA1 LEU 177 HB2 -0.46 0.18 0.07 -0.04 1.64 1.39 2oxmA1 LEU 177 HB3 -1.30 0.01 -0.11 -0.04 1.64 0.21 2oxmA1 LEU 177 HG -1.94 -0.08 -0.06 -0.04 1.64 -0.48 2oxmA1 LEU 177 HD13 -0.30 0.01 -0.20 -0.04 0.93 0.39 2oxmA1 LEU 177 HD23 -1.34 -0.02 -0.07 -0.04 0.89 -0.58 2oxmA1 SER 178 H 0.03 0.37 -0.33 -0.55 8.46 7.99 2oxmA1 SER 178 HA 0.23 0.23 0.48 -0.75 4.49 4.68 2oxmA1 SER 178 HB2 0.08 0.04 0.19 -0.04 3.95 4.22 2oxmA1 SER 178 HB3 0.07 -0.05 0.03 -0.04 3.93 3.94 2oxmA1 THR 179 H -0.01 0.24 -0.11 -0.55 8.28 7.84 2oxmA1 THR 179 HA 0.00 0.21 0.82 -0.75 4.39 4.67 2oxmA1 THR 179 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 2oxmA1 THR 179 HG23 -0.04 -0.00 -0.03 -0.04 1.22 1.11 2oxmA1 ASP 180 H -0.04 0.67 0.17 -0.55 8.40 8.65 2oxmA1 ASP 180 HA 0.00 0.08 0.71 -0.75 4.63 4.67 2oxmA1 ASP 180 HB2 0.03 -0.11 0.09 -0.04 2.71 2.68 2oxmA1 ASP 180 HB3 -0.02 -0.00 0.02 -0.04 2.70 2.66 2oxmA1 ILE 181 H -0.08 0.38 0.04 -0.55 8.25 8.04 2oxmA1 ILE 181 HA 0.04 0.06 0.75 -0.75 4.18 4.28 2oxmA1 ILE 181 HB -0.03 0.23 0.10 -0.04 1.89 2.15 2oxmA1 ILE 181 HG12 -0.14 -0.15 -0.14 -0.04 1.49 1.02 2oxmA1 ILE 181 HG13 -0.36 -0.02 -0.03 -0.04 1.21 0.76 2oxmA1 ILE 181 HG23 0.16 -0.07 -0.07 -0.04 0.93 0.91 2oxmA1 ILE 181 HD13 0.11 0.00 -0.13 -0.04 0.88 0.81 2oxmA1 GLU 182 H 0.07 0.04 0.12 -0.55 8.60 8.28 2oxmA1 GLU 182 HA 0.05 0.27 0.30 -0.75 4.29 4.16 2oxmA1 GLU 182 HB2 0.05 -0.08 0.17 -0.04 2.09 2.18 2oxmA1 GLU 182 HB3 0.04 0.02 -0.05 -0.04 1.99 1.97 2oxmA1 GLU 182 HG2 0.03 0.11 -0.04 -0.04 2.34 2.39 2oxmA1 GLU 182 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 2oxmA1 ASP 183 H 0.09 0.00 0.05 -0.55 8.40 8.00 2oxmA1 ASP 183 HA 0.05 0.13 0.42 -0.75 4.63 4.48 2oxmA1 ASP 183 HB2 0.11 -0.06 0.03 -0.04 2.71 2.74 2oxmA1 ASP 183 HB3 0.06 0.02 0.05 -0.04 2.70 2.80 2oxmA1 PHE 184 H 0.22 0.04 -0.65 -0.55 8.34 7.41 2oxmA1 PHE 184 HA 0.04 -0.03 0.21 -0.75 4.62 4.09 2oxmA1 PHE 184 HB2 0.06 -0.18 -0.11 -0.04 3.15 2.88 2oxmA1 PHE 184 HB3 0.00 0.30 -0.11 -0.04 3.06 3.21 2oxmA1 PHE 184 HD2 0.07 -0.04 -0.43 -0.04 7.28 6.83 2oxmA1 PHE 184 HE2 0.08 0.04 -0.16 -0.04 7.38 7.31 2oxmA1 PHE 184 HZ -0.21 -0.05 -0.08 -0.04 7.32 6.93 2oxmA1 VAL 185 H -0.57 0.17 0.18 -0.55 8.24 7.47 2oxmA1 VAL 185 HA -0.17 0.17 0.86 -0.75 4.13 4.23 2oxmA1 VAL 185 HB -0.12 -0.05 0.06 -0.04 2.12 1.97 2oxmA1 VAL 185 HG13 -0.06 0.06 -0.12 -0.04 0.97 0.80 2oxmA1 VAL 185 HG23 -0.18 0.02 -0.05 -0.04 0.95 0.70 2oxmA1 HIS 186 H -0.08 0.10 0.10 -0.55 8.41 7.99 2oxmA1 HIS 186 HA -0.45 0.06 0.34 -0.75 4.63 3.84 2oxmA1 HIS 186 HB2 -0.10 0.03 0.14 -0.04 3.26 3.29 2oxmA1 HIS 186 HB3 -0.14 0.01 0.12 -0.04 3.20 3.14 2oxmA1 HIS 186 HD2 0.10 0.03 0.00 -0.04 6.97 7.05 2oxmA1 HIS 186 HE1 -0.00 0.03 -0.11 -0.04 7.75 7.62 2oxmA1 PRO 187 HA -0.29 0.16 0.48 -0.51 4.44 4.27 2oxmA1 PRO 187 HB2 -0.83 0.07 0.11 -0.04 2.28 1.59 2oxmA1 PRO 187 HB3 -0.46 0.01 0.15 -0.04 2.02 1.69 2oxmA1 PRO 187 HG2 -0.70 0.02 0.08 -0.04 2.03 1.38 2oxmA1 PRO 187 HG3 -0.34 0.09 0.09 -0.04 2.03 1.83 2oxmA1 PRO 187 HD2 -1.94 0.04 0.20 -0.04 3.68 1.94 2oxmA1 PRO 187 HD3 -1.08 0.09 0.16 -0.04 3.65 2.78 2oxmA1 GLY 188 H 0.06 0.03 -0.37 -0.55 8.43 7.60 2oxmA1 GLY 188 HA2 0.21 -0.02 0.26 -0.51 4.01 3.95 2oxmA1 GLY 188 HA3 0.10 0.14 0.56 -0.51 4.01 4.29 2oxmA1 HIS 189 H -0.30 0.22 -0.22 -0.55 8.41 7.57 2oxmA1 HIS 189 HA 0.06 0.18 0.52 -0.75 4.63 4.64 2oxmA1 HIS 189 HB2 0.00 -0.08 0.10 -0.04 3.26 3.24 2oxmA1 HIS 189 HB3 0.01 0.17 -0.17 -0.04 3.20 3.16 2oxmA1 HIS 189 HD2 -0.02 0.22 -0.14 -0.04 6.97 6.98 2oxmA1 HIS 189 HE1 -0.03 -0.04 0.05 -0.04 7.75 7.68 2oxmA1 GLY 190 H 0.15 0.31 0.02 -0.55 8.43 8.36 2oxmA1 GLY 190 HA2 0.15 0.17 0.71 -0.51 4.01 4.52 2oxmA1 GLY 190 HA3 0.10 0.00 0.26 -0.51 4.01 3.87 2oxmA1 ASP 191 H 0.47 0.06 -0.14 -0.55 8.40 8.24 2oxmA1 ASP 191 HA 0.07 0.07 0.63 -0.75 4.63 4.64 2oxmA1 ASP 191 HB2 0.03 -0.03 0.22 -0.04 2.71 2.89 2oxmA1 ASP 191 HB3 0.09 0.00 0.18 -0.04 2.70 2.93 2oxmA1 LEU 192 H 0.08 0.14 0.20 -0.55 8.37 8.24 2oxmA1 LEU 192 HA -0.38 0.22 0.65 -0.75 4.35 4.09 2oxmA1 LEU 192 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.55 2oxmA1 LEU 192 HB3 -0.56 -0.01 0.11 -0.04 1.64 1.13 2oxmA1 LEU 192 HG -0.09 0.13 -0.04 -0.04 1.64 1.61 2oxmA1 LEU 192 HD13 0.01 0.01 -0.17 -0.04 0.93 0.73 2oxmA1 LEU 192 HD23 -0.79 0.01 -0.18 -0.04 0.89 -0.11 2oxmA1 SER 193 H 0.06 0.11 -0.29 -0.55 8.46 7.80 2oxmA1 SER 193 HA 0.08 0.07 0.40 -0.75 4.49 4.29 2oxmA1 SER 193 HB2 0.05 0.06 -0.03 -0.04 3.95 3.99 2oxmA1 SER 193 HB3 0.07 0.10 0.02 -0.04 3.93 4.08 2oxmA1 GLY 194 H 0.03 0.08 -0.18 -0.55 8.43 7.81 2oxmA1 GLY 194 HA2 0.10 0.05 0.33 -0.51 4.01 3.97 2oxmA1 GLY 194 HA3 0.09 0.11 0.37 -0.51 4.01 4.08 2oxmA1 TRP 195 H 0.11 0.20 -0.34 -0.55 7.97 7.40 2oxmA1 TRP 195 HA -0.01 0.18 0.69 -0.75 4.62 4.73 2oxmA1 TRP 195 HB2 0.17 0.08 0.10 -0.04 3.23 3.54 2oxmA1 TRP 195 HB3 0.09 -0.06 -0.04 -0.04 3.23 3.18 2oxmA1 TRP 195 HD1 0.13 0.14 -0.26 -0.04 7.22 7.19 2oxmA1 TRP 195 HE1 0.40 0.52 -0.01 -0.04 10.20 11.07 2oxmA1 TRP 195 HE3 0.36 0.01 -0.06 -0.04 7.59 7.86 2oxmA1 TRP 195 HZ2 0.18 0.03 -0.08 -0.04 7.44 7.52 2oxmA1 TRP 195 HZ3 0.32 -0.02 -0.07 -0.04 7.13 7.31 2oxmA1 TRP 195 HH2 0.14 -0.05 -0.08 -0.04 7.19 7.15 2oxmA1 ALA 196 H 0.26 0.32 0.06 -0.55 8.40 8.48 2oxmA1 ALA 196 HA 0.20 -0.03 0.43 -0.75 4.34 4.18 2oxmA1 ALA 196 HB3 0.15 -0.01 0.15 -0.04 1.41 1.67 2oxmA1 LYS 197 H 0.14 0.21 -0.71 -0.55 8.42 7.51 2oxmA1 LYS 197 HA 0.10 0.31 0.64 -0.75 4.32 4.61 2oxmA1 LYS 197 HB2 0.09 0.11 0.03 -0.04 1.87 2.06 2oxmA1 LYS 197 HB3 0.07 -0.03 0.02 -0.04 1.79 1.81 2oxmA1 LYS 197 HG2 0.07 0.11 0.05 -0.04 1.46 1.65 2oxmA1 LYS 197 HG3 0.08 0.02 -0.11 -0.04 1.46 1.41 2oxmA1 LYS 197 HD2 0.06 0.02 -0.03 -0.04 1.69 1.71 2oxmA1 LYS 197 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 2oxmA1 LYS 197 HE2 0.06 -0.08 -0.28 -0.04 2.99 2.64 2oxmA1 LYS 197 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 2oxmA1 GLN 198 H 0.09 0.47 -0.11 -0.55 8.47 8.37 2oxmA1 GLN 198 HA 0.02 0.10 0.47 -0.75 4.36 4.19 2oxmA1 GLN 198 HB2 -0.06 0.07 0.12 -0.04 2.15 2.25 2oxmA1 GLN 198 HB3 -0.09 -0.04 0.09 -0.04 2.02 1.94 2oxmA1 GLN 198 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 2oxmA1 GLN 198 HG3 0.05 0.04 0.07 -0.04 2.39 2.51 2oxmA1 GLN 198 HE21 0.19 0.04 0.05 -0.04 6.97 7.21 2oxmA1 GLN 198 HE22 0.14 0.36 0.22 -0.04 7.69 8.36 2oxmA1 GLY 199 H 0.08 0.02 -0.32 -0.55 8.43 7.66 2oxmA1 GLY 199 HA2 0.10 0.05 0.05 -0.51 4.01 3.69 2oxmA1 GLY 199 HA3 0.02 0.35 0.87 -0.51 4.01 4.74 2oxmA1 VAL 200 H 0.11 0.18 0.00 -0.55 8.24 7.98 2oxmA1 VAL 200 HA 0.06 0.39 1.24 -0.75 4.13 5.06 2oxmA1 VAL 200 HB 0.27 -0.10 -0.12 -0.04 2.12 2.12 2oxmA1 VAL 200 HG13 0.20 -0.02 -0.30 -0.04 0.97 0.80 2oxmA1 VAL 200 HG23 -0.17 0.02 -0.19 -0.04 0.95 0.57 2oxmA1 LEU 201 H 0.10 0.60 0.21 -0.55 8.37 8.74 2oxmA1 LEU 201 HA 0.25 0.08 0.62 -0.75 4.35 4.54 2oxmA1 LEU 201 HB2 0.35 0.05 0.09 -0.04 1.64 2.09 2oxmA1 LEU 201 HB3 0.10 0.03 0.25 -0.04 1.64 1.98 2oxmA1 LEU 201 HG 0.07 -0.07 -0.36 -0.04 1.64 1.25 2oxmA1 LEU 201 HD13 0.46 0.00 -0.07 -0.04 0.93 1.28 2oxmA1 LEU 201 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 2oxmA1 LEU 202 H 0.16 0.21 0.26 -0.55 8.37 8.46 2oxmA1 LEU 202 HA 0.10 0.26 0.75 -0.75 4.35 4.70 2oxmA1 LEU 202 HB2 0.10 -0.10 0.25 -0.04 1.64 1.85 2oxmA1 LEU 202 HB3 0.13 0.04 0.07 -0.04 1.64 1.84 2oxmA1 LEU 202 HG 0.27 0.15 -0.14 -0.04 1.64 1.88 2oxmA1 LEU 202 HD13 0.21 -0.03 0.01 -0.04 0.93 1.08 2oxmA1 LEU 202 HD23 0.53 0.01 -0.07 -0.04 0.89 1.33 2oxmA1 LEU 203 H -0.06 0.80 0.46 -0.55 8.37 9.03 2oxmA1 LEU 203 HA -0.43 0.17 0.84 -0.75 4.35 4.17 2oxmA1 LEU 203 HB2 -0.26 0.02 -0.32 -0.04 1.64 1.04 2oxmA1 LEU 203 HB3 -0.18 -0.02 -0.12 -0.04 1.64 1.27 2oxmA1 LEU 203 HG -0.50 0.11 -0.13 -0.04 1.64 1.08 2oxmA1 LEU 203 HD13 -1.65 0.00 -0.05 -0.04 0.93 -0.81 2oxmA1 LEU 203 HD23 -0.25 -0.01 -0.15 -0.04 0.89 0.43 2oxmA1 ASN 204 H -0.39 0.29 0.06 -0.55 8.53 7.95 2oxmA1 ASN 204 HA -0.15 -0.04 0.63 -0.75 4.76 4.44 2oxmA1 ASN 204 HB2 -0.27 0.20 -0.15 -0.04 2.88 2.62 2oxmA1 ASN 204 HB3 -0.19 0.14 -0.69 -0.04 2.79 2.01 2oxmA1 ASN 204 HD21 -0.45 -0.18 -0.29 -0.04 7.03 6.07 2oxmA1 ASN 204 HD22 -0.31 0.11 -0.41 -0.04 7.74 7.09 2oxmA1 ALA 205 H -0.05 0.49 0.13 -0.55 8.40 8.43 2oxmA1 ALA 205 HA -0.01 0.02 0.39 -0.75 4.34 3.98 2oxmA1 ALA 205 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 2oxmA1 VAL 206 H -0.07 0.44 0.01 -0.55 8.24 8.07 2oxmA1 VAL 206 HA 0.02 0.06 0.87 -0.75 4.13 4.32 2oxmA1 VAL 206 HB -0.04 -0.01 0.02 -0.04 2.12 2.05 2oxmA1 VAL 206 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.93 2oxmA1 VAL 206 HG23 0.14 -0.06 -0.04 -0.04 0.95 0.95 2oxmA1 LEU 207 H -1.41 0.04 0.17 -0.55 8.37 6.63 2oxmA1 LEU 207 HA -0.49 0.17 0.70 -0.75 4.35 3.98 2oxmA1 LEU 207 HB2 -2.27 -0.05 0.05 -0.04 1.64 -0.66 2oxmA1 LEU 207 HB3 -0.76 0.12 0.13 -0.04 1.64 1.09 2oxmA1 LEU 207 HG -0.50 -0.05 -0.31 -0.04 1.64 0.74 2oxmA1 LEU 207 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2oxmA1 LEU 207 HD23 -0.45 0.03 -0.02 -0.04 0.89 0.41 2oxmA1 THR 208 H -0.48 -0.02 0.10 -0.55 8.28 7.34 2oxmA1 THR 208 HA -0.04 0.50 1.02 -0.75 4.39 5.11 2oxmA1 THR 208 HB 0.29 0.02 -0.04 -0.04 4.32 4.56 2oxmA1 THR 208 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 2oxmA1 VAL 209 H 0.12 0.62 0.23 -0.55 8.24 8.66 2oxmA1 VAL 209 HA -0.18 -0.09 0.71 -0.75 4.13 3.82 2oxmA1 VAL 209 HB 0.02 -0.04 -0.24 -0.04 2.12 1.82 2oxmA1 VAL 209 HG13 0.16 0.05 -0.21 -0.04 0.97 0.92 2oxmA1 VAL 209 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 2oxmA1 ARG 210 H -0.70 0.05 0.06 -0.55 8.46 7.31 2oxmA1 ARG 210 HA -0.24 0.18 0.72 -0.75 4.34 4.25 2oxmA1 ARG 210 HB2 -0.47 -0.03 0.06 -0.04 1.90 1.42 2oxmA1 ARG 210 HB3 -0.34 -0.00 0.05 -0.04 1.80 1.46 2oxmA1 ARG 210 HG2 -0.29 0.00 0.07 -0.04 1.67 1.41 2oxmA1 ARG 210 HG3 -0.38 0.02 0.01 -0.04 1.67 1.27 2oxmA1 ARG 210 HD2 -0.41 0.02 -0.04 -0.04 3.22 2.75 2oxmA1 ARG 210 HD3 -1.19 0.03 -0.01 -0.04 3.22 2.01 2oxmA1 ALA 211 H -0.24 0.37 0.28 -0.55 8.40 8.26 2oxmA1 ALA 211 HA -0.05 0.03 0.29 -0.75 4.34 3.85 2oxmA1 ALA 211 HB3 -0.45 0.00 0.15 -0.04 1.41 1.07 2oxmA1 HIS 212 H 0.01 0.47 0.27 -0.55 8.41 8.61 2oxmA1 HIS 212 HA -0.19 -0.06 0.32 -0.75 4.63 3.94 2oxmA1 HIS 212 HB2 -0.06 0.18 -0.21 -0.04 3.26 3.14 2oxmA1 HIS 212 HB3 -0.04 -0.05 0.13 -0.04 3.20 3.20 2oxmA1 HIS 212 HD2 0.04 0.04 -0.07 -0.04 6.97 6.94 2oxmA1 HIS 212 HE1 0.11 -0.05 0.12 -0.04 7.75 7.88 2oxmA1 GLN 213 H -0.34 0.43 -0.47 -0.55 8.47 7.54 2oxmA1 GLN 213 HA -0.22 0.09 0.96 -0.75 4.36 4.44 2oxmA1 GLN 213 HB2 -0.18 0.12 0.01 -0.04 2.15 2.05 2oxmA1 GLN 213 HB3 -0.14 -0.03 -0.03 -0.04 2.02 1.78 2oxmA1 GLN 213 HG2 -0.08 -0.04 0.01 -0.04 2.40 2.24 2oxmA1 GLN 213 HG3 -0.09 0.08 -0.16 -0.04 2.39 2.18 2oxmA1 GLN 213 HE21 -0.12 -0.00 -0.02 -0.04 6.97 6.79 2oxmA1 GLN 213 HE22 -0.09 -0.03 -0.01 -0.04 7.69 7.52 2oxmA1 ALA 214 H -0.11 0.16 0.10 -0.55 8.40 8.00 2oxmA1 ALA 214 HA 0.13 0.04 0.37 -0.75 4.34 4.12 2oxmA1 ALA 214 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2oxmA1 ASN 215 H -0.03 0.12 0.14 -0.55 8.53 8.22 2oxmA1 ASN 215 HA -0.10 -0.02 0.31 -0.75 4.76 4.20 2oxmA1 ASN 215 HB2 -0.15 -0.04 -0.34 -0.04 2.88 2.31 2oxmA1 ASN 215 HB3 -0.15 0.11 0.09 -0.04 2.79 2.80 2oxmA1 ASN 215 HD21 -2.59 -0.03 -0.00 -0.04 7.03 4.37 2oxmA1 ASN 215 HD22 -0.60 0.08 -0.02 -0.04 7.74 7.16 2oxmA1 SER 216 H -0.08 0.20 -0.52 -0.55 8.46 7.52 2oxmA1 SER 216 HA -0.05 0.12 0.29 -0.75 4.49 4.10 2oxmA1 SER 216 HB2 -0.19 -0.03 0.01 -0.04 3.95 3.69 2oxmA1 SER 216 HB3 -0.13 0.05 -0.02 -0.04 3.93 3.78 2oxmA1 HIS 217 H 0.04 0.04 -0.20 -0.55 8.41 7.75 2oxmA1 HIS 217 HA 0.20 0.28 0.83 -0.75 4.63 5.19 2oxmA1 HIS 217 HB2 0.15 0.39 0.08 -0.04 3.26 3.84 2oxmA1 HIS 217 HB3 0.41 -0.14 0.16 -0.04 3.20 3.59 2oxmA1 HIS 217 HD2 0.46 0.15 -0.09 -0.04 6.97 7.44 2oxmA1 HIS 217 HE1 -0.01 0.07 -0.26 -0.04 7.75 7.50 2oxmA1 LYS 218 H 0.07 0.50 -0.41 -0.55 8.42 8.02 2oxmA1 LYS 218 HA 0.12 -0.06 0.61 -0.75 4.32 4.23 2oxmA1 LYS 218 HB2 -0.02 -0.11 0.13 -0.04 1.87 1.83 2oxmA1 LYS 218 HB3 -0.08 0.04 0.13 -0.04 1.79 1.83 2oxmA1 LYS 218 HG2 0.01 0.16 -0.01 -0.04 1.46 1.57 2oxmA1 LYS 218 HG3 0.05 -0.02 -0.30 -0.04 1.46 1.15 2oxmA1 LYS 218 HD2 0.02 -0.09 0.00 -0.04 1.69 1.58 2oxmA1 LYS 218 HD3 -0.11 0.03 0.03 -0.04 1.68 1.59 2oxmA1 LYS 218 HE2 0.06 0.05 -0.06 -0.04 2.99 2.99 2oxmA1 LYS 218 HE3 0.16 -0.03 -0.04 -0.04 2.99 3.04 2oxmA1 GLU 219 H 0.09 0.06 0.17 -0.55 8.60 8.37 2oxmA1 GLU 219 HA 0.05 -0.06 0.35 -0.75 4.29 3.87 2oxmA1 GLU 219 HB2 0.03 0.15 -0.33 -0.04 2.09 1.89 2oxmA1 GLU 219 HB3 0.01 0.05 0.20 -0.04 1.99 2.21 2oxmA1 GLU 219 HG2 0.06 -0.03 0.06 -0.04 2.34 2.39 2oxmA1 GLU 219 HG3 0.09 -0.04 -0.04 -0.04 2.34 2.31 2oxmA1 ARG 220 H 0.05 -0.07 -0.31 -0.55 8.46 7.58 2oxmA1 ARG 220 HA -0.21 0.30 0.88 -0.75 4.34 4.55 2oxmA1 ARG 220 HB2 -0.03 0.00 -0.03 -0.04 1.90 1.79 2oxmA1 ARG 220 HB3 -0.48 -0.02 0.10 -0.04 1.80 1.37 2oxmA1 ARG 220 HG2 -0.11 0.33 -0.34 -0.04 1.67 1.51 2oxmA1 ARG 220 HG3 -0.12 -0.05 -0.06 -0.04 1.67 1.40 2oxmA1 ARG 220 HD2 -1.93 -0.06 0.01 -0.04 3.22 1.20 2oxmA1 ARG 220 HD3 -0.52 0.02 0.02 -0.04 3.22 2.71 2oxmA1 GLY 221 H 0.03 -0.11 0.01 -0.55 8.43 7.82 2oxmA1 GLY 221 HA2 0.09 0.01 0.23 -0.51 4.01 3.83 2oxmA1 GLY 221 HA3 -0.01 0.38 0.87 -0.51 4.01 4.75 2oxmA1 TRP 222 H 0.09 0.10 0.02 -0.55 7.97 7.63 2oxmA1 TRP 222 HA 0.29 0.18 0.67 -0.75 4.62 5.01 2oxmA1 TRP 222 HB2 0.09 -0.07 0.27 -0.04 3.23 3.48 2oxmA1 TRP 222 HB3 0.14 0.23 0.22 -0.04 3.23 3.78 2oxmA1 TRP 222 HD1 0.07 0.23 0.12 -0.04 7.22 7.59 2oxmA1 TRP 222 HE1 -0.07 0.09 -0.01 -0.04 10.20 10.17 2oxmA1 TRP 222 HE3 0.52 -0.04 0.09 -0.04 7.59 8.12 2oxmA1 TRP 222 HZ2 -0.07 0.06 -0.11 -0.04 7.44 7.28 2oxmA1 TRP 222 HZ3 0.55 0.03 -0.05 -0.04 7.13 7.62 2oxmA1 TRP 222 HH2 0.10 0.05 -0.09 -0.04 7.19 7.21 2oxmA1 GLU 223 H 0.29 -0.02 0.04 -0.55 8.60 8.36 2oxmA1 GLU 223 HA 0.19 0.22 0.21 -0.75 4.29 4.15 2oxmA1 GLU 223 HB2 0.11 -0.07 0.05 -0.04 2.09 2.14 2oxmA1 GLU 223 HB3 0.10 0.12 -0.02 -0.04 1.99 2.15 2oxmA1 GLU 223 HG2 0.13 0.10 0.03 -0.04 2.34 2.56 2oxmA1 GLU 223 HG3 0.14 0.08 -0.02 -0.04 2.34 2.50 2oxmA1 GLN 224 H 0.14 -0.02 -0.60 -0.55 8.47 7.44 2oxmA1 GLN 224 HA 0.01 0.11 0.48 -0.75 4.36 4.20 2oxmA1 GLN 224 HB2 -0.16 -0.08 0.02 -0.04 2.15 1.89 2oxmA1 GLN 224 HB3 -0.57 0.11 -0.02 -0.04 2.02 1.51 2oxmA1 GLN 224 HG2 -0.28 0.02 0.02 -0.04 2.40 2.12 2oxmA1 GLN 224 HG3 -0.17 0.02 0.03 -0.04 2.39 2.22 2oxmA1 GLN 224 HE21 -0.26 -0.03 -0.00 -0.04 6.97 6.64 2oxmA1 GLN 224 HE22 -0.30 0.03 -0.02 -0.04 7.69 7.37 2oxmA1 PHE 225 H 0.56 0.50 0.02 -0.55 8.34 8.86 2oxmA1 PHE 225 HA 0.53 0.06 0.53 -0.75 4.62 4.98 2oxmA1 PHE 225 HB2 0.86 0.01 0.13 -0.04 3.15 4.11 2oxmA1 PHE 225 HB3 0.71 0.06 0.27 -0.04 3.06 4.07 2oxmA1 PHE 225 HD2 0.80 -0.02 0.01 -0.04 7.28 8.03 2oxmA1 PHE 225 HE2 0.86 0.01 -0.06 -0.04 7.38 8.15 2oxmA1 PHE 225 HZ 0.96 -0.01 -0.10 -0.04 7.32 8.13 2oxmA1 THR 226 H 0.37 0.52 -0.03 -0.55 8.28 8.59 2oxmA1 THR 226 HA -0.14 0.05 0.35 -0.75 4.39 3.90 2oxmA1 THR 226 HB -0.07 -0.03 0.01 -0.04 4.32 4.19 2oxmA1 THR 226 HG23 0.18 0.11 0.02 -0.04 1.22 1.49 2oxmA1 ASP 227 H 0.11 0.21 -0.72 -0.55 8.40 7.45 2oxmA1 ASP 227 HA 0.03 0.03 0.54 -0.75 4.63 4.48 2oxmA1 ASP 227 HB2 0.06 0.10 0.24 -0.04 2.71 3.06 2oxmA1 ASP 227 HB3 0.03 -0.01 0.01 -0.04 2.70 2.70 2oxmA1 ALA 228 H 0.10 0.39 -0.12 -0.55 8.40 8.23 2oxmA1 ALA 228 HA 0.12 0.03 0.51 -0.75 4.34 4.24 2oxmA1 ALA 228 HB3 0.16 0.07 0.18 -0.04 1.41 1.77 2oxmA1 VAL 229 H 0.01 0.16 -0.61 -0.55 8.24 7.25 2oxmA1 VAL 229 HA 0.20 0.09 0.44 -0.75 4.13 4.10 2oxmA1 VAL 229 HB -0.01 0.17 0.06 -0.04 2.12 2.31 2oxmA1 VAL 229 HG13 0.33 -0.01 -0.04 -0.04 0.97 1.20 2oxmA1 VAL 229 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.85 2oxmA1 VAL 230 H 0.06 0.30 -0.13 -0.55 8.24 7.92 2oxmA1 VAL 230 HA 0.16 0.07 0.59 -0.75 4.13 4.20 2oxmA1 VAL 230 HB -0.03 0.03 0.12 -0.04 2.12 2.21 2oxmA1 VAL 230 HG13 -0.30 -0.00 -0.16 -0.04 0.97 0.47 2oxmA1 VAL 230 HG23 0.03 0.04 -0.05 -0.04 0.95 0.94 2oxmA1 SER 231 H 0.06 0.85 0.03 -0.55 8.46 8.85 2oxmA1 SER 231 HA 0.01 0.04 0.37 -0.75 4.49 4.16 2oxmA1 SER 231 HB2 0.05 -0.01 0.10 -0.04 3.95 4.05 2oxmA1 SER 231 HB3 0.11 0.03 0.18 -0.04 3.93 4.21 2oxmA1 TRP 232 H 0.28 0.47 -0.32 -0.55 7.97 7.85 2oxmA1 TRP 232 HA -0.01 0.00 0.23 -0.75 4.62 4.09 2oxmA1 TRP 232 HB2 0.03 0.14 0.16 -0.04 3.23 3.51 2oxmA1 TRP 232 HB3 0.01 -0.00 0.06 -0.04 3.23 3.25 2oxmA1 TRP 232 HD1 0.00 -0.00 0.06 -0.04 7.22 7.24 2oxmA1 TRP 232 HE1 -0.23 -0.03 0.02 -0.04 10.20 9.91 2oxmA1 TRP 232 HE3 -0.14 0.05 -0.38 -0.04 7.59 7.08 2oxmA1 TRP 232 HZ2 -0.96 -0.03 -0.01 -0.04 7.44 6.41 2oxmA1 TRP 232 HZ3 -0.24 0.09 -0.21 -0.04 7.13 6.73 2oxmA1 TRP 232 HH2 -0.31 -0.02 -0.07 -0.04 7.19 6.74 2oxmA1 LEU 233 H 0.32 0.32 -0.23 -0.55 8.37 8.23 2oxmA1 LEU 233 HA 0.11 0.05 0.40 -0.75 4.35 4.16 2oxmA1 LEU 233 HB2 0.25 0.06 0.14 -0.04 1.64 2.05 2oxmA1 LEU 233 HB3 0.10 -0.00 -0.08 -0.04 1.64 1.62 2oxmA1 LEU 233 HG 0.08 -0.04 -0.07 -0.04 1.64 1.58 2oxmA1 LEU 233 HD13 0.25 -0.01 -0.05 -0.04 0.93 1.08 2oxmA1 LEU 233 HD23 0.26 -0.02 0.05 -0.04 0.89 1.13 2oxmA1 ASN 234 H 0.03 0.56 -0.11 -0.55 8.53 8.46 2oxmA1 ASN 234 HA -0.02 -0.07 0.22 -0.75 4.76 4.14 2oxmA1 ASN 234 HB2 -0.10 -0.01 0.05 -0.04 2.88 2.79 2oxmA1 ASN 234 HB3 -0.03 0.16 0.09 -0.04 2.79 2.97 2oxmA1 ASN 234 HD21 -0.01 -0.12 0.05 -0.04 7.03 6.90 2oxmA1 ASN 234 HD22 -0.03 0.04 0.03 -0.04 7.74 7.75 2oxmA1 GLN 235 H -0.15 0.30 -0.64 -0.55 8.47 7.43 2oxmA1 GLN 235 HA -0.12 -0.01 0.60 -0.75 4.36 4.08 2oxmA1 GLN 235 HB2 -0.37 0.08 0.18 -0.04 2.15 2.00 2oxmA1 GLN 235 HB3 -0.27 -0.10 0.03 -0.04 2.02 1.63 2oxmA1 GLN 235 HG2 -0.08 -0.08 0.01 -0.04 2.40 2.20 2oxmA1 GLN 235 HG3 -0.07 0.12 -0.01 -0.04 2.39 2.39 2oxmA1 GLN 235 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.84 2oxmA1 GLN 235 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.59 2oxmA1 ASN 236 H -0.61 0.67 0.19 -0.55 8.53 8.23 2oxmA1 ASN 236 HA -0.40 0.09 0.55 -0.75 4.76 4.25 2oxmA1 ASN 236 HB2 -2.33 0.04 0.09 -0.04 2.88 0.64 2oxmA1 ASN 236 HB3 -0.84 -0.09 0.18 -0.04 2.79 1.99 2oxmA1 ASN 236 HD21 -0.33 -0.06 -0.02 -0.04 7.03 6.59 2oxmA1 ASN 236 HD22 -0.38 -0.02 0.01 -0.04 7.74 7.31 2oxmA1 SER 237 H -0.14 0.47 -0.12 -0.55 8.46 8.11 2oxmA1 SER 237 HA -0.07 0.08 0.67 -0.75 4.49 4.42 2oxmA1 SER 237 HB2 0.02 -0.04 -0.10 -0.04 3.95 3.79 2oxmA1 SER 237 HB3 0.03 0.07 0.05 -0.04 3.93 4.04 2oxmA1 ASN 238 H 0.01 0.21 0.14 -0.55 8.53 8.35 2oxmA1 ASN 238 HA -0.13 0.20 0.81 -0.75 4.76 4.88 2oxmA1 ASN 238 HB2 -0.04 -0.02 0.04 -0.04 2.88 2.81 2oxmA1 ASN 238 HB3 -0.08 0.02 0.10 -0.04 2.79 2.79 2oxmA1 ASN 238 HD21 -0.12 -0.04 0.05 -0.04 7.03 6.87 2oxmA1 ASN 238 HD22 -0.13 0.01 0.11 -0.04 7.74 7.68 2oxmA1 GLY 239 H -0.16 0.35 0.22 -0.55 8.43 8.30 2oxmA1 GLY 239 HA2 0.08 0.10 0.39 -0.51 4.01 4.07 2oxmA1 GLY 239 HA3 0.09 0.02 0.40 -0.51 4.01 4.01 2oxmA1 LEU 240 H 0.58 0.01 -0.31 -0.55 8.37 8.10 2oxmA1 LEU 240 HA 0.05 0.34 0.85 -0.75 4.35 4.84 2oxmA1 LEU 240 HB2 -0.00 -0.12 -0.15 -0.04 1.64 1.32 2oxmA1 LEU 240 HB3 -0.34 -0.00 -0.26 -0.04 1.64 1.00 2oxmA1 LEU 240 HG 0.11 0.04 -0.31 -0.04 1.64 1.44 2oxmA1 LEU 240 HD13 -0.13 -0.03 -0.25 -0.04 0.93 0.49 2oxmA1 LEU 240 HD23 -0.05 0.05 -0.20 -0.04 0.89 0.65 2oxmA1 VAL 241 H -0.04 0.54 0.29 -0.55 8.24 8.49 2oxmA1 VAL 241 HA 0.13 0.19 0.86 -0.75 4.13 4.56 2oxmA1 VAL 241 HB -0.03 -0.05 0.19 -0.04 2.12 2.18 2oxmA1 VAL 241 HG13 -0.04 -0.04 -0.13 -0.04 0.97 0.72 2oxmA1 VAL 241 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 2oxmA1 PHE 242 H 0.19 1.05 0.40 -0.55 8.34 9.43 2oxmA1 PHE 242 HA -0.06 0.14 0.96 -0.75 4.62 4.91 2oxmA1 PHE 242 HB2 -0.03 0.06 0.03 -0.04 3.15 3.17 2oxmA1 PHE 242 HB3 -0.05 -0.08 -0.10 -0.04 3.06 2.79 2oxmA1 PHE 242 HD2 -0.08 0.02 -0.18 -0.04 7.28 7.00 2oxmA1 PHE 242 HE2 -0.29 0.00 -0.16 -0.04 7.38 6.90 2oxmA1 PHE 242 HZ -0.12 0.01 -0.08 -0.04 7.32 7.10 2oxmA1 LEU 243 H -0.06 0.89 0.33 -0.55 8.37 8.99 2oxmA1 LEU 243 HA -0.11 0.32 1.01 -0.75 4.35 4.82 2oxmA1 LEU 243 HB2 -0.48 -0.02 0.21 -0.04 1.64 1.30 2oxmA1 LEU 243 HB3 -0.70 -0.07 -0.03 -0.04 1.64 0.80 2oxmA1 LEU 243 HG -0.18 0.02 -0.30 -0.04 1.64 1.14 2oxmA1 LEU 243 HD13 -0.36 -0.02 -0.18 -0.04 0.93 0.33 2oxmA1 LEU 243 HD23 -0.21 0.04 -0.15 -0.04 0.89 0.53 2oxmA1 LEU 244 H 0.04 0.78 0.32 -0.55 8.37 8.96 2oxmA1 LEU 244 HA 0.02 0.13 0.55 -0.75 4.35 4.29 2oxmA1 LEU 244 HB2 0.09 -0.04 0.09 -0.04 1.64 1.73 2oxmA1 LEU 244 HB3 0.07 -0.06 -0.30 -0.04 1.64 1.31 2oxmA1 LEU 244 HG 0.05 0.06 -0.33 -0.04 1.64 1.39 2oxmA1 LEU 244 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 2oxmA1 LEU 244 HD23 0.04 0.05 -0.33 -0.04 0.89 0.61 2oxmA1 TRP 245 H 0.20 0.61 0.32 -0.55 7.97 8.56 2oxmA1 TRP 245 HA 0.03 0.26 0.58 -0.75 4.62 4.74 2oxmA1 TRP 245 HB2 0.08 0.20 0.25 -0.04 3.23 3.72 2oxmA1 TRP 245 HB3 -0.10 -0.18 0.09 -0.04 3.23 3.00 2oxmA1 TRP 245 HD1 -0.00 0.07 -0.42 -0.04 7.22 6.83 2oxmA1 TRP 245 HE1 -0.42 0.00 -0.21 -0.04 10.20 9.53 2oxmA1 TRP 245 HE3 -0.28 -0.05 -0.07 -0.04 7.59 7.15 2oxmA1 TRP 245 HZ2 -0.48 -0.07 -0.11 -0.04 7.44 6.75 2oxmA1 TRP 245 HZ3 -0.22 0.02 -0.07 -0.04 7.13 6.82 2oxmA1 TRP 245 HH2 0.09 -0.00 -0.07 -0.04 7.19 7.17 2oxmA1 GLY 246 H 0.23 0.83 0.32 -0.55 8.43 9.25 2oxmA1 GLY 246 HA2 0.15 -0.11 0.47 -0.51 4.01 4.01 2oxmA1 GLY 246 HA3 0.27 0.07 0.80 -0.51 4.01 4.64 2oxmA1 SER 247 H 0.07 0.14 0.14 -0.55 8.46 8.26 2oxmA1 SER 247 HA -0.01 0.14 0.33 -0.75 4.49 4.20 2oxmA1 SER 247 HB2 -0.06 -0.06 0.12 -0.04 3.95 3.91 2oxmA1 SER 247 HB3 -0.19 0.09 -0.00 -0.04 3.93 3.78 2oxmA1 TYR 248 H 0.23 -0.01 -0.30 -0.55 8.29 7.66 2oxmA1 TYR 248 HA 0.03 0.17 0.43 -0.75 4.56 4.44 2oxmA1 TYR 248 HB2 0.06 -0.08 0.08 -0.04 3.06 3.08 2oxmA1 TYR 248 HB3 0.04 0.06 -0.02 -0.04 2.98 3.02 2oxmA1 TYR 248 HD2 0.03 -0.04 0.02 -0.04 7.15 7.12 2oxmA1 TYR 248 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2oxmA1 ALA 249 H 0.20 0.11 -0.26 -0.55 8.40 7.91 2oxmA1 ALA 249 HA 0.09 0.07 0.46 -0.75 4.34 4.21 2oxmA1 ALA 249 HB3 0.14 0.02 -0.24 -0.04 1.41 1.29 2oxmA1 GLN 250 H 0.08 0.39 -0.52 -0.55 8.47 7.88 2oxmA1 GLN 250 HA 0.04 0.03 0.10 -0.75 4.36 3.77 2oxmA1 GLN 250 HB2 0.03 0.11 -0.03 -0.04 2.15 2.22 2oxmA1 GLN 250 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 2oxmA1 GLN 250 HG2 0.06 -0.02 -0.03 -0.04 2.40 2.37 2oxmA1 GLN 250 HG3 0.10 0.03 -0.14 -0.04 2.39 2.34 2oxmA1 GLN 250 HE21 0.09 -0.15 -0.32 -0.04 6.97 6.55 2oxmA1 GLN 250 HE22 0.15 0.07 0.09 -0.04 7.69 7.96 2oxmA1 LYS 251 H 0.03 0.29 -0.74 -0.55 8.42 7.45 2oxmA1 LYS 251 HA -0.01 0.06 0.28 -0.75 4.32 3.90 2oxmA1 LYS 251 HB2 0.04 0.14 0.05 -0.04 1.87 2.06 2oxmA1 LYS 251 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2oxmA1 LYS 251 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.37 2oxmA1 LYS 251 HG3 -0.04 0.11 0.11 -0.04 1.46 1.60 2oxmA1 LYS 251 HD2 0.06 -0.03 0.03 -0.04 1.69 1.71 2oxmA1 LYS 251 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2oxmA1 LYS 251 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.81 2oxmA1 LYS 251 HE3 -0.34 -0.05 -0.04 -0.04 2.99 2.51 2oxmA1 LYS 252 H -0.00 0.42 -0.22 -0.55 8.42 8.06 2oxmA1 LYS 252 HA -0.03 0.07 0.50 -0.75 4.32 4.09 2oxmA1 LYS 252 HB2 -0.08 0.07 -0.06 -0.04 1.87 1.76 2oxmA1 LYS 252 HB3 -0.10 -0.02 0.00 -0.04 1.79 1.64 2oxmA1 LYS 252 HG2 0.01 0.15 0.08 -0.04 1.46 1.66 2oxmA1 LYS 252 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.37 2oxmA1 LYS 252 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2oxmA1 LYS 252 HD3 0.02 -0.07 -0.15 -0.04 1.68 1.43 2oxmA1 LYS 252 HE2 0.05 -0.07 -0.01 -0.04 2.99 2.93 2oxmA1 LYS 252 HE3 0.02 0.02 -0.07 -0.04 2.99 2.91 2oxmA1 GLY 253 H -0.04 0.40 -0.49 -0.55 8.43 7.75 2oxmA1 GLY 253 HA2 -0.11 -0.00 0.15 -0.51 4.01 3.54 2oxmA1 GLY 253 HA3 -0.05 0.14 0.25 -0.51 4.01 3.85 2oxmA1 SER 254 H -0.04 0.20 -0.27 -0.55 8.46 7.80 2oxmA1 SER 254 HA -0.04 0.09 0.38 -0.75 4.49 4.17 2oxmA1 SER 254 HB2 -0.03 0.01 0.02 -0.04 3.95 3.91 2oxmA1 SER 254 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2oxmA1 ALA 255 H -0.07 0.45 -0.35 -0.55 8.40 7.88 2oxmA1 ALA 255 HA -0.05 0.10 0.68 -0.75 4.34 4.32 2oxmA1 ALA 255 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2oxmA1 ILE 256 H -0.13 0.29 -0.19 -0.55 8.25 7.67 2oxmA1 ILE 256 HA -0.14 0.11 0.62 -0.75 4.18 4.01 2oxmA1 ILE 256 HB -0.19 0.08 -0.04 -0.04 1.89 1.70 2oxmA1 ILE 256 HG12 -0.79 0.03 -0.15 -0.04 1.49 0.54 2oxmA1 ILE 256 HG13 -0.39 0.00 -0.20 -0.04 1.21 0.59 2oxmA1 ILE 256 HG23 -0.13 -0.00 -0.31 -0.04 0.93 0.44 2oxmA1 ILE 256 HD13 -0.85 -0.02 -0.19 -0.04 0.88 -0.22 2oxmA1 ASP 257 H 0.05 0.21 0.11 -0.55 8.40 8.22 2oxmA1 ASP 257 HA -0.02 0.11 0.67 -0.75 4.63 4.64 2oxmA1 ASP 257 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 2oxmA1 ASP 257 HB3 0.03 0.06 0.27 -0.04 2.70 3.02 2oxmA1 ARG 258 H -0.03 0.26 0.15 -0.55 8.46 8.29 2oxmA1 ARG 258 HA -0.02 0.11 0.06 -0.75 4.34 3.74 2oxmA1 ARG 258 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.85 2oxmA1 ARG 258 HB3 -0.02 0.00 0.16 -0.04 1.80 1.90 2oxmA1 ARG 258 HG2 -0.03 0.16 0.12 -0.04 1.67 1.88 2oxmA1 ARG 258 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.59 2oxmA1 ARG 258 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2oxmA1 ARG 258 HD3 -0.05 0.01 -0.15 -0.04 3.22 2.99 2oxmA1 LYS 259 H -0.06 -0.14 -0.66 -0.55 8.42 7.01 2oxmA1 LYS 259 HA -0.07 0.20 0.85 -0.75 4.32 4.55 2oxmA1 LYS 259 HB2 -0.07 -0.08 0.05 -0.04 1.87 1.73 2oxmA1 LYS 259 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 2oxmA1 LYS 259 HG2 -0.04 -0.08 -0.14 -0.04 1.46 1.16 2oxmA1 LYS 259 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.35 2oxmA1 LYS 259 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 2oxmA1 LYS 259 HD3 -0.03 0.07 0.04 -0.04 1.68 1.72 2oxmA1 LYS 259 HE2 -0.02 0.04 -0.14 -0.04 2.99 2.83 2oxmA1 LYS 259 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2oxmA1 ARG 260 H -0.13 -0.08 0.05 -0.55 8.46 7.76 2oxmA1 ARG 260 HA -0.24 0.04 0.55 -0.75 4.34 3.93 2oxmA1 ARG 260 HB2 -0.18 -0.09 0.20 -0.04 1.90 1.79 2oxmA1 ARG 260 HB3 -0.30 0.05 0.20 -0.04 1.80 1.71 2oxmA1 ARG 260 HG2 -0.79 -0.04 0.07 -0.04 1.67 0.87 2oxmA1 ARG 260 HG3 -0.27 -0.06 0.16 -0.04 1.67 1.45 2oxmA1 ARG 260 HD2 -0.12 -0.12 0.12 -0.04 3.22 3.05 2oxmA1 ARG 260 HD3 -0.08 0.11 0.16 -0.04 3.22 3.37 2oxmA1 HIS 261 H -0.13 0.49 -0.04 -0.55 8.41 8.19 2oxmA1 HIS 261 HA -0.23 0.14 0.85 -0.75 4.63 4.64 2oxmA1 HIS 261 HB2 0.02 -0.06 -0.18 -0.04 3.26 3.01 2oxmA1 HIS 261 HB3 0.19 0.14 -0.01 -0.04 3.20 3.47 2oxmA1 HIS 261 HD2 -0.02 -0.15 0.03 -0.04 6.97 6.78 2oxmA1 HIS 261 HE1 0.00 0.07 -0.61 -0.04 7.75 7.17 2oxmA1 HIS 262 H 0.18 0.73 0.20 -0.55 8.41 8.98 2oxmA1 HIS 262 HA 0.05 0.17 0.78 -0.75 4.63 4.88 2oxmA1 HIS 262 HB2 0.03 -0.08 0.13 -0.04 3.26 3.30 2oxmA1 HIS 262 HB3 0.01 -0.02 -0.04 -0.04 3.20 3.11 2oxmA1 HIS 262 HD2 0.04 0.05 -0.42 -0.04 6.97 6.60 2oxmA1 HIS 262 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 2oxmA1 VAL 263 H 0.07 0.27 0.13 -0.55 8.24 8.17 2oxmA1 VAL 263 HA 0.12 0.22 0.95 -0.75 4.13 4.66 2oxmA1 VAL 263 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2oxmA1 VAL 263 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 2oxmA1 VAL 263 HG23 -0.00 0.03 -0.28 -0.04 0.95 0.66 2oxmA1 LEU 264 H 0.00 0.97 0.37 -0.55 8.37 9.17 2oxmA1 LEU 264 HA -0.07 0.14 0.88 -0.75 4.35 4.54 2oxmA1 LEU 264 HB2 -0.27 0.07 0.12 -0.04 1.64 1.52 2oxmA1 LEU 264 HB3 -0.90 -0.07 -0.02 -0.04 1.64 0.61 2oxmA1 LEU 264 HG -0.35 0.02 -0.03 -0.04 1.64 1.24 2oxmA1 LEU 264 HD13 -0.06 0.04 -0.25 -0.04 0.93 0.62 2oxmA1 LEU 264 HD23 -0.28 -0.01 -0.13 -0.04 0.89 0.42 2oxmA1 GLN 265 H 0.09 0.25 0.13 -0.55 8.47 8.39 2oxmA1 GLN 265 HA 0.19 0.09 0.90 -0.75 4.36 4.79 2oxmA1 GLN 265 HB2 0.08 0.01 0.03 -0.04 2.15 2.23 2oxmA1 GLN 265 HB3 0.09 -0.01 0.01 -0.04 2.02 2.08 2oxmA1 GLN 265 HG2 0.05 -0.03 -0.30 -0.04 2.40 2.08 2oxmA1 GLN 265 HG3 0.04 0.09 -0.10 -0.04 2.39 2.37 2oxmA1 GLN 265 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2oxmA1 GLN 265 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 2oxmA1 THR 266 H 0.31 0.64 0.24 -0.55 8.28 8.92 2oxmA1 THR 266 HA 0.10 0.09 0.19 -0.75 4.39 4.01 2oxmA1 THR 266 HB 0.12 0.23 -0.16 -0.04 4.32 4.47 2oxmA1 THR 266 HG23 -0.13 0.02 -0.30 -0.04 1.22 0.78 2oxmA1 ALA 267 H -0.01 0.24 -0.04 -0.55 8.40 8.04 2oxmA1 ALA 267 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 2oxmA1 ALA 267 HB3 -0.11 -0.01 -0.19 -0.04 1.41 1.06 2oxmA1 HIS 268 H 0.06 0.01 0.18 -0.55 8.41 8.11 2oxmA1 HIS 268 HA -0.19 0.18 0.28 -0.75 4.63 4.14 2oxmA1 HIS 268 HB2 0.06 0.02 -0.01 -0.04 3.26 3.29 2oxmA1 HIS 268 HB3 -0.05 -0.04 0.17 -0.04 3.20 3.23 2oxmA1 HIS 268 HD2 0.14 0.02 0.11 -0.04 6.97 7.19 2oxmA1 HIS 268 HE1 0.15 -0.01 -0.05 -0.04 7.75 7.80 2oxmA1 PRO 269 HA -1.37 0.07 0.28 -0.51 4.44 2.91 2oxmA1 PRO 269 HB2 -0.95 -0.04 0.04 -0.04 2.28 1.30 2oxmA1 PRO 269 HB3 -1.57 0.07 0.15 -0.04 2.02 0.63 2oxmA1 PRO 269 HG2 -1.83 0.07 0.05 -0.04 2.03 0.28 2oxmA1 PRO 269 HG3 -3.02 0.09 0.06 -0.04 2.03 -0.88 2oxmA1 PRO 269 HD2 -0.95 0.06 0.15 -0.04 3.68 2.90 2oxmA1 PRO 269 HD3 -1.18 0.21 0.17 -0.04 3.65 2.81 2oxmA1 SER 270 H 0.53 0.07 -0.78 -0.55 8.46 7.73 2oxmA1 SER 270 HA 0.01 0.08 0.38 -0.75 4.49 4.21 2oxmA1 SER 270 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 2oxmA1 SER 270 HB3 -0.15 0.00 0.03 -0.04 3.93 3.77 2oxmA1 PRO 271 HA 0.02 0.11 0.42 -0.51 4.44 4.48 2oxmA1 PRO 271 HB2 0.04 0.10 -0.02 -0.04 2.28 2.36 2oxmA1 PRO 271 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 2oxmA1 PRO 271 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 2oxmA1 PRO 271 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 2oxmA1 PRO 271 HD2 0.01 0.00 0.23 -0.04 3.68 3.89 2oxmA1 PRO 271 HD3 -0.01 0.18 0.07 -0.04 3.65 3.85 2oxmA1 LEU 272 H 0.00 0.04 -0.24 -0.55 8.37 7.63 2oxmA1 LEU 272 HA 0.09 0.15 0.52 -0.75 4.35 4.36 2oxmA1 LEU 272 HB2 -0.05 -0.10 -0.00 -0.04 1.64 1.45 2oxmA1 LEU 272 HB3 -0.00 0.05 0.09 -0.04 1.64 1.73 2oxmA1 LEU 272 HG 0.02 -0.04 0.03 -0.04 1.64 1.60 2oxmA1 LEU 272 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 2oxmA1 LEU 272 HD23 0.03 0.03 0.04 -0.04 0.89 0.94 2oxmA1 SER 273 H -0.07 0.51 -0.50 -0.55 8.46 7.85 2oxmA1 SER 273 HA -0.49 0.20 0.86 -0.75 4.49 4.31 2oxmA1 SER 273 HB2 -0.22 -0.11 -0.00 -0.04 3.95 3.58 2oxmA1 SER 273 HB3 -0.15 0.03 -0.18 -0.04 3.93 3.59 2oxmA1 VAL 274 H -0.22 0.76 0.12 -0.55 8.24 8.36 2oxmA1 VAL 274 HA -0.30 -0.04 0.16 -0.75 4.13 3.19 2oxmA1 VAL 274 HB -0.42 0.14 -0.35 -0.04 2.12 1.46 2oxmA1 VAL 274 HG13 -0.17 0.02 -0.13 -0.04 0.97 0.65 2oxmA1 VAL 274 HG23 -1.29 -0.03 -0.10 -0.04 0.95 -0.51 2oxmA1 TYR 275 H 0.03 0.16 -0.27 -0.55 8.29 7.65 2oxmA1 TYR 275 HA 0.01 0.08 0.57 -0.75 4.56 4.47 2oxmA1 TYR 275 HB2 0.02 0.03 0.06 -0.04 3.06 3.12 2oxmA1 TYR 275 HB3 0.04 -0.02 0.07 -0.04 2.98 3.02 2oxmA1 TYR 275 HD2 -0.01 -0.04 -0.16 -0.04 7.15 6.89 2oxmA1 TYR 275 HE2 -0.01 0.03 -0.15 -0.04 6.85 6.68 2oxmA1 ARG 276 H -0.66 1.01 0.08 -0.55 8.46 8.34 2oxmA1 ARG 276 HA -0.11 0.12 0.48 -0.75 4.34 4.07 2oxmA1 ARG 276 HB2 -0.29 -0.13 0.01 -0.04 1.90 1.46 2oxmA1 ARG 276 HB3 -0.14 -0.03 0.13 -0.04 1.80 1.72 2oxmA1 ARG 276 HG2 -0.22 0.04 0.05 -0.04 1.67 1.49 2oxmA1 ARG 276 HG3 -0.83 0.10 0.14 -0.04 1.67 1.04 2oxmA1 ARG 276 HD2 -0.18 -0.01 0.08 -0.04 3.22 3.07 2oxmA1 ARG 276 HD3 -0.12 -0.07 0.05 -0.04 3.22 3.04 2oxmA1 GLY 277 H -0.11 0.16 -0.70 -0.55 8.43 7.23 2oxmA1 GLY 277 HA2 -0.02 0.15 0.17 -0.51 4.01 3.79 2oxmA1 GLY 277 HA3 -0.04 0.03 0.59 -0.51 4.01 4.08 2oxmA1 PHE 278 H -0.09 -0.03 -0.04 -0.55 8.34 7.63 2oxmA1 PHE 278 HA -0.34 -0.01 0.20 -0.75 4.62 3.71 2oxmA1 PHE 278 HB2 -0.50 0.38 -0.09 -0.04 3.15 2.90 2oxmA1 PHE 278 HB3 -0.56 -0.06 0.05 -0.04 3.06 2.45 2oxmA1 PHE 278 HD2 -0.93 0.05 -0.15 -0.04 7.28 6.21 2oxmA1 PHE 278 HE2 -0.97 0.03 -0.16 -0.04 7.38 6.24 2oxmA1 PHE 278 HZ -0.19 0.00 0.01 -0.04 7.32 7.11 2oxmA1 PHE 279 H -0.15 0.31 -0.08 -0.55 8.34 7.87 2oxmA1 PHE 279 HA -0.23 -0.05 0.63 -0.75 4.62 4.22 2oxmA1 PHE 279 HB2 0.02 0.04 0.02 -0.04 3.15 3.19 2oxmA1 PHE 279 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.01 2oxmA1 PHE 279 HD2 0.05 0.00 -0.08 -0.04 7.28 7.20 2oxmA1 PHE 279 HE2 0.14 0.05 -0.07 -0.04 7.38 7.46 2oxmA1 PHE 279 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 2oxmA1 GLY 280 H -0.02 0.04 0.19 -0.55 8.43 8.09 2oxmA1 GLY 280 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 2oxmA1 GLY 280 HA3 0.00 0.21 0.68 -0.51 4.01 4.38 2oxmA1 CYS 281 H -0.24 0.35 -0.07 -0.55 8.50 8.00 2oxmA1 CYS 281 HA -0.02 0.19 0.32 -0.75 4.58 4.31 2oxmA1 CYS 281 HB2 -0.16 -0.02 -0.00 -0.04 2.97 2.74 2oxmA1 CYS 281 HB3 -0.27 0.21 -0.06 -0.04 2.97 2.80 2oxmA1 ARG 282 H -0.10 0.04 -0.09 -0.55 8.46 7.76 2oxmA1 ARG 282 HA 0.01 -0.04 0.27 -0.75 4.34 3.82 2oxmA1 ARG 282 HB2 0.01 0.20 -0.18 -0.04 1.90 1.89 2oxmA1 ARG 282 HB3 0.00 -0.06 0.13 -0.04 1.80 1.83 2oxmA1 ARG 282 HG2 -0.01 -0.11 -0.13 -0.04 1.67 1.38 2oxmA1 ARG 282 HG3 -0.01 0.29 -0.27 -0.04 1.67 1.65 2oxmA1 ARG 282 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 2oxmA1 ARG 282 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2oxmA1 HIS 283 H -0.08 0.04 -0.45 -0.55 8.41 7.38 2oxmA1 HIS 283 HA -0.15 0.17 0.21 -0.75 4.63 4.10 2oxmA1 HIS 283 HB2 -0.41 -0.09 -0.04 -0.04 3.26 2.68 2oxmA1 HIS 283 HB3 -0.39 0.03 -0.17 -0.04 3.20 2.63 2oxmA1 HIS 283 HD2 0.03 -0.03 -0.18 -0.04 6.97 6.75 2oxmA1 HIS 283 HE1 0.04 0.12 -0.17 -0.04 7.75 7.69 2oxmA1 PHE 284 H -0.54 0.02 -0.24 -0.55 8.34 7.02 2oxmA1 PHE 284 HA -0.52 0.12 0.43 -0.75 4.62 3.89 2oxmA1 PHE 284 HB2 -0.49 -0.01 -0.05 -0.04 3.15 2.57 2oxmA1 PHE 284 HB3 -1.48 0.06 -0.03 -0.04 3.06 1.57 2oxmA1 PHE 284 HD2 -1.11 0.01 -0.09 -0.04 7.28 6.04 2oxmA1 PHE 284 HE2 -0.19 0.01 -0.06 -0.04 7.38 7.10 2oxmA1 PHE 284 HZ 0.23 0.00 -0.03 -0.04 7.32 7.48 2oxmA1 SER 285 H 0.03 0.09 -0.21 -0.55 8.46 7.82 2oxmA1 SER 285 HA 0.09 0.05 0.48 -0.75 4.49 4.37 2oxmA1 SER 285 HB2 0.03 0.02 0.01 -0.04 3.95 3.97 2oxmA1 SER 285 HB3 0.03 0.06 0.01 -0.04 3.93 3.99 2oxmA1 LYS 286 H -0.02 0.54 -0.08 -0.55 8.42 8.30 2oxmA1 LYS 286 HA -0.03 0.03 0.44 -0.75 4.32 4.00 2oxmA1 LYS 286 HB2 -0.10 0.05 0.04 -0.04 1.87 1.82 2oxmA1 LYS 286 HB3 -0.09 -0.01 -0.04 -0.04 1.79 1.62 2oxmA1 LYS 286 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 2oxmA1 LYS 286 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 2oxmA1 LYS 286 HD2 -0.05 0.07 -0.12 -0.04 1.69 1.55 2oxmA1 LYS 286 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.50 2oxmA1 LYS 286 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2oxmA1 LYS 286 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 2oxmA1 THR 287 H -0.01 0.26 -0.50 -0.55 8.28 7.49 2oxmA1 THR 287 HA -0.03 0.08 0.48 -0.75 4.39 4.17 2oxmA1 THR 287 HB 0.21 0.19 0.21 -0.04 4.32 4.89 2oxmA1 THR 287 HG23 0.19 -0.02 -0.13 -0.04 1.22 1.23 2oxmA1 ASN 288 H 0.19 0.36 0.04 -0.55 8.53 8.57 2oxmA1 ASN 288 HA 0.04 -0.00 0.40 -0.75 4.76 4.44 2oxmA1 ASN 288 HB2 0.12 0.10 0.18 -0.04 2.88 3.23 2oxmA1 ASN 288 HB3 0.07 -0.00 0.03 -0.04 2.79 2.84 2oxmA1 ASN 288 HD21 0.35 0.07 0.07 -0.04 7.03 7.48 2oxmA1 ASN 288 HD22 0.20 -0.05 0.04 -0.04 7.74 7.89 2oxmA1 GLU 289 H 0.02 0.53 -0.22 -0.55 8.60 8.39 2oxmA1 GLU 289 HA -0.00 -0.03 0.39 -0.75 4.29 3.89 2oxmA1 GLU 289 HB2 -0.02 0.06 0.13 -0.04 2.09 2.21 2oxmA1 GLU 289 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.89 2oxmA1 GLU 289 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 2oxmA1 GLU 289 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2oxmA1 LEU 290 H -0.07 0.46 -0.22 -0.55 8.37 8.00 2oxmA1 LEU 290 HA -0.15 -0.02 0.38 -0.75 4.35 3.80 2oxmA1 LEU 290 HB2 -0.19 0.12 0.14 -0.04 1.64 1.67 2oxmA1 LEU 290 HB3 -0.55 -0.03 0.02 -0.04 1.64 1.04 2oxmA1 LEU 290 HG -0.14 0.19 0.12 -0.04 1.64 1.77 2oxmA1 LEU 290 HD13 -0.23 -0.04 -0.06 -0.04 0.93 0.57 2oxmA1 LEU 290 HD23 -0.21 -0.03 -0.02 -0.04 0.89 0.59 2oxmA1 LEU 291 H -0.04 0.38 -0.30 -0.55 8.37 7.86 2oxmA1 LEU 291 HA -0.03 0.13 0.53 -0.75 4.35 4.22 2oxmA1 LEU 291 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.57 2oxmA1 LEU 291 HB3 -0.03 0.06 -0.33 -0.04 1.64 1.30 2oxmA1 LEU 291 HG -0.02 0.01 -0.15 -0.04 1.64 1.44 2oxmA1 LEU 291 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 2oxmA1 LEU 291 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.86 2oxmA1 GLN 292 H -0.02 0.53 -0.03 -0.55 8.47 8.40 2oxmA1 GLN 292 HA -0.01 0.32 0.52 -0.75 4.36 4.43 2oxmA1 GLN 292 HB2 -0.01 0.04 0.14 -0.04 2.15 2.27 2oxmA1 GLN 292 HB3 -0.00 -0.07 0.01 -0.04 2.02 1.92 2oxmA1 GLN 292 HG2 -0.01 0.05 0.02 -0.04 2.40 2.42 2oxmA1 GLN 292 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 2oxmA1 GLN 292 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 2oxmA1 GLN 292 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2oxmA1 LYS 293 H -0.03 0.45 0.01 -0.55 8.42 8.30 2oxmA1 LYS 293 HA -0.01 -0.02 0.43 -0.75 4.32 3.97 2oxmA1 LYS 293 HB2 -0.04 0.13 0.06 -0.04 1.87 1.98 2oxmA1 LYS 293 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.77 2oxmA1 LYS 293 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.41 2oxmA1 LYS 293 HG3 -0.02 0.14 0.09 -0.04 1.46 1.62 2oxmA1 LYS 293 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.59 2oxmA1 LYS 293 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2oxmA1 LYS 293 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 2oxmA1 LYS 293 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2oxmA1 SER 294 H -0.02 0.15 -1.24 -0.55 8.46 6.80 2oxmA1 SER 294 HA 0.00 0.09 0.67 -0.75 4.49 4.49 2oxmA1 SER 294 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 2oxmA1 SER 294 HB3 -0.00 0.16 0.12 -0.04 3.93 4.17 2oxmA1 GLY 295 H -0.01 0.50 -0.19 -0.55 8.43 8.19 2oxmA1 GLY 295 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 2oxmA1 GLY 295 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 2oxmA1 LYS 296 H -0.01 0.21 -0.92 -0.55 8.42 7.15 2oxmA1 LYS 296 HA -0.01 -0.04 0.46 -0.75 4.32 3.98 2oxmA1 LYS 296 HB2 -0.01 0.15 0.08 -0.04 1.87 2.05 2oxmA1 LYS 296 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.76 2oxmA1 LYS 296 HG2 -0.00 -0.07 0.09 -0.04 1.46 1.44 2oxmA1 LYS 296 HG3 0.00 0.08 0.10 -0.04 1.46 1.60 2oxmA1 LYS 296 HD2 0.02 0.02 0.11 -0.04 1.69 1.79 2oxmA1 LYS 296 HD3 0.00 -0.04 0.09 -0.04 1.68 1.69 2oxmA1 LYS 296 HE2 0.00 -0.05 0.07 -0.04 2.99 2.97 2oxmA1 LYS 296 HE3 0.01 -0.05 0.06 -0.04 2.99 2.97 2oxmA1 LYS 297 H -0.02 0.09 0.13 -0.55 8.42 8.07 2oxmA1 LYS 297 HA -0.02 0.11 0.54 -0.75 4.32 4.20 2oxmA1 LYS 297 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 2oxmA1 LYS 297 HB3 -0.04 0.02 0.00 -0.04 1.79 1.73 2oxmA1 LYS 297 HG2 -0.03 0.06 0.05 -0.04 1.46 1.51 2oxmA1 LYS 297 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 2oxmA1 LYS 297 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 2oxmA1 LYS 297 HD3 -0.03 0.03 0.00 -0.04 1.68 1.64 2oxmA1 LYS 297 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2oxmA1 LYS 297 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 2oxmA1 PRO 298 HA -0.05 0.03 0.50 -0.51 4.44 4.41 2oxmA1 PRO 298 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.15 2oxmA1 PRO 298 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2oxmA1 PRO 298 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 2oxmA1 PRO 298 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 2oxmA1 PRO 298 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2oxmA1 PRO 298 HD3 -0.01 0.22 0.13 -0.04 3.65 3.95 2oxmA1 ILE 299 H -0.20 0.07 0.09 -0.55 8.25 7.67 2oxmA1 ILE 299 HA -0.38 0.15 0.53 -0.75 4.18 3.73 2oxmA1 ILE 299 HB -1.15 -0.09 0.06 -0.04 1.89 0.67 2oxmA1 ILE 299 HG12 -0.27 0.05 -0.03 -0.04 1.49 1.20 2oxmA1 ILE 299 HG13 -0.50 -0.06 -0.10 -0.04 1.21 0.51 2oxmA1 ILE 299 HG23 -1.80 -0.02 -0.27 -0.04 0.93 -1.19 2oxmA1 ILE 299 HD13 -0.27 0.03 -0.21 -0.04 0.88 0.40 2oxmA1 ASP 300 H -0.26 0.26 0.10 -0.55 8.40 7.96 2oxmA1 ASP 300 HA -0.09 0.07 0.73 -0.75 4.63 4.59 2oxmA1 ASP 300 HB2 -0.04 0.12 0.06 -0.04 2.71 2.81 2oxmA1 ASP 300 HB3 -0.03 0.06 0.20 -0.04 2.70 2.89 2oxmA1 TRP 301 H 0.06 0.24 -0.01 -0.55 7.97 7.71 2oxmA1 TRP 301 HA -0.04 0.13 0.19 -0.75 4.62 4.14 2oxmA1 TRP 301 HB2 -0.08 -0.01 -0.03 -0.04 3.23 3.07 2oxmA1 TRP 301 HB3 -0.23 0.01 -0.03 -0.04 3.23 2.93 2oxmA1 TRP 301 HD1 -0.06 -0.01 -0.01 -0.04 7.22 7.10 2oxmA1 TRP 301 HE1 -0.05 0.09 0.02 -0.04 10.20 10.22 2oxmA1 TRP 301 HE3 -2.57 0.01 -0.09 -0.04 7.59 4.90 2oxmA1 TRP 301 HZ2 -0.13 0.04 -0.01 -0.04 7.44 7.30 2oxmA1 TRP 301 HZ3 -1.05 -0.01 -0.11 -0.04 7.13 5.92 2oxmA1 TRP 301 HH2 -0.25 0.01 -0.11 -0.04 7.19 6.79 2oxmA1 LYS 302 H 0.33 0.05 -0.29 -0.55 8.42 7.96 2oxmA1 LYS 302 HA 0.51 0.13 0.43 -0.75 4.32 4.63 2oxmA1 LYS 302 HB2 0.28 -0.07 -0.04 -0.04 1.87 2.00 2oxmA1 LYS 302 HB3 0.17 0.01 -0.08 -0.04 1.79 1.86 2oxmA1 LYS 302 HG2 0.07 0.01 0.02 -0.04 1.46 1.53 2oxmA1 LYS 302 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 2oxmA1 LYS 302 HD2 0.06 -0.02 -0.11 -0.04 1.69 1.58 2oxmA1 LYS 302 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 2oxmA1 LYS 302 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2oxmA1 LYS 302 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.93 2oxmA1 GLU 303 H 0.27 0.28 -0.61 -0.55 8.60 8.00 2oxmA1 GLU 303 HA 0.14 0.07 0.34 -0.75 4.29 4.08 2oxmA1 GLU 303 HB2 0.10 -0.11 0.04 -0.04 2.09 2.09 2oxmA1 GLU 303 HB3 0.16 0.22 0.18 -0.04 1.99 2.51 2oxmA1 GLU 303 HG2 0.11 -0.00 0.00 -0.04 2.34 2.41 2oxmA1 GLU 303 HG3 0.08 -0.03 -0.00 -0.04 2.34 2.35 2oxmA1 LEU 304 H 0.16 0.46 0.13 -0.55 8.37 8.58 2oxmA1 LEU 304 HA 0.10 0.08 0.69 -0.75 4.35 4.47 2oxmA1 LEU 304 HB2 0.13 0.12 -0.01 -0.04 1.64 1.83 2oxmA1 LEU 304 HB3 0.10 0.03 0.03 -0.04 1.64 1.76 2oxmA1 LEU 304 HG 0.38 0.09 -0.52 -0.04 1.64 1.55 2oxmA1 LEU 304 HD13 0.32 -0.01 -0.06 -0.04 0.93 1.13 2oxmA1 LEU 304 HD23 -0.80 -0.01 -0.06 -0.04 0.89 -0.02