============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 7 1.000 0.052 45.645 6.975 -99.200 -91.000 HIS 24 0.900 -12.264 76.383 -6.552 -99.200 -91.000 PHE 26 1.000 -9.918 67.814 -4.279 -99.200 -91.000 TYR 38 0.840 10.678 42.383 -0.970 -99.200 -91.000 PHE 45 1.000 -3.201 57.541 -5.207 -99.200 -91.000 PHE 66 1.000 0.430 48.423 2.498 -99.200 -91.000 TYR 69 0.840 8.526 50.716 11.211 -99.200 -91.000 HIS 72 0.900 17.825 47.863 13.352 -99.200 -91.000 HIS 76 0.900 11.163 51.117 18.560 -99.200 -91.000 PHE 78 1.000 -0.018 53.827 15.906 -99.200 -91.000 PHE 79 1.000 2.892 54.571 11.009 -99.200 -91.000 TYR 87 0.840 -2.730 54.023 10.656 -99.200 -91.000 PHE 94 1.000 -0.734 75.169 9.502 -99.200 -91.000 PHE 95 1.000 -0.065 73.101 0.605 -99.200 -91.000 TYR 101 0.840 -4.184 70.707 0.486 -99.200 -91.000 PHE 109 1.000 -5.226 44.813 6.205 -99.200 -91.000 PHE 125 1.000 -4.747 75.990 -0.248 -99.200 -91.000 HIS 134 0.900 -3.730 72.895 -11.077 -99.200 -91.000 TYR 138 0.840 2.958 64.183 -12.136 -99.200 -91.000 TYR 140 0.840 6.522 64.234 -2.550 -99.200 -91.000 HIS 143 0.900 14.051 61.702 -0.687 -99.200 -91.000 TYR 146 0.840 12.816 62.251 15.486 -99.200 -91.000 PHE 160 1.000 5.596 65.037 7.282 -99.200 -91.000 HIS 164 0.900 4.707 69.858 -2.585 -99.200 -91.000 HIS 176 0.900 2.910 67.651 4.871 -99.200 -91.000 TYR 177 0.840 3.227 71.541 12.600 -99.200 -91.000 HIS 194 0.900 10.041 55.135 14.118 -99.200 -91.000 TYR 195 0.840 15.115 60.979 11.482 -99.200 -91.000 HIS 212 0.900 -3.051 59.528 -15.317 -99.200 -91.000 PHE 218 1.000 10.680 50.922 -4.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxfA1 SER 2 HA -0.04 0.01 0.17 -0.75 4.49 3.87 1oxfA1 LYS 3 H -0.03 0.13 0.09 -0.55 8.42 8.05 1oxfA1 LYS 3 HA -0.02 -0.04 0.48 -0.75 4.32 3.98 1oxfA1 GLY 4 H -0.01 0.05 0.15 -0.55 8.43 8.07 1oxfA1 GLY 4 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 1oxfA1 GLY 4 HA3 0.07 0.49 0.59 -0.51 4.01 4.65 1oxfA1 GLU 5 H 0.02 0.42 -0.74 -0.55 8.60 7.75 1oxfA1 GLU 5 HA 0.13 0.08 0.32 -0.75 4.29 4.06 1oxfA1 GLU 6 H 0.02 0.16 -0.15 -0.55 8.60 8.09 1oxfA1 GLU 6 HA 0.02 0.06 0.36 -0.75 4.29 3.98 1oxfA1 LEU 7 H -0.02 0.27 -0.50 -0.55 8.37 7.57 1oxfA1 LEU 7 HA -0.25 0.03 0.41 -0.75 4.35 3.78 1oxfA1 LEU 7 HB2 -0.35 0.26 0.03 -0.04 1.64 1.54 1oxfA1 LEU 7 HB3 -0.91 -0.01 0.08 -0.04 1.64 0.76 1oxfA1 LEU 7 HG -0.44 -0.02 0.01 -0.04 1.64 1.14 1oxfA1 LEU 7 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.72 1oxfA1 LEU 7 HD23 -0.42 0.02 -0.04 -0.04 0.89 0.41 1oxfA1 PHE 8 H 0.17 0.49 -0.45 -0.55 8.34 7.99 1oxfA1 PHE 8 HA 0.14 0.21 0.91 -0.75 4.62 5.12 1oxfA1 PHE 8 HB2 0.02 0.12 0.07 -0.04 3.15 3.32 1oxfA1 PHE 8 HB3 0.06 -0.11 0.15 -0.04 3.06 3.12 1oxfA1 PHE 8 HD2 -0.10 0.07 -0.04 -0.04 7.28 7.17 1oxfA1 PHE 8 HE2 -0.51 -0.02 -0.12 -0.04 7.38 6.70 1oxfA1 PHE 8 HZ -0.10 -0.05 -0.14 -0.04 7.32 6.99 1oxfA1 THR 9 H 0.07 0.31 -0.15 -0.55 8.28 7.96 1oxfA1 THR 9 HA 0.09 0.04 0.41 -0.75 4.39 4.18 1oxfA1 THR 9 HB 0.04 -0.06 0.03 -0.04 4.32 4.30 1oxfA1 THR 9 HG23 0.04 -0.01 0.05 -0.04 1.22 1.26 1oxfA1 GLY 10 H 0.08 0.11 -0.28 -0.55 8.43 7.79 1oxfA1 GLY 10 HA2 0.10 0.18 0.91 -0.51 4.01 4.69 1oxfA1 GLY 10 HA3 0.07 -0.02 0.32 -0.51 4.01 3.87 1oxfA1 VAL 11 H 0.08 0.08 0.15 -0.55 8.24 8.00 1oxfA1 VAL 11 HA 0.12 0.24 0.77 -0.75 4.13 4.51 1oxfA1 VAL 11 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 1oxfA1 VAL 11 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1oxfA1 VAL 11 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.95 1oxfA1 VAL 12 H 0.13 0.73 0.45 -0.55 8.24 9.01 1oxfA1 VAL 12 HA 0.10 0.23 1.11 -0.75 4.13 4.82 1oxfA1 VAL 12 HB 0.50 -0.07 0.20 -0.04 2.12 2.71 1oxfA1 VAL 12 HG13 0.26 0.07 -0.02 -0.04 0.97 1.23 1oxfA1 VAL 12 HG23 0.14 0.03 -0.06 -0.04 0.95 1.02 1oxfA1 PRO 13 HA -0.03 0.17 0.79 -0.51 4.44 4.86 1oxfA1 PRO 13 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1oxfA1 PRO 13 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1oxfA1 PRO 13 HG2 0.06 0.02 0.12 -0.04 2.03 2.19 1oxfA1 PRO 13 HG3 0.03 -0.04 0.05 -0.04 2.03 2.03 1oxfA1 PRO 13 HD2 0.09 0.24 0.39 -0.04 3.68 4.36 1oxfA1 PRO 13 HD3 0.04 0.10 0.23 -0.04 3.65 3.97 1oxfA1 ILE 14 H -0.07 0.67 0.44 -0.55 8.25 8.74 1oxfA1 ILE 14 HA -0.01 0.33 1.10 -0.75 4.18 4.85 1oxfA1 ILE 14 HB -0.13 -0.13 -0.22 -0.04 1.89 1.37 1oxfA1 ILE 14 HG12 0.02 0.05 -0.16 -0.04 1.49 1.36 1oxfA1 ILE 14 HG13 -0.22 0.03 -0.38 -0.04 1.21 0.60 1oxfA1 ILE 14 HG23 -0.01 0.01 -0.29 -0.04 0.93 0.61 1oxfA1 ILE 14 HD13 -0.70 -0.01 -0.32 -0.04 0.88 -0.18 1oxfA1 LEU 15 H -0.02 0.72 0.35 -0.55 8.37 8.87 1oxfA1 LEU 15 HA -0.04 0.26 1.05 -0.75 4.35 4.87 1oxfA1 LEU 15 HB2 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1oxfA1 LEU 15 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 1oxfA1 LEU 15 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 1oxfA1 LEU 15 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1oxfA1 LEU 15 HD23 -0.02 0.03 0.14 -0.04 0.89 1.01 1oxfA1 VAL 16 H -0.01 0.66 0.39 -0.55 8.24 8.74 1oxfA1 VAL 16 HA 0.06 0.28 1.14 -0.75 4.13 4.85 1oxfA1 VAL 16 HB 0.25 -0.17 0.06 -0.04 2.12 2.22 1oxfA1 VAL 16 HG13 0.21 0.01 -0.11 -0.04 0.97 1.04 1oxfA1 VAL 16 HG23 0.16 0.01 -0.23 -0.04 0.95 0.85 1oxfA1 GLU 17 H 0.05 0.80 0.44 -0.55 8.60 9.34 1oxfA1 GLU 17 HA 0.05 0.19 1.09 -0.75 4.29 4.87 1oxfA1 GLU 17 HB2 0.01 -0.05 0.21 -0.04 2.09 2.23 1oxfA1 GLU 17 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 1oxfA1 GLU 17 HG2 0.02 -0.04 -0.34 -0.04 2.34 1.94 1oxfA1 GLU 17 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 1oxfA1 LEU 18 H 0.04 0.75 0.40 -0.55 8.37 9.01 1oxfA1 LEU 18 HA -0.02 0.32 1.14 -0.75 4.35 5.03 1oxfA1 LEU 18 HB2 0.03 0.04 -0.19 -0.04 1.64 1.48 1oxfA1 LEU 18 HB3 0.04 -0.07 0.04 -0.04 1.64 1.60 1oxfA1 LEU 18 HG -0.08 0.06 -0.25 -0.04 1.64 1.33 1oxfA1 LEU 18 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.64 1oxfA1 LEU 18 HD23 -0.16 -0.02 -0.57 -0.04 0.89 0.09 1oxfA1 ASP 19 H -0.10 0.66 0.33 -0.55 8.40 8.75 1oxfA1 ASP 19 HA -0.20 0.15 1.08 -0.75 4.63 4.91 1oxfA1 ASP 19 HB2 -0.09 0.03 0.30 -0.04 2.71 2.91 1oxfA1 ASP 19 HB3 -0.12 0.01 0.11 -0.04 2.70 2.67 1oxfA1 GLY 20 H -0.72 0.79 0.38 -0.55 8.43 8.34 1oxfA1 GLY 20 HA2 -0.39 0.39 1.18 -0.51 4.01 4.68 1oxfA1 GLY 20 HA3 -1.25 -0.07 0.25 -0.51 4.01 2.43 1oxfA1 ASP 21 H -0.16 0.30 0.09 -0.55 8.40 8.08 1oxfA1 ASP 21 HA 0.03 0.23 0.40 -0.75 4.63 4.54 1oxfA1 ASP 21 HB2 -0.06 0.12 -0.12 -0.04 2.71 2.61 1oxfA1 ASP 21 HB3 -0.05 0.02 0.11 -0.04 2.70 2.74 1oxfA1 VAL 22 H 0.15 0.71 0.08 -0.55 8.24 8.63 1oxfA1 VAL 22 HA 0.07 0.15 1.09 -0.75 4.13 4.68 1oxfA1 VAL 22 HB -0.04 0.11 0.04 -0.04 2.12 2.18 1oxfA1 VAL 22 HG13 -0.35 -0.02 -0.21 -0.04 0.97 0.36 1oxfA1 VAL 22 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 1oxfA1 ASN 23 H 0.07 0.65 0.21 -0.55 8.53 8.91 1oxfA1 ASN 23 HA -0.02 -0.01 0.40 -0.75 4.76 4.37 1oxfA1 ASN 23 HB2 -0.27 0.12 -0.32 -0.04 2.88 2.37 1oxfA1 ASN 23 HB3 -0.26 0.06 0.26 -0.04 2.79 2.81 1oxfA1 ASN 23 HD21 0.09 0.42 0.11 -0.04 7.03 7.61 1oxfA1 ASN 23 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 1oxfA1 GLY 24 H -0.02 0.09 -0.34 -0.55 8.43 7.62 1oxfA1 GLY 24 HA2 0.02 -0.00 0.24 -0.51 4.01 3.76 1oxfA1 GLY 24 HA3 0.02 0.12 0.42 -0.51 4.01 4.05 1oxfA1 HIS 25 H -0.13 0.62 -0.60 -0.55 8.41 7.76 1oxfA1 HIS 25 HA 0.05 0.07 0.62 -0.75 4.63 4.61 1oxfA1 HIS 25 HB2 0.04 -0.05 0.19 -0.04 3.26 3.41 1oxfA1 HIS 25 HB3 0.04 0.05 0.05 -0.04 3.20 3.29 1oxfA1 HIS 25 HD2 0.03 -0.06 -0.14 -0.04 6.97 6.76 1oxfA1 HIS 25 HE1 0.00 -0.05 0.04 -0.04 7.75 7.70 1oxfA1 LYS 26 H 0.13 0.18 0.26 -0.55 8.42 8.42 1oxfA1 LYS 26 HA 0.06 0.19 0.75 -0.75 4.32 4.56 1oxfA1 LYS 26 HB2 0.05 -0.04 0.14 -0.04 1.87 1.98 1oxfA1 LYS 26 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1oxfA1 LYS 26 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 1oxfA1 LYS 26 HG3 0.05 0.10 0.09 -0.04 1.46 1.66 1oxfA1 LYS 26 HD2 0.01 -0.02 0.05 -0.04 1.69 1.70 1oxfA1 LYS 26 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1oxfA1 LYS 26 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1oxfA1 LYS 26 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1oxfA1 PHE 27 H -0.25 0.61 0.34 -0.55 8.34 8.49 1oxfA1 PHE 27 HA 0.00 0.09 0.51 -0.75 4.62 4.47 1oxfA1 PHE 27 HB2 -0.00 -0.04 0.02 -0.04 3.15 3.08 1oxfA1 PHE 27 HB3 -0.00 0.20 -0.19 -0.04 3.06 3.02 1oxfA1 PHE 27 HD2 -0.02 0.13 -0.36 -0.04 7.28 6.98 1oxfA1 PHE 27 HE2 -0.11 -0.03 -0.25 -0.04 7.38 6.95 1oxfA1 PHE 27 HZ -0.24 -0.01 -0.22 -0.04 7.32 6.81 1oxfA1 SER 28 H 0.15 0.16 0.21 -0.55 8.46 8.43 1oxfA1 SER 28 HA -0.09 0.35 1.09 -0.75 4.49 5.09 1oxfA1 SER 28 HB2 0.03 -0.09 0.02 -0.04 3.95 3.87 1oxfA1 SER 28 HB3 0.01 0.08 0.10 -0.04 3.93 4.08 1oxfA1 VAL 29 H 0.04 0.71 0.41 -0.55 8.24 8.85 1oxfA1 VAL 29 HA 0.13 0.25 1.12 -0.75 4.13 4.87 1oxfA1 VAL 29 HB 0.12 -0.05 -0.01 -0.04 2.12 2.14 1oxfA1 VAL 29 HG13 0.20 0.01 -0.29 -0.04 0.97 0.85 1oxfA1 VAL 29 HG23 0.22 -0.02 -0.30 -0.04 0.95 0.81 1oxfA1 SER 30 H 0.12 0.55 0.44 -0.55 8.46 9.02 1oxfA1 SER 30 HA 0.09 0.32 1.14 -0.75 4.49 5.29 1oxfA1 SER 30 HB2 0.03 0.07 0.18 -0.04 3.95 4.19 1oxfA1 SER 30 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 1oxfA1 GLY 31 H 0.04 0.72 0.48 -0.55 8.43 9.13 1oxfA1 GLY 31 HA2 -0.26 0.32 1.13 -0.51 4.01 4.69 1oxfA1 GLY 31 HA3 -0.40 -0.02 0.30 -0.51 4.01 3.38 1oxfA1 GLU 32 H -0.33 0.53 0.41 -0.55 8.60 8.67 1oxfA1 GLU 32 HA -0.13 0.37 1.01 -0.75 4.29 4.79 1oxfA1 GLU 32 HB2 -0.10 -0.05 0.13 -0.04 2.09 2.03 1oxfA1 GLU 32 HB3 -0.08 0.02 0.16 -0.04 1.99 2.05 1oxfA1 GLU 32 HG2 -0.06 0.10 0.12 -0.04 2.34 2.46 1oxfA1 GLU 32 HG3 -0.07 -0.09 -0.32 -0.04 2.34 1.82 1oxfA1 GLY 33 H -0.11 0.52 0.43 -0.55 8.43 8.72 1oxfA1 GLY 33 HA2 -0.11 -0.03 0.45 -0.51 4.01 3.80 1oxfA1 GLY 33 HA3 -0.16 0.28 0.84 -0.51 4.01 4.46 1oxfA1 GLU 34 H -0.15 0.56 0.43 -0.55 8.60 8.90 1oxfA1 GLU 34 HA -0.15 0.25 0.98 -0.75 4.29 4.61 1oxfA1 GLU 34 HB2 -0.06 0.02 -0.04 -0.04 2.09 1.96 1oxfA1 GLU 34 HB3 -0.06 -0.00 -0.17 -0.04 1.99 1.72 1oxfA1 GLU 34 HG2 -0.08 -0.05 0.00 -0.04 2.34 2.18 1oxfA1 GLU 34 HG3 -0.08 -0.01 -0.13 -0.04 2.34 2.09 1oxfA1 GLY 35 H -0.25 0.66 0.40 -0.55 8.43 8.70 1oxfA1 GLY 35 HA2 -0.38 0.29 1.09 -0.51 4.01 4.50 1oxfA1 GLY 35 HA3 -1.41 0.03 0.35 -0.51 4.01 2.47 1oxfA1 ASP 36 H 0.03 0.81 0.17 -0.55 8.40 8.86 1oxfA1 ASP 36 HA 0.22 0.28 0.82 -0.75 4.63 5.19 1oxfA1 ASP 36 HB2 0.11 0.01 -0.09 -0.04 2.71 2.70 1oxfA1 ASP 36 HB3 0.23 -0.08 0.22 -0.04 2.70 3.03 1oxfA1 ALA 37 H 0.41 0.36 0.05 -0.55 8.40 8.67 1oxfA1 ALA 37 HA 0.23 0.25 0.33 -0.75 4.34 4.40 1oxfA1 ALA 37 HB3 0.19 0.08 0.07 -0.04 1.41 1.70 1oxfA1 THR 38 H 0.10 0.15 -0.30 -0.55 8.28 7.69 1oxfA1 THR 38 HA -0.10 0.08 0.40 -0.75 4.39 4.02 1oxfA1 THR 38 HB -0.36 -0.05 0.03 -0.04 4.32 3.89 1oxfA1 THR 38 HG23 -0.51 -0.01 -0.02 -0.04 1.22 0.63 1oxfA1 TYR 39 H 0.12 0.30 -0.26 -0.55 8.29 7.91 1oxfA1 TYR 39 HA 0.10 0.17 0.82 -0.75 4.56 4.90 1oxfA1 TYR 39 HB2 0.14 0.01 0.06 -0.04 3.06 3.24 1oxfA1 TYR 39 HB3 0.16 -0.02 0.13 -0.04 2.98 3.21 1oxfA1 TYR 39 HD2 0.08 0.01 -0.02 -0.04 7.15 7.18 1oxfA1 TYR 39 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.82 1oxfA1 GLY 40 H 0.14 0.24 -0.27 -0.55 8.43 7.99 1oxfA1 GLY 40 HA2 0.14 0.38 0.35 -0.51 4.01 4.37 1oxfA1 GLY 40 HA3 0.14 0.10 0.53 -0.51 4.01 4.26 1oxfA1 LYS 41 H 0.18 0.28 -0.21 -0.55 8.42 8.12 1oxfA1 LYS 41 HA -0.28 0.36 0.93 -0.75 4.32 4.58 1oxfA1 LYS 41 HB2 0.25 0.05 -0.05 -0.04 1.87 2.08 1oxfA1 LYS 41 HB3 0.10 -0.11 0.08 -0.04 1.79 1.81 1oxfA1 LYS 41 HG2 -0.21 -0.03 -0.30 -0.04 1.46 0.88 1oxfA1 LYS 41 HG3 -0.78 0.09 -0.01 -0.04 1.46 0.72 1oxfA1 LYS 41 HD2 0.26 -0.00 -0.05 -0.04 1.69 1.86 1oxfA1 LYS 41 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.52 1oxfA1 LYS 41 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 1oxfA1 LYS 41 HE3 0.19 0.03 -0.07 -0.04 2.99 3.09 1oxfA1 LEU 42 H -0.34 0.73 0.38 -0.55 8.37 8.59 1oxfA1 LEU 42 HA -0.23 0.22 0.99 -0.75 4.35 4.57 1oxfA1 LEU 42 HB2 -0.13 -0.08 0.02 -0.04 1.64 1.40 1oxfA1 LEU 42 HB3 -0.13 0.01 -0.16 -0.04 1.64 1.31 1oxfA1 LEU 42 HG -0.04 0.02 -0.44 -0.04 1.64 1.14 1oxfA1 LEU 42 HD13 0.02 0.00 -0.30 -0.04 0.93 0.61 1oxfA1 LEU 42 HD23 -0.28 0.01 -0.12 -0.04 0.89 0.46 1oxfA1 THR 43 H -0.18 0.63 0.28 -0.55 8.28 8.47 1oxfA1 THR 43 HA -0.11 0.25 1.04 -0.75 4.39 4.81 1oxfA1 THR 43 HB -0.07 -0.01 0.07 -0.04 4.32 4.27 1oxfA1 THR 43 HG23 -0.10 -0.01 -0.15 -0.04 1.22 0.92 1oxfA1 LEU 44 H -0.07 0.70 0.34 -0.55 8.37 8.80 1oxfA1 LEU 44 HA -0.20 0.24 1.00 -0.75 4.35 4.65 1oxfA1 LEU 44 HB2 -0.06 -0.03 -0.11 -0.04 1.64 1.40 1oxfA1 LEU 44 HB3 -0.67 -0.02 -0.17 -0.04 1.64 0.75 1oxfA1 LEU 44 HG -0.15 -0.03 -0.69 -0.04 1.64 0.73 1oxfA1 LEU 44 HD13 0.07 0.01 -0.31 -0.04 0.93 0.66 1oxfA1 LEU 44 HD23 -0.23 -0.01 -0.43 -0.04 0.89 0.18 1oxfA1 LYS 45 H -0.31 0.67 0.41 -0.55 8.42 8.63 1oxfA1 LYS 45 HA -0.00 0.21 1.13 -0.75 4.32 4.91 1oxfA1 LYS 45 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 1oxfA1 LYS 45 HB3 -0.10 0.00 0.19 -0.04 1.79 1.85 1oxfA1 LYS 45 HG2 0.02 0.03 -0.31 -0.04 1.46 1.16 1oxfA1 LYS 45 HG3 0.10 -0.02 -0.05 -0.04 1.46 1.46 1oxfA1 LYS 45 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1oxfA1 LYS 45 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.54 1oxfA1 LYS 45 HE2 -0.07 0.02 -0.13 -0.04 2.99 2.77 1oxfA1 LYS 45 HE3 -0.22 -0.02 -0.07 -0.04 2.99 2.64 1oxfA1 PHE 46 H 0.25 0.72 0.38 -0.55 8.34 9.14 1oxfA1 PHE 46 HA 0.04 0.32 1.21 -0.75 4.62 5.44 1oxfA1 PHE 46 HB2 0.06 -0.07 0.07 -0.04 3.15 3.17 1oxfA1 PHE 46 HB3 0.06 0.00 -0.08 -0.04 3.06 3.00 1oxfA1 PHE 46 HD2 0.03 0.09 -0.24 -0.04 7.28 7.12 1oxfA1 PHE 46 HE2 0.00 0.04 -0.22 -0.04 7.38 7.16 1oxfA1 PHE 46 HZ -0.01 0.10 -0.23 -0.04 7.32 7.14 1oxfA1 ILE 47 H 0.17 0.71 0.43 -0.55 8.25 9.02 1oxfA1 ILE 47 HA 0.17 0.27 1.06 -0.75 4.18 4.92 1oxfA1 ILE 47 HB 0.06 -0.05 0.10 -0.04 1.89 1.97 1oxfA1 ILE 47 HG12 0.05 0.05 -0.15 -0.04 1.49 1.40 1oxfA1 ILE 47 HG13 0.05 -0.06 -0.48 -0.04 1.21 0.68 1oxfA1 ILE 47 HG23 0.05 0.00 -0.23 -0.04 0.93 0.72 1oxfA1 ILE 47 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1oxfA1 CYS 48 H 0.11 0.72 0.29 -0.55 8.50 9.06 1oxfA1 CYS 48 HA 0.12 0.18 0.94 -0.75 4.58 5.07 1oxfA1 CYS 48 HB2 0.07 -0.05 0.07 -0.04 2.97 3.02 1oxfA1 CYS 48 HB3 0.06 0.14 0.31 -0.04 2.97 3.44 1oxfA1 THR 49 H 0.08 0.36 0.15 -0.55 8.28 8.32 1oxfA1 THR 49 HA 0.04 0.16 0.63 -0.75 4.39 4.47 1oxfA1 THR 49 HB 0.03 0.01 0.15 -0.04 4.32 4.47 1oxfA1 THR 49 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 1oxfA1 THR 50 H 0.07 0.11 -0.30 -0.55 8.28 7.62 1oxfA1 THR 50 HA 0.04 0.23 0.89 -0.75 4.39 4.79 1oxfA1 THR 50 HB 0.06 0.09 0.15 -0.04 4.32 4.59 1oxfA1 THR 50 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1oxfA1 GLY 51 H 0.04 0.25 -0.17 -0.55 8.43 8.01 1oxfA1 GLY 51 HA2 0.01 0.01 0.28 -0.51 4.01 3.81 1oxfA1 GLY 51 HA3 0.01 0.19 0.99 -0.51 4.01 4.69 1oxfA1 LYS 52 H -0.01 0.19 0.13 -0.55 8.42 8.18 1oxfA1 LYS 52 HA -0.03 0.06 0.74 -0.75 4.32 4.34 1oxfA1 LEU 53 H -0.03 0.10 0.16 -0.55 8.37 8.06 1oxfA1 LEU 53 HA -0.16 0.06 0.40 -0.75 4.35 3.89 1oxfA1 LEU 53 HB2 -0.03 -0.04 0.09 -0.04 1.64 1.62 1oxfA1 LEU 53 HB3 -0.03 0.08 0.13 -0.04 1.64 1.78 1oxfA1 LEU 53 HG -0.35 -0.14 -0.09 -0.04 1.64 1.02 1oxfA1 LEU 53 HD13 -0.22 -0.00 -0.11 -0.04 0.93 0.55 1oxfA1 LEU 53 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 1oxfA1 PRO 54 HA 0.06 0.15 0.45 -0.51 4.44 4.58 1oxfA1 PRO 54 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 1oxfA1 PRO 54 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1oxfA1 PRO 54 HG2 -0.66 -0.06 -0.12 -0.04 2.03 1.15 1oxfA1 PRO 54 HG3 -0.09 0.11 -0.14 -0.04 2.03 1.88 1oxfA1 PRO 54 HD2 -0.89 -0.03 0.11 -0.04 3.68 2.84 1oxfA1 PRO 54 HD3 -0.17 0.29 0.15 -0.04 3.65 3.89 1oxfA1 VAL 55 H -0.33 0.09 -0.38 -0.55 8.24 7.07 1oxfA1 VAL 55 HA -0.46 0.28 0.65 -0.75 4.13 3.84 1oxfA1 VAL 55 HB -0.23 -0.00 -0.06 -0.04 2.12 1.78 1oxfA1 VAL 55 HG13 -0.36 -0.02 -0.32 -0.04 0.97 0.23 1oxfA1 VAL 55 HG23 -0.35 -0.01 -0.26 -0.04 0.95 0.29 1oxfA1 PRO 56 HA 0.04 0.24 0.34 -0.51 4.44 4.54 1oxfA1 PRO 56 HB2 -0.13 -0.14 -0.10 -0.04 2.28 1.87 1oxfA1 PRO 56 HB3 -0.02 0.15 0.02 -0.04 2.02 2.12 1oxfA1 PRO 56 HG2 -0.20 -0.01 0.11 -0.04 2.03 1.89 1oxfA1 PRO 56 HG3 -0.25 0.11 0.11 -0.04 2.03 1.95 1oxfA1 PRO 56 HD2 -0.28 -0.03 0.11 -0.04 3.68 3.44 1oxfA1 PRO 56 HD3 -0.44 0.41 0.20 -0.04 3.65 3.77 1oxfA1 PRO 58 HA 0.13 -0.04 0.30 -0.51 4.44 4.32 1oxfA1 PRO 58 HB2 -0.08 -0.05 -0.15 -0.04 2.28 1.96 1oxfA1 PRO 58 HB3 0.22 0.12 0.12 -0.04 2.02 2.44 1oxfA1 PRO 58 HG2 0.06 0.25 0.04 -0.04 2.03 2.33 1oxfA1 PRO 58 HG3 -0.06 -0.02 0.14 -0.04 2.03 2.05 1oxfA1 PRO 58 HD2 0.04 -0.09 0.02 -0.04 3.68 3.61 1oxfA1 PRO 58 HD3 0.15 0.06 0.17 -0.04 3.65 3.99 1oxfA1 THR 59 H -0.04 0.51 -0.50 -0.55 8.28 7.71 1oxfA1 THR 59 HA 0.17 0.08 0.35 -0.75 4.39 4.24 1oxfA1 THR 59 HB 0.29 -0.05 0.02 -0.04 4.32 4.54 1oxfA1 THR 59 HG23 -0.29 -0.01 -0.11 -0.04 1.22 0.76 1oxfA1 LEU 60 H 0.09 0.16 -0.38 -0.55 8.37 7.68 1oxfA1 LEU 60 HA 0.18 0.19 0.66 -0.75 4.35 4.62 1oxfA1 LEU 60 HB2 -0.04 0.05 -0.24 -0.04 1.64 1.37 1oxfA1 LEU 60 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.44 1oxfA1 LEU 60 HG 0.01 0.08 -0.29 -0.04 1.64 1.40 1oxfA1 LEU 60 HD13 0.02 0.00 -0.24 -0.04 0.93 0.68 1oxfA1 LEU 60 HD23 0.03 0.02 -0.27 -0.04 0.89 0.62 1oxfA1 VAL 61 H 0.12 0.32 -0.36 -0.55 8.24 7.77 1oxfA1 VAL 61 HA -0.14 0.06 0.11 -0.75 4.13 3.41 1oxfA1 VAL 61 HB -0.02 0.06 0.01 -0.04 2.12 2.13 1oxfA1 VAL 61 HG13 -0.40 0.01 -0.31 -0.04 0.97 0.23 1oxfA1 VAL 61 HG23 -0.16 -0.02 -0.08 -0.04 0.95 0.65 1oxfA1 THR 62 H 0.23 0.12 -0.29 -0.55 8.28 7.80 1oxfA1 THR 62 HA 0.10 0.11 0.16 -0.75 4.39 4.01 1oxfA1 THR 62 HB 0.33 0.04 -0.18 -0.04 4.32 4.46 1oxfA1 THR 62 HG23 0.18 -0.00 -0.14 -0.04 1.22 1.22 1oxfA1 THR 63 H 0.15 0.05 -0.66 -0.55 8.28 7.28 1oxfA1 THR 63 HA 0.13 0.08 0.29 -0.75 4.39 4.14 1oxfA1 THR 63 HB 0.08 0.05 -0.07 -0.04 4.32 4.34 1oxfA1 THR 63 HG23 0.05 -0.01 -0.29 -0.04 1.22 0.93 1oxfA1 LEU 64 H -0.03 0.57 -0.23 -0.55 8.37 8.14 1oxfA1 LEU 64 HA 0.02 0.03 0.06 -0.75 4.35 3.70 1oxfA1 LEU 64 HB2 -0.38 0.08 -0.12 -0.04 1.64 1.17 1oxfA1 LEU 64 HB3 -0.47 -0.05 -0.14 -0.04 1.64 0.93 1oxfA1 LEU 64 HG -0.16 0.06 -0.16 -0.04 1.64 1.34 1oxfA1 LEU 64 HD13 -0.82 -0.04 -0.30 -0.04 0.93 -0.26 1oxfA1 LEU 64 HD23 -0.05 -0.01 -0.26 -0.04 0.89 0.53 1oxfA1 VAL 68 HA 0.14 -0.03 0.12 -0.75 4.13 3.61 1oxfA1 VAL 68 HB 0.38 -0.06 -0.01 -0.04 2.12 2.38 1oxfA1 VAL 68 HG13 0.13 0.05 0.18 -0.04 0.97 1.28 1oxfA1 VAL 68 HG23 0.20 0.00 -0.36 -0.04 0.95 0.74 1oxfA1 GLN 69 H -0.06 0.21 -0.02 -0.55 8.47 8.05 1oxfA1 GLN 69 HA -0.18 0.09 0.25 -0.75 4.36 3.78 1oxfA1 GLN 69 HB2 -1.35 -0.00 -0.05 -0.04 2.15 0.70 1oxfA1 GLN 69 HB3 -1.04 -0.03 0.01 -0.04 2.02 0.92 1oxfA1 GLN 69 HG2 -0.22 -0.00 -0.12 -0.04 2.40 2.02 1oxfA1 GLN 69 HG3 -0.15 0.11 -0.07 -0.04 2.39 2.24 1oxfA1 GLN 69 HE21 -0.07 -0.03 -0.17 -0.04 6.97 6.67 1oxfA1 GLN 69 HE22 -0.16 0.00 -0.15 -0.04 7.69 7.34 1oxfA1 CYS 70 H -0.03 0.10 -0.88 -0.55 8.50 7.14 1oxfA1 CYS 70 HA -0.09 -0.04 0.27 -0.75 4.58 3.97 1oxfA1 CYS 70 HB2 -0.70 0.04 -0.17 -0.04 2.97 2.10 1oxfA1 CYS 70 HB3 0.10 0.04 -0.25 -0.04 2.97 2.81 1oxfA1 PHE 71 H 0.00 0.52 -0.39 -0.55 8.34 7.93 1oxfA1 PHE 71 HA -0.03 0.14 0.66 -0.75 4.62 4.63 1oxfA1 PHE 71 HB2 0.01 0.17 -0.10 -0.04 3.15 3.19 1oxfA1 PHE 71 HB3 0.04 -0.06 -0.13 -0.04 3.06 2.86 1oxfA1 PHE 71 HD2 0.12 0.02 -0.12 -0.04 7.28 7.27 1oxfA1 PHE 71 HE2 0.16 0.04 -0.08 -0.04 7.38 7.45 1oxfA1 PHE 71 HZ 0.07 0.04 -0.09 -0.04 7.32 7.30 1oxfA1 SER 72 H 0.01 0.27 -0.55 -0.55 8.46 7.65 1oxfA1 SER 72 HA 0.06 0.06 0.32 -0.75 4.49 4.18 1oxfA1 SER 72 HB2 0.22 -0.02 -0.14 -0.04 3.95 3.98 1oxfA1 SER 72 HB3 -0.05 -0.05 -0.22 -0.04 3.93 3.56 1oxfA1 ARG 73 H 0.04 0.62 0.27 -0.55 8.46 8.84 1oxfA1 ARG 73 HA 0.08 0.29 0.83 -0.75 4.34 4.79 1oxfA1 ARG 73 HB2 0.07 -0.01 -0.10 -0.04 1.90 1.82 1oxfA1 ARG 73 HB3 0.04 -0.05 0.22 -0.04 1.80 1.97 1oxfA1 ARG 73 HG2 0.02 -0.16 -0.37 -0.04 1.67 1.11 1oxfA1 ARG 73 HG3 0.01 0.11 -0.03 -0.04 1.67 1.72 1oxfA1 ARG 73 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1oxfA1 ARG 73 HD3 0.02 0.04 -0.01 -0.04 3.22 3.22 1oxfA1 TYR 74 H 0.21 0.28 0.07 -0.55 8.29 8.29 1oxfA1 TYR 74 HA -0.02 0.10 0.85 -0.75 4.56 4.74 1oxfA1 TYR 74 HB2 -0.04 0.02 0.03 -0.04 3.06 3.03 1oxfA1 TYR 74 HB3 -0.07 0.02 -0.25 -0.04 2.98 2.64 1oxfA1 TYR 74 HD2 -0.05 0.12 -0.24 -0.04 7.15 6.93 1oxfA1 TYR 74 HE2 -0.13 0.06 -0.16 -0.04 6.85 6.58 1oxfA1 PRO 75 HA 0.03 0.10 0.43 -0.51 4.44 4.49 1oxfA1 PRO 75 HB2 -0.31 -0.12 -0.04 -0.04 2.28 1.77 1oxfA1 PRO 75 HB3 0.13 0.01 0.10 -0.04 2.02 2.22 1oxfA1 PRO 75 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1oxfA1 PRO 75 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 1oxfA1 PRO 75 HD2 -0.13 0.00 0.11 -0.04 3.68 3.61 1oxfA1 PRO 75 HD3 -0.11 0.29 0.29 -0.04 3.65 4.09 1oxfA1 ASP 76 H 0.06 0.17 0.17 -0.55 8.40 8.26 1oxfA1 ASP 76 HA 0.02 0.15 0.36 -0.75 4.63 4.41 1oxfA1 ASP 76 HB2 0.04 0.06 0.16 -0.04 2.71 2.94 1oxfA1 ASP 76 HB3 0.09 -0.05 0.13 -0.04 2.70 2.82 1oxfA1 HIS 77 H 0.22 0.08 -0.23 -0.55 8.41 7.93 1oxfA1 HIS 77 HA 0.03 0.12 0.44 -0.75 4.63 4.46 1oxfA1 HIS 77 HB2 0.04 0.03 0.12 -0.04 3.26 3.42 1oxfA1 HIS 77 HB3 0.03 -0.02 0.07 -0.04 3.20 3.23 1oxfA1 HIS 77 HD2 0.05 0.02 -0.11 -0.04 6.97 6.88 1oxfA1 HIS 77 HE1 0.02 0.03 -0.02 -0.04 7.75 7.75 1oxfA1 MET 78 H -0.16 0.60 -0.67 -0.55 8.47 7.69 1oxfA1 MET 78 HA 0.08 0.18 0.83 -0.75 4.52 4.86 1oxfA1 MET 78 HB2 -0.14 0.11 -0.07 -0.04 2.15 2.01 1oxfA1 MET 78 HB3 0.10 -0.03 0.04 -0.04 2.03 2.11 1oxfA1 MET 78 HG2 -0.06 0.04 -0.10 -0.04 2.63 2.47 1oxfA1 MET 78 HG3 -0.75 -0.08 -0.33 -0.04 2.56 1.36 1oxfA1 MET 78 HE3 -0.07 0.02 -0.07 -0.04 2.10 1.94 1oxfA1 LYS 79 H -0.03 0.41 -0.13 -0.55 8.42 8.11 1oxfA1 LYS 79 HA -0.08 0.07 0.29 -0.75 4.32 3.85 1oxfA1 GLN 80 H -0.19 0.11 -0.44 -0.55 8.47 7.41 1oxfA1 GLN 80 HA -0.20 0.15 0.47 -0.75 4.36 4.02 1oxfA1 HIS 81 H -0.21 0.53 -0.51 -0.55 8.41 7.67 1oxfA1 HIS 81 HA -0.11 0.17 0.74 -0.75 4.63 4.68 1oxfA1 HIS 81 HB2 -0.17 0.15 0.05 -0.04 3.26 3.25 1oxfA1 HIS 81 HB3 -0.25 0.01 0.15 -0.04 3.20 3.07 1oxfA1 HIS 81 HD2 -0.07 -0.00 0.01 -0.04 6.97 6.86 1oxfA1 HIS 81 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1oxfA1 ASP 82 H -0.33 0.34 -0.32 -0.55 8.40 7.54 1oxfA1 ASP 82 HA -0.83 0.11 0.62 -0.75 4.63 3.77 1oxfA1 ASP 82 HB2 -0.77 0.06 0.06 -0.04 2.71 2.02 1oxfA1 ASP 82 HB3 -0.36 0.04 0.18 -0.04 2.70 2.52 1oxfA1 PHE 83 H -0.14 0.38 -0.00 -0.55 8.34 8.03 1oxfA1 PHE 83 HA -0.22 0.07 0.41 -0.75 4.62 4.11 1oxfA1 PHE 83 HB2 -0.29 0.27 0.09 -0.04 3.15 3.19 1oxfA1 PHE 83 HB3 -0.70 -0.09 0.06 -0.04 3.06 2.29 1oxfA1 PHE 83 HD2 -0.72 0.03 -0.21 -0.04 7.28 6.34 1oxfA1 PHE 83 HE2 -0.34 0.09 -0.12 -0.04 7.38 6.96 1oxfA1 PHE 83 HZ -0.06 0.00 -0.27 -0.04 7.32 6.95 1oxfA1 PHE 84 H -0.49 0.10 -0.20 -0.55 8.34 7.21 1oxfA1 PHE 84 HA -0.35 0.08 0.20 -0.75 4.62 3.79 1oxfA1 PHE 84 HB2 -0.09 0.07 -0.13 -0.04 3.15 2.95 1oxfA1 PHE 84 HB3 0.03 -0.06 -0.28 -0.04 3.06 2.72 1oxfA1 PHE 84 HD2 -0.22 0.03 -0.13 -0.04 7.28 6.92 1oxfA1 PHE 84 HE2 0.06 0.03 -0.12 -0.04 7.38 7.30 1oxfA1 PHE 84 HZ -0.00 0.01 -0.13 -0.04 7.32 7.15 1oxfA1 LYS 85 H -0.13 0.12 -0.28 -0.55 8.42 7.58 1oxfA1 LYS 85 HA -0.08 0.09 0.46 -0.75 4.32 4.03 1oxfA1 LYS 85 HB2 -0.20 0.03 -0.01 -0.04 1.87 1.65 1oxfA1 LYS 85 HB3 -0.08 -0.01 -0.22 -0.04 1.79 1.44 1oxfA1 LYS 85 HG2 -1.34 0.03 -0.01 -0.04 1.46 0.10 1oxfA1 LYS 85 HG3 -0.40 -0.06 0.01 -0.04 1.46 0.98 1oxfA1 LYS 85 HD2 -0.19 -0.06 -0.02 -0.04 1.69 1.37 1oxfA1 LYS 85 HD3 -0.23 -0.02 -0.02 -0.04 1.68 1.37 1oxfA1 LYS 85 HE2 -0.10 -0.08 -0.02 -0.04 2.99 2.76 1oxfA1 LYS 85 HE3 -0.61 0.11 0.06 -0.04 2.99 2.51 1oxfA1 SER 86 H -0.21 0.29 -0.25 -0.55 8.46 7.74 1oxfA1 SER 86 HA -0.08 0.27 0.42 -0.75 4.49 4.35 1oxfA1 SER 86 HB2 -0.11 -0.05 0.09 -0.04 3.95 3.83 1oxfA1 SER 86 HB3 -0.16 0.09 0.12 -0.04 3.93 3.94 1oxfA1 ALA 87 H -0.26 0.28 -0.46 -0.55 8.40 7.42 1oxfA1 ALA 87 HA -0.10 0.16 0.54 -0.75 4.34 4.18 1oxfA1 ALA 87 HB3 -0.17 0.05 -0.03 -0.04 1.41 1.21 1oxfA1 MET 88 H 0.07 0.44 -0.39 -0.55 8.47 8.04 1oxfA1 MET 88 HA 0.14 -0.11 0.48 -0.75 4.52 4.28 1oxfA1 MET 88 HB2 0.31 0.18 0.13 -0.04 2.15 2.72 1oxfA1 MET 88 HB3 0.36 -0.06 0.08 -0.04 2.03 2.37 1oxfA1 MET 88 HG2 0.27 0.16 0.05 -0.04 2.63 3.07 1oxfA1 MET 88 HG3 0.75 -0.01 -0.03 -0.04 2.56 3.23 1oxfA1 MET 88 HE3 -0.06 0.07 -0.16 -0.04 2.10 1.91 1oxfA1 PRO 89 HA 0.29 0.04 0.41 -0.51 4.44 4.68 1oxfA1 PRO 89 HB2 0.03 0.06 0.08 -0.04 2.28 2.41 1oxfA1 PRO 89 HB3 -0.17 0.03 0.13 -0.04 2.02 1.97 1oxfA1 PRO 89 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1oxfA1 PRO 89 HG3 -0.06 0.01 0.11 -0.04 2.03 2.05 1oxfA1 PRO 89 HD2 -0.01 0.13 0.34 -0.04 3.68 4.10 1oxfA1 PRO 89 HD3 -0.05 0.04 0.25 -0.04 3.65 3.85 1oxfA1 GLU 90 H 0.04 0.21 0.05 -0.55 8.60 8.35 1oxfA1 GLU 90 HA 0.04 0.01 0.42 -0.75 4.29 4.01 1oxfA1 GLU 90 HB2 0.03 0.19 0.21 -0.04 2.09 2.48 1oxfA1 GLU 90 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1oxfA1 GLU 90 HG2 0.02 -0.11 0.10 -0.04 2.34 2.30 1oxfA1 GLU 90 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 1oxfA1 GLY 91 H 0.06 0.50 -0.05 -0.55 8.43 8.39 1oxfA1 GLY 91 HA2 -0.03 -0.04 0.24 -0.51 4.01 3.67 1oxfA1 GLY 91 HA3 -0.06 0.27 0.83 -0.51 4.01 4.55 1oxfA1 TYR 92 H -0.33 0.57 0.40 -0.55 8.29 8.38 1oxfA1 TYR 92 HA 0.10 0.10 0.87 -0.75 4.56 4.88 1oxfA1 TYR 92 HB2 0.27 0.07 -0.11 -0.04 3.06 3.24 1oxfA1 TYR 92 HB3 0.11 0.02 -0.22 -0.04 2.98 2.85 1oxfA1 TYR 92 HD2 0.09 0.06 -0.39 -0.04 7.15 6.87 1oxfA1 TYR 92 HE2 0.17 0.04 -0.13 -0.04 6.85 6.90 1oxfA1 VAL 93 H 0.26 0.88 0.39 -0.55 8.24 9.22 1oxfA1 VAL 93 HA 0.13 0.26 1.08 -0.75 4.13 4.85 1oxfA1 VAL 93 HB 0.13 -0.02 0.20 -0.04 2.12 2.39 1oxfA1 VAL 93 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 1oxfA1 VAL 93 HG23 0.08 -0.00 -0.02 -0.04 0.95 0.96 1oxfA1 GLN 94 H 0.17 0.66 0.32 -0.55 8.47 9.08 1oxfA1 GLN 94 HA 0.21 0.22 1.08 -0.75 4.36 5.12 1oxfA1 GLN 94 HB2 0.44 -0.03 -0.13 -0.04 2.15 2.40 1oxfA1 GLN 94 HB3 0.22 -0.02 0.04 -0.04 2.02 2.22 1oxfA1 GLN 94 HG2 0.18 -0.03 -0.35 -0.04 2.40 2.16 1oxfA1 GLN 94 HG3 0.20 0.01 -0.11 -0.04 2.39 2.45 1oxfA1 GLN 94 HE21 0.15 0.06 -0.14 -0.04 6.97 7.00 1oxfA1 GLN 94 HE22 0.17 -0.02 -0.19 -0.04 7.69 7.62 1oxfA1 GLU 95 H 0.12 0.69 0.38 -0.55 8.60 9.24 1oxfA1 GLU 95 HA 0.09 0.30 1.11 -0.75 4.29 5.03 1oxfA1 GLU 95 HB2 0.07 -0.03 0.15 -0.04 2.09 2.24 1oxfA1 GLU 95 HB3 0.06 0.03 0.16 -0.04 1.99 2.19 1oxfA1 GLU 95 HG2 0.06 0.00 0.06 -0.04 2.34 2.43 1oxfA1 GLU 95 HG3 0.08 -0.05 -0.28 -0.04 2.34 2.06 1oxfA1 ARG 96 H 0.07 0.47 0.40 -0.55 8.46 8.84 1oxfA1 ARG 96 HA 0.08 0.36 0.97 -0.75 4.34 5.00 1oxfA1 ARG 96 HB2 0.09 -0.09 -0.10 -0.04 1.90 1.75 1oxfA1 ARG 96 HB3 0.03 -0.02 -0.06 -0.04 1.80 1.71 1oxfA1 ARG 96 HG2 0.15 0.07 0.00 -0.04 1.67 1.85 1oxfA1 ARG 96 HG3 0.16 -0.02 -0.42 -0.04 1.67 1.34 1oxfA1 ARG 96 HD2 0.26 -0.04 -0.26 -0.04 3.22 3.13 1oxfA1 ARG 96 HD3 0.21 -0.05 -0.22 -0.04 3.22 3.12 1oxfA1 THR 97 H 0.03 0.52 0.41 -0.55 8.28 8.70 1oxfA1 THR 97 HA -0.13 0.28 1.00 -0.75 4.39 4.78 1oxfA1 THR 97 HB -0.01 -0.05 0.19 -0.04 4.32 4.41 1oxfA1 THR 97 HG23 -0.86 -0.01 -0.06 -0.04 1.22 0.25 1oxfA1 ILE 98 H -0.25 0.68 0.28 -0.55 8.25 8.41 1oxfA1 ILE 98 HA -0.43 0.33 1.00 -0.75 4.18 4.33 1oxfA1 ILE 98 HB -0.27 -0.12 0.13 -0.04 1.89 1.59 1oxfA1 ILE 98 HG12 -0.98 0.04 -0.19 -0.04 1.49 0.31 1oxfA1 ILE 98 HG13 -0.20 -0.06 -0.44 -0.04 1.21 0.46 1oxfA1 ILE 98 HG23 -0.99 0.01 -0.31 -0.04 0.93 -0.41 1oxfA1 ILE 98 HD13 0.03 0.00 -0.18 -0.04 0.88 0.69 1oxfA1 PHE 99 H -0.01 0.74 0.23 -0.55 8.34 8.74 1oxfA1 PHE 99 HA -0.13 0.15 0.92 -0.75 4.62 4.82 1oxfA1 PHE 99 HB2 -0.07 -0.07 0.19 -0.04 3.15 3.16 1oxfA1 PHE 99 HB3 -0.07 0.04 -0.05 -0.04 3.06 2.94 1oxfA1 PHE 99 HD2 0.02 0.10 -0.02 -0.04 7.28 7.34 1oxfA1 PHE 99 HE2 -0.07 0.01 -0.05 -0.04 7.38 7.23 1oxfA1 PHE 99 HZ -0.09 0.01 -0.04 -0.04 7.32 7.15 1oxfA1 PHE 100 H 0.10 0.62 0.30 -0.55 8.34 8.81 1oxfA1 PHE 100 HA 0.00 0.25 0.87 -0.75 4.62 4.99 1oxfA1 PHE 100 HB2 -0.11 0.09 0.08 -0.04 3.15 3.16 1oxfA1 PHE 100 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.99 1oxfA1 PHE 100 HD2 -0.07 0.10 -0.10 -0.04 7.28 7.17 1oxfA1 PHE 100 HE2 -0.69 -0.02 -0.11 -0.04 7.38 6.52 1oxfA1 PHE 100 HZ -0.35 0.10 -0.07 -0.04 7.32 6.95 1oxfA1 LYS 101 H 0.05 0.35 0.19 -0.55 8.42 8.46 1oxfA1 LYS 101 HA 0.03 0.01 0.38 -0.75 4.32 3.99 1oxfA1 LYS 101 HB2 0.01 0.00 0.14 -0.04 1.87 1.99 1oxfA1 LYS 101 HB3 0.04 -0.08 0.20 -0.04 1.79 1.91 1oxfA1 LYS 101 HG2 0.01 0.03 -0.18 -0.04 1.46 1.28 1oxfA1 LYS 101 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1oxfA1 LYS 101 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1oxfA1 LYS 101 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1oxfA1 LYS 101 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1oxfA1 LYS 101 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1oxfA1 ASP 102 H 0.01 0.12 0.23 -0.55 8.40 8.21 1oxfA1 ASP 102 HA 0.00 0.01 0.40 -0.75 4.63 4.28 1oxfA1 ASP 102 HB2 0.03 0.19 -0.04 -0.04 2.71 2.84 1oxfA1 ASP 102 HB3 0.01 -0.04 0.27 -0.04 2.70 2.90 1oxfA1 ASP 103 H 0.01 0.50 -0.10 -0.55 8.40 8.25 1oxfA1 ASP 103 HA -0.05 0.03 0.64 -0.75 4.63 4.49 1oxfA1 ASP 103 HB2 0.05 0.10 -0.32 -0.04 2.71 2.49 1oxfA1 ASP 103 HB3 0.01 0.08 0.03 -0.04 2.70 2.78 1oxfA1 GLY 104 H -0.66 -0.16 0.17 -0.55 8.43 7.23 1oxfA1 GLY 104 HA2 -0.46 0.16 0.44 -0.51 4.01 3.63 1oxfA1 GLY 104 HA3 -1.76 -0.06 0.11 -0.51 4.01 1.79 1oxfA1 ASN 105 H -0.41 0.45 0.37 -0.55 8.53 8.40 1oxfA1 ASN 105 HA 0.03 0.19 1.02 -0.75 4.76 5.25 1oxfA1 ASN 105 HB2 -0.46 0.10 0.04 -0.04 2.88 2.51 1oxfA1 ASN 105 HB3 -0.16 -0.00 -0.05 -0.04 2.79 2.53 1oxfA1 ASN 105 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 1oxfA1 ASN 105 HD22 -0.03 0.04 -0.07 -0.04 7.74 7.64 1oxfA1 TYR 106 H 0.06 0.56 0.40 -0.55 8.29 8.76 1oxfA1 TYR 106 HA 0.16 0.24 1.09 -0.75 4.56 5.31 1oxfA1 TYR 106 HB2 0.08 -0.06 0.07 -0.04 3.06 3.11 1oxfA1 TYR 106 HB3 0.09 0.04 -0.12 -0.04 2.98 2.95 1oxfA1 TYR 106 HD2 0.28 0.04 -0.18 -0.04 7.15 7.25 1oxfA1 TYR 106 HE2 -0.21 0.05 -0.20 -0.04 6.85 6.45 1oxfA1 LYS 107 H 0.12 0.62 0.40 -0.55 8.42 9.00 1oxfA1 LYS 107 HA -0.00 0.25 1.05 -0.75 4.32 4.86 1oxfA1 LYS 107 HB2 0.03 -0.01 0.22 -0.04 1.87 2.06 1oxfA1 LYS 107 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1oxfA1 LYS 107 HG2 -0.05 0.05 0.13 -0.04 1.46 1.55 1oxfA1 LYS 107 HG3 -0.04 -0.06 -0.18 -0.04 1.46 1.14 1oxfA1 LYS 107 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1oxfA1 LYS 107 HD3 0.00 0.04 -0.00 -0.04 1.68 1.67 1oxfA1 LYS 107 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1oxfA1 LYS 107 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1oxfA1 THR 108 H 0.04 0.67 0.37 -0.55 8.28 8.81 1oxfA1 THR 108 HA 0.02 0.37 1.31 -0.75 4.39 5.33 1oxfA1 THR 108 HB 0.05 0.08 -0.01 -0.04 4.32 4.40 1oxfA1 THR 108 HG23 0.06 -0.04 -0.27 -0.04 1.22 0.94 1oxfA1 ARG 109 H 0.02 0.60 0.42 -0.55 8.46 8.95 1oxfA1 ARG 109 HA 0.06 0.19 0.99 -0.75 4.34 4.83 1oxfA1 ARG 109 HB2 0.03 -0.02 0.00 -0.04 1.90 1.88 1oxfA1 ARG 109 HB3 0.02 -0.05 0.19 -0.04 1.80 1.92 1oxfA1 ARG 109 HG2 0.04 0.11 -0.17 -0.04 1.67 1.61 1oxfA1 ARG 109 HG3 0.04 -0.00 0.02 -0.04 1.67 1.69 1oxfA1 ARG 109 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1oxfA1 ARG 109 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 1oxfA1 ALA 110 H 0.08 0.62 0.39 -0.55 8.40 8.94 1oxfA1 ALA 110 HA 0.04 0.36 1.20 -0.75 4.34 5.18 1oxfA1 ALA 110 HB3 0.07 -0.03 -0.07 -0.04 1.41 1.34 1oxfA1 GLU 111 H 0.02 0.54 0.38 -0.55 8.60 8.99 1oxfA1 GLU 111 HA 0.01 0.25 1.07 -0.75 4.29 4.87 1oxfA1 GLU 111 HB2 -0.00 -0.06 0.18 -0.04 2.09 2.17 1oxfA1 GLU 111 HB3 -0.01 0.06 0.02 -0.04 1.99 2.01 1oxfA1 GLU 111 HG2 0.04 0.07 -0.08 -0.04 2.34 2.33 1oxfA1 GLU 111 HG3 0.02 -0.03 -0.13 -0.04 2.34 2.15 1oxfA1 VAL 112 H -0.20 0.73 0.35 -0.55 8.24 8.56 1oxfA1 VAL 112 HA -0.15 0.44 1.13 -0.75 4.13 4.80 1oxfA1 VAL 112 HB -1.16 -0.08 0.16 -0.04 2.12 0.99 1oxfA1 VAL 112 HG13 -0.19 -0.02 -0.12 -0.04 0.97 0.60 1oxfA1 VAL 112 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.71 1oxfA1 LYS 113 H -0.14 0.61 0.37 -0.55 8.42 8.70 1oxfA1 LYS 113 HA -0.09 0.02 0.52 -0.75 4.32 4.02 1oxfA1 LYS 113 HB2 0.01 0.18 0.06 -0.04 1.87 2.08 1oxfA1 LYS 113 HB3 -0.05 0.08 -0.16 -0.04 1.79 1.62 1oxfA1 LYS 113 HG2 -0.05 -0.07 -0.18 -0.04 1.46 1.12 1oxfA1 LYS 113 HG3 -0.01 0.03 -0.33 -0.04 1.46 1.11 1oxfA1 LYS 113 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 1oxfA1 LYS 113 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 1oxfA1 LYS 113 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1oxfA1 LYS 113 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.84 1oxfA1 PHE 114 H 0.18 0.46 0.24 -0.55 8.34 8.67 1oxfA1 PHE 114 HA -0.02 0.23 0.80 -0.75 4.62 4.88 1oxfA1 PHE 114 HB2 -0.05 -0.05 0.22 -0.04 3.15 3.23 1oxfA1 PHE 114 HB3 -0.05 0.15 -0.05 -0.04 3.06 3.07 1oxfA1 PHE 114 HD2 -0.06 -0.02 -0.20 -0.04 7.28 6.96 1oxfA1 PHE 114 HE2 -0.27 0.06 -0.10 -0.04 7.38 7.03 1oxfA1 PHE 114 HZ -0.98 0.09 -0.11 -0.04 7.32 6.29 1oxfA1 GLU 115 H 0.11 0.76 0.13 -0.55 8.60 9.05 1oxfA1 GLU 115 HA 0.05 0.09 0.74 -0.75 4.29 4.42 1oxfA1 GLU 115 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 1oxfA1 GLU 115 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 1oxfA1 GLU 115 HG2 0.01 0.07 -0.29 -0.04 2.34 2.08 1oxfA1 GLU 115 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 1oxfA1 GLY 116 H 0.05 0.17 -0.01 -0.55 8.43 8.10 1oxfA1 GLY 116 HA2 0.01 0.03 0.33 -0.51 4.01 3.88 1oxfA1 GLY 116 HA3 0.03 0.05 0.59 -0.51 4.01 4.16 1oxfA1 ASP 117 H 0.04 0.11 0.20 -0.55 8.40 8.20 1oxfA1 ASP 117 HA 0.05 0.20 0.72 -0.75 4.63 4.85 1oxfA1 ASP 117 HB2 0.04 0.05 0.21 -0.04 2.71 2.97 1oxfA1 ASP 117 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 1oxfA1 THR 118 H 0.12 0.31 -0.31 -0.55 8.28 7.86 1oxfA1 THR 118 HA 0.08 0.30 0.89 -0.75 4.39 4.91 1oxfA1 THR 118 HB 0.03 0.05 0.09 -0.04 4.32 4.45 1oxfA1 THR 118 HG23 -0.00 0.01 -0.35 -0.04 1.22 0.83 1oxfA1 LEU 119 H -0.02 0.71 0.31 -0.55 8.37 8.81 1oxfA1 LEU 119 HA -0.64 0.08 0.59 -0.75 4.35 3.62 1oxfA1 LEU 119 HB2 -0.38 0.03 0.02 -0.04 1.64 1.27 1oxfA1 LEU 119 HB3 0.10 -0.02 0.12 -0.04 1.64 1.80 1oxfA1 LEU 119 HG -0.11 -0.03 -0.14 -0.04 1.64 1.32 1oxfA1 LEU 119 HD13 0.06 0.00 -0.34 -0.04 0.93 0.61 1oxfA1 LEU 119 HD23 -0.77 0.02 -0.20 -0.04 0.89 -0.11 1oxfA1 VAL 120 H -0.17 0.80 0.41 -0.55 8.24 8.74 1oxfA1 VAL 120 HA -0.03 0.29 1.13 -0.75 4.13 4.76 1oxfA1 VAL 120 HB -0.04 0.05 0.12 -0.04 2.12 2.21 1oxfA1 VAL 120 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 1oxfA1 VAL 120 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.77 1oxfA1 ASN 121 H 0.01 0.63 0.40 -0.55 8.53 9.03 1oxfA1 ASN 121 HA -0.01 0.23 1.00 -0.75 4.76 5.23 1oxfA1 ASN 121 HB2 0.05 -0.01 -0.03 -0.04 2.88 2.85 1oxfA1 ASN 121 HB3 0.07 -0.07 0.24 -0.04 2.79 3.00 1oxfA1 ASN 121 HD21 0.09 0.15 -0.12 -0.04 7.03 7.11 1oxfA1 ASN 121 HD22 0.11 0.32 -0.01 -0.04 7.74 8.13 1oxfA1 ARG 122 H -0.00 0.63 0.28 -0.55 8.46 8.82 1oxfA1 ARG 122 HA 0.01 0.16 1.05 -0.75 4.34 4.81 1oxfA1 ARG 122 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 1oxfA1 ARG 122 HB3 0.00 -0.03 0.23 -0.04 1.80 1.97 1oxfA1 ARG 122 HG2 -0.00 -0.00 -0.11 -0.04 1.67 1.52 1oxfA1 ARG 122 HG3 0.00 0.02 0.07 -0.04 1.67 1.72 1oxfA1 ARG 122 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1oxfA1 ARG 122 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1oxfA1 ILE 123 H 0.01 0.90 0.50 -0.55 8.25 9.11 1oxfA1 ILE 123 HA 0.02 0.29 1.21 -0.75 4.18 4.94 1oxfA1 ILE 123 HB 0.00 -0.12 0.06 -0.04 1.89 1.80 1oxfA1 ILE 123 HG12 0.05 0.07 -0.24 -0.04 1.49 1.33 1oxfA1 ILE 123 HG13 0.04 -0.14 -0.56 -0.04 1.21 0.50 1oxfA1 ILE 123 HG23 0.00 -0.03 -0.32 -0.04 0.93 0.55 1oxfA1 ILE 123 HD13 0.05 -0.00 -0.28 -0.04 0.88 0.61 1oxfA1 GLU 124 H -0.00 0.69 0.45 -0.55 8.60 9.18 1oxfA1 GLU 124 HA -0.06 0.20 1.03 -0.75 4.29 4.70 1oxfA1 GLU 124 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 1oxfA1 GLU 124 HB3 -0.01 -0.04 0.25 -0.04 1.99 2.15 1oxfA1 GLU 124 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.24 1oxfA1 GLU 124 HG3 -0.04 -0.00 -0.09 -0.04 2.34 2.16 1oxfA1 LEU 125 H -0.13 0.75 0.41 -0.55 8.37 8.86 1oxfA1 LEU 125 HA -0.05 0.34 1.16 -0.75 4.35 5.05 1oxfA1 LEU 125 HB2 -0.09 0.01 -0.19 -0.04 1.64 1.32 1oxfA1 LEU 125 HB3 -0.20 -0.06 -0.01 -0.04 1.64 1.33 1oxfA1 LEU 125 HG -0.15 0.04 -0.11 -0.04 1.64 1.38 1oxfA1 LEU 125 HD13 -0.32 -0.01 -0.20 -0.04 0.93 0.36 1oxfA1 LEU 125 HD23 -0.32 -0.02 -0.47 -0.04 0.89 0.04 1oxfA1 LYS 126 H -0.01 0.67 0.40 -0.55 8.42 8.93 1oxfA1 LYS 126 HA -0.02 0.26 1.08 -0.75 4.32 4.89 1oxfA1 LYS 126 HB2 -0.01 0.03 -0.02 -0.04 1.87 1.83 1oxfA1 LYS 126 HB3 0.01 0.01 0.17 -0.04 1.79 1.95 1oxfA1 LYS 126 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 1oxfA1 LYS 126 HG3 0.05 -0.06 -0.27 -0.04 1.46 1.14 1oxfA1 LYS 126 HD2 0.03 -0.08 -0.03 -0.04 1.69 1.57 1oxfA1 LYS 126 HD3 0.02 0.19 0.19 -0.04 1.68 2.04 1oxfA1 LYS 126 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1oxfA1 LYS 126 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 1oxfA1 GLY 127 H 0.07 0.89 0.57 -0.55 8.43 9.41 1oxfA1 GLY 127 HA2 0.41 0.46 1.26 -0.51 4.01 5.63 1oxfA1 GLY 127 HA3 0.36 -0.08 0.41 -0.51 4.01 4.19 1oxfA1 ILE 128 H 0.24 0.58 0.41 -0.55 8.25 8.94 1oxfA1 ILE 128 HA 0.13 0.07 1.01 -0.75 4.18 4.63 1oxfA1 ILE 128 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 1oxfA1 ILE 128 HG12 0.04 0.08 0.04 -0.04 1.49 1.61 1oxfA1 ILE 128 HG13 -0.02 -0.03 -0.19 -0.04 1.21 0.93 1oxfA1 ILE 128 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 1oxfA1 ILE 128 HD13 0.01 0.01 -0.05 -0.04 0.88 0.82 1oxfA1 ASP 129 H 0.03 0.17 0.20 -0.55 8.40 8.25 1oxfA1 ASP 129 HA -0.02 0.08 0.35 -0.75 4.63 4.29 1oxfA1 ASP 129 HB2 -0.14 0.12 -0.02 -0.04 2.71 2.63 1oxfA1 ASP 129 HB3 -0.08 0.04 0.16 -0.04 2.70 2.78 1oxfA1 PHE 130 H 0.19 0.03 -0.22 -0.55 8.34 7.79 1oxfA1 PHE 130 HA -0.03 0.01 0.83 -0.75 4.62 4.68 1oxfA1 PHE 130 HB2 -0.05 0.03 -0.06 -0.04 3.15 3.02 1oxfA1 PHE 130 HB3 -0.07 0.04 -0.06 -0.04 3.06 2.92 1oxfA1 PHE 130 HD2 -0.09 -0.09 -0.12 -0.04 7.28 6.94 1oxfA1 PHE 130 HE2 -0.34 0.07 -0.09 -0.04 7.38 6.99 1oxfA1 PHE 130 HZ -0.43 0.05 -0.34 -0.04 7.32 6.56 1oxfA1 LYS 131 H 0.10 0.07 0.22 -0.55 8.42 8.26 1oxfA1 LYS 131 HA 0.04 0.17 0.68 -0.75 4.32 4.46 1oxfA1 LYS 131 HB2 0.04 -0.01 0.26 -0.04 1.87 2.12 1oxfA1 LYS 131 HB3 0.03 -0.12 0.01 -0.04 1.79 1.67 1oxfA1 LYS 131 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1oxfA1 LYS 131 HG3 0.02 0.03 0.05 -0.04 1.46 1.51 1oxfA1 LYS 131 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 1oxfA1 LYS 131 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1oxfA1 LYS 131 HE2 0.01 -0.04 0.07 -0.04 2.99 2.98 1oxfA1 LYS 131 HE3 -0.01 0.13 0.02 -0.04 2.99 3.10 1oxfA1 GLU 132 H 0.04 0.23 0.17 -0.55 8.60 8.49 1oxfA1 GLU 132 HA 0.05 0.11 0.33 -0.75 4.29 4.02 1oxfA1 ASP 133 H 0.03 -0.02 -0.34 -0.55 8.40 7.52 1oxfA1 ASP 133 HA 0.02 0.31 0.83 -0.75 4.63 5.04 1oxfA1 ASP 133 HB2 0.02 0.04 0.14 -0.04 2.71 2.86 1oxfA1 ASP 133 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 1oxfA1 GLY 134 H 0.03 0.39 -0.37 -0.55 8.43 7.93 1oxfA1 GLY 134 HA2 0.02 0.19 0.53 -0.51 4.01 4.23 1oxfA1 GLY 134 HA3 0.03 -0.06 0.38 -0.51 4.01 3.85 1oxfA1 ASN 135 H 0.01 0.19 0.12 -0.55 8.53 8.31 1oxfA1 ASN 135 HA -0.01 0.16 0.29 -0.75 4.76 4.44 1oxfA1 ASN 135 HB2 0.02 0.00 0.02 -0.04 2.88 2.87 1oxfA1 ASN 135 HB3 0.01 0.03 -0.08 -0.04 2.79 2.70 1oxfA1 ASN 135 HD21 0.03 0.03 -0.03 -0.04 7.03 7.03 1oxfA1 ASN 135 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 1oxfA1 ILE 136 H -0.05 0.01 -0.23 -0.55 8.25 7.43 1oxfA1 ILE 136 HA -0.26 0.16 0.64 -0.75 4.18 3.97 1oxfA1 ILE 136 HB -0.13 -0.12 0.11 -0.04 1.89 1.70 1oxfA1 ILE 136 HG12 -0.87 0.04 -0.06 -0.04 1.49 0.56 1oxfA1 ILE 136 HG13 -0.53 0.06 -0.06 -0.04 1.21 0.63 1oxfA1 ILE 136 HG23 -0.63 0.04 -0.18 -0.04 0.93 0.11 1oxfA1 ILE 136 HD13 -0.09 -0.04 -0.11 -0.04 0.88 0.60 1oxfA1 LEU 137 H -0.11 0.01 -0.02 -0.55 8.37 7.71 1oxfA1 LEU 137 HA -0.24 0.31 0.48 -0.75 4.35 4.14 1oxfA1 LEU 137 HB2 -0.01 0.10 0.05 -0.04 1.64 1.73 1oxfA1 LEU 137 HB3 0.01 0.10 0.05 -0.04 1.64 1.76 1oxfA1 LEU 137 HG -0.17 -0.19 -0.08 -0.04 1.64 1.16 1oxfA1 LEU 137 HD13 0.02 -0.02 -0.30 -0.04 0.93 0.58 1oxfA1 LEU 137 HD23 -0.11 0.06 -0.03 -0.04 0.89 0.77 1oxfA1 GLY 138 H -0.06 0.14 -0.53 -0.55 8.43 7.43 1oxfA1 GLY 138 HA2 0.05 0.13 0.51 -0.51 4.01 4.19 1oxfA1 GLY 138 HA3 0.01 0.07 0.12 -0.51 4.01 3.70 1oxfA1 HIS 139 H -0.24 0.33 -0.69 -0.55 8.41 7.26 1oxfA1 HIS 139 HA -0.05 -0.02 0.29 -0.75 4.63 4.10 1oxfA1 HIS 139 HB2 -0.03 0.14 -0.17 -0.04 3.26 3.16 1oxfA1 HIS 139 HB3 -0.03 -0.07 0.12 -0.04 3.20 3.18 1oxfA1 HIS 139 HD2 -0.05 0.11 -0.21 -0.04 6.97 6.77 1oxfA1 HIS 139 HE1 -0.11 0.19 -0.32 -0.04 7.75 7.47 1oxfA1 LYS 140 H -0.02 0.53 0.02 -0.55 8.42 8.40 1oxfA1 LYS 140 HA 0.03 0.24 0.82 -0.75 4.32 4.66 1oxfA1 LYS 140 HB2 0.01 -0.12 0.03 -0.04 1.87 1.75 1oxfA1 LYS 140 HB3 0.02 -0.10 0.12 -0.04 1.79 1.79 1oxfA1 LYS 140 HG2 0.02 0.14 -0.25 -0.04 1.46 1.33 1oxfA1 LYS 140 HG3 0.01 -0.01 -0.46 -0.04 1.46 0.96 1oxfA1 LYS 140 HD2 0.01 -0.13 -0.25 -0.04 1.69 1.28 1oxfA1 LYS 140 HD3 0.02 -0.08 -0.08 -0.04 1.68 1.50 1oxfA1 LYS 140 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 1oxfA1 LYS 140 HE3 0.02 0.09 -0.19 -0.04 2.99 2.86 1oxfA1 LEU 141 H 0.01 0.13 -0.17 -0.55 8.37 7.79 1oxfA1 LEU 141 HA 0.04 0.18 0.88 -0.75 4.35 4.69 1oxfA1 LEU 141 HB2 -0.03 -0.04 0.00 -0.04 1.64 1.53 1oxfA1 LEU 141 HB3 0.00 0.08 -0.04 -0.04 1.64 1.64 1oxfA1 LEU 141 HG -0.06 0.07 -0.13 -0.04 1.64 1.49 1oxfA1 LEU 141 HD13 -0.20 -0.03 -0.13 -0.04 0.93 0.54 1oxfA1 LEU 141 HD23 0.06 0.01 -0.21 -0.04 0.89 0.71 1oxfA1 GLU 142 H 0.06 0.59 0.22 -0.55 8.60 8.92 1oxfA1 GLU 142 HA 0.08 0.05 0.39 -0.75 4.29 4.06 1oxfA1 GLU 142 HB2 0.06 -0.04 -0.03 -0.04 2.09 2.03 1oxfA1 GLU 142 HB3 0.07 0.01 -0.12 -0.04 1.99 1.91 1oxfA1 GLU 142 HG2 0.05 0.01 -0.12 -0.04 2.34 2.24 1oxfA1 GLU 142 HG3 0.04 0.02 -0.27 -0.04 2.34 2.09 1oxfA1 TYR 143 H 0.19 0.14 0.09 -0.55 8.29 8.16 1oxfA1 TYR 143 HA 0.05 0.12 0.61 -0.75 4.56 4.59 1oxfA1 TYR 143 HB2 0.02 0.04 0.13 -0.04 3.06 3.20 1oxfA1 TYR 143 HB3 0.02 -0.02 0.24 -0.04 2.98 3.18 1oxfA1 TYR 143 HD2 0.01 -0.00 0.03 -0.04 7.15 7.15 1oxfA1 TYR 143 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 1oxfA1 ASN 144 H 0.03 0.54 0.11 -0.55 8.53 8.66 1oxfA1 ASN 144 HA -0.04 0.09 0.45 -0.75 4.76 4.51 1oxfA1 ASN 144 HB2 0.05 -0.06 0.16 -0.04 2.88 2.99 1oxfA1 ASN 144 HB3 0.06 0.16 -0.01 -0.04 2.79 2.96 1oxfA1 ASN 144 HD21 0.05 -0.04 -0.19 -0.04 7.03 6.82 1oxfA1 ASN 144 HD22 0.06 0.08 -0.22 -0.04 7.74 7.63 1oxfA1 TYR 145 H 0.11 0.34 0.17 -0.55 8.29 8.36 1oxfA1 TYR 145 HA 0.01 0.08 0.75 -0.75 4.56 4.64 1oxfA1 TYR 145 HB2 -0.03 -0.06 -0.29 -0.04 3.06 2.64 1oxfA1 TYR 145 HB3 -0.01 0.06 -0.08 -0.04 2.98 2.91 1oxfA1 TYR 145 HD2 -0.00 0.16 0.01 -0.04 7.15 7.28 1oxfA1 TYR 145 HE2 0.09 0.16 -0.01 -0.04 6.85 7.05 1oxfA1 ILE 146 H -0.38 0.05 0.27 -0.55 8.25 7.64 1oxfA1 ILE 146 HA -0.11 0.28 1.04 -0.75 4.18 4.64 1oxfA1 ILE 146 HB -0.11 0.01 0.09 -0.04 1.89 1.85 1oxfA1 ILE 146 HG12 -0.22 0.09 0.12 -0.04 1.49 1.44 1oxfA1 ILE 146 HG13 -0.21 -0.01 -0.21 -0.04 1.21 0.74 1oxfA1 ILE 146 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.66 1oxfA1 ILE 146 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.63 1oxfA1 SER 147 H -0.45 -0.06 0.24 -0.55 8.46 7.65 1oxfA1 SER 147 HA -0.28 0.08 0.69 -0.75 4.49 4.22 1oxfA1 SER 147 HB2 -0.24 0.02 0.16 -0.04 3.95 3.85 1oxfA1 SER 147 HB3 -0.10 0.14 0.15 -0.04 3.93 4.08 1oxfA1 HIS 148 H -0.05 -0.03 0.27 -0.55 8.41 8.06 1oxfA1 HIS 148 HA 0.05 0.38 1.16 -0.75 4.63 5.46 1oxfA1 HIS 148 HB2 0.00 -0.09 0.13 -0.04 3.26 3.27 1oxfA1 HIS 148 HB3 0.01 -0.06 0.03 -0.04 3.20 3.14 1oxfA1 HIS 148 HD2 -0.00 -0.08 0.04 -0.04 6.97 6.88 1oxfA1 HIS 148 HE1 0.06 -0.05 0.01 -0.04 7.75 7.73 1oxfA1 ASN 149 H 0.07 -0.02 0.24 -0.55 8.53 8.28 1oxfA1 ASN 149 HA 0.03 0.55 1.36 -0.75 4.76 5.94 1oxfA1 ASN 149 HB2 0.09 -0.05 0.10 -0.04 2.88 2.98 1oxfA1 ASN 149 HB3 0.24 0.00 0.01 -0.04 2.79 3.00 1oxfA1 ASN 149 HD21 -0.09 0.01 -0.06 -0.04 7.03 6.85 1oxfA1 ASN 149 HD22 -0.16 -0.01 -0.05 -0.04 7.74 7.49 1oxfA1 VAL 150 H 0.02 0.44 0.34 -0.55 8.24 8.49 1oxfA1 VAL 150 HA -0.13 0.09 0.69 -0.75 4.13 4.03 1oxfA1 VAL 150 HB -1.02 0.06 -0.15 -0.04 2.12 0.96 1oxfA1 VAL 150 HG13 -0.24 0.03 -0.00 -0.04 0.97 0.71 1oxfA1 VAL 150 HG23 -0.31 0.00 -0.29 -0.04 0.95 0.31 1oxfA1 TYR 151 H 0.04 0.20 0.16 -0.55 8.29 8.14 1oxfA1 TYR 151 HA -0.60 0.20 0.86 -0.75 4.56 4.26 1oxfA1 TYR 151 HB2 -0.38 -0.05 0.12 -0.04 3.06 2.71 1oxfA1 TYR 151 HB3 -0.20 -0.02 0.23 -0.04 2.98 2.95 1oxfA1 TYR 151 HD2 -0.90 -0.02 -0.08 -0.04 7.15 6.11 1oxfA1 TYR 151 HE2 -0.18 -0.01 -0.07 -0.04 6.85 6.55 1oxfA1 ILE 152 H -0.57 0.78 0.45 -0.55 8.25 8.36 1oxfA1 ILE 152 HA -0.22 0.17 0.82 -0.75 4.18 4.20 1oxfA1 ILE 152 HB -0.95 0.01 0.09 -0.04 1.89 1.01 1oxfA1 ILE 152 HG12 -0.24 0.03 -0.12 -0.04 1.49 1.12 1oxfA1 ILE 152 HG13 0.03 -0.02 -0.11 -0.04 1.21 1.07 1oxfA1 ILE 152 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.63 1oxfA1 ILE 152 HD13 0.00 0.00 -0.22 -0.04 0.88 0.62 1oxfA1 THR 153 H -0.21 0.64 0.42 -0.55 8.28 8.58 1oxfA1 THR 153 HA -0.28 0.14 0.82 -0.75 4.39 4.30 1oxfA1 THR 153 HB -0.15 -0.03 0.14 -0.04 4.32 4.24 1oxfA1 THR 153 HG23 -0.37 0.00 -0.19 -0.04 1.22 0.61 1oxfA1 ALA 154 H -0.11 0.12 0.14 -0.55 8.40 8.00 1oxfA1 ALA 154 HA -0.16 0.19 0.73 -0.75 4.34 4.34 1oxfA1 ALA 154 HB3 -0.06 0.06 0.08 -0.04 1.41 1.44 1oxfA1 ASP 155 H -0.15 0.90 0.14 -0.55 8.40 8.75 1oxfA1 ASP 155 HA -0.06 0.13 0.73 -0.75 4.63 4.69 1oxfA1 ASP 155 HB2 -0.09 0.05 -0.36 -0.04 2.71 2.28 1oxfA1 ASP 155 HB3 -0.11 0.01 -0.21 -0.04 2.70 2.35 1oxfA1 LYS 156 H -0.04 0.24 -0.10 -0.55 8.42 7.96 1oxfA1 LYS 156 HA -0.03 0.11 0.45 -0.75 4.32 4.10 1oxfA1 GLN 157 H -0.02 0.08 -0.17 -0.55 8.47 7.81 1oxfA1 GLN 157 HA -0.01 0.08 0.32 -0.75 4.36 4.00 1oxfA1 LYS 158 H -0.03 0.32 -0.74 -0.55 8.42 7.41 1oxfA1 LYS 158 HA -0.00 0.18 0.81 -0.75 4.32 4.56 1oxfA1 ASN 159 H -0.02 0.35 0.08 -0.55 8.53 8.39 1oxfA1 ASN 159 HA -0.01 -0.07 0.37 -0.75 4.76 4.29 1oxfA1 ASN 159 HB2 0.02 -0.04 -0.05 -0.04 2.88 2.77 1oxfA1 ASN 159 HB3 0.03 0.18 0.06 -0.04 2.79 3.02 1oxfA1 ASN 159 HD21 0.06 0.01 0.03 -0.04 7.03 7.08 1oxfA1 ASN 159 HD22 0.06 0.07 0.07 -0.04 7.74 7.90 1oxfA1 GLY 160 H -0.12 0.24 -0.17 -0.55 8.43 7.84 1oxfA1 GLY 160 HA2 -0.51 0.11 0.64 -0.51 4.01 3.74 1oxfA1 GLY 160 HA3 -0.34 0.38 0.48 -0.51 4.01 4.02 1oxfA1 ILE 161 H -0.61 0.41 0.32 -0.55 8.25 7.82 1oxfA1 ILE 161 HA -0.28 0.10 1.07 -0.75 4.18 4.32 1oxfA1 ILE 161 HB -0.28 0.08 0.13 -0.04 1.89 1.79 1oxfA1 ILE 161 HG12 -0.72 -0.04 -0.09 -0.04 1.49 0.60 1oxfA1 ILE 161 HG13 -0.83 -0.01 0.04 -0.04 1.21 0.37 1oxfA1 ILE 161 HG23 -0.60 -0.02 -0.21 -0.04 0.93 0.05 1oxfA1 ILE 161 HD13 -0.05 -0.01 -0.38 -0.04 0.88 0.40 1oxfA1 LYS 162 H -0.14 0.72 0.40 -0.55 8.42 8.84 1oxfA1 LYS 162 HA -0.01 0.20 0.72 -0.75 4.32 4.47 1oxfA1 LYS 162 HB2 0.02 0.10 0.25 -0.04 1.87 2.20 1oxfA1 LYS 162 HB3 -0.03 -0.03 -0.09 -0.04 1.79 1.59 1oxfA1 LYS 162 HG2 -0.06 0.05 -0.21 -0.04 1.46 1.20 1oxfA1 LYS 162 HG3 -0.01 -0.03 -0.28 -0.04 1.46 1.10 1oxfA1 LYS 162 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1oxfA1 LYS 162 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 1oxfA1 LYS 162 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 1oxfA1 LYS 162 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1oxfA1 ALA 163 H 0.07 0.57 0.39 -0.55 8.40 8.89 1oxfA1 ALA 163 HA 0.03 0.14 0.66 -0.75 4.34 4.41 1oxfA1 ALA 163 HB3 0.11 0.00 -0.09 -0.04 1.41 1.39 1oxfA1 ASN 164 H 0.10 0.33 0.26 -0.55 8.53 8.67 1oxfA1 ASN 164 HA -0.29 0.37 1.05 -0.75 4.76 5.14 1oxfA1 ASN 164 HB2 -0.17 0.02 0.12 -0.04 2.88 2.80 1oxfA1 ASN 164 HB3 0.00 -0.05 0.14 -0.04 2.79 2.85 1oxfA1 ASN 164 HD21 -0.05 -0.04 -0.07 -0.04 7.03 6.83 1oxfA1 ASN 164 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1oxfA1 PHE 165 H -0.51 0.59 0.35 -0.55 8.34 8.22 1oxfA1 PHE 165 HA -0.09 0.08 0.72 -0.75 4.62 4.58 1oxfA1 PHE 165 HB2 -0.08 0.14 0.15 -0.04 3.15 3.33 1oxfA1 PHE 165 HB3 -0.05 -0.03 0.02 -0.04 3.06 2.96 1oxfA1 PHE 165 HD2 -0.14 -0.01 -0.40 -0.04 7.28 6.69 1oxfA1 PHE 165 HE2 -0.29 -0.00 -0.22 -0.04 7.38 6.83 1oxfA1 PHE 165 HZ -0.06 0.03 -0.20 -0.04 7.32 7.05 1oxfA1 LYS 166 H 0.06 0.18 0.23 -0.55 8.42 8.32 1oxfA1 LYS 166 HA -0.10 0.19 1.03 -0.75 4.32 4.69 1oxfA1 LYS 166 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.91 1oxfA1 LYS 166 HB3 -0.05 -0.00 -0.02 -0.04 1.79 1.67 1oxfA1 LYS 166 HG2 -0.07 0.00 -0.05 -0.04 1.46 1.31 1oxfA1 LYS 166 HG3 -0.05 -0.03 -0.08 -0.04 1.46 1.26 1oxfA1 LYS 166 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1oxfA1 LYS 166 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 1oxfA1 LYS 166 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1oxfA1 LYS 166 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1oxfA1 ILE 167 H -0.08 0.57 0.33 -0.55 8.25 8.53 1oxfA1 ILE 167 HA -0.14 0.13 0.90 -0.75 4.18 4.32 1oxfA1 ILE 167 HB -0.06 0.04 0.13 -0.04 1.89 1.97 1oxfA1 ILE 167 HG12 -0.32 0.02 -0.23 -0.04 1.49 0.92 1oxfA1 ILE 167 HG13 -0.10 -0.02 -0.10 -0.04 1.21 0.95 1oxfA1 ILE 167 HG23 -0.56 -0.02 -0.19 -0.04 0.93 0.12 1oxfA1 ILE 167 HD13 0.06 0.04 -0.09 -0.04 0.88 0.86 1oxfA1 ARG 168 H -0.30 0.15 0.13 -0.55 8.46 7.89 1oxfA1 ARG 168 HA -0.17 0.23 0.89 -0.75 4.34 4.53 1oxfA1 ARG 168 HB2 -0.16 -0.03 0.06 -0.04 1.90 1.73 1oxfA1 ARG 168 HB3 -0.10 0.03 -0.13 -0.04 1.80 1.55 1oxfA1 ARG 168 HG2 -0.07 0.02 -0.17 -0.04 1.67 1.41 1oxfA1 ARG 168 HG3 -0.10 -0.06 -0.38 -0.04 1.67 1.09 1oxfA1 ARG 168 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 1oxfA1 ARG 168 HD3 -0.06 0.03 -0.09 -0.04 3.22 3.05 1oxfA1 HIS 169 H -0.04 0.63 0.16 -0.55 8.41 8.62 1oxfA1 HIS 169 HA -0.10 0.13 0.88 -0.75 4.63 4.79 1oxfA1 HIS 169 HB2 0.04 -0.02 0.16 -0.04 3.26 3.41 1oxfA1 HIS 169 HB3 0.02 0.06 -0.02 -0.04 3.20 3.22 1oxfA1 HIS 169 HD2 0.20 0.04 -0.21 -0.04 6.97 6.96 1oxfA1 HIS 169 HE1 0.20 0.19 -0.20 -0.04 7.75 7.90 1oxfA1 ASN 170 H 0.02 0.15 0.05 -0.55 8.53 8.20 1oxfA1 ASN 170 HA 0.02 0.13 0.45 -0.75 4.76 4.60 1oxfA1 ASN 170 HB2 0.03 -0.05 0.03 -0.04 2.88 2.85 1oxfA1 ASN 170 HB3 0.02 0.09 -0.08 -0.04 2.79 2.78 1oxfA1 ASN 170 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1oxfA1 ASN 170 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.63 1oxfA1 ILE 171 H 0.03 0.62 0.29 -0.55 8.25 8.64 1oxfA1 ILE 171 HA 0.04 0.25 0.95 -0.75 4.18 4.66 1oxfA1 ILE 171 HB 0.03 -0.07 -0.09 -0.04 1.89 1.72 1oxfA1 ILE 171 HG12 0.04 0.14 -0.11 -0.04 1.49 1.52 1oxfA1 ILE 171 HG13 0.05 0.05 -0.31 -0.04 1.21 0.96 1oxfA1 ILE 171 HG23 0.02 0.00 0.03 -0.04 0.93 0.95 1oxfA1 ILE 171 HD13 0.04 -0.03 -0.24 -0.04 0.88 0.61 1oxfA1 GLU 172 H 0.03 0.31 0.14 -0.55 8.60 8.53 1oxfA1 GLU 172 HA 0.02 0.09 0.35 -0.75 4.29 4.00 1oxfA1 ASP 173 H 0.02 0.05 -0.31 -0.55 8.40 7.62 1oxfA1 ASP 173 HA 0.01 0.19 0.58 -0.75 4.63 4.66 1oxfA1 ASP 173 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 1oxfA1 ASP 173 HB3 0.01 0.02 0.06 -0.04 2.70 2.76 1oxfA1 GLY 174 H 0.02 0.44 -0.46 -0.55 8.43 7.88 1oxfA1 GLY 174 HA2 0.01 0.02 0.31 -0.51 4.01 3.85 1oxfA1 GLY 174 HA3 0.01 0.11 0.57 -0.51 4.01 4.19 1oxfA1 SER 175 H 0.01 -0.07 -0.43 -0.55 8.46 7.42 1oxfA1 SER 175 HA 0.01 0.17 0.60 -0.75 4.49 4.51 1oxfA1 SER 175 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1oxfA1 SER 175 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 1oxfA1 VAL 176 H 0.01 0.22 0.14 -0.55 8.24 8.06 1oxfA1 VAL 176 HA 0.02 0.24 0.90 -0.75 4.13 4.54 1oxfA1 VAL 176 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 1oxfA1 VAL 176 HG13 -0.02 -0.01 -0.40 -0.04 0.97 0.49 1oxfA1 VAL 176 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.58 1oxfA1 GLN 177 H 0.08 0.81 0.22 -0.55 8.47 9.03 1oxfA1 GLN 177 HA 0.08 0.12 0.79 -0.75 4.36 4.59 1oxfA1 GLN 177 HB2 0.10 -0.02 0.01 -0.04 2.15 2.19 1oxfA1 GLN 177 HB3 0.19 0.03 0.16 -0.04 2.02 2.36 1oxfA1 GLN 177 HG2 0.21 -0.07 -0.11 -0.04 2.40 2.39 1oxfA1 GLN 177 HG3 0.35 0.07 -0.35 -0.04 2.39 2.42 1oxfA1 GLN 177 HE21 0.15 0.41 -0.01 -0.04 6.97 7.47 1oxfA1 GLN 177 HE22 0.22 0.41 0.08 -0.04 7.69 8.36 1oxfA1 LEU 178 H 0.05 0.16 0.17 -0.55 8.37 8.20 1oxfA1 LEU 178 HA -0.03 0.21 0.75 -0.75 4.35 4.53 1oxfA1 LEU 178 HB2 0.01 -0.03 0.18 -0.04 1.64 1.76 1oxfA1 LEU 178 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 1oxfA1 LEU 178 HG -0.02 0.01 -0.00 -0.04 1.64 1.59 1oxfA1 LEU 178 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 1oxfA1 LEU 178 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.65 1oxfA1 ALA 179 H -0.09 0.54 0.27 -0.55 8.40 8.58 1oxfA1 ALA 179 HA -0.43 0.22 0.71 -0.75 4.34 4.07 1oxfA1 ALA 179 HB3 -0.18 -0.01 -0.02 -0.04 1.41 1.16 1oxfA1 ASP 180 H -0.11 0.67 0.20 -0.55 8.40 8.62 1oxfA1 ASP 180 HA -0.10 0.07 0.81 -0.75 4.63 4.65 1oxfA1 ASP 180 HB2 0.00 -0.03 0.14 -0.04 2.71 2.78 1oxfA1 ASP 180 HB3 0.17 -0.05 0.19 -0.04 2.70 2.98 1oxfA1 HIS 181 H -0.30 0.75 0.50 -0.55 8.41 8.81 1oxfA1 HIS 181 HA -0.27 0.21 0.99 -0.75 4.63 4.80 1oxfA1 HIS 181 HB2 -1.97 0.06 0.18 -0.04 3.26 1.50 1oxfA1 HIS 181 HB3 -0.87 0.01 -0.13 -0.04 3.20 2.17 1oxfA1 HIS 181 HD2 0.01 0.04 -0.19 -0.04 6.97 6.78 1oxfA1 HIS 181 HE1 -0.06 -0.05 -0.09 -0.04 7.75 7.51 1oxfA1 TYR 182 H 0.03 0.54 0.42 -0.55 8.29 8.73 1oxfA1 TYR 182 HA 0.02 0.16 1.03 -0.75 4.56 5.02 1oxfA1 TYR 182 HB2 0.08 -0.01 0.25 -0.04 3.06 3.33 1oxfA1 TYR 182 HB3 0.06 0.02 0.08 -0.04 2.98 3.10 1oxfA1 TYR 182 HD2 0.14 0.05 -0.06 -0.04 7.15 7.24 1oxfA1 TYR 182 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.70 1oxfA1 GLN 183 H 0.12 0.81 0.45 -0.55 8.47 9.30 1oxfA1 GLN 183 HA 0.13 0.36 1.25 -0.75 4.36 5.35 1oxfA1 GLN 183 HB2 0.25 -0.05 -0.19 -0.04 2.15 2.11 1oxfA1 GLN 183 HB3 0.22 -0.06 0.03 -0.04 2.02 2.17 1oxfA1 GLN 183 HG2 0.13 -0.02 -0.33 -0.04 2.40 2.15 1oxfA1 GLN 183 HG3 0.18 0.09 -0.08 -0.04 2.39 2.54 1oxfA1 GLN 183 HE21 0.17 -0.02 -0.18 -0.04 6.97 6.90 1oxfA1 GLN 183 HE22 0.19 0.01 -0.22 -0.04 7.69 7.63 1oxfA1 GLN 184 H 0.10 0.68 0.38 -0.55 8.47 9.08 1oxfA1 GLN 184 HA 0.01 0.20 0.99 -0.75 4.36 4.81 1oxfA1 GLN 184 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.06 1oxfA1 GLN 184 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 1oxfA1 GLN 184 HG2 0.03 -0.01 -0.26 -0.04 2.40 2.12 1oxfA1 GLN 184 HG3 -0.01 0.12 0.02 -0.04 2.39 2.47 1oxfA1 GLN 184 HE21 0.00 -0.05 -0.09 -0.04 6.97 6.80 1oxfA1 GLN 184 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.59 1oxfA1 ASN 185 H -0.09 0.68 0.34 -0.55 8.53 8.92 1oxfA1 ASN 185 HA 0.11 0.42 1.18 -0.75 4.76 5.72 1oxfA1 ASN 185 HB2 -0.25 -0.13 0.08 -0.04 2.88 2.54 1oxfA1 ASN 185 HB3 0.01 0.04 -0.05 -0.04 2.79 2.74 1oxfA1 ASN 185 HD21 0.26 -0.02 -0.15 -0.04 7.03 7.08 1oxfA1 ASN 185 HD22 -0.23 0.00 -0.16 -0.04 7.74 7.31 1oxfA1 THR 186 H 0.17 0.54 0.37 -0.55 8.28 8.81 1oxfA1 THR 186 HA 0.07 0.23 0.86 -0.75 4.39 4.79 1oxfA1 THR 186 HB 0.07 0.18 0.09 -0.04 4.32 4.62 1oxfA1 THR 186 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.95 1oxfA1 PRO 187 HA 0.23 0.08 0.72 -0.51 4.44 4.96 1oxfA1 PRO 187 HB2 0.09 0.08 0.04 -0.04 2.28 2.45 1oxfA1 PRO 187 HB3 0.13 -0.03 0.12 -0.04 2.02 2.20 1oxfA1 PRO 187 HG2 0.10 0.03 0.10 -0.04 2.03 2.22 1oxfA1 PRO 187 HG3 0.14 0.08 0.11 -0.04 2.03 2.32 1oxfA1 PRO 187 HD2 0.13 0.17 0.24 -0.04 3.68 4.17 1oxfA1 PRO 187 HD3 0.36 0.12 0.22 -0.04 3.65 4.32 1oxfA1 ILE 188 H 0.10 0.61 0.26 -0.55 8.25 8.68 1oxfA1 ILE 188 HA 0.07 0.11 0.71 -0.75 4.18 4.31 1oxfA1 ILE 188 HB 0.05 0.11 -0.22 -0.04 1.89 1.78 1oxfA1 ILE 188 HG12 0.06 -0.04 -0.10 -0.04 1.49 1.37 1oxfA1 ILE 188 HG13 0.09 -0.10 -0.32 -0.04 1.21 0.84 1oxfA1 ILE 188 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 1oxfA1 ILE 188 HD13 0.01 0.00 -0.12 -0.04 0.88 0.74 1oxfA1 GLY 189 H 0.05 0.10 0.07 -0.55 8.43 8.11 1oxfA1 GLY 189 HA2 0.03 0.11 0.61 -0.51 4.01 4.25 1oxfA1 GLY 189 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1oxfA1 ASP 190 H 0.02 0.10 0.15 -0.55 8.40 8.12 1oxfA1 ASP 190 HA 0.03 0.22 0.66 -0.75 4.63 4.78 1oxfA1 GLY 191 H 0.02 -0.16 -0.31 -0.55 8.43 7.43 1oxfA1 GLY 191 HA2 0.00 0.03 0.40 -0.51 4.01 3.94 1oxfA1 GLY 191 HA3 0.00 0.02 0.27 -0.51 4.01 3.80 1oxfA1 PRO 192 HA 0.00 0.08 0.49 -0.51 4.44 4.50 1oxfA1 PRO 192 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 1oxfA1 PRO 192 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1oxfA1 PRO 192 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 1oxfA1 PRO 192 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1oxfA1 PRO 192 HD2 -0.01 0.12 0.19 -0.04 3.68 3.95 1oxfA1 PRO 192 HD3 -0.00 0.03 0.24 -0.04 3.65 3.88 1oxfA1 VAL 193 H 0.01 0.23 0.21 -0.55 8.24 8.13 1oxfA1 VAL 193 HA -0.07 0.20 0.52 -0.75 4.13 4.02 1oxfA1 VAL 193 HB -0.09 -0.04 -0.03 -0.04 2.12 1.92 1oxfA1 VAL 193 HG13 -0.05 0.04 -0.33 -0.04 0.97 0.59 1oxfA1 VAL 193 HG23 0.17 0.01 -0.17 -0.04 0.95 0.92 1oxfA1 LEU 194 H -0.07 0.18 0.02 -0.55 8.37 7.95 1oxfA1 LEU 194 HA -0.02 0.12 0.73 -0.75 4.35 4.43 1oxfA1 LEU 194 HB2 -0.09 -0.05 -0.19 -0.04 1.64 1.27 1oxfA1 LEU 194 HB3 -0.07 0.17 -0.23 -0.04 1.64 1.47 1oxfA1 LEU 194 HG -0.09 0.01 -0.06 -0.04 1.64 1.46 1oxfA1 LEU 194 HD13 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1oxfA1 LEU 194 HD23 -0.15 0.00 -0.14 -0.04 0.89 0.57 1oxfA1 LEU 195 H 0.01 0.18 0.08 -0.55 8.37 8.10 1oxfA1 LEU 195 HA -0.00 0.15 0.62 -0.75 4.35 4.37 1oxfA1 LEU 195 HB2 0.00 -0.04 0.16 -0.04 1.64 1.72 1oxfA1 LEU 195 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.55 1oxfA1 LEU 195 HG 0.02 0.06 -0.09 -0.04 1.64 1.59 1oxfA1 LEU 195 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.84 1oxfA1 LEU 195 HD23 -0.03 0.05 -0.32 -0.04 0.89 0.56 1oxfA1 PRO 196 HA 0.29 0.06 0.46 -0.51 4.44 4.74 1oxfA1 PRO 196 HB2 0.23 0.22 0.03 -0.04 2.28 2.71 1oxfA1 PRO 196 HB3 0.13 0.14 0.10 -0.04 2.02 2.35 1oxfA1 PRO 196 HG2 -0.00 -0.06 -0.20 -0.04 2.03 1.73 1oxfA1 PRO 196 HG3 0.04 -0.02 -0.05 -0.04 2.03 1.95 1oxfA1 PRO 196 HD2 -0.10 0.02 0.11 -0.04 3.68 3.67 1oxfA1 PRO 196 HD3 0.01 0.31 0.14 -0.04 3.65 4.07 1oxfA1 ASP 197 H 0.20 0.08 0.14 -0.55 8.40 8.27 1oxfA1 ASP 197 HA -0.01 0.04 0.64 -0.75 4.63 4.54 1oxfA1 ASP 197 HB2 -0.51 0.01 0.09 -0.04 2.71 2.25 1oxfA1 ASP 197 HB3 -0.10 0.00 0.13 -0.04 2.70 2.70 1oxfA1 ASN 198 H -0.08 0.02 0.18 -0.55 8.53 8.10 1oxfA1 ASN 198 HA -0.34 0.30 0.57 -0.75 4.76 4.54 1oxfA1 ASN 198 HB2 -0.04 -0.06 0.16 -0.04 2.88 2.91 1oxfA1 ASN 198 HB3 -0.60 0.02 0.08 -0.04 2.79 2.25 1oxfA1 ASN 198 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 1oxfA1 ASN 198 HD22 0.21 -0.00 0.04 -0.04 7.74 7.94 1oxfA1 HIS 199 H -0.64 0.58 0.46 -0.55 8.41 8.26 1oxfA1 HIS 199 HA 0.05 -0.02 0.55 -0.75 4.63 4.46 1oxfA1 HIS 199 HB2 0.01 0.12 0.29 -0.04 3.26 3.64 1oxfA1 HIS 199 HB3 -0.10 0.13 -0.08 -0.04 3.20 3.10 1oxfA1 HIS 199 HD2 -0.04 0.11 -0.10 -0.04 6.97 6.90 1oxfA1 HIS 199 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 1oxfA1 TYR 200 H 0.36 0.73 0.44 -0.55 8.29 9.26 1oxfA1 TYR 200 HA -0.04 0.32 1.29 -0.75 4.56 5.37 1oxfA1 TYR 200 HB2 0.05 -0.06 -0.06 -0.04 3.06 2.94 1oxfA1 TYR 200 HB3 0.02 0.01 -0.05 -0.04 2.98 2.92 1oxfA1 TYR 200 HD2 0.09 -0.02 -0.13 -0.04 7.15 7.05 1oxfA1 TYR 200 HE2 -0.00 0.00 -0.07 -0.04 6.85 6.74 1oxfA1 LEU 201 H 0.05 0.52 0.38 -0.55 8.37 8.76 1oxfA1 LEU 201 HA -0.01 0.19 0.76 -0.75 4.35 4.53 1oxfA1 LEU 201 HB2 -0.07 -0.03 0.12 -0.04 1.64 1.62 1oxfA1 LEU 201 HB3 -0.05 0.03 -0.09 -0.04 1.64 1.49 1oxfA1 LEU 201 HG 0.06 -0.02 -0.18 -0.04 1.64 1.45 1oxfA1 LEU 201 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 1oxfA1 LEU 201 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 1oxfA1 SER 202 H -0.00 0.76 0.26 -0.55 8.46 8.93 1oxfA1 SER 202 HA 0.04 0.17 0.81 -0.75 4.49 4.75 1oxfA1 SER 202 HB2 -0.01 -0.08 -0.08 -0.04 3.95 3.74 1oxfA1 SER 202 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 1oxfA1 THR 203 H 0.08 0.60 0.25 -0.55 8.28 8.67 1oxfA1 THR 203 HA 0.06 0.35 1.19 -0.75 4.39 5.23 1oxfA1 THR 203 HB 0.06 0.04 0.09 -0.04 4.32 4.48 1oxfA1 THR 203 HG23 0.03 -0.02 -0.41 -0.04 1.22 0.78 1oxfA1 GLN 204 H 0.12 0.87 0.39 -0.55 8.47 9.31 1oxfA1 GLN 204 HA 0.16 0.09 0.79 -0.75 4.36 4.64 1oxfA1 SER 205 H 0.20 0.17 0.13 -0.55 8.46 8.42 1oxfA1 SER 205 HA 0.03 0.32 1.12 -0.75 4.49 5.20 1oxfA1 SER 205 HB2 0.08 -0.02 -0.04 -0.04 3.95 3.93 1oxfA1 SER 205 HB3 -0.13 -0.07 -0.02 -0.04 3.93 3.67 1oxfA1 ALA 206 H -0.01 0.26 0.14 -0.55 8.40 8.23 1oxfA1 ALA 206 HA 0.05 0.04 0.62 -0.75 4.34 4.30 1oxfA1 ALA 206 HB3 0.07 0.03 0.01 -0.04 1.41 1.48 1oxfA1 LEU 207 H -0.02 0.13 0.15 -0.55 8.37 8.08 1oxfA1 LEU 207 HA -0.05 0.29 0.99 -0.75 4.35 4.83 1oxfA1 LEU 207 HB2 -0.36 0.00 0.02 -0.04 1.64 1.25 1oxfA1 LEU 207 HB3 -0.77 0.06 0.01 -0.04 1.64 0.89 1oxfA1 LEU 207 HG -0.14 -0.08 -0.16 -0.04 1.64 1.22 1oxfA1 LEU 207 HD13 -0.41 -0.01 -0.07 -0.04 0.93 0.40 1oxfA1 LEU 207 HD23 -0.14 0.01 -0.14 -0.04 0.89 0.58 1oxfA1 SER 208 H 0.14 0.62 0.41 -0.55 8.46 9.09 1oxfA1 SER 208 HA 0.27 0.15 0.66 -0.75 4.49 4.82 1oxfA1 SER 208 HB2 0.11 -0.06 0.18 -0.04 3.95 4.14 1oxfA1 SER 208 HB3 0.10 0.07 -0.20 -0.04 3.93 3.86 1oxfA1 LYS 209 H 0.12 0.26 0.22 -0.55 8.42 8.46 1oxfA1 LYS 209 HA 0.13 0.14 0.92 -0.75 4.32 4.75 1oxfA1 LYS 209 HB2 0.02 -0.02 -0.00 -0.04 1.87 1.82 1oxfA1 LYS 209 HB3 0.06 0.11 -0.04 -0.04 1.79 1.87 1oxfA1 LYS 209 HG2 -0.17 -0.09 -0.38 -0.04 1.46 0.78 1oxfA1 LYS 209 HG3 -0.24 0.01 -0.05 -0.04 1.46 1.14 1oxfA1 LYS 209 HD2 -0.47 0.03 0.06 -0.04 1.69 1.26 1oxfA1 LYS 209 HD3 -0.45 0.08 0.10 -0.04 1.68 1.36 1oxfA1 LYS 209 HE2 -1.61 -0.05 0.01 -0.04 2.99 1.30 1oxfA1 LYS 209 HE3 -0.61 -0.04 0.03 -0.04 2.99 2.32 1oxfA1 ASP 210 H 0.89 0.22 0.09 -0.55 8.40 9.05 1oxfA1 ASP 210 HA 0.06 0.15 0.67 -0.75 4.63 4.76 1oxfA1 ASP 210 HB2 -0.01 0.04 0.06 -0.04 2.71 2.75 1oxfA1 ASP 210 HB3 -0.27 0.02 0.18 -0.04 2.70 2.59 1oxfA1 PRO 211 HA 0.04 0.12 0.38 -0.51 4.44 4.47 1oxfA1 PRO 211 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1oxfA1 PRO 211 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 1oxfA1 PRO 211 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1oxfA1 PRO 211 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1oxfA1 PRO 211 HD2 0.03 0.04 0.28 -0.04 3.68 3.99 1oxfA1 PRO 211 HD3 0.05 0.28 0.23 -0.04 3.65 4.16 1oxfA1 ASN 212 H -0.01 0.02 -0.46 -0.55 8.53 7.54 1oxfA1 ASN 212 HA -0.01 0.23 0.75 -0.75 4.76 4.98 1oxfA1 ASN 212 HB2 -0.02 -0.02 0.01 -0.04 2.88 2.80 1oxfA1 ASN 212 HB3 -0.02 0.00 0.14 -0.04 2.79 2.87 1oxfA1 ASN 212 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 1oxfA1 ASN 212 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 1oxfA1 GLU 213 H -0.06 0.60 -0.31 -0.55 8.60 8.29 1oxfA1 GLU 213 HA -0.11 0.07 0.90 -0.75 4.29 4.40 1oxfA1 GLU 213 HB2 -0.31 -0.07 -0.01 -0.04 2.09 1.66 1oxfA1 GLU 213 HB3 -0.64 0.10 0.18 -0.04 1.99 1.60 1oxfA1 GLU 213 HG2 -0.84 -0.02 -0.07 -0.04 2.34 1.36 1oxfA1 GLU 213 HG3 -0.32 0.20 -0.26 -0.04 2.34 1.92 1oxfA1 LYS 214 H -0.04 0.10 0.13 -0.55 8.42 8.05 1oxfA1 LYS 214 HA 0.01 0.17 0.56 -0.75 4.32 4.31 1oxfA1 LYS 214 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1oxfA1 LYS 214 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.79 1oxfA1 LYS 214 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.36 1oxfA1 LYS 214 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1oxfA1 LYS 214 HD2 -0.00 0.07 -0.11 -0.04 1.69 1.61 1oxfA1 LYS 214 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.56 1oxfA1 LYS 214 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1oxfA1 LYS 214 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1oxfA1 ARG 215 H -0.02 -0.05 -0.04 -0.55 8.46 7.80 1oxfA1 ARG 215 HA 0.03 0.08 0.53 -0.75 4.34 4.22 1oxfA1 ARG 215 HB2 0.01 -0.05 0.01 -0.04 1.90 1.83 1oxfA1 ARG 215 HB3 0.05 0.13 0.09 -0.04 1.80 2.03 1oxfA1 ARG 215 HG2 0.01 0.04 0.04 -0.04 1.67 1.73 1oxfA1 ARG 215 HG3 -0.00 -0.10 0.03 -0.04 1.67 1.56 1oxfA1 ARG 215 HD2 0.02 0.06 -0.00 -0.04 3.22 3.25 1oxfA1 ARG 215 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1oxfA1 ASP 216 H 0.05 0.16 0.23 -0.55 8.40 8.29 1oxfA1 ASP 216 HA 0.05 0.09 0.55 -0.75 4.63 4.56 1oxfA1 ASP 216 HB2 0.01 0.04 0.28 -0.04 2.71 3.00 1oxfA1 ASP 216 HB3 0.04 -0.02 0.32 -0.04 2.70 3.00 1oxfA1 HIS 217 H -0.09 0.26 0.31 -0.55 8.41 8.34 1oxfA1 HIS 217 HA 0.09 0.06 0.75 -0.75 4.63 4.78 1oxfA1 HIS 217 HB2 0.08 0.17 0.20 -0.04 3.26 3.67 1oxfA1 HIS 217 HB3 0.04 -0.02 -0.34 -0.04 3.20 2.83 1oxfA1 HIS 217 HD2 0.06 -0.02 -0.19 -0.04 6.97 6.78 1oxfA1 HIS 217 HE1 -0.01 0.20 0.08 -0.04 7.75 7.97 1oxfA1 MET 218 H 0.27 0.57 0.32 -0.55 8.47 9.08 1oxfA1 MET 218 HA 0.12 0.24 0.92 -0.75 4.52 5.04 1oxfA1 MET 218 HB2 0.16 0.04 -0.12 -0.04 2.15 2.19 1oxfA1 MET 218 HB3 0.20 -0.08 0.01 -0.04 2.03 2.11 1oxfA1 MET 218 HG2 0.17 -0.00 -0.53 -0.04 2.63 2.22 1oxfA1 MET 218 HG3 0.12 0.06 0.02 -0.04 2.56 2.73 1oxfA1 MET 218 HE3 -0.21 -0.01 -0.24 -0.04 2.10 1.60 1oxfA1 VAL 219 H 0.20 0.64 0.31 -0.55 8.24 8.83 1oxfA1 VAL 219 HA 0.14 0.19 1.03 -0.75 4.13 4.73 1oxfA1 VAL 219 HB 0.14 -0.08 -0.16 -0.04 2.12 1.98 1oxfA1 VAL 219 HG13 0.06 0.02 -0.16 -0.04 0.97 0.84 1oxfA1 VAL 219 HG23 0.18 -0.01 -0.13 -0.04 0.95 0.95 1oxfA1 LEU 220 H 0.08 0.81 0.37 -0.55 8.37 9.08 1oxfA1 LEU 220 HA 0.03 0.31 1.09 -0.75 4.35 5.02 1oxfA1 LEU 220 HB2 0.13 -0.05 -0.27 -0.04 1.64 1.42 1oxfA1 LEU 220 HB3 0.22 -0.00 -0.02 -0.04 1.64 1.80 1oxfA1 LEU 220 HG -0.00 0.02 -0.44 -0.04 1.64 1.17 1oxfA1 LEU 220 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.67 1oxfA1 LEU 220 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.66 1oxfA1 LEU 221 H -0.01 0.60 0.31 -0.55 8.37 8.72 1oxfA1 LEU 221 HA -0.12 0.27 1.06 -0.75 4.35 4.81 1oxfA1 LEU 221 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.55 1oxfA1 LEU 221 HB3 0.02 -0.01 0.14 -0.04 1.64 1.74 1oxfA1 LEU 221 HG -0.09 0.03 -0.32 -0.04 1.64 1.22 1oxfA1 LEU 221 HD13 -0.24 0.04 0.04 -0.04 0.93 0.73 1oxfA1 LEU 221 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 1oxfA1 GLU 222 H -0.29 0.66 0.35 -0.55 8.60 8.78 1oxfA1 GLU 222 HA -0.07 0.37 1.08 -0.75 4.29 4.92 1oxfA1 GLU 222 HB2 -0.11 -0.03 -0.08 -0.04 2.09 1.83 1oxfA1 GLU 222 HB3 -0.07 0.03 -0.15 -0.04 1.99 1.76 1oxfA1 GLU 222 HG2 -0.07 0.02 -0.09 -0.04 2.34 2.16 1oxfA1 GLU 222 HG3 -0.08 -0.10 -0.46 -0.04 2.34 1.66 1oxfA1 PHE 223 H 0.10 0.59 0.33 -0.55 8.34 8.80 1oxfA1 PHE 223 HA 0.04 0.37 0.85 -0.75 4.62 5.12 1oxfA1 PHE 223 HB2 0.01 -0.10 0.17 -0.04 3.15 3.19 1oxfA1 PHE 223 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 1oxfA1 PHE 223 HD2 0.04 0.12 -0.12 -0.04 7.28 7.28 1oxfA1 PHE 223 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 1oxfA1 PHE 223 HZ 0.00 -0.05 -0.08 -0.04 7.32 7.16 1oxfA1 VAL 224 H 0.12 0.76 0.33 -0.55 8.24 8.90 1oxfA1 VAL 224 HA 0.05 0.32 1.18 -0.75 4.13 4.93 1oxfA1 VAL 224 HB 0.03 -0.02 0.00 -0.04 2.12 2.09 1oxfA1 VAL 224 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.63 1oxfA1 VAL 224 HG23 0.01 0.01 -0.34 -0.04 0.95 0.59 1oxfA1 THR 225 H 0.01 0.65 0.36 -0.55 8.28 8.75 1oxfA1 THR 225 HA -0.03 0.24 1.14 -0.75 4.39 4.99 1oxfA1 THR 225 HB -0.01 -0.08 0.06 -0.04 4.32 4.26 1oxfA1 THR 225 HG23 -0.01 0.07 0.02 -0.04 1.22 1.25 1oxfA1 ALA 226 H -0.21 0.76 0.37 -0.55 8.40 8.77 1oxfA1 ALA 226 HA -0.11 0.22 0.93 -0.75 4.34 4.62 1oxfA1 ALA 226 HB3 -0.77 -0.03 0.11 -0.04 1.41 0.69 1oxfA1 ALA 227 H 0.09 0.68 0.42 -0.55 8.40 9.05 1oxfA1 ALA 227 HA 0.05 0.08 0.48 -0.75 4.34 4.19 1oxfA1 ALA 227 HB3 0.03 0.01 -0.05 -0.04 1.41 1.35 1oxfA1 GLY 228 H 0.10 0.18 0.07 -0.55 8.43 8.23 1oxfA1 GLY 228 HA2 0.15 0.05 0.21 -0.51 4.01 3.91 1oxfA1 GLY 228 HA3 0.34 0.14 0.62 -0.51 4.01 4.59