============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 9 1.000 62.856 61.560 -2.353 -99.200 -91.000 TYR 13 0.840 53.388 58.637 -6.671 -99.200 -91.000 TYR 15 0.840 58.637 50.915 -11.920 -99.200 -91.000 HIS 18 0.900 51.590 55.322 -4.454 -99.200 -91.000 TYR 20 0.840 55.713 52.299 5.711 -99.200 -91.000 HIS 21 0.900 54.028 61.766 2.022 -99.200 -91.000 TYR 34 0.840 77.611 61.074 12.723 -99.200 -91.000 TRP 36 1.040 77.721 59.964 5.538 -99.200 -91.000 TRP6 36 1.020 78.212 58.337 7.173 -99.200 -91.000 TYR 43 0.840 70.601 64.090 6.085 -99.200 -91.000 PHE 44 1.000 74.473 64.673 14.928 -99.200 -91.000 PHE 46 1.000 68.930 62.861 17.993 -99.200 -91.000 TYR 50 0.840 59.703 53.367 13.504 -99.200 -91.000 HIS 57 0.900 71.505 53.377 10.839 -99.200 -91.000 HIS 59 0.900 78.858 47.166 17.341 -99.200 -91.000 PHE 80 1.000 65.574 18.504 7.916 -99.200 -91.000 TYR 81 0.840 66.582 19.067 17.128 -99.200 -91.000 TYR 88 0.840 68.211 33.838 20.160 -99.200 -91.000 TYR 91 0.840 73.645 35.910 25.250 -99.200 -91.000 PHE 96 1.000 66.257 39.843 28.005 -99.200 -91.000 TYR 98 0.840 60.553 35.952 31.589 -99.200 -91.000 HIS 99 0.900 60.828 27.711 33.879 -99.200 -91.000 TRP 121 1.040 48.252 29.699 31.315 -99.200 -91.000 TRP6 121 1.020 46.841 31.363 32.236 -99.200 -91.000 TYR 123 0.840 40.342 28.911 24.778 -99.200 -91.000 TYR 131 0.840 37.974 27.625 20.181 -99.200 -91.000 PHE 137 1.000 45.122 43.203 22.711 -99.200 -91.000 PHE 142 1.000 51.820 49.995 15.069 -99.200 -91.000 TRP 143 1.040 49.112 44.196 19.092 -99.200 -91.000 TRP6 143 1.020 48.970 41.978 18.297 -99.200 -91.000 TYR 159 0.840 39.518 51.450 13.843 -99.200 -91.000 PHE 162 1.000 43.315 47.981 6.082 -99.200 -91.000 PHE 165 1.000 37.856 45.980 12.394 -99.200 -91.000 PHE 169 1.000 42.682 40.291 19.875 -99.200 -91.000 TYR 174 0.840 49.979 53.253 28.513 -99.200 -91.000 PHE 192 1.000 46.743 45.477 30.449 -99.200 -91.000 TYR 210 0.840 49.495 51.211 33.632 -99.200 -91.000 HIS 221 0.900 41.352 40.052 39.770 -99.200 -91.000 PHE 225 1.000 52.728 43.224 33.100 -99.200 -91.000 TRP 240 1.040 70.191 43.911 30.336 -99.200 -91.000 TRP6 240 1.020 70.757 43.476 28.088 -99.200 -91.000 TYR 245 0.840 63.907 52.936 34.155 -99.200 -91.000 TYR 264 0.840 67.765 37.034 9.351 -99.200 -91.000 HIS 284 0.900 53.142 30.018 16.505 -99.200 -91.000 TYR 288 0.840 63.331 32.791 5.674 -99.200 -91.000 TRP 353 1.040 55.990 75.459 13.557 -99.200 -91.000 TRP6 353 1.020 56.185 75.184 15.887 -99.200 -91.000 TRP 356 1.040 55.945 66.729 6.421 -99.200 -91.000 TRP6 356 1.020 56.375 64.404 6.412 -99.200 -91.000 HIS 373 0.900 49.021 61.165 16.404 -99.200 -91.000 PHE 379 1.000 63.695 65.601 18.987 -99.200 -91.000 PHE 404 1.000 59.807 75.958 11.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oatA1 GLY 36 HA2 -0.01 -0.06 0.11 -0.51 4.01 3.54 2oatA1 GLY 36 HA3 -0.01 -0.02 0.17 -0.51 4.01 3.64 2oatA1 PRO 37 HA -0.01 0.12 0.64 -0.51 4.44 4.68 2oatA1 PRO 37 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.27 2oatA1 PRO 37 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 2oatA1 PRO 37 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 2oatA1 PRO 37 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2oatA1 PRO 37 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 2oatA1 PRO 37 HD3 -0.01 0.08 0.16 -0.04 3.65 3.84 2oatA1 PRO 38 HA -0.02 0.02 0.42 -0.51 4.44 4.35 2oatA1 PRO 38 HB2 -0.03 -0.00 -0.05 -0.04 2.28 2.16 2oatA1 PRO 38 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 2oatA1 PRO 38 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2oatA1 PRO 38 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 2oatA1 PRO 38 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 2oatA1 PRO 38 HD3 -0.01 0.23 0.28 -0.04 3.65 4.11 2oatA1 THR 39 H -0.05 0.04 0.17 -0.55 8.28 7.89 2oatA1 THR 39 HA -0.05 0.26 0.61 -0.75 4.39 4.46 2oatA1 THR 39 HB -0.03 0.20 0.11 -0.04 4.32 4.55 2oatA1 THR 39 HG23 -0.07 -0.07 -0.04 -0.04 1.22 1.01 2oatA1 SER 40 H -0.11 0.21 0.16 -0.55 8.46 8.17 2oatA1 SER 40 HA -0.37 0.11 0.37 -0.75 4.49 3.84 2oatA1 SER 40 HB2 -0.11 0.03 0.16 -0.04 3.95 3.99 2oatA1 SER 40 HB3 -0.33 0.09 -0.01 -0.04 3.93 3.63 2oatA1 ASP 41 H -0.19 0.10 -0.13 -0.55 8.40 7.63 2oatA1 ASP 41 HA -0.20 0.13 0.42 -0.75 4.63 4.22 2oatA1 ASP 41 HB2 -0.04 -0.03 0.08 -0.04 2.71 2.68 2oatA1 ASP 41 HB3 -0.01 0.07 -0.08 -0.04 2.70 2.64 2oatA1 ASP 42 H -0.13 0.04 -0.33 -0.55 8.40 7.44 2oatA1 ASP 42 HA -0.02 0.11 0.41 -0.75 4.63 4.38 2oatA1 ASP 42 HB2 -0.06 0.05 0.12 -0.04 2.71 2.79 2oatA1 ASP 42 HB3 -0.01 0.09 -0.05 -0.04 2.70 2.69 2oatA1 ILE 43 H -0.20 0.49 -0.20 -0.55 8.25 7.80 2oatA1 ILE 43 HA -0.01 0.06 0.47 -0.75 4.18 3.95 2oatA1 ILE 43 HB -0.32 0.08 0.14 -0.04 1.89 1.75 2oatA1 ILE 43 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.42 2oatA1 ILE 43 HG13 -0.07 -0.00 -0.09 -0.04 1.21 1.01 2oatA1 ILE 43 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 2oatA1 ILE 43 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.62 2oatA1 PHE 44 H -0.40 0.44 -0.15 -0.55 8.34 7.68 2oatA1 PHE 44 HA 0.05 0.05 0.33 -0.75 4.62 4.29 2oatA1 PHE 44 HB2 0.02 0.05 -0.01 -0.04 3.15 3.17 2oatA1 PHE 44 HB3 0.03 0.01 -0.04 -0.04 3.06 3.02 2oatA1 PHE 44 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.16 2oatA1 PHE 44 HE2 0.01 -0.01 -0.26 -0.04 7.38 7.08 2oatA1 PHE 44 HZ 0.00 -0.02 -0.43 -0.04 7.32 6.83 2oatA1 GLU 45 H 0.11 0.42 -0.21 -0.55 8.60 8.38 2oatA1 GLU 45 HA 0.11 0.05 0.54 -0.75 4.29 4.23 2oatA1 GLU 45 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 2oatA1 GLU 45 HB3 0.05 0.18 0.22 -0.04 1.99 2.40 2oatA1 GLU 45 HG2 0.08 0.06 -0.74 -0.04 2.34 1.70 2oatA1 GLU 45 HG3 0.04 -0.03 -0.08 -0.04 2.34 2.23 2oatA1 ARG 46 H 0.11 0.49 -0.22 -0.55 8.46 8.28 2oatA1 ARG 46 HA 0.18 0.03 0.43 -0.75 4.34 4.22 2oatA1 ARG 46 HB2 0.11 0.11 0.14 -0.04 1.90 2.23 2oatA1 ARG 46 HB3 0.13 0.07 0.08 -0.04 1.80 2.04 2oatA1 ARG 46 HG2 0.27 -0.03 -0.06 -0.04 1.67 1.81 2oatA1 ARG 46 HG3 0.27 -0.02 0.05 -0.04 1.67 1.93 2oatA1 ARG 46 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 2oatA1 ARG 46 HD3 0.07 -0.01 -0.00 -0.04 3.22 3.24 2oatA1 GLU 47 H 0.17 0.38 -0.19 -0.55 8.60 8.41 2oatA1 GLU 47 HA 0.17 0.02 0.49 -0.75 4.29 4.20 2oatA1 GLU 47 HB2 0.17 0.09 0.10 -0.04 2.09 2.41 2oatA1 GLU 47 HB3 0.14 -0.00 -0.00 -0.04 1.99 2.08 2oatA1 GLU 47 HG2 0.12 -0.04 -0.00 -0.04 2.34 2.37 2oatA1 GLU 47 HG3 0.13 0.12 0.05 -0.04 2.34 2.60 2oatA1 TYR 48 H 0.24 0.40 -0.20 -0.55 8.29 8.18 2oatA1 TYR 48 HA 0.02 0.06 0.39 -0.75 4.56 4.27 2oatA1 TYR 48 HB2 0.01 0.06 0.15 -0.04 3.06 3.23 2oatA1 TYR 48 HB3 0.02 0.08 0.09 -0.04 2.98 3.13 2oatA1 TYR 48 HD2 -0.08 0.02 -0.09 -0.04 7.15 6.95 2oatA1 TYR 48 HE2 -0.07 -0.02 -0.00 -0.04 6.85 6.71 2oatA1 LYS 49 H 0.09 0.30 -0.37 -0.55 8.42 7.88 2oatA1 LYS 49 HA -0.05 0.07 0.58 -0.75 4.32 4.16 2oatA1 LYS 49 HB2 -0.16 -0.01 0.09 -0.04 1.87 1.76 2oatA1 LYS 49 HB3 -0.60 0.06 0.13 -0.04 1.79 1.35 2oatA1 LYS 49 HG2 -1.52 -0.01 -0.22 -0.04 1.46 -0.33 2oatA1 LYS 49 HG3 -0.35 -0.02 0.03 -0.04 1.46 1.08 2oatA1 LYS 49 HD2 -0.15 -0.02 -0.01 -0.04 1.69 1.48 2oatA1 LYS 49 HD3 -0.37 -0.01 -0.02 -0.04 1.68 1.24 2oatA1 LYS 49 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2oatA1 LYS 49 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.79 2oatA1 TYR 50 H 0.04 0.41 0.02 -0.55 8.29 8.21 2oatA1 TYR 50 HA 0.03 0.13 0.76 -0.75 4.56 4.72 2oatA1 TYR 50 HB2 0.05 0.07 0.07 -0.04 3.06 3.20 2oatA1 TYR 50 HB3 0.03 -0.08 0.10 -0.04 2.98 2.99 2oatA1 TYR 50 HD2 0.04 0.09 0.04 -0.04 7.15 7.27 2oatA1 TYR 50 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.80 2oatA1 GLY 51 H 0.11 0.62 -0.04 -0.55 8.43 8.59 2oatA1 GLY 51 HA2 0.09 0.07 0.96 -0.51 4.01 4.62 2oatA1 GLY 51 HA3 0.11 -0.04 0.32 -0.51 4.01 3.90 2oatA1 ALA 52 H 0.05 0.02 0.15 -0.55 8.40 8.07 2oatA1 ALA 52 HA -0.09 0.10 0.41 -0.75 4.34 4.00 2oatA1 ALA 52 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2oatA1 HIS 53 H -0.06 0.14 0.09 -0.55 8.41 8.04 2oatA1 HIS 53 HA 0.01 0.23 0.73 -0.75 4.63 4.84 2oatA1 HIS 53 HB2 -0.07 -0.04 0.17 -0.04 3.26 3.28 2oatA1 HIS 53 HB3 -0.03 0.01 0.20 -0.04 3.20 3.34 2oatA1 HIS 53 HD2 -0.13 0.12 -0.50 -0.04 6.97 6.41 2oatA1 HIS 53 HE1 -0.99 -0.04 0.05 -0.04 7.75 6.73 2oatA1 ASN 54 H 0.10 0.19 -0.47 -0.55 8.53 7.80 2oatA1 ASN 54 HA -0.02 0.19 0.59 -0.75 4.76 4.76 2oatA1 ASN 54 HB2 -0.21 0.00 0.06 -0.04 2.88 2.69 2oatA1 ASN 54 HB3 -0.04 0.00 0.01 -0.04 2.79 2.72 2oatA1 ASN 54 HD21 0.16 -0.02 -0.07 -0.04 7.03 7.05 2oatA1 ASN 54 HD22 -0.17 -0.01 -0.08 -0.04 7.74 7.43 2oatA1 TYR 55 H 0.19 0.17 -0.21 -0.55 8.29 7.89 2oatA1 TYR 55 HA 0.06 0.17 0.72 -0.75 4.56 4.76 2oatA1 TYR 55 HB2 0.06 0.01 -0.05 -0.04 3.06 3.04 2oatA1 TYR 55 HB3 0.06 0.00 -0.17 -0.04 2.98 2.82 2oatA1 TYR 55 HD2 0.05 -0.00 -0.10 -0.04 7.15 7.05 2oatA1 TYR 55 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.73 2oatA1 HIS 56 H 0.24 0.16 -0.08 -0.55 8.41 8.19 2oatA1 HIS 56 HA 0.05 0.23 0.76 -0.75 4.63 4.92 2oatA1 HIS 56 HB2 -0.05 0.00 -0.06 -0.04 3.26 3.11 2oatA1 HIS 56 HB3 -0.10 -0.05 0.14 -0.04 3.20 3.14 2oatA1 HIS 56 HD2 -0.02 0.06 0.06 -0.04 6.97 7.03 2oatA1 HIS 56 HE1 -0.17 -0.05 -0.03 -0.04 7.75 7.47 2oatA1 PRO 57 HA 0.09 0.02 0.51 -0.51 4.44 4.56 2oatA1 PRO 57 HB2 -0.07 0.11 -0.13 -0.04 2.28 2.15 2oatA1 PRO 57 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 2oatA1 PRO 57 HG2 0.00 0.06 -0.05 -0.04 2.03 1.99 2oatA1 PRO 57 HG3 0.03 -0.03 -0.11 -0.04 2.03 1.87 2oatA1 PRO 57 HD2 -0.14 0.11 0.04 -0.04 3.68 3.65 2oatA1 PRO 57 HD3 0.08 0.31 -0.41 -0.04 3.65 3.58 2oatA1 LEU 58 H -0.01 0.05 0.13 -0.55 8.37 7.99 2oatA1 LEU 58 HA -0.20 0.14 0.59 -0.75 4.35 4.13 2oatA1 LEU 58 HB2 -0.30 -0.00 0.15 -0.04 1.64 1.44 2oatA1 LEU 58 HB3 -0.19 -0.07 0.07 -0.04 1.64 1.40 2oatA1 LEU 58 HG -0.37 0.06 -0.07 -0.04 1.64 1.22 2oatA1 LEU 58 HD13 -1.08 0.00 -0.03 -0.04 0.93 -0.22 2oatA1 LEU 58 HD23 -0.24 0.04 -0.04 -0.04 0.89 0.61 2oatA1 PRO 59 HA -0.52 0.05 0.36 -0.51 4.44 3.82 2oatA1 PRO 59 HB2 -0.08 -0.01 0.19 -0.04 2.28 2.34 2oatA1 PRO 59 HB3 -0.53 -0.00 0.05 -0.04 2.02 1.50 2oatA1 PRO 59 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2oatA1 PRO 59 HG3 -0.13 0.10 0.06 -0.04 2.03 2.02 2oatA1 PRO 59 HD2 -0.18 0.07 0.15 -0.04 3.68 3.69 2oatA1 PRO 59 HD3 0.10 0.20 0.27 -0.04 3.65 4.19 2oatA1 VAL 60 H 0.03 0.50 0.28 -0.55 8.24 8.50 2oatA1 VAL 60 HA 0.16 0.07 0.60 -0.75 4.13 4.21 2oatA1 VAL 60 HB -0.18 -0.08 -0.22 -0.04 2.12 1.61 2oatA1 VAL 60 HG13 -0.21 0.04 -0.09 -0.04 0.97 0.67 2oatA1 VAL 60 HG23 -0.16 -0.01 -0.24 -0.04 0.95 0.50 2oatA1 ALA 61 H 0.09 0.10 0.09 -0.55 8.40 8.14 2oatA1 ALA 61 HA 0.09 0.24 0.94 -0.75 4.34 4.85 2oatA1 ALA 61 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 2oatA1 LEU 62 H 0.02 0.23 0.08 -0.55 8.37 8.15 2oatA1 LEU 62 HA 0.06 0.12 0.59 -0.75 4.35 4.36 2oatA1 LEU 62 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2oatA1 LEU 62 HB3 0.00 0.04 -0.09 -0.04 1.64 1.55 2oatA1 LEU 62 HG -0.07 -0.00 -0.12 -0.04 1.64 1.40 2oatA1 LEU 62 HD13 -0.08 -0.02 -0.44 -0.04 0.93 0.36 2oatA1 LEU 62 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 2oatA1 GLU 63 H 0.10 0.55 0.38 -0.55 8.60 9.08 2oatA1 GLU 63 HA 0.03 0.18 0.87 -0.75 4.29 4.63 2oatA1 GLU 63 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2oatA1 GLU 63 HB3 0.03 -0.01 -0.12 -0.04 1.99 1.84 2oatA1 GLU 63 HG2 0.07 -0.09 -0.42 -0.04 2.34 1.86 2oatA1 GLU 63 HG3 0.07 0.05 -0.16 -0.04 2.34 2.25 2oatA1 ARG 64 H 0.15 0.23 0.28 -0.55 8.46 8.57 2oatA1 ARG 64 HA 0.08 0.16 0.87 -0.75 4.34 4.69 2oatA1 ARG 64 HB2 0.02 0.03 -0.33 -0.04 1.90 1.59 2oatA1 ARG 64 HB3 0.27 -0.05 0.02 -0.04 1.80 1.99 2oatA1 ARG 64 HG2 -0.06 -0.02 -0.17 -0.04 1.67 1.38 2oatA1 ARG 64 HG3 -0.03 0.03 0.04 -0.04 1.67 1.67 2oatA1 ARG 64 HD2 -0.22 0.01 -0.05 -0.04 3.22 2.92 2oatA1 ARG 64 HD3 -0.26 0.01 -0.09 -0.04 3.22 2.84 2oatA1 GLY 65 H 0.13 0.28 0.16 -0.55 8.43 8.46 2oatA1 GLY 65 HA2 0.13 0.28 1.02 -0.51 4.01 4.93 2oatA1 GLY 65 HA3 -0.16 -0.06 0.27 -0.51 4.01 3.55 2oatA1 LYS 66 H 0.29 0.79 0.20 -0.55 8.42 9.14 2oatA1 LYS 66 HA 0.24 0.25 0.66 -0.75 4.32 4.72 2oatA1 LYS 66 HB2 0.34 0.05 -0.25 -0.04 1.87 1.96 2oatA1 LYS 66 HB3 0.69 -0.05 0.01 -0.04 1.79 2.39 2oatA1 LYS 66 HG2 0.20 -0.02 -0.04 -0.04 1.46 1.55 2oatA1 LYS 66 HG3 0.22 -0.06 -0.21 -0.04 1.46 1.37 2oatA1 LYS 66 HD2 0.08 -0.05 0.03 -0.04 1.69 1.71 2oatA1 LYS 66 HD3 0.14 0.14 0.14 -0.04 1.68 2.07 2oatA1 LYS 66 HE2 0.10 0.03 0.03 -0.04 2.99 3.11 2oatA1 LYS 66 HE3 0.05 -0.06 0.01 -0.04 2.99 2.95 2oatA1 GLY 67 H 0.16 0.58 0.14 -0.55 8.43 8.76 2oatA1 GLY 67 HA2 0.07 0.10 0.40 -0.51 4.01 4.07 2oatA1 GLY 67 HA3 0.08 0.03 0.47 -0.51 4.01 4.07 2oatA1 ILE 68 H -0.14 0.16 0.27 -0.55 8.25 7.98 2oatA1 ILE 68 HA -0.07 0.12 0.70 -0.75 4.18 4.17 2oatA1 ILE 68 HB -0.14 0.03 0.23 -0.04 1.89 1.96 2oatA1 ILE 68 HG12 -0.57 -0.03 0.14 -0.04 1.49 0.99 2oatA1 ILE 68 HG13 -1.58 0.07 -0.18 -0.04 1.21 -0.52 2oatA1 ILE 68 HG23 -0.10 -0.01 -0.00 -0.04 0.93 0.78 2oatA1 ILE 68 HD13 -0.11 -0.01 0.03 -0.04 0.88 0.75 2oatA1 TYR 69 H -0.06 0.55 -0.02 -0.55 8.29 8.22 2oatA1 TYR 69 HA -0.26 0.39 1.27 -0.75 4.56 5.20 2oatA1 TYR 69 HB2 -0.49 0.08 0.11 -0.04 3.06 2.72 2oatA1 TYR 69 HB3 -1.38 0.02 -0.05 -0.04 2.98 1.52 2oatA1 TYR 69 HD2 -0.30 0.13 -0.07 -0.04 7.15 6.86 2oatA1 TYR 69 HE2 -0.70 0.01 -0.06 -0.04 6.85 6.06 2oatA1 LEU 70 H -0.25 0.64 0.42 -0.55 8.37 8.62 2oatA1 LEU 70 HA -0.09 0.25 1.06 -0.75 4.35 4.81 2oatA1 LEU 70 HB2 -0.04 0.00 -0.01 -0.04 1.64 1.55 2oatA1 LEU 70 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.48 2oatA1 LEU 70 HG -0.13 -0.03 -0.32 -0.04 1.64 1.12 2oatA1 LEU 70 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 2oatA1 LEU 70 HD23 -0.47 0.01 -0.02 -0.04 0.89 0.37 2oatA1 TRP 71 H 0.34 0.56 0.33 -0.55 7.97 8.65 2oatA1 TRP 71 HA 0.12 0.49 1.06 -0.75 4.62 5.53 2oatA1 TRP 71 HB2 0.01 -0.12 0.11 -0.04 3.23 3.18 2oatA1 TRP 71 HB3 0.01 0.11 -0.05 -0.04 3.23 3.26 2oatA1 TRP 71 HD1 -0.06 0.28 -0.23 -0.04 7.22 7.17 2oatA1 TRP 71 HE1 -0.14 -0.01 -0.07 -0.04 10.20 9.94 2oatA1 TRP 71 HE3 0.01 0.04 -0.38 -0.04 7.59 7.21 2oatA1 TRP 71 HZ2 -0.16 -0.00 -0.07 -0.04 7.44 7.17 2oatA1 TRP 71 HZ3 0.05 -0.05 -0.26 -0.04 7.13 6.83 2oatA1 TRP 71 HH2 0.06 -0.00 -0.08 -0.04 7.19 7.12 2oatA1 ASP 72 H 0.32 0.37 0.10 -0.55 8.40 8.64 2oatA1 ASP 72 HA 0.12 0.18 0.80 -0.75 4.63 4.98 2oatA1 ASP 72 HB2 0.10 0.06 0.23 -0.04 2.71 3.06 2oatA1 ASP 72 HB3 0.20 0.03 -0.06 -0.04 2.70 2.84 2oatA1 VAL 73 H 0.05 0.36 0.27 -0.55 8.24 8.38 2oatA1 VAL 73 HA 0.04 0.16 0.46 -0.75 4.13 4.03 2oatA1 VAL 73 HB -0.00 0.13 0.10 -0.04 2.12 2.30 2oatA1 VAL 73 HG13 0.00 0.06 -0.07 -0.04 0.97 0.92 2oatA1 VAL 73 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 2oatA1 GLU 74 H 0.06 -0.01 -0.15 -0.55 8.60 7.96 2oatA1 GLU 74 HA 0.02 0.20 0.53 -0.75 4.29 4.29 2oatA1 GLU 74 HB2 0.06 -0.07 0.11 -0.04 2.09 2.14 2oatA1 GLU 74 HB3 0.03 0.08 0.14 -0.04 1.99 2.20 2oatA1 GLU 74 HG2 0.02 0.05 0.07 -0.04 2.34 2.44 2oatA1 GLU 74 HG3 0.01 0.10 0.04 -0.04 2.34 2.45 2oatA1 GLY 75 H 0.09 0.30 -0.63 -0.55 8.43 7.64 2oatA1 GLY 75 HA2 0.11 0.09 0.22 -0.51 4.01 3.92 2oatA1 GLY 75 HA3 0.05 0.13 0.56 -0.51 4.01 4.25 2oatA1 ARG 76 H 0.09 -0.10 -0.29 -0.55 8.46 7.60 2oatA1 ARG 76 HA -0.05 0.10 0.43 -0.75 4.34 4.07 2oatA1 ARG 76 HB2 0.03 -0.16 0.04 -0.04 1.90 1.76 2oatA1 ARG 76 HB3 -0.37 0.17 0.04 -0.04 1.80 1.60 2oatA1 ARG 76 HG2 -0.06 0.08 0.00 -0.04 1.67 1.66 2oatA1 ARG 76 HG3 0.02 -0.07 -0.09 -0.04 1.67 1.48 2oatA1 ARG 76 HD2 -0.02 0.11 0.01 -0.04 3.22 3.27 2oatA1 ARG 76 HD3 0.00 0.05 0.01 -0.04 3.22 3.23 2oatA1 LYS 77 H -0.26 0.15 0.22 -0.55 8.42 7.98 2oatA1 LYS 77 HA -0.61 0.22 1.01 -0.75 4.32 4.18 2oatA1 LYS 77 HB2 -0.18 0.01 0.09 -0.04 1.87 1.76 2oatA1 LYS 77 HB3 -0.37 0.00 0.09 -0.04 1.79 1.47 2oatA1 LYS 77 HG2 -0.81 -0.00 -0.08 -0.04 1.46 0.54 2oatA1 LYS 77 HG3 -1.39 0.01 0.03 -0.04 1.46 0.07 2oatA1 LYS 77 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2oatA1 LYS 77 HD3 -0.38 0.00 -0.02 -0.04 1.68 1.24 2oatA1 LYS 77 HE2 -1.76 -0.01 -0.05 -0.04 2.99 1.13 2oatA1 LYS 77 HE3 -1.62 -0.02 -0.04 -0.04 2.99 1.26 2oatA1 TYR 78 H -0.37 0.48 0.38 -0.55 8.29 8.23 2oatA1 TYR 78 HA -0.12 0.40 1.00 -0.75 4.56 5.09 2oatA1 TYR 78 HB2 -0.11 -0.11 -0.06 -0.04 3.06 2.74 2oatA1 TYR 78 HB3 -0.01 0.01 -0.21 -0.04 2.98 2.72 2oatA1 TYR 78 HD2 -0.05 0.03 -0.34 -0.04 7.15 6.76 2oatA1 TYR 78 HE2 -0.00 0.04 -0.09 -0.04 6.85 6.76 2oatA1 PHE 79 H 0.24 0.73 0.41 -0.55 8.34 9.17 2oatA1 PHE 79 HA 0.05 0.12 0.73 -0.75 4.62 4.77 2oatA1 PHE 79 HB2 0.12 0.01 0.30 -0.04 3.15 3.53 2oatA1 PHE 79 HB3 0.36 -0.00 -0.04 -0.04 3.06 3.35 2oatA1 PHE 79 HD2 -0.01 0.08 0.03 -0.04 7.28 7.35 2oatA1 PHE 79 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.32 2oatA1 PHE 79 HZ 0.12 -0.05 0.01 -0.04 7.32 7.36 2oatA1 ASP 80 H 0.11 0.80 0.43 -0.55 8.40 9.18 2oatA1 ASP 80 HA 0.14 0.06 0.73 -0.75 4.63 4.81 2oatA1 ASP 80 HB2 0.15 0.06 0.02 -0.04 2.71 2.90 2oatA1 ASP 80 HB3 0.08 0.07 0.27 -0.04 2.70 3.09 2oatA1 PHE 81 H 0.26 0.65 0.33 -0.55 8.34 9.02 2oatA1 PHE 81 HA 0.03 0.17 0.67 -0.75 4.62 4.73 2oatA1 PHE 81 HB2 0.12 0.12 -0.01 -0.04 3.15 3.34 2oatA1 PHE 81 HB3 0.20 -0.02 0.20 -0.04 3.06 3.40 2oatA1 PHE 81 HD2 0.17 -0.09 -0.25 -0.04 7.28 7.07 2oatA1 PHE 81 HE2 -0.21 0.00 -0.09 -0.04 7.38 7.04 2oatA1 PHE 81 HZ -0.21 -0.01 -0.05 -0.04 7.32 7.00 2oatA1 LEU 82 H -0.00 -0.17 -0.17 -0.55 8.37 7.48 2oatA1 LEU 82 HA -0.10 0.30 0.97 -0.75 4.35 4.76 2oatA1 LEU 82 HB2 -0.12 0.08 -0.09 -0.04 1.64 1.47 2oatA1 LEU 82 HB3 -0.13 -0.07 -0.00 -0.04 1.64 1.40 2oatA1 LEU 82 HG -0.50 -0.34 -0.14 -0.04 1.64 0.62 2oatA1 LEU 82 HD13 -0.46 0.05 0.08 -0.04 0.93 0.57 2oatA1 LEU 82 HD23 -0.43 0.03 -0.07 -0.04 0.89 0.38 2oatA1 SER 83 H -0.06 -0.04 -0.01 -0.55 8.46 7.80 2oatA1 SER 83 HA -0.13 0.08 0.25 -0.75 4.49 3.94 2oatA1 SER 83 HB2 -0.10 0.14 -0.20 -0.04 3.95 3.75 2oatA1 SER 83 HB3 -0.11 -0.17 -0.12 -0.04 3.93 3.49 2oatA1 SER 84 H -0.12 0.09 -0.33 -0.55 8.46 7.55 2oatA1 SER 84 HA -0.10 0.08 0.20 -0.75 4.49 3.91 2oatA1 SER 84 HB2 -0.01 -0.01 -0.19 -0.04 3.95 3.70 2oatA1 SER 84 HB3 0.07 0.02 0.13 -0.04 3.93 4.11 2oatA1 TYR 85 H -0.39 0.38 -0.28 -0.55 8.29 7.45 2oatA1 TYR 85 HA -0.02 0.13 0.28 -0.75 4.56 4.21 2oatA1 TYR 85 HB2 0.01 0.13 0.06 -0.04 3.06 3.21 2oatA1 TYR 85 HB3 0.00 -0.06 0.20 -0.04 2.98 3.08 2oatA1 TYR 85 HD2 -0.03 0.02 -0.18 -0.04 7.15 6.92 2oatA1 TYR 85 HE2 -0.05 0.04 -0.07 -0.04 6.85 6.73 2oatA1 SER 86 H -0.03 0.31 -0.31 -0.55 8.46 7.89 2oatA1 SER 86 HA -0.01 0.07 0.23 -0.75 4.49 4.03 2oatA1 SER 86 HB2 0.07 0.34 0.46 -0.04 3.95 4.79 2oatA1 SER 86 HB3 0.05 -0.11 0.24 -0.04 3.93 4.07 2oatA1 ALA 87 H 0.06 0.49 -0.47 -0.55 8.40 7.94 2oatA1 ALA 87 HA 0.05 -0.16 -0.04 -0.75 4.34 3.44 2oatA1 ALA 87 HB3 0.06 -0.01 0.02 -0.04 1.41 1.44 2oatA1 VAL 88 H -0.06 0.51 -0.34 -0.55 8.24 7.79 2oatA1 VAL 88 HA -0.05 0.28 0.78 -0.75 4.13 4.38 2oatA1 VAL 88 HB -0.28 -0.02 -0.27 -0.04 2.12 1.51 2oatA1 VAL 88 HG13 -0.12 0.05 -0.24 -0.04 0.97 0.62 2oatA1 VAL 88 HG23 -0.55 -0.00 -0.13 -0.04 0.95 0.23 2oatA1 ASN 89 H -0.02 0.47 -0.39 -0.55 8.53 8.05 2oatA1 ASN 89 HA -0.06 0.06 0.40 -0.75 4.76 4.40 2oatA1 ASN 89 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.97 2oatA1 ASN 89 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.71 2oatA1 ASN 89 HD21 0.03 0.02 0.12 -0.04 7.03 7.15 2oatA1 ASN 89 HD22 0.02 0.27 0.21 -0.04 7.74 8.20 2oatA1 GLN 90 H -0.02 0.15 -0.18 -0.55 8.47 7.87 2oatA1 GLN 90 HA -0.01 0.10 0.51 -0.75 4.36 4.20 2oatA1 GLN 90 HB2 -0.01 0.05 0.09 -0.04 2.15 2.25 2oatA1 GLN 90 HB3 -0.10 -0.04 0.16 -0.04 2.02 1.99 2oatA1 GLN 90 HG2 -0.09 0.02 0.07 -0.04 2.40 2.36 2oatA1 GLN 90 HG3 -0.04 -0.01 -0.06 -0.04 2.39 2.24 2oatA1 GLN 90 HE21 0.07 0.50 0.18 -0.04 6.97 7.68 2oatA1 GLN 90 HE22 0.05 0.28 0.11 -0.04 7.69 8.09 2oatA1 GLY 91 H -0.05 0.38 -0.71 -0.55 8.43 7.50 2oatA1 GLY 91 HA2 -0.08 0.10 0.29 -0.51 4.01 3.82 2oatA1 GLY 91 HA3 0.04 0.01 0.54 -0.51 4.01 4.09 2oatA1 HIS 92 H 0.07 0.59 0.17 -0.55 8.41 8.69 2oatA1 HIS 92 HA 0.06 0.06 0.40 -0.75 4.63 4.40 2oatA1 HIS 92 HB2 0.10 -0.06 -0.28 -0.04 3.26 2.98 2oatA1 HIS 92 HB3 0.09 0.07 -0.18 -0.04 3.20 3.14 2oatA1 HIS 92 HD2 0.01 0.16 -0.14 -0.04 6.97 6.95 2oatA1 HIS 92 HE1 0.01 -0.05 -0.10 -0.04 7.75 7.56 2oatA1 CYS 93 H 0.16 0.15 0.13 -0.55 8.50 8.39 2oatA1 CYS 93 HA 0.12 0.01 0.31 -0.75 4.58 4.27 2oatA1 CYS 93 HB2 0.13 0.14 -0.03 -0.04 2.97 3.16 2oatA1 CYS 93 HB3 0.09 -0.04 0.16 -0.04 2.97 3.14 2oatA1 HIS 94 H 0.18 0.20 -0.17 -0.55 8.41 8.07 2oatA1 HIS 94 HA 0.06 0.16 0.45 -0.75 4.63 4.54 2oatA1 HIS 94 HB2 0.04 0.29 0.04 -0.04 3.26 3.59 2oatA1 HIS 94 HB3 0.04 -0.17 0.12 -0.04 3.20 3.14 2oatA1 HIS 94 HD2 0.02 0.28 0.13 -0.04 6.97 7.35 2oatA1 HIS 94 HE1 0.03 0.03 0.02 -0.04 7.75 7.79 2oatA1 PRO 95 HA 0.03 0.07 0.39 -0.51 4.44 4.42 2oatA1 PRO 95 HB2 -0.03 0.02 0.02 -0.04 2.28 2.24 2oatA1 PRO 95 HB3 -0.02 0.06 0.14 -0.04 2.02 2.15 2oatA1 PRO 95 HG2 -0.23 0.02 0.12 -0.04 2.03 1.91 2oatA1 PRO 95 HG3 -0.09 0.08 0.14 -0.04 2.03 2.11 2oatA1 PRO 95 HD2 -0.72 0.07 0.27 -0.04 3.68 3.26 2oatA1 PRO 95 HD3 -0.13 0.31 0.32 -0.04 3.65 4.12 2oatA1 LYS 96 H 0.47 0.14 -0.20 -0.55 8.42 8.27 2oatA1 LYS 96 HA 0.10 0.12 0.51 -0.75 4.32 4.30 2oatA1 LYS 96 HB2 0.22 0.02 0.06 -0.04 1.87 2.13 2oatA1 LYS 96 HB3 0.16 0.01 0.01 -0.04 1.79 1.93 2oatA1 LYS 96 HG2 0.05 -0.02 -0.10 -0.04 1.46 1.35 2oatA1 LYS 96 HG3 0.07 0.01 0.05 -0.04 1.46 1.54 2oatA1 LYS 96 HD2 0.06 0.02 -0.02 -0.04 1.69 1.71 2oatA1 LYS 96 HD3 0.07 0.00 -0.04 -0.04 1.68 1.67 2oatA1 LYS 96 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 2oatA1 LYS 96 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2oatA1 ILE 97 H 0.25 0.18 -0.20 -0.55 8.25 7.93 2oatA1 ILE 97 HA 0.05 0.08 0.51 -0.75 4.18 4.06 2oatA1 ILE 97 HB 0.10 0.05 0.07 -0.04 1.89 2.08 2oatA1 ILE 97 HG12 0.00 0.00 -0.31 -0.04 1.49 1.14 2oatA1 ILE 97 HG13 -0.00 -0.12 -0.05 -0.04 1.21 0.99 2oatA1 ILE 97 HG23 0.05 0.05 -0.00 -0.04 0.93 0.98 2oatA1 ILE 97 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.82 2oatA1 VAL 98 H 0.11 0.64 -0.10 -0.55 8.24 8.33 2oatA1 VAL 98 HA 0.06 0.02 0.39 -0.75 4.13 3.84 2oatA1 VAL 98 HB 0.06 0.07 0.03 -0.04 2.12 2.24 2oatA1 VAL 98 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 2oatA1 VAL 98 HG23 0.08 0.03 -0.13 -0.04 0.95 0.88 2oatA1 ASN 99 H 0.06 0.57 -0.20 -0.55 8.53 8.41 2oatA1 ASN 99 HA 0.03 -0.00 0.37 -0.75 4.76 4.40 2oatA1 ASN 99 HB2 0.04 0.08 0.12 -0.04 2.88 3.08 2oatA1 ASN 99 HB3 0.03 -0.05 0.06 -0.04 2.79 2.78 2oatA1 ASN 99 HD21 0.03 -0.10 -0.03 -0.04 7.03 6.89 2oatA1 ASN 99 HD22 0.04 -0.07 -0.04 -0.04 7.74 7.63 2oatA1 ALA 100 H 0.04 0.36 -0.41 -0.55 8.40 7.85 2oatA1 ALA 100 HA 0.01 0.00 0.42 -0.75 4.34 4.02 2oatA1 ALA 100 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2oatA1 LEU 101 H 0.03 0.55 -0.12 -0.55 8.37 8.29 2oatA1 LEU 101 HA 0.02 -0.01 0.47 -0.75 4.35 4.07 2oatA1 LEU 101 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 2oatA1 LEU 101 HB3 0.05 0.10 0.20 -0.04 1.64 1.95 2oatA1 LEU 101 HG 0.06 -0.06 -0.09 -0.04 1.64 1.52 2oatA1 LEU 101 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 2oatA1 LEU 101 HD23 0.08 0.00 -0.00 -0.04 0.89 0.93 2oatA1 LYS 102 H 0.03 0.71 0.01 -0.55 8.42 8.62 2oatA1 LYS 102 HA 0.03 -0.02 0.33 -0.75 4.32 3.90 2oatA1 LYS 102 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 2oatA1 LYS 102 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2oatA1 LYS 102 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 2oatA1 LYS 102 HG3 0.03 0.11 -0.03 -0.04 1.46 1.53 2oatA1 LYS 102 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 2oatA1 LYS 102 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2oatA1 LYS 102 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2oatA1 LYS 102 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2oatA1 SER 103 H 0.02 0.59 -0.26 -0.55 8.46 8.26 2oatA1 SER 103 HA 0.01 0.02 0.47 -0.75 4.49 4.24 2oatA1 SER 103 HB2 0.01 -0.04 0.10 -0.04 3.95 3.99 2oatA1 SER 103 HB3 0.01 0.13 0.20 -0.04 3.93 4.23 2oatA1 GLN 104 H 0.01 0.51 -0.09 -0.55 8.47 8.34 2oatA1 GLN 104 HA 0.01 0.06 0.60 -0.75 4.36 4.27 2oatA1 GLN 104 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.22 2oatA1 GLN 104 HB3 -0.01 0.10 0.17 -0.04 2.02 2.24 2oatA1 GLN 104 HG2 -0.03 -0.01 -0.13 -0.04 2.40 2.18 2oatA1 GLN 104 HG3 -0.01 0.11 -0.05 -0.04 2.39 2.40 2oatA1 GLN 104 HE21 0.01 -0.06 0.03 -0.04 6.97 6.91 2oatA1 GLN 104 HE22 0.00 0.33 0.18 -0.04 7.69 8.16 2oatA1 VAL 105 H 0.02 0.53 -0.10 -0.55 8.24 8.14 2oatA1 VAL 105 HA 0.03 -0.03 0.18 -0.75 4.13 3.56 2oatA1 VAL 105 HB 0.03 0.07 -0.01 -0.04 2.12 2.17 2oatA1 VAL 105 HG13 0.05 -0.03 0.01 -0.04 0.97 0.96 2oatA1 VAL 105 HG23 0.05 0.18 0.01 -0.04 0.95 1.14 2oatA1 ASP 106 H 0.02 0.29 -0.47 -0.55 8.40 7.69 2oatA1 ASP 106 HA 0.02 0.08 0.56 -0.75 4.63 4.54 2oatA1 ASP 106 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 2oatA1 ASP 106 HB3 0.01 -0.04 0.09 -0.04 2.70 2.72 2oatA1 LYS 107 H 0.01 0.43 -0.31 -0.55 8.42 8.01 2oatA1 LYS 107 HA 0.01 0.22 0.97 -0.75 4.32 4.76 2oatA1 LYS 107 HB2 0.01 0.05 0.19 -0.04 1.87 2.08 2oatA1 LYS 107 HB3 0.01 -0.09 -0.07 -0.04 1.79 1.59 2oatA1 LYS 107 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2oatA1 LYS 107 HG3 0.01 0.09 -0.02 -0.04 1.46 1.50 2oatA1 LYS 107 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2oatA1 LYS 107 HD3 0.01 -0.08 -0.00 -0.04 1.68 1.56 2oatA1 LYS 107 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 2oatA1 LYS 107 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2oatA1 LEU 108 H 0.01 0.55 0.14 -0.55 8.37 8.53 2oatA1 LEU 108 HA 0.02 0.08 0.43 -0.75 4.35 4.13 2oatA1 LEU 108 HB2 0.01 0.02 -0.24 -0.04 1.64 1.39 2oatA1 LEU 108 HB3 0.02 -0.12 -0.04 -0.04 1.64 1.45 2oatA1 LEU 108 HG 0.02 0.15 0.07 -0.04 1.64 1.84 2oatA1 LEU 108 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 2oatA1 LEU 108 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 2oatA1 THR 109 H 0.03 0.12 0.14 -0.55 8.28 8.02 2oatA1 THR 109 HA 0.03 0.25 1.27 -0.75 4.39 5.18 2oatA1 THR 109 HB 0.10 -0.06 0.10 -0.04 4.32 4.43 2oatA1 THR 109 HG23 0.05 0.04 -0.12 -0.04 1.22 1.15 2oatA1 LEU 110 H 0.03 0.15 0.08 -0.55 8.37 8.09 2oatA1 LEU 110 HA -0.00 -0.00 0.68 -0.75 4.35 4.28 2oatA1 LEU 110 HB2 0.02 0.11 -0.10 -0.04 1.64 1.64 2oatA1 LEU 110 HB3 -0.01 0.03 0.04 -0.04 1.64 1.65 2oatA1 LEU 110 HG -0.13 0.01 -0.32 -0.04 1.64 1.16 2oatA1 LEU 110 HD13 -0.24 0.01 0.06 -0.04 0.93 0.73 2oatA1 LEU 110 HD23 -0.46 0.01 -0.07 -0.04 0.89 0.33 2oatA1 THR 111 H 0.01 0.12 0.15 -0.55 8.28 8.01 2oatA1 THR 111 HA 0.09 0.21 0.96 -0.75 4.39 4.90 2oatA1 THR 111 HB 0.24 0.03 0.01 -0.04 4.32 4.56 2oatA1 THR 111 HG23 0.07 -0.02 -0.06 -0.04 1.22 1.17 2oatA1 SER 112 H -0.05 -0.14 0.07 -0.55 8.46 7.79 2oatA1 SER 112 HA -0.12 0.20 0.39 -0.75 4.49 4.20 2oatA1 SER 112 HB2 -0.15 0.01 0.23 -0.04 3.95 4.00 2oatA1 SER 112 HB3 -0.13 0.04 -0.06 -0.04 3.93 3.74 2oatA1 ARG 113 H -0.12 0.19 0.17 -0.55 8.46 8.15 2oatA1 ARG 113 HA -0.12 0.32 0.78 -0.75 4.34 4.57 2oatA1 ARG 113 HB2 -0.09 -0.02 0.16 -0.04 1.90 1.91 2oatA1 ARG 113 HB3 -0.11 0.01 0.20 -0.04 1.80 1.85 2oatA1 ARG 113 HG2 -0.05 -0.01 0.00 -0.04 1.67 1.57 2oatA1 ARG 113 HG3 -0.05 0.10 -0.01 -0.04 1.67 1.67 2oatA1 ARG 113 HD2 0.00 -0.04 0.01 -0.04 3.22 3.16 2oatA1 ARG 113 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18 2oatA1 ALA 114 H -0.28 0.03 -0.28 -0.55 8.40 7.32 2oatA1 ALA 114 HA -0.26 0.07 0.46 -0.75 4.34 3.86 2oatA1 ALA 114 HB3 -0.60 0.01 0.06 -0.04 1.41 0.84 2oatA1 PHE 115 H -0.21 0.24 -0.37 -0.55 8.34 7.45 2oatA1 PHE 115 HA -0.04 0.17 0.77 -0.75 4.62 4.77 2oatA1 PHE 115 HB2 -0.00 0.02 -0.08 -0.04 3.15 3.05 2oatA1 PHE 115 HB3 0.04 -0.04 0.14 -0.04 3.06 3.16 2oatA1 PHE 115 HD2 0.00 0.07 0.01 -0.04 7.28 7.32 2oatA1 PHE 115 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.33 2oatA1 PHE 115 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2oatA1 TYR 116 H 0.37 0.12 0.13 -0.55 8.29 8.36 2oatA1 TYR 116 HA 0.07 0.18 0.86 -0.75 4.56 4.92 2oatA1 TYR 116 HB2 0.05 -0.02 0.02 -0.04 3.06 3.08 2oatA1 TYR 116 HB3 0.05 0.03 0.08 -0.04 2.98 3.10 2oatA1 TYR 116 HD2 0.06 -0.04 0.04 -0.04 7.15 7.16 2oatA1 TYR 116 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 2oatA1 ASN 117 H 0.17 0.16 0.24 -0.55 8.53 8.55 2oatA1 ASN 117 HA 0.09 0.30 0.84 -0.75 4.76 5.24 2oatA1 ASN 117 HB2 0.05 -0.06 0.20 -0.04 2.88 3.03 2oatA1 ASN 117 HB3 0.07 0.13 -0.02 -0.04 2.79 2.92 2oatA1 ASN 117 HD21 0.03 0.16 0.04 -0.04 7.03 7.22 2oatA1 ASN 117 HD22 0.05 0.09 -0.05 -0.04 7.74 7.79 2oatA1 ASN 118 H 0.04 0.21 0.15 -0.55 8.53 8.39 2oatA1 ASN 118 HA 0.05 0.19 0.49 -0.75 4.76 4.73 2oatA1 ASN 118 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 2oatA1 ASN 118 HB3 0.02 0.05 0.09 -0.04 2.79 2.91 2oatA1 ASN 118 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2oatA1 ASN 118 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 2oatA1 VAL 119 H 0.04 0.02 -0.15 -0.55 8.24 7.60 2oatA1 VAL 119 HA 0.04 0.23 0.77 -0.75 4.13 4.42 2oatA1 VAL 119 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2oatA1 VAL 119 HG13 0.00 0.05 -0.08 -0.04 0.97 0.90 2oatA1 VAL 119 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 2oatA1 LEU 120 H 0.07 0.11 -0.04 -0.55 8.37 7.97 2oatA1 LEU 120 HA 0.13 0.06 0.37 -0.75 4.35 4.15 2oatA1 LEU 120 HB2 0.06 0.19 0.13 -0.04 1.64 1.99 2oatA1 LEU 120 HB3 0.10 -0.03 0.14 -0.04 1.64 1.81 2oatA1 LEU 120 HG 0.13 -0.01 -0.23 -0.04 1.64 1.48 2oatA1 LEU 120 HD13 0.18 -0.01 0.06 -0.04 0.93 1.13 2oatA1 LEU 120 HD23 0.05 0.05 0.05 -0.04 0.89 1.00 2oatA1 GLY 121 H 0.11 0.18 -0.19 -0.55 8.43 7.98 2oatA1 GLY 121 HA2 0.09 0.07 0.41 -0.51 4.01 4.07 2oatA1 GLY 121 HA3 0.08 0.12 0.24 -0.51 4.01 3.94 2oatA1 GLU 122 H 0.08 0.22 -0.36 -0.55 8.60 8.00 2oatA1 GLU 122 HA 0.06 0.07 0.55 -0.75 4.29 4.21 2oatA1 GLU 122 HB2 0.04 0.04 0.13 -0.04 2.09 2.25 2oatA1 GLU 122 HB3 0.06 0.15 0.17 -0.04 1.99 2.33 2oatA1 GLU 122 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.13 2oatA1 GLU 122 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 2oatA1 TYR 123 H 0.20 0.42 -0.10 -0.55 8.29 8.25 2oatA1 TYR 123 HA 0.09 0.04 0.49 -0.75 4.56 4.43 2oatA1 TYR 123 HB2 0.03 0.00 0.05 -0.04 3.06 3.11 2oatA1 TYR 123 HB3 0.04 0.11 0.17 -0.04 2.98 3.26 2oatA1 TYR 123 HD2 0.08 0.04 -0.05 -0.04 7.15 7.18 2oatA1 TYR 123 HE2 0.08 0.01 -0.12 -0.04 6.85 6.77 2oatA1 GLU 124 H 0.11 0.57 -0.07 -0.55 8.60 8.67 2oatA1 GLU 124 HA -0.26 -0.03 0.36 -0.75 4.29 3.61 2oatA1 GLU 124 HB2 0.05 0.05 0.19 -0.04 2.09 2.33 2oatA1 GLU 124 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 2oatA1 GLU 124 HG2 0.06 -0.04 -0.00 -0.04 2.34 2.32 2oatA1 GLU 124 HG3 0.18 0.13 0.03 -0.04 2.34 2.63 2oatA1 GLU 125 H 0.03 0.59 -0.09 -0.55 8.60 8.58 2oatA1 GLU 125 HA -0.00 0.04 0.39 -0.75 4.29 3.97 2oatA1 GLU 125 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 2oatA1 GLU 125 HB3 0.04 0.05 0.18 -0.04 1.99 2.22 2oatA1 GLU 125 HG2 0.03 0.01 -0.22 -0.04 2.34 2.12 2oatA1 GLU 125 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2oatA1 TYR 126 H 0.11 0.47 -0.27 -0.55 8.29 8.05 2oatA1 TYR 126 HA -0.06 0.01 0.39 -0.75 4.56 4.15 2oatA1 TYR 126 HB2 -0.01 0.06 0.14 -0.04 3.06 3.22 2oatA1 TYR 126 HB3 -0.05 0.08 0.20 -0.04 2.98 3.17 2oatA1 TYR 126 HD2 0.01 0.00 -0.03 -0.04 7.15 7.09 2oatA1 TYR 126 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 2oatA1 ILE 127 H -0.16 0.69 0.01 -0.55 8.25 8.24 2oatA1 ILE 127 HA -0.27 0.02 0.51 -0.75 4.18 3.68 2oatA1 ILE 127 HB -0.23 0.01 0.04 -0.04 1.89 1.67 2oatA1 ILE 127 HG12 0.05 -0.01 -0.16 -0.04 1.49 1.33 2oatA1 ILE 127 HG13 0.21 -0.01 -0.00 -0.04 1.21 1.36 2oatA1 ILE 127 HG23 -0.44 0.05 -0.07 -0.04 0.93 0.42 2oatA1 ILE 127 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.69 2oatA1 THR 128 H -0.11 0.65 -0.13 -0.55 8.28 8.14 2oatA1 THR 128 HA 0.02 -0.07 0.32 -0.75 4.39 3.91 2oatA1 THR 128 HB 0.02 0.29 -0.07 -0.04 4.32 4.52 2oatA1 THR 128 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 2oatA1 LYS 129 H -0.11 0.56 -0.18 -0.55 8.42 8.13 2oatA1 LYS 129 HA -0.10 0.02 0.48 -0.75 4.32 3.97 2oatA1 LYS 129 HB2 -0.12 0.10 0.17 -0.04 1.87 1.98 2oatA1 LYS 129 HB3 -0.10 -0.07 0.08 -0.04 1.79 1.66 2oatA1 LYS 129 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.30 2oatA1 LYS 129 HG3 -0.04 0.23 0.12 -0.04 1.46 1.73 2oatA1 LYS 129 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.60 2oatA1 LYS 129 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2oatA1 LYS 129 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2oatA1 LYS 129 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2oatA1 LEU 130 H -0.36 0.45 -0.16 -0.55 8.37 7.76 2oatA1 LEU 130 HA -0.53 0.00 0.27 -0.75 4.35 3.34 2oatA1 LEU 130 HB2 -0.76 0.18 0.17 -0.04 1.64 1.19 2oatA1 LEU 130 HB3 -0.99 0.00 -0.02 -0.04 1.64 0.60 2oatA1 LEU 130 HG -0.83 -0.00 0.00 -0.04 1.64 0.76 2oatA1 LEU 130 HD13 -1.23 -0.03 -0.05 -0.04 0.93 -0.41 2oatA1 LEU 130 HD23 -1.21 -0.01 0.01 -0.04 0.89 -0.37 2oatA1 PHE 131 H -0.10 0.48 -0.16 -0.55 8.34 8.01 2oatA1 PHE 131 HA -0.23 0.13 0.84 -0.75 4.62 4.61 2oatA1 PHE 131 HB2 -0.02 0.06 -0.02 -0.04 3.15 3.13 2oatA1 PHE 131 HB3 0.09 -0.05 0.01 -0.04 3.06 3.07 2oatA1 PHE 131 HD2 -0.16 0.16 -0.01 -0.04 7.28 7.23 2oatA1 PHE 131 HE2 -0.10 -0.05 -0.07 -0.04 7.38 7.12 2oatA1 PHE 131 HZ -0.04 -0.05 -0.02 -0.04 7.32 7.17 2oatA1 ASN 132 H -0.11 0.35 -0.29 -0.55 8.53 7.93 2oatA1 ASN 132 HA -0.13 0.08 0.30 -0.75 4.76 4.25 2oatA1 ASN 132 HB2 -0.18 0.02 -0.17 -0.04 2.88 2.51 2oatA1 ASN 132 HB3 -0.28 0.09 0.20 -0.04 2.79 2.76 2oatA1 ASN 132 HD21 -0.15 -0.05 0.00 -0.04 7.03 6.79 2oatA1 ASN 132 HD22 -0.20 0.01 0.03 -0.04 7.74 7.54 2oatA1 TYR 133 H 0.05 0.45 0.08 -0.55 8.29 8.31 2oatA1 TYR 133 HA -0.16 0.16 0.72 -0.75 4.56 4.51 2oatA1 TYR 133 HB2 -0.07 -0.01 -0.13 -0.04 3.06 2.81 2oatA1 TYR 133 HB3 -0.09 -0.10 -0.16 -0.04 2.98 2.59 2oatA1 TYR 133 HD2 -0.09 -0.16 -0.22 -0.04 7.15 6.64 2oatA1 TYR 133 HE2 -0.10 0.05 -0.07 -0.04 6.85 6.68 2oatA1 HIS 134 H -0.10 0.02 0.04 -0.55 8.41 7.83 2oatA1 HIS 134 HA 0.01 0.13 0.41 -0.75 4.63 4.42 2oatA1 HIS 134 HB2 0.03 -0.10 0.27 -0.04 3.26 3.42 2oatA1 HIS 134 HB3 0.02 0.07 0.04 -0.04 3.20 3.28 2oatA1 HIS 134 HD2 -0.02 0.09 -0.04 -0.04 6.97 6.96 2oatA1 HIS 134 HE1 0.01 0.06 0.06 -0.04 7.75 7.82 2oatA1 LYS 135 H 0.11 0.36 0.07 -0.55 8.42 8.41 2oatA1 LYS 135 HA 0.04 0.23 0.90 -0.75 4.32 4.75 2oatA1 LYS 135 HB2 0.06 0.00 -0.06 -0.04 1.87 1.83 2oatA1 LYS 135 HB3 0.04 0.06 -0.02 -0.04 1.79 1.82 2oatA1 LYS 135 HG2 0.05 0.06 -0.04 -0.04 1.46 1.48 2oatA1 LYS 135 HG3 0.09 -0.12 -0.50 -0.04 1.46 0.89 2oatA1 LYS 135 HD2 0.06 -0.10 -0.11 -0.04 1.69 1.50 2oatA1 LYS 135 HD3 0.04 0.06 -0.11 -0.04 1.68 1.64 2oatA1 LYS 135 HE2 0.03 0.04 -0.05 -0.04 2.99 2.96 2oatA1 LYS 135 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2oatA1 VAL 136 H 0.01 0.23 0.18 -0.55 8.24 8.11 2oatA1 VAL 136 HA -0.05 0.33 1.00 -0.75 4.13 4.66 2oatA1 VAL 136 HB -0.07 0.01 -0.23 -0.04 2.12 1.80 2oatA1 VAL 136 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 2oatA1 VAL 136 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.61 2oatA1 LEU 137 H -0.01 0.55 0.25 -0.55 8.37 8.62 2oatA1 LEU 137 HA 0.06 0.22 0.82 -0.75 4.35 4.69 2oatA1 LEU 137 HB2 0.03 0.07 -0.04 -0.04 1.64 1.66 2oatA1 LEU 137 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 2oatA1 LEU 137 HG 0.08 -0.10 -0.10 -0.04 1.64 1.47 2oatA1 LEU 137 HD13 0.16 -0.01 -0.26 -0.04 0.93 0.77 2oatA1 LEU 137 HD23 0.11 0.02 -0.09 -0.04 0.89 0.88 2oatA1 PRO 138 HA 0.12 0.15 0.76 -0.51 4.44 4.95 2oatA1 PRO 138 HB2 0.08 -0.14 -0.01 -0.04 2.28 2.18 2oatA1 PRO 138 HB3 0.20 0.03 0.04 -0.04 2.02 2.25 2oatA1 PRO 138 HG2 0.06 0.03 -0.06 -0.04 2.03 2.02 2oatA1 PRO 138 HG3 0.09 0.05 0.01 -0.04 2.03 2.15 2oatA1 PRO 138 HD2 0.07 0.13 0.17 -0.04 3.68 4.01 2oatA1 PRO 138 HD3 0.09 0.24 0.03 -0.04 3.65 3.97 2oatA1 MET 139 H 0.08 0.68 0.24 -0.55 8.47 8.92 2oatA1 MET 139 HA 0.08 0.15 0.68 -0.75 4.52 4.68 2oatA1 MET 139 HB2 0.08 -0.00 -0.23 -0.04 2.15 1.96 2oatA1 MET 139 HB3 0.09 -0.24 0.02 -0.04 2.03 1.87 2oatA1 MET 139 HG2 0.11 0.05 -0.67 -0.04 2.63 2.09 2oatA1 MET 139 HG3 0.15 0.06 -0.29 -0.04 2.56 2.44 2oatA1 MET 139 HE3 0.11 0.01 -0.00 -0.04 2.10 2.18 2oatA1 ASN 140 H 0.08 0.03 0.07 -0.55 8.53 8.17 2oatA1 ASN 140 HA 0.10 0.35 0.90 -0.75 4.76 5.35 2oatA1 ASN 140 HB2 0.05 -0.11 0.07 -0.04 2.88 2.85 2oatA1 ASN 140 HB3 0.06 0.16 -0.03 -0.04 2.79 2.93 2oatA1 ASN 140 HD21 0.12 -0.13 -0.12 -0.04 7.03 6.86 2oatA1 ASN 140 HD22 0.08 0.01 0.02 -0.04 7.74 7.81 2oatA1 THR 141 H 0.06 0.00 0.11 -0.55 8.28 7.90 2oatA1 THR 141 HA 0.05 0.33 0.87 -0.75 4.39 4.89 2oatA1 THR 141 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 2oatA1 THR 141 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 2oatA1 GLY 142 H 0.07 0.23 0.15 -0.55 8.43 8.33 2oatA1 GLY 142 HA2 0.08 0.13 0.46 -0.51 4.01 4.18 2oatA1 GLY 142 HA3 0.09 0.11 0.33 -0.51 4.01 4.03 2oatA1 VAL 143 H 0.08 0.09 -0.06 -0.55 8.24 7.80 2oatA1 VAL 143 HA 0.27 0.32 0.47 -0.75 4.13 4.44 2oatA1 VAL 143 HB -0.03 -0.04 0.25 -0.04 2.12 2.26 2oatA1 VAL 143 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 2oatA1 VAL 143 HG23 -0.17 0.00 0.07 -0.04 0.95 0.81 2oatA1 GLU 144 H 0.09 0.02 -0.41 -0.55 8.60 7.75 2oatA1 GLU 144 HA 0.14 0.09 0.39 -0.75 4.29 4.16 2oatA1 GLU 144 HB2 0.09 0.01 0.11 -0.04 2.09 2.25 2oatA1 GLU 144 HB3 0.11 0.08 0.01 -0.04 1.99 2.15 2oatA1 GLU 144 HG2 0.08 0.12 0.04 -0.04 2.34 2.54 2oatA1 GLU 144 HG3 0.06 -0.07 0.05 -0.04 2.34 2.34 2oatA1 ALA 145 H 0.10 0.37 -0.25 -0.55 8.40 8.07 2oatA1 ALA 145 HA 0.05 0.09 0.39 -0.75 4.34 4.11 2oatA1 ALA 145 HB3 0.02 0.03 0.00 -0.04 1.41 1.43 2oatA1 GLY 146 H 0.16 0.42 -0.12 -0.55 8.43 8.34 2oatA1 GLY 146 HA2 -0.21 0.03 0.34 -0.51 4.01 3.66 2oatA1 GLY 146 HA3 0.04 0.06 0.24 -0.51 4.01 3.85 2oatA1 GLU 147 H 0.32 0.56 -0.10 -0.55 8.60 8.83 2oatA1 GLU 147 HA 0.32 0.05 0.45 -0.75 4.29 4.36 2oatA1 GLU 147 HB2 0.19 0.04 0.11 -0.04 2.09 2.39 2oatA1 GLU 147 HB3 0.18 0.03 -0.02 -0.04 1.99 2.14 2oatA1 GLU 147 HG2 0.46 0.00 0.02 -0.04 2.34 2.78 2oatA1 GLU 147 HG3 0.17 -0.08 -0.05 -0.04 2.34 2.33 2oatA1 THR 148 H 0.07 0.48 -0.24 -0.55 8.28 8.05 2oatA1 THR 148 HA -0.24 0.05 0.42 -0.75 4.39 3.86 2oatA1 THR 148 HB -0.02 0.10 0.07 -0.04 4.32 4.43 2oatA1 THR 148 HG23 -0.15 -0.01 -0.13 -0.04 1.22 0.89 2oatA1 ALA 149 H -0.07 0.50 -0.27 -0.55 8.40 8.01 2oatA1 ALA 149 HA -0.12 0.03 0.35 -0.75 4.34 3.85 2oatA1 ALA 149 HB3 -0.19 0.02 0.01 -0.04 1.41 1.21 2oatA1 CYS 150 H -0.08 0.46 -0.27 -0.55 8.50 8.07 2oatA1 CYS 150 HA -0.06 0.03 0.35 -0.75 4.58 4.15 2oatA1 CYS 150 HB2 0.14 0.08 0.13 -0.04 2.97 3.27 2oatA1 CYS 150 HB3 0.23 0.01 -0.04 -0.04 2.97 3.12 2oatA1 LYS 151 H -0.01 0.45 -0.27 -0.55 8.42 8.04 2oatA1 LYS 151 HA 0.07 0.03 0.40 -0.75 4.32 4.07 2oatA1 LYS 151 HB2 -0.13 0.06 0.18 -0.04 1.87 1.94 2oatA1 LYS 151 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.69 2oatA1 LYS 151 HG2 0.06 -0.00 0.02 -0.04 1.46 1.50 2oatA1 LYS 151 HG3 0.07 0.01 0.01 -0.04 1.46 1.50 2oatA1 LYS 151 HD2 0.10 -0.08 -0.04 -0.04 1.69 1.62 2oatA1 LYS 151 HD3 -0.12 -0.05 -0.05 -0.04 1.68 1.43 2oatA1 LYS 151 HE2 0.03 0.07 0.03 -0.04 2.99 3.08 2oatA1 LYS 151 HE3 0.09 -0.00 0.02 -0.04 2.99 3.06 2oatA1 LEU 152 H -0.06 0.63 -0.13 -0.55 8.37 8.27 2oatA1 LEU 152 HA 0.03 0.05 0.40 -0.75 4.35 4.07 2oatA1 LEU 152 HB2 -0.07 0.11 0.13 -0.04 1.64 1.77 2oatA1 LEU 152 HB3 -0.06 -0.00 -0.18 -0.04 1.64 1.36 2oatA1 LEU 152 HG -0.05 -0.05 -0.23 -0.04 1.64 1.27 2oatA1 LEU 152 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 2oatA1 LEU 152 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.58 2oatA1 ALA 153 H -0.03 0.55 -0.26 -0.55 8.40 8.12 2oatA1 ALA 153 HA 0.04 0.02 0.36 -0.75 4.34 4.00 2oatA1 ALA 153 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 2oatA1 ARG 154 H 0.06 0.56 -0.19 -0.55 8.46 8.35 2oatA1 ARG 154 HA -0.13 0.03 0.40 -0.75 4.34 3.89 2oatA1 ARG 154 HB2 0.13 0.08 0.15 -0.04 1.90 2.23 2oatA1 ARG 154 HB3 0.23 -0.05 -0.03 -0.04 1.80 1.91 2oatA1 ARG 154 HG2 0.11 -0.01 -0.05 -0.04 1.67 1.67 2oatA1 ARG 154 HG3 0.11 -0.01 -0.05 -0.04 1.67 1.68 2oatA1 ARG 154 HD2 0.17 0.00 -0.12 -0.04 3.22 3.23 2oatA1 ARG 154 HD3 0.19 -0.04 -0.05 -0.04 3.22 3.28 2oatA1 LYS 155 H 0.12 0.66 -0.08 -0.55 8.42 8.57 2oatA1 LYS 155 HA 0.25 -0.02 0.37 -0.75 4.32 4.16 2oatA1 LYS 155 HB2 0.13 0.09 0.11 -0.04 1.87 2.16 2oatA1 LYS 155 HB3 0.13 0.03 0.00 -0.04 1.79 1.91 2oatA1 LYS 155 HG2 0.10 0.17 -0.18 -0.04 1.46 1.51 2oatA1 LYS 155 HG3 0.13 -0.06 0.06 -0.04 1.46 1.54 2oatA1 LYS 155 HD2 0.17 -0.06 0.04 -0.04 1.69 1.80 2oatA1 LYS 155 HD3 0.13 -0.02 0.01 -0.04 1.68 1.77 2oatA1 LYS 155 HE2 0.09 -0.05 0.03 -0.04 2.99 3.02 2oatA1 LYS 155 HE3 0.09 -0.05 0.05 -0.04 2.99 3.03 2oatA1 TRP 156 H 0.26 0.70 -0.23 -0.55 7.97 8.15 2oatA1 TRP 156 HA 0.00 0.02 0.53 -0.75 4.62 4.42 2oatA1 TRP 156 HB2 -0.01 -0.01 0.13 -0.04 3.23 3.29 2oatA1 TRP 156 HB3 -0.04 0.12 0.18 -0.04 3.23 3.45 2oatA1 TRP 156 HD1 0.00 0.20 0.09 -0.04 7.22 7.47 2oatA1 TRP 156 HE1 0.00 -0.03 -0.10 -0.04 10.20 10.04 2oatA1 TRP 156 HE3 -0.06 0.11 -0.00 -0.04 7.59 7.60 2oatA1 TRP 156 HZ2 -0.00 -0.03 -0.10 -0.04 7.44 7.27 2oatA1 TRP 156 HZ3 -0.03 0.15 0.18 -0.04 7.13 7.39 2oatA1 TRP 156 HH2 -0.00 0.32 -0.08 -0.04 7.19 7.39 2oatA1 GLY 157 H 0.17 0.59 -0.12 -0.55 8.43 8.52 2oatA1 GLY 157 HA2 -0.33 0.04 0.44 -0.51 4.01 3.66 2oatA1 GLY 157 HA3 -0.20 0.06 0.38 -0.51 4.01 3.74 2oatA1 TYR 158 H -0.27 0.57 -0.10 -0.55 8.29 7.93 2oatA1 TYR 158 HA -0.08 0.17 0.55 -0.75 4.56 4.45 2oatA1 TYR 158 HB2 0.00 0.02 0.11 -0.04 3.06 3.15 2oatA1 TYR 158 HB3 -0.06 -0.04 -0.01 -0.04 2.98 2.84 2oatA1 TYR 158 HD2 0.04 0.17 -0.24 -0.04 7.15 7.08 2oatA1 TYR 158 HE2 0.15 -0.04 -0.12 -0.04 6.85 6.80 2oatA1 THR 159 H 0.02 0.63 0.08 -0.55 8.28 8.46 2oatA1 THR 159 HA -0.02 0.10 0.60 -0.75 4.39 4.31 2oatA1 THR 159 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 2oatA1 THR 159 HG23 0.07 -0.01 0.07 -0.04 1.22 1.30 2oatA1 VAL 160 H -0.39 0.60 0.01 -0.55 8.24 7.90 2oatA1 VAL 160 HA -0.21 0.18 1.05 -0.75 4.13 4.41 2oatA1 VAL 160 HB -1.29 0.07 0.16 -0.04 2.12 1.02 2oatA1 VAL 160 HG13 -0.14 -0.02 -0.08 -0.04 0.97 0.69 2oatA1 VAL 160 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 2oatA1 LYS 161 H -0.87 0.42 0.18 -0.55 8.42 7.60 2oatA1 LYS 161 HA -0.42 0.05 0.48 -0.75 4.32 3.68 2oatA1 LYS 161 HB2 -1.21 -0.06 0.14 -0.04 1.87 0.70 2oatA1 LYS 161 HB3 -0.50 0.11 0.27 -0.04 1.79 1.63 2oatA1 LYS 161 HG2 -0.15 -0.03 -0.03 -0.04 1.46 1.20 2oatA1 LYS 161 HG3 -0.17 -0.06 0.16 -0.04 1.46 1.36 2oatA1 LYS 161 HD2 0.08 0.11 0.19 -0.04 1.69 2.03 2oatA1 LYS 161 HD3 0.00 -0.10 0.11 -0.04 1.68 1.65 2oatA1 LYS 161 HE2 0.01 0.15 0.13 -0.04 2.99 3.24 2oatA1 LYS 161 HE3 0.04 -0.14 0.13 -0.04 2.99 2.97 2oatA1 GLY 162 H -0.23 0.16 -0.20 -0.55 8.43 7.62 2oatA1 GLY 162 HA2 -0.07 0.09 0.21 -0.51 4.01 3.73 2oatA1 GLY 162 HA3 -0.09 0.05 0.51 -0.51 4.01 3.97 2oatA1 ILE 163 H -0.10 0.49 0.10 -0.55 8.25 8.19 2oatA1 ILE 163 HA 0.01 0.04 0.43 -0.75 4.18 3.90 2oatA1 ILE 163 HB -0.08 -0.09 -0.25 -0.04 1.89 1.42 2oatA1 ILE 163 HG12 -0.02 0.05 -0.02 -0.04 1.49 1.46 2oatA1 ILE 163 HG13 -0.10 0.06 -0.05 -0.04 1.21 1.07 2oatA1 ILE 163 HG23 0.12 0.00 -0.22 -0.04 0.93 0.79 2oatA1 ILE 163 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.66 2oatA1 GLN 164 H 0.05 0.09 0.13 -0.55 8.47 8.19 2oatA1 GLN 164 HA -0.02 0.11 0.56 -0.75 4.36 4.26 2oatA1 GLN 164 HB2 -0.01 0.05 0.11 -0.04 2.15 2.26 2oatA1 GLN 164 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 2oatA1 GLN 164 HG2 -0.08 0.18 -0.18 -0.04 2.40 2.28 2oatA1 GLN 164 HG3 -0.06 -0.01 0.06 -0.04 2.39 2.33 2oatA1 GLN 164 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.87 2oatA1 GLN 164 HE22 -0.03 0.03 0.01 -0.04 7.69 7.67 2oatA1 LYS 165 H -0.26 0.15 0.16 -0.55 8.42 7.92 2oatA1 LYS 165 HA -0.83 -0.02 0.57 -0.75 4.32 3.29 2oatA1 LYS 165 HB2 -0.67 -0.02 0.14 -0.04 1.87 1.29 2oatA1 LYS 165 HB3 -2.05 -0.00 0.02 -0.04 1.79 -0.29 2oatA1 LYS 165 HG2 -1.36 -0.01 0.03 -0.04 1.46 0.08 2oatA1 LYS 165 HG3 -0.68 0.10 0.05 -0.04 1.46 0.88 2oatA1 LYS 165 HD2 -0.27 0.06 0.02 -0.04 1.69 1.46 2oatA1 LYS 165 HD3 -0.42 -0.03 0.04 -0.04 1.68 1.23 2oatA1 LYS 165 HE2 -0.33 -0.03 0.00 -0.04 2.99 2.59 2oatA1 LYS 165 HE3 -0.25 0.01 -0.00 -0.04 2.99 2.71 2oatA1 TYR 166 H 0.04 0.13 -0.07 -0.55 8.29 7.84 2oatA1 TYR 166 HA -0.19 0.03 0.46 -0.75 4.56 4.10 2oatA1 TYR 166 HB2 -0.01 0.03 0.17 -0.04 3.06 3.21 2oatA1 TYR 166 HB3 0.07 0.05 0.15 -0.04 2.98 3.22 2oatA1 TYR 166 HD2 -0.17 0.03 -0.02 -0.04 7.15 6.95 2oatA1 TYR 166 HE2 -0.15 0.02 -0.02 -0.04 6.85 6.65 2oatA1 LYS 167 H 0.24 0.86 0.23 -0.55 8.42 9.20 2oatA1 LYS 167 HA 0.15 0.17 0.84 -0.75 4.32 4.72 2oatA1 LYS 167 HB2 0.11 0.06 0.07 -0.04 1.87 2.07 2oatA1 LYS 167 HB3 0.08 -0.05 0.15 -0.04 1.79 1.93 2oatA1 LYS 167 HG2 0.06 -0.02 -0.08 -0.04 1.46 1.37 2oatA1 LYS 167 HG3 0.06 -0.09 -0.35 -0.04 1.46 1.04 2oatA1 LYS 167 HD2 0.02 -0.00 -0.14 -0.04 1.69 1.52 2oatA1 LYS 167 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 2oatA1 LYS 167 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2oatA1 LYS 167 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 2oatA1 ALA 168 H 0.41 -0.04 -0.26 -0.55 8.40 7.96 2oatA1 ALA 168 HA 0.04 0.33 0.54 -0.75 4.34 4.50 2oatA1 ALA 168 HB3 -0.22 -0.02 0.04 -0.04 1.41 1.17 2oatA1 LYS 169 H 0.07 0.62 0.41 -0.55 8.42 8.96 2oatA1 LYS 169 HA 0.18 0.36 1.09 -0.75 4.32 5.19 2oatA1 LYS 169 HB2 0.07 -0.07 -0.09 -0.04 1.87 1.75 2oatA1 LYS 169 HB3 0.12 -0.03 -0.09 -0.04 1.79 1.74 2oatA1 LYS 169 HG2 0.11 0.11 -0.42 -0.04 1.46 1.22 2oatA1 LYS 169 HG3 0.07 -0.01 -0.17 -0.04 1.46 1.31 2oatA1 LYS 169 HD2 0.11 -0.02 -0.16 -0.04 1.69 1.59 2oatA1 LYS 169 HD3 0.10 -0.06 -0.10 -0.04 1.68 1.58 2oatA1 LYS 169 HE2 0.06 0.01 -0.07 -0.04 2.99 2.95 2oatA1 LYS 169 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 2oatA1 ILE 170 H 0.27 0.79 0.39 -0.55 8.25 9.15 2oatA1 ILE 170 HA -0.05 0.19 1.02 -0.75 4.18 4.59 2oatA1 ILE 170 HB 0.05 0.01 0.10 -0.04 1.89 2.00 2oatA1 ILE 170 HG12 -0.05 -0.01 -0.08 -0.04 1.49 1.31 2oatA1 ILE 170 HG13 0.13 0.01 -0.45 -0.04 1.21 0.85 2oatA1 ILE 170 HG23 -0.81 -0.02 -0.18 -0.04 0.93 -0.12 2oatA1 ILE 170 HD13 0.13 -0.00 -0.07 -0.04 0.88 0.90 2oatA1 VAL 171 H -0.09 0.67 0.40 -0.55 8.24 8.66 2oatA1 VAL 171 HA 0.12 0.26 1.05 -0.75 4.13 4.80 2oatA1 VAL 171 HB 0.16 -0.05 0.13 -0.04 2.12 2.32 2oatA1 VAL 171 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 2oatA1 VAL 171 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 2oatA1 PHE 172 H 0.31 0.72 0.43 -0.55 8.34 9.26 2oatA1 PHE 172 HA -0.08 0.27 1.01 -0.75 4.62 5.06 2oatA1 PHE 172 HB2 0.04 0.07 -0.05 -0.04 3.15 3.17 2oatA1 PHE 172 HB3 0.01 -0.07 0.01 -0.04 3.06 2.97 2oatA1 PHE 172 HD2 -0.14 0.05 -0.13 -0.04 7.28 7.02 2oatA1 PHE 172 HE2 -1.01 -0.01 -0.12 -0.04 7.38 6.20 2oatA1 PHE 172 HZ -0.94 -0.02 -0.15 -0.04 7.32 6.16 2oatA1 ALA 173 H 0.16 0.12 0.20 -0.55 8.40 8.33 2oatA1 ALA 173 HA 0.27 0.37 0.90 -0.75 4.34 5.13 2oatA1 ALA 173 HB3 0.34 -0.04 0.03 -0.04 1.41 1.70 2oatA1 ALA 174 H 0.15 0.75 0.27 -0.55 8.40 9.03 2oatA1 ALA 174 HA 0.09 0.03 0.40 -0.75 4.34 4.11 2oatA1 ALA 174 HB3 0.08 -0.00 0.06 -0.04 1.41 1.50 2oatA1 GLY 175 H 0.06 0.09 0.21 -0.55 8.43 8.24 2oatA1 GLY 175 HA2 0.05 0.01 0.31 -0.51 4.01 3.88 2oatA1 GLY 175 HA3 -0.01 0.13 0.54 -0.51 4.01 4.17 2oatA1 ASN 176 H 0.06 0.43 -0.09 -0.55 8.53 8.39 2oatA1 ASN 176 HA 0.05 -0.06 0.33 -0.75 4.76 4.32 2oatA1 ASN 176 HB2 0.19 -0.13 -0.01 -0.04 2.88 2.90 2oatA1 ASN 176 HB3 0.12 0.20 0.14 -0.04 2.79 3.21 2oatA1 ASN 176 HD21 0.04 0.61 -0.12 -0.04 7.03 7.52 2oatA1 ASN 176 HD22 0.14 0.36 -0.09 -0.04 7.74 8.11 2oatA1 PHE 177 H 0.22 0.18 0.11 -0.55 8.34 8.30 2oatA1 PHE 177 HA 0.02 0.20 0.68 -0.75 4.62 4.77 2oatA1 PHE 177 HB2 -0.01 0.19 -0.08 -0.04 3.15 3.21 2oatA1 PHE 177 HB3 0.00 -0.17 0.13 -0.04 3.06 2.99 2oatA1 PHE 177 HD2 -0.03 0.02 -0.15 -0.04 7.28 7.07 2oatA1 PHE 177 HE2 -0.08 0.03 -0.08 -0.04 7.38 7.20 2oatA1 PHE 177 HZ -0.10 0.03 -0.10 -0.04 7.32 7.10 2oatA1 TRP 178 H -0.56 0.28 0.06 -0.55 7.97 7.20 2oatA1 TRP 178 HA -0.01 0.13 0.63 -0.75 4.62 4.62 2oatA1 TRP 178 HB2 -0.04 -0.05 0.14 -0.04 3.23 3.23 2oatA1 TRP 178 HB3 -0.02 0.05 -0.10 -0.04 3.23 3.12 2oatA1 TRP 178 HD1 -0.10 -0.06 -0.27 -0.04 7.22 6.76 2oatA1 TRP 178 HE1 -0.55 0.12 -0.13 -0.04 10.20 9.60 2oatA1 TRP 178 HE3 -0.03 -0.09 0.03 -0.04 7.59 7.45 2oatA1 TRP 178 HZ2 -0.19 0.18 -0.27 -0.04 7.44 7.11 2oatA1 TRP 178 HZ3 0.02 -0.02 -0.24 -0.04 7.13 6.84 2oatA1 TRP 178 HH2 0.12 0.04 -0.26 -0.04 7.19 7.04 2oatA1 GLY 179 H -1.46 0.19 0.07 -0.55 8.43 6.68 2oatA1 GLY 179 HA2 -0.19 0.03 0.27 -0.51 4.01 3.61 2oatA1 GLY 179 HA3 -0.30 0.12 1.03 -0.51 4.01 4.35 2oatA1 ARG 180 H -0.22 0.04 0.14 -0.55 8.46 7.87 2oatA1 ARG 180 HA -0.35 0.36 1.02 -0.75 4.34 4.62 2oatA1 ARG 180 HB2 -0.12 -0.07 0.05 -0.04 1.90 1.72 2oatA1 ARG 180 HB3 -0.18 0.14 0.17 -0.04 1.80 1.88 2oatA1 ARG 180 HG2 -0.04 -0.26 -0.41 -0.04 1.67 0.92 2oatA1 ARG 180 HG3 -0.01 0.04 -0.06 -0.04 1.67 1.60 2oatA1 ARG 180 HD2 -0.10 0.12 0.02 -0.04 3.22 3.22 2oatA1 ARG 180 HD3 -0.12 0.09 -0.10 -0.04 3.22 3.05 2oatA1 THR 181 H -0.32 -0.07 -0.01 -0.55 8.28 7.33 2oatA1 THR 181 HA -0.17 0.23 0.61 -0.75 4.39 4.32 2oatA1 THR 181 HB -0.10 0.04 0.12 -0.04 4.32 4.34 2oatA1 THR 181 HG23 -0.08 0.01 0.03 -0.04 1.22 1.14 2oatA1 LEU 182 H -0.11 0.17 0.15 -0.55 8.37 8.03 2oatA1 LEU 182 HA -0.09 0.22 0.33 -0.75 4.35 4.06 2oatA1 LEU 182 HB2 -0.06 -0.12 0.18 -0.04 1.64 1.60 2oatA1 LEU 182 HB3 -0.04 0.06 -0.04 -0.04 1.64 1.57 2oatA1 LEU 182 HG -0.06 0.16 0.06 -0.04 1.64 1.76 2oatA1 LEU 182 HD13 -0.10 0.02 0.05 -0.04 0.93 0.86 2oatA1 LEU 182 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 2oatA1 SER 183 H -0.06 0.01 -0.20 -0.55 8.46 7.66 2oatA1 SER 183 HA 0.06 0.16 0.40 -0.75 4.49 4.36 2oatA1 SER 183 HB2 0.08 -0.15 -0.00 -0.04 3.95 3.83 2oatA1 SER 183 HB3 0.49 0.08 -0.14 -0.04 3.93 4.32 2oatA1 ALA 184 H -0.50 -0.04 -0.36 -0.55 8.40 6.96 2oatA1 ALA 184 HA -1.62 0.08 0.26 -0.75 4.34 2.31 2oatA1 ALA 184 HB3 -1.41 -0.02 -0.28 -0.04 1.41 -0.34 2oatA1 ILE 185 H -0.30 0.56 -0.31 -0.55 8.25 7.65 2oatA1 ILE 185 HA -0.22 -0.00 0.46 -0.75 4.18 3.66 2oatA1 ILE 185 HB 0.05 -0.01 -0.23 -0.04 1.89 1.66 2oatA1 ILE 185 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.47 2oatA1 ILE 185 HG13 0.24 -0.03 -0.34 -0.04 1.21 1.03 2oatA1 ILE 185 HG23 -0.22 0.04 -0.07 -0.04 0.93 0.64 2oatA1 ILE 185 HD13 0.08 0.05 -0.03 -0.04 0.88 0.94 2oatA1 SER 186 H -0.05 0.25 -0.63 -0.55 8.46 7.49 2oatA1 SER 186 HA -0.12 0.07 0.43 -0.75 4.49 4.12 2oatA1 SER 186 HB2 0.16 0.20 0.15 -0.04 3.95 4.42 2oatA1 SER 186 HB3 0.08 0.10 0.14 -0.04 3.93 4.21 2oatA1 SER 187 H -0.14 0.26 -0.46 -0.55 8.46 7.57 2oatA1 SER 187 HA -0.12 0.23 0.66 -0.75 4.49 4.50 2oatA1 SER 187 HB2 -0.91 -0.07 -0.04 -0.04 3.95 2.89 2oatA1 SER 187 HB3 -1.14 0.03 -0.13 -0.04 3.93 2.66 2oatA1 SER 188 H -0.12 0.27 -0.42 -0.55 8.46 7.65 2oatA1 SER 188 HA 0.00 0.06 0.44 -0.75 4.49 4.24 2oatA1 SER 188 HB2 -0.09 0.02 0.08 -0.04 3.95 3.92 2oatA1 SER 188 HB3 0.07 0.24 0.08 -0.04 3.93 4.28 2oatA1 THR 189 H 0.08 0.08 0.17 -0.55 8.28 8.06 2oatA1 THR 189 HA 0.11 0.30 0.82 -0.75 4.39 4.87 2oatA1 THR 189 HB 0.07 0.04 0.19 -0.04 4.32 4.58 2oatA1 THR 189 HG23 0.05 0.04 -0.07 -0.04 1.22 1.19 2oatA1 ASP 190 H 0.13 0.07 -0.19 -0.55 8.40 7.87 2oatA1 ASP 190 HA 0.01 0.26 0.80 -0.75 4.63 4.95 2oatA1 ASP 190 HB2 0.08 0.04 0.03 -0.04 2.71 2.82 2oatA1 ASP 190 HB3 0.06 -0.03 0.15 -0.04 2.70 2.84 2oatA1 PRO 191 HA -1.47 0.06 0.35 -0.51 4.44 2.88 2oatA1 PRO 191 HB2 -0.18 0.03 0.05 -0.04 2.28 2.13 2oatA1 PRO 191 HB3 -0.25 0.05 0.09 -0.04 2.02 1.86 2oatA1 PRO 191 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 2oatA1 PRO 191 HG3 -0.05 0.09 0.06 -0.04 2.03 2.08 2oatA1 PRO 191 HD2 -0.07 0.06 0.24 -0.04 3.68 3.87 2oatA1 PRO 191 HD3 -0.01 0.46 0.35 -0.04 3.65 4.40 2oatA1 THR 192 H -0.14 0.09 -0.27 -0.55 8.28 7.41 2oatA1 THR 192 HA -0.11 0.12 0.32 -0.75 4.39 3.97 2oatA1 THR 192 HB -0.02 -0.04 0.01 -0.04 4.32 4.22 2oatA1 THR 192 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 2oatA1 SER 193 H -0.10 0.24 -0.33 -0.55 8.46 7.73 2oatA1 SER 193 HA 0.06 0.11 0.57 -0.75 4.49 4.47 2oatA1 SER 193 HB2 0.03 0.10 0.13 -0.04 3.95 4.17 2oatA1 SER 193 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2oatA1 TYR 194 H -0.32 0.18 -0.06 -0.55 8.29 7.55 2oatA1 TYR 194 HA 0.31 0.23 0.90 -0.75 4.56 5.25 2oatA1 TYR 194 HB2 -0.25 -0.08 -0.06 -0.04 3.06 2.63 2oatA1 TYR 194 HB3 -0.14 0.21 -0.05 -0.04 2.98 2.95 2oatA1 TYR 194 HD2 -0.06 -0.06 -0.35 -0.04 7.15 6.64 2oatA1 TYR 194 HE2 -0.06 -0.07 -0.34 -0.04 6.85 6.34 2oatA1 ASP 195 H -0.31 0.59 0.05 -0.55 8.40 8.19 2oatA1 ASP 195 HA 0.17 -0.09 0.34 -0.75 4.63 4.29 2oatA1 ASP 195 HB2 -0.26 0.12 0.18 -0.04 2.71 2.70 2oatA1 ASP 195 HB3 -0.17 0.03 0.02 -0.04 2.70 2.53 2oatA1 GLY 196 H 0.03 0.05 0.19 -0.55 8.43 8.16 2oatA1 GLY 196 HA2 -0.12 -0.03 0.35 -0.51 4.01 3.70 2oatA1 GLY 196 HA3 -0.34 0.11 0.46 -0.51 4.01 3.73 2oatA1 PHE 197 H 0.17 0.39 -0.18 -0.55 8.34 8.17 2oatA1 PHE 197 HA -0.03 0.21 0.96 -0.75 4.62 5.00 2oatA1 PHE 197 HB2 0.18 0.13 -0.04 -0.04 3.15 3.38 2oatA1 PHE 197 HB3 0.03 -0.11 0.11 -0.04 3.06 3.05 2oatA1 PHE 197 HD2 0.01 0.09 -0.11 -0.04 7.28 7.23 2oatA1 PHE 197 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.24 2oatA1 PHE 197 HZ -0.04 -0.08 -0.03 -0.04 7.32 7.13 2oatA1 GLY 198 H -0.11 -0.09 -0.07 -0.55 8.43 7.61 2oatA1 GLY 198 HA2 -1.28 0.21 0.21 -0.51 4.01 2.65 2oatA1 GLY 198 HA3 -1.01 -0.08 0.20 -0.51 4.01 2.61 2oatA1 PRO 199 HA -0.49 0.00 0.30 -0.51 4.44 3.74 2oatA1 PRO 199 HB2 -0.12 0.09 0.03 -0.04 2.28 2.25 2oatA1 PRO 199 HB3 -0.13 0.00 0.09 -0.04 2.02 1.95 2oatA1 PRO 199 HG2 -0.13 0.03 -0.01 -0.04 2.03 1.88 2oatA1 PRO 199 HG3 -0.09 0.02 0.06 -0.04 2.03 1.97 2oatA1 PRO 199 HD2 -0.13 0.13 0.14 -0.04 3.68 3.77 2oatA1 PRO 199 HD3 -0.13 0.07 0.28 -0.04 3.65 3.83 2oatA1 PHE 200 H -0.08 0.11 0.11 -0.55 8.34 7.93 2oatA1 PHE 200 HA -0.05 0.23 0.96 -0.75 4.62 5.01 2oatA1 PHE 200 HB2 -0.06 0.01 0.02 -0.04 3.15 3.08 2oatA1 PHE 200 HB3 -0.06 0.07 0.09 -0.04 3.06 3.12 2oatA1 PHE 200 HD2 -0.03 0.03 -0.08 -0.04 7.28 7.15 2oatA1 PHE 200 HE2 0.07 0.04 -0.13 -0.04 7.38 7.32 2oatA1 PHE 200 HZ 0.16 0.01 -0.10 -0.04 7.32 7.35 2oatA1 MET 201 H 0.05 0.11 0.12 -0.55 8.47 8.20 2oatA1 MET 201 HA -0.13 0.06 0.41 -0.75 4.52 4.11 2oatA1 MET 201 HB2 -0.17 -0.11 0.06 -0.04 2.15 1.89 2oatA1 MET 201 HB3 -0.36 -0.01 0.14 -0.04 2.03 1.75 2oatA1 MET 201 HG2 -0.93 -0.13 -0.07 -0.04 2.63 1.46 2oatA1 MET 201 HG3 -0.95 0.30 -0.32 -0.04 2.56 1.54 2oatA1 MET 201 HE3 -0.07 -0.05 -0.03 -0.04 2.10 1.91 2oatA1 PRO 202 HA -0.02 0.07 0.53 -0.51 4.44 4.52 2oatA1 PRO 202 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 2oatA1 PRO 202 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2oatA1 PRO 202 HG2 -0.05 0.04 0.02 -0.04 2.03 2.00 2oatA1 PRO 202 HG3 -0.03 0.02 0.07 -0.04 2.03 2.04 2oatA1 PRO 202 HD2 -0.11 -0.00 0.22 -0.04 3.68 3.74 2oatA1 PRO 202 HD3 -0.06 0.23 0.24 -0.04 3.65 4.02 2oatA1 GLY 203 H 0.06 0.11 0.14 -0.55 8.43 8.19 2oatA1 GLY 203 HA2 0.14 0.01 0.29 -0.51 4.01 3.95 2oatA1 GLY 203 HA3 0.14 0.22 0.48 -0.51 4.01 4.34 2oatA1 PHE 204 H 0.23 0.17 -0.20 -0.55 8.34 7.99 2oatA1 PHE 204 HA 0.33 0.27 0.93 -0.75 4.62 5.40 2oatA1 PHE 204 HB2 0.07 0.12 0.03 -0.04 3.15 3.33 2oatA1 PHE 204 HB3 0.07 -0.03 -0.11 -0.04 3.06 2.95 2oatA1 PHE 204 HD2 0.10 0.08 -0.42 -0.04 7.28 7.00 2oatA1 PHE 204 HE2 0.22 0.01 -0.12 -0.04 7.38 7.45 2oatA1 PHE 204 HZ 0.31 -0.12 -0.12 -0.04 7.32 7.35 2oatA1 ASP 205 H 0.31 0.63 0.33 -0.55 8.40 9.12 2oatA1 ASP 205 HA 0.15 0.17 0.91 -0.75 4.63 5.10 2oatA1 ASP 205 HB2 0.13 -0.00 0.04 -0.04 2.71 2.83 2oatA1 ASP 205 HB3 0.10 0.02 -0.02 -0.04 2.70 2.76 2oatA1 ILE 206 H 0.11 0.20 0.17 -0.55 8.25 8.18 2oatA1 ILE 206 HA 0.20 0.26 1.01 -0.75 4.18 4.90 2oatA1 ILE 206 HB 0.07 -0.02 0.03 -0.04 1.89 1.92 2oatA1 ILE 206 HG12 0.11 0.04 -0.26 -0.04 1.49 1.34 2oatA1 ILE 206 HG13 0.11 -0.05 -0.42 -0.04 1.21 0.81 2oatA1 ILE 206 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.73 2oatA1 ILE 206 HD13 -0.02 -0.00 -0.25 -0.04 0.88 0.56 2oatA1 ILE 207 H 0.17 0.62 0.36 -0.55 8.25 8.86 2oatA1 ILE 207 HA 0.07 0.18 0.82 -0.75 4.18 4.50 2oatA1 ILE 207 HB 0.04 -0.01 0.04 -0.04 1.89 1.92 2oatA1 ILE 207 HG12 0.19 0.10 -0.05 -0.04 1.49 1.68 2oatA1 ILE 207 HG13 0.16 0.09 -0.32 -0.04 1.21 1.10 2oatA1 ILE 207 HG23 0.02 0.01 -0.21 -0.04 0.93 0.70 2oatA1 ILE 207 HD13 -0.17 -0.02 -0.18 -0.04 0.88 0.47 2oatA1 PRO 208 HA 0.10 -0.03 0.56 -0.51 4.44 4.56 2oatA1 PRO 208 HB2 0.04 0.08 -0.02 -0.04 2.28 2.33 2oatA1 PRO 208 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2oatA1 PRO 208 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2oatA1 PRO 208 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2oatA1 PRO 208 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 2oatA1 PRO 208 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 2oatA1 TYR 209 H 0.21 0.11 0.18 -0.55 8.29 8.24 2oatA1 TYR 209 HA 0.10 0.05 0.52 -0.75 4.56 4.48 2oatA1 TYR 209 HB2 0.05 0.22 0.11 -0.04 3.06 3.40 2oatA1 TYR 209 HB3 -0.02 0.01 -0.01 -0.04 2.98 2.93 2oatA1 TYR 209 HD2 0.06 0.01 -0.05 -0.04 7.15 7.14 2oatA1 TYR 209 HE2 0.11 0.12 -0.12 -0.04 6.85 6.92 2oatA1 ASN 210 H -1.28 0.11 0.07 -0.55 8.53 6.89 2oatA1 ASN 210 HA -1.90 -0.04 0.29 -0.75 4.76 2.35 2oatA1 ASN 210 HB2 -0.78 -0.02 -0.11 -0.04 2.88 1.94 2oatA1 ASN 210 HB3 -0.31 0.22 -0.15 -0.04 2.79 2.51 2oatA1 ASN 210 HD21 -0.13 0.01 0.11 -0.04 7.03 6.97 2oatA1 ASN 210 HD22 -0.14 0.09 0.05 -0.04 7.74 7.70 2oatA1 ASP 211 H -0.03 0.13 -0.39 -0.55 8.40 7.56 2oatA1 ASP 211 HA -0.03 0.14 0.82 -0.75 4.63 4.80 2oatA1 ASP 211 HB2 -0.03 0.22 -0.38 -0.04 2.71 2.48 2oatA1 ASP 211 HB3 0.02 0.11 -0.03 -0.04 2.70 2.76 2oatA1 LEU 212 H 0.06 0.23 0.03 -0.55 8.37 8.13 2oatA1 LEU 212 HA 0.01 0.07 0.36 -0.75 4.35 4.04 2oatA1 LEU 212 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 2oatA1 LEU 212 HB3 0.00 0.06 -0.07 -0.04 1.64 1.59 2oatA1 LEU 212 HG -0.02 0.06 -0.07 -0.04 1.64 1.57 2oatA1 LEU 212 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.67 2oatA1 LEU 212 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 2oatA1 PRO 213 HA -0.02 0.10 0.42 -0.51 4.44 4.43 2oatA1 PRO 213 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 2oatA1 PRO 213 HB3 -0.01 0.08 0.05 -0.04 2.02 2.10 2oatA1 PRO 213 HG2 -0.00 0.09 0.05 -0.04 2.03 2.12 2oatA1 PRO 213 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 2oatA1 PRO 213 HD2 -0.00 0.06 0.03 -0.04 3.68 3.72 2oatA1 PRO 213 HD3 0.01 0.08 0.15 -0.04 3.65 3.85 2oatA1 ALA 214 H -0.01 0.10 -0.36 -0.55 8.40 7.58 2oatA1 ALA 214 HA -0.03 0.06 0.42 -0.75 4.34 4.03 2oatA1 ALA 214 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 2oatA1 LEU 215 H -0.08 0.38 -0.18 -0.55 8.37 7.95 2oatA1 LEU 215 HA -0.25 0.02 0.39 -0.75 4.35 3.76 2oatA1 LEU 215 HB2 -0.23 0.04 0.09 -0.04 1.64 1.50 2oatA1 LEU 215 HB3 -0.22 0.06 -0.05 -0.04 1.64 1.40 2oatA1 LEU 215 HG -1.06 -0.04 -0.08 -0.04 1.64 0.42 2oatA1 LEU 215 HD13 -0.45 -0.01 -0.10 -0.04 0.93 0.34 2oatA1 LEU 215 HD23 -0.64 0.00 -0.11 -0.04 0.89 0.10 2oatA1 GLU 216 H -0.09 0.61 -0.06 -0.55 8.60 8.52 2oatA1 GLU 216 HA -0.11 0.05 0.44 -0.75 4.29 3.91 2oatA1 GLU 216 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 2oatA1 GLU 216 HB3 -0.04 0.04 0.10 -0.04 1.99 2.05 2oatA1 GLU 216 HG2 -0.03 0.02 -0.30 -0.04 2.34 1.98 2oatA1 GLU 216 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 2oatA1 ARG 217 H -0.07 0.54 -0.20 -0.55 8.46 8.18 2oatA1 ARG 217 HA -0.06 0.01 0.41 -0.75 4.34 3.95 2oatA1 ARG 217 HB2 -0.04 0.05 0.12 -0.04 1.90 2.00 2oatA1 ARG 217 HB3 -0.04 0.12 0.13 -0.04 1.80 1.97 2oatA1 ARG 217 HG2 -0.03 -0.00 -0.08 -0.04 1.67 1.52 2oatA1 ARG 217 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 2oatA1 ARG 217 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2oatA1 ARG 217 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2oatA1 ALA 218 H -0.09 0.52 -0.11 -0.55 8.40 8.17 2oatA1 ALA 218 HA -0.05 -0.01 0.41 -0.75 4.34 3.94 2oatA1 ALA 218 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 2oatA1 LEU 219 H -0.17 0.52 -0.25 -0.55 8.37 7.93 2oatA1 LEU 219 HA -0.12 0.08 0.42 -0.75 4.35 3.98 2oatA1 LEU 219 HB2 -0.38 0.02 0.02 -0.04 1.64 1.26 2oatA1 LEU 219 HB3 -0.22 0.04 0.05 -0.04 1.64 1.47 2oatA1 LEU 219 HG -0.20 0.17 -0.08 -0.04 1.64 1.50 2oatA1 LEU 219 HD13 -0.04 -0.03 -0.26 -0.04 0.93 0.57 2oatA1 LEU 219 HD23 -0.09 -0.03 -0.23 -0.04 0.89 0.50 2oatA1 GLN 220 H -0.15 0.33 -0.66 -0.55 8.47 7.44 2oatA1 GLN 220 HA -0.18 0.03 0.37 -0.75 4.36 3.83 2oatA1 GLN 220 HB2 -0.06 0.06 0.09 -0.04 2.15 2.19 2oatA1 GLN 220 HB3 -0.05 -0.10 0.07 -0.04 2.02 1.90 2oatA1 GLN 220 HG2 -0.10 0.16 0.13 -0.04 2.40 2.55 2oatA1 GLN 220 HG3 -0.05 -0.13 0.03 -0.04 2.39 2.20 2oatA1 GLN 220 HE21 -0.13 -0.10 -0.11 -0.04 6.97 6.59 2oatA1 GLN 220 HE22 -0.25 0.56 -0.07 -0.04 7.69 7.89 2oatA1 ASP 221 H -0.06 0.38 -0.19 -0.55 8.40 7.97 2oatA1 ASP 221 HA -0.01 0.08 0.51 -0.75 4.63 4.46 2oatA1 ASP 221 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 2oatA1 ASP 221 HB3 -0.01 0.09 0.17 -0.04 2.70 2.92 2oatA1 PRO 222 HA 0.02 0.26 0.43 -0.51 4.44 4.64 2oatA1 PRO 222 HB2 0.01 0.02 0.05 -0.04 2.28 2.31 2oatA1 PRO 222 HB3 0.02 0.06 0.14 -0.04 2.02 2.19 2oatA1 PRO 222 HG2 0.01 -0.05 0.04 -0.04 2.03 2.00 2oatA1 PRO 222 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2oatA1 PRO 222 HD2 0.00 -0.05 0.26 -0.04 3.68 3.86 2oatA1 PRO 222 HD3 0.00 0.38 0.35 -0.04 3.65 4.34 2oatA1 ASN 223 H 0.02 -0.01 -0.48 -0.55 8.53 7.51 2oatA1 ASN 223 HA 0.02 0.13 0.55 -0.75 4.76 4.71 2oatA1 ASN 223 HB2 0.04 -0.06 0.04 -0.04 2.88 2.85 2oatA1 ASN 223 HB3 0.06 0.30 0.14 -0.04 2.79 3.24 2oatA1 ASN 223 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.97 2oatA1 ASN 223 HD22 0.04 -0.00 0.01 -0.04 7.74 7.74 2oatA1 VAL 224 H 0.03 0.47 -0.30 -0.55 8.24 7.88 2oatA1 VAL 224 HA 0.05 -0.05 0.64 -0.75 4.13 4.02 2oatA1 VAL 224 HB 0.02 0.21 0.07 -0.04 2.12 2.37 2oatA1 VAL 224 HG13 0.02 -0.04 -0.24 -0.04 0.97 0.66 2oatA1 VAL 224 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.82 2oatA1 ALA 225 H 0.06 0.66 0.46 -0.55 8.40 9.03 2oatA1 ALA 225 HA 0.25 0.27 0.84 -0.75 4.34 4.95 2oatA1 ALA 225 HB3 0.11 -0.00 0.06 -0.04 1.41 1.53 2oatA1 ALA 226 H 0.02 0.30 0.30 -0.55 8.40 8.47 2oatA1 ALA 226 HA -0.02 0.16 0.75 -0.75 4.34 4.47 2oatA1 ALA 226 HB3 -0.12 -0.01 -0.14 -0.04 1.41 1.09 2oatA1 PHE 227 H -0.01 0.75 0.31 -0.55 8.34 8.84 2oatA1 PHE 227 HA -0.26 0.21 0.96 -0.75 4.62 4.77 2oatA1 PHE 227 HB2 -0.15 0.06 -0.10 -0.04 3.15 2.91 2oatA1 PHE 227 HB3 -0.21 -0.04 0.07 -0.04 3.06 2.84 2oatA1 PHE 227 HD2 -0.30 0.02 -0.17 -0.04 7.28 6.78 2oatA1 PHE 227 HE2 -0.13 -0.05 -0.29 -0.04 7.38 6.87 2oatA1 PHE 227 HZ 0.14 -0.08 -0.16 -0.04 7.32 7.18 2oatA1 MET 228 H -0.71 0.72 0.32 -0.55 8.47 8.25 2oatA1 MET 228 HA -0.41 0.27 1.02 -0.75 4.52 4.66 2oatA1 MET 228 HB2 -0.61 0.00 -0.04 -0.04 2.15 1.46 2oatA1 MET 228 HB3 -0.91 0.04 0.11 -0.04 2.03 1.23 2oatA1 MET 228 HG2 -0.38 -0.07 -0.23 -0.04 2.63 1.90 2oatA1 MET 228 HG3 -0.38 -0.01 -0.07 -0.04 2.56 2.06 2oatA1 MET 228 HE3 -0.65 -0.04 -0.10 -0.04 2.10 1.26 2oatA1 VAL 229 H -0.27 0.68 0.37 -0.55 8.24 8.47 2oatA1 VAL 229 HA -0.19 0.03 0.62 -0.75 4.13 3.83 2oatA1 VAL 229 HB -1.14 0.10 -0.34 -0.04 2.12 0.70 2oatA1 VAL 229 HG13 -0.09 0.01 -0.21 -0.04 0.97 0.63 2oatA1 VAL 229 HG23 0.33 0.04 -0.00 -0.04 0.95 1.27 2oatA1 GLU 230 H 0.03 0.16 0.13 -0.55 8.60 8.37 2oatA1 GLU 230 HA 0.05 0.22 0.91 -0.75 4.29 4.72 2oatA1 GLU 230 HB2 -0.02 -0.03 -0.00 -0.04 2.09 2.00 2oatA1 GLU 230 HB3 0.06 0.19 -0.09 -0.04 1.99 2.10 2oatA1 GLU 230 HG2 0.06 0.03 0.15 -0.04 2.34 2.54 2oatA1 GLU 230 HG3 0.03 -0.05 -0.00 -0.04 2.34 2.28 2oatA1 PRO 231 HA 0.25 0.07 0.31 -0.51 4.44 4.57 2oatA1 PRO 231 HB2 0.15 0.02 -0.08 -0.04 2.28 2.32 2oatA1 PRO 231 HB3 0.17 0.03 -0.09 -0.04 2.02 2.09 2oatA1 PRO 231 HG2 0.09 -0.11 -0.02 -0.04 2.03 1.95 2oatA1 PRO 231 HG3 0.12 0.08 -0.05 -0.04 2.03 2.15 2oatA1 PRO 231 HD2 0.09 0.06 0.22 -0.04 3.68 4.02 2oatA1 PRO 231 HD3 0.08 0.22 0.22 -0.04 3.65 4.12 2oatA1 ILE 232 H 0.14 0.14 -0.17 -0.55 8.25 7.81 2oatA1 ILE 232 HA 0.22 0.33 0.51 -0.75 4.18 4.49 2oatA1 ILE 232 HB 0.09 -0.13 -0.04 -0.04 1.89 1.77 2oatA1 ILE 232 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 2oatA1 ILE 232 HG13 0.12 0.15 -0.26 -0.04 1.21 1.18 2oatA1 ILE 232 HG23 0.07 0.02 -0.51 -0.04 0.93 0.47 2oatA1 ILE 232 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 2oatA1 GLN 233 H 0.05 0.59 0.08 -0.55 8.47 8.64 2oatA1 GLN 233 HA -0.03 -0.02 0.63 -0.75 4.36 4.18 2oatA1 GLN 233 HB2 -0.18 0.04 0.09 -0.04 2.15 2.06 2oatA1 GLN 233 HB3 -0.12 -0.04 -0.03 -0.04 2.02 1.79 2oatA1 GLN 233 HG2 -0.36 -0.11 -0.04 -0.04 2.40 1.85 2oatA1 GLN 233 HG3 -1.10 0.10 -0.03 -0.04 2.39 1.32 2oatA1 GLN 233 HE21 -0.23 0.47 -0.23 -0.04 6.97 6.95 2oatA1 GLN 233 HE22 -0.35 -0.15 -0.12 -0.04 7.69 7.03 2oatA1 GLY 234 H 0.03 0.12 0.22 -0.55 8.43 8.25 2oatA1 GLY 234 HA2 0.02 0.17 0.38 -0.51 4.01 4.07 2oatA1 GLY 234 HA3 0.03 0.05 0.35 -0.51 4.01 3.92 2oatA1 GLU 235 H -0.03 0.08 0.12 -0.55 8.60 8.22 2oatA1 GLU 235 HA -0.12 0.16 0.40 -0.75 4.29 3.98 2oatA1 GLU 235 HB2 -0.18 0.00 0.05 -0.04 2.09 1.93 2oatA1 GLU 235 HB3 -0.35 0.10 0.07 -0.04 1.99 1.77 2oatA1 GLU 235 HG2 -0.27 -0.11 0.08 -0.04 2.34 2.01 2oatA1 GLU 235 HG3 -1.19 0.00 0.01 -0.04 2.34 1.12 2oatA1 ALA 236 H -0.02 -0.06 -0.46 -0.55 8.40 7.32 2oatA1 ALA 236 HA 0.02 0.08 0.33 -0.75 4.34 4.02 2oatA1 ALA 236 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 2oatA1 GLY 237 H -0.03 0.19 -0.62 -0.55 8.43 7.43 2oatA1 GLY 237 HA2 -0.04 0.01 0.09 -0.51 4.01 3.56 2oatA1 GLY 237 HA3 0.00 0.14 0.70 -0.51 4.01 4.34 2oatA1 VAL 238 H -0.00 0.30 0.16 -0.55 8.24 8.15 2oatA1 VAL 238 HA 0.02 -0.01 0.18 -0.75 4.13 3.57 2oatA1 VAL 238 HB 0.01 0.13 -0.07 -0.04 2.12 2.16 2oatA1 VAL 238 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 2oatA1 VAL 238 HG23 -0.00 -0.00 -0.35 -0.04 0.95 0.55 2oatA1 VAL 239 H 0.03 0.32 -0.11 -0.55 8.24 7.93 2oatA1 VAL 239 HA 0.07 0.23 0.68 -0.75 4.13 4.36 2oatA1 VAL 239 HB 0.05 -0.19 0.02 -0.04 2.12 1.96 2oatA1 VAL 239 HG13 0.19 0.01 -0.26 -0.04 0.97 0.87 2oatA1 VAL 239 HG23 0.04 0.00 -0.39 -0.04 0.95 0.56 2oatA1 VAL 240 H 0.07 0.28 0.07 -0.55 8.24 8.11 2oatA1 VAL 240 HA 0.12 0.10 0.68 -0.75 4.13 4.27 2oatA1 VAL 240 HB 0.02 0.00 0.13 -0.04 2.12 2.23 2oatA1 VAL 240 HG13 0.01 0.07 -0.06 -0.04 0.97 0.95 2oatA1 VAL 240 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 2oatA1 PRO 241 HA -0.24 0.08 0.56 -0.51 4.44 4.33 2oatA1 PRO 241 HB2 -0.42 -0.04 0.07 -0.04 2.28 1.86 2oatA1 PRO 241 HB3 -0.96 -0.06 0.09 -0.04 2.02 1.05 2oatA1 PRO 241 HG2 0.11 -0.04 0.02 -0.04 2.03 2.08 2oatA1 PRO 241 HG3 0.18 0.06 0.10 -0.04 2.03 2.33 2oatA1 PRO 241 HD2 0.11 0.07 0.31 -0.04 3.68 4.13 2oatA1 PRO 241 HD3 0.26 0.17 0.30 -0.04 3.65 4.34 2oatA1 ASP 242 H -0.16 0.07 0.14 -0.55 8.40 7.90 2oatA1 ASP 242 HA -0.02 0.17 0.47 -0.75 4.63 4.49 2oatA1 ASP 242 HB2 -0.03 -0.08 0.06 -0.04 2.71 2.62 2oatA1 ASP 242 HB3 -0.01 0.09 0.09 -0.04 2.70 2.83 2oatA1 PRO 243 HA 0.04 -0.01 0.46 -0.51 4.44 4.42 2oatA1 PRO 243 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 2oatA1 PRO 243 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2oatA1 PRO 243 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 2oatA1 PRO 243 HG3 0.00 0.08 0.12 -0.04 2.03 2.20 2oatA1 PRO 243 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2oatA1 PRO 243 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 2oatA1 GLY 244 H 0.06 0.12 0.18 -0.55 8.43 8.24 2oatA1 GLY 244 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 2oatA1 GLY 244 HA3 0.04 0.23 0.56 -0.51 4.01 4.33 2oatA1 TYR 245 H 0.15 0.69 -0.24 -0.55 8.29 8.34 2oatA1 TYR 245 HA -0.03 0.05 0.37 -0.75 4.56 4.20 2oatA1 TYR 245 HB2 -0.08 0.09 0.04 -0.04 3.06 3.07 2oatA1 TYR 245 HB3 -0.05 0.04 0.04 -0.04 2.98 2.98 2oatA1 TYR 245 HD2 -0.09 0.07 -0.08 -0.04 7.15 7.01 2oatA1 TYR 245 HE2 -0.05 0.04 -0.17 -0.04 6.85 6.64 2oatA1 LEU 246 H 0.10 0.16 -0.11 -0.55 8.37 7.97 2oatA1 LEU 246 HA -0.13 0.07 0.31 -0.75 4.35 3.84 2oatA1 LEU 246 HB2 0.11 0.01 0.01 -0.04 1.64 1.72 2oatA1 LEU 246 HB3 0.17 0.03 -0.04 -0.04 1.64 1.75 2oatA1 LEU 246 HG 0.17 0.03 0.01 -0.04 1.64 1.81 2oatA1 LEU 246 HD13 0.16 0.00 -0.07 -0.04 0.93 0.99 2oatA1 LEU 246 HD23 0.18 0.00 -0.09 -0.04 0.89 0.95 2oatA1 MET 247 H 0.04 0.03 -0.32 -0.55 8.47 7.67 2oatA1 MET 247 HA 0.05 0.10 0.47 -0.75 4.52 4.38 2oatA1 MET 247 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 2oatA1 MET 247 HB3 0.02 0.07 0.07 -0.04 2.03 2.15 2oatA1 MET 247 HG2 0.01 -0.02 -0.06 -0.04 2.63 2.52 2oatA1 MET 247 HG3 0.03 0.09 0.04 -0.04 2.56 2.67 2oatA1 MET 247 HE3 0.03 0.01 0.04 -0.04 2.10 2.15 2oatA1 GLY 248 H -0.03 0.51 -0.21 -0.55 8.43 8.15 2oatA1 GLY 248 HA2 -0.03 0.04 0.43 -0.51 4.01 3.93 2oatA1 GLY 248 HA3 -0.05 0.06 0.25 -0.51 4.01 3.76 2oatA1 VAL 249 H -0.28 0.59 -0.07 -0.55 8.24 7.93 2oatA1 VAL 249 HA -0.30 0.04 0.51 -0.75 4.13 3.63 2oatA1 VAL 249 HB -0.46 0.07 0.08 -0.04 2.12 1.77 2oatA1 VAL 249 HG13 -0.84 -0.01 -0.21 -0.04 0.97 -0.12 2oatA1 VAL 249 HG23 -0.75 0.04 -0.07 -0.04 0.95 0.13 2oatA1 ARG 250 H -0.01 0.49 -0.23 -0.55 8.46 8.16 2oatA1 ARG 250 HA 0.23 -0.01 0.31 -0.75 4.34 4.11 2oatA1 ARG 250 HB2 0.33 -0.06 0.04 -0.04 1.90 2.16 2oatA1 ARG 250 HB3 0.10 0.14 0.15 -0.04 1.80 2.15 2oatA1 ARG 250 HG2 0.06 -0.01 -0.02 -0.04 1.67 1.66 2oatA1 ARG 250 HG3 0.06 0.02 -0.30 -0.04 1.67 1.41 2oatA1 ARG 250 HD2 0.14 -0.06 -0.10 -0.04 3.22 3.16 2oatA1 ARG 250 HD3 0.04 0.06 0.02 -0.04 3.22 3.29 2oatA1 GLU 251 H -0.01 0.47 -0.14 -0.55 8.60 8.38 2oatA1 GLU 251 HA -0.01 0.02 0.48 -0.75 4.29 4.03 2oatA1 GLU 251 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 2oatA1 GLU 251 HB3 -0.02 0.05 0.17 -0.04 1.99 2.15 2oatA1 GLU 251 HG2 -0.03 0.02 -0.23 -0.04 2.34 2.06 2oatA1 GLU 251 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.25 2oatA1 LEU 252 H -0.05 0.49 -0.20 -0.55 8.37 8.05 2oatA1 LEU 252 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2oatA1 LEU 252 HB2 -0.09 0.12 0.15 -0.04 1.64 1.78 2oatA1 LEU 252 HB3 -0.03 0.03 -0.18 -0.04 1.64 1.41 2oatA1 LEU 252 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 2oatA1 LEU 252 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 2oatA1 LEU 252 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.70 2oatA1 CYS 253 H -0.05 0.62 -0.11 -0.55 8.50 8.40 2oatA1 CYS 253 HA 0.03 0.03 0.36 -0.75 4.58 4.24 2oatA1 CYS 253 HB2 0.04 0.02 0.11 -0.04 2.97 3.10 2oatA1 CYS 253 HB3 0.04 0.28 -0.05 -0.04 2.97 3.21 2oatA1 THR 254 H 0.01 0.54 -0.15 -0.55 8.28 8.14 2oatA1 THR 254 HA 0.02 0.00 0.45 -0.75 4.39 4.10 2oatA1 THR 254 HB -0.01 0.08 0.17 -0.04 4.32 4.52 2oatA1 THR 254 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 2oatA1 ARG 255 H -0.08 0.58 -0.09 -0.55 8.46 8.32 2oatA1 ARG 255 HA -0.13 -0.04 0.32 -0.75 4.34 3.74 2oatA1 ARG 255 HB2 -0.17 -0.03 0.12 -0.04 1.90 1.78 2oatA1 ARG 255 HB3 -0.43 0.07 0.14 -0.04 1.80 1.54 2oatA1 ARG 255 HG2 -0.59 0.06 -0.18 -0.04 1.67 0.92 2oatA1 ARG 255 HG3 -0.20 -0.06 0.05 -0.04 1.67 1.42 2oatA1 ARG 255 HD2 -0.25 0.01 -0.04 -0.04 3.22 2.90 2oatA1 ARG 255 HD3 -0.14 -0.04 -0.04 -0.04 3.22 2.96 2oatA1 HIS 256 H -0.08 0.44 -0.28 -0.55 8.41 7.94 2oatA1 HIS 256 HA 0.02 0.09 0.47 -0.75 4.63 4.46 2oatA1 HIS 256 HB2 -0.01 -0.01 0.01 -0.04 3.26 3.21 2oatA1 HIS 256 HB3 0.01 0.12 0.09 -0.04 3.20 3.37 2oatA1 HIS 256 HD2 -0.04 0.07 0.03 -0.04 6.97 6.98 2oatA1 HIS 256 HE1 -0.01 -0.07 -0.09 -0.04 7.75 7.53 2oatA1 GLN 257 H 0.05 0.35 -0.44 -0.55 8.47 7.88 2oatA1 GLN 257 HA 0.15 -0.07 0.29 -0.75 4.36 3.98 2oatA1 GLN 257 HB2 0.10 -0.03 -0.15 -0.04 2.15 2.02 2oatA1 GLN 257 HB3 0.15 0.16 0.23 -0.04 2.02 2.52 2oatA1 GLN 257 HG2 0.43 -0.06 0.04 -0.04 2.40 2.78 2oatA1 GLN 257 HG3 0.18 -0.07 0.04 -0.04 2.39 2.50 2oatA1 GLN 257 HE21 -0.06 0.07 -0.00 -0.04 6.97 6.93 2oatA1 GLN 257 HE22 0.17 -0.09 -0.03 -0.04 7.69 7.69 2oatA1 VAL 258 H 0.09 0.66 -0.01 -0.55 8.24 8.44 2oatA1 VAL 258 HA 0.17 0.29 0.77 -0.75 4.13 4.60 2oatA1 VAL 258 HB 0.06 -0.11 -0.06 -0.04 2.12 1.96 2oatA1 VAL 258 HG13 0.03 -0.04 -0.46 -0.04 0.97 0.46 2oatA1 VAL 258 HG23 0.10 0.11 -0.36 -0.04 0.95 0.77 2oatA1 LEU 259 H -0.12 0.77 0.28 -0.55 8.37 8.75 2oatA1 LEU 259 HA -0.23 0.03 0.63 -0.75 4.35 4.04 2oatA1 LEU 259 HB2 -0.26 -0.04 0.12 -0.04 1.64 1.43 2oatA1 LEU 259 HB3 -0.32 -0.12 -0.08 -0.04 1.64 1.08 2oatA1 LEU 259 HG -1.06 0.28 0.12 -0.04 1.64 0.93 2oatA1 LEU 259 HD13 -0.69 -0.03 -0.07 -0.04 0.93 0.10 2oatA1 LEU 259 HD23 -1.27 -0.01 -0.11 -0.04 0.89 -0.53 2oatA1 PHE 260 H 0.04 0.13 0.22 -0.55 8.34 8.17 2oatA1 PHE 260 HA -0.04 0.23 0.73 -0.75 4.62 4.79 2oatA1 PHE 260 HB2 -0.03 0.15 0.06 -0.04 3.15 3.29 2oatA1 PHE 260 HB3 -0.07 -0.24 0.31 -0.04 3.06 3.01 2oatA1 PHE 260 HD2 -0.07 0.12 -0.28 -0.04 7.28 7.01 2oatA1 PHE 260 HE2 -0.06 0.03 -0.15 -0.04 7.38 7.16 2oatA1 PHE 260 HZ -0.02 -0.07 -0.12 -0.04 7.32 7.07 2oatA1 ILE 261 H 0.00 0.89 0.33 -0.55 8.25 8.93 2oatA1 ILE 261 HA -0.14 0.16 0.94 -0.75 4.18 4.39 2oatA1 ILE 261 HB -0.27 -0.05 0.12 -0.04 1.89 1.66 2oatA1 ILE 261 HG12 -0.20 -0.00 -0.14 -0.04 1.49 1.11 2oatA1 ILE 261 HG13 -0.17 0.04 -0.28 -0.04 1.21 0.75 2oatA1 ILE 261 HG23 -0.23 -0.03 -0.22 -0.04 0.93 0.40 2oatA1 ILE 261 HD13 -0.25 -0.00 -0.22 -0.04 0.88 0.36 2oatA1 ALA 262 H -0.19 0.68 0.34 -0.55 8.40 8.68 2oatA1 ALA 262 HA 0.04 0.28 1.04 -0.75 4.34 4.95 2oatA1 ALA 262 HB3 -0.20 -0.01 0.08 -0.04 1.41 1.23 2oatA1 ASP 263 H -0.05 0.70 0.24 -0.55 8.40 8.75 2oatA1 ASP 263 HA -0.07 0.07 0.79 -0.75 4.63 4.66 2oatA1 ASP 263 HB2 -0.12 0.07 -0.02 -0.04 2.71 2.60 2oatA1 ASP 263 HB3 -0.02 0.01 0.11 -0.04 2.70 2.75 2oatA1 GLU 264 H -0.05 0.55 0.34 -0.55 8.60 8.90 2oatA1 GLU 264 HA 0.04 0.08 0.93 -0.75 4.29 4.58 2oatA1 GLU 264 HB2 -0.04 0.22 0.16 -0.04 2.09 2.39 2oatA1 GLU 264 HB3 0.04 -0.13 0.24 -0.04 1.99 2.09 2oatA1 GLU 264 HG2 0.01 0.02 -0.38 -0.04 2.34 1.94 2oatA1 GLU 264 HG3 -0.03 0.13 -0.03 -0.04 2.34 2.36 2oatA1 ILE 265 H 0.03 0.09 -0.25 -0.55 8.25 7.57 2oatA1 ILE 265 HA 0.04 -0.07 0.34 -0.75 4.18 3.73 2oatA1 ILE 265 HB 0.08 0.01 0.05 -0.04 1.89 1.98 2oatA1 ILE 265 HG12 0.04 -0.00 -0.40 -0.04 1.49 1.09 2oatA1 ILE 265 HG13 0.01 0.06 -0.37 -0.04 1.21 0.88 2oatA1 ILE 265 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.82 2oatA1 ILE 265 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.85 2oatA1 GLN 266 H 0.07 0.00 -0.14 -0.55 8.47 7.85 2oatA1 GLN 266 HA 0.08 0.30 0.84 -0.75 4.36 4.82 2oatA1 GLN 266 HB2 0.08 -0.13 0.12 -0.04 2.15 2.18 2oatA1 GLN 266 HB3 0.07 0.07 -0.08 -0.04 2.02 2.05 2oatA1 GLN 266 HG2 0.12 0.40 0.11 -0.04 2.40 2.99 2oatA1 GLN 266 HG3 0.09 -0.11 0.00 -0.04 2.39 2.32 2oatA1 GLN 266 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 2oatA1 GLN 266 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64 2oatA1 THR 267 H 0.07 -0.06 -0.03 -0.55 8.28 7.70 2oatA1 THR 267 HA 0.07 0.23 0.50 -0.75 4.39 4.44 2oatA1 THR 267 HB 0.10 -0.03 0.04 -0.04 4.32 4.39 2oatA1 THR 267 HG23 0.08 -0.04 0.05 -0.04 1.22 1.27 2oatA1 GLY 268 H 0.07 0.45 -0.13 -0.55 8.43 8.27 2oatA1 GLY 268 HA2 0.13 -0.08 0.59 -0.51 4.01 4.15 2oatA1 GLY 268 HA3 0.10 0.07 0.43 -0.51 4.01 4.11 2oatA1 LEU 269 H 0.32 0.33 0.30 -0.55 8.37 8.77 2oatA1 LEU 269 HA 0.41 0.02 0.44 -0.75 4.35 4.47 2oatA1 LEU 269 HB2 0.13 0.13 -0.10 -0.04 1.64 1.76 2oatA1 LEU 269 HB3 0.20 0.03 0.11 -0.04 1.64 1.93 2oatA1 LEU 269 HG 0.17 -0.10 -0.12 -0.04 1.64 1.55 2oatA1 LEU 269 HD13 0.15 0.01 -0.12 -0.04 0.93 0.92 2oatA1 LEU 269 HD23 0.50 0.02 0.05 -0.04 0.89 1.42 2oatA1 ALA 270 H 0.05 0.29 -0.00 -0.55 8.40 8.19 2oatA1 ALA 270 HA -0.14 0.11 0.18 -0.75 4.34 3.73 2oatA1 ALA 270 HB3 -0.27 0.06 -0.32 -0.04 1.41 0.84 2oatA1 ARG 271 H 0.03 0.48 -0.59 -0.55 8.46 7.83 2oatA1 ARG 271 HA -0.01 0.07 0.40 -0.75 4.34 4.04 2oatA1 ARG 271 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 2oatA1 ARG 271 HB3 0.04 0.18 0.01 -0.04 1.80 1.99 2oatA1 ARG 271 HG2 0.03 0.09 -0.05 -0.04 1.67 1.71 2oatA1 ARG 271 HG3 0.03 -0.05 -0.43 -0.04 1.67 1.19 2oatA1 ARG 271 HD2 0.00 -0.01 -0.18 -0.04 3.22 2.99 2oatA1 ARG 271 HD3 -0.01 -0.06 -0.20 -0.04 3.22 2.91 2oatA1 THR 272 H 0.08 0.13 -0.28 -0.55 8.28 7.66 2oatA1 THR 272 HA 0.07 0.39 0.73 -0.75 4.39 4.82 2oatA1 THR 272 HB 0.11 -0.01 -0.01 -0.04 4.32 4.38 2oatA1 THR 272 HG23 0.09 0.05 -0.03 -0.04 1.22 1.29 2oatA1 GLY 273 H 0.03 0.38 -0.43 -0.55 8.43 7.87 2oatA1 GLY 273 HA2 0.01 0.24 0.31 -0.51 4.01 4.06 2oatA1 GLY 273 HA3 0.17 0.17 0.79 -0.51 4.01 4.63 2oatA1 ARG 274 H 0.02 0.10 -0.18 -0.55 8.46 7.85 2oatA1 ARG 274 HA -0.16 0.21 0.58 -0.75 4.34 4.22 2oatA1 ARG 274 HB2 -0.13 0.06 -0.24 -0.04 1.90 1.56 2oatA1 ARG 274 HB3 -0.11 -0.09 0.08 -0.04 1.80 1.64 2oatA1 ARG 274 HG2 -0.67 0.06 -0.67 -0.04 1.67 0.34 2oatA1 ARG 274 HG3 -1.10 -0.04 -0.21 -0.04 1.67 0.28 2oatA1 ARG 274 HD2 -0.24 -0.05 -0.04 -0.04 3.22 2.85 2oatA1 ARG 274 HD3 -0.22 0.07 0.07 -0.04 3.22 3.10 2oatA1 TRP 275 H 0.11 0.25 0.11 -0.55 7.97 7.90 2oatA1 TRP 275 HA 0.04 0.01 0.46 -0.75 4.62 4.38 2oatA1 TRP 275 HB2 -0.04 0.04 0.17 -0.04 3.23 3.35 2oatA1 TRP 275 HB3 0.07 0.05 -0.01 -0.04 3.23 3.30 2oatA1 TRP 275 HD1 -0.11 0.04 0.05 -0.04 7.22 7.15 2oatA1 TRP 275 HE1 -0.11 0.05 0.01 -0.04 10.20 10.10 2oatA1 TRP 275 HE3 0.15 -0.14 0.11 -0.04 7.59 7.67 2oatA1 TRP 275 HZ2 -0.07 0.02 -0.02 -0.04 7.44 7.33 2oatA1 TRP 275 HZ3 0.11 -0.00 0.02 -0.04 7.13 7.22 2oatA1 TRP 275 HH2 0.02 0.16 0.05 -0.04 7.19 7.37 2oatA1 LEU 276 H 0.21 0.20 -0.07 -0.55 8.37 8.16 2oatA1 LEU 276 HA 0.19 0.16 0.85 -0.75 4.35 4.79 2oatA1 LEU 276 HB2 0.14 0.03 0.02 -0.04 1.64 1.79 2oatA1 LEU 276 HB3 0.10 -0.09 0.02 -0.04 1.64 1.63 2oatA1 LEU 276 HG 0.41 -0.02 -0.30 -0.04 1.64 1.69 2oatA1 LEU 276 HD13 0.15 0.05 -0.04 -0.04 0.93 1.05 2oatA1 LEU 276 HD23 0.08 0.03 0.08 -0.04 0.89 1.04 2oatA1 ALA 277 H 0.13 0.20 -0.04 -0.55 8.40 8.15 2oatA1 ALA 277 HA 0.27 0.13 0.24 -0.75 4.34 4.23 2oatA1 ALA 277 HB3 0.16 0.04 -0.04 -0.04 1.41 1.53 2oatA1 VAL 278 H 0.10 0.04 -0.33 -0.55 8.24 7.50 2oatA1 VAL 278 HA 0.12 0.04 0.39 -0.75 4.13 3.93 2oatA1 VAL 278 HB 0.04 -0.14 0.04 -0.04 2.12 2.02 2oatA1 VAL 278 HG13 -0.00 0.10 -0.07 -0.04 0.97 0.95 2oatA1 VAL 278 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 2oatA1 ASP 279 H 0.07 0.36 -0.51 -0.55 8.40 7.77 2oatA1 ASP 279 HA 0.01 0.08 0.30 -0.75 4.63 4.27 2oatA1 ASP 279 HB2 -0.10 0.11 0.06 -0.04 2.71 2.74 2oatA1 ASP 279 HB3 -0.06 0.04 0.03 -0.04 2.70 2.67 2oatA1 TYR 280 H 0.11 0.35 -0.29 -0.55 8.29 7.92 2oatA1 TYR 280 HA 0.03 0.07 0.41 -0.75 4.56 4.32 2oatA1 TYR 280 HB2 0.05 0.13 0.06 -0.04 3.06 3.27 2oatA1 TYR 280 HB3 0.04 -0.02 -0.02 -0.04 2.98 2.95 2oatA1 TYR 280 HD2 0.04 0.05 0.06 -0.04 7.15 7.26 2oatA1 TYR 280 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 2oatA1 GLU 281 H 0.12 0.33 -0.42 -0.55 8.60 8.09 2oatA1 GLU 281 HA 0.08 0.27 0.95 -0.75 4.29 4.84 2oatA1 GLU 281 HB2 0.10 -0.02 -0.00 -0.04 2.09 2.12 2oatA1 GLU 281 HB3 0.07 -0.03 0.15 -0.04 1.99 2.14 2oatA1 GLU 281 HG2 0.09 0.14 0.01 -0.04 2.34 2.53 2oatA1 GLU 281 HG3 0.13 0.03 -0.33 -0.04 2.34 2.12 2oatA1 ASN 282 H 0.03 0.44 -0.20 -0.55 8.53 8.26 2oatA1 ASN 282 HA 0.00 0.03 0.27 -0.75 4.76 4.30 2oatA1 ASN 282 HB2 0.02 0.15 -0.56 -0.04 2.88 2.45 2oatA1 ASN 282 HB3 0.00 -0.02 0.18 -0.04 2.79 2.91 2oatA1 ASN 282 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2oatA1 ASN 282 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 2oatA1 VAL 283 H 0.03 0.28 -0.28 -0.55 8.24 7.72 2oatA1 VAL 283 HA 0.01 0.16 0.58 -0.75 4.13 4.12 2oatA1 VAL 283 HB 0.05 -0.05 -0.02 -0.04 2.12 2.07 2oatA1 VAL 283 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.61 2oatA1 VAL 283 HG23 0.09 0.04 -0.34 -0.04 0.95 0.70 2oatA1 ARG 284 H -0.04 0.21 0.09 -0.55 8.46 8.17 2oatA1 ARG 284 HA -0.07 0.15 0.83 -0.75 4.34 4.50 2oatA1 ARG 284 HB2 -0.09 0.01 0.02 -0.04 1.90 1.80 2oatA1 ARG 284 HB3 -0.08 -0.03 0.18 -0.04 1.80 1.83 2oatA1 ARG 284 HG2 -0.10 0.17 -0.12 -0.04 1.67 1.58 2oatA1 ARG 284 HG3 -0.19 0.01 0.01 -0.04 1.67 1.46 2oatA1 ARG 284 HD2 -0.19 -0.03 0.01 -0.04 3.22 2.97 2oatA1 ARG 284 HD3 -0.16 -0.06 0.00 -0.04 3.22 2.96 2oatA1 PRO 285 HA -0.67 0.04 0.44 -0.51 4.44 3.74 2oatA1 PRO 285 HB2 -0.34 0.04 -0.17 -0.04 2.28 1.76 2oatA1 PRO 285 HB3 -0.91 0.01 0.02 -0.04 2.02 1.10 2oatA1 PRO 285 HG2 -0.29 -0.06 0.01 -0.04 2.03 1.65 2oatA1 PRO 285 HG3 -0.71 -0.02 -0.07 -0.04 2.03 1.19 2oatA1 PRO 285 HD2 -0.04 0.10 0.11 -0.04 3.68 3.81 2oatA1 PRO 285 HD3 -0.16 0.40 -0.02 -0.04 3.65 3.82 2oatA1 ASP 286 H -0.14 0.20 0.34 -0.55 8.40 8.26 2oatA1 ASP 286 HA -0.06 0.11 0.60 -0.75 4.63 4.53 2oatA1 ASP 286 HB2 -0.17 -0.04 0.11 -0.04 2.71 2.57 2oatA1 ASP 286 HB3 -0.24 -0.01 0.04 -0.04 2.70 2.45 2oatA1 ILE 287 H -0.22 0.42 0.15 -0.55 8.25 8.05 2oatA1 ILE 287 HA -0.34 0.41 0.97 -0.75 4.18 4.46 2oatA1 ILE 287 HB -0.21 -0.12 0.04 -0.04 1.89 1.56 2oatA1 ILE 287 HG12 -0.22 0.09 -0.13 -0.04 1.49 1.19 2oatA1 ILE 287 HG13 -0.24 -0.08 -0.40 -0.04 1.21 0.45 2oatA1 ILE 287 HG23 -0.21 -0.01 -0.21 -0.04 0.93 0.45 2oatA1 ILE 287 HD13 -0.19 -0.00 -0.14 -0.04 0.88 0.51 2oatA1 VAL 288 H -0.49 0.66 0.29 -0.55 8.24 8.15 2oatA1 VAL 288 HA -0.25 0.22 1.21 -0.75 4.13 4.56 2oatA1 VAL 288 HB -0.47 0.00 0.09 -0.04 2.12 1.71 2oatA1 VAL 288 HG13 -0.23 -0.04 -0.13 -0.04 0.97 0.54 2oatA1 VAL 288 HG23 -0.18 0.02 -0.11 -0.04 0.95 0.64 2oatA1 LEU 289 H -0.16 0.51 0.37 -0.55 8.37 8.55 2oatA1 LEU 289 HA -0.13 0.37 1.12 -0.75 4.35 4.96 2oatA1 LEU 289 HB2 -0.07 -0.27 0.11 -0.04 1.64 1.37 2oatA1 LEU 289 HB3 -0.06 0.02 -0.03 -0.04 1.64 1.53 2oatA1 LEU 289 HG -0.16 0.11 -0.17 -0.04 1.64 1.38 2oatA1 LEU 289 HD13 -0.15 -0.03 -0.16 -0.04 0.93 0.54 2oatA1 LEU 289 HD23 -0.14 0.03 -0.27 -0.04 0.89 0.46 2oatA1 LEU 290 H -0.08 0.69 0.38 -0.55 8.37 8.81 2oatA1 LEU 290 HA -0.04 0.14 0.69 -0.75 4.35 4.39 2oatA1 LEU 290 HB2 -0.10 -0.02 0.04 -0.04 1.64 1.51 2oatA1 LEU 290 HB3 -0.05 0.08 0.01 -0.04 1.64 1.63 2oatA1 LEU 290 HG -0.34 -0.02 -0.37 -0.04 1.64 0.87 2oatA1 LEU 290 HD13 -0.72 0.02 -0.10 -0.04 0.93 0.09 2oatA1 LEU 290 HD23 -0.16 0.04 -0.13 -0.04 0.89 0.60 2oatA1 GLY 291 H 0.04 0.36 0.16 -0.55 8.43 8.44 2oatA1 GLY 291 HA2 0.06 0.30 0.54 -0.51 4.01 4.40 2oatA1 GLY 291 HA3 0.06 -0.10 0.49 -0.51 4.01 3.95 2oatA1 LYS 292 H 0.07 0.07 0.19 -0.55 8.42 8.20 2oatA1 LYS 292 HA 0.07 0.01 0.46 -0.75 4.32 4.11 2oatA1 LYS 292 HB2 0.07 0.27 -0.07 -0.04 1.87 2.10 2oatA1 LYS 292 HB3 0.08 0.06 -0.06 -0.04 1.79 1.82 2oatA1 LYS 292 HG2 0.10 0.05 0.07 -0.04 1.46 1.63 2oatA1 LYS 292 HG3 0.08 -0.19 0.11 -0.04 1.46 1.41 2oatA1 LYS 292 HD2 0.09 -0.04 -0.21 -0.04 1.69 1.48 2oatA1 LYS 292 HD3 0.13 0.50 0.10 -0.04 1.68 2.37 2oatA1 LYS 292 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 2oatA1 LYS 292 HE3 0.07 -0.17 -0.03 -0.04 2.99 2.82 2oatA1 ALA 293 H 0.07 0.30 0.22 -0.55 8.40 8.44 2oatA1 ALA 293 HA 0.05 0.19 0.60 -0.75 4.34 4.43 2oatA1 ALA 293 HB3 0.06 0.11 0.22 -0.04 1.41 1.76 2oatA1 LEU 294 H 0.09 0.56 -0.59 -0.55 8.37 7.89 2oatA1 LEU 294 HA 0.15 0.04 0.35 -0.75 4.35 4.14 2oatA1 LEU 294 HB2 0.10 -0.02 -0.02 -0.04 1.64 1.65 2oatA1 LEU 294 HB3 0.09 0.05 -0.21 -0.04 1.64 1.53 2oatA1 LEU 294 HG 0.12 0.00 -0.23 -0.04 1.64 1.49 2oatA1 LEU 294 HD13 0.24 0.00 -0.03 -0.04 0.93 1.10 2oatA1 LEU 294 HD23 0.12 -0.00 -0.43 -0.04 0.89 0.54 2oatA1 SER 295 H 0.08 0.32 -0.31 -0.55 8.46 8.01 2oatA1 SER 295 HA 0.07 0.25 0.81 -0.75 4.49 4.86 2oatA1 SER 295 HB2 0.11 -0.06 0.08 -0.04 3.95 4.04 2oatA1 SER 295 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 2oatA1 GLY 296 H 0.06 0.34 -0.02 -0.55 8.43 8.28 2oatA1 GLY 296 HA2 0.03 0.07 0.46 -0.51 4.01 4.06 2oatA1 GLY 296 HA3 0.05 0.01 0.37 -0.51 4.01 3.92 2oatA1 GLY 297 H 0.06 0.04 -0.37 -0.55 8.43 7.62 2oatA1 GLY 297 HA2 0.06 -0.04 0.18 -0.51 4.01 3.69 2oatA1 GLY 297 HA3 0.05 0.10 0.50 -0.51 4.01 4.15 2oatA1 LEU 298 H 0.09 0.43 -0.25 -0.55 8.37 8.08 2oatA1 LEU 298 HA 0.08 0.15 0.61 -0.75 4.35 4.44 2oatA1 LEU 298 HB2 0.09 0.25 0.06 -0.04 1.64 2.00 2oatA1 LEU 298 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.65 2oatA1 LEU 298 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 2oatA1 LEU 298 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.81 2oatA1 LEU 298 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 2oatA1 TYR 299 H 0.13 0.11 -0.20 -0.55 8.29 7.78 2oatA1 TYR 299 HA 0.00 0.13 0.41 -0.75 4.56 4.34 2oatA1 TYR 299 HB2 0.01 0.12 -0.49 -0.04 3.06 2.66 2oatA1 TYR 299 HB3 0.00 -0.06 -0.17 -0.04 2.98 2.72 2oatA1 TYR 299 HD2 0.00 0.11 -0.23 -0.04 7.15 6.99 2oatA1 TYR 299 HE2 0.03 0.02 0.01 -0.04 6.85 6.86 2oatA1 PRO 300 HA 0.06 0.02 0.56 -0.51 4.44 4.57 2oatA1 PRO 300 HB2 -0.02 -0.08 0.04 -0.04 2.28 2.18 2oatA1 PRO 300 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.92 2oatA1 PRO 300 HG2 -0.21 0.03 0.04 -0.04 2.03 1.84 2oatA1 PRO 300 HG3 -0.12 0.07 -0.00 -0.04 2.03 1.93 2oatA1 PRO 300 HD2 -0.73 0.09 0.15 -0.04 3.68 3.14 2oatA1 PRO 300 HD3 -0.50 0.18 0.14 -0.04 3.65 3.42 2oatA1 VAL 301 H 0.11 0.21 0.25 -0.55 8.24 8.26 2oatA1 VAL 301 HA 0.11 0.17 0.91 -0.75 4.13 4.57 2oatA1 VAL 301 HB 0.06 -0.06 -0.08 -0.04 2.12 2.01 2oatA1 VAL 301 HG13 -0.05 -0.00 -0.14 -0.04 0.97 0.74 2oatA1 VAL 301 HG23 0.05 0.04 -0.27 -0.04 0.95 0.73 2oatA1 SER 302 H 0.08 0.58 0.03 -0.55 8.46 8.61 2oatA1 SER 302 HA 0.06 0.16 0.62 -0.75 4.49 4.58 2oatA1 SER 302 HB2 0.05 0.12 0.06 -0.04 3.95 4.14 2oatA1 SER 302 HB3 0.06 -0.12 -0.47 -0.04 3.93 3.37 2oatA1 ALA 303 H 0.02 0.66 0.32 -0.55 8.40 8.85 2oatA1 ALA 303 HA 0.05 0.23 1.07 -0.75 4.34 4.94 2oatA1 ALA 303 HB3 0.03 0.01 -0.16 -0.04 1.41 1.25 2oatA1 VAL 304 H -0.02 0.47 0.23 -0.55 8.24 8.37 2oatA1 VAL 304 HA -0.13 0.21 0.99 -0.75 4.13 4.45 2oatA1 VAL 304 HB -0.04 -0.01 0.21 -0.04 2.12 2.24 2oatA1 VAL 304 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.60 2oatA1 VAL 304 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.77 2oatA1 LEU 305 H -0.27 0.70 0.28 -0.55 8.37 8.54 2oatA1 LEU 305 HA -0.19 0.32 1.04 -0.75 4.35 4.77 2oatA1 LEU 305 HB2 -0.56 -0.07 0.15 -0.04 1.64 1.12 2oatA1 LEU 305 HB3 -0.52 0.06 -0.08 -0.04 1.64 1.06 2oatA1 LEU 305 HG -0.23 -0.15 -0.26 -0.04 1.64 0.96 2oatA1 LEU 305 HD13 -0.44 -0.00 -0.14 -0.04 0.93 0.31 2oatA1 LEU 305 HD23 -0.07 0.04 -0.23 -0.04 0.89 0.59 2oatA1 CYS 306 H -0.13 0.60 0.32 -0.55 8.50 8.75 2oatA1 CYS 306 HA -0.27 0.21 0.54 -0.75 4.58 4.30 2oatA1 CYS 306 HB2 -0.14 0.03 0.23 -0.04 2.97 3.05 2oatA1 CYS 306 HB3 -0.24 0.11 0.13 -0.04 2.97 2.93 2oatA1 ASP 307 H 0.02 0.30 0.24 -0.55 8.40 8.41 2oatA1 ASP 307 HA 0.01 -0.07 0.72 -0.75 4.63 4.54 2oatA1 ASP 307 HB2 -0.05 0.08 0.15 -0.04 2.71 2.86 2oatA1 ASP 307 HB3 -0.07 -0.04 0.16 -0.04 2.70 2.71 2oatA1 ASP 308 H 0.77 0.18 0.20 -0.55 8.40 9.00 2oatA1 ASP 308 HA 0.12 0.06 0.29 -0.75 4.63 4.34 2oatA1 ASP 308 HB2 0.12 -0.00 0.11 -0.04 2.71 2.90 2oatA1 ASP 308 HB3 0.05 0.10 -0.06 -0.04 2.70 2.74 2oatA1 ASP 309 H 0.14 0.07 -0.18 -0.55 8.40 7.89 2oatA1 ASP 309 HA 0.12 0.13 0.33 -0.75 4.63 4.45 2oatA1 ASP 309 HB2 0.21 0.11 0.03 -0.04 2.71 3.02 2oatA1 ASP 309 HB3 0.13 -0.00 0.06 -0.04 2.70 2.84 2oatA1 ILE 310 H 0.05 0.19 -0.36 -0.55 8.25 7.58 2oatA1 ILE 310 HA 0.14 0.21 0.75 -0.75 4.18 4.53 2oatA1 ILE 310 HB -0.10 0.01 0.08 -0.04 1.89 1.84 2oatA1 ILE 310 HG12 -0.83 0.08 -0.07 -0.04 1.49 0.63 2oatA1 ILE 310 HG13 -0.22 -0.09 -0.19 -0.04 1.21 0.67 2oatA1 ILE 310 HG23 -0.16 0.01 -0.23 -0.04 0.93 0.51 2oatA1 ILE 310 HD13 -0.32 -0.02 -0.03 -0.04 0.88 0.47 2oatA1 MET 311 H 0.03 0.48 -0.02 -0.55 8.47 8.41 2oatA1 MET 311 HA 0.01 0.00 0.15 -0.75 4.52 3.93 2oatA1 MET 311 HB2 0.02 0.03 -0.16 -0.04 2.15 2.00 2oatA1 MET 311 HB3 0.05 -0.04 -0.11 -0.04 2.03 1.89 2oatA1 MET 311 HG2 0.03 -0.04 -0.20 -0.04 2.63 2.39 2oatA1 MET 311 HG3 0.03 0.06 -0.19 -0.04 2.56 2.42 2oatA1 MET 311 HE3 -0.03 0.04 -0.32 -0.04 2.10 1.75 2oatA1 LEU 312 H 0.07 0.58 -0.22 -0.55 8.37 8.26 2oatA1 LEU 312 HA 0.06 0.15 0.37 -0.75 4.35 4.18 2oatA1 LEU 312 HB2 0.06 0.11 0.02 -0.04 1.64 1.79 2oatA1 LEU 312 HB3 0.05 -0.02 0.09 -0.04 1.64 1.72 2oatA1 LEU 312 HG 0.05 -0.10 0.01 -0.04 1.64 1.57 2oatA1 LEU 312 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2oatA1 LEU 312 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 2oatA1 THR 313 H 0.10 0.52 -0.62 -0.55 8.28 7.73 2oatA1 THR 313 HA 0.09 0.06 0.35 -0.75 4.39 4.13 2oatA1 THR 313 HB 0.12 -0.05 -0.11 -0.04 4.32 4.24 2oatA1 THR 313 HG23 0.23 -0.01 -0.03 -0.04 1.22 1.38 2oatA1 ILE 314 H 0.07 0.33 -0.25 -0.55 8.25 7.85 2oatA1 ILE 314 HA 0.07 0.07 0.75 -0.75 4.18 4.32 2oatA1 ILE 314 HB 0.05 0.07 0.09 -0.04 1.89 2.06 2oatA1 ILE 314 HG12 0.06 0.05 -0.11 -0.04 1.49 1.44 2oatA1 ILE 314 HG13 0.05 -0.01 -0.17 -0.04 1.21 1.03 2oatA1 ILE 314 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.72 2oatA1 ILE 314 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.61 2oatA1 LYS 315 H 0.06 0.12 0.07 -0.55 8.42 8.12 2oatA1 LYS 315 HA 0.04 0.21 0.66 -0.75 4.32 4.48 2oatA1 LYS 315 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.83 2oatA1 LYS 315 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 2oatA1 LYS 315 HG2 0.05 0.07 -0.03 -0.04 1.46 1.51 2oatA1 LYS 315 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 2oatA1 LYS 315 HD2 0.04 -0.07 -0.04 -0.04 1.69 1.57 2oatA1 LYS 315 HD3 0.05 0.09 -0.39 -0.04 1.68 1.38 2oatA1 LYS 315 HE2 0.04 0.04 -0.04 -0.04 2.99 3.00 2oatA1 LYS 315 HE3 0.05 0.10 -0.05 -0.04 2.99 3.04 2oatA1 PRO 316 HA 0.02 -0.00 0.42 -0.51 4.44 4.37 2oatA1 PRO 316 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 2oatA1 PRO 316 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2oatA1 PRO 316 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 2oatA1 PRO 316 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 2oatA1 PRO 316 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 2oatA1 PRO 316 HD3 0.03 0.19 0.20 -0.04 3.65 4.04 2oatA1 GLY 317 H 0.01 0.13 0.21 -0.55 8.43 8.23 2oatA1 GLY 317 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2oatA1 GLY 317 HA3 0.01 0.16 0.53 -0.51 4.01 4.21 2oatA1 GLU 318 H 0.05 0.60 -0.17 -0.55 8.60 8.53 2oatA1 GLU 318 HA 0.06 0.15 0.72 -0.75 4.29 4.46 2oatA1 GLU 318 HB2 0.07 0.09 0.06 -0.04 2.09 2.28 2oatA1 GLU 318 HB3 0.08 -0.04 0.13 -0.04 1.99 2.12 2oatA1 GLU 318 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.27 2oatA1 GLU 318 HG3 0.04 0.08 -0.26 -0.04 2.34 2.16 2oatA1 HIS 319 H 0.06 0.20 -0.15 -0.55 8.41 7.98 2oatA1 HIS 319 HA 0.02 0.08 0.48 -0.75 4.63 4.46 2oatA1 HIS 319 HB2 0.04 0.16 -0.24 -0.04 3.26 3.18 2oatA1 HIS 319 HB3 0.03 -0.03 -0.15 -0.04 3.20 3.01 2oatA1 HIS 319 HD2 0.03 -0.01 -0.18 -0.04 6.97 6.77 2oatA1 HIS 319 HE1 0.05 -0.07 0.00 -0.04 7.75 7.68 2oatA1 GLY 320 H -0.80 0.29 0.17 -0.55 8.43 7.54 2oatA1 GLY 320 HA2 -0.20 0.13 0.34 -0.51 4.01 3.78 2oatA1 GLY 320 HA3 -0.15 0.06 0.40 -0.51 4.01 3.80 2oatA1 SER 321 H -0.10 0.35 0.15 -0.55 8.46 8.31 2oatA1 SER 321 HA -0.05 0.08 0.53 -0.75 4.49 4.30 2oatA1 SER 321 HB2 -0.04 0.20 -0.02 -0.04 3.95 4.06 2oatA1 SER 321 HB3 -0.01 0.09 -0.08 -0.04 3.93 3.89 2oatA1 THR 322 H 0.01 0.17 0.15 -0.55 8.28 8.07 2oatA1 THR 322 HA -0.09 0.10 0.42 -0.75 4.39 4.07 2oatA1 THR 322 HB 0.10 -0.08 0.18 -0.04 4.32 4.48 2oatA1 THR 322 HG23 -0.31 0.02 -0.09 -0.04 1.22 0.81 2oatA1 TYR 323 H 0.22 0.03 -0.03 -0.55 8.29 7.96 2oatA1 TYR 323 HA 0.04 0.16 0.57 -0.75 4.56 4.57 2oatA1 TYR 323 HB2 0.05 -0.06 0.06 -0.04 3.06 3.07 2oatA1 TYR 323 HB3 0.12 0.03 0.07 -0.04 2.98 3.16 2oatA1 TYR 323 HD2 0.09 -0.05 0.04 -0.04 7.15 7.19 2oatA1 TYR 323 HE2 0.05 0.03 -0.01 -0.04 6.85 6.88 2oatA1 GLY 324 H 0.07 0.02 -0.48 -0.55 8.43 7.49 2oatA1 GLY 324 HA2 0.09 -0.01 0.13 -0.51 4.01 3.71 2oatA1 GLY 324 HA3 0.05 0.15 0.14 -0.51 4.01 3.85 2oatA1 GLY 325 H 0.04 0.13 0.10 -0.55 8.43 8.15 2oatA1 GLY 325 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 2oatA1 GLY 325 HA3 0.03 0.13 0.50 -0.51 4.01 4.16 2oatA1 ASN 326 H 0.03 0.36 -0.13 -0.55 8.53 8.24 2oatA1 ASN 326 HA -0.01 0.05 0.41 -0.75 4.76 4.45 2oatA1 ASN 326 HB2 0.04 0.14 0.28 -0.04 2.88 3.30 2oatA1 ASN 326 HB3 0.08 0.14 0.17 -0.04 2.79 3.15 2oatA1 ASN 326 HD21 0.02 -0.03 0.08 -0.04 7.03 7.06 2oatA1 ASN 326 HD22 0.20 0.55 0.21 -0.04 7.74 8.66 2oatA1 PRO 327 HA -0.04 0.01 0.39 -0.51 4.44 4.28 2oatA1 PRO 327 HB2 -0.01 0.18 0.01 -0.04 2.28 2.42 2oatA1 PRO 327 HB3 0.01 -0.17 0.10 -0.04 2.02 1.92 2oatA1 PRO 327 HG2 0.00 0.11 -0.35 -0.04 2.03 1.76 2oatA1 PRO 327 HG3 0.02 0.02 -0.08 -0.04 2.03 1.95 2oatA1 PRO 327 HD2 0.00 0.14 0.04 -0.04 3.68 3.81 2oatA1 PRO 327 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 2oatA1 LEU 328 H -0.08 0.27 -0.15 -0.55 8.37 7.86 2oatA1 LEU 328 HA -0.09 0.12 0.43 -0.75 4.35 4.05 2oatA1 LEU 328 HB2 -0.01 0.06 0.20 -0.04 1.64 1.84 2oatA1 LEU 328 HB3 -0.15 -0.02 0.13 -0.04 1.64 1.55 2oatA1 LEU 328 HG -0.08 -0.02 -0.13 -0.04 1.64 1.37 2oatA1 LEU 328 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2oatA1 LEU 328 HD23 0.16 0.01 0.00 -0.04 0.89 1.02 2oatA1 GLY 329 H -0.50 0.13 -0.12 -0.55 8.43 7.40 2oatA1 GLY 329 HA2 -0.67 0.08 0.38 -0.51 4.01 3.29 2oatA1 GLY 329 HA3 -0.63 0.06 0.21 -0.51 4.01 3.14 2oatA1 CYS 330 H -0.23 0.39 -0.40 -0.55 8.50 7.71 2oatA1 CYS 330 HA -0.55 0.04 0.36 -0.75 4.58 3.67 2oatA1 CYS 330 HB2 -0.10 0.04 -0.01 -0.04 2.97 2.86 2oatA1 CYS 330 HB3 -0.08 -0.02 -0.10 -0.04 2.97 2.73 2oatA1 ARG 331 H -0.11 0.54 -0.11 -0.55 8.46 8.22 2oatA1 ARG 331 HA -0.04 -0.01 0.40 -0.75 4.34 3.94 2oatA1 ARG 331 HB2 -0.06 0.13 0.17 -0.04 1.90 2.10 2oatA1 ARG 331 HB3 -0.03 0.03 -0.06 -0.04 1.80 1.69 2oatA1 ARG 331 HG2 -0.03 0.02 0.09 -0.04 1.67 1.71 2oatA1 ARG 331 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2oatA1 ARG 331 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 2oatA1 ARG 331 HD3 -0.02 -0.06 0.04 -0.04 3.22 3.15 2oatA1 VAL 332 H -0.11 0.43 -0.28 -0.55 8.24 7.73 2oatA1 VAL 332 HA -0.00 0.05 0.44 -0.75 4.13 3.86 2oatA1 VAL 332 HB 0.03 -0.02 0.11 -0.04 2.12 2.19 2oatA1 VAL 332 HG13 -0.03 0.10 0.00 -0.04 0.97 1.00 2oatA1 VAL 332 HG23 0.02 0.00 -0.08 -0.04 0.95 0.84 2oatA1 ALA 333 H -0.10 0.44 -0.24 -0.55 8.40 7.95 2oatA1 ALA 333 HA 0.06 0.30 0.56 -0.75 4.34 4.51 2oatA1 ALA 333 HB3 -0.11 -0.01 0.09 -0.04 1.41 1.34 2oatA1 ILE 334 H 0.02 0.67 -0.04 -0.55 8.25 8.36 2oatA1 ILE 334 HA 0.07 -0.00 0.38 -0.75 4.18 3.88 2oatA1 ILE 334 HB -0.04 0.11 0.17 -0.04 1.89 2.09 2oatA1 ILE 334 HG12 0.10 -0.03 0.03 -0.04 1.49 1.55 2oatA1 ILE 334 HG13 0.18 0.14 0.07 -0.04 1.21 1.57 2oatA1 ILE 334 HG23 -0.38 -0.01 -0.04 -0.04 0.93 0.45 2oatA1 ILE 334 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.73 2oatA1 ALA 335 H 0.00 0.46 -0.26 -0.55 8.40 8.06 2oatA1 ALA 335 HA -0.00 -0.02 0.23 -0.75 4.34 3.79 2oatA1 ALA 335 HB3 0.01 0.02 0.03 -0.04 1.41 1.44 2oatA1 ALA 336 H 0.05 0.66 -0.07 -0.55 8.40 8.50 2oatA1 ALA 336 HA 0.00 -0.07 0.41 -0.75 4.34 3.93 2oatA1 ALA 336 HB3 0.08 0.08 -0.05 -0.04 1.41 1.48 2oatA1 LEU 337 H 0.18 0.65 -0.17 -0.55 8.37 8.48 2oatA1 LEU 337 HA 0.35 -0.00 0.52 -0.75 4.35 4.46 2oatA1 LEU 337 HB2 0.50 0.16 0.15 -0.04 1.64 2.40 2oatA1 LEU 337 HB3 0.38 -0.08 0.02 -0.04 1.64 1.92 2oatA1 LEU 337 HG 0.30 0.20 0.07 -0.04 1.64 2.17 2oatA1 LEU 337 HD13 0.38 -0.03 -0.08 -0.04 0.93 1.16 2oatA1 LEU 337 HD23 0.32 -0.03 -0.01 -0.04 0.89 1.13 2oatA1 GLU 338 H 0.13 0.56 -0.08 -0.55 8.60 8.67 2oatA1 GLU 338 HA 0.20 -0.01 0.45 -0.75 4.29 4.18 2oatA1 GLU 338 HB2 0.03 0.11 0.16 -0.04 2.09 2.34 2oatA1 GLU 338 HB3 0.05 -0.06 0.06 -0.04 1.99 2.00 2oatA1 GLU 338 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 2oatA1 GLU 338 HG3 -0.12 0.33 0.05 -0.04 2.34 2.57 2oatA1 VAL 339 H 0.02 0.54 -0.18 -0.55 8.24 8.07 2oatA1 VAL 339 HA -0.04 -0.00 0.29 -0.75 4.13 3.63 2oatA1 VAL 339 HB -0.14 0.17 0.14 -0.04 2.12 2.24 2oatA1 VAL 339 HG13 -0.29 -0.01 -0.12 -0.04 0.97 0.52 2oatA1 VAL 339 HG23 -0.43 0.02 0.02 -0.04 0.95 0.52 2oatA1 LEU 340 H 0.07 0.38 -0.29 -0.55 8.37 7.98 2oatA1 LEU 340 HA -0.09 -0.02 0.35 -0.75 4.35 3.84 2oatA1 LEU 340 HB2 0.24 0.19 0.17 -0.04 1.64 2.21 2oatA1 LEU 340 HB3 -0.36 -0.12 -0.04 -0.04 1.64 1.07 2oatA1 LEU 340 HG 0.05 0.17 0.10 -0.04 1.64 1.92 2oatA1 LEU 340 HD13 0.24 -0.04 -0.02 -0.04 0.93 1.08 2oatA1 LEU 340 HD23 -0.07 -0.03 -0.10 -0.04 0.89 0.65 2oatA1 GLU 341 H 0.21 0.49 -0.16 -0.55 8.60 8.60 2oatA1 GLU 341 HA 0.09 -0.03 0.44 -0.75 4.29 4.04 2oatA1 GLU 341 HB2 0.56 0.00 0.11 -0.04 2.09 2.72 2oatA1 GLU 341 HB3 0.24 0.08 0.22 -0.04 1.99 2.49 2oatA1 GLU 341 HG2 0.16 0.01 -0.05 -0.04 2.34 2.41 2oatA1 GLU 341 HG3 0.17 -0.03 -0.05 -0.04 2.34 2.39 2oatA1 GLU 342 H 0.08 0.77 0.12 -0.55 8.60 9.03 2oatA1 GLU 342 HA 0.05 0.02 0.36 -0.75 4.29 3.96 2oatA1 GLU 342 HB2 0.05 0.13 0.09 -0.04 2.09 2.32 2oatA1 GLU 342 HB3 0.04 -0.03 -0.03 -0.04 1.99 1.93 2oatA1 GLU 342 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 2oatA1 GLU 342 HG3 0.07 -0.04 0.06 -0.04 2.34 2.39 2oatA1 GLU 343 H -0.00 0.56 -0.23 -0.55 8.60 8.39 2oatA1 GLU 343 HA 0.01 0.15 0.77 -0.75 4.29 4.47 2oatA1 GLU 343 HB2 -0.01 0.08 0.06 -0.04 2.09 2.19 2oatA1 GLU 343 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 2oatA1 GLU 343 HG2 0.05 0.00 -0.08 -0.04 2.34 2.28 2oatA1 GLU 343 HG3 0.03 0.01 0.02 -0.04 2.34 2.37 2oatA1 ASN 344 H -0.04 0.41 -0.43 -0.55 8.53 7.92 2oatA1 ASN 344 HA -0.11 0.02 0.38 -0.75 4.76 4.30 2oatA1 ASN 344 HB2 -0.03 0.12 0.01 -0.04 2.88 2.94 2oatA1 ASN 344 HB3 -0.06 -0.16 0.21 -0.04 2.79 2.74 2oatA1 ASN 344 HD21 0.00 0.01 -0.02 -0.04 7.03 6.97 2oatA1 ASN 344 HD22 -0.01 0.00 -0.16 -0.04 7.74 7.54 2oatA1 LEU 345 H -0.15 0.43 -0.07 -0.55 8.37 8.04 2oatA1 LEU 345 HA -0.08 0.17 0.43 -0.75 4.35 4.12 2oatA1 LEU 345 HB2 -0.15 -0.03 0.02 -0.04 1.64 1.44 2oatA1 LEU 345 HB3 -0.09 0.00 -0.02 -0.04 1.64 1.49 2oatA1 LEU 345 HG -0.06 -0.01 -0.19 -0.04 1.64 1.34 2oatA1 LEU 345 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.64 2oatA1 LEU 345 HD23 -0.03 0.03 -0.19 -0.04 0.89 0.66 2oatA1 ALA 346 H -0.29 0.12 -0.20 -0.55 8.40 7.49 2oatA1 ALA 346 HA -0.15 0.20 0.38 -0.75 4.34 4.01 2oatA1 ALA 346 HB3 -0.33 0.01 -0.23 -0.04 1.41 0.82 2oatA1 GLU 347 H -0.12 0.12 -0.20 -0.55 8.60 7.85 2oatA1 GLU 347 HA -0.05 0.07 0.41 -0.75 4.29 3.97 2oatA1 GLU 347 HB2 -0.07 -0.00 0.16 -0.04 2.09 2.14 2oatA1 GLU 347 HB3 -0.04 0.08 0.06 -0.04 1.99 2.05 2oatA1 GLU 347 HG2 -0.03 -0.02 0.10 -0.04 2.34 2.36 2oatA1 GLU 347 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.31 2oatA1 ASN 348 H -0.06 0.43 -0.13 -0.55 8.53 8.22 2oatA1 ASN 348 HA -0.02 -0.05 0.37 -0.75 4.76 4.30 2oatA1 ASN 348 HB2 -0.04 0.10 0.17 -0.04 2.88 3.07 2oatA1 ASN 348 HB3 -0.05 0.17 0.17 -0.04 2.79 3.04 2oatA1 ASN 348 HD21 -0.02 0.33 -0.04 -0.04 7.03 7.26 2oatA1 ASN 348 HD22 -0.03 0.50 0.07 -0.04 7.74 8.24 2oatA1 ALA 349 H -0.05 0.65 -0.08 -0.55 8.40 8.37 2oatA1 ALA 349 HA -0.03 0.02 0.37 -0.75 4.34 3.95 2oatA1 ALA 349 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.45 2oatA1 ASP 350 H -0.01 0.49 -0.25 -0.55 8.40 8.08 2oatA1 ASP 350 HA 0.05 -0.01 0.60 -0.75 4.63 4.51 2oatA1 ASP 350 HB2 0.04 0.09 0.24 -0.04 2.71 3.04 2oatA1 ASP 350 HB3 0.01 0.05 0.26 -0.04 2.70 2.98 2oatA1 LYS 351 H -0.00 0.70 0.12 -0.55 8.42 8.68 2oatA1 LYS 351 HA 0.01 0.01 0.39 -0.75 4.32 3.97 2oatA1 LYS 351 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 2oatA1 LYS 351 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.72 2oatA1 LYS 351 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2oatA1 LYS 351 HG3 -0.00 0.09 0.10 -0.04 1.46 1.61 2oatA1 LYS 351 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 2oatA1 LYS 351 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2oatA1 LYS 351 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2oatA1 LYS 351 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.92 2oatA1 LEU 352 H -0.01 0.81 -0.02 -0.55 8.37 8.60 2oatA1 LEU 352 HA -0.01 -0.05 0.47 -0.75 4.35 4.01 2oatA1 LEU 352 HB2 -0.02 0.18 0.02 -0.04 1.64 1.77 2oatA1 LEU 352 HB3 -0.02 -0.07 -0.06 -0.04 1.64 1.45 2oatA1 LEU 352 HG -0.01 0.09 0.05 -0.04 1.64 1.73 2oatA1 LEU 352 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.62 2oatA1 LEU 352 HD23 -0.01 -0.05 -0.07 -0.04 0.89 0.72 2oatA1 GLY 353 H 0.00 0.44 -0.46 -0.55 8.43 7.87 2oatA1 GLY 353 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2oatA1 GLY 353 HA3 0.01 0.23 0.21 -0.51 4.01 3.94 2oatA1 ILE 354 H 0.01 0.45 -0.25 -0.55 8.25 7.90 2oatA1 ILE 354 HA 0.01 0.02 0.38 -0.75 4.18 3.83 2oatA1 ILE 354 HB 0.01 0.15 0.16 -0.04 1.89 2.17 2oatA1 ILE 354 HG12 0.02 0.34 0.13 -0.04 1.49 1.94 2oatA1 ILE 354 HG13 0.02 -0.07 0.04 -0.04 1.21 1.15 2oatA1 ILE 354 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 2oatA1 ILE 354 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 2oatA1 ILE 355 H 0.00 0.31 -0.23 -0.55 8.25 7.78 2oatA1 ILE 355 HA -0.00 0.00 0.35 -0.75 4.18 3.77 2oatA1 ILE 355 HB -0.01 0.13 0.15 -0.04 1.89 2.12 2oatA1 ILE 355 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.43 2oatA1 ILE 355 HG13 -0.00 0.03 0.05 -0.04 1.21 1.25 2oatA1 ILE 355 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2oatA1 ILE 355 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 2oatA1 LEU 356 H -0.00 0.60 -0.08 -0.55 8.37 8.34 2oatA1 LEU 356 HA -0.02 -0.05 0.29 -0.75 4.35 3.81 2oatA1 LEU 356 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 2oatA1 LEU 356 HB3 0.03 0.10 0.03 -0.04 1.64 1.76 2oatA1 LEU 356 HG 0.06 -0.05 -0.04 -0.04 1.64 1.57 2oatA1 LEU 356 HD13 0.14 0.00 -0.09 -0.04 0.93 0.94 2oatA1 LEU 356 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.68 2oatA1 ARG 357 H 0.02 0.67 -0.15 -0.55 8.46 8.44 2oatA1 ARG 357 HA 0.03 -0.02 0.40 -0.75 4.34 4.00 2oatA1 ARG 357 HB2 0.01 0.12 0.09 -0.04 1.90 2.08 2oatA1 ARG 357 HB3 0.02 -0.04 -0.08 -0.04 1.80 1.66 2oatA1 ARG 357 HG2 0.04 -0.06 -0.12 -0.04 1.67 1.50 2oatA1 ARG 357 HG3 0.04 0.05 -0.09 -0.04 1.67 1.62 2oatA1 ARG 357 HD2 0.02 -0.04 -0.17 -0.04 3.22 2.98 2oatA1 ARG 357 HD3 0.02 -0.01 -0.38 -0.04 3.22 2.81 2oatA1 ASN 358 H 0.00 0.68 -0.12 -0.55 8.53 8.55 2oatA1 ASN 358 HA 0.01 -0.01 0.43 -0.75 4.76 4.43 2oatA1 ASN 358 HB2 -0.00 0.10 0.20 -0.04 2.88 3.14 2oatA1 ASN 358 HB3 -0.00 -0.08 0.01 -0.04 2.79 2.68 2oatA1 ASN 358 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 2oatA1 ASN 358 HD22 0.00 -0.05 -0.11 -0.04 7.74 7.55 2oatA1 GLU 359 H -0.01 0.73 -0.10 -0.55 8.60 8.67 2oatA1 GLU 359 HA -0.01 0.02 0.44 -0.75 4.29 3.99 2oatA1 GLU 359 HB2 -0.04 0.09 0.07 -0.04 2.09 2.16 2oatA1 GLU 359 HB3 -0.04 -0.07 0.01 -0.04 1.99 1.85 2oatA1 GLU 359 HG2 -0.02 0.18 0.00 -0.04 2.34 2.46 2oatA1 GLU 359 HG3 -0.03 -0.09 -0.05 -0.04 2.34 2.13 2oatA1 LEU 360 H -0.01 0.61 -0.08 -0.55 8.37 8.35 2oatA1 LEU 360 HA -0.01 -0.01 0.45 -0.75 4.35 4.02 2oatA1 LEU 360 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 2oatA1 LEU 360 HB3 0.05 -0.06 0.01 -0.04 1.64 1.60 2oatA1 LEU 360 HG -0.06 0.15 0.04 -0.04 1.64 1.74 2oatA1 LEU 360 HD13 0.09 -0.03 -0.17 -0.04 0.93 0.78 2oatA1 LEU 360 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.63 2oatA1 MET 361 H 0.01 0.48 -0.29 -0.55 8.47 8.13 2oatA1 MET 361 HA 0.03 0.05 0.43 -0.75 4.52 4.28 2oatA1 MET 361 HB2 0.01 0.08 0.08 -0.04 2.15 2.27 2oatA1 MET 361 HB3 0.02 -0.07 0.11 -0.04 2.03 2.04 2oatA1 MET 361 HG2 0.02 -0.10 0.00 -0.04 2.63 2.52 2oatA1 MET 361 HG3 0.02 0.62 0.11 -0.04 2.56 3.26 2oatA1 MET 361 HE3 0.01 -0.02 -0.24 -0.04 2.10 1.81 2oatA1 LYS 362 H 0.01 0.30 -0.52 -0.55 8.42 7.64 2oatA1 LYS 362 HA 0.01 0.01 0.47 -0.75 4.32 4.06 2oatA1 LYS 362 HB2 -0.00 0.25 0.13 -0.04 1.87 2.21 2oatA1 LYS 362 HB3 0.00 -0.10 0.02 -0.04 1.79 1.67 2oatA1 LYS 362 HG2 -0.00 -0.10 0.03 -0.04 1.46 1.35 2oatA1 LYS 362 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 2oatA1 LYS 362 HD2 -0.00 0.34 0.08 -0.04 1.69 2.06 2oatA1 LYS 362 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.66 2oatA1 LYS 362 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2oatA1 LYS 362 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 2oatA1 LEU 363 H 0.02 0.30 -0.33 -0.55 8.37 7.82 2oatA1 LEU 363 HA 0.02 -0.01 0.39 -0.75 4.35 4.00 2oatA1 LEU 363 HB2 0.05 0.09 0.04 -0.04 1.64 1.78 2oatA1 LEU 363 HB3 0.06 -0.06 0.08 -0.04 1.64 1.68 2oatA1 LEU 363 HG 0.02 0.09 0.10 -0.04 1.64 1.81 2oatA1 LEU 363 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.91 2oatA1 LEU 363 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 2oatA1 PRO 364 HA 0.02 0.11 0.52 -0.51 4.44 4.59 2oatA1 PRO 364 HB2 0.02 -0.15 0.02 -0.04 2.28 2.13 2oatA1 PRO 364 HB3 0.01 0.04 0.12 -0.04 2.02 2.16 2oatA1 PRO 364 HG2 0.01 0.03 0.08 -0.04 2.03 2.12 2oatA1 PRO 364 HG3 0.01 0.08 0.11 -0.04 2.03 2.18 2oatA1 PRO 364 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 2oatA1 PRO 364 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 2oatA1 SER 365 H 0.02 0.15 0.21 -0.55 8.46 8.29 2oatA1 SER 365 HA 0.04 0.48 0.37 -0.75 4.49 4.63 2oatA1 SER 365 HB2 0.02 -0.08 0.14 -0.04 3.95 3.98 2oatA1 SER 365 HB3 0.03 -0.01 0.14 -0.04 3.93 4.04 2oatA1 ASP 366 H 0.03 0.01 -0.47 -0.55 8.40 7.43 2oatA1 ASP 366 HA 0.04 0.20 0.73 -0.75 4.63 4.84 2oatA1 ASP 366 HB2 0.02 0.02 0.12 -0.04 2.71 2.82 2oatA1 ASP 366 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 2oatA1 VAL 367 H 0.07 0.36 -0.23 -0.55 8.24 7.88 2oatA1 VAL 367 HA 0.15 0.18 0.86 -0.75 4.13 4.56 2oatA1 VAL 367 HB 0.08 0.13 0.12 -0.04 2.12 2.42 2oatA1 VAL 367 HG13 0.21 -0.00 -0.17 -0.04 0.97 0.97 2oatA1 VAL 367 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.76 2oatA1 VAL 368 H 0.10 0.66 0.14 -0.55 8.24 8.59 2oatA1 VAL 368 HA 0.11 0.11 1.01 -0.75 4.13 4.61 2oatA1 VAL 368 HB 0.08 0.10 0.02 -0.04 2.12 2.27 2oatA1 VAL 368 HG13 0.07 0.01 -0.16 -0.04 0.97 0.85 2oatA1 VAL 368 HG23 0.13 -0.03 -0.10 -0.04 0.95 0.91 2oatA1 THR 369 H 0.06 0.28 0.06 -0.55 8.28 8.13 2oatA1 THR 369 HA 0.04 0.17 0.51 -0.75 4.39 4.36 2oatA1 THR 369 HB 0.04 -0.01 -0.20 -0.04 4.32 4.10 2oatA1 THR 369 HG23 0.02 -0.03 -0.25 -0.04 1.22 0.93 2oatA1 ALA 370 H 0.04 0.30 0.16 -0.55 8.40 8.35 2oatA1 ALA 370 HA 0.03 0.18 0.61 -0.75 4.34 4.40 2oatA1 ALA 370 HB3 0.02 0.01 -0.07 -0.04 1.41 1.33 2oatA1 VAL 371 H 0.03 0.26 0.18 -0.55 8.24 8.16 2oatA1 VAL 371 HA 0.05 0.22 1.07 -0.75 4.13 4.72 2oatA1 VAL 371 HB 0.03 -0.03 0.11 -0.04 2.12 2.18 2oatA1 VAL 371 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 2oatA1 VAL 371 HG23 0.05 -0.00 -0.29 -0.04 0.95 0.66 2oatA1 ARG 372 H 0.05 0.68 0.39 -0.55 8.46 9.03 2oatA1 ARG 372 HA 0.02 0.15 0.78 -0.75 4.34 4.54 2oatA1 ARG 372 HB2 0.02 -0.09 0.19 -0.04 1.90 1.98 2oatA1 ARG 372 HB3 0.02 0.04 -0.15 -0.04 1.80 1.67 2oatA1 ARG 372 HG2 0.03 -0.03 -0.09 -0.04 1.67 1.53 2oatA1 ARG 372 HG3 0.03 0.16 -0.04 -0.04 1.67 1.78 2oatA1 ARG 372 HD2 0.03 -0.09 0.01 -0.04 3.22 3.13 2oatA1 ARG 372 HD3 0.02 -0.09 -0.15 -0.04 3.22 2.97 2oatA1 GLY 373 H 0.01 0.15 0.24 -0.55 8.43 8.28 2oatA1 GLY 373 HA2 0.02 -0.06 0.33 -0.51 4.01 3.79 2oatA1 GLY 373 HA3 0.03 0.36 1.06 -0.51 4.01 4.94 2oatA1 LYS 374 H 0.01 0.44 0.24 -0.55 8.42 8.56 2oatA1 LYS 374 HA -0.06 0.13 0.76 -0.75 4.32 4.39 2oatA1 LYS 374 HB2 -0.04 -0.11 0.07 -0.04 1.87 1.76 2oatA1 LYS 374 HB3 -0.14 0.14 0.06 -0.04 1.79 1.81 2oatA1 LYS 374 HG2 -0.21 0.09 0.08 -0.04 1.46 1.38 2oatA1 LYS 374 HG3 -0.10 -0.05 -0.22 -0.04 1.46 1.06 2oatA1 LYS 374 HD2 -0.23 -0.08 -0.03 -0.04 1.69 1.30 2oatA1 LYS 374 HD3 -0.97 0.02 0.01 -0.04 1.68 0.70 2oatA1 LYS 374 HE2 -0.21 0.05 -0.01 -0.04 2.99 2.78 2oatA1 LYS 374 HE3 -0.10 0.00 -0.04 -0.04 2.99 2.81 2oatA1 GLY 375 H 0.01 0.09 0.11 -0.55 8.43 8.09 2oatA1 GLY 375 HA2 0.04 0.12 0.20 -0.51 4.01 3.86 2oatA1 GLY 375 HA3 0.05 -0.13 0.02 -0.51 4.01 3.44 2oatA1 LEU 376 H 0.01 0.39 0.26 -0.55 8.37 8.48 2oatA1 LEU 376 HA -0.00 0.12 0.66 -0.75 4.35 4.38 2oatA1 LEU 376 HB2 -0.03 -0.04 0.19 -0.04 1.64 1.71 2oatA1 LEU 376 HB3 -0.06 0.02 0.18 -0.04 1.64 1.75 2oatA1 LEU 376 HG -0.11 0.04 -0.00 -0.04 1.64 1.52 2oatA1 LEU 376 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.67 2oatA1 LEU 376 HD23 -0.06 -0.05 -0.04 -0.04 0.89 0.70 2oatA1 LEU 377 H 0.02 0.58 -0.29 -0.55 8.37 8.13 2oatA1 LEU 377 HA 0.02 0.15 0.96 -0.75 4.35 4.72 2oatA1 LEU 377 HB2 0.03 -0.02 -0.06 -0.04 1.64 1.55 2oatA1 LEU 377 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 2oatA1 LEU 377 HG 0.03 0.01 -0.21 -0.04 1.64 1.44 2oatA1 LEU 377 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2oatA1 LEU 377 HD23 0.05 -0.04 -0.15 -0.04 0.89 0.70 2oatA1 ASN 378 H 0.06 0.47 0.05 -0.55 8.53 8.56 2oatA1 ASN 378 HA 0.05 0.27 1.18 -0.75 4.76 5.50 2oatA1 ASN 378 HB2 0.17 0.06 0.03 -0.04 2.88 3.09 2oatA1 ASN 378 HB3 0.12 0.01 0.11 -0.04 2.79 2.99 2oatA1 ASN 378 HD21 0.03 0.46 -0.03 -0.04 7.03 7.45 2oatA1 ASN 378 HD22 0.07 0.06 -0.18 -0.04 7.74 7.64 2oatA1 ALA 379 H 0.06 0.67 0.42 -0.55 8.40 9.00 2oatA1 ALA 379 HA -0.08 0.15 0.85 -0.75 4.34 4.50 2oatA1 ALA 379 HB3 -0.03 -0.00 -0.16 -0.04 1.41 1.17 2oatA1 ILE 380 H -0.10 0.61 0.38 -0.55 8.25 8.60 2oatA1 ILE 380 HA 0.05 0.30 1.07 -0.75 4.18 4.85 2oatA1 ILE 380 HB 0.09 0.11 0.11 -0.04 1.89 2.16 2oatA1 ILE 380 HG12 -0.01 0.01 0.06 -0.04 1.49 1.51 2oatA1 ILE 380 HG13 0.00 -0.08 -0.25 -0.04 1.21 0.84 2oatA1 ILE 380 HG23 0.25 -0.01 -0.08 -0.04 0.93 1.05 2oatA1 ILE 380 HD13 0.25 0.00 -0.10 -0.04 0.88 0.99 2oatA1 VAL 381 H 0.03 0.59 0.32 -0.55 8.24 8.62 2oatA1 VAL 381 HA -0.03 0.31 1.13 -0.75 4.13 4.80 2oatA1 VAL 381 HB 0.02 -0.11 0.16 -0.04 2.12 2.14 2oatA1 VAL 381 HG13 0.00 0.00 -0.03 -0.04 0.97 0.91 2oatA1 VAL 381 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 2oatA1 ILE 382 H -0.08 0.55 0.32 -0.55 8.25 8.50 2oatA1 ILE 382 HA 0.05 0.20 1.17 -0.75 4.18 4.85 2oatA1 ILE 382 HB -0.22 0.14 0.03 -0.04 1.89 1.80 2oatA1 ILE 382 HG12 -0.29 -0.06 -0.08 -0.04 1.49 1.02 2oatA1 ILE 382 HG13 -0.26 -0.09 -0.06 -0.04 1.21 0.76 2oatA1 ILE 382 HG23 -0.09 -0.00 -0.18 -0.04 0.93 0.62 2oatA1 ILE 382 HD13 -1.11 0.00 -0.26 -0.04 0.88 -0.53 2oatA1 LYS 383 H 0.22 0.69 0.08 -0.55 8.42 8.85 2oatA1 LYS 383 HA 0.07 0.05 0.60 -0.75 4.32 4.28 2oatA1 LYS 383 HB2 0.12 -0.03 -0.16 -0.04 1.87 1.76 2oatA1 LYS 383 HB3 0.23 0.09 0.15 -0.04 1.79 2.22 2oatA1 LYS 383 HG2 0.12 -0.04 0.00 -0.04 1.46 1.50 2oatA1 LYS 383 HG3 0.08 -0.02 0.01 -0.04 1.46 1.48 2oatA1 LYS 383 HD2 0.07 0.01 -0.04 -0.04 1.69 1.69 2oatA1 LYS 383 HD3 0.06 0.06 0.06 -0.04 1.68 1.83 2oatA1 LYS 383 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2oatA1 LYS 383 HE3 0.04 -0.05 0.01 -0.04 2.99 2.96 2oatA1 GLU 384 H -0.01 0.30 0.10 -0.55 8.60 8.44 2oatA1 GLU 384 HA -0.05 0.12 0.55 -0.75 4.29 4.15 2oatA1 GLU 384 HB2 -0.14 -0.02 0.09 -0.04 2.09 1.98 2oatA1 GLU 384 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.94 2oatA1 GLU 384 HG2 -0.01 0.06 -0.24 -0.04 2.34 2.10 2oatA1 GLU 384 HG3 -0.10 0.11 0.25 -0.04 2.34 2.56 2oatA1 THR 385 H 0.13 0.57 0.43 -0.55 8.28 8.86 2oatA1 THR 385 HA 0.07 0.21 0.84 -0.75 4.39 4.76 2oatA1 THR 385 HB 0.09 -0.13 0.23 -0.04 4.32 4.47 2oatA1 THR 385 HG23 0.13 0.08 -0.07 -0.04 1.22 1.32 2oatA1 LYS 386 H 0.05 0.18 0.17 -0.55 8.42 8.27 2oatA1 LYS 386 HA 0.03 0.11 0.42 -0.75 4.32 4.12 2oatA1 LYS 386 HB2 0.04 -0.00 0.10 -0.04 1.87 1.96 2oatA1 LYS 386 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 2oatA1 LYS 386 HG2 0.01 0.02 0.05 -0.04 1.46 1.51 2oatA1 LYS 386 HG3 0.02 -0.00 0.05 -0.04 1.46 1.48 2oatA1 LYS 386 HD2 0.03 0.00 0.08 -0.04 1.69 1.76 2oatA1 LYS 386 HD3 0.02 0.03 0.05 -0.04 1.68 1.73 2oatA1 LYS 386 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 2oatA1 LYS 386 HE3 0.03 -0.11 0.12 -0.04 2.99 2.99 2oatA1 ASP 387 H 0.11 -0.01 -0.27 -0.55 8.40 7.67 2oatA1 ASP 387 HA 0.09 0.22 0.86 -0.75 4.63 5.04 2oatA1 ASP 387 HB2 0.09 0.03 0.08 -0.04 2.71 2.87 2oatA1 ASP 387 HB3 0.08 -0.07 -0.01 -0.04 2.70 2.66 2oatA1 TRP 388 H 0.20 0.12 -0.15 -0.55 7.97 7.60 2oatA1 TRP 388 HA -0.06 0.18 0.97 -0.75 4.62 4.95 2oatA1 TRP 388 HB2 -0.03 0.03 -0.07 -0.04 3.23 3.12 2oatA1 TRP 388 HB3 -0.05 -0.04 0.16 -0.04 3.23 3.26 2oatA1 TRP 388 HD1 -0.46 0.01 0.09 -0.04 7.22 6.83 2oatA1 TRP 388 HE1 -2.49 0.02 -0.04 -0.04 10.20 7.65 2oatA1 TRP 388 HE3 -0.06 0.10 0.00 -0.04 7.59 7.59 2oatA1 TRP 388 HZ2 -0.21 0.03 -0.02 -0.04 7.44 7.20 2oatA1 TRP 388 HZ3 -0.04 0.07 0.02 -0.04 7.13 7.14 2oatA1 TRP 388 HH2 -0.04 0.03 -0.04 -0.04 7.19 7.09 2oatA1 ASP 389 H -0.35 0.15 0.18 -0.55 8.40 7.84 2oatA1 ASP 389 HA -0.45 0.28 0.85 -0.75 4.63 4.56 2oatA1 ASP 389 HB2 -0.10 -0.03 0.32 -0.04 2.71 2.85 2oatA1 ASP 389 HB3 -0.09 0.19 -0.07 -0.04 2.70 2.68 2oatA1 ALA 390 H -0.20 0.70 0.31 -0.55 8.40 8.66 2oatA1 ALA 390 HA -0.31 0.09 0.35 -0.75 4.34 3.72 2oatA1 ALA 390 HB3 -0.10 0.04 -0.06 -0.04 1.41 1.24 2oatA1 TRP 391 H 0.14 0.11 -0.09 -0.55 7.97 7.58 2oatA1 TRP 391 HA -0.06 0.12 0.45 -0.75 4.62 4.37 2oatA1 TRP 391 HB2 -0.04 0.03 0.09 -0.04 3.23 3.26 2oatA1 TRP 391 HB3 -0.05 -0.02 0.04 -0.04 3.23 3.16 2oatA1 TRP 391 HD1 0.01 -0.00 -0.17 -0.04 7.22 7.02 2oatA1 TRP 391 HE1 0.02 0.02 -0.02 -0.04 10.20 10.18 2oatA1 TRP 391 HE3 -0.02 -0.04 0.02 -0.04 7.59 7.51 2oatA1 TRP 391 HZ2 -0.09 0.05 -0.01 -0.04 7.44 7.35 2oatA1 TRP 391 HZ3 -0.00 0.03 -0.01 -0.04 7.13 7.10 2oatA1 TRP 391 HH2 -0.12 0.16 -0.52 -0.04 7.19 6.66 2oatA1 LYS 392 H 0.06 0.08 -0.23 -0.55 8.42 7.77 2oatA1 LYS 392 HA 0.11 0.07 0.44 -0.75 4.32 4.19 2oatA1 LYS 392 HB2 -0.07 0.00 0.19 -0.04 1.87 1.95 2oatA1 LYS 392 HB3 0.26 0.08 0.09 -0.04 1.79 2.18 2oatA1 LYS 392 HG2 0.23 0.02 0.03 -0.04 1.46 1.70 2oatA1 LYS 392 HG3 0.15 -0.11 0.04 -0.04 1.46 1.49 2oatA1 LYS 392 HD2 0.14 -0.01 -0.01 -0.04 1.69 1.77 2oatA1 LYS 392 HD3 0.27 0.06 0.11 -0.04 1.68 2.07 2oatA1 LYS 392 HE2 0.18 0.01 0.05 -0.04 2.99 3.19 2oatA1 LYS 392 HE3 0.17 -0.06 0.01 -0.04 2.99 3.07 2oatA1 VAL 393 H -0.23 0.38 -0.18 -0.55 8.24 7.66 2oatA1 VAL 393 HA 0.21 0.08 0.33 -0.75 4.13 4.00 2oatA1 VAL 393 HB -0.19 0.09 0.06 -0.04 2.12 2.04 2oatA1 VAL 393 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.84 2oatA1 VAL 393 HG23 -0.48 0.06 -0.04 -0.04 0.95 0.45 2oatA1 CYS 394 H -0.16 0.43 -0.22 -0.55 8.50 8.00 2oatA1 CYS 394 HA -0.08 0.04 0.48 -0.75 4.58 4.26 2oatA1 CYS 394 HB2 -0.36 0.04 0.18 -0.04 2.97 2.79 2oatA1 CYS 394 HB3 -0.30 0.04 0.10 -0.04 2.97 2.77 2oatA1 LEU 395 H -0.22 0.43 -0.24 -0.55 8.37 7.80 2oatA1 LEU 395 HA -0.21 0.01 0.46 -0.75 4.35 3.87 2oatA1 LEU 395 HB2 -0.04 0.16 0.25 -0.04 1.64 1.97 2oatA1 LEU 395 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 2oatA1 LEU 395 HG -0.74 0.13 0.07 -0.04 1.64 1.05 2oatA1 LEU 395 HD13 0.17 -0.03 -0.02 -0.04 0.93 1.02 2oatA1 LEU 395 HD23 -0.18 -0.01 0.05 -0.04 0.89 0.70 2oatA1 ARG 396 H 0.10 0.49 -0.09 -0.55 8.46 8.41 2oatA1 ARG 396 HA 0.04 0.00 0.45 -0.75 4.34 4.08 2oatA1 ARG 396 HB2 0.20 0.04 0.11 -0.04 1.90 2.20 2oatA1 ARG 396 HB3 0.22 0.09 0.07 -0.04 1.80 2.13 2oatA1 ARG 396 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.58 2oatA1 ARG 396 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.59 2oatA1 ARG 396 HD2 -0.31 0.09 -0.03 -0.04 3.22 2.93 2oatA1 ARG 396 HD3 -0.23 0.01 -0.03 -0.04 3.22 2.93 2oatA1 LEU 397 H 0.06 0.56 -0.15 -0.55 8.37 8.30 2oatA1 LEU 397 HA 0.05 -0.00 0.30 -0.75 4.35 3.95 2oatA1 LEU 397 HB2 0.02 0.05 0.22 -0.04 1.64 1.90 2oatA1 LEU 397 HB3 0.03 0.19 -0.01 -0.04 1.64 1.81 2oatA1 LEU 397 HG 0.04 -0.06 -0.11 -0.04 1.64 1.47 2oatA1 LEU 397 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.88 2oatA1 LEU 397 HD23 0.15 -0.01 -0.17 -0.04 0.89 0.82 2oatA1 ARG 398 H -0.01 0.57 -0.25 -0.55 8.46 8.22 2oatA1 ARG 398 HA 0.13 -0.03 0.34 -0.75 4.34 4.02 2oatA1 ARG 398 HB2 -0.09 -0.01 0.14 -0.04 1.90 1.90 2oatA1 ARG 398 HB3 -0.02 0.31 0.25 -0.04 1.80 2.29 2oatA1 ARG 398 HG2 0.18 -0.04 -0.25 -0.04 1.67 1.53 2oatA1 ARG 398 HG3 -0.10 -0.12 -0.08 -0.04 1.67 1.33 2oatA1 ARG 398 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 2oatA1 ARG 398 HD3 -0.08 -0.03 -0.11 -0.04 3.22 2.95 2oatA1 ASP 399 H 0.04 0.54 -0.07 -0.55 8.40 8.37 2oatA1 ASP 399 HA 0.06 -0.07 0.39 -0.75 4.63 4.26 2oatA1 ASP 399 HB2 0.02 0.11 0.21 -0.04 2.71 3.02 2oatA1 ASP 399 HB3 0.02 -0.07 0.08 -0.04 2.70 2.68 2oatA1 ASN 400 H 0.04 0.57 -0.29 -0.55 8.53 8.31 2oatA1 ASN 400 HA -0.00 0.10 0.79 -0.75 4.76 4.89 2oatA1 ASN 400 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 2oatA1 ASN 400 HB3 0.01 -0.09 0.19 -0.04 2.79 2.86 2oatA1 ASN 400 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.87 2oatA1 ASN 400 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2oatA1 GLY 401 H 0.06 0.55 -0.30 -0.55 8.43 8.19 2oatA1 GLY 401 HA2 -0.15 0.04 0.38 -0.51 4.01 3.77 2oatA1 GLY 401 HA3 -0.04 0.03 0.61 -0.51 4.01 4.11 2oatA1 LEU 402 H 0.14 0.73 -0.01 -0.55 8.37 8.68 2oatA1 LEU 402 HA 0.28 0.06 1.03 -0.75 4.35 4.96 2oatA1 LEU 402 HB2 0.03 0.03 -0.13 -0.04 1.64 1.52 2oatA1 LEU 402 HB3 0.00 -0.00 -0.05 -0.04 1.64 1.55 2oatA1 LEU 402 HG 0.03 0.01 -0.03 -0.04 1.64 1.61 2oatA1 LEU 402 HD13 -0.97 0.00 -0.04 -0.04 0.93 -0.13 2oatA1 LEU 402 HD23 -0.11 -0.02 -0.33 -0.04 0.89 0.39 2oatA1 LEU 403 H 0.21 0.75 0.27 -0.55 8.37 9.06 2oatA1 LEU 403 HA -0.01 0.21 0.85 -0.75 4.35 4.65 2oatA1 LEU 403 HB2 0.05 -0.09 0.18 -0.04 1.64 1.74 2oatA1 LEU 403 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.46 2oatA1 LEU 403 HG -0.05 0.02 -0.25 -0.04 1.64 1.32 2oatA1 LEU 403 HD13 -0.31 -0.02 -0.17 -0.04 0.93 0.38 2oatA1 LEU 403 HD23 -0.40 0.04 -0.16 -0.04 0.89 0.33 2oatA1 ALA 404 H -0.05 0.36 0.21 -0.55 8.40 8.37 2oatA1 ALA 404 HA 0.01 0.07 0.63 -0.75 4.34 4.30 2oatA1 ALA 404 HB3 0.02 0.05 -0.10 -0.04 1.41 1.35 2oatA1 LYS 405 H -0.11 0.27 0.17 -0.55 8.42 8.19 2oatA1 LYS 405 HA -0.12 0.27 1.12 -0.75 4.32 4.83 2oatA1 LYS 405 HB2 -0.08 -0.08 -0.18 -0.04 1.87 1.50 2oatA1 LYS 405 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 2oatA1 LYS 405 HG2 0.07 -0.06 -0.01 -0.04 1.46 1.42 2oatA1 LYS 405 HG3 0.06 0.24 0.08 -0.04 1.46 1.80 2oatA1 LYS 405 HD2 0.07 0.04 0.09 -0.04 1.69 1.85 2oatA1 LYS 405 HD3 -0.03 -0.08 0.03 -0.04 1.68 1.56 2oatA1 LYS 405 HE2 0.15 -0.16 0.08 -0.04 2.99 3.01 2oatA1 LYS 405 HE3 0.13 -0.06 -0.00 -0.04 2.99 3.01 2oatA1 PRO 406 HA -0.09 0.27 0.75 -0.51 4.44 4.86 2oatA1 PRO 406 HB2 0.08 0.04 0.06 -0.04 2.28 2.42 2oatA1 PRO 406 HB3 -0.01 -0.02 -0.11 -0.04 2.02 1.84 2oatA1 PRO 406 HG2 0.43 0.04 0.06 -0.04 2.03 2.50 2oatA1 PRO 406 HG3 0.19 -0.01 -0.05 -0.04 2.03 2.11 2oatA1 PRO 406 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 2oatA1 PRO 406 HD3 -0.16 0.20 0.21 -0.04 3.65 3.86 2oatA1 THR 407 H -0.08 0.62 0.34 -0.55 8.28 8.61 2oatA1 THR 407 HA -0.13 0.19 0.85 -0.75 4.39 4.54 2oatA1 THR 407 HB -0.11 -0.01 -0.07 -0.04 4.32 4.10 2oatA1 THR 407 HG23 -0.16 -0.03 -0.09 -0.04 1.22 0.90 2oatA1 HIS 408 H -0.01 0.34 0.12 -0.55 8.41 8.32 2oatA1 HIS 408 HA -0.02 0.13 0.32 -0.75 4.63 4.30 2oatA1 HIS 408 HB2 -0.03 -0.06 -0.17 -0.04 3.26 2.96 2oatA1 HIS 408 HB3 -0.03 -0.21 0.24 -0.04 3.20 3.15 2oatA1 HIS 408 HD2 -0.03 -0.08 0.09 -0.04 6.97 6.91 2oatA1 HIS 408 HE1 -0.01 -0.00 0.05 -0.04 7.75 7.74 2oatA1 GLY 409 H 0.07 0.24 0.17 -0.55 8.43 8.36 2oatA1 GLY 409 HA2 -0.01 0.02 0.50 -0.51 4.01 4.02 2oatA1 GLY 409 HA3 -0.02 0.13 0.38 -0.51 4.01 3.98 2oatA1 ASP 410 H 0.02 0.06 -0.24 -0.55 8.40 7.69 2oatA1 ASP 410 HA -0.15 0.20 1.06 -0.75 4.63 4.99 2oatA1 ASP 410 HB2 -0.06 0.20 0.32 -0.04 2.71 3.14 2oatA1 ASP 410 HB3 -0.06 -0.00 -0.01 -0.04 2.70 2.59 2oatA1 ILE 411 H -0.03 0.08 -0.05 -0.55 8.25 7.69 2oatA1 ILE 411 HA -0.07 0.49 1.30 -0.75 4.18 5.15 2oatA1 ILE 411 HB -0.03 -0.16 -0.03 -0.04 1.89 1.63 2oatA1 ILE 411 HG12 0.00 0.13 -0.10 -0.04 1.49 1.48 2oatA1 ILE 411 HG13 0.02 -0.19 -0.47 -0.04 1.21 0.52 2oatA1 ILE 411 HG23 -0.06 0.03 -0.23 -0.04 0.93 0.64 2oatA1 ILE 411 HD13 0.09 0.02 -0.07 -0.04 0.88 0.88 2oatA1 ILE 412 H -0.14 0.75 0.32 -0.55 8.25 8.64 2oatA1 ILE 412 HA -0.22 0.14 0.98 -0.75 4.18 4.33 2oatA1 ILE 412 HB -0.28 0.01 0.04 -0.04 1.89 1.61 2oatA1 ILE 412 HG12 -0.17 0.04 -0.15 -0.04 1.49 1.17 2oatA1 ILE 412 HG13 -0.17 -0.02 -0.31 -0.04 1.21 0.67 2oatA1 ILE 412 HG23 -0.73 0.00 -0.31 -0.04 0.93 -0.14 2oatA1 ILE 412 HD13 -0.16 -0.00 -0.18 -0.04 0.88 0.50 2oatA1 ARG 413 H -0.26 0.35 0.19 -0.55 8.46 8.18 2oatA1 ARG 413 HA -0.21 0.21 0.98 -0.75 4.34 4.58 2oatA1 ARG 413 HB2 -0.10 -0.05 0.03 -0.04 1.90 1.74 2oatA1 ARG 413 HB3 -0.13 -0.06 0.15 -0.04 1.80 1.71 2oatA1 ARG 413 HG2 -0.04 0.01 -0.28 -0.04 1.67 1.31 2oatA1 ARG 413 HG3 -0.04 0.23 0.04 -0.04 1.67 1.86 2oatA1 ARG 413 HD2 -0.07 -0.07 -0.02 -0.04 3.22 3.02 2oatA1 ARG 413 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.09 2oatA1 PHE 414 H 0.01 0.74 0.12 -0.55 8.34 8.65 2oatA1 PHE 414 HA 0.22 0.18 0.96 -0.75 4.62 5.24 2oatA1 PHE 414 HB2 0.11 -0.02 0.01 -0.04 3.15 3.21 2oatA1 PHE 414 HB3 0.40 -0.01 -0.04 -0.04 3.06 3.37 2oatA1 PHE 414 HD2 0.08 0.01 -0.11 -0.04 7.28 7.22 2oatA1 PHE 414 HE2 -0.06 -0.01 -0.15 -0.04 7.38 7.12 2oatA1 PHE 414 HZ -0.04 -0.00 -0.14 -0.04 7.32 7.09 2oatA1 ALA 415 H 0.10 0.64 0.01 -0.55 8.40 8.60 2oatA1 ALA 415 HA -0.06 0.43 0.89 -0.75 4.34 4.84 2oatA1 ALA 415 HB3 -0.04 -0.05 -0.01 -0.04 1.41 1.27 2oatA1 PRO 416 HA -0.41 0.19 0.65 -0.51 4.44 4.35 2oatA1 PRO 416 HB2 -0.50 0.02 0.05 -0.04 2.28 1.81 2oatA1 PRO 416 HB3 -1.88 -0.04 0.09 -0.04 2.02 0.16 2oatA1 PRO 416 HG2 -0.34 0.08 -0.02 -0.04 2.03 1.71 2oatA1 PRO 416 HG3 -0.66 -0.02 -0.02 -0.04 2.03 1.30 2oatA1 PRO 416 HD2 -0.22 0.26 0.08 -0.04 3.68 3.77 2oatA1 PRO 416 HD3 -0.66 0.04 -0.14 -0.04 3.65 2.85 2oatA1 PRO 417 HA -0.11 0.07 0.44 -0.51 4.44 4.33 2oatA1 PRO 417 HB2 -0.09 -0.14 -0.01 -0.04 2.28 1.99 2oatA1 PRO 417 HB3 -0.09 0.06 0.11 -0.04 2.02 2.06 2oatA1 PRO 417 HG2 -0.08 0.01 0.18 -0.04 2.03 2.10 2oatA1 PRO 417 HG3 -0.16 0.00 0.16 -0.04 2.03 1.99 2oatA1 PRO 417 HD2 -0.18 0.06 0.34 -0.04 3.68 3.87 2oatA1 PRO 417 HD3 -0.16 0.24 0.37 -0.04 3.65 4.05 2oatA1 LEU 418 H -0.07 0.60 0.38 -0.55 8.37 8.74 2oatA1 LEU 418 HA -0.07 0.17 0.51 -0.75 4.35 4.20 2oatA1 LEU 418 HB2 -0.06 -0.00 0.01 -0.04 1.64 1.55 2oatA1 LEU 418 HB3 -0.06 0.02 0.15 -0.04 1.64 1.71 2oatA1 LEU 418 HG -0.06 -0.06 0.15 -0.04 1.64 1.63 2oatA1 LEU 418 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 2oatA1 LEU 418 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.82 2oatA1 VAL 419 H -0.04 0.05 -0.34 -0.55 8.24 7.36 2oatA1 VAL 419 HA -0.01 0.17 0.59 -0.75 4.13 4.13 2oatA1 VAL 419 HB 0.03 -0.04 0.03 -0.04 2.12 2.10 2oatA1 VAL 419 HG13 0.07 0.03 -0.03 -0.04 0.97 1.00 2oatA1 VAL 419 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 2oatA1 ILE 420 H -0.06 0.23 -0.46 -0.55 8.25 7.42 2oatA1 ILE 420 HA -0.03 -0.07 0.32 -0.75 4.18 3.64 2oatA1 ILE 420 HB -0.10 0.07 0.04 -0.04 1.89 1.87 2oatA1 ILE 420 HG12 -0.01 0.12 0.03 -0.04 1.49 1.59 2oatA1 ILE 420 HG13 -0.00 -0.13 0.10 -0.04 1.21 1.13 2oatA1 ILE 420 HG23 -0.08 0.02 -0.17 -0.04 0.93 0.66 2oatA1 ILE 420 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.67 2oatA1 LYS 421 H 0.02 0.01 0.19 -0.55 8.42 8.08 2oatA1 LYS 421 HA 0.01 0.31 0.86 -0.75 4.32 4.74 2oatA1 LYS 421 HB2 0.04 -0.14 0.14 -0.04 1.87 1.86 2oatA1 LYS 421 HB3 0.03 -0.09 0.14 -0.04 1.79 1.83 2oatA1 LYS 421 HG2 0.02 0.17 -0.00 -0.04 1.46 1.61 2oatA1 LYS 421 HG3 0.03 0.04 0.01 -0.04 1.46 1.49 2oatA1 LYS 421 HD2 0.04 -0.08 0.06 -0.04 1.69 1.66 2oatA1 LYS 421 HD3 0.03 0.07 0.03 -0.04 1.68 1.78 2oatA1 LYS 421 HE2 0.05 0.06 0.02 -0.04 2.99 3.07 2oatA1 LYS 421 HE3 0.06 -0.04 0.03 -0.04 2.99 3.01 2oatA1 GLU 422 H 0.01 0.23 0.15 -0.55 8.60 8.44 2oatA1 GLU 422 HA -0.00 0.13 0.38 -0.75 4.29 4.04 2oatA1 GLU 422 HB2 -0.00 0.08 0.11 -0.04 2.09 2.24 2oatA1 GLU 422 HB3 0.01 -0.02 0.12 -0.04 1.99 2.05 2oatA1 GLU 422 HG2 -0.00 -0.02 -0.16 -0.04 2.34 2.12 2oatA1 GLU 422 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 2oatA1 ASP 423 H 0.02 0.09 -0.13 -0.55 8.40 7.83 2oatA1 ASP 423 HA 0.02 0.13 0.42 -0.75 4.63 4.44 2oatA1 ASP 423 HB2 0.04 0.07 0.02 -0.04 2.71 2.80 2oatA1 ASP 423 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 2oatA1 GLU 424 H 0.06 0.02 -0.20 -0.55 8.60 7.93 2oatA1 GLU 424 HA 0.17 0.08 0.41 -0.75 4.29 4.20 2oatA1 GLU 424 HB2 0.07 -0.07 0.19 -0.04 2.09 2.24 2oatA1 GLU 424 HB3 0.21 0.06 0.04 -0.04 1.99 2.26 2oatA1 GLU 424 HG2 0.30 0.07 0.04 -0.04 2.34 2.71 2oatA1 GLU 424 HG3 0.16 -0.03 0.03 -0.04 2.34 2.47 2oatA1 LEU 425 H -0.00 0.58 -0.16 -0.55 8.37 8.24 2oatA1 LEU 425 HA -0.04 0.02 0.36 -0.75 4.35 3.94 2oatA1 LEU 425 HB2 -0.02 0.02 0.00 -0.04 1.64 1.61 2oatA1 LEU 425 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 2oatA1 LEU 425 HG -0.03 -0.03 -0.27 -0.04 1.64 1.27 2oatA1 LEU 425 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 2oatA1 LEU 425 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2oatA1 ARG 426 H -0.03 0.64 -0.12 -0.55 8.46 8.41 2oatA1 ARG 426 HA -0.06 0.01 0.44 -0.75 4.34 3.98 2oatA1 ARG 426 HB2 -0.01 0.08 0.19 -0.04 1.90 2.11 2oatA1 ARG 426 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 2oatA1 ARG 426 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.62 2oatA1 ARG 426 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 2oatA1 ARG 426 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2oatA1 ARG 426 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 2oatA1 GLU 427 H -0.04 0.52 -0.21 -0.55 8.60 8.32 2oatA1 GLU 427 HA -0.03 0.00 0.44 -0.75 4.29 3.95 2oatA1 GLU 427 HB2 0.07 -0.03 0.11 -0.04 2.09 2.20 2oatA1 GLU 427 HB3 0.06 0.11 0.21 -0.04 1.99 2.34 2oatA1 GLU 427 HG2 0.20 0.03 -0.16 -0.04 2.34 2.37 2oatA1 GLU 427 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 2oatA1 SER 428 H -0.38 0.53 -0.09 -0.55 8.46 7.97 2oatA1 SER 428 HA -0.49 0.03 0.36 -0.75 4.49 3.64 2oatA1 SER 428 HB2 -0.44 0.08 0.03 -0.04 3.95 3.58 2oatA1 SER 428 HB3 -0.92 -0.05 0.04 -0.04 3.93 2.96 2oatA1 ILE 429 H -0.21 0.56 -0.20 -0.55 8.25 7.85 2oatA1 ILE 429 HA -0.28 0.01 0.41 -0.75 4.18 3.57 2oatA1 ILE 429 HB -0.11 0.08 0.16 -0.04 1.89 1.98 2oatA1 ILE 429 HG12 -0.15 -0.00 -0.01 -0.04 1.49 1.28 2oatA1 ILE 429 HG13 -0.15 0.05 -0.01 -0.04 1.21 1.06 2oatA1 ILE 429 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.64 2oatA1 ILE 429 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.60 2oatA1 GLU 430 H -0.11 0.59 -0.13 -0.55 8.60 8.40 2oatA1 GLU 430 HA -0.06 -0.02 0.39 -0.75 4.29 3.84 2oatA1 GLU 430 HB2 -0.05 0.21 0.21 -0.04 2.09 2.41 2oatA1 GLU 430 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.89 2oatA1 GLU 430 HG2 -0.05 0.21 0.08 -0.04 2.34 2.55 2oatA1 GLU 430 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.23 2oatA1 ILE 431 H -0.12 0.48 -0.17 -0.55 8.25 7.89 2oatA1 ILE 431 HA -0.04 -0.01 0.39 -0.75 4.18 3.76 2oatA1 ILE 431 HB -0.15 0.08 0.16 -0.04 1.89 1.93 2oatA1 ILE 431 HG12 0.02 -0.03 0.06 -0.04 1.49 1.49 2oatA1 ILE 431 HG13 -0.01 0.14 0.05 -0.04 1.21 1.35 2oatA1 ILE 431 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2oatA1 ILE 431 HD13 0.19 0.03 -0.01 -0.04 0.88 1.05 2oatA1 ILE 432 H -0.23 0.69 -0.12 -0.55 8.25 8.05 2oatA1 ILE 432 HA -0.08 -0.04 0.36 -0.75 4.18 3.66 2oatA1 ILE 432 HB -0.31 0.09 0.17 -0.04 1.89 1.79 2oatA1 ILE 432 HG12 -0.39 -0.07 -0.06 -0.04 1.49 0.93 2oatA1 ILE 432 HG13 -0.45 0.06 0.00 -0.04 1.21 0.78 2oatA1 ILE 432 HG23 -0.20 -0.02 -0.15 -0.04 0.93 0.52 2oatA1 ILE 432 HD13 -1.20 -0.03 -0.13 -0.04 0.88 -0.52 2oatA1 ASN 433 H -0.09 0.86 -0.02 -0.55 8.53 8.72 2oatA1 ASN 433 HA -0.01 -0.03 0.38 -0.75 4.76 4.35 2oatA1 ASN 433 HB2 -0.04 0.07 0.20 -0.04 2.88 3.06 2oatA1 ASN 433 HB3 -0.02 -0.06 -0.03 -0.04 2.79 2.64 2oatA1 ASN 433 HD21 -0.05 -0.04 -0.13 -0.04 7.03 6.78 2oatA1 ASN 433 HD22 -0.04 -0.06 -0.10 -0.04 7.74 7.49 2oatA1 LYS 434 H -0.03 0.80 -0.01 -0.55 8.42 8.63 2oatA1 LYS 434 HA -0.01 -0.05 0.34 -0.75 4.32 3.85 2oatA1 LYS 434 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 2oatA1 LYS 434 HB3 -0.02 0.09 0.14 -0.04 1.79 1.96 2oatA1 LYS 434 HG2 -0.02 -0.01 -0.11 -0.04 1.46 1.29 2oatA1 LYS 434 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 2oatA1 LYS 434 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.56 2oatA1 LYS 434 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2oatA1 LYS 434 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2oatA1 LYS 434 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.88 2oatA1 THR 435 H 0.01 0.65 -0.19 -0.55 8.28 8.21 2oatA1 THR 435 HA 0.03 -0.02 0.33 -0.75 4.39 3.98 2oatA1 THR 435 HB 0.10 0.05 0.10 -0.04 4.32 4.53 2oatA1 THR 435 HG23 0.19 -0.04 -0.18 -0.04 1.22 1.16 2oatA1 ILE 436 H 0.13 0.69 0.03 -0.55 8.25 8.55 2oatA1 ILE 436 HA 0.44 -0.04 0.38 -0.75 4.18 4.20 2oatA1 ILE 436 HB 0.13 0.12 0.14 -0.04 1.89 2.24 2oatA1 ILE 436 HG12 0.21 -0.02 0.03 -0.04 1.49 1.67 2oatA1 ILE 436 HG13 0.16 -0.00 -0.04 -0.04 1.21 1.29 2oatA1 ILE 436 HG23 0.21 -0.02 -0.20 -0.04 0.93 0.88 2oatA1 ILE 436 HD13 0.29 -0.03 -0.06 -0.04 0.88 1.04 2oatA1 LEU 437 H 0.07 0.74 -0.08 -0.55 8.37 8.55 2oatA1 LEU 437 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 2oatA1 LEU 437 HB2 0.01 0.10 0.04 -0.04 1.64 1.74 2oatA1 LEU 437 HB3 -0.00 -0.09 0.09 -0.04 1.64 1.60 2oatA1 LEU 437 HG 0.03 0.16 0.09 -0.04 1.64 1.88 2oatA1 LEU 437 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2oatA1 LEU 437 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2oatA1 SER 438 H 0.04 0.42 -0.47 -0.55 8.46 7.90 2oatA1 SER 438 HA -0.07 -0.01 0.41 -0.75 4.49 4.07 2oatA1 SER 438 HB2 -0.12 -0.14 0.12 -0.04 3.95 3.78 2oatA1 SER 438 HB3 -0.06 0.33 0.17 -0.04 3.93 4.34 2oatA1 PHE 439 H 0.11 0.36 -0.54 -0.55 8.34 7.72 2oatA1 PHE 439 HA -0.10 0.11 0.52 -0.75 4.62 4.40 2oatA1 PHE 439 HB2 -0.38 0.22 0.09 -0.04 3.15 3.04 2oatA1 PHE 439 HB3 -0.72 -0.08 0.06 -0.04 3.06 2.28 2oatA1 PHE 439 HD2 0.10 0.11 0.03 -0.04 7.28 7.48 2oatA1 PHE 439 HE2 0.24 -0.03 -0.06 -0.04 7.38 7.49 2oatA1 PHE 439 HZ 0.19 0.03 -0.20 -0.04 7.32 7.30