============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 6 1.000 22.592 21.989 57.245 -99.200 -91.000 TRP 15 1.040 23.028 17.975 62.310 -99.200 -91.000 TRP6 15 1.020 23.754 17.388 60.138 -99.200 -91.000 TYR 19 0.840 30.488 11.209 63.776 -99.200 -91.000 HIS 24 0.900 26.528 -0.655 63.557 -99.200 -91.000 PHE 29 1.000 39.006 -2.599 54.812 -99.200 -91.000 TYR 45 0.840 46.562 12.299 68.619 -99.200 -91.000 PHE 51 1.000 41.416 1.283 57.715 -99.200 -91.000 HIS 53 0.900 42.863 -0.867 52.189 -99.200 -91.000 HIS 59 0.900 59.365 4.686 47.301 -99.200 -91.000 TYR 65 0.840 53.627 3.171 60.576 -99.200 -91.000 TYR 80 0.840 41.391 14.324 48.190 -99.200 -91.000 HIS 93 0.900 60.913 8.520 59.430 -99.200 -91.000 PHE 94 1.000 54.864 16.087 56.074 -99.200 -91.000 TRP 95 1.040 59.501 18.047 55.168 -99.200 -91.000 TRP6 95 1.020 58.066 19.208 53.698 -99.200 -91.000 TRP 99 1.040 62.408 13.092 46.310 -99.200 -91.000 TRP6 99 1.020 63.140 15.167 45.469 -99.200 -91.000 TYR 123 0.840 55.124 20.180 58.649 -99.200 -91.000 TRP 124 1.040 56.681 25.873 58.012 -99.200 -91.000 TRP6 124 1.020 55.043 25.094 59.518 -99.200 -91.000 PHE 134 1.000 63.546 17.860 57.637 -99.200 -91.000 TYR 151 0.840 41.030 32.966 53.780 -99.200 -91.000 TYR 152 0.840 45.184 31.550 51.950 -99.200 -91.000 HIS 172 0.900 53.011 24.346 55.153 -99.200 -91.000 PHE 173 1.000 48.200 26.328 48.722 -99.200 -91.000 HIS 174 0.900 49.764 26.801 59.172 -99.200 -91.000 TYR 175 0.840 40.938 27.523 57.594 -99.200 -91.000 TRP 178 1.040 38.696 23.656 62.790 -99.200 -91.000 TRP6 178 1.020 37.741 22.815 60.805 -99.200 -91.000 PHE 181 1.000 37.991 23.595 73.618 -99.200 -91.000 PHE 190 1.000 37.771 23.546 55.379 -99.200 -91.000 PHE 193 1.000 43.493 26.066 53.272 -99.200 -91.000 PHE 195 1.000 35.880 27.222 46.173 -99.200 -91.000 HIS 207 0.900 51.590 19.134 40.013 -99.200 -91.000 HIS 213 0.900 49.875 18.525 58.920 -99.200 -91.000 PHE 223 1.000 41.552 20.589 51.513 -99.200 -91.000 PHE 254 1.000 40.203 4.061 49.429 -99.200 -91.000 PHE 267 1.000 32.922 23.812 58.596 -99.200 -91.000 TYR 269 0.840 25.054 16.481 55.479 -99.200 -91.000 PHE 278 1.000 32.208 31.583 44.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oevA1 GLU 2 HA 0.04 0.03 0.28 -0.75 4.29 3.88 1oevA1 GLU 2 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 1oevA1 GLU 2 HB3 0.06 -0.32 0.02 -0.04 1.99 1.71 1oevA1 GLU 2 HG2 0.03 0.09 0.07 -0.04 2.34 2.48 1oevA1 GLU 2 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1oevA1 MET 3 H 0.06 0.26 0.15 -0.55 8.47 8.39 1oevA1 MET 3 HA 0.14 0.12 0.75 -0.75 4.52 4.78 1oevA1 MET 3 HB2 0.14 -0.08 0.17 -0.04 2.15 2.34 1oevA1 MET 3 HB3 0.05 0.19 0.17 -0.04 2.03 2.39 1oevA1 MET 3 HG2 0.03 0.05 0.06 -0.04 2.63 2.73 1oevA1 MET 3 HG3 0.10 -0.03 -0.21 -0.04 2.56 2.38 1oevA1 MET 3 HE3 -0.12 -0.01 0.05 -0.04 2.10 1.98 1oevA1 GLU 4 H 0.09 0.15 -0.13 -0.55 8.60 8.16 1oevA1 GLU 4 HA 0.18 0.08 0.55 -0.75 4.29 4.34 1oevA1 GLU 4 HB2 0.04 0.06 0.08 -0.04 2.09 2.23 1oevA1 GLU 4 HB3 0.07 0.04 0.01 -0.04 1.99 2.07 1oevA1 GLU 4 HG2 0.09 0.01 -0.18 -0.04 2.34 2.23 1oevA1 GLU 4 HG3 0.10 -0.05 0.05 -0.04 2.34 2.40 1oevA1 LYS 5 H 0.09 0.24 -0.27 -0.55 8.42 7.93 1oevA1 LYS 5 HA 0.08 0.08 0.56 -0.75 4.32 4.29 1oevA1 LYS 5 HB2 0.05 0.22 0.11 -0.04 1.87 2.21 1oevA1 LYS 5 HB3 0.04 0.00 0.02 -0.04 1.79 1.82 1oevA1 LYS 5 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.45 1oevA1 LYS 5 HG3 0.05 -0.07 0.01 -0.04 1.46 1.41 1oevA1 LYS 5 HD2 0.03 0.08 0.03 -0.04 1.69 1.79 1oevA1 LYS 5 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1oevA1 LYS 5 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1oevA1 LYS 5 HE3 0.03 0.07 0.02 -0.04 2.99 3.07 1oevA1 GLU 6 H 0.12 0.33 -0.16 -0.55 8.60 8.34 1oevA1 GLU 6 HA 0.02 0.06 0.48 -0.75 4.29 4.10 1oevA1 GLU 6 HB2 0.11 0.10 0.16 -0.04 2.09 2.41 1oevA1 GLU 6 HB3 0.24 0.12 0.16 -0.04 1.99 2.48 1oevA1 GLU 6 HG2 0.01 -0.07 -0.09 -0.04 2.34 2.16 1oevA1 GLU 6 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 1oevA1 PHE 7 H 0.32 0.47 -0.32 -0.55 8.34 8.25 1oevA1 PHE 7 HA -0.03 -0.03 0.33 -0.75 4.62 4.13 1oevA1 PHE 7 HB2 0.33 0.05 0.11 -0.04 3.15 3.61 1oevA1 PHE 7 HB3 0.15 0.09 0.23 -0.04 3.06 3.49 1oevA1 PHE 7 HD2 0.21 0.02 -0.06 -0.04 7.28 7.41 1oevA1 PHE 7 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 1oevA1 PHE 7 HZ 0.03 0.01 -0.04 -0.04 7.32 7.29 1oevA1 GLU 8 H 0.24 0.63 -0.08 -0.55 8.60 8.84 1oevA1 GLU 8 HA -0.01 -0.01 0.42 -0.75 4.29 3.93 1oevA1 GLU 8 HB2 0.09 0.10 0.18 -0.04 2.09 2.42 1oevA1 GLU 8 HB3 0.05 -0.02 0.02 -0.04 1.99 1.99 1oevA1 GLU 8 HG2 0.15 -0.04 0.05 -0.04 2.34 2.46 1oevA1 GLU 8 HG3 0.32 -0.00 0.08 -0.04 2.34 2.69 1oevA1 GLN 9 H -0.04 0.48 -0.36 -0.55 8.47 8.00 1oevA1 GLN 9 HA -0.08 0.02 0.42 -0.75 4.36 3.96 1oevA1 GLN 9 HB2 -0.04 0.18 0.15 -0.04 2.15 2.40 1oevA1 GLN 9 HB3 -0.11 0.07 0.11 -0.04 2.02 2.05 1oevA1 GLN 9 HG2 -0.07 -0.04 0.05 -0.04 2.40 2.30 1oevA1 GLN 9 HG3 -0.04 0.01 0.00 -0.04 2.39 2.31 1oevA1 GLN 9 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.81 1oevA1 GLN 9 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1oevA1 ILE 10 H -0.34 0.60 -0.07 -0.55 8.25 7.89 1oevA1 ILE 10 HA -0.46 0.01 0.40 -0.75 4.18 3.37 1oevA1 ILE 10 HB -1.30 0.14 0.11 -0.04 1.89 0.80 1oevA1 ILE 10 HG12 -0.55 -0.05 -0.03 -0.04 1.49 0.82 1oevA1 ILE 10 HG13 -0.41 0.14 0.06 -0.04 1.21 0.95 1oevA1 ILE 10 HG23 -2.01 -0.04 -0.22 -0.04 0.93 -1.39 1oevA1 ILE 10 HD13 -0.67 -0.02 -0.09 -0.04 0.88 0.05 1oevA1 ASP 11 H -0.37 0.57 -0.19 -0.55 8.40 7.86 1oevA1 ASP 11 HA 0.01 -0.06 0.44 -0.75 4.63 4.26 1oevA1 ASP 11 HB2 -0.24 0.14 0.20 -0.04 2.71 2.78 1oevA1 ASP 11 HB3 -0.06 0.04 0.03 -0.04 2.70 2.66 1oevA1 LYS 12 H -0.11 0.62 -0.00 -0.55 8.42 8.37 1oevA1 LYS 12 HA -0.04 0.02 0.37 -0.75 4.32 3.92 1oevA1 LYS 12 HB2 -0.04 0.03 0.15 -0.04 1.87 1.97 1oevA1 LYS 12 HB3 -0.06 0.05 0.13 -0.04 1.79 1.87 1oevA1 LYS 12 HG2 -0.03 0.01 -0.09 -0.04 1.46 1.30 1oevA1 LYS 12 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1oevA1 LYS 12 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1oevA1 LYS 12 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.62 1oevA1 LYS 12 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1oevA1 LYS 12 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 1oevA1 SER 13 H -0.14 0.44 -0.23 -0.55 8.46 7.99 1oevA1 SER 13 HA -0.06 0.12 0.62 -0.75 4.49 4.42 1oevA1 SER 13 HB2 -0.09 -0.06 0.11 -0.04 3.95 3.88 1oevA1 SER 13 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.86 1oevA1 GLY 14 H -0.10 0.38 -0.45 -0.55 8.43 7.71 1oevA1 GLY 14 HA2 -0.01 0.00 0.36 -0.51 4.01 3.86 1oevA1 GLY 14 HA3 -0.02 0.03 0.38 -0.51 4.01 3.89 1oevA1 SER 15 H -0.29 0.49 -0.04 -0.55 8.46 8.08 1oevA1 SER 15 HA -0.07 0.19 0.74 -0.75 4.49 4.59 1oevA1 SER 15 HB2 -0.15 -0.11 0.14 -0.04 3.95 3.79 1oevA1 SER 15 HB3 -0.12 0.15 -0.07 -0.04 3.93 3.85 1oevA1 TRP 16 H -0.02 0.23 -0.19 -0.55 7.97 7.45 1oevA1 TRP 16 HA -0.04 0.09 0.40 -0.75 4.62 4.31 1oevA1 TRP 16 HB2 -0.04 0.02 0.06 -0.04 3.23 3.23 1oevA1 TRP 16 HB3 -0.03 -0.02 -0.03 -0.04 3.23 3.11 1oevA1 TRP 16 HD1 -0.12 0.06 -0.04 -0.04 7.22 7.08 1oevA1 TRP 16 HE1 -0.38 0.06 -0.08 -0.04 10.20 9.76 1oevA1 TRP 16 HE3 -0.05 -0.05 0.02 -0.04 7.59 7.46 1oevA1 TRP 16 HZ2 -0.98 0.07 0.02 -0.04 7.44 6.51 1oevA1 TRP 16 HZ3 -0.45 0.00 -0.13 -0.04 7.13 6.51 1oevA1 TRP 16 HH2 -1.19 0.01 -0.02 -0.04 7.19 5.95 1oevA1 ALA 17 H 0.18 0.21 -0.10 -0.55 8.40 8.15 1oevA1 ALA 17 HA 0.22 -0.01 0.40 -0.75 4.34 4.19 1oevA1 ALA 17 HB3 0.10 0.05 0.07 -0.04 1.41 1.58 1oevA1 ALA 18 H 0.05 0.15 -0.31 -0.55 8.40 7.75 1oevA1 ALA 18 HA 0.04 0.09 0.44 -0.75 4.34 4.15 1oevA1 ALA 18 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1oevA1 ILE 19 H 0.03 0.53 -0.03 -0.55 8.25 8.23 1oevA1 ILE 19 HA 0.04 0.06 0.48 -0.75 4.18 4.01 1oevA1 ILE 19 HB 0.08 0.06 0.15 -0.04 1.89 2.14 1oevA1 ILE 19 HG12 -0.13 0.13 0.09 -0.04 1.49 1.54 1oevA1 ILE 19 HG13 -0.34 -0.06 -0.04 -0.04 1.21 0.72 1oevA1 ILE 19 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.91 1oevA1 ILE 19 HD13 -0.07 -0.00 -0.01 -0.04 0.88 0.75 1oevA1 TYR 20 H 0.28 0.49 -0.19 -0.55 8.29 8.32 1oevA1 TYR 20 HA 0.15 0.05 0.35 -0.75 4.56 4.35 1oevA1 TYR 20 HB2 0.19 -0.05 0.06 -0.04 3.06 3.22 1oevA1 TYR 20 HB3 0.13 0.06 0.12 -0.04 2.98 3.24 1oevA1 TYR 20 HD2 0.11 -0.00 -0.10 -0.04 7.15 7.11 1oevA1 TYR 20 HE2 0.06 0.16 -0.17 -0.04 6.85 6.86 1oevA1 GLN 21 H 0.11 0.49 -0.09 -0.55 8.47 8.44 1oevA1 GLN 21 HA -0.15 0.03 0.43 -0.75 4.36 3.91 1oevA1 GLN 21 HB2 0.05 0.00 0.14 -0.04 2.15 2.30 1oevA1 GLN 21 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1oevA1 GLN 21 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.33 1oevA1 GLN 21 HG3 -0.03 0.02 -0.13 -0.04 2.39 2.22 1oevA1 GLN 21 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.92 1oevA1 GLN 21 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.56 1oevA1 ASP 22 H 0.02 0.42 -0.31 -0.55 8.40 7.99 1oevA1 ASP 22 HA 0.06 0.05 0.49 -0.75 4.63 4.47 1oevA1 ASP 22 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 1oevA1 ASP 22 HB3 0.04 0.07 0.10 -0.04 2.70 2.87 1oevA1 ILE 23 H 0.01 0.38 -0.15 -0.55 8.25 7.94 1oevA1 ILE 23 HA 0.02 0.01 0.49 -0.75 4.18 3.95 1oevA1 ILE 23 HB -0.02 0.12 0.17 -0.04 1.89 2.11 1oevA1 ILE 23 HG12 0.09 -0.01 0.03 -0.04 1.49 1.56 1oevA1 ILE 23 HG13 0.09 0.04 0.07 -0.04 1.21 1.36 1oevA1 ILE 23 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.79 1oevA1 ILE 23 HD13 0.23 -0.04 -0.04 -0.04 0.88 0.99 1oevA1 ARG 24 H -0.23 0.48 -0.11 -0.55 8.46 8.05 1oevA1 ARG 24 HA -0.09 0.01 0.38 -0.75 4.34 3.88 1oevA1 ARG 24 HB2 -0.15 0.11 0.19 -0.04 1.90 2.01 1oevA1 ARG 24 HB3 -0.07 -0.02 -0.02 -0.04 1.80 1.65 1oevA1 ARG 24 HG2 -0.27 0.01 0.01 -0.04 1.67 1.38 1oevA1 ARG 24 HG3 -0.81 0.03 -0.04 -0.04 1.67 0.81 1oevA1 ARG 24 HD2 -0.10 -0.07 -0.03 -0.04 3.22 2.98 1oevA1 ARG 24 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 1oevA1 HIS 25 H 0.06 0.38 -0.29 -0.55 8.41 8.01 1oevA1 HIS 25 HA -0.04 0.03 0.44 -0.75 4.63 4.31 1oevA1 HIS 25 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.28 1oevA1 HIS 25 HB3 -0.03 0.05 0.14 -0.04 3.20 3.32 1oevA1 HIS 25 HD2 -0.02 0.01 0.06 -0.04 6.97 6.97 1oevA1 HIS 25 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 1oevA1 GLU 26 H -0.01 0.49 -0.06 -0.55 8.60 8.48 1oevA1 GLU 26 HA -0.17 0.01 0.47 -0.75 4.29 3.84 1oevA1 GLU 26 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1oevA1 GLU 26 HB3 -0.04 -0.09 0.07 -0.04 1.99 1.89 1oevA1 GLU 26 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1oevA1 GLU 26 HG3 0.01 0.26 0.06 -0.04 2.34 2.63 1oevA1 ALA 27 H -0.04 0.25 -0.46 -0.55 8.40 7.61 1oevA1 ALA 27 HA -0.01 -0.10 0.15 -0.75 4.34 3.63 1oevA1 ALA 27 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1oevA1 SER 28 H -0.01 0.05 0.07 -0.55 8.46 8.02 1oevA1 SER 28 HA -0.29 0.04 0.40 -0.75 4.49 3.88 1oevA1 SER 28 HB2 -0.03 0.13 -0.02 -0.04 3.95 3.98 1oevA1 SER 28 HB3 -0.66 -0.04 0.04 -0.04 3.93 3.22 1oevA1 ASP 29 H -0.64 0.18 0.13 -0.55 8.40 7.53 1oevA1 ASP 29 HA -0.15 0.12 0.75 -0.75 4.63 4.60 1oevA1 ASP 29 HB2 -0.12 0.15 -0.04 -0.04 2.71 2.65 1oevA1 ASP 29 HB3 -0.21 -0.06 0.16 -0.04 2.70 2.56 1oevA1 PHE 30 H -0.42 0.23 0.09 -0.55 8.34 7.69 1oevA1 PHE 30 HA -0.18 0.20 0.91 -0.75 4.62 4.79 1oevA1 PHE 30 HB2 -1.56 -0.01 0.03 -0.04 3.15 1.57 1oevA1 PHE 30 HB3 -0.22 -0.03 0.15 -0.04 3.06 2.91 1oevA1 PHE 30 HD2 -0.61 0.03 0.02 -0.04 7.28 6.67 1oevA1 PHE 30 HE2 -0.18 -0.00 0.06 -0.04 7.38 7.22 1oevA1 PHE 30 HZ -0.19 -0.02 0.03 -0.04 7.32 7.10 1oevA1 PRO 31 HA 0.12 0.13 0.55 -0.51 4.44 4.73 1oevA1 PRO 31 HB2 0.08 -0.10 0.04 -0.04 2.28 2.26 1oevA1 PRO 31 HB3 0.07 0.09 0.11 -0.04 2.02 2.25 1oevA1 PRO 31 HG2 0.10 -0.05 0.16 -0.04 2.03 2.20 1oevA1 PRO 31 HG3 0.08 0.10 0.12 -0.04 2.03 2.28 1oevA1 PRO 31 HD2 0.22 0.09 0.29 -0.04 3.68 4.24 1oevA1 PRO 31 HD3 0.14 0.21 0.21 -0.04 3.65 4.17 1oevA1 CYS 32 H 0.12 0.22 0.05 -0.55 8.50 8.35 1oevA1 CYS 32 HA 0.15 0.12 0.81 -0.75 4.58 4.89 1oevA1 CYS 32 HB2 0.09 0.01 0.09 -0.04 2.97 3.12 1oevA1 CYS 32 HB3 0.09 0.07 0.05 -0.04 2.97 3.14 1oevA1 ARG 33 H 0.07 0.16 -0.11 -0.55 8.46 8.03 1oevA1 ARG 33 HA 0.02 0.12 0.27 -0.75 4.34 4.00 1oevA1 ARG 33 HB2 0.04 -0.02 0.10 -0.04 1.90 1.99 1oevA1 ARG 33 HB3 0.02 0.07 -0.05 -0.04 1.80 1.79 1oevA1 ARG 33 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 1oevA1 ARG 33 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 1oevA1 ARG 33 HD2 0.03 0.04 0.00 -0.04 3.22 3.25 1oevA1 ARG 33 HD3 0.04 -0.09 0.01 -0.04 3.22 3.14 1oevA1 VAL 34 H 0.03 0.09 -0.06 -0.55 8.24 7.76 1oevA1 VAL 34 HA -0.05 0.07 0.47 -0.75 4.13 3.87 1oevA1 VAL 34 HB 0.09 0.04 0.04 -0.04 2.12 2.24 1oevA1 VAL 34 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1oevA1 VAL 34 HG23 0.04 0.00 0.03 -0.04 0.95 0.99 1oevA1 ALA 35 H -0.02 0.07 -0.33 -0.55 8.40 7.58 1oevA1 ALA 35 HA -0.89 0.04 0.27 -0.75 4.34 3.00 1oevA1 ALA 35 HB3 0.06 0.06 0.04 -0.04 1.41 1.52 1oevA1 LYS 36 H -0.08 0.19 -0.51 -0.55 8.42 7.47 1oevA1 LYS 36 HA -0.06 0.12 0.39 -0.75 4.32 4.02 1oevA1 LYS 36 HB2 -0.01 0.02 0.05 -0.04 1.87 1.88 1oevA1 LYS 36 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 1oevA1 LYS 36 HG2 0.00 0.02 -0.09 -0.04 1.46 1.35 1oevA1 LYS 36 HG3 0.02 -0.09 -0.04 -0.04 1.46 1.30 1oevA1 LYS 36 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 1oevA1 LYS 36 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1oevA1 LYS 36 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 1oevA1 LYS 36 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1oevA1 LEU 37 H -0.12 0.30 -0.28 -0.55 8.37 7.73 1oevA1 LEU 37 HA -0.04 0.05 0.52 -0.75 4.35 4.12 1oevA1 LEU 37 HB2 -0.12 0.13 0.13 -0.04 1.64 1.73 1oevA1 LEU 37 HB3 -0.06 -0.15 0.07 -0.04 1.64 1.46 1oevA1 LEU 37 HG -0.06 0.18 0.18 -0.04 1.64 1.90 1oevA1 LEU 37 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 1oevA1 LEU 37 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1oevA1 PRO 38 HA -0.03 0.12 0.48 -0.51 4.44 4.50 1oevA1 PRO 38 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.27 1oevA1 PRO 38 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1oevA1 PRO 38 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 1oevA1 PRO 38 HG3 -0.01 0.08 0.13 -0.04 2.03 2.19 1oevA1 PRO 38 HD2 -0.02 0.04 0.25 -0.04 3.68 3.90 1oevA1 PRO 38 HD3 -0.02 0.23 0.28 -0.04 3.65 4.10 1oevA1 LYS 39 H -0.03 0.11 -0.22 -0.55 8.42 7.73 1oevA1 LYS 39 HA -0.01 0.08 0.44 -0.75 4.32 4.08 1oevA1 LYS 39 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1oevA1 LYS 39 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1oevA1 LYS 39 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.33 1oevA1 LYS 39 HG3 -0.03 0.07 -0.21 -0.04 1.46 1.25 1oevA1 LYS 39 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1oevA1 LYS 39 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1oevA1 LYS 39 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1oevA1 LYS 39 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1oevA1 ASN 40 H -0.08 0.50 -0.46 -0.55 8.53 7.94 1oevA1 ASN 40 HA -0.01 0.09 0.69 -0.75 4.76 4.78 1oevA1 ASN 40 HB2 -0.32 0.30 -0.02 -0.04 2.88 2.80 1oevA1 ASN 40 HB3 -0.46 -0.05 0.06 -0.04 2.79 2.30 1oevA1 ASN 40 HD21 -0.13 -0.13 -0.05 -0.04 7.03 6.68 1oevA1 ASN 40 HD22 -0.39 0.54 0.04 -0.04 7.74 7.88 1oevA1 LYS 41 H -0.03 0.37 -0.26 -0.55 8.42 7.94 1oevA1 LYS 41 HA -0.02 0.13 0.32 -0.75 4.32 4.00 1oevA1 LYS 41 HB2 -0.02 0.10 0.16 -0.04 1.87 2.06 1oevA1 LYS 41 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 1oevA1 LYS 41 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.31 1oevA1 LYS 41 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1oevA1 LYS 41 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1oevA1 LYS 41 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1oevA1 LYS 41 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1oevA1 LYS 41 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1oevA1 ASN 42 H 0.01 0.14 -0.23 -0.55 8.53 7.90 1oevA1 ASN 42 HA 0.01 0.18 0.50 -0.75 4.76 4.69 1oevA1 ASN 42 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1oevA1 ASN 42 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 1oevA1 ASN 42 HD21 0.07 0.02 -0.12 -0.04 7.03 6.96 1oevA1 ASN 42 HD22 0.04 -0.07 -0.13 -0.04 7.74 7.54 1oevA1 ARG 43 H 0.06 0.44 -0.64 -0.55 8.46 7.77 1oevA1 ARG 43 HA 0.09 0.04 0.73 -0.75 4.34 4.45 1oevA1 ARG 43 HB2 0.28 0.19 0.02 -0.04 1.90 2.35 1oevA1 ARG 43 HB3 0.24 -0.08 0.09 -0.04 1.80 2.00 1oevA1 ARG 43 HG2 0.19 -0.04 -0.08 -0.04 1.67 1.71 1oevA1 ARG 43 HG3 0.12 -0.06 -0.13 -0.04 1.67 1.56 1oevA1 ARG 43 HD2 0.21 -0.04 -0.03 -0.04 3.22 3.31 1oevA1 ARG 43 HD3 0.15 0.20 0.01 -0.04 3.22 3.54 1oevA1 ASN 44 H 0.05 0.40 -0.19 -0.55 8.53 8.24 1oevA1 ASN 44 HA 0.06 0.08 0.94 -0.75 4.76 5.09 1oevA1 ASN 44 HB2 0.03 0.10 0.06 -0.04 2.88 3.03 1oevA1 ASN 44 HB3 0.05 0.05 -0.08 -0.04 2.79 2.77 1oevA1 ASN 44 HD21 -0.13 0.11 0.01 -0.04 7.03 6.98 1oevA1 ASN 44 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.59 1oevA1 ARG 45 H -0.05 0.16 0.16 -0.55 8.46 8.17 1oevA1 ARG 45 HA -0.19 0.09 0.51 -0.75 4.34 3.99 1oevA1 ARG 45 HB2 -0.20 0.06 0.09 -0.04 1.90 1.81 1oevA1 ARG 45 HB3 -0.29 -0.03 0.18 -0.04 1.80 1.62 1oevA1 ARG 45 HG2 -1.48 -0.08 -0.18 -0.04 1.67 -0.11 1oevA1 ARG 45 HG3 -0.42 -0.03 0.03 -0.04 1.67 1.20 1oevA1 ARG 45 HD2 -0.20 0.06 -0.02 -0.04 3.22 3.02 1oevA1 ARG 45 HD3 -0.29 -0.05 -0.00 -0.04 3.22 2.84 1oevA1 TYR 46 H 0.02 0.19 0.07 -0.55 8.29 8.03 1oevA1 TYR 46 HA 0.01 0.17 0.87 -0.75 4.56 4.85 1oevA1 TYR 46 HB2 -0.00 0.05 0.10 -0.04 3.06 3.17 1oevA1 TYR 46 HB3 0.00 -0.11 0.00 -0.04 2.98 2.83 1oevA1 TYR 46 HD2 -0.01 0.01 0.01 -0.04 7.15 7.13 1oevA1 TYR 46 HE2 -0.01 -0.01 -0.20 -0.04 6.85 6.58 1oevA1 ARG 47 H 0.12 0.17 0.12 -0.55 8.46 8.32 1oevA1 ARG 47 HA 0.05 0.18 0.34 -0.75 4.34 4.16 1oevA1 ARG 47 HB2 0.06 -0.05 0.12 -0.04 1.90 1.98 1oevA1 ARG 47 HB3 0.04 0.02 -0.06 -0.04 1.80 1.76 1oevA1 ARG 47 HG2 0.02 0.06 0.02 -0.04 1.67 1.74 1oevA1 ARG 47 HG3 0.03 0.04 0.00 -0.04 1.67 1.70 1oevA1 ARG 47 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 1oevA1 ARG 47 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1oevA1 ASP 48 H 0.09 -0.01 -0.25 -0.55 8.40 7.69 1oevA1 ASP 48 HA 0.04 0.23 0.72 -0.75 4.63 4.86 1oevA1 ASP 48 HB2 0.02 0.04 0.12 -0.04 2.71 2.84 1oevA1 ASP 48 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.68 1oevA1 VAL 49 H 0.09 0.34 -0.50 -0.55 8.24 7.63 1oevA1 VAL 49 HA 0.01 0.16 0.80 -0.75 4.13 4.35 1oevA1 VAL 49 HB 0.14 -0.05 0.14 -0.04 2.12 2.31 1oevA1 VAL 49 HG13 0.02 0.03 -0.17 -0.04 0.97 0.81 1oevA1 VAL 49 HG23 -0.03 -0.05 -0.23 -0.04 0.95 0.60 1oevA1 SER 50 H -0.02 0.22 -0.01 -0.55 8.46 8.10 1oevA1 SER 50 HA 0.06 0.22 0.88 -0.75 4.49 4.90 1oevA1 SER 50 HB2 0.03 -0.06 -0.10 -0.04 3.95 3.77 1oevA1 SER 50 HB3 0.06 0.04 -0.01 -0.04 3.93 3.97 1oevA1 PRO 51 HA -0.18 0.08 0.66 -0.51 4.44 4.48 1oevA1 PRO 51 HB2 0.00 0.18 -0.01 -0.04 2.28 2.41 1oevA1 PRO 51 HB3 -0.05 0.00 -0.04 -0.04 2.02 1.89 1oevA1 PRO 51 HG2 0.23 -0.05 0.10 -0.04 2.03 2.26 1oevA1 PRO 51 HG3 0.01 0.06 0.24 -0.04 2.03 2.29 1oevA1 PRO 51 HD2 0.19 0.06 0.22 -0.04 3.68 4.10 1oevA1 PRO 51 HD3 0.09 0.14 0.18 -0.04 3.65 4.03 1oevA1 PHE 52 H -0.38 0.18 0.11 -0.55 8.34 7.70 1oevA1 PHE 52 HA 0.03 0.13 0.42 -0.75 4.62 4.44 1oevA1 PHE 52 HB2 -0.33 0.03 0.04 -0.04 3.15 2.86 1oevA1 PHE 52 HB3 -0.16 -0.10 0.04 -0.04 3.06 2.81 1oevA1 PHE 52 HD2 0.03 0.09 -0.27 -0.04 7.28 7.09 1oevA1 PHE 52 HE2 0.13 0.14 -0.26 -0.04 7.38 7.35 1oevA1 PHE 52 HZ 0.09 0.14 -0.12 -0.04 7.32 7.38 1oevA1 ASP 53 H 0.17 0.60 0.38 -0.55 8.40 9.01 1oevA1 ASP 53 HA 0.09 0.09 0.48 -0.75 4.63 4.54 1oevA1 ASP 53 HB2 0.09 0.04 0.15 -0.04 2.71 2.94 1oevA1 ASP 53 HB3 0.07 0.05 0.05 -0.04 2.70 2.83 1oevA1 HIS 54 H -0.01 0.09 -0.08 -0.55 8.41 7.86 1oevA1 HIS 54 HA -0.00 0.07 0.28 -0.75 4.63 4.23 1oevA1 HIS 54 HB2 -0.12 0.03 0.12 -0.04 3.26 3.25 1oevA1 HIS 54 HB3 -0.16 -0.07 0.13 -0.04 3.20 3.06 1oevA1 HIS 54 HD2 -0.99 -0.09 0.07 -0.04 6.97 5.92 1oevA1 HIS 54 HE1 -0.31 0.01 -0.04 -0.04 7.75 7.37 1oevA1 SER 55 H -0.25 0.07 -0.38 -0.55 8.46 7.35 1oevA1 SER 55 HA 0.13 0.21 0.88 -0.75 4.49 4.95 1oevA1 SER 55 HB2 0.20 0.09 0.27 -0.04 3.95 4.47 1oevA1 SER 55 HB3 0.17 -0.04 0.06 -0.04 3.93 4.09 1oevA1 ARG 56 H 0.02 0.20 -0.18 -0.55 8.46 7.95 1oevA1 ARG 56 HA -0.01 0.14 0.60 -0.75 4.34 4.32 1oevA1 ARG 56 HB2 -0.00 0.05 0.20 -0.04 1.90 2.11 1oevA1 ARG 56 HB3 0.05 0.14 0.08 -0.04 1.80 2.03 1oevA1 ARG 56 HG2 0.05 0.10 0.04 -0.04 1.67 1.82 1oevA1 ARG 56 HG3 0.03 0.04 -0.37 -0.04 1.67 1.32 1oevA1 ARG 56 HD2 0.19 -0.01 -0.03 -0.04 3.22 3.33 1oevA1 ARG 56 HD3 0.12 -0.12 0.00 -0.04 3.22 3.18 1oevA1 ILE 57 H -0.07 0.44 0.23 -0.55 8.25 8.31 1oevA1 ILE 57 HA -0.03 0.10 0.68 -0.75 4.18 4.17 1oevA1 ILE 57 HB -0.12 -0.06 -0.00 -0.04 1.89 1.67 1oevA1 ILE 57 HG12 -0.05 -0.03 -0.32 -0.04 1.49 1.05 1oevA1 ILE 57 HG13 -0.08 -0.04 -0.20 -0.04 1.21 0.85 1oevA1 ILE 57 HG23 -0.11 -0.00 -0.25 -0.04 0.93 0.53 1oevA1 ILE 57 HD13 -0.04 0.03 -0.12 -0.04 0.88 0.71 1oevA1 LYS 58 H -0.01 0.18 0.12 -0.55 8.42 8.16 1oevA1 LYS 58 HA -0.03 0.25 0.94 -0.75 4.32 4.72 1oevA1 LYS 58 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 1oevA1 LYS 58 HB3 0.05 0.06 0.03 -0.04 1.79 1.89 1oevA1 LYS 58 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.35 1oevA1 LYS 58 HG3 0.03 0.12 -0.12 -0.04 1.46 1.45 1oevA1 LYS 58 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.69 1oevA1 LYS 58 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1oevA1 LYS 58 HE2 0.05 -0.07 -0.02 -0.04 2.99 2.91 1oevA1 LYS 58 HE3 0.05 0.12 -0.02 -0.04 2.99 3.10 1oevA1 LEU 59 H -0.08 0.51 0.15 -0.55 8.37 8.41 1oevA1 LEU 59 HA -0.17 0.05 0.52 -0.75 4.35 4.00 1oevA1 LEU 59 HB2 -0.09 -0.01 0.01 -0.04 1.64 1.51 1oevA1 LEU 59 HB3 -0.06 -0.03 -0.16 -0.04 1.64 1.35 1oevA1 LEU 59 HG -0.08 -0.05 -0.09 -0.04 1.64 1.37 1oevA1 LEU 59 HD13 -0.12 0.02 -0.17 -0.04 0.93 0.61 1oevA1 LEU 59 HD23 -0.27 -0.01 -0.35 -0.04 0.89 0.22 1oevA1 HIS 60 H -0.10 0.15 0.01 -0.55 8.41 7.92 1oevA1 HIS 60 HA 0.02 0.15 0.58 -0.75 4.63 4.62 1oevA1 HIS 60 HB2 0.06 -0.02 0.20 -0.04 3.26 3.46 1oevA1 HIS 60 HB3 0.04 -0.02 0.08 -0.04 3.20 3.26 1oevA1 HIS 60 HD2 0.02 0.04 -0.27 -0.04 6.97 6.71 1oevA1 HIS 60 HE1 0.03 0.12 0.02 -0.04 7.75 7.87 1oevA1 GLN 61 H 0.08 0.54 -0.11 -0.55 8.47 8.43 1oevA1 GLN 61 HA 0.06 0.08 0.43 -0.75 4.36 4.17 1oevA1 GLN 61 HB2 0.03 -0.19 -0.06 -0.04 2.15 1.89 1oevA1 GLN 61 HB3 0.05 0.14 0.05 -0.04 2.02 2.22 1oevA1 GLN 61 HG2 0.02 -0.05 -0.55 -0.04 2.40 1.78 1oevA1 GLN 61 HG3 -0.00 0.07 -0.30 -0.04 2.39 2.12 1oevA1 GLN 61 HE21 0.06 -0.04 -0.09 -0.04 6.97 6.85 1oevA1 GLN 61 HE22 0.01 -0.03 -0.13 -0.04 7.69 7.49 1oevA1 GLU 62 H 0.03 0.15 0.07 -0.55 8.60 8.32 1oevA1 GLU 62 HA 0.03 0.14 0.35 -0.75 4.29 4.06 1oevA1 GLU 62 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1oevA1 GLU 62 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1oevA1 GLU 62 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 1oevA1 GLU 62 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1oevA1 ASP 63 H 0.02 -0.01 -0.25 -0.55 8.40 7.62 1oevA1 ASP 63 HA 0.02 0.08 0.32 -0.75 4.63 4.30 1oevA1 ASP 63 HB2 0.02 -0.03 0.07 -0.04 2.71 2.74 1oevA1 ASP 63 HB3 0.02 -0.06 0.10 -0.04 2.70 2.73 1oevA1 ASN 64 H 0.01 0.17 -0.08 -0.55 8.53 8.07 1oevA1 ASN 64 HA 0.02 0.16 0.71 -0.75 4.76 4.89 1oevA1 ASN 64 HB2 0.02 0.03 -0.16 -0.04 2.88 2.73 1oevA1 ASN 64 HB3 -0.02 0.00 0.08 -0.04 2.79 2.82 1oevA1 ASN 64 HD21 0.03 0.01 -0.15 -0.04 7.03 6.88 1oevA1 ASN 64 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 1oevA1 ASP 65 H 0.03 0.19 0.03 -0.55 8.40 8.10 1oevA1 ASP 65 HA -0.02 0.12 0.60 -0.75 4.63 4.57 1oevA1 ASP 65 HB2 0.03 0.21 0.24 -0.04 2.71 3.14 1oevA1 ASP 65 HB3 0.03 0.12 0.07 -0.04 2.70 2.88 1oevA1 TYR 66 H 0.06 0.03 -0.42 -0.55 8.29 7.41 1oevA1 TYR 66 HA -0.05 0.19 0.49 -0.75 4.56 4.43 1oevA1 TYR 66 HB2 -0.03 -0.05 -0.05 -0.04 3.06 2.89 1oevA1 TYR 66 HB3 -0.05 -0.03 -0.00 -0.04 2.98 2.85 1oevA1 TYR 66 HD2 -0.02 -0.05 -0.18 -0.04 7.15 6.86 1oevA1 TYR 66 HE2 -0.01 0.01 -0.16 -0.04 6.85 6.65 1oevA1 ILE 67 H -0.62 0.44 0.30 -0.55 8.25 7.81 1oevA1 ILE 67 HA -0.44 0.08 0.47 -0.75 4.18 3.54 1oevA1 ILE 67 HB -0.21 0.00 -0.09 -0.04 1.89 1.55 1oevA1 ILE 67 HG12 -0.18 0.06 -0.37 -0.04 1.49 0.96 1oevA1 ILE 67 HG13 -0.12 -0.04 0.03 -0.04 1.21 1.04 1oevA1 ILE 67 HG23 -0.22 0.02 -0.11 -0.04 0.93 0.58 1oevA1 ILE 67 HD13 -0.10 -0.02 -0.23 -0.04 0.88 0.49 1oevA1 ASN 68 H -0.28 0.22 0.10 -0.55 8.53 8.03 1oevA1 ASN 68 HA -0.19 0.09 0.71 -0.75 4.76 4.62 1oevA1 ASN 68 HB2 0.06 0.09 0.19 -0.04 2.88 3.19 1oevA1 ASN 68 HB3 -0.04 -0.06 0.33 -0.04 2.79 2.98 1oevA1 ASN 68 HD21 0.07 0.57 0.26 -0.04 7.03 7.88 1oevA1 ASN 68 HD22 0.11 -0.07 0.18 -0.04 7.74 7.92 1oevA1 ALA 69 H -0.17 0.47 0.30 -0.55 8.40 8.45 1oevA1 ALA 69 HA -0.07 0.27 0.75 -0.75 4.34 4.55 1oevA1 ALA 69 HB3 -0.12 0.01 -0.15 -0.04 1.41 1.11 1oevA1 SER 70 H -0.03 0.62 0.34 -0.55 8.46 8.84 1oevA1 SER 70 HA -0.01 0.24 0.97 -0.75 4.49 4.93 1oevA1 SER 70 HB2 0.01 -0.10 0.02 -0.04 3.95 3.84 1oevA1 SER 70 HB3 0.03 0.28 0.03 -0.04 3.93 4.23 1oevA1 LEU 71 H 0.03 0.73 0.27 -0.55 8.37 8.85 1oevA1 LEU 71 HA -0.00 0.20 0.97 -0.75 4.35 4.76 1oevA1 LEU 71 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1oevA1 LEU 71 HB3 0.03 0.05 0.21 -0.04 1.64 1.89 1oevA1 LEU 71 HG -0.08 -0.08 -0.35 -0.04 1.64 1.09 1oevA1 LEU 71 HD13 -0.04 0.04 -0.13 -0.04 0.93 0.76 1oevA1 LEU 71 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 1oevA1 ILE 72 H 0.02 0.65 0.31 -0.55 8.25 8.68 1oevA1 ILE 72 HA -0.34 0.11 0.79 -0.75 4.18 3.98 1oevA1 ILE 72 HB 0.14 -0.01 0.20 -0.04 1.89 2.18 1oevA1 ILE 72 HG12 0.07 -0.07 -0.06 -0.04 1.49 1.39 1oevA1 ILE 72 HG13 0.18 0.07 -0.03 -0.04 1.21 1.39 1oevA1 ILE 72 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1oevA1 ILE 72 HD13 0.07 -0.02 -0.25 -0.04 0.88 0.65 1oevA1 LYS 73 H -1.38 0.24 0.06 -0.55 8.42 6.78 1oevA1 LYS 73 HA -0.21 0.17 0.88 -0.75 4.32 4.40 1oevA1 LYS 73 HB2 -0.20 0.05 -0.09 -0.04 1.87 1.58 1oevA1 LYS 73 HB3 -0.30 -0.02 0.14 -0.04 1.79 1.57 1oevA1 LYS 73 HG2 -0.08 -0.07 -0.23 -0.04 1.46 1.04 1oevA1 LYS 73 HG3 -0.10 0.06 -0.09 -0.04 1.46 1.28 1oevA1 LYS 73 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.60 1oevA1 LYS 73 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1oevA1 LYS 73 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.80 1oevA1 LYS 73 HE3 -0.04 0.05 -0.08 -0.04 2.99 2.89 1oevA1 MET 74 H -0.11 0.80 0.27 -0.55 8.47 8.88 1oevA1 MET 74 HA 0.00 0.07 0.83 -0.75 4.52 4.66 1oevA1 MET 74 HB2 0.02 0.07 0.18 -0.04 2.15 2.38 1oevA1 MET 74 HB3 0.05 -0.14 0.01 -0.04 2.03 1.91 1oevA1 MET 74 HG2 0.12 0.10 -0.18 -0.04 2.63 2.63 1oevA1 MET 74 HG3 0.19 -0.03 -0.09 -0.04 2.56 2.59 1oevA1 MET 74 HE3 0.11 -0.01 -0.04 -0.04 2.10 2.11 1oevA1 GLU 75 H 0.03 0.21 0.12 -0.55 8.60 8.42 1oevA1 GLU 75 HA -0.01 0.13 0.20 -0.75 4.29 3.86 1oevA1 GLU 75 HB2 0.04 0.08 0.11 -0.04 2.09 2.28 1oevA1 GLU 75 HB3 0.04 -0.10 0.16 -0.04 1.99 2.04 1oevA1 GLU 75 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 1oevA1 GLU 75 HG3 0.01 0.04 -0.00 -0.04 2.34 2.34 1oevA1 GLU 76 H 0.03 0.05 0.02 -0.55 8.60 8.15 1oevA1 GLU 76 HA 0.01 0.12 0.35 -0.75 4.29 4.01 1oevA1 GLU 76 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 1oevA1 GLU 76 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 1oevA1 GLU 76 HG2 0.01 0.08 -0.16 -0.04 2.34 2.23 1oevA1 GLU 76 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1oevA1 ALA 77 H 0.01 -0.04 -0.28 -0.55 8.40 7.55 1oevA1 ALA 77 HA -0.00 0.11 0.37 -0.75 4.34 4.07 1oevA1 ALA 77 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 1oevA1 GLN 78 H -0.02 0.16 -0.59 -0.55 8.47 7.48 1oevA1 GLN 78 HA -0.05 0.02 0.28 -0.75 4.36 3.86 1oevA1 GLN 78 HB2 -0.03 0.10 -0.10 -0.04 2.15 2.08 1oevA1 GLN 78 HB3 -0.04 -0.06 0.20 -0.04 2.02 2.08 1oevA1 GLN 78 HG2 -0.02 0.18 -0.04 -0.04 2.40 2.48 1oevA1 GLN 78 HG3 -0.02 -0.08 -0.01 -0.04 2.39 2.23 1oevA1 GLN 78 HE21 -0.02 -0.15 0.02 -0.04 6.97 6.77 1oevA1 GLN 78 HE22 -0.02 0.70 0.21 -0.04 7.69 8.55 1oevA1 ARG 79 H -0.08 0.26 -0.05 -0.55 8.46 8.03 1oevA1 ARG 79 HA -0.21 0.26 0.76 -0.75 4.34 4.39 1oevA1 ARG 79 HB2 -0.11 -0.15 -0.06 -0.04 1.90 1.54 1oevA1 ARG 79 HB3 -0.66 -0.02 -0.14 -0.04 1.80 0.95 1oevA1 ARG 79 HG2 -0.11 0.23 -0.23 -0.04 1.67 1.52 1oevA1 ARG 79 HG3 -0.05 -0.10 -0.13 -0.04 1.67 1.34 1oevA1 ARG 79 HD2 -0.38 -0.05 0.01 -0.04 3.22 2.76 1oevA1 ARG 79 HD3 -0.16 0.29 0.11 -0.04 3.22 3.43 1oevA1 SER 80 H -0.32 0.35 0.14 -0.55 8.46 8.08 1oevA1 SER 80 HA -0.22 0.23 1.00 -0.75 4.49 4.74 1oevA1 SER 80 HB2 -0.14 0.06 0.02 -0.04 3.95 3.85 1oevA1 SER 80 HB3 -0.11 0.03 -0.08 -0.04 3.93 3.72 1oevA1 TYR 81 H 0.03 0.61 0.32 -0.55 8.29 8.70 1oevA1 TYR 81 HA -0.01 0.21 0.84 -0.75 4.56 4.85 1oevA1 TYR 81 HB2 0.01 -0.08 -0.04 -0.04 3.06 2.90 1oevA1 TYR 81 HB3 0.04 0.04 -0.01 -0.04 2.98 3.01 1oevA1 TYR 81 HD2 0.04 0.04 -0.09 -0.04 7.15 7.10 1oevA1 TYR 81 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 1oevA1 ILE 82 H 0.06 0.82 0.22 -0.55 8.25 8.80 1oevA1 ILE 82 HA 0.01 0.31 0.97 -0.75 4.18 4.72 1oevA1 ILE 82 HB -0.04 0.04 0.07 -0.04 1.89 1.92 1oevA1 ILE 82 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.27 1oevA1 ILE 82 HG13 -0.03 -0.04 -0.23 -0.04 1.21 0.87 1oevA1 ILE 82 HG23 -0.07 -0.03 -0.25 -0.04 0.93 0.54 1oevA1 ILE 82 HD13 -0.07 0.03 -0.13 -0.04 0.88 0.66 1oevA1 LEU 83 H 0.02 0.60 0.28 -0.55 8.37 8.71 1oevA1 LEU 83 HA 0.02 0.30 1.06 -0.75 4.35 4.97 1oevA1 LEU 83 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 1oevA1 LEU 83 HB3 0.00 0.17 0.00 -0.04 1.64 1.78 1oevA1 LEU 83 HG 0.00 -0.06 -0.08 -0.04 1.64 1.46 1oevA1 LEU 83 HD13 0.02 0.02 -0.38 -0.04 0.93 0.55 1oevA1 LEU 83 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.61 1oevA1 THR 84 H 0.04 0.55 0.37 -0.55 8.28 8.69 1oevA1 THR 84 HA -0.02 0.18 0.92 -0.75 4.39 4.71 1oevA1 THR 84 HB -0.04 -0.09 -0.26 -0.04 4.32 3.88 1oevA1 THR 84 HG23 0.09 0.04 -0.21 -0.04 1.22 1.09 1oevA1 GLN 85 H -0.03 0.37 0.19 -0.55 8.47 8.45 1oevA1 GLN 85 HA 0.02 -0.08 0.35 -0.75 4.36 3.90 1oevA1 GLN 85 HB2 -0.00 0.13 0.23 -0.04 2.15 2.47 1oevA1 GLN 85 HB3 0.01 0.01 0.18 -0.04 2.02 2.18 1oevA1 GLN 85 HG2 -0.06 0.01 0.11 -0.04 2.40 2.43 1oevA1 GLN 85 HG3 -0.10 0.18 -0.37 -0.04 2.39 2.07 1oevA1 GLN 85 HE21 -0.01 0.18 -0.06 -0.04 6.97 7.05 1oevA1 GLN 85 HE22 -0.05 -0.13 -0.00 -0.04 7.69 7.47 1oevA1 GLY 86 H -0.02 0.34 0.08 -0.55 8.43 8.29 1oevA1 GLY 86 HA2 -0.70 0.02 0.48 -0.51 4.01 3.29 1oevA1 GLY 86 HA3 -0.14 0.07 0.35 -0.51 4.01 3.79 1oevA1 PRO 87 HA -0.25 0.05 0.35 -0.51 4.44 4.09 1oevA1 PRO 87 HB2 -0.30 -0.06 -0.10 -0.04 2.28 1.78 1oevA1 PRO 87 HB3 -0.38 -0.01 -0.11 -0.04 2.02 1.48 1oevA1 PRO 87 HG2 -2.01 -0.00 0.00 -0.04 2.03 -0.02 1oevA1 PRO 87 HG3 -1.53 0.09 0.04 -0.04 2.03 0.59 1oevA1 PRO 87 HD2 -0.90 0.04 0.15 -0.04 3.68 2.93 1oevA1 PRO 87 HD3 -1.28 0.23 0.18 -0.04 3.65 2.74 1oevA1 LEU 88 H -0.10 0.08 0.11 -0.55 8.37 7.90 1oevA1 LEU 88 HA -0.06 0.22 0.69 -0.75 4.35 4.43 1oevA1 LEU 88 HB2 -0.04 -0.08 0.05 -0.04 1.64 1.53 1oevA1 LEU 88 HB3 -0.04 0.01 0.08 -0.04 1.64 1.65 1oevA1 LEU 88 HG -0.09 0.09 -0.14 -0.04 1.64 1.46 1oevA1 LEU 88 HD13 -0.03 0.04 -0.37 -0.04 0.93 0.52 1oevA1 LEU 88 HD23 -0.10 0.00 -0.05 -0.04 0.89 0.71 1oevA1 PRO 89 HA 0.01 0.05 0.39 -0.51 4.44 4.38 1oevA1 PRO 89 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1oevA1 PRO 89 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 1oevA1 PRO 89 HG2 -0.02 0.09 0.08 -0.04 2.03 2.13 1oevA1 PRO 89 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1oevA1 PRO 89 HD2 -0.03 0.17 0.19 -0.04 3.68 3.97 1oevA1 PRO 89 HD3 -0.03 0.17 0.14 -0.04 3.65 3.89 1oevA1 ASN 90 H -0.02 0.15 -0.33 -0.55 8.53 7.78 1oevA1 ASN 90 HA -0.03 0.18 0.86 -0.75 4.76 5.01 1oevA1 ASN 90 HB2 -0.00 0.12 0.03 -0.04 2.88 2.98 1oevA1 ASN 90 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 1oevA1 ASN 90 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 1oevA1 ASN 90 HD22 0.00 0.08 0.00 -0.04 7.74 7.79 1oevA1 THR 91 H -0.07 0.50 -0.21 -0.55 8.28 7.95 1oevA1 THR 91 HA -0.44 0.19 0.97 -0.75 4.39 4.35 1oevA1 THR 91 HB 0.10 0.02 0.22 -0.04 4.32 4.61 1oevA1 THR 91 HG23 0.08 0.04 -0.12 -0.04 1.22 1.19 1oevA1 CYS 92 H -0.06 0.26 -0.09 -0.55 8.50 8.07 1oevA1 CYS 92 HA -0.16 0.13 0.53 -0.75 4.58 4.33 1oevA1 CYS 92 HB2 0.23 -0.01 0.03 -0.04 2.97 3.18 1oevA1 CYS 92 HB3 0.20 0.08 -0.05 -0.04 2.97 3.16 1oevA1 GLY 93 H -0.07 0.13 -0.12 -0.55 8.43 7.83 1oevA1 GLY 93 HA2 -0.27 0.11 0.42 -0.51 4.01 3.75 1oevA1 GLY 93 HA3 0.00 -0.01 0.20 -0.51 4.01 3.69 1oevA1 HIS 94 H -0.27 0.07 -0.41 -0.55 8.41 7.26 1oevA1 HIS 94 HA -0.03 0.08 0.37 -0.75 4.63 4.30 1oevA1 HIS 94 HB2 -0.05 0.12 0.09 -0.04 3.26 3.39 1oevA1 HIS 94 HB3 -0.07 0.07 -0.04 -0.04 3.20 3.12 1oevA1 HIS 94 HD2 -0.01 0.01 0.10 -0.04 6.97 7.03 1oevA1 HIS 94 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 1oevA1 PHE 95 H 0.02 0.48 -0.17 -0.55 8.34 8.11 1oevA1 PHE 95 HA -0.27 0.05 0.34 -0.75 4.62 3.99 1oevA1 PHE 95 HB2 -0.42 0.06 0.14 -0.04 3.15 2.89 1oevA1 PHE 95 HB3 -0.60 0.10 0.17 -0.04 3.06 2.69 1oevA1 PHE 95 HD2 -1.35 0.04 -0.15 -0.04 7.28 5.78 1oevA1 PHE 95 HE2 -1.05 0.02 -0.16 -0.04 7.38 6.15 1oevA1 PHE 95 HZ -0.35 -0.01 -0.15 -0.04 7.32 6.77 1oevA1 TRP 96 H -0.02 0.38 -0.34 -0.55 7.97 7.44 1oevA1 TRP 96 HA -0.07 0.06 0.29 -0.75 4.62 4.16 1oevA1 TRP 96 HB2 -0.31 0.02 0.03 -0.04 3.23 2.93 1oevA1 TRP 96 HB3 0.01 -0.02 -0.06 -0.04 3.23 3.11 1oevA1 TRP 96 HD1 -0.99 -0.00 -0.09 -0.04 7.22 6.09 1oevA1 TRP 96 HE1 0.41 0.40 0.03 -0.04 10.20 11.00 1oevA1 TRP 96 HE3 0.12 -0.02 -0.07 -0.04 7.59 7.58 1oevA1 TRP 96 HZ2 0.47 -0.03 -0.19 -0.04 7.44 7.65 1oevA1 TRP 96 HZ3 0.18 0.04 -0.18 -0.04 7.13 7.13 1oevA1 TRP 96 HH2 0.28 -0.01 -0.18 -0.04 7.19 7.23 1oevA1 GLU 97 H 0.08 0.39 -0.28 -0.55 8.60 8.24 1oevA1 GLU 97 HA 0.15 0.03 0.50 -0.75 4.29 4.21 1oevA1 GLU 97 HB2 0.08 0.03 0.11 -0.04 2.09 2.27 1oevA1 GLU 97 HB3 0.04 0.12 0.14 -0.04 1.99 2.24 1oevA1 GLU 97 HG2 0.02 -0.04 -0.17 -0.04 2.34 2.12 1oevA1 GLU 97 HG3 0.06 0.03 0.04 -0.04 2.34 2.43 1oevA1 MET 98 H -0.10 0.64 -0.17 -0.55 8.47 8.29 1oevA1 MET 98 HA -0.12 0.01 0.37 -0.75 4.52 4.03 1oevA1 MET 98 HB2 -0.18 -0.02 -0.03 -0.04 2.15 1.87 1oevA1 MET 98 HB3 -0.34 0.16 0.09 -0.04 2.03 1.90 1oevA1 MET 98 HG2 -0.23 0.03 -0.37 -0.04 2.63 2.02 1oevA1 MET 98 HG3 -0.16 -0.02 -0.13 -0.04 2.56 2.21 1oevA1 MET 98 HE3 -0.35 -0.00 -0.12 -0.04 2.10 1.59 1oevA1 VAL 99 H -0.26 0.47 -0.17 -0.55 8.24 7.73 1oevA1 VAL 99 HA -0.12 0.02 0.29 -0.75 4.13 3.57 1oevA1 VAL 99 HB 0.21 0.07 0.07 -0.04 2.12 2.43 1oevA1 VAL 99 HG13 0.30 -0.01 -0.26 -0.04 0.97 0.96 1oevA1 VAL 99 HG23 -0.66 0.04 -0.06 -0.04 0.95 0.23 1oevA1 TRP 100 H 0.30 0.45 -0.35 -0.55 7.97 7.82 1oevA1 TRP 100 HA 0.06 0.05 0.38 -0.75 4.62 4.36 1oevA1 TRP 100 HB2 0.09 -0.01 0.06 -0.04 3.23 3.33 1oevA1 TRP 100 HB3 0.04 0.08 0.19 -0.04 3.23 3.50 1oevA1 TRP 100 HD1 0.05 0.03 -0.19 -0.04 7.22 7.06 1oevA1 TRP 100 HE1 0.05 -0.03 -0.04 -0.04 10.20 10.14 1oevA1 TRP 100 HE3 0.07 0.01 -0.13 -0.04 7.59 7.50 1oevA1 TRP 100 HZ2 0.04 -0.03 -0.03 -0.04 7.44 7.37 1oevA1 TRP 100 HZ3 0.04 0.18 -0.13 -0.04 7.13 7.18 1oevA1 TRP 100 HH2 0.03 -0.05 -0.38 -0.04 7.19 6.75 1oevA1 GLU 101 H 0.18 0.70 0.05 -0.55 8.60 8.97 1oevA1 GLU 101 HA 0.13 -0.00 0.30 -0.75 4.29 3.96 1oevA1 GLU 101 HB2 -0.15 0.05 0.11 -0.04 2.09 2.07 1oevA1 GLU 101 HB3 -0.23 -0.03 0.06 -0.04 1.99 1.76 1oevA1 GLU 101 HG2 0.28 -0.04 0.07 -0.04 2.34 2.61 1oevA1 GLU 101 HG3 0.26 0.03 0.10 -0.04 2.34 2.70 1oevA1 GLN 102 H -0.05 0.53 -0.32 -0.55 8.47 8.09 1oevA1 GLN 102 HA -0.03 0.10 0.66 -0.75 4.36 4.33 1oevA1 GLN 102 HB2 -0.08 0.05 -0.02 -0.04 2.15 2.06 1oevA1 GLN 102 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.96 1oevA1 GLN 102 HG2 -0.11 0.05 -0.03 -0.04 2.40 2.27 1oevA1 GLN 102 HG3 -0.09 -0.09 -0.09 -0.04 2.39 2.08 1oevA1 GLN 102 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.85 1oevA1 GLN 102 HE22 -0.17 -0.02 -0.13 -0.04 7.69 7.32 1oevA1 LYS 103 H -0.13 0.35 -0.39 -0.55 8.42 7.70 1oevA1 LYS 103 HA -0.21 0.09 0.31 -0.75 4.32 3.75 1oevA1 LYS 103 HB2 -0.07 0.13 -0.09 -0.04 1.87 1.81 1oevA1 LYS 103 HB3 -0.09 -0.08 0.19 -0.04 1.79 1.77 1oevA1 LYS 103 HG2 -0.24 0.01 0.00 -0.04 1.46 1.19 1oevA1 LYS 103 HG3 -0.11 0.10 -0.29 -0.04 1.46 1.12 1oevA1 LYS 103 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.52 1oevA1 LYS 103 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 1oevA1 LYS 103 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1oevA1 LYS 103 HE3 -0.13 -0.03 -0.00 -0.04 2.99 2.79 1oevA1 SER 104 H -0.06 0.19 -0.22 -0.55 8.46 7.83 1oevA1 SER 104 HA -0.01 0.13 0.27 -0.75 4.49 4.13 1oevA1 SER 104 HB2 -0.02 -0.11 0.01 -0.04 3.95 3.79 1oevA1 SER 104 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 1oevA1 ARG 105 H -0.03 0.20 0.18 -0.55 8.46 8.26 1oevA1 ARG 105 HA -0.04 0.20 0.86 -0.75 4.34 4.61 1oevA1 ARG 105 HB2 -0.51 0.07 0.09 -0.04 1.90 1.51 1oevA1 ARG 105 HB3 -0.33 0.08 0.17 -0.04 1.80 1.68 1oevA1 ARG 105 HG2 -0.68 0.05 -0.12 -0.04 1.67 0.88 1oevA1 ARG 105 HG3 -0.16 -0.12 -0.22 -0.04 1.67 1.13 1oevA1 ARG 105 HD2 -0.07 -0.01 0.20 -0.04 3.22 3.30 1oevA1 ARG 105 HD3 -0.20 0.04 0.10 -0.04 3.22 3.11 1oevA1 GLY 106 H 0.01 0.15 0.20 -0.55 8.43 8.25 1oevA1 GLY 106 HA2 0.15 0.36 1.08 -0.51 4.01 5.09 1oevA1 GLY 106 HA3 0.10 -0.04 0.32 -0.51 4.01 3.88 1oevA1 VAL 107 H 0.20 0.71 0.41 -0.55 8.24 9.01 1oevA1 VAL 107 HA 0.10 0.27 0.87 -0.75 4.13 4.62 1oevA1 VAL 107 HB 0.42 -0.06 0.09 -0.04 2.12 2.54 1oevA1 VAL 107 HG13 0.40 -0.02 -0.23 -0.04 0.97 1.08 1oevA1 VAL 107 HG23 0.17 0.00 -0.19 -0.04 0.95 0.89 1oevA1 VAL 108 H -0.01 0.92 0.39 -0.55 8.24 8.99 1oevA1 VAL 108 HA -0.02 0.28 1.06 -0.75 4.13 4.69 1oevA1 VAL 108 HB -0.28 -0.02 0.16 -0.04 2.12 1.94 1oevA1 VAL 108 HG13 -0.52 -0.03 -0.14 -0.04 0.97 0.24 1oevA1 VAL 108 HG23 -0.23 -0.00 -0.14 -0.04 0.95 0.54 1oevA1 MET 109 H -0.16 0.74 0.39 -0.55 8.47 8.89 1oevA1 MET 109 HA -0.74 0.18 0.94 -0.75 4.52 4.15 1oevA1 MET 109 HB2 -0.20 0.01 -0.09 -0.04 2.15 1.84 1oevA1 MET 109 HB3 -0.55 -0.01 0.11 -0.04 2.03 1.53 1oevA1 MET 109 HG2 -0.37 0.11 -0.14 -0.04 2.63 2.20 1oevA1 MET 109 HG3 -0.26 -0.06 0.00 -0.04 2.56 2.20 1oevA1 MET 109 HE3 0.29 -0.00 -0.17 -0.04 2.10 2.17 1oevA1 LEU 110 H -0.32 0.47 0.24 -0.55 8.37 8.22 1oevA1 LEU 110 HA 0.03 0.18 0.91 -0.75 4.35 4.71 1oevA1 LEU 110 HB2 -0.20 -0.05 0.00 -0.04 1.64 1.35 1oevA1 LEU 110 HB3 -0.15 -0.06 0.11 -0.04 1.64 1.50 1oevA1 LEU 110 HG -0.19 0.07 -0.32 -0.04 1.64 1.15 1oevA1 LEU 110 HD13 -0.07 -0.04 -0.30 -0.04 0.93 0.48 1oevA1 LEU 110 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1oevA1 ASN 111 H -0.03 0.12 0.00 -0.55 8.53 8.08 1oevA1 ASN 111 HA 0.05 0.17 0.82 -0.75 4.76 5.05 1oevA1 ASN 111 HB2 0.04 0.07 0.11 -0.04 2.88 3.06 1oevA1 ASN 111 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.67 1oevA1 ASN 111 HD21 0.20 -0.07 -0.36 -0.04 7.03 6.76 1oevA1 ASN 111 HD22 0.12 0.48 -0.33 -0.04 7.74 7.97 1oevA1 ARG 112 H 0.11 0.14 0.07 -0.55 8.46 8.22 1oevA1 ARG 112 HA 0.33 0.15 0.76 -0.75 4.34 4.83 1oevA1 ARG 112 HB2 0.08 0.07 0.01 -0.04 1.90 2.03 1oevA1 ARG 112 HB3 0.11 -0.08 0.10 -0.04 1.80 1.89 1oevA1 ARG 112 HG2 0.07 -0.00 0.03 -0.04 1.67 1.73 1oevA1 ARG 112 HG3 0.09 -0.03 -0.11 -0.04 1.67 1.58 1oevA1 ARG 112 HD2 0.03 -0.06 0.06 -0.04 3.22 3.21 1oevA1 ARG 112 HD3 0.00 0.24 0.07 -0.04 3.22 3.49 1oevA1 VAL 113 H 0.22 0.15 0.08 -0.55 8.24 8.14 1oevA1 VAL 113 HA 0.14 0.07 0.32 -0.75 4.13 3.91 1oevA1 VAL 113 HB 0.08 -0.04 0.10 -0.04 2.12 2.22 1oevA1 VAL 113 HG13 0.00 0.07 -0.11 -0.04 0.97 0.89 1oevA1 VAL 113 HG23 0.13 0.03 -0.06 -0.04 0.95 1.00 1oevA1 MET 114 H 0.07 0.10 -0.14 -0.55 8.47 7.95 1oevA1 MET 114 HA 0.03 0.38 0.99 -0.75 4.52 5.17 1oevA1 MET 114 HB2 0.02 0.01 -0.14 -0.04 2.15 2.00 1oevA1 MET 114 HB3 0.03 -0.05 0.03 -0.04 2.03 2.00 1oevA1 MET 114 HG2 0.02 -0.14 -0.35 -0.04 2.63 2.11 1oevA1 MET 114 HG3 0.01 0.15 -0.28 -0.04 2.56 2.41 1oevA1 MET 114 HE3 0.00 -0.00 -0.25 -0.04 2.10 1.81 1oevA1 GLU 115 H 0.02 0.65 0.21 -0.55 8.60 8.94 1oevA1 GLU 115 HA 0.01 0.08 0.63 -0.75 4.29 4.25 1oevA1 GLU 115 HB2 -0.01 0.05 0.04 -0.04 2.09 2.12 1oevA1 GLU 115 HB3 -0.04 -0.02 0.08 -0.04 1.99 1.97 1oevA1 GLU 115 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 1oevA1 GLU 115 HG3 0.04 0.09 -0.39 -0.04 2.34 2.04 1oevA1 LYS 116 H -0.02 0.15 0.14 -0.55 8.42 8.13 1oevA1 LYS 116 HA -0.00 0.02 0.34 -0.75 4.32 3.92 1oevA1 LYS 116 HB2 -0.06 0.21 -0.04 -0.04 1.87 1.93 1oevA1 LYS 116 HB3 -0.03 0.01 0.22 -0.04 1.79 1.95 1oevA1 LYS 116 HG2 -0.34 -0.04 0.02 -0.04 1.46 1.06 1oevA1 LYS 116 HG3 -0.26 -0.03 -0.09 -0.04 1.46 1.03 1oevA1 LYS 116 HD2 -0.19 0.03 -0.03 -0.04 1.69 1.46 1oevA1 LYS 116 HD3 -0.20 -0.02 0.00 -0.04 1.68 1.42 1oevA1 LYS 116 HE2 -1.99 -0.09 -0.12 -0.04 2.99 0.76 1oevA1 LYS 116 HE3 -0.54 0.22 0.04 -0.04 2.99 2.67 1oevA1 GLY 117 H 0.01 0.01 -0.37 -0.55 8.43 7.54 1oevA1 GLY 117 HA2 0.01 -0.02 0.19 -0.51 4.01 3.69 1oevA1 GLY 117 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 1oevA1 SER 118 H 0.01 0.45 -0.44 -0.55 8.46 7.94 1oevA1 SER 118 HA 0.01 0.14 0.83 -0.75 4.49 4.72 1oevA1 SER 118 HB2 0.02 0.05 -0.05 -0.04 3.95 3.92 1oevA1 SER 118 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 1oevA1 LEU 119 H 0.01 0.13 0.14 -0.55 8.37 8.10 1oevA1 LEU 119 HA 0.02 0.20 0.72 -0.75 4.35 4.53 1oevA1 LEU 119 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 1oevA1 LEU 119 HB3 -0.00 0.08 -0.00 -0.04 1.64 1.68 1oevA1 LEU 119 HG -0.00 -0.05 0.03 -0.04 1.64 1.57 1oevA1 LEU 119 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1oevA1 LEU 119 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 1oevA1 LYS 120 H 0.04 0.73 0.45 -0.55 8.42 9.08 1oevA1 LYS 120 HA 0.04 0.10 0.74 -0.75 4.32 4.44 1oevA1 LYS 120 HB2 0.06 0.19 0.06 -0.04 1.87 2.14 1oevA1 LYS 120 HB3 0.06 -0.08 0.08 -0.04 1.79 1.80 1oevA1 LYS 120 HG2 0.03 0.05 -0.06 -0.04 1.46 1.44 1oevA1 LYS 120 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 1oevA1 LYS 120 HD2 0.05 -0.08 0.01 -0.04 1.69 1.62 1oevA1 LYS 120 HD3 0.07 0.07 -0.07 -0.04 1.68 1.71 1oevA1 LYS 120 HE2 0.01 0.09 -0.13 -0.04 2.99 2.93 1oevA1 LYS 120 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.81 1oevA1 CYS 121 H 0.06 0.27 0.25 -0.55 8.50 8.53 1oevA1 CYS 121 HA -0.02 0.14 -0.09 -0.75 4.58 3.85 1oevA1 CYS 121 HB2 -0.06 0.07 0.07 -0.04 2.97 3.01 1oevA1 CYS 121 HB3 0.02 0.11 0.25 -0.04 2.97 3.30 1oevA1 ALA 122 H -0.01 0.67 0.05 -0.55 8.40 8.57 1oevA1 ALA 122 HA 0.00 0.02 0.41 -0.75 4.34 4.03 1oevA1 ALA 122 HB3 0.02 -0.02 -0.30 -0.04 1.41 1.07 1oevA1 GLN 123 H -0.05 0.14 0.05 -0.55 8.47 8.07 1oevA1 GLN 123 HA -0.37 0.09 0.61 -0.75 4.36 3.94 1oevA1 GLN 123 HB2 -0.22 0.00 0.10 -0.04 2.15 1.99 1oevA1 GLN 123 HB3 -0.17 -0.01 0.20 -0.04 2.02 2.00 1oevA1 GLN 123 HG2 -0.35 -0.04 0.03 -0.04 2.40 2.00 1oevA1 GLN 123 HG3 -0.51 0.11 -0.06 -0.04 2.39 1.89 1oevA1 GLN 123 HE21 -3.13 -0.04 -0.09 -0.04 6.97 3.67 1oevA1 GLN 123 HE22 -1.76 0.52 -0.02 -0.04 7.69 6.39 1oevA1 TYR 124 H -0.04 0.27 -0.01 -0.55 8.29 7.96 1oevA1 TYR 124 HA 0.22 0.12 0.34 -0.75 4.56 4.48 1oevA1 TYR 124 HB2 0.19 -0.02 0.03 -0.04 3.06 3.22 1oevA1 TYR 124 HB3 -0.02 -0.03 -0.17 -0.04 2.98 2.72 1oevA1 TYR 124 HD2 0.24 0.11 -0.13 -0.04 7.15 7.34 1oevA1 TYR 124 HE2 0.10 0.00 -0.13 -0.04 6.85 6.79 1oevA1 TRP 125 H -0.42 0.13 -0.25 -0.55 7.97 6.88 1oevA1 TRP 125 HA 0.08 0.19 0.63 -0.75 4.62 4.76 1oevA1 TRP 125 HB2 -0.11 0.06 -0.04 -0.04 3.23 3.10 1oevA1 TRP 125 HB3 -0.17 -0.01 -0.25 -0.04 3.23 2.76 1oevA1 TRP 125 HD1 -0.11 0.23 -0.27 -0.04 7.22 7.03 1oevA1 TRP 125 HE1 -0.02 -0.01 -0.17 -0.04 10.20 9.96 1oevA1 TRP 125 HE3 -1.56 -0.07 -0.13 -0.04 7.59 5.78 1oevA1 TRP 125 HZ2 0.12 -0.00 -0.08 -0.04 7.44 7.44 1oevA1 TRP 125 HZ3 -0.34 0.06 -0.05 -0.04 7.13 6.76 1oevA1 TRP 125 HH2 -0.00 -0.02 -0.06 -0.04 7.19 7.07 1oevA1 PRO 126 HA -0.17 0.06 0.55 -0.51 4.44 4.38 1oevA1 PRO 126 HB2 -0.04 0.09 -0.02 -0.04 2.28 2.28 1oevA1 PRO 126 HB3 -0.07 0.13 0.14 -0.04 2.02 2.18 1oevA1 PRO 126 HG2 0.04 -0.06 -0.03 -0.04 2.03 1.94 1oevA1 PRO 126 HG3 -0.03 0.16 -0.06 -0.04 2.03 2.06 1oevA1 PRO 126 HD2 0.16 0.09 0.04 -0.04 3.68 3.93 1oevA1 PRO 126 HD3 0.03 0.16 0.02 -0.04 3.65 3.83 1oevA1 GLN 127 H -0.15 0.14 0.18 -0.55 8.47 8.09 1oevA1 GLN 127 HA 0.00 0.16 0.53 -0.75 4.36 4.30 1oevA1 GLN 127 HB2 -0.12 -0.01 0.08 -0.04 2.15 2.06 1oevA1 GLN 127 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.98 1oevA1 GLN 127 HG2 -0.27 0.02 -0.08 -0.04 2.40 2.03 1oevA1 GLN 127 HG3 -0.42 0.08 -0.03 -0.04 2.39 1.98 1oevA1 GLN 127 HE21 -0.10 -0.02 -0.01 -0.04 6.97 6.80 1oevA1 GLN 127 HE22 -0.08 0.00 -0.02 -0.04 7.69 7.56 1oevA1 LYS 128 H -0.05 0.17 -0.02 -0.55 8.42 7.97 1oevA1 LYS 128 HA -0.00 0.19 0.85 -0.75 4.32 4.60 1oevA1 LYS 128 HB2 -0.04 0.01 0.08 -0.04 1.87 1.87 1oevA1 LYS 128 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 1oevA1 LYS 128 HG2 -0.02 0.08 -0.04 -0.04 1.46 1.44 1oevA1 LYS 128 HG3 -0.03 -0.06 -0.42 -0.04 1.46 0.91 1oevA1 LYS 128 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.57 1oevA1 LYS 128 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 1oevA1 LYS 128 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 1oevA1 LYS 128 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1oevA1 GLU 129 H -0.00 0.19 0.05 -0.55 8.60 8.29 1oevA1 GLU 129 HA -0.00 0.27 0.44 -0.75 4.29 4.24 1oevA1 GLU 129 HB2 -0.01 -0.11 0.09 -0.04 2.09 2.02 1oevA1 GLU 129 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 1oevA1 GLU 129 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 1oevA1 GLU 129 HG3 0.00 0.22 -0.12 -0.04 2.34 2.40 1oevA1 GLU 130 H -0.02 0.01 -0.34 -0.55 8.60 7.70 1oevA1 GLU 130 HA -0.02 0.18 0.40 -0.75 4.29 4.09 1oevA1 GLU 130 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 1oevA1 GLU 130 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 1oevA1 GLU 130 HG2 -0.03 0.04 -0.22 -0.04 2.34 2.10 1oevA1 GLU 130 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 1oevA1 LYS 131 H -0.04 0.36 -0.43 -0.55 8.42 7.77 1oevA1 LYS 131 HA -0.05 0.17 0.90 -0.75 4.32 4.58 1oevA1 LYS 131 HB2 -0.05 -0.11 0.16 -0.04 1.87 1.83 1oevA1 LYS 131 HB3 -0.07 0.04 0.11 -0.04 1.79 1.83 1oevA1 LYS 131 HG2 -0.04 0.13 -0.13 -0.04 1.46 1.38 1oevA1 LYS 131 HG3 -0.04 -0.08 -0.11 -0.04 1.46 1.18 1oevA1 LYS 131 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.55 1oevA1 LYS 131 HD3 -0.05 0.04 0.01 -0.04 1.68 1.64 1oevA1 LYS 131 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 1oevA1 LYS 131 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1oevA1 GLU 132 H -0.06 0.14 -0.05 -0.55 8.60 8.08 1oevA1 GLU 132 HA -0.07 0.09 0.65 -0.75 4.29 4.21 1oevA1 GLU 132 HB2 -0.08 0.12 0.07 -0.04 2.09 2.17 1oevA1 GLU 132 HB3 -0.05 0.03 0.06 -0.04 1.99 1.98 1oevA1 GLU 132 HG2 -0.09 -0.04 -0.37 -0.04 2.34 1.79 1oevA1 GLU 132 HG3 -0.07 -0.01 -0.13 -0.04 2.34 2.08 1oevA1 MET 133 H -0.14 0.62 0.37 -0.55 8.47 8.78 1oevA1 MET 133 HA -0.24 0.14 0.89 -0.75 4.52 4.56 1oevA1 MET 133 HB2 -0.25 -0.00 0.08 -0.04 2.15 1.94 1oevA1 MET 133 HB3 -0.63 -0.01 -0.09 -0.04 2.03 1.26 1oevA1 MET 133 HG2 -0.16 0.04 -0.14 -0.04 2.63 2.32 1oevA1 MET 133 HG3 -0.11 -0.01 -0.14 -0.04 2.56 2.25 1oevA1 MET 133 HE3 0.03 0.01 -0.11 -0.04 2.10 1.99 1oevA1 ILE 134 H -0.31 0.22 0.16 -0.55 8.25 7.76 1oevA1 ILE 134 HA -0.22 0.30 1.04 -0.75 4.18 4.54 1oevA1 ILE 134 HB -0.14 -0.03 0.10 -0.04 1.89 1.78 1oevA1 ILE 134 HG12 -0.10 0.05 -0.05 -0.04 1.49 1.35 1oevA1 ILE 134 HG13 -0.13 -0.04 -0.38 -0.04 1.21 0.61 1oevA1 ILE 134 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1oevA1 ILE 134 HD13 -0.07 0.00 -0.07 -0.04 0.88 0.70 1oevA1 PHE 135 H 0.00 0.84 0.22 -0.55 8.34 8.85 1oevA1 PHE 135 HA 0.01 0.11 0.87 -0.75 4.62 4.86 1oevA1 PHE 135 HB2 0.05 0.03 0.17 -0.04 3.15 3.36 1oevA1 PHE 135 HB3 0.07 -0.15 0.07 -0.04 3.06 3.00 1oevA1 PHE 135 HD2 0.03 -0.02 -0.15 -0.04 7.28 7.10 1oevA1 PHE 135 HE2 -0.07 0.02 -0.16 -0.04 7.38 7.13 1oevA1 PHE 135 HZ 0.24 0.21 -0.14 -0.04 7.32 7.59 1oevA1 GLU 136 H 0.05 0.25 0.10 -0.55 8.60 8.45 1oevA1 GLU 136 HA 0.02 0.11 0.23 -0.75 4.29 3.89 1oevA1 GLU 136 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 1oevA1 GLU 136 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 1oevA1 GLU 136 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.32 1oevA1 GLU 136 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1oevA1 ASP 137 H 0.08 0.03 -0.05 -0.55 8.40 7.91 1oevA1 ASP 137 HA 0.05 0.14 0.46 -0.75 4.63 4.53 1oevA1 ASP 137 HB2 0.08 0.08 0.05 -0.04 2.71 2.88 1oevA1 ASP 137 HB3 0.05 0.01 0.10 -0.04 2.70 2.82 1oevA1 THR 138 H 0.12 0.03 -0.39 -0.55 8.28 7.49 1oevA1 THR 138 HA 0.06 0.27 0.85 -0.75 4.39 4.81 1oevA1 THR 138 HB 0.06 0.05 0.07 -0.04 4.32 4.46 1oevA1 THR 138 HG23 0.14 0.00 -0.37 -0.04 1.22 0.95 1oevA1 ASN 139 H 0.05 0.14 -0.20 -0.55 8.53 7.98 1oevA1 ASN 139 HA -0.00 0.02 0.33 -0.75 4.76 4.35 1oevA1 ASN 139 HB2 -0.01 0.05 -0.21 -0.04 2.88 2.67 1oevA1 ASN 139 HB3 -0.06 0.02 0.11 -0.04 2.79 2.82 1oevA1 ASN 139 HD21 -0.04 0.10 -0.26 -0.04 7.03 6.79 1oevA1 ASN 139 HD22 -0.05 -0.07 -0.03 -0.04 7.74 7.54 1oevA1 LEU 140 H 0.09 0.33 0.09 -0.55 8.37 8.33 1oevA1 LEU 140 HA -0.10 0.28 1.08 -0.75 4.35 4.85 1oevA1 LEU 140 HB2 0.20 -0.14 -0.03 -0.04 1.64 1.62 1oevA1 LEU 140 HB3 0.06 0.06 -0.08 -0.04 1.64 1.64 1oevA1 LEU 140 HG -0.08 0.20 -0.42 -0.04 1.64 1.29 1oevA1 LEU 140 HD13 0.12 -0.01 -0.27 -0.04 0.93 0.73 1oevA1 LEU 140 HD23 -0.40 0.01 -0.05 -0.04 0.89 0.41 1oevA1 LYS 141 H -0.06 0.62 0.38 -0.55 8.42 8.80 1oevA1 LYS 141 HA -0.07 0.23 1.08 -0.75 4.32 4.81 1oevA1 LYS 141 HB2 -0.06 -0.03 0.01 -0.04 1.87 1.74 1oevA1 LYS 141 HB3 -0.06 -0.03 0.12 -0.04 1.79 1.79 1oevA1 LYS 141 HG2 -0.06 -0.01 -0.21 -0.04 1.46 1.14 1oevA1 LYS 141 HG3 -0.09 0.09 0.01 -0.04 1.46 1.43 1oevA1 LYS 141 HD2 -0.06 -0.01 -0.09 -0.04 1.69 1.48 1oevA1 LYS 141 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.51 1oevA1 LYS 141 HE2 -0.03 0.00 -0.10 -0.04 2.99 2.82 1oevA1 LYS 141 HE3 -0.04 0.00 -0.10 -0.04 2.99 2.81 1oevA1 LEU 142 H -0.11 0.66 0.35 -0.55 8.37 8.72 1oevA1 LEU 142 HA -0.15 0.37 1.09 -0.75 4.35 4.92 1oevA1 LEU 142 HB2 -0.26 -0.02 -0.15 -0.04 1.64 1.17 1oevA1 LEU 142 HB3 -0.09 -0.06 0.11 -0.04 1.64 1.56 1oevA1 LEU 142 HG -0.19 -0.05 -0.23 -0.04 1.64 1.13 1oevA1 LEU 142 HD13 -0.62 0.04 -0.11 -0.04 0.93 0.20 1oevA1 LEU 142 HD23 -0.65 -0.02 -0.03 -0.04 0.89 0.15 1oevA1 THR 143 H -0.08 0.57 0.33 -0.55 8.28 8.56 1oevA1 THR 143 HA -0.05 0.10 0.94 -0.75 4.39 4.63 1oevA1 THR 143 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 1oevA1 THR 143 HG23 -0.02 0.05 -0.09 -0.04 1.22 1.13 1oevA1 LEU 144 H -0.01 0.18 0.06 -0.55 8.37 8.05 1oevA1 LEU 144 HA 0.03 0.11 0.76 -0.75 4.35 4.49 1oevA1 LEU 144 HB2 0.07 0.18 -0.11 -0.04 1.64 1.74 1oevA1 LEU 144 HB3 0.02 -0.10 -0.27 -0.04 1.64 1.25 1oevA1 LEU 144 HG 0.04 -0.06 -0.40 -0.04 1.64 1.18 1oevA1 LEU 144 HD13 0.10 0.05 -0.04 -0.04 0.93 1.00 1oevA1 LEU 144 HD23 0.06 -0.05 -0.34 -0.04 0.89 0.52 1oevA1 ILE 145 H 0.01 0.67 0.45 -0.55 8.25 8.83 1oevA1 ILE 145 HA 0.00 0.11 0.66 -0.75 4.18 4.20 1oevA1 ILE 145 HB 0.01 0.06 -0.08 -0.04 1.89 1.84 1oevA1 ILE 145 HG12 0.00 0.07 -0.16 -0.04 1.49 1.36 1oevA1 ILE 145 HG13 0.01 -0.00 -0.21 -0.04 1.21 0.97 1oevA1 ILE 145 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1oevA1 ILE 145 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 1oevA1 SER 146 H 0.01 0.38 0.35 -0.55 8.46 8.65 1oevA1 SER 146 HA 0.01 0.09 0.44 -0.75 4.49 4.27 1oevA1 SER 146 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1oevA1 SER 146 HB3 0.00 0.15 -0.19 -0.04 3.93 3.85 1oevA1 GLU 147 H -0.00 0.29 0.18 -0.55 8.60 8.52 1oevA1 GLU 147 HA -0.01 0.22 0.99 -0.75 4.29 4.75 1oevA1 GLU 147 HB2 0.05 0.05 -0.21 -0.04 2.09 1.94 1oevA1 GLU 147 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1oevA1 GLU 147 HG2 0.01 -0.06 -0.32 -0.04 2.34 1.92 1oevA1 GLU 147 HG3 0.03 0.02 -0.13 -0.04 2.34 2.21 1oevA1 ASP 148 H -0.05 0.67 0.26 -0.55 8.40 8.73 1oevA1 ASP 148 HA -0.05 0.13 0.94 -0.75 4.63 4.88 1oevA1 ASP 148 HB2 -0.04 0.00 -0.07 -0.04 2.71 2.56 1oevA1 ASP 148 HB3 -0.08 -0.00 0.23 -0.04 2.70 2.81 1oevA1 ILE 149 H -0.07 0.20 0.12 -0.55 8.25 7.95 1oevA1 ILE 149 HA -0.16 0.07 0.77 -0.75 4.18 4.11 1oevA1 ILE 149 HB -0.06 -0.02 0.15 -0.04 1.89 1.93 1oevA1 ILE 149 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 1oevA1 ILE 149 HG13 -0.03 -0.04 -0.10 -0.04 1.21 1.00 1oevA1 ILE 149 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.71 1oevA1 ILE 149 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1oevA1 LYS 150 H -0.35 0.63 0.43 -0.55 8.42 8.57 1oevA1 LYS 150 HA -0.14 0.18 0.84 -0.75 4.32 4.45 1oevA1 LYS 150 HB2 -0.70 0.00 0.14 -0.04 1.87 1.27 1oevA1 LYS 150 HB3 -0.19 -0.13 0.19 -0.04 1.79 1.62 1oevA1 LYS 150 HG2 -0.24 0.03 -0.46 -0.04 1.46 0.75 1oevA1 LYS 150 HG3 -0.66 0.07 -0.09 -0.04 1.46 0.74 1oevA1 LYS 150 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 1oevA1 LYS 150 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 1oevA1 LYS 150 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.90 1oevA1 LYS 150 HE3 -0.11 0.01 -0.10 -0.04 2.99 2.74 1oevA1 SER 151 H -0.01 0.13 0.16 -0.55 8.46 8.20 1oevA1 SER 151 HA -0.01 0.13 0.24 -0.75 4.49 4.08 1oevA1 SER 151 HB2 0.09 0.03 0.02 -0.04 3.95 4.04 1oevA1 SER 151 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 1oevA1 TYR 152 H -0.00 0.02 -0.07 -0.55 8.29 7.69 1oevA1 TYR 152 HA -0.13 0.22 0.77 -0.75 4.56 4.67 1oevA1 TYR 152 HB2 -0.06 -0.04 0.06 -0.04 3.06 2.98 1oevA1 TYR 152 HB3 0.02 0.00 -0.04 -0.04 2.98 2.93 1oevA1 TYR 152 HD2 0.24 -0.05 -0.06 -0.04 7.15 7.24 1oevA1 TYR 152 HE2 0.17 0.02 -0.08 -0.04 6.85 6.91 1oevA1 TYR 153 H -0.35 0.15 -0.16 -0.55 8.29 7.38 1oevA1 TYR 153 HA -0.23 0.13 0.73 -0.75 4.56 4.44 1oevA1 TYR 153 HB2 0.13 0.14 -0.03 -0.04 3.06 3.25 1oevA1 TYR 153 HB3 -0.06 -0.04 -0.31 -0.04 2.98 2.53 1oevA1 TYR 153 HD2 -0.76 -0.04 -0.25 -0.04 7.15 6.06 1oevA1 TYR 153 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 1oevA1 THR 154 H 0.04 0.69 0.35 -0.55 8.28 8.82 1oevA1 THR 154 HA -0.26 0.26 1.02 -0.75 4.39 4.65 1oevA1 THR 154 HB -0.04 0.00 0.13 -0.04 4.32 4.37 1oevA1 THR 154 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 1oevA1 VAL 155 H -0.15 0.52 0.31 -0.55 8.24 8.37 1oevA1 VAL 155 HA -0.18 0.39 1.14 -0.75 4.13 4.72 1oevA1 VAL 155 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 1oevA1 VAL 155 HG13 -0.03 -0.01 0.08 -0.04 0.97 0.96 1oevA1 VAL 155 HG23 -0.51 0.01 -0.15 -0.04 0.95 0.26 1oevA1 ARG 156 H -0.15 0.70 0.38 -0.55 8.46 8.84 1oevA1 ARG 156 HA -0.04 0.21 1.14 -0.75 4.34 4.90 1oevA1 ARG 156 HB2 -0.03 -0.06 0.07 -0.04 1.90 1.84 1oevA1 ARG 156 HB3 0.00 0.10 0.10 -0.04 1.80 1.96 1oevA1 ARG 156 HG2 0.04 -0.04 -0.10 -0.04 1.67 1.52 1oevA1 ARG 156 HG3 0.02 -0.04 -0.27 -0.04 1.67 1.33 1oevA1 ARG 156 HD2 -0.36 -0.02 -0.11 -0.04 3.22 2.69 1oevA1 ARG 156 HD3 0.16 0.07 -0.09 -0.04 3.22 3.32 1oevA1 GLN 157 H -0.02 0.44 0.33 -0.55 8.47 8.67 1oevA1 GLN 157 HA -0.01 0.27 1.03 -0.75 4.36 4.89 1oevA1 GLN 157 HB2 -0.00 -0.15 0.13 -0.04 2.15 2.09 1oevA1 GLN 157 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1oevA1 GLN 157 HG2 -0.01 0.08 -0.04 -0.04 2.40 2.38 1oevA1 GLN 157 HG3 -0.02 -0.06 -0.13 -0.04 2.39 2.14 1oevA1 GLN 157 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 1oevA1 GLN 157 HE22 0.01 0.05 -0.05 -0.04 7.69 7.66 1oevA1 LEU 158 H 0.03 0.75 0.38 -0.55 8.37 8.98 1oevA1 LEU 158 HA -0.00 0.21 1.08 -0.75 4.35 4.89 1oevA1 LEU 158 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 1oevA1 LEU 158 HB3 -0.09 -0.01 -0.04 -0.04 1.64 1.46 1oevA1 LEU 158 HG 0.01 -0.07 -0.41 -0.04 1.64 1.13 1oevA1 LEU 158 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.75 1oevA1 LEU 158 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1oevA1 GLU 159 H -0.02 0.54 0.37 -0.55 8.60 8.94 1oevA1 GLU 159 HA 0.04 0.35 1.14 -0.75 4.29 5.06 1oevA1 GLU 159 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.05 1oevA1 GLU 159 HB3 -0.00 -0.07 0.12 -0.04 1.99 2.00 1oevA1 GLU 159 HG2 0.05 0.03 -0.32 -0.04 2.34 2.06 1oevA1 GLU 159 HG3 0.05 0.02 -0.09 -0.04 2.34 2.28 1oevA1 LEU 160 H 0.10 0.72 0.33 -0.55 8.37 8.98 1oevA1 LEU 160 HA -0.03 0.27 1.02 -0.75 4.35 4.85 1oevA1 LEU 160 HB2 0.05 -0.03 -0.08 -0.04 1.64 1.54 1oevA1 LEU 160 HB3 0.32 0.01 0.11 -0.04 1.64 2.04 1oevA1 LEU 160 HG 0.32 -0.03 -0.21 -0.04 1.64 1.68 1oevA1 LEU 160 HD13 -0.11 0.02 -0.09 -0.04 0.93 0.71 1oevA1 LEU 160 HD23 0.54 0.04 -0.12 -0.04 0.89 1.31 1oevA1 GLU 161 H -0.03 0.68 0.34 -0.55 8.60 9.05 1oevA1 GLU 161 HA 0.03 0.35 1.15 -0.75 4.29 5.06 1oevA1 GLU 161 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.96 1oevA1 GLU 161 HB3 -0.05 -0.12 0.11 -0.04 1.99 1.89 1oevA1 GLU 161 HG2 -0.09 -0.15 -0.65 -0.04 2.34 1.40 1oevA1 GLU 161 HG3 -0.03 0.28 -0.29 -0.04 2.34 2.26 1oevA1 ASN 162 H -0.61 0.45 0.12 -0.55 8.53 7.94 1oevA1 ASN 162 HA -0.62 0.17 0.86 -0.75 4.76 4.42 1oevA1 ASN 162 HB2 -2.32 0.10 0.13 -0.04 2.88 0.75 1oevA1 ASN 162 HB3 -0.44 -0.10 0.23 -0.04 2.79 2.44 1oevA1 ASN 162 HD21 -0.17 0.03 0.03 -0.04 7.03 6.88 1oevA1 ASN 162 HD22 -0.34 0.07 0.02 -0.04 7.74 7.46 1oevA1 LEU 163 H -0.19 0.56 0.28 -0.55 8.37 8.48 1oevA1 LEU 163 HA -0.08 0.04 0.32 -0.75 4.35 3.88 1oevA1 LEU 163 HB2 -0.08 0.20 -0.04 -0.04 1.64 1.68 1oevA1 LEU 163 HB3 -0.06 -0.00 -0.08 -0.04 1.64 1.46 1oevA1 LEU 163 HG -0.05 -0.00 -0.05 -0.04 1.64 1.50 1oevA1 LEU 163 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.74 1oevA1 LEU 163 HD23 -0.05 -0.03 -0.28 -0.04 0.89 0.50 1oevA1 THR 164 H -0.14 0.15 -0.21 -0.55 8.28 7.53 1oevA1 THR 164 HA -0.04 0.09 0.50 -0.75 4.39 4.19 1oevA1 THR 164 HB -0.07 -0.02 0.06 -0.04 4.32 4.25 1oevA1 THR 164 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.15 1oevA1 THR 165 H -0.08 0.12 -0.12 -0.55 8.28 7.65 1oevA1 THR 165 HA 0.01 0.24 0.89 -0.75 4.39 4.78 1oevA1 THR 165 HB 0.06 0.02 0.15 -0.04 4.32 4.52 1oevA1 THR 165 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 1oevA1 GLN 166 H -0.04 0.29 -0.10 -0.55 8.47 8.07 1oevA1 GLN 166 HA -0.02 0.03 0.23 -0.75 4.36 3.84 1oevA1 GLN 166 HB2 0.02 0.16 0.02 -0.04 2.15 2.31 1oevA1 GLN 166 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 1oevA1 GLN 166 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.32 1oevA1 GLN 166 HG3 -0.01 0.04 -0.29 -0.04 2.39 2.09 1oevA1 GLN 166 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 1oevA1 GLN 166 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1oevA1 GLU 167 H 0.08 -0.03 -0.55 -0.55 8.60 7.56 1oevA1 GLU 167 HA 0.14 0.07 0.54 -0.75 4.29 4.29 1oevA1 GLU 167 HB2 0.59 -0.10 0.02 -0.04 2.09 2.56 1oevA1 GLU 167 HB3 0.37 0.09 0.04 -0.04 1.99 2.45 1oevA1 GLU 167 HG2 0.16 0.03 0.04 -0.04 2.34 2.54 1oevA1 GLU 167 HG3 0.17 0.01 0.01 -0.04 2.34 2.49 1oevA1 THR 168 H 0.17 0.19 0.25 -0.55 8.28 8.34 1oevA1 THR 168 HA 0.28 0.29 1.04 -0.75 4.39 5.25 1oevA1 THR 168 HB 0.10 -0.01 -0.02 -0.04 4.32 4.35 1oevA1 THR 168 HG23 0.06 0.02 -0.18 -0.04 1.22 1.08 1oevA1 ARG 169 H 0.27 0.57 0.36 -0.55 8.46 9.10 1oevA1 ARG 169 HA 0.06 0.12 0.78 -0.75 4.34 4.55 1oevA1 ARG 169 HB2 0.14 -0.03 0.02 -0.04 1.90 1.99 1oevA1 ARG 169 HB3 0.02 0.14 -0.08 -0.04 1.80 1.83 1oevA1 ARG 169 HG2 -0.09 0.01 0.09 -0.04 1.67 1.65 1oevA1 ARG 169 HG3 -0.14 -0.02 -0.26 -0.04 1.67 1.20 1oevA1 ARG 169 HD2 -0.57 -0.02 -0.06 -0.04 3.22 2.53 1oevA1 ARG 169 HD3 -0.28 0.10 -0.03 -0.04 3.22 2.97 1oevA1 GLU 170 H 0.04 0.18 0.18 -0.55 8.60 8.46 1oevA1 GLU 170 HA 0.05 0.25 1.09 -0.75 4.29 4.92 1oevA1 GLU 170 HB2 0.04 -0.05 0.09 -0.04 2.09 2.12 1oevA1 GLU 170 HB3 0.03 0.01 0.18 -0.04 1.99 2.18 1oevA1 GLU 170 HG2 0.03 0.03 -0.25 -0.04 2.34 2.10 1oevA1 GLU 170 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 1oevA1 ILE 171 H 0.07 0.57 0.31 -0.55 8.25 8.66 1oevA1 ILE 171 HA 0.09 0.36 0.90 -0.75 4.18 4.77 1oevA1 ILE 171 HB 0.17 -0.14 -0.02 -0.04 1.89 1.86 1oevA1 ILE 171 HG12 0.15 -0.07 -0.25 -0.04 1.49 1.28 1oevA1 ILE 171 HG13 0.34 -0.06 -0.20 -0.04 1.21 1.25 1oevA1 ILE 171 HG23 0.36 -0.00 -0.38 -0.04 0.93 0.86 1oevA1 ILE 171 HD13 0.13 0.06 -0.27 -0.04 0.88 0.76 1oevA1 LEU 172 H 0.08 0.76 0.36 -0.55 8.37 9.02 1oevA1 LEU 172 HA -0.02 0.21 1.07 -0.75 4.35 4.86 1oevA1 LEU 172 HB2 0.21 -0.01 0.17 -0.04 1.64 1.98 1oevA1 LEU 172 HB3 -0.17 -0.04 0.02 -0.04 1.64 1.41 1oevA1 LEU 172 HG 0.04 0.05 -0.02 -0.04 1.64 1.67 1oevA1 LEU 172 HD13 0.17 -0.00 -0.00 -0.04 0.93 1.05 1oevA1 LEU 172 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1oevA1 HIS 173 H -0.06 0.69 0.35 -0.55 8.41 8.85 1oevA1 HIS 173 HA 0.03 0.22 0.93 -0.75 4.63 5.06 1oevA1 HIS 173 HB2 -0.03 0.03 -0.06 -0.04 3.26 3.16 1oevA1 HIS 173 HB3 -0.20 -0.13 0.17 -0.04 3.20 3.00 1oevA1 HIS 173 HD2 0.14 0.02 -0.11 -0.04 6.97 6.97 1oevA1 HIS 173 HE1 -1.63 -0.03 -0.13 -0.04 7.75 5.92 1oevA1 PHE 174 H 0.00 0.83 0.38 -0.55 8.34 9.00 1oevA1 PHE 174 HA 0.13 0.14 0.96 -0.75 4.62 5.10 1oevA1 PHE 174 HB2 -0.09 0.04 0.21 -0.04 3.15 3.27 1oevA1 PHE 174 HB3 -0.05 -0.04 0.00 -0.04 3.06 2.93 1oevA1 PHE 174 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 1oevA1 PHE 174 HE2 0.01 0.01 -0.11 -0.04 7.38 7.24 1oevA1 PHE 174 HZ 0.00 0.04 -0.05 -0.04 7.32 7.27 1oevA1 HIS 175 H 0.28 0.71 0.30 -0.55 8.41 9.16 1oevA1 HIS 175 HA -0.12 0.23 0.91 -0.75 4.63 4.89 1oevA1 HIS 175 HB2 -0.30 -0.02 -0.09 -0.04 3.26 2.81 1oevA1 HIS 175 HB3 -0.04 -0.05 0.22 -0.04 3.20 3.29 1oevA1 HIS 175 HD2 -0.03 0.26 -0.27 -0.04 6.97 6.88 1oevA1 HIS 175 HE1 0.32 -0.12 -0.02 -0.04 7.75 7.89 1oevA1 TYR 176 H 0.01 0.56 0.30 -0.55 8.29 8.61 1oevA1 TYR 176 HA -0.30 0.08 0.88 -0.75 4.56 4.46 1oevA1 TYR 176 HB2 -1.58 0.01 0.11 -0.04 3.06 1.55 1oevA1 TYR 176 HB3 -0.23 0.01 0.21 -0.04 2.98 2.93 1oevA1 TYR 176 HD2 -0.17 0.03 -0.05 -0.04 7.15 6.92 1oevA1 TYR 176 HE2 0.27 0.02 -0.26 -0.04 6.85 6.83 1oevA1 THR 177 H -0.41 0.45 0.20 -0.55 8.28 7.97 1oevA1 THR 177 HA -0.14 0.21 0.53 -0.75 4.39 4.23 1oevA1 THR 177 HB -0.20 -0.02 0.03 -0.04 4.32 4.09 1oevA1 THR 177 HG23 -0.62 0.05 -0.21 -0.04 1.22 0.40 1oevA1 THR 178 H -0.63 0.07 -0.07 -0.55 8.28 7.10 1oevA1 THR 178 HA -0.08 0.25 0.79 -0.75 4.39 4.60 1oevA1 THR 178 HB -0.10 -0.04 0.14 -0.04 4.32 4.28 1oevA1 THR 178 HG23 -0.10 0.00 -0.09 -0.04 1.22 0.99 1oevA1 TRP 179 H 0.25 0.11 -0.18 -0.55 7.97 7.60 1oevA1 TRP 179 HA 0.08 0.03 0.54 -0.75 4.62 4.51 1oevA1 TRP 179 HB2 0.23 -0.05 0.07 -0.04 3.23 3.45 1oevA1 TRP 179 HB3 0.04 0.05 0.03 -0.04 3.23 3.30 1oevA1 TRP 179 HD1 -0.09 0.40 -0.32 -0.04 7.22 7.17 1oevA1 TRP 179 HE1 -0.19 0.22 0.05 -0.04 10.20 10.25 1oevA1 TRP 179 HE3 -0.22 0.00 0.02 -0.04 7.59 7.35 1oevA1 TRP 179 HZ2 -0.39 -0.07 -0.01 -0.04 7.44 6.94 1oevA1 TRP 179 HZ3 -1.33 0.00 0.00 -0.04 7.13 5.76 1oevA1 TRP 179 HH2 -0.51 -0.03 0.01 -0.04 7.19 6.62 1oevA1 PRO 180 HA 0.04 0.01 0.31 -0.51 4.44 4.28 1oevA1 PRO 180 HB2 0.02 0.09 -0.03 -0.04 2.28 2.31 1oevA1 PRO 180 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 1oevA1 PRO 180 HG2 -0.21 0.13 -0.47 -0.04 2.03 1.45 1oevA1 PRO 180 HG3 -0.27 0.03 -0.30 -0.04 2.03 1.45 1oevA1 PRO 180 HD2 -1.11 0.00 0.07 -0.04 3.68 2.61 1oevA1 PRO 180 HD3 -0.34 0.15 0.16 -0.04 3.65 3.58 1oevA1 ASP 181 H 0.04 0.09 0.14 -0.55 8.40 8.12 1oevA1 ASP 181 HA -0.06 0.06 0.46 -0.75 4.63 4.33 1oevA1 ASP 181 HB2 0.03 -0.02 0.17 -0.04 2.71 2.85 1oevA1 ASP 181 HB3 -0.31 0.02 -0.02 -0.04 2.70 2.35 1oevA1 PHE 182 H 0.15 0.06 -0.17 -0.55 8.34 7.83 1oevA1 PHE 182 HA 0.04 0.17 0.85 -0.75 4.62 4.92 1oevA1 PHE 182 HB2 0.00 -0.03 0.03 -0.04 3.15 3.11 1oevA1 PHE 182 HB3 0.00 -0.01 -0.04 -0.04 3.06 2.97 1oevA1 PHE 182 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1oevA1 PHE 182 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1oevA1 PHE 182 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 1oevA1 GLY 183 H 0.16 0.07 0.08 -0.55 8.43 8.20 1oevA1 GLY 183 HA2 0.04 -0.08 0.28 -0.51 4.01 3.74 1oevA1 GLY 183 HA3 0.01 0.10 0.40 -0.51 4.01 4.02 1oevA1 VAL 184 H -0.16 0.17 0.16 -0.55 8.24 7.87 1oevA1 VAL 184 HA -0.72 0.19 0.77 -0.75 4.13 3.61 1oevA1 VAL 184 HB -1.10 0.06 0.06 -0.04 2.12 1.09 1oevA1 VAL 184 HG13 -0.04 -0.02 -0.35 -0.04 0.97 0.51 1oevA1 VAL 184 HG23 -0.18 0.04 -0.12 -0.04 0.95 0.66 1oevA1 PRO 185 HA -0.36 0.07 0.54 -0.51 4.44 4.18 1oevA1 PRO 185 HB2 -0.19 0.08 -0.11 -0.04 2.28 2.03 1oevA1 PRO 185 HB3 -0.27 0.03 0.13 -0.04 2.02 1.86 1oevA1 PRO 185 HG2 -1.07 -0.01 0.04 -0.04 2.03 0.95 1oevA1 PRO 185 HG3 -1.07 0.08 0.08 -0.04 2.03 1.09 1oevA1 PRO 185 HD2 -2.70 0.07 0.14 -0.04 3.68 1.15 1oevA1 PRO 185 HD3 -2.78 0.16 0.20 -0.04 3.65 1.18 1oevA1 GLU 186 H -0.12 0.10 0.20 -0.55 8.60 8.24 1oevA1 GLU 186 HA -0.04 0.10 0.45 -0.75 4.29 4.05 1oevA1 GLU 186 HB2 -0.05 0.01 0.19 -0.04 2.09 2.20 1oevA1 GLU 186 HB3 -0.03 -0.05 0.11 -0.04 1.99 1.98 1oevA1 GLU 186 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.27 1oevA1 GLU 186 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1oevA1 SER 187 H -0.02 0.06 0.03 -0.55 8.46 8.00 1oevA1 SER 187 HA 0.00 0.30 0.84 -0.75 4.49 4.88 1oevA1 SER 187 HB2 -0.01 0.12 0.03 -0.04 3.95 4.05 1oevA1 SER 187 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.94 1oevA1 PRO 188 HA 0.13 0.10 0.44 -0.51 4.44 4.60 1oevA1 PRO 188 HB2 -0.22 0.02 0.02 -0.04 2.28 2.07 1oevA1 PRO 188 HB3 -0.62 0.08 -0.02 -0.04 2.02 1.42 1oevA1 PRO 188 HG2 -0.12 0.06 -0.09 -0.04 2.03 1.84 1oevA1 PRO 188 HG3 -0.21 0.13 -0.19 -0.04 2.03 1.72 1oevA1 PRO 188 HD2 -0.06 0.10 0.17 -0.04 3.68 3.84 1oevA1 PRO 188 HD3 -0.09 0.24 0.13 -0.04 3.65 3.89 1oevA1 ALA 189 H -0.03 0.11 -0.46 -0.55 8.40 7.47 1oevA1 ALA 189 HA -0.10 0.14 0.18 -0.75 4.34 3.80 1oevA1 ALA 189 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1oevA1 SER 190 H -0.02 0.16 -0.14 -0.55 8.46 7.91 1oevA1 SER 190 HA -0.38 0.12 0.41 -0.75 4.49 3.89 1oevA1 SER 190 HB2 -0.37 0.01 0.03 -0.04 3.95 3.58 1oevA1 SER 190 HB3 -0.20 0.02 0.05 -0.04 3.93 3.76 1oevA1 PHE 191 H 0.24 0.10 -0.22 -0.55 8.34 7.91 1oevA1 PHE 191 HA -0.12 0.05 0.47 -0.75 4.62 4.27 1oevA1 PHE 191 HB2 0.04 -0.03 0.08 -0.04 3.15 3.19 1oevA1 PHE 191 HB3 0.03 0.14 0.07 -0.04 3.06 3.26 1oevA1 PHE 191 HD2 -0.42 0.01 -0.06 -0.04 7.28 6.77 1oevA1 PHE 191 HE2 0.09 0.04 -0.13 -0.04 7.38 7.34 1oevA1 PHE 191 HZ 0.33 -0.01 -0.08 -0.04 7.32 7.53 1oevA1 LEU 192 H -0.06 0.54 -0.19 -0.55 8.37 8.11 1oevA1 LEU 192 HA -0.55 0.04 0.40 -0.75 4.35 3.49 1oevA1 LEU 192 HB2 -0.29 0.07 0.08 -0.04 1.64 1.47 1oevA1 LEU 192 HB3 -0.69 0.04 -0.05 -0.04 1.64 0.89 1oevA1 LEU 192 HG -0.13 -0.03 0.01 -0.04 1.64 1.45 1oevA1 LEU 192 HD13 -0.12 -0.00 -0.13 -0.04 0.93 0.63 1oevA1 LEU 192 HD23 -0.24 0.01 -0.04 -0.04 0.89 0.57 1oevA1 ASN 193 H -0.24 0.52 -0.06 -0.55 8.53 8.21 1oevA1 ASN 193 HA -0.13 0.06 0.46 -0.75 4.76 4.40 1oevA1 ASN 193 HB2 -0.21 0.04 0.19 -0.04 2.88 2.85 1oevA1 ASN 193 HB3 0.12 -0.04 -0.05 -0.04 2.79 2.78 1oevA1 ASN 193 HD21 -0.10 0.02 -0.01 -0.04 7.03 6.90 1oevA1 ASN 193 HD22 0.03 -0.00 0.04 -0.04 7.74 7.76 1oevA1 PHE 194 H 0.16 0.50 -0.31 -0.55 8.34 8.14 1oevA1 PHE 194 HA -0.24 -0.01 0.39 -0.75 4.62 4.00 1oevA1 PHE 194 HB2 0.38 -0.02 0.05 -0.04 3.15 3.52 1oevA1 PHE 194 HB3 -0.13 0.16 0.18 -0.04 3.06 3.22 1oevA1 PHE 194 HD2 -0.31 0.01 -0.10 -0.04 7.28 6.84 1oevA1 PHE 194 HE2 -0.03 -0.03 -0.25 -0.04 7.38 7.02 1oevA1 PHE 194 HZ -0.01 0.16 -0.20 -0.04 7.32 7.23 1oevA1 LEU 195 H -0.34 0.57 -0.08 -0.55 8.37 7.97 1oevA1 LEU 195 HA -0.29 -0.02 0.39 -0.75 4.35 3.68 1oevA1 LEU 195 HB2 -0.62 -0.04 0.10 -0.04 1.64 1.04 1oevA1 LEU 195 HB3 -0.66 0.15 0.18 -0.04 1.64 1.27 1oevA1 LEU 195 HG -0.23 0.04 -0.29 -0.04 1.64 1.12 1oevA1 LEU 195 HD13 -0.74 -0.02 0.01 -0.04 0.93 0.14 1oevA1 LEU 195 HD23 -0.37 -0.00 -0.09 -0.04 0.89 0.38 1oevA1 PHE 196 H -0.45 0.57 -0.22 -0.55 8.34 7.68 1oevA1 PHE 196 HA -0.15 0.03 0.41 -0.75 4.62 4.16 1oevA1 PHE 196 HB2 -0.11 0.08 0.11 -0.04 3.15 3.19 1oevA1 PHE 196 HB3 -0.07 -0.03 0.03 -0.04 3.06 2.95 1oevA1 PHE 196 HD2 -0.19 -0.05 -0.10 -0.04 7.28 6.89 1oevA1 PHE 196 HE2 -0.32 -0.02 -0.08 -0.04 7.38 6.92 1oevA1 PHE 196 HZ -0.06 0.01 -0.01 -0.04 7.32 7.22 1oevA1 LYS 197 H -0.15 0.49 -0.20 -0.55 8.42 8.01 1oevA1 LYS 197 HA -0.02 0.03 0.46 -0.75 4.32 4.03 1oevA1 LYS 197 HB2 -0.40 0.10 0.11 -0.04 1.87 1.64 1oevA1 LYS 197 HB3 0.02 -0.06 -0.01 -0.04 1.79 1.70 1oevA1 LYS 197 HG2 -0.04 0.36 0.05 -0.04 1.46 1.79 1oevA1 LYS 197 HG3 -0.15 -0.11 -0.05 -0.04 1.46 1.11 1oevA1 LYS 197 HD2 0.14 -0.01 -0.01 -0.04 1.69 1.77 1oevA1 LYS 197 HD3 0.09 0.01 -0.09 -0.04 1.68 1.65 1oevA1 LYS 197 HE2 0.20 -0.00 -0.05 -0.04 2.99 3.10 1oevA1 LYS 197 HE3 0.31 -0.06 -0.05 -0.04 2.99 3.15 1oevA1 VAL 198 H -0.56 0.48 -0.18 -0.55 8.24 7.43 1oevA1 VAL 198 HA -1.42 0.01 0.40 -0.75 4.13 2.37 1oevA1 VAL 198 HB -0.31 0.15 0.11 -0.04 2.12 2.04 1oevA1 VAL 198 HG13 -0.26 -0.02 -0.16 -0.04 0.97 0.49 1oevA1 VAL 198 HG23 -1.07 0.04 -0.03 -0.04 0.95 -0.14 1oevA1 ARG 199 H -0.18 0.55 -0.12 -0.55 8.46 8.16 1oevA1 ARG 199 HA -0.08 -0.06 0.36 -0.75 4.34 3.81 1oevA1 ARG 199 HB2 -0.00 0.12 0.19 -0.04 1.90 2.17 1oevA1 ARG 199 HB3 -0.03 0.00 -0.05 -0.04 1.80 1.68 1oevA1 ARG 199 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.57 1oevA1 ARG 199 HG3 -0.06 0.09 0.02 -0.04 1.67 1.67 1oevA1 ARG 199 HD2 0.21 -0.03 -0.08 -0.04 3.22 3.27 1oevA1 ARG 199 HD3 0.00 0.02 -0.04 -0.04 3.22 3.17 1oevA1 GLU 200 H -0.06 0.60 -0.15 -0.55 8.60 8.45 1oevA1 GLU 200 HA -0.01 0.02 0.35 -0.75 4.29 3.90 1oevA1 GLU 200 HB2 0.01 0.09 0.14 -0.04 2.09 2.28 1oevA1 GLU 200 HB3 0.03 -0.06 0.00 -0.04 1.99 1.92 1oevA1 GLU 200 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1oevA1 GLU 200 HG3 0.00 0.12 0.08 -0.04 2.34 2.50 1oevA1 SER 201 H -0.07 0.34 -0.46 -0.55 8.46 7.73 1oevA1 SER 201 HA 0.07 0.06 0.52 -0.75 4.49 4.40 1oevA1 SER 201 HB2 0.22 -0.05 0.10 -0.04 3.95 4.18 1oevA1 SER 201 HB3 0.25 0.05 0.10 -0.04 3.93 4.30 1oevA1 GLY 202 H -0.01 0.49 -0.31 -0.55 8.43 8.05 1oevA1 GLY 202 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 1oevA1 GLY 202 HA3 0.06 0.14 0.62 -0.51 4.01 4.32 1oevA1 SER 203 H -0.05 0.20 -0.22 -0.55 8.46 7.85 1oevA1 SER 203 HA -0.14 0.11 0.33 -0.75 4.49 4.03 1oevA1 SER 203 HB2 -0.09 0.07 0.01 -0.04 3.95 3.89 1oevA1 SER 203 HB3 -0.01 -0.09 0.02 -0.04 3.93 3.81 1oevA1 LEU 204 H -0.03 0.08 -0.25 -0.55 8.37 7.63 1oevA1 LEU 204 HA -0.04 0.15 0.79 -0.75 4.35 4.50 1oevA1 LEU 204 HB2 -0.04 0.01 -0.00 -0.04 1.64 1.56 1oevA1 LEU 204 HB3 -0.06 0.02 0.10 -0.04 1.64 1.67 1oevA1 LEU 204 HG -0.02 -0.07 -0.22 -0.04 1.64 1.30 1oevA1 LEU 204 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1oevA1 LEU 204 HD23 0.14 0.01 -0.04 -0.04 0.89 0.95 1oevA1 SER 205 H 0.05 0.33 -0.34 -0.55 8.46 7.96 1oevA1 SER 205 HA -0.02 0.17 0.45 -0.75 4.49 4.34 1oevA1 SER 205 HB2 0.11 0.16 0.16 -0.04 3.95 4.34 1oevA1 SER 205 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 1oevA1 PRO 206 HA -0.05 0.20 0.29 -0.51 4.44 4.37 1oevA1 PRO 206 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.14 1oevA1 PRO 206 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 1oevA1 PRO 206 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 1oevA1 PRO 206 HG3 -0.05 0.19 0.17 -0.04 2.03 2.29 1oevA1 PRO 206 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 1oevA1 PRO 206 HD3 -0.03 0.13 0.28 -0.04 3.65 3.98 1oevA1 GLU 207 H -0.08 0.02 -0.34 -0.55 8.60 7.65 1oevA1 GLU 207 HA -0.14 0.09 0.64 -0.75 4.29 4.13 1oevA1 GLU 207 HB2 -0.23 -0.03 0.13 -0.04 2.09 1.92 1oevA1 GLU 207 HB3 -0.13 -0.06 0.07 -0.04 1.99 1.82 1oevA1 GLU 207 HG2 -0.56 0.13 -0.14 -0.04 2.34 1.73 1oevA1 GLU 207 HG3 -0.33 -0.04 -0.03 -0.04 2.34 1.90 1oevA1 HIS 208 H -0.04 0.45 -0.16 -0.55 8.41 8.11 1oevA1 HIS 208 HA -0.05 0.10 0.89 -0.75 4.63 4.82 1oevA1 HIS 208 HB2 -0.03 0.14 0.10 -0.04 3.26 3.42 1oevA1 HIS 208 HB3 -0.03 -0.01 0.18 -0.04 3.20 3.29 1oevA1 HIS 208 HD2 -0.03 0.05 0.02 -0.04 6.97 6.96 1oevA1 HIS 208 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.63 1oevA1 GLY 209 H 0.03 0.41 0.14 -0.55 8.43 8.47 1oevA1 GLY 209 HA2 -0.02 -0.00 0.53 -0.51 4.01 4.00 1oevA1 GLY 209 HA3 -0.02 0.30 0.12 -0.51 4.01 3.90 1oevA1 PRO 210 HA -0.06 0.14 0.41 -0.51 4.44 4.42 1oevA1 PRO 210 HB2 -0.03 -0.05 -0.21 -0.04 2.28 1.94 1oevA1 PRO 210 HB3 -0.07 -0.04 -0.38 -0.04 2.02 1.49 1oevA1 PRO 210 HG2 -0.04 -0.02 -0.06 -0.04 2.03 1.86 1oevA1 PRO 210 HG3 -0.06 0.01 -0.05 -0.04 2.03 1.89 1oevA1 PRO 210 HD2 -0.04 0.13 0.11 -0.04 3.68 3.83 1oevA1 PRO 210 HD3 -0.04 0.13 0.17 -0.04 3.65 3.87 1oevA1 VAL 211 H -0.02 0.22 0.26 -0.55 8.24 8.15 1oevA1 VAL 211 HA 0.01 0.07 0.66 -0.75 4.13 4.12 1oevA1 VAL 211 HB 0.03 0.19 0.11 -0.04 2.12 2.41 1oevA1 VAL 211 HG13 0.21 -0.01 -0.03 -0.04 0.97 1.10 1oevA1 VAL 211 HG23 0.04 -0.03 -0.19 -0.04 0.95 0.73 1oevA1 VAL 212 H 0.01 0.56 0.36 -0.55 8.24 8.62 1oevA1 VAL 212 HA -0.01 0.24 0.91 -0.75 4.13 4.52 1oevA1 VAL 212 HB -0.05 -0.06 0.23 -0.04 2.12 2.20 1oevA1 VAL 212 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.60 1oevA1 VAL 212 HG23 -0.18 0.02 -0.06 -0.04 0.95 0.69 1oevA1 VAL 213 H 0.03 0.86 0.39 -0.55 8.24 8.97 1oevA1 VAL 213 HA -0.08 0.21 1.01 -0.75 4.13 4.51 1oevA1 VAL 213 HB -0.00 -0.02 0.08 -0.04 2.12 2.13 1oevA1 VAL 213 HG13 -0.20 -0.04 -0.04 -0.04 0.97 0.65 1oevA1 VAL 213 HG23 0.05 0.04 -0.21 -0.04 0.95 0.79 1oevA1 HIS 214 H -0.21 0.66 0.26 -0.55 8.41 8.57 1oevA1 HIS 214 HA -0.04 0.18 0.54 -0.75 4.63 4.55 1oevA1 HIS 214 HB2 -0.05 0.11 -0.26 -0.04 3.26 3.02 1oevA1 HIS 214 HB3 -0.01 0.06 -0.35 -0.04 3.20 2.85 1oevA1 HIS 214 HD2 0.01 0.04 -0.22 -0.04 6.97 6.76 1oevA1 HIS 214 HE1 0.11 0.01 -0.12 -0.04 7.75 7.71 1oevA1 SER 216 HA 0.09 0.18 0.34 -0.75 4.49 4.35 1oevA1 SER 216 HB2 0.07 -0.00 0.13 -0.04 3.95 4.11 1oevA1 SER 216 HB3 0.11 -0.15 0.13 -0.04 3.93 3.98 1oevA1 ALA 217 H 0.05 0.01 0.20 -0.55 8.40 8.11 1oevA1 ALA 217 HA 0.26 0.24 0.84 -0.75 4.34 4.93 1oevA1 ALA 217 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.32 1oevA1 GLY 218 H 0.01 -0.03 0.09 -0.55 8.43 7.95 1oevA1 GLY 218 HA2 0.00 -0.13 0.27 -0.51 4.01 3.65 1oevA1 GLY 218 HA3 0.02 0.38 0.28 -0.51 4.01 4.17 1oevA1 ILE 219 H -0.05 -0.22 -0.05 -0.55 8.25 7.38 1oevA1 ILE 219 HA -0.01 0.29 0.64 -0.75 4.18 4.34 1oevA1 ILE 219 HB -0.00 0.08 -0.45 -0.04 1.89 1.47 1oevA1 ILE 219 HG12 -0.04 -0.14 -0.21 -0.04 1.49 1.06 1oevA1 ILE 219 HG13 -0.04 -0.12 -0.17 -0.04 1.21 0.83 1oevA1 ILE 219 HG23 -0.02 0.06 -0.40 -0.04 0.93 0.52 1oevA1 ILE 219 HD13 -0.03 0.05 -0.16 -0.04 0.88 0.70 1oevA1 GLY 220 H -0.09 -0.02 0.11 -0.55 8.43 7.88 1oevA1 GLY 220 HA2 -0.05 0.06 0.49 -0.51 4.01 4.00 1oevA1 GLY 220 HA3 -0.13 0.11 0.39 -0.51 4.01 3.87 1oevA1 ARG 221 H -0.33 0.18 0.11 -0.55 8.46 7.86 1oevA1 ARG 221 HA -0.51 0.11 0.51 -0.75 4.34 3.70 1oevA1 ARG 221 HB2 -0.49 -0.01 0.01 -0.04 1.90 1.36 1oevA1 ARG 221 HB3 -0.88 0.09 0.03 -0.04 1.80 1.00 1oevA1 ARG 221 HG2 -2.67 0.03 0.04 -0.04 1.67 -0.97 1oevA1 ARG 221 HG3 -0.84 -0.15 0.08 -0.04 1.67 0.72 1oevA1 ARG 221 HD2 -0.62 0.00 -0.03 -0.04 3.22 2.53 1oevA1 ARG 221 HD3 -1.40 0.11 0.06 -0.04 3.22 1.95 1oevA1 SER 222 H -0.14 -0.02 -0.29 -0.55 8.46 7.47 1oevA1 SER 222 HA -0.01 0.14 0.34 -0.75 4.49 4.21 1oevA1 SER 222 HB2 -0.04 -0.05 -0.44 -0.04 3.95 3.38 1oevA1 SER 222 HB3 -0.02 0.19 -0.23 -0.04 3.93 3.82 1oevA1 GLY 223 H -0.02 0.06 -0.81 -0.55 8.43 7.11 1oevA1 GLY 223 HA2 0.01 0.11 0.32 -0.51 4.01 3.95 1oevA1 GLY 223 HA3 0.03 0.11 0.24 -0.51 4.01 3.88 1oevA1 THR 224 H 0.05 0.37 -0.19 -0.55 8.28 7.95 1oevA1 THR 224 HA 0.13 0.00 0.36 -0.75 4.39 4.13 1oevA1 THR 224 HB 0.12 0.19 0.19 -0.04 4.32 4.78 1oevA1 THR 224 HG23 0.34 -0.01 -0.10 -0.04 1.22 1.40 1oevA1 PHE 225 H 0.35 0.46 -0.26 -0.55 8.34 8.33 1oevA1 PHE 225 HA 0.23 0.00 0.32 -0.75 4.62 4.43 1oevA1 PHE 225 HB2 0.26 -0.00 0.05 -0.04 3.15 3.42 1oevA1 PHE 225 HB3 0.01 0.13 0.08 -0.04 3.06 3.24 1oevA1 PHE 225 HD2 -0.22 0.01 -0.15 -0.04 7.28 6.88 1oevA1 PHE 225 HE2 -0.21 0.02 -0.12 -0.04 7.38 7.04 1oevA1 PHE 225 HZ -0.27 0.03 -0.06 -0.04 7.32 6.97 1oevA1 CYS 226 H 0.05 0.47 -0.21 -0.55 8.50 8.26 1oevA1 CYS 226 HA -0.53 0.06 0.40 -0.75 4.58 3.75 1oevA1 CYS 226 HB2 -0.24 0.06 0.06 -0.04 2.97 2.80 1oevA1 CYS 226 HB3 -0.88 -0.01 -0.05 -0.04 2.97 1.98 1oevA1 LEU 227 H -0.04 0.72 -0.11 -0.55 8.37 8.40 1oevA1 LEU 227 HA -0.02 0.01 0.34 -0.75 4.35 3.93 1oevA1 LEU 227 HB2 0.03 0.06 0.02 -0.04 1.64 1.70 1oevA1 LEU 227 HB3 0.04 0.04 0.08 -0.04 1.64 1.75 1oevA1 LEU 227 HG -0.00 -0.03 -0.19 -0.04 1.64 1.37 1oevA1 LEU 227 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 1oevA1 LEU 227 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.81 1oevA1 ALA 228 H -0.02 0.56 -0.22 -0.55 8.40 8.17 1oevA1 ALA 228 HA -0.04 -0.01 0.38 -0.75 4.34 3.91 1oevA1 ALA 228 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1oevA1 ASP 229 H -0.23 0.50 -0.14 -0.55 8.40 7.98 1oevA1 ASP 229 HA -0.12 0.02 0.36 -0.75 4.63 4.13 1oevA1 ASP 229 HB2 -0.45 0.03 0.10 -0.04 2.71 2.35 1oevA1 ASP 229 HB3 -0.11 0.05 0.13 -0.04 2.70 2.73 1oevA1 THR 230 H -0.01 0.61 -0.15 -0.55 8.28 8.18 1oevA1 THR 230 HA 0.06 0.07 0.39 -0.75 4.39 4.16 1oevA1 THR 230 HB 0.04 0.10 0.10 -0.04 4.32 4.52 1oevA1 THR 230 HG23 0.06 -0.03 -0.16 -0.04 1.22 1.04 1oevA1 CYS 231 H -0.01 0.58 -0.17 -0.55 8.50 8.35 1oevA1 CYS 231 HA -0.00 -0.05 0.30 -0.75 4.58 4.08 1oevA1 CYS 231 HB2 -0.03 0.14 0.15 -0.04 2.97 3.18 1oevA1 CYS 231 HB3 -0.03 -0.05 -0.05 -0.04 2.97 2.79 1oevA1 LEU 232 H -0.01 0.53 -0.24 -0.55 8.37 8.10 1oevA1 LEU 232 HA 0.01 0.01 0.41 -0.75 4.35 4.02 1oevA1 LEU 232 HB2 0.01 0.13 0.12 -0.04 1.64 1.86 1oevA1 LEU 232 HB3 0.04 0.01 -0.03 -0.04 1.64 1.63 1oevA1 LEU 232 HG -0.01 0.01 0.05 -0.04 1.64 1.65 1oevA1 LEU 232 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.81 1oevA1 LEU 232 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1oevA1 LEU 233 H 0.00 0.50 -0.12 -0.55 8.37 8.20 1oevA1 LEU 233 HA -0.01 0.05 0.45 -0.75 4.35 4.09 1oevA1 LEU 233 HB2 0.01 0.10 0.22 -0.04 1.64 1.92 1oevA1 LEU 233 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.56 1oevA1 LEU 233 HG -0.01 -0.02 0.00 -0.04 1.64 1.58 1oevA1 LEU 233 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1oevA1 LEU 233 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1oevA1 LEU 234 H 0.01 0.54 -0.15 -0.55 8.37 8.22 1oevA1 LEU 234 HA 0.00 0.04 0.42 -0.75 4.35 4.05 1oevA1 LEU 234 HB2 0.01 0.13 0.12 -0.04 1.64 1.85 1oevA1 LEU 234 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.49 1oevA1 LEU 234 HG 0.02 0.19 0.01 -0.04 1.64 1.82 1oevA1 LEU 234 HD13 0.02 -0.05 -0.09 -0.04 0.93 0.78 1oevA1 LEU 234 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 1oevA1 MET 235 H -0.00 0.46 -0.16 -0.55 8.47 8.22 1oevA1 MET 235 HA -0.00 -0.04 0.58 -0.75 4.52 4.31 1oevA1 MET 235 HB2 0.00 0.14 0.15 -0.04 2.15 2.40 1oevA1 MET 235 HB3 0.00 -0.03 0.07 -0.04 2.03 2.03 1oevA1 MET 235 HG2 -0.00 0.07 0.12 -0.04 2.63 2.78 1oevA1 MET 235 HG3 -0.00 0.12 0.11 -0.04 2.56 2.74 1oevA1 MET 235 HE3 -0.01 -0.04 -0.04 -0.04 2.10 1.96 1oevA1 ASP 236 H -0.00 0.35 -0.30 -0.55 8.40 7.90 1oevA1 ASP 236 HA -0.01 0.07 0.56 -0.75 4.63 4.49 1oevA1 ASP 236 HB2 -0.01 0.11 0.21 -0.04 2.71 2.98 1oevA1 ASP 236 HB3 -0.02 -0.02 -0.04 -0.04 2.70 2.58 1oevA1 LYS 237 H -0.01 0.16 -0.28 -0.55 8.42 7.74 1oevA1 LYS 237 HA -0.01 0.08 0.53 -0.75 4.32 4.16 1oevA1 LYS 237 HB2 -0.01 0.17 0.08 -0.04 1.87 2.08 1oevA1 LYS 237 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.71 1oevA1 LYS 237 HG2 -0.01 -0.08 -0.02 -0.04 1.46 1.31 1oevA1 LYS 237 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.41 1oevA1 LYS 237 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.54 1oevA1 LYS 237 HD3 -0.00 -0.09 -0.04 -0.04 1.68 1.51 1oevA1 LYS 237 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.86 1oevA1 LYS 237 HE3 -0.01 0.11 -0.04 -0.04 2.99 3.00 1oevA1 ARG 238 H -0.00 0.48 -0.03 -0.55 8.46 8.36 1oevA1 ARG 238 HA -0.00 0.00 0.38 -0.75 4.34 3.97 1oevA1 ARG 238 HB2 0.00 0.13 -0.09 -0.04 1.90 1.90 1oevA1 ARG 238 HB3 0.00 -0.24 -0.15 -0.04 1.80 1.37 1oevA1 ARG 238 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1oevA1 ARG 238 HG3 0.00 0.11 0.02 -0.04 1.67 1.76 1oevA1 ARG 238 HD2 0.01 0.03 -0.13 -0.04 3.22 3.08 1oevA1 ARG 238 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.06 1oevA1 LYS 239 H -0.00 0.07 0.14 -0.55 8.42 8.07 1oevA1 LYS 239 HA -0.00 0.17 0.54 -0.75 4.32 4.27 1oevA1 LYS 239 HB2 0.00 -0.08 0.12 -0.04 1.87 1.87 1oevA1 LYS 239 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1oevA1 LYS 239 HG2 -0.00 0.04 0.06 -0.04 1.46 1.52 1oevA1 LYS 239 HG3 -0.00 0.05 0.08 -0.04 1.46 1.54 1oevA1 LYS 239 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 1oevA1 LYS 239 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1oevA1 LYS 239 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 1oevA1 LYS 239 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1oevA1 ASP 240 H 0.00 0.04 -0.16 -0.55 8.40 7.74 1oevA1 ASP 240 HA 0.00 0.27 0.88 -0.75 4.63 5.03 1oevA1 ASP 240 HB2 0.00 0.05 -0.01 -0.04 2.71 2.70 1oevA1 ASP 240 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1oevA1 PRO 241 HA 0.00 0.10 0.45 -0.51 4.44 4.48 1oevA1 PRO 241 HB2 0.00 -0.05 0.00 -0.04 2.28 2.19 1oevA1 PRO 241 HB3 -0.00 0.38 0.20 -0.04 2.02 2.56 1oevA1 PRO 241 HG2 0.00 -0.09 0.08 -0.04 2.03 1.98 1oevA1 PRO 241 HG3 -0.00 0.16 0.07 -0.04 2.03 2.22 1oevA1 PRO 241 HD2 0.00 0.08 0.19 -0.04 3.68 3.90 1oevA1 PRO 241 HD3 -0.00 0.41 -0.25 -0.04 3.65 3.77 1oevA1 SER 242 H 0.01 0.14 -0.26 -0.55 8.46 7.80 1oevA1 SER 242 HA 0.01 0.07 0.45 -0.75 4.49 4.27 1oevA1 SER 242 HB2 0.02 0.07 0.10 -0.04 3.95 4.09 1oevA1 SER 242 HB3 0.01 0.01 0.07 -0.04 3.93 3.99 1oevA1 SER 243 H 0.01 0.40 -0.49 -0.55 8.46 7.83 1oevA1 SER 243 HA 0.01 0.08 0.58 -0.75 4.49 4.41 1oevA1 SER 243 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1oevA1 SER 243 HB3 0.01 -0.06 0.06 -0.04 3.93 3.89 1oevA1 VAL 244 H 0.01 0.43 -0.34 -0.55 8.24 7.79 1oevA1 VAL 244 HA 0.01 -0.01 0.48 -0.75 4.13 3.85 1oevA1 VAL 244 HB -0.00 0.09 0.14 -0.04 2.12 2.31 1oevA1 VAL 244 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1oevA1 VAL 244 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 1oevA1 ASP 245 H 0.01 0.20 0.16 -0.55 8.40 8.23 1oevA1 ASP 245 HA 0.01 0.14 0.80 -0.75 4.63 4.82 1oevA1 ASP 245 HB2 0.02 0.22 -0.01 -0.04 2.71 2.90 1oevA1 ASP 245 HB3 0.02 -0.03 0.20 -0.04 2.70 2.86 1oevA1 ILE 246 H -0.08 0.26 0.11 -0.55 8.25 7.99 1oevA1 ILE 246 HA -0.04 0.10 0.29 -0.75 4.18 3.77 1oevA1 ILE 246 HB -0.24 0.09 0.07 -0.04 1.89 1.76 1oevA1 ILE 246 HG12 -0.09 -0.02 -0.13 -0.04 1.49 1.22 1oevA1 ILE 246 HG13 -0.08 0.04 -0.00 -0.04 1.21 1.13 1oevA1 ILE 246 HG23 -0.68 0.01 -0.00 -0.04 0.93 0.21 1oevA1 ILE 246 HD13 -0.25 0.00 -0.17 -0.04 0.88 0.42 1oevA1 LYS 247 H 0.04 0.09 -0.18 -0.55 8.42 7.81 1oevA1 LYS 247 HA 0.11 0.10 0.42 -0.75 4.32 4.20 1oevA1 LYS 247 HB2 0.09 0.00 0.03 -0.04 1.87 1.95 1oevA1 LYS 247 HB3 0.11 0.09 -0.00 -0.04 1.79 1.94 1oevA1 LYS 247 HG2 0.26 0.03 -0.02 -0.04 1.46 1.68 1oevA1 LYS 247 HG3 0.22 -0.09 0.02 -0.04 1.46 1.57 1oevA1 LYS 247 HD2 0.13 0.07 -0.02 -0.04 1.69 1.83 1oevA1 LYS 247 HD3 0.22 -0.02 -0.02 -0.04 1.68 1.82 1oevA1 LYS 247 HE2 0.08 0.05 -0.02 -0.04 2.99 3.06 1oevA1 LYS 247 HE3 0.09 0.03 -0.01 -0.04 2.99 3.05 1oevA1 LYS 248 H 0.04 0.12 -0.23 -0.55 8.42 7.79 1oevA1 LYS 248 HA 0.05 0.10 0.47 -0.75 4.32 4.19 1oevA1 LYS 248 HB2 0.03 0.09 0.15 -0.04 1.87 2.10 1oevA1 LYS 248 HB3 0.04 0.03 -0.00 -0.04 1.79 1.82 1oevA1 LYS 248 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 1oevA1 LYS 248 HG3 0.04 -0.09 0.00 -0.04 1.46 1.37 1oevA1 LYS 248 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 1oevA1 LYS 248 HD3 0.03 0.03 0.02 -0.04 1.68 1.71 1oevA1 LYS 248 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1oevA1 LYS 248 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1oevA1 VAL 249 H 0.04 0.41 -0.12 -0.55 8.24 8.02 1oevA1 VAL 249 HA 0.06 0.06 0.46 -0.75 4.13 3.96 1oevA1 VAL 249 HB 0.02 0.06 0.09 -0.04 2.12 2.25 1oevA1 VAL 249 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1oevA1 VAL 249 HG23 0.02 0.04 -0.05 -0.04 0.95 0.93 1oevA1 LEU 250 H 0.06 0.56 -0.13 -0.55 8.37 8.32 1oevA1 LEU 250 HA 0.09 -0.00 0.30 -0.75 4.35 3.98 1oevA1 LEU 250 HB2 0.09 -0.03 0.08 -0.04 1.64 1.74 1oevA1 LEU 250 HB3 0.10 0.08 0.16 -0.04 1.64 1.93 1oevA1 LEU 250 HG 0.11 0.04 -0.21 -0.04 1.64 1.55 1oevA1 LEU 250 HD13 0.11 0.05 -0.07 -0.04 0.93 0.98 1oevA1 LEU 250 HD23 0.19 -0.00 -0.04 -0.04 0.89 0.99 1oevA1 LEU 251 H 0.08 0.45 -0.23 -0.55 8.37 8.12 1oevA1 LEU 251 HA 0.08 0.04 0.35 -0.75 4.35 4.05 1oevA1 LEU 251 HB2 0.06 0.08 0.18 -0.04 1.64 1.92 1oevA1 LEU 251 HB3 0.05 0.01 -0.08 -0.04 1.64 1.58 1oevA1 LEU 251 HG 0.02 0.03 -0.07 -0.04 1.64 1.59 1oevA1 LEU 251 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.85 1oevA1 LEU 251 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1oevA1 GLU 252 H 0.09 0.46 -0.23 -0.55 8.60 8.38 1oevA1 GLU 252 HA 0.11 0.02 0.52 -0.75 4.29 4.19 1oevA1 GLU 252 HB2 0.10 0.02 0.15 -0.04 2.09 2.32 1oevA1 GLU 252 HB3 0.13 0.13 0.22 -0.04 1.99 2.42 1oevA1 GLU 252 HG2 0.14 -0.09 0.02 -0.04 2.34 2.37 1oevA1 GLU 252 HG3 0.28 0.02 -0.16 -0.04 2.34 2.44 1oevA1 MET 253 H 0.16 0.59 -0.08 -0.55 8.47 8.59 1oevA1 MET 253 HA 0.37 0.01 0.42 -0.75 4.52 4.56 1oevA1 MET 253 HB2 0.13 0.13 0.12 -0.04 2.15 2.48 1oevA1 MET 253 HB3 0.14 -0.06 -0.03 -0.04 2.03 2.04 1oevA1 MET 253 HG2 0.13 -0.03 -0.06 -0.04 2.63 2.63 1oevA1 MET 253 HG3 0.11 0.13 -0.03 -0.04 2.56 2.73 1oevA1 MET 253 HE3 0.01 0.00 -0.21 -0.04 2.10 1.86 1oevA1 ARG 254 H 0.16 0.47 -0.27 -0.55 8.46 8.27 1oevA1 ARG 254 HA 0.20 0.22 0.53 -0.75 4.34 4.53 1oevA1 ARG 254 HB2 0.11 0.09 0.18 -0.04 1.90 2.25 1oevA1 ARG 254 HB3 0.14 -0.08 0.12 -0.04 1.80 1.93 1oevA1 ARG 254 HG2 0.12 -0.11 0.10 -0.04 1.67 1.74 1oevA1 ARG 254 HG3 0.11 0.09 0.02 -0.04 1.67 1.85 1oevA1 ARG 254 HD2 0.07 0.00 -0.06 -0.04 3.22 3.20 1oevA1 ARG 254 HD3 0.08 -0.05 0.04 -0.04 3.22 3.25 1oevA1 LYS 255 H 0.15 0.42 -0.51 -0.55 8.42 7.93 1oevA1 LYS 255 HA 0.25 -0.01 0.58 -0.75 4.32 4.38 1oevA1 LYS 255 HB2 -0.48 0.19 0.13 -0.04 1.87 1.66 1oevA1 LYS 255 HB3 -0.30 -0.09 0.09 -0.04 1.79 1.45 1oevA1 LYS 255 HG2 0.05 -0.08 0.07 -0.04 1.46 1.46 1oevA1 LYS 255 HG3 0.04 0.20 0.18 -0.04 1.46 1.84 1oevA1 LYS 255 HD2 -0.02 0.04 0.12 -0.04 1.69 1.78 1oevA1 LYS 255 HD3 -0.09 -0.05 0.06 -0.04 1.68 1.55 1oevA1 LYS 255 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1oevA1 LYS 255 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1oevA1 PHE 256 H 0.36 0.42 -0.25 -0.55 8.34 8.32 1oevA1 PHE 256 HA 0.27 0.10 0.77 -0.75 4.62 5.01 1oevA1 PHE 256 HB2 0.13 0.05 0.09 -0.04 3.15 3.38 1oevA1 PHE 256 HB3 0.11 0.18 0.03 -0.04 3.06 3.34 1oevA1 PHE 256 HD2 0.16 0.10 0.13 -0.04 7.28 7.63 1oevA1 PHE 256 HE2 0.09 -0.01 0.02 -0.04 7.38 7.43 1oevA1 PHE 256 HZ 0.05 -0.04 0.07 -0.04 7.32 7.37 1oevA1 ARG 257 H 0.28 0.34 0.08 -0.55 8.46 8.61 1oevA1 ARG 257 HA -0.37 0.00 0.43 -0.75 4.34 3.64 1oevA1 ARG 257 HB2 0.02 0.05 -0.15 -0.04 1.90 1.78 1oevA1 ARG 257 HB3 0.03 -0.05 -0.05 -0.04 1.80 1.69 1oevA1 ARG 257 HG2 -0.09 0.14 -0.15 -0.04 1.67 1.53 1oevA1 ARG 257 HG3 -0.16 -0.06 0.02 -0.04 1.67 1.43 1oevA1 ARG 257 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1oevA1 ARG 257 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1oevA1 MET 258 H -0.52 0.15 0.10 -0.55 8.47 7.64 1oevA1 MET 258 HA 0.09 0.15 0.44 -0.75 4.52 4.44 1oevA1 MET 258 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 1oevA1 MET 258 HB3 -0.16 0.02 0.10 -0.04 2.03 1.95 1oevA1 MET 258 HG2 -0.25 0.12 0.12 -0.04 2.63 2.58 1oevA1 MET 258 HG3 -0.07 -0.05 -0.12 -0.04 2.56 2.29 1oevA1 MET 258 HE3 0.02 0.04 -0.03 -0.04 2.10 2.09 1oevA1 GLY 259 H 0.07 0.21 0.17 -0.55 8.43 8.34 1oevA1 GLY 259 HA2 0.06 0.06 0.22 -0.51 4.01 3.85 1oevA1 GLY 259 HA3 0.03 0.01 -0.02 -0.51 4.01 3.51 1oevA1 LEU 260 H 0.07 0.17 -0.33 -0.55 8.37 7.73 1oevA1 LEU 260 HA 0.04 0.14 0.39 -0.75 4.35 4.17 1oevA1 LEU 260 HB2 0.09 0.00 0.02 -0.04 1.64 1.71 1oevA1 LEU 260 HB3 0.06 -0.12 -0.02 -0.04 1.64 1.52 1oevA1 LEU 260 HG 0.07 0.23 -0.18 -0.04 1.64 1.72 1oevA1 LEU 260 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.76 1oevA1 LEU 260 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.74 1oevA1 ILE 261 H 0.04 0.33 0.29 -0.55 8.25 8.36 1oevA1 ILE 261 HA 0.05 -0.13 0.44 -0.75 4.18 3.78 1oevA1 ILE 261 HB 0.24 0.28 0.39 -0.04 1.89 2.76 1oevA1 ILE 261 HG12 0.11 0.07 -0.51 -0.04 1.49 1.12 1oevA1 ILE 261 HG13 0.14 -0.03 -0.13 -0.04 1.21 1.15 1oevA1 ILE 261 HG23 0.07 -0.05 -0.18 -0.04 0.93 0.72 1oevA1 ILE 261 HD13 0.08 0.02 -0.18 -0.04 0.88 0.76 1oevA1 GLN 262 H -0.01 -0.07 0.13 -0.55 8.47 7.98 1oevA1 GLN 262 HA 0.13 0.36 0.41 -0.75 4.36 4.51 1oevA1 GLN 262 HB2 -0.04 -0.14 0.07 -0.04 2.15 2.00 1oevA1 GLN 262 HB3 -0.01 0.04 0.00 -0.04 2.02 2.01 1oevA1 GLN 262 HG2 -0.00 0.21 -0.06 -0.04 2.40 2.50 1oevA1 GLN 262 HG3 -0.03 -0.12 -0.14 -0.04 2.39 2.06 1oevA1 GLN 262 HE21 -0.16 0.01 -0.01 -0.04 6.97 6.77 1oevA1 GLN 262 HE22 -0.08 0.10 -0.03 -0.04 7.69 7.64 1oevA1 THR 263 H -0.18 0.01 0.04 -0.55 8.28 7.60 1oevA1 THR 263 HA -0.34 0.33 0.66 -0.75 4.39 4.28 1oevA1 THR 263 HB -0.13 -0.06 0.16 -0.04 4.32 4.26 1oevA1 THR 263 HG23 -0.03 0.05 -0.16 -0.04 1.22 1.04 1oevA1 ALA 264 H -0.32 0.27 0.11 -0.55 8.40 7.92 1oevA1 ALA 264 HA -0.27 0.15 0.47 -0.75 4.34 3.93 1oevA1 ALA 264 HB3 0.08 0.03 -0.06 -0.04 1.41 1.42 1oevA1 ASP 265 H -0.15 0.11 -0.18 -0.55 8.40 7.63 1oevA1 ASP 265 HA -0.23 0.14 0.49 -0.75 4.63 4.26 1oevA1 ASP 265 HB2 -0.08 -0.02 0.06 -0.04 2.71 2.63 1oevA1 ASP 265 HB3 -0.08 0.06 -0.16 -0.04 2.70 2.48 1oevA1 GLN 266 H -0.12 0.04 -0.33 -0.55 8.47 7.52 1oevA1 GLN 266 HA 0.09 0.13 0.51 -0.75 4.36 4.33 1oevA1 GLN 266 HB2 -0.06 -0.10 0.14 -0.04 2.15 2.08 1oevA1 GLN 266 HB3 0.05 0.07 -0.02 -0.04 2.02 2.08 1oevA1 GLN 266 HG2 0.18 0.09 -0.02 -0.04 2.40 2.61 1oevA1 GLN 266 HG3 0.05 0.01 -0.06 -0.04 2.39 2.35 1oevA1 GLN 266 HE21 -0.16 -0.09 -0.02 -0.04 6.97 6.66 1oevA1 GLN 266 HE22 -0.01 0.18 -0.06 -0.04 7.69 7.75 1oevA1 LEU 267 H -0.11 0.38 -0.20 -0.55 8.37 7.89 1oevA1 LEU 267 HA 0.16 0.07 0.42 -0.75 4.35 4.24 1oevA1 LEU 267 HB2 0.15 0.08 0.06 -0.04 1.64 1.89 1oevA1 LEU 267 HB3 0.09 0.08 0.14 -0.04 1.64 1.92 1oevA1 LEU 267 HG 0.59 -0.04 -0.20 -0.04 1.64 1.95 1oevA1 LEU 267 HD13 0.36 0.00 -0.04 -0.04 0.93 1.22 1oevA1 LEU 267 HD23 0.54 0.01 -0.09 -0.04 0.89 1.31 1oevA1 ARG 268 H -0.40 0.53 -0.11 -0.55 8.46 7.92 1oevA1 ARG 268 HA -1.25 0.01 0.32 -0.75 4.34 2.67 1oevA1 ARG 268 HB2 -1.89 -0.00 0.12 -0.04 1.90 0.08 1oevA1 ARG 268 HB3 -0.58 0.06 0.16 -0.04 1.80 1.40 1oevA1 ARG 268 HG2 -0.22 0.03 -0.20 -0.04 1.67 1.24 1oevA1 ARG 268 HG3 -0.94 -0.03 0.01 -0.04 1.67 0.67 1oevA1 ARG 268 HD2 -1.00 -0.05 -0.01 -0.04 3.22 2.12 1oevA1 ARG 268 HD3 -0.35 0.01 -0.02 -0.04 3.22 2.82 1oevA1 PHE 269 H -0.02 0.54 -0.20 -0.55 8.34 8.11 1oevA1 PHE 269 HA -0.11 0.03 0.42 -0.75 4.62 4.20 1oevA1 PHE 269 HB2 -0.15 0.07 0.12 -0.04 3.15 3.14 1oevA1 PHE 269 HB3 -0.07 0.07 0.14 -0.04 3.06 3.15 1oevA1 PHE 269 HD2 -0.14 0.08 -0.11 -0.04 7.28 7.07 1oevA1 PHE 269 HE2 -0.52 -0.00 -0.25 -0.04 7.38 6.56 1oevA1 PHE 269 HZ -0.38 -0.07 -0.03 -0.04 7.32 6.79 1oevA1 SER 270 H 0.12 0.50 -0.28 -0.55 8.46 8.25 1oevA1 SER 270 HA -0.05 0.01 0.40 -0.75 4.49 4.09 1oevA1 SER 270 HB2 0.13 0.08 0.11 -0.04 3.95 4.23 1oevA1 SER 270 HB3 0.05 -0.04 -0.01 -0.04 3.93 3.89 1oevA1 TYR 271 H 0.31 0.56 -0.06 -0.55 8.29 8.55 1oevA1 TYR 271 HA 0.04 -0.01 0.49 -0.75 4.56 4.32 1oevA1 TYR 271 HB2 0.20 0.26 0.22 -0.04 3.06 3.70 1oevA1 TYR 271 HB3 0.19 -0.04 -0.07 -0.04 2.98 3.02 1oevA1 TYR 271 HD2 0.31 0.17 -0.01 -0.04 7.15 7.59 1oevA1 TYR 271 HE2 0.30 0.00 -0.05 -0.04 6.85 7.06 1oevA1 LEU 272 H -0.08 0.55 -0.14 -0.55 8.37 8.15 1oevA1 LEU 272 HA -0.40 -0.02 0.38 -0.75 4.35 3.56 1oevA1 LEU 272 HB2 -0.19 0.11 0.15 -0.04 1.64 1.67 1oevA1 LEU 272 HB3 -0.41 0.08 0.07 -0.04 1.64 1.33 1oevA1 LEU 272 HG -0.20 -0.06 0.02 -0.04 1.64 1.36 1oevA1 LEU 272 HD13 -0.28 -0.01 0.02 -0.04 0.93 0.62 1oevA1 LEU 272 HD23 -0.04 0.00 0.00 -0.04 0.89 0.82 1oevA1 ALA 273 H -0.39 0.59 -0.13 -0.55 8.40 7.93 1oevA1 ALA 273 HA -0.25 -0.04 0.43 -0.75 4.34 3.73 1oevA1 ALA 273 HB3 -0.27 0.02 0.08 -0.04 1.41 1.20 1oevA1 VAL 274 H -0.12 0.55 -0.12 -0.55 8.24 8.00 1oevA1 VAL 274 HA -0.05 0.07 0.38 -0.75 4.13 3.77 1oevA1 VAL 274 HB -0.09 0.03 0.17 -0.04 2.12 2.19 1oevA1 VAL 274 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 1oevA1 VAL 274 HG23 -0.06 0.04 0.04 -0.04 0.95 0.92 1oevA1 ILE 275 H -0.10 0.63 -0.12 -0.55 8.25 8.11 1oevA1 ILE 275 HA -0.03 0.01 0.36 -0.75 4.18 3.76 1oevA1 ILE 275 HB -0.19 0.10 0.16 -0.04 1.89 1.92 1oevA1 ILE 275 HG12 -0.01 -0.15 -0.04 -0.04 1.49 1.25 1oevA1 ILE 275 HG13 -0.03 0.05 0.01 -0.04 1.21 1.20 1oevA1 ILE 275 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1oevA1 ILE 275 HD13 -0.18 -0.01 -0.18 -0.04 0.88 0.48 1oevA1 GLU 276 H -0.11 0.60 -0.03 -0.55 8.60 8.52 1oevA1 GLU 276 HA -0.01 0.03 0.46 -0.75 4.29 4.02 1oevA1 GLU 276 HB2 -0.10 0.09 0.12 -0.04 2.09 2.17 1oevA1 GLU 276 HB3 -0.03 -0.05 -0.05 -0.04 1.99 1.82 1oevA1 GLU 276 HG2 -0.11 0.09 0.09 -0.04 2.34 2.36 1oevA1 GLU 276 HG3 -0.07 -0.11 0.02 -0.04 2.34 2.14 1oevA1 GLY 277 H -0.02 0.57 -0.21 -0.55 8.43 8.22 1oevA1 GLY 277 HA2 0.18 -0.01 0.49 -0.51 4.01 4.16 1oevA1 GLY 277 HA3 0.09 0.07 0.29 -0.51 4.01 3.94 1oevA1 ALA 278 H 0.03 0.55 -0.13 -0.55 8.40 8.30 1oevA1 ALA 278 HA 0.04 0.07 0.49 -0.75 4.34 4.19 1oevA1 ALA 278 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 1oevA1 LYS 279 H 0.04 0.29 -0.21 -0.55 8.42 7.99 1oevA1 LYS 279 HA 0.02 0.06 0.35 -0.75 4.32 3.99 1oevA1 LYS 279 HB2 0.05 0.05 0.11 -0.04 1.87 2.05 1oevA1 LYS 279 HB3 0.04 -0.05 0.01 -0.04 1.79 1.74 1oevA1 LYS 279 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1oevA1 LYS 279 HG3 0.01 0.15 0.08 -0.04 1.46 1.66 1oevA1 LYS 279 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1oevA1 LYS 279 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1oevA1 LYS 279 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1oevA1 LYS 279 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1oevA1 PHE 280 H 0.21 0.24 -0.31 -0.55 8.34 7.92 1oevA1 PHE 280 HA 0.01 -0.04 0.47 -0.75 4.62 4.31 1oevA1 PHE 280 HB2 0.07 -0.05 0.11 -0.04 3.15 3.25 1oevA1 PHE 280 HB3 0.09 0.07 0.12 -0.04 3.06 3.30 1oevA1 PHE 280 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.09 1oevA1 PHE 280 HE2 -0.07 -0.04 -0.04 -0.04 7.38 7.20 1oevA1 PHE 280 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.22 1oevA1 ILE 281 H 0.15 0.34 -0.17 -0.55 8.25 8.01 1oevA1 ILE 281 HA -0.09 -0.14 0.23 -0.75 4.18 3.43 1oevA1 ILE 281 HB 0.02 0.11 0.12 -0.04 1.89 2.10 1oevA1 ILE 281 HG12 -0.09 -0.08 -0.01 -0.04 1.49 1.27 1oevA1 ILE 281 HG13 0.06 -0.08 0.01 -0.04 1.21 1.17 1oevA1 ILE 281 HG23 -0.04 -0.02 0.03 -0.04 0.93 0.85 1oevA1 ILE 281 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.78