============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 9 0.900 -84.520 39.432 44.324 -99.200 -91.000 HIS 16 0.900 -70.449 22.396 35.558 -99.200 -91.000 PHE 19 1.000 -81.627 18.390 41.631 -99.200 -91.000 HIS 23 0.900 -78.576 27.522 45.338 -99.200 -91.000 HIS 29 0.900 -82.879 46.687 49.885 -99.200 -91.000 PHE 43 1.000 -84.745 27.427 51.321 -99.200 -91.000 HIS 45 0.900 -79.890 18.986 50.583 -99.200 -91.000 TYR 49 0.840 -91.778 20.490 54.895 -99.200 -91.000 HIS 54 0.900 -95.241 35.314 47.005 -99.200 -91.000 PHE 70 1.000 -73.076 47.874 63.059 -99.200 -91.000 PHE 83 1.000 -87.839 31.260 60.723 -99.200 -91.000 TYR 88 0.840 -83.662 16.320 58.227 -99.200 -91.000 TYR 89 0.840 -76.383 16.863 56.740 -99.200 -91.000 TYR 90 0.840 -79.531 17.526 53.965 -99.200 -91.000 PHE 95 1.000 -81.374 24.119 54.407 -99.200 -91.000 HIS 105 0.900 -72.016 37.965 60.584 -99.200 -91.000 TYR 111 0.840 -72.859 52.279 59.956 -99.200 -91.000 PHE 119 1.000 -69.160 42.998 62.325 -99.200 -91.000 TYR 132 0.840 -65.308 18.428 41.720 -99.200 -91.000 PHE 135 1.000 -71.454 14.532 44.010 -99.200 -91.000 HIS 137 0.900 -67.493 5.146 42.197 -99.200 -91.000 PHE 139 1.000 -75.853 0.421 39.104 -99.200 -91.000 PHE 158 1.000 -60.789 22.548 42.391 -99.200 -91.000 PHE 161 1.000 -60.166 14.998 43.072 -99.200 -91.000 TYR 164 0.840 -69.993 12.696 49.536 -99.200 -91.000 PHE 175 1.000 -62.677 7.049 42.481 -99.200 -91.000 PHE 183 1.000 -55.515 10.257 38.279 -99.200 -91.000 TYR 192 0.840 -61.421 6.445 51.917 -99.200 -91.000 PHE 194 1.000 -68.343 4.606 55.446 -99.200 -91.000 HIS 196 0.900 -75.131 11.612 58.508 -99.200 -91.000 TRP 200 1.040 -71.793 1.111 66.217 -99.200 -91.000 TRP6 200 1.020 -69.967 -0.232 66.893 -99.200 -91.000 HIS 204 0.900 -64.223 -1.736 62.787 -99.200 -91.000 TYR 213 0.840 -57.060 0.206 47.446 -99.200 -91.000 PHE 229 1.000 -75.699 12.719 69.524 -99.200 -91.000 TYR 233 0.840 -66.490 6.868 73.402 -99.200 -91.000 TYR 241 0.840 -56.778 6.107 58.472 -99.200 -91.000 HIS 246 0.900 -71.427 17.197 57.082 -99.200 -91.000 TRP 248 1.040 -77.661 17.508 63.032 -99.200 -91.000 TRP6 248 1.020 -76.511 15.747 61.950 -99.200 -91.000 PHE 250 1.000 -75.399 26.819 68.698 -99.200 -91.000 PHE 265 1.000 -67.053 18.633 67.411 -99.200 -91.000 PHE 271 1.000 -75.473 21.378 55.719 -99.200 -91.000 TYR 283 0.840 -65.288 31.985 68.063 -99.200 -91.000 HIS 309 0.900 -64.981 37.513 53.821 -99.200 -91.000 HIS 319 0.900 -57.487 17.508 60.379 -99.200 -91.000 TYR 329 0.840 -74.756 24.987 42.090 -99.200 -91.000 TYR 340 0.840 -63.456 26.962 44.791 -99.200 -91.000 TYR 344 0.840 -53.954 25.760 49.150 -99.200 -91.000 TYR 346 0.840 -55.693 32.060 47.168 -99.200 -91.000 TYR 367 0.840 -78.381 31.446 35.955 -99.200 -91.000 TRP 374 1.040 -89.573 19.799 47.190 -99.200 -91.000 TRP6 374 1.020 -87.377 18.907 47.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqyB1 MET 1 HA 0.01 -0.15 0.24 -0.75 4.52 3.87 2oqyB1 MET 1 HB2 -0.10 0.03 0.06 -0.04 2.15 2.10 2oqyB1 MET 1 HB3 -0.07 -0.01 0.11 -0.04 2.03 2.02 2oqyB1 MET 1 HG2 -0.24 0.00 -0.03 -0.04 2.63 2.32 2oqyB1 MET 1 HG3 -0.05 -0.04 -0.20 -0.04 2.56 2.23 2oqyB1 MET 1 HE3 -0.12 0.01 -0.08 -0.04 2.10 1.86 2oqyB1 LYS 2 H 0.01 -0.02 0.17 -0.55 8.42 8.04 2oqyB1 LYS 2 HA -0.00 0.37 0.94 -0.75 4.32 4.88 2oqyB1 LYS 2 HB2 0.01 0.02 -0.15 -0.04 1.87 1.71 2oqyB1 LYS 2 HB3 0.01 0.12 -0.31 -0.04 1.79 1.57 2oqyB1 LYS 2 HG2 0.02 -0.08 -0.01 -0.04 1.46 1.35 2oqyB1 LYS 2 HG3 0.02 -0.09 -0.17 -0.04 1.46 1.18 2oqyB1 LYS 2 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.58 2oqyB1 LYS 2 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2oqyB1 LYS 2 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2oqyB1 LYS 2 HE3 0.01 0.14 -0.06 -0.04 2.99 3.04 2oqyB1 ILE 3 H 0.00 0.62 0.20 -0.55 8.25 8.52 2oqyB1 ILE 3 HA 0.01 0.15 0.67 -0.75 4.18 4.25 2oqyB1 ILE 3 HB 0.00 0.12 0.12 -0.04 1.89 2.10 2oqyB1 ILE 3 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.34 2oqyB1 ILE 3 HG13 -0.02 0.15 0.04 -0.04 1.21 1.34 2oqyB1 ILE 3 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 2oqyB1 ILE 3 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2oqyB1 THR 4 H 0.05 0.55 0.33 -0.55 8.28 8.67 2oqyB1 THR 4 HA 0.03 0.20 1.02 -0.75 4.39 4.88 2oqyB1 THR 4 HB 0.03 -0.00 -0.04 -0.04 4.32 4.26 2oqyB1 THR 4 HG23 0.03 0.03 -0.22 -0.04 1.22 1.01 2oqyB1 ASP 5 H 0.07 0.30 0.25 -0.55 8.40 8.48 2oqyB1 ASP 5 HA 0.05 0.15 0.56 -0.75 4.63 4.63 2oqyB1 ASP 5 HB2 0.07 0.13 -0.33 -0.04 2.71 2.53 2oqyB1 ASP 5 HB3 0.22 -0.08 -0.10 -0.04 2.70 2.70 2oqyB1 LEU 6 H 0.05 0.31 0.22 -0.55 8.37 8.40 2oqyB1 LEU 6 HA -0.07 0.27 0.99 -0.75 4.35 4.78 2oqyB1 LEU 6 HB2 -0.02 0.03 -0.11 -0.04 1.64 1.51 2oqyB1 LEU 6 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.62 2oqyB1 LEU 6 HG -0.04 -0.04 -0.32 -0.04 1.64 1.19 2oqyB1 LEU 6 HD13 -0.06 0.04 0.00 -0.04 0.93 0.87 2oqyB1 LEU 6 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.73 2oqyB1 GLU 7 H -0.12 0.60 0.37 -0.55 8.60 8.91 2oqyB1 GLU 7 HA -0.11 0.17 0.90 -0.75 4.29 4.50 2oqyB1 GLU 7 HB2 -0.08 -0.04 0.07 -0.04 2.09 2.00 2oqyB1 GLU 7 HB3 -0.39 0.01 -0.06 -0.04 1.99 1.50 2oqyB1 GLU 7 HG2 -0.00 0.07 0.02 -0.04 2.34 2.38 2oqyB1 GLU 7 HG3 0.14 -0.03 -0.34 -0.04 2.34 2.06 2oqyB1 LEU 8 H -0.21 0.25 0.10 -0.55 8.37 7.97 2oqyB1 LEU 8 HA -0.13 0.26 0.92 -0.75 4.35 4.65 2oqyB1 LEU 8 HB2 -0.11 0.00 0.13 -0.04 1.64 1.62 2oqyB1 LEU 8 HB3 -0.09 -0.02 -0.05 -0.04 1.64 1.43 2oqyB1 LEU 8 HG -0.07 -0.03 -0.27 -0.04 1.64 1.23 2oqyB1 LEU 8 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 2oqyB1 LEU 8 HD23 -0.05 0.06 -0.18 -0.04 0.89 0.68 2oqyB1 HIS 9 H -0.04 0.67 0.19 -0.55 8.41 8.68 2oqyB1 HIS 9 HA -0.03 0.20 0.95 -0.75 4.63 4.99 2oqyB1 HIS 9 HB2 -0.01 -0.12 0.15 -0.04 3.26 3.24 2oqyB1 HIS 9 HB3 -0.01 0.13 -0.04 -0.04 3.20 3.24 2oqyB1 HIS 9 HD2 0.00 -0.03 -0.16 -0.04 6.97 6.74 2oqyB1 HIS 9 HE1 0.02 0.03 -0.08 -0.04 7.75 7.68 2oqyB1 ALA 10 H 0.01 0.23 0.17 -0.55 8.40 8.27 2oqyB1 ALA 10 HA -0.03 0.16 0.83 -0.75 4.34 4.55 2oqyB1 ALA 10 HB3 -0.09 0.05 -0.00 -0.04 1.41 1.33 2oqyB1 VAL 11 H 0.00 0.58 0.43 -0.55 8.24 8.70 2oqyB1 VAL 11 HA 0.02 0.33 0.95 -0.75 4.13 4.67 2oqyB1 VAL 11 HB 0.04 0.07 -0.11 -0.04 2.12 2.07 2oqyB1 VAL 11 HG13 0.03 -0.00 -0.40 -0.04 0.97 0.56 2oqyB1 VAL 11 HG23 -0.00 -0.05 -0.13 -0.04 0.95 0.72 2oqyB1 GLY 12 H 0.04 0.87 0.20 -0.55 8.43 9.00 2oqyB1 GLY 12 HA2 -0.05 0.31 1.04 -0.51 4.01 4.80 2oqyB1 GLY 12 HA3 -0.05 0.01 0.27 -0.51 4.01 3.74 2oqyB1 ILE 13 H -0.07 0.28 0.10 -0.55 8.25 8.01 2oqyB1 ILE 13 HA -0.30 0.26 0.93 -0.75 4.18 4.31 2oqyB1 ILE 13 HB -0.49 -0.07 0.07 -0.04 1.89 1.36 2oqyB1 ILE 13 HG12 -0.63 -0.12 -0.23 -0.04 1.49 0.48 2oqyB1 ILE 13 HG13 -1.30 0.12 -0.18 -0.04 1.21 -0.20 2oqyB1 ILE 13 HG23 -0.32 0.09 -0.16 -0.04 0.93 0.50 2oqyB1 ILE 13 HD13 -0.25 -0.05 -0.38 -0.04 0.88 0.16 2oqyB1 PRO 14 HA 0.02 0.11 0.50 -0.51 4.44 4.56 2oqyB1 PRO 14 HB2 0.03 0.11 -0.04 -0.04 2.28 2.34 2oqyB1 PRO 14 HB3 0.00 0.06 0.01 -0.04 2.02 2.06 2oqyB1 PRO 14 HG2 0.04 -0.06 0.07 -0.04 2.03 2.04 2oqyB1 PRO 14 HG3 0.07 0.07 0.05 -0.04 2.03 2.18 2oqyB1 PRO 14 HD2 -0.02 0.02 0.24 -0.04 3.68 3.88 2oqyB1 PRO 14 HD3 0.05 0.26 0.10 -0.04 3.65 4.03 2oqyB1 ARG 15 H 0.06 0.59 0.19 -0.55 8.46 8.75 2oqyB1 ARG 15 HA -0.14 0.22 0.83 -0.75 4.34 4.49 2oqyB1 ARG 15 HB2 0.03 -0.14 0.15 -0.04 1.90 1.90 2oqyB1 ARG 15 HB3 -0.09 0.00 0.24 -0.04 1.80 1.91 2oqyB1 ARG 15 HG2 -0.38 0.03 -0.01 -0.04 1.67 1.27 2oqyB1 ARG 15 HG3 0.11 0.10 0.09 -0.04 1.67 1.93 2oqyB1 ARG 15 HD2 -0.10 -0.07 0.03 -0.04 3.22 3.04 2oqyB1 ARG 15 HD3 -0.24 0.03 0.05 -0.04 3.22 3.02 2oqyB1 HIS 16 H -0.16 0.60 0.23 -0.55 8.41 8.54 2oqyB1 HIS 16 HA 0.04 0.09 0.35 -0.75 4.63 4.36 2oqyB1 HIS 16 HB2 0.04 -0.02 0.09 -0.04 3.26 3.34 2oqyB1 HIS 16 HB3 0.04 -0.01 0.06 -0.04 3.20 3.25 2oqyB1 HIS 16 HD2 0.05 -0.04 -0.05 -0.04 6.97 6.88 2oqyB1 HIS 16 HE1 0.08 0.13 -0.10 -0.04 7.75 7.81 2oqyB1 THR 17 H 0.06 0.01 -0.45 -0.55 8.28 7.35 2oqyB1 THR 17 HA 0.07 0.18 0.57 -0.75 4.39 4.45 2oqyB1 THR 17 HB 0.02 0.00 0.12 -0.04 4.32 4.41 2oqyB1 THR 17 HG23 0.04 0.01 -0.00 -0.04 1.22 1.23 2oqyB1 GLY 18 H 0.06 0.63 -0.39 -0.55 8.43 8.19 2oqyB1 GLY 18 HA2 0.04 0.06 0.28 -0.51 4.01 3.88 2oqyB1 GLY 18 HA3 0.05 0.17 0.72 -0.51 4.01 4.44 2oqyB1 PHE 19 H 0.16 0.07 -0.36 -0.55 8.34 7.66 2oqyB1 PHE 19 HA -0.02 0.08 0.41 -0.75 4.62 4.34 2oqyB1 PHE 19 HB2 -0.06 0.04 0.04 -0.04 3.15 3.13 2oqyB1 PHE 19 HB3 -0.08 -0.07 0.05 -0.04 3.06 2.92 2oqyB1 PHE 19 HD2 -0.05 -0.04 -0.16 -0.04 7.28 6.98 2oqyB1 PHE 19 HE2 -0.06 -0.03 -0.08 -0.04 7.38 7.17 2oqyB1 PHE 19 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 2oqyB1 VAL 20 H -0.71 0.17 0.16 -0.55 8.24 7.31 2oqyB1 VAL 20 HA -0.13 0.13 0.84 -0.75 4.13 4.21 2oqyB1 VAL 20 HB -0.29 -0.02 0.12 -0.04 2.12 1.89 2oqyB1 VAL 20 HG13 -0.12 0.00 -0.40 -0.04 0.97 0.42 2oqyB1 VAL 20 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.80 2oqyB1 ASN 21 H 0.03 0.31 0.14 -0.55 8.53 8.47 2oqyB1 ASN 21 HA -0.14 0.09 0.62 -0.75 4.76 4.58 2oqyB1 ASN 21 HB2 0.28 0.06 0.12 -0.04 2.88 3.29 2oqyB1 ASN 21 HB3 -0.21 -0.07 0.03 -0.04 2.79 2.50 2oqyB1 ASN 21 HD21 0.06 0.02 -0.01 -0.04 7.03 7.07 2oqyB1 ASN 21 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.68 2oqyB1 LYS 22 H -0.31 0.07 0.25 -0.55 8.42 7.88 2oqyB1 LYS 22 HA -0.14 0.46 1.21 -0.75 4.32 5.09 2oqyB1 LYS 22 HB2 -0.26 -0.10 0.12 -0.04 1.87 1.59 2oqyB1 LYS 22 HB3 -0.18 0.02 0.06 -0.04 1.79 1.65 2oqyB1 LYS 22 HG2 -0.17 0.06 -0.16 -0.04 1.46 1.15 2oqyB1 LYS 22 HG3 -0.28 0.03 -0.12 -0.04 1.46 1.05 2oqyB1 LYS 22 HD2 -0.29 0.03 -0.07 -0.04 1.69 1.32 2oqyB1 LYS 22 HD3 -0.18 0.05 0.04 -0.04 1.68 1.55 2oqyB1 LYS 22 HE2 -0.14 -0.05 -0.07 -0.04 2.99 2.69 2oqyB1 LYS 22 HE3 -0.20 0.06 -0.06 -0.04 2.99 2.74 2oqyB1 HIS 23 H 0.02 0.72 0.44 -0.55 8.41 9.05 2oqyB1 HIS 23 HA 0.09 0.17 0.91 -0.75 4.63 5.04 2oqyB1 HIS 23 HB2 -0.09 0.02 -0.06 -0.04 3.26 3.10 2oqyB1 HIS 23 HB3 -0.05 -0.08 0.02 -0.04 3.20 3.04 2oqyB1 HIS 23 HD2 -0.21 0.17 -0.17 -0.04 6.97 6.71 2oqyB1 HIS 23 HE1 -0.07 0.31 0.01 -0.04 7.75 7.96 2oqyB1 VAL 24 H 0.19 0.44 0.18 -0.55 8.24 8.50 2oqyB1 VAL 24 HA 0.02 0.37 0.99 -0.75 4.13 4.76 2oqyB1 VAL 24 HB 0.16 -0.07 0.11 -0.04 2.12 2.28 2oqyB1 VAL 24 HG13 -0.03 0.00 -0.31 -0.04 0.97 0.59 2oqyB1 VAL 24 HG23 -0.23 0.00 -0.22 -0.04 0.95 0.46 2oqyB1 ILE 25 H 0.06 0.78 0.27 -0.55 8.25 8.81 2oqyB1 ILE 25 HA 0.03 0.07 0.86 -0.75 4.18 4.39 2oqyB1 ILE 25 HB 0.02 -0.10 0.05 -0.04 1.89 1.82 2oqyB1 ILE 25 HG12 0.08 -0.03 -0.07 -0.04 1.49 1.42 2oqyB1 ILE 25 HG13 0.12 0.03 -0.43 -0.04 1.21 0.89 2oqyB1 ILE 25 HG23 0.12 0.01 0.11 -0.04 0.93 1.13 2oqyB1 ILE 25 HD13 0.02 0.03 0.07 -0.04 0.88 0.96 2oqyB1 VAL 26 H 0.01 0.73 0.37 -0.55 8.24 8.80 2oqyB1 VAL 26 HA -0.04 0.37 1.05 -0.75 4.13 4.75 2oqyB1 VAL 26 HB -0.01 -0.15 -0.02 -0.04 2.12 1.90 2oqyB1 VAL 26 HG13 -0.05 0.02 -0.24 -0.04 0.97 0.67 2oqyB1 VAL 26 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.64 2oqyB1 LYS 27 H -0.10 0.53 0.34 -0.55 8.42 8.63 2oqyB1 LYS 27 HA -0.11 0.34 0.97 -0.75 4.32 4.77 2oqyB1 LYS 27 HB2 -0.13 -0.07 0.12 -0.04 1.87 1.75 2oqyB1 LYS 27 HB3 -0.33 0.03 -0.07 -0.04 1.79 1.38 2oqyB1 LYS 27 HG2 0.03 0.03 -0.09 -0.04 1.46 1.39 2oqyB1 LYS 27 HG3 0.08 -0.05 -0.39 -0.04 1.46 1.06 2oqyB1 LYS 27 HD2 0.25 -0.01 -0.11 -0.04 1.69 1.77 2oqyB1 LYS 27 HD3 0.20 0.03 -0.10 -0.04 1.68 1.77 2oqyB1 LYS 27 HE2 0.11 -0.02 -0.10 -0.04 2.99 2.94 2oqyB1 LYS 27 HE3 0.24 -0.03 -0.14 -0.04 2.99 3.02 2oqyB1 ILE 28 H -0.18 0.63 0.28 -0.55 8.25 8.44 2oqyB1 ILE 28 HA -0.17 0.22 1.10 -0.75 4.18 4.58 2oqyB1 ILE 28 HB -0.08 -0.09 0.14 -0.04 1.89 1.82 2oqyB1 ILE 28 HG12 -0.06 0.06 -0.06 -0.04 1.49 1.39 2oqyB1 ILE 28 HG13 -0.07 -0.10 -0.29 -0.04 1.21 0.70 2oqyB1 ILE 28 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.78 2oqyB1 ILE 28 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2oqyB1 HIS 29 H -0.12 0.52 0.22 -0.55 8.41 8.48 2oqyB1 HIS 29 HA 0.00 0.24 0.86 -0.75 4.63 4.97 2oqyB1 HIS 29 HB2 0.00 -0.09 0.02 -0.04 3.26 3.16 2oqyB1 HIS 29 HB3 0.01 0.10 0.03 -0.04 3.20 3.29 2oqyB1 HIS 29 HD2 0.00 -0.04 -0.28 -0.04 6.97 6.61 2oqyB1 HIS 29 HE1 0.03 -0.01 -0.14 -0.04 7.75 7.59 2oqyB1 THR 30 H 0.11 0.29 0.20 -0.55 8.28 8.34 2oqyB1 THR 30 HA 0.04 0.23 1.18 -0.75 4.39 5.09 2oqyB1 THR 30 HB 0.03 -0.09 0.19 -0.04 4.32 4.41 2oqyB1 THR 30 HG23 -0.00 0.03 -0.28 -0.04 1.22 0.93 2oqyB1 ASP 31 H 0.03 0.41 0.31 -0.55 8.40 8.61 2oqyB1 ASP 31 HA 0.03 0.13 0.54 -0.75 4.63 4.57 2oqyB1 ASP 31 HB2 0.03 0.04 0.12 -0.04 2.71 2.85 2oqyB1 ASP 31 HB3 0.02 0.06 0.11 -0.04 2.70 2.86 2oqyB1 GLU 32 H 0.06 0.02 -0.12 -0.55 8.60 8.01 2oqyB1 GLU 32 HA 0.05 0.26 0.79 -0.75 4.29 4.63 2oqyB1 GLU 32 HB2 0.12 -0.06 0.07 -0.04 2.09 2.18 2oqyB1 GLU 32 HB3 0.10 0.07 0.17 -0.04 1.99 2.29 2oqyB1 GLU 32 HG2 0.07 0.08 -0.07 -0.04 2.34 2.39 2oqyB1 GLU 32 HG3 0.08 -0.13 0.03 -0.04 2.34 2.27 2oqyB1 GLY 33 H 0.05 0.26 -0.49 -0.55 8.43 7.70 2oqyB1 GLY 33 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 2oqyB1 GLY 33 HA3 0.03 0.15 0.48 -0.51 4.01 4.16 2oqyB1 LEU 34 H 0.07 -0.03 -0.40 -0.55 8.37 7.47 2oqyB1 LEU 34 HA 0.06 0.14 0.57 -0.75 4.35 4.36 2oqyB1 LEU 34 HB2 0.09 -0.09 -0.00 -0.04 1.64 1.59 2oqyB1 LEU 34 HB3 0.06 0.04 -0.06 -0.04 1.64 1.63 2oqyB1 LEU 34 HG 0.10 0.04 -0.10 -0.04 1.64 1.63 2oqyB1 LEU 34 HD13 0.21 0.02 -0.06 -0.04 0.93 1.06 2oqyB1 LEU 34 HD23 0.04 0.02 -0.08 -0.04 0.89 0.82 2oqyB1 THR 35 H 0.05 0.22 0.18 -0.55 8.28 8.19 2oqyB1 THR 35 HA 0.02 0.39 1.08 -0.75 4.39 5.13 2oqyB1 THR 35 HB 0.09 -0.03 0.05 -0.04 4.32 4.39 2oqyB1 THR 35 HG23 -0.09 -0.02 -0.27 -0.04 1.22 0.80 2oqyB1 GLY 36 H -0.07 0.55 0.33 -0.55 8.43 8.69 2oqyB1 GLY 36 HA2 -0.03 0.11 0.88 -0.51 4.01 4.46 2oqyB1 GLY 36 HA3 -0.05 0.17 0.41 -0.51 4.01 4.03 2oqyB1 ILE 37 H -0.01 0.15 0.28 -0.55 8.25 8.11 2oqyB1 ILE 37 HA -0.03 0.49 1.21 -0.75 4.18 5.10 2oqyB1 ILE 37 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 2oqyB1 ILE 37 HG12 0.00 -0.00 0.18 -0.04 1.49 1.62 2oqyB1 ILE 37 HG13 0.00 -0.05 -0.05 -0.04 1.21 1.08 2oqyB1 ILE 37 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 2oqyB1 ILE 37 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2oqyB1 GLY 38 H -0.01 0.58 0.40 -0.55 8.43 8.85 2oqyB1 GLY 38 HA2 0.00 0.11 0.66 -0.51 4.01 4.27 2oqyB1 GLY 38 HA3 -0.00 0.22 0.35 -0.51 4.01 4.07 2oqyB1 GLU 39 H -0.00 0.24 0.13 -0.55 8.60 8.42 2oqyB1 GLU 39 HA 0.02 0.30 1.03 -0.75 4.29 4.89 2oqyB1 GLU 39 HB2 -0.02 0.00 -0.28 -0.04 2.09 1.75 2oqyB1 GLU 39 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 2oqyB1 GLU 39 HG2 0.00 0.04 -0.40 -0.04 2.34 1.94 2oqyB1 GLU 39 HG3 -0.03 0.12 -0.15 -0.04 2.34 2.23 2oqyB1 MET 40 H 0.08 0.85 0.24 -0.55 8.47 9.09 2oqyB1 MET 40 HA 0.03 0.24 0.72 -0.75 4.52 4.75 2oqyB1 MET 40 HB2 0.35 -0.08 0.25 -0.04 2.15 2.63 2oqyB1 MET 40 HB3 0.39 0.04 -0.07 -0.04 2.03 2.35 2oqyB1 MET 40 HG2 0.09 0.14 0.06 -0.04 2.63 2.88 2oqyB1 MET 40 HG3 0.08 -0.06 -0.04 -0.04 2.56 2.51 2oqyB1 MET 40 HE3 -0.00 0.03 -0.08 -0.04 2.10 2.01 2oqyB1 SER 41 H -0.09 0.24 -0.06 -0.55 8.46 8.00 2oqyB1 SER 41 HA 0.14 -0.04 0.43 -0.75 4.49 4.27 2oqyB1 SER 41 HB2 -0.21 0.03 -0.01 -0.04 3.95 3.72 2oqyB1 SER 41 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.82 2oqyB1 ASP 42 H -0.03 0.03 0.13 -0.55 8.40 7.98 2oqyB1 ASP 42 HA -0.53 0.15 0.48 -0.75 4.63 3.97 2oqyB1 ASP 42 HB2 -0.08 0.04 -0.08 -0.04 2.71 2.56 2oqyB1 ASP 42 HB3 -0.23 0.02 -0.09 -0.04 2.70 2.36 2oqyB1 PHE 43 H -0.04 0.60 0.25 -0.55 8.34 8.60 2oqyB1 PHE 43 HA 0.11 0.14 0.58 -0.75 4.62 4.70 2oqyB1 PHE 43 HB2 -0.18 0.02 0.05 -0.04 3.15 3.00 2oqyB1 PHE 43 HB3 -0.13 0.03 0.10 -0.04 3.06 3.02 2oqyB1 PHE 43 HD2 0.03 0.03 -0.02 -0.04 7.28 7.27 2oqyB1 PHE 43 HE2 0.05 -0.04 -0.04 -0.04 7.38 7.31 2oqyB1 PHE 43 HZ 0.04 -0.04 -0.10 -0.04 7.32 7.18 2oqyB1 SER 44 H -0.24 -0.02 -0.22 -0.55 8.46 7.44 2oqyB1 SER 44 HA -0.67 0.18 0.49 -0.75 4.49 3.75 2oqyB1 SER 44 HB2 -0.15 -0.03 0.19 -0.04 3.95 3.92 2oqyB1 SER 44 HB3 -0.01 0.06 0.15 -0.04 3.93 4.08 2oqyB1 HIS 45 H 0.22 0.75 0.11 -0.55 8.41 8.95 2oqyB1 HIS 45 HA -0.01 0.05 0.76 -0.75 4.63 4.68 2oqyB1 HIS 45 HB2 0.02 0.07 -0.04 -0.04 3.26 3.27 2oqyB1 HIS 45 HB3 -0.49 0.02 0.06 -0.04 3.20 2.74 2oqyB1 HIS 45 HD2 -0.33 0.25 -0.13 -0.04 6.97 6.72 2oqyB1 HIS 45 HE1 -0.34 -0.05 -0.02 -0.04 7.75 7.29 2oqyB1 LEU 46 H 0.10 0.03 0.11 -0.55 8.37 8.06 2oqyB1 LEU 46 HA -0.05 0.05 0.18 -0.75 4.35 3.77 2oqyB1 LEU 46 HB2 0.14 -0.02 0.07 -0.04 1.64 1.78 2oqyB1 LEU 46 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.60 2oqyB1 LEU 46 HG -0.05 0.01 0.03 -0.04 1.64 1.58 2oqyB1 LEU 46 HD13 -0.30 -0.00 -0.05 -0.04 0.93 0.54 2oqyB1 LEU 46 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 2oqyB1 PRO 47 HA -0.15 -0.01 0.40 -0.51 4.44 4.17 2oqyB1 PRO 47 HB2 -0.42 0.02 -0.01 -0.04 2.28 1.82 2oqyB1 PRO 47 HB3 -0.18 0.02 0.11 -0.04 2.02 1.93 2oqyB1 PRO 47 HG2 -1.00 0.05 0.10 -0.04 2.03 1.14 2oqyB1 PRO 47 HG3 -0.28 0.00 0.09 -0.04 2.03 1.80 2oqyB1 PRO 47 HD2 0.07 0.24 0.42 -0.04 3.68 4.37 2oqyB1 PRO 47 HD3 -0.01 0.00 0.16 -0.04 3.65 3.76 2oqyB1 LEU 48 H -0.25 0.12 0.10 -0.55 8.37 7.79 2oqyB1 LEU 48 HA -1.04 0.21 0.47 -0.75 4.35 3.24 2oqyB1 LEU 48 HB2 -0.45 -0.03 0.14 -0.04 1.64 1.26 2oqyB1 LEU 48 HB3 -0.27 -0.00 0.20 -0.04 1.64 1.52 2oqyB1 LEU 48 HG -0.63 -0.01 0.12 -0.04 1.64 1.08 2oqyB1 LEU 48 HD13 -1.22 0.02 -0.01 -0.04 0.93 -0.32 2oqyB1 LEU 48 HD23 -0.23 -0.00 0.06 -0.04 0.89 0.67 2oqyB1 TYR 49 H -0.10 0.62 -0.22 -0.55 8.29 8.04 2oqyB1 TYR 49 HA 0.18 0.12 0.73 -0.75 4.56 4.84 2oqyB1 TYR 49 HB2 0.11 -0.01 0.09 -0.04 3.06 3.20 2oqyB1 TYR 49 HB3 0.05 0.02 -0.08 -0.04 2.98 2.94 2oqyB1 TYR 49 HD2 0.09 -0.01 -0.32 -0.04 7.15 6.87 2oqyB1 TYR 49 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 2oqyB1 SER 50 H 0.36 0.16 0.13 -0.55 8.46 8.57 2oqyB1 SER 50 HA 0.28 0.29 1.02 -0.75 4.49 5.32 2oqyB1 SER 50 HB2 -0.03 -0.02 -0.18 -0.04 3.95 3.68 2oqyB1 SER 50 HB3 0.07 0.15 -0.23 -0.04 3.93 3.87 2oqyB1 VAL 51 H 0.06 0.20 0.11 -0.55 8.24 8.06 2oqyB1 VAL 51 HA 0.10 0.12 0.58 -0.75 4.13 4.17 2oqyB1 VAL 51 HB -0.08 -0.00 0.05 -0.04 2.12 2.05 2oqyB1 VAL 51 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 2oqyB1 VAL 51 HG23 0.25 0.03 -0.04 -0.04 0.95 1.15 2oqyB1 ASP 52 H 0.03 0.21 0.17 -0.55 8.40 8.26 2oqyB1 ASP 52 HA -0.02 0.09 0.58 -0.75 4.63 4.52 2oqyB1 ASP 52 HB2 0.03 0.14 0.16 -0.04 2.71 3.00 2oqyB1 ASP 52 HB3 0.03 0.01 0.25 -0.04 2.70 2.95 2oqyB1 LEU 53 H -0.17 0.26 0.25 -0.55 8.37 8.16 2oqyB1 LEU 53 HA -0.11 0.08 0.39 -0.75 4.35 3.95 2oqyB1 LEU 53 HB2 -0.33 0.05 0.15 -0.04 1.64 1.46 2oqyB1 LEU 53 HB3 -0.21 0.06 0.04 -0.04 1.64 1.48 2oqyB1 LEU 53 HG -0.23 0.07 0.06 -0.04 1.64 1.49 2oqyB1 LEU 53 HD13 -0.20 0.03 -0.07 -0.04 0.93 0.64 2oqyB1 LEU 53 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 2oqyB1 HIS 54 H -0.22 0.08 -0.10 -0.55 8.41 7.62 2oqyB1 HIS 54 HA -0.01 0.15 0.51 -0.75 4.63 4.52 2oqyB1 HIS 54 HB2 -0.00 -0.05 0.08 -0.04 3.26 3.25 2oqyB1 HIS 54 HB3 -0.00 0.08 0.04 -0.04 3.20 3.28 2oqyB1 HIS 54 HD2 -0.01 -0.03 0.07 -0.04 6.97 6.96 2oqyB1 HIS 54 HE1 -0.01 0.07 0.05 -0.04 7.75 7.82 2oqyB1 ASP 55 H 0.08 0.03 -0.19 -0.55 8.40 7.78 2oqyB1 ASP 55 HA 0.06 0.11 0.43 -0.75 4.63 4.47 2oqyB1 ASP 55 HB2 0.05 -0.00 0.10 -0.04 2.71 2.82 2oqyB1 ASP 55 HB3 0.04 0.07 0.14 -0.04 2.70 2.91 2oqyB1 LEU 56 H 0.02 0.50 -0.12 -0.55 8.37 8.23 2oqyB1 LEU 56 HA 0.10 0.04 0.34 -0.75 4.35 4.08 2oqyB1 LEU 56 HB2 0.03 0.03 0.01 -0.04 1.64 1.68 2oqyB1 LEU 56 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 2oqyB1 LEU 56 HG 0.02 -0.01 -0.24 -0.04 1.64 1.37 2oqyB1 LEU 56 HD13 0.13 -0.00 -0.02 -0.04 0.93 0.99 2oqyB1 LEU 56 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 2oqyB1 LYS 57 H 0.01 0.54 -0.26 -0.55 8.42 8.16 2oqyB1 LYS 57 HA 0.01 -0.02 0.32 -0.75 4.32 3.87 2oqyB1 LYS 57 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.93 2oqyB1 LYS 57 HB3 0.03 0.14 0.16 -0.04 1.79 2.07 2oqyB1 LYS 57 HG2 0.02 0.01 -0.24 -0.04 1.46 1.20 2oqyB1 LYS 57 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 2oqyB1 LYS 57 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.60 2oqyB1 LYS 57 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 2oqyB1 LYS 57 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2oqyB1 LYS 57 HE3 0.01 0.16 0.12 -0.04 2.99 3.23 2oqyB1 GLN 58 H 0.04 0.37 -0.28 -0.55 8.47 8.06 2oqyB1 GLN 58 HA 0.03 0.03 0.43 -0.75 4.36 4.10 2oqyB1 GLN 58 HB2 0.04 0.13 0.20 -0.04 2.15 2.48 2oqyB1 GLN 58 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 2oqyB1 GLN 58 HG2 0.04 0.16 0.10 -0.04 2.40 2.67 2oqyB1 GLN 58 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 2oqyB1 GLN 58 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2oqyB1 GLN 58 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 2oqyB1 GLY 59 H 0.06 0.52 -0.06 -0.55 8.43 8.41 2oqyB1 GLY 59 HA2 0.05 0.04 0.39 -0.51 4.01 3.98 2oqyB1 GLY 59 HA3 0.09 0.04 0.30 -0.51 4.01 3.93 2oqyB1 LEU 60 H 0.09 0.63 -0.12 -0.55 8.37 8.41 2oqyB1 LEU 60 HA 0.12 0.06 0.45 -0.75 4.35 4.22 2oqyB1 LEU 60 HB2 0.04 0.08 0.05 -0.04 1.64 1.77 2oqyB1 LEU 60 HB3 0.04 -0.07 -0.03 -0.04 1.64 1.53 2oqyB1 LEU 60 HG 0.11 0.12 -0.00 -0.04 1.64 1.82 2oqyB1 LEU 60 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.70 2oqyB1 LEU 60 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 2oqyB1 LEU 61 H 0.04 0.58 -0.16 -0.55 8.37 8.29 2oqyB1 LEU 61 HA 0.02 -0.05 0.42 -0.75 4.35 3.99 2oqyB1 LEU 61 HB2 0.03 0.17 0.20 -0.04 1.64 1.99 2oqyB1 LEU 61 HB3 0.02 0.00 -0.05 -0.04 1.64 1.58 2oqyB1 LEU 61 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 2oqyB1 LEU 61 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2oqyB1 LEU 61 HD23 0.02 -0.05 -0.06 -0.04 0.89 0.77 2oqyB1 SER 62 H 0.04 0.47 -0.27 -0.55 8.46 8.15 2oqyB1 SER 62 HA 0.02 0.00 0.36 -0.75 4.49 4.12 2oqyB1 SER 62 HB2 0.02 -0.01 0.12 -0.04 3.95 4.05 2oqyB1 SER 62 HB3 0.03 0.26 0.16 -0.04 3.93 4.34 2oqyB1 ILE 63 H 0.05 0.16 -0.47 -0.55 8.25 7.44 2oqyB1 ILE 63 HA 0.03 0.08 0.49 -0.75 4.18 4.03 2oqyB1 ILE 63 HB 0.07 0.05 0.14 -0.04 1.89 2.11 2oqyB1 ILE 63 HG12 0.08 0.31 0.08 -0.04 1.49 1.92 2oqyB1 ILE 63 HG13 0.13 -0.08 -0.05 -0.04 1.21 1.17 2oqyB1 ILE 63 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.73 2oqyB1 ILE 63 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 2oqyB1 LEU 64 H 0.04 0.58 0.06 -0.55 8.37 8.50 2oqyB1 LEU 64 HA 0.02 0.09 0.55 -0.75 4.35 4.26 2oqyB1 LEU 64 HB2 0.02 0.01 0.01 -0.04 1.64 1.63 2oqyB1 LEU 64 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 2oqyB1 LEU 64 HG 0.04 0.08 0.02 -0.04 1.64 1.74 2oqyB1 LEU 64 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 2oqyB1 LEU 64 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 2oqyB1 LEU 65 H 0.02 0.56 -0.03 -0.55 8.37 8.37 2oqyB1 LEU 65 HA 0.02 -0.06 0.26 -0.75 4.35 3.81 2oqyB1 LEU 65 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 2oqyB1 LEU 65 HB3 0.02 0.04 0.04 -0.04 1.64 1.69 2oqyB1 LEU 65 HG 0.02 0.01 -0.13 -0.04 1.64 1.50 2oqyB1 LEU 65 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2oqyB1 LEU 65 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 2oqyB1 GLY 66 H 0.02 0.67 0.32 -0.55 8.43 8.88 2oqyB1 GLY 66 HA2 0.01 -0.04 0.39 -0.51 4.01 3.87 2oqyB1 GLY 66 HA3 0.01 0.06 0.49 -0.51 4.01 4.06 2oqyB1 GLN 67 H 0.01 0.60 -0.26 -0.55 8.47 8.28 2oqyB1 GLN 67 HA 0.01 0.09 0.60 -0.75 4.36 4.31 2oqyB1 GLN 67 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2oqyB1 GLN 67 HB3 0.01 -0.10 0.01 -0.04 2.02 1.90 2oqyB1 GLN 67 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.27 2oqyB1 GLN 67 HG3 0.02 0.22 -0.01 -0.04 2.39 2.57 2oqyB1 GLN 67 HE21 0.03 -0.16 -0.04 -0.04 6.97 6.76 2oqyB1 GLN 67 HE22 0.03 0.64 0.09 -0.04 7.69 8.40 2oqyB1 ASN 68 H 0.02 0.12 0.20 -0.55 8.53 8.31 2oqyB1 ASN 68 HA 0.01 0.47 0.80 -0.75 4.76 5.29 2oqyB1 ASN 68 HB2 0.03 0.12 0.18 -0.04 2.88 3.17 2oqyB1 ASN 68 HB3 0.05 -0.12 0.24 -0.04 2.79 2.92 2oqyB1 ASN 68 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 2oqyB1 ASN 68 HD22 0.03 0.02 0.05 -0.04 7.74 7.79 2oqyB1 PRO 69 HA -0.08 0.06 0.27 -0.51 4.44 4.18 2oqyB1 PRO 69 HB2 -0.32 0.02 -0.05 -0.04 2.28 1.89 2oqyB1 PRO 69 HB3 -0.13 0.02 0.02 -0.04 2.02 1.88 2oqyB1 PRO 69 HG2 -0.27 0.02 -0.04 -0.04 2.03 1.70 2oqyB1 PRO 69 HG3 -0.15 0.02 -0.10 -0.04 2.03 1.76 2oqyB1 PRO 69 HD2 -0.02 0.32 0.15 -0.04 3.68 4.08 2oqyB1 PRO 69 HD3 -0.04 0.15 0.10 -0.04 3.65 3.82 2oqyB1 PHE 70 H 0.12 0.14 -0.47 -0.55 8.34 7.57 2oqyB1 PHE 70 HA 0.03 0.10 0.49 -0.75 4.62 4.48 2oqyB1 PHE 70 HB2 -0.04 0.03 0.01 -0.04 3.15 3.11 2oqyB1 PHE 70 HB3 0.02 0.00 0.07 -0.04 3.06 3.12 2oqyB1 PHE 70 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 2oqyB1 PHE 70 HE2 -0.49 0.03 -0.03 -0.04 7.38 6.85 2oqyB1 PHE 70 HZ 0.09 0.09 -0.00 -0.04 7.32 7.46 2oqyB1 ASP 71 H 0.07 0.69 -0.30 -0.55 8.40 8.31 2oqyB1 ASP 71 HA 0.07 0.10 0.64 -0.75 4.63 4.68 2oqyB1 ASP 71 HB2 0.04 0.18 0.22 -0.04 2.71 3.11 2oqyB1 ASP 71 HB3 0.04 -0.17 0.21 -0.04 2.70 2.74 2oqyB1 LEU 72 H 0.06 0.56 -0.31 -0.55 8.37 8.14 2oqyB1 LEU 72 HA 0.01 0.08 0.34 -0.75 4.35 4.03 2oqyB1 LEU 72 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 2oqyB1 LEU 72 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.52 2oqyB1 LEU 72 HG -0.01 0.12 0.00 -0.04 1.64 1.71 2oqyB1 LEU 72 HD13 -0.17 -0.00 -0.00 -0.04 0.93 0.71 2oqyB1 LEU 72 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 2oqyB1 MET 73 H 0.04 0.18 -0.06 -0.55 8.47 8.08 2oqyB1 MET 73 HA 0.05 0.07 0.38 -0.75 4.52 4.27 2oqyB1 MET 73 HB2 0.04 -0.01 0.08 -0.04 2.15 2.21 2oqyB1 MET 73 HB3 0.04 0.05 -0.00 -0.04 2.03 2.08 2oqyB1 MET 73 HG2 0.03 -0.02 0.06 -0.04 2.63 2.67 2oqyB1 MET 73 HG3 0.03 0.07 0.02 -0.04 2.56 2.64 2oqyB1 MET 73 HE3 0.05 -0.01 -0.13 -0.04 2.10 1.96 2oqyB1 LYS 74 H 0.04 0.08 -0.27 -0.55 8.42 7.72 2oqyB1 LYS 74 HA 0.04 0.07 0.39 -0.75 4.32 4.06 2oqyB1 LYS 74 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 2oqyB1 LYS 74 HB3 0.03 0.09 0.13 -0.04 1.79 2.01 2oqyB1 LYS 74 HG2 0.03 0.04 -0.21 -0.04 1.46 1.27 2oqyB1 LYS 74 HG3 0.03 -0.01 0.01 -0.04 1.46 1.44 2oqyB1 LYS 74 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2oqyB1 LYS 74 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 2oqyB1 LYS 74 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2oqyB1 LYS 74 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2oqyB1 ILE 75 H 0.03 0.63 -0.05 -0.55 8.25 8.32 2oqyB1 ILE 75 HA 0.04 0.07 0.36 -0.75 4.18 3.90 2oqyB1 ILE 75 HB 0.03 0.04 0.09 -0.04 1.89 2.00 2oqyB1 ILE 75 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 2oqyB1 ILE 75 HG13 0.02 0.06 0.07 -0.04 1.21 1.32 2oqyB1 ILE 75 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.74 2oqyB1 ILE 75 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 2oqyB1 ASN 76 H 0.05 0.66 -0.19 -0.55 8.53 8.50 2oqyB1 ASN 76 HA 0.06 -0.01 0.46 -0.75 4.76 4.52 2oqyB1 ASN 76 HB2 0.06 0.20 0.14 -0.04 2.88 3.25 2oqyB1 ASN 76 HB3 0.07 -0.04 -0.04 -0.04 2.79 2.74 2oqyB1 ASN 76 HD21 0.09 -0.14 0.02 -0.04 7.03 6.95 2oqyB1 ASN 76 HD22 0.06 0.43 0.07 -0.04 7.74 8.25 2oqyB1 LYS 77 H 0.05 0.50 -0.22 -0.55 8.42 8.20 2oqyB1 LYS 77 HA 0.06 -0.01 0.45 -0.75 4.32 4.07 2oqyB1 LYS 77 HB2 0.05 0.06 0.14 -0.04 1.87 2.08 2oqyB1 LYS 77 HB3 0.04 0.13 0.16 -0.04 1.79 2.07 2oqyB1 LYS 77 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 2oqyB1 LYS 77 HG3 0.04 -0.01 -0.12 -0.04 1.46 1.33 2oqyB1 LYS 77 HD2 0.06 -0.04 0.07 -0.04 1.69 1.74 2oqyB1 LYS 77 HD3 0.06 -0.00 0.01 -0.04 1.68 1.71 2oqyB1 LYS 77 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2oqyB1 LYS 77 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2oqyB1 GLU 78 H 0.05 0.53 -0.11 -0.55 8.60 8.52 2oqyB1 GLU 78 HA 0.04 0.02 0.44 -0.75 4.29 4.03 2oqyB1 GLU 78 HB2 0.05 0.11 0.17 -0.04 2.09 2.38 2oqyB1 GLU 78 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.97 2oqyB1 GLU 78 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 2oqyB1 GLU 78 HG3 0.03 -0.05 0.02 -0.04 2.34 2.31 2oqyB1 LEU 79 H 0.08 0.57 -0.13 -0.55 8.37 8.35 2oqyB1 LEU 79 HA 0.23 0.02 0.41 -0.75 4.35 4.25 2oqyB1 LEU 79 HB2 0.09 0.08 0.18 -0.04 1.64 1.95 2oqyB1 LEU 79 HB3 0.14 -0.06 0.00 -0.04 1.64 1.68 2oqyB1 LEU 79 HG 0.08 0.23 -0.00 -0.04 1.64 1.91 2oqyB1 LEU 79 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.85 2oqyB1 LEU 79 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 2oqyB1 THR 80 H 0.08 0.58 -0.18 -0.55 8.28 8.22 2oqyB1 THR 80 HA 0.10 0.13 0.31 -0.75 4.39 4.18 2oqyB1 THR 80 HB 0.05 0.13 0.12 -0.04 4.32 4.58 2oqyB1 THR 80 HG23 0.03 -0.04 -0.03 -0.04 1.22 1.14 2oqyB1 ASP 81 H 0.05 0.44 -0.32 -0.55 8.40 8.02 2oqyB1 ASP 81 HA 0.01 -0.02 0.41 -0.75 4.63 4.28 2oqyB1 ASP 81 HB2 0.01 0.15 0.16 -0.04 2.71 2.99 2oqyB1 ASP 81 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.59 2oqyB1 ASN 82 H -0.01 0.37 -0.30 -0.55 8.53 8.05 2oqyB1 ASN 82 HA -0.21 0.10 0.69 -0.75 4.76 4.59 2oqyB1 ASN 82 HB2 -0.19 0.07 0.08 -0.04 2.88 2.80 2oqyB1 ASN 82 HB3 -0.66 -0.10 0.03 -0.04 2.79 2.01 2oqyB1 ASN 82 HD21 -0.07 -0.02 -0.03 -0.04 7.03 6.87 2oqyB1 ASN 82 HD22 -0.18 -0.04 0.02 -0.04 7.74 7.50 2oqyB1 PHE 83 H 0.07 0.42 -0.27 -0.55 8.34 8.01 2oqyB1 PHE 83 HA 0.02 0.08 0.75 -0.75 4.62 4.73 2oqyB1 PHE 83 HB2 0.02 0.07 0.14 -0.04 3.15 3.33 2oqyB1 PHE 83 HB3 0.02 -0.18 0.12 -0.04 3.06 2.98 2oqyB1 PHE 83 HD2 0.03 0.06 0.02 -0.04 7.28 7.35 2oqyB1 PHE 83 HE2 0.04 -0.04 -0.07 -0.04 7.38 7.26 2oqyB1 PHE 83 HZ 0.03 -0.05 -0.09 -0.04 7.32 7.17 2oqyB1 PRO 84 HA 0.05 0.08 0.49 -0.51 4.44 4.55 2oqyB1 PRO 84 HB2 0.04 0.04 -0.01 -0.04 2.28 2.31 2oqyB1 PRO 84 HB3 0.02 0.08 0.10 -0.04 2.02 2.19 2oqyB1 PRO 84 HG2 0.04 -0.08 -0.03 -0.04 2.03 1.92 2oqyB1 PRO 84 HG3 0.00 0.03 0.00 -0.04 2.03 2.03 2oqyB1 PRO 84 HD2 -0.02 0.09 -0.09 -0.04 3.68 3.62 2oqyB1 PRO 84 HD3 -0.04 0.29 -0.34 -0.04 3.65 3.52 2oqyB1 GLU 85 H 0.03 0.09 0.21 -0.55 8.60 8.38 2oqyB1 GLU 85 HA 0.05 0.08 0.57 -0.75 4.29 4.23 2oqyB1 GLU 85 HB2 0.03 0.00 0.18 -0.04 2.09 2.27 2oqyB1 GLU 85 HB3 0.05 -0.15 0.16 -0.04 1.99 2.01 2oqyB1 GLU 85 HG2 -0.07 0.14 0.11 -0.04 2.34 2.49 2oqyB1 GLU 85 HG3 -0.07 0.09 0.14 -0.04 2.34 2.46 2oqyB1 THR 86 H 0.09 0.10 0.26 -0.55 8.28 8.18 2oqyB1 THR 86 HA 0.08 0.33 0.95 -0.75 4.39 4.99 2oqyB1 THR 86 HB 0.08 0.02 0.14 -0.04 4.32 4.51 2oqyB1 THR 86 HG23 0.12 -0.10 -0.05 -0.04 1.22 1.16 2oqyB1 MET 87 H 0.19 0.10 0.05 -0.55 8.47 8.26 2oqyB1 MET 87 HA 0.44 -0.09 0.23 -0.75 4.52 4.34 2oqyB1 MET 87 HB2 0.17 -0.03 -0.38 -0.04 2.15 1.87 2oqyB1 MET 87 HB3 0.12 0.29 0.31 -0.04 2.03 2.71 2oqyB1 MET 87 HG2 0.18 0.07 0.03 -0.04 2.63 2.87 2oqyB1 MET 87 HG3 0.36 -0.06 0.15 -0.04 2.56 2.97 2oqyB1 MET 87 HE3 0.38 0.02 -0.03 -0.04 2.10 2.43 2oqyB1 TYR 88 H 0.05 0.02 -0.39 -0.55 8.29 7.43 2oqyB1 TYR 88 HA -0.55 0.19 0.92 -0.75 4.56 4.37 2oqyB1 TYR 88 HB2 -0.14 0.13 -0.11 -0.04 3.06 2.90 2oqyB1 TYR 88 HB3 -0.11 -0.05 -0.02 -0.04 2.98 2.76 2oqyB1 TYR 88 HD2 -0.19 0.02 -0.13 -0.04 7.15 6.81 2oqyB1 TYR 88 HE2 -0.04 0.21 -0.07 -0.04 6.85 6.90 2oqyB1 TYR 89 H -1.32 0.18 0.07 -0.55 8.29 6.67 2oqyB1 TYR 89 HA -0.85 0.03 0.32 -0.75 4.56 3.31 2oqyB1 TYR 89 HB2 -1.49 -0.00 0.13 -0.04 3.06 1.65 2oqyB1 TYR 89 HB3 -1.58 -0.01 0.10 -0.04 2.98 1.45 2oqyB1 TYR 89 HD2 -0.73 0.03 0.00 -0.04 7.15 6.41 2oqyB1 TYR 89 HE2 -1.23 -0.01 -0.07 -0.04 6.85 5.50 2oqyB1 TYR 90 H -1.72 0.06 -0.21 -0.55 8.29 5.88 2oqyB1 TYR 90 HA 0.03 0.22 0.76 -0.75 4.56 4.82 2oqyB1 TYR 90 HB2 -0.17 0.11 0.11 -0.04 3.06 3.06 2oqyB1 TYR 90 HB3 0.14 0.09 0.13 -0.04 2.98 3.30 2oqyB1 TYR 90 HD2 -0.21 0.05 -0.06 -0.04 7.15 6.89 2oqyB1 TYR 90 HE2 -0.56 0.00 -0.04 -0.04 6.85 6.20 2oqyB1 GLU 91 H -0.16 0.47 -0.26 -0.55 8.60 8.10 2oqyB1 GLU 91 HA 0.07 0.05 0.49 -0.75 4.29 4.14 2oqyB1 GLU 91 HB2 0.07 -0.03 0.17 -0.04 2.09 2.26 2oqyB1 GLU 91 HB3 -0.03 0.09 0.24 -0.04 1.99 2.25 2oqyB1 GLU 91 HG2 0.05 0.13 0.07 -0.04 2.34 2.55 2oqyB1 GLU 91 HG3 -0.04 -0.32 -0.12 -0.04 2.34 1.82 2oqyB1 LYS 92 H -0.11 0.21 0.27 -0.55 8.42 8.24 2oqyB1 LYS 92 HA -1.23 0.11 0.38 -0.75 4.32 2.83 2oqyB1 LYS 92 HB2 0.12 -0.02 0.10 -0.04 1.87 2.03 2oqyB1 LYS 92 HB3 0.21 -0.05 0.10 -0.04 1.79 2.01 2oqyB1 LYS 92 HG2 0.10 0.09 0.11 -0.04 1.46 1.72 2oqyB1 LYS 92 HG3 0.01 0.06 0.18 -0.04 1.46 1.68 2oqyB1 LYS 92 HD2 0.32 -0.11 0.02 -0.04 1.69 1.88 2oqyB1 LYS 92 HD3 0.39 -0.09 0.09 -0.04 1.68 2.02 2oqyB1 LYS 92 HE2 -0.23 -0.12 0.07 -0.04 2.99 2.67 2oqyB1 LYS 92 HE3 0.05 0.21 0.12 -0.04 2.99 3.34 2oqyB1 GLY 93 H -0.05 0.10 -0.30 -0.55 8.43 7.63 2oqyB1 GLY 93 HA2 -0.02 0.05 0.40 -0.51 4.01 3.93 2oqyB1 GLY 93 HA3 0.11 0.18 0.23 -0.51 4.01 4.02 2oqyB1 SER 94 H -0.19 0.36 -0.28 -0.55 8.46 7.81 2oqyB1 SER 94 HA -0.00 0.05 0.40 -0.75 4.49 4.18 2oqyB1 SER 94 HB2 -0.04 0.19 0.16 -0.04 3.95 4.22 2oqyB1 SER 94 HB3 0.12 -0.03 -0.12 -0.04 3.93 3.86 2oqyB1 PHE 95 H -0.38 0.28 -0.15 -0.55 8.34 7.53 2oqyB1 PHE 95 HA -0.18 -0.01 0.42 -0.75 4.62 4.10 2oqyB1 PHE 95 HB2 -0.64 0.09 0.03 -0.04 3.15 2.59 2oqyB1 PHE 95 HB3 -0.56 -0.09 -0.08 -0.04 3.06 2.29 2oqyB1 PHE 95 HD2 -0.63 -0.02 -0.06 -0.04 7.28 6.53 2oqyB1 PHE 95 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 2oqyB1 PHE 95 HZ 0.14 -0.08 -0.08 -0.04 7.32 7.27 2oqyB1 ILE 96 H -0.06 0.47 -0.27 -0.55 8.25 7.83 2oqyB1 ILE 96 HA 0.04 -0.04 0.39 -0.75 4.18 3.81 2oqyB1 ILE 96 HB -0.39 0.16 0.15 -0.04 1.89 1.77 2oqyB1 ILE 96 HG12 0.17 -0.08 -0.03 -0.04 1.49 1.50 2oqyB1 ILE 96 HG13 0.18 0.14 0.05 -0.04 1.21 1.53 2oqyB1 ILE 96 HG23 -0.53 -0.01 -0.16 -0.04 0.93 0.19 2oqyB1 ILE 96 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 2oqyB1 ARG 97 H -0.15 0.68 -0.03 -0.55 8.46 8.41 2oqyB1 ARG 97 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 2oqyB1 ARG 97 HB2 -0.02 0.04 0.20 -0.04 1.90 2.08 2oqyB1 ARG 97 HB3 0.01 0.02 0.09 -0.04 1.80 1.87 2oqyB1 ARG 97 HG2 0.02 -0.09 -0.01 -0.04 1.67 1.55 2oqyB1 ARG 97 HG3 -0.06 0.20 0.09 -0.04 1.67 1.85 2oqyB1 ARG 97 HD2 0.06 -0.09 -0.09 -0.04 3.22 3.06 2oqyB1 ARG 97 HD3 0.16 0.14 -0.37 -0.04 3.22 3.12 2oqyB1 ASN 98 H -0.00 0.64 -0.36 -0.55 8.53 8.26 2oqyB1 ASN 98 HA 0.01 -0.07 -0.14 -0.75 4.76 3.81 2oqyB1 ASN 98 HB2 0.02 0.08 -0.02 -0.04 2.88 2.91 2oqyB1 ASN 98 HB3 0.01 0.24 0.18 -0.04 2.79 3.18 2oqyB1 ASN 98 HD21 -0.04 -0.13 0.01 -0.04 7.03 6.83 2oqyB1 ASN 98 HD22 -0.03 0.17 0.13 -0.04 7.74 7.96 2oqyB1 GLY 99 H 0.01 0.60 -0.14 -0.55 8.43 8.34 2oqyB1 GLY 99 HA2 0.01 -0.17 0.20 -0.51 4.01 3.54 2oqyB1 GLY 99 HA3 0.02 0.07 0.05 -0.51 4.01 3.64 2oqyB1 ILE 100 H -0.01 0.51 -0.30 -0.55 8.25 7.90 2oqyB1 ILE 100 HA -0.01 0.02 0.39 -0.75 4.18 3.82 2oqyB1 ILE 100 HB -0.01 0.13 0.13 -0.04 1.89 2.10 2oqyB1 ILE 100 HG12 -0.04 0.17 -0.01 -0.04 1.49 1.57 2oqyB1 ILE 100 HG13 -0.03 0.03 -0.06 -0.04 1.21 1.11 2oqyB1 ILE 100 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 2oqyB1 ILE 100 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 2oqyB1 ASP 101 H 0.03 0.79 0.08 -0.55 8.40 8.76 2oqyB1 ASP 101 HA 0.07 0.07 0.40 -0.75 4.63 4.42 2oqyB1 ASP 101 HB2 0.07 0.14 0.17 -0.04 2.71 3.05 2oqyB1 ASP 101 HB3 0.06 0.02 0.23 -0.04 2.70 2.97 2oqyB1 ASN 102 H 0.04 0.67 -0.17 -0.55 8.53 8.52 2oqyB1 ASN 102 HA 0.05 -0.00 0.56 -0.75 4.76 4.61 2oqyB1 ASN 102 HB2 0.01 0.05 0.18 -0.04 2.88 3.07 2oqyB1 ASN 102 HB3 -0.00 -0.00 0.12 -0.04 2.79 2.87 2oqyB1 ASN 102 HD21 -0.02 -0.12 -0.01 -0.04 7.03 6.83 2oqyB1 ASN 102 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 2oqyB1 ALA 103 H 0.02 0.47 -0.24 -0.55 8.40 8.10 2oqyB1 ALA 103 HA -0.00 0.22 0.14 -0.75 4.34 3.94 2oqyB1 ALA 103 HB3 -0.02 0.03 -0.21 -0.04 1.41 1.17 2oqyB1 LEU 104 H 0.03 0.50 -0.30 -0.55 8.37 8.06 2oqyB1 LEU 104 HA -0.08 0.01 0.44 -0.75 4.35 3.97 2oqyB1 LEU 104 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 2oqyB1 LEU 104 HB3 -0.10 0.06 0.02 -0.04 1.64 1.58 2oqyB1 LEU 104 HG -0.01 0.15 -0.02 -0.04 1.64 1.71 2oqyB1 LEU 104 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2oqyB1 LEU 104 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2oqyB1 HIS 105 H 0.19 0.40 -0.19 -0.55 8.41 8.26 2oqyB1 HIS 105 HA 0.09 0.07 0.46 -0.75 4.63 4.50 2oqyB1 HIS 105 HB2 0.02 0.10 0.24 -0.04 3.26 3.59 2oqyB1 HIS 105 HB3 0.07 -0.02 -0.01 -0.04 3.20 3.19 2oqyB1 HIS 105 HD2 0.20 0.09 -0.06 -0.04 6.97 7.15 2oqyB1 HIS 105 HE1 0.03 -0.18 -0.02 -0.04 7.75 7.54 2oqyB1 ASP 106 H 0.05 0.49 -0.09 -0.55 8.40 8.29 2oqyB1 ASP 106 HA -0.03 -0.08 0.49 -0.75 4.63 4.25 2oqyB1 ASP 106 HB2 -0.00 0.07 0.28 -0.04 2.71 3.01 2oqyB1 ASP 106 HB3 -0.01 0.13 0.35 -0.04 2.70 3.12 2oqyB1 LEU 107 H -0.07 0.60 -0.12 -0.55 8.37 8.23 2oqyB1 LEU 107 HA -0.06 0.02 0.24 -0.75 4.35 3.79 2oqyB1 LEU 107 HB2 -0.09 0.18 0.19 -0.04 1.64 1.87 2oqyB1 LEU 107 HB3 -0.19 0.07 -0.01 -0.04 1.64 1.47 2oqyB1 LEU 107 HG -0.05 -0.08 -0.06 -0.04 1.64 1.40 2oqyB1 LEU 107 HD13 -0.09 -0.00 -0.13 -0.04 0.93 0.67 2oqyB1 LEU 107 HD23 -0.03 0.02 -0.25 -0.04 0.89 0.59 2oqyB1 CYS 108 H -0.31 0.65 -0.10 -0.55 8.50 8.19 2oqyB1 CYS 108 HA -0.65 0.00 0.36 -0.75 4.58 3.54 2oqyB1 CYS 108 HB2 -0.72 0.06 0.13 -0.04 2.97 2.41 2oqyB1 CYS 108 HB3 -1.11 -0.00 -0.03 -0.04 2.97 1.78 2oqyB1 ALA 109 H -0.33 0.56 -0.16 -0.55 8.40 7.93 2oqyB1 ALA 109 HA -0.26 0.04 0.30 -0.75 4.34 3.67 2oqyB1 ALA 109 HB3 -0.10 0.03 0.02 -0.04 1.41 1.33 2oqyB1 LYS 110 H -0.07 0.57 -0.14 -0.55 8.42 8.23 2oqyB1 LYS 110 HA -0.01 -0.04 0.37 -0.75 4.32 3.88 2oqyB1 LYS 110 HB2 -0.01 0.12 0.16 -0.04 1.87 2.10 2oqyB1 LYS 110 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 2oqyB1 LYS 110 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 2oqyB1 LYS 110 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.44 2oqyB1 LYS 110 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2oqyB1 LYS 110 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 2oqyB1 LYS 110 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 2oqyB1 LYS 110 HE3 -0.00 -0.18 0.11 -0.04 2.99 2.88 2oqyB1 TYR 111 H 0.09 0.54 -0.14 -0.55 8.29 8.23 2oqyB1 TYR 111 HA 0.02 -0.02 0.37 -0.75 4.56 4.17 2oqyB1 TYR 111 HB2 0.02 -0.06 0.09 -0.04 3.06 3.08 2oqyB1 TYR 111 HB3 0.10 0.16 0.17 -0.04 2.98 3.37 2oqyB1 TYR 111 HD2 0.18 -0.01 -0.10 -0.04 7.15 7.19 2oqyB1 TYR 111 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 2oqyB1 LEU 112 H 0.12 0.47 -0.22 -0.55 8.37 8.19 2oqyB1 LEU 112 HA -0.02 0.06 0.52 -0.75 4.35 4.16 2oqyB1 LEU 112 HB2 0.02 0.02 0.02 -0.04 1.64 1.65 2oqyB1 LEU 112 HB3 0.07 -0.04 0.06 -0.04 1.64 1.69 2oqyB1 LEU 112 HG 0.40 0.14 0.02 -0.04 1.64 2.15 2oqyB1 LEU 112 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 2oqyB1 LEU 112 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.95 2oqyB1 ASP 113 H -0.02 0.37 -0.51 -0.55 8.40 7.68 2oqyB1 ASP 113 HA -0.02 -0.04 0.36 -0.75 4.63 4.18 2oqyB1 ASP 113 HB2 -0.05 0.02 -0.08 -0.04 2.71 2.56 2oqyB1 ASP 113 HB3 -0.03 0.15 0.12 -0.04 2.70 2.90 2oqyB1 ILE 114 H -0.01 0.53 0.02 -0.55 8.25 8.25 2oqyB1 ILE 114 HA 0.03 0.21 0.70 -0.75 4.18 4.36 2oqyB1 ILE 114 HB 0.07 -0.09 0.05 -0.04 1.89 1.88 2oqyB1 ILE 114 HG12 0.01 0.01 -0.17 -0.04 1.49 1.30 2oqyB1 ILE 114 HG13 0.02 -0.08 -0.34 -0.04 1.21 0.76 2oqyB1 ILE 114 HG23 0.04 0.07 -0.22 -0.04 0.93 0.78 2oqyB1 ILE 114 HD13 0.14 -0.02 -0.23 -0.04 0.88 0.73 2oqyB1 SER 115 H 0.06 0.18 0.10 -0.55 8.46 8.25 2oqyB1 SER 115 HA 0.04 0.30 0.61 -0.75 4.49 4.69 2oqyB1 SER 115 HB2 0.09 0.29 0.09 -0.04 3.95 4.38 2oqyB1 SER 115 HB3 0.10 -0.12 0.16 -0.04 3.93 4.03 2oqyB1 VAL 116 H -0.12 0.69 0.16 -0.55 8.24 8.41 2oqyB1 VAL 116 HA 0.05 0.06 0.34 -0.75 4.13 3.83 2oqyB1 VAL 116 HB -0.98 0.08 0.02 -0.04 2.12 1.19 2oqyB1 VAL 116 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 2oqyB1 VAL 116 HG23 -0.11 -0.01 -0.37 -0.04 0.95 0.42 2oqyB1 SER 117 H 0.14 0.14 -0.35 -0.55 8.46 7.85 2oqyB1 SER 117 HA 0.19 0.13 0.29 -0.75 4.49 4.35 2oqyB1 SER 117 HB2 0.19 -0.05 -0.01 -0.04 3.95 4.04 2oqyB1 SER 117 HB3 0.15 0.09 -0.17 -0.04 3.93 3.95 2oqyB1 ASP 118 H 0.12 0.25 -0.28 -0.55 8.40 7.95 2oqyB1 ASP 118 HA 0.11 0.03 0.55 -0.75 4.63 4.56 2oqyB1 ASP 118 HB2 0.11 0.07 0.08 -0.04 2.71 2.92 2oqyB1 ASP 118 HB3 0.11 0.04 0.09 -0.04 2.70 2.89 2oqyB1 PHE 119 H 0.24 0.35 -0.57 -0.55 8.34 7.81 2oqyB1 PHE 119 HA 0.08 0.15 0.70 -0.75 4.62 4.79 2oqyB1 PHE 119 HB2 0.06 0.00 -0.03 -0.04 3.15 3.14 2oqyB1 PHE 119 HB3 0.08 0.06 0.04 -0.04 3.06 3.21 2oqyB1 PHE 119 HD2 0.09 0.02 0.01 -0.04 7.28 7.35 2oqyB1 PHE 119 HE2 -0.05 -0.02 0.00 -0.04 7.38 7.27 2oqyB1 PHE 119 HZ 0.08 -0.02 0.02 -0.04 7.32 7.36 2oqyB1 LEU 120 H 0.15 0.26 -0.25 -0.55 8.37 7.97 2oqyB1 LEU 120 HA 0.01 0.11 0.77 -0.75 4.35 4.49 2oqyB1 LEU 120 HB2 0.11 0.13 0.05 -0.04 1.64 1.89 2oqyB1 LEU 120 HB3 0.07 0.00 0.09 -0.04 1.64 1.77 2oqyB1 LEU 120 HG 0.15 0.05 -0.13 -0.04 1.64 1.67 2oqyB1 LEU 120 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.70 2oqyB1 LEU 120 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2oqyB1 GLY 121 H 0.07 0.06 -0.27 -0.55 8.43 7.74 2oqyB1 GLY 121 HA2 0.04 -0.04 0.22 -0.51 4.01 3.72 2oqyB1 GLY 121 HA3 0.06 0.23 0.91 -0.51 4.01 4.70 2oqyB1 GLY 122 H 0.08 0.26 0.16 -0.55 8.43 8.39 2oqyB1 GLY 122 HA2 0.07 -0.11 0.18 -0.51 4.01 3.65 2oqyB1 GLY 122 HA3 0.05 0.11 0.55 -0.51 4.01 4.21 2oqyB1 ARG 123 H 0.05 0.10 0.15 -0.55 8.46 8.20 2oqyB1 ARG 123 HA 0.05 0.36 0.96 -0.75 4.34 4.95 2oqyB1 ARG 123 HB2 0.04 -0.07 0.04 -0.04 1.90 1.87 2oqyB1 ARG 123 HB3 0.03 0.08 -0.05 -0.04 1.80 1.83 2oqyB1 ARG 123 HG2 0.06 -0.15 -0.26 -0.04 1.67 1.29 2oqyB1 ARG 123 HG3 0.05 -0.07 -0.05 -0.04 1.67 1.55 2oqyB1 ARG 123 HD2 0.04 0.10 0.07 -0.04 3.22 3.38 2oqyB1 ARG 123 HD3 0.05 0.16 -0.01 -0.04 3.22 3.39 2oqyB1 VAL 124 H 0.03 0.75 0.46 -0.55 8.24 8.94 2oqyB1 VAL 124 HA 0.02 0.08 0.79 -0.75 4.13 4.27 2oqyB1 VAL 124 HB 0.03 0.12 -0.12 -0.04 2.12 2.11 2oqyB1 VAL 124 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 2oqyB1 VAL 124 HG23 0.03 -0.02 -0.29 -0.04 0.95 0.63 2oqyB1 LYS 125 H 0.02 0.34 0.39 -0.55 8.42 8.62 2oqyB1 LYS 125 HA -0.00 0.09 0.59 -0.75 4.32 4.25 2oqyB1 LYS 125 HB2 -0.02 -0.11 0.20 -0.04 1.87 1.90 2oqyB1 LYS 125 HB3 -0.00 0.11 0.09 -0.04 1.79 1.95 2oqyB1 LYS 125 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.33 2oqyB1 LYS 125 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.32 2oqyB1 LYS 125 HD2 0.02 0.07 0.09 -0.04 1.69 1.82 2oqyB1 LYS 125 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2oqyB1 LYS 125 HE2 0.03 0.11 0.04 -0.04 2.99 3.12 2oqyB1 LYS 125 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 2oqyB1 GLU 126 H -0.03 0.15 0.18 -0.55 8.60 8.36 2oqyB1 GLU 126 HA 0.02 0.21 0.89 -0.75 4.29 4.65 2oqyB1 GLU 126 HB2 0.07 -0.00 0.14 -0.04 2.09 2.25 2oqyB1 GLU 126 HB3 0.02 -0.00 0.06 -0.04 1.99 2.02 2oqyB1 GLU 126 HG2 0.01 0.01 -0.31 -0.04 2.34 2.01 2oqyB1 GLU 126 HG3 0.11 -0.01 -0.02 -0.04 2.34 2.37 2oqyB1 LYS 127 H -0.08 0.25 0.06 -0.55 8.42 8.09 2oqyB1 LYS 127 HA -0.12 0.16 0.71 -0.75 4.32 4.32 2oqyB1 LYS 127 HB2 -0.57 0.03 -0.20 -0.04 1.87 1.10 2oqyB1 LYS 127 HB3 -0.89 0.03 -0.28 -0.04 1.79 0.62 2oqyB1 LYS 127 HG2 -0.34 -0.14 -0.10 -0.04 1.46 0.84 2oqyB1 LYS 127 HG3 -0.36 0.04 -0.35 -0.04 1.46 0.74 2oqyB1 LYS 127 HD2 -1.19 0.04 -0.18 -0.04 1.69 0.31 2oqyB1 LYS 127 HD3 -0.76 -0.03 -0.15 -0.04 1.68 0.70 2oqyB1 LYS 127 HE2 -2.00 0.04 -0.13 -0.04 2.99 0.86 2oqyB1 LYS 127 HE3 -0.77 0.02 -0.09 -0.04 2.99 2.11 2oqyB1 ILE 128 H 0.01 0.57 0.28 -0.55 8.25 8.56 2oqyB1 ILE 128 HA 0.08 0.20 0.90 -0.75 4.18 4.61 2oqyB1 ILE 128 HB 0.05 0.05 0.05 -0.04 1.89 2.00 2oqyB1 ILE 128 HG12 0.04 0.07 0.04 -0.04 1.49 1.60 2oqyB1 ILE 128 HG13 0.07 -0.06 -0.09 -0.04 1.21 1.08 2oqyB1 ILE 128 HG23 0.03 -0.00 -0.27 -0.04 0.93 0.65 2oqyB1 ILE 128 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.82 2oqyB1 LYS 129 H 0.06 0.18 0.14 -0.55 8.42 8.24 2oqyB1 LYS 129 HA -0.39 0.19 0.64 -0.75 4.32 4.01 2oqyB1 LYS 129 HB2 -0.15 -0.00 0.09 -0.04 1.87 1.76 2oqyB1 LYS 129 HB3 -0.08 -0.08 0.07 -0.04 1.79 1.66 2oqyB1 LYS 129 HG2 -0.19 -0.06 -0.02 -0.04 1.46 1.15 2oqyB1 LYS 129 HG3 -0.23 0.15 0.02 -0.04 1.46 1.35 2oqyB1 LYS 129 HD2 -1.30 0.11 -0.01 -0.04 1.69 0.46 2oqyB1 LYS 129 HD3 -0.87 -0.07 -0.01 -0.04 1.68 0.69 2oqyB1 LYS 129 HE2 -0.23 -0.07 0.02 -0.04 2.99 2.66 2oqyB1 LYS 129 HE3 -0.30 0.05 0.15 -0.04 2.99 2.84 2oqyB1 VAL 130 H -0.11 0.73 0.37 -0.55 8.24 8.68 2oqyB1 VAL 130 HA 0.00 0.16 0.80 -0.75 4.13 4.35 2oqyB1 VAL 130 HB 0.04 -0.06 -0.27 -0.04 2.12 1.79 2oqyB1 VAL 130 HG13 0.14 0.00 -0.33 -0.04 0.97 0.74 2oqyB1 VAL 130 HG23 0.16 0.01 -0.39 -0.04 0.95 0.68 2oqyB1 CYS 131 H -0.04 0.25 0.12 -0.55 8.50 8.29 2oqyB1 CYS 131 HA -0.12 0.32 0.81 -0.75 4.58 4.84 2oqyB1 CYS 131 HB2 -0.08 -0.08 -0.43 -0.04 2.97 2.34 2oqyB1 CYS 131 HB3 -0.07 0.01 -0.43 -0.04 2.97 2.44 2oqyB1 TYR 132 H -0.30 0.55 0.34 -0.55 8.29 8.34 2oqyB1 TYR 132 HA -0.33 0.13 0.79 -0.75 4.56 4.40 2oqyB1 TYR 132 HB2 -0.84 -0.01 0.00 -0.04 3.06 2.17 2oqyB1 TYR 132 HB3 -0.52 0.02 0.06 -0.04 2.98 2.50 2oqyB1 TYR 132 HD2 -0.34 -0.05 -0.18 -0.04 7.15 6.54 2oqyB1 TYR 132 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.63 2oqyB1 PRO 133 HA -0.13 0.18 0.75 -0.51 4.44 4.73 2oqyB1 PRO 133 HB2 -0.57 -0.03 -0.14 -0.04 2.28 1.50 2oqyB1 PRO 133 HB3 -0.08 -0.01 -0.03 -0.04 2.02 1.85 2oqyB1 PRO 133 HG2 -0.84 0.03 0.06 -0.04 2.03 1.24 2oqyB1 PRO 133 HG3 -0.31 -0.02 -0.00 -0.04 2.03 1.67 2oqyB1 PRO 133 HD2 -1.50 0.12 0.20 -0.04 3.68 2.46 2oqyB1 PRO 133 HD3 -0.44 0.18 0.16 -0.04 3.65 3.52 2oqyB1 ILE 134 H -0.14 0.57 0.29 -0.55 8.25 8.43 2oqyB1 ILE 134 HA -0.25 0.12 0.82 -0.75 4.18 4.12 2oqyB1 ILE 134 HB -0.15 -0.01 0.21 -0.04 1.89 1.89 2oqyB1 ILE 134 HG12 -0.06 0.02 -0.05 -0.04 1.49 1.37 2oqyB1 ILE 134 HG13 0.12 0.02 -0.35 -0.04 1.21 0.96 2oqyB1 ILE 134 HG23 -0.50 0.01 -0.08 -0.04 0.93 0.33 2oqyB1 ILE 134 HD13 -0.12 -0.00 -0.11 -0.04 0.88 0.61 2oqyB1 PHE 135 H -0.37 0.16 0.03 -0.55 8.34 7.61 2oqyB1 PHE 135 HA 0.06 0.00 0.51 -0.75 4.62 4.44 2oqyB1 PHE 135 HB2 -0.13 0.02 0.03 -0.04 3.15 3.03 2oqyB1 PHE 135 HB3 -0.16 0.00 0.06 -0.04 3.06 2.93 2oqyB1 PHE 135 HD2 -0.27 -0.01 -0.02 -0.04 7.28 6.95 2oqyB1 PHE 135 HE2 -0.18 0.01 -0.06 -0.04 7.38 7.12 2oqyB1 PHE 135 HZ -0.19 0.01 -0.05 -0.04 7.32 7.04 2oqyB1 ARG 136 H 0.14 0.04 0.12 -0.55 8.46 8.21 2oqyB1 ARG 136 HA 0.04 0.23 0.42 -0.75 4.34 4.28 2oqyB1 ARG 136 HB2 0.02 -0.10 -0.10 -0.04 1.90 1.68 2oqyB1 ARG 136 HB3 0.10 -0.02 -0.22 -0.04 1.80 1.62 2oqyB1 ARG 136 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2oqyB1 ARG 136 HG3 -0.02 -0.01 -0.13 -0.04 1.67 1.47 2oqyB1 ARG 136 HD2 0.01 0.03 -0.09 -0.04 3.22 3.12 2oqyB1 ARG 136 HD3 0.00 -0.08 -0.14 -0.04 3.22 2.96 2oqyB1 HIS 137 H 0.19 0.11 0.15 -0.55 8.41 8.32 2oqyB1 HIS 137 HA -0.06 0.11 0.53 -0.75 4.63 4.46 2oqyB1 HIS 137 HB2 -0.08 -0.07 -0.05 -0.04 3.26 3.02 2oqyB1 HIS 137 HB3 -0.05 -0.04 -0.11 -0.04 3.20 2.96 2oqyB1 HIS 137 HD2 -0.01 -0.15 -0.18 -0.04 6.97 6.59 2oqyB1 HIS 137 HE1 -1.20 0.07 -0.07 -0.04 7.75 6.51 2oqyB1 ARG 138 H -0.04 -0.00 0.22 -0.55 8.46 8.08 2oqyB1 ARG 138 HA -0.28 0.17 0.77 -0.75 4.34 4.25 2oqyB1 ARG 138 HB2 -0.40 -0.03 0.11 -0.04 1.90 1.54 2oqyB1 ARG 138 HB3 -1.03 0.03 0.01 -0.04 1.80 0.77 2oqyB1 ARG 138 HG2 -0.20 0.02 -0.07 -0.04 1.67 1.39 2oqyB1 ARG 138 HG3 -0.13 0.08 -0.24 -0.04 1.67 1.34 2oqyB1 ARG 138 HD2 -0.12 -0.00 -0.02 -0.04 3.22 3.03 2oqyB1 ARG 138 HD3 -0.07 0.03 -0.04 -0.04 3.22 3.09 2oqyB1 PHE 139 H 0.05 0.04 0.24 -0.55 8.34 8.11 2oqyB1 PHE 139 HA 0.03 0.26 0.91 -0.75 4.62 5.07 2oqyB1 PHE 139 HB2 0.03 -0.07 0.06 -0.04 3.15 3.13 2oqyB1 PHE 139 HB3 0.02 0.05 0.12 -0.04 3.06 3.20 2oqyB1 PHE 139 HD2 0.01 -0.01 0.00 -0.04 7.28 7.24 2oqyB1 PHE 139 HE2 -0.00 0.05 -0.03 -0.04 7.38 7.36 2oqyB1 PHE 139 HZ -0.00 0.05 -0.03 -0.04 7.32 7.30 2oqyB1 SER 140 H 0.15 0.28 0.15 -0.55 8.46 8.49 2oqyB1 SER 140 HA 0.08 0.07 0.43 -0.75 4.49 4.32 2oqyB1 SER 140 HB2 0.07 0.05 0.08 -0.04 3.95 4.10 2oqyB1 SER 140 HB3 0.05 0.09 0.08 -0.04 3.93 4.10 2oqyB1 GLU 141 H 0.17 0.01 -0.51 -0.55 8.60 7.73 2oqyB1 GLU 141 HA 0.07 0.15 0.43 -0.75 4.29 4.18 2oqyB1 GLU 141 HB2 0.06 -0.00 -0.02 -0.04 2.09 2.08 2oqyB1 GLU 141 HB3 0.02 0.08 0.08 -0.04 1.99 2.13 2oqyB1 GLU 141 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 2oqyB1 GLU 141 HG3 0.07 -0.15 0.02 -0.04 2.34 2.25 2oqyB1 GLU 142 H 0.19 0.44 -0.29 -0.55 8.60 8.38 2oqyB1 GLU 142 HA 0.08 0.16 0.64 -0.75 4.29 4.41 2oqyB1 GLU 142 HB2 0.13 0.04 0.12 -0.04 2.09 2.34 2oqyB1 GLU 142 HB3 -0.04 0.06 0.09 -0.04 1.99 2.05 2oqyB1 GLU 142 HG2 0.10 0.10 -0.00 -0.04 2.34 2.50 2oqyB1 GLU 142 HG3 0.24 -0.10 0.04 -0.04 2.34 2.47 2oqyB1 VAL 143 H 0.21 0.28 -0.23 -0.55 8.24 7.95 2oqyB1 VAL 143 HA 0.48 0.05 0.33 -0.75 4.13 4.23 2oqyB1 VAL 143 HB 0.11 0.11 0.12 -0.04 2.12 2.42 2oqyB1 VAL 143 HG13 0.16 0.01 -0.18 -0.04 0.97 0.92 2oqyB1 VAL 143 HG23 -0.01 -0.03 0.11 -0.04 0.95 0.98 2oqyB1 GLU 144 H 0.10 0.20 -0.24 -0.55 8.60 8.11 2oqyB1 GLU 144 HA 0.08 0.09 0.35 -0.75 4.29 4.06 2oqyB1 GLU 144 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 2oqyB1 GLU 144 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 2oqyB1 GLU 144 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2oqyB1 GLU 144 HG3 0.04 0.00 -0.03 -0.04 2.34 2.31 2oqyB1 SER 145 H 0.07 0.16 -0.20 -0.55 8.46 7.94 2oqyB1 SER 145 HA 0.04 0.06 0.41 -0.75 4.49 4.26 2oqyB1 SER 145 HB2 0.03 -0.00 0.12 -0.04 3.95 4.06 2oqyB1 SER 145 HB3 0.03 0.12 0.15 -0.04 3.93 4.18 2oqyB1 ASN 146 H 0.09 0.44 -0.19 -0.55 8.53 8.32 2oqyB1 ASN 146 HA 0.01 0.04 0.53 -0.75 4.76 4.60 2oqyB1 ASN 146 HB2 0.12 0.08 0.10 -0.04 2.88 3.14 2oqyB1 ASN 146 HB3 -0.14 -0.01 0.01 -0.04 2.79 2.61 2oqyB1 ASN 146 HD21 -0.60 0.02 -0.09 -0.04 7.03 6.32 2oqyB1 ASN 146 HD22 -1.17 -0.08 -0.13 -0.04 7.74 6.32 2oqyB1 LEU 147 H 0.18 0.46 -0.20 -0.55 8.37 8.27 2oqyB1 LEU 147 HA 0.17 0.05 0.49 -0.75 4.35 4.29 2oqyB1 LEU 147 HB2 0.11 0.16 0.16 -0.04 1.64 2.03 2oqyB1 LEU 147 HB3 0.13 -0.01 0.00 -0.04 1.64 1.72 2oqyB1 LEU 147 HG 0.19 0.12 0.01 -0.04 1.64 1.92 2oqyB1 LEU 147 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 2oqyB1 LEU 147 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.69 2oqyB1 ASP 148 H 0.08 0.38 -0.25 -0.55 8.40 8.06 2oqyB1 ASP 148 HA 0.07 0.04 0.44 -0.75 4.63 4.43 2oqyB1 ASP 148 HB2 0.04 0.22 0.16 -0.04 2.71 3.10 2oqyB1 ASP 148 HB3 0.03 -0.04 0.02 -0.04 2.70 2.68 2oqyB1 VAL 149 H 0.04 0.28 -0.24 -0.55 8.24 7.77 2oqyB1 VAL 149 HA -0.01 0.03 0.42 -0.75 4.13 3.82 2oqyB1 VAL 149 HB 0.01 0.15 0.18 -0.04 2.12 2.42 2oqyB1 VAL 149 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.90 2oqyB1 VAL 149 HG23 0.04 0.06 0.07 -0.04 0.95 1.07 2oqyB1 VAL 150 H -0.06 0.47 -0.18 -0.55 8.24 7.91 2oqyB1 VAL 150 HA -0.42 0.03 0.31 -0.75 4.13 3.30 2oqyB1 VAL 150 HB -0.27 0.09 0.14 -0.04 2.12 2.04 2oqyB1 VAL 150 HG13 -1.04 0.00 -0.21 -0.04 0.97 -0.32 2oqyB1 VAL 150 HG23 -0.53 0.03 -0.02 -0.04 0.95 0.39 2oqyB1 ARG 151 H 0.03 0.52 -0.19 -0.55 8.46 8.27 2oqyB1 ARG 151 HA 0.12 0.04 0.36 -0.75 4.34 4.11 2oqyB1 ARG 151 HB2 0.36 0.06 0.11 -0.04 1.90 2.39 2oqyB1 ARG 151 HB3 0.12 0.05 0.11 -0.04 1.80 2.04 2oqyB1 ARG 151 HG2 0.12 -0.02 -0.10 -0.04 1.67 1.63 2oqyB1 ARG 151 HG3 0.28 -0.00 0.04 -0.04 1.67 1.94 2oqyB1 ARG 151 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.19 2oqyB1 ARG 151 HD3 0.08 0.01 -0.02 -0.04 3.22 3.25 2oqyB1 GLN 152 H 0.02 0.52 -0.25 -0.55 8.47 8.21 2oqyB1 GLN 152 HA 0.03 0.02 0.44 -0.75 4.36 4.09 2oqyB1 GLN 152 HB2 0.01 0.01 0.12 -0.04 2.15 2.24 2oqyB1 GLN 152 HB3 -0.03 0.08 0.19 -0.04 2.02 2.22 2oqyB1 GLN 152 HG2 -0.02 -0.01 -0.25 -0.04 2.40 2.08 2oqyB1 GLN 152 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.33 2oqyB1 GLN 152 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.85 2oqyB1 GLN 152 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2oqyB1 LYS 153 H -0.01 0.69 0.02 -0.55 8.42 8.56 2oqyB1 LYS 153 HA 0.02 0.00 0.44 -0.75 4.32 4.03 2oqyB1 LYS 153 HB2 0.19 0.12 0.05 -0.04 1.87 2.19 2oqyB1 LYS 153 HB3 -0.21 -0.10 0.05 -0.04 1.79 1.49 2oqyB1 LYS 153 HG2 -0.29 0.27 0.08 -0.04 1.46 1.49 2oqyB1 LYS 153 HG3 -1.35 -0.06 -0.03 -0.04 1.46 -0.02 2oqyB1 LYS 153 HD2 -0.22 -0.04 -0.09 -0.04 1.69 1.31 2oqyB1 LYS 153 HD3 -0.52 -0.01 -0.00 -0.04 1.68 1.10 2oqyB1 LYS 153 HE2 -1.36 -0.03 -0.01 -0.04 2.99 1.56 2oqyB1 LYS 153 HE3 -0.29 -0.03 0.03 -0.04 2.99 2.65 2oqyB1 LEU 154 H 0.11 0.55 -0.29 -0.55 8.37 8.19 2oqyB1 LEU 154 HA 0.10 0.21 0.24 -0.75 4.35 4.15 2oqyB1 LEU 154 HB2 0.06 0.04 0.04 -0.04 1.64 1.74 2oqyB1 LEU 154 HB3 0.06 0.06 0.11 -0.04 1.64 1.83 2oqyB1 LEU 154 HG 0.08 -0.05 -0.33 -0.04 1.64 1.31 2oqyB1 LEU 154 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2oqyB1 LEU 154 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 2oqyB1 GLU 155 H 0.06 0.47 -0.16 -0.55 8.60 8.42 2oqyB1 GLU 155 HA 0.04 0.05 0.46 -0.75 4.29 4.09 2oqyB1 GLU 155 HB2 0.03 -0.08 0.11 -0.04 2.09 2.12 2oqyB1 GLU 155 HB3 0.05 0.01 0.13 -0.04 1.99 2.13 2oqyB1 GLU 155 HG2 0.04 0.20 0.24 -0.04 2.34 2.78 2oqyB1 GLU 155 HG3 0.03 -0.00 -0.10 -0.04 2.34 2.23 2oqyB1 GLN 156 H 0.05 0.28 -0.55 -0.55 8.47 7.71 2oqyB1 GLN 156 HA 0.01 0.07 0.58 -0.75 4.36 4.27 2oqyB1 GLN 156 HB2 0.15 0.06 0.13 -0.04 2.15 2.45 2oqyB1 GLN 156 HB3 0.09 -0.08 0.17 -0.04 2.02 2.15 2oqyB1 GLN 156 HG2 0.04 -0.05 0.00 -0.04 2.40 2.35 2oqyB1 GLN 156 HG3 0.04 0.32 0.07 -0.04 2.39 2.78 2oqyB1 GLN 156 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.90 2oqyB1 GLN 156 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2oqyB1 GLY 157 H -0.02 0.52 -0.62 -0.55 8.43 7.76 2oqyB1 GLY 157 HA2 -0.09 0.05 0.27 -0.51 4.01 3.74 2oqyB1 GLY 157 HA3 -0.23 -0.03 0.85 -0.51 4.01 4.09 2oqyB1 PHE 158 H -0.06 0.50 -0.11 -0.55 8.34 8.12 2oqyB1 PHE 158 HA -0.19 0.01 0.61 -0.75 4.62 4.30 2oqyB1 PHE 158 HB2 -0.33 0.01 0.00 -0.04 3.15 2.79 2oqyB1 PHE 158 HB3 -0.51 0.03 -0.00 -0.04 3.06 2.54 2oqyB1 PHE 158 HD2 -0.20 0.10 -0.07 -0.04 7.28 7.07 2oqyB1 PHE 158 HE2 -0.24 0.01 -0.14 -0.04 7.38 6.97 2oqyB1 PHE 158 HZ -0.26 -0.03 -0.10 -0.04 7.32 6.89 2oqyB1 ASP 159 H -0.10 0.27 0.18 -0.55 8.40 8.20 2oqyB1 ASP 159 HA 0.05 0.16 0.75 -0.75 4.63 4.83 2oqyB1 ASP 159 HB2 0.02 0.21 0.24 -0.04 2.71 3.14 2oqyB1 ASP 159 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2oqyB1 VAL 160 H -0.23 0.08 -0.05 -0.55 8.24 7.50 2oqyB1 VAL 160 HA 0.02 0.32 1.11 -0.75 4.13 4.83 2oqyB1 VAL 160 HB -0.12 0.13 0.13 -0.04 2.12 2.22 2oqyB1 VAL 160 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.75 2oqyB1 VAL 160 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.71 2oqyB1 PHE 161 H 0.18 0.67 0.42 -0.55 8.34 9.06 2oqyB1 PHE 161 HA -0.00 0.10 0.97 -0.75 4.62 4.94 2oqyB1 PHE 161 HB2 0.03 -0.03 -0.03 -0.04 3.15 3.07 2oqyB1 PHE 161 HB3 0.01 0.03 0.07 -0.04 3.06 3.13 2oqyB1 PHE 161 HD2 0.04 0.10 -0.23 -0.04 7.28 7.15 2oqyB1 PHE 161 HE2 -0.14 0.01 -0.16 -0.04 7.38 7.06 2oqyB1 PHE 161 HZ -0.11 0.08 -0.03 -0.04 7.32 7.22 2oqyB1 ARG 162 H 0.08 0.51 0.20 -0.55 8.46 8.70 2oqyB1 ARG 162 HA -0.03 0.07 0.82 -0.75 4.34 4.44 2oqyB1 ARG 162 HB2 -0.19 -0.02 -0.10 -0.04 1.90 1.54 2oqyB1 ARG 162 HB3 -0.07 0.05 -0.21 -0.04 1.80 1.53 2oqyB1 ARG 162 HG2 -0.07 0.05 -0.30 -0.04 1.67 1.31 2oqyB1 ARG 162 HG3 -0.20 -0.08 -0.20 -0.04 1.67 1.15 2oqyB1 ARG 162 HD2 -0.13 -0.04 -0.21 -0.04 3.22 2.79 2oqyB1 ARG 162 HD3 -0.03 0.06 -0.23 -0.04 3.22 2.98 2oqyB1 LEU 163 H -0.04 0.80 0.29 -0.55 8.37 8.87 2oqyB1 LEU 163 HA -0.11 0.27 1.14 -0.75 4.35 4.90 2oqyB1 LEU 163 HB2 0.10 0.02 -0.08 -0.04 1.64 1.64 2oqyB1 LEU 163 HB3 0.12 0.02 0.13 -0.04 1.64 1.87 2oqyB1 LEU 163 HG -0.11 -0.02 -0.46 -0.04 1.64 1.01 2oqyB1 LEU 163 HD13 -0.24 0.02 -0.02 -0.04 0.93 0.65 2oqyB1 LEU 163 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2oqyB1 TYR 164 H 0.02 0.58 0.23 -0.55 8.29 8.57 2oqyB1 TYR 164 HA -0.07 0.21 0.81 -0.75 4.56 4.75 2oqyB1 TYR 164 HB2 -0.01 -0.12 0.25 -0.04 3.06 3.13 2oqyB1 TYR 164 HB3 0.00 0.04 0.08 -0.04 2.98 3.06 2oqyB1 TYR 164 HD2 -0.05 0.12 -0.13 -0.04 7.15 7.05 2oqyB1 TYR 164 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 2oqyB1 VAL 165 H -0.20 0.71 0.25 -0.55 8.24 8.46 2oqyB1 VAL 165 HA -0.10 0.08 0.85 -0.75 4.13 4.20 2oqyB1 VAL 165 HB -0.30 -0.14 0.03 -0.04 2.12 1.67 2oqyB1 VAL 165 HG13 -0.31 0.05 -0.32 -0.04 0.97 0.34 2oqyB1 VAL 165 HG23 -1.03 0.02 -0.33 -0.04 0.95 -0.44 2oqyB1 GLY 166 H -0.07 0.07 -0.01 -0.55 8.43 7.88 2oqyB1 GLY 166 HA2 0.19 0.02 0.26 -0.51 4.01 3.98 2oqyB1 GLY 166 HA3 0.17 0.31 0.85 -0.51 4.01 4.83 2oqyB1 LYS 167 H 0.00 0.09 -0.18 -0.55 8.42 7.78 2oqyB1 LYS 167 HA 0.00 0.19 0.60 -0.75 4.32 4.35 2oqyB1 LYS 167 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 2oqyB1 LYS 167 HB3 -0.07 0.10 0.02 -0.04 1.79 1.79 2oqyB1 LYS 167 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.38 2oqyB1 LYS 167 HG3 -0.06 0.01 -0.05 -0.04 1.46 1.32 2oqyB1 LYS 167 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.55 2oqyB1 LYS 167 HD3 -0.03 0.02 0.11 -0.04 1.68 1.74 2oqyB1 LYS 167 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 2oqyB1 LYS 167 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2oqyB1 ASN 168 H -0.03 0.11 -0.06 -0.55 8.53 8.00 2oqyB1 ASN 168 HA -0.03 0.25 0.83 -0.75 4.76 5.05 2oqyB1 ASN 168 HB2 -0.10 0.26 -0.15 -0.04 2.88 2.85 2oqyB1 ASN 168 HB3 -0.04 -0.08 -0.09 -0.04 2.79 2.54 2oqyB1 ASN 168 HD21 0.01 -0.08 0.03 -0.04 7.03 6.95 2oqyB1 ASN 168 HD22 -0.10 0.67 0.07 -0.04 7.74 8.34 2oqyB1 LEU 169 H -0.01 0.36 -0.05 -0.55 8.37 8.12 2oqyB1 LEU 169 HA -0.03 0.01 0.34 -0.75 4.35 3.92 2oqyB1 LEU 169 HB2 0.00 0.04 0.05 -0.04 1.64 1.70 2oqyB1 LEU 169 HB3 0.00 0.09 0.01 -0.04 1.64 1.71 2oqyB1 LEU 169 HG 0.03 0.03 -0.06 -0.04 1.64 1.60 2oqyB1 LEU 169 HD13 0.03 0.04 -0.02 -0.04 0.93 0.95 2oqyB1 LEU 169 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2oqyB1 ASP 170 H -0.01 0.11 -0.26 -0.55 8.40 7.69 2oqyB1 ASP 170 HA -0.01 0.18 0.42 -0.75 4.63 4.47 2oqyB1 ASP 170 HB2 -0.00 -0.06 0.02 -0.04 2.71 2.63 2oqyB1 ASP 170 HB3 0.00 0.06 0.00 -0.04 2.70 2.73 2oqyB1 ALA 171 H -0.04 0.13 -0.30 -0.55 8.40 7.65 2oqyB1 ALA 171 HA -0.06 0.06 0.44 -0.75 4.34 4.02 2oqyB1 ALA 171 HB3 -0.03 0.03 -0.17 -0.04 1.41 1.20 2oqyB1 ASP 172 H -0.10 0.51 -0.06 -0.55 8.40 8.21 2oqyB1 ASP 172 HA -0.24 0.04 0.35 -0.75 4.63 4.03 2oqyB1 ASP 172 HB2 -0.11 0.10 0.12 -0.04 2.71 2.78 2oqyB1 ASP 172 HB3 -0.18 0.07 -0.02 -0.04 2.70 2.53 2oqyB1 GLU 173 H -0.07 0.54 -0.24 -0.55 8.60 8.29 2oqyB1 GLU 173 HA -0.08 0.07 0.38 -0.75 4.29 3.91 2oqyB1 GLU 173 HB2 -0.00 0.18 0.16 -0.04 2.09 2.39 2oqyB1 GLU 173 HB3 -0.00 0.04 0.07 -0.04 1.99 2.05 2oqyB1 GLU 173 HG2 0.20 -0.02 -0.04 -0.04 2.34 2.44 2oqyB1 GLU 173 HG3 0.21 0.06 0.02 -0.04 2.34 2.59 2oqyB1 GLU 174 H -0.08 0.41 -0.21 -0.55 8.60 8.17 2oqyB1 GLU 174 HA -0.08 0.06 0.44 -0.75 4.29 3.95 2oqyB1 GLU 174 HB2 -0.04 0.09 0.18 -0.04 2.09 2.28 2oqyB1 GLU 174 HB3 -0.05 -0.01 0.16 -0.04 1.99 2.04 2oqyB1 GLU 174 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.20 2oqyB1 GLU 174 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 2oqyB1 PHE 175 H -0.09 0.60 -0.09 -0.55 8.34 8.21 2oqyB1 PHE 175 HA -0.14 -0.02 0.38 -0.75 4.62 4.09 2oqyB1 PHE 175 HB2 -0.54 -0.08 0.11 -0.04 3.15 2.60 2oqyB1 PHE 175 HB3 -0.34 0.17 0.18 -0.04 3.06 3.02 2oqyB1 PHE 175 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.15 2oqyB1 PHE 175 HE2 -0.06 0.01 -0.26 -0.04 7.38 7.04 2oqyB1 PHE 175 HZ -0.22 0.05 -0.12 -0.04 7.32 7.00 2oqyB1 LEU 176 H -0.16 0.56 -0.11 -0.55 8.37 8.11 2oqyB1 LEU 176 HA -0.40 0.00 0.35 -0.75 4.35 3.55 2oqyB1 LEU 176 HB2 -0.53 0.10 0.12 -0.04 1.64 1.29 2oqyB1 LEU 176 HB3 -0.40 -0.00 0.02 -0.04 1.64 1.22 2oqyB1 LEU 176 HG -0.08 0.11 0.06 -0.04 1.64 1.69 2oqyB1 LEU 176 HD13 -0.28 0.00 -0.02 -0.04 0.93 0.58 2oqyB1 LEU 176 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 2oqyB1 SER 177 H -0.50 0.49 -0.26 -0.55 8.46 7.64 2oqyB1 SER 177 HA -0.53 0.04 0.46 -0.75 4.49 3.71 2oqyB1 SER 177 HB2 -0.26 0.07 0.13 -0.04 3.95 3.85 2oqyB1 SER 177 HB3 -0.17 0.05 0.19 -0.04 3.93 3.96 2oqyB1 ARG 178 H -0.24 0.68 -0.04 -0.55 8.46 8.31 2oqyB1 ARG 178 HA -0.11 0.00 0.45 -0.75 4.34 3.93 2oqyB1 ARG 178 HB2 -0.19 0.12 0.17 -0.04 1.90 1.95 2oqyB1 ARG 178 HB3 -0.09 -0.06 0.01 -0.04 1.80 1.61 2oqyB1 ARG 178 HG2 -0.09 0.20 0.07 -0.04 1.67 1.81 2oqyB1 ARG 178 HG3 -0.04 -0.12 -0.06 -0.04 1.67 1.42 2oqyB1 ARG 178 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.12 2oqyB1 ARG 178 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2oqyB1 VAL 179 H -0.40 0.59 -0.11 -0.55 8.24 7.77 2oqyB1 VAL 179 HA 0.10 -0.00 0.43 -0.75 4.13 3.91 2oqyB1 VAL 179 HB -0.18 0.00 -0.05 -0.04 2.12 1.85 2oqyB1 VAL 179 HG13 -0.96 0.06 -0.04 -0.04 0.97 -0.01 2oqyB1 VAL 179 HG23 -0.29 0.03 0.02 -0.04 0.95 0.67 2oqyB1 LYS 180 H -0.16 0.51 -0.14 -0.55 8.42 8.08 2oqyB1 LYS 180 HA 0.03 0.11 0.39 -0.75 4.32 4.09 2oqyB1 LYS 180 HB2 0.02 0.03 0.13 -0.04 1.87 2.02 2oqyB1 LYS 180 HB3 -0.00 0.08 0.17 -0.04 1.79 2.00 2oqyB1 LYS 180 HG2 0.06 -0.01 -0.14 -0.04 1.46 1.33 2oqyB1 LYS 180 HG3 0.08 0.00 0.02 -0.04 1.46 1.53 2oqyB1 LYS 180 HD2 0.31 -0.04 -0.00 -0.04 1.69 1.92 2oqyB1 LYS 180 HD3 0.26 -0.01 -0.00 -0.04 1.68 1.89 2oqyB1 LYS 180 HE2 0.09 0.01 0.01 -0.04 2.99 3.05 2oqyB1 LYS 180 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 2oqyB1 GLU 181 H -0.07 0.47 -0.26 -0.55 8.60 8.20 2oqyB1 GLU 181 HA -0.03 0.00 0.40 -0.75 4.29 3.92 2oqyB1 GLU 181 HB2 -0.04 0.01 0.12 -0.04 2.09 2.13 2oqyB1 GLU 181 HB3 -0.08 0.06 0.23 -0.04 1.99 2.16 2oqyB1 GLU 181 HG2 -0.05 -0.08 -0.01 -0.04 2.34 2.15 2oqyB1 GLU 181 HG3 -0.08 0.02 -0.24 -0.04 2.34 2.01 2oqyB1 GLU 182 H -0.13 0.63 0.04 -0.55 8.60 8.59 2oqyB1 GLU 182 HA -0.23 0.05 0.51 -0.75 4.29 3.87 2oqyB1 GLU 182 HB2 -0.28 -0.06 0.11 -0.04 2.09 1.81 2oqyB1 GLU 182 HB3 -0.58 0.02 0.12 -0.04 1.99 1.50 2oqyB1 GLU 182 HG2 -1.15 0.04 -0.25 -0.04 2.34 0.94 2oqyB1 GLU 182 HG3 -0.41 -0.04 0.04 -0.04 2.34 1.88 2oqyB1 PHE 183 H 0.01 0.67 0.03 -0.55 8.34 8.49 2oqyB1 PHE 183 HA -0.02 0.17 0.88 -0.75 4.62 4.90 2oqyB1 PHE 183 HB2 -0.05 0.15 -0.01 -0.04 3.15 3.20 2oqyB1 PHE 183 HB3 -0.01 -0.12 -0.01 -0.04 3.06 2.89 2oqyB1 PHE 183 HD2 -0.07 0.05 0.01 -0.04 7.28 7.23 2oqyB1 PHE 183 HE2 -0.07 -0.03 -0.05 -0.04 7.38 7.19 2oqyB1 PHE 183 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 2oqyB1 GLY 184 H 0.04 0.41 -0.11 -0.55 8.43 8.23 2oqyB1 GLY 184 HA2 0.04 0.16 0.41 -0.51 4.01 4.11 2oqyB1 GLY 184 HA3 0.04 -0.06 0.44 -0.51 4.01 3.92 2oqyB1 SER 185 H 0.05 0.10 0.23 -0.55 8.46 8.30 2oqyB1 SER 185 HA 0.06 0.23 0.71 -0.75 4.49 4.73 2oqyB1 SER 185 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 2oqyB1 SER 185 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 2oqyB1 ARG 186 H 0.10 0.58 -0.14 -0.55 8.46 8.44 2oqyB1 ARG 186 HA 0.07 0.00 0.43 -0.75 4.34 4.09 2oqyB1 ARG 186 HB2 0.21 0.12 0.13 -0.04 1.90 2.32 2oqyB1 ARG 186 HB3 0.14 -0.05 0.01 -0.04 1.80 1.86 2oqyB1 ARG 186 HG2 0.08 -0.06 0.05 -0.04 1.67 1.70 2oqyB1 ARG 186 HG3 0.07 -0.08 0.07 -0.04 1.67 1.69 2oqyB1 ARG 186 HD2 0.06 -0.08 0.03 -0.04 3.22 3.19 2oqyB1 ARG 186 HD3 0.10 0.17 0.10 -0.04 3.22 3.55 2oqyB1 VAL 187 H 0.10 0.17 -0.38 -0.55 8.24 7.58 2oqyB1 VAL 187 HA 0.08 0.36 1.06 -0.75 4.13 4.88 2oqyB1 VAL 187 HB 0.05 0.01 -0.09 -0.04 2.12 2.04 2oqyB1 VAL 187 HG13 -0.23 -0.02 -0.21 -0.04 0.97 0.47 2oqyB1 VAL 187 HG23 -0.06 -0.04 -0.21 -0.04 0.95 0.60 2oqyB1 ARG 188 H 0.12 0.70 0.37 -0.55 8.46 9.10 2oqyB1 ARG 188 HA 0.06 0.22 0.87 -0.75 4.34 4.73 2oqyB1 ARG 188 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 2oqyB1 ARG 188 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 2oqyB1 ARG 188 HG2 0.03 -0.04 -0.29 -0.04 1.67 1.33 2oqyB1 ARG 188 HG3 0.04 0.06 -0.41 -0.04 1.67 1.32 2oqyB1 ARG 188 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2oqyB1 ARG 188 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.09 2oqyB1 ILE 189 H 0.04 0.65 0.10 -0.55 8.25 8.50 2oqyB1 ILE 189 HA 0.13 0.17 0.81 -0.75 4.18 4.54 2oqyB1 ILE 189 HB 0.12 -0.03 0.10 -0.04 1.89 2.04 2oqyB1 ILE 189 HG12 0.14 0.03 -0.23 -0.04 1.49 1.38 2oqyB1 ILE 189 HG13 0.07 0.03 -0.35 -0.04 1.21 0.92 2oqyB1 ILE 189 HG23 0.20 -0.04 -0.16 -0.04 0.93 0.89 2oqyB1 ILE 189 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 2oqyB1 LYS 190 H 0.00 0.46 0.12 -0.55 8.42 8.45 2oqyB1 LYS 190 HA -0.07 0.26 0.53 -0.75 4.32 4.28 2oqyB1 LYS 190 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 2oqyB1 LYS 190 HB3 -0.02 0.06 0.03 -0.04 1.79 1.82 2oqyB1 LYS 190 HG2 -0.03 0.02 -0.21 -0.04 1.46 1.20 2oqyB1 LYS 190 HG3 -0.04 0.03 -0.09 -0.04 1.46 1.32 2oqyB1 LYS 190 HD2 -0.06 -0.08 -0.54 -0.04 1.69 0.97 2oqyB1 LYS 190 HD3 -0.02 0.03 -0.15 -0.04 1.68 1.49 2oqyB1 LYS 190 HE2 -0.03 0.08 -0.43 -0.04 2.99 2.57 2oqyB1 LYS 190 HE3 -0.05 -0.12 -0.31 -0.04 2.99 2.46 2oqyB1 SER 191 H -0.10 0.19 -0.11 -0.55 8.46 7.90 2oqyB1 SER 191 HA -0.25 0.41 0.80 -0.75 4.49 4.69 2oqyB1 SER 191 HB2 -0.11 0.12 -0.28 -0.04 3.95 3.63 2oqyB1 SER 191 HB3 -0.12 -0.09 -0.14 -0.04 3.93 3.54 2oqyB1 TYR 192 H -0.15 0.45 0.26 -0.55 8.29 8.31 2oqyB1 TYR 192 HA -0.22 0.25 0.87 -0.75 4.56 4.71 2oqyB1 TYR 192 HB2 -0.10 -0.00 0.20 -0.04 3.06 3.12 2oqyB1 TYR 192 HB3 -0.30 -0.05 -0.00 -0.04 2.98 2.59 2oqyB1 TYR 192 HD2 -0.09 0.03 -0.09 -0.04 7.15 6.96 2oqyB1 TYR 192 HE2 -0.04 0.05 -0.17 -0.04 6.85 6.64 2oqyB1 ASP 193 H -0.26 0.84 0.23 -0.55 8.40 8.66 2oqyB1 ASP 193 HA -0.06 0.18 0.94 -0.75 4.63 4.94 2oqyB1 ASP 193 HB2 -0.43 0.03 -0.17 -0.04 2.71 2.10 2oqyB1 ASP 193 HB3 -0.62 -0.03 0.02 -0.04 2.70 2.03 2oqyB1 PHE 194 H 0.20 0.65 0.20 -0.55 8.34 8.85 2oqyB1 PHE 194 HA 0.06 0.29 0.65 -0.75 4.62 4.87 2oqyB1 PHE 194 HB2 0.02 0.20 -0.08 -0.04 3.15 3.25 2oqyB1 PHE 194 HB3 0.05 -0.13 0.04 -0.04 3.06 2.98 2oqyB1 PHE 194 HD2 0.04 0.07 -0.11 -0.04 7.28 7.23 2oqyB1 PHE 194 HE2 0.04 0.00 -0.09 -0.04 7.38 7.29 2oqyB1 PHE 194 HZ 0.03 0.00 -0.16 -0.04 7.32 7.15 2oqyB1 SER 195 H 0.11 0.06 -0.12 -0.55 8.46 7.97 2oqyB1 SER 195 HA -0.03 -0.03 0.29 -0.75 4.49 3.96 2oqyB1 SER 195 HB2 0.17 0.16 -0.18 -0.04 3.95 4.06 2oqyB1 SER 195 HB3 0.18 -0.00 0.16 -0.04 3.93 4.23 2oqyB1 HIS 196 H -0.08 0.39 -0.10 -0.55 8.41 8.07 2oqyB1 HIS 196 HA 0.13 0.25 0.17 -0.75 4.63 4.42 2oqyB1 HIS 196 HB2 0.10 0.16 0.06 -0.04 3.26 3.54 2oqyB1 HIS 196 HB3 0.09 -0.21 0.21 -0.04 3.20 3.25 2oqyB1 HIS 196 HD2 0.16 0.34 -0.04 -0.04 6.97 7.38 2oqyB1 HIS 196 HE1 -0.16 -0.02 -0.02 -0.04 7.75 7.50 2oqyB1 LEU 197 H 0.18 0.45 -0.40 -0.55 8.37 8.06 2oqyB1 LEU 197 HA 0.12 0.16 0.74 -0.75 4.35 4.61 2oqyB1 LEU 197 HB2 0.08 -0.06 0.11 -0.04 1.64 1.73 2oqyB1 LEU 197 HB3 0.11 0.04 0.02 -0.04 1.64 1.77 2oqyB1 LEU 197 HG 0.18 0.31 0.09 -0.04 1.64 2.18 2oqyB1 LEU 197 HD13 0.11 -0.06 -0.26 -0.04 0.93 0.68 2oqyB1 LEU 197 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 2oqyB1 LEU 198 H 0.11 0.12 -0.32 -0.55 8.37 7.73 2oqyB1 LEU 198 HA 0.03 0.20 0.93 -0.75 4.35 4.76 2oqyB1 LEU 198 HB2 -0.08 -0.01 -0.10 -0.04 1.64 1.41 2oqyB1 LEU 198 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.46 2oqyB1 LEU 198 HG 0.18 -0.03 -0.21 -0.04 1.64 1.54 2oqyB1 LEU 198 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 2oqyB1 LEU 198 HD23 0.05 0.09 -0.05 -0.04 0.89 0.94 2oqyB1 ASN 199 H -0.02 0.11 0.14 -0.55 8.53 8.21 2oqyB1 ASN 199 HA 0.06 0.13 0.59 -0.75 4.76 4.78 2oqyB1 ASN 199 HB2 -0.09 -0.02 0.14 -0.04 2.88 2.86 2oqyB1 ASN 199 HB3 -0.02 0.10 0.13 -0.04 2.79 2.97 2oqyB1 ASN 199 HD21 -0.07 0.05 0.06 -0.04 7.03 7.03 2oqyB1 ASN 199 HD22 -0.04 0.08 0.07 -0.04 7.74 7.81 2oqyB1 TRP 200 H 0.29 0.12 0.21 -0.55 7.97 8.06 2oqyB1 TRP 200 HA -0.08 0.35 0.38 -0.75 4.62 4.52 2oqyB1 TRP 200 HB2 -0.04 0.13 0.08 -0.04 3.23 3.37 2oqyB1 TRP 200 HB3 -0.02 -0.05 0.12 -0.04 3.23 3.25 2oqyB1 TRP 200 HD1 -0.01 -0.06 0.12 -0.04 7.22 7.24 2oqyB1 TRP 200 HE1 -0.00 0.02 0.01 -0.04 10.20 10.18 2oqyB1 TRP 200 HE3 -0.06 -0.00 -0.27 -0.04 7.59 7.22 2oqyB1 TRP 200 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 2oqyB1 TRP 200 HZ3 -0.17 0.08 -0.11 -0.04 7.13 6.88 2oqyB1 TRP 200 HH2 -0.06 0.05 -0.04 -0.04 7.19 7.09 2oqyB1 LYS 201 H -0.91 0.06 -0.17 -0.55 8.42 6.84 2oqyB1 LYS 201 HA -0.46 0.16 0.45 -0.75 4.32 3.72 2oqyB1 LYS 201 HB2 -0.62 -0.06 0.07 -0.04 1.87 1.23 2oqyB1 LYS 201 HB3 -0.39 0.05 -0.03 -0.04 1.79 1.38 2oqyB1 LYS 201 HG2 -1.21 0.08 0.02 -0.04 1.46 0.30 2oqyB1 LYS 201 HG3 -2.18 -0.04 0.02 -0.04 1.46 -0.79 2oqyB1 LYS 201 HD2 -0.45 0.04 -0.00 -0.04 1.69 1.24 2oqyB1 LYS 201 HD3 -0.44 -0.02 0.00 -0.04 1.68 1.18 2oqyB1 LYS 201 HE2 -0.24 -0.03 -0.02 -0.04 2.99 2.65 2oqyB1 LYS 201 HE3 -0.23 0.04 -0.00 -0.04 2.99 2.76 2oqyB1 ASP 202 H -0.19 0.15 -0.15 -0.55 8.40 7.66 2oqyB1 ASP 202 HA -0.08 0.09 0.51 -0.75 4.63 4.39 2oqyB1 ASP 202 HB2 -0.08 0.02 0.14 -0.04 2.71 2.75 2oqyB1 ASP 202 HB3 -0.04 0.03 0.02 -0.04 2.70 2.66 2oqyB1 ALA 203 H -0.11 0.45 -0.25 -0.55 8.40 7.94 2oqyB1 ALA 203 HA -0.47 -0.04 0.40 -0.75 4.34 3.48 2oqyB1 ALA 203 HB3 -0.40 0.03 0.04 -0.04 1.41 1.04 2oqyB1 HIS 204 H 0.09 0.61 -0.10 -0.55 8.41 8.46 2oqyB1 HIS 204 HA 0.04 0.05 0.35 -0.75 4.63 4.32 2oqyB1 HIS 204 HB2 0.18 0.04 0.12 -0.04 3.26 3.57 2oqyB1 HIS 204 HB3 0.00 0.09 0.17 -0.04 3.20 3.42 2oqyB1 HIS 204 HD2 0.02 -0.04 -0.08 -0.04 6.97 6.83 2oqyB1 HIS 204 HE1 0.06 0.21 0.02 -0.04 7.75 8.00 2oqyB1 ARG 205 H -0.01 0.40 -0.26 -0.55 8.46 8.04 2oqyB1 ARG 205 HA -0.13 0.06 0.42 -0.75 4.34 3.93 2oqyB1 ARG 205 HB2 -0.03 0.11 0.18 -0.04 1.90 2.12 2oqyB1 ARG 205 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 2oqyB1 ARG 205 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 2oqyB1 ARG 205 HG3 -0.04 0.01 0.05 -0.04 1.67 1.65 2oqyB1 ARG 205 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.18 2oqyB1 ARG 205 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2oqyB1 ALA 206 H -0.02 0.48 -0.19 -0.55 8.40 8.13 2oqyB1 ALA 206 HA 0.06 -0.04 0.43 -0.75 4.34 4.03 2oqyB1 ALA 206 HB3 0.21 0.01 0.10 -0.04 1.41 1.68 2oqyB1 ILE 207 H 0.05 0.92 0.01 -0.55 8.25 8.68 2oqyB1 ILE 207 HA 0.22 -0.07 0.35 -0.75 4.18 3.92 2oqyB1 ILE 207 HB 0.05 0.14 0.13 -0.04 1.89 2.17 2oqyB1 ILE 207 HG12 0.31 -0.07 -0.01 -0.04 1.49 1.69 2oqyB1 ILE 207 HG13 0.10 0.06 0.02 -0.04 1.21 1.35 2oqyB1 ILE 207 HG23 0.15 0.00 -0.12 -0.04 0.93 0.92 2oqyB1 ILE 207 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.76 2oqyB1 LYS 208 H -0.09 0.49 -0.37 -0.55 8.42 7.89 2oqyB1 LYS 208 HA -0.02 0.04 0.35 -0.75 4.32 3.94 2oqyB1 LYS 208 HB2 -0.28 0.12 0.14 -0.04 1.87 1.81 2oqyB1 LYS 208 HB3 -0.10 0.08 0.12 -0.04 1.79 1.85 2oqyB1 LYS 208 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 2oqyB1 LYS 208 HG3 -0.05 0.00 0.05 -0.04 1.46 1.42 2oqyB1 LYS 208 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.54 2oqyB1 LYS 208 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2oqyB1 LYS 208 HE2 -0.34 0.04 -0.04 -0.04 2.99 2.60 2oqyB1 LYS 208 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2oqyB1 ARG 209 H 0.00 0.34 -0.13 -0.55 8.46 8.12 2oqyB1 ARG 209 HA -0.01 0.17 0.73 -0.75 4.34 4.47 2oqyB1 ARG 209 HB2 0.01 -0.06 0.05 -0.04 1.90 1.87 2oqyB1 ARG 209 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 2oqyB1 ARG 209 HG2 0.01 0.20 0.21 -0.04 1.67 2.06 2oqyB1 ARG 209 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.61 2oqyB1 ARG 209 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 2oqyB1 ARG 209 HD3 0.01 -0.11 -0.03 -0.04 3.22 3.06 2oqyB1 LEU 210 H 0.04 0.63 0.01 -0.55 8.37 8.51 2oqyB1 LEU 210 HA 0.04 0.02 0.48 -0.75 4.35 4.14 2oqyB1 LEU 210 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 2oqyB1 LEU 210 HB3 -0.39 -0.02 -0.02 -0.04 1.64 1.17 2oqyB1 LEU 210 HG 0.01 0.18 0.03 -0.04 1.64 1.81 2oqyB1 LEU 210 HD13 -0.22 -0.04 -0.11 -0.04 0.93 0.51 2oqyB1 LEU 210 HD23 -0.11 -0.03 -0.08 -0.04 0.89 0.63 2oqyB1 THR 211 H 0.10 0.63 -0.09 -0.55 8.28 8.37 2oqyB1 THR 211 HA 0.18 0.17 0.36 -0.75 4.39 4.34 2oqyB1 THR 211 HB 0.13 -0.05 0.09 -0.04 4.32 4.45 2oqyB1 THR 211 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19 2oqyB1 LYS 212 H 0.00 0.22 -1.09 -0.55 8.42 7.00 2oqyB1 LYS 212 HA -0.09 0.03 0.42 -0.75 4.32 3.93 2oqyB1 LYS 212 HB2 -0.35 0.08 0.05 -0.04 1.87 1.60 2oqyB1 LYS 212 HB3 -0.39 -0.10 0.04 -0.04 1.79 1.30 2oqyB1 LYS 212 HG2 -0.05 0.12 0.10 -0.04 1.46 1.58 2oqyB1 LYS 212 HG3 -0.11 -0.11 0.09 -0.04 1.46 1.29 2oqyB1 LYS 212 HD2 -0.10 -0.06 0.05 -0.04 1.69 1.54 2oqyB1 LYS 212 HD3 -0.05 0.04 -0.00 -0.04 1.68 1.63 2oqyB1 LYS 212 HE2 -0.05 -0.08 0.02 -0.04 2.99 2.84 2oqyB1 LYS 212 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 2oqyB1 TYR 213 H 0.10 0.53 -0.18 -0.55 8.29 8.19 2oqyB1 TYR 213 HA 0.04 0.10 0.75 -0.75 4.56 4.70 2oqyB1 TYR 213 HB2 0.05 0.08 0.17 -0.04 3.06 3.32 2oqyB1 TYR 213 HB3 0.04 -0.03 -0.04 -0.04 2.98 2.91 2oqyB1 TYR 213 HD2 -0.02 0.06 0.01 -0.04 7.15 7.16 2oqyB1 TYR 213 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 2oqyB1 ASP 214 H 0.11 0.24 -0.03 -0.55 8.40 8.18 2oqyB1 ASP 214 HA 0.04 0.15 0.88 -0.75 4.63 4.95 2oqyB1 ASP 214 HB2 0.12 0.16 -0.09 -0.04 2.71 2.85 2oqyB1 ASP 214 HB3 0.09 0.01 0.18 -0.04 2.70 2.93 2oqyB1 LEU 215 H 0.07 0.24 -0.11 -0.55 8.37 8.02 2oqyB1 LEU 215 HA 0.06 0.23 0.83 -0.75 4.35 4.71 2oqyB1 LEU 215 HB2 0.06 -0.13 0.16 -0.04 1.64 1.69 2oqyB1 LEU 215 HB3 0.05 0.29 0.18 -0.04 1.64 2.11 2oqyB1 LEU 215 HG 0.08 0.06 -0.11 -0.04 1.64 1.63 2oqyB1 LEU 215 HD13 0.12 -0.05 -0.19 -0.04 0.93 0.77 2oqyB1 LEU 215 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 2oqyB1 GLY 216 H 0.04 0.29 -0.21 -0.55 8.43 8.01 2oqyB1 GLY 216 HA2 0.03 0.06 0.22 -0.51 4.01 3.82 2oqyB1 GLY 216 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 2oqyB1 LEU 217 H -0.02 -0.07 -0.29 -0.55 8.37 7.44 2oqyB1 LEU 217 HA -0.20 0.19 0.41 -0.75 4.35 4.00 2oqyB1 LEU 217 HB2 -0.31 -0.05 0.05 -0.04 1.64 1.28 2oqyB1 LEU 217 HB3 -0.24 -0.01 0.04 -0.04 1.64 1.39 2oqyB1 LEU 217 HG -0.49 0.00 -0.29 -0.04 1.64 0.83 2oqyB1 LEU 217 HD13 -0.89 -0.00 -0.17 -0.04 0.93 -0.17 2oqyB1 LEU 217 HD23 -0.96 0.01 -0.07 -0.04 0.89 -0.18 2oqyB1 GLU 218 H -0.11 0.48 0.39 -0.55 8.60 8.81 2oqyB1 GLU 218 HA 0.09 0.19 0.96 -0.75 4.29 4.77 2oqyB1 GLU 218 HB2 -0.00 0.09 0.19 -0.04 2.09 2.33 2oqyB1 GLU 218 HB3 0.14 -0.08 0.05 -0.04 1.99 2.05 2oqyB1 GLU 218 HG2 0.11 0.02 -0.00 -0.04 2.34 2.43 2oqyB1 GLU 218 HG3 0.03 0.23 -0.05 -0.04 2.34 2.51 2oqyB1 MET 219 H -0.14 0.36 0.34 -0.55 8.47 8.48 2oqyB1 MET 219 HA -0.03 0.30 0.56 -0.75 4.52 4.60 2oqyB1 MET 219 HB2 -0.11 -0.06 -0.16 -0.04 2.15 1.79 2oqyB1 MET 219 HB3 -0.16 0.13 -0.35 -0.04 2.03 1.62 2oqyB1 MET 219 HG2 -0.10 0.13 -0.10 -0.04 2.63 2.51 2oqyB1 MET 219 HG3 -0.10 -0.16 -0.39 -0.04 2.56 1.87 2oqyB1 MET 219 HE3 -0.10 0.04 -0.21 -0.04 2.10 1.79 2oqyB1 ILE 220 H -0.02 0.70 0.28 -0.55 8.25 8.66 2oqyB1 ILE 220 HA 0.02 0.09 0.93 -0.75 4.18 4.47 2oqyB1 ILE 220 HB 0.08 0.06 0.15 -0.04 1.89 2.14 2oqyB1 ILE 220 HG12 0.03 0.04 -0.22 -0.04 1.49 1.30 2oqyB1 ILE 220 HG13 0.14 0.01 -0.06 -0.04 1.21 1.26 2oqyB1 ILE 220 HG23 0.29 -0.02 -0.08 -0.04 0.93 1.09 2oqyB1 ILE 220 HD13 0.04 0.00 -0.01 -0.04 0.88 0.87 2oqyB1 GLU 221 H 0.03 0.48 0.18 -0.55 8.60 8.74 2oqyB1 GLU 221 HA -0.04 0.34 1.13 -0.75 4.29 4.97 2oqyB1 GLU 221 HB2 -0.08 0.05 -0.17 -0.04 2.09 1.85 2oqyB1 GLU 221 HB3 -0.04 -0.10 -0.02 -0.04 1.99 1.79 2oqyB1 GLU 221 HG2 -0.04 -0.10 -0.19 -0.04 2.34 1.97 2oqyB1 GLU 221 HG3 -0.16 0.07 -0.20 -0.04 2.34 2.01 2oqyB1 SER 222 H -0.04 0.64 0.37 -0.55 8.46 8.89 2oqyB1 SER 222 HA 0.02 0.10 0.43 -0.75 4.49 4.28 2oqyB1 SER 222 HB2 -0.13 -0.14 0.03 -0.04 3.95 3.67 2oqyB1 SER 222 HB3 -0.79 0.01 0.23 -0.04 3.93 3.34 2oqyB1 PRO 223 HA -0.09 0.05 0.45 -0.51 4.44 4.34 2oqyB1 PRO 223 HB2 -0.11 0.01 0.07 -0.04 2.28 2.21 2oqyB1 PRO 223 HB3 0.03 0.03 -0.07 -0.04 2.02 1.97 2oqyB1 PRO 223 HG2 0.02 0.03 -0.15 -0.04 2.03 1.90 2oqyB1 PRO 223 HG3 0.04 0.14 -0.07 -0.04 2.03 2.10 2oqyB1 PRO 223 HD2 0.02 0.09 0.06 -0.04 3.68 3.81 2oqyB1 PRO 223 HD3 0.07 0.10 -0.44 -0.04 3.65 3.34 2oqyB1 ALA 224 H 0.11 0.15 -0.69 -0.55 8.40 7.43 2oqyB1 ALA 224 HA 0.12 0.21 0.56 -0.75 4.34 4.48 2oqyB1 ALA 224 HB3 0.12 -0.00 -0.10 -0.04 1.41 1.39 2oqyB1 PRO 225 HA 0.15 0.24 0.48 -0.51 4.44 4.80 2oqyB1 PRO 225 HB2 0.05 -0.02 -0.01 -0.04 2.28 2.26 2oqyB1 PRO 225 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 2oqyB1 PRO 225 HG2 0.07 -0.02 0.06 -0.04 2.03 2.10 2oqyB1 PRO 225 HG3 0.08 0.14 -0.14 -0.04 2.03 2.06 2oqyB1 PRO 225 HD2 0.14 0.00 0.23 -0.04 3.68 4.01 2oqyB1 PRO 225 HD3 0.13 0.15 0.32 -0.04 3.65 4.20 2oqyB1 ARG 226 H -0.02 0.17 0.19 -0.55 8.46 8.25 2oqyB1 ARG 226 HA -0.00 0.00 0.43 -0.75 4.34 4.01 2oqyB1 ARG 226 HB2 -0.14 0.03 0.15 -0.04 1.90 1.90 2oqyB1 ARG 226 HB3 -0.28 0.02 0.04 -0.04 1.80 1.54 2oqyB1 ARG 226 HG2 -1.00 -0.02 0.08 -0.04 1.67 0.69 2oqyB1 ARG 226 HG3 -0.31 0.07 0.14 -0.04 1.67 1.53 2oqyB1 ARG 226 HD2 -0.13 0.05 0.06 -0.04 3.22 3.15 2oqyB1 ARG 226 HD3 -0.53 -0.07 0.08 -0.04 3.22 2.66 2oqyB1 ASN 227 H 0.30 0.11 0.16 -0.55 8.53 8.55 2oqyB1 ASN 227 HA -0.41 -0.01 0.31 -0.75 4.76 3.90 2oqyB1 ASN 227 HB2 -0.09 0.25 0.00 -0.04 2.88 3.01 2oqyB1 ASN 227 HB3 -0.33 -0.03 0.21 -0.04 2.79 2.59 2oqyB1 ASN 227 HD21 0.14 0.39 0.08 -0.04 7.03 7.60 2oqyB1 ASN 227 HD22 0.03 0.04 -0.14 -0.04 7.74 7.64 2oqyB1 ASP 228 H -0.10 0.53 -0.47 -0.55 8.40 7.82 2oqyB1 ASP 228 HA -0.17 0.12 0.61 -0.75 4.63 4.43 2oqyB1 ASP 228 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 2oqyB1 ASP 228 HB3 0.03 0.10 0.11 -0.04 2.70 2.91 2oqyB1 PHE 229 H -0.63 0.51 -0.10 -0.55 8.34 7.57 2oqyB1 PHE 229 HA -0.02 0.07 0.30 -0.75 4.62 4.21 2oqyB1 PHE 229 HB2 -0.02 0.01 0.04 -0.04 3.15 3.14 2oqyB1 PHE 229 HB3 -0.03 0.09 -0.07 -0.04 3.06 3.01 2oqyB1 PHE 229 HD2 -0.02 -0.00 -0.05 -0.04 7.28 7.17 2oqyB1 PHE 229 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.31 2oqyB1 PHE 229 HZ 0.07 -0.09 0.05 -0.04 7.32 7.31 2oqyB1 ASP 230 H 0.06 0.11 -0.09 -0.55 8.40 7.94 2oqyB1 ASP 230 HA 0.01 0.19 0.42 -0.75 4.63 4.50 2oqyB1 ASP 230 HB2 0.01 -0.05 0.05 -0.04 2.71 2.67 2oqyB1 ASP 230 HB3 -0.02 0.06 0.02 -0.04 2.70 2.72 2oqyB1 GLY 231 H -0.04 0.06 -0.35 -0.55 8.43 7.54 2oqyB1 GLY 231 HA2 -0.90 0.06 0.45 -0.51 4.01 3.11 2oqyB1 GLY 231 HA3 -0.10 -0.02 0.29 -0.51 4.01 3.67 2oqyB1 LEU 232 H -0.04 0.41 -0.17 -0.55 8.37 8.03 2oqyB1 LEU 232 HA -0.06 -0.01 0.37 -0.75 4.35 3.90 2oqyB1 LEU 232 HB2 0.04 0.07 0.11 -0.04 1.64 1.83 2oqyB1 LEU 232 HB3 -0.02 0.18 -0.07 -0.04 1.64 1.69 2oqyB1 LEU 232 HG 0.04 0.09 -0.05 -0.04 1.64 1.67 2oqyB1 LEU 232 HD13 0.07 -0.04 -0.17 -0.04 0.93 0.74 2oqyB1 LEU 232 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 2oqyB1 TYR 233 H 0.03 0.38 -0.14 -0.55 8.29 8.01 2oqyB1 TYR 233 HA -0.12 0.22 0.45 -0.75 4.56 4.37 2oqyB1 TYR 233 HB2 -0.08 0.00 0.08 -0.04 3.06 3.02 2oqyB1 TYR 233 HB3 -0.15 -0.01 0.17 -0.04 2.98 2.94 2oqyB1 TYR 233 HD2 -0.10 0.06 -0.16 -0.04 7.15 6.92 2oqyB1 TYR 233 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.73 2oqyB1 GLN 234 H -0.33 0.47 -0.08 -0.55 8.47 7.99 2oqyB1 GLN 234 HA -0.44 0.05 0.40 -0.75 4.36 3.62 2oqyB1 GLN 234 HB2 -1.61 0.01 0.14 -0.04 2.15 0.65 2oqyB1 GLN 234 HB3 -1.17 -0.05 0.01 -0.04 2.02 0.76 2oqyB1 GLN 234 HG2 -0.33 0.23 0.12 -0.04 2.40 2.38 2oqyB1 GLN 234 HG3 -0.47 -0.11 0.01 -0.04 2.39 1.79 2oqyB1 GLN 234 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 2oqyB1 GLN 234 HE22 0.06 -0.01 0.01 -0.04 7.69 7.72 2oqyB1 LEU 235 H -0.48 0.46 -0.29 -0.55 8.37 7.51 2oqyB1 LEU 235 HA -0.09 -0.02 0.43 -0.75 4.35 3.92 2oqyB1 LEU 235 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.68 2oqyB1 LEU 235 HB3 -0.06 0.13 0.09 -0.04 1.64 1.76 2oqyB1 LEU 235 HG 0.08 0.03 -0.09 -0.04 1.64 1.62 2oqyB1 LEU 235 HD13 0.30 -0.02 0.01 -0.04 0.93 1.18 2oqyB1 LEU 235 HD23 0.09 -0.06 -0.03 -0.04 0.89 0.85 2oqyB1 ARG 236 H -0.22 0.56 -0.12 -0.55 8.46 8.13 2oqyB1 ARG 236 HA -0.08 -0.02 0.44 -0.75 4.34 3.93 2oqyB1 ARG 236 HB2 -0.12 0.09 0.15 -0.04 1.90 1.98 2oqyB1 ARG 236 HB3 -0.27 0.17 0.20 -0.04 1.80 1.86 2oqyB1 ARG 236 HG2 -0.13 0.02 -0.16 -0.04 1.67 1.37 2oqyB1 ARG 236 HG3 -0.08 -0.17 0.02 -0.04 1.67 1.41 2oqyB1 ARG 236 HD2 -0.05 -0.14 -0.53 -0.04 3.22 2.47 2oqyB1 ARG 236 HD3 -0.08 0.16 -0.06 -0.04 3.22 3.21 2oqyB1 LEU 237 H -0.34 0.34 -0.32 -0.55 8.37 7.51 2oqyB1 LEU 237 HA -0.19 0.10 0.49 -0.75 4.35 4.00 2oqyB1 LEU 237 HB2 -0.41 0.10 0.17 -0.04 1.64 1.46 2oqyB1 LEU 237 HB3 -0.20 -0.07 -0.04 -0.04 1.64 1.29 2oqyB1 LEU 237 HG -0.19 -0.05 0.04 -0.04 1.64 1.41 2oqyB1 LEU 237 HD13 -0.49 0.04 -0.04 -0.04 0.93 0.40 2oqyB1 LEU 237 HD23 -0.33 -0.03 -0.02 -0.04 0.89 0.47 2oqyB1 LYS 238 H -0.13 0.26 -0.26 -0.55 8.42 7.73 2oqyB1 LYS 238 HA -0.04 0.12 0.74 -0.75 4.32 4.39 2oqyB1 LYS 238 HB2 -0.14 0.02 0.09 -0.04 1.87 1.80 2oqyB1 LYS 238 HB3 -0.18 -0.09 0.12 -0.04 1.79 1.60 2oqyB1 LYS 238 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.29 2oqyB1 LYS 238 HG3 -0.12 0.07 -0.08 -0.04 1.46 1.29 2oqyB1 LYS 238 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 2oqyB1 LYS 238 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 2oqyB1 LYS 238 HE2 -0.11 -0.09 -0.03 -0.04 2.99 2.72 2oqyB1 LYS 238 HE3 -1.00 0.02 -0.00 -0.04 2.99 1.96 2oqyB1 THR 239 H -0.02 0.37 -0.36 -0.55 8.28 7.72 2oqyB1 THR 239 HA 0.12 0.06 0.98 -0.75 4.39 4.80 2oqyB1 THR 239 HB 0.06 0.16 0.05 -0.04 4.32 4.54 2oqyB1 THR 239 HG23 0.20 -0.10 -0.06 -0.04 1.22 1.22 2oqyB1 ASP 240 H 0.04 0.07 0.11 -0.55 8.40 8.07 2oqyB1 ASP 240 HA -0.08 0.12 0.42 -0.75 4.63 4.33 2oqyB1 ASP 240 HB2 -0.33 -0.07 0.09 -0.04 2.71 2.36 2oqyB1 ASP 240 HB3 -0.30 0.01 -0.01 -0.04 2.70 2.36 2oqyB1 TYR 241 H 0.09 -0.08 -0.13 -0.55 8.29 7.62 2oqyB1 TYR 241 HA -0.01 0.15 0.41 -0.75 4.56 4.36 2oqyB1 TYR 241 HB2 0.01 -0.09 -0.08 -0.04 3.06 2.86 2oqyB1 TYR 241 HB3 -0.03 0.06 -0.15 -0.04 2.98 2.82 2oqyB1 TYR 241 HD2 0.00 0.03 -0.10 -0.04 7.15 7.05 2oqyB1 TYR 241 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 2oqyB1 PRO 242 HA -0.02 0.10 0.49 -0.51 4.44 4.50 2oqyB1 PRO 242 HB2 -0.10 -0.03 0.09 -0.04 2.28 2.20 2oqyB1 PRO 242 HB3 -0.08 -0.03 0.06 -0.04 2.02 1.93 2oqyB1 PRO 242 HG2 0.03 0.09 0.13 -0.04 2.03 2.23 2oqyB1 PRO 242 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2oqyB1 PRO 242 HD2 0.12 0.23 0.12 -0.04 3.68 4.11 2oqyB1 PRO 242 HD3 0.06 0.13 0.20 -0.04 3.65 3.99 2oqyB1 ILE 243 H -0.05 0.15 0.27 -0.55 8.25 8.07 2oqyB1 ILE 243 HA -0.02 0.24 1.03 -0.75 4.18 4.68 2oqyB1 ILE 243 HB -0.07 -0.06 0.24 -0.04 1.89 1.95 2oqyB1 ILE 243 HG12 -0.02 0.16 0.01 -0.04 1.49 1.60 2oqyB1 ILE 243 HG13 -0.04 0.03 -0.04 -0.04 1.21 1.12 2oqyB1 ILE 243 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2oqyB1 ILE 243 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.77 2oqyB1 SER 244 H -0.08 0.65 0.35 -0.55 8.46 8.84 2oqyB1 SER 244 HA -0.20 0.37 1.10 -0.75 4.49 5.00 2oqyB1 SER 244 HB2 -0.17 -0.02 -0.10 -0.04 3.95 3.62 2oqyB1 SER 244 HB3 -0.15 0.06 -0.20 -0.04 3.93 3.60 2oqyB1 GLU 245 H -0.27 0.55 0.31 -0.55 8.60 8.65 2oqyB1 GLU 245 HA -0.15 -0.06 0.72 -0.75 4.29 4.05 2oqyB1 GLU 245 HB2 -0.14 0.07 -0.18 -0.04 2.09 1.80 2oqyB1 GLU 245 HB3 -0.29 0.06 -0.05 -0.04 1.99 1.66 2oqyB1 GLU 245 HG2 -0.13 -0.02 -0.04 -0.04 2.34 2.10 2oqyB1 GLU 245 HG3 -0.36 0.27 -0.06 -0.04 2.34 2.15 2oqyB1 HIS 246 H -0.04 0.06 0.14 -0.55 8.41 8.02 2oqyB1 HIS 246 HA -0.05 0.26 0.60 -0.75 4.63 4.69 2oqyB1 HIS 246 HB2 -0.22 -0.06 0.04 -0.04 3.26 2.99 2oqyB1 HIS 246 HB3 -0.13 0.06 -0.05 -0.04 3.20 3.04 2oqyB1 HIS 246 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.88 2oqyB1 HIS 246 HE1 0.22 -0.04 -0.06 -0.04 7.75 7.83 2oqyB1 VAL 247 H 0.09 0.50 0.27 -0.55 8.24 8.54 2oqyB1 VAL 247 HA -0.32 0.09 0.80 -0.75 4.13 3.95 2oqyB1 VAL 247 HB 0.11 -0.02 0.10 -0.04 2.12 2.27 2oqyB1 VAL 247 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 2oqyB1 VAL 247 HG23 0.16 0.04 -0.16 -0.04 0.95 0.94 2oqyB1 TRP 248 H -0.67 0.09 0.07 -0.55 7.97 6.91 2oqyB1 TRP 248 HA 0.10 0.40 0.93 -0.75 4.62 5.30 2oqyB1 TRP 248 HB2 -0.01 0.11 -0.01 -0.04 3.23 3.28 2oqyB1 TRP 248 HB3 -0.09 0.02 -0.10 -0.04 3.23 3.01 2oqyB1 TRP 248 HD1 0.02 -0.13 -0.39 -0.04 7.22 6.68 2oqyB1 TRP 248 HE1 0.03 0.08 -0.05 -0.04 10.20 10.21 2oqyB1 TRP 248 HE3 -0.76 0.00 -0.19 -0.04 7.59 6.60 2oqyB1 TRP 248 HZ2 -0.14 -0.09 0.05 -0.04 7.44 7.22 2oqyB1 TRP 248 HZ3 -0.57 -0.04 -0.01 -0.04 7.13 6.48 2oqyB1 TRP 248 HH2 -0.42 -0.03 0.06 -0.04 7.19 6.76 2oqyB1 SER 249 H -0.01 0.18 0.11 -0.55 8.46 8.20 2oqyB1 SER 249 HA 0.02 0.23 0.45 -0.75 4.49 4.44 2oqyB1 SER 249 HB2 0.12 0.05 0.18 -0.04 3.95 4.26 2oqyB1 SER 249 HB3 0.31 0.08 -0.12 -0.04 3.93 4.15 2oqyB1 PHE 250 H -0.04 0.27 0.15 -0.55 8.34 8.17 2oqyB1 PHE 250 HA -0.01 0.13 0.47 -0.75 4.62 4.45 2oqyB1 PHE 250 HB2 0.03 0.00 0.12 -0.04 3.15 3.26 2oqyB1 PHE 250 HB3 0.00 0.09 0.01 -0.04 3.06 3.12 2oqyB1 PHE 250 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.17 2oqyB1 PHE 250 HE2 0.01 0.06 -0.03 -0.04 7.38 7.38 2oqyB1 PHE 250 HZ 0.01 -0.01 0.04 -0.04 7.32 7.32 2oqyB1 LYS 251 H 0.16 0.08 -0.12 -0.55 8.42 7.99 2oqyB1 LYS 251 HA 0.07 0.15 0.37 -0.75 4.32 4.16 2oqyB1 LYS 251 HB2 0.12 -0.01 0.08 -0.04 1.87 2.01 2oqyB1 LYS 251 HB3 0.13 0.00 -0.05 -0.04 1.79 1.84 2oqyB1 LYS 251 HG2 0.07 0.04 0.01 -0.04 1.46 1.55 2oqyB1 LYS 251 HG3 0.09 0.06 -0.03 -0.04 1.46 1.54 2oqyB1 LYS 251 HD2 0.08 -0.01 -0.12 -0.04 1.69 1.61 2oqyB1 LYS 251 HD3 0.03 -0.04 0.07 -0.04 1.68 1.71 2oqyB1 LYS 251 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 2oqyB1 LYS 251 HE3 0.06 0.03 -0.02 -0.04 2.99 3.02 2oqyB1 GLN 252 H 0.11 0.00 -0.27 -0.55 8.47 7.77 2oqyB1 GLN 252 HA 0.08 0.10 0.39 -0.75 4.36 4.18 2oqyB1 GLN 252 HB2 0.23 0.02 0.07 -0.04 2.15 2.42 2oqyB1 GLN 252 HB3 -0.16 -0.04 0.12 -0.04 2.02 1.91 2oqyB1 GLN 252 HG2 -0.08 0.03 -0.17 -0.04 2.40 2.14 2oqyB1 GLN 252 HG3 0.11 -0.00 0.02 -0.04 2.39 2.48 2oqyB1 GLN 252 HE21 -2.14 0.43 0.09 -0.04 6.97 5.30 2oqyB1 GLN 252 HE22 -1.06 -0.09 -0.01 -0.04 7.69 6.50 2oqyB1 GLN 253 H 0.00 0.44 -0.13 -0.55 8.47 8.24 2oqyB1 GLN 253 HA 0.03 0.04 0.39 -0.75 4.36 4.07 2oqyB1 GLN 253 HB2 0.06 -0.08 0.07 -0.04 2.15 2.16 2oqyB1 GLN 253 HB3 0.06 0.04 0.14 -0.04 2.02 2.22 2oqyB1 GLN 253 HG2 -0.10 0.05 -0.29 -0.04 2.40 2.02 2oqyB1 GLN 253 HG3 0.07 0.00 -0.04 -0.04 2.39 2.38 2oqyB1 GLN 253 HE21 -0.23 0.36 0.05 -0.04 6.97 7.11 2oqyB1 GLN 253 HE22 -0.68 0.01 -0.09 -0.04 7.69 6.89 2oqyB1 GLN 254 H -0.02 0.67 -0.13 -0.55 8.47 8.44 2oqyB1 GLN 254 HA -0.08 0.05 0.37 -0.75 4.36 3.94 2oqyB1 GLN 254 HB2 -0.03 0.02 0.12 -0.04 2.15 2.22 2oqyB1 GLN 254 HB3 -0.05 0.09 0.17 -0.04 2.02 2.19 2oqyB1 GLN 254 HG2 -0.07 -0.03 -0.12 -0.04 2.40 2.14 2oqyB1 GLN 254 HG3 -0.06 0.01 0.03 -0.04 2.39 2.33 2oqyB1 GLN 254 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2oqyB1 GLN 254 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.62 2oqyB1 GLU 255 H -0.24 0.43 -0.22 -0.55 8.60 8.03 2oqyB1 GLU 255 HA -0.24 0.06 0.48 -0.75 4.29 3.83 2oqyB1 GLU 255 HB2 -1.22 0.07 0.15 -0.04 2.09 1.06 2oqyB1 GLU 255 HB3 -0.92 -0.06 0.02 -0.04 1.99 0.99 2oqyB1 GLU 255 HG2 -0.17 0.21 0.08 -0.04 2.34 2.42 2oqyB1 GLU 255 HG3 -0.11 -0.06 0.01 -0.04 2.34 2.14 2oqyB1 MET 256 H -0.35 0.48 -0.11 -0.55 8.47 7.95 2oqyB1 MET 256 HA -0.17 -0.01 0.43 -0.75 4.52 4.01 2oqyB1 MET 256 HB2 -0.01 0.12 0.07 -0.04 2.15 2.29 2oqyB1 MET 256 HB3 -0.14 -0.04 -0.03 -0.04 2.03 1.79 2oqyB1 MET 256 HG2 0.06 -0.07 -0.05 -0.04 2.63 2.53 2oqyB1 MET 256 HG3 -0.23 0.14 0.01 -0.04 2.56 2.44 2oqyB1 MET 256 HE3 -0.24 0.03 -0.18 -0.04 2.10 1.67 2oqyB1 ILE 257 H -0.03 0.38 -0.35 -0.55 8.25 7.71 2oqyB1 ILE 257 HA 0.14 0.12 0.51 -0.75 4.18 4.19 2oqyB1 ILE 257 HB -0.06 0.05 0.18 -0.04 1.89 2.02 2oqyB1 ILE 257 HG12 -0.11 0.03 -0.06 -0.04 1.49 1.31 2oqyB1 ILE 257 HG13 0.03 0.12 -0.02 -0.04 1.21 1.29 2oqyB1 ILE 257 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.72 2oqyB1 ILE 257 HD13 -0.24 -0.02 -0.17 -0.04 0.88 0.41 2oqyB1 LYS 258 H -0.08 0.56 0.10 -0.55 8.42 8.45 2oqyB1 LYS 258 HA -0.06 0.04 0.36 -0.75 4.32 3.91 2oqyB1 LYS 258 HB2 -0.11 0.01 0.18 -0.04 1.87 1.91 2oqyB1 LYS 258 HB3 -0.08 -0.04 -0.00 -0.04 1.79 1.63 2oqyB1 LYS 258 HG2 -0.06 -0.03 0.05 -0.04 1.46 1.39 2oqyB1 LYS 258 HG3 -0.07 0.09 0.13 -0.04 1.46 1.56 2oqyB1 LYS 258 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.51 2oqyB1 LYS 258 HD3 -0.09 -0.03 -0.14 -0.04 1.68 1.38 2oqyB1 LYS 258 HE2 -0.07 0.04 -0.02 -0.04 2.99 2.90 2oqyB1 LYS 258 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2oqyB1 LYS 259 H -0.11 0.37 -0.35 -0.55 8.42 7.78 2oqyB1 LYS 259 HA -0.18 0.13 0.60 -0.75 4.32 4.12 2oqyB1 LYS 259 HB2 -0.10 -0.01 0.01 -0.04 1.87 1.73 2oqyB1 LYS 259 HB3 -0.21 -0.04 0.02 -0.04 1.79 1.52 2oqyB1 LYS 259 HG2 -0.13 -0.00 -0.05 -0.04 1.46 1.24 2oqyB1 LYS 259 HG3 -0.13 0.07 0.01 -0.04 1.46 1.37 2oqyB1 LYS 259 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.49 2oqyB1 LYS 259 HD3 -0.02 -0.05 -0.13 -0.04 1.68 1.44 2oqyB1 LYS 259 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 2oqyB1 LYS 259 HE3 0.15 -0.12 -0.03 -0.04 2.99 2.95 2oqyB1 ASP 260 H -0.02 0.40 -0.43 -0.55 8.40 7.81 2oqyB1 ASP 260 HA 0.06 0.07 0.37 -0.75 4.63 4.38 2oqyB1 ASP 260 HB2 0.04 0.03 -0.41 -0.04 2.71 2.32 2oqyB1 ASP 260 HB3 0.17 -0.04 0.27 -0.04 2.70 3.05 2oqyB1 ALA 261 H 0.02 0.35 -0.07 -0.55 8.40 8.15 2oqyB1 ALA 261 HA 0.21 0.11 0.39 -0.75 4.34 4.30 2oqyB1 ALA 261 HB3 0.04 -0.07 0.03 -0.04 1.41 1.37 2oqyB1 ILE 262 H -0.08 0.21 -0.13 -0.55 8.25 7.71 2oqyB1 ILE 262 HA -0.11 0.22 0.84 -0.75 4.18 4.38 2oqyB1 ILE 262 HB -0.29 0.08 -0.02 -0.04 1.89 1.63 2oqyB1 ILE 262 HG12 -0.53 -0.06 -0.16 -0.04 1.49 0.71 2oqyB1 ILE 262 HG13 -0.78 0.10 -0.50 -0.04 1.21 -0.01 2oqyB1 ILE 262 HG23 -0.17 -0.05 -0.37 -0.04 0.93 0.30 2oqyB1 ILE 262 HD13 -1.23 0.01 -0.18 -0.04 0.88 -0.57 2oqyB1 ASP 263 H -0.13 0.54 0.36 -0.55 8.40 8.62 2oqyB1 ASP 263 HA -0.01 0.26 0.95 -0.75 4.63 5.08 2oqyB1 ASP 263 HB2 -0.07 -0.09 0.17 -0.04 2.71 2.67 2oqyB1 ASP 263 HB3 -0.02 0.04 0.11 -0.04 2.70 2.79 2oqyB1 ILE 264 H -0.18 0.40 0.26 -0.55 8.25 8.18 2oqyB1 ILE 264 HA 0.03 0.37 0.90 -0.75 4.18 4.72 2oqyB1 ILE 264 HB -0.16 -0.13 -0.12 -0.04 1.89 1.43 2oqyB1 ILE 264 HG12 -0.17 0.09 -0.26 -0.04 1.49 1.11 2oqyB1 ILE 264 HG13 -0.16 -0.11 -0.49 -0.04 1.21 0.42 2oqyB1 ILE 264 HG23 -0.07 -0.02 -0.49 -0.04 0.93 0.31 2oqyB1 ILE 264 HD13 -0.60 0.01 -0.21 -0.04 0.88 0.04 2oqyB1 PHE 265 H 0.28 0.80 0.22 -0.55 8.34 9.09 2oqyB1 PHE 265 HA -0.08 0.10 0.76 -0.75 4.62 4.65 2oqyB1 PHE 265 HB2 -0.03 0.12 0.12 -0.04 3.15 3.32 2oqyB1 PHE 265 HB3 -0.04 -0.09 -0.10 -0.04 3.06 2.78 2oqyB1 PHE 265 HD2 -0.06 0.05 -0.13 -0.04 7.28 7.09 2oqyB1 PHE 265 HE2 -0.07 0.06 -0.14 -0.04 7.38 7.18 2oqyB1 PHE 265 HZ -0.07 0.03 -0.27 -0.04 7.32 6.97 2oqyB1 ASN 266 H -0.11 0.66 0.20 -0.55 8.53 8.74 2oqyB1 ASN 266 HA 0.02 0.25 0.65 -0.75 4.76 4.92 2oqyB1 ASN 266 HB2 -0.22 0.02 -0.20 -0.04 2.88 2.44 2oqyB1 ASN 266 HB3 -0.33 -0.12 -0.19 -0.04 2.79 2.11 2oqyB1 ASN 266 HD21 0.04 -0.05 -0.19 -0.04 7.03 6.79 2oqyB1 ASN 266 HD22 -0.22 0.03 -0.23 -0.04 7.74 7.27 2oqyB1 ILE 267 H 0.10 0.77 0.35 -0.55 8.25 8.91 2oqyB1 ILE 267 HA 0.17 0.09 0.95 -0.75 4.18 4.64 2oqyB1 ILE 267 HB 0.08 0.08 0.04 -0.04 1.89 2.06 2oqyB1 ILE 267 HG12 0.12 -0.05 -0.22 -0.04 1.49 1.30 2oqyB1 ILE 267 HG13 0.13 0.05 -0.46 -0.04 1.21 0.89 2oqyB1 ILE 267 HG23 0.08 0.00 -0.19 -0.04 0.93 0.78 2oqyB1 ILE 267 HD13 0.02 0.03 -0.25 -0.04 0.88 0.64 2oqyB1 SER 268 H 0.24 0.33 0.11 -0.55 8.46 8.60 2oqyB1 SER 268 HA 0.12 0.26 0.73 -0.75 4.49 4.85 2oqyB1 SER 268 HB2 0.35 -0.05 -0.39 -0.04 3.95 3.81 2oqyB1 SER 268 HB3 0.42 -0.04 -0.07 -0.04 3.93 4.19 2oqyB1 PRO 269 HA 0.04 0.13 0.33 -0.51 4.44 4.43 2oqyB1 PRO 269 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 2oqyB1 PRO 269 HB3 -0.01 -0.10 -0.15 -0.04 2.02 1.71 2oqyB1 PRO 269 HG2 -0.00 0.09 -0.05 -0.04 2.03 2.03 2oqyB1 PRO 269 HG3 0.00 0.11 -0.08 -0.04 2.03 2.01 2oqyB1 PRO 269 HD2 0.02 0.11 0.16 -0.04 3.68 3.92 2oqyB1 PRO 269 HD3 0.05 0.26 0.10 -0.04 3.65 4.02 2oqyB1 VAL 270 H -0.11 0.12 -0.21 -0.55 8.24 7.49 2oqyB1 VAL 270 HA -0.06 0.07 0.31 -0.75 4.13 3.70 2oqyB1 VAL 270 HB -0.26 -0.08 0.06 -0.04 2.12 1.80 2oqyB1 VAL 270 HG13 -0.94 0.00 -0.16 -0.04 0.97 -0.16 2oqyB1 VAL 270 HG23 -0.44 0.05 -0.07 -0.04 0.95 0.45 2oqyB1 PHE 271 H -0.07 0.11 -0.29 -0.55 8.34 7.54 2oqyB1 PHE 271 HA 0.25 0.19 0.58 -0.75 4.62 4.89 2oqyB1 PHE 271 HB2 0.22 0.03 0.07 -0.04 3.15 3.43 2oqyB1 PHE 271 HB3 0.31 0.04 0.11 -0.04 3.06 3.48 2oqyB1 PHE 271 HD2 0.24 0.09 -0.06 -0.04 7.28 7.51 2oqyB1 PHE 271 HE2 0.06 0.04 -0.21 -0.04 7.38 7.23 2oqyB1 PHE 271 HZ -0.03 0.06 -0.10 -0.04 7.32 7.20 2oqyB1 ILE 272 H 0.16 0.21 -0.20 -0.55 8.25 7.86 2oqyB1 ILE 272 HA 0.10 0.22 0.81 -0.75 4.18 4.56 2oqyB1 ILE 272 HB 0.16 0.07 -0.16 -0.04 1.89 1.93 2oqyB1 ILE 272 HG12 0.19 0.04 -0.23 -0.04 1.49 1.45 2oqyB1 ILE 272 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.00 2oqyB1 ILE 272 HG23 0.09 0.00 -0.26 -0.04 0.93 0.72 2oqyB1 ILE 272 HD13 -0.05 -0.00 -0.27 -0.04 0.88 0.51 2oqyB1 GLY 273 H 0.07 0.32 -0.05 -0.55 8.43 8.23 2oqyB1 GLY 273 HA2 0.02 0.21 0.37 -0.51 4.01 4.10 2oqyB1 GLY 273 HA3 -0.00 0.18 0.81 -0.51 4.01 4.49 2oqyB1 GLY 274 H 0.02 0.45 0.14 -0.55 8.43 8.49 2oqyB1 GLY 274 HA2 -0.00 0.01 0.31 -0.51 4.01 3.83 2oqyB1 GLY 274 HA3 0.02 0.28 0.93 -0.51 4.01 4.73 2oqyB1 LEU 275 H -0.07 0.21 0.09 -0.55 8.37 8.05 2oqyB1 LEU 275 HA -0.09 0.07 0.38 -0.75 4.35 3.96 2oqyB1 LEU 275 HB2 -0.66 0.00 0.08 -0.04 1.64 1.02 2oqyB1 LEU 275 HB3 -0.50 0.14 -0.04 -0.04 1.64 1.20 2oqyB1 LEU 275 HG -0.15 -0.12 0.06 -0.04 1.64 1.39 2oqyB1 LEU 275 HD13 -0.32 0.03 0.05 -0.04 0.93 0.65 2oqyB1 LEU 275 HD23 -0.09 0.04 -0.02 -0.04 0.89 0.78 2oqyB1 THR 276 H 0.10 0.10 -0.14 -0.55 8.28 7.80 2oqyB1 THR 276 HA 0.10 0.15 0.36 -0.75 4.39 4.25 2oqyB1 THR 276 HB 0.12 -0.02 0.02 -0.04 4.32 4.40 2oqyB1 THR 276 HG23 0.09 0.03 -0.18 -0.04 1.22 1.12 2oqyB1 SER 277 H 0.07 0.10 -0.45 -0.55 8.46 7.63 2oqyB1 SER 277 HA 0.27 0.09 0.38 -0.75 4.49 4.47 2oqyB1 SER 277 HB2 0.04 -0.02 -0.35 -0.04 3.95 3.58 2oqyB1 SER 277 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.82 2oqyB1 ALA 278 H 0.03 0.50 -0.25 -0.55 8.40 8.14 2oqyB1 ALA 278 HA 0.07 0.01 0.32 -0.75 4.34 3.98 2oqyB1 ALA 278 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.30 2oqyB1 LYS 279 H -0.08 0.59 -0.21 -0.55 8.42 8.16 2oqyB1 LYS 279 HA -0.39 0.06 0.39 -0.75 4.32 3.63 2oqyB1 LYS 279 HB2 -0.17 0.09 0.11 -0.04 1.87 1.86 2oqyB1 LYS 279 HB3 -0.65 0.02 -0.04 -0.04 1.79 1.08 2oqyB1 LYS 279 HG2 -0.16 -0.02 0.01 -0.04 1.46 1.25 2oqyB1 LYS 279 HG3 -0.09 0.12 0.01 -0.04 1.46 1.46 2oqyB1 LYS 279 HD2 0.03 0.11 0.00 -0.04 1.69 1.79 2oqyB1 LYS 279 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2oqyB1 LYS 279 HE2 0.06 -0.11 -0.05 -0.04 2.99 2.85 2oqyB1 LYS 279 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2oqyB1 LYS 280 H -0.08 0.37 -0.26 -0.55 8.42 7.90 2oqyB1 LYS 280 HA -0.12 0.07 0.41 -0.75 4.32 3.93 2oqyB1 LYS 280 HB2 0.08 0.09 0.13 -0.04 1.87 2.13 2oqyB1 LYS 280 HB3 -0.24 -0.04 -0.01 -0.04 1.79 1.46 2oqyB1 LYS 280 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 2oqyB1 LYS 280 HG3 0.02 0.20 0.08 -0.04 1.46 1.72 2oqyB1 LYS 280 HD2 0.23 -0.04 -0.07 -0.04 1.69 1.78 2oqyB1 LYS 280 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2oqyB1 LYS 280 HE2 0.05 0.01 -0.04 -0.04 2.99 2.98 2oqyB1 LYS 280 HE3 0.08 0.00 -0.07 -0.04 2.99 2.96 2oqyB1 ALA 281 H 0.01 0.47 -0.26 -0.55 8.40 8.07 2oqyB1 ALA 281 HA -0.12 0.01 0.35 -0.75 4.34 3.82 2oqyB1 ALA 281 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 2oqyB1 ALA 282 H -0.14 0.51 -0.26 -0.55 8.40 7.97 2oqyB1 ALA 282 HA -0.05 0.03 0.38 -0.75 4.34 3.95 2oqyB1 ALA 282 HB3 -0.10 0.02 0.06 -0.04 1.41 1.34 2oqyB1 TYR 283 H -0.18 0.61 -0.17 -0.55 8.29 7.99 2oqyB1 TYR 283 HA -0.06 0.05 0.50 -0.75 4.56 4.30 2oqyB1 TYR 283 HB2 -0.07 0.06 0.13 -0.04 3.06 3.13 2oqyB1 TYR 283 HB3 -0.06 -0.04 0.03 -0.04 2.98 2.87 2oqyB1 TYR 283 HD2 -0.03 -0.07 -0.11 -0.04 7.15 6.89 2oqyB1 TYR 283 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2oqyB1 ALA 284 H -0.07 0.56 -0.15 -0.55 8.40 8.19 2oqyB1 ALA 284 HA -0.09 0.02 0.41 -0.75 4.34 3.92 2oqyB1 ALA 284 HB3 -0.20 0.01 0.06 -0.04 1.41 1.24 2oqyB1 ALA 285 H -0.18 0.40 -0.36 -0.55 8.40 7.71 2oqyB1 ALA 285 HA -0.45 0.01 0.34 -0.75 4.34 3.49 2oqyB1 ALA 285 HB3 -0.27 0.06 0.01 -0.04 1.41 1.16 2oqyB1 GLU 286 H -0.03 0.41 -0.16 -0.55 8.60 8.27 2oqyB1 GLU 286 HA -0.01 0.09 0.43 -0.75 4.29 4.05 2oqyB1 GLU 286 HB2 0.05 0.01 0.15 -0.04 2.09 2.26 2oqyB1 GLU 286 HB3 0.02 0.08 0.19 -0.04 1.99 2.24 2oqyB1 GLU 286 HG2 -0.03 0.01 -0.17 -0.04 2.34 2.11 2oqyB1 GLU 286 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2oqyB1 VAL 287 H -0.04 0.64 -0.11 -0.55 8.24 8.18 2oqyB1 VAL 287 HA -0.04 0.00 0.41 -0.75 4.13 3.75 2oqyB1 VAL 287 HB -0.06 0.09 0.13 -0.04 2.12 2.24 2oqyB1 VAL 287 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.79 2oqyB1 VAL 287 HG23 -0.04 0.01 0.04 -0.04 0.95 0.91 2oqyB1 ALA 288 H -0.09 0.34 -0.49 -0.55 8.40 7.62 2oqyB1 ALA 288 HA -0.04 0.07 0.62 -0.75 4.34 4.24 2oqyB1 ALA 288 HB3 -0.09 -0.02 0.10 -0.04 1.41 1.35 2oqyB1 SER 289 H -0.03 0.46 -0.53 -0.55 8.46 7.81 2oqyB1 SER 289 HA -0.00 0.03 0.33 -0.75 4.49 4.09 2oqyB1 SER 289 HB2 0.00 0.15 -0.01 -0.04 3.95 4.06 2oqyB1 SER 289 HB3 0.01 -0.08 0.22 -0.04 3.93 4.03 2oqyB1 LYS 290 H -0.02 0.60 -0.07 -0.55 8.42 8.37 2oqyB1 LYS 290 HA 0.08 0.19 0.95 -0.75 4.32 4.78 2oqyB1 LYS 290 HB2 -0.08 -0.08 0.02 -0.04 1.87 1.69 2oqyB1 LYS 290 HB3 0.33 -0.00 -0.03 -0.04 1.79 2.04 2oqyB1 LYS 290 HG2 0.06 0.22 -0.29 -0.04 1.46 1.41 2oqyB1 LYS 290 HG3 0.25 -0.14 -0.07 -0.04 1.46 1.46 2oqyB1 LYS 290 HD2 0.22 -0.01 0.03 -0.04 1.69 1.90 2oqyB1 LYS 290 HD3 0.10 0.08 0.07 -0.04 1.68 1.90 2oqyB1 LYS 290 HE2 0.07 0.05 0.03 -0.04 2.99 3.09 2oqyB1 LYS 290 HE3 0.15 -0.11 0.04 -0.04 2.99 3.04 2oqyB1 ASP 291 H 0.12 0.30 0.25 -0.55 8.40 8.52 2oqyB1 ASP 291 HA 0.10 0.19 0.65 -0.75 4.63 4.81 2oqyB1 ASP 291 HB2 0.10 0.07 0.13 -0.04 2.71 2.97 2oqyB1 ASP 291 HB3 0.20 -0.07 0.04 -0.04 2.70 2.82 2oqyB1 VAL 292 H 0.11 0.63 0.42 -0.55 8.24 8.86 2oqyB1 VAL 292 HA 0.12 0.17 0.99 -0.75 4.13 4.66 2oqyB1 VAL 292 HB 0.07 0.02 -0.05 -0.04 2.12 2.12 2oqyB1 VAL 292 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.82 2oqyB1 VAL 292 HG23 0.05 0.01 -0.16 -0.04 0.95 0.82 2oqyB1 VAL 293 H 0.07 0.57 0.30 -0.55 8.24 8.63 2oqyB1 VAL 293 HA 0.07 0.19 0.59 -0.75 4.13 4.23 2oqyB1 VAL 293 HB 0.04 0.05 -0.08 -0.04 2.12 2.09 2oqyB1 VAL 293 HG13 0.06 0.03 -0.34 -0.04 0.97 0.68 2oqyB1 VAL 293 HG23 -0.02 -0.04 -0.31 -0.04 0.95 0.54 2oqyB1 LEU 294 H 0.07 0.20 0.14 -0.55 8.37 8.23 2oqyB1 LEU 294 HA 0.09 0.35 0.92 -0.75 4.35 4.97 2oqyB1 LEU 294 HB2 0.07 0.02 0.20 -0.04 1.64 1.89 2oqyB1 LEU 294 HB3 0.09 0.00 0.09 -0.04 1.64 1.77 2oqyB1 LEU 294 HG 0.07 -0.06 0.10 -0.04 1.64 1.72 2oqyB1 LEU 294 HD13 0.06 0.03 -0.14 -0.04 0.93 0.84 2oqyB1 LEU 294 HD23 0.06 -0.01 0.06 -0.04 0.89 0.95 2oqyB1 GLY 295 H 0.17 0.49 0.01 -0.55 8.43 8.55 2oqyB1 GLY 295 HA2 0.19 0.16 0.65 -0.51 4.01 4.50 2oqyB1 GLY 295 HA3 0.33 -0.01 0.12 -0.51 4.01 3.94 2oqyB1 THR 296 H 0.39 0.32 0.08 -0.55 8.28 8.52 2oqyB1 THR 296 HA 0.12 0.07 0.59 -0.75 4.39 4.42 2oqyB1 THR 296 HB 0.12 0.15 -0.45 -0.04 4.32 4.10 2oqyB1 THR 296 HG23 0.15 0.07 -0.25 -0.04 1.22 1.15 2oqyB1 THR 297 H 0.01 0.04 0.07 -0.55 8.28 7.85 2oqyB1 THR 297 HA 0.26 0.26 0.72 -0.75 4.39 4.88 2oqyB1 THR 297 HB -0.55 -0.04 -0.15 -0.04 4.32 3.53 2oqyB1 THR 297 HG23 -0.25 0.01 -0.33 -0.04 1.22 0.60 2oqyB1 GLN 298 H 0.09 -0.09 -0.02 -0.55 8.47 7.90 2oqyB1 GLN 298 HA 0.10 -0.03 0.34 -0.75 4.36 4.02 2oqyB1 GLN 298 HB2 0.12 0.22 0.44 -0.04 2.15 2.89 2oqyB1 GLN 298 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 2oqyB1 GLN 298 HG2 0.07 0.01 -0.55 -0.04 2.40 1.88 2oqyB1 GLN 298 HG3 -0.01 0.05 -0.09 -0.04 2.39 2.29 2oqyB1 GLN 298 HE21 0.09 0.05 -0.12 -0.04 6.97 6.94 2oqyB1 GLN 298 HE22 0.14 0.02 -0.17 -0.04 7.69 7.64 2oqyB1 GLU 299 H 0.08 -0.05 0.06 -0.55 8.60 8.15 2oqyB1 GLU 299 HA 0.09 0.19 0.61 -0.75 4.29 4.43 2oqyB1 GLU 299 HB2 -0.02 -0.14 0.08 -0.04 2.09 1.97 2oqyB1 GLU 299 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.93 2oqyB1 GLU 299 HG2 0.04 0.09 -0.12 -0.04 2.34 2.31 2oqyB1 GLU 299 HG3 -0.00 0.04 -0.30 -0.04 2.34 2.04 2oqyB1 LEU 300 H -0.17 -0.01 0.06 -0.55 8.37 7.70 2oqyB1 LEU 300 HA -0.11 0.34 0.56 -0.75 4.35 4.38 2oqyB1 LEU 300 HB2 -0.26 -0.14 0.05 -0.04 1.64 1.25 2oqyB1 LEU 300 HB3 -0.26 -0.08 0.20 -0.04 1.64 1.45 2oqyB1 LEU 300 HG -1.03 -0.05 -0.04 -0.04 1.64 0.48 2oqyB1 LEU 300 HD13 -0.62 0.00 -0.06 -0.04 0.93 0.21 2oqyB1 LEU 300 HD23 -0.96 0.08 -0.06 -0.04 0.89 -0.09 2oqyB1 SER 301 H -0.08 0.18 0.12 -0.55 8.46 8.13 2oqyB1 SER 301 HA 0.00 0.17 0.38 -0.75 4.49 4.29 2oqyB1 SER 301 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.90 2oqyB1 SER 301 HB3 -0.01 0.17 0.02 -0.04 3.93 4.07 2oqyB1 VAL 302 H -0.05 0.06 -0.14 -0.55 8.24 7.57 2oqyB1 VAL 302 HA 0.01 0.17 0.32 -0.75 4.13 3.88 2oqyB1 VAL 302 HB -0.03 -0.08 -0.07 -0.04 2.12 1.89 2oqyB1 VAL 302 HG13 -0.00 0.03 -0.31 -0.04 0.97 0.65 2oqyB1 VAL 302 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.78 2oqyB1 GLY 303 H -0.04 0.01 -0.31 -0.55 8.43 7.55 2oqyB1 GLY 303 HA2 -0.01 0.10 0.44 -0.51 4.01 4.02 2oqyB1 GLY 303 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.70 2oqyB1 THR 304 H 0.01 0.45 -0.25 -0.55 8.28 7.94 2oqyB1 THR 304 HA 0.05 0.00 0.46 -0.75 4.39 4.15 2oqyB1 THR 304 HB 0.03 0.05 0.05 -0.04 4.32 4.41 2oqyB1 THR 304 HG23 0.09 0.02 -0.10 -0.04 1.22 1.19 2oqyB1 ALA 305 H 0.02 0.51 -0.17 -0.55 8.40 8.22 2oqyB1 ALA 305 HA 0.01 0.10 0.41 -0.75 4.34 4.10 2oqyB1 ALA 305 HB3 0.08 0.05 0.09 -0.04 1.41 1.59 2oqyB1 ALA 306 H 0.06 0.27 -0.33 -0.55 8.40 7.85 2oqyB1 ALA 306 HA 0.11 0.05 0.43 -0.75 4.34 4.17 2oqyB1 ALA 306 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2oqyB1 MET 307 H 0.05 0.29 -0.22 -0.55 8.47 8.04 2oqyB1 MET 307 HA 0.04 -0.01 0.48 -0.75 4.52 4.29 2oqyB1 MET 307 HB2 0.06 0.13 0.18 -0.04 2.15 2.48 2oqyB1 MET 307 HB3 0.06 0.03 0.04 -0.04 2.03 2.12 2oqyB1 MET 307 HG2 0.05 -0.02 0.09 -0.04 2.63 2.70 2oqyB1 MET 307 HG3 0.03 -0.06 0.09 -0.04 2.56 2.58 2oqyB1 MET 307 HE3 0.05 -0.05 0.06 -0.04 2.10 2.12 2oqyB1 ALA 308 H 0.04 0.35 -0.22 -0.55 8.40 8.02 2oqyB1 ALA 308 HA 0.01 0.05 0.31 -0.75 4.34 3.95 2oqyB1 ALA 308 HB3 -0.08 0.04 0.01 -0.04 1.41 1.34 2oqyB1 HIS 309 H 0.07 0.47 -0.10 -0.55 8.41 8.31 2oqyB1 HIS 309 HA 0.04 0.06 0.37 -0.75 4.63 4.35 2oqyB1 HIS 309 HB2 0.02 0.06 0.10 -0.04 3.26 3.41 2oqyB1 HIS 309 HB3 0.05 -0.02 -0.16 -0.04 3.20 3.03 2oqyB1 HIS 309 HD2 0.02 0.16 -0.03 -0.04 6.97 7.08 2oqyB1 HIS 309 HE1 0.04 0.09 -0.08 -0.04 7.75 7.75 2oqyB1 LEU 310 H 0.10 0.38 -0.14 -0.55 8.37 8.17 2oqyB1 LEU 310 HA 0.06 0.08 0.34 -0.75 4.35 4.08 2oqyB1 LEU 310 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 2oqyB1 LEU 310 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 2oqyB1 LEU 310 HG -0.03 -0.07 -0.02 -0.04 1.64 1.47 2oqyB1 LEU 310 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.70 2oqyB1 LEU 310 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2oqyB1 GLY 311 H 0.05 0.78 -0.03 -0.55 8.43 8.69 2oqyB1 GLY 311 HA2 0.05 -0.06 0.35 -0.51 4.01 3.84 2oqyB1 GLY 311 HA3 0.05 0.05 0.30 -0.51 4.01 3.89 2oqyB1 CYS 312 H 0.04 0.42 -0.36 -0.55 8.50 8.06 2oqyB1 CYS 312 HA 0.03 0.07 0.51 -0.75 4.58 4.43 2oqyB1 CYS 312 HB2 0.03 0.07 0.10 -0.04 2.97 3.13 2oqyB1 CYS 312 HB3 0.02 0.20 0.25 -0.04 2.97 3.40 2oqyB1 SER 313 H 0.06 0.40 -0.46 -0.55 8.46 7.92 2oqyB1 SER 313 HA 0.06 0.13 0.79 -0.75 4.49 4.72 2oqyB1 SER 313 HB2 0.08 -0.00 -0.09 -0.04 3.95 3.90 2oqyB1 SER 313 HB3 0.09 0.03 0.01 -0.04 3.93 4.02 2oqyB1 LEU 314 H 0.06 0.24 -0.08 -0.55 8.37 8.04 2oqyB1 LEU 314 HA 0.10 0.12 0.71 -0.75 4.35 4.52 2oqyB1 LEU 314 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 2oqyB1 LEU 314 HB3 0.07 -0.18 -0.00 -0.04 1.64 1.49 2oqyB1 LEU 314 HG 0.06 0.27 -0.05 -0.04 1.64 1.88 2oqyB1 LEU 314 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.76 2oqyB1 LEU 314 HD23 0.12 0.01 -0.10 -0.04 0.89 0.88 2oqyB1 THR 315 H 0.06 0.12 0.15 -0.55 8.28 8.06 2oqyB1 THR 315 HA 0.03 0.25 0.78 -0.75 4.39 4.70 2oqyB1 THR 315 HB 0.01 0.01 0.13 -0.04 4.32 4.43 2oqyB1 THR 315 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2oqyB1 ASN 316 H 0.05 0.01 -0.13 -0.55 8.53 7.91 2oqyB1 ASN 316 HA 0.03 0.34 1.00 -0.75 4.76 5.38 2oqyB1 ASN 316 HB2 0.05 0.07 0.18 -0.04 2.88 3.14 2oqyB1 ASN 316 HB3 0.03 0.03 -0.04 -0.04 2.79 2.77 2oqyB1 ASN 316 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2oqyB1 ASN 316 HD22 0.02 0.45 -0.01 -0.04 7.74 8.16 2oqyB1 ILE 317 H 0.04 0.28 -0.36 -0.55 8.25 7.66 2oqyB1 ILE 317 HA 0.08 0.34 1.00 -0.75 4.18 4.85 2oqyB1 ILE 317 HB 0.04 0.11 0.15 -0.04 1.89 2.15 2oqyB1 ILE 317 HG12 0.07 0.05 -0.23 -0.04 1.49 1.34 2oqyB1 ILE 317 HG13 0.06 -0.12 -0.19 -0.04 1.21 0.91 2oqyB1 ILE 317 HG23 0.06 -0.00 -0.01 -0.04 0.93 0.94 2oqyB1 ILE 317 HD13 0.05 0.02 -0.00 -0.04 0.88 0.91 2oqyB1 ASN 318 H 0.11 0.18 0.08 -0.55 8.53 8.34 2oqyB1 ASN 318 HA -0.06 0.22 0.86 -0.75 4.76 5.02 2oqyB1 ASN 318 HB2 -0.13 -0.01 -0.01 -0.04 2.88 2.70 2oqyB1 ASN 318 HB3 -0.20 0.00 0.15 -0.04 2.79 2.70 2oqyB1 ASN 318 HD21 0.02 0.08 -0.11 -0.04 7.03 6.97 2oqyB1 ASN 318 HD22 0.04 -0.00 -0.14 -0.04 7.74 7.60 2oqyB1 HIS 319 H 0.09 0.16 0.04 -0.55 8.41 8.15 2oqyB1 HIS 319 HA 0.00 0.22 0.74 -0.75 4.63 4.83 2oqyB1 HIS 319 HB2 0.00 -0.03 -0.12 -0.04 3.26 3.07 2oqyB1 HIS 319 HB3 -0.01 -0.03 0.06 -0.04 3.20 3.17 2oqyB1 HIS 319 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2oqyB1 HIS 319 HE1 0.02 0.01 -0.09 -0.04 7.75 7.65 2oqyB1 THR 320 H 0.09 0.13 0.07 -0.55 8.28 8.02 2oqyB1 THR 320 HA 0.00 0.15 0.49 -0.75 4.39 4.28 2oqyB1 THR 320 HB -0.00 -0.08 -0.04 -0.04 4.32 4.16 2oqyB1 THR 320 HG23 -0.05 0.04 -0.44 -0.04 1.22 0.73 2oqyB1 SER 321 H 0.02 0.74 0.29 -0.55 8.46 8.96 2oqyB1 SER 321 HA 0.04 0.11 0.78 -0.75 4.49 4.67 2oqyB1 SER 321 HB2 0.06 0.12 0.11 -0.04 3.95 4.19 2oqyB1 SER 321 HB3 0.07 0.03 0.29 -0.04 3.93 4.28 2oqyB1 ASP 322 H 0.07 0.63 0.24 -0.55 8.40 8.79 2oqyB1 ASP 322 HA 0.01 0.27 1.10 -0.75 4.63 5.26 2oqyB1 ASP 322 HB2 0.13 -0.13 -0.06 -0.04 2.71 2.60 2oqyB1 ASP 322 HB3 0.08 -0.04 -0.00 -0.04 2.70 2.70 2oqyB1 PRO 323 HA 0.09 -0.10 0.51 -0.51 4.44 4.42 2oqyB1 PRO 323 HB2 0.14 -0.01 0.12 -0.04 2.28 2.49 2oqyB1 PRO 323 HB3 0.10 0.03 0.06 -0.04 2.02 2.17 2oqyB1 PRO 323 HG2 0.14 0.11 0.01 -0.04 2.03 2.24 2oqyB1 PRO 323 HG3 0.10 0.04 0.01 -0.04 2.03 2.13 2oqyB1 PRO 323 HD2 0.08 0.12 -0.12 -0.04 3.68 3.72 2oqyB1 PRO 323 HD3 0.10 0.18 -0.06 -0.04 3.65 3.83 2oqyB1 THR 324 H -0.00 0.35 0.28 -0.55 8.28 8.36 2oqyB1 THR 324 HA -0.03 0.20 0.74 -0.75 4.39 4.54 2oqyB1 THR 324 HB -0.43 -0.06 0.12 -0.04 4.32 3.90 2oqyB1 THR 324 HG23 -0.37 -0.01 -0.39 -0.04 1.22 0.41 2oqyB1 GLY 325 H 0.12 0.01 -0.13 -0.55 8.43 7.89 2oqyB1 GLY 325 HA2 0.04 0.02 0.35 -0.51 4.01 3.92 2oqyB1 GLY 325 HA3 0.15 0.05 0.29 -0.51 4.01 4.00 2oqyB1 PRO 326 HA 0.28 0.02 0.38 -0.51 4.44 4.60 2oqyB1 PRO 326 HB2 0.36 0.15 -0.11 -0.04 2.28 2.63 2oqyB1 PRO 326 HB3 0.16 -0.03 -0.00 -0.04 2.02 2.11 2oqyB1 PRO 326 HG2 0.15 0.04 -0.13 -0.04 2.03 2.05 2oqyB1 PRO 326 HG3 0.12 -0.15 -0.23 -0.04 2.03 1.72 2oqyB1 PRO 326 HD2 0.39 0.14 -0.25 -0.04 3.68 3.92 2oqyB1 PRO 326 HD3 0.19 0.03 -0.03 -0.04 3.65 3.80 2oqyB1 GLU 327 H 0.14 0.29 -0.47 -0.55 8.60 8.02 2oqyB1 GLU 327 HA 0.21 0.09 0.39 -0.75 4.29 4.22 2oqyB1 GLU 327 HB2 -0.00 0.17 0.08 -0.04 2.09 2.29 2oqyB1 GLU 327 HB3 0.17 -0.01 0.08 -0.04 1.99 2.18 2oqyB1 GLU 327 HG2 -0.00 -0.11 -0.04 -0.04 2.34 2.14 2oqyB1 GLU 327 HG3 -0.46 -0.00 -0.02 -0.04 2.34 1.83 2oqyB1 LEU 328 H -0.03 0.51 -0.26 -0.55 8.37 8.04 2oqyB1 LEU 328 HA 0.11 0.15 0.81 -0.75 4.35 4.67 2oqyB1 LEU 328 HB2 -0.41 0.15 0.12 -0.04 1.64 1.45 2oqyB1 LEU 328 HB3 -0.32 -0.13 0.13 -0.04 1.64 1.28 2oqyB1 LEU 328 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 2oqyB1 LEU 328 HD13 -0.22 0.00 -0.13 -0.04 0.93 0.54 2oqyB1 LEU 328 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 2oqyB1 TYR 329 H -0.02 0.35 -0.12 -0.55 8.29 7.95 2oqyB1 TYR 329 HA -0.23 0.14 0.97 -0.75 4.56 4.68 2oqyB1 TYR 329 HB2 -0.09 0.06 0.11 -0.04 3.06 3.09 2oqyB1 TYR 329 HB3 -0.17 -0.07 0.07 -0.04 2.98 2.78 2oqyB1 TYR 329 HD2 -0.06 0.08 -0.26 -0.04 7.15 6.87 2oqyB1 TYR 329 HE2 0.04 -0.01 -0.20 -0.04 6.85 6.64 2oqyB1 VAL 330 H -0.07 0.58 0.21 -0.55 8.24 8.41 2oqyB1 VAL 330 HA -0.06 0.13 0.54 -0.75 4.13 3.98 2oqyB1 VAL 330 HB 0.08 -0.03 0.08 -0.04 2.12 2.20 2oqyB1 VAL 330 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 2oqyB1 VAL 330 HG23 0.03 0.05 -0.06 -0.04 0.95 0.94 2oqyB1 GLY 331 H -0.06 0.12 -0.12 -0.55 8.43 7.82 2oqyB1 GLY 331 HA2 0.04 0.14 0.45 -0.51 4.01 4.13 2oqyB1 GLY 331 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 2oqyB1 ASP 332 H 0.01 0.37 0.21 -0.55 8.40 8.44 2oqyB1 ASP 332 HA -0.27 0.10 0.53 -0.75 4.63 4.24 2oqyB1 ASP 332 HB2 -0.05 0.19 -0.33 -0.04 2.71 2.47 2oqyB1 ASP 332 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 2oqyB1 VAL 333 H -0.08 0.02 0.08 -0.55 8.24 7.71 2oqyB1 VAL 333 HA 0.07 0.29 0.88 -0.75 4.13 4.62 2oqyB1 VAL 333 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 2oqyB1 VAL 333 HG13 0.04 0.05 -0.33 -0.04 0.97 0.69 2oqyB1 VAL 333 HG23 -0.06 -0.03 -0.08 -0.04 0.95 0.74 2oqyB1 VAL 334 H -0.00 0.13 -0.10 -0.55 8.24 7.72 2oqyB1 VAL 334 HA 0.00 0.20 1.08 -0.75 4.13 4.66 2oqyB1 VAL 334 HB -0.00 0.04 0.03 -0.04 2.12 2.15 2oqyB1 VAL 334 HG13 -0.02 -0.05 -0.26 -0.04 0.97 0.60 2oqyB1 VAL 334 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 2oqyB1 LYS 335 H 0.01 0.68 0.20 -0.55 8.42 8.75 2oqyB1 LYS 335 HA 0.01 0.11 0.54 -0.75 4.32 4.23 2oqyB1 LYS 335 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 2oqyB1 LYS 335 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 2oqyB1 LYS 335 HG2 0.01 -0.05 -0.06 -0.04 1.46 1.31 2oqyB1 LYS 335 HG3 0.01 0.09 -0.33 -0.04 1.46 1.18 2oqyB1 LYS 335 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2oqyB1 LYS 335 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2oqyB1 LYS 335 HE2 0.00 -0.09 0.03 -0.04 2.99 2.89 2oqyB1 LYS 335 HE3 0.00 0.19 0.06 -0.04 2.99 3.20 2oqyB1 ASN 336 H 0.01 -0.02 -0.12 -0.55 8.53 7.85 2oqyB1 ASN 336 HA 0.01 0.25 0.83 -0.75 4.76 5.09 2oqyB1 ASN 336 HB2 -0.00 0.12 -0.00 -0.04 2.88 2.95 2oqyB1 ASN 336 HB3 0.00 0.07 -0.11 -0.04 2.79 2.71 2oqyB1 ASN 336 HD21 0.01 0.18 0.18 -0.04 7.03 7.36 2oqyB1 ASN 336 HD22 0.00 0.06 0.04 -0.04 7.74 7.81 2oqyB1 ARG 337 H 0.02 0.21 -0.06 -0.55 8.46 8.08 2oqyB1 ARG 337 HA 0.00 -0.17 0.39 -0.75 4.34 3.81 2oqyB1 ARG 337 HB2 0.04 0.09 0.04 -0.04 1.90 2.02 2oqyB1 ARG 337 HB3 0.05 0.11 -0.06 -0.04 1.80 1.85 2oqyB1 ARG 337 HG2 0.01 -0.19 -0.04 -0.04 1.67 1.42 2oqyB1 ARG 337 HG3 0.02 -0.01 -0.07 -0.04 1.67 1.57 2oqyB1 ARG 337 HD2 0.04 -0.05 -0.12 -0.04 3.22 3.05 2oqyB1 ARG 337 HD3 0.06 0.10 -0.07 -0.04 3.22 3.27 2oqyB1 VAL 338 H -0.01 -0.11 0.13 -0.55 8.24 7.70 2oqyB1 VAL 338 HA -0.06 0.09 0.29 -0.75 4.13 3.69 2oqyB1 VAL 338 HB -0.21 0.13 -0.03 -0.04 2.12 1.96 2oqyB1 VAL 338 HG13 -0.03 -0.06 0.07 -0.04 0.97 0.91 2oqyB1 VAL 338 HG23 -0.11 -0.02 -0.11 -0.04 0.95 0.66 2oqyB1 THR 339 H -0.11 0.12 0.13 -0.55 8.28 7.87 2oqyB1 THR 339 HA -0.05 0.16 0.71 -0.75 4.39 4.46 2oqyB1 THR 339 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 2oqyB1 THR 339 HG23 -0.06 0.01 -0.22 -0.04 1.22 0.91 2oqyB1 TYR 340 H 0.11 0.24 0.17 -0.55 8.29 8.26 2oqyB1 TYR 340 HA 0.15 0.38 1.03 -0.75 4.56 5.37 2oqyB1 TYR 340 HB2 0.20 0.00 0.10 -0.04 3.06 3.33 2oqyB1 TYR 340 HB3 0.06 -0.03 -0.10 -0.04 2.98 2.88 2oqyB1 TYR 340 HD2 0.22 0.08 -0.20 -0.04 7.15 7.21 2oqyB1 TYR 340 HE2 0.14 -0.04 -0.14 -0.04 6.85 6.76 2oqyB1 LYS 341 H 0.28 0.59 0.18 -0.55 8.42 8.92 2oqyB1 LYS 341 HA 0.02 0.19 0.93 -0.75 4.32 4.70 2oqyB1 LYS 341 HB2 0.07 0.01 -0.20 -0.04 1.87 1.71 2oqyB1 LYS 341 HB3 0.41 -0.00 0.02 -0.04 1.79 2.18 2oqyB1 LYS 341 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 2oqyB1 LYS 341 HG3 0.12 0.03 -0.23 -0.04 1.46 1.34 2oqyB1 LYS 341 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2oqyB1 LYS 341 HD3 0.01 -0.00 0.16 -0.04 1.68 1.81 2oqyB1 LYS 341 HE2 -0.00 0.04 0.04 -0.04 2.99 3.02 2oqyB1 LYS 341 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2oqyB1 ASP 342 H -0.07 0.26 0.16 -0.55 8.40 8.19 2oqyB1 ASP 342 HA -0.06 0.13 0.42 -0.75 4.63 4.37 2oqyB1 ASP 342 HB2 0.25 0.15 -0.08 -0.04 2.71 2.99 2oqyB1 ASP 342 HB3 0.16 0.03 0.23 -0.04 2.70 3.08 2oqyB1 GLY 343 H -0.40 0.01 -0.38 -0.55 8.43 7.11 2oqyB1 GLY 343 HA2 -0.26 -0.05 0.14 -0.51 4.01 3.34 2oqyB1 GLY 343 HA3 -0.22 0.08 0.51 -0.51 4.01 3.87 2oqyB1 TYR 344 H 0.13 0.19 -0.44 -0.55 8.29 7.62 2oqyB1 TYR 344 HA 0.01 0.19 0.97 -0.75 4.56 4.97 2oqyB1 TYR 344 HB2 -0.09 0.22 0.02 -0.04 3.06 3.16 2oqyB1 TYR 344 HB3 -0.35 -0.07 -0.22 -0.04 2.98 2.31 2oqyB1 TYR 344 HD2 -0.09 0.03 -0.33 -0.04 7.15 6.72 2oqyB1 TYR 344 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.69 2oqyB1 LEU 345 H 0.14 0.71 0.25 -0.55 8.37 8.93 2oqyB1 LEU 345 HA 0.13 0.24 0.90 -0.75 4.35 4.86 2oqyB1 LEU 345 HB2 0.36 0.01 -0.03 -0.04 1.64 1.95 2oqyB1 LEU 345 HB3 0.14 0.02 0.13 -0.04 1.64 1.88 2oqyB1 LEU 345 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 2oqyB1 LEU 345 HD13 -0.17 0.00 -0.04 -0.04 0.93 0.68 2oqyB1 LEU 345 HD23 0.11 0.01 -0.07 -0.04 0.89 0.90 2oqyB1 TYR 346 H 0.22 0.33 0.18 -0.55 8.29 8.47 2oqyB1 TYR 346 HA -0.00 0.15 0.92 -0.75 4.56 4.87 2oqyB1 TYR 346 HB2 -0.04 -0.07 0.09 -0.04 3.06 3.00 2oqyB1 TYR 346 HB3 -0.04 0.15 0.00 -0.04 2.98 3.04 2oqyB1 TYR 346 HD2 -0.01 0.08 -0.06 -0.04 7.15 7.12 2oqyB1 TYR 346 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.71 2oqyB1 ALA 347 H 0.04 0.50 0.24 -0.55 8.40 8.63 2oqyB1 ALA 347 HA -0.16 -0.04 0.37 -0.75 4.34 3.76 2oqyB1 ALA 347 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 2oqyB1 PRO 348 HA -0.04 0.01 0.42 -0.51 4.44 4.32 2oqyB1 PRO 348 HB2 0.08 0.03 -0.02 -0.04 2.28 2.33 2oqyB1 PRO 348 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 2oqyB1 PRO 348 HG2 -0.03 0.10 0.15 -0.04 2.03 2.21 2oqyB1 PRO 348 HG3 -0.08 -0.02 0.11 -0.04 2.03 2.00 2oqyB1 PRO 348 HD2 -1.21 0.04 0.15 -0.04 3.68 2.62 2oqyB1 PRO 348 HD3 -0.32 0.10 0.24 -0.04 3.65 3.63 2oqyB1 ASP 349 H 0.01 0.09 0.15 -0.55 8.40 8.10 2oqyB1 ASP 349 HA 0.01 0.05 0.41 -0.75 4.63 4.35 2oqyB1 ASP 349 HB2 0.00 0.06 0.16 -0.04 2.71 2.90 2oqyB1 ASP 349 HB3 0.02 -0.01 0.15 -0.04 2.70 2.81 2oqyB1 ARG 350 H 0.03 0.16 0.20 -0.55 8.46 8.31 2oqyB1 ARG 350 HA 0.09 0.09 0.38 -0.75 4.34 4.14 2oqyB1 ARG 350 HB2 0.05 0.08 0.13 -0.04 1.90 2.13 2oqyB1 ARG 350 HB3 0.04 -0.00 0.04 -0.04 1.80 1.84 2oqyB1 ARG 350 HG2 0.06 0.00 0.04 -0.04 1.67 1.72 2oqyB1 ARG 350 HG3 0.08 -0.09 0.07 -0.04 1.67 1.70 2oqyB1 ARG 350 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 2oqyB1 ARG 350 HD3 0.04 0.02 -0.01 -0.04 3.22 3.22 2oqyB1 SER 351 H 0.03 -0.00 -0.39 -0.55 8.46 7.55 2oqyB1 SER 351 HA 0.03 0.17 0.55 -0.75 4.49 4.49 2oqyB1 SER 351 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2oqyB1 SER 351 HB3 0.02 -0.02 0.02 -0.04 3.93 3.90 2oqyB1 VAL 352 H 0.04 0.41 -0.39 -0.55 8.24 7.75 2oqyB1 VAL 352 HA 0.02 0.11 0.75 -0.75 4.13 4.26 2oqyB1 VAL 352 HB 0.05 0.11 0.06 -0.04 2.12 2.29 2oqyB1 VAL 352 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 2oqyB1 VAL 352 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.82 2oqyB1 LYS 353 H 0.01 0.11 -0.00 -0.55 8.42 7.99 2oqyB1 LYS 353 HA 0.02 0.14 -0.15 -0.75 4.32 3.57 2oqyB1 LYS 353 HB2 -0.01 0.07 -0.02 -0.04 1.87 1.87 2oqyB1 LYS 353 HB3 0.00 0.06 -0.11 -0.04 1.79 1.70 2oqyB1 LYS 353 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 2oqyB1 LYS 353 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.19 2oqyB1 LYS 353 HD2 -0.01 0.14 0.12 -0.04 1.69 1.91 2oqyB1 LYS 353 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 2oqyB1 LYS 353 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2oqyB1 LYS 353 HE3 0.00 -0.07 0.00 -0.04 2.99 2.88 2oqyB1 GLY 354 H -0.02 0.66 0.14 -0.55 8.43 8.67 2oqyB1 GLY 354 HA2 -0.05 0.06 0.41 -0.51 4.01 3.92 2oqyB1 GLY 354 HA3 -0.02 0.06 0.63 -0.51 4.01 4.17 2oqyB1 LEU 355 H -0.02 0.14 0.26 -0.55 8.37 8.21 2oqyB1 LEU 355 HA -0.16 0.06 0.45 -0.75 4.35 3.95 2oqyB1 LEU 355 HB2 -0.01 0.01 0.20 -0.04 1.64 1.80 2oqyB1 LEU 355 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 2oqyB1 LEU 355 HG 0.13 0.03 -0.03 -0.04 1.64 1.73 2oqyB1 LEU 355 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2oqyB1 LEU 355 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 2oqyB1 GLY 356 H 0.04 0.18 -0.31 -0.55 8.43 7.79 2oqyB1 GLY 356 HA2 0.05 0.08 0.13 -0.51 4.01 3.76 2oqyB1 GLY 356 HA3 0.11 0.14 0.46 -0.51 4.01 4.21 2oqyB1 ILE 357 H 0.04 0.06 -0.16 -0.55 8.25 7.64 2oqyB1 ILE 357 HA 0.02 0.23 0.82 -0.75 4.18 4.50 2oqyB1 ILE 357 HB 0.03 -0.07 -0.08 -0.04 1.89 1.74 2oqyB1 ILE 357 HG12 0.06 0.12 -0.49 -0.04 1.49 1.14 2oqyB1 ILE 357 HG13 0.03 -0.06 -0.16 -0.04 1.21 0.98 2oqyB1 ILE 357 HG23 0.00 -0.03 -0.22 -0.04 0.93 0.64 2oqyB1 ILE 357 HD13 0.01 0.03 -0.02 -0.04 0.88 0.85 2oqyB1 GLU 358 H 0.01 0.15 0.14 -0.55 8.60 8.35 2oqyB1 GLU 358 HA 0.01 0.20 0.97 -0.75 4.29 4.71 2oqyB1 GLU 358 HB2 0.01 0.05 -0.11 -0.04 2.09 2.00 2oqyB1 GLU 358 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 2oqyB1 GLU 358 HG2 0.01 0.14 0.00 -0.04 2.34 2.45 2oqyB1 GLU 358 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 2oqyB1 LEU 359 H 0.01 0.18 0.14 -0.55 8.37 8.15 2oqyB1 LEU 359 HA 0.00 0.10 0.60 -0.75 4.35 4.30 2oqyB1 LEU 359 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 2oqyB1 LEU 359 HB3 0.00 0.05 0.00 -0.04 1.64 1.65 2oqyB1 LEU 359 HG 0.01 -0.02 0.00 -0.04 1.64 1.60 2oqyB1 LEU 359 HD13 0.04 0.03 -0.06 -0.04 0.93 0.89 2oqyB1 LEU 359 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2oqyB1 ASP 360 H -0.00 0.76 0.23 -0.55 8.40 8.85 2oqyB1 ASP 360 HA -0.00 0.19 0.83 -0.75 4.63 4.90 2oqyB1 ASP 360 HB2 0.01 0.05 -0.47 -0.04 2.71 2.26 2oqyB1 ASP 360 HB3 0.01 -0.04 -0.14 -0.04 2.70 2.50 2oqyB1 GLU 361 H -0.01 0.28 0.04 -0.55 8.60 8.36 2oqyB1 GLU 361 HA -0.06 0.07 0.35 -0.75 4.29 3.89 2oqyB1 GLU 361 HB2 -0.02 0.01 0.10 -0.04 2.09 2.13 2oqyB1 GLU 361 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.97 2oqyB1 GLU 361 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 2oqyB1 GLU 361 HG3 -0.01 0.08 0.00 -0.04 2.34 2.37 2oqyB1 SER 362 H -0.02 0.09 -0.20 -0.55 8.46 7.78 2oqyB1 SER 362 HA -0.04 0.13 0.42 -0.75 4.49 4.24 2oqyB1 SER 362 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 2oqyB1 SER 362 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.92 2oqyB1 LEU 363 H -0.02 0.08 -0.22 -0.55 8.37 7.67 2oqyB1 LEU 363 HA -0.09 0.11 0.51 -0.75 4.35 4.13 2oqyB1 LEU 363 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 2oqyB1 LEU 363 HB3 0.17 0.18 0.19 -0.04 1.64 2.13 2oqyB1 LEU 363 HG 0.01 -0.10 -0.01 -0.04 1.64 1.50 2oqyB1 LEU 363 HD13 0.07 0.05 -0.05 -0.04 0.93 0.96 2oqyB1 LEU 363 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 2oqyB1 LEU 364 H -0.03 0.52 -0.09 -0.55 8.37 8.23 2oqyB1 LEU 364 HA 0.00 -0.02 0.33 -0.75 4.35 3.91 2oqyB1 LEU 364 HB2 -0.10 0.05 0.13 -0.04 1.64 1.67 2oqyB1 LEU 364 HB3 -0.20 0.03 -0.09 -0.04 1.64 1.33 2oqyB1 LEU 364 HG -0.04 0.02 -0.02 -0.04 1.64 1.56 2oqyB1 LEU 364 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 2oqyB1 LEU 364 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2oqyB1 ALA 365 H -0.07 0.45 -0.26 -0.55 8.40 7.97 2oqyB1 ALA 365 HA -0.06 0.03 0.45 -0.75 4.34 4.00 2oqyB1 ALA 365 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 2oqyB1 LYS 366 H -0.12 0.36 -0.13 -0.55 8.42 7.97 2oqyB1 LYS 366 HA -0.16 0.03 0.46 -0.75 4.32 3.89 2oqyB1 LYS 366 HB2 -0.23 -0.01 0.14 -0.04 1.87 1.72 2oqyB1 LYS 366 HB3 -0.48 0.01 0.22 -0.04 1.79 1.50 2oqyB1 LYS 366 HG2 -0.77 0.05 -0.24 -0.04 1.46 0.46 2oqyB1 LYS 366 HG3 -0.29 -0.02 0.05 -0.04 1.46 1.16 2oqyB1 LYS 366 HD2 -0.26 -0.04 0.00 -0.04 1.69 1.35 2oqyB1 LYS 366 HD3 -0.70 -0.02 -0.00 -0.04 1.68 0.92 2oqyB1 LYS 366 HE2 -0.30 0.02 -0.03 -0.04 2.99 2.64 2oqyB1 LYS 366 HE3 -0.17 -0.01 -0.00 -0.04 2.99 2.77 2oqyB1 TYR 367 H -0.09 0.53 -0.09 -0.55 8.29 8.09 2oqyB1 TYR 367 HA -0.04 0.22 0.69 -0.75 4.56 4.68 2oqyB1 TYR 367 HB2 -0.06 -0.01 -0.02 -0.04 3.06 2.93 2oqyB1 TYR 367 HB3 -0.05 -0.13 -0.02 -0.04 2.98 2.74 2oqyB1 TYR 367 HD2 -0.04 0.12 -0.01 -0.04 7.15 7.17 2oqyB1 TYR 367 HE2 -0.02 0.03 0.04 -0.04 6.85 6.86 2oqyB1 GLN 368 H -0.01 0.24 -0.62 -0.55 8.47 7.53 2oqyB1 GLN 368 HA 0.02 0.10 0.57 -0.75 4.36 4.29 2oqyB1 GLN 368 HB2 -0.02 0.07 0.19 -0.04 2.15 2.35 2oqyB1 GLN 368 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2oqyB1 GLN 368 HG2 0.00 -0.02 -0.25 -0.04 2.40 2.09 2oqyB1 GLN 368 HG3 0.02 0.01 0.11 -0.04 2.39 2.49 2oqyB1 GLN 368 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 2oqyB1 GLN 368 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 2oqyB1 VAL 369 H -0.00 0.57 0.28 -0.55 8.24 8.54 2oqyB1 VAL 369 HA -0.02 0.19 0.78 -0.75 4.13 4.32 2oqyB1 VAL 369 HB -0.05 -0.09 -0.17 -0.04 2.12 1.77 2oqyB1 VAL 369 HG13 -0.07 -0.09 -0.01 -0.04 0.97 0.76 2oqyB1 VAL 369 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 2oqyB1 PRO 370 HA -0.00 0.09 0.53 -0.51 4.44 4.55 2oqyB1 PRO 370 HB2 0.01 -0.03 0.03 -0.04 2.28 2.24 2oqyB1 PRO 370 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2oqyB1 PRO 370 HG2 -0.02 -0.05 0.07 -0.04 2.03 1.99 2oqyB1 PRO 370 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 2oqyB1 PRO 370 HD2 -0.03 0.13 0.22 -0.04 3.68 3.97 2oqyB1 PRO 370 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2oqyB1 ASP 371 H -0.06 0.27 -0.11 -0.55 8.40 7.96 2oqyB1 ASP 371 HA -0.12 0.12 0.52 -0.75 4.63 4.40 2oqyB1 ASP 371 HB2 -0.07 -0.17 0.18 -0.04 2.71 2.61 2oqyB1 ASP 371 HB3 -0.04 0.17 -0.04 -0.04 2.70 2.74 2oqyB1 LEU 372 H -0.15 0.14 0.11 -0.55 8.37 7.93 2oqyB1 LEU 372 HA -0.23 0.24 0.69 -0.75 4.35 4.29 2oqyB1 LEU 372 HB2 -0.23 0.00 0.08 -0.04 1.64 1.46 2oqyB1 LEU 372 HB3 -0.32 0.05 0.14 -0.04 1.64 1.47 2oqyB1 LEU 372 HG -0.31 -0.07 -0.07 -0.04 1.64 1.15 2oqyB1 LEU 372 HD13 -0.86 0.01 -0.02 -0.04 0.93 0.02 2oqyB1 LEU 372 HD23 -0.32 0.03 -0.15 -0.04 0.89 0.41 2oqyB1 SER 373 H -0.09 -0.05 -0.42 -0.55 8.46 7.35 2oqyB1 SER 373 HA 0.01 -0.03 0.25 -0.75 4.49 3.96 2oqyB1 SER 373 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2oqyB1 SER 373 HB3 -0.03 0.06 -0.06 -0.04 3.93 3.86 2oqyB1 TRP 374 H 0.28 0.05 0.01 -0.55 7.97 7.76 2oqyB1 TRP 374 HA -0.01 0.25 0.44 -0.75 4.62 4.54 2oqyB1 TRP 374 HB2 0.02 -0.03 0.04 -0.04 3.23 3.21 2oqyB1 TRP 374 HB3 0.01 0.02 0.02 -0.04 3.23 3.24 2oqyB1 TRP 374 HD1 0.04 -0.13 -0.31 -0.04 7.22 6.78 2oqyB1 TRP 374 HE1 0.01 0.41 -0.13 -0.04 10.20 10.45 2oqyB1 TRP 374 HE3 0.03 -0.01 -0.04 -0.04 7.59 7.53 2oqyB1 TRP 374 HZ2 -0.00 0.52 0.01 -0.04 7.44 7.92 2oqyB1 TRP 374 HZ3 0.05 -0.00 -0.14 -0.04 7.13 7.00 2oqyB1 TRP 374 HH2 -0.05 -0.09 -0.61 -0.04 7.19 6.40