============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 26 0.840 14.046 67.601 62.739 -99.200 -91.000 PHE 54 1.000 -0.335 83.965 53.046 -99.200 -91.000 PHE 57 1.000 2.906 77.985 62.234 -99.200 -91.000 TYR 63 0.840 9.305 77.915 56.562 -99.200 -91.000 HIS 64 0.900 8.731 83.975 50.307 -99.200 -91.000 PHE 69 1.000 0.115 71.965 48.842 -99.200 -91.000 PHE 71 1.000 -1.705 82.957 48.549 -99.200 -91.000 PHE 76 1.000 -6.125 85.058 47.820 -99.200 -91.000 HIS 79 0.900 -2.321 86.929 37.505 -99.200 -91.000 TRP 86 1.040 3.867 81.774 41.611 -99.200 -91.000 TRP6 86 1.020 5.176 79.818 41.449 -99.200 -91.000 PHE 90 1.000 10.403 82.871 40.009 -99.200 -91.000 PHE 97 1.000 23.991 82.452 40.838 -99.200 -91.000 PHE 109 1.000 20.191 80.792 40.726 -99.200 -91.000 PHE 129 1.000 -8.374 80.972 38.861 -99.200 -91.000 PHE 131 1.000 3.380 75.671 37.603 -99.200 -91.000 PHE 134 1.000 0.143 84.120 27.685 -99.200 -91.000 PHE 137 1.000 8.541 79.545 28.702 -99.200 -91.000 PHE 143 1.000 15.389 84.534 39.262 -99.200 -91.000 PHE 144 1.000 16.613 79.624 34.257 -99.200 -91.000 TYR 145 0.840 18.450 84.394 28.645 -99.200 -91.000 HIS 152 0.900 28.528 80.283 32.716 -99.200 -91.000 PHE 162 1.000 7.076 76.741 33.316 -99.200 -91.000 PHE 169 1.000 7.134 66.577 26.014 -99.200 -91.000 TYR 173 0.840 2.811 73.495 19.422 -99.200 -91.000 TYR 174 0.840 -1.980 73.627 20.666 -99.200 -91.000 PHE 190 1.000 8.859 84.351 25.221 -99.200 -91.000 TRP 196 1.040 15.540 71.187 25.142 -99.200 -91.000 TRP6 196 1.020 13.796 70.332 26.471 -99.200 -91.000 HIS 199 0.900 15.179 69.217 17.169 -99.200 -91.000 TRP 201 1.040 5.388 65.801 21.632 -99.200 -91.000 TRP6 201 1.020 3.771 67.500 21.361 -99.200 -91.000 TYR 202 0.840 11.401 62.841 15.508 -99.200 -91.000 PHE 208 1.000 6.065 65.698 17.765 -99.200 -91.000 TYR 214 0.840 17.079 61.778 11.442 -99.200 -91.000 HIS 219 0.900 14.770 69.345 6.892 -99.200 -91.000 TYR 223 0.840 7.986 77.670 16.446 -99.200 -91.000 TYR 233 0.840 -0.341 65.492 11.787 -99.200 -91.000 PHE 245 1.000 4.986 61.932 25.426 -99.200 -91.000 TYR 246 0.840 0.200 64.710 30.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5qB1 ILE 1255 HA 0.03 -0.03 0.17 -0.75 4.18 3.60 3i5qB1 VAL 1256 H 0.06 0.18 0.07 -0.55 8.24 8.00 3i5qB1 VAL 1256 HA -0.06 0.15 0.92 -0.75 4.13 4.39 3i5qB1 VAL 1256 HB -0.27 -0.01 0.04 -0.04 2.12 1.84 3i5qB1 VAL 1256 HG13 -0.57 -0.02 -0.22 -0.04 0.97 0.12 3i5qB1 VAL 1256 HG23 0.02 0.00 -0.12 -0.04 0.95 0.81 3i5qB1 GLN 1257 H -0.07 0.18 0.09 -0.55 8.47 8.12 3i5qB1 GLN 1257 HA -0.05 0.13 0.90 -0.75 4.36 4.59 3i5qB1 GLN 1257 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.07 3i5qB1 GLN 1257 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 3i5qB1 GLN 1257 HG2 0.00 -0.06 0.18 -0.04 2.40 2.48 3i5qB1 GLN 1257 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 3i5qB1 GLN 1257 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 3i5qB1 GLN 1257 HE22 0.02 -0.04 0.03 -0.04 7.69 7.67 3i5qB1 LEU 1258 H -0.07 0.13 0.13 -0.55 8.37 8.01 3i5qB1 LEU 1258 HA -0.03 0.18 0.85 -0.75 4.35 4.60 3i5qB1 LEU 1258 HB2 -0.05 -0.18 -0.09 -0.04 1.64 1.28 3i5qB1 LEU 1258 HB3 -0.01 0.16 -0.01 -0.04 1.64 1.73 3i5qB1 LEU 1258 HG -0.11 0.04 -0.19 -0.04 1.64 1.33 3i5qB1 LEU 1258 HD13 -0.60 0.03 -0.19 -0.04 0.93 0.13 3i5qB1 LEU 1258 HD23 -0.46 -0.03 -0.29 -0.04 0.89 0.07 3i5qB1 ALA 1259 H 0.05 0.22 0.15 -0.55 8.40 8.27 3i5qB1 ALA 1259 HA 0.01 0.05 0.63 -0.75 4.34 4.28 3i5qB1 ALA 1259 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 3i5qB1 SER 1260 H 0.01 0.24 0.24 -0.55 8.46 8.41 3i5qB1 SER 1260 HA 0.01 0.21 0.82 -0.75 4.49 4.77 3i5qB1 SER 1260 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 3i5qB1 SER 1260 HB3 0.00 0.08 -0.01 -0.04 3.93 3.96 3i5qB1 ARG 1261 H 0.00 0.26 0.13 -0.55 8.46 8.30 3i5qB1 ARG 1261 HA 0.00 0.21 0.90 -0.75 4.34 4.70 3i5qB1 ARG 1261 HB2 0.01 0.01 0.06 -0.04 1.90 1.93 3i5qB1 ARG 1261 HB3 0.00 -0.08 0.07 -0.04 1.80 1.76 3i5qB1 ARG 1261 HG2 0.01 0.08 -0.05 -0.04 1.67 1.67 3i5qB1 ARG 1261 HG3 0.01 0.00 -0.32 -0.04 1.67 1.33 3i5qB1 ARG 1261 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3i5qB1 ARG 1261 HD3 0.01 0.07 -0.05 -0.04 3.22 3.21 3i5qB1 ILE 1262 H 0.00 0.23 0.15 -0.55 8.25 8.08 3i5qB1 ILE 1262 HA -0.00 0.12 0.40 -0.75 4.18 3.95 3i5qB1 ILE 1262 HB 0.00 0.00 0.11 -0.04 1.89 1.96 3i5qB1 ILE 1262 HG12 0.00 0.03 0.05 -0.04 1.49 1.53 3i5qB1 ILE 1262 HG13 0.00 -0.04 0.13 -0.04 1.21 1.27 3i5qB1 ILE 1262 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 3i5qB1 ILE 1262 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 3i5qB1 GLN 1263 H 0.00 0.08 -0.19 -0.55 8.47 7.82 3i5qB1 GLN 1263 HA -0.00 0.12 0.35 -0.75 4.36 4.08 3i5qB1 GLN 1263 HB2 0.00 0.06 0.13 -0.04 2.15 2.30 3i5qB1 GLN 1263 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 3i5qB1 GLN 1263 HG2 0.00 -0.10 -0.11 -0.04 2.40 2.16 3i5qB1 GLN 1263 HG3 0.00 0.05 -0.39 -0.04 2.39 2.01 3i5qB1 GLN 1263 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 3i5qB1 GLN 1263 HE22 0.00 -0.07 0.02 -0.04 7.69 7.61 3i5qB1 ASP 1264 H -0.00 0.38 -0.58 -0.55 8.40 7.65 3i5qB1 ASP 1264 HA -0.01 0.17 0.77 -0.75 4.63 4.80 3i5qB1 ASP 1264 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 3i5qB1 ASP 1264 HB3 -0.02 -0.02 0.17 -0.04 2.70 2.80 3i5qB1 ALA 1265 H -0.01 0.41 -0.23 -0.55 8.40 8.02 3i5qB1 ALA 1265 HA -0.02 0.03 0.31 -0.75 4.34 3.91 3i5qB1 ALA 1265 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3i5qB1 CYS 1266 H -0.02 0.15 -0.28 -0.55 8.50 7.80 3i5qB1 CYS 1266 HA -0.02 0.13 0.43 -0.75 4.58 4.36 3i5qB1 CYS 1266 HB2 -0.01 0.05 0.06 -0.04 2.97 3.02 3i5qB1 CYS 1266 HB3 -0.01 0.02 0.07 -0.04 2.97 3.01 3i5qB1 GLU 1267 H -0.03 0.12 -0.10 -0.55 8.60 8.05 3i5qB1 GLU 1267 HA -0.05 0.07 0.54 -0.75 4.29 4.10 3i5qB1 GLU 1267 HB2 -0.04 0.09 0.17 -0.04 2.09 2.27 3i5qB1 GLU 1267 HB3 -0.07 0.02 0.08 -0.04 1.99 1.98 3i5qB1 GLU 1267 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 3i5qB1 GLU 1267 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 3i5qB1 VAL 1268 H -0.06 0.54 -0.13 -0.55 8.24 8.05 3i5qB1 VAL 1268 HA -0.13 0.01 0.47 -0.75 4.13 3.72 3i5qB1 VAL 1268 HB -0.05 0.07 0.10 -0.04 2.12 2.21 3i5qB1 VAL 1268 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.82 3i5qB1 VAL 1268 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 3i5qB1 ALA 1269 H -0.05 0.64 -0.09 -0.55 8.40 8.35 3i5qB1 ALA 1269 HA -0.06 0.06 0.48 -0.75 4.34 4.06 3i5qB1 ALA 1269 HB3 -0.04 0.05 0.13 -0.04 1.41 1.51 3i5qB1 GLY 1270 H -0.07 0.39 -0.27 -0.55 8.43 7.94 3i5qB1 GLY 1270 HA2 -0.04 0.02 0.47 -0.51 4.01 3.95 3i5qB1 GLY 1270 HA3 -0.04 0.07 0.33 -0.51 4.01 3.86 3i5qB1 ILE 1271 H -0.16 0.44 -0.13 -0.55 8.25 7.84 3i5qB1 ILE 1271 HA -0.11 0.02 0.48 -0.75 4.18 3.82 3i5qB1 ILE 1271 HB -0.19 0.13 0.13 -0.04 1.89 1.93 3i5qB1 ILE 1271 HG12 -0.91 -0.03 -0.01 -0.04 1.49 0.50 3i5qB1 ILE 1271 HG13 -0.43 0.28 0.12 -0.04 1.21 1.14 3i5qB1 ILE 1271 HG23 -0.14 -0.03 -0.05 -0.04 0.93 0.66 3i5qB1 ILE 1271 HD13 -0.51 -0.03 -0.12 -0.04 0.88 0.18 3i5qB1 GLN 1272 H -0.11 0.57 -0.08 -0.55 8.47 8.30 3i5qB1 GLN 1272 HA -0.17 -0.05 0.56 -0.75 4.36 3.93 3i5qB1 GLN 1272 HB2 -0.09 0.20 0.20 -0.04 2.15 2.42 3i5qB1 GLN 1272 HB3 -0.14 0.01 0.16 -0.04 2.02 2.01 3i5qB1 GLN 1272 HG2 -0.15 -0.14 0.03 -0.04 2.40 2.10 3i5qB1 GLN 1272 HG3 -0.10 0.25 0.02 -0.04 2.39 2.52 3i5qB1 GLN 1272 HE21 -0.05 0.25 0.16 -0.04 6.97 7.29 3i5qB1 GLN 1272 HE22 -0.09 0.24 0.19 -0.04 7.69 7.99 3i5qB1 GLY 1273 H -0.07 0.49 -0.25 -0.55 8.43 8.05 3i5qB1 GLY 1273 HA2 -0.06 0.04 0.46 -0.51 4.01 3.94 3i5qB1 GLY 1273 HA3 -0.05 0.08 0.32 -0.51 4.01 3.85 3i5qB1 ASP 1274 H -0.05 0.44 -0.14 -0.55 8.40 8.10 3i5qB1 ASP 1274 HA -0.05 0.03 0.45 -0.75 4.63 4.30 3i5qB1 ASP 1274 HB2 -0.01 0.10 0.19 -0.04 2.71 2.96 3i5qB1 ASP 1274 HB3 -0.02 -0.08 0.02 -0.04 2.70 2.58 3i5qB1 ILE 1275 H -0.09 0.66 -0.08 -0.55 8.25 8.18 3i5qB1 ILE 1275 HA -0.09 -0.03 0.47 -0.75 4.18 3.78 3i5qB1 ILE 1275 HB -0.20 0.13 0.16 -0.04 1.89 1.94 3i5qB1 ILE 1275 HG12 0.04 -0.09 0.00 -0.04 1.49 1.40 3i5qB1 ILE 1275 HG13 -0.07 0.14 0.07 -0.04 1.21 1.31 3i5qB1 ILE 1275 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 3i5qB1 ILE 1275 HD13 -0.17 -0.02 -0.06 -0.04 0.88 0.59 3i5qB1 LEU 1276 H -0.09 0.63 -0.27 -0.55 8.37 8.08 3i5qB1 LEU 1276 HA -0.02 -0.04 0.27 -0.75 4.35 3.81 3i5qB1 LEU 1276 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 3i5qB1 LEU 1276 HB3 -0.06 0.18 0.18 -0.04 1.64 1.90 3i5qB1 LEU 1276 HG 0.01 -0.08 -0.00 -0.04 1.64 1.52 3i5qB1 LEU 1276 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 3i5qB1 LEU 1276 HD23 -0.05 -0.01 -0.28 -0.04 0.89 0.51 3i5qB1 SER 1277 H -0.06 0.49 -0.26 -0.55 8.46 8.08 3i5qB1 SER 1277 HA -0.02 0.01 0.37 -0.75 4.49 4.09 3i5qB1 SER 1277 HB2 -0.06 0.03 0.10 -0.04 3.95 3.98 3i5qB1 SER 1277 HB3 -0.07 0.12 0.15 -0.04 3.93 4.09 3i5qB1 LEU 1278 H -0.13 0.45 -0.16 -0.55 8.37 7.99 3i5qB1 LEU 1278 HA -0.15 0.00 0.42 -0.75 4.35 3.87 3i5qB1 LEU 1278 HB2 -0.50 0.12 0.18 -0.04 1.64 1.41 3i5qB1 LEU 1278 HB3 -0.92 -0.04 -0.01 -0.04 1.64 0.64 3i5qB1 LEU 1278 HG -0.30 0.15 0.07 -0.04 1.64 1.52 3i5qB1 LEU 1278 HD13 -0.82 -0.03 -0.02 -0.04 0.93 0.02 3i5qB1 LEU 1278 HD23 -0.26 -0.01 -0.02 -0.04 0.89 0.57 3i5qB1 VAL 1279 H 0.03 0.72 -0.08 -0.55 8.24 8.36 3i5qB1 VAL 1279 HA 0.16 -0.03 0.32 -0.75 4.13 3.83 3i5qB1 VAL 1279 HB 0.08 0.11 0.08 -0.04 2.12 2.35 3i5qB1 VAL 1279 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.82 3i5qB1 VAL 1279 HG23 0.21 -0.00 -0.04 -0.04 0.95 1.08 3i5qB1 TYR 1280 H 0.15 0.53 -0.31 -0.55 8.29 8.10 3i5qB1 TYR 1280 HA 0.00 -0.04 0.34 -0.75 4.56 4.11 3i5qB1 TYR 1280 HB2 -0.02 0.03 0.10 -0.04 3.06 3.13 3i5qB1 TYR 1280 HB3 -0.03 0.14 0.14 -0.04 2.98 3.20 3i5qB1 TYR 1280 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.01 3i5qB1 TYR 1280 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 3i5qB1 THR 1281 H 0.09 0.41 -0.15 -0.55 8.28 8.08 3i5qB1 THR 1281 HA -0.09 0.09 0.61 -0.75 4.39 4.25 3i5qB1 THR 1281 HB 0.01 0.06 0.07 -0.04 4.32 4.43 3i5qB1 THR 1281 HG23 0.00 -0.04 0.09 -0.04 1.22 1.23 3i5qB1 ASP 1282 H 0.01 0.34 -0.45 -0.55 8.40 7.76 3i5qB1 ASP 1282 HA 0.03 -0.03 0.39 -0.75 4.63 4.26 3i5qB1 ASP 1282 HB2 0.13 0.16 0.04 -0.04 2.71 3.01 3i5qB1 ASP 1282 HB3 0.06 0.04 0.19 -0.04 2.70 2.94 3i5qB1 ALA 1283 H -0.00 0.19 0.30 -0.55 8.40 8.34 3i5qB1 ALA 1283 HA -0.03 0.14 0.44 -0.75 4.34 4.14 3i5qB1 ALA 1283 HB3 -0.01 0.00 0.14 -0.04 1.41 1.49 3i5qB1 ARG 1284 H 0.00 0.04 -0.37 -0.55 8.46 7.59 3i5qB1 ARG 1284 HA -0.01 0.12 0.59 -0.75 4.34 4.29 3i5qB1 ARG 1284 HB2 -0.01 0.03 -0.06 -0.04 1.90 1.82 3i5qB1 ARG 1284 HB3 -0.02 -0.00 0.10 -0.04 1.80 1.84 3i5qB1 ARG 1284 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 3i5qB1 ARG 1284 HG3 0.00 -0.08 0.01 -0.04 1.67 1.57 3i5qB1 ARG 1284 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.16 3i5qB1 ARG 1284 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 3i5qB1 ILE 1285 H -0.01 0.43 -0.35 -0.55 8.25 7.77 3i5qB1 ILE 1285 HA -0.02 0.12 0.82 -0.75 4.18 4.35 3i5qB1 ILE 1285 HB 0.00 0.22 0.02 -0.04 1.89 2.09 3i5qB1 ILE 1285 HG12 -0.01 0.02 -0.18 -0.04 1.49 1.28 3i5qB1 ILE 1285 HG13 0.02 -0.09 -0.13 -0.04 1.21 0.97 3i5qB1 ILE 1285 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 3i5qB1 ILE 1285 HD13 0.06 0.02 -0.02 -0.04 0.88 0.89 3i5qB1 ASP 1286 H -0.01 0.10 0.15 -0.55 8.40 8.09 3i5qB1 ASP 1286 HA -0.02 0.19 0.56 -0.75 4.63 4.60 3i5qB1 ASP 1286 HB2 -0.02 0.12 0.15 -0.04 2.71 2.93 3i5qB1 ASP 1286 HB3 -0.01 -0.21 0.14 -0.04 2.70 2.58 3i5qB1 SER 1287 H -0.02 0.23 0.20 -0.55 8.46 8.31 3i5qB1 SER 1287 HA -0.04 0.16 0.29 -0.75 4.49 4.15 3i5qB1 SER 1287 HB2 -0.04 0.10 0.16 -0.04 3.95 4.13 3i5qB1 SER 1287 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.94 3i5qB1 ALA 1288 H -0.01 0.04 -0.32 -0.55 8.40 7.57 3i5qB1 ALA 1288 HA 0.00 0.11 0.47 -0.75 4.34 4.17 3i5qB1 ALA 1288 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 3i5qB1 ILE 1289 H -0.00 0.11 -0.07 -0.55 8.25 7.73 3i5qB1 ILE 1289 HA 0.01 0.04 0.47 -0.75 4.18 3.93 3i5qB1 ILE 1289 HB 0.00 0.10 0.13 -0.04 1.89 2.08 3i5qB1 ILE 1289 HG12 -0.01 -0.10 0.11 -0.04 1.49 1.45 3i5qB1 ILE 1289 HG13 -0.01 0.03 0.08 -0.04 1.21 1.27 3i5qB1 ILE 1289 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 3i5qB1 ILE 1289 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 3i5qB1 LYS 1290 H 0.01 0.55 -0.27 -0.55 8.42 8.15 3i5qB1 LYS 1290 HA 0.04 0.01 0.28 -0.75 4.32 3.90 3i5qB1 LYS 1290 HB2 -0.00 0.15 0.08 -0.04 1.87 2.06 3i5qB1 LYS 1290 HB3 0.02 0.00 -0.08 -0.04 1.79 1.69 3i5qB1 LYS 1290 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 3i5qB1 LYS 1290 HG3 -0.02 0.04 -0.43 -0.04 1.46 1.02 3i5qB1 LYS 1290 HD2 -0.10 -0.12 -0.05 -0.04 1.69 1.38 3i5qB1 LYS 1290 HD3 -0.10 0.05 -0.02 -0.04 1.68 1.57 3i5qB1 LYS 1290 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.93 3i5qB1 LYS 1290 HE3 -0.06 0.03 -0.16 -0.04 2.99 2.76 3i5qB1 ASP 1291 H 0.02 0.44 -0.16 -0.55 8.40 8.15 3i5qB1 ASP 1291 HA 0.04 0.01 0.38 -0.75 4.63 4.30 3i5qB1 ASP 1291 HB2 0.02 0.07 0.19 -0.04 2.71 2.94 3i5qB1 ASP 1291 HB3 0.02 0.09 0.14 -0.04 2.70 2.91 3i5qB1 GLU 1292 H 0.02 0.37 -0.23 -0.55 8.60 8.22 3i5qB1 GLU 1292 HA 0.02 -0.01 0.37 -0.75 4.29 3.92 3i5qB1 GLU 1292 HB2 0.02 0.15 0.21 -0.04 2.09 2.43 3i5qB1 GLU 1292 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 3i5qB1 GLU 1292 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 3i5qB1 GLU 1292 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 3i5qB1 LEU 1293 H 0.06 0.69 0.00 -0.55 8.37 8.57 3i5qB1 LEU 1293 HA 0.12 -0.03 0.45 -0.75 4.35 4.15 3i5qB1 LEU 1293 HB2 0.09 0.12 0.13 -0.04 1.64 1.94 3i5qB1 LEU 1293 HB3 0.13 -0.03 -0.04 -0.04 1.64 1.66 3i5qB1 LEU 1293 HG 0.38 -0.02 -0.01 -0.04 1.64 1.95 3i5qB1 LEU 1293 HD13 0.08 0.02 -0.03 -0.04 0.93 0.96 3i5qB1 LEU 1293 HD23 0.10 0.00 -0.12 -0.04 0.89 0.82 3i5qB1 ILE 1294 H 0.05 0.80 -0.10 -0.55 8.25 8.45 3i5qB1 ILE 1294 HA 0.01 -0.01 0.41 -0.75 4.18 3.84 3i5qB1 ILE 1294 HB 0.04 0.17 0.15 -0.04 1.89 2.21 3i5qB1 ILE 1294 HG12 0.06 -0.04 -0.01 -0.04 1.49 1.46 3i5qB1 ILE 1294 HG13 0.07 0.06 -0.00 -0.04 1.21 1.30 3i5qB1 ILE 1294 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 3i5qB1 ILE 1294 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.84 3i5qB1 LYS 1295 H 0.03 0.61 -0.07 -0.55 8.42 8.43 3i5qB1 LYS 1295 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 3i5qB1 LYS 1295 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 3i5qB1 LYS 1295 HB3 0.01 -0.07 0.05 -0.04 1.79 1.73 3i5qB1 LYS 1295 HG2 0.02 0.72 0.19 -0.04 1.46 2.35 3i5qB1 LYS 1295 HG3 0.02 -0.11 -0.03 -0.04 1.46 1.29 3i5qB1 LYS 1295 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3i5qB1 LYS 1295 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3i5qB1 LYS 1295 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3i5qB1 LYS 1295 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 3i5qB1 THR 1296 H 0.03 0.65 -0.11 -0.55 8.28 8.31 3i5qB1 THR 1296 HA 0.02 -0.05 0.35 -0.75 4.39 3.96 3i5qB1 THR 1296 HB 0.09 0.14 0.20 -0.04 4.32 4.71 3i5qB1 THR 1296 HG23 0.10 -0.03 -0.14 -0.04 1.22 1.10 3i5qB1 LEU 1297 H -0.01 0.86 -0.00 -0.55 8.37 8.67 3i5qB1 LEU 1297 HA -0.09 -0.04 0.30 -0.75 4.35 3.77 3i5qB1 LEU 1297 HB2 -0.06 0.06 0.12 -0.04 1.64 1.72 3i5qB1 LEU 1297 HB3 -0.12 0.00 0.03 -0.04 1.64 1.51 3i5qB1 LEU 1297 HG -0.14 0.05 0.06 -0.04 1.64 1.57 3i5qB1 LEU 1297 HD13 -0.19 -0.03 -0.15 -0.04 0.93 0.52 3i5qB1 LEU 1297 HD23 -0.53 -0.03 0.03 -0.04 0.89 0.32 3i5qB1 ASP 1298 H -0.02 0.57 -0.23 -0.55 8.40 8.17 3i5qB1 ASP 1298 HA -0.03 0.10 0.77 -0.75 4.63 4.72 3i5qB1 ASP 1298 HB2 -0.01 0.15 0.08 -0.04 2.71 2.88 3i5qB1 ASP 1298 HB3 -0.02 -0.07 0.04 -0.04 2.70 2.60 3i5qB1 GLY 1299 H -0.01 0.34 -0.18 -0.55 8.43 8.04 3i5qB1 GLY 1299 HA2 -0.01 0.00 0.42 -0.51 4.01 3.91 3i5qB1 GLY 1299 HA3 -0.00 0.01 0.33 -0.51 4.01 3.83 3i5qB1 LYS 1300 H -0.01 0.48 0.10 -0.55 8.42 8.44 3i5qB1 LYS 1300 HA -0.01 0.20 0.90 -0.75 4.32 4.66 3i5qB1 LYS 1300 HB2 0.00 -0.12 0.10 -0.04 1.87 1.80 3i5qB1 LYS 1300 HB3 0.00 0.02 -0.19 -0.04 1.79 1.58 3i5qB1 LYS 1300 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 3i5qB1 LYS 1300 HG3 0.01 -0.01 -0.40 -0.04 1.46 1.01 3i5qB1 LYS 1300 HD2 0.01 0.02 -0.17 -0.04 1.69 1.51 3i5qB1 LYS 1300 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.57 3i5qB1 LYS 1300 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 3i5qB1 LYS 1300 HE3 0.04 -0.03 -0.13 -0.04 2.99 2.83 3i5qB1 ILE 1301 H -0.00 0.14 0.09 -0.55 8.25 7.93 3i5qB1 ILE 1301 HA -0.02 0.21 0.89 -0.75 4.18 4.51 3i5qB1 ILE 1301 HB -0.01 -0.06 0.15 -0.04 1.89 1.93 3i5qB1 ILE 1301 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 3i5qB1 ILE 1301 HG13 -0.02 -0.07 -0.01 -0.04 1.21 1.08 3i5qB1 ILE 1301 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 3i5qB1 ILE 1301 HD13 -0.03 0.08 -0.19 -0.04 0.88 0.70 3i5qB1 LEU 1302 H -0.01 0.22 0.05 -0.55 8.37 8.08 3i5qB1 LEU 1302 HA 0.03 0.08 0.62 -0.75 4.35 4.32 3i5qB1 LEU 1302 HB2 0.03 0.01 -0.01 -0.04 1.64 1.63 3i5qB1 LEU 1302 HB3 0.08 -0.08 0.04 -0.04 1.64 1.64 3i5qB1 LEU 1302 HG 0.02 0.10 -0.09 -0.04 1.64 1.63 3i5qB1 LEU 1302 HD13 0.24 -0.00 -0.12 -0.04 0.93 1.01 3i5qB1 LEU 1302 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 3i5qB1 SER 1303 H 0.03 0.11 0.12 -0.55 8.46 8.17 3i5qB1 SER 1303 HA 0.01 0.15 0.55 -0.75 4.49 4.45 3i5qB1 SER 1303 HB2 0.02 0.00 0.11 -0.04 3.95 4.03 3i5qB1 SER 1303 HB3 0.02 0.13 0.12 -0.04 3.93 4.15 3i5qB1 THR 1304 H 0.01 0.20 0.09 -0.55 8.28 8.03 3i5qB1 THR 1304 HA 0.02 0.11 0.40 -0.75 4.39 4.17 3i5qB1 THR 1304 HB 0.02 0.03 -0.07 -0.04 4.32 4.26 3i5qB1 THR 1304 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 3i5qB1 SER 1305 H 0.02 0.17 -0.13 -0.55 8.46 7.97 3i5qB1 SER 1305 HA 0.02 0.09 0.36 -0.75 4.49 4.21 3i5qB1 SER 1305 HB2 -0.00 0.10 0.18 -0.04 3.95 4.19 3i5qB1 SER 1305 HB3 0.02 -0.04 0.04 -0.04 3.93 3.90 3i5qB1 GLU 1306 H 0.05 0.03 -0.59 -0.55 8.60 7.54 3i5qB1 GLU 1306 HA 0.06 0.09 0.32 -0.75 4.29 4.00 3i5qB1 GLU 1306 HB2 0.05 -0.12 0.08 -0.04 2.09 2.05 3i5qB1 GLU 1306 HB3 0.09 0.13 0.05 -0.04 1.99 2.21 3i5qB1 GLU 1306 HG2 0.12 0.05 -0.12 -0.04 2.34 2.35 3i5qB1 GLU 1306 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 3i5qB1 LEU 1307 H 0.10 0.54 -0.07 -0.55 8.37 8.40 3i5qB1 LEU 1307 HA 0.36 0.04 0.36 -0.75 4.35 4.35 3i5qB1 LEU 1307 HB2 0.06 0.07 0.12 -0.04 1.64 1.85 3i5qB1 LEU 1307 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 3i5qB1 LEU 1307 HG 0.03 0.07 -0.09 -0.04 1.64 1.61 3i5qB1 LEU 1307 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.74 3i5qB1 LEU 1307 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.68 3i5qB1 PHE 1308 H 0.20 0.65 -0.20 -0.55 8.34 8.44 3i5qB1 PHE 1308 HA -0.04 -0.05 0.40 -0.75 4.62 4.18 3i5qB1 PHE 1308 HB2 -0.05 0.02 0.02 -0.04 3.15 3.09 3i5qB1 PHE 1308 HB3 -0.03 0.12 0.11 -0.04 3.06 3.22 3i5qB1 PHE 1308 HD2 -0.18 0.04 -0.11 -0.04 7.28 6.99 3i5qB1 PHE 1308 HE2 -0.58 0.02 -0.08 -0.04 7.38 6.69 3i5qB1 PHE 1308 HZ 0.08 0.02 -0.09 -0.04 7.32 7.29 3i5qB1 ASN 1309 H 0.18 0.62 0.00 -0.55 8.53 8.79 3i5qB1 ASN 1309 HA 0.04 0.03 0.37 -0.75 4.76 4.45 3i5qB1 ASN 1309 HB2 0.07 0.07 0.12 -0.04 2.88 3.09 3i5qB1 ASN 1309 HB3 0.04 -0.00 0.07 -0.04 2.79 2.86 3i5qB1 ASN 1309 HD21 0.06 0.40 0.20 -0.04 7.03 7.64 3i5qB1 ASN 1309 HD22 0.08 -0.00 0.10 -0.04 7.74 7.87 3i5qB1 ASP 1310 H 0.01 0.60 -0.08 -0.55 8.40 8.39 3i5qB1 ASP 1310 HA -0.19 0.17 0.84 -0.75 4.63 4.70 3i5qB1 ASP 1310 HB2 -0.16 0.10 0.03 -0.04 2.71 2.64 3i5qB1 ASP 1310 HB3 -0.43 -0.04 0.06 -0.04 2.70 2.24 3i5qB1 PHE 1311 H 0.03 0.24 -0.21 -0.55 8.34 7.85 3i5qB1 PHE 1311 HA -0.13 0.22 1.00 -0.75 4.62 4.95 3i5qB1 PHE 1311 HB2 -0.05 0.19 0.24 -0.04 3.15 3.48 3i5qB1 PHE 1311 HB3 -0.04 -0.05 -0.02 -0.04 3.06 2.91 3i5qB1 PHE 1311 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 3i5qB1 PHE 1311 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 3i5qB1 PHE 1311 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 3i5qB1 ALA 1312 H 0.01 0.56 0.26 -0.55 8.40 8.69 3i5qB1 ALA 1312 HA -0.11 -0.05 0.29 -0.75 4.34 3.72 3i5qB1 ALA 1312 HB3 -0.28 0.01 0.06 -0.04 1.41 1.16 3i5qB1 VAL 1313 H -0.31 0.62 -0.06 -0.55 8.24 7.94 3i5qB1 VAL 1313 HA -0.25 0.01 0.49 -0.75 4.13 3.62 3i5qB1 VAL 1313 HB -0.18 0.14 0.13 -0.04 2.12 2.17 3i5qB1 VAL 1313 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 3i5qB1 VAL 1313 HG23 -0.46 -0.02 -0.06 -0.04 0.95 0.37 3i5qB1 PRO 1314 HA -0.12 0.03 0.29 -0.51 4.44 4.13 3i5qB1 PRO 1314 HB2 -0.19 0.08 -0.07 -0.04 2.28 2.06 3i5qB1 PRO 1314 HB3 -0.13 -0.03 0.04 -0.04 2.02 1.86 3i5qB1 PRO 1314 HG2 -0.18 0.12 -0.17 -0.04 2.03 1.76 3i5qB1 PRO 1314 HG3 -0.12 0.03 0.03 -0.04 2.03 1.93 3i5qB1 PRO 1314 HD2 -0.18 -0.03 -0.69 -0.04 3.68 2.74 3i5qB1 PRO 1314 HD3 -0.15 0.13 -0.08 -0.04 3.65 3.51 3i5qB1 LEU 1315 H -0.31 0.59 -0.34 -0.55 8.37 7.77 3i5qB1 LEU 1315 HA -0.29 0.14 0.63 -0.75 4.35 4.07 3i5qB1 LEU 1315 HB2 -0.98 0.06 -0.04 -0.04 1.64 0.64 3i5qB1 LEU 1315 HB3 -1.15 -0.06 0.03 -0.04 1.64 0.42 3i5qB1 LEU 1315 HG -0.24 0.03 -0.06 -0.04 1.64 1.33 3i5qB1 LEU 1315 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 3i5qB1 LEU 1315 HD23 -0.15 0.00 -0.08 -0.04 0.89 0.62 3i5qB1 SER 1316 H -0.28 0.42 -0.49 -0.55 8.46 7.56 3i5qB1 SER 1316 HA -0.33 0.06 0.32 -0.75 4.49 3.79 3i5qB1 SER 1316 HB2 -0.19 0.17 -0.01 -0.04 3.95 3.88 3i5qB1 SER 1316 HB3 -0.35 -0.12 0.21 -0.04 3.93 3.63 3i5qB1 TYR 1317 H -0.29 0.37 -0.12 -0.55 8.29 7.70 3i5qB1 TYR 1317 HA -0.23 0.17 0.79 -0.75 4.56 4.54 3i5qB1 TYR 1317 HB2 -0.13 -0.05 0.15 -0.04 3.06 2.99 3i5qB1 TYR 1317 HB3 -0.12 -0.14 0.08 -0.04 2.98 2.76 3i5qB1 TYR 1317 HD2 -0.09 0.01 -0.16 -0.04 7.15 6.86 3i5qB1 TYR 1317 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.74 3i5qB1 HIS 1318 H -0.30 0.42 -0.03 -0.55 8.41 7.95 3i5qB1 HIS 1318 HA -0.16 0.07 0.16 -0.75 4.63 3.94 3i5qB1 HIS 1318 HB2 -0.14 0.00 0.06 -0.04 3.26 3.15 3i5qB1 HIS 1318 HB3 -0.17 0.05 -0.01 -0.04 3.20 3.03 3i5qB1 HIS 1318 HD2 -0.04 0.04 -0.12 -0.04 6.97 6.81 3i5qB1 HIS 1318 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.66 3i5qB1 GLU 1319 H -0.08 0.16 -0.11 -0.55 8.60 8.02 3i5qB1 GLU 1319 HA -0.24 0.10 0.37 -0.75 4.29 3.76 3i5qB1 GLU 1319 HB2 -0.11 -0.01 0.01 -0.04 2.09 1.94 3i5qB1 GLU 1319 HB3 -0.13 0.05 -0.02 -0.04 1.99 1.84 3i5qB1 GLU 1319 HG2 -0.13 0.09 0.02 -0.04 2.34 2.28 3i5qB1 GLU 1319 HG3 -0.18 -0.01 0.01 -0.04 2.34 2.12 3i5qB1 ILE 1320 H -0.05 0.14 -0.34 -0.55 8.25 7.45 3i5qB1 ILE 1320 HA 0.05 0.06 0.39 -0.75 4.18 3.93 3i5qB1 ILE 1320 HB 0.01 0.20 0.10 -0.04 1.89 2.16 3i5qB1 ILE 1320 HG12 -0.06 -0.08 -0.01 -0.04 1.49 1.30 3i5qB1 ILE 1320 HG13 0.00 0.04 -0.03 -0.04 1.21 1.19 3i5qB1 ILE 1320 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3i5qB1 ILE 1320 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 3i5qB1 ALA 1321 H -0.13 0.49 -0.18 -0.55 8.40 8.03 3i5qB1 ALA 1321 HA -0.21 -0.04 0.32 -0.75 4.34 3.66 3i5qB1 ALA 1321 HB3 -0.31 0.06 0.02 -0.04 1.41 1.14 3i5qB1 LEU 1322 H -0.20 0.48 -0.25 -0.55 8.37 7.85 3i5qB1 LEU 1322 HA -0.05 -0.01 0.38 -0.75 4.35 3.92 3i5qB1 LEU 1322 HB2 -0.25 0.15 0.12 -0.04 1.64 1.62 3i5qB1 LEU 1322 HB3 -0.14 -0.00 0.00 -0.04 1.64 1.46 3i5qB1 LEU 1322 HG -0.42 0.14 -0.01 -0.04 1.64 1.32 3i5qB1 LEU 1322 HD13 -1.54 -0.01 -0.07 -0.04 0.93 -0.73 3i5qB1 LEU 1322 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.53 3i5qB1 PHE 1323 H 0.08 0.47 -0.17 -0.55 8.34 8.17 3i5qB1 PHE 1323 HA 0.02 0.04 0.46 -0.75 4.62 4.39 3i5qB1 PHE 1323 HB2 -0.06 0.08 0.11 -0.04 3.15 3.24 3i5qB1 PHE 1323 HB3 -0.05 0.02 0.12 -0.04 3.06 3.11 3i5qB1 PHE 1323 HD2 -0.01 -0.05 0.08 -0.04 7.28 7.26 3i5qB1 PHE 1323 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 3i5qB1 PHE 1323 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 3i5qB1 ILE 1324 H 0.03 0.75 -0.07 -0.55 8.25 8.40 3i5qB1 ILE 1324 HA -0.05 -0.01 0.42 -0.75 4.18 3.79 3i5qB1 ILE 1324 HB 0.03 0.15 0.11 -0.04 1.89 2.14 3i5qB1 ILE 1324 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.33 3i5qB1 ILE 1324 HG13 -0.03 0.15 0.00 -0.04 1.21 1.29 3i5qB1 ILE 1324 HG23 0.08 -0.03 -0.14 -0.04 0.93 0.80 3i5qB1 ILE 1324 HD13 0.03 -0.03 -0.24 -0.04 0.88 0.60 3i5qB1 PHE 1325 H 0.00 0.64 -0.15 -0.55 8.34 8.28 3i5qB1 PHE 1325 HA 0.05 -0.09 0.36 -0.75 4.62 4.19 3i5qB1 PHE 1325 HB2 0.16 0.22 0.16 -0.04 3.15 3.65 3i5qB1 PHE 1325 HB3 0.24 0.01 -0.07 -0.04 3.06 3.20 3i5qB1 PHE 1325 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.08 3i5qB1 PHE 1325 HE2 -0.57 0.00 -0.15 -0.04 7.38 6.62 3i5qB1 PHE 1325 HZ -0.08 -0.01 -0.12 -0.04 7.32 7.07 3i5qB1 LYS 1326 H 0.32 0.51 -0.23 -0.55 8.42 8.46 3i5qB1 LYS 1326 HA 0.25 -0.02 0.33 -0.75 4.32 4.12 3i5qB1 LYS 1326 HB2 0.28 -0.04 0.11 -0.04 1.87 2.18 3i5qB1 LYS 1326 HB3 0.40 0.13 0.22 -0.04 1.79 2.50 3i5qB1 LYS 1326 HG2 0.29 0.01 -0.17 -0.04 1.46 1.54 3i5qB1 LYS 1326 HG3 0.20 -0.09 -0.07 -0.04 1.46 1.46 3i5qB1 LYS 1326 HD2 0.17 -0.10 0.03 -0.04 1.69 1.75 3i5qB1 LYS 1326 HD3 0.18 0.02 0.03 -0.04 1.68 1.87 3i5qB1 LYS 1326 HE2 0.09 0.37 0.19 -0.04 2.99 3.60 3i5qB1 LYS 1326 HE3 0.37 -0.04 0.04 -0.04 2.99 3.31 3i5qB1 ILE 1327 H 0.11 0.61 0.01 -0.55 8.25 8.43 3i5qB1 ILE 1327 HA 0.05 0.01 0.45 -0.75 4.18 3.94 3i5qB1 ILE 1327 HB -0.11 0.10 0.16 -0.04 1.89 2.01 3i5qB1 ILE 1327 HG12 -0.46 0.01 -0.02 -0.04 1.49 0.98 3i5qB1 ILE 1327 HG13 -0.12 -0.10 0.00 -0.04 1.21 0.96 3i5qB1 ILE 1327 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 3i5qB1 ILE 1327 HD13 0.07 0.03 0.00 -0.04 0.88 0.94 3i5qB1 ALA 1328 H 0.11 0.61 -0.31 -0.55 8.40 8.27 3i5qB1 ALA 1328 HA 0.05 0.06 0.56 -0.75 4.34 4.25 3i5qB1 ALA 1328 HB3 0.09 -0.06 0.10 -0.04 1.41 1.51 3i5qB1 ASP 1329 H 0.11 0.51 -0.48 -0.55 8.40 7.99 3i5qB1 ASP 1329 HA 0.07 0.07 0.30 -0.75 4.63 4.31 3i5qB1 ASP 1329 HB2 0.04 0.02 -0.11 -0.04 2.71 2.61 3i5qB1 ASP 1329 HB3 0.02 0.04 0.19 -0.04 2.70 2.90 3i5qB1 PHE 1330 H 0.22 0.48 -0.18 -0.55 8.34 8.30 3i5qB1 PHE 1330 HA -0.13 0.04 0.68 -0.75 4.62 4.46 3i5qB1 PHE 1330 HB2 -0.06 0.02 0.04 -0.04 3.15 3.11 3i5qB1 PHE 1330 HB3 -0.18 -0.00 0.03 -0.04 3.06 2.87 3i5qB1 PHE 1330 HD2 -0.59 0.07 -0.08 -0.04 7.28 6.65 3i5qB1 PHE 1330 HE2 -0.33 0.03 -0.02 -0.04 7.38 7.02 3i5qB1 PHE 1330 HZ -0.19 -0.00 0.01 -0.04 7.32 7.10 3i5qB1 ARG 1331 H -0.84 0.03 0.15 -0.55 8.46 7.26 3i5qB1 ARG 1331 HA -0.25 0.29 0.90 -0.75 4.34 4.52 3i5qB1 ARG 1331 HB2 -0.57 -0.01 -0.01 -0.04 1.90 1.26 3i5qB1 ARG 1331 HB3 -1.12 -0.03 0.06 -0.04 1.80 0.66 3i5qB1 ARG 1331 HG2 -0.82 -0.00 -0.23 -0.04 1.67 0.57 3i5qB1 ARG 1331 HG3 -0.41 0.17 -0.44 -0.04 1.67 0.95 3i5qB1 ARG 1331 HD2 -0.56 -0.02 -0.03 -0.04 3.22 2.57 3i5qB1 ARG 1331 HD3 -1.62 -0.05 -0.04 -0.04 3.22 1.47 3i5qB1 ASP 1332 H -1.29 0.03 0.06 -0.55 8.40 6.65 3i5qB1 ASP 1332 HA -0.21 0.05 0.35 -0.75 4.63 4.07 3i5qB1 ASP 1332 HB2 -0.52 0.08 0.15 -0.04 2.71 2.38 3i5qB1 ASP 1332 HB3 -0.37 -0.00 0.13 -0.04 2.70 2.42 3i5qB1 HIS 1333 H 0.11 0.14 0.25 -0.55 8.41 8.38 3i5qB1 HIS 1333 HA 0.11 0.21 0.36 -0.75 4.63 4.55 3i5qB1 HIS 1333 HB2 0.09 0.09 0.20 -0.04 3.26 3.59 3i5qB1 HIS 1333 HB3 0.05 -0.07 0.16 -0.04 3.20 3.31 3i5qB1 HIS 1333 HD2 0.07 -0.01 -0.12 -0.04 6.97 6.86 3i5qB1 HIS 1333 HE1 0.06 -0.01 0.01 -0.04 7.75 7.77 3i5qB1 GLU 1334 H 0.13 0.10 -0.04 -0.55 8.60 8.24 3i5qB1 GLU 1334 HA 0.08 0.10 0.36 -0.75 4.29 4.08 3i5qB1 GLU 1334 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 3i5qB1 GLU 1334 HB3 0.08 0.07 -0.02 -0.04 1.99 2.08 3i5qB1 GLU 1334 HG2 0.13 -0.08 0.08 -0.04 2.34 2.42 3i5qB1 GLU 1334 HG3 0.08 0.06 0.03 -0.04 2.34 2.46 3i5qB1 VAL 1335 H 0.08 0.08 -0.28 -0.55 8.24 7.57 3i5qB1 VAL 1335 HA 0.14 0.08 0.32 -0.75 4.13 3.92 3i5qB1 VAL 1335 HB 0.24 0.07 0.00 -0.04 2.12 2.40 3i5qB1 VAL 1335 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 3i5qB1 VAL 1335 HG23 0.16 -0.01 -0.01 -0.04 0.95 1.05 3i5qB1 ILE 1336 H 0.09 0.36 -0.36 -0.55 8.25 7.79 3i5qB1 ILE 1336 HA 0.34 0.03 0.35 -0.75 4.18 4.15 3i5qB1 ILE 1336 HB 0.12 0.08 0.12 -0.04 1.89 2.17 3i5qB1 ILE 1336 HG12 0.13 -0.06 -0.14 -0.04 1.49 1.38 3i5qB1 ILE 1336 HG13 0.01 -0.02 -0.12 -0.04 1.21 1.04 3i5qB1 ILE 1336 HG23 0.47 0.05 -0.06 -0.04 0.93 1.34 3i5qB1 ILE 1336 HD13 0.11 0.02 -0.47 -0.04 0.88 0.50 3i5qB1 MET 1337 H 0.03 0.67 0.05 -0.55 8.47 8.66 3i5qB1 MET 1337 HA 0.36 0.04 0.42 -0.75 4.52 4.59 3i5qB1 MET 1337 HB2 -0.00 0.04 0.06 -0.04 2.15 2.20 3i5qB1 MET 1337 HB3 0.06 -0.03 0.04 -0.04 2.03 2.06 3i5qB1 MET 1337 HG2 -0.63 0.21 0.09 -0.04 2.63 2.26 3i5qB1 MET 1337 HG3 -0.32 -0.05 -0.02 -0.04 2.56 2.13 3i5qB1 MET 1337 HE3 -0.06 -0.02 -0.10 -0.04 2.10 1.88 3i5qB1 ALA 1338 H 0.14 0.47 -0.37 -0.55 8.40 8.10 3i5qB1 ALA 1338 HA 0.12 0.03 0.49 -0.75 4.34 4.22 3i5qB1 ALA 1338 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 3i5qB1 LYS 1339 H 0.21 0.47 -0.22 -0.55 8.42 8.32 3i5qB1 LYS 1339 HA -0.00 0.03 0.54 -0.75 4.32 4.13 3i5qB1 LYS 1339 HB2 0.29 0.03 0.08 -0.04 1.87 2.23 3i5qB1 LYS 1339 HB3 0.15 0.17 0.13 -0.04 1.79 2.21 3i5qB1 LYS 1339 HG2 -0.12 -0.04 -0.10 -0.04 1.46 1.16 3i5qB1 LYS 1339 HG3 -0.20 -0.03 -0.21 -0.04 1.46 0.99 3i5qB1 LYS 1339 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.57 3i5qB1 LYS 1339 HD3 -0.14 -0.06 0.06 -0.04 1.68 1.49 3i5qB1 LYS 1339 HE2 0.13 0.02 -0.02 -0.04 2.99 3.08 3i5qB1 LYS 1339 HE3 0.16 -0.01 -0.06 -0.04 2.99 3.03 3i5qB1 TRP 1340 H 0.30 0.52 -0.09 -0.55 7.97 8.15 3i5qB1 TRP 1340 HA -0.01 0.01 0.40 -0.75 4.62 4.26 3i5qB1 TRP 1340 HB2 0.13 0.08 0.16 -0.04 3.23 3.56 3i5qB1 TRP 1340 HB3 0.28 -0.05 -0.03 -0.04 3.23 3.39 3i5qB1 TRP 1340 HD1 0.12 0.03 -0.23 -0.04 7.22 7.09 3i5qB1 TRP 1340 HE1 0.20 0.41 0.06 -0.04 10.20 10.83 3i5qB1 TRP 1340 HE3 -0.21 -0.05 0.01 -0.04 7.59 7.30 3i5qB1 TRP 1340 HZ2 0.41 0.13 -0.02 -0.04 7.44 7.92 3i5qB1 TRP 1340 HZ3 -0.09 -0.02 -0.04 -0.04 7.13 6.94 3i5qB1 TRP 1340 HH2 0.29 -0.01 -0.08 -0.04 7.19 7.35 3i5qB1 ASP 1341 H 0.24 0.39 -0.49 -0.55 8.40 8.00 3i5qB1 ASP 1341 HA 0.32 -0.01 0.32 -0.75 4.63 4.51 3i5qB1 ASP 1341 HB2 0.15 0.07 0.13 -0.04 2.71 3.02 3i5qB1 ASP 1341 HB3 0.10 0.18 0.16 -0.04 2.70 3.10 3i5qB1 GLU 1342 H -0.03 0.45 -0.16 -0.55 8.60 8.31 3i5qB1 GLU 1342 HA -0.08 0.01 0.41 -0.75 4.29 3.88 3i5qB1 GLU 1342 HB2 -0.53 0.15 0.17 -0.04 2.09 1.83 3i5qB1 GLU 1342 HB3 -1.06 -0.03 -0.01 -0.04 1.99 0.85 3i5qB1 GLU 1342 HG2 -0.09 -0.03 0.04 -0.04 2.34 2.21 3i5qB1 GLU 1342 HG3 -0.07 0.16 0.09 -0.04 2.34 2.47 3i5qB1 LEU 1343 H -0.18 0.46 -0.32 -0.55 8.37 7.79 3i5qB1 LEU 1343 HA 0.04 -0.02 0.44 -0.75 4.35 4.06 3i5qB1 LEU 1343 HB2 -0.22 -0.00 0.08 -0.04 1.64 1.46 3i5qB1 LEU 1343 HB3 -0.28 0.24 0.18 -0.04 1.64 1.74 3i5qB1 LEU 1343 HG -0.33 0.01 -0.17 -0.04 1.64 1.11 3i5qB1 LEU 1343 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.78 3i5qB1 LEU 1343 HD23 -0.30 -0.00 -0.06 -0.04 0.89 0.48 3i5qB1 PHE 1344 H 0.00 0.55 -0.07 -0.55 8.34 8.27 3i5qB1 PHE 1344 HA -0.28 -0.01 0.32 -0.75 4.62 3.90 3i5qB1 PHE 1344 HB2 -0.15 0.11 0.15 -0.04 3.15 3.22 3i5qB1 PHE 1344 HB3 -0.86 -0.04 0.01 -0.04 3.06 2.13 3i5qB1 PHE 1344 HD2 -0.51 0.05 -0.07 -0.04 7.28 6.71 3i5qB1 PHE 1344 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 3i5qB1 PHE 1344 HZ -0.10 -0.03 -0.06 -0.04 7.32 7.09 3i5qB1 GLN 1345 H 0.12 0.57 -0.16 -0.55 8.47 8.46 3i5qB1 GLN 1345 HA 0.25 0.01 0.36 -0.75 4.36 4.22 3i5qB1 GLN 1345 HB2 0.09 0.08 0.12 -0.04 2.15 2.40 3i5qB1 GLN 1345 HB3 0.11 -0.02 0.01 -0.04 2.02 2.08 3i5qB1 GLN 1345 HG2 0.15 -0.03 0.01 -0.04 2.40 2.49 3i5qB1 GLN 1345 HG3 0.17 -0.01 0.02 -0.04 2.39 2.53 3i5qB1 GLN 1345 HE21 0.08 -0.03 -0.05 -0.04 6.97 6.93 3i5qB1 GLN 1345 HE22 0.11 -0.02 -0.03 -0.04 7.69 7.71 3i5qB1 SER 1346 H 0.10 0.57 -0.15 -0.55 8.46 8.44 3i5qB1 SER 1346 HA 0.11 0.04 0.56 -0.75 4.49 4.45 3i5qB1 SER 1346 HB2 0.11 -0.04 0.10 -0.04 3.95 4.07 3i5qB1 SER 1346 HB3 0.19 0.02 0.16 -0.04 3.93 4.26 3i5qB1 LEU 1347 H 0.11 0.48 -0.17 -0.55 8.37 8.25 3i5qB1 LEU 1347 HA 0.18 0.01 0.49 -0.75 4.35 4.27 3i5qB1 LEU 1347 HB2 0.14 0.17 0.19 -0.04 1.64 2.10 3i5qB1 LEU 1347 HB3 0.29 -0.06 -0.00 -0.04 1.64 1.82 3i5qB1 LEU 1347 HG 0.00 0.08 0.05 -0.04 1.64 1.73 3i5qB1 LEU 1347 HD13 -0.16 -0.03 -0.05 -0.04 0.93 0.65 3i5qB1 LEU 1347 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 3i5qB1 ARG 1348 H 0.37 0.57 -0.04 -0.55 8.46 8.80 3i5qB1 ARG 1348 HA 0.25 -0.02 0.40 -0.75 4.34 4.21 3i5qB1 ARG 1348 HB2 0.46 0.04 0.13 -0.04 1.90 2.49 3i5qB1 ARG 1348 HB3 0.20 0.08 0.02 -0.04 1.80 2.06 3i5qB1 ARG 1348 HG2 0.06 0.00 0.04 -0.04 1.67 1.73 3i5qB1 ARG 1348 HG3 0.02 -0.03 0.01 -0.04 1.67 1.62 3i5qB1 ARG 1348 HD2 0.08 0.00 -0.04 -0.04 3.22 3.23 3i5qB1 ARG 1348 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3i5qB1 MET 1349 H 0.16 0.34 -0.47 -0.55 8.47 7.95 3i5qB1 MET 1349 HA 0.07 -0.00 0.31 -0.75 4.52 4.14 3i5qB1 MET 1349 HB2 0.09 0.22 0.20 -0.04 2.15 2.62 3i5qB1 MET 1349 HB3 0.06 -0.07 0.03 -0.04 2.03 2.00 3i5qB1 MET 1349 HG2 0.09 0.22 0.11 -0.04 2.63 3.01 3i5qB1 MET 1349 HG3 0.07 -0.07 0.04 -0.04 2.56 2.56 3i5qB1 MET 1349 HE3 0.03 -0.01 0.05 -0.04 2.10 2.13 3i5qB1 GLU 1350 H 0.15 0.36 -0.29 -0.55 8.60 8.27 3i5qB1 GLU 1350 HA 0.06 0.11 0.67 -0.75 4.29 4.38 3i5qB1 GLU 1350 HB2 0.09 -0.09 0.13 -0.04 2.09 2.17 3i5qB1 GLU 1350 HB3 0.09 -0.01 0.06 -0.04 1.99 2.08 3i5qB1 GLU 1350 HG2 0.19 0.23 0.18 -0.04 2.34 2.90 3i5qB1 GLU 1350 HG3 0.23 -0.05 -0.17 -0.04 2.34 2.31 3i5qB1 PHE 1351 H 0.15 0.37 -0.31 -0.55 8.34 7.99 3i5qB1 PHE 1351 HA -0.09 -0.03 0.53 -0.75 4.62 4.28 3i5qB1 PHE 1351 HB2 -0.92 0.00 0.04 -0.04 3.15 2.23 3i5qB1 PHE 1351 HB3 -0.45 0.17 0.12 -0.04 3.06 2.86 3i5qB1 PHE 1351 HD2 -0.37 0.02 -0.02 -0.04 7.28 6.86 3i5qB1 PHE 1351 HE2 -0.15 0.08 -0.16 -0.04 7.38 7.11 3i5qB1 PHE 1351 HZ -0.09 -0.14 -0.14 -0.04 7.32 6.90 3i5qB1 ASN 1352 H -0.24 0.11 0.15 -0.55 8.53 8.00 3i5qB1 ASN 1352 HA -0.40 0.21 0.86 -0.75 4.76 4.68 3i5qB1 ASN 1352 HB2 -0.12 0.08 0.12 -0.04 2.88 2.92 3i5qB1 ASN 1352 HB3 -0.19 -0.13 0.17 -0.04 2.79 2.60 3i5qB1 ASN 1352 HD21 -0.08 0.01 -0.02 -0.04 7.03 6.91 3i5qB1 ASN 1352 HD22 -0.08 -0.08 -0.00 -0.04 7.74 7.54 3i5qB1 ASN 1353 H -0.55 0.32 0.05 -0.55 8.53 7.80 3i5qB1 ASN 1353 HA -0.65 0.03 0.72 -0.75 4.76 4.10 3i5qB1 ASN 1353 HB2 -0.52 0.11 0.01 -0.04 2.88 2.44 3i5qB1 ASN 1353 HB3 -0.22 0.02 0.20 -0.04 2.79 2.75 3i5qB1 ASN 1353 HD21 0.17 0.25 0.15 -0.04 7.03 7.56 3i5qB1 ASN 1353 HD22 0.28 -0.01 0.00 -0.04 7.74 7.96 3i5qB1 THR 1354 H -0.14 0.17 0.23 -0.55 8.28 7.99 3i5qB1 THR 1354 HA -0.08 0.25 0.69 -0.75 4.39 4.50 3i5qB1 THR 1354 HB -0.03 0.03 0.09 -0.04 4.32 4.37 3i5qB1 THR 1354 HG23 -0.08 0.03 -0.09 -0.04 1.22 1.04 3i5qB1 GLY 1355 H 0.02 0.09 0.00 -0.55 8.43 7.99 3i5qB1 GLY 1355 HA2 0.09 0.05 0.29 -0.51 4.01 3.93 3i5qB1 GLY 1355 HA3 0.03 0.18 0.65 -0.51 4.01 4.36 3i5qB1 LYS 1356 H 0.05 -0.04 -0.24 -0.55 8.42 7.64 3i5qB1 LYS 1356 HA 0.08 0.17 0.62 -0.75 4.32 4.43 3i5qB1 LYS 1356 HB2 0.02 -0.00 0.15 -0.04 1.87 2.00 3i5qB1 LYS 1356 HB3 0.01 -0.20 0.03 -0.04 1.79 1.59 3i5qB1 LYS 1356 HG2 0.02 0.04 0.06 -0.04 1.46 1.54 3i5qB1 LYS 1356 HG3 0.01 0.11 -0.02 -0.04 1.46 1.53 3i5qB1 LYS 1356 HD2 0.01 -0.09 0.04 -0.04 1.69 1.61 3i5qB1 LYS 1356 HD3 0.00 0.06 0.03 -0.04 1.68 1.74 3i5qB1 LYS 1356 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 3i5qB1 LYS 1356 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 3i5qB1 LYS 1357 H -0.02 0.22 0.20 -0.55 8.42 8.27 3i5qB1 LYS 1357 HA -0.99 0.13 0.35 -0.75 4.32 3.05 3i5qB1 LYS 1357 HB2 -0.11 0.06 0.18 -0.04 1.87 1.96 3i5qB1 LYS 1357 HB3 -0.11 -0.01 0.07 -0.04 1.79 1.70 3i5qB1 LYS 1357 HG2 -0.30 -0.02 0.06 -0.04 1.46 1.17 3i5qB1 LYS 1357 HG3 -0.40 0.06 0.06 -0.04 1.46 1.13 3i5qB1 LYS 1357 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3i5qB1 LYS 1357 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 3i5qB1 LYS 1357 HE2 0.03 0.05 0.01 -0.04 2.99 3.04 3i5qB1 LYS 1357 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 3i5qB1 GLU 1358 H -0.04 0.08 -0.14 -0.55 8.60 7.95 3i5qB1 GLU 1358 HA -0.03 0.11 0.45 -0.75 4.29 4.07 3i5qB1 GLU 1358 HB2 0.01 0.07 -0.02 -0.04 2.09 2.10 3i5qB1 GLU 1358 HB3 -0.01 0.06 0.08 -0.04 1.99 2.09 3i5qB1 GLU 1358 HG2 0.00 -0.22 0.05 -0.04 2.34 2.13 3i5qB1 GLU 1358 HG3 0.00 0.10 0.02 -0.04 2.34 2.43 3i5qB1 ASP 1359 H 0.03 0.04 -0.15 -0.55 8.40 7.78 3i5qB1 ASP 1359 HA 0.11 0.06 0.48 -0.75 4.63 4.52 3i5qB1 ASP 1359 HB2 0.07 -0.06 0.20 -0.04 2.71 2.87 3i5qB1 ASP 1359 HB3 0.11 0.23 0.15 -0.04 2.70 3.14 3i5qB1 SER 1360 H 0.07 0.46 -0.24 -0.55 8.46 8.21 3i5qB1 SER 1360 HA 0.19 0.04 0.40 -0.75 4.49 4.36 3i5qB1 SER 1360 HB2 -0.13 0.13 0.17 -0.04 3.95 4.08 3i5qB1 SER 1360 HB3 0.10 0.02 0.01 -0.04 3.93 4.02 3i5qB1 MET 1361 H -0.02 0.56 -0.01 -0.55 8.47 8.45 3i5qB1 MET 1361 HA -0.00 0.01 0.42 -0.75 4.52 4.20 3i5qB1 MET 1361 HB2 -0.01 0.07 0.27 -0.04 2.15 2.44 3i5qB1 MET 1361 HB3 -0.00 -0.04 -0.01 -0.04 2.03 1.94 3i5qB1 MET 1361 HG2 -0.02 -0.02 0.06 -0.04 2.63 2.61 3i5qB1 MET 1361 HG3 -0.06 0.11 0.11 -0.04 2.56 2.68 3i5qB1 MET 1361 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 3i5qB1 ASN 1362 H 0.05 0.75 0.04 -0.55 8.53 8.82 3i5qB1 ASN 1362 HA 0.02 -0.02 0.48 -0.75 4.76 4.50 3i5qB1 ASN 1362 HB2 0.11 0.07 0.19 -0.04 2.88 3.21 3i5qB1 ASN 1362 HB3 0.07 -0.02 0.06 -0.04 2.79 2.86 3i5qB1 ASN 1362 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 3i5qB1 ASN 1362 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 3i5qB1 PHE 1363 H 0.21 0.66 -0.08 -0.55 8.34 8.57 3i5qB1 PHE 1363 HA -0.05 -0.02 0.41 -0.75 4.62 4.20 3i5qB1 PHE 1363 HB2 -0.14 -0.01 0.12 -0.04 3.15 3.08 3i5qB1 PHE 1363 HB3 -0.47 0.13 0.14 -0.04 3.06 2.82 3i5qB1 PHE 1363 HD2 -0.42 0.00 -0.06 -0.04 7.28 6.76 3i5qB1 PHE 1363 HE2 -0.27 0.06 -0.13 -0.04 7.38 7.01 3i5qB1 PHE 1363 HZ 0.14 -0.00 -0.16 -0.04 7.32 7.25 3i5qB1 ILE 1364 H -0.06 0.66 -0.10 -0.55 8.25 8.20 3i5qB1 ILE 1364 HA -0.44 -0.01 0.43 -0.75 4.18 3.41 3i5qB1 ILE 1364 HB -0.02 0.11 0.21 -0.04 1.89 2.14 3i5qB1 ILE 1364 HG12 -0.07 -0.08 0.01 -0.04 1.49 1.31 3i5qB1 ILE 1364 HG13 -0.06 0.19 0.07 -0.04 1.21 1.36 3i5qB1 ILE 1364 HG23 0.11 -0.03 -0.08 -0.04 0.93 0.88 3i5qB1 ILE 1364 HD13 0.06 -0.05 -0.09 -0.04 0.88 0.77 3i5qB1 ASN 1365 H -0.06 0.76 -0.02 -0.55 8.53 8.65 3i5qB1 ASN 1365 HA -0.05 -0.02 0.49 -0.75 4.76 4.42 3i5qB1 ASN 1365 HB2 -0.02 0.15 0.27 -0.04 2.88 3.24 3i5qB1 ASN 1365 HB3 -0.03 -0.06 -0.00 -0.04 2.79 2.66 3i5qB1 ASN 1365 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 3i5qB1 ASN 1365 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 3i5qB1 LEU 1366 H -0.09 0.74 0.05 -0.55 8.37 8.52 3i5qB1 LEU 1366 HA -0.06 -0.01 0.37 -0.75 4.35 3.89 3i5qB1 LEU 1366 HB2 -0.02 -0.04 0.09 -0.04 1.64 1.63 3i5qB1 LEU 1366 HB3 -0.02 0.13 0.15 -0.04 1.64 1.86 3i5qB1 LEU 1366 HG -0.15 0.07 -0.07 -0.04 1.64 1.45 3i5qB1 LEU 1366 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3i5qB1 LEU 1366 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.96 3i5qB1 LEU 1367 H -0.38 0.67 -0.14 -0.55 8.37 7.98 3i5qB1 LEU 1367 HA -0.21 -0.02 0.41 -0.75 4.35 3.78 3i5qB1 LEU 1367 HB2 -0.87 0.03 0.10 -0.04 1.64 0.86 3i5qB1 LEU 1367 HB3 -0.54 0.15 0.16 -0.04 1.64 1.37 3i5qB1 LEU 1367 HG -0.10 -0.02 -0.23 -0.04 1.64 1.25 3i5qB1 LEU 1367 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.83 3i5qB1 LEU 1367 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 3i5qB1 SER 1368 H -0.13 0.58 -0.21 -0.55 8.46 8.15 3i5qB1 SER 1368 HA -0.04 -0.03 0.47 -0.75 4.49 4.14 3i5qB1 SER 1368 HB2 -0.05 0.10 0.22 -0.04 3.95 4.18 3i5qB1 SER 1368 HB3 -0.04 -0.09 0.04 -0.04 3.93 3.81 3i5qB1 ASN 1369 H -0.07 0.72 0.01 -0.55 8.53 8.65 3i5qB1 ASN 1369 HA -0.05 -0.01 0.36 -0.75 4.76 4.31 3i5qB1 ASN 1369 HB2 -0.05 0.11 0.17 -0.04 2.88 3.07 3i5qB1 ASN 1369 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.69 3i5qB1 ASN 1369 HD21 -0.02 -0.06 -0.07 -0.04 7.03 6.84 3i5qB1 ASN 1369 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.59 3i5qB1 VAL 1370 H -0.07 0.63 -0.19 -0.55 8.24 8.06 3i5qB1 VAL 1370 HA -0.06 -0.01 0.37 -0.75 4.13 3.67 3i5qB1 VAL 1370 HB -0.09 0.17 0.17 -0.04 2.12 2.33 3i5qB1 VAL 1370 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 3i5qB1 VAL 1370 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 3i5qB1 LEU 1371 H -0.05 0.56 -0.12 -0.55 8.37 8.22 3i5qB1 LEU 1371 HA 0.09 -0.01 0.45 -0.75 4.35 4.13 3i5qB1 LEU 1371 HB2 -0.04 0.10 0.10 -0.04 1.64 1.75 3i5qB1 LEU 1371 HB3 0.03 -0.09 0.02 -0.04 1.64 1.57 3i5qB1 LEU 1371 HG -0.03 0.20 0.10 -0.04 1.64 1.87 3i5qB1 LEU 1371 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.93 3i5qB1 LEU 1371 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 3i5qB1 ILE 1372 H -0.05 0.69 -0.12 -0.55 8.25 8.22 3i5qB1 ILE 1372 HA -0.06 0.02 0.47 -0.75 4.18 3.85 3i5qB1 ILE 1372 HB -0.05 0.09 0.15 -0.04 1.89 2.04 3i5qB1 ILE 1372 HG12 -0.05 0.03 -0.01 -0.04 1.49 1.42 3i5qB1 ILE 1372 HG13 -0.06 0.10 0.04 -0.04 1.21 1.25 3i5qB1 ILE 1372 HG23 -0.05 -0.00 -0.23 -0.04 0.93 0.61 3i5qB1 ILE 1372 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 3i5qB1 LYS 1373 H -0.06 0.61 -0.12 -0.55 8.42 8.30 3i5qB1 LYS 1373 HA -0.09 0.05 0.36 -0.75 4.32 3.88 3i5qB1 LYS 1373 HB2 -0.07 0.05 0.11 -0.04 1.87 1.92 3i5qB1 LYS 1373 HB3 -0.08 0.07 0.16 -0.04 1.79 1.90 3i5qB1 LYS 1373 HG2 -0.11 -0.03 -0.21 -0.04 1.46 1.07 3i5qB1 LYS 1373 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.34 3i5qB1 LYS 1373 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 3i5qB1 LYS 1373 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 3i5qB1 LYS 1373 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.82 3i5qB1 LYS 1373 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 3i5qB1 ILE 1374 H -0.06 0.52 -0.06 -0.55 8.25 8.10 3i5qB1 ILE 1374 HA -0.16 0.02 0.41 -0.75 4.18 3.68 3i5qB1 ILE 1374 HB -0.11 -0.04 0.11 -0.04 1.89 1.81 3i5qB1 ILE 1374 HG12 -0.29 -0.04 -0.03 -0.04 1.49 1.10 3i5qB1 ILE 1374 HG13 0.12 0.02 -0.27 -0.04 1.21 1.04 3i5qB1 ILE 1374 HG23 0.15 0.12 0.16 -0.04 0.93 1.31 3i5qB1 ILE 1374 HD13 -0.18 -0.02 0.02 -0.04 0.88 0.66 3i5qB1 GLY 1375 H -0.06 0.62 -0.25 -0.55 8.43 8.20 3i5qB1 GLY 1375 HA2 -0.75 -0.08 0.30 -0.51 4.01 2.97 3i5qB1 GLY 1375 HA3 -0.48 0.10 0.31 -0.51 4.01 3.44 3i5qB1 LYS 1376 H -0.17 0.65 -0.08 -0.55 8.42 8.27 3i5qB1 LYS 1376 HA -0.15 0.23 0.61 -0.75 4.32 4.25 3i5qB1 LYS 1376 HB2 -0.13 0.12 0.21 -0.04 1.87 2.03 3i5qB1 LYS 1376 HB3 -0.11 -0.11 0.01 -0.04 1.79 1.54 3i5qB1 LYS 1376 HG2 -0.09 0.03 0.10 -0.04 1.46 1.47 3i5qB1 LYS 1376 HG3 -0.09 0.13 0.15 -0.04 1.46 1.61 3i5qB1 LYS 1376 HD2 -0.07 -0.06 -0.03 -0.04 1.69 1.49 3i5qB1 LYS 1376 HD3 -0.07 -0.08 0.01 -0.04 1.68 1.50 3i5qB1 LYS 1376 HE2 -0.05 0.05 -0.03 -0.04 2.99 2.92 3i5qB1 LYS 1376 HE3 -0.04 -0.10 -0.02 -0.04 2.99 2.79 3i5qB1 ASN 1377 H -0.23 0.37 -0.38 -0.55 8.53 7.74 3i5qB1 ASN 1377 HA -0.22 0.07 0.59 -0.75 4.76 4.45 3i5qB1 ASN 1377 HB2 -0.42 0.15 0.17 -0.04 2.88 2.74 3i5qB1 ASN 1377 HB3 -0.89 -0.09 -0.00 -0.04 2.79 1.76 3i5qB1 ASN 1377 HD21 -0.19 -0.05 -0.02 -0.04 7.03 6.74 3i5qB1 ASN 1377 HD22 -0.41 -0.02 -0.01 -0.04 7.74 7.26 3i5qB1 VAL 1378 H -0.25 0.31 -0.08 -0.55 8.24 7.67 3i5qB1 VAL 1378 HA -0.01 0.21 1.01 -0.75 4.13 4.58 3i5qB1 VAL 1378 HB 0.18 -0.12 0.01 -0.04 2.12 2.14 3i5qB1 VAL 1378 HG13 -0.08 0.03 -0.20 -0.04 0.97 0.68 3i5qB1 VAL 1378 HG23 0.16 0.04 -0.29 -0.04 0.95 0.82 3i5qB1 GLN 1379 H -0.28 0.68 0.06 -0.55 8.47 8.39 3i5qB1 GLN 1379 HA -0.12 0.02 0.37 -0.75 4.36 3.87 3i5qB1 GLN 1379 HB2 0.01 -0.14 -0.03 -0.04 2.15 1.95 3i5qB1 GLN 1379 HB3 -0.62 0.00 0.07 -0.04 2.02 1.42 3i5qB1 GLN 1379 HG2 -0.13 0.20 -0.07 -0.04 2.40 2.35 3i5qB1 GLN 1379 HG3 -0.16 0.08 0.12 -0.04 2.39 2.38 3i5qB1 GLN 1379 HE21 -0.02 -0.09 -0.06 -0.04 6.97 6.76 3i5qB1 GLN 1379 HE22 -0.06 0.13 0.00 -0.04 7.69 7.72 3i5qB1 ASP 1380 H -0.01 0.19 -0.36 -0.55 8.40 7.67 3i5qB1 ASP 1380 HA 0.06 0.04 0.35 -0.75 4.63 4.33 3i5qB1 ASP 1380 HB2 0.05 -0.05 0.12 -0.04 2.71 2.79 3i5qB1 ASP 1380 HB3 0.01 0.03 0.05 -0.04 2.70 2.76 3i5qB1 SER 1381 H 0.13 0.51 -0.77 -0.55 8.46 7.78 3i5qB1 SER 1381 HA 0.14 0.13 0.96 -0.75 4.49 4.97 3i5qB1 SER 1381 HB2 0.19 0.09 -0.00 -0.04 3.95 4.18 3i5qB1 SER 1381 HB3 0.22 0.23 0.15 -0.04 3.93 4.48 3i5qB1 GLU 1382 H 0.04 0.20 0.11 -0.55 8.60 8.40 3i5qB1 GLU 1382 HA 0.07 0.24 0.43 -0.75 4.29 4.28 3i5qB1 GLU 1382 HB2 -0.27 0.01 0.04 -0.04 2.09 1.83 3i5qB1 GLU 1382 HB3 -0.14 -0.04 0.09 -0.04 1.99 1.86 3i5qB1 GLU 1382 HG2 0.03 0.10 -0.09 -0.04 2.34 2.34 3i5qB1 GLU 1382 HG3 -0.02 0.04 -0.00 -0.04 2.34 2.33 3i5qB1 PHE 1383 H 0.20 0.03 -0.19 -0.55 8.34 7.83 3i5qB1 PHE 1383 HA 0.14 0.16 0.76 -0.75 4.62 4.93 3i5qB1 PHE 1383 HB2 0.11 0.02 0.03 -0.04 3.15 3.26 3i5qB1 PHE 1383 HB3 0.08 0.07 0.02 -0.04 3.06 3.20 3i5qB1 PHE 1383 HD2 0.06 0.04 0.03 -0.04 7.28 7.37 3i5qB1 PHE 1383 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 3i5qB1 PHE 1383 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 3i5qB1 ILE 1384 H 0.35 0.03 -0.22 -0.55 8.25 7.86 3i5qB1 ILE 1384 HA 0.46 0.15 0.64 -0.75 4.18 4.67 3i5qB1 ILE 1384 HB 0.35 0.11 0.02 -0.04 1.89 2.32 3i5qB1 ILE 1384 HG12 0.32 -0.11 -0.07 -0.04 1.49 1.59 3i5qB1 ILE 1384 HG13 0.31 -0.00 -0.01 -0.04 1.21 1.46 3i5qB1 ILE 1384 HG23 0.39 0.00 -0.03 -0.04 0.93 1.25 3i5qB1 ILE 1384 HD13 0.38 0.04 -0.19 -0.04 0.88 1.07 3i5qB1 PHE 1385 H 0.37 0.30 -0.26 -0.55 8.34 8.21 3i5qB1 PHE 1385 HA 0.21 0.15 0.70 -0.75 4.62 4.92 3i5qB1 PHE 1385 HB2 0.23 0.07 -0.30 -0.04 3.15 3.10 3i5qB1 PHE 1385 HB3 0.14 0.10 0.22 -0.04 3.06 3.47 3i5qB1 PHE 1385 HD2 0.30 0.06 -0.01 -0.04 7.28 7.58 3i5qB1 PHE 1385 HE2 0.20 -0.01 -0.05 -0.04 7.38 7.48 3i5qB1 PHE 1385 HZ -0.11 0.01 -0.07 -0.04 7.32 7.11 3i5qB1 PRO 1386 HA 0.02 0.14 0.47 -0.51 4.44 4.55 3i5qB1 PRO 1386 HB2 0.07 -0.20 0.16 -0.04 2.28 2.28 3i5qB1 PRO 1386 HB3 0.13 0.14 0.10 -0.04 2.02 2.35 3i5qB1 PRO 1386 HG2 0.04 -0.03 -0.05 -0.04 2.03 1.94 3i5qB1 PRO 1386 HG3 0.19 0.26 -0.15 -0.04 2.03 2.29 3i5qB1 PRO 1386 HD2 -0.25 0.04 -0.16 -0.04 3.68 3.26 3i5qB1 PRO 1386 HD3 0.26 0.23 -1.01 -0.04 3.65 3.09 3i5qB1 ILE 1387 H -0.07 0.39 0.28 -0.55 8.25 8.31 3i5qB1 ILE 1387 HA -0.35 0.03 0.16 -0.75 4.18 3.27 3i5qB1 ILE 1387 HB -0.11 -0.02 0.11 -0.04 1.89 1.83 3i5qB1 ILE 1387 HG12 -0.06 -0.02 -0.00 -0.04 1.49 1.37 3i5qB1 ILE 1387 HG13 -0.04 0.30 0.14 -0.04 1.21 1.57 3i5qB1 ILE 1387 HG23 -0.53 -0.01 -0.12 -0.04 0.93 0.23 3i5qB1 ILE 1387 HD13 0.12 0.00 0.01 -0.04 0.88 0.97 3i5qB1 PHE 1388 H 0.05 0.13 -0.16 -0.55 8.34 7.81 3i5qB1 PHE 1388 HA -0.19 0.05 0.29 -0.75 4.62 4.01 3i5qB1 PHE 1388 HB2 -0.12 -0.02 0.08 -0.04 3.15 3.05 3i5qB1 PHE 1388 HB3 -0.08 0.02 -0.01 -0.04 3.06 2.94 3i5qB1 PHE 1388 HD2 -0.10 -0.02 -0.08 -0.04 7.28 7.03 3i5qB1 PHE 1388 HE2 -0.07 0.00 -0.13 -0.04 7.38 7.14 3i5qB1 PHE 1388 HZ -0.04 0.09 -0.08 -0.04 7.32 7.24 3i5qB1 GLU 1389 H 0.01 0.30 -0.40 -0.55 8.60 7.96 3i5qB1 GLU 1389 HA -0.06 0.15 0.73 -0.75 4.29 4.35 3i5qB1 GLU 1389 HB2 0.08 0.10 0.07 -0.04 2.09 2.30 3i5qB1 GLU 1389 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 3i5qB1 GLU 1389 HG2 0.28 -0.00 -0.02 -0.04 2.34 2.56 3i5qB1 GLU 1389 HG3 0.16 0.03 -0.08 -0.04 2.34 2.41 3i5qB1 LEU 1390 H -0.19 0.45 0.01 -0.55 8.37 8.10 3i5qB1 LEU 1390 HA -0.21 0.07 0.43 -0.75 4.35 3.89 3i5qB1 LEU 1390 HB2 -0.31 -0.02 -0.07 -0.04 1.64 1.20 3i5qB1 LEU 1390 HB3 -0.26 -0.02 -0.09 -0.04 1.64 1.22 3i5qB1 LEU 1390 HG -0.51 0.04 -0.12 -0.04 1.64 1.01 3i5qB1 LEU 1390 HD13 -1.02 0.01 -0.26 -0.04 0.93 -0.38 3i5qB1 LEU 1390 HD23 -1.23 0.00 -0.06 -0.04 0.89 -0.44 3i5qB1 PHE 1391 H -0.17 0.64 -0.04 -0.55 8.34 8.21 3i5qB1 PHE 1391 HA -0.07 -0.01 0.31 -0.75 4.62 4.09 3i5qB1 PHE 1391 HB2 -0.78 0.02 0.06 -0.04 3.15 2.41 3i5qB1 PHE 1391 HB3 -0.48 0.12 0.02 -0.04 3.06 2.68 3i5qB1 PHE 1391 HD2 -0.69 0.06 -0.17 -0.04 7.28 6.44 3i5qB1 PHE 1391 HE2 -0.18 -0.06 -0.11 -0.04 7.38 6.99 3i5qB1 PHE 1391 HZ -0.09 -0.08 -0.03 -0.04 7.32 7.08 3i5qB1 PRO 1392 HA 0.14 -0.03 0.41 -0.51 4.44 4.45 3i5qB1 PRO 1392 HB2 -0.01 0.10 -0.04 -0.04 2.28 2.29 3i5qB1 PRO 1392 HB3 0.16 -0.03 0.05 -0.04 2.02 2.16 3i5qB1 PRO 1392 HG2 -0.20 0.16 0.10 -0.04 2.03 2.05 3i5qB1 PRO 1392 HG3 -0.16 -0.04 0.04 -0.04 2.03 1.84 3i5qB1 PRO 1392 HD2 -0.13 0.17 -0.54 -0.04 3.68 3.14 3i5qB1 PRO 1392 HD3 -0.15 0.10 -0.04 -0.04 3.65 3.52 3i5qB1 ILE 1393 H -0.10 0.36 -0.39 -0.55 8.25 7.58 3i5qB1 ILE 1393 HA -0.09 0.01 0.44 -0.75 4.18 3.78 3i5qB1 ILE 1393 HB -0.19 0.14 0.19 -0.04 1.89 1.99 3i5qB1 ILE 1393 HG12 -0.06 -0.07 0.02 -0.04 1.49 1.33 3i5qB1 ILE 1393 HG13 -0.07 0.18 0.10 -0.04 1.21 1.38 3i5qB1 ILE 1393 HG23 -0.47 -0.02 -0.13 -0.04 0.93 0.27 3i5qB1 ILE 1393 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.73 3i5qB1 VAL 1394 H -0.14 0.63 -0.09 -0.55 8.24 8.09 3i5qB1 VAL 1394 HA -0.08 0.05 0.43 -0.75 4.13 3.78 3i5qB1 VAL 1394 HB -0.08 0.05 0.10 -0.04 2.12 2.14 3i5qB1 VAL 1394 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.02 3i5qB1 VAL 1394 HG23 0.08 0.05 -0.03 -0.04 0.95 1.01 3i5qB1 CYS 1395 H -0.19 0.55 -0.11 -0.55 8.50 8.19 3i5qB1 CYS 1395 HA -0.04 -0.02 0.41 -0.75 4.58 4.18 3i5qB1 CYS 1395 HB2 0.02 0.16 0.16 -0.04 2.97 3.27 3i5qB1 CYS 1395 HB3 0.02 -0.08 -0.06 -0.04 2.97 2.81 3i5qB1 ASN 1396 H 0.03 0.68 -0.10 -0.55 8.53 8.60 3i5qB1 ASN 1396 HA 0.07 -0.03 0.36 -0.75 4.76 4.41 3i5qB1 ASN 1396 HB2 0.02 0.13 0.14 -0.04 2.88 3.13 3i5qB1 ASN 1396 HB3 0.04 -0.02 -0.02 -0.04 2.79 2.74 3i5qB1 ASN 1396 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.87 3i5qB1 ASN 1396 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 3i5qB1 PHE 1397 H 0.16 0.52 -0.28 -0.55 8.34 8.19 3i5qB1 PHE 1397 HA 0.01 0.03 0.37 -0.75 4.62 4.27 3i5qB1 PHE 1397 HB2 -0.25 0.06 0.11 -0.04 3.15 3.03 3i5qB1 PHE 1397 HB3 -0.06 0.04 0.19 -0.04 3.06 3.20 3i5qB1 PHE 1397 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.15 3i5qB1 PHE 1397 HE2 0.14 -0.00 -0.10 -0.04 7.38 7.38 3i5qB1 PHE 1397 HZ 0.30 0.01 -0.05 -0.04 7.32 7.54 3i5qB1 PHE 1398 H 0.48 0.69 0.00 -0.55 8.34 8.97 3i5qB1 PHE 1398 HA -0.09 0.00 0.37 -0.75 4.62 4.14 3i5qB1 PHE 1398 HB2 0.01 0.13 0.16 -0.04 3.15 3.41 3i5qB1 PHE 1398 HB3 -0.25 -0.05 -0.10 -0.04 3.06 2.63 3i5qB1 PHE 1398 HD2 -0.04 0.17 0.00 -0.04 7.28 7.37 3i5qB1 PHE 1398 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 3i5qB1 PHE 1398 HZ -0.11 0.08 -0.03 -0.04 7.32 7.22 3i5qB1 TYR 1399 H 0.27 0.42 -0.41 -0.55 8.29 8.02 3i5qB1 TYR 1399 HA 0.03 0.06 0.23 -0.75 4.56 4.13 3i5qB1 TYR 1399 HB2 0.01 0.12 0.09 -0.04 3.06 3.24 3i5qB1 TYR 1399 HB3 -0.01 -0.04 -0.02 -0.04 2.98 2.87 3i5qB1 TYR 1399 HD2 -0.00 0.17 0.03 -0.04 7.15 7.31 3i5qB1 TYR 1399 HE2 -0.03 -0.05 -0.02 -0.04 6.85 6.70 3i5qB1 GLU 1400 H 0.03 0.60 -0.04 -0.55 8.60 8.65 3i5qB1 GLU 1400 HA 0.01 -0.00 0.63 -0.75 4.29 4.17 3i5qB1 GLU 1400 HB2 -0.07 0.10 0.15 -0.04 2.09 2.22 3i5qB1 GLU 1400 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.88 3i5qB1 GLU 1400 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 3i5qB1 GLU 1400 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 3i5qB1 THR 1401 H -0.18 0.31 -0.44 -0.55 8.28 7.43 3i5qB1 THR 1401 HA -0.13 0.08 0.43 -0.75 4.39 4.02 3i5qB1 THR 1401 HB -0.38 0.04 0.11 -0.04 4.32 4.04 3i5qB1 THR 1401 HG23 -0.42 -0.04 -0.13 -0.04 1.22 0.60 3i5qB1 LEU 1402 H -0.12 0.64 0.16 -0.55 8.37 8.50 3i5qB1 LEU 1402 HA 0.03 0.11 0.54 -0.75 4.35 4.28 3i5qB1 LEU 1402 HB2 -0.08 0.03 -0.06 -0.04 1.64 1.48 3i5qB1 LEU 1402 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.58 3i5qB1 LEU 1402 HG -0.21 -0.02 -0.08 -0.04 1.64 1.30 3i5qB1 LEU 1402 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.72 3i5qB1 LEU 1402 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 3i5qB1 PRO 1403 HA -0.07 0.09 0.59 -0.51 4.44 4.54 3i5qB1 PRO 1403 HB2 -0.52 -0.09 0.02 -0.04 2.28 1.65 3i5qB1 PRO 1403 HB3 -0.28 0.04 0.07 -0.04 2.02 1.81 3i5qB1 PRO 1403 HG2 -0.06 -0.01 0.04 -0.04 2.03 1.95 3i5qB1 PRO 1403 HG3 -0.06 0.11 0.07 -0.04 2.03 2.11 3i5qB1 PRO 1403 HD2 0.17 0.05 0.16 -0.04 3.68 4.01 3i5qB1 PRO 1403 HD3 0.10 0.22 0.17 -0.04 3.65 4.10 3i5qB1 LYS 1404 H -0.03 0.20 0.18 -0.55 8.42 8.22 3i5qB1 LYS 1404 HA -0.03 0.12 0.34 -0.75 4.32 3.99 3i5qB1 LYS 1404 HB2 0.02 -0.06 0.12 -0.04 1.87 1.92 3i5qB1 LYS 1404 HB3 0.11 0.01 0.03 -0.04 1.79 1.89 3i5qB1 LYS 1404 HG2 0.20 0.05 0.08 -0.04 1.46 1.75 3i5qB1 LYS 1404 HG3 0.05 0.04 0.15 -0.04 1.46 1.66 3i5qB1 LYS 1404 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 3i5qB1 LYS 1404 HD3 0.07 0.02 0.03 -0.04 1.68 1.75 3i5qB1 LYS 1404 HE2 0.01 -0.05 0.05 -0.04 2.99 2.97 3i5qB1 LYS 1404 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 3i5qB1 GLU 1405 H -0.07 0.07 -0.24 -0.55 8.60 7.81 3i5qB1 GLU 1405 HA 0.03 0.10 0.24 -0.75 4.29 3.91 3i5qB1 GLU 1405 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 3i5qB1 GLU 1405 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.97 3i5qB1 GLU 1405 HG2 -0.35 0.06 -0.28 -0.04 2.34 1.73 3i5qB1 GLU 1405 HG3 -0.09 0.02 -0.06 -0.04 2.34 2.17 3i5qB1 HIS 1406 H -0.01 0.51 -0.72 -0.55 8.41 7.65 3i5qB1 HIS 1406 HA 0.01 0.13 0.75 -0.75 4.63 4.77 3i5qB1 HIS 1406 HB2 0.00 0.18 0.02 -0.04 3.26 3.42 3i5qB1 HIS 1406 HB3 0.02 -0.06 0.07 -0.04 3.20 3.18 3i5qB1 HIS 1406 HD2 0.02 0.13 -0.25 -0.04 6.97 6.82 3i5qB1 HIS 1406 HE1 0.03 0.34 -0.52 -0.04 7.75 7.55 3i5qB1 ILE 1407 H 0.02 0.52 -0.17 -0.55 8.25 8.06 3i5qB1 ILE 1407 HA 0.01 0.08 0.66 -0.75 4.18 4.19 3i5qB1 ILE 1407 HB -0.18 0.07 0.14 -0.04 1.89 1.89 3i5qB1 ILE 1407 HG12 -0.07 -0.01 -0.18 -0.04 1.49 1.18 3i5qB1 ILE 1407 HG13 -0.13 0.15 -0.16 -0.04 1.21 1.03 3i5qB1 ILE 1407 HG23 -0.22 -0.03 -0.20 -0.04 0.93 0.44 3i5qB1 ILE 1407 HD13 -0.86 0.00 -0.21 -0.04 0.88 -0.24 3i5qB1 VAL 1408 H -0.00 0.18 0.13 -0.55 8.24 8.00 3i5qB1 VAL 1408 HA 0.03 0.11 0.55 -0.75 4.13 4.07 3i5qB1 VAL 1408 HB -0.03 -0.04 0.01 -0.04 2.12 2.01 3i5qB1 VAL 1408 HG13 0.05 0.04 0.02 -0.04 0.97 1.04 3i5qB1 VAL 1408 HG23 0.02 0.03 -0.01 -0.04 0.95 0.96 3i5qB1 SER 1409 H 0.04 0.17 0.16 -0.55 8.46 8.29 3i5qB1 SER 1409 HA -0.00 -0.04 0.45 -0.75 4.49 4.14 3i5qB1 SER 1409 HB2 0.14 0.05 0.13 -0.04 3.95 4.22 3i5qB1 SER 1409 HB3 0.17 0.07 -0.01 -0.04 3.93 4.12 3i5qB1 GLY 1410 H -0.17 0.05 0.14 -0.55 8.43 7.90 3i5qB1 GLY 1410 HA2 -0.85 -0.06 0.38 -0.51 4.01 2.97 3i5qB1 GLY 1410 HA3 -2.02 0.28 0.58 -0.51 4.01 2.35 3i5qB1 SER 1411 H -0.33 0.53 -0.36 -0.55 8.46 7.75 3i5qB1 SER 1411 HA -0.29 0.09 0.26 -0.75 4.49 3.80 3i5qB1 SER 1411 HB2 -0.36 -0.05 0.00 -0.04 3.95 3.50 3i5qB1 SER 1411 HB3 -0.11 0.02 0.03 -0.04 3.93 3.82 3i5qB1 ILE 1412 H -0.36 -0.07 -0.36 -0.55 8.25 6.91 3i5qB1 ILE 1412 HA -0.42 0.26 0.65 -0.75 4.18 3.92 3i5qB1 ILE 1412 HB -0.30 -0.12 0.06 -0.04 1.89 1.49 3i5qB1 ILE 1412 HG12 -0.48 0.01 -0.11 -0.04 1.49 0.86 3i5qB1 ILE 1412 HG13 -1.19 0.11 -0.18 -0.04 1.21 -0.09 3i5qB1 ILE 1412 HG23 -0.61 0.01 -0.17 -0.04 0.93 0.12 3i5qB1 ILE 1412 HD13 -0.43 -0.03 -0.07 -0.04 0.88 0.31 3i5qB1 VAL 1413 H -0.07 0.00 -0.01 -0.55 8.24 7.61 3i5qB1 VAL 1413 HA 0.48 0.07 0.31 -0.75 4.13 4.24 3i5qB1 VAL 1413 HB 0.26 -0.05 0.08 -0.04 2.12 2.36 3i5qB1 VAL 1413 HG13 0.09 0.02 -0.02 -0.04 0.97 1.03 3i5qB1 VAL 1413 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 3i5qB1 SER 1414 H -0.43 0.52 -0.23 -0.55 8.46 7.78 3i5qB1 SER 1414 HA 0.00 -0.00 0.28 -0.75 4.49 4.02 3i5qB1 SER 1414 HB2 -0.04 -0.01 0.02 -0.04 3.95 3.87 3i5qB1 SER 1414 HB3 -0.97 0.10 0.06 -0.04 3.93 3.07 3i5qB1 ILE 1415 H -0.10 0.31 -0.49 -0.55 8.25 7.41 3i5qB1 ILE 1415 HA -0.09 0.06 0.41 -0.75 4.18 3.81 3i5qB1 ILE 1415 HB -0.24 0.19 0.14 -0.04 1.89 1.94 3i5qB1 ILE 1415 HG12 -0.07 -0.04 0.09 -0.04 1.49 1.43 3i5qB1 ILE 1415 HG13 -0.09 0.05 0.08 -0.04 1.21 1.22 3i5qB1 ILE 1415 HG23 -0.35 -0.01 -0.23 -0.04 0.93 0.31 3i5qB1 ILE 1415 HD13 0.03 -0.02 0.07 -0.04 0.88 0.92 3i5qB1 PHE 1416 H 0.19 0.27 -0.16 -0.55 8.34 8.07 3i5qB1 PHE 1416 HA 0.15 0.07 0.36 -0.75 4.62 4.45 3i5qB1 PHE 1416 HB2 0.03 0.09 0.11 -0.04 3.15 3.34 3i5qB1 PHE 1416 HB3 0.08 -0.05 0.00 -0.04 3.06 3.05 3i5qB1 PHE 1416 HD2 0.11 0.06 -0.01 -0.04 7.28 7.40 3i5qB1 PHE 1416 HE2 -0.36 -0.01 -0.11 -0.04 7.38 6.86 3i5qB1 PHE 1416 HZ -0.17 -0.01 -0.32 -0.04 7.32 6.78 3i5qB1 ILE 1417 H 0.09 0.40 -0.12 -0.55 8.25 8.06 3i5qB1 ILE 1417 HA -0.11 0.18 0.39 -0.75 4.18 3.88 3i5qB1 ILE 1417 HB -0.01 0.06 0.12 -0.04 1.89 2.01 3i5qB1 ILE 1417 HG12 -0.08 0.06 -0.03 -0.04 1.49 1.41 3i5qB1 ILE 1417 HG13 -0.19 -0.04 -0.09 -0.04 1.21 0.85 3i5qB1 ILE 1417 HG23 -0.33 0.00 -0.12 -0.04 0.93 0.44 3i5qB1 ILE 1417 HD13 -0.86 0.01 -0.12 -0.04 0.88 -0.13 3i5qB1 THR 1418 H 0.01 0.66 -0.15 -0.55 8.28 8.25 3i5qB1 THR 1418 HA 0.01 0.04 0.35 -0.75 4.39 4.04 3i5qB1 THR 1418 HB -0.02 0.06 0.07 -0.04 4.32 4.40 3i5qB1 THR 1418 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 3i5qB1 ALA 1419 H 0.00 0.38 -0.27 -0.55 8.40 7.96 3i5qB1 ALA 1419 HA -0.06 0.08 0.51 -0.75 4.34 4.12 3i5qB1 ALA 1419 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.36 3i5qB1 GLY 1420 H 0.02 0.34 -0.46 -0.55 8.43 7.79 3i5qB1 GLY 1420 HA2 0.02 0.03 0.20 -0.51 4.01 3.75 3i5qB1 GLY 1420 HA3 -0.02 0.15 0.79 -0.51 4.01 4.42 3i5qB1 VAL 1421 H 0.10 0.45 0.09 -0.55 8.24 8.33 3i5qB1 VAL 1421 HA 0.15 0.04 0.57 -0.75 4.13 4.14 3i5qB1 VAL 1421 HB 0.07 -0.05 -0.20 -0.04 2.12 1.91 3i5qB1 VAL 1421 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 3i5qB1 VAL 1421 HG23 0.31 0.05 -0.03 -0.04 0.95 1.25 3i5qB1 SER 1422 H 0.06 0.07 0.14 -0.55 8.46 8.18 3i5qB1 SER 1422 HA -0.41 0.22 0.42 -0.75 4.49 3.96 3i5qB1 SER 1422 HB2 -0.63 0.01 0.04 -0.04 3.95 3.32 3i5qB1 SER 1422 HB3 -0.61 0.14 0.07 -0.04 3.93 3.50 3i5qB1 PHE 1423 H -0.12 0.73 0.33 -0.55 8.34 8.72 3i5qB1 PHE 1423 HA -0.41 0.07 0.48 -0.75 4.62 4.01 3i5qB1 PHE 1423 HB2 -1.28 0.05 0.17 -0.04 3.15 2.05 3i5qB1 PHE 1423 HB3 -2.25 -0.01 -0.03 -0.04 3.06 0.73 3i5qB1 PHE 1423 HD2 -0.43 0.09 -0.03 -0.04 7.28 6.87 3i5qB1 PHE 1423 HE2 -0.13 -0.00 -0.25 -0.04 7.38 6.96 3i5qB1 PHE 1423 HZ 0.03 0.03 -0.14 -0.04 7.32 7.19 3i5qB1 ASN 1424 H -0.29 0.11 -0.08 -0.55 8.53 7.72 3i5qB1 ASN 1424 HA 0.16 0.11 0.34 -0.75 4.76 4.61 3i5qB1 ASN 1424 HB2 0.08 -0.09 0.05 -0.04 2.88 2.88 3i5qB1 ASN 1424 HB3 0.31 0.09 -0.03 -0.04 2.79 3.12 3i5qB1 ASN 1424 HD21 0.41 0.19 -0.15 -0.04 7.03 7.45 3i5qB1 ASN 1424 HD22 0.38 0.03 -0.08 -0.04 7.74 8.02 3i5qB1 LYS 1425 H -0.01 0.06 -0.19 -0.55 8.42 7.74 3i5qB1 LYS 1425 HA 0.16 0.07 0.42 -0.75 4.32 4.21 3i5qB1 LYS 1425 HB2 0.05 0.03 0.09 -0.04 1.87 2.00 3i5qB1 LYS 1425 HB3 0.01 0.00 0.10 -0.04 1.79 1.87 3i5qB1 LYS 1425 HG2 0.00 0.01 -0.29 -0.04 1.46 1.14 3i5qB1 LYS 1425 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 3i5qB1 LYS 1425 HD2 0.07 0.00 0.01 -0.04 1.69 1.74 3i5qB1 LYS 1425 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 3i5qB1 LYS 1425 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 3i5qB1 LYS 1425 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 3i5qB1 MET 1426 H -0.08 0.59 -0.24 -0.55 8.47 8.19 3i5qB1 MET 1426 HA -0.16 -0.03 0.30 -0.75 4.52 3.87 3i5qB1 MET 1426 HB2 -0.14 0.15 -0.01 -0.04 2.15 2.11 3i5qB1 MET 1426 HB3 -0.16 0.09 0.04 -0.04 2.03 1.95 3i5qB1 MET 1426 HG2 -0.10 0.04 -0.06 -0.04 2.63 2.47 3i5qB1 MET 1426 HG3 -0.20 -0.06 -0.11 -0.04 2.56 2.15 3i5qB1 MET 1426 HE3 -0.65 -0.02 0.01 -0.04 2.10 1.41 3i5qB1 TYR 1427 H 0.04 0.69 -0.20 -0.55 8.29 8.27 3i5qB1 TYR 1427 HA -0.12 -0.04 0.44 -0.75 4.56 4.09 3i5qB1 TYR 1427 HB2 0.11 -0.01 0.06 -0.04 3.06 3.17 3i5qB1 TYR 1427 HB3 -0.03 0.16 0.16 -0.04 2.98 3.24 3i5qB1 TYR 1427 HD2 -0.53 0.03 -0.06 -0.04 7.15 6.55 3i5qB1 TYR 1427 HE2 -0.32 -0.00 -0.08 -0.04 6.85 6.41 3i5qB1 TYR 1428 H 0.12 0.53 -0.11 -0.55 8.29 8.28 3i5qB1 TYR 1428 HA -0.24 0.02 0.38 -0.75 4.56 3.97 3i5qB1 TYR 1428 HB2 0.04 0.08 0.15 -0.04 3.06 3.30 3i5qB1 TYR 1428 HB3 -0.00 -0.03 0.00 -0.04 2.98 2.91 3i5qB1 TYR 1428 HD2 0.11 0.02 -0.03 -0.04 7.15 7.21 3i5qB1 TYR 1428 HE2 0.22 -0.01 -0.03 -0.04 6.85 6.99 3i5qB1 ILE 1429 H -0.03 0.59 -0.12 -0.55 8.25 8.15 3i5qB1 ILE 1429 HA 0.02 0.05 0.52 -0.75 4.18 4.02 3i5qB1 ILE 1429 HB -0.19 0.08 0.10 -0.04 1.89 1.84 3i5qB1 ILE 1429 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.43 3i5qB1 ILE 1429 HG13 0.00 0.18 0.04 -0.04 1.21 1.40 3i5qB1 ILE 1429 HG23 -0.10 -0.03 -0.19 -0.04 0.93 0.58 3i5qB1 ILE 1429 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.71 3i5qB1 LEU 1430 H -0.33 0.69 -0.02 -0.55 8.37 8.16 3i5qB1 LEU 1430 HA -0.60 -0.01 0.43 -0.75 4.35 3.41 3i5qB1 LEU 1430 HB2 -0.56 0.09 0.13 -0.04 1.64 1.26 3i5qB1 LEU 1430 HB3 -0.38 0.10 0.10 -0.04 1.64 1.42 3i5qB1 LEU 1430 HG -0.31 -0.00 -0.07 -0.04 1.64 1.21 3i5qB1 LEU 1430 HD13 -0.84 -0.02 0.05 -0.04 0.93 0.08 3i5qB1 LEU 1430 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 3i5qB1 LYS 1431 H -0.37 0.63 -0.23 -0.55 8.42 7.90 3i5qB1 LYS 1431 HA -0.18 -0.04 0.41 -0.75 4.32 3.76 3i5qB1 LYS 1431 HB2 -0.72 0.15 0.12 -0.04 1.87 1.38 3i5qB1 LYS 1431 HB3 -0.22 0.12 0.11 -0.04 1.79 1.76 3i5qB1 LYS 1431 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 3i5qB1 LYS 1431 HG3 -0.05 -0.07 0.03 -0.04 1.46 1.33 3i5qB1 LYS 1431 HD2 -0.34 -0.02 -0.05 -0.04 1.69 1.23 3i5qB1 LYS 1431 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 3i5qB1 LYS 1431 HE2 0.16 -0.04 -0.01 -0.04 2.99 3.06 3i5qB1 LYS 1431 HE3 0.19 0.01 -0.04 -0.04 2.99 3.11 3i5qB1 GLU 1432 H -0.06 0.50 -0.21 -0.55 8.60 8.28 3i5qB1 GLU 1432 HA 0.04 0.03 0.46 -0.75 4.29 4.06 3i5qB1 GLU 1432 HB2 0.03 0.04 0.13 -0.04 2.09 2.24 3i5qB1 GLU 1432 HB3 0.14 0.08 0.14 -0.04 1.99 2.31 3i5qB1 GLU 1432 HG2 0.15 -0.00 -0.10 -0.04 2.34 2.35 3i5qB1 GLU 1432 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 3i5qB1 LEU 1433 H -0.10 0.46 -0.20 -0.55 8.37 7.98 3i5qB1 LEU 1433 HA -0.08 0.05 0.50 -0.75 4.35 4.06 3i5qB1 LEU 1433 HB2 -0.54 0.08 0.21 -0.04 1.64 1.35 3i5qB1 LEU 1433 HB3 -0.76 -0.10 -0.03 -0.04 1.64 0.71 3i5qB1 LEU 1433 HG -0.62 0.08 0.02 -0.04 1.64 1.07 3i5qB1 LEU 1433 HD13 -0.78 -0.03 -0.07 -0.04 0.93 0.00 3i5qB1 LEU 1433 HD23 -0.84 0.04 0.05 -0.04 0.89 0.10 3i5qB1 ILE 1434 H -0.07 0.59 -0.12 -0.55 8.25 8.10 3i5qB1 ILE 1434 HA 0.27 -0.03 0.36 -0.75 4.18 4.02 3i5qB1 ILE 1434 HB 0.08 0.10 0.16 -0.04 1.89 2.19 3i5qB1 ILE 1434 HG12 0.28 -0.13 -0.05 -0.04 1.49 1.56 3i5qB1 ILE 1434 HG13 -0.05 0.20 0.03 -0.04 1.21 1.35 3i5qB1 ILE 1434 HG23 0.20 -0.02 -0.14 -0.04 0.93 0.93 3i5qB1 ILE 1434 HD13 0.07 -0.00 -0.21 -0.04 0.88 0.69 3i5qB1 GLU 1435 H 0.06 0.54 -0.03 -0.55 8.60 8.63 3i5qB1 GLU 1435 HA 0.07 0.09 0.40 -0.75 4.29 4.09 3i5qB1 GLU 1435 HB2 0.05 -0.02 0.12 -0.04 2.09 2.19 3i5qB1 GLU 1435 HB3 0.07 -0.09 0.09 -0.04 1.99 2.02 3i5qB1 GLU 1435 HG2 0.05 0.38 0.20 -0.04 2.34 2.93 3i5qB1 GLU 1435 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 3i5qB1 THR 1436 H 0.09 0.22 -0.68 -0.55 8.28 7.36 3i5qB1 THR 1436 HA 0.06 0.11 0.70 -0.75 4.39 4.51 3i5qB1 THR 1436 HB 0.13 0.64 0.20 -0.04 4.32 5.26 3i5qB1 THR 1436 HG23 0.18 -0.04 -0.01 -0.04 1.22 1.31 3i5qB1 SER 1437 H 0.09 0.39 -0.28 -0.55 8.46 8.11 3i5qB1 SER 1437 HA 0.06 0.11 1.01 -0.75 4.49 4.92 3i5qB1 SER 1437 HB2 0.03 -0.25 0.04 -0.04 3.95 3.73 3i5qB1 SER 1437 HB3 0.13 0.05 0.03 -0.04 3.93 4.10 3i5qB1 ASP 1438 H 0.02 0.14 0.13 -0.55 8.40 8.14 3i5qB1 ASP 1438 HA 0.01 0.22 0.67 -0.75 4.63 4.78 3i5qB1 ASP 1438 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 3i5qB1 ASP 1438 HB3 0.00 -0.00 0.17 -0.04 2.70 2.83 3i5qB1 SER 1439 H -0.01 -0.03 -0.40 -0.55 8.46 7.47 3i5qB1 SER 1439 HA -0.03 0.23 0.72 -0.75 4.49 4.64 3i5qB1 SER 1439 HB2 -0.08 -0.12 0.18 -0.04 3.95 3.88 3i5qB1 SER 1439 HB3 -0.05 0.05 0.03 -0.04 3.93 3.93 3i5qB1 ASP 1440 H -0.09 0.09 0.13 -0.55 8.40 7.99 3i5qB1 ASP 1440 HA -0.05 0.17 0.28 -0.75 4.63 4.28 3i5qB1 ASP 1440 HB2 -0.13 -0.11 0.20 -0.04 2.71 2.63 3i5qB1 ASP 1440 HB3 -0.08 -0.05 0.07 -0.04 2.70 2.60 3i5qB1 ASN 1441 H -0.22 0.05 -0.01 -0.55 8.53 7.80 3i5qB1 ASN 1441 HA -0.32 -0.05 0.30 -0.75 4.76 3.93 3i5qB1 ASN 1441 HB2 0.02 0.47 0.20 -0.04 2.88 3.52 3i5qB1 ASN 1441 HB3 0.10 -0.13 0.15 -0.04 2.79 2.87 3i5qB1 ASN 1441 HD21 0.07 0.30 0.11 -0.04 7.03 7.46 3i5qB1 ASN 1441 HD22 0.06 -0.06 -0.01 -0.04 7.74 7.68 3i5qB1 SER 1442 H -0.09 0.09 -0.45 -0.55 8.46 7.46 3i5qB1 SER 1442 HA 0.01 0.15 0.28 -0.75 4.49 4.18 3i5qB1 SER 1442 HB2 -0.01 0.08 0.05 -0.04 3.95 4.02 3i5qB1 SER 1442 HB3 -0.05 0.05 0.05 -0.04 3.93 3.95 3i5qB1 VAL 1443 H -0.18 0.03 -0.28 -0.55 8.24 7.27 3i5qB1 VAL 1443 HA -0.00 0.13 0.43 -0.75 4.13 3.93 3i5qB1 VAL 1443 HB -0.28 -0.06 0.04 -0.04 2.12 1.77 3i5qB1 VAL 1443 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 3i5qB1 VAL 1443 HG23 -0.49 0.03 -0.02 -0.04 0.95 0.44 3i5qB1 PHE 1444 H -0.07 0.05 -0.15 -0.55 8.34 7.62 3i5qB1 PHE 1444 HA 0.14 0.01 0.42 -0.75 4.62 4.43 3i5qB1 PHE 1444 HB2 0.03 0.13 0.13 -0.04 3.15 3.39 3i5qB1 PHE 1444 HB3 0.00 0.04 -0.01 -0.04 3.06 3.04 3i5qB1 PHE 1444 HD2 0.07 0.02 -0.13 -0.04 7.28 7.20 3i5qB1 PHE 1444 HE2 -0.01 0.07 -0.06 -0.04 7.38 7.33 3i5qB1 PHE 1444 HZ -0.04 0.04 -0.01 -0.04 7.32 7.26 3i5qB1 ASN 1445 H 0.16 0.69 -0.30 -0.55 8.53 8.54 3i5qB1 ASN 1445 HA 0.21 -0.00 0.33 -0.75 4.76 4.54 3i5qB1 ASN 1445 HB2 0.12 0.11 0.13 -0.04 2.88 3.20 3i5qB1 ASN 1445 HB3 0.18 -0.04 0.03 -0.04 2.79 2.92 3i5qB1 ASN 1445 HD21 0.09 0.04 -0.07 -0.04 7.03 7.04 3i5qB1 ASN 1445 HD22 0.07 -0.07 -0.19 -0.04 7.74 7.50 3i5qB1 LYS 1446 H 0.13 0.50 -0.04 -0.55 8.42 8.46 3i5qB1 LYS 1446 HA 0.16 0.10 0.54 -0.75 4.32 4.36 3i5qB1 LYS 1446 HB2 0.12 -0.00 0.12 -0.04 1.87 2.06 3i5qB1 LYS 1446 HB3 0.13 -0.03 0.12 -0.04 1.79 1.96 3i5qB1 LYS 1446 HG2 0.09 0.01 0.09 -0.04 1.46 1.61 3i5qB1 LYS 1446 HG3 0.08 0.43 0.23 -0.04 1.46 2.17 3i5qB1 LYS 1446 HD2 0.10 -0.05 0.03 -0.04 1.69 1.73 3i5qB1 LYS 1446 HD3 0.09 0.01 0.03 -0.04 1.68 1.76 3i5qB1 LYS 1446 HE2 0.02 -0.08 -0.26 -0.04 2.99 2.63 3i5qB1 LYS 1446 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 3i5qB1 GLU 1447 H 0.17 0.52 -0.15 -0.55 8.60 8.60 3i5qB1 GLU 1447 HA 0.17 -0.11 0.57 -0.75 4.29 4.17 3i5qB1 GLU 1447 HB2 0.25 0.23 0.20 -0.04 2.09 2.73 3i5qB1 GLU 1447 HB3 0.25 -0.08 0.07 -0.04 1.99 2.19 3i5qB1 GLU 1447 HG2 0.15 0.30 0.10 -0.04 2.34 2.85 3i5qB1 GLU 1447 HG3 0.20 0.01 0.03 -0.04 2.34 2.54 3i5qB1 MET 1448 H 0.10 0.63 -0.08 -0.55 8.47 8.58 3i5qB1 MET 1448 HA 0.01 -0.01 0.32 -0.75 4.52 4.08 3i5qB1 MET 1448 HB2 -0.21 0.03 0.04 -0.04 2.15 1.97 3i5qB1 MET 1448 HB3 -0.12 0.10 0.10 -0.04 2.03 2.08 3i5qB1 MET 1448 HG2 -1.65 -0.00 -0.10 -0.04 2.63 0.83 3i5qB1 MET 1448 HG3 -0.49 -0.01 -0.25 -0.04 2.56 1.77 3i5qB1 MET 1448 HE3 -0.57 0.05 -0.07 -0.04 2.10 1.46 3i5qB1 THR 1449 H 0.18 0.49 -0.28 -0.55 8.28 8.12 3i5qB1 THR 1449 HA 0.23 0.01 0.39 -0.75 4.39 4.27 3i5qB1 THR 1449 HB 0.23 0.10 0.17 -0.04 4.32 4.78 3i5qB1 THR 1449 HG23 0.25 0.07 -0.22 -0.04 1.22 1.28 3i5qB1 TRP 1450 H 0.38 0.53 -0.13 -0.55 7.97 8.21 3i5qB1 TRP 1450 HA 0.14 0.06 0.35 -0.75 4.62 4.42 3i5qB1 TRP 1450 HB2 0.08 0.01 0.01 -0.04 3.23 3.29 3i5qB1 TRP 1450 HB3 0.09 0.01 0.19 -0.04 3.23 3.48 3i5qB1 TRP 1450 HD1 0.05 0.04 -0.11 -0.04 7.22 7.16 3i5qB1 TRP 1450 HE1 0.06 0.04 -0.04 -0.04 10.20 10.21 3i5qB1 TRP 1450 HE3 0.07 0.05 -0.32 -0.04 7.59 7.35 3i5qB1 TRP 1450 HZ2 0.07 0.05 -0.05 -0.04 7.44 7.46 3i5qB1 TRP 1450 HZ3 -0.01 -0.01 -0.14 -0.04 7.13 6.92 3i5qB1 TRP 1450 HH2 0.05 0.04 -0.05 -0.04 7.19 7.18 3i5qB1 LEU 1451 H 0.42 0.65 -0.12 -0.55 8.37 8.78 3i5qB1 LEU 1451 HA 0.33 -0.01 0.30 -0.75 4.35 4.21 3i5qB1 LEU 1451 HB2 0.27 -0.05 0.04 -0.04 1.64 1.85 3i5qB1 LEU 1451 HB3 0.19 0.12 0.14 -0.04 1.64 2.05 3i5qB1 LEU 1451 HG 0.26 0.01 -0.29 -0.04 1.64 1.58 3i5qB1 LEU 1451 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3i5qB1 LEU 1451 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 3i5qB1 ILE 1452 H 0.17 0.60 -0.12 -0.55 8.25 8.35 3i5qB1 ILE 1452 HA 0.17 -0.03 0.35 -0.75 4.18 3.92 3i5qB1 ILE 1452 HB 0.09 0.14 0.14 -0.04 1.89 2.23 3i5qB1 ILE 1452 HG12 0.23 -0.07 0.02 -0.04 1.49 1.63 3i5qB1 ILE 1452 HG13 0.16 0.18 0.11 -0.04 1.21 1.62 3i5qB1 ILE 1452 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.90 3i5qB1 ILE 1452 HD13 0.22 -0.03 -0.02 -0.04 0.88 1.01 3i5qB1 HIS 1453 H 0.09 0.53 -0.14 -0.55 8.41 8.34 3i5qB1 HIS 1453 HA -0.01 0.03 0.50 -0.75 4.63 4.38 3i5qB1 HIS 1453 HB2 -0.14 0.12 0.14 -0.04 3.26 3.34 3i5qB1 HIS 1453 HB3 -0.14 -0.05 -0.05 -0.04 3.20 2.92 3i5qB1 HIS 1453 HD2 0.03 0.12 0.01 -0.04 6.97 7.08 3i5qB1 HIS 1453 HE1 -0.12 -0.00 -0.11 -0.04 7.75 7.47 3i5qB1 GLU 1454 H -0.32 0.63 -0.13 -0.55 8.60 8.23 3i5qB1 GLU 1454 HA -0.24 0.02 0.45 -0.75 4.29 3.76 3i5qB1 GLU 1454 HB2 -1.55 0.06 0.08 -0.04 2.09 0.65 3i5qB1 GLU 1454 HB3 -0.22 0.07 0.08 -0.04 1.99 1.87 3i5qB1 GLU 1454 HG2 -0.03 -0.05 -0.07 -0.04 2.34 2.14 3i5qB1 GLU 1454 HG3 0.03 -0.02 -0.07 -0.04 2.34 2.25 3i5qB1 TRP 1455 H 0.06 0.53 -0.17 -0.55 7.97 7.84 3i5qB1 TRP 1455 HA -0.89 -0.02 0.32 -0.75 4.62 3.28 3i5qB1 TRP 1455 HB2 -0.32 0.06 0.08 -0.04 3.23 3.02 3i5qB1 TRP 1455 HB3 -1.18 0.12 0.09 -0.04 3.23 2.21 3i5qB1 TRP 1455 HD1 -1.09 -0.03 0.04 -0.04 7.22 6.10 3i5qB1 TRP 1455 HE1 -0.50 -0.01 -0.05 -0.04 10.20 9.59 3i5qB1 TRP 1455 HE3 -0.22 0.02 -0.09 -0.04 7.59 7.26 3i5qB1 TRP 1455 HZ2 0.02 0.05 -0.05 -0.04 7.44 7.42 3i5qB1 TRP 1455 HZ3 -0.35 -0.01 -0.12 -0.04 7.13 6.61 3i5qB1 TRP 1455 HH2 -0.04 -0.02 -0.09 -0.04 7.19 7.01 3i5qB1 TYR 1456 H -0.09 0.55 -0.14 -0.55 8.29 8.05 3i5qB1 TYR 1456 HA 0.10 0.01 0.27 -0.75 4.56 4.18 3i5qB1 TYR 1456 HB2 0.10 0.04 0.09 -0.04 3.06 3.25 3i5qB1 TYR 1456 HB3 -0.03 0.10 0.16 -0.04 2.98 3.17 3i5qB1 TYR 1456 HD2 0.06 0.03 -0.14 -0.04 7.15 7.06 3i5qB1 TYR 1456 HE2 0.03 0.22 -0.05 -0.04 6.85 7.01 3i5qB1 LYS 1457 H 0.10 0.51 -0.13 -0.55 8.42 8.35 3i5qB1 LYS 1457 HA -0.05 0.02 0.30 -0.75 4.32 3.84 3i5qB1 LYS 1457 HB2 0.07 -0.06 0.11 -0.04 1.87 1.94 3i5qB1 LYS 1457 HB3 0.16 0.02 0.09 -0.04 1.79 2.02 3i5qB1 LYS 1457 HG2 -0.01 0.18 -0.01 -0.04 1.46 1.57 3i5qB1 LYS 1457 HG3 0.01 -0.05 -0.20 -0.04 1.46 1.19 3i5qB1 LYS 1457 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 3i5qB1 LYS 1457 HD3 0.01 0.05 -0.07 -0.04 1.68 1.63 3i5qB1 LYS 1457 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.84 3i5qB1 LYS 1457 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 3i5qB1 SER 1458 H -0.14 0.29 -0.80 -0.55 8.46 7.27 3i5qB1 SER 1458 HA -0.02 0.13 0.86 -0.75 4.49 4.71 3i5qB1 SER 1458 HB2 -0.20 0.12 0.09 -0.04 3.95 3.92 3i5qB1 SER 1458 HB3 0.14 -0.13 0.02 -0.04 3.93 3.93 3i5qB1 ASP 1459 H -0.28 0.48 -0.06 -0.55 8.40 7.99 3i5qB1 ASP 1459 HA -0.39 0.12 0.93 -0.75 4.63 4.53 3i5qB1 ASP 1459 HB2 -1.64 0.05 -0.12 -0.04 2.71 0.95 3i5qB1 ASP 1459 HB3 -0.39 0.11 0.14 -0.04 2.70 2.52 3i5qB1 ARG 1460 H -0.15 0.26 0.15 -0.55 8.46 8.17 3i5qB1 ARG 1460 HA -0.19 0.12 0.45 -0.75 4.34 3.96 3i5qB1 ARG 1460 HB2 -0.10 0.08 0.11 -0.04 1.90 1.96 3i5qB1 ARG 1460 HB3 -0.08 -0.00 0.16 -0.04 1.80 1.84 3i5qB1 ARG 1460 HG2 -0.08 0.00 -0.33 -0.04 1.67 1.22 3i5qB1 ARG 1460 HG3 -0.09 0.01 0.02 -0.04 1.67 1.57 3i5qB1 ARG 1460 HD2 -0.05 0.02 0.00 -0.04 3.22 3.16 3i5qB1 ARG 1460 HD3 -0.04 -0.00 -0.00 -0.04 3.22 3.14 3i5qB1 LYS 1461 H -0.13 0.11 -0.16 -0.55 8.42 7.69 3i5qB1 LYS 1461 HA -0.11 0.09 0.40 -0.75 4.32 3.95 3i5qB1 LYS 1461 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 3i5qB1 LYS 1461 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 3i5qB1 LYS 1461 HG2 -0.05 0.08 -0.20 -0.04 1.46 1.25 3i5qB1 LYS 1461 HG3 -0.06 0.01 0.05 -0.04 1.46 1.42 3i5qB1 LYS 1461 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 3i5qB1 LYS 1461 HD3 0.04 0.11 0.02 -0.04 1.68 1.81 3i5qB1 LYS 1461 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3i5qB1 LYS 1461 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 3i5qB1 PHE 1462 H -0.16 0.38 -0.61 -0.55 8.34 7.40 3i5qB1 PHE 1462 HA -0.50 0.15 0.67 -0.75 4.62 4.18 3i5qB1 PHE 1462 HB2 -0.74 -0.08 -0.04 -0.04 3.15 2.24 3i5qB1 PHE 1462 HB3 -0.55 0.27 0.07 -0.04 3.06 2.81 3i5qB1 PHE 1462 HD2 -1.19 0.05 -0.20 -0.04 7.28 5.90 3i5qB1 PHE 1462 HE2 -0.79 -0.02 -0.05 -0.04 7.38 6.48 3i5qB1 PHE 1462 HZ -0.38 -0.06 -0.02 -0.04 7.32 6.82 3i5qB1 ARG 1463 H -0.23 0.27 0.10 -0.55 8.46 8.05 3i5qB1 ARG 1463 HA -0.26 0.19 0.77 -0.75 4.34 4.29 3i5qB1 ARG 1463 HB2 -0.26 0.00 0.20 -0.04 1.90 1.80 3i5qB1 ARG 1463 HB3 -0.29 -0.07 0.05 -0.04 1.80 1.44 3i5qB1 ARG 1463 HG2 -1.57 -0.04 0.01 -0.04 1.67 0.03 3i5qB1 ARG 1463 HG3 -0.49 0.15 -0.00 -0.04 1.67 1.29 3i5qB1 ARG 1463 HD2 -0.47 -0.09 -0.03 -0.04 3.22 2.59 3i5qB1 ARG 1463 HD3 -0.65 0.04 -0.11 -0.04 3.22 2.47 3i5qB1 ASP 1464 H -0.19 0.76 0.05 -0.55 8.40 8.47 3i5qB1 ASP 1464 HA -0.11 -0.01 0.33 -0.75 4.63 4.09 3i5qB1 ASP 1464 HB2 -0.14 0.08 0.00 -0.04 2.71 2.61 3i5qB1 ASP 1464 HB3 -0.09 -0.03 0.08 -0.04 2.70 2.62 3i5qB1 ILE 1465 H -0.34 0.03 -1.35 -0.55 8.25 6.03 3i5qB1 ILE 1465 HA -0.21 0.19 0.92 -0.75 4.18 4.32 3i5qB1 ILE 1465 HB -1.32 -0.05 0.01 -0.04 1.89 0.50 3i5qB1 ILE 1465 HG12 -0.98 0.51 0.08 -0.04 1.49 1.05 3i5qB1 ILE 1465 HG13 -0.79 -0.03 -0.43 -0.04 1.21 -0.08 3i5qB1 ILE 1465 HG23 -0.50 0.00 -0.14 -0.04 0.93 0.25 3i5qB1 ILE 1465 HD13 -1.25 -0.04 -0.04 -0.04 0.88 -0.49 3i5qB1 ILE 1466 H -0.31 0.31 0.04 -0.55 8.25 7.75 3i5qB1 ILE 1466 HA -0.12 0.08 0.85 -0.75 4.18 4.24 3i5qB1 ILE 1466 HB -0.42 0.06 0.02 -0.04 1.89 1.51 3i5qB1 ILE 1466 HG12 -0.16 0.01 -0.02 -0.04 1.49 1.28 3i5qB1 ILE 1466 HG13 -0.42 0.01 -0.73 -0.04 1.21 0.03 3i5qB1 ILE 1466 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.60 3i5qB1 ILE 1466 HD13 -0.45 -0.01 -0.25 -0.04 0.88 0.13 3i5qB1 SER 1467 H -0.04 0.07 0.13 -0.55 8.46 8.07 3i5qB1 SER 1467 HA 0.09 0.24 0.30 -0.75 4.49 4.36 3i5qB1 SER 1467 HB2 0.05 0.00 0.14 -0.04 3.95 4.09 3i5qB1 SER 1467 HB3 0.01 0.15 0.10 -0.04 3.93 4.14 3i5qB1 TYR 1468 H 0.21 0.20 0.17 -0.55 8.29 8.32 3i5qB1 TYR 1468 HA -0.22 0.15 0.43 -0.75 4.56 4.17 3i5qB1 TYR 1468 HB2 0.10 0.08 0.13 -0.04 3.06 3.32 3i5qB1 TYR 1468 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 3i5qB1 TYR 1468 HD2 0.00 0.00 -0.05 -0.04 7.15 7.07 3i5qB1 TYR 1468 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 3i5qB1 ASN 1469 H -0.01 0.05 -0.23 -0.55 8.53 7.80 3i5qB1 ASN 1469 HA -0.44 0.15 0.59 -0.75 4.76 4.30 3i5qB1 ASN 1469 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.88 3i5qB1 ASN 1469 HB3 -0.02 0.07 0.01 -0.04 2.79 2.81 3i5qB1 ASN 1469 HD21 0.08 0.05 0.00 -0.04 7.03 7.12 3i5qB1 ASN 1469 HD22 0.05 0.00 0.03 -0.04 7.74 7.78 3i5qB1 ASP 1470 H -0.09 0.01 -0.18 -0.55 8.40 7.59 3i5qB1 ASP 1470 HA 0.12 0.09 0.39 -0.75 4.63 4.48 3i5qB1 ASP 1470 HB2 -0.07 -0.07 0.12 -0.04 2.71 2.65 3i5qB1 ASP 1470 HB3 -0.04 0.06 0.19 -0.04 2.70 2.87 3i5qB1 ILE 1471 H -0.39 0.04 -1.11 -0.55 8.25 6.23 3i5qB1 ILE 1471 HA -0.28 0.17 0.94 -0.75 4.18 4.25 3i5qB1 ILE 1471 HB -0.66 0.08 -0.17 -0.04 1.89 1.10 3i5qB1 ILE 1471 HG12 -0.75 -0.02 -0.05 -0.04 1.49 0.64 3i5qB1 ILE 1471 HG13 -0.71 0.01 -0.09 -0.04 1.21 0.37 3i5qB1 ILE 1471 HG23 -0.78 0.02 -0.00 -0.04 0.93 0.12 3i5qB1 ILE 1471 HD13 -0.31 -0.01 -0.05 -0.04 0.88 0.47 3i5qB1 ILE 1472 H -0.53 0.32 0.11 -0.55 8.25 7.59 3i5qB1 ILE 1472 HA -0.10 0.09 0.38 -0.75 4.18 3.79 3i5qB1 ILE 1472 HB -0.27 -0.02 0.09 -0.04 1.89 1.65 3i5qB1 ILE 1472 HG12 -0.70 0.07 0.37 -0.04 1.49 1.19 3i5qB1 ILE 1472 HG13 -0.73 0.04 -0.08 -0.04 1.21 0.40 3i5qB1 ILE 1472 HG23 -0.75 0.05 0.09 -0.04 0.93 0.28 3i5qB1 ILE 1472 HD13 -0.37 -0.03 0.00 -0.04 0.88 0.44 3i5qB1 HIS 1473 H -0.32 0.10 -0.49 -0.55 8.41 7.16 3i5qB1 HIS 1473 HA -0.04 0.07 0.47 -0.75 4.63 4.38 3i5qB1 HIS 1473 HB2 -0.06 0.01 -0.05 -0.04 3.26 3.12 3i5qB1 HIS 1473 HB3 -0.03 -0.04 -0.04 -0.04 3.20 3.05 3i5qB1 HIS 1473 HD2 -0.04 0.01 -0.05 -0.04 6.97 6.84 3i5qB1 HIS 1473 HE1 -0.05 -0.12 -0.15 -0.04 7.75 7.38 3i5qB1 LEU 1474 H 0.03 0.17 -0.28 -0.55 8.37 7.74 3i5qB1 LEU 1474 HA 0.08 -0.05 0.31 -0.75 4.35 3.93 3i5qB1 LEU 1474 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 3i5qB1 LEU 1474 HB3 -0.00 0.16 0.16 -0.04 1.64 1.91 3i5qB1 LEU 1474 HG 0.19 -0.04 -0.35 -0.04 1.64 1.39 3i5qB1 LEU 1474 HD13 0.14 0.01 -0.14 -0.04 0.93 0.90 3i5qB1 LEU 1474 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.95 3i5qB1 LYS 1475 H 0.08 0.13 0.32 -0.55 8.42 8.40 3i5qB1 LYS 1475 HA 0.10 0.18 0.77 -0.75 4.32 4.61 3i5qB1 LYS 1475 HB2 0.05 -0.06 0.11 -0.04 1.87 1.93 3i5qB1 LYS 1475 HB3 0.05 -0.06 0.06 -0.04 1.79 1.80 3i5qB1 LYS 1475 HG2 0.04 0.06 -0.12 -0.04 1.46 1.40 3i5qB1 LYS 1475 HG3 0.06 0.36 0.06 -0.04 1.46 1.90 3i5qB1 LYS 1475 HD2 0.03 -0.06 0.03 -0.04 1.69 1.66 3i5qB1 LYS 1475 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 3i5qB1 LYS 1475 HE2 0.02 0.07 0.02 -0.04 2.99 3.06 3i5qB1 LYS 1475 HE3 0.05 0.02 0.05 -0.04 2.99 3.06 3i5qB1 GLU 1476 H 0.08 0.15 0.11 -0.55 8.60 8.39 3i5qB1 GLU 1476 HA 0.14 0.11 0.51 -0.75 4.29 4.29 3i5qB1 GLU 1476 HB2 0.06 -0.03 0.03 -0.04 2.09 2.10 3i5qB1 GLU 1476 HB3 0.08 0.04 -0.05 -0.04 1.99 2.02 3i5qB1 GLU 1476 HG2 0.09 0.04 0.13 -0.04 2.34 2.57 3i5qB1 GLU 1476 HG3 0.07 0.03 -0.20 -0.04 2.34 2.19 3i5qB1 TYR 1477 H 0.26 0.18 0.02 -0.55 8.29 8.19 3i5qB1 TYR 1477 HA 0.07 0.05 0.25 -0.75 4.56 4.18 3i5qB1 TYR 1477 HB2 0.11 0.03 -0.05 -0.04 3.06 3.10 3i5qB1 TYR 1477 HB3 0.10 0.03 0.10 -0.04 2.98 3.16 3i5qB1 TYR 1477 HD2 0.08 0.01 -0.20 -0.04 7.15 7.00 3i5qB1 TYR 1477 HE2 0.08 -0.03 -0.13 -0.04 6.85 6.73 3i5qB1 LYS 1478 H -0.60 0.25 0.19 -0.55 8.42 7.70 3i5qB1 LYS 1478 HA -0.26 0.20 0.56 -0.75 4.32 4.06 3i5qB1 LYS 1478 HB2 -0.16 -0.10 0.09 -0.04 1.87 1.65 3i5qB1 LYS 1478 HB3 -0.13 -0.05 0.12 -0.04 1.79 1.69 3i5qB1 LYS 1478 HG2 -0.04 0.09 0.05 -0.04 1.46 1.52 3i5qB1 LYS 1478 HG3 -0.05 0.13 -0.49 -0.04 1.46 1.01 3i5qB1 LYS 1478 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.56 3i5qB1 LYS 1478 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 3i5qB1 LYS 1478 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3i5qB1 LYS 1478 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 3i5qB1 ILE 1479 H -0.17 0.26 0.12 -0.55 8.25 7.92 3i5qB1 ILE 1479 HA -0.12 0.07 0.34 -0.75 4.18 3.71 3i5qB1 ILE 1479 HB -0.03 0.01 0.08 -0.04 1.89 1.91 3i5qB1 ILE 1479 HG12 0.11 0.00 0.04 -0.04 1.49 1.60 3i5qB1 ILE 1479 HG13 0.01 -0.05 0.10 -0.04 1.21 1.23 3i5qB1 ILE 1479 HG23 0.04 0.02 -0.00 -0.04 0.93 0.94 3i5qB1 ILE 1479 HD13 0.05 0.03 0.01 -0.04 0.88 0.93 3i5qB1 ASP 1480 H -0.12 0.02 -0.30 -0.55 8.40 7.45 3i5qB1 ASP 1480 HA -0.04 0.21 0.68 -0.75 4.63 4.72 3i5qB1 ASP 1480 HB2 -0.04 0.06 0.00 -0.04 2.71 2.69 3i5qB1 ASP 1480 HB3 -0.04 0.03 0.03 -0.04 2.70 2.69 3i5qB1 ASN 1481 H -0.18 -0.00 -0.20 -0.55 8.53 7.60 3i5qB1 ASN 1481 HA -0.05 0.13 0.49 -0.75 4.76 4.57 3i5qB1 ASN 1481 HB2 -0.21 -0.25 0.17 -0.04 2.88 2.55 3i5qB1 ASN 1481 HB3 -0.04 0.01 0.10 -0.04 2.79 2.83 3i5qB1 ASN 1481 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 3i5qB1 ASN 1481 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 3i5qB1 ASP 1482 H -0.09 0.15 -0.81 -0.55 8.40 7.09 3i5qB1 ASP 1482 HA 0.18 0.05 0.23 -0.75 4.63 4.34 3i5qB1 ASP 1482 HB2 0.06 0.07 0.08 -0.04 2.71 2.88 3i5qB1 ASP 1482 HB3 0.10 0.09 0.18 -0.04 2.70 3.03 3i5qB1 PRO 1483 HA -0.00 0.10 0.44 -0.51 4.44 4.46 3i5qB1 PRO 1483 HB2 -0.08 0.00 0.02 -0.04 2.28 2.18 3i5qB1 PRO 1483 HB3 -0.06 0.15 0.16 -0.04 2.02 2.23 3i5qB1 PRO 1483 HG2 0.02 0.02 0.14 -0.04 2.03 2.16 3i5qB1 PRO 1483 HG3 0.01 0.18 0.21 -0.04 2.03 2.40 3i5qB1 PRO 1483 HD2 0.16 -0.06 0.21 -0.04 3.68 3.96 3i5qB1 PRO 1483 HD3 0.14 0.22 0.24 -0.04 3.65 4.21 3i5qB1 ILE 1484 H 0.03 0.14 -0.04 -0.55 8.25 7.82 3i5qB1 ILE 1484 HA -0.17 0.14 0.45 -0.75 4.18 3.85 3i5qB1 ILE 1484 HB -0.04 -0.06 -0.00 -0.04 1.89 1.75 3i5qB1 ILE 1484 HG12 -0.37 0.08 -0.00 -0.04 1.49 1.16 3i5qB1 ILE 1484 HG13 -0.09 -0.03 0.04 -0.04 1.21 1.09 3i5qB1 ILE 1484 HG23 -0.29 0.02 -0.13 -0.04 0.93 0.48 3i5qB1 ILE 1484 HD13 -0.58 0.00 -0.03 -0.04 0.88 0.22 3i5qB1 GLU 1485 H 0.12 0.01 -0.47 -0.55 8.60 7.71 3i5qB1 GLU 1485 HA 0.12 0.03 0.37 -0.75 4.29 4.05 3i5qB1 GLU 1485 HB2 0.15 -0.10 0.09 -0.04 2.09 2.19 3i5qB1 GLU 1485 HB3 0.08 0.36 0.18 -0.04 1.99 2.57 3i5qB1 GLU 1485 HG2 0.05 0.10 0.04 -0.04 2.34 2.48 3i5qB1 GLU 1485 HG3 0.05 0.01 -0.22 -0.04 2.34 2.13 3i5qB1 LYS 1486 H 0.04 0.57 -0.03 -0.55 8.42 8.44 3i5qB1 LYS 1486 HA 0.00 0.01 0.34 -0.75 4.32 3.92 3i5qB1 LYS 1486 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 3i5qB1 LYS 1486 HB3 0.01 0.07 0.19 -0.04 1.79 2.02 3i5qB1 LYS 1486 HG2 -0.00 0.03 -0.25 -0.04 1.46 1.19 3i5qB1 LYS 1486 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 3i5qB1 LYS 1486 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3i5qB1 LYS 1486 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 3i5qB1 LYS 1486 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.96 3i5qB1 LYS 1486 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3i5qB1 TYR 1487 H 0.08 0.61 -0.10 -0.55 8.29 8.34 3i5qB1 TYR 1487 HA -0.08 0.01 0.34 -0.75 4.56 4.08 3i5qB1 TYR 1487 HB2 -0.16 0.04 0.09 -0.04 3.06 2.98 3i5qB1 TYR 1487 HB3 -0.16 0.04 0.12 -0.04 2.98 2.94 3i5qB1 TYR 1487 HD2 -0.12 0.07 -0.07 -0.04 7.15 6.99 3i5qB1 TYR 1487 HE2 -0.09 0.01 -0.10 -0.04 6.85 6.64 3i5qB1 VAL 1488 H 0.09 0.46 -0.35 -0.55 8.24 7.89 3i5qB1 VAL 1488 HA -0.14 0.31 0.52 -0.75 4.13 4.07 3i5qB1 VAL 1488 HB 0.08 0.13 0.13 -0.04 2.12 2.42 3i5qB1 VAL 1488 HG13 0.06 -0.06 -0.33 -0.04 0.97 0.59 3i5qB1 VAL 1488 HG23 0.18 0.04 0.05 -0.04 0.95 1.18 3i5qB1 LYS 1489 H -0.02 0.57 -0.13 -0.55 8.42 8.28 3i5qB1 LYS 1489 HA -0.03 -0.01 0.50 -0.75 4.32 4.03 3i5qB1 LYS 1489 HB2 -0.02 0.15 0.15 -0.04 1.87 2.11 3i5qB1 LYS 1489 HB3 -0.02 -0.07 0.17 -0.04 1.79 1.83 3i5qB1 LYS 1489 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 3i5qB1 LYS 1489 HG3 0.02 0.08 -0.02 -0.04 1.46 1.49 3i5qB1 LYS 1489 HD2 0.01 0.00 -0.08 -0.04 1.69 1.57 3i5qB1 LYS 1489 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 3i5qB1 LYS 1489 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3i5qB1 LYS 1489 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 3i5qB1 ASN 1490 H -0.18 0.08 -0.89 -0.55 8.53 6.99 3i5qB1 ASN 1490 HA -0.10 0.13 0.92 -0.75 4.76 4.95 3i5qB1 ASN 1490 HB2 -0.18 0.13 0.06 -0.04 2.88 2.85 3i5qB1 ASN 1490 HB3 -0.15 -0.05 -0.03 -0.04 2.79 2.52 3i5qB1 ASN 1490 HD21 -0.04 -0.07 -0.07 -0.04 7.03 6.81 3i5qB1 ASN 1490 HD22 -0.06 -0.00 -0.11 -0.04 7.74 7.53 3i5qB1 SER 1491 H -0.41 0.43 0.32 -0.55 8.46 8.24 3i5qB1 SER 1491 HA -0.19 0.16 0.90 -0.75 4.49 4.61 3i5qB1 SER 1491 HB2 -1.07 0.07 0.04 -0.04 3.95 2.95 3i5qB1 SER 1491 HB3 -0.27 -0.06 0.15 -0.04 3.93 3.71 3i5qB1 GLY 1492 H -0.17 0.25 0.12 -0.55 8.43 8.08 3i5qB1 GLY 1492 HA2 -0.04 0.04 0.38 -0.51 4.01 3.88 3i5qB1 GLY 1492 HA3 -0.04 0.12 0.85 -0.51 4.01 4.43 3i5qB1 ASN 1493 H 0.03 0.13 0.12 -0.55 8.53 8.26 3i5qB1 ASN 1493 HA 0.12 0.25 0.78 -0.75 4.76 5.15 3i5qB1 ASN 1493 HB2 0.13 -0.01 0.16 -0.04 2.88 3.12 3i5qB1 ASN 1493 HB3 0.08 0.04 0.02 -0.04 2.79 2.88 3i5qB1 ASN 1493 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.00 3i5qB1 ASN 1493 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 3i5qB1 ASN 1494 H 0.07 0.19 -0.35 -0.55 8.53 7.89 3i5qB1 ASN 1494 HA 0.09 0.10 0.84 -0.75 4.76 5.03 3i5qB1 ASN 1494 HB2 0.05 -0.01 0.06 -0.04 2.88 2.93 3i5qB1 ASN 1494 HB3 0.06 0.10 0.15 -0.04 2.79 3.06 3i5qB1 ASN 1494 HD21 0.04 -0.02 -0.02 -0.04 7.03 7.00 3i5qB1 ASN 1494 HD22 0.04 0.02 0.01 -0.04 7.74 7.76 3i5qB1 LEU 1495 H 0.13 0.26 0.05 -0.55 8.37 8.26 3i5qB1 LEU 1495 HA 0.02 0.19 0.49 -0.75 4.35 4.29 3i5qB1 LEU 1495 HB2 0.18 0.02 -0.03 -0.04 1.64 1.77 3i5qB1 LEU 1495 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 3i5qB1 LEU 1495 HG 0.16 0.08 -0.11 -0.04 1.64 1.73 3i5qB1 LEU 1495 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.88 3i5qB1 LEU 1495 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 3i5qB1 GLY 1496 H 0.08 -0.06 -0.41 -0.55 8.43 7.50 3i5qB1 GLY 1496 HA2 0.07 -0.01 0.23 -0.51 4.01 3.79 3i5qB1 GLY 1496 HA3 0.07 0.18 0.64 -0.51 4.01 4.39 3i5qB1 ILE 1497 H 0.09 0.09 0.10 -0.55 8.25 7.98 3i5qB1 ILE 1497 HA 0.10 0.05 0.36 -0.75 4.18 3.94 3i5qB1 ILE 1497 HB 0.11 -0.02 0.11 -0.04 1.89 2.05 3i5qB1 ILE 1497 HG12 0.10 -0.06 0.08 -0.04 1.49 1.56 3i5qB1 ILE 1497 HG13 0.13 0.13 -0.19 -0.04 1.21 1.24 3i5qB1 ILE 1497 HG23 0.07 -0.00 0.03 -0.04 0.93 0.99 3i5qB1 ILE 1497 HD13 0.09 0.00 0.01 -0.04 0.88 0.94 3i5qB1 CYS 1498 H 0.10 0.07 0.13 -0.55 8.50 8.26 3i5qB1 CYS 1498 HA 0.03 -0.04 0.34 -0.75 4.58 4.16 3i5qB1 CYS 1498 HB2 0.08 0.05 0.08 -0.04 2.97 3.14 3i5qB1 CYS 1498 HB3 -0.35 -0.08 0.04 -0.04 2.97 2.54 3i5qB1 PHE 1499 H 0.03 0.00 0.20 -0.55 8.34 8.02 3i5qB1 PHE 1499 HA -0.01 0.24 1.05 -0.75 4.62 5.15 3i5qB1 PHE 1499 HB2 0.10 0.10 0.03 -0.04 3.15 3.34 3i5qB1 PHE 1499 HB3 -0.08 -0.13 0.15 -0.04 3.06 2.96 3i5qB1 PHE 1499 HD2 -0.53 -0.10 -0.06 -0.04 7.28 6.55 3i5qB1 PHE 1499 HE2 -0.49 -0.04 -0.08 -0.04 7.38 6.73 3i5qB1 PHE 1499 HZ -0.11 0.05 -0.07 -0.04 7.32 7.16 3i5qB1 TYR 1500 H -0.33 0.23 0.09 -0.55 8.29 7.73 3i5qB1 TYR 1500 HA -0.14 0.07 0.85 -0.75 4.56 4.59 3i5qB1 TYR 1500 HB2 -0.19 0.02 -0.04 -0.04 3.06 2.81 3i5qB1 TYR 1500 HB3 -0.13 0.15 0.02 -0.04 2.98 2.98 3i5qB1 TYR 1500 HD2 -0.06 0.11 -0.22 -0.04 7.15 6.93 3i5qB1 TYR 1500 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 3i5qB1 LYS 1501 H 0.05 0.21 0.08 -0.55 8.42 8.21 3i5qB1 LYS 1501 HA 0.06 0.04 0.59 -0.75 4.32 4.26 3i5qB1 LYS 1501 HB2 0.18 -0.07 0.00 -0.04 1.87 1.93 3i5qB1 LYS 1501 HB3 0.05 0.12 0.02 -0.04 1.79 1.94 3i5qB1 LYS 1501 HG2 0.07 0.30 -0.32 -0.04 1.46 1.46 3i5qB1 LYS 1501 HG3 0.15 -0.09 -0.01 -0.04 1.46 1.46 3i5qB1 LYS 1501 HD2 0.13 -0.09 -0.11 -0.04 1.69 1.59 3i5qB1 LYS 1501 HD3 0.06 0.04 -0.14 -0.04 1.68 1.60 3i5qB1 LYS 1501 HE2 0.07 0.08 -0.07 -0.04 2.99 3.03 3i5qB1 LYS 1501 HE3 0.13 -0.04 -0.05 -0.04 2.99 2.99 3i5qB1 GLU 1502 H 0.04 0.07 0.06 -0.55 8.60 8.22 3i5qB1 GLU 1502 HA -0.02 0.14 0.14 -0.75 4.29 3.80