============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 17 0.840 37.350 -44.159 0.825 -99.200 -91.000 HIS 49 0.900 31.877 -51.337 -7.681 -99.200 -91.000 PHE 50 1.000 32.186 -41.044 -5.260 -99.200 -91.000 PHE 67 1.000 28.348 -54.406 0.988 -99.200 -91.000 PHE 68 1.000 33.608 -48.886 3.025 -99.200 -91.000 HIS 71 0.900 23.236 -42.794 1.376 -99.200 -91.000 TYR 72 0.840 29.789 -40.847 3.688 -99.200 -91.000 PHE 79 1.000 34.753 -27.519 -1.180 -99.200 -91.000 TRP 89 1.040 47.244 -42.502 -6.071 -99.200 -91.000 TRP6 89 1.020 48.002 -42.215 -3.861 -99.200 -91.000 PHE 100 1.000 36.471 -37.668 -6.752 -99.200 -91.000 PHE 102 1.000 32.132 -37.639 -0.077 -99.200 -91.000 TRP 111 1.040 31.340 -35.056 17.484 -99.200 -91.000 TRP6 111 1.020 30.043 -36.884 18.215 -99.200 -91.000 HIS 116 0.900 34.532 -39.636 3.965 -99.200 -91.000 PHE 118 1.000 36.322 -40.983 -2.494 -99.200 -91.000 PHE 133 1.000 27.766 -36.356 -13.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqcA1 SER 1264 HA -0.02 -0.08 0.19 -0.75 4.49 3.82 3hqcA1 SER 1264 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 3hqcA1 SER 1264 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.90 3hqcA1 THR 1265 H -0.02 0.07 0.10 -0.55 8.28 7.88 3hqcA1 THR 1265 HA -0.01 0.20 0.66 -0.75 4.39 4.49 3hqcA1 THR 1265 HB -0.01 -0.03 0.15 -0.04 4.32 4.39 3hqcA1 THR 1265 HG23 -0.01 0.05 0.06 -0.04 1.22 1.28 3hqcA1 ALA 1266 H -0.01 0.19 0.16 -0.55 8.40 8.20 3hqcA1 ALA 1266 HA -0.02 0.14 0.34 -0.75 4.34 4.04 3hqcA1 ALA 1266 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3hqcA1 ALA 1267 H -0.01 0.09 -0.08 -0.55 8.40 7.85 3hqcA1 ALA 1267 HA -0.02 0.11 0.27 -0.75 4.34 3.95 3hqcA1 ALA 1267 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3hqcA1 ASP 1268 H -0.02 0.03 -0.31 -0.55 8.40 7.56 3hqcA1 ASP 1268 HA -0.02 0.09 0.44 -0.75 4.63 4.39 3hqcA1 ASP 1268 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 3hqcA1 ASP 1268 HB3 -0.02 -0.08 0.09 -0.04 2.70 2.65 3hqcA1 LEU 1269 H -0.02 0.67 -0.10 -0.55 8.37 8.37 3hqcA1 LEU 1269 HA -0.03 0.01 0.38 -0.75 4.35 3.96 3hqcA1 LEU 1269 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 3hqcA1 LEU 1269 HB3 -0.03 -0.01 -0.10 -0.04 1.64 1.46 3hqcA1 LEU 1269 HG -0.02 0.06 -0.18 -0.04 1.64 1.46 3hqcA1 LEU 1269 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3hqcA1 LEU 1269 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 3hqcA1 LEU 1270 H -0.03 0.62 -0.14 -0.55 8.37 8.28 3hqcA1 LEU 1270 HA -0.06 0.03 0.30 -0.75 4.35 3.87 3hqcA1 LEU 1270 HB2 -0.03 0.05 0.12 -0.04 1.64 1.74 3hqcA1 LEU 1270 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.56 3hqcA1 LEU 1270 HG -0.03 0.14 0.07 -0.04 1.64 1.78 3hqcA1 LEU 1270 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3hqcA1 LEU 1270 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.78 3hqcA1 ARG 1271 H -0.03 0.42 -0.28 -0.55 8.46 8.01 3hqcA1 ARG 1271 HA -0.04 0.01 0.52 -0.75 4.34 4.08 3hqcA1 ARG 1271 HB2 -0.03 0.15 0.18 -0.04 1.90 2.16 3hqcA1 ARG 1271 HB3 -0.03 -0.10 0.08 -0.04 1.80 1.70 3hqcA1 ARG 1271 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.64 3hqcA1 ARG 1271 HG3 -0.02 0.23 0.12 -0.04 1.67 1.96 3hqcA1 ARG 1271 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3hqcA1 ARG 1271 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3hqcA1 GLN 1272 H -0.04 0.46 -0.25 -0.55 8.47 8.10 3hqcA1 GLN 1272 HA -0.04 0.00 0.46 -0.75 4.36 4.03 3hqcA1 GLN 1272 HB2 -0.04 0.00 0.17 -0.04 2.15 2.23 3hqcA1 GLN 1272 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 3hqcA1 GLN 1272 HG2 -0.04 0.00 0.01 -0.04 2.40 2.33 3hqcA1 GLN 1272 HG3 -0.03 0.00 0.01 -0.04 2.39 2.32 3hqcA1 GLN 1272 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.84 3hqcA1 GLN 1272 HE22 -0.03 -0.03 -0.15 -0.04 7.69 7.44 3hqcA1 GLY 1273 H -0.07 0.36 -0.37 -0.55 8.43 7.80 3hqcA1 GLY 1273 HA2 -0.15 0.04 0.37 -0.51 4.01 3.76 3hqcA1 GLY 1273 HA3 -0.10 0.14 0.47 -0.51 4.01 4.01 3hqcA1 ALA 1274 H -0.16 0.51 0.39 -0.55 8.40 8.59 3hqcA1 ALA 1274 HA -0.09 0.17 0.93 -0.75 4.34 4.59 3hqcA1 ALA 1274 HB3 -0.25 -0.01 0.04 -0.04 1.41 1.15 3hqcA1 ALA 1275 H -0.01 0.25 0.24 -0.55 8.40 8.33 3hqcA1 ALA 1275 HA 0.09 0.37 1.14 -0.75 4.34 5.19 3hqcA1 ALA 1275 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 3hqcA1 CYS 1276 H 0.16 0.64 0.37 -0.55 8.50 9.12 3hqcA1 CYS 1276 HA 0.10 0.12 0.57 -0.75 4.58 4.62 3hqcA1 CYS 1276 HB2 0.06 -0.07 0.21 -0.04 2.97 3.12 3hqcA1 CYS 1276 HB3 0.06 0.09 -0.13 -0.04 2.97 2.95 3hqcA1 SER 1277 H 0.09 0.13 0.20 -0.55 8.46 8.33 3hqcA1 SER 1277 HA 0.07 0.30 0.98 -0.75 4.49 5.08 3hqcA1 SER 1277 HB2 0.05 -0.06 0.12 -0.04 3.95 4.02 3hqcA1 SER 1277 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 3hqcA1 VAL 1278 H 0.07 0.64 0.39 -0.55 8.24 8.80 3hqcA1 VAL 1278 HA 0.06 0.04 0.68 -0.75 4.13 4.17 3hqcA1 VAL 1278 HB 0.11 0.10 0.08 -0.04 2.12 2.37 3hqcA1 VAL 1278 HG13 -0.05 -0.04 -0.27 -0.04 0.97 0.57 3hqcA1 VAL 1278 HG23 0.07 0.00 -0.24 -0.04 0.95 0.74 3hqcA1 LEU 1279 H 0.06 0.57 0.25 -0.55 8.37 8.71 3hqcA1 LEU 1279 HA 0.04 0.26 0.88 -0.75 4.35 4.77 3hqcA1 LEU 1279 HB2 -0.11 -0.14 0.15 -0.04 1.64 1.49 3hqcA1 LEU 1279 HB3 -0.19 0.08 -0.17 -0.04 1.64 1.32 3hqcA1 LEU 1279 HG 0.04 -0.05 -0.11 -0.04 1.64 1.47 3hqcA1 LEU 1279 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 3hqcA1 LEU 1279 HD23 0.03 0.03 -0.19 -0.04 0.89 0.71 3hqcA1 TYR 1280 H 0.11 0.84 0.24 -0.55 8.29 8.92 3hqcA1 TYR 1280 HA -0.18 0.08 0.77 -0.75 4.56 4.48 3hqcA1 TYR 1280 HB2 0.09 -0.02 -0.01 -0.04 3.06 3.07 3hqcA1 TYR 1280 HB3 -0.12 -0.02 0.15 -0.04 2.98 2.96 3hqcA1 TYR 1280 HD2 -0.35 0.09 -0.06 -0.04 7.15 6.78 3hqcA1 TYR 1280 HE2 -0.13 -0.02 -0.10 -0.04 6.85 6.56 3hqcA1 LEU 1281 H -0.30 0.57 0.41 -0.55 8.37 8.50 3hqcA1 LEU 1281 HA -0.46 0.11 0.35 -0.75 4.35 3.60 3hqcA1 LEU 1281 HB2 -0.39 -0.01 -0.08 -0.04 1.64 1.11 3hqcA1 LEU 1281 HB3 -0.52 0.01 -0.10 -0.04 1.64 0.99 3hqcA1 LEU 1281 HG -0.50 -0.08 -0.19 -0.04 1.64 0.83 3hqcA1 LEU 1281 HD13 -0.39 -0.00 -0.23 -0.04 0.93 0.26 3hqcA1 LEU 1281 HD23 -1.68 0.01 -0.19 -0.04 0.89 -1.01 3hqcA1 THR 1282 H -0.30 0.34 0.26 -0.55 8.28 8.03 3hqcA1 THR 1282 HA -0.34 0.16 0.42 -0.75 4.39 3.88 3hqcA1 THR 1282 HB -0.18 0.21 -0.21 -0.04 4.32 4.10 3hqcA1 THR 1282 HG23 -0.16 -0.03 -0.26 -0.04 1.22 0.72 3hqcA1 SER 1283 H -0.21 0.30 0.18 -0.55 8.46 8.17 3hqcA1 SER 1283 HA -0.26 0.00 0.84 -0.75 4.49 4.32 3hqcA1 SER 1283 HB2 -0.31 0.01 -0.05 -0.04 3.95 3.56 3hqcA1 SER 1283 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 3hqcA1 VAL 1284 H -0.24 0.65 0.27 -0.55 8.24 8.37 3hqcA1 VAL 1284 HA -0.11 0.00 0.88 -0.75 4.13 4.15 3hqcA1 VAL 1284 HB -0.08 0.00 0.03 -0.04 2.12 2.03 3hqcA1 VAL 1284 HG13 -0.09 0.04 -0.23 -0.04 0.97 0.64 3hqcA1 VAL 1284 HG23 -0.10 0.00 -0.13 -0.04 0.95 0.68 3hqcA1 GLU 1285 H -0.07 0.19 0.16 -0.55 8.60 8.33 3hqcA1 GLU 1285 HA -0.08 0.15 0.76 -0.75 4.29 4.36 3hqcA1 GLU 1285 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 3hqcA1 GLU 1285 HB3 -0.02 0.02 0.12 -0.04 1.99 2.06 3hqcA1 GLU 1285 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 3hqcA1 GLU 1285 HG3 -0.03 0.08 0.06 -0.04 2.34 2.40 3hqcA1 THR 1286 H -0.05 0.65 0.20 -0.55 8.28 8.53 3hqcA1 THR 1286 HA -0.03 0.21 0.86 -0.75 4.39 4.68 3hqcA1 THR 1286 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 3hqcA1 THR 1286 HG23 -0.07 0.03 -0.23 -0.04 1.22 0.91 3hqcA1 GLU 1287 H -0.00 0.14 0.00 -0.55 8.60 8.20 3hqcA1 GLU 1287 HA 0.01 0.08 0.68 -0.75 4.29 4.31 3hqcA1 GLU 1287 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 3hqcA1 GLU 1287 HB3 0.04 0.04 0.09 -0.04 1.99 2.11 3hqcA1 GLU 1287 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 3hqcA1 GLU 1287 HG3 0.07 0.06 0.03 -0.04 2.34 2.46 3hqcA1 SER 1288 H 0.01 0.15 0.17 -0.55 8.46 8.25 3hqcA1 SER 1288 HA -0.00 0.03 0.31 -0.75 4.49 4.08 3hqcA1 SER 1288 HB2 0.00 0.14 -0.10 -0.04 3.95 3.95 3hqcA1 SER 1288 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 3hqcA1 LEU 1289 H -0.02 0.16 -0.42 -0.55 8.37 7.54 3hqcA1 LEU 1289 HA -0.03 0.14 0.79 -0.75 4.35 4.49 3hqcA1 LEU 1289 HB2 -0.04 0.03 -0.17 -0.04 1.64 1.41 3hqcA1 LEU 1289 HB3 -0.05 -0.09 -0.14 -0.04 1.64 1.32 3hqcA1 LEU 1289 HG -0.02 0.19 -0.33 -0.04 1.64 1.43 3hqcA1 LEU 1289 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 3hqcA1 LEU 1289 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 3hqcA1 THR 1290 H -0.06 0.11 0.07 -0.55 8.28 7.84 3hqcA1 THR 1290 HA -0.11 0.17 0.51 -0.75 4.39 4.21 3hqcA1 THR 1290 HB -0.15 0.02 0.14 -0.04 4.32 4.29 3hqcA1 THR 1290 HG23 -0.05 0.04 0.04 -0.04 1.22 1.21 3hqcA1 GLY 1291 H -0.40 0.21 0.12 -0.55 8.43 7.81 3hqcA1 GLY 1291 HA2 -0.47 0.08 0.30 -0.51 4.01 3.42 3hqcA1 GLY 1291 HA3 -1.92 0.11 0.27 -0.51 4.01 1.97 3hqcA1 PRO 1292 HA 0.06 0.08 0.45 -0.51 4.44 4.51 3hqcA1 PRO 1292 HB2 -0.05 0.03 -0.02 -0.04 2.28 2.21 3hqcA1 PRO 1292 HB3 0.04 0.08 0.05 -0.04 2.02 2.16 3hqcA1 PRO 1292 HG2 -0.02 0.10 0.04 -0.04 2.03 2.11 3hqcA1 PRO 1292 HG3 0.12 0.08 0.03 -0.04 2.03 2.22 3hqcA1 PRO 1292 HD2 -0.27 0.04 0.03 -0.04 3.68 3.44 3hqcA1 PRO 1292 HD3 -0.75 0.12 0.14 -0.04 3.65 3.11 3hqcA1 GLN 1293 H -0.12 0.09 -0.41 -0.55 8.47 7.49 3hqcA1 GLN 1293 HA -0.03 0.07 0.41 -0.75 4.36 4.05 3hqcA1 GLN 1293 HB2 -0.07 0.03 0.05 -0.04 2.15 2.12 3hqcA1 GLN 1293 HB3 -0.04 0.06 -0.05 -0.04 2.02 1.94 3hqcA1 GLN 1293 HG2 -0.03 0.05 0.01 -0.04 2.40 2.39 3hqcA1 GLN 1293 HG3 -0.05 -0.05 -0.00 -0.04 2.39 2.25 3hqcA1 GLN 1293 HE21 -0.02 0.06 0.02 -0.04 6.97 6.98 3hqcA1 GLN 1293 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 3hqcA1 ALA 1294 H -0.10 0.57 -0.28 -0.55 8.40 8.04 3hqcA1 ALA 1294 HA -0.04 0.03 0.35 -0.75 4.34 3.92 3hqcA1 ALA 1294 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.34 3hqcA1 VAL 1295 H 0.04 0.56 -0.13 -0.55 8.24 8.16 3hqcA1 VAL 1295 HA 0.03 -0.00 0.34 -0.75 4.13 3.74 3hqcA1 VAL 1295 HB 0.15 0.10 0.01 -0.04 2.12 2.34 3hqcA1 VAL 1295 HG13 0.09 0.00 -0.29 -0.04 0.97 0.73 3hqcA1 VAL 1295 HG23 0.28 0.03 -0.15 -0.04 0.95 1.06 3hqcA1 ALA 1296 H 0.02 0.60 -0.23 -0.55 8.40 8.24 3hqcA1 ALA 1296 HA 0.02 -0.06 0.41 -0.75 4.34 3.96 3hqcA1 ALA 1296 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3hqcA1 ARG 1297 H -0.01 0.55 -0.27 -0.55 8.46 8.17 3hqcA1 ARG 1297 HA -0.01 0.03 0.41 -0.75 4.34 4.01 3hqcA1 ARG 1297 HB2 -0.02 0.03 0.07 -0.04 1.90 1.94 3hqcA1 ARG 1297 HB3 -0.03 0.12 0.15 -0.04 1.80 2.00 3hqcA1 ARG 1297 HG2 -0.03 0.03 -0.06 -0.04 1.67 1.57 3hqcA1 ARG 1297 HG3 -0.04 -0.06 -0.31 -0.04 1.67 1.21 3hqcA1 ARG 1297 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 3hqcA1 ARG 1297 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 3hqcA1 ALA 1298 H -0.04 0.56 -0.15 -0.55 8.40 8.22 3hqcA1 ALA 1298 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 3hqcA1 ALA 1298 HB3 -0.10 0.02 -0.04 -0.04 1.41 1.25 3hqcA1 SER 1299 H -0.01 0.60 -0.19 -0.55 8.46 8.31 3hqcA1 SER 1299 HA 0.01 -0.00 0.35 -0.75 4.49 4.10 3hqcA1 SER 1299 HB2 0.03 0.11 0.07 -0.04 3.95 4.11 3hqcA1 SER 1299 HB3 0.05 -0.02 -0.06 -0.04 3.93 3.86 3hqcA1 SER 1300 H 0.00 0.53 -0.27 -0.55 8.46 8.18 3hqcA1 SER 1300 HA 0.02 0.02 0.39 -0.75 4.49 4.17 3hqcA1 SER 1300 HB2 -0.00 0.12 0.17 -0.04 3.95 4.20 3hqcA1 SER 1300 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 3hqcA1 ALA 1301 H -0.01 0.48 -0.20 -0.55 8.40 8.11 3hqcA1 ALA 1301 HA -0.01 0.02 0.32 -0.75 4.34 3.91 3hqcA1 ALA 1301 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3hqcA1 ALA 1302 H -0.00 0.57 -0.16 -0.55 8.40 8.26 3hqcA1 ALA 1302 HA 0.03 0.02 0.31 -0.75 4.34 3.93 3hqcA1 ALA 1302 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 3hqcA1 LEU 1303 H 0.10 0.56 -0.22 -0.55 8.37 8.27 3hqcA1 LEU 1303 HA 0.16 0.10 0.50 -0.75 4.35 4.35 3hqcA1 LEU 1303 HB2 0.06 0.07 0.08 -0.04 1.64 1.81 3hqcA1 LEU 1303 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 3hqcA1 LEU 1303 HG 0.21 -0.02 -0.03 -0.04 1.64 1.75 3hqcA1 LEU 1303 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.80 3hqcA1 LEU 1303 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 3hqcA1 SER 1304 H 0.04 0.30 -0.35 -0.55 8.46 7.91 3hqcA1 SER 1304 HA 0.01 0.00 0.71 -0.75 4.49 4.46 3hqcA1 SER 1304 HB2 0.01 0.00 0.08 -0.04 3.95 3.99 3hqcA1 SER 1304 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 3hqcA1 CYS 1305 H 0.06 0.26 -0.25 -0.55 8.50 8.02 3hqcA1 CYS 1305 HA 0.01 0.00 0.39 -0.75 4.58 4.23 3hqcA1 CYS 1305 HB2 0.02 0.00 0.12 -0.04 2.97 3.07 3hqcA1 CYS 1305 HB3 0.08 0.00 0.06 -0.04 2.97 3.07 3hqcA1 SER 1306 H 0.01 0.08 0.08 -0.55 8.46 8.09 3hqcA1 SER 1306 HA 0.01 0.19 0.41 -0.75 4.49 4.35 3hqcA1 SER 1306 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 3hqcA1 SER 1306 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 3hqcA1 THR 1310 HA 0.12 -0.01 0.26 -0.75 4.39 4.01 3hqcA1 THR 1310 HB 0.03 -0.06 0.06 -0.04 4.32 4.30 3hqcA1 THR 1310 HG23 0.08 0.04 -0.06 -0.04 1.22 1.24 3hqcA1 PRO 1311 HA -0.09 0.07 0.49 -0.51 4.44 4.40 3hqcA1 PRO 1311 HB2 -0.13 -0.10 -0.16 -0.04 2.28 1.84 3hqcA1 PRO 1311 HB3 -0.26 0.17 -0.10 -0.04 2.02 1.79 3hqcA1 PRO 1311 HG2 -0.27 -0.05 -0.05 -0.04 2.03 1.63 3hqcA1 PRO 1311 HG3 -0.21 0.08 0.00 -0.04 2.03 1.87 3hqcA1 PRO 1311 HD2 0.20 0.03 0.11 -0.04 3.68 3.98 3hqcA1 PRO 1311 HD3 0.27 0.16 0.09 -0.04 3.65 4.13 3hqcA1 ALA 1312 H -0.07 0.17 0.22 -0.55 8.40 8.17 3hqcA1 ALA 1312 HA -0.01 0.11 0.59 -0.75 4.34 4.29 3hqcA1 ALA 1312 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 3hqcA1 VAL 1313 H 0.01 0.16 0.19 -0.55 8.24 8.05 3hqcA1 VAL 1313 HA 0.03 0.21 0.91 -0.75 4.13 4.53 3hqcA1 VAL 1313 HB -0.01 -0.03 0.17 -0.04 2.12 2.21 3hqcA1 VAL 1313 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3hqcA1 VAL 1313 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 3hqcA1 VAL 1314 H 0.07 0.64 0.34 -0.55 8.24 8.74 3hqcA1 VAL 1314 HA 0.01 0.23 1.02 -0.75 4.13 4.64 3hqcA1 VAL 1314 HB 0.20 0.08 0.03 -0.04 2.12 2.39 3hqcA1 VAL 1314 HG13 0.22 -0.01 -0.29 -0.04 0.97 0.85 3hqcA1 VAL 1314 HG23 0.20 -0.01 -0.21 -0.04 0.95 0.88 3hqcA1 HIS 1315 H 0.10 0.69 0.37 -0.55 8.41 9.03 3hqcA1 HIS 1315 HA 0.11 0.00 0.86 -0.75 4.63 4.85 3hqcA1 HIS 1315 HB2 0.09 0.00 0.13 -0.04 3.26 3.44 3hqcA1 HIS 1315 HB3 0.07 0.00 -0.04 -0.04 3.20 3.20 3hqcA1 HIS 1315 HD2 0.12 -0.03 -0.09 -0.04 6.97 6.93 3hqcA1 HIS 1315 HE1 0.06 -0.00 -0.06 -0.04 7.75 7.70 3hqcA1 PHE 1316 H 0.26 0.81 0.35 -0.55 8.34 9.20 3hqcA1 PHE 1316 HA -0.02 0.21 0.90 -0.75 4.62 4.96 3hqcA1 PHE 1316 HB2 -0.08 -0.03 -0.12 -0.04 3.15 2.88 3hqcA1 PHE 1316 HB3 -0.02 -0.02 0.12 -0.04 3.06 3.10 3hqcA1 PHE 1316 HD2 -0.39 -0.02 -0.30 -0.04 7.28 6.53 3hqcA1 PHE 1316 HE2 -0.78 -0.01 -0.20 -0.04 7.38 6.35 3hqcA1 PHE 1316 HZ -0.08 -0.01 -0.17 -0.04 7.32 7.01 3hqcA1 LYS 1317 H -0.20 0.76 0.36 -0.55 8.42 8.78 3hqcA1 LYS 1317 HA 0.06 0.30 1.23 -0.75 4.32 5.14 3hqcA1 LYS 1317 HB2 0.00 -0.04 -0.05 -0.04 1.87 1.73 3hqcA1 LYS 1317 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.82 3hqcA1 LYS 1317 HG2 -0.04 -0.09 -0.39 -0.04 1.46 0.91 3hqcA1 LYS 1317 HG3 -0.03 0.14 -0.20 -0.04 1.46 1.33 3hqcA1 LYS 1317 HD2 -0.04 0.18 -0.12 -0.04 1.69 1.67 3hqcA1 LYS 1317 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.45 3hqcA1 LYS 1317 HE2 -0.03 -0.04 -0.10 -0.04 2.99 2.78 3hqcA1 LYS 1317 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.72 3hqcA1 VAL 1318 H 0.02 0.76 0.36 -0.55 8.24 8.84 3hqcA1 VAL 1318 HA -0.07 0.00 0.99 -0.75 4.13 4.30 3hqcA1 VAL 1318 HB 0.03 0.00 0.17 -0.04 2.12 2.28 3hqcA1 VAL 1318 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 3hqcA1 VAL 1318 HG23 0.26 -0.01 -0.15 -0.04 0.95 1.00 3hqcA1 SER 1319 H -0.04 0.71 0.29 -0.55 8.46 8.87 3hqcA1 SER 1319 HA -0.07 0.16 0.71 -0.75 4.49 4.55 3hqcA1 SER 1319 HB2 -0.04 0.25 0.07 -0.04 3.95 4.19 3hqcA1 SER 1319 HB3 -0.04 0.11 -0.37 -0.04 3.93 3.59 3hqcA1 ALA 1320 H -0.04 0.52 0.25 -0.55 8.40 8.59 3hqcA1 ALA 1320 HA -0.02 0.12 0.59 -0.75 4.34 4.27 3hqcA1 ALA 1320 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 3hqcA1 GLN 1321 H -0.00 0.08 -0.30 -0.55 8.47 7.70 3hqcA1 GLN 1321 HA 0.03 0.13 0.55 -0.75 4.36 4.32 3hqcA1 GLN 1321 HB2 0.04 0.02 -0.09 -0.04 2.15 2.08 3hqcA1 GLN 1321 HB3 0.05 -0.02 0.06 -0.04 2.02 2.06 3hqcA1 GLN 1321 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.28 3hqcA1 GLN 1321 HG3 -0.05 0.02 -0.04 -0.04 2.39 2.27 3hqcA1 GLN 1321 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.88 3hqcA1 GLN 1321 HE22 -0.02 -0.00 -0.07 -0.04 7.69 7.55 3hqcA1 GLY 1322 H -0.00 0.48 -0.31 -0.55 8.43 8.05 3hqcA1 GLY 1322 HA2 -0.07 0.04 0.31 -0.51 4.01 3.77 3hqcA1 GLY 1322 HA3 -0.12 0.27 0.99 -0.51 4.01 4.65 3hqcA1 ILE 1323 H -0.26 0.61 0.29 -0.55 8.25 8.34 3hqcA1 ILE 1323 HA -0.23 0.38 1.16 -0.75 4.18 4.74 3hqcA1 ILE 1323 HB -0.43 -0.04 0.11 -0.04 1.89 1.49 3hqcA1 ILE 1323 HG12 -0.33 0.02 -0.05 -0.04 1.49 1.09 3hqcA1 ILE 1323 HG13 -0.33 -0.05 -0.23 -0.04 1.21 0.57 3hqcA1 ILE 1323 HG23 -0.79 -0.01 -0.22 -0.04 0.93 -0.12 3hqcA1 ILE 1323 HD13 -1.02 -0.01 -0.08 -0.04 0.88 -0.27 3hqcA1 THR 1324 H -0.19 0.62 0.32 -0.55 8.28 8.48 3hqcA1 THR 1324 HA -0.03 0.28 1.17 -0.75 4.39 5.06 3hqcA1 THR 1324 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 3hqcA1 THR 1324 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 3hqcA1 LEU 1325 H -0.08 0.75 0.35 -0.55 8.37 8.85 3hqcA1 LEU 1325 HA -0.03 0.33 1.01 -0.75 4.35 4.90 3hqcA1 LEU 1325 HB2 0.17 -0.07 0.10 -0.04 1.64 1.80 3hqcA1 LEU 1325 HB3 0.23 0.01 -0.03 -0.04 1.64 1.80 3hqcA1 LEU 1325 HG 0.10 0.03 -0.15 -0.04 1.64 1.57 3hqcA1 LEU 1325 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.91 3hqcA1 LEU 1325 HD23 -0.48 0.02 -0.20 -0.04 0.89 0.20 3hqcA1 THR 1326 H 0.15 0.54 0.34 -0.55 8.28 8.76 3hqcA1 THR 1326 HA -0.09 0.34 0.92 -0.75 4.39 4.80 3hqcA1 THR 1326 HB 0.22 0.04 0.10 -0.04 4.32 4.63 3hqcA1 THR 1326 HG23 -0.00 -0.01 -0.17 -0.04 1.22 0.99 3hqcA1 ASP 1327 H 0.09 0.63 0.36 -0.55 8.40 8.94 3hqcA1 ASP 1327 HA 0.21 0.07 0.60 -0.75 4.63 4.76 3hqcA1 ASP 1327 HB2 0.19 0.04 -0.11 -0.04 2.71 2.79 3hqcA1 ASP 1327 HB3 0.19 -0.06 0.01 -0.04 2.70 2.79 3hqcA1 ASN 1328 H 0.21 0.25 0.20 -0.55 8.53 8.63 3hqcA1 ASN 1328 HA 0.25 0.00 0.86 -0.75 4.76 5.12 3hqcA1 ASN 1328 HB2 0.19 0.00 -0.00 -0.04 2.88 3.02 3hqcA1 ASN 1328 HB3 0.39 0.00 -0.06 -0.04 2.79 3.08 3hqcA1 ASN 1328 HD21 0.08 -0.06 -0.04 -0.04 7.03 6.97 3hqcA1 ASN 1328 HD22 0.07 0.00 -0.07 -0.04 7.74 7.70 3hqcA1 GLN 1329 H 0.13 0.60 0.04 -0.55 8.47 8.69 3hqcA1 GLN 1329 HA 0.07 0.11 0.72 -0.75 4.36 4.51 3hqcA1 ARG 1330 H 0.05 0.17 0.05 -0.55 8.46 8.18 3hqcA1 ARG 1330 HA 0.03 0.06 0.34 -0.75 4.34 4.02 3hqcA1 LYS 1331 H 0.04 0.12 0.25 -0.55 8.42 8.27 3hqcA1 LYS 1331 HA 0.03 0.19 0.72 -0.75 4.32 4.50 3hqcA1 LEU 1332 H 0.07 0.42 0.06 -0.55 8.37 8.37 3hqcA1 LEU 1332 HA 0.11 0.12 0.77 -0.75 4.35 4.59 3hqcA1 LEU 1332 HB2 0.08 0.07 0.18 -0.04 1.64 1.93 3hqcA1 LEU 1332 HB3 0.09 0.00 0.00 -0.04 1.64 1.69 3hqcA1 LEU 1332 HG 0.05 -0.06 0.06 -0.04 1.64 1.64 3hqcA1 LEU 1332 HD13 0.04 0.00 0.02 -0.04 0.93 0.96 3hqcA1 LEU 1332 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 3hqcA1 PHE 1333 H 0.20 0.23 0.16 -0.55 8.34 8.38 3hqcA1 PHE 1333 HA 0.09 0.19 1.05 -0.75 4.62 5.21 3hqcA1 PHE 1333 HB2 0.04 0.05 -0.26 -0.04 3.15 2.93 3hqcA1 PHE 1333 HB3 0.03 -0.01 0.05 -0.04 3.06 3.08 3hqcA1 PHE 1333 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 3hqcA1 PHE 1333 HE2 -0.00 -0.06 -0.10 -0.04 7.38 7.18 3hqcA1 PHE 1333 HZ -0.03 -0.04 -0.08 -0.04 7.32 7.13 3hqcA1 PHE 1334 H -0.04 0.80 0.41 -0.55 8.34 8.95 3hqcA1 PHE 1334 HA -0.23 0.16 0.93 -0.75 4.62 4.74 3hqcA1 PHE 1334 HB2 -0.06 0.02 0.01 -0.04 3.15 3.08 3hqcA1 PHE 1334 HB3 -0.08 -0.04 0.13 -0.04 3.06 3.03 3hqcA1 PHE 1334 HD2 -0.02 -0.04 -0.17 -0.04 7.28 7.00 3hqcA1 PHE 1334 HE2 0.10 -0.02 -0.19 -0.04 7.38 7.23 3hqcA1 PHE 1334 HZ 0.23 -0.03 -0.15 -0.04 7.32 7.34 3hqcA1 ARG 1335 H -0.81 0.26 0.15 -0.55 8.46 7.51 3hqcA1 ARG 1335 HA -0.77 0.36 0.77 -0.75 4.34 3.94 3hqcA1 ARG 1335 HB2 -0.82 0.03 -0.12 -0.04 1.90 0.94 3hqcA1 ARG 1335 HB3 -0.38 -0.03 0.00 -0.04 1.80 1.36 3hqcA1 ARG 1335 HG2 -0.22 -0.06 -0.37 -0.04 1.67 0.98 3hqcA1 ARG 1335 HG3 -0.19 0.05 -0.04 -0.04 1.67 1.45 3hqcA1 ARG 1335 HD2 0.17 -0.00 -0.09 -0.04 3.22 3.25 3hqcA1 ARG 1335 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 3hqcA1 ARG 1336 H -0.46 0.62 0.33 -0.55 8.46 8.39 3hqcA1 ARG 1336 HA -0.32 0.13 0.66 -0.75 4.34 4.06 3hqcA1 ARG 1336 HB2 -0.04 -0.06 0.04 -0.04 1.90 1.81 3hqcA1 ARG 1336 HB3 -0.44 0.05 -0.01 -0.04 1.80 1.35 3hqcA1 ARG 1336 HG2 -0.44 -0.03 -0.42 -0.04 1.67 0.74 3hqcA1 ARG 1336 HG3 0.18 -0.04 -0.07 -0.04 1.67 1.69 3hqcA1 ARG 1336 HD2 -0.13 -0.03 0.08 -0.04 3.22 3.10 3hqcA1 ARG 1336 HD3 -0.19 0.15 0.24 -0.04 3.22 3.37 3hqcA1 HIS 1337 H -0.29 0.23 0.18 -0.55 8.41 7.99 3hqcA1 HIS 1337 HA -0.26 0.31 1.11 -0.75 4.63 5.03 3hqcA1 HIS 1337 HB2 -0.17 -0.02 -0.06 -0.04 3.26 2.97 3hqcA1 HIS 1337 HB3 -0.20 -0.02 0.06 -0.04 3.20 3.01 3hqcA1 HIS 1337 HD2 -0.10 -0.03 -0.16 -0.04 6.97 6.63 3hqcA1 HIS 1337 HE1 -0.07 -0.09 -0.57 -0.04 7.75 6.97 3hqcA1 TYR 1338 H -0.59 0.77 0.26 -0.55 8.29 8.18 3hqcA1 TYR 1338 HA -0.19 0.18 0.84 -0.75 4.56 4.63 3hqcA1 TYR 1338 HB2 -0.26 -0.09 0.18 -0.04 3.06 2.84 3hqcA1 TYR 1338 HB3 -0.05 0.04 0.01 -0.04 2.98 2.94 3hqcA1 TYR 1338 HD2 -0.04 0.11 -0.08 -0.04 7.15 7.09 3hqcA1 TYR 1338 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 3hqcA1 PRO 1339 HA -0.11 0.40 0.66 -0.51 4.44 4.89 3hqcA1 PRO 1339 HB2 0.00 -0.13 -0.01 -0.04 2.28 2.09 3hqcA1 PRO 1339 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 3hqcA1 PRO 1339 HG2 0.00 0.05 0.06 -0.04 2.03 2.11 3hqcA1 PRO 1339 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 3hqcA1 PRO 1339 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 3hqcA1 PRO 1339 HD3 -0.17 0.27 0.09 -0.04 3.65 3.79 3hqcA1 VAL 1340 H -0.01 0.29 0.09 -0.55 8.24 8.07 3hqcA1 VAL 1340 HA -0.03 0.00 0.34 -0.75 4.13 3.69 3hqcA1 VAL 1340 HB -0.01 0.00 0.06 -0.04 2.12 2.13 3hqcA1 VAL 1340 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 3hqcA1 VAL 1340 HG23 -0.01 0.06 0.06 -0.04 0.95 1.02 3hqcA1 ASN 1341 H 0.01 0.08 -0.16 -0.55 8.53 7.92 3hqcA1 ASN 1341 HA 0.02 0.00 0.35 -0.75 4.76 4.38 3hqcA1 ASN 1341 HB2 0.02 0.00 0.01 -0.04 2.88 2.87 3hqcA1 ASN 1341 HB3 0.03 0.00 0.06 -0.04 2.79 2.83 3hqcA1 ASN 1341 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 3hqcA1 ASN 1341 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 3hqcA1 SER 1342 H 0.02 0.39 -0.56 -0.55 8.46 7.77 3hqcA1 SER 1342 HA 0.05 0.16 0.79 -0.75 4.49 4.74 3hqcA1 SER 1342 HB2 0.09 -0.07 0.15 -0.04 3.95 4.08 3hqcA1 SER 1342 HB3 0.04 -0.06 0.04 -0.04 3.93 3.91 3hqcA1 ILE 1343 H 0.04 0.41 -0.10 -0.55 8.25 8.06 3hqcA1 ILE 1343 HA 0.14 0.10 0.79 -0.75 4.18 4.46 3hqcA1 ILE 1343 HB 0.01 0.15 0.15 -0.04 1.89 2.16 3hqcA1 ILE 1343 HG12 -0.05 -0.06 -0.07 -0.04 1.49 1.27 3hqcA1 ILE 1343 HG13 0.02 0.04 -0.11 -0.04 1.21 1.11 3hqcA1 ILE 1343 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.80 3hqcA1 ILE 1343 HD13 -0.16 -0.02 -0.05 -0.04 0.88 0.60 3hqcA1 THR 1344 H 0.16 0.56 0.39 -0.55 8.28 8.84 3hqcA1 THR 1344 HA 0.10 0.30 0.91 -0.75 4.39 4.95 3hqcA1 THR 1344 HB 0.10 -0.04 0.08 -0.04 4.32 4.43 3hqcA1 THR 1344 HG23 0.07 0.04 -0.17 -0.04 1.22 1.12 3hqcA1 PHE 1345 H 0.22 0.25 0.20 -0.55 8.34 8.47 3hqcA1 PHE 1345 HA 0.07 0.16 0.63 -0.75 4.62 4.73 3hqcA1 PHE 1345 HB2 0.05 0.18 -0.26 -0.04 3.15 3.08 3hqcA1 PHE 1345 HB3 0.07 -0.10 -0.07 -0.04 3.06 2.92 3hqcA1 PHE 1345 HD2 0.05 0.06 -0.10 -0.04 7.28 7.26 3hqcA1 PHE 1345 HE2 0.04 0.04 -0.20 -0.04 7.38 7.22 3hqcA1 PHE 1345 HZ 0.04 0.02 -0.12 -0.04 7.32 7.22 3hqcA1 SER 1346 H -0.76 0.32 0.20 -0.55 8.46 7.68 3hqcA1 SER 1346 HA -0.06 0.00 0.46 -0.75 4.49 4.14 3hqcA1 SER 1346 HB2 0.15 0.00 0.24 -0.04 3.95 4.31 3hqcA1 SER 1346 HB3 0.07 0.00 0.01 -0.04 3.93 3.97 3hqcA1 SER 1347 H 0.03 0.55 0.32 -0.55 8.46 8.81 3hqcA1 SER 1347 HA -0.09 0.06 0.45 -0.75 4.49 4.15 3hqcA1 SER 1347 HB2 0.07 0.00 0.16 -0.04 3.95 4.14 3hqcA1 SER 1347 HB3 -0.14 0.05 -0.10 -0.04 3.93 3.69 3hqcA1 THR 1348 H 0.04 0.11 0.13 -0.55 8.28 8.01 3hqcA1 THR 1348 HA 0.17 0.14 0.89 -0.75 4.39 4.84 3hqcA1 THR 1348 HB 0.07 0.07 0.19 -0.04 4.32 4.61 3hqcA1 THR 1348 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 3hqcA1 ASP 1349 H 0.10 0.44 0.21 -0.55 8.40 8.60 3hqcA1 ASP 1349 HA 0.08 0.09 0.28 -0.75 4.63 4.33 3hqcA1 ASP 1349 HB2 0.07 0.07 0.09 -0.04 2.71 2.90 3hqcA1 ASP 1349 HB3 0.07 0.02 0.20 -0.04 2.70 2.95 3hqcA1 PRO 1350 HA 0.06 0.14 0.44 -0.51 4.44 4.57 3hqcA1 PRO 1350 HB2 0.04 0.05 -0.04 -0.04 2.28 2.29 3hqcA1 PRO 1350 HB3 0.07 0.01 0.10 -0.04 2.02 2.17 3hqcA1 PRO 1350 HG2 0.04 0.03 0.01 -0.04 2.03 2.06 3hqcA1 PRO 1350 HG3 0.07 0.06 0.10 -0.04 2.03 2.21 3hqcA1 PRO 1350 HD2 0.06 0.03 0.08 -0.04 3.68 3.81 3hqcA1 PRO 1350 HD3 0.10 0.19 0.14 -0.04 3.65 4.04 3hqcA1 GLN 1351 H 0.04 0.03 -0.35 -0.55 8.47 7.65 3hqcA1 GLN 1351 HA 0.03 0.27 0.81 -0.75 4.36 4.71 3hqcA1 GLN 1351 HB2 0.03 -0.06 0.01 -0.04 2.15 2.10 3hqcA1 GLN 1351 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 3hqcA1 GLN 1351 HG2 0.02 0.06 -0.03 -0.04 2.40 2.41 3hqcA1 GLN 1351 HG3 0.02 -0.08 -0.25 -0.04 2.39 2.04 3hqcA1 GLN 1351 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 3hqcA1 GLN 1351 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 3hqcA1 ASP 1352 H 0.04 0.37 -0.31 -0.55 8.40 7.96 3hqcA1 ASP 1352 HA 0.04 0.03 0.27 -0.75 4.63 4.22 3hqcA1 ASP 1352 HB2 0.02 0.19 -0.03 -0.04 2.71 2.85 3hqcA1 ASP 1352 HB3 0.03 -0.05 0.15 -0.04 2.70 2.78 3hqcA1 ARG 1353 H 0.05 -0.11 -0.38 -0.55 8.46 7.47 3hqcA1 ARG 1353 HA 0.04 0.15 0.56 -0.75 4.34 4.33 3hqcA1 ARG 1353 HB2 0.06 -0.13 -0.02 -0.04 1.90 1.77 3hqcA1 ARG 1353 HB3 0.06 0.12 -0.05 -0.04 1.80 1.89 3hqcA1 ARG 1353 HG2 0.02 0.08 -0.04 -0.04 1.67 1.69 3hqcA1 ARG 1353 HG3 0.03 -0.00 -0.17 -0.04 1.67 1.48 3hqcA1 ARG 1353 HD2 0.04 0.07 -0.09 -0.04 3.22 3.19 3hqcA1 ARG 1353 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 3hqcA1 ARG 1354 H 0.05 0.21 0.16 -0.55 8.46 8.32 3hqcA1 ARG 1354 HA 0.12 0.11 0.92 -0.75 4.34 4.74 3hqcA1 ARG 1354 HB2 0.04 0.02 -0.13 -0.04 1.90 1.79 3hqcA1 ARG 1354 HB3 0.09 -0.01 -0.06 -0.04 1.80 1.78 3hqcA1 ARG 1354 HG2 0.04 0.07 -0.06 -0.04 1.67 1.68 3hqcA1 ARG 1354 HG3 0.03 -0.00 -0.11 -0.04 1.67 1.55 3hqcA1 ARG 1354 HD2 0.07 -0.11 -0.30 -0.04 3.22 2.83 3hqcA1 ARG 1354 HD3 0.06 0.03 -0.48 -0.04 3.22 2.79 3hqcA1 TRP 1355 H 0.28 0.62 0.30 -0.55 7.97 8.62 3hqcA1 TRP 1355 HA 0.00 0.17 0.72 -0.75 4.62 4.76 3hqcA1 TRP 1355 HB2 0.01 -0.03 -0.01 -0.04 3.23 3.16 3hqcA1 TRP 1355 HB3 0.02 -0.06 0.08 -0.04 3.23 3.23 3hqcA1 TRP 1355 HD1 0.02 -0.09 -0.32 -0.04 7.22 6.79 3hqcA1 TRP 1355 HE1 0.00 -0.00 -0.13 -0.04 10.20 10.03 3hqcA1 TRP 1355 HE3 -0.01 -0.06 -0.11 -0.04 7.59 7.37 3hqcA1 TRP 1355 HZ2 -0.02 0.03 -0.06 -0.04 7.44 7.36 3hqcA1 TRP 1355 HZ3 -0.03 0.06 -0.29 -0.04 7.13 6.83 3hqcA1 TRP 1355 HH2 -0.03 0.09 -0.07 -0.04 7.19 7.14 3hqcA1 THR 1356 H -0.98 0.23 0.12 -0.55 8.28 7.11 3hqcA1 THR 1356 HA -0.17 0.21 0.89 -0.75 4.39 4.56 3hqcA1 THR 1356 HB -0.41 0.01 0.13 -0.04 4.32 4.02 3hqcA1 THR 1356 HG23 -0.15 0.06 -0.14 -0.04 1.22 0.95 3hqcA1 ASN 1357 H -0.04 0.60 0.19 -0.55 8.53 8.73 3hqcA1 ASN 1357 HA 0.12 0.13 0.42 -0.75 4.76 4.68 3hqcA1 ASN 1357 HB2 0.04 -0.10 0.03 -0.04 2.88 2.81 3hqcA1 ASN 1357 HB3 0.09 -0.01 0.09 -0.04 2.79 2.91 3hqcA1 ASN 1357 HD21 0.31 -0.00 -0.11 -0.04 7.03 7.19 3hqcA1 ASN 1357 HD22 0.36 0.05 -0.07 -0.04 7.74 8.03 3hqcA1 PRO 1358 HA -0.01 0.16 0.45 -0.51 4.44 4.53 3hqcA1 PRO 1358 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 3hqcA1 PRO 1358 HB3 0.03 0.07 0.11 -0.04 2.02 2.18 3hqcA1 PRO 1358 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 3hqcA1 PRO 1358 HG3 0.08 0.11 0.11 -0.04 2.03 2.29 3hqcA1 PRO 1358 HD2 0.09 0.04 0.19 -0.04 3.68 3.96 3hqcA1 PRO 1358 HD3 0.16 0.17 0.20 -0.04 3.65 4.13 3hqcA1 ASP 1359 H 0.02 0.04 -0.28 -0.55 8.40 7.63 3hqcA1 ASP 1359 HA 0.00 0.21 0.71 -0.75 4.63 4.79 3hqcA1 ASP 1359 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 3hqcA1 ASP 1359 HB3 0.02 0.01 0.06 -0.04 2.70 2.74 3hqcA1 GLY 1360 H -0.03 0.63 -0.43 -0.55 8.43 8.05 3hqcA1 GLY 1360 HA2 -0.06 0.07 0.25 -0.51 4.01 3.77 3hqcA1 GLY 1360 HA3 -0.03 0.09 0.41 -0.51 4.01 3.97 3hqcA1 THR 1361 H -0.00 -0.05 -0.45 -0.55 8.28 7.22 3hqcA1 THR 1361 HA -0.00 0.13 0.61 -0.75 4.39 4.38 3hqcA1 THR 1361 HB 0.02 0.02 0.09 -0.04 4.32 4.41 3hqcA1 THR 1361 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 3hqcA1 THR 1362 H 0.01 0.13 0.17 -0.55 8.28 8.05 3hqcA1 THR 1362 HA 0.02 0.40 1.08 -0.75 4.39 5.13 3hqcA1 THR 1362 HB 0.03 -0.05 -0.06 -0.04 4.32 4.21 3hqcA1 THR 1362 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 3hqcA1 SER 1363 H 0.14 0.59 0.33 -0.55 8.46 8.97 3hqcA1 SER 1363 HA 0.09 0.08 0.84 -0.75 4.49 4.75 3hqcA1 SER 1363 HB2 0.25 -0.01 0.07 -0.04 3.95 4.22 3hqcA1 SER 1363 HB3 0.14 -0.02 0.07 -0.04 3.93 4.08 3hqcA1 LYS 1364 H 0.08 0.09 0.17 -0.55 8.42 8.21 3hqcA1 LYS 1364 HA 0.10 0.17 0.56 -0.75 4.32 4.39 3hqcA1 ILE 1365 H 0.12 0.25 0.33 -0.55 8.25 8.40 3hqcA1 ILE 1365 HA 0.10 0.30 1.02 -0.75 4.18 4.85 3hqcA1 ILE 1365 HB 0.10 0.08 0.24 -0.04 1.89 2.27 3hqcA1 ILE 1365 HG12 0.09 0.05 -0.04 -0.04 1.49 1.54 3hqcA1 ILE 1365 HG13 0.19 -0.06 -0.03 -0.04 1.21 1.27 3hqcA1 ILE 1365 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.78 3hqcA1 ILE 1365 HD13 0.21 0.04 -0.30 -0.04 0.88 0.78 3hqcA1 PHE 1366 H -0.05 0.66 0.38 -0.55 8.34 8.77 3hqcA1 PHE 1366 HA 0.05 0.12 0.75 -0.75 4.62 4.79 3hqcA1 PHE 1366 HB2 0.02 0.08 -0.04 -0.04 3.15 3.16 3hqcA1 PHE 1366 HB3 -0.00 -0.10 -0.15 -0.04 3.06 2.76 3hqcA1 PHE 1366 HD2 0.03 0.00 -0.23 -0.04 7.28 7.04 3hqcA1 PHE 1366 HE2 -0.27 0.00 -0.26 -0.04 7.38 6.81 3hqcA1 PHE 1366 HZ -1.05 0.04 -0.19 -0.04 7.32 6.08 3hqcA1 GLY 1367 H 0.23 0.65 0.37 -0.55 8.43 9.13 3hqcA1 GLY 1367 HA2 0.09 0.21 0.85 -0.51 4.01 4.66 3hqcA1 GLY 1367 HA3 0.03 -0.01 0.41 -0.51 4.01 3.93 3hqcA1 PHE 1368 H -0.05 0.54 0.40 -0.55 8.34 8.68 3hqcA1 PHE 1368 HA 0.13 0.14 0.76 -0.75 4.62 4.89 3hqcA1 PHE 1368 HB2 0.09 0.13 0.20 -0.04 3.15 3.53 3hqcA1 PHE 1368 HB3 0.17 -0.04 0.06 -0.04 3.06 3.21 3hqcA1 PHE 1368 HD2 0.18 0.02 -0.26 -0.04 7.28 7.19 3hqcA1 PHE 1368 HE2 -0.31 0.01 -0.14 -0.04 7.38 6.90 3hqcA1 PHE 1368 HZ -0.65 0.01 -0.13 -0.04 7.32 6.52 3hqcA1 VAL 1369 H 0.31 0.65 0.37 -0.55 8.24 9.01 3hqcA1 VAL 1369 HA -0.01 0.27 1.04 -0.75 4.13 4.68 3hqcA1 VAL 1369 HB 0.19 -0.07 0.10 -0.04 2.12 2.30 3hqcA1 VAL 1369 HG13 0.03 0.02 -0.21 -0.04 0.97 0.76 3hqcA1 VAL 1369 HG23 0.14 -0.01 -0.18 -0.04 0.95 0.86 3hqcA1 ALA 1370 H 0.05 0.64 0.38 -0.55 8.40 8.91 3hqcA1 ALA 1370 HA 0.15 0.28 0.94 -0.75 4.34 4.95 3hqcA1 ALA 1370 HB3 0.22 -0.01 -0.09 -0.04 1.41 1.50 3hqcA1 LYS 1371 H 0.09 0.49 0.28 -0.55 8.42 8.73 3hqcA1 LYS 1371 HA 0.01 0.25 0.73 -0.75 4.32 4.56 3hqcA1 LYS 1371 HB2 0.05 -0.09 0.08 -0.04 1.87 1.87 3hqcA1 LYS 1371 HB3 -0.01 0.13 0.10 -0.04 1.79 1.97 3hqcA1 LYS 1371 HG2 0.06 0.09 0.20 -0.04 1.46 1.76 3hqcA1 LYS 1371 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 3hqcA1 LYS 1371 HD2 0.03 0.20 -0.01 -0.04 1.69 1.87 3hqcA1 LYS 1371 HD3 0.03 -0.08 -0.10 -0.04 1.68 1.49 3hqcA1 LYS 1371 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.93 3hqcA1 LYS 1371 HE3 0.05 0.02 -0.00 -0.04 2.99 3.02 3hqcA1 LYS 1372 H -0.08 0.56 0.21 -0.55 8.42 8.55 3hqcA1 LYS 1372 HA 0.13 0.00 0.59 -0.75 4.32 4.28 3hqcA1 LYS 1372 HB2 -0.05 0.00 0.00 -0.04 1.87 1.78 3hqcA1 LYS 1372 HB3 -0.23 0.00 0.12 -0.04 1.79 1.65 3hqcA1 LYS 1372 HG2 -0.14 -0.33 -0.27 -0.04 1.46 0.68 3hqcA1 LYS 1372 HG3 0.01 0.00 -0.08 -0.04 1.46 1.35 3hqcA1 LYS 1372 HD2 -0.03 0.00 -0.07 -0.04 1.69 1.55 3hqcA1 LYS 1372 HD3 -0.14 0.02 -0.05 -0.04 1.68 1.47 3hqcA1 LYS 1372 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 3hqcA1 LYS 1372 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 3hqcA1 PRO 1373 HA -0.03 0.10 0.26 -0.51 4.44 4.25 3hqcA1 PRO 1373 HB2 -0.06 -0.03 0.11 -0.04 2.28 2.25 3hqcA1 PRO 1373 HB3 -0.08 0.07 0.13 -0.04 2.02 2.10 3hqcA1 PRO 1373 HG2 -0.22 0.01 0.12 -0.04 2.03 1.90 3hqcA1 PRO 1373 HG3 -0.15 0.16 0.17 -0.04 2.03 2.17 3hqcA1 PRO 1373 HD2 0.10 0.02 0.16 -0.04 3.68 3.92 3hqcA1 PRO 1373 HD3 0.27 0.34 0.30 -0.04 3.65 4.51 3hqcA1 GLY 1374 H -0.06 0.04 -0.21 -0.55 8.43 7.66 3hqcA1 GLY 1374 HA2 -0.05 0.18 0.66 -0.51 4.01 4.29 3hqcA1 GLY 1374 HA3 -0.05 -0.00 0.29 -0.51 4.01 3.74 3hqcA1 SER 1375 H -0.27 0.35 -0.43 -0.55 8.46 7.56 3hqcA1 SER 1375 HA -1.12 0.16 0.56 -0.75 4.49 3.33 3hqcA1 SER 1375 HB2 -0.52 -0.09 0.17 -0.04 3.95 3.48 3hqcA1 SER 1375 HB3 -1.18 -0.03 0.16 -0.04 3.93 2.84 3hqcA1 PRO 1376 HA -0.17 0.11 0.26 -0.51 4.44 4.13 3hqcA1 PRO 1376 HB2 0.06 0.02 -0.09 -0.04 2.28 2.23 3hqcA1 PRO 1376 HB3 -0.02 0.09 0.05 -0.04 2.02 2.10 3hqcA1 PRO 1376 HG2 0.28 -0.03 0.00 -0.04 2.03 2.24 3hqcA1 PRO 1376 HG3 0.09 0.08 0.02 -0.04 2.03 2.18 3hqcA1 PRO 1376 HD2 -0.37 0.11 -0.01 -0.04 3.68 3.36 3hqcA1 PRO 1376 HD3 -0.16 0.25 -0.11 -0.04 3.65 3.59 3hqcA1 TRP 1377 H -0.32 0.08 -0.30 -0.55 7.97 6.89 3hqcA1 TRP 1377 HA 0.02 0.11 0.60 -0.75 4.62 4.60 3hqcA1 TRP 1377 HB2 0.01 -0.00 0.07 -0.04 3.23 3.27 3hqcA1 TRP 1377 HB3 0.02 0.01 0.06 -0.04 3.23 3.28 3hqcA1 TRP 1377 HD1 0.01 -0.03 -0.22 -0.04 7.22 6.94 3hqcA1 TRP 1377 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 3hqcA1 TRP 1377 HE3 0.02 0.01 -0.03 -0.04 7.59 7.55 3hqcA1 TRP 1377 HZ2 0.01 0.01 0.03 -0.04 7.44 7.45 3hqcA1 TRP 1377 HZ3 0.02 0.05 0.01 -0.04 7.13 7.16 3hqcA1 TRP 1377 HH2 0.01 0.06 0.06 -0.04 7.19 7.29 3hqcA1 GLU 1378 H -0.69 0.58 -0.04 -0.55 8.60 7.90 3hqcA1 GLU 1378 HA -0.02 0.07 0.64 -0.75 4.29 4.23 3hqcA1 GLU 1378 HB2 -0.31 0.00 0.14 -0.04 2.09 1.89 3hqcA1 GLU 1378 HB3 -0.12 -0.04 -0.04 -0.04 1.99 1.76 3hqcA1 GLU 1378 HG2 -0.08 -0.01 -0.07 -0.04 2.34 2.14 3hqcA1 GLU 1378 HG3 -1.13 0.04 0.07 -0.04 2.34 1.29 3hqcA1 ASN 1379 H -0.01 0.13 0.15 -0.55 8.53 8.25 3hqcA1 ASN 1379 HA -0.01 0.24 0.69 -0.75 4.76 4.93 3hqcA1 ASN 1379 HB2 -0.00 -0.05 -0.00 -0.04 2.88 2.78 3hqcA1 ASN 1379 HB3 0.00 0.02 -0.08 -0.04 2.79 2.68 3hqcA1 ASN 1379 HD21 0.04 0.07 -0.01 -0.04 7.03 7.09 3hqcA1 ASN 1379 HD22 0.03 -0.12 0.06 -0.04 7.74 7.67 3hqcA1 VAL 1380 H -0.04 0.71 0.25 -0.55 8.24 8.60 3hqcA1 VAL 1380 HA -0.15 0.12 0.96 -0.75 4.13 4.32 3hqcA1 VAL 1380 HB -0.11 0.10 -0.02 -0.04 2.12 2.04 3hqcA1 VAL 1380 HG13 -0.45 -0.02 -0.34 -0.04 0.97 0.11 3hqcA1 VAL 1380 HG23 -0.07 -0.01 -0.31 -0.04 0.95 0.51 3hqcA1 CYS 1381 H -0.23 0.69 0.29 -0.55 8.50 8.70 3hqcA1 CYS 1381 HA -0.24 0.28 1.02 -0.75 4.58 4.88 3hqcA1 CYS 1381 HB2 -0.09 -0.02 -0.11 -0.04 2.97 2.72 3hqcA1 CYS 1381 HB3 -0.14 -0.02 0.07 -0.04 2.97 2.84 3hqcA1 HIS 1382 H -0.46 0.81 0.39 -0.55 8.41 8.61 3hqcA1 HIS 1382 HA -0.26 0.08 0.96 -0.75 4.63 4.65 3hqcA1 HIS 1382 HB2 -1.17 -0.01 0.17 -0.04 3.26 2.20 3hqcA1 HIS 1382 HB3 -0.32 0.03 0.01 -0.04 3.20 2.88 3hqcA1 HIS 1382 HD2 -0.80 0.07 -0.06 -0.04 6.97 6.14 3hqcA1 HIS 1382 HE1 0.10 -0.00 -0.13 -0.04 7.75 7.67 3hqcA1 LEU 1383 H -0.39 0.67 0.40 -0.55 8.37 8.50 3hqcA1 LEU 1383 HA -0.32 0.23 1.10 -0.75 4.35 4.60 3hqcA1 LEU 1383 HB2 -0.21 -0.05 -0.17 -0.04 1.64 1.17 3hqcA1 LEU 1383 HB3 -0.29 -0.09 0.02 -0.04 1.64 1.24 3hqcA1 LEU 1383 HG -0.21 0.10 -0.09 -0.04 1.64 1.40 3hqcA1 LEU 1383 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.60 3hqcA1 LEU 1383 HD23 -0.11 -0.01 -0.34 -0.04 0.89 0.39 3hqcA1 PHE 1384 H -0.39 0.78 0.49 -0.55 8.34 8.67 3hqcA1 PHE 1384 HA -0.26 0.17 1.11 -0.75 4.62 4.90 3hqcA1 PHE 1384 HB2 -1.57 -0.07 -0.04 -0.04 3.15 1.42 3hqcA1 PHE 1384 HB3 -0.35 0.08 0.04 -0.04 3.06 2.79 3hqcA1 PHE 1384 HD2 -0.39 0.10 -0.20 -0.04 7.28 6.75 3hqcA1 PHE 1384 HE2 -0.46 0.02 -0.19 -0.04 7.38 6.70 3hqcA1 PHE 1384 HZ -0.30 0.00 -0.17 -0.04 7.32 6.82 3hqcA1 ALA 1385 H -0.07 0.53 0.35 -0.55 8.40 8.66 3hqcA1 ALA 1385 HA 0.08 0.23 0.95 -0.75 4.34 4.85 3hqcA1 ALA 1385 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 3hqcA1 GLU 1386 H 0.17 0.59 0.23 -0.55 8.60 9.05 3hqcA1 GLU 1386 HA 0.11 0.00 0.53 -0.75 4.29 4.18 3hqcA1 GLU 1386 HB2 0.08 0.00 0.19 -0.04 2.09 2.31 3hqcA1 GLU 1386 HB3 0.09 0.00 0.19 -0.04 1.99 2.23 3hqcA1 GLU 1386 HG2 0.05 0.04 -0.43 -0.04 2.34 1.95 3hqcA1 GLU 1386 HG3 0.02 0.15 0.04 -0.04 2.34 2.50 3hqcA1 LEU 1387 H 0.05 0.15 0.30 -0.55 8.37 8.32 3hqcA1 LEU 1387 HA 0.07 0.27 0.90 -0.75 4.35 4.83 3hqcA1 LEU 1387 HB2 0.05 0.16 0.09 -0.04 1.64 1.90 3hqcA1 LEU 1387 HB3 0.05 0.00 -0.01 -0.04 1.64 1.64 3hqcA1 LEU 1387 HG 0.06 -0.08 -0.22 -0.04 1.64 1.35 3hqcA1 LEU 1387 HD13 0.04 0.00 -0.27 -0.04 0.93 0.66 3hqcA1 LEU 1387 HD23 0.07 0.04 -0.04 -0.04 0.89 0.91 3hqcA1 ASP 1388 H 0.03 0.09 0.17 -0.55 8.40 8.14 3hqcA1 ASP 1388 HA 0.03 0.00 0.86 -0.75 4.63 4.77 3hqcA1 ASP 1388 HB2 0.02 0.00 0.12 -0.04 2.71 2.80 3hqcA1 ASP 1388 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 3hqcA1 PRO 1389 HA 0.00 0.03 0.45 -0.51 4.44 4.41 3hqcA1 PRO 1389 HB2 0.00 0.08 0.00 -0.04 2.28 2.33 3hqcA1 PRO 1389 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3hqcA1 PRO 1389 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 3hqcA1 PRO 1389 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 3hqcA1 PRO 1389 HD2 0.02 0.12 0.25 -0.04 3.68 4.02 3hqcA1 PRO 1389 HD3 0.02 0.22 0.11 -0.04 3.65 3.97 3hqcA1 ASP 1390 H 0.01 0.01 -0.40 -0.55 8.40 7.48 3hqcA1 ASP 1390 HA -0.00 0.21 0.79 -0.75 4.63 4.87 3hqcA1 ASP 1390 HB2 0.01 -0.03 0.03 -0.04 2.71 2.69 3hqcA1 ASP 1390 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 3hqcA1 GLN 1391 H -0.00 0.12 -0.38 -0.55 8.47 7.67 3hqcA1 GLN 1391 HA -0.01 0.19 0.58 -0.75 4.36 4.37 3hqcA1 GLN 1391 HB2 0.01 -0.10 0.20 -0.04 2.15 2.21 3hqcA1 GLN 1391 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3hqcA1 GLN 1391 HG2 0.02 -0.11 -0.33 -0.04 2.40 1.94 3hqcA1 GLN 1391 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 3hqcA1 GLN 1391 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 3hqcA1 GLN 1391 HE22 0.03 -0.09 -0.09 -0.04 7.69 7.50 3hqcA1 PRO 1392 HA -0.05 0.11 0.49 -0.51 4.44 4.47 3hqcA1 PRO 1392 HB2 -0.08 -0.17 0.01 -0.04 2.28 1.99 3hqcA1 PRO 1392 HB3 -0.04 0.17 0.11 -0.04 2.02 2.22 3hqcA1 PRO 1392 HG2 -0.11 -0.19 0.01 -0.04 2.03 1.69 3hqcA1 PRO 1392 HG3 -0.06 0.22 0.03 -0.04 2.03 2.19 3hqcA1 PRO 1392 HD2 -0.08 0.09 -0.03 -0.04 3.68 3.62 3hqcA1 PRO 1392 HD3 -0.04 0.22 -0.59 -0.04 3.65 3.20 3hqcA1 ALA 1393 H -0.07 0.16 0.15 -0.55 8.40 8.09 3hqcA1 ALA 1393 HA -0.57 0.10 0.25 -0.75 4.34 3.37 3hqcA1 ALA 1393 HB3 0.05 0.03 -0.06 -0.04 1.41 1.39 3hqcA1 GLY 1394 H -0.13 0.11 -0.20 -0.55 8.43 7.67 3hqcA1 GLY 1394 HA2 -0.15 0.05 0.32 -0.51 4.01 3.72 3hqcA1 GLY 1394 HA3 -0.13 0.11 0.24 -0.51 4.01 3.73 3hqcA1 ALA 1395 H -0.24 0.19 -0.27 -0.55 8.40 7.53 3hqcA1 ALA 1395 HA -0.45 0.07 0.45 -0.75 4.34 3.65 3hqcA1 ALA 1395 HB3 -0.32 0.06 0.02 -0.04 1.41 1.12 3hqcA1 ILE 1396 H -0.40 0.41 -0.23 -0.55 8.25 7.48 3hqcA1 ILE 1396 HA -0.10 0.07 0.32 -0.75 4.18 3.71 3hqcA1 ILE 1396 HB -0.97 0.06 0.00 -0.04 1.89 0.94 3hqcA1 ILE 1396 HG12 -0.16 0.01 -0.13 -0.04 1.49 1.16 3hqcA1 ILE 1396 HG13 -0.31 0.15 -0.19 -0.04 1.21 0.81 3hqcA1 ILE 1396 HG23 -0.54 -0.00 -0.20 -0.04 0.93 0.14 3hqcA1 ILE 1396 HD13 -0.45 -0.01 -0.18 -0.04 0.88 0.20 3hqcA1 VAL 1397 H -0.41 0.56 -0.16 -0.55 8.24 7.68 3hqcA1 VAL 1397 HA -0.13 0.02 0.37 -0.75 4.13 3.63 3hqcA1 VAL 1397 HB -0.18 0.10 0.08 -0.04 2.12 2.08 3hqcA1 VAL 1397 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 3hqcA1 VAL 1397 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.65 3hqcA1 THR 1398 H -0.28 0.49 -0.25 -0.55 8.28 7.69 3hqcA1 THR 1398 HA -0.12 0.00 0.39 -0.75 4.39 3.91 3hqcA1 THR 1398 HB -0.49 0.00 0.17 -0.04 4.32 3.96 3hqcA1 THR 1398 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.94 3hqcA1 PHE 1399 H -0.37 0.62 -0.15 -0.55 8.34 7.88 3hqcA1 PHE 1399 HA -0.05 0.05 0.42 -0.75 4.62 4.29 3hqcA1 PHE 1399 HB2 -0.07 0.08 0.13 -0.04 3.15 3.25 3hqcA1 PHE 1399 HB3 -0.04 -0.02 -0.00 -0.04 3.06 2.96 3hqcA1 PHE 1399 HD2 -0.06 -0.04 -0.06 -0.04 7.28 7.09 3hqcA1 PHE 1399 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 3hqcA1 PHE 1399 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.20 3hqcA1 ILE 1400 H 0.03 0.56 -0.13 -0.55 8.25 8.16 3hqcA1 ILE 1400 HA 0.01 0.03 0.38 -0.75 4.18 3.85 3hqcA1 ILE 1400 HB -0.01 0.06 0.10 -0.04 1.89 1.99 3hqcA1 ILE 1400 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.37 3hqcA1 ILE 1400 HG13 0.07 0.15 0.01 -0.04 1.21 1.39 3hqcA1 ILE 1400 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 3hqcA1 ILE 1400 HD13 0.19 -0.04 -0.16 -0.04 0.88 0.83 3hqcA1 THR 1401 H -0.03 0.48 -0.18 -0.55 8.28 8.00 3hqcA1 THR 1401 HA -0.02 0.00 0.32 -0.75 4.39 3.94 3hqcA1 THR 1401 HB -0.08 0.00 0.10 -0.04 4.32 4.30 3hqcA1 THR 1401 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 3hqcA1 LYS 1402 H 0.03 0.41 -0.25 -0.55 8.42 8.05 3hqcA1 LYS 1402 HA 0.02 0.01 0.47 -0.75 4.32 4.06 3hqcA1 VAL 1403 H 0.02 0.41 -0.17 -0.55 8.24 7.95 3hqcA1 VAL 1403 HA 0.00 0.02 0.31 -0.75 4.13 3.71 3hqcA1 VAL 1403 HB -0.01 -0.00 0.13 -0.04 2.12 2.19 3hqcA1 VAL 1403 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3hqcA1 VAL 1403 HG23 -0.02 0.01 0.12 -0.04 0.95 1.02 3hqcA1 LEU 1405 HA 0.01 -0.11 0.32 -0.75 4.35 3.82 3hqcA1 LEU 1405 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 3hqcA1 LEU 1405 HB3 0.01 0.07 0.14 -0.04 1.64 1.83 3hqcA1 LEU 1405 HG 0.01 -0.02 -0.12 -0.04 1.64 1.46 3hqcA1 LEU 1405 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 3hqcA1 LEU 1405 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 3hqcA1 GLY 1406 H 0.01 0.77 -0.29 -0.55 8.43 8.37 3hqcA1 GLY 1406 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 3hqcA1 GLY 1406 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64