============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 9 0.900 -194.189-225.084-155.623 -99.200 -91.000 HIS 41 0.900 -207.334-209.423-153.012 -99.200 -91.000 PHE 53 1.000 -200.898-219.168-156.244 -99.200 -91.000 TYR 54 0.840 -207.398-220.612-157.235 -99.200 -91.000 TYR 64 0.840 -196.722-230.159-170.743 -99.200 -91.000 HIS 89 0.900 -201.828-224.266-143.615 -99.200 -91.000 TRP 104 1.040 -207.618-236.966-178.107 -99.200 -91.000 TRP6 104 1.020 -206.310-235.975-176.405 -99.200 -91.000 PHE 119 1.000 -207.152-223.830-160.969 -99.200 -91.000 TYR 122 0.840 -206.738-233.262-153.633 -99.200 -91.000 PHE 123 1.000 -206.624-232.105-145.247 -99.200 -91.000 HIS 130 0.900 -209.549-224.034-152.005 -99.200 -91.000 PHE 137 1.000 -205.462-225.552-175.790 -99.200 -91.000 TYR 153 0.840 -211.365-200.634-175.562 -99.200 -91.000 HIS 156 0.900 -215.305-194.913-174.113 -99.200 -91.000 HIS 161 0.900 -206.352-189.520-167.084 -99.200 -91.000 HIS 164 0.900 -208.668-185.214-161.369 -99.200 -91.000 PHE 169 1.000 -216.037-188.023-164.828 -99.200 -91.000 TYR 172 0.840 -210.468-192.186-154.870 -99.200 -91.000 TYR 178 0.840 -203.751-200.434-153.260 -99.200 -91.000 PHE 187 1.000 -205.973-204.899-152.116 -99.200 -91.000 TYR 191 0.840 -201.052-210.135-155.015 -99.200 -91.000 TYR 196 0.840 -202.977-192.827-163.477 -99.200 -91.000 PHE 212 1.000 -198.250-204.978-164.141 -99.200 -91.000 PHE 221 1.000 -194.181-215.537-160.751 -99.200 -91.000 HIS 224 0.900 -196.140-211.634-159.782 -99.200 -91.000 HIS 227 0.900 -196.682-208.133-162.606 -99.200 -91.000 PHE 237 1.000 -210.716-197.162-155.798 -99.200 -91.000 TYR 252 0.840 -221.048-204.444-155.971 -99.200 -91.000 HIS 255 0.900 -219.677-215.283-158.570 -99.200 -91.000 TRP 257 1.040 -211.538-214.857-165.838 -99.200 -91.000 TRP6 257 1.020 -210.186-214.631-163.911 -99.200 -91.000 PHE 260 1.000 -206.226-212.511-167.897 -99.200 -91.000 TYR 263 0.840 -205.031-210.320-176.613 -99.200 -91.000 TYR 272 0.840 -198.034-203.162-168.966 -99.200 -91.000 TYR 275 0.840 -212.765-197.471-170.386 -99.200 -91.000 HIS 285 0.900 -222.176-208.554-167.535 -99.200 -91.000 PHE 299 1.000 -211.695-207.148-173.635 -99.200 -91.000 PHE 300 1.000 -209.081-210.422-166.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrqB1 GLU 1305 HA 0.03 -0.02 0.14 -0.75 4.29 3.68 3hrqB1 GLU 1305 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.96 3hrqB1 GLU 1305 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 3hrqB1 GLU 1305 HG2 0.26 0.13 0.04 -0.04 2.34 2.72 3hrqB1 GLU 1305 HG3 0.07 -0.53 0.16 -0.04 2.34 2.00 3hrqB1 ILE 1306 H -0.16 0.14 0.01 -0.55 8.25 7.70 3hrqB1 ILE 1306 HA -0.51 -0.01 0.25 -0.75 4.18 3.16 3hrqB1 ILE 1306 HB -1.52 0.01 -0.10 -0.04 1.89 0.24 3hrqB1 ILE 1306 HG12 -0.31 -0.06 -0.09 -0.04 1.49 0.99 3hrqB1 ILE 1306 HG13 -0.24 0.02 -0.12 -0.04 1.21 0.84 3hrqB1 ILE 1306 HG23 -0.23 0.02 -0.16 -0.04 0.93 0.52 3hrqB1 ILE 1306 HD13 -0.32 -0.02 -0.13 -0.04 0.88 0.37 3hrqB1 LYS 1307 H -0.07 0.01 -0.15 -0.55 8.42 7.65 3hrqB1 LYS 1307 HA -0.05 0.02 0.24 -0.75 4.32 3.78 3hrqB1 LYS 1307 HB2 -0.03 -0.06 -0.02 -0.04 1.87 1.71 3hrqB1 LYS 1307 HB3 -0.04 0.09 -0.06 -0.04 1.79 1.74 3hrqB1 LYS 1307 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 3hrqB1 LYS 1307 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.38 3hrqB1 LYS 1307 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3hrqB1 LYS 1307 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 3hrqB1 LYS 1307 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3hrqB1 LYS 1307 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3hrqB1 THR 1308 H -0.04 0.04 0.17 -0.55 8.28 7.90 3hrqB1 THR 1308 HA -0.03 0.11 0.56 -0.75 4.39 4.28 3hrqB1 THR 1308 HB 0.01 0.11 0.20 -0.04 4.32 4.60 3hrqB1 THR 1308 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.12 3hrqB1 THR 1309 H 0.00 0.66 0.34 -0.55 8.28 8.73 3hrqB1 THR 1309 HA -0.10 0.18 0.78 -0.75 4.39 4.50 3hrqB1 THR 1309 HB -0.22 0.06 0.00 -0.04 4.32 4.12 3hrqB1 THR 1309 HG23 -0.07 0.07 -0.44 -0.04 1.22 0.74 3hrqB1 THR 1310 H -0.35 0.37 0.27 -0.55 8.28 8.02 3hrqB1 THR 1310 HA -0.03 0.07 0.37 -0.75 4.39 4.05 3hrqB1 THR 1310 HB -0.76 0.12 0.12 -0.04 4.32 3.76 3hrqB1 THR 1310 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 3hrqB1 THR 1311 H -0.13 0.08 -0.23 -0.55 8.28 7.45 3hrqB1 THR 1311 HA -0.08 0.25 0.87 -0.75 4.39 4.67 3hrqB1 THR 1311 HB -0.40 0.03 0.09 -0.04 4.32 4.00 3hrqB1 THR 1311 HG23 -0.29 0.00 -0.09 -0.04 1.22 0.80 3hrqB1 LEU 1312 H -0.02 0.23 -0.37 -0.55 8.37 7.66 3hrqB1 LEU 1312 HA -0.08 0.14 0.69 -0.75 4.35 4.35 3hrqB1 LEU 1312 HB2 -0.04 -0.05 -0.18 -0.04 1.64 1.33 3hrqB1 LEU 1312 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.68 3hrqB1 LEU 1312 HG -0.02 -0.01 -0.02 -0.04 1.64 1.54 3hrqB1 LEU 1312 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.76 3hrqB1 LEU 1312 HD23 -0.03 0.03 -0.28 -0.04 0.89 0.56 3hrqB1 HIS 1313 H -0.08 0.41 0.29 -0.55 8.41 8.49 3hrqB1 HIS 1313 HA -0.02 0.19 0.84 -0.75 4.63 4.88 3hrqB1 HIS 1313 HB2 0.01 0.07 0.15 -0.04 3.26 3.46 3hrqB1 HIS 1313 HB3 0.00 -0.01 0.04 -0.04 3.20 3.19 3hrqB1 HIS 1313 HD2 -0.02 0.21 -0.49 -0.04 6.97 6.62 3hrqB1 HIS 1313 HE1 0.04 0.13 0.02 -0.04 7.75 7.90 3hrqB1 ARG 1314 H 0.06 0.34 0.32 -0.55 8.46 8.63 3hrqB1 ARG 1314 HA 0.01 0.18 0.57 -0.75 4.34 4.35 3hrqB1 ARG 1314 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 3hrqB1 ARG 1314 HB3 0.04 0.05 -0.31 -0.04 1.80 1.54 3hrqB1 ARG 1314 HG2 0.05 -0.13 -0.11 -0.04 1.67 1.43 3hrqB1 ARG 1314 HG3 0.01 0.05 -0.53 -0.04 1.67 1.16 3hrqB1 ARG 1314 HD2 0.01 0.08 -0.09 -0.04 3.22 3.19 3hrqB1 ARG 1314 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.06 3hrqB1 VAL 1315 H -0.01 0.22 0.15 -0.55 8.24 8.04 3hrqB1 VAL 1315 HA -0.02 0.10 0.83 -0.75 4.13 4.28 3hrqB1 VAL 1315 HB -0.02 -0.00 0.12 -0.04 2.12 2.18 3hrqB1 VAL 1315 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 3hrqB1 VAL 1315 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.83 3hrqB1 VAL 1316 H -0.02 0.63 0.42 -0.55 8.24 8.72 3hrqB1 VAL 1316 HA -0.02 0.10 0.66 -0.75 4.13 4.13 3hrqB1 VAL 1316 HB -0.04 0.01 -0.05 -0.04 2.12 2.00 3hrqB1 VAL 1316 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 3hrqB1 VAL 1316 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 3hrqB1 GLU 1317 H -0.01 0.47 0.30 -0.55 8.60 8.81 3hrqB1 GLU 1317 HA -0.01 0.13 0.56 -0.75 4.29 4.23 3hrqB1 GLU 1317 HB2 -0.03 0.13 -0.22 -0.04 2.09 1.93 3hrqB1 GLU 1317 HB3 -0.02 -0.08 -0.04 -0.04 1.99 1.81 3hrqB1 GLU 1317 HG2 -0.00 -0.02 -0.19 -0.04 2.34 2.08 3hrqB1 GLU 1317 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 3hrqB1 GLU 1318 H 0.01 0.23 0.02 -0.55 8.60 8.31 3hrqB1 GLU 1318 HA 0.04 0.32 0.84 -0.75 4.29 4.74 3hrqB1 GLU 1318 HB2 0.05 0.03 -0.05 -0.04 2.09 2.08 3hrqB1 GLU 1318 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 3hrqB1 GLU 1318 HG2 0.08 -0.04 -0.13 -0.04 2.34 2.21 3hrqB1 GLU 1318 HG3 0.11 0.07 -0.02 -0.04 2.34 2.45 3hrqB1 THR 1319 H 0.03 0.44 0.22 -0.55 8.28 8.42 3hrqB1 THR 1319 HA 0.03 0.20 1.10 -0.75 4.39 4.97 3hrqB1 THR 1319 HB 0.01 0.07 -0.01 -0.04 4.32 4.35 3hrqB1 THR 1319 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 3hrqB1 THR 1320 H 0.05 0.20 0.18 -0.55 8.28 8.16 3hrqB1 THR 1320 HA 0.11 0.11 0.94 -0.75 4.39 4.79 3hrqB1 THR 1320 HB 0.09 -0.03 0.11 -0.04 4.32 4.44 3hrqB1 THR 1320 HG23 0.22 0.03 -0.02 -0.04 1.22 1.42 3hrqB1 LYS 1321 H 0.08 0.70 0.33 -0.55 8.42 8.98 3hrqB1 LYS 1321 HA 0.05 0.15 0.72 -0.75 4.32 4.48 3hrqB1 LYS 1321 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 3hrqB1 LYS 1321 HB3 -0.02 0.02 -0.29 -0.04 1.79 1.46 3hrqB1 LYS 1321 HG2 -0.13 0.08 -0.39 -0.04 1.46 0.99 3hrqB1 LYS 1321 HG3 -0.15 -0.20 -0.35 -0.04 1.46 0.73 3hrqB1 LYS 1321 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.47 3hrqB1 LYS 1321 HD3 -0.07 0.02 -0.16 -0.04 1.68 1.42 3hrqB1 LYS 1321 HE2 -0.18 0.03 -0.26 -0.04 2.99 2.54 3hrqB1 LYS 1321 HE3 -0.20 -0.05 -0.30 -0.04 2.99 2.40 3hrqB1 PRO 1322 HA 0.16 0.15 0.55 -0.51 4.44 4.80 3hrqB1 PRO 1322 HB2 0.04 0.04 0.03 -0.04 2.28 2.34 3hrqB1 PRO 1322 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 3hrqB1 PRO 1322 HG2 -0.03 -0.10 0.14 -0.04 2.03 2.01 3hrqB1 PRO 1322 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 3hrqB1 PRO 1322 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 3hrqB1 PRO 1322 HD3 0.02 0.14 0.17 -0.04 3.65 3.95 3hrqB1 LEU 1323 H -0.12 0.08 -0.07 -0.55 8.37 7.72 3hrqB1 LEU 1323 HA -0.29 0.42 0.86 -0.75 4.35 4.58 3hrqB1 LEU 1323 HB2 -0.16 -0.03 0.11 -0.04 1.64 1.52 3hrqB1 LEU 1323 HB3 -0.19 -0.02 0.23 -0.04 1.64 1.63 3hrqB1 LEU 1323 HG -0.05 -0.07 -0.05 -0.04 1.64 1.43 3hrqB1 LEU 1323 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 3hrqB1 LEU 1323 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.85 3hrqB1 GLY 1324 H -0.74 0.38 -0.49 -0.55 8.43 7.03 3hrqB1 GLY 1324 HA2 -2.80 -0.03 0.07 -0.51 4.01 0.74 3hrqB1 GLY 1324 HA3 -0.83 0.31 0.88 -0.51 4.01 3.86 3hrqB1 ALA 1325 H -0.36 0.48 0.32 -0.55 8.40 8.29 3hrqB1 ALA 1325 HA -0.05 0.20 0.64 -0.75 4.34 4.37 3hrqB1 ALA 1325 HB3 0.24 0.02 -0.04 -0.04 1.41 1.59 3hrqB1 THR 1326 H 0.03 0.51 0.30 -0.55 8.28 8.57 3hrqB1 THR 1326 HA 0.01 0.32 1.09 -0.75 4.39 5.05 3hrqB1 THR 1326 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 3hrqB1 THR 1326 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 3hrqB1 LEU 1327 H 0.02 0.74 0.36 -0.55 8.37 8.94 3hrqB1 LEU 1327 HA 0.05 0.23 1.05 -0.75 4.35 4.93 3hrqB1 LEU 1327 HB2 0.13 0.03 -0.06 -0.04 1.64 1.70 3hrqB1 LEU 1327 HB3 0.09 -0.04 0.15 -0.04 1.64 1.80 3hrqB1 LEU 1327 HG 0.04 -0.06 -0.28 -0.04 1.64 1.30 3hrqB1 LEU 1327 HD13 0.05 0.04 0.04 -0.04 0.93 1.02 3hrqB1 LEU 1327 HD23 0.20 -0.00 -0.05 -0.04 0.89 0.99 3hrqB1 VAL 1328 H 0.00 0.90 0.40 -0.55 8.24 9.00 3hrqB1 VAL 1328 HA -0.03 0.36 1.28 -0.75 4.13 4.99 3hrqB1 VAL 1328 HB -0.04 -0.14 0.19 -0.04 2.12 2.09 3hrqB1 VAL 1328 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.77 3hrqB1 VAL 1328 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 3hrqB1 VAL 1329 H -0.02 0.64 0.44 -0.55 8.24 8.76 3hrqB1 VAL 1329 HA -0.01 0.13 1.25 -0.75 4.13 4.74 3hrqB1 VAL 1329 HB -0.01 -0.00 0.12 -0.04 2.12 2.19 3hrqB1 VAL 1329 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 3hrqB1 VAL 1329 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 3hrqB1 GLU 1330 H 0.01 0.63 0.45 -0.55 8.60 9.14 3hrqB1 GLU 1330 HA 0.03 0.32 1.13 -0.75 4.29 5.01 3hrqB1 GLU 1330 HB2 0.00 0.02 -0.20 -0.04 2.09 1.88 3hrqB1 GLU 1330 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.93 3hrqB1 GLU 1330 HG2 0.05 -0.10 -0.20 -0.04 2.34 2.05 3hrqB1 GLU 1330 HG3 0.04 0.05 -0.12 -0.04 2.34 2.27 3hrqB1 THR 1331 H 0.03 0.54 0.28 -0.55 8.28 8.58 3hrqB1 THR 1331 HA -0.38 0.02 0.88 -0.75 4.39 4.15 3hrqB1 THR 1331 HB 0.03 0.00 0.18 -0.04 4.32 4.49 3hrqB1 THR 1331 HG23 -0.35 -0.01 -0.23 -0.04 1.22 0.58 3hrqB1 ASP 1332 H 0.37 0.20 0.08 -0.55 8.40 8.50 3hrqB1 ASP 1332 HA 0.07 0.22 0.64 -0.75 4.63 4.81 3hrqB1 ASP 1332 HB2 0.15 0.08 0.06 -0.04 2.71 2.96 3hrqB1 ASP 1332 HB3 0.24 0.01 0.24 -0.04 2.70 3.14 3hrqB1 ILE 1333 H -0.01 0.61 0.29 -0.55 8.25 8.59 3hrqB1 ILE 1333 HA 0.05 0.09 0.29 -0.75 4.18 3.86 3hrqB1 ILE 1333 HB -0.22 0.03 0.12 -0.04 1.89 1.78 3hrqB1 ILE 1333 HG12 -0.13 0.21 0.13 -0.04 1.49 1.65 3hrqB1 ILE 1333 HG13 -0.18 -0.04 -0.23 -0.04 1.21 0.72 3hrqB1 ILE 1333 HG23 -0.12 0.03 0.03 -0.04 0.93 0.83 3hrqB1 ILE 1333 HD13 -0.27 0.01 -0.09 -0.04 0.88 0.49 3hrqB1 SER 1334 H 0.02 -0.08 -0.65 -0.55 8.46 7.20 3hrqB1 SER 1334 HA -0.02 0.21 0.68 -0.75 4.49 4.61 3hrqB1 SER 1334 HB2 0.03 -0.16 -0.11 -0.04 3.95 3.67 3hrqB1 SER 1334 HB3 0.03 0.03 -0.12 -0.04 3.93 3.83 3hrqB1 ARG 1335 H 0.09 0.37 -0.07 -0.55 8.46 8.30 3hrqB1 ARG 1335 HA 0.02 0.04 0.39 -0.75 4.34 4.04 3hrqB1 ARG 1335 HB2 0.09 0.14 0.21 -0.04 1.90 2.30 3hrqB1 ARG 1335 HB3 0.07 -0.08 0.08 -0.04 1.80 1.82 3hrqB1 ARG 1335 HG2 -0.05 -0.10 0.05 -0.04 1.67 1.53 3hrqB1 ARG 1335 HG3 -0.03 0.03 0.08 -0.04 1.67 1.71 3hrqB1 ARG 1335 HD2 -0.17 0.04 0.03 -0.04 3.22 3.07 3hrqB1 ARG 1335 HD3 -0.30 -0.01 0.06 -0.04 3.22 2.93 3hrqB1 LYS 1336 H 0.01 0.16 0.21 -0.55 8.42 8.25 3hrqB1 LYS 1336 HA 0.03 0.12 0.36 -0.75 4.32 4.07 3hrqB1 LYS 1336 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 3hrqB1 LYS 1336 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 3hrqB1 LYS 1336 HG2 0.02 0.06 0.09 -0.04 1.46 1.59 3hrqB1 LYS 1336 HG3 0.01 0.00 0.14 -0.04 1.46 1.58 3hrqB1 LYS 1336 HD2 0.01 0.03 0.04 -0.04 1.69 1.74 3hrqB1 LYS 1336 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 3hrqB1 LYS 1336 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3hrqB1 LYS 1336 HE3 0.01 0.02 0.03 -0.04 2.99 3.02 3hrqB1 ASP 1337 H 0.02 0.05 -0.33 -0.55 8.40 7.59 3hrqB1 ASP 1337 HA 0.04 0.16 0.58 -0.75 4.63 4.66 3hrqB1 ASP 1337 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 3hrqB1 ASP 1337 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.69 3hrqB1 VAL 1338 H 0.09 0.40 -0.18 -0.55 8.24 8.00 3hrqB1 VAL 1338 HA 0.16 0.18 0.96 -0.75 4.13 4.67 3hrqB1 VAL 1338 HB 0.21 0.13 -0.06 -0.04 2.12 2.36 3hrqB1 VAL 1338 HG13 0.23 -0.02 -0.12 -0.04 0.97 1.02 3hrqB1 VAL 1338 HG23 0.31 -0.03 -0.00 -0.04 0.95 1.18 3hrqB1 ASN 1339 H 0.06 0.48 -0.02 -0.55 8.53 8.50 3hrqB1 ASN 1339 HA -0.01 0.33 0.37 -0.75 4.76 4.69 3hrqB1 ASN 1339 HB2 0.02 0.10 -0.35 -0.04 2.88 2.61 3hrqB1 ASN 1339 HB3 0.02 -0.09 -0.02 -0.04 2.79 2.65 3hrqB1 ASN 1339 HD21 -0.02 0.04 -0.10 -0.04 7.03 6.91 3hrqB1 ASN 1339 HD22 0.00 -0.05 -0.14 -0.04 7.74 7.51 3hrqB1 GLY 1340 H 0.04 0.16 -0.17 -0.55 8.43 7.91 3hrqB1 GLY 1340 HA2 0.01 0.12 0.36 -0.51 4.01 3.99 3hrqB1 GLY 1340 HA3 0.05 0.02 0.24 -0.51 4.01 3.81 3hrqB1 LEU 1341 H 0.11 0.09 -0.49 -0.55 8.37 7.52 3hrqB1 LEU 1341 HA 0.24 0.03 0.30 -0.75 4.35 4.17 3hrqB1 LEU 1341 HB2 0.16 0.01 0.03 -0.04 1.64 1.80 3hrqB1 LEU 1341 HB3 0.22 0.18 0.05 -0.04 1.64 2.05 3hrqB1 LEU 1341 HG 0.20 -0.04 -0.14 -0.04 1.64 1.62 3hrqB1 LEU 1341 HD13 0.04 -0.04 -0.02 -0.04 0.93 0.87 3hrqB1 LEU 1341 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 3hrqB1 ALA 1342 H 0.02 0.52 -0.19 -0.55 8.40 8.20 3hrqB1 ALA 1342 HA -0.40 -0.09 0.47 -0.75 4.34 3.57 3hrqB1 ALA 1342 HB3 -0.40 0.02 0.10 -0.04 1.41 1.10 3hrqB1 ARG 1343 H -0.09 0.33 -0.70 -0.55 8.46 7.45 3hrqB1 ARG 1343 HA -0.21 0.12 0.65 -0.75 4.34 4.15 3hrqB1 ARG 1343 HB2 -0.08 0.10 0.20 -0.04 1.90 2.08 3hrqB1 ARG 1343 HB3 -0.11 -0.05 0.08 -0.04 1.80 1.68 3hrqB1 ARG 1343 HG2 -0.11 0.03 -0.05 -0.04 1.67 1.50 3hrqB1 ARG 1343 HG3 -0.13 -0.03 -0.16 -0.04 1.67 1.31 3hrqB1 ARG 1343 HD2 -0.05 0.00 -0.16 -0.04 3.22 2.98 3hrqB1 ARG 1343 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 3hrqB1 GLY 1344 H -0.38 0.30 -0.04 -0.55 8.43 7.77 3hrqB1 GLY 1344 HA2 -1.29 0.01 0.47 -0.51 4.01 2.68 3hrqB1 GLY 1344 HA3 -1.00 -0.11 0.33 -0.51 4.01 2.72 3hrqB1 HIS 1345 H -0.33 0.38 0.18 -0.55 8.41 8.10 3hrqB1 HIS 1345 HA -0.46 0.25 1.02 -0.75 4.63 4.68 3hrqB1 HIS 1345 HB2 -0.23 -0.02 -0.04 -0.04 3.26 2.94 3hrqB1 HIS 1345 HB3 -0.37 0.06 -0.03 -0.04 3.20 2.81 3hrqB1 HIS 1345 HD2 -0.21 0.18 -0.37 -0.04 6.97 6.53 3hrqB1 HIS 1345 HE1 0.09 -0.05 -0.07 -0.04 7.75 7.67 3hrqB1 LEU 1346 H -0.25 0.58 0.21 -0.55 8.37 8.37 3hrqB1 LEU 1346 HA -0.09 0.31 0.69 -0.75 4.35 4.51 3hrqB1 LEU 1346 HB2 -0.09 0.02 -0.34 -0.04 1.64 1.19 3hrqB1 LEU 1346 HB3 -0.09 -0.12 0.01 -0.04 1.64 1.40 3hrqB1 LEU 1346 HG -0.05 -0.15 -0.40 -0.04 1.64 0.99 3hrqB1 LEU 1346 HD13 -0.06 0.07 -0.48 -0.04 0.93 0.42 3hrqB1 LEU 1346 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 3hrqB1 VAL 1347 H -0.07 0.74 0.09 -0.55 8.24 8.46 3hrqB1 VAL 1347 HA -0.07 0.25 1.02 -0.75 4.13 4.58 3hrqB1 VAL 1347 HB -0.05 0.02 0.08 -0.04 2.12 2.14 3hrqB1 VAL 1347 HG13 -0.04 0.05 -0.09 -0.04 0.97 0.85 3hrqB1 VAL 1347 HG23 -0.08 0.00 -0.16 -0.04 0.95 0.67 3hrqB1 ASP 1348 H -0.04 0.29 0.07 -0.55 8.40 8.17 3hrqB1 ASP 1348 HA -0.02 0.05 0.30 -0.75 4.63 4.20 3hrqB1 ASP 1348 HB2 -0.02 0.18 -0.09 -0.04 2.71 2.74 3hrqB1 ASP 1348 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.84 3hrqB1 GLY 1349 H -0.03 0.06 -0.38 -0.55 8.43 7.53 3hrqB1 GLY 1349 HA2 -0.02 -0.04 0.16 -0.51 4.01 3.59 3hrqB1 GLY 1349 HA3 -0.02 0.10 0.35 -0.51 4.01 3.93 3hrqB1 ILE 1350 H -0.03 0.46 -0.71 -0.55 8.25 7.41 3hrqB1 ILE 1350 HA -0.03 0.20 0.78 -0.75 4.18 4.37 3hrqB1 ILE 1350 HB -0.03 0.03 0.07 -0.04 1.89 1.91 3hrqB1 ILE 1350 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 3hrqB1 ILE 1350 HG13 -0.02 0.12 -0.17 -0.04 1.21 1.10 3hrqB1 ILE 1350 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.75 3hrqB1 ILE 1350 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.62 3hrqB1 PRO 1351 HA -0.09 0.18 0.61 -0.51 4.44 4.62 3hrqB1 PRO 1351 HB2 -0.11 -0.00 -0.01 -0.04 2.28 2.12 3hrqB1 PRO 1351 HB3 -0.07 -0.01 0.04 -0.04 2.02 1.94 3hrqB1 PRO 1351 HG2 -0.07 -0.06 -0.02 -0.04 2.03 1.85 3hrqB1 PRO 1351 HG3 -0.05 0.11 0.02 -0.04 2.03 2.07 3hrqB1 PRO 1351 HD2 -0.03 0.08 0.20 -0.04 3.68 3.89 3hrqB1 PRO 1351 HD3 -0.04 0.21 0.17 -0.04 3.65 3.95 3hrqB1 LEU 1352 H -0.15 0.53 0.34 -0.55 8.37 8.55 3hrqB1 LEU 1352 HA -0.14 0.29 1.03 -0.75 4.35 4.78 3hrqB1 LEU 1352 HB2 -0.11 -0.13 -0.02 -0.04 1.64 1.34 3hrqB1 LEU 1352 HB3 -0.11 0.00 -0.03 -0.04 1.64 1.46 3hrqB1 LEU 1352 HG -0.07 0.15 -0.49 -0.04 1.64 1.19 3hrqB1 LEU 1352 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 3hrqB1 LEU 1352 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.72 3hrqB1 CYS 1353 H -0.22 0.52 0.37 -0.55 8.50 8.62 3hrqB1 CYS 1353 HA -0.36 0.28 0.85 -0.75 4.58 4.59 3hrqB1 CYS 1353 HB2 -0.41 0.08 0.16 -0.04 2.97 2.76 3hrqB1 CYS 1353 HB3 -0.36 -0.09 0.17 -0.04 2.97 2.65 3hrqB1 THR 1354 H -0.26 0.12 0.23 -0.55 8.28 7.81 3hrqB1 THR 1354 HA -0.21 0.29 0.67 -0.75 4.39 4.39 3hrqB1 THR 1354 HB -0.08 -0.05 0.09 -0.04 4.32 4.24 3hrqB1 THR 1354 HG23 -0.70 0.05 -0.02 -0.04 1.22 0.50 3hrqB1 PRO 1355 HA 0.08 0.11 0.36 -0.51 4.44 4.48 3hrqB1 PRO 1355 HB2 0.36 -0.01 -0.05 -0.04 2.28 2.55 3hrqB1 PRO 1355 HB3 -0.02 0.07 -0.03 -0.04 2.02 2.00 3hrqB1 PRO 1355 HG2 0.10 0.04 -0.01 -0.04 2.03 2.12 3hrqB1 PRO 1355 HG3 0.04 0.15 -0.02 -0.04 2.03 2.15 3hrqB1 PRO 1355 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 3hrqB1 PRO 1355 HD3 -0.03 0.27 0.20 -0.04 3.65 4.05 3hrqB1 SER 1356 H 0.11 0.16 -0.34 -0.55 8.46 7.84 3hrqB1 SER 1356 HA 0.23 0.06 0.32 -0.75 4.49 4.34 3hrqB1 SER 1356 HB2 0.03 -0.03 0.03 -0.04 3.95 3.94 3hrqB1 SER 1356 HB3 0.07 0.01 -0.09 -0.04 3.93 3.88 3hrqB1 PHE 1357 H -0.02 0.54 -0.41 -0.55 8.34 7.89 3hrqB1 PHE 1357 HA -0.13 0.02 0.43 -0.75 4.62 4.19 3hrqB1 PHE 1357 HB2 -0.28 -0.03 0.14 -0.04 3.15 2.94 3hrqB1 PHE 1357 HB3 -0.66 0.07 0.05 -0.04 3.06 2.48 3hrqB1 PHE 1357 HD2 -0.16 0.01 -0.15 -0.04 7.28 6.94 3hrqB1 PHE 1357 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.24 3hrqB1 PHE 1357 HZ -0.06 0.01 -0.03 -0.04 7.32 7.20 3hrqB1 TYR 1358 H -0.40 0.28 -0.16 -0.55 8.29 7.46 3hrqB1 TYR 1358 HA -0.27 0.06 0.38 -0.75 4.56 3.98 3hrqB1 TYR 1358 HB2 -0.48 0.12 0.02 -0.04 3.06 2.68 3hrqB1 TYR 1358 HB3 -2.08 -0.02 -0.09 -0.04 2.98 0.76 3hrqB1 TYR 1358 HD2 -0.28 -0.01 -0.06 -0.04 7.15 6.76 3hrqB1 TYR 1358 HE2 -0.11 0.03 -0.13 -0.04 6.85 6.59 3hrqB1 ALA 1359 H 0.15 0.47 -0.20 -0.55 8.40 8.29 3hrqB1 ALA 1359 HA 0.31 0.02 0.27 -0.75 4.34 4.19 3hrqB1 ALA 1359 HB3 0.48 0.02 -0.01 -0.04 1.41 1.86 3hrqB1 ASP 1360 H 0.02 0.51 -0.35 -0.55 8.40 8.02 3hrqB1 ASP 1360 HA 0.05 -0.04 0.43 -0.75 4.63 4.31 3hrqB1 ASP 1360 HB2 -0.11 0.22 0.16 -0.04 2.71 2.95 3hrqB1 ASP 1360 HB3 -0.22 0.18 0.18 -0.04 2.70 2.81 3hrqB1 ILE 1361 H 0.00 0.44 -0.14 -0.55 8.25 8.00 3hrqB1 ILE 1361 HA 0.04 -0.02 0.30 -0.75 4.18 3.75 3hrqB1 ILE 1361 HB 0.37 0.11 0.09 -0.04 1.89 2.42 3hrqB1 ILE 1361 HG12 -0.06 0.07 -0.02 -0.04 1.49 1.44 3hrqB1 ILE 1361 HG13 -0.17 0.06 0.11 -0.04 1.21 1.16 3hrqB1 ILE 1361 HG23 0.15 -0.02 -0.09 -0.04 0.93 0.92 3hrqB1 ILE 1361 HD13 0.18 -0.03 -0.02 -0.04 0.88 0.97 3hrqB1 ALA 1362 H 0.27 0.61 -0.27 -0.55 8.40 8.47 3hrqB1 ALA 1362 HA 0.21 0.01 0.29 -0.75 4.34 4.10 3hrqB1 ALA 1362 HB3 0.35 0.03 -0.05 -0.04 1.41 1.70 3hrqB1 MET 1363 H 0.15 0.59 -0.20 -0.55 8.47 8.46 3hrqB1 MET 1363 HA 0.10 0.02 0.37 -0.75 4.52 4.26 3hrqB1 MET 1363 HB2 0.07 0.11 0.15 -0.04 2.15 2.44 3hrqB1 MET 1363 HB3 0.04 -0.03 -0.02 -0.04 2.03 1.98 3hrqB1 MET 1363 HG2 0.12 0.13 0.03 -0.04 2.63 2.86 3hrqB1 MET 1363 HG3 0.03 -0.08 -0.07 -0.04 2.56 2.40 3hrqB1 MET 1363 HE3 -0.32 0.02 0.02 -0.04 2.10 1.78 3hrqB1 GLN 1364 H 0.08 0.41 -0.30 -0.55 8.47 8.12 3hrqB1 GLN 1364 HA 0.06 0.03 0.39 -0.75 4.36 4.09 3hrqB1 GLN 1364 HB2 0.05 0.14 0.13 -0.04 2.15 2.43 3hrqB1 GLN 1364 HB3 0.02 0.03 -0.09 -0.04 2.02 1.93 3hrqB1 GLN 1364 HG2 0.02 -0.00 -0.09 -0.04 2.40 2.29 3hrqB1 GLN 1364 HG3 0.04 0.10 0.01 -0.04 2.39 2.50 3hrqB1 GLN 1364 HE21 -0.04 -0.10 -0.17 -0.04 6.97 6.62 3hrqB1 GLN 1364 HE22 0.00 -0.02 -0.25 -0.04 7.69 7.39 3hrqB1 VAL 1365 H 0.10 0.63 -0.01 -0.55 8.24 8.41 3hrqB1 VAL 1365 HA 0.14 0.05 0.40 -0.75 4.13 3.97 3hrqB1 VAL 1365 HB 0.11 -0.02 -0.01 -0.04 2.12 2.16 3hrqB1 VAL 1365 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 3hrqB1 VAL 1365 HG23 0.09 0.06 -0.06 -0.04 0.95 1.00 3hrqB1 GLY 1366 H 0.15 0.44 -0.46 -0.55 8.43 8.01 3hrqB1 GLY 1366 HA2 0.28 0.03 0.37 -0.51 4.01 4.17 3hrqB1 GLY 1366 HA3 0.23 0.08 0.21 -0.51 4.01 4.02 3hrqB1 GLN 1367 H 0.12 0.78 0.02 -0.55 8.47 8.85 3hrqB1 GLN 1367 HA 0.01 0.04 0.35 -0.75 4.36 4.01 3hrqB1 GLN 1367 HB2 0.07 0.04 0.13 -0.04 2.15 2.35 3hrqB1 GLN 1367 HB3 0.03 -0.03 -0.00 -0.04 2.02 1.98 3hrqB1 GLN 1367 HG2 0.03 0.02 0.06 -0.04 2.40 2.48 3hrqB1 GLN 1367 HG3 0.07 0.14 0.15 -0.04 2.39 2.70 3hrqB1 GLN 1367 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 3hrqB1 GLN 1367 HE22 0.00 -0.02 0.02 -0.04 7.69 7.66 3hrqB1 TYR 1368 H 0.19 0.44 -0.38 -0.55 8.29 7.98 3hrqB1 TYR 1368 HA -0.02 0.01 0.35 -0.75 4.56 4.14 3hrqB1 TYR 1368 HB2 0.01 -0.02 0.07 -0.04 3.06 3.08 3hrqB1 TYR 1368 HB3 0.02 0.08 0.09 -0.04 2.98 3.13 3hrqB1 TYR 1368 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.08 3hrqB1 TYR 1368 HE2 0.01 0.09 -0.07 -0.04 6.85 6.84 3hrqB1 SER 1369 H 0.11 0.49 -0.19 -0.55 8.46 8.32 3hrqB1 SER 1369 HA -0.27 -0.00 0.33 -0.75 4.49 3.80 3hrqB1 SER 1369 HB2 0.17 0.08 0.08 -0.04 3.95 4.24 3hrqB1 SER 1369 HB3 0.11 -0.06 -0.07 -0.04 3.93 3.87 3hrqB1 MET 1370 H -0.26 0.61 -0.25 -0.55 8.47 8.02 3hrqB1 MET 1370 HA -0.76 0.05 0.33 -0.75 4.52 3.38 3hrqB1 MET 1370 HB2 -1.59 -0.02 -0.03 -0.04 2.15 0.48 3hrqB1 MET 1370 HB3 -0.39 0.06 0.10 -0.04 2.03 1.76 3hrqB1 MET 1370 HG2 -0.35 0.00 -0.30 -0.04 2.63 1.94 3hrqB1 MET 1370 HG3 -0.79 0.01 -0.05 -0.04 2.56 1.69 3hrqB1 MET 1370 HE3 -0.07 0.06 -0.05 -0.04 2.10 2.00 3hrqB1 GLN 1371 H -0.20 0.62 -0.03 -0.55 8.47 8.31 3hrqB1 GLN 1371 HA -0.15 -0.02 0.39 -0.75 4.36 3.82 3hrqB1 GLN 1371 HB2 -0.09 0.06 0.05 -0.04 2.15 2.13 3hrqB1 GLN 1371 HB3 -0.08 -0.07 0.07 -0.04 2.02 1.90 3hrqB1 GLN 1371 HG2 -0.08 -0.03 -0.01 -0.04 2.40 2.24 3hrqB1 GLN 1371 HG3 -0.09 0.18 0.12 -0.04 2.39 2.55 3hrqB1 GLN 1371 HE21 -0.01 -0.07 -0.05 -0.04 6.97 6.81 3hrqB1 GLN 1371 HE22 -0.03 0.03 -0.09 -0.04 7.69 7.56 3hrqB1 ARG 1372 H -0.28 0.26 -0.73 -0.55 8.46 7.16 3hrqB1 ARG 1372 HA -0.18 0.07 0.63 -0.75 4.34 4.10 3hrqB1 ARG 1372 HB2 -0.60 0.05 0.05 -0.04 1.90 1.36 3hrqB1 ARG 1372 HB3 -0.39 0.11 0.12 -0.04 1.80 1.60 3hrqB1 ARG 1372 HG2 -0.19 -0.03 -0.20 -0.04 1.67 1.20 3hrqB1 ARG 1372 HG3 -0.19 -0.04 0.03 -0.04 1.67 1.43 3hrqB1 ARG 1372 HD2 -0.58 0.00 -0.08 -0.04 3.22 2.52 3hrqB1 ARG 1372 HD3 -0.53 -0.03 -0.11 -0.04 3.22 2.51 3hrqB1 LEU 1373 H -0.23 0.48 -0.01 -0.55 8.37 8.06 3hrqB1 LEU 1373 HA -0.21 0.06 0.58 -0.75 4.35 4.03 3hrqB1 LEU 1373 HB2 -0.23 0.17 0.10 -0.04 1.64 1.64 3hrqB1 LEU 1373 HB3 -0.30 -0.10 -0.01 -0.04 1.64 1.19 3hrqB1 LEU 1373 HG -0.50 -0.11 -0.05 -0.04 1.64 0.94 3hrqB1 LEU 1373 HD13 -0.13 0.05 -0.13 -0.04 0.93 0.67 3hrqB1 LEU 1373 HD23 -0.30 0.03 -0.05 -0.04 0.89 0.54 3hrqB1 ARG 1374 H -0.16 0.28 -0.63 -0.55 8.46 7.40 3hrqB1 ARG 1374 HA -0.12 0.12 0.94 -0.75 4.34 4.52 3hrqB1 ARG 1374 HB2 -0.12 0.05 0.01 -0.04 1.90 1.80 3hrqB1 ARG 1374 HB3 -0.09 -0.16 0.10 -0.04 1.80 1.60 3hrqB1 ARG 1374 HG2 -0.12 0.08 -0.04 -0.04 1.67 1.54 3hrqB1 ARG 1374 HG3 -0.18 0.06 -0.32 -0.04 1.67 1.19 3hrqB1 ARG 1374 HD2 -0.16 0.00 -0.07 -0.04 3.22 2.96 3hrqB1 ARG 1374 HD3 -0.09 -0.11 -0.00 -0.04 3.22 2.98 3hrqB1 ALA 1375 H -0.07 0.14 0.09 -0.55 8.40 8.01 3hrqB1 ALA 1375 HA -0.06 0.26 0.78 -0.75 4.34 4.56 3hrqB1 ALA 1375 HB3 -0.05 0.00 0.11 -0.04 1.41 1.44 3hrqB1 GLY 1376 H -0.07 0.16 -0.45 -0.55 8.43 7.53 3hrqB1 GLY 1376 HA2 -0.04 0.06 0.21 -0.51 4.01 3.73 3hrqB1 GLY 1376 HA3 -0.05 0.08 0.18 -0.51 4.01 3.71 3hrqB1 GLY 1385 HA2 0.02 -0.10 0.22 -0.51 4.01 3.63 3hrqB1 GLY 1385 HA3 -0.01 0.01 0.12 -0.51 4.01 3.61 3hrqB1 LEU 1386 H 0.06 0.13 0.07 -0.55 8.37 8.08 3hrqB1 LEU 1386 HA 0.02 0.11 0.63 -0.75 4.35 4.36 3hrqB1 LEU 1386 HB2 0.08 0.09 0.05 -0.04 1.64 1.81 3hrqB1 LEU 1386 HB3 0.05 -0.05 -0.11 -0.04 1.64 1.48 3hrqB1 LEU 1386 HG 0.08 0.02 -0.04 -0.04 1.64 1.66 3hrqB1 LEU 1386 HD13 0.19 -0.03 -0.13 -0.04 0.93 0.92 3hrqB1 LEU 1386 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 3hrqB1 VAL 1387 H 0.00 0.18 0.24 -0.55 8.24 8.12 3hrqB1 VAL 1387 HA 0.18 0.31 0.93 -0.75 4.13 4.79 3hrqB1 VAL 1387 HB 0.04 -0.06 0.16 -0.04 2.12 2.21 3hrqB1 VAL 1387 HG13 0.15 -0.02 -0.20 -0.04 0.97 0.86 3hrqB1 VAL 1387 HG23 0.14 0.05 -0.14 -0.04 0.95 0.96 3hrqB1 ASP 1388 H 0.04 0.81 0.41 -0.55 8.40 9.11 3hrqB1 ASP 1388 HA -0.06 0.28 0.95 -0.75 4.63 5.05 3hrqB1 ASP 1388 HB2 0.03 -0.03 0.00 -0.04 2.71 2.67 3hrqB1 ASP 1388 HB3 0.03 -0.01 0.24 -0.04 2.70 2.91 3hrqB1 VAL 1389 H 0.07 0.53 0.24 -0.55 8.24 8.53 3hrqB1 VAL 1389 HA 0.20 0.10 0.65 -0.75 4.13 4.33 3hrqB1 VAL 1389 HB 0.54 -0.04 0.19 -0.04 2.12 2.78 3hrqB1 VAL 1389 HG13 0.48 -0.02 -0.14 -0.04 0.97 1.25 3hrqB1 VAL 1389 HG23 0.22 0.02 -0.08 -0.04 0.95 1.07 3hrqB1 SER 1390 H 0.14 0.68 0.21 -0.55 8.46 8.94 3hrqB1 SER 1390 HA 0.33 0.09 0.83 -0.75 4.49 4.98 3hrqB1 SER 1390 HB2 0.13 0.18 0.31 -0.04 3.95 4.53 3hrqB1 SER 1390 HB3 0.11 -0.14 0.04 -0.04 3.93 3.91 3hrqB1 ASP 1391 H 0.12 0.53 0.33 -0.55 8.40 8.83 3hrqB1 ASP 1391 HA -0.01 0.07 0.44 -0.75 4.63 4.38 3hrqB1 ASP 1391 HB2 0.00 -0.02 0.01 -0.04 2.71 2.66 3hrqB1 ASP 1391 HB3 -0.02 0.01 0.17 -0.04 2.70 2.83 3hrqB1 MET 1392 H -0.33 0.27 -0.10 -0.55 8.47 7.77 3hrqB1 MET 1392 HA -0.28 0.23 0.71 -0.75 4.52 4.42 3hrqB1 MET 1392 HB2 -0.88 0.02 -0.09 -0.04 2.15 1.15 3hrqB1 MET 1392 HB3 -2.00 -0.15 0.14 -0.04 2.03 -0.02 3hrqB1 MET 1392 HG2 -2.06 -0.09 -0.12 -0.04 2.63 0.31 3hrqB1 MET 1392 HG3 -0.88 -0.01 -0.27 -0.04 2.56 1.36 3hrqB1 MET 1392 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.86 3hrqB1 VAL 1393 H -0.20 0.75 0.49 -0.55 8.24 8.72 3hrqB1 VAL 1393 HA -0.27 0.22 1.01 -0.75 4.13 4.33 3hrqB1 VAL 1393 HB -0.12 -0.05 0.18 -0.04 2.12 2.09 3hrqB1 VAL 1393 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.59 3hrqB1 VAL 1393 HG23 -0.11 0.04 -0.21 -0.04 0.95 0.62 3hrqB1 VAL 1394 H -0.27 0.58 0.23 -0.55 8.24 8.23 3hrqB1 VAL 1394 HA -0.14 0.08 1.00 -0.75 4.13 4.32 3hrqB1 VAL 1394 HB -0.10 0.10 0.05 -0.04 2.12 2.12 3hrqB1 VAL 1394 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.73 3hrqB1 VAL 1394 HG23 -0.11 -0.05 -0.17 -0.04 0.95 0.58 3hrqB1 ASP 1395 H -0.09 0.59 0.38 -0.55 8.40 8.73 3hrqB1 ASP 1395 HA -0.07 0.12 0.79 -0.75 4.63 4.72 3hrqB1 ASP 1395 HB2 -0.07 0.10 0.06 -0.04 2.71 2.76 3hrqB1 ASP 1395 HB3 -0.06 -0.04 0.01 -0.04 2.70 2.57 3hrqB1 LYS 1396 H -0.01 0.39 0.33 -0.55 8.42 8.58 3hrqB1 LYS 1396 HA 0.01 0.16 0.94 -0.75 4.32 4.67 3hrqB1 LYS 1396 HB2 -0.12 0.01 0.06 -0.04 1.87 1.78 3hrqB1 LYS 1396 HB3 -0.02 0.05 0.02 -0.04 1.79 1.81 3hrqB1 LYS 1396 HG2 -0.04 0.08 -0.03 -0.04 1.46 1.43 3hrqB1 LYS 1396 HG3 -0.07 -0.06 -0.25 -0.04 1.46 1.04 3hrqB1 LYS 1396 HD2 -0.15 -0.05 0.03 -0.04 1.69 1.47 3hrqB1 LYS 1396 HD3 -0.07 0.02 0.02 -0.04 1.68 1.61 3hrqB1 LYS 1396 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.89 3hrqB1 LYS 1396 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 3hrqB1 ALA 1397 H 0.04 0.14 0.09 -0.55 8.40 8.12 3hrqB1 ALA 1397 HA 0.04 0.01 0.36 -0.75 4.34 4.00 3hrqB1 ALA 1397 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 3hrqB1 LEU 1398 H -0.06 0.17 0.19 -0.55 8.37 8.13 3hrqB1 LEU 1398 HA -0.15 0.16 0.84 -0.75 4.35 4.45 3hrqB1 LEU 1398 HB2 -0.86 0.04 -0.01 -0.04 1.64 0.77 3hrqB1 LEU 1398 HB3 -0.25 -0.05 0.19 -0.04 1.64 1.49 3hrqB1 LEU 1398 HG -0.32 0.00 -0.27 -0.04 1.64 1.01 3hrqB1 LEU 1398 HD13 -0.37 -0.01 -0.09 -0.04 0.93 0.42 3hrqB1 LEU 1398 HD23 -0.30 -0.03 -0.06 -0.04 0.89 0.46 3hrqB1 VAL 1399 H -0.05 0.20 0.02 -0.55 8.24 7.85 3hrqB1 VAL 1399 HA -0.11 0.36 0.95 -0.75 4.13 4.58 3hrqB1 VAL 1399 HB -0.01 -0.07 0.12 -0.04 2.12 2.11 3hrqB1 VAL 1399 HG13 -0.03 0.07 -0.19 -0.04 0.97 0.78 3hrqB1 VAL 1399 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 3hrqB1 PRO 1400 HA -0.29 -0.07 0.40 -0.51 4.44 3.98 3hrqB1 PRO 1400 HB2 -0.15 0.06 0.03 -0.04 2.28 2.18 3hrqB1 PRO 1400 HB3 -0.21 0.01 -0.03 -0.04 2.02 1.75 3hrqB1 PRO 1400 HG2 -0.26 0.18 -0.30 -0.04 2.03 1.61 3hrqB1 PRO 1400 HG3 -0.30 -0.07 -0.12 -0.04 2.03 1.51 3hrqB1 PRO 1400 HD2 -0.16 0.12 -0.15 -0.04 3.68 3.45 3hrqB1 PRO 1400 HD3 -0.20 0.33 0.06 -0.04 3.65 3.79 3hrqB1 HIS 1401 H -0.44 0.18 0.23 -0.55 8.41 7.84 3hrqB1 HIS 1401 HA -0.03 0.18 0.38 -0.75 4.63 4.41 3hrqB1 HIS 1401 HB2 -0.00 0.00 0.05 -0.04 3.26 3.27 3hrqB1 HIS 1401 HB3 -0.01 0.12 0.10 -0.04 3.20 3.36 3hrqB1 HIS 1401 HD2 -0.01 0.07 0.05 -0.04 6.97 7.03 3hrqB1 HIS 1401 HE1 0.01 0.24 -0.54 -0.04 7.75 7.42 3hrqB1 GLY 1402 H -0.22 0.03 -0.21 -0.55 8.43 7.49 3hrqB1 GLY 1402 HA2 0.02 -0.03 0.24 -0.51 4.01 3.73 3hrqB1 GLY 1402 HA3 0.04 0.15 0.39 -0.51 4.01 4.09 3hrqB1 LYS 1403 H 0.99 0.02 -0.51 -0.55 8.42 8.37 3hrqB1 LYS 1403 HA 0.06 0.13 0.71 -0.75 4.32 4.47 3hrqB1 LYS 1403 HB2 -0.28 -0.03 0.05 -0.04 1.87 1.57 3hrqB1 LYS 1403 HB3 -0.12 -0.02 0.12 -0.04 1.79 1.73 3hrqB1 LYS 1403 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.35 3hrqB1 LYS 1403 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3hrqB1 LYS 1403 HD2 0.06 0.02 -0.39 -0.04 1.69 1.33 3hrqB1 LYS 1403 HD3 0.06 0.04 -0.11 -0.04 1.68 1.63 3hrqB1 LYS 1403 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.90 3hrqB1 LYS 1403 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 3hrqB1 GLY 1404 H 0.09 0.23 -0.17 -0.55 8.43 8.04 3hrqB1 GLY 1404 HA2 0.06 -0.01 0.27 -0.51 4.01 3.82 3hrqB1 GLY 1404 HA3 0.07 0.17 0.56 -0.51 4.01 4.31 3hrqB1 PRO 1405 HA 0.07 -0.10 0.39 -0.51 4.44 4.29 3hrqB1 PRO 1405 HB2 0.07 0.01 -0.05 -0.04 2.28 2.26 3hrqB1 PRO 1405 HB3 0.06 0.00 0.06 -0.04 2.02 2.10 3hrqB1 PRO 1405 HG2 0.09 0.06 0.11 -0.04 2.03 2.25 3hrqB1 PRO 1405 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 3hrqB1 PRO 1405 HD2 0.07 0.17 0.22 -0.04 3.68 4.10 3hrqB1 PRO 1405 HD3 0.06 0.09 0.15 -0.04 3.65 3.91 3hrqB1 GLN 1406 H 0.03 0.00 0.04 -0.55 8.47 7.99 3hrqB1 GLN 1406 HA 0.05 0.23 0.73 -0.75 4.36 4.61 3hrqB1 GLN 1406 HB2 -0.35 0.12 -0.14 -0.04 2.15 1.74 3hrqB1 GLN 1406 HB3 -0.19 -0.15 0.10 -0.04 2.02 1.74 3hrqB1 GLN 1406 HG2 -0.15 -0.06 -0.15 -0.04 2.40 2.01 3hrqB1 GLN 1406 HG3 -0.09 0.09 -0.04 -0.04 2.39 2.31 3hrqB1 GLN 1406 HE21 -0.14 0.39 0.02 -0.04 6.97 7.20 3hrqB1 GLN 1406 HE22 -0.09 -0.00 -0.05 -0.04 7.69 7.51 3hrqB1 LEU 1407 H 0.04 0.36 0.07 -0.55 8.37 8.30 3hrqB1 LEU 1407 HA 0.05 0.09 0.74 -0.75 4.35 4.48 3hrqB1 LEU 1407 HB2 0.10 0.20 0.16 -0.04 1.64 2.05 3hrqB1 LEU 1407 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.59 3hrqB1 LEU 1407 HG 0.07 -0.01 -0.12 -0.04 1.64 1.54 3hrqB1 LEU 1407 HD13 0.07 0.03 -0.13 -0.04 0.93 0.86 3hrqB1 LEU 1407 HD23 0.07 -0.03 -0.19 -0.04 0.89 0.70 3hrqB1 LEU 1408 H 0.05 0.67 0.45 -0.55 8.37 8.99 3hrqB1 LEU 1408 HA 0.13 0.14 0.84 -0.75 4.35 4.71 3hrqB1 LEU 1408 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 3hrqB1 LEU 1408 HB3 0.11 0.01 0.29 -0.04 1.64 2.02 3hrqB1 LEU 1408 HG 0.28 0.01 -0.28 -0.04 1.64 1.61 3hrqB1 LEU 1408 HD13 0.23 0.02 -0.16 -0.04 0.93 0.98 3hrqB1 LEU 1408 HD23 0.35 -0.01 -0.07 -0.04 0.89 1.13 3hrqB1 ARG 1409 H 0.23 0.84 0.46 -0.55 8.46 9.44 3hrqB1 ARG 1409 HA 0.07 0.24 1.17 -0.75 4.34 5.06 3hrqB1 ARG 1409 HB2 0.27 0.07 0.17 -0.04 1.90 2.36 3hrqB1 ARG 1409 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.74 3hrqB1 ARG 1409 HG2 -0.05 0.05 -0.05 -0.04 1.67 1.57 3hrqB1 ARG 1409 HG3 0.05 -0.12 -0.21 -0.04 1.67 1.34 3hrqB1 ARG 1409 HD2 -0.25 -0.02 -0.09 -0.04 3.22 2.82 3hrqB1 ARG 1409 HD3 -0.46 -0.00 -0.07 -0.04 3.22 2.65 3hrqB1 THR 1410 H 0.03 0.52 0.36 -0.55 8.28 8.64 3hrqB1 THR 1410 HA -0.18 0.35 1.11 -0.75 4.39 4.91 3hrqB1 THR 1410 HB -0.00 -0.08 0.15 -0.04 4.32 4.35 3hrqB1 THR 1410 HG23 -0.34 0.00 -0.17 -0.04 1.22 0.67 3hrqB1 THR 1411 H -0.21 0.59 0.40 -0.55 8.28 8.50 3hrqB1 THR 1411 HA -0.06 0.26 1.23 -0.75 4.39 5.07 3hrqB1 THR 1411 HB -0.07 -0.05 0.18 -0.04 4.32 4.34 3hrqB1 THR 1411 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.99 3hrqB1 LEU 1412 H -0.02 0.81 0.45 -0.55 8.37 9.06 3hrqB1 LEU 1412 HA -0.04 0.41 1.19 -0.75 4.35 5.15 3hrqB1 LEU 1412 HB2 0.01 -0.08 -0.02 -0.04 1.64 1.51 3hrqB1 LEU 1412 HB3 0.05 -0.02 0.18 -0.04 1.64 1.80 3hrqB1 LEU 1412 HG 0.05 0.08 -0.07 -0.04 1.64 1.65 3hrqB1 LEU 1412 HD13 0.13 -0.00 -0.22 -0.04 0.93 0.79 3hrqB1 LEU 1412 HD23 0.12 -0.01 -0.38 -0.04 0.89 0.58 3hrqB1 THR 1413 H -0.01 0.63 0.42 -0.55 8.28 8.77 3hrqB1 THR 1413 HA -0.01 0.28 1.17 -0.75 4.39 5.08 3hrqB1 THR 1413 HB -0.05 0.06 0.10 -0.04 4.32 4.39 3hrqB1 THR 1413 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.94 3hrqB1 MET 1414 H -0.05 0.59 0.43 -0.55 8.47 8.90 3hrqB1 MET 1414 HA 0.04 0.15 1.03 -0.75 4.52 4.99 3hrqB1 MET 1414 HB2 0.24 -0.06 0.03 -0.04 2.15 2.32 3hrqB1 MET 1414 HB3 0.40 0.05 0.13 -0.04 2.03 2.57 3hrqB1 MET 1414 HG2 0.19 0.10 0.04 -0.04 2.63 2.92 3hrqB1 MET 1414 HG3 0.17 -0.10 -0.37 -0.04 2.56 2.23 3hrqB1 MET 1414 HE3 0.27 -0.01 -0.15 -0.04 2.10 2.18 3hrqB1 GLU 1415 H 0.06 0.33 0.29 -0.55 8.60 8.73 3hrqB1 GLU 1415 HA -0.57 0.27 0.82 -0.75 4.29 4.05 3hrqB1 GLU 1415 HB2 -0.06 -0.06 0.03 -0.04 2.09 1.96 3hrqB1 GLU 1415 HB3 -0.14 0.03 0.08 -0.04 1.99 1.91 3hrqB1 GLU 1415 HG2 -0.20 0.16 0.10 -0.04 2.34 2.35 3hrqB1 GLU 1415 HG3 -0.12 -0.12 -0.52 -0.04 2.34 1.55 3hrqB1 TRP 1416 H -0.46 0.38 -0.01 -0.55 7.97 7.34 3hrqB1 TRP 1416 HA 0.01 0.05 0.51 -0.75 4.62 4.44 3hrqB1 TRP 1416 HB2 0.01 0.13 0.10 -0.04 3.23 3.43 3hrqB1 TRP 1416 HB3 0.02 0.09 -0.04 -0.04 3.23 3.26 3hrqB1 TRP 1416 HD1 0.01 0.28 -0.53 -0.04 7.22 6.93 3hrqB1 TRP 1416 HE1 0.00 0.22 -0.05 -0.04 10.20 10.33 3hrqB1 TRP 1416 HE3 0.03 0.07 -0.21 -0.04 7.59 7.44 3hrqB1 TRP 1416 HZ2 -0.00 0.16 -0.02 -0.04 7.44 7.54 3hrqB1 TRP 1416 HZ3 0.03 0.00 -0.15 -0.04 7.13 6.97 3hrqB1 TRP 1416 HH2 0.00 0.00 -0.26 -0.04 7.19 6.90 3hrqB1 PRO 1417 HA 0.10 0.10 0.49 -0.51 4.44 4.62 3hrqB1 PRO 1417 HB2 0.11 -0.07 0.11 -0.04 2.28 2.38 3hrqB1 PRO 1417 HB3 0.08 0.03 0.14 -0.04 2.02 2.22 3hrqB1 PRO 1417 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 3hrqB1 PRO 1417 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 3hrqB1 PRO 1417 HD2 0.20 0.17 0.24 -0.04 3.68 4.24 3hrqB1 PRO 1417 HD3 0.17 0.12 0.20 -0.04 3.65 4.11 3hrqB1 PRO 1418 HA 0.17 0.21 0.34 -0.51 4.44 4.65 3hrqB1 PRO 1418 HB2 0.06 -0.02 0.01 -0.04 2.28 2.29 3hrqB1 PRO 1418 HB3 0.06 0.02 0.09 -0.04 2.02 2.16 3hrqB1 PRO 1418 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 3hrqB1 PRO 1418 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 3hrqB1 PRO 1418 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 3hrqB1 PRO 1418 HD3 0.06 0.12 0.26 -0.04 3.65 4.05 3hrqB1 LYS 1419 H 0.09 -0.05 -0.58 -0.55 8.42 7.32 3hrqB1 LYS 1419 HA 0.03 0.05 0.41 -0.75 4.32 4.06 3hrqB1 LYS 1419 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 3hrqB1 LYS 1419 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 3hrqB1 LYS 1419 HG2 0.03 0.02 0.01 -0.04 1.46 1.47 3hrqB1 LYS 1419 HG3 0.04 -0.06 0.01 -0.04 1.46 1.41 3hrqB1 LYS 1419 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 3hrqB1 LYS 1419 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3hrqB1 LYS 1419 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3hrqB1 LYS 1419 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 3hrqB1 ALA 1420 H 0.03 0.22 0.05 -0.55 8.40 8.15 3hrqB1 ALA 1420 HA -0.11 0.18 0.68 -0.75 4.34 4.33 3hrqB1 ALA 1420 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 3hrqB1 ALA 1421 H -0.42 0.20 0.17 -0.55 8.40 7.81 3hrqB1 ALA 1421 HA -0.83 0.16 0.77 -0.75 4.34 3.69 3hrqB1 ALA 1421 HB3 -1.99 0.05 0.05 -0.04 1.41 -0.53 3hrqB1 ALA 1422 H -0.27 0.01 0.04 -0.55 8.40 7.64 3hrqB1 ALA 1422 HA -0.21 0.32 0.46 -0.75 4.34 4.16 3hrqB1 ALA 1422 HB3 -0.13 -0.02 0.16 -0.04 1.41 1.38 3hrqB1 THR 1423 H -0.12 0.03 -0.72 -0.55 8.28 6.92 3hrqB1 THR 1423 HA -0.01 0.20 0.74 -0.75 4.39 4.57 3hrqB1 THR 1423 HB 0.02 -0.03 0.10 -0.04 4.32 4.36 3hrqB1 THR 1423 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 3hrqB1 THR 1424 H -0.04 0.48 -0.15 -0.55 8.28 8.03 3hrqB1 THR 1424 HA 0.15 -0.04 0.52 -0.75 4.39 4.26 3hrqB1 THR 1424 HB 0.14 0.08 0.14 -0.04 4.32 4.63 3hrqB1 THR 1424 HG23 0.32 -0.05 0.06 -0.04 1.22 1.50 3hrqB1 ARG 1425 H 0.10 0.05 0.28 -0.55 8.46 8.34 3hrqB1 ARG 1425 HA 0.38 0.28 1.05 -0.75 4.34 5.30 3hrqB1 ARG 1425 HB2 0.03 -0.08 0.11 -0.04 1.90 1.93 3hrqB1 ARG 1425 HB3 0.07 0.07 0.24 -0.04 1.80 2.13 3hrqB1 ARG 1425 HG2 0.13 0.15 -0.40 -0.04 1.67 1.51 3hrqB1 ARG 1425 HG3 0.07 0.10 0.03 -0.04 1.67 1.83 3hrqB1 ARG 1425 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 3hrqB1 ARG 1425 HD3 0.05 -0.12 0.04 -0.04 3.22 3.15 3hrqB1 SER 1426 H -0.03 0.22 0.18 -0.55 8.46 8.29 3hrqB1 SER 1426 HA -0.52 0.29 0.79 -0.75 4.49 4.30 3hrqB1 SER 1426 HB2 -0.12 0.04 0.11 -0.04 3.95 3.95 3hrqB1 SER 1426 HB3 -0.11 -0.01 -0.14 -0.04 3.93 3.63 3hrqB1 ALA 1427 H -0.15 0.57 0.35 -0.55 8.40 8.63 3hrqB1 ALA 1427 HA 0.02 0.14 0.81 -0.75 4.34 4.56 3hrqB1 ALA 1427 HB3 0.08 0.01 -0.07 -0.04 1.41 1.38 3hrqB1 LYS 1428 H -0.01 0.52 0.40 -0.55 8.42 8.78 3hrqB1 LYS 1428 HA -0.02 0.15 0.94 -0.75 4.32 4.62 3hrqB1 LYS 1428 HB2 -0.03 -0.01 0.23 -0.04 1.87 2.02 3hrqB1 LYS 1428 HB3 -0.04 0.03 0.07 -0.04 1.79 1.82 3hrqB1 LYS 1428 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3hrqB1 LYS 1428 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.41 3hrqB1 LYS 1428 HD2 -0.03 0.04 0.04 -0.04 1.69 1.70 3hrqB1 LYS 1428 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 3hrqB1 LYS 1428 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3hrqB1 LYS 1428 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 3hrqB1 VAL 1429 H -0.04 0.65 0.51 -0.55 8.24 8.82 3hrqB1 VAL 1429 HA -0.14 0.42 1.18 -0.75 4.13 4.83 3hrqB1 VAL 1429 HB -0.04 -0.05 0.06 -0.04 2.12 2.06 3hrqB1 VAL 1429 HG13 -0.54 -0.02 -0.19 -0.04 0.97 0.18 3hrqB1 VAL 1429 HG23 0.00 -0.00 -0.24 -0.04 0.95 0.68 3hrqB1 LYS 1430 H -0.30 0.49 0.42 -0.55 8.42 8.47 3hrqB1 LYS 1430 HA -0.16 0.23 1.20 -0.75 4.32 4.84 3hrqB1 LYS 1430 HB2 -0.10 -0.04 0.15 -0.04 1.87 1.83 3hrqB1 LYS 1430 HB3 -0.07 0.03 0.11 -0.04 1.79 1.82 3hrqB1 LYS 1430 HG2 -0.07 0.10 -0.09 -0.04 1.46 1.36 3hrqB1 LYS 1430 HG3 -0.08 -0.01 -0.16 -0.04 1.46 1.17 3hrqB1 LYS 1430 HD2 -0.04 0.03 0.00 -0.04 1.69 1.63 3hrqB1 LYS 1430 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 3hrqB1 LYS 1430 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 3hrqB1 LYS 1430 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3hrqB1 PHE 1431 H 0.06 0.79 0.42 -0.55 8.34 9.05 3hrqB1 PHE 1431 HA 0.02 0.33 1.15 -0.75 4.62 5.36 3hrqB1 PHE 1431 HB2 -0.44 -0.13 0.19 -0.04 3.15 2.72 3hrqB1 PHE 1431 HB3 -0.10 0.01 0.02 -0.04 3.06 2.95 3hrqB1 PHE 1431 HD2 -0.03 0.07 -0.30 -0.04 7.28 6.97 3hrqB1 PHE 1431 HE2 0.05 0.01 -0.21 -0.04 7.38 7.18 3hrqB1 PHE 1431 HZ 0.10 -0.00 -0.21 -0.04 7.32 7.16 3hrqB1 ALA 1432 H 0.18 0.69 0.42 -0.55 8.40 9.15 3hrqB1 ALA 1432 HA 0.10 0.05 1.03 -0.75 4.34 4.77 3hrqB1 ALA 1432 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 3hrqB1 THR 1433 H -0.02 0.53 0.43 -0.55 8.28 8.68 3hrqB1 THR 1433 HA 0.09 0.26 1.16 -0.75 4.39 5.15 3hrqB1 THR 1433 HB -0.08 0.05 0.01 -0.04 4.32 4.25 3hrqB1 THR 1433 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.10 3hrqB1 TYR 1434 H 0.11 0.71 0.43 -0.55 8.29 8.99 3hrqB1 TYR 1434 HA -0.12 0.08 0.90 -0.75 4.56 4.66 3hrqB1 TYR 1434 HB2 0.00 -0.06 0.06 -0.04 3.06 3.03 3hrqB1 TYR 1434 HB3 0.04 0.11 0.07 -0.04 2.98 3.16 3hrqB1 TYR 1434 HD2 0.03 0.08 -0.07 -0.04 7.15 7.16 3hrqB1 TYR 1434 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 3hrqB1 PHE 1435 H 0.29 0.22 0.08 -0.55 8.34 8.37 3hrqB1 PHE 1435 HA 0.09 0.11 0.58 -0.75 4.62 4.64 3hrqB1 PHE 1435 HB2 0.06 0.02 -0.10 -0.04 3.15 3.09 3hrqB1 PHE 1435 HB3 0.05 -0.01 0.08 -0.04 3.06 3.13 3hrqB1 PHE 1435 HD2 0.04 0.02 -0.07 -0.04 7.28 7.23 3hrqB1 PHE 1435 HE2 -0.00 0.21 0.03 -0.04 7.38 7.58 3hrqB1 PHE 1435 HZ -0.01 0.05 0.04 -0.04 7.32 7.36 3hrqB1 ALA 1436 H 0.23 0.19 0.12 -0.55 8.40 8.38 3hrqB1 ALA 1436 HA 0.11 0.05 0.53 -0.75 4.34 4.27 3hrqB1 ALA 1436 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 3hrqB1 ASP 1437 H 0.09 0.20 0.09 -0.55 8.40 8.23 3hrqB1 ASP 1437 HA 0.05 0.04 0.18 -0.75 4.63 4.15 3hrqB1 ASP 1437 HB2 0.05 0.20 -0.27 -0.04 2.71 2.64 3hrqB1 ASP 1437 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 3hrqB1 LEU 1440 HA -0.82 -0.06 0.27 -0.75 4.35 3.00 3hrqB1 LEU 1440 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 3hrqB1 LEU 1440 HB3 -0.01 0.01 0.01 -0.04 1.64 1.60 3hrqB1 LEU 1440 HG -0.22 0.02 -0.40 -0.04 1.64 0.99 3hrqB1 LEU 1440 HD13 -0.58 -0.00 -0.11 -0.04 0.93 0.20 3hrqB1 LEU 1440 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 3hrqB1 ASP 1441 H -0.51 0.70 0.39 -0.55 8.40 8.43 3hrqB1 ASP 1441 HA 0.01 0.15 0.83 -0.75 4.63 4.86 3hrqB1 ASP 1441 HB2 -1.03 -0.14 -0.22 -0.04 2.71 1.28 3hrqB1 ASP 1441 HB3 -0.36 -0.04 0.04 -0.04 2.70 2.30 3hrqB1 THR 1442 H -0.32 0.28 0.31 -0.55 8.28 8.01 3hrqB1 THR 1442 HA -0.22 0.12 0.54 -0.75 4.39 4.07 3hrqB1 THR 1442 HB -0.44 -0.10 -0.05 -0.04 4.32 3.69 3hrqB1 THR 1442 HG23 -0.36 0.03 -0.13 -0.04 1.22 0.72 3hrqB1 GLU 1443 H -0.25 0.24 0.15 -0.55 8.60 8.20 3hrqB1 GLU 1443 HA -0.18 0.06 0.95 -0.75 4.29 4.37 3hrqB1 GLU 1443 HB2 -0.13 0.02 0.19 -0.04 2.09 2.12 3hrqB1 GLU 1443 HB3 -0.10 0.04 0.06 -0.04 1.99 1.95 3hrqB1 GLU 1443 HG2 -0.11 0.01 -0.04 -0.04 2.34 2.16 3hrqB1 GLU 1443 HG3 -0.14 -0.03 -0.03 -0.04 2.34 2.09 3hrqB1 HIS 1444 H -0.05 0.47 0.48 -0.55 8.41 8.76 3hrqB1 HIS 1444 HA -0.08 0.15 1.01 -0.75 4.63 4.95 3hrqB1 HIS 1444 HB2 -0.17 -0.06 0.09 -0.04 3.26 3.07 3hrqB1 HIS 1444 HB3 -0.07 0.06 0.03 -0.04 3.20 3.18 3hrqB1 HIS 1444 HD2 -0.02 -0.09 -0.01 -0.04 6.97 6.80 3hrqB1 HIS 1444 HE1 -0.05 0.05 -0.01 -0.04 7.75 7.70 3hrqB1 ALA 1445 H -0.05 0.39 0.42 -0.55 8.40 8.61 3hrqB1 ALA 1445 HA -0.12 0.18 0.88 -0.75 4.34 4.53 3hrqB1 ALA 1445 HB3 -0.51 -0.00 0.03 -0.04 1.41 0.89 3hrqB1 SER 1446 H -0.07 0.61 0.48 -0.55 8.46 8.95 3hrqB1 SER 1446 HA 0.11 0.14 0.85 -0.75 4.49 4.85 3hrqB1 SER 1446 HB2 -0.03 0.08 0.26 -0.04 3.95 4.22 3hrqB1 SER 1446 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.84 3hrqB1 CYS 1447 H 0.04 0.66 0.47 -0.55 8.50 9.12 3hrqB1 CYS 1447 HA -0.02 0.43 0.51 -0.75 4.58 4.75 3hrqB1 CYS 1447 HB2 0.06 0.19 -0.07 -0.04 2.97 3.11 3hrqB1 CYS 1447 HB3 0.03 -0.04 -0.21 -0.04 2.97 2.71 3hrqB1 THR 1448 H 0.03 0.79 0.19 -0.55 8.28 8.75 3hrqB1 THR 1448 HA -0.00 0.25 1.16 -0.75 4.39 5.05 3hrqB1 THR 1448 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 3hrqB1 THR 1448 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.01 3hrqB1 VAL 1449 H -0.01 0.45 0.27 -0.55 8.24 8.40 3hrqB1 VAL 1449 HA 0.03 0.22 0.92 -0.75 4.13 4.56 3hrqB1 VAL 1449 HB 0.07 0.00 -0.04 -0.04 2.12 2.11 3hrqB1 VAL 1449 HG13 0.12 0.02 -0.11 -0.04 0.97 0.95 3hrqB1 VAL 1449 HG23 0.00 0.02 -0.01 -0.04 0.95 0.93 3hrqB1 ARG 1450 H -0.06 0.54 0.44 -0.55 8.46 8.83 3hrqB1 ARG 1450 HA -0.45 0.29 1.12 -0.75 4.34 4.54 3hrqB1 ARG 1450 HB2 -0.03 -0.13 0.16 -0.04 1.90 1.87 3hrqB1 ARG 1450 HB3 -0.07 0.06 0.02 -0.04 1.80 1.76 3hrqB1 ARG 1450 HG2 -0.09 0.05 -0.05 -0.04 1.67 1.54 3hrqB1 ARG 1450 HG3 -0.05 0.04 -0.38 -0.04 1.67 1.24 3hrqB1 ARG 1450 HD2 0.03 -0.07 0.00 -0.04 3.22 3.14 3hrqB1 ARG 1450 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3hrqB1 PHE 1451 H -0.46 0.73 0.16 -0.55 8.34 8.22 3hrqB1 PHE 1451 HA 0.02 0.26 0.76 -0.75 4.62 4.91 3hrqB1 PHE 1451 HB2 0.01 0.01 0.28 -0.04 3.15 3.40 3hrqB1 PHE 1451 HB3 0.01 0.02 0.06 -0.04 3.06 3.10 3hrqB1 PHE 1451 HD2 0.02 0.17 -0.13 -0.04 7.28 7.29 3hrqB1 PHE 1451 HE2 0.04 -0.02 -0.28 -0.04 7.38 7.07 3hrqB1 PHE 1451 HZ 0.04 -0.03 -0.23 -0.04 7.32 7.06 3hrqB1 THR 1452 H 0.10 0.39 0.09 -0.55 8.28 8.31 3hrqB1 THR 1452 HA 0.06 0.13 0.65 -0.75 4.39 4.47 3hrqB1 THR 1452 HB 0.05 -0.01 -0.01 -0.04 4.32 4.30 3hrqB1 THR 1452 HG23 0.07 0.06 -0.15 -0.04 1.22 1.15 3hrqB1 SER 1453 H 0.05 0.04 0.17 -0.55 8.46 8.17 3hrqB1 SER 1453 HA 0.04 0.25 0.67 -0.75 4.49 4.70 3hrqB1 SER 1453 HB2 0.03 -0.07 0.18 -0.04 3.95 4.05 3hrqB1 SER 1453 HB3 0.03 0.15 0.12 -0.04 3.93 4.20 3hrqB1 ASP 1454 H 0.02 0.23 0.14 -0.55 8.40 8.24 3hrqB1 ASP 1454 HA 0.04 0.20 0.78 -0.75 4.63 4.89 3hrqB1 ASP 1454 HB2 -0.02 -0.03 0.17 -0.04 2.71 2.78 3hrqB1 ASP 1454 HB3 0.02 0.13 0.05 -0.04 2.70 2.86 3hrqB1 ALA 1455 H 0.02 0.11 -0.31 -0.55 8.40 7.67 3hrqB1 ALA 1455 HA -0.01 0.11 0.38 -0.75 4.34 4.07 3hrqB1 ALA 1455 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3hrqB1 GLN 1456 H 0.02 0.16 -0.19 -0.55 8.47 7.92 3hrqB1 GLN 1456 HA -0.03 0.10 0.38 -0.75 4.36 4.05 3hrqB1 GLN 1456 HB2 0.05 0.04 0.02 -0.04 2.15 2.21 3hrqB1 GLN 1456 HB3 0.07 0.03 0.00 -0.04 2.02 2.08 3hrqB1 GLN 1456 HG2 -0.04 0.01 -0.36 -0.04 2.40 1.96 3hrqB1 GLN 1456 HG3 -0.11 -0.01 -0.05 -0.04 2.39 2.18 3hrqB1 GLN 1456 HE21 0.36 0.02 -0.15 -0.04 6.97 7.15 3hrqB1 GLN 1456 HE22 0.32 0.00 -0.16 -0.04 7.69 7.81 3hrqB1 LEU 1457 H -0.07 0.09 -0.32 -0.55 8.37 7.53 3hrqB1 LEU 1457 HA -0.49 0.03 0.32 -0.75 4.35 3.46 3hrqB1 LEU 1457 HB2 -0.51 0.01 0.04 -0.04 1.64 1.13 3hrqB1 LEU 1457 HB3 -0.17 0.09 0.13 -0.04 1.64 1.64 3hrqB1 LEU 1457 HG -0.23 0.01 -0.23 -0.04 1.64 1.15 3hrqB1 LEU 1457 HD13 -0.84 -0.01 -0.02 -0.04 0.93 0.02 3hrqB1 LEU 1457 HD23 -0.14 0.02 -0.01 -0.04 0.89 0.71 3hrqB1 LYS 1458 H -0.09 0.62 -0.11 -0.55 8.42 8.28 3hrqB1 LYS 1458 HA -0.08 0.02 0.41 -0.75 4.32 3.91 3hrqB1 LYS 1458 HB2 -0.04 0.09 0.14 -0.04 1.87 2.02 3hrqB1 LYS 1458 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 3hrqB1 LYS 1458 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 3hrqB1 LYS 1458 HG3 -0.05 0.11 0.07 -0.04 1.46 1.55 3hrqB1 LYS 1458 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 3hrqB1 LYS 1458 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 3hrqB1 LYS 1458 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hrqB1 LYS 1458 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3hrqB1 SER 1459 H -0.07 0.45 -0.25 -0.55 8.46 8.05 3hrqB1 SER 1459 HA -0.04 0.02 0.43 -0.75 4.49 4.15 3hrqB1 SER 1459 HB2 -0.03 0.02 0.10 -0.04 3.95 3.99 3hrqB1 SER 1459 HB3 -0.07 0.09 0.18 -0.04 3.93 4.10 3hrqB1 LEU 1460 H -0.13 0.70 -0.05 -0.55 8.37 8.35 3hrqB1 LEU 1460 HA -0.01 -0.01 0.37 -0.75 4.35 3.95 3hrqB1 LEU 1460 HB2 -0.21 0.13 0.13 -0.04 1.64 1.66 3hrqB1 LEU 1460 HB3 -0.08 -0.06 -0.03 -0.04 1.64 1.43 3hrqB1 LEU 1460 HG -0.30 0.14 -0.01 -0.04 1.64 1.42 3hrqB1 LEU 1460 HD13 -0.31 -0.03 -0.16 -0.04 0.93 0.40 3hrqB1 LEU 1460 HD23 -0.61 -0.02 -0.05 -0.04 0.89 0.18 3hrqB1 ARG 1461 H -0.09 0.58 -0.20 -0.55 8.46 8.19 3hrqB1 ARG 1461 HA -0.02 -0.00 0.48 -0.75 4.34 4.05 3hrqB1 ARG 1461 HB2 -0.06 0.15 0.18 -0.04 1.90 2.13 3hrqB1 ARG 1461 HB3 -0.04 -0.04 0.06 -0.04 1.80 1.74 3hrqB1 ARG 1461 HG2 -0.05 -0.07 0.10 -0.04 1.67 1.60 3hrqB1 ARG 1461 HG3 -0.13 0.09 0.06 -0.04 1.67 1.65 3hrqB1 ARG 1461 HD2 -0.09 -0.02 -0.08 -0.04 3.22 2.98 3hrqB1 ARG 1461 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 3hrqB1 ARG 1462 H -0.04 0.44 -0.26 -0.55 8.46 8.05 3hrqB1 ARG 1462 HA -0.02 0.04 0.51 -0.75 4.34 4.11 3hrqB1 ARG 1462 HB2 -0.03 0.17 0.16 -0.04 1.90 2.16 3hrqB1 ARG 1462 HB3 -0.03 -0.07 0.11 -0.04 1.80 1.77 3hrqB1 ARG 1462 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.60 3hrqB1 ARG 1462 HG3 -0.03 0.23 0.10 -0.04 1.67 1.92 3hrqB1 ARG 1462 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 3hrqB1 ARG 1462 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 3hrqB1 SER 1463 H -0.02 0.38 -0.45 -0.55 8.46 7.83 3hrqB1 SER 1463 HA -0.10 0.13 0.83 -0.75 4.49 4.59 3hrqB1 SER 1463 HB2 -0.07 0.10 0.08 -0.04 3.95 4.03 3hrqB1 SER 1463 HB3 -0.43 -0.12 0.14 -0.04 3.93 3.48 3hrqB1 VAL 1464 H 0.02 0.44 -0.28 -0.55 8.24 7.87 3hrqB1 VAL 1464 HA 0.23 0.03 0.38 -0.75 4.13 4.01 3hrqB1 VAL 1464 HB 0.03 0.02 0.17 -0.04 2.12 2.30 3hrqB1 VAL 1464 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 3hrqB1 VAL 1464 HG23 0.06 0.05 0.14 -0.04 0.95 1.15 3hrqB1 SER 1465 H -0.01 0.24 -0.12 -0.55 8.46 8.03 3hrqB1 SER 1465 HA -0.00 0.05 0.37 -0.75 4.49 4.15 3hrqB1 SER 1465 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 3hrqB1 SER 1465 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 3hrqB1 GLU 1466 H -0.10 0.19 -0.48 -0.55 8.60 7.67 3hrqB1 GLU 1466 HA -0.16 0.05 0.45 -0.75 4.29 3.87 3hrqB1 GLU 1466 HB2 -0.15 -0.01 0.09 -0.04 2.09 1.98 3hrqB1 GLU 1466 HB3 -0.31 0.21 0.15 -0.04 1.99 1.99 3hrqB1 GLU 1466 HG2 -0.14 -0.02 -0.16 -0.04 2.34 1.98 3hrqB1 GLU 1466 HG3 -0.19 -0.03 0.04 -0.04 2.34 2.12 3hrqB1 TYR 1467 H -0.08 0.55 -0.01 -0.55 8.29 8.20 3hrqB1 TYR 1467 HA -0.03 0.02 0.47 -0.75 4.56 4.26 3hrqB1 TYR 1467 HB2 0.03 0.15 0.15 -0.04 3.06 3.34 3hrqB1 TYR 1467 HB3 0.01 -0.05 -0.02 -0.04 2.98 2.88 3hrqB1 TYR 1467 HD2 0.07 -0.00 -0.08 -0.04 7.15 7.09 3hrqB1 TYR 1467 HE2 0.15 -0.00 -0.04 -0.04 6.85 6.91 3hrqB1 LYS 1468 H 0.07 0.65 -0.11 -0.55 8.42 8.48 3hrqB1 LYS 1468 HA 0.05 -0.00 0.36 -0.75 4.32 3.97 3hrqB1 LYS 1468 HB2 0.01 0.13 0.12 -0.04 1.87 2.09 3hrqB1 LYS 1468 HB3 0.02 -0.05 0.00 -0.04 1.79 1.72 3hrqB1 LYS 1468 HG2 0.07 0.36 0.00 -0.04 1.46 1.85 3hrqB1 LYS 1468 HG3 0.03 -0.06 -0.08 -0.04 1.46 1.31 3hrqB1 LYS 1468 HD2 0.07 -0.08 -0.04 -0.04 1.69 1.60 3hrqB1 LYS 1468 HD3 0.06 0.15 -0.01 -0.04 1.68 1.84 3hrqB1 LYS 1468 HE2 0.04 -0.05 0.00 -0.04 2.99 2.94 3hrqB1 LYS 1468 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 3hrqB1 THR 1469 H -0.07 0.47 -0.30 -0.55 8.28 7.83 3hrqB1 THR 1469 HA -0.04 0.00 0.45 -0.75 4.39 4.05 3hrqB1 THR 1469 HB -0.23 0.14 0.16 -0.04 4.32 4.35 3hrqB1 THR 1469 HG23 -0.12 -0.02 -0.09 -0.04 1.22 0.95 3hrqB1 HIS 1470 H -0.18 0.49 -0.15 -0.55 8.41 8.03 3hrqB1 HIS 1470 HA -0.05 0.01 0.39 -0.75 4.63 4.23 3hrqB1 HIS 1470 HB2 -0.59 0.14 0.19 -0.04 3.26 2.96 3hrqB1 HIS 1470 HB3 -0.52 -0.04 -0.03 -0.04 3.20 2.56 3hrqB1 HIS 1470 HD2 -0.14 -0.03 -0.12 -0.04 6.97 6.63 3hrqB1 HIS 1470 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 3hrqB1 ILE 1471 H -0.05 0.58 -0.19 -0.55 8.25 8.04 3hrqB1 ILE 1471 HA 0.10 0.00 0.39 -0.75 4.18 3.92 3hrqB1 ILE 1471 HB 0.08 0.14 0.15 -0.04 1.89 2.22 3hrqB1 ILE 1471 HG12 0.15 -0.05 0.00 -0.04 1.49 1.55 3hrqB1 ILE 1471 HG13 -0.10 0.17 0.04 -0.04 1.21 1.28 3hrqB1 ILE 1471 HG23 0.26 -0.03 -0.13 -0.04 0.93 0.99 3hrqB1 ILE 1471 HD13 0.11 -0.03 -0.14 -0.04 0.88 0.78 3hrqB1 ARG 1472 H 0.07 0.69 -0.07 -0.55 8.46 8.60 3hrqB1 ARG 1472 HA 0.17 -0.02 0.40 -0.75 4.34 4.14 3hrqB1 ARG 1472 HB2 0.05 0.07 0.13 -0.04 1.90 2.10 3hrqB1 ARG 1472 HB3 0.04 0.09 0.15 -0.04 1.80 2.04 3hrqB1 ARG 1472 HG2 0.06 -0.04 -0.14 -0.04 1.67 1.51 3hrqB1 ARG 1472 HG3 0.05 -0.03 0.03 -0.04 1.67 1.67 3hrqB1 ARG 1472 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 3hrqB1 ARG 1472 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.15 3hrqB1 GLN 1473 H 0.07 0.68 -0.22 -0.55 8.47 8.46 3hrqB1 GLN 1473 HA 0.11 -0.00 0.43 -0.75 4.36 4.14 3hrqB1 GLN 1473 HB2 0.11 0.13 0.12 -0.04 2.15 2.47 3hrqB1 GLN 1473 HB3 0.13 -0.07 0.03 -0.04 2.02 2.08 3hrqB1 GLN 1473 HG2 0.04 -0.08 0.01 -0.04 2.40 2.33 3hrqB1 GLN 1473 HG3 0.02 0.44 0.12 -0.04 2.39 2.92 3hrqB1 GLN 1473 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 3hrqB1 GLN 1473 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 3hrqB1 LEU 1474 H 0.12 0.47 -0.27 -0.55 8.37 8.14 3hrqB1 LEU 1474 HA 0.20 0.01 0.44 -0.75 4.35 4.25 3hrqB1 LEU 1474 HB2 -0.00 0.18 0.19 -0.04 1.64 1.96 3hrqB1 LEU 1474 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.44 3hrqB1 LEU 1474 HG 0.07 0.14 -0.01 -0.04 1.64 1.80 3hrqB1 LEU 1474 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.82 3hrqB1 LEU 1474 HD23 -0.36 -0.02 -0.09 -0.04 0.89 0.38 3hrqB1 HIS 1475 H 0.15 0.50 -0.11 -0.55 8.41 8.40 3hrqB1 HIS 1475 HA 0.17 0.01 0.44 -0.75 4.63 4.50 3hrqB1 HIS 1475 HB2 0.08 0.14 0.16 -0.04 3.26 3.60 3hrqB1 HIS 1475 HB3 0.07 -0.03 0.00 -0.04 3.20 3.20 3hrqB1 HIS 1475 HD2 0.09 0.10 -0.14 -0.04 6.97 6.98 3hrqB1 HIS 1475 HE1 -0.03 -0.03 -0.08 -0.04 7.75 7.56 3hrqB1 ASP 1476 H 0.18 0.50 -0.20 -0.55 8.40 8.34 3hrqB1 ASP 1476 HA 0.08 0.03 0.44 -0.75 4.63 4.43 3hrqB1 ASP 1476 HB2 0.10 0.09 0.10 -0.04 2.71 2.96 3hrqB1 ASP 1476 HB3 0.05 -0.03 0.01 -0.04 2.70 2.68 3hrqB1 GLY 1477 H 0.22 0.46 -0.31 -0.55 8.43 8.25 3hrqB1 GLY 1477 HA2 -0.14 0.05 0.42 -0.51 4.01 3.82 3hrqB1 GLY 1477 HA3 -0.11 0.07 0.29 -0.51 4.01 3.76 3hrqB1 HIS 1478 H 0.29 0.53 -0.14 -0.55 8.41 8.54 3hrqB1 HIS 1478 HA 0.02 -0.00 0.50 -0.75 4.63 4.39 3hrqB1 HIS 1478 HB2 0.12 -0.00 0.01 -0.04 3.26 3.34 3hrqB1 HIS 1478 HB3 0.10 0.11 0.15 -0.04 3.20 3.52 3hrqB1 HIS 1478 HD2 0.06 0.01 -0.08 -0.04 6.97 6.91 3hrqB1 HIS 1478 HE1 -0.02 -0.01 0.06 -0.04 7.75 7.73 3hrqB1 ALA 1479 H 0.05 0.49 -0.24 -0.55 8.40 8.16 3hrqB1 ALA 1479 HA -0.22 0.01 0.40 -0.75 4.34 3.78 3hrqB1 ALA 1479 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 3hrqB1 LYS 1480 H -0.11 0.27 -0.79 -0.55 8.42 7.24 3hrqB1 LYS 1480 HA -0.09 0.15 0.88 -0.75 4.32 4.51 3hrqB1 LYS 1480 HB2 -0.12 0.04 0.12 -0.04 1.87 1.86 3hrqB1 LYS 1480 HB3 -0.08 -0.06 0.17 -0.04 1.79 1.77 3hrqB1 LYS 1480 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.30 3hrqB1 LYS 1480 HG3 -0.05 0.22 -0.08 -0.04 1.46 1.52 3hrqB1 LYS 1480 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.54 3hrqB1 LYS 1480 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 3hrqB1 LYS 1480 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 3hrqB1 LYS 1480 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 3hrqB1 GLY 1481 H -0.19 0.57 -0.09 -0.55 8.43 8.18 3hrqB1 GLY 1481 HA2 -0.12 0.04 0.36 -0.51 4.01 3.78 3hrqB1 GLY 1481 HA3 -0.09 0.05 0.50 -0.51 4.01 3.96 3hrqB1 GLN 1482 H -0.22 0.51 -0.03 -0.55 8.47 8.18 3hrqB1 GLN 1482 HA -0.19 0.15 0.67 -0.75 4.36 4.24 3hrqB1 GLN 1482 HB2 -0.84 -0.04 0.04 -0.04 2.15 1.26 3hrqB1 GLN 1482 HB3 -0.68 -0.08 0.02 -0.04 2.02 1.25 3hrqB1 GLN 1482 HG2 -0.19 -0.01 -0.05 -0.04 2.40 2.11 3hrqB1 GLN 1482 HG3 -0.21 0.09 -0.17 -0.04 2.39 2.06 3hrqB1 GLN 1482 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.79 3hrqB1 GLN 1482 HE22 -0.10 0.04 -0.00 -0.04 7.69 7.59 3hrqB1 PHE 1483 H -0.08 0.13 -0.17 -0.55 8.34 7.67 3hrqB1 PHE 1483 HA 0.04 0.19 1.04 -0.75 4.62 5.14 3hrqB1 PHE 1483 HB2 0.08 -0.04 -0.10 -0.04 3.15 3.04 3hrqB1 PHE 1483 HB3 0.05 0.23 -0.06 -0.04 3.06 3.24 3hrqB1 PHE 1483 HD2 0.05 0.14 0.05 -0.04 7.28 7.47 3hrqB1 PHE 1483 HE2 0.04 0.03 -0.01 -0.04 7.38 7.41 3hrqB1 PHE 1483 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 3hrqB1 MET 1484 H 0.19 0.27 0.28 -0.55 8.47 8.67 3hrqB1 MET 1484 HA 0.02 0.12 0.58 -0.75 4.52 4.49 3hrqB1 MET 1484 HB2 0.11 -0.04 0.16 -0.04 2.15 2.34 3hrqB1 MET 1484 HB3 -0.40 0.03 0.00 -0.04 2.03 1.62 3hrqB1 MET 1484 HG2 0.09 -0.03 0.09 -0.04 2.63 2.74 3hrqB1 MET 1484 HG3 0.11 0.04 0.05 -0.04 2.56 2.72 3hrqB1 MET 1484 HE3 -0.16 0.01 0.01 -0.04 2.10 1.91 3hrqB1 ARG 1485 H -0.19 0.26 0.21 -0.55 8.46 8.19 3hrqB1 ARG 1485 HA -0.13 0.25 1.02 -0.75 4.34 4.72 3hrqB1 ARG 1485 HB2 -1.07 0.02 -0.01 -0.04 1.90 0.79 3hrqB1 ARG 1485 HB3 -0.60 -0.00 0.14 -0.04 1.80 1.30 3hrqB1 ARG 1485 HG2 -0.13 -0.02 -0.36 -0.04 1.67 1.12 3hrqB1 ARG 1485 HG3 -0.12 -0.03 -0.12 -0.04 1.67 1.36 3hrqB1 ARG 1485 HD2 -0.38 0.01 -0.06 -0.04 3.22 2.76 3hrqB1 ARG 1485 HD3 -0.20 0.01 -0.06 -0.04 3.22 2.92 3hrqB1 TYR 1486 H 0.09 0.70 0.28 -0.55 8.29 8.81 3hrqB1 TYR 1486 HA 0.00 0.14 0.97 -0.75 4.56 4.92 3hrqB1 TYR 1486 HB2 -0.17 0.01 0.11 -0.04 3.06 2.97 3hrqB1 TYR 1486 HB3 -0.12 0.03 -0.07 -0.04 2.98 2.79 3hrqB1 TYR 1486 HD2 0.14 0.01 -0.12 -0.04 7.15 7.13 3hrqB1 TYR 1486 HE2 0.13 0.01 -0.06 -0.04 6.85 6.89 3hrqB1 ASN 1487 H 0.08 0.13 0.19 -0.55 8.53 8.39 3hrqB1 ASN 1487 HA 0.07 0.20 0.71 -0.75 4.76 4.99 3hrqB1 ASN 1487 HB2 0.06 -0.07 0.15 -0.04 2.88 2.97 3hrqB1 ASN 1487 HB3 0.05 -0.01 0.12 -0.04 2.79 2.91 3hrqB1 ASN 1487 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 3hrqB1 ASN 1487 HD22 0.03 -0.03 0.07 -0.04 7.74 7.78 3hrqB1 ARG 1488 H 0.05 0.44 0.25 -0.55 8.46 8.65 3hrqB1 ARG 1488 HA -0.04 0.12 0.26 -0.75 4.34 3.92 3hrqB1 ARG 1488 HB2 0.06 0.14 0.31 -0.04 1.90 2.37 3hrqB1 ARG 1488 HB3 0.07 -0.17 0.22 -0.04 1.80 1.88 3hrqB1 ARG 1488 HG2 0.15 -0.09 -0.20 -0.04 1.67 1.49 3hrqB1 ARG 1488 HG3 0.26 0.05 -0.09 -0.04 1.67 1.85 3hrqB1 ARG 1488 HD2 0.07 -0.02 -0.22 -0.04 3.22 3.00 3hrqB1 ARG 1488 HD3 0.06 -0.09 0.01 -0.04 3.22 3.15 3hrqB1 LYS 1489 H 0.08 0.12 -0.03 -0.55 8.42 8.04 3hrqB1 LYS 1489 HA 0.17 0.11 0.43 -0.75 4.32 4.28 3hrqB1 LYS 1489 HB2 0.07 -0.03 0.07 -0.04 1.87 1.94 3hrqB1 LYS 1489 HB3 0.07 0.05 0.04 -0.04 1.79 1.91 3hrqB1 LYS 1489 HG2 0.06 0.06 0.03 -0.04 1.46 1.57 3hrqB1 LYS 1489 HG3 0.06 -0.03 0.07 -0.04 1.46 1.52 3hrqB1 LYS 1489 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 3hrqB1 LYS 1489 HD3 0.03 0.04 0.02 -0.04 1.68 1.74 3hrqB1 LYS 1489 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 3hrqB1 LYS 1489 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 3hrqB1 THR 1490 H 0.08 0.11 -0.28 -0.55 8.28 7.64 3hrqB1 THR 1490 HA 0.10 0.09 0.49 -0.75 4.39 4.31 3hrqB1 THR 1490 HB 0.15 0.01 0.14 -0.04 4.32 4.58 3hrqB1 THR 1490 HG23 0.22 0.02 -0.02 -0.04 1.22 1.40 3hrqB1 GLY 1491 H -0.01 0.57 -0.16 -0.55 8.43 8.28 3hrqB1 GLY 1491 HA2 -0.19 0.04 0.39 -0.51 4.01 3.74 3hrqB1 GLY 1491 HA3 -0.46 0.07 0.20 -0.51 4.01 3.31 3hrqB1 TYR 1492 H -0.05 0.49 -0.10 -0.55 8.29 8.07 3hrqB1 TYR 1492 HA -0.02 0.06 0.42 -0.75 4.56 4.26 3hrqB1 TYR 1492 HB2 -0.02 0.05 0.11 -0.04 3.06 3.16 3hrqB1 TYR 1492 HB3 0.03 -0.01 0.01 -0.04 2.98 2.96 3hrqB1 TYR 1492 HD2 -0.22 0.07 -0.08 -0.04 7.15 6.87 3hrqB1 TYR 1492 HE2 -0.82 0.04 -0.11 -0.04 6.85 5.91 3hrqB1 LYS 1493 H 0.11 0.37 -0.34 -0.55 8.42 8.01 3hrqB1 LYS 1493 HA 0.10 0.01 0.44 -0.75 4.32 4.12 3hrqB1 LYS 1493 HB2 0.09 0.06 0.16 -0.04 1.87 2.14 3hrqB1 LYS 1493 HB3 0.09 0.11 0.21 -0.04 1.79 2.16 3hrqB1 LYS 1493 HG2 0.07 0.01 -0.15 -0.04 1.46 1.35 3hrqB1 LYS 1493 HG3 0.06 -0.03 0.04 -0.04 1.46 1.50 3hrqB1 LYS 1493 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 3hrqB1 LYS 1493 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 3hrqB1 LYS 1493 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 3hrqB1 LYS 1493 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 3hrqB1 LEU 1494 H 0.06 0.49 -0.18 -0.55 8.37 8.20 3hrqB1 LEU 1494 HA 0.04 -0.01 0.36 -0.75 4.35 3.98 3hrqB1 LEU 1494 HB2 0.03 -0.00 0.15 -0.04 1.64 1.78 3hrqB1 LEU 1494 HB3 0.02 0.15 0.12 -0.04 1.64 1.89 3hrqB1 LEU 1494 HG -0.10 0.03 -0.06 -0.04 1.64 1.47 3hrqB1 LEU 1494 HD13 0.04 -0.02 0.06 -0.04 0.93 0.98 3hrqB1 LEU 1494 HD23 -0.33 -0.00 0.00 -0.04 0.89 0.51 3hrqB1 MET 1495 H 0.09 0.30 -0.45 -0.55 8.47 7.86 3hrqB1 MET 1495 HA 0.03 0.12 0.74 -0.75 4.52 4.66 3hrqB1 MET 1495 HB2 0.20 0.10 0.06 -0.04 2.15 2.48 3hrqB1 MET 1495 HB3 0.17 -0.08 0.10 -0.04 2.03 2.18 3hrqB1 MET 1495 HG2 0.15 0.08 -0.07 -0.04 2.63 2.75 3hrqB1 MET 1495 HG3 0.20 -0.07 -0.07 -0.04 2.56 2.57 3hrqB1 MET 1495 HE3 -0.24 0.07 -0.35 -0.04 2.10 1.53 3hrqB1 SER 1496 H 0.10 0.40 -0.23 -0.55 8.46 8.18 3hrqB1 SER 1496 HA 0.10 0.24 0.26 -0.75 4.49 4.34 3hrqB1 SER 1496 HB2 0.06 -0.10 0.05 -0.04 3.95 3.92 3hrqB1 SER 1496 HB3 0.11 0.04 0.16 -0.04 3.93 4.20 3hrqB1 SER 1497 H 0.03 0.17 -0.35 -0.55 8.46 7.77 3hrqB1 SER 1497 HA 0.01 0.07 0.51 -0.75 4.49 4.33 3hrqB1 SER 1497 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 3hrqB1 SER 1497 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 3hrqB1 MET 1498 H 0.02 0.36 -0.12 -0.55 8.47 8.18 3hrqB1 MET 1498 HA -0.02 0.10 0.70 -0.75 4.52 4.55 3hrqB1 MET 1498 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 3hrqB1 MET 1498 HB3 0.01 0.13 0.22 -0.04 2.03 2.35 3hrqB1 MET 1498 HG2 -0.04 -0.00 -0.33 -0.04 2.63 2.22 3hrqB1 MET 1498 HG3 -0.03 -0.03 -0.01 -0.04 2.56 2.45 3hrqB1 MET 1498 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 3hrqB1 ALA 1499 H 0.01 0.63 0.16 -0.55 8.40 8.66 3hrqB1 ALA 1499 HA -0.11 0.20 0.75 -0.75 4.34 4.43 3hrqB1 ALA 1499 HB3 -0.29 -0.02 -0.12 -0.04 1.41 0.94 3hrqB1 ARG 1500 H -0.16 0.59 0.34 -0.55 8.46 8.68 3hrqB1 ARG 1500 HA 0.13 0.15 0.81 -0.75 4.34 4.68 3hrqB1 ARG 1500 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.86 3hrqB1 ARG 1500 HB3 0.01 0.00 0.01 -0.04 1.80 1.79 3hrqB1 ARG 1500 HG2 0.06 -0.03 0.02 -0.04 1.67 1.68 3hrqB1 ARG 1500 HG3 0.03 0.14 -0.19 -0.04 1.67 1.62 3hrqB1 ARG 1500 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 3hrqB1 ARG 1500 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.08 3hrqB1 PHE 1501 H 0.23 0.17 0.10 -0.55 8.34 8.28 3hrqB1 PHE 1501 HA -0.01 0.27 1.15 -0.75 4.62 5.28 3hrqB1 PHE 1501 HB2 -0.18 -0.06 -0.07 -0.04 3.15 2.79 3hrqB1 PHE 1501 HB3 0.02 0.07 -0.09 -0.04 3.06 3.02 3hrqB1 PHE 1501 HD2 0.18 -0.01 -0.17 -0.04 7.28 7.24 3hrqB1 PHE 1501 HE2 -0.01 0.02 -0.16 -0.04 7.38 7.19 3hrqB1 PHE 1501 HZ -0.12 -0.01 -0.14 -0.04 7.32 7.01 3hrqB1 ASN 1502 H 0.00 0.65 0.24 -0.55 8.53 8.87 3hrqB1 ASN 1502 HA 0.02 0.10 0.46 -0.75 4.76 4.59 3hrqB1 ASN 1502 HB2 -0.13 0.50 0.29 -0.04 2.88 3.50 3hrqB1 ASN 1502 HB3 0.03 -0.15 0.21 -0.04 2.79 2.83 3hrqB1 ASN 1502 HD21 0.11 -0.21 -0.17 -0.04 7.03 6.72 3hrqB1 ASN 1502 HD22 0.00 0.42 0.03 -0.04 7.74 8.15 3hrqB1 PRO 1503 HA -0.01 0.10 0.42 -0.51 4.44 4.44 3hrqB1 PRO 1503 HB2 0.03 -0.03 0.07 -0.04 2.28 2.32 3hrqB1 PRO 1503 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 3hrqB1 PRO 1503 HG2 0.02 0.02 0.10 -0.04 2.03 2.14 3hrqB1 PRO 1503 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 3hrqB1 PRO 1503 HD2 0.05 0.06 0.22 -0.04 3.68 3.97 3hrqB1 PRO 1503 HD3 0.03 0.21 0.28 -0.04 3.65 4.13 3hrqB1 ASP 1504 H 0.13 0.14 -0.30 -0.55 8.40 7.83 3hrqB1 ASP 1504 HA 0.03 0.01 0.45 -0.75 4.63 4.37 3hrqB1 ASP 1504 HB2 0.20 0.01 -0.03 -0.04 2.71 2.86 3hrqB1 ASP 1504 HB3 0.01 0.11 0.10 -0.04 2.70 2.88 3hrqB1 TYR 1505 H 0.30 0.60 -0.55 -0.55 8.29 8.10 3hrqB1 TYR 1505 HA 0.06 0.09 0.73 -0.75 4.56 4.69 3hrqB1 TYR 1505 HB2 0.20 0.23 0.09 -0.04 3.06 3.54 3hrqB1 TYR 1505 HB3 0.28 -0.07 0.05 -0.04 2.98 3.19 3hrqB1 TYR 1505 HD2 0.13 -0.07 -0.10 -0.04 7.15 7.07 3hrqB1 TYR 1505 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 3hrqB1 MET 1506 H 0.01 0.42 -0.33 -0.55 8.47 8.02 3hrqB1 MET 1506 HA -0.35 0.03 0.56 -0.75 4.52 4.00 3hrqB1 MET 1506 HB2 -0.20 0.17 0.19 -0.04 2.15 2.27 3hrqB1 MET 1506 HB3 -0.58 -0.06 0.08 -0.04 2.03 1.44 3hrqB1 MET 1506 HG2 -1.36 -0.04 -0.08 -0.04 2.63 1.11 3hrqB1 MET 1506 HG3 -0.23 0.09 -0.22 -0.04 2.56 2.17 3hrqB1 MET 1506 HE3 -0.32 -0.02 -0.01 -0.04 2.10 1.71 3hrqB1 LEU 1507 H 0.10 0.41 -0.19 -0.55 8.37 8.14 3hrqB1 LEU 1507 HA 0.07 0.26 0.63 -0.75 4.35 4.55 3hrqB1 LEU 1507 HB2 0.17 -0.01 -0.14 -0.04 1.64 1.61 3hrqB1 LEU 1507 HB3 0.24 -0.08 -0.18 -0.04 1.64 1.58 3hrqB1 LEU 1507 HG 0.05 -0.04 -0.58 -0.04 1.64 1.04 3hrqB1 LEU 1507 HD13 0.06 0.02 -0.22 -0.04 0.93 0.75 3hrqB1 LEU 1507 HD23 0.07 0.05 -0.36 -0.04 0.89 0.61 3hrqB1 LEU 1508 H 0.15 0.13 -0.13 -0.55 8.37 7.98 3hrqB1 LEU 1508 HA -0.09 0.07 0.74 -0.75 4.35 4.31 3hrqB1 LEU 1508 HB2 -0.22 0.00 0.05 -0.04 1.64 1.43 3hrqB1 LEU 1508 HB3 -0.27 0.02 -0.13 -0.04 1.64 1.21 3hrqB1 LEU 1508 HG -0.16 0.00 -0.11 -0.04 1.64 1.34 3hrqB1 LEU 1508 HD13 -0.01 0.06 -0.12 -0.04 0.93 0.81 3hrqB1 LEU 1508 HD23 -0.29 -0.00 -0.23 -0.04 0.89 0.33 3hrqB1 ASP 1509 H -0.12 0.49 0.47 -0.55 8.40 8.69 3hrqB1 ASP 1509 HA 0.03 0.03 0.51 -0.75 4.63 4.45 3hrqB1 ASP 1509 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.70 3hrqB1 ASP 1509 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 3hrqB1 TYR 1510 H -0.36 0.37 0.26 -0.55 8.29 8.02 3hrqB1 TYR 1510 HA -0.06 0.33 0.59 -0.75 4.56 4.67 3hrqB1 TYR 1510 HB2 -0.03 0.02 0.07 -0.04 3.06 3.09 3hrqB1 TYR 1510 HB3 -0.02 0.05 -0.06 -0.04 2.98 2.91 3hrqB1 TYR 1510 HD2 0.01 0.03 -0.22 -0.04 7.15 6.92 3hrqB1 TYR 1510 HE2 0.12 0.03 -0.10 -0.04 6.85 6.86 3hrqB1 LEU 1511 H 0.09 0.42 0.24 -0.55 8.37 8.57 3hrqB1 LEU 1511 HA -0.08 0.20 0.85 -0.75 4.35 4.57 3hrqB1 LEU 1511 HB2 -0.29 0.01 -0.27 -0.04 1.64 1.06 3hrqB1 LEU 1511 HB3 -0.22 -0.03 -0.02 -0.04 1.64 1.33 3hrqB1 LEU 1511 HG -0.07 0.02 -0.17 -0.04 1.64 1.38 3hrqB1 LEU 1511 HD13 -0.23 0.01 -0.13 -0.04 0.93 0.54 3hrqB1 LEU 1511 HD23 0.17 -0.00 -0.51 -0.04 0.89 0.51 3hrqB1 VAL 1512 H 0.03 0.72 0.38 -0.55 8.24 8.81 3hrqB1 VAL 1512 HA 0.00 0.31 1.08 -0.75 4.13 4.77 3hrqB1 VAL 1512 HB -0.14 -0.06 0.18 -0.04 2.12 2.06 3hrqB1 VAL 1512 HG13 0.03 0.03 -0.25 -0.04 0.97 0.74 3hrqB1 VAL 1512 HG23 -0.16 -0.02 -0.06 -0.04 0.95 0.67 3hrqB1 LEU 1513 H 0.10 0.70 0.29 -0.55 8.37 8.91 3hrqB1 LEU 1513 HA -0.03 0.31 1.18 -0.75 4.35 5.06 3hrqB1 LEU 1513 HB2 0.21 0.00 -0.22 -0.04 1.64 1.59 3hrqB1 LEU 1513 HB3 0.22 -0.03 0.07 -0.04 1.64 1.87 3hrqB1 LEU 1513 HG 0.02 -0.17 -0.44 -0.04 1.64 1.02 3hrqB1 LEU 1513 HD13 -0.03 0.07 -0.23 -0.04 0.93 0.70 3hrqB1 LEU 1513 HD23 0.02 0.03 -0.19 -0.04 0.89 0.72 3hrqB1 ASN 1514 H -0.21 0.92 0.29 -0.55 8.53 8.99 3hrqB1 ASN 1514 HA -0.28 0.14 0.85 -0.75 4.76 4.71 3hrqB1 ASN 1514 HB2 -1.49 0.06 0.07 -0.04 2.88 1.48 3hrqB1 ASN 1514 HB3 -0.39 0.07 0.24 -0.04 2.79 2.67 3hrqB1 ASN 1514 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 3hrqB1 ASN 1514 HD22 -0.16 0.06 0.02 -0.04 7.74 7.61 3hrqB1 GLU 1515 H 0.06 0.29 0.06 -0.55 8.60 8.47 3hrqB1 GLU 1515 HA -0.03 0.12 0.40 -0.75 4.29 4.03 3hrqB1 GLU 1515 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 3hrqB1 GLU 1515 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 3hrqB1 GLU 1515 HG2 0.01 0.10 -0.02 -0.04 2.34 2.38 3hrqB1 GLU 1515 HG3 0.07 0.02 0.03 -0.04 2.34 2.43 3hrqB1 ALA 1516 H 0.04 0.10 -0.16 -0.55 8.40 7.83 3hrqB1 ALA 1516 HA 0.01 0.10 0.36 -0.75 4.34 4.06 3hrqB1 ALA 1516 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3hrqB1 GLU 1517 H -0.05 0.21 -0.35 -0.55 8.60 7.87 3hrqB1 GLU 1517 HA -0.04 0.23 0.87 -0.75 4.29 4.59 3hrqB1 GLU 1517 HB2 -0.06 -0.01 0.04 -0.04 2.09 2.02 3hrqB1 GLU 1517 HB3 -0.05 -0.03 0.14 -0.04 1.99 2.00 3hrqB1 GLU 1517 HG2 0.00 -0.06 -0.26 -0.04 2.34 1.98 3hrqB1 GLU 1517 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 3hrqB1 ASN 1518 H -0.07 0.38 -0.17 -0.55 8.53 8.12 3hrqB1 ASN 1518 HA -0.10 0.11 0.25 -0.75 4.76 4.27 3hrqB1 ASN 1518 HB2 -0.13 -0.07 -0.06 -0.04 2.88 2.57 3hrqB1 ASN 1518 HB3 -0.16 -0.04 0.04 -0.04 2.79 2.60 3hrqB1 ASN 1518 HD21 -0.12 -0.05 -0.17 -0.04 7.03 6.65 3hrqB1 ASN 1518 HD22 -0.14 0.70 -0.26 -0.04 7.74 8.00 3hrqB1 GLU 1519 H -0.12 0.39 -0.12 -0.55 8.60 8.20 3hrqB1 GLU 1519 HA -0.20 0.29 1.10 -0.75 4.29 4.73 3hrqB1 GLU 1519 HB2 -0.11 0.04 -0.00 -0.04 2.09 1.98 3hrqB1 GLU 1519 HB3 -0.14 -0.09 0.13 -0.04 1.99 1.85 3hrqB1 GLU 1519 HG2 -0.01 -0.01 -0.25 -0.04 2.34 2.02 3hrqB1 GLU 1519 HG3 -0.14 0.06 0.00 -0.04 2.34 2.22 3hrqB1 ALA 1520 H -0.25 0.68 0.44 -0.55 8.40 8.72 3hrqB1 ALA 1520 HA -0.06 0.32 1.14 -0.75 4.34 4.99 3hrqB1 ALA 1520 HB3 -0.04 -0.02 -0.12 -0.04 1.41 1.19 3hrqB1 ALA 1521 H -0.00 0.56 0.38 -0.55 8.40 8.78 3hrqB1 ALA 1521 HA 0.14 0.27 1.04 -0.75 4.34 5.04 3hrqB1 ALA 1521 HB3 0.10 -0.02 0.12 -0.04 1.41 1.57 3hrqB1 SER 1522 H -0.02 0.71 0.43 -0.55 8.46 9.04 3hrqB1 SER 1522 HA -0.33 0.18 1.10 -0.75 4.49 4.69 3hrqB1 SER 1522 HB2 -0.16 -0.03 -0.06 -0.04 3.95 3.66 3hrqB1 SER 1522 HB3 -0.14 -0.04 0.05 -0.04 3.93 3.76 3hrqB1 GLY 1523 H -1.28 0.46 0.32 -0.55 8.43 7.39 3hrqB1 GLY 1523 HA2 -0.23 0.32 1.13 -0.51 4.01 4.73 3hrqB1 GLY 1523 HA3 -0.61 -0.02 0.41 -0.51 4.01 3.27 3hrqB1 VAL 1524 H -0.15 0.66 0.33 -0.55 8.24 8.52 3hrqB1 VAL 1524 HA -0.12 0.16 1.07 -0.75 4.13 4.48 3hrqB1 VAL 1524 HB -0.03 0.05 -0.12 -0.04 2.12 1.98 3hrqB1 VAL 1524 HG13 -0.07 -0.00 -0.26 -0.04 0.97 0.60 3hrqB1 VAL 1524 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.70 3hrqB1 ASP 1525 H -0.06 0.69 0.25 -0.55 8.40 8.74 3hrqB1 ASP 1525 HA -0.21 0.13 1.03 -0.75 4.63 4.83 3hrqB1 ASP 1525 HB2 -0.05 -0.03 -0.06 -0.04 2.71 2.53 3hrqB1 ASP 1525 HB3 -0.01 0.06 0.17 -0.04 2.70 2.87 3hrqB1 PHE 1526 H -0.30 0.55 0.17 -0.55 8.34 8.19 3hrqB1 PHE 1526 HA -0.09 0.05 0.34 -0.75 4.62 4.18 3hrqB1 PHE 1526 HB2 -0.17 0.16 0.03 -0.04 3.15 3.13 3hrqB1 PHE 1526 HB3 -0.41 -0.06 0.03 -0.04 3.06 2.58 3hrqB1 PHE 1526 HD2 -0.18 0.10 -0.31 -0.04 7.28 6.86 3hrqB1 PHE 1526 HE2 -0.26 -0.03 -0.15 -0.04 7.38 6.90 3hrqB1 PHE 1526 HZ -0.18 0.01 -0.13 -0.04 7.32 6.97 3hrqB1 SER 1527 H 0.03 0.02 -0.53 -0.55 8.46 7.43 3hrqB1 SER 1527 HA 0.05 0.29 0.56 -0.75 4.49 4.65 3hrqB1 SER 1527 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 3hrqB1 SER 1527 HB3 0.01 0.00 -0.04 -0.04 3.93 3.87 3hrqB1 LEU 1528 H 0.06 0.36 -0.45 -0.55 8.37 7.80 3hrqB1 LEU 1528 HA 0.03 0.04 0.45 -0.75 4.35 4.11 3hrqB1 LEU 1528 HB2 0.05 0.11 0.06 -0.04 1.64 1.81 3hrqB1 LEU 1528 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 3hrqB1 LEU 1528 HG 0.02 -0.08 0.00 -0.04 1.64 1.54 3hrqB1 LEU 1528 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3hrqB1 LEU 1528 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3hrqB1 GLY 1529 H 0.05 0.33 -0.41 -0.55 8.43 7.86 3hrqB1 GLY 1529 HA2 0.02 0.15 0.76 -0.51 4.01 4.44 3hrqB1 GLY 1529 HA3 0.01 0.06 0.20 -0.51 4.01 3.76 3hrqB1 SER 1530 H 0.02 0.09 0.11 -0.55 8.46 8.13 3hrqB1 SER 1530 HA 0.02 0.16 0.76 -0.75 4.49 4.68 3hrqB1 SER 1530 HB2 0.03 0.05 0.04 -0.04 3.95 4.04 3hrqB1 SER 1530 HB3 0.04 -0.02 0.11 -0.04 3.93 4.02 3hrqB1 SER 1531 H 0.02 0.16 0.04 -0.55 8.46 8.13 3hrqB1 SER 1531 HA 0.04 0.16 0.68 -0.75 4.49 4.62 3hrqB1 SER 1531 HB2 -0.72 -0.09 0.11 -0.04 3.95 3.21 3hrqB1 SER 1531 HB3 -0.69 0.09 -0.20 -0.04 3.93 3.09 3hrqB1 GLU 1532 H 0.12 0.11 0.01 -0.55 8.60 8.29 3hrqB1 GLU 1532 HA 0.15 0.12 0.67 -0.75 4.29 4.48 3hrqB1 GLU 1532 HB2 0.09 0.02 0.09 -0.04 2.09 2.24 3hrqB1 GLU 1532 HB3 0.07 0.01 0.06 -0.04 1.99 2.09 3hrqB1 GLU 1532 HG2 0.07 -0.08 0.04 -0.04 2.34 2.33 3hrqB1 GLU 1532 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 3hrqB1 GLY 1533 H 0.09 0.19 0.23 -0.55 8.43 8.40 3hrqB1 GLY 1533 HA2 -0.10 0.01 0.31 -0.51 4.01 3.72 3hrqB1 GLY 1533 HA3 -0.17 0.21 0.83 -0.51 4.01 4.37 3hrqB1 THR 1534 H -0.63 0.10 0.21 -0.55 8.28 7.41 3hrqB1 THR 1534 HA -0.22 0.24 0.96 -0.75 4.39 4.62 3hrqB1 THR 1534 HB -0.15 0.11 0.03 -0.04 4.32 4.26 3hrqB1 THR 1534 HG23 -0.09 0.02 -0.08 -0.04 1.22 1.02 3hrqB1 PHE 1535 H 0.02 0.37 0.14 -0.55 8.34 8.32 3hrqB1 PHE 1535 HA -0.08 0.09 0.58 -0.75 4.62 4.46 3hrqB1 PHE 1535 HB2 -0.08 -0.00 -0.36 -0.04 3.15 2.67 3hrqB1 PHE 1535 HB3 -0.15 -0.05 -0.15 -0.04 3.06 2.67 3hrqB1 PHE 1535 HD2 -0.14 0.02 -0.21 -0.04 7.28 6.91 3hrqB1 PHE 1535 HE2 -0.08 0.14 -0.36 -0.04 7.38 7.04 3hrqB1 PHE 1535 HZ -0.06 0.26 -0.22 -0.04 7.32 7.26 3hrqB1 ALA 1536 H 0.10 0.08 0.05 -0.55 8.40 8.08 3hrqB1 ALA 1536 HA 0.05 0.20 0.67 -0.75 4.34 4.50 3hrqB1 ALA 1536 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 3hrqB1 ALA 1537 H 0.05 0.05 -0.00 -0.55 8.40 7.95 3hrqB1 ALA 1537 HA 0.02 0.13 0.59 -0.75 4.34 4.32 3hrqB1 ALA 1537 HB3 0.04 0.03 -0.09 -0.04 1.41 1.35 3hrqB1 HIS 1538 H -0.09 0.21 -0.02 -0.55 8.41 7.96 3hrqB1 HIS 1538 HA -0.89 0.11 0.29 -0.75 4.63 3.38 3hrqB1 HIS 1538 HB2 -0.75 0.12 0.07 -0.04 3.26 2.66 3hrqB1 HIS 1538 HB3 -1.25 -0.10 0.09 -0.04 3.20 1.90 3hrqB1 HIS 1538 HD2 -0.89 0.15 -0.12 -0.04 6.97 6.07 3hrqB1 HIS 1538 HE1 -0.45 0.10 -0.02 -0.04 7.75 7.34 3hrqB1 PRO 1539 HA -0.12 0.06 0.28 -0.51 4.44 4.15 3hrqB1 PRO 1539 HB2 -0.09 0.11 -0.03 -0.04 2.28 2.23 3hrqB1 PRO 1539 HB3 0.02 -0.05 -0.14 -0.04 2.02 1.81 3hrqB1 PRO 1539 HG2 -0.37 0.09 0.02 -0.04 2.03 1.74 3hrqB1 PRO 1539 HG3 -0.33 0.11 0.08 -0.04 2.03 1.84 3hrqB1 PRO 1539 HD2 -1.36 0.13 0.13 -0.04 3.68 2.53 3hrqB1 PRO 1539 HD3 -0.74 0.09 0.15 -0.04 3.65 3.11 3hrqB1 ALA 1540 H 0.00 0.15 -0.28 -0.55 8.40 7.73 3hrqB1 ALA 1540 HA -1.14 0.09 0.44 -0.75 4.34 2.98 3hrqB1 ALA 1540 HB3 -0.67 0.07 -0.05 -0.04 1.41 0.72 3hrqB1 HIS 1541 H -0.42 0.10 -0.28 -0.55 8.41 7.27 3hrqB1 HIS 1541 HA -0.71 0.10 0.30 -0.75 4.63 3.57 3hrqB1 HIS 1541 HB2 -0.41 0.05 0.03 -0.04 3.26 2.89 3hrqB1 HIS 1541 HB3 -1.00 -0.01 -0.09 -0.04 3.20 2.06 3hrqB1 HIS 1541 HD2 -0.33 0.08 0.04 -0.04 6.97 6.72 3hrqB1 HIS 1541 HE1 -0.46 0.16 -0.07 -0.04 7.75 7.34 3hrqB1 VAL 1542 H -0.08 0.51 -0.21 -0.55 8.24 7.90 3hrqB1 VAL 1542 HA 0.03 0.05 0.34 -0.75 4.13 3.80 3hrqB1 VAL 1542 HB -0.01 0.05 -0.02 -0.04 2.12 2.10 3hrqB1 VAL 1542 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.54 3hrqB1 VAL 1542 HG23 0.12 0.03 -0.16 -0.04 0.95 0.90 3hrqB1 ASP 1543 H -0.02 0.57 -0.22 -0.55 8.40 8.18 3hrqB1 ASP 1543 HA 0.06 -0.05 0.36 -0.75 4.63 4.25 3hrqB1 ASP 1543 HB2 0.21 -0.03 0.11 -0.04 2.71 2.96 3hrqB1 ASP 1543 HB3 0.22 0.14 0.10 -0.04 2.70 3.12 3hrqB1 ALA 1544 H 0.04 0.52 -0.37 -0.55 8.40 8.04 3hrqB1 ALA 1544 HA 0.10 0.03 0.33 -0.75 4.34 4.04 3hrqB1 ALA 1544 HB3 0.16 0.06 -0.00 -0.04 1.41 1.58 3hrqB1 ILE 1545 H 0.06 0.38 -0.39 -0.55 8.25 7.75 3hrqB1 ILE 1545 HA 0.02 0.02 0.33 -0.75 4.18 3.80 3hrqB1 ILE 1545 HB 0.09 0.17 0.08 -0.04 1.89 2.19 3hrqB1 ILE 1545 HG12 0.10 -0.05 -0.08 -0.04 1.49 1.41 3hrqB1 ILE 1545 HG13 0.15 0.26 0.02 -0.04 1.21 1.60 3hrqB1 ILE 1545 HG23 0.10 -0.03 -0.22 -0.04 0.93 0.75 3hrqB1 ILE 1545 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.82 3hrqB1 THR 1546 H -0.12 0.40 -0.17 -0.55 8.28 7.85 3hrqB1 THR 1546 HA -0.33 0.02 0.37 -0.75 4.39 3.70 3hrqB1 THR 1546 HB -0.22 -0.03 0.03 -0.04 4.32 4.05 3hrqB1 THR 1546 HG23 -0.80 0.03 -0.02 -0.04 1.22 0.39 3hrqB1 GLN 1547 H 0.01 0.50 -0.39 -0.55 8.47 8.04 3hrqB1 GLN 1547 HA 0.06 -0.00 0.34 -0.75 4.36 4.00 3hrqB1 GLN 1547 HB2 0.01 0.25 0.10 -0.04 2.15 2.46 3hrqB1 GLN 1547 HB3 -0.07 -0.05 -0.09 -0.04 2.02 1.76 3hrqB1 GLN 1547 HG2 0.22 -0.04 -0.06 -0.04 2.40 2.49 3hrqB1 GLN 1547 HG3 0.23 0.14 -0.12 -0.04 2.39 2.60 3hrqB1 GLN 1547 HE21 0.26 0.40 0.03 -0.04 6.97 7.62 3hrqB1 GLN 1547 HE22 0.44 -0.11 -0.23 -0.04 7.69 7.74 3hrqB1 VAL 1548 H -0.06 0.44 -0.44 -0.55 8.24 7.62 3hrqB1 VAL 1548 HA -0.08 0.03 0.30 -0.75 4.13 3.62 3hrqB1 VAL 1548 HB -0.09 0.12 -0.00 -0.04 2.12 2.11 3hrqB1 VAL 1548 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.59 3hrqB1 VAL 1548 HG23 -0.09 0.04 -0.03 -0.04 0.95 0.83 3hrqB1 ALA 1549 H -0.10 0.27 -0.31 -0.55 8.40 7.72 3hrqB1 ALA 1549 HA -0.10 0.06 0.38 -0.75 4.34 3.92 3hrqB1 ALA 1549 HB3 -0.13 0.03 -0.05 -0.04 1.41 1.22 3hrqB1 GLY 1550 H -0.03 0.45 -0.13 -0.55 8.43 8.18 3hrqB1 GLY 1550 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 3hrqB1 GLY 1550 HA3 0.04 0.05 0.22 -0.51 4.01 3.81 3hrqB1 PHE 1551 H 0.09 0.65 -0.28 -0.55 8.34 8.25 3hrqB1 PHE 1551 HA -0.11 0.04 0.36 -0.75 4.62 4.17 3hrqB1 PHE 1551 HB2 -0.19 0.04 -0.01 -0.04 3.15 2.95 3hrqB1 PHE 1551 HB3 -0.15 0.07 -0.01 -0.04 3.06 2.92 3hrqB1 PHE 1551 HD2 -0.20 0.02 -0.23 -0.04 7.28 6.83 3hrqB1 PHE 1551 HE2 -0.30 0.08 -0.08 -0.04 7.38 7.03 3hrqB1 PHE 1551 HZ -1.58 -0.02 -0.06 -0.04 7.32 5.62 3hrqB1 ALA 1552 H 0.03 0.45 -0.29 -0.55 8.40 8.04 3hrqB1 ALA 1552 HA -0.05 -0.05 0.17 -0.75 4.34 3.65 3hrqB1 ALA 1552 HB3 -0.09 0.02 -0.06 -0.04 1.41 1.25 3hrqB1 MET 1553 H -0.14 0.40 -0.44 -0.55 8.47 7.74 3hrqB1 MET 1553 HA -0.23 0.06 0.47 -0.75 4.52 4.06 3hrqB1 MET 1553 HB2 -0.17 0.08 0.10 -0.04 2.15 2.13 3hrqB1 MET 1553 HB3 -0.65 -0.05 -0.07 -0.04 2.03 1.23 3hrqB1 MET 1553 HG2 -0.23 0.16 -0.04 -0.04 2.63 2.48 3hrqB1 MET 1553 HG3 -0.44 -0.06 -0.11 -0.04 2.56 1.91 3hrqB1 MET 1553 HE3 -0.86 0.00 -0.08 -0.04 2.10 1.12 3hrqB1 ASN 1554 H -0.11 0.57 0.05 -0.55 8.53 8.49 3hrqB1 ASN 1554 HA 0.01 0.05 0.48 -0.75 4.76 4.54 3hrqB1 ASN 1554 HB2 -0.11 0.07 0.10 -0.04 2.88 2.90 3hrqB1 ASN 1554 HB3 -0.07 -0.02 0.11 -0.04 2.79 2.77 3hrqB1 ASN 1554 HD21 0.09 0.34 0.19 -0.04 7.03 7.61 3hrqB1 ASN 1554 HD22 0.03 0.06 0.05 -0.04 7.74 7.83 3hrqB1 ALA 1555 H -0.43 0.57 -0.33 -0.55 8.40 7.66 3hrqB1 ALA 1555 HA -0.39 0.13 0.58 -0.75 4.34 3.91 3hrqB1 ALA 1555 HB3 -1.17 -0.04 -0.02 -0.04 1.41 0.14 3hrqB1 ASN 1556 H -0.14 0.33 -0.41 -0.55 8.53 7.77 3hrqB1 ASN 1556 HA -0.05 -0.07 0.47 -0.75 4.76 4.36 3hrqB1 ASN 1556 HB2 -0.07 0.19 0.16 -0.04 2.88 3.11 3hrqB1 ASN 1556 HB3 -0.03 0.04 0.08 -0.04 2.79 2.83 3hrqB1 ASN 1556 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 3hrqB1 ASN 1556 HD22 -0.04 0.12 0.10 -0.04 7.74 7.88 3hrqB1 ASP 1557 H 0.00 0.07 0.21 -0.55 8.40 8.13 3hrqB1 ASP 1557 HA 0.00 0.15 0.37 -0.75 4.63 4.40 3hrqB1 ASP 1557 HB2 0.03 -0.00 0.18 -0.04 2.71 2.87 3hrqB1 ASP 1557 HB3 0.02 -0.05 0.07 -0.04 2.70 2.70 3hrqB1 ASN 1558 H -0.00 0.00 -0.32 -0.55 8.53 7.66 3hrqB1 ASN 1558 HA 0.00 0.12 0.51 -0.75 4.76 4.64 3hrqB1 ASN 1558 HB2 0.01 0.01 -0.01 -0.04 2.88 2.84 3hrqB1 ASN 1558 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 3hrqB1 ASN 1558 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3hrqB1 ASN 1558 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 3hrqB1 VAL 1559 H -0.01 0.56 -0.46 -0.55 8.24 7.79 3hrqB1 VAL 1559 HA 0.01 0.06 0.80 -0.75 4.13 4.24 3hrqB1 VAL 1559 HB -0.01 0.22 0.12 -0.04 2.12 2.42 3hrqB1 VAL 1559 HG13 0.03 -0.06 -0.20 -0.04 0.97 0.70 3hrqB1 VAL 1559 HG23 0.10 0.00 -0.07 -0.04 0.95 0.94 3hrqB1 ASP 1560 H -0.02 0.16 0.11 -0.55 8.40 8.10 3hrqB1 ASP 1560 HA -0.02 0.19 0.75 -0.75 4.63 4.80 3hrqB1 ASP 1560 HB2 -0.01 0.11 0.08 -0.04 2.71 2.84 3hrqB1 ASP 1560 HB3 -0.02 -0.05 0.27 -0.04 2.70 2.86 3hrqB1 ILE 1561 H -0.02 0.35 0.15 -0.55 8.25 8.18 3hrqB1 ILE 1561 HA -0.04 0.43 0.41 -0.75 4.18 4.23 3hrqB1 ILE 1561 HB -0.02 -0.03 0.13 -0.04 1.89 1.92 3hrqB1 ILE 1561 HG12 -0.02 0.04 0.14 -0.04 1.49 1.60 3hrqB1 ILE 1561 HG13 -0.01 -0.05 -0.15 -0.04 1.21 0.95 3hrqB1 ILE 1561 HG23 -0.03 0.04 0.10 -0.04 0.93 1.00 3hrqB1 ILE 1561 HD13 -0.02 0.00 0.06 -0.04 0.88 0.88 3hrqB1 GLU 1562 H -0.02 0.01 -0.59 -0.55 8.60 7.45 3hrqB1 GLU 1562 HA -0.02 0.18 0.58 -0.75 4.29 4.28 3hrqB1 GLU 1562 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.01 3hrqB1 GLU 1562 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 3hrqB1 GLU 1562 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.23 3hrqB1 GLU 1562 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 3hrqB1 LYS 1563 H -0.03 0.47 -0.01 -0.55 8.42 8.29 3hrqB1 LYS 1563 HA -0.03 0.12 1.06 -0.75 4.32 4.71 3hrqB1 LYS 1563 HB2 -0.03 0.07 0.18 -0.04 1.87 2.05 3hrqB1 LYS 1563 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 3hrqB1 LYS 1563 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 3hrqB1 LYS 1563 HG3 -0.02 -0.08 -0.19 -0.04 1.46 1.14 3hrqB1 LYS 1563 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 3hrqB1 LYS 1563 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 3hrqB1 LYS 1563 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3hrqB1 LYS 1563 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 3hrqB1 GLN 1564 H -0.05 0.65 0.30 -0.55 8.47 8.83 3hrqB1 GLN 1564 HA -0.10 0.20 0.97 -0.75 4.36 4.68 3hrqB1 GLN 1564 HB2 -0.16 0.03 -0.03 -0.04 2.15 1.95 3hrqB1 GLN 1564 HB3 -0.08 -0.06 -0.12 -0.04 2.02 1.71 3hrqB1 GLN 1564 HG2 -0.07 -0.10 0.02 -0.04 2.40 2.22 3hrqB1 GLN 1564 HG3 -0.14 0.04 -0.50 -0.04 2.39 1.76 3hrqB1 GLN 1564 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 3hrqB1 GLN 1564 HE22 -0.02 -0.07 0.04 -0.04 7.69 7.60 3hrqB1 VAL 1565 H -0.16 0.60 0.28 -0.55 8.24 8.41 3hrqB1 VAL 1565 HA -0.09 0.13 0.71 -0.75 4.13 4.13 3hrqB1 VAL 1565 HB -0.03 0.03 -0.03 -0.04 2.12 2.05 3hrqB1 VAL 1565 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 3hrqB1 VAL 1565 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.68 3hrqB1 TYR 1566 H 0.09 0.17 0.09 -0.55 8.29 8.09 3hrqB1 TYR 1566 HA -0.03 0.32 0.73 -0.75 4.56 4.82 3hrqB1 TYR 1566 HB2 -0.04 -0.03 0.07 -0.04 3.06 3.02 3hrqB1 TYR 1566 HB3 -0.03 -0.01 -0.14 -0.04 2.98 2.76 3hrqB1 TYR 1566 HD2 -0.05 -0.01 -0.35 -0.04 7.15 6.70 3hrqB1 TYR 1566 HE2 -0.05 0.04 -0.18 -0.04 6.85 6.62 3hrqB1 VAL 1567 H 0.06 0.68 0.32 -0.55 8.24 8.74 3hrqB1 VAL 1567 HA 0.07 0.15 0.93 -0.75 4.13 4.52 3hrqB1 VAL 1567 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 3hrqB1 VAL 1567 HG13 0.00 0.01 -0.21 -0.04 0.97 0.74 3hrqB1 VAL 1567 HG23 0.04 0.09 -0.03 -0.04 0.95 1.02 3hrqB1 ASN 1568 H 0.09 0.09 0.14 -0.55 8.53 8.30 3hrqB1 ASN 1568 HA 0.11 0.06 0.50 -0.75 4.76 4.68 3hrqB1 ASN 1568 HB2 0.09 0.03 0.08 -0.04 2.88 3.04 3hrqB1 ASN 1568 HB3 0.10 -0.04 0.03 -0.04 2.79 2.83 3hrqB1 ASN 1568 HD21 0.24 0.00 -0.02 -0.04 7.03 7.21 3hrqB1 ASN 1568 HD22 0.13 0.00 0.02 -0.04 7.74 7.85 3hrqB1 HIS 1569 H 0.15 0.09 0.42 -0.55 8.41 8.52 3hrqB1 HIS 1569 HA -0.00 0.21 0.86 -0.75 4.63 4.95 3hrqB1 HIS 1569 HB2 0.04 -0.02 -0.25 -0.04 3.26 2.99 3hrqB1 HIS 1569 HB3 0.03 0.04 -0.11 -0.04 3.20 3.12 3hrqB1 HIS 1569 HD2 0.01 -0.03 -0.16 -0.04 6.97 6.74 3hrqB1 HIS 1569 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 3hrqB1 GLY 1570 H 0.11 0.22 0.42 -0.55 8.43 8.63 3hrqB1 GLY 1570 HA2 -0.36 -0.09 0.28 -0.51 4.01 3.32 3hrqB1 GLY 1570 HA3 -0.28 0.45 0.77 -0.51 4.01 4.45 3hrqB1 TRP 1571 H -0.40 0.53 0.33 -0.55 7.97 7.88 3hrqB1 TRP 1571 HA 0.06 0.31 0.70 -0.75 4.62 4.93 3hrqB1 TRP 1571 HB2 0.18 -0.01 -0.06 -0.04 3.23 3.29 3hrqB1 TRP 1571 HB3 0.03 0.04 -0.04 -0.04 3.23 3.21 3hrqB1 TRP 1571 HD1 0.18 -0.08 -0.58 -0.04 7.22 6.70 3hrqB1 TRP 1571 HE1 0.22 0.42 -0.07 -0.04 10.20 10.73 3hrqB1 TRP 1571 HE3 -0.09 0.08 -0.24 -0.04 7.59 7.29 3hrqB1 TRP 1571 HZ2 0.18 -0.00 -0.11 -0.04 7.44 7.46 3hrqB1 TRP 1571 HZ3 -0.05 -0.05 -0.15 -0.04 7.13 6.83 3hrqB1 TRP 1571 HH2 0.05 -0.05 -0.34 -0.04 7.19 6.80 3hrqB1 ASP 1572 H 0.31 0.40 0.25 -0.55 8.40 8.81 3hrqB1 ASP 1572 HA 0.14 0.06 0.78 -0.75 4.63 4.85 3hrqB1 ASP 1572 HB2 0.16 0.16 0.13 -0.04 2.71 3.12 3hrqB1 ASP 1572 HB3 0.12 -0.06 0.07 -0.04 2.70 2.78 3hrqB1 SER 1573 H 0.40 0.42 0.23 -0.55 8.46 8.96 3hrqB1 SER 1573 HA 0.33 0.15 0.71 -0.75 4.49 4.92 3hrqB1 SER 1573 HB2 0.18 0.11 -0.15 -0.04 3.95 4.05 3hrqB1 SER 1573 HB3 0.20 -0.08 0.01 -0.04 3.93 4.03 3hrqB1 PHE 1574 H 0.19 0.23 0.02 -0.55 8.34 8.24 3hrqB1 PHE 1574 HA -0.54 0.28 0.98 -0.75 4.62 4.58 3hrqB1 PHE 1574 HB2 -1.24 -0.00 -0.09 -0.04 3.15 1.78 3hrqB1 PHE 1574 HB3 -0.20 0.05 0.16 -0.04 3.06 3.03 3hrqB1 PHE 1574 HD2 -0.86 0.05 -0.07 -0.04 7.28 6.36 3hrqB1 PHE 1574 HE2 -0.46 -0.03 -0.15 -0.04 7.38 6.70 3hrqB1 PHE 1574 HZ -0.29 -0.02 -0.14 -0.04 7.32 6.83 3hrqB1 GLN 1575 H -0.40 0.55 0.32 -0.55 8.47 8.39 3hrqB1 GLN 1575 HA -0.57 0.29 1.03 -0.75 4.36 4.36 3hrqB1 GLN 1575 HB2 -0.31 -0.06 0.01 -0.04 2.15 1.75 3hrqB1 GLN 1575 HB3 -0.51 0.08 -0.06 -0.04 2.02 1.48 3hrqB1 GLN 1575 HG2 -0.10 0.12 -0.17 -0.04 2.40 2.22 3hrqB1 GLN 1575 HG3 -0.04 -0.14 -0.39 -0.04 2.39 1.78 3hrqB1 GLN 1575 HE21 0.11 -0.05 -0.07 -0.04 6.97 6.92 3hrqB1 GLN 1575 HE22 0.08 -0.00 -0.10 -0.04 7.69 7.62 3hrqB1 ILE 1576 H -0.60 0.34 0.21 -0.55 8.25 7.64 3hrqB1 ILE 1576 HA -0.53 0.13 1.07 -0.75 4.18 4.10 3hrqB1 ILE 1576 HB -0.33 0.02 0.11 -0.04 1.89 1.65 3hrqB1 ILE 1576 HG12 -0.38 0.01 -0.06 -0.04 1.49 1.02 3hrqB1 ILE 1576 HG13 -1.13 -0.09 -0.31 -0.04 1.21 -0.37 3hrqB1 ILE 1576 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 3hrqB1 ILE 1576 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.65 3hrqB1 TYR 1577 H -0.17 0.79 0.29 -0.55 8.29 8.65 3hrqB1 TYR 1577 HA -0.04 0.17 0.90 -0.75 4.56 4.84 3hrqB1 TYR 1577 HB2 -0.01 0.19 -0.06 -0.04 3.06 3.13 3hrqB1 TYR 1577 HB3 -0.02 -0.03 0.06 -0.04 2.98 2.95 3hrqB1 TYR 1577 HD2 -0.02 0.04 -0.37 -0.04 7.15 6.75 3hrqB1 TYR 1577 HE2 -0.00 -0.01 -0.22 -0.04 6.85 6.57 3hrqB1 GLN 1578 H 0.02 0.31 0.22 -0.55 8.47 8.48 3hrqB1 GLN 1578 HA 0.06 0.18 0.78 -0.75 4.36 4.62 3hrqB1 GLN 1578 HB2 0.10 0.06 -0.10 -0.04 2.15 2.17 3hrqB1 GLN 1578 HB3 0.09 -0.08 0.07 -0.04 2.02 2.05 3hrqB1 GLN 1578 HG2 0.12 0.12 -0.06 -0.04 2.40 2.55 3hrqB1 GLN 1578 HG3 0.08 0.00 0.10 -0.04 2.39 2.53 3hrqB1 GLN 1578 HE21 0.14 -0.05 -0.01 -0.04 6.97 7.01 3hrqB1 GLN 1578 HE22 0.23 0.04 -0.02 -0.04 7.69 7.90 3hrqB1 PRO 1579 HA 0.03 0.06 0.41 -0.51 4.44 4.43 3hrqB1 PRO 1579 HB2 0.08 -0.03 -0.07 -0.04 2.28 2.23 3hrqB1 PRO 1579 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 3hrqB1 PRO 1579 HG2 0.09 -0.04 0.06 -0.04 2.03 2.11 3hrqB1 PRO 1579 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 3hrqB1 PRO 1579 HD2 0.07 0.09 0.22 -0.04 3.68 4.02 3hrqB1 PRO 1579 HD3 0.05 0.18 0.15 -0.04 3.65 3.99 3hrqB1 LEU 1580 H 0.06 0.16 0.08 -0.55 8.37 8.13 3hrqB1 LEU 1580 HA 0.04 0.16 0.64 -0.75 4.35 4.44 3hrqB1 LEU 1580 HB2 0.09 -0.09 0.18 -0.04 1.64 1.78 3hrqB1 LEU 1580 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 3hrqB1 LEU 1580 HG -0.01 0.05 0.01 -0.04 1.64 1.65 3hrqB1 LEU 1580 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 3hrqB1 LEU 1580 HD23 -0.11 0.04 -0.17 -0.04 0.89 0.61 3hrqB1 ASP 1581 H 0.30 0.37 -0.11 -0.55 8.40 8.41 3hrqB1 ASP 1581 HA 0.16 0.03 0.34 -0.75 4.63 4.41 3hrqB1 ASP 1581 HB2 0.18 0.14 0.05 -0.04 2.71 3.04 3hrqB1 ASP 1581 HB3 0.20 -0.05 0.12 -0.04 2.70 2.92 3hrqB1 ASN 1582 H 0.16 0.17 0.16 -0.55 8.53 8.47 3hrqB1 ASN 1582 HA 0.12 0.12 0.33 -0.75 4.76 4.58 3hrqB1 ASN 1582 HB2 0.11 0.13 0.11 -0.04 2.88 3.19 3hrqB1 ASN 1582 HB3 0.24 0.01 0.10 -0.04 2.79 3.11 3hrqB1 ASN 1582 HD21 0.09 -0.02 -0.01 -0.04 7.03 7.05 3hrqB1 ASN 1582 HD22 0.10 0.12 0.03 -0.04 7.74 7.95 3hrqB1 SER 1583 H 0.09 -0.04 -0.61 -0.55 8.46 7.35 3hrqB1 SER 1583 HA 0.04 0.25 0.83 -0.75 4.49 4.85 3hrqB1 SER 1583 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 3hrqB1 SER 1583 HB3 0.04 -0.01 -0.05 -0.04 3.93 3.87 3hrqB1 LYS 1584 H 0.05 0.33 -0.11 -0.55 8.42 8.14 3hrqB1 LYS 1584 HA -0.15 0.22 0.97 -0.75 4.32 4.60 3hrqB1 LYS 1584 HB2 -0.16 0.03 0.06 -0.04 1.87 1.75 3hrqB1 LYS 1584 HB3 -0.64 0.14 0.08 -0.04 1.79 1.33 3hrqB1 LYS 1584 HG2 -0.13 0.05 -0.03 -0.04 1.46 1.31 3hrqB1 LYS 1584 HG3 -0.03 -0.12 -0.10 -0.04 1.46 1.17 3hrqB1 LYS 1584 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 3hrqB1 LYS 1584 HD3 -0.08 0.01 0.01 -0.04 1.68 1.59 3hrqB1 LYS 1584 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.85 3hrqB1 LYS 1584 HE3 -0.10 -0.01 0.02 -0.04 2.99 2.86 3hrqB1 SER 1585 H -0.36 0.19 0.25 -0.55 8.46 8.00 3hrqB1 SER 1585 HA -0.34 0.20 1.11 -0.75 4.49 4.71 3hrqB1 SER 1585 HB2 -0.14 0.04 0.02 -0.04 3.95 3.83 3hrqB1 SER 1585 HB3 -0.14 -0.03 0.03 -0.04 3.93 3.75 3hrqB1 TYR 1586 H -0.19 0.74 0.46 -0.55 8.29 8.75 3hrqB1 TYR 1586 HA -0.11 0.15 1.00 -0.75 4.56 4.85 3hrqB1 TYR 1586 HB2 -0.28 -0.06 0.01 -0.04 3.06 2.69 3hrqB1 TYR 1586 HB3 -0.10 0.10 0.13 -0.04 2.98 3.06 3hrqB1 TYR 1586 HD2 -0.53 0.04 -0.19 -0.04 7.15 6.43 3hrqB1 TYR 1586 HE2 -0.09 0.07 -0.13 -0.04 6.85 6.67 3hrqB1 GLN 1587 H 0.10 0.60 0.40 -0.55 8.47 9.03 3hrqB1 GLN 1587 HA 0.01 0.30 1.15 -0.75 4.36 5.07 3hrqB1 GLN 1587 HB2 0.08 -0.07 0.16 -0.04 2.15 2.27 3hrqB1 GLN 1587 HB3 0.10 0.04 0.05 -0.04 2.02 2.17 3hrqB1 GLN 1587 HG2 0.08 0.02 -0.02 -0.04 2.40 2.44 3hrqB1 GLN 1587 HG3 0.08 0.05 -0.08 -0.04 2.39 2.40 3hrqB1 GLN 1587 HE21 -0.06 0.05 -0.06 -0.04 6.97 6.86 3hrqB1 GLN 1587 HE22 -0.01 0.06 -0.26 -0.04 7.69 7.44 3hrqB1 VAL 1588 H -0.00 0.74 0.45 -0.55 8.24 8.88 3hrqB1 VAL 1588 HA 0.04 0.35 1.24 -0.75 4.13 5.01 3hrqB1 VAL 1588 HB -0.05 -0.06 0.11 -0.04 2.12 2.08 3hrqB1 VAL 1588 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 3hrqB1 VAL 1588 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.70 3hrqB1 TYR 1589 H 0.08 0.58 0.41 -0.55 8.29 8.81 3hrqB1 TYR 1589 HA -0.02 0.40 1.24 -0.75 4.56 5.44 3hrqB1 TYR 1589 HB2 0.05 -0.02 -0.04 -0.04 3.06 3.01 3hrqB1 TYR 1589 HB3 -0.02 -0.06 0.11 -0.04 2.98 2.97 3hrqB1 TYR 1589 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.07 3hrqB1 TYR 1589 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 3hrqB1 THR 1590 H -0.65 0.62 0.41 -0.55 8.28 8.11 3hrqB1 THR 1590 HA -0.43 0.16 0.75 -0.75 4.39 4.12 3hrqB1 THR 1590 HB -0.20 -0.04 -0.04 -0.04 4.32 4.00 3hrqB1 THR 1590 HG23 -0.19 -0.01 -0.14 -0.04 1.22 0.84 3hrqB1 LYS 1591 H -0.26 0.27 0.12 -0.55 8.42 7.99 3hrqB1 LYS 1591 HA -0.23 0.17 0.87 -0.75 4.32 4.38 3hrqB1 LYS 1591 HB2 -0.20 -0.04 -0.01 -0.04 1.87 1.59 3hrqB1 LYS 1591 HB3 -0.10 -0.03 0.23 -0.04 1.79 1.85 3hrqB1 LYS 1591 HG2 -0.08 0.03 -0.05 -0.04 1.46 1.32 3hrqB1 LYS 1591 HG3 -0.09 0.04 0.04 -0.04 1.46 1.41 3hrqB1 LYS 1591 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 3hrqB1 LYS 1591 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 3hrqB1 LYS 1591 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3hrqB1 LYS 1591 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 3hrqB1 MET 1592 H -0.17 0.58 0.14 -0.55 8.47 8.48 3hrqB1 MET 1592 HA -0.14 -0.02 0.49 -0.75 4.52 4.10 3hrqB1 MET 1592 HB2 -0.17 0.12 0.11 -0.04 2.15 2.17 3hrqB1 MET 1592 HB3 -0.18 0.02 -0.07 -0.04 2.03 1.76 3hrqB1 MET 1592 HG2 -0.16 -0.04 -0.04 -0.04 2.63 2.34 3hrqB1 MET 1592 HG3 -0.16 0.05 -0.07 -0.04 2.56 2.34 3hrqB1 MET 1592 HE3 -0.10 0.04 -0.29 -0.04 2.10 1.71 3hrqB1 GLY 1593 H -0.12 0.33 -0.10 -0.55 8.43 7.98 3hrqB1 GLY 1593 HA2 -0.08 0.02 0.21 -0.51 4.01 3.65 3hrqB1 GLY 1593 HA3 -0.09 0.01 0.35 -0.51 4.01 3.77 3hrqB1 GLN 1594 H -0.07 0.08 0.07 -0.55 8.47 8.01 3hrqB1 GLN 1594 HA -0.07 0.14 0.25 -0.75 4.36 3.93 3hrqB1 GLN 1594 HB2 -0.04 0.00 0.11 -0.04 2.15 2.19 3hrqB1 GLN 1594 HB3 -0.03 0.04 0.07 -0.04 2.02 2.07 3hrqB1 GLN 1594 HG2 -0.03 -0.04 0.08 -0.04 2.40 2.37 3hrqB1 GLN 1594 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 3hrqB1 GLN 1594 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 3hrqB1 GLN 1594 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 3hrqB1 ASN 1598 HA 0.00 -0.02 0.20 -0.75 4.76 4.18 3hrqB1 ASN 1598 HB2 -0.00 -0.18 0.21 -0.04 2.88 2.86 3hrqB1 ASN 1598 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 3hrqB1 ASN 1598 HD21 0.03 0.02 0.00 -0.04 7.03 7.04 3hrqB1 ASN 1598 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 3hrqB1 ASP 1599 H -0.01 0.08 0.11 -0.55 8.40 8.03 3hrqB1 ASP 1599 HA -0.01 0.23 0.85 -0.75 4.63 4.95 3hrqB1 ASP 1599 HB2 -0.06 0.12 0.28 -0.04 2.71 3.01 3hrqB1 ASP 1599 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.68 3hrqB1 LEU 1600 H 0.01 0.13 -0.20 -0.55 8.37 7.76 3hrqB1 LEU 1600 HA 0.00 0.32 1.16 -0.75 4.35 5.08 3hrqB1 LEU 1600 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 3hrqB1 LEU 1600 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 3hrqB1 LEU 1600 HG -0.08 -0.14 -0.13 -0.04 1.64 1.25 3hrqB1 LEU 1600 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 3hrqB1 LEU 1600 HD23 -0.42 0.04 -0.17 -0.04 0.89 0.29 3hrqB1 VAL 1601 H 0.04 0.63 0.36 -0.55 8.24 8.72 3hrqB1 VAL 1601 HA -0.03 0.17 0.81 -0.75 4.13 4.33 3hrqB1 VAL 1601 HB -0.16 0.07 -0.01 -0.04 2.12 1.98 3hrqB1 VAL 1601 HG13 -0.06 0.03 -0.21 -0.04 0.97 0.69 3hrqB1 VAL 1601 HG23 -0.16 -0.01 -0.08 -0.04 0.95 0.66 3hrqB1 HIS 1602 H -0.26 0.29 0.21 -0.55 8.41 8.10 3hrqB1 HIS 1602 HA -0.01 0.38 0.93 -0.75 4.63 5.18 3hrqB1 HIS 1602 HB2 0.04 -0.07 -0.06 -0.04 3.26 3.14 3hrqB1 HIS 1602 HB3 0.03 0.01 -0.28 -0.04 3.20 2.92 3hrqB1 HIS 1602 HD2 0.02 0.04 -0.12 -0.04 6.97 6.86 3hrqB1 HIS 1602 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.65 3hrqB1 GLY 1603 H 0.10 0.50 0.31 -0.55 8.43 8.79 3hrqB1 GLY 1603 HA2 0.05 0.07 0.51 -0.51 4.01 4.13 3hrqB1 GLY 1603 HA3 -0.06 0.14 0.40 -0.51 4.01 3.98 3hrqB1 ASP 1604 H -0.00 0.22 0.24 -0.55 8.40 8.31 3hrqB1 ASP 1604 HA -0.15 0.14 1.03 -0.75 4.63 4.89 3hrqB1 ASP 1604 HB2 0.12 -0.00 0.13 -0.04 2.71 2.92 3hrqB1 ASP 1604 HB3 -0.40 0.11 0.18 -0.04 2.70 2.56 3hrqB1 VAL 1605 H -0.42 0.53 0.39 -0.55 8.24 8.20 3hrqB1 VAL 1605 HA -0.14 0.35 1.08 -0.75 4.13 4.67 3hrqB1 VAL 1605 HB -0.02 -0.13 0.12 -0.04 2.12 2.05 3hrqB1 VAL 1605 HG13 -0.07 0.04 -0.16 -0.04 0.97 0.74 3hrqB1 VAL 1605 HG23 -0.19 0.00 -0.23 -0.04 0.95 0.50 3hrqB1 VAL 1606 H -0.02 0.63 0.39 -0.55 8.24 8.69 3hrqB1 VAL 1606 HA 0.21 0.22 1.21 -0.75 4.13 5.02 3hrqB1 VAL 1606 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 3hrqB1 VAL 1606 HG13 -0.36 0.03 0.04 -0.04 0.97 0.64 3hrqB1 VAL 1606 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 3hrqB1 VAL 1607 H 0.12 0.57 0.41 -0.55 8.24 8.80 3hrqB1 VAL 1607 HA 0.05 0.34 1.14 -0.75 4.13 4.91 3hrqB1 VAL 1607 HB 0.04 -0.19 0.18 -0.04 2.12 2.10 3hrqB1 VAL 1607 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 3hrqB1 VAL 1607 HG23 0.06 0.01 -0.21 -0.04 0.95 0.78 3hrqB1 LEU 1608 H 0.09 0.80 0.45 -0.55 8.37 9.17 3hrqB1 LEU 1608 HA 0.10 0.24 1.11 -0.75 4.35 5.04 3hrqB1 LEU 1608 HB2 0.08 -0.08 0.06 -0.04 1.64 1.66 3hrqB1 LEU 1608 HB3 0.07 0.12 -0.07 -0.04 1.64 1.72 3hrqB1 LEU 1608 HG 0.04 -0.06 -0.32 -0.04 1.64 1.26 3hrqB1 LEU 1608 HD13 0.09 0.00 -0.12 -0.04 0.93 0.87 3hrqB1 LEU 1608 HD23 0.07 0.02 -0.18 -0.04 0.89 0.76 3hrqB1 ASP 1609 H 0.10 0.68 0.03 -0.55 8.40 8.66 3hrqB1 ASP 1609 HA 0.03 0.14 0.84 -0.75 4.63 4.89 3hrqB1 ASP 1609 HB2 0.30 0.04 -0.02 -0.04 2.71 2.99 3hrqB1 ASP 1609 HB3 0.12 -0.01 0.15 -0.04 2.70 2.91 3hrqB1 GLY 1610 H 0.02 0.17 -0.04 -0.55 8.43 8.04 3hrqB1 GLY 1610 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 3hrqB1 GLY 1610 HA3 0.00 0.07 0.56 -0.51 4.01 4.13 3hrqB1 GLU 1611 H 0.02 0.19 0.26 -0.55 8.60 8.52 3hrqB1 GLU 1611 HA 0.03 0.17 0.72 -0.75 4.29 4.45 3hrqB1 GLU 1611 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3hrqB1 GLU 1611 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 3hrqB1 GLU 1611 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 3hrqB1 GLU 1611 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 3hrqB1 GLN 1612 H 0.04 0.40 -0.15 -0.55 8.47 8.22 3hrqB1 GLN 1612 HA 0.03 0.15 0.76 -0.75 4.36 4.54 3hrqB1 GLN 1612 HB2 0.06 0.03 0.12 -0.04 2.15 2.33 3hrqB1 GLN 1612 HB3 0.06 0.10 -0.06 -0.04 2.02 2.08 3hrqB1 GLN 1612 HG2 0.03 -0.09 0.05 -0.04 2.40 2.34 3hrqB1 GLN 1612 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 3hrqB1 GLN 1612 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 3hrqB1 GLN 1612 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.54 3hrqB1 ILE 1613 H 0.02 0.17 0.15 -0.55 8.25 8.03 3hrqB1 ILE 1613 HA 0.07 0.11 0.61 -0.75 4.18 4.22 3hrqB1 ILE 1613 HB -0.09 -0.00 0.11 -0.04 1.89 1.87 3hrqB1 ILE 1613 HG12 0.01 0.02 -0.02 -0.04 1.49 1.45 3hrqB1 ILE 1613 HG13 -0.06 -0.04 -0.27 -0.04 1.21 0.81 3hrqB1 ILE 1613 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 3hrqB1 ILE 1613 HD13 0.07 0.03 -0.12 -0.04 0.88 0.82 3hrqB1 VAL 1614 H 0.12 0.71 0.42 -0.55 8.24 8.94 3hrqB1 VAL 1614 HA 0.13 0.16 0.87 -0.75 4.13 4.54 3hrqB1 VAL 1614 HB 0.04 0.01 -0.16 -0.04 2.12 1.97 3hrqB1 VAL 1614 HG13 -0.16 0.00 -0.20 -0.04 0.97 0.57 3hrqB1 VAL 1614 HG23 0.22 0.02 -0.27 -0.04 0.95 0.88 3hrqB1 ALA 1615 H 0.14 0.37 0.38 -0.55 8.40 8.74 3hrqB1 ALA 1615 HA -0.18 0.15 0.71 -0.75 4.34 4.27 3hrqB1 ALA 1615 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 3hrqB1 PHE 1616 H -0.10 0.59 0.33 -0.55 8.34 8.61 3hrqB1 PHE 1616 HA 0.06 0.29 0.95 -0.75 4.62 5.16 3hrqB1 PHE 1616 HB2 0.18 0.01 -0.26 -0.04 3.15 3.04 3hrqB1 PHE 1616 HB3 0.12 -0.08 -0.01 -0.04 3.06 3.05 3hrqB1 PHE 1616 HD2 0.06 -0.05 -0.11 -0.04 7.28 7.14 3hrqB1 PHE 1616 HE2 0.09 -0.04 -0.11 -0.04 7.38 7.28 3hrqB1 PHE 1616 HZ 0.16 -0.02 -0.03 -0.04 7.32 7.38 3hrqB1 PHE 1617 H -0.31 0.72 0.41 -0.55 8.34 8.61 3hrqB1 PHE 1617 HA -0.14 0.29 1.07 -0.75 4.62 5.09 3hrqB1 PHE 1617 HB2 -0.34 -0.02 0.27 -0.04 3.15 3.02 3hrqB1 PHE 1617 HB3 -0.28 -0.02 0.04 -0.04 3.06 2.76 3hrqB1 PHE 1617 HD2 -0.62 0.04 -0.05 -0.04 7.28 6.61 3hrqB1 PHE 1617 HE2 -2.16 0.01 -0.10 -0.04 7.38 5.09 3hrqB1 PHE 1617 HZ -1.64 -0.03 -0.11 -0.04 7.32 5.50 3hrqB1 ARG 1618 H 0.09 0.76 0.30 -0.55 8.46 9.06 3hrqB1 ARG 1618 HA -0.06 0.11 0.98 -0.75 4.34 4.62 3hrqB1 ARG 1618 HB2 0.38 0.00 -0.06 -0.04 1.90 2.18 3hrqB1 ARG 1618 HB3 0.21 -0.03 0.10 -0.04 1.80 2.03 3hrqB1 ARG 1618 HG2 0.17 0.03 -0.13 -0.04 1.67 1.70 3hrqB1 ARG 1618 HG3 0.33 0.01 0.02 -0.04 1.67 1.99 3hrqB1 ARG 1618 HD2 0.26 -0.03 -0.06 -0.04 3.22 3.35 3hrqB1 ARG 1618 HD3 0.17 0.01 -0.08 -0.04 3.22 3.28 3hrqB1 GLY 1619 H 0.09 0.17 -0.02 -0.55 8.43 8.12 3hrqB1 GLY 1619 HA2 0.14 0.08 0.29 -0.51 4.01 4.00 3hrqB1 GLY 1619 HA3 0.10 0.03 0.46 -0.51 4.01 4.09 3hrqB1 LEU 1620 H 0.06 0.43 0.11 -0.55 8.37 8.42 3hrqB1 LEU 1620 HA 0.21 0.04 0.65 -0.75 4.35 4.50 3hrqB1 LEU 1620 HB2 -0.19 -0.10 0.07 -0.04 1.64 1.38 3hrqB1 LEU 1620 HB3 -0.08 0.05 0.10 -0.04 1.64 1.67 3hrqB1 LEU 1620 HG -0.06 0.08 -0.23 -0.04 1.64 1.38 3hrqB1 LEU 1620 HD13 -0.24 0.03 0.05 -0.04 0.93 0.73 3hrqB1 LEU 1620 HD23 -0.34 -0.01 -0.06 -0.04 0.89 0.43 3hrqB1 THR 1621 H 0.18 0.63 0.45 -0.55 8.28 8.99 3hrqB1 THR 1621 HA 0.11 0.36 1.23 -0.75 4.39 5.34 3hrqB1 THR 1621 HB 0.20 -0.09 -0.03 -0.04 4.32 4.35 3hrqB1 THR 1621 HG23 0.09 0.02 -0.17 -0.04 1.22 1.13 3hrqB1 LEU 1622 H 0.06 0.64 0.34 -0.55 8.37 8.86 3hrqB1 LEU 1622 HA 0.11 0.24 0.93 -0.75 4.35 4.88 3hrqB1 LEU 1622 HB2 0.00 -0.01 -0.04 -0.04 1.64 1.56 3hrqB1 LEU 1622 HB3 0.15 0.01 -0.14 -0.04 1.64 1.61 3hrqB1 LEU 1622 HG 0.05 -0.01 -0.29 -0.04 1.64 1.34 3hrqB1 LEU 1622 HD13 -0.03 -0.06 -0.49 -0.04 0.93 0.31 3hrqB1 LEU 1622 HD23 -0.03 -0.00 -0.30 -0.04 0.89 0.52 3hrqB1 ARG 1623 H 0.09 0.63 0.25 -0.55 8.46 8.87 3hrqB1 ARG 1623 HA -0.01 0.30 1.19 -0.75 4.34 5.07 3hrqB1 ARG 1623 HB2 -0.36 -0.06 -0.10 -0.04 1.90 1.33 3hrqB1 ARG 1623 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.76 3hrqB1 ARG 1623 HG2 -0.08 0.13 -0.35 -0.04 1.67 1.33 3hrqB1 ARG 1623 HG3 -0.13 0.02 -0.02 -0.04 1.67 1.49 3hrqB1 ARG 1623 HD2 -0.05 -0.02 -0.05 -0.04 3.22 3.07 3hrqB1 ARG 1623 HD3 -0.17 -0.05 -0.05 -0.04 3.22 2.90 3hrqB1 SER 1624 H -0.05 0.76 0.33 -0.55 8.46 8.95 3hrqB1 SER 1624 HA -0.55 0.14 0.62 -0.75 4.49 3.95 3hrqB1 SER 1624 HB2 -0.49 0.00 0.02 -0.04 3.95 3.44 3hrqB1 SER 1624 HB3 -0.16 -0.01 0.20 -0.04 3.93 3.92 3hrqB1 VAL 1625 H -0.20 0.66 0.41 -0.55 8.24 8.57 3hrqB1 VAL 1625 HA -0.08 0.18 0.90 -0.75 4.13 4.38 3hrqB1 VAL 1625 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 3hrqB1 VAL 1625 HG13 -0.04 0.02 -0.28 -0.04 0.97 0.63 3hrqB1 VAL 1625 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.78 3hrqB1 PRO 1626 HA -0.06 0.32 0.73 -0.51 4.44 4.92 3hrqB1 PRO 1626 HB2 -0.03 -0.24 0.16 -0.04 2.28 2.12 3hrqB1 PRO 1626 HB3 -0.04 0.07 0.20 -0.04 2.02 2.21 3hrqB1 PRO 1626 HG2 -0.03 0.04 0.12 -0.04 2.03 2.11 3hrqB1 PRO 1626 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 3hrqB1 PRO 1626 HD2 -0.04 0.08 0.22 -0.04 3.68 3.89 3hrqB1 PRO 1626 HD3 -0.06 0.21 0.22 -0.04 3.65 3.98 3hrqB1 ARG 1627 H -0.05 0.73 0.08 -0.55 8.46 8.67 3hrqB1 ARG 1627 HA -0.04 0.10 0.31 -0.75 4.34 3.95 3hrqB1 ARG 1627 HB2 -0.04 0.01 -0.45 -0.04 1.90 1.38 3hrqB1 ARG 1627 HB3 -0.03 0.08 -0.16 -0.04 1.80 1.66 3hrqB1 ARG 1627 HG2 -0.02 0.07 -0.04 -0.04 1.67 1.64 3hrqB1 ARG 1627 HG3 -0.02 -0.11 -0.24 -0.04 1.67 1.26 3hrqB1 ARG 1627 HD2 -0.03 -0.11 0.03 -0.04 3.22 3.06 3hrqB1 ARG 1627 HD3 -0.03 0.14 -0.02 -0.04 3.22 3.26 3hrqB1 GLY 1628 H -0.03 0.15 -0.02 -0.55 8.43 7.99 3hrqB1 GLY 1628 HA2 -0.02 0.12 0.45 -0.51 4.01 4.05 3hrqB1 GLY 1628 HA3 -0.02 0.06 0.30 -0.51 4.01 3.84 3hrqB1 ALA 1629 H -0.03 0.07 -0.22 -0.55 8.40 7.68 3hrqB1 ALA 1629 HA -0.02 0.03 0.38 -0.75 4.34 3.99 3hrqB1 ALA 1629 HB3 -0.02 0.04 0.08 -0.04 1.41 1.46 3hrqB1 LEU 1630 H -0.03 0.46 -0.43 -0.55 8.37 7.83 3hrqB1 LEU 1630 HA -0.02 -0.00 0.35 -0.75 4.35 3.93 3hrqB1 LEU 1630 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 3hrqB1 LEU 1630 HB3 -0.03 0.26 0.16 -0.04 1.64 1.99 3hrqB1 LEU 1630 HG -0.02 -0.00 -0.25 -0.04 1.64 1.33 3hrqB1 LEU 1630 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 3hrqB1 LEU 1630 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.76 3hrqB1 ARG 1631 H -0.02 0.45 -0.13 -0.55 8.46 8.21 3hrqB1 ARG 1631 HA -0.02 0.03 0.35 -0.75 4.34 3.95 3hrqB1 ARG 1631 HB2 -0.02 0.05 0.14 -0.04 1.90 2.03 3hrqB1 ARG 1631 HB3 -0.02 0.09 0.22 -0.04 1.80 2.06 3hrqB1 ARG 1631 HG2 -0.01 -0.01 -0.23 -0.04 1.67 1.38 3hrqB1 ARG 1631 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 3hrqB1 ARG 1631 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 3hrqB1 ARG 1631 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3hrqB1 VAL 1632 H -0.01 0.59 -0.06 -0.55 8.24 8.20 3hrqB1 VAL 1632 HA -0.01 -0.00 0.34 -0.75 4.13 3.70 3hrqB1 VAL 1632 HB -0.01 0.08 0.12 -0.04 2.12 2.27 3hrqB1 VAL 1632 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3hrqB1 VAL 1632 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 3hrqB1 VAL 1633 H -0.01 0.56 -0.23 -0.55 8.24 8.02 3hrqB1 VAL 1633 HA -0.01 -0.02 0.43 -0.75 4.13 3.78 3hrqB1 VAL 1633 HB -0.01 0.12 0.17 -0.04 2.12 2.36 3hrqB1 VAL 1633 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 3hrqB1 VAL 1633 HG23 -0.01 0.08 0.06 -0.04 0.95 1.04 3hrqB1 LEU 1634 H -0.01 0.59 -0.02 -0.55 8.37 8.39 3hrqB1 LEU 1634 HA -0.01 -0.02 0.40 -0.75 4.35 3.97 3hrqB1 LEU 1634 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 3hrqB1 LEU 1634 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 3hrqB1 LEU 1634 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 3hrqB1 LEU 1634 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.81 3hrqB1 LEU 1634 HD23 -0.01 0.04 0.00 -0.04 0.89 0.89 3hrqB1 GLN 1635 H -0.01 0.60 -0.14 -0.55 8.47 8.37 3hrqB1 GLN 1635 HA -0.01 0.03 0.42 -0.75 4.36 4.04 3hrqB1 GLN 1635 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 3hrqB1 GLN 1635 HB3 -0.01 -0.09 0.05 -0.04 2.02 1.93 3hrqB1 GLN 1635 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 3hrqB1 GLN 1635 HG3 -0.01 0.41 0.07 -0.04 2.39 2.81 3hrqB1 GLN 1635 HE21 -0.01 -0.08 -0.02 -0.04 6.97 6.82 3hrqB1 GLN 1635 HE22 -0.01 0.06 0.00 -0.04 7.69 7.70 3hrqB1 THR 1636 H -0.00 0.31 -0.57 -0.55 8.28 7.46 3hrqB1 THR 1636 HA -0.00 0.03 0.38 -0.75 4.39 4.05 3hrqB1 THR 1636 HB -0.00 0.19 0.17 -0.04 4.32 4.65 3hrqB1 THR 1636 HG23 -0.00 -0.05 0.05 -0.04 1.22 1.18