============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 2 0.900 19.631 66.241 59.282 -99.200 -91.000 TRP 11 1.040 22.297 64.555 75.763 -99.200 -91.000 TRP6 11 1.020 23.710 65.003 77.605 -99.200 -91.000 PHE 17 1.000 15.709 52.727 82.724 -99.200 -91.000 PHE 30 1.000 19.452 32.619 74.988 -99.200 -91.000 HIS 31 0.900 11.452 33.101 78.705 -99.200 -91.000 PHE 32 1.000 12.947 41.475 79.320 -99.200 -91.000 PHE 37 1.000 8.753 45.493 81.247 -99.200 -91.000 TRP 41 1.040 10.966 49.131 74.689 -99.200 -91.000 TRP6 41 1.020 9.520 49.641 72.884 -99.200 -91.000 PHE 45 1.000 22.094 49.198 72.807 -99.200 -91.000 TYR 47 0.840 20.870 45.608 83.403 -99.200 -91.000 HIS 50 0.900 26.404 51.176 81.358 -99.200 -91.000 PHE 58 1.000 30.693 51.697 73.752 -99.200 -91.000 PHE 66 1.000 25.445 55.025 68.367 -99.200 -91.000 TYR 74 0.840 15.929 51.773 64.198 -99.200 -91.000 TYR 79 0.840 9.397 42.615 61.838 -99.200 -91.000 HIS 80 0.900 10.987 45.814 58.330 -99.200 -91.000 TRP 82 1.040 13.274 52.764 70.253 -99.200 -91.000 TRP6 82 1.020 15.642 52.752 70.198 -99.200 -91.000 HIS 84 0.900 13.439 43.988 64.099 -99.200 -91.000 HIS 90 0.900 16.541 40.159 75.647 -99.200 -91.000 TYR 93 0.840 22.481 41.364 78.242 -99.200 -91.000 HIS 100 0.900 31.680 37.363 79.724 -99.200 -91.000 PHE 103 1.000 30.568 35.257 70.108 -99.200 -91.000 HIS 118 0.900 18.341 45.007 62.924 -99.200 -91.000 HIS 122 0.900 13.283 48.299 56.343 -99.200 -91.000 PHE 125 1.000 7.814 50.262 50.120 -99.200 -91.000 HIS 133 0.900 19.763 54.197 53.562 -99.200 -91.000 HIS 134 0.900 18.800 49.090 57.006 -99.200 -91.000 PHE 135 1.000 29.130 50.303 57.637 -99.200 -91.000 HIS 147 0.900 25.649 62.068 68.238 -99.200 -91.000 PHE 150 1.000 32.304 51.666 68.414 -99.200 -91.000 TYR 158 0.840 36.337 54.410 64.146 -99.200 -91.000 TYR 177 0.840 18.828 31.504 57.414 -99.200 -91.000 PHE 178 1.000 16.617 31.410 53.079 -99.200 -91.000 TYR 188 0.840 28.194 20.855 64.541 -99.200 -91.000 HIS 200 0.900 35.990 28.427 58.914 -99.200 -91.000 TRP 221 1.040 0.218 30.782 71.984 -99.200 -91.000 TRP6 221 1.020 0.763 30.969 69.687 -99.200 -91.000 TYR 232 0.840 1.524 36.432 56.015 -99.200 -91.000 PHE 235 1.000 5.469 38.084 51.065 -99.200 -91.000 TRP 236 1.040 -0.312 41.574 54.105 -99.200 -91.000 TRP6 236 1.020 -0.662 41.157 56.405 -99.200 -91.000 PHE 268 1.000 9.951 33.348 59.017 -99.200 -91.000 TYR 269 0.840 7.491 29.845 64.175 -99.200 -91.000 TYR 277 0.840 15.981 31.001 66.299 -99.200 -91.000 TRP 301 1.040 2.757 30.190 65.048 -99.200 -91.000 TRP6 301 1.020 1.103 31.876 64.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ouqB1 SER 446 HA 0.03 -0.06 0.11 -0.75 4.49 3.82 2ouqB1 SER 446 HB2 0.05 -0.12 0.14 -0.04 3.95 3.98 2ouqB1 SER 446 HB3 0.04 -0.02 0.04 -0.04 3.93 3.96 2ouqB1 HIS 447 H 0.09 0.15 0.09 -0.55 8.41 8.19 2ouqB1 HIS 447 HA -0.03 0.20 0.98 -0.75 4.63 5.03 2ouqB1 HIS 447 HB2 -0.02 0.01 -0.09 -0.04 3.26 3.12 2ouqB1 HIS 447 HB3 -0.02 -0.04 0.05 -0.04 3.20 3.15 2ouqB1 HIS 447 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2ouqB1 HIS 447 HE1 -0.03 -0.08 -0.23 -0.04 7.75 7.36 2ouqB1 MET 448 H -0.56 0.19 0.09 -0.55 8.47 7.64 2ouqB1 MET 448 HA -0.17 0.15 0.90 -0.75 4.52 4.65 2ouqB1 MET 448 HB2 -0.28 -0.03 0.01 -0.04 2.15 1.81 2ouqB1 MET 448 HB3 -0.21 0.10 -0.05 -0.04 2.03 1.84 2ouqB1 MET 448 HG2 -0.16 -0.02 -0.22 -0.04 2.63 2.19 2ouqB1 MET 448 HG3 -0.16 -0.01 -0.18 -0.04 2.56 2.17 2ouqB1 MET 448 HE3 -0.15 0.08 -0.00 -0.04 2.10 1.99 2ouqB1 SER 449 H -0.08 0.16 0.11 -0.55 8.46 8.09 2ouqB1 SER 449 HA 0.05 0.01 0.49 -0.75 4.49 4.28 2ouqB1 SER 449 HB2 -0.03 0.11 -0.05 -0.04 3.95 3.94 2ouqB1 SER 449 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2ouqB1 ILE 450 H 0.01 0.13 0.20 -0.55 8.25 8.05 2ouqB1 ILE 450 HA -0.01 0.20 0.93 -0.75 4.18 4.55 2ouqB1 ILE 450 HB 0.09 -0.01 0.10 -0.04 1.89 2.03 2ouqB1 ILE 450 HG12 0.03 -0.05 0.06 -0.04 1.49 1.48 2ouqB1 ILE 450 HG13 0.05 0.04 -0.20 -0.04 1.21 1.07 2ouqB1 ILE 450 HG23 -0.14 0.03 -0.17 -0.04 0.93 0.60 2ouqB1 ILE 450 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.85 2ouqB1 CYS 451 H 0.10 0.14 0.10 -0.55 8.50 8.29 2ouqB1 CYS 451 HA 0.03 0.13 0.57 -0.75 4.58 4.55 2ouqB1 CYS 451 HB2 0.09 -0.13 0.10 -0.04 2.97 2.99 2ouqB1 CYS 451 HB3 0.03 0.06 -0.33 -0.04 2.97 2.69 2ouqB1 THR 452 H 0.05 0.06 0.18 -0.55 8.28 8.02 2ouqB1 THR 452 HA 0.09 0.25 0.67 -0.75 4.39 4.64 2ouqB1 THR 452 HB -0.00 -0.04 0.17 -0.04 4.32 4.40 2ouqB1 THR 452 HG23 0.01 0.06 0.04 -0.04 1.22 1.28 2ouqB1 SER 453 H 0.03 0.20 0.15 -0.55 8.46 8.30 2ouqB1 SER 453 HA -0.23 0.14 0.40 -0.75 4.49 4.04 2ouqB1 SER 453 HB2 -0.10 -0.04 0.13 -0.04 3.95 3.90 2ouqB1 SER 453 HB3 -0.26 0.05 0.01 -0.04 3.93 3.69 2ouqB1 GLU 454 H -0.15 0.10 -0.07 -0.55 8.60 7.93 2ouqB1 GLU 454 HA -0.25 0.10 0.33 -0.75 4.29 3.71 2ouqB1 GLU 454 HB2 -0.09 -0.01 0.01 -0.04 2.09 1.96 2ouqB1 GLU 454 HB3 -0.10 0.07 0.02 -0.04 1.99 1.94 2ouqB1 GLU 454 HG2 -0.11 0.05 0.03 -0.04 2.34 2.28 2ouqB1 GLU 454 HG3 -0.09 -0.11 0.09 -0.04 2.34 2.19 2ouqB1 GLU 455 H -0.10 0.02 -0.46 -0.55 8.60 7.51 2ouqB1 GLU 455 HA -0.05 0.08 0.40 -0.75 4.29 3.97 2ouqB1 GLU 455 HB2 0.04 0.11 0.18 -0.04 2.09 2.38 2ouqB1 GLU 455 HB3 0.01 0.07 0.02 -0.04 1.99 2.06 2ouqB1 GLU 455 HG2 -0.04 0.06 0.03 -0.04 2.34 2.35 2ouqB1 GLU 455 HG3 -0.03 -0.11 0.06 -0.04 2.34 2.22 2ouqB1 TRP 456 H 0.11 0.38 -0.02 -0.55 7.97 7.89 2ouqB1 TRP 456 HA 0.00 0.08 0.34 -0.75 4.62 4.29 2ouqB1 TRP 456 HB2 -0.00 -0.04 -0.15 -0.04 3.23 3.00 2ouqB1 TRP 456 HB3 -0.02 0.04 -0.09 -0.04 3.23 3.11 2ouqB1 TRP 456 HD1 -0.01 0.10 -0.14 -0.04 7.22 7.12 2ouqB1 TRP 456 HE1 0.00 -0.06 -0.08 -0.04 10.20 10.02 2ouqB1 TRP 456 HE3 0.02 -0.04 -0.30 -0.04 7.59 7.23 2ouqB1 TRP 456 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.36 2ouqB1 TRP 456 HZ3 0.02 -0.03 -0.05 -0.04 7.13 7.03 2ouqB1 TRP 456 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 2ouqB1 GLN 457 H -0.75 0.50 -0.33 -0.55 8.47 7.34 2ouqB1 GLN 457 HA -0.21 0.02 0.41 -0.75 4.36 3.82 2ouqB1 GLN 457 HB2 -0.45 0.05 0.07 -0.04 2.15 1.78 2ouqB1 GLN 457 HB3 -0.34 -0.04 -0.01 -0.04 2.02 1.60 2ouqB1 GLN 457 HG2 -1.81 -0.06 -0.02 -0.04 2.40 0.47 2ouqB1 GLN 457 HG3 -1.73 0.38 0.06 -0.04 2.39 1.06 2ouqB1 GLN 457 HE21 -0.25 -0.01 -0.09 -0.04 6.97 6.57 2ouqB1 GLN 457 HE22 -0.51 -0.12 -0.35 -0.04 7.69 6.67 2ouqB1 GLY 458 H -0.13 0.57 -0.11 -0.55 8.43 8.22 2ouqB1 GLY 458 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 2ouqB1 GLY 458 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 2ouqB1 LEU 459 H 0.07 0.40 -0.23 -0.55 8.37 8.06 2ouqB1 LEU 459 HA 0.12 0.01 0.40 -0.75 4.35 4.13 2ouqB1 LEU 459 HB2 0.10 -0.00 0.07 -0.04 1.64 1.76 2ouqB1 LEU 459 HB3 0.17 0.11 0.12 -0.04 1.64 2.00 2ouqB1 LEU 459 HG 0.15 0.02 -0.21 -0.04 1.64 1.56 2ouqB1 LEU 459 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.79 2ouqB1 LEU 459 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 2ouqB1 MET 460 H 0.16 0.44 -0.21 -0.55 8.47 8.30 2ouqB1 MET 460 HA 0.18 0.00 0.38 -0.75 4.52 4.33 2ouqB1 MET 460 HB2 0.15 0.19 0.14 -0.04 2.15 2.58 2ouqB1 MET 460 HB3 0.16 -0.06 0.00 -0.04 2.03 2.08 2ouqB1 MET 460 HG2 0.23 -0.07 -0.07 -0.04 2.63 2.68 2ouqB1 MET 460 HG3 0.37 0.19 0.04 -0.04 2.56 3.11 2ouqB1 MET 460 HE3 0.18 -0.02 -0.02 -0.04 2.10 2.20 2ouqB1 GLN 461 H 0.11 0.30 -0.55 -0.55 8.47 7.78 2ouqB1 GLN 461 HA 0.08 0.11 0.69 -0.75 4.36 4.47 2ouqB1 GLN 461 HB2 0.05 0.11 0.09 -0.04 2.15 2.36 2ouqB1 GLN 461 HB3 0.04 -0.08 0.14 -0.04 2.02 2.07 2ouqB1 GLN 461 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.33 2ouqB1 GLN 461 HG3 0.04 0.04 -0.08 -0.04 2.39 2.35 2ouqB1 GLN 461 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2ouqB1 GLN 461 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2ouqB1 PHE 462 H 0.25 0.45 -0.35 -0.55 8.34 8.14 2ouqB1 PHE 462 HA 0.03 0.04 0.63 -0.75 4.62 4.56 2ouqB1 PHE 462 HB2 0.05 0.01 0.09 -0.04 3.15 3.26 2ouqB1 PHE 462 HB3 0.07 0.13 0.14 -0.04 3.06 3.36 2ouqB1 PHE 462 HD2 0.05 0.04 -0.13 -0.04 7.28 7.20 2ouqB1 PHE 462 HE2 0.01 -0.02 -0.20 -0.04 7.38 7.14 2ouqB1 PHE 462 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.13 2ouqB1 THR 463 H -0.84 0.21 0.14 -0.55 8.28 7.23 2ouqB1 THR 463 HA -0.21 0.15 0.80 -0.75 4.39 4.37 2ouqB1 THR 463 HB -0.23 -0.04 0.05 -0.04 4.32 4.06 2ouqB1 THR 463 HG23 -0.13 0.00 -0.18 -0.04 1.22 0.87 2ouqB1 LEU 464 H -0.20 0.15 0.04 -0.55 8.37 7.82 2ouqB1 LEU 464 HA -0.27 0.07 0.40 -0.75 4.35 3.80 2ouqB1 LEU 464 HB2 -0.18 0.03 0.03 -0.04 1.64 1.48 2ouqB1 LEU 464 HB3 -0.43 -0.03 0.02 -0.04 1.64 1.16 2ouqB1 LEU 464 HG -0.31 0.11 -0.20 -0.04 1.64 1.20 2ouqB1 LEU 464 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 2ouqB1 LEU 464 HD23 -1.03 -0.00 -0.18 -0.04 0.89 -0.36 2ouqB1 PRO 465 HA -0.12 0.06 0.46 -0.51 4.44 4.33 2ouqB1 PRO 465 HB2 -0.08 -0.07 0.06 -0.04 2.28 2.14 2ouqB1 PRO 465 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 2ouqB1 PRO 465 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2ouqB1 PRO 465 HG3 -0.07 0.12 0.11 -0.04 2.03 2.13 2ouqB1 PRO 465 HD2 -0.09 0.05 0.17 -0.04 3.68 3.77 2ouqB1 PRO 465 HD3 -0.12 0.21 0.25 -0.04 3.65 3.95 2ouqB1 VAL 466 H -0.08 0.18 0.19 -0.55 8.24 7.98 2ouqB1 VAL 466 HA -0.10 0.13 0.35 -0.75 4.13 3.77 2ouqB1 VAL 466 HB -0.05 0.06 0.15 -0.04 2.12 2.25 2ouqB1 VAL 466 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.88 2ouqB1 VAL 466 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 2ouqB1 ARG 467 H -0.05 0.08 -0.27 -0.55 8.46 7.66 2ouqB1 ARG 467 HA -0.03 0.08 0.32 -0.75 4.34 3.96 2ouqB1 ARG 467 HB2 0.00 0.03 0.10 -0.04 1.90 2.00 2ouqB1 ARG 467 HB3 -0.01 -0.00 0.08 -0.04 1.80 1.82 2ouqB1 ARG 467 HG2 -0.02 -0.08 -0.06 -0.04 1.67 1.46 2ouqB1 ARG 467 HG3 -0.02 0.06 -0.23 -0.04 1.67 1.44 2ouqB1 ARG 467 HD2 0.05 0.02 -0.02 -0.04 3.22 3.22 2ouqB1 ARG 467 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 2ouqB1 LEU 468 H -0.14 0.51 -0.59 -0.55 8.37 7.60 2ouqB1 LEU 468 HA -0.16 0.13 0.91 -0.75 4.35 4.48 2ouqB1 LEU 468 HB2 -0.28 0.16 -0.02 -0.04 1.64 1.46 2ouqB1 LEU 468 HB3 -0.39 -0.04 0.08 -0.04 1.64 1.25 2ouqB1 LEU 468 HG -0.16 -0.09 -0.19 -0.04 1.64 1.16 2ouqB1 LEU 468 HD13 -0.57 0.01 -0.04 -0.04 0.93 0.30 2ouqB1 LEU 468 HD23 -0.09 0.03 -0.09 -0.04 0.89 0.70 2ouqB1 CYS 469 H -0.14 0.56 -0.07 -0.55 8.50 8.31 2ouqB1 CYS 469 HA -0.20 0.09 0.30 -0.75 4.58 4.02 2ouqB1 CYS 469 HB2 -0.05 0.06 0.11 -0.04 2.97 3.04 2ouqB1 CYS 469 HB3 0.00 0.01 0.03 -0.04 2.97 2.97 2ouqB1 LYS 470 H -0.09 0.05 -0.28 -0.55 8.42 7.55 2ouqB1 LYS 470 HA -0.04 0.25 0.83 -0.75 4.32 4.61 2ouqB1 LYS 470 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 2ouqB1 LYS 470 HB3 -0.02 0.03 0.00 -0.04 1.79 1.76 2ouqB1 LYS 470 HG2 -0.02 -0.05 -0.11 -0.04 1.46 1.24 2ouqB1 LYS 470 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.38 2ouqB1 LYS 470 HD2 -0.01 0.13 -0.19 -0.04 1.69 1.58 2ouqB1 LYS 470 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.54 2ouqB1 LYS 470 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2ouqB1 LYS 470 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2ouqB1 GLU 471 H -0.13 0.02 -0.13 -0.55 8.60 7.81 2ouqB1 GLU 471 HA -0.07 0.04 0.36 -0.75 4.29 3.86 2ouqB1 GLU 471 HB2 -0.33 0.06 0.16 -0.04 2.09 1.94 2ouqB1 GLU 471 HB3 -0.03 -0.00 0.01 -0.04 1.99 1.93 2ouqB1 GLU 471 HG2 -0.04 -0.08 0.12 -0.04 2.34 2.30 2ouqB1 GLU 471 HG3 -0.03 0.12 0.18 -0.04 2.34 2.56 2ouqB1 ILE 472 H -0.48 0.56 -0.13 -0.55 8.25 7.65 2ouqB1 ILE 472 HA -1.24 0.01 0.26 -0.75 4.18 2.46 2ouqB1 ILE 472 HB -0.62 0.01 0.03 -0.04 1.89 1.27 2ouqB1 ILE 472 HG12 0.08 0.06 -0.08 -0.04 1.49 1.51 2ouqB1 ILE 472 HG13 -0.27 -0.04 -0.00 -0.04 1.21 0.86 2ouqB1 ILE 472 HG23 -0.00 -0.00 -0.26 -0.04 0.93 0.63 2ouqB1 ILE 472 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.72 2ouqB1 GLU 473 H -0.10 0.19 -0.76 -0.55 8.60 7.39 2ouqB1 GLU 473 HA 0.02 0.09 0.46 -0.75 4.29 4.11 2ouqB1 GLU 473 HB2 -0.05 0.11 0.05 -0.04 2.09 2.15 2ouqB1 GLU 473 HB3 -0.09 -0.04 0.05 -0.04 1.99 1.86 2ouqB1 GLU 473 HG2 0.03 0.10 0.01 -0.04 2.34 2.45 2ouqB1 GLU 473 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 2ouqB1 LEU 474 H -0.08 0.43 -0.23 -0.55 8.37 7.94 2ouqB1 LEU 474 HA -0.06 0.02 0.52 -0.75 4.35 4.07 2ouqB1 LEU 474 HB2 -0.20 0.14 0.11 -0.04 1.64 1.65 2ouqB1 LEU 474 HB3 -0.36 -0.17 0.03 -0.04 1.64 1.10 2ouqB1 LEU 474 HG -0.05 0.18 0.05 -0.04 1.64 1.78 2ouqB1 LEU 474 HD13 0.00 -0.04 -0.00 -0.04 0.93 0.85 2ouqB1 LEU 474 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 2ouqB1 PHE 475 H 0.19 0.10 0.16 -0.55 8.34 8.24 2ouqB1 PHE 475 HA 0.08 0.16 0.39 -0.75 4.62 4.49 2ouqB1 PHE 475 HB2 0.08 -0.09 0.09 -0.04 3.15 3.18 2ouqB1 PHE 475 HB3 0.06 0.05 -0.08 -0.04 3.06 3.05 2ouqB1 PHE 475 HD2 0.01 -0.03 0.05 -0.04 7.28 7.28 2ouqB1 PHE 475 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.33 2ouqB1 PHE 475 HZ -0.02 0.03 -0.18 -0.04 7.32 7.12 2ouqB1 HIS 476 H 0.10 -0.01 -0.18 -0.55 8.41 7.77 2ouqB1 HIS 476 HA 0.17 0.28 0.48 -0.75 4.63 4.80 2ouqB1 HIS 476 HB2 0.10 -0.17 0.18 -0.04 3.26 3.33 2ouqB1 HIS 476 HB3 0.12 0.10 0.07 -0.04 3.20 3.45 2ouqB1 HIS 476 HD2 0.12 -0.08 -0.17 -0.04 6.97 6.80 2ouqB1 HIS 476 HE1 0.10 0.01 -0.02 -0.04 7.75 7.79 2ouqB1 PHE 477 H 0.18 0.41 -0.75 -0.55 8.34 7.63 2ouqB1 PHE 477 HA -0.06 -0.11 0.28 -0.75 4.62 3.97 2ouqB1 PHE 477 HB2 -0.08 0.25 -0.01 -0.04 3.15 3.27 2ouqB1 PHE 477 HB3 -0.40 0.12 -0.04 -0.04 3.06 2.70 2ouqB1 PHE 477 HD2 -0.49 0.02 -0.15 -0.04 7.28 6.62 2ouqB1 PHE 477 HE2 -0.11 -0.04 -0.13 -0.04 7.38 7.07 2ouqB1 PHE 477 HZ -0.34 -0.05 -0.12 -0.04 7.32 6.77 2ouqB1 ASP 478 H -0.39 0.12 0.13 -0.55 8.40 7.71 2ouqB1 ASP 478 HA -0.32 0.20 0.87 -0.75 4.63 4.62 2ouqB1 ASP 478 HB2 -0.07 0.09 0.05 -0.04 2.71 2.74 2ouqB1 ASP 478 HB3 -0.10 -0.02 0.17 -0.04 2.70 2.71 2ouqB1 ILE 479 H -0.42 0.26 0.05 -0.55 8.25 7.59 2ouqB1 ILE 479 HA -0.13 0.13 0.42 -0.75 4.18 3.84 2ouqB1 ILE 479 HB 0.05 -0.03 -0.03 -0.04 1.89 1.84 2ouqB1 ILE 479 HG12 -0.41 -0.00 0.01 -0.04 1.49 1.05 2ouqB1 ILE 479 HG13 -0.43 -0.01 -0.40 -0.04 1.21 0.33 2ouqB1 ILE 479 HG23 -0.23 0.04 -0.12 -0.04 0.93 0.57 2ouqB1 ILE 479 HD13 -1.17 0.03 -0.11 -0.04 0.88 -0.41 2ouqB1 GLY 480 H -0.10 0.04 -0.30 -0.55 8.43 7.52 2ouqB1 GLY 480 HA2 0.21 0.02 0.26 -0.51 4.01 3.98 2ouqB1 GLY 480 HA3 0.00 0.07 0.22 -0.51 4.01 3.80 2ouqB1 PRO 481 HA -0.26 0.08 0.49 -0.51 4.44 4.24 2ouqB1 PRO 481 HB2 -1.61 0.03 -0.04 -0.04 2.28 0.61 2ouqB1 PRO 481 HB3 -0.46 0.01 0.10 -0.04 2.02 1.63 2ouqB1 PRO 481 HG2 -0.24 0.05 -0.00 -0.04 2.03 1.80 2ouqB1 PRO 481 HG3 -0.19 0.02 -0.01 -0.04 2.03 1.80 2ouqB1 PRO 481 HD2 -0.18 0.28 -0.24 -0.04 3.68 3.49 2ouqB1 PRO 481 HD3 -0.11 -0.01 -0.08 -0.04 3.65 3.41 2ouqB1 PHE 482 H 0.13 0.73 -0.37 -0.55 8.34 8.28 2ouqB1 PHE 482 HA -0.04 0.19 1.02 -0.75 4.62 5.03 2ouqB1 PHE 482 HB2 0.18 0.03 0.12 -0.04 3.15 3.44 2ouqB1 PHE 482 HB3 0.08 -0.06 0.10 -0.04 3.06 3.13 2ouqB1 PHE 482 HD2 0.09 0.06 -0.05 -0.04 7.28 7.33 2ouqB1 PHE 482 HE2 0.04 0.10 -0.03 -0.04 7.38 7.44 2ouqB1 PHE 482 HZ 0.12 -0.01 -0.05 -0.04 7.32 7.34 2ouqB1 GLU 483 H -0.34 0.29 -0.11 -0.55 8.60 7.89 2ouqB1 GLU 483 HA -3.19 0.06 0.30 -0.75 4.29 0.70 2ouqB1 GLU 483 HB2 -0.85 0.11 0.10 -0.04 2.09 1.41 2ouqB1 GLU 483 HB3 -0.50 -0.02 0.09 -0.04 1.99 1.52 2ouqB1 GLU 483 HG2 -0.54 0.01 -0.27 -0.04 2.34 1.49 2ouqB1 GLU 483 HG3 -1.53 -0.03 0.01 -0.04 2.34 0.75 2ouqB1 ASN 484 H -0.28 0.13 -0.15 -0.55 8.53 7.69 2ouqB1 ASN 484 HA -0.19 0.10 0.47 -0.75 4.76 4.39 2ouqB1 ASN 484 HB2 -0.05 0.03 0.07 -0.04 2.88 2.89 2ouqB1 ASN 484 HB3 -0.11 -0.00 0.08 -0.04 2.79 2.72 2ouqB1 ASN 484 HD21 0.10 0.01 -0.08 -0.04 7.03 7.02 2ouqB1 ASN 484 HD22 0.05 0.01 -0.09 -0.04 7.74 7.67 2ouqB1 MET 485 H -0.15 0.36 -0.43 -0.55 8.47 7.70 2ouqB1 MET 485 HA -0.38 0.10 0.61 -0.75 4.52 4.10 2ouqB1 MET 485 HB2 0.19 0.25 0.10 -0.04 2.15 2.65 2ouqB1 MET 485 HB3 0.11 -0.08 0.04 -0.04 2.03 2.06 2ouqB1 MET 485 HG2 0.42 0.02 -0.06 -0.04 2.63 2.97 2ouqB1 MET 485 HG3 0.19 -0.07 -0.05 -0.04 2.56 2.59 2ouqB1 MET 485 HE3 0.26 -0.00 -0.00 -0.04 2.10 2.32 2ouqB1 TRP 486 H -0.14 0.38 -0.22 -0.55 7.97 7.44 2ouqB1 TRP 486 HA -0.04 0.00 0.29 -0.75 4.62 4.12 2ouqB1 TRP 486 HB2 0.17 0.11 0.09 -0.04 3.23 3.56 2ouqB1 TRP 486 HB3 -0.29 -0.04 -0.04 -0.04 3.23 2.83 2ouqB1 TRP 486 HD1 0.02 -0.04 -0.16 -0.04 7.22 7.00 2ouqB1 TRP 486 HE1 0.01 0.34 -0.38 -0.04 10.20 10.13 2ouqB1 TRP 486 HE3 0.01 0.02 -0.08 -0.04 7.59 7.50 2ouqB1 TRP 486 HZ2 -0.05 0.09 -0.06 -0.04 7.44 7.38 2ouqB1 TRP 486 HZ3 0.12 -0.06 -0.02 -0.04 7.13 7.13 2ouqB1 TRP 486 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.16 2ouqB1 PRO 487 HA 0.40 0.07 0.41 -0.51 4.44 4.80 2ouqB1 PRO 487 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 2ouqB1 PRO 487 HB3 0.23 0.02 0.00 -0.04 2.02 2.23 2ouqB1 PRO 487 HG2 0.14 0.06 0.01 -0.04 2.03 2.20 2ouqB1 PRO 487 HG3 0.61 0.03 -0.00 -0.04 2.03 2.63 2ouqB1 PRO 487 HD2 0.05 0.24 -0.16 -0.04 3.68 3.78 2ouqB1 PRO 487 HD3 0.45 0.14 0.04 -0.04 3.65 4.23 2ouqB1 GLY 488 H -0.30 0.22 -0.34 -0.55 8.43 7.47 2ouqB1 GLY 488 HA2 -0.05 0.06 0.37 -0.51 4.01 3.89 2ouqB1 GLY 488 HA3 -1.25 0.05 0.24 -0.51 4.01 2.54 2ouqB1 ILE 489 H 0.00 0.58 -0.21 -0.55 8.25 8.07 2ouqB1 ILE 489 HA 0.14 -0.01 0.42 -0.75 4.18 3.97 2ouqB1 ILE 489 HB 0.15 0.13 0.09 -0.04 1.89 2.23 2ouqB1 ILE 489 HG12 0.09 -0.06 -0.05 -0.04 1.49 1.43 2ouqB1 ILE 489 HG13 0.12 0.20 -0.13 -0.04 1.21 1.35 2ouqB1 ILE 489 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.84 2ouqB1 ILE 489 HD13 0.30 -0.02 -0.13 -0.04 0.88 1.00 2ouqB1 PHE 490 H 0.22 0.49 -0.15 -0.55 8.34 8.35 2ouqB1 PHE 490 HA -0.03 0.05 0.40 -0.75 4.62 4.29 2ouqB1 PHE 490 HB2 -0.02 0.01 0.08 -0.04 3.15 3.17 2ouqB1 PHE 490 HB3 0.08 0.11 0.09 -0.04 3.06 3.30 2ouqB1 PHE 490 HD2 0.03 0.00 -0.12 -0.04 7.28 7.16 2ouqB1 PHE 490 HE2 0.08 0.06 -0.07 -0.04 7.38 7.41 2ouqB1 PHE 490 HZ 0.11 -0.01 -0.35 -0.04 7.32 7.03 2ouqB1 VAL 491 H 0.14 0.43 -0.23 -0.55 8.24 8.04 2ouqB1 VAL 491 HA -0.13 0.01 0.36 -0.75 4.13 3.61 2ouqB1 VAL 491 HB 0.09 0.14 0.13 -0.04 2.12 2.44 2ouqB1 VAL 491 HG13 -0.27 -0.01 -0.12 -0.04 0.97 0.53 2ouqB1 VAL 491 HG23 0.13 0.07 -0.03 -0.04 0.95 1.08 2ouqB1 TYR 492 H 0.13 0.58 -0.18 -0.55 8.29 8.27 2ouqB1 TYR 492 HA -0.03 -0.01 0.36 -0.75 4.56 4.11 2ouqB1 TYR 492 HB2 0.07 0.01 0.12 -0.04 3.06 3.22 2ouqB1 TYR 492 HB3 -0.06 0.17 0.16 -0.04 2.98 3.20 2ouqB1 TYR 492 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.97 2ouqB1 TYR 492 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 2ouqB1 MET 493 H -0.18 0.52 -0.24 -0.55 8.47 8.02 2ouqB1 MET 493 HA -0.75 0.02 0.38 -0.75 4.52 3.42 2ouqB1 MET 493 HB2 -0.44 0.07 0.06 -0.04 2.15 1.81 2ouqB1 MET 493 HB3 -0.77 -0.03 -0.01 -0.04 2.03 1.18 2ouqB1 MET 493 HG2 -1.01 -0.04 -0.04 -0.04 2.63 1.50 2ouqB1 MET 493 HG3 -0.22 0.36 0.08 -0.04 2.56 2.74 2ouqB1 MET 493 HE3 0.09 0.01 -0.23 -0.04 2.10 1.92 2ouqB1 VAL 494 H -0.40 0.58 -0.17 -0.55 8.24 7.70 2ouqB1 VAL 494 HA -0.12 0.02 0.39 -0.75 4.13 3.66 2ouqB1 VAL 494 HB -0.22 0.11 0.13 -0.04 2.12 2.10 2ouqB1 VAL 494 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.98 2ouqB1 VAL 494 HG23 -0.60 0.03 -0.02 -0.04 0.95 0.32 2ouqB1 HIS 495 H -0.14 0.60 -0.24 -0.55 8.41 8.09 2ouqB1 HIS 495 HA -0.06 0.06 0.07 -0.75 4.63 3.94 2ouqB1 HIS 495 HB2 -0.16 0.20 0.15 -0.04 3.26 3.41 2ouqB1 HIS 495 HB3 -0.10 -0.11 -0.07 -0.04 3.20 2.88 2ouqB1 HIS 495 HD2 0.04 -0.02 -0.03 -0.04 6.97 6.92 2ouqB1 HIS 495 HE1 0.08 -0.03 0.01 -0.04 7.75 7.77 2ouqB1 ARG 496 H -0.22 0.61 -0.04 -0.55 8.46 8.25 2ouqB1 ARG 496 HA -0.10 -0.02 0.40 -0.75 4.34 3.86 2ouqB1 ARG 496 HB2 -0.04 0.06 0.09 -0.04 1.90 1.97 2ouqB1 ARG 496 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 2ouqB1 ARG 496 HG2 -1.08 0.22 0.05 -0.04 1.67 0.82 2ouqB1 ARG 496 HG3 -0.46 -0.02 -0.02 -0.04 1.67 1.13 2ouqB1 ARG 496 HD2 -0.22 -0.08 -0.09 -0.04 3.22 2.79 2ouqB1 ARG 496 HD3 -0.30 -0.04 -0.01 -0.04 3.22 2.83 2ouqB1 SER 497 H 0.04 0.52 -0.24 -0.55 8.46 8.24 2ouqB1 SER 497 HA 0.01 0.12 0.66 -0.75 4.49 4.53 2ouqB1 SER 497 HB2 0.16 -0.02 0.04 -0.04 3.95 4.09 2ouqB1 SER 497 HB3 0.09 0.08 0.07 -0.04 3.93 4.12 2ouqB1 CYS 498 H 0.01 0.72 0.02 -0.55 8.50 8.69 2ouqB1 CYS 498 HA -0.00 0.14 0.94 -0.75 4.58 4.90 2ouqB1 CYS 498 HB2 -0.04 0.12 0.03 -0.04 2.97 3.04 2ouqB1 CYS 498 HB3 -0.12 -0.12 0.11 -0.04 2.97 2.80 2ouqB1 GLY 499 H -0.01 0.43 -0.11 -0.55 8.43 8.19 2ouqB1 GLY 499 HA2 -0.05 0.06 0.42 -0.51 4.01 3.93 2ouqB1 GLY 499 HA3 -0.05 0.08 0.74 -0.51 4.01 4.26 2ouqB1 THR 500 H -0.13 0.18 0.16 -0.55 8.28 7.95 2ouqB1 THR 500 HA -0.60 0.09 0.43 -0.75 4.39 3.55 2ouqB1 THR 500 HB -0.35 0.01 0.10 -0.04 4.32 4.04 2ouqB1 THR 500 HG23 -0.33 0.02 0.05 -0.04 1.22 0.92 2ouqB1 SER 501 H -0.09 0.04 -0.43 -0.55 8.46 7.44 2ouqB1 SER 501 HA -0.04 0.20 0.74 -0.75 4.49 4.64 2ouqB1 SER 501 HB2 -0.04 0.01 0.08 -0.04 3.95 3.97 2ouqB1 SER 501 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.82 2ouqB1 CYS 502 H -0.09 0.49 -0.38 -0.55 8.50 7.96 2ouqB1 CYS 502 HA -0.19 0.01 0.40 -0.75 4.58 4.05 2ouqB1 CYS 502 HB2 -0.21 0.39 0.00 -0.04 2.97 3.11 2ouqB1 CYS 502 HB3 -0.29 0.03 -0.04 -0.04 2.97 2.62 2ouqB1 PHE 503 H 0.03 0.20 -0.17 -0.55 8.34 7.84 2ouqB1 PHE 503 HA 0.01 0.23 0.88 -0.75 4.62 4.99 2ouqB1 PHE 503 HB2 0.04 -0.01 -0.11 -0.04 3.15 3.02 2ouqB1 PHE 503 HB3 -0.03 -0.04 -0.02 -0.04 3.06 2.92 2ouqB1 PHE 503 HD2 0.00 0.14 -0.02 -0.04 7.28 7.36 2ouqB1 PHE 503 HE2 0.15 -0.02 -0.13 -0.04 7.38 7.34 2ouqB1 PHE 503 HZ 0.31 -0.02 -0.12 -0.04 7.32 7.44 2ouqB1 GLU 504 H 0.15 0.16 0.09 -0.55 8.60 8.45 2ouqB1 GLU 504 HA 0.06 0.11 0.46 -0.75 4.29 4.17 2ouqB1 GLU 504 HB2 0.00 -0.10 0.14 -0.04 2.09 2.09 2ouqB1 GLU 504 HB3 0.01 -0.02 0.06 -0.04 1.99 1.99 2ouqB1 GLU 504 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 2ouqB1 GLU 504 HG3 0.06 0.04 0.07 -0.04 2.34 2.48 2ouqB1 LEU 505 H 0.08 0.22 0.22 -0.55 8.37 8.34 2ouqB1 LEU 505 HA 0.17 0.12 0.30 -0.75 4.35 4.18 2ouqB1 LEU 505 HB2 0.12 0.12 0.19 -0.04 1.64 2.03 2ouqB1 LEU 505 HB3 0.10 -0.10 0.16 -0.04 1.64 1.76 2ouqB1 LEU 505 HG 0.17 -0.05 -0.20 -0.04 1.64 1.52 2ouqB1 LEU 505 HD13 0.26 0.02 0.05 -0.04 0.93 1.22 2ouqB1 LEU 505 HD23 0.14 0.04 0.05 -0.04 0.89 1.07 2ouqB1 GLU 506 H 0.04 0.10 -0.10 -0.55 8.60 8.09 2ouqB1 GLU 506 HA 0.05 0.09 0.36 -0.75 4.29 4.04 2ouqB1 GLU 506 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 2ouqB1 GLU 506 HB3 -0.12 -0.04 0.03 -0.04 1.99 1.82 2ouqB1 GLU 506 HG2 -0.73 0.05 -0.27 -0.04 2.34 1.35 2ouqB1 GLU 506 HG3 -1.13 -0.00 -0.01 -0.04 2.34 1.15 2ouqB1 LYS 507 H -0.09 0.08 -0.31 -0.55 8.42 7.54 2ouqB1 LYS 507 HA -0.28 0.18 0.44 -0.75 4.32 3.91 2ouqB1 LYS 507 HB2 -0.07 0.05 0.06 -0.04 1.87 1.86 2ouqB1 LYS 507 HB3 -0.15 0.01 -0.21 -0.04 1.79 1.40 2ouqB1 LYS 507 HG2 -0.17 0.12 -0.10 -0.04 1.46 1.28 2ouqB1 LYS 507 HG3 -0.11 -0.09 -0.03 -0.04 1.46 1.19 2ouqB1 LYS 507 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.50 2ouqB1 LYS 507 HD3 -0.08 0.01 -0.45 -0.04 1.68 1.12 2ouqB1 LYS 507 HE2 -0.06 -0.07 -0.07 -0.04 2.99 2.74 2ouqB1 LYS 507 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2ouqB1 LEU 508 H -0.02 0.59 -0.14 -0.55 8.37 8.26 2ouqB1 LEU 508 HA -0.13 0.02 0.37 -0.75 4.35 3.86 2ouqB1 LEU 508 HB2 0.07 -0.02 -0.05 -0.04 1.64 1.59 2ouqB1 LEU 508 HB3 0.10 0.12 0.08 -0.04 1.64 1.90 2ouqB1 LEU 508 HG 0.12 -0.03 -0.25 -0.04 1.64 1.44 2ouqB1 LEU 508 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.72 2ouqB1 LEU 508 HD23 0.14 0.01 -0.08 -0.04 0.89 0.92 2ouqB1 CYS 509 H 0.06 0.61 -0.09 -0.55 8.50 8.53 2ouqB1 CYS 509 HA 0.14 0.01 0.38 -0.75 4.58 4.35 2ouqB1 CYS 509 HB2 0.21 0.08 0.11 -0.04 2.97 3.33 2ouqB1 CYS 509 HB3 0.26 -0.04 0.08 -0.04 2.97 3.23 2ouqB1 ARG 510 H -0.14 0.47 -0.26 -0.55 8.46 7.97 2ouqB1 ARG 510 HA -0.04 -0.08 0.47 -0.75 4.34 3.93 2ouqB1 ARG 510 HB2 -0.74 0.02 0.14 -0.04 1.90 1.28 2ouqB1 ARG 510 HB3 -0.51 0.20 0.21 -0.04 1.80 1.66 2ouqB1 ARG 510 HG2 -0.77 0.00 -0.13 -0.04 1.67 0.73 2ouqB1 ARG 510 HG3 -0.31 -0.13 0.02 -0.04 1.67 1.21 2ouqB1 ARG 510 HD2 -0.56 0.34 -0.00 -0.04 3.22 2.96 2ouqB1 ARG 510 HD3 -0.17 -0.01 -0.06 -0.04 3.22 2.94 2ouqB1 PHE 511 H -0.04 0.64 -0.05 -0.55 8.34 8.33 2ouqB1 PHE 511 HA -0.06 0.04 0.43 -0.75 4.62 4.27 2ouqB1 PHE 511 HB2 -0.21 0.07 0.17 -0.04 3.15 3.14 2ouqB1 PHE 511 HB3 -0.15 0.10 0.21 -0.04 3.06 3.18 2ouqB1 PHE 511 HD2 -0.04 0.06 -0.09 -0.04 7.28 7.17 2ouqB1 PHE 511 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.24 2ouqB1 PHE 511 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 2ouqB1 ILE 512 H 0.15 0.61 -0.10 -0.55 8.25 8.37 2ouqB1 ILE 512 HA -0.00 0.05 0.38 -0.75 4.18 3.85 2ouqB1 ILE 512 HB 0.16 0.06 0.12 -0.04 1.89 2.18 2ouqB1 ILE 512 HG12 0.32 -0.03 -0.02 -0.04 1.49 1.71 2ouqB1 ILE 512 HG13 0.31 0.21 0.07 -0.04 1.21 1.76 2ouqB1 ILE 512 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.02 2ouqB1 ILE 512 HD13 0.38 -0.02 -0.14 -0.04 0.88 1.06 2ouqB1 MET 513 H 0.02 0.56 -0.13 -0.55 8.47 8.36 2ouqB1 MET 513 HA -0.17 0.02 0.43 -0.75 4.52 4.04 2ouqB1 MET 513 HB2 0.07 0.09 0.11 -0.04 2.15 2.38 2ouqB1 MET 513 HB3 -0.01 -0.12 0.04 -0.04 2.03 1.89 2ouqB1 MET 513 HG2 0.09 0.25 0.06 -0.04 2.63 2.99 2ouqB1 MET 513 HG3 0.08 -0.09 -0.29 -0.04 2.56 2.22 2ouqB1 MET 513 HE3 -0.05 -0.00 -0.01 -0.04 2.10 2.00 2ouqB1 SER 514 H -0.09 0.52 -0.28 -0.55 8.46 8.07 2ouqB1 SER 514 HA -0.06 -0.03 0.43 -0.75 4.49 4.07 2ouqB1 SER 514 HB2 0.00 0.14 0.17 -0.04 3.95 4.22 2ouqB1 SER 514 HB3 -0.04 0.16 0.07 -0.04 3.93 4.08 2ouqB1 VAL 515 H -0.29 0.54 -0.11 -0.55 8.24 7.83 2ouqB1 VAL 515 HA -0.20 0.04 0.35 -0.75 4.13 3.56 2ouqB1 VAL 515 HB -0.17 0.12 0.18 -0.04 2.12 2.21 2ouqB1 VAL 515 HG13 0.21 -0.03 -0.21 -0.04 0.97 0.90 2ouqB1 VAL 515 HG23 -0.74 0.06 0.01 -0.04 0.95 0.24 2ouqB1 LYS 516 H -0.41 0.49 -0.19 -0.55 8.42 7.75 2ouqB1 LYS 516 HA -0.73 -0.03 0.36 -0.75 4.32 3.16 2ouqB1 LYS 516 HB2 -1.83 0.01 0.10 -0.04 1.87 0.11 2ouqB1 LYS 516 HB3 -0.63 0.16 0.10 -0.04 1.79 1.37 2ouqB1 LYS 516 HG2 -0.67 0.02 -0.20 -0.04 1.46 0.57 2ouqB1 LYS 516 HG3 -2.23 -0.09 0.03 -0.04 1.46 -0.87 2ouqB1 LYS 516 HD2 -0.74 -0.03 -0.01 -0.04 1.69 0.87 2ouqB1 LYS 516 HD3 -0.45 0.02 -0.01 -0.04 1.68 1.21 2ouqB1 LYS 516 HE2 -0.30 0.01 -0.05 -0.04 2.99 2.61 2ouqB1 LYS 516 HE3 -0.34 -0.04 -0.02 -0.04 2.99 2.54 2ouqB1 LYS 517 H -0.22 0.31 -0.50 -0.55 8.42 7.46 2ouqB1 LYS 517 HA -0.11 0.02 0.47 -0.75 4.32 3.94 2ouqB1 LYS 517 HB2 -0.10 0.12 -0.02 -0.04 1.87 1.84 2ouqB1 LYS 517 HB3 -0.06 -0.08 0.00 -0.04 1.79 1.62 2ouqB1 LYS 517 HG2 -0.08 -0.04 0.03 -0.04 1.46 1.32 2ouqB1 LYS 517 HG3 -0.12 0.03 -0.00 -0.04 1.46 1.33 2ouqB1 LYS 517 HD2 -0.03 0.05 -0.24 -0.04 1.69 1.43 2ouqB1 LYS 517 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2ouqB1 LYS 517 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.93 2ouqB1 LYS 517 HE3 -0.05 -0.07 0.03 -0.04 2.99 2.86 2ouqB1 ASN 518 H -0.08 0.56 -0.56 -0.55 8.53 7.91 2ouqB1 ASN 518 HA -0.05 0.12 0.91 -0.75 4.76 4.99 2ouqB1 ASN 518 HB2 -0.14 0.13 0.12 -0.04 2.88 2.95 2ouqB1 ASN 518 HB3 -0.14 -0.11 0.21 -0.04 2.79 2.70 2ouqB1 ASN 518 HD21 -0.13 0.28 -0.00 -0.04 7.03 7.14 2ouqB1 ASN 518 HD22 -0.14 0.20 -0.12 -0.04 7.74 7.64 2ouqB1 TYR 519 H 0.08 0.43 -0.09 -0.55 8.29 8.16 2ouqB1 TYR 519 HA 0.05 0.00 0.91 -0.75 4.56 4.78 2ouqB1 TYR 519 HB2 0.06 0.19 0.21 -0.04 3.06 3.47 2ouqB1 TYR 519 HB3 0.15 -0.15 0.03 -0.04 2.98 2.97 2ouqB1 TYR 519 HD2 0.11 0.10 -0.09 -0.04 7.15 7.23 2ouqB1 TYR 519 HE2 0.01 0.08 -0.15 -0.04 6.85 6.76 2ouqB1 ARG 520 H 0.19 0.19 0.24 -0.55 8.46 8.53 2ouqB1 ARG 520 HA 0.10 0.22 0.90 -0.75 4.34 4.81 2ouqB1 ARG 520 HB2 0.13 0.23 0.13 -0.04 1.90 2.35 2ouqB1 ARG 520 HB3 0.10 -0.06 0.00 -0.04 1.80 1.81 2ouqB1 ARG 520 HG2 0.07 -0.01 -0.06 -0.04 1.67 1.62 2ouqB1 ARG 520 HG3 0.06 -0.02 -0.27 -0.04 1.67 1.40 2ouqB1 ARG 520 HD2 0.10 0.24 -0.24 -0.04 3.22 3.28 2ouqB1 ARG 520 HD3 0.09 -0.06 -0.06 -0.04 3.22 3.14 2ouqB1 ARG 521 H 0.09 0.18 0.08 -0.55 8.46 8.26 2ouqB1 ARG 521 HA 0.12 0.07 0.47 -0.75 4.34 4.25 2ouqB1 ARG 521 HB2 0.07 0.00 0.17 -0.04 1.90 2.10 2ouqB1 ARG 521 HB3 0.08 0.01 0.17 -0.04 1.80 2.02 2ouqB1 ARG 521 HG2 0.09 -0.01 0.01 -0.04 1.67 1.72 2ouqB1 ARG 521 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 2ouqB1 ARG 521 HD2 0.05 0.01 0.04 -0.04 3.22 3.28 2ouqB1 ARG 521 HD3 0.05 -0.00 0.03 -0.04 3.22 3.26 2ouqB1 VAL 522 H 0.13 0.61 -0.32 -0.55 8.24 8.11 2ouqB1 VAL 522 HA 0.09 0.19 0.53 -0.75 4.13 4.18 2ouqB1 VAL 522 HB 0.12 -0.15 -0.11 -0.04 2.12 1.94 2ouqB1 VAL 522 HG13 0.11 -0.01 -0.30 -0.04 0.97 0.72 2ouqB1 VAL 522 HG23 0.14 0.01 -0.26 -0.04 0.95 0.80 2ouqB1 PRO 523 HA 0.09 0.10 0.34 -0.51 4.44 4.45 2ouqB1 PRO 523 HB2 0.09 -0.02 0.00 -0.04 2.28 2.31 2ouqB1 PRO 523 HB3 0.10 0.04 0.09 -0.04 2.02 2.20 2ouqB1 PRO 523 HG2 0.08 0.05 0.07 -0.04 2.03 2.19 2ouqB1 PRO 523 HG3 0.08 0.08 0.07 -0.04 2.03 2.21 2ouqB1 PRO 523 HD2 0.08 0.06 0.14 -0.04 3.68 3.92 2ouqB1 PRO 523 HD3 0.07 0.21 0.22 -0.04 3.65 4.11 2ouqB1 TYR 524 H 0.14 -0.06 -0.57 -0.55 8.29 7.25 2ouqB1 TYR 524 HA -0.14 0.22 0.90 -0.75 4.56 4.78 2ouqB1 TYR 524 HB2 -0.19 0.05 -0.19 -0.04 3.06 2.69 2ouqB1 TYR 524 HB3 -0.43 -0.10 0.05 -0.04 2.98 2.46 2ouqB1 TYR 524 HD2 -0.67 -0.01 0.04 -0.04 7.15 6.47 2ouqB1 TYR 524 HE2 -0.28 0.00 -0.02 -0.04 6.85 6.51 2ouqB1 HIS 525 H 0.05 0.06 0.01 -0.55 8.41 7.99 2ouqB1 HIS 525 HA -0.54 0.14 0.48 -0.75 4.63 3.96 2ouqB1 HIS 525 HB2 -0.37 -0.04 0.20 -0.04 3.26 3.02 2ouqB1 HIS 525 HB3 -0.38 0.11 0.17 -0.04 3.20 3.06 2ouqB1 HIS 525 HD2 -0.32 0.09 0.01 -0.04 6.97 6.70 2ouqB1 HIS 525 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.61 2ouqB1 ASN 526 H -0.10 0.64 -0.05 -0.55 8.53 8.47 2ouqB1 ASN 526 HA 0.24 0.31 0.95 -0.75 4.76 5.50 2ouqB1 ASN 526 HB2 0.15 -0.18 0.16 -0.04 2.88 2.97 2ouqB1 ASN 526 HB3 0.12 0.22 -0.01 -0.04 2.79 3.08 2ouqB1 ASN 526 HD21 0.07 0.01 -0.10 -0.04 7.03 6.96 2ouqB1 ASN 526 HD22 0.10 0.22 -0.10 -0.04 7.74 7.92 2ouqB1 TRP 527 H 0.23 0.25 0.11 -0.55 7.97 8.01 2ouqB1 TRP 527 HA -0.79 0.14 0.40 -0.75 4.62 3.61 2ouqB1 TRP 527 HB2 -0.05 0.15 0.14 -0.04 3.23 3.43 2ouqB1 TRP 527 HB3 0.06 -0.05 0.12 -0.04 3.23 3.31 2ouqB1 TRP 527 HD1 0.45 -0.01 -0.07 -0.04 7.22 7.55 2ouqB1 TRP 527 HE1 0.29 0.01 -0.04 -0.04 10.20 10.42 2ouqB1 TRP 527 HE3 -0.51 0.05 0.02 -0.04 7.59 7.11 2ouqB1 TRP 527 HZ2 0.04 -0.06 -0.11 -0.04 7.44 7.26 2ouqB1 TRP 527 HZ3 -0.17 0.10 -0.07 -0.04 7.13 6.95 2ouqB1 TRP 527 HH2 -0.15 0.02 -0.04 -0.04 7.19 6.98 2ouqB1 LYS 528 H -0.00 0.12 -0.14 -0.55 8.42 7.84 2ouqB1 LYS 528 HA -1.42 0.04 0.34 -0.75 4.32 2.53 2ouqB1 LYS 528 HB2 -0.15 0.01 0.07 -0.04 1.87 1.76 2ouqB1 LYS 528 HB3 -0.19 0.03 0.03 -0.04 1.79 1.62 2ouqB1 LYS 528 HG2 -0.50 0.02 -0.20 -0.04 1.46 0.74 2ouqB1 LYS 528 HG3 -1.27 -0.03 -0.02 -0.04 1.46 0.10 2ouqB1 LYS 528 HD2 0.15 0.01 -0.01 -0.04 1.69 1.79 2ouqB1 LYS 528 HD3 -0.05 0.06 -0.04 -0.04 1.68 1.61 2ouqB1 LYS 528 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 2ouqB1 LYS 528 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.95 2ouqB1 HIS 529 H -0.20 0.09 -0.31 -0.55 8.41 7.45 2ouqB1 HIS 529 HA -0.32 0.01 0.40 -0.75 4.63 3.96 2ouqB1 HIS 529 HB2 -0.43 0.16 0.24 -0.04 3.26 3.20 2ouqB1 HIS 529 HB3 -0.32 0.17 0.24 -0.04 3.20 3.24 2ouqB1 HIS 529 HD2 -0.24 -0.01 -0.11 -0.04 6.97 6.56 2ouqB1 HIS 529 HE1 -0.13 0.32 0.13 -0.04 7.75 8.03 2ouqB1 ALA 530 H -0.47 0.44 -0.11 -0.55 8.40 7.71 2ouqB1 ALA 530 HA -0.26 0.09 0.37 -0.75 4.34 3.78 2ouqB1 ALA 530 HB3 -0.60 0.03 0.12 -0.04 1.41 0.92 2ouqB1 VAL 531 H -0.89 0.49 -0.10 -0.55 8.24 7.19 2ouqB1 VAL 531 HA -0.40 0.03 0.39 -0.75 4.13 3.39 2ouqB1 VAL 531 HB -0.98 0.06 0.07 -0.04 2.12 1.23 2ouqB1 VAL 531 HG13 -0.27 -0.03 -0.09 -0.04 0.97 0.54 2ouqB1 VAL 531 HG23 -1.32 0.02 -0.04 -0.04 0.95 -0.42 2ouqB1 THR 532 H -0.52 0.55 -0.17 -0.55 8.28 7.59 2ouqB1 THR 532 HA -0.21 -0.04 0.38 -0.75 4.39 3.77 2ouqB1 THR 532 HB -0.28 0.15 0.16 -0.04 4.32 4.31 2ouqB1 THR 532 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.96 2ouqB1 VAL 533 H -0.34 0.64 -0.14 -0.55 8.24 7.85 2ouqB1 VAL 533 HA -0.12 0.12 0.41 -0.75 4.13 3.79 2ouqB1 VAL 533 HB -0.26 0.18 0.09 -0.04 2.12 2.09 2ouqB1 VAL 533 HG13 -0.33 -0.06 -0.23 -0.04 0.97 0.32 2ouqB1 VAL 533 HG23 -0.57 0.07 -0.02 -0.04 0.95 0.40 2ouqB1 ALA 534 H -0.12 0.57 -0.20 -0.55 8.40 8.10 2ouqB1 ALA 534 HA 0.06 -0.01 0.38 -0.75 4.34 4.02 2ouqB1 ALA 534 HB3 0.18 0.02 0.05 -0.04 1.41 1.61 2ouqB1 HIS 535 H 0.08 0.63 -0.18 -0.55 8.41 8.41 2ouqB1 HIS 535 HA 0.10 -0.01 0.42 -0.75 4.63 4.38 2ouqB1 HIS 535 HB2 0.06 -0.08 0.03 -0.04 3.26 3.23 2ouqB1 HIS 535 HB3 0.00 0.13 0.12 -0.04 3.20 3.41 2ouqB1 HIS 535 HD2 0.16 -0.08 -0.00 -0.04 6.97 7.00 2ouqB1 HIS 535 HE1 0.15 0.11 -0.04 -0.04 7.75 7.92 2ouqB1 CYS 536 H 0.07 0.46 -0.19 -0.55 8.50 8.29 2ouqB1 CYS 536 HA -0.04 0.08 0.46 -0.75 4.58 4.33 2ouqB1 CYS 536 HB2 0.11 0.08 0.17 -0.04 2.97 3.29 2ouqB1 CYS 536 HB3 0.04 0.07 0.18 -0.04 2.97 3.22 2ouqB1 MET 537 H -0.01 0.51 -0.23 -0.55 8.47 8.19 2ouqB1 MET 537 HA -0.03 -0.01 0.35 -0.75 4.52 4.07 2ouqB1 MET 537 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 2ouqB1 MET 537 HB3 0.02 0.19 0.10 -0.04 2.03 2.30 2ouqB1 MET 537 HG2 -0.01 -0.01 -0.27 -0.04 2.63 2.30 2ouqB1 MET 537 HG3 -0.04 -0.02 -0.27 -0.04 2.56 2.19 2ouqB1 MET 537 HE3 -0.06 0.01 -0.15 -0.04 2.10 1.87 2ouqB1 TYR 538 H 0.04 0.51 -0.23 -0.55 8.29 8.06 2ouqB1 TYR 538 HA -0.12 -0.04 0.36 -0.75 4.56 4.01 2ouqB1 TYR 538 HB2 -0.09 -0.03 0.08 -0.04 3.06 2.97 2ouqB1 TYR 538 HB3 -0.24 0.26 0.22 -0.04 2.98 3.18 2ouqB1 TYR 538 HD2 -0.16 0.09 -0.04 -0.04 7.15 7.00 2ouqB1 TYR 538 HE2 -0.09 0.00 -0.11 -0.04 6.85 6.60 2ouqB1 ALA 539 H -0.30 0.61 -0.17 -0.55 8.40 7.99 2ouqB1 ALA 539 HA -0.62 0.02 0.37 -0.75 4.34 3.35 2ouqB1 ALA 539 HB3 -0.86 0.04 0.03 -0.04 1.41 0.58 2ouqB1 ILE 540 H -0.08 0.56 -0.17 -0.55 8.25 8.01 2ouqB1 ILE 540 HA 0.24 0.01 0.35 -0.75 4.18 4.02 2ouqB1 ILE 540 HB -0.04 0.09 0.09 -0.04 1.89 1.99 2ouqB1 ILE 540 HG12 0.28 -0.07 -0.01 -0.04 1.49 1.65 2ouqB1 ILE 540 HG13 0.20 0.32 0.05 -0.04 1.21 1.74 2ouqB1 ILE 540 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 2ouqB1 ILE 540 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 2ouqB1 LEU 541 H -0.16 0.68 -0.19 -0.55 8.37 8.15 2ouqB1 LEU 541 HA -0.12 -0.01 0.35 -0.75 4.35 3.82 2ouqB1 LEU 541 HB2 -0.15 0.13 0.11 -0.04 1.64 1.69 2ouqB1 LEU 541 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.44 2ouqB1 LEU 541 HG -0.18 0.29 0.02 -0.04 1.64 1.72 2ouqB1 LEU 541 HD13 -0.06 -0.05 -0.08 -0.04 0.93 0.70 2ouqB1 LEU 541 HD23 -0.52 -0.04 -0.11 -0.04 0.89 0.18 2ouqB1 GLN 542 H -0.34 0.65 -0.12 -0.55 8.47 8.12 2ouqB1 GLN 542 HA -0.17 0.02 0.47 -0.75 4.36 3.92 2ouqB1 GLN 542 HB2 -0.50 0.14 0.13 -0.04 2.15 1.87 2ouqB1 GLN 542 HB3 -0.33 -0.08 0.04 -0.04 2.02 1.61 2ouqB1 GLN 542 HG2 -1.06 0.18 0.03 -0.04 2.40 1.51 2ouqB1 GLN 542 HG3 -1.21 -0.04 -0.06 -0.04 2.39 1.04 2ouqB1 GLN 542 HE21 -0.15 0.02 -0.08 -0.04 6.97 6.71 2ouqB1 GLN 542 HE22 -0.19 -0.01 -0.05 -0.04 7.69 7.40 2ouqB1 ASN 543 H -0.09 0.45 -0.36 -0.55 8.53 7.97 2ouqB1 ASN 543 HA 0.00 0.08 0.73 -0.75 4.76 4.82 2ouqB1 ASN 543 HB2 0.13 0.19 0.08 -0.04 2.88 3.23 2ouqB1 ASN 543 HB3 0.15 -0.09 0.10 -0.04 2.79 2.91 2ouqB1 ASN 543 HD21 -0.34 -0.04 0.03 -0.04 7.03 6.64 2ouqB1 ASN 543 HD22 -0.49 0.46 0.08 -0.04 7.74 7.75 2ouqB1 ASN 544 H 0.07 0.34 -0.48 -0.55 8.53 7.92 2ouqB1 ASN 544 HA 0.10 0.09 0.66 -0.75 4.76 4.86 2ouqB1 ASN 544 HB2 0.28 0.15 0.03 -0.04 2.88 3.29 2ouqB1 ASN 544 HB3 0.25 -0.12 0.14 -0.04 2.79 3.02 2ouqB1 ASN 544 HD21 0.16 -0.10 -0.15 -0.04 7.03 6.89 2ouqB1 ASN 544 HD22 0.14 0.74 0.00 -0.04 7.74 8.58 2ouqB1 HIS 545 H 0.14 0.20 -0.24 -0.55 8.41 7.97 2ouqB1 HIS 545 HA 0.03 0.23 0.45 -0.75 4.63 4.58 2ouqB1 HIS 545 HB2 -0.03 0.18 0.19 -0.04 3.26 3.56 2ouqB1 HIS 545 HB3 -0.00 -0.12 0.11 -0.04 3.20 3.14 2ouqB1 HIS 545 HD2 -0.01 -0.06 -0.04 -0.04 6.97 6.81 2ouqB1 HIS 545 HE1 -0.01 0.06 0.03 -0.04 7.75 7.78 2ouqB1 THR 546 H 0.04 0.08 -0.19 -0.55 8.28 7.66 2ouqB1 THR 546 HA -0.22 0.12 0.50 -0.75 4.39 4.04 2ouqB1 THR 546 HB -0.05 -0.02 0.15 -0.04 4.32 4.35 2ouqB1 THR 546 HG23 0.02 -0.01 0.01 -0.04 1.22 1.21 2ouqB1 LEU 547 H 0.02 0.78 -0.33 -0.55 8.37 8.29 2ouqB1 LEU 547 HA -0.14 0.12 0.86 -0.75 4.35 4.43 2ouqB1 LEU 547 HB2 -0.08 0.16 0.09 -0.04 1.64 1.78 2ouqB1 LEU 547 HB3 -0.34 -0.08 0.09 -0.04 1.64 1.28 2ouqB1 LEU 547 HG -0.01 -0.08 -0.08 -0.04 1.64 1.43 2ouqB1 LEU 547 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2ouqB1 LEU 547 HD23 -0.07 0.00 -0.08 -0.04 0.89 0.70 2ouqB1 PHE 548 H 0.11 0.39 0.02 -0.55 8.34 8.31 2ouqB1 PHE 548 HA -0.03 0.13 1.00 -0.75 4.62 4.97 2ouqB1 PHE 548 HB2 -0.02 0.10 0.03 -0.04 3.15 3.23 2ouqB1 PHE 548 HB3 -0.01 -0.11 -0.00 -0.04 3.06 2.89 2ouqB1 PHE 548 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 2ouqB1 PHE 548 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 2ouqB1 PHE 548 HZ 0.01 0.00 -0.12 -0.04 7.32 7.17 2ouqB1 THR 549 H 0.10 0.06 0.14 -0.55 8.28 8.04 2ouqB1 THR 549 HA -0.00 0.24 0.54 -0.75 4.39 4.41 2ouqB1 THR 549 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 2ouqB1 THR 549 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 2ouqB1 ASP 550 H -0.01 0.18 0.19 -0.55 8.40 8.22 2ouqB1 ASP 550 HA 0.01 0.22 0.42 -0.75 4.63 4.53 2ouqB1 ASP 550 HB2 -0.02 -0.09 0.15 -0.04 2.71 2.71 2ouqB1 ASP 550 HB3 -0.02 0.08 0.05 -0.04 2.70 2.77 2ouqB1 LEU 551 H -0.00 0.07 -0.11 -0.55 8.37 7.78 2ouqB1 LEU 551 HA -0.02 0.12 0.40 -0.75 4.35 4.09 2ouqB1 LEU 551 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 2ouqB1 LEU 551 HB3 -0.04 0.05 -0.12 -0.04 1.64 1.50 2ouqB1 LEU 551 HG -0.03 -0.01 0.03 -0.04 1.64 1.59 2ouqB1 LEU 551 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.84 2ouqB1 LEU 551 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 2ouqB1 GLU 552 H 0.04 0.04 -0.37 -0.55 8.60 7.77 2ouqB1 GLU 552 HA 0.04 0.06 0.42 -0.75 4.29 4.06 2ouqB1 GLU 552 HB2 0.16 0.10 0.11 -0.04 2.09 2.42 2ouqB1 GLU 552 HB3 0.16 0.07 -0.01 -0.04 1.99 2.17 2ouqB1 GLU 552 HG2 0.07 0.03 -0.02 -0.04 2.34 2.38 2ouqB1 GLU 552 HG3 0.05 -0.13 0.02 -0.04 2.34 2.24 2ouqB1 ARG 553 H 0.05 0.60 -0.12 -0.55 8.46 8.44 2ouqB1 ARG 553 HA -0.02 0.04 0.31 -0.75 4.34 3.91 2ouqB1 ARG 553 HB2 0.04 0.05 0.05 -0.04 1.90 2.00 2ouqB1 ARG 553 HB3 0.03 0.01 -0.08 -0.04 1.80 1.71 2ouqB1 ARG 553 HG2 -0.00 -0.09 -0.07 -0.04 1.67 1.47 2ouqB1 ARG 553 HG3 0.08 0.14 -0.17 -0.04 1.67 1.68 2ouqB1 ARG 553 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.12 2ouqB1 ARG 553 HD3 0.09 0.09 -0.00 -0.04 3.22 3.36 2ouqB1 LYS 554 H 0.07 0.50 -0.17 -0.55 8.42 8.25 2ouqB1 LYS 554 HA 0.19 0.08 0.51 -0.75 4.32 4.35 2ouqB1 LYS 554 HB2 0.49 -0.04 -0.01 -0.04 1.87 2.27 2ouqB1 LYS 554 HB3 0.06 0.05 0.06 -0.04 1.79 1.92 2ouqB1 LYS 554 HG2 0.06 0.19 0.21 -0.04 1.46 1.88 2ouqB1 LYS 554 HG3 0.16 -0.02 -0.07 -0.04 1.46 1.48 2ouqB1 LYS 554 HD2 0.02 -0.12 -0.07 -0.04 1.69 1.47 2ouqB1 LYS 554 HD3 0.18 0.00 -0.08 -0.04 1.68 1.74 2ouqB1 LYS 554 HE2 -0.14 0.03 -0.01 -0.04 2.99 2.83 2ouqB1 LYS 554 HE3 -0.04 0.01 -0.19 -0.04 2.99 2.73 2ouqB1 GLY 555 H 0.08 0.48 -0.21 -0.55 8.43 8.24 2ouqB1 GLY 555 HA2 0.20 0.01 0.38 -0.51 4.01 4.09 2ouqB1 GLY 555 HA3 0.05 0.07 0.30 -0.51 4.01 3.92 2ouqB1 LEU 556 H 0.06 0.71 -0.15 -0.55 8.37 8.44 2ouqB1 LEU 556 HA 0.06 0.03 0.41 -0.75 4.35 4.10 2ouqB1 LEU 556 HB2 -0.02 0.09 0.06 -0.04 1.64 1.73 2ouqB1 LEU 556 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.48 2ouqB1 LEU 556 HG 0.01 0.11 0.03 -0.04 1.64 1.75 2ouqB1 LEU 556 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2ouqB1 LEU 556 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 2ouqB1 LEU 557 H 0.11 0.50 -0.19 -0.55 8.37 8.24 2ouqB1 LEU 557 HA 0.16 0.04 0.35 -0.75 4.35 4.15 2ouqB1 LEU 557 HB2 0.14 0.08 0.11 -0.04 1.64 1.93 2ouqB1 LEU 557 HB3 0.08 -0.05 -0.06 -0.04 1.64 1.57 2ouqB1 LEU 557 HG 0.05 0.11 0.02 -0.04 1.64 1.78 2ouqB1 LEU 557 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.73 2ouqB1 LEU 557 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 2ouqB1 ILE 558 H 0.26 0.43 -0.36 -0.55 8.25 8.03 2ouqB1 ILE 558 HA 0.39 0.01 0.38 -0.75 4.18 4.21 2ouqB1 ILE 558 HB 0.29 0.12 0.09 -0.04 1.89 2.36 2ouqB1 ILE 558 HG12 0.29 0.17 0.06 -0.04 1.49 1.96 2ouqB1 ILE 558 HG13 0.12 -0.07 -0.05 -0.04 1.21 1.17 2ouqB1 ILE 558 HG23 0.19 -0.02 -0.16 -0.04 0.93 0.90 2ouqB1 ILE 558 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2ouqB1 ALA 559 H 0.19 0.54 -0.20 -0.55 8.40 8.38 2ouqB1 ALA 559 HA 0.19 -0.01 0.31 -0.75 4.34 4.08 2ouqB1 ALA 559 HB3 0.12 0.01 0.07 -0.04 1.41 1.58 2ouqB1 CYS 560 H 0.13 0.60 -0.26 -0.55 8.50 8.42 2ouqB1 CYS 560 HA 0.03 0.02 0.35 -0.75 4.58 4.22 2ouqB1 CYS 560 HB2 0.11 0.12 0.08 -0.04 2.97 3.23 2ouqB1 CYS 560 HB3 -0.01 -0.07 -0.24 -0.04 2.97 2.61 2ouqB1 LEU 561 H 0.12 0.40 -0.25 -0.55 8.37 8.09 2ouqB1 LEU 561 HA -0.12 0.03 0.34 -0.75 4.35 3.84 2ouqB1 LEU 561 HB2 -0.58 0.03 0.07 -0.04 1.64 1.12 2ouqB1 LEU 561 HB3 -0.08 0.10 0.06 -0.04 1.64 1.68 2ouqB1 LEU 561 HG 0.03 -0.01 -0.09 -0.04 1.64 1.53 2ouqB1 LEU 561 HD13 -0.71 -0.02 -0.09 -0.04 0.93 0.06 2ouqB1 LEU 561 HD23 -0.42 -0.01 -0.05 -0.04 0.89 0.37 2ouqB1 CYS 562 H 0.17 0.44 -0.30 -0.55 8.50 8.26 2ouqB1 CYS 562 HA 0.17 0.12 0.78 -0.75 4.58 4.89 2ouqB1 CYS 562 HB2 0.17 0.07 -0.01 -0.04 2.97 3.16 2ouqB1 CYS 562 HB3 0.07 -0.05 0.10 -0.04 2.97 3.06 2ouqB1 HIS 563 H 0.26 0.31 -0.32 -0.55 8.41 8.12 2ouqB1 HIS 563 HA 0.06 0.01 0.27 -0.75 4.63 4.22 2ouqB1 HIS 563 HB2 0.05 -0.07 0.09 -0.04 3.26 3.30 2ouqB1 HIS 563 HB3 0.04 0.20 0.15 -0.04 3.20 3.54 2ouqB1 HIS 563 HD2 0.07 -0.05 -0.14 -0.04 6.97 6.81 2ouqB1 HIS 563 HE1 -0.55 -0.02 -0.13 -0.04 7.75 7.00 2ouqB1 ASP 564 H -0.25 0.13 -0.46 -0.55 8.40 7.28 2ouqB1 ASP 564 HA -1.03 0.22 0.91 -0.75 4.63 3.97 2ouqB1 ASP 564 HB2 -0.15 0.02 -0.06 -0.04 2.71 2.48 2ouqB1 ASP 564 HB3 0.05 -0.04 0.16 -0.04 2.70 2.83 2ouqB1 LEU 565 H -0.29 0.52 -0.17 -0.55 8.37 7.88 2ouqB1 LEU 565 HA -0.98 -0.02 0.39 -0.75 4.35 2.99 2ouqB1 LEU 565 HB2 -0.12 0.12 0.18 -0.04 1.64 1.78 2ouqB1 LEU 565 HB3 -0.21 -0.01 -0.04 -0.04 1.64 1.34 2ouqB1 LEU 565 HG -0.19 -0.03 0.11 -0.04 1.64 1.49 2ouqB1 LEU 565 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.71 2ouqB1 LEU 565 HD23 -0.36 -0.02 -0.02 -0.04 0.89 0.45 2ouqB1 ASP 566 H -0.33 0.39 0.41 -0.55 8.40 8.32 2ouqB1 ASP 566 HA -0.01 0.03 0.40 -0.75 4.63 4.29 2ouqB1 ASP 566 HB2 -0.06 0.02 -0.02 -0.04 2.71 2.61 2ouqB1 ASP 566 HB3 0.02 0.11 -0.05 -0.04 2.70 2.74 2ouqB1 HIS 567 H 0.11 0.24 -0.01 -0.55 8.41 8.22 2ouqB1 HIS 567 HA 0.17 0.05 0.54 -0.75 4.63 4.63 2ouqB1 HIS 567 HB2 0.05 0.36 0.17 -0.04 3.26 3.80 2ouqB1 HIS 567 HB3 0.08 0.01 0.15 -0.04 3.20 3.40 2ouqB1 HIS 567 HD2 0.08 0.09 0.04 -0.04 6.97 7.14 2ouqB1 HIS 567 HE1 -0.31 0.15 -0.03 -0.04 7.75 7.52 2ouqB1 ARG 568 H 0.12 0.08 0.22 -0.55 8.46 8.33 2ouqB1 ARG 568 HA 0.17 0.26 0.96 -0.75 4.34 4.97 2ouqB1 ARG 568 HB2 0.20 -0.04 0.09 -0.04 1.90 2.11 2ouqB1 ARG 568 HB3 0.24 -0.00 0.15 -0.04 1.80 2.15 2ouqB1 ARG 568 HG2 0.11 0.05 -0.15 -0.04 1.67 1.64 2ouqB1 ARG 568 HG3 0.07 0.15 -0.12 -0.04 1.67 1.72 2ouqB1 ARG 568 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 2ouqB1 ARG 568 HD3 0.09 -0.03 0.01 -0.04 3.22 3.24 2ouqB1 GLY 569 H 0.67 0.07 0.04 -0.55 8.43 8.67 2ouqB1 GLY 569 HA2 -0.18 -0.06 0.28 -0.51 4.01 3.54 2ouqB1 GLY 569 HA3 -0.13 0.22 0.72 -0.51 4.01 4.31 2ouqB1 PHE 570 H 0.27 0.03 -0.04 -0.55 8.34 8.05 2ouqB1 PHE 570 HA 0.03 0.21 0.97 -0.75 4.62 5.07 2ouqB1 PHE 570 HB2 -0.02 -0.02 0.02 -0.04 3.15 3.09 2ouqB1 PHE 570 HB3 -0.00 0.08 0.10 -0.04 3.06 3.19 2ouqB1 PHE 570 HD2 0.02 -0.06 -0.09 -0.04 7.28 7.11 2ouqB1 PHE 570 HE2 0.04 0.04 -0.07 -0.04 7.38 7.35 2ouqB1 PHE 570 HZ 0.04 0.01 -0.02 -0.04 7.32 7.31 2ouqB1 SER 571 H 0.15 0.16 0.19 -0.55 8.46 8.41 2ouqB1 SER 571 HA 0.08 0.14 0.71 -0.75 4.49 4.66 2ouqB1 SER 571 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2ouqB1 SER 571 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 2ouqB1 ASN 572 H 0.05 0.11 0.12 -0.55 8.53 8.27 2ouqB1 ASN 572 HA 0.01 0.09 0.26 -0.75 4.76 4.37 2ouqB1 ASN 572 HB2 0.04 0.02 0.23 -0.04 2.88 3.14 2ouqB1 ASN 572 HB3 0.02 0.07 0.76 -0.04 2.79 3.60 2ouqB1 ASN 572 HD21 0.08 0.01 0.10 -0.04 7.03 7.17 2ouqB1 ASN 572 HD22 0.07 0.01 0.15 -0.04 7.74 7.93 2ouqB1 SER 589 HA 0.04 -0.10 0.28 -0.75 4.49 3.95 2ouqB1 SER 589 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 2ouqB1 SER 589 HB3 0.05 -0.01 0.20 -0.04 3.93 4.13 2ouqB1 THR 590 H 0.00 0.20 -0.08 -0.55 8.28 7.85 2ouqB1 THR 590 HA -0.01 0.09 0.37 -0.75 4.39 4.09 2ouqB1 THR 590 HB -0.04 -0.04 -0.03 -0.04 4.32 4.17 2ouqB1 THR 590 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.04 2ouqB1 MET 591 H -0.05 0.05 -0.21 -0.55 8.47 7.72 2ouqB1 MET 591 HA -0.24 0.14 0.41 -0.75 4.52 4.07 2ouqB1 MET 591 HB2 -0.02 -0.09 0.06 -0.04 2.15 2.06 2ouqB1 MET 591 HB3 -0.21 0.11 -0.03 -0.04 2.03 1.86 2ouqB1 MET 591 HG2 -0.08 -0.07 -0.08 -0.04 2.63 2.35 2ouqB1 MET 591 HG3 -0.14 0.09 -0.00 -0.04 2.56 2.47 2ouqB1 MET 591 HE3 -0.57 -0.01 0.07 -0.04 2.10 1.54 2ouqB1 GLU 592 H 0.01 0.04 -0.24 -0.55 8.60 7.87 2ouqB1 GLU 592 HA 0.32 0.16 0.38 -0.75 4.29 4.40 2ouqB1 GLU 592 HB2 0.08 0.06 0.12 -0.04 2.09 2.30 2ouqB1 GLU 592 HB3 0.14 0.04 -0.15 -0.04 1.99 1.99 2ouqB1 GLU 592 HG2 0.14 0.08 0.08 -0.04 2.34 2.59 2ouqB1 GLU 592 HG3 0.27 0.15 -0.01 -0.04 2.34 2.72 2ouqB1 GLN 593 H 0.02 0.54 -0.13 -0.55 8.47 8.36 2ouqB1 GLN 593 HA 0.11 0.02 0.44 -0.75 4.36 4.19 2ouqB1 GLN 593 HB2 0.04 0.08 0.07 -0.04 2.15 2.30 2ouqB1 GLN 593 HB3 0.07 -0.05 0.04 -0.04 2.02 2.04 2ouqB1 GLN 593 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 2ouqB1 GLN 593 HG3 0.03 0.20 0.04 -0.04 2.39 2.62 2ouqB1 GLN 593 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2ouqB1 GLN 593 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.63 2ouqB1 HIS 594 H 0.00 0.33 -0.45 -0.55 8.41 7.74 2ouqB1 HIS 594 HA -0.04 -0.01 0.48 -0.75 4.63 4.31 2ouqB1 HIS 594 HB2 -0.13 -0.01 0.12 -0.04 3.26 3.20 2ouqB1 HIS 594 HB3 -0.33 0.24 0.24 -0.04 3.20 3.30 2ouqB1 HIS 594 HD2 -0.16 0.08 -0.06 -0.04 6.97 6.77 2ouqB1 HIS 594 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 2ouqB1 HIS 595 H -0.26 0.56 0.03 -0.55 8.41 8.20 2ouqB1 HIS 595 HA -0.17 0.10 0.33 -0.75 4.63 4.13 2ouqB1 HIS 595 HB2 0.09 0.06 0.13 -0.04 3.26 3.49 2ouqB1 HIS 595 HB3 0.03 0.02 -0.03 -0.04 3.20 3.17 2ouqB1 HIS 595 HD2 0.11 -0.10 -0.08 -0.04 6.97 6.85 2ouqB1 HIS 595 HE1 -0.11 -0.12 -0.16 -0.04 7.75 7.31 2ouqB1 PHE 596 H 0.24 0.43 -0.41 -0.55 8.34 8.04 2ouqB1 PHE 596 HA 0.06 0.04 0.40 -0.75 4.62 4.36 2ouqB1 PHE 596 HB2 0.06 0.05 0.08 -0.04 3.15 3.30 2ouqB1 PHE 596 HB3 0.03 0.12 0.11 -0.04 3.06 3.28 2ouqB1 PHE 596 HD2 0.04 0.05 -0.09 -0.04 7.28 7.24 2ouqB1 PHE 596 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.31 2ouqB1 PHE 596 HZ -0.00 -0.04 -0.06 -0.04 7.32 7.18 2ouqB1 SER 597 H 0.03 0.49 -0.09 -0.55 8.46 8.34 2ouqB1 SER 597 HA -0.26 -0.04 0.41 -0.75 4.49 3.84 2ouqB1 SER 597 HB2 -0.05 -0.05 0.05 -0.04 3.95 3.87 2ouqB1 SER 597 HB3 0.02 0.03 0.14 -0.04 3.93 4.09 2ouqB1 GLN 598 H -0.20 0.56 -0.31 -0.55 8.47 7.98 2ouqB1 GLN 598 HA -0.17 -0.00 0.34 -0.75 4.36 3.77 2ouqB1 GLN 598 HB2 -0.17 0.25 0.11 -0.04 2.15 2.30 2ouqB1 GLN 598 HB3 -0.18 -0.07 -0.04 -0.04 2.02 1.68 2ouqB1 GLN 598 HG2 -0.61 0.12 -0.01 -0.04 2.40 1.85 2ouqB1 GLN 598 HG3 -0.47 0.07 -0.17 -0.04 2.39 1.78 2ouqB1 GLN 598 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.79 2ouqB1 GLN 598 HE22 -0.17 -0.01 -0.09 -0.04 7.69 7.37 2ouqB1 THR 599 H -0.12 0.48 -0.19 -0.55 8.28 7.90 2ouqB1 THR 599 HA -0.02 -0.00 0.36 -0.75 4.39 3.97 2ouqB1 THR 599 HB -0.10 0.12 0.12 -0.04 4.32 4.42 2ouqB1 THR 599 HG23 0.17 -0.04 -0.12 -0.04 1.22 1.19 2ouqB1 VAL 600 H -0.37 0.62 -0.14 -0.55 8.24 7.79 2ouqB1 VAL 600 HA -0.12 -0.05 0.35 -0.75 4.13 3.56 2ouqB1 VAL 600 HB -0.27 0.15 0.16 -0.04 2.12 2.12 2ouqB1 VAL 600 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.68 2ouqB1 VAL 600 HG23 -0.81 0.05 -0.01 -0.04 0.95 0.14 2ouqB1 SER 601 H -0.14 0.71 -0.13 -0.55 8.46 8.36 2ouqB1 SER 601 HA -0.07 -0.04 0.30 -0.75 4.49 3.93 2ouqB1 SER 601 HB2 -0.12 0.17 0.11 -0.04 3.95 4.07 2ouqB1 SER 601 HB3 -0.11 -0.07 -0.06 -0.04 3.93 3.66 2ouqB1 ILE 602 H -0.08 0.54 -0.24 -0.55 8.25 7.93 2ouqB1 ILE 602 HA -0.16 0.01 0.35 -0.75 4.18 3.62 2ouqB1 ILE 602 HB 0.01 0.12 0.09 -0.04 1.89 2.07 2ouqB1 ILE 602 HG12 -0.18 -0.04 -0.04 -0.04 1.49 1.20 2ouqB1 ILE 602 HG13 -0.13 0.27 0.05 -0.04 1.21 1.36 2ouqB1 ILE 602 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.71 2ouqB1 ILE 602 HD13 -0.22 -0.02 -0.08 -0.04 0.88 0.51 2ouqB1 LEU 603 H 0.06 0.51 -0.24 -0.55 8.37 8.16 2ouqB1 LEU 603 HA 0.15 0.02 0.34 -0.75 4.35 4.09 2ouqB1 LEU 603 HB2 0.10 0.22 0.13 -0.04 1.64 2.05 2ouqB1 LEU 603 HB3 0.18 -0.18 0.04 -0.04 1.64 1.64 2ouqB1 LEU 603 HG 0.20 0.21 0.03 -0.04 1.64 2.03 2ouqB1 LEU 603 HD13 0.19 -0.04 -0.08 -0.04 0.93 0.96 2ouqB1 LEU 603 HD23 -0.15 -0.02 0.03 -0.04 0.89 0.70 2ouqB1 GLN 604 H -0.00 0.46 -0.53 -0.55 8.47 7.85 2ouqB1 GLN 604 HA 0.02 0.02 0.65 -0.75 4.36 4.29 2ouqB1 GLN 604 HB2 -0.03 0.13 0.06 -0.04 2.15 2.26 2ouqB1 GLN 604 HB3 -0.01 -0.12 0.12 -0.04 2.02 1.98 2ouqB1 GLN 604 HG2 0.05 -0.09 -0.15 -0.04 2.40 2.17 2ouqB1 GLN 604 HG3 0.00 0.44 -0.15 -0.04 2.39 2.65 2ouqB1 GLN 604 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.86 2ouqB1 GLN 604 HE22 0.06 -0.03 -0.08 -0.04 7.69 7.60 2ouqB1 LEU 605 H -0.05 0.41 -0.49 -0.55 8.37 7.70 2ouqB1 LEU 605 HA -0.10 0.06 0.74 -0.75 4.35 4.29 2ouqB1 LEU 605 HB2 -0.55 0.16 0.09 -0.04 1.64 1.30 2ouqB1 LEU 605 HB3 -0.42 -0.05 0.00 -0.04 1.64 1.13 2ouqB1 LEU 605 HG -0.20 0.27 -0.03 -0.04 1.64 1.64 2ouqB1 LEU 605 HD13 -0.39 -0.03 -0.07 -0.04 0.93 0.41 2ouqB1 LEU 605 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.61 2ouqB1 GLU 606 H -0.04 0.12 0.12 -0.55 8.60 8.26 2ouqB1 GLU 606 HA 0.01 -0.03 0.37 -0.75 4.29 3.89 2ouqB1 GLU 606 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 2ouqB1 GLU 606 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 2ouqB1 GLU 606 HG2 0.01 0.02 -0.32 -0.04 2.34 2.01 2ouqB1 GLU 606 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2ouqB1 GLY 607 H 0.01 0.09 0.18 -0.55 8.43 8.17 2ouqB1 GLY 607 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.73 2ouqB1 GLY 607 HA3 -0.07 0.05 0.38 -0.51 4.01 3.87 2ouqB1 HIS 608 H 0.13 0.30 -0.12 -0.55 8.41 8.17 2ouqB1 HIS 608 HA -0.02 0.14 0.87 -0.75 4.63 4.86 2ouqB1 HIS 608 HB2 0.00 0.27 0.04 -0.04 3.26 3.54 2ouqB1 HIS 608 HB3 0.12 -0.04 0.06 -0.04 3.20 3.30 2ouqB1 HIS 608 HD2 -0.05 -0.04 -0.02 -0.04 6.97 6.81 2ouqB1 HIS 608 HE1 -0.06 -0.07 -0.09 -0.04 7.75 7.48 2ouqB1 ASN 609 H 0.02 -0.02 0.05 -0.55 8.53 8.03 2ouqB1 ASN 609 HA 0.00 0.16 0.54 -0.75 4.76 4.71 2ouqB1 ASN 609 HB2 -0.01 -0.09 0.15 -0.04 2.88 2.88 2ouqB1 ASN 609 HB3 0.01 0.24 0.17 -0.04 2.79 3.16 2ouqB1 ASN 609 HD21 -0.02 -0.00 0.05 -0.04 7.03 7.02 2ouqB1 ASN 609 HD22 -0.02 -0.02 0.10 -0.04 7.74 7.76 2ouqB1 ILE 610 H -0.33 0.59 0.34 -0.55 8.25 8.31 2ouqB1 ILE 610 HA -0.19 -0.00 0.29 -0.75 4.18 3.52 2ouqB1 ILE 610 HB -1.06 -0.04 0.02 -0.04 1.89 0.78 2ouqB1 ILE 610 HG12 -1.07 0.06 0.10 -0.04 1.49 0.54 2ouqB1 ILE 610 HG13 -1.87 -0.02 -0.28 -0.04 1.21 -1.01 2ouqB1 ILE 610 HG23 -0.58 0.10 -0.07 -0.04 0.93 0.33 2ouqB1 ILE 610 HD13 -1.65 0.01 -0.06 -0.04 0.88 -0.86 2ouqB1 PHE 611 H -0.02 0.10 -0.37 -0.55 8.34 7.50 2ouqB1 PHE 611 HA 0.23 0.23 0.72 -0.75 4.62 5.05 2ouqB1 PHE 611 HB2 0.38 0.04 -0.02 -0.04 3.15 3.51 2ouqB1 PHE 611 HB3 0.34 -0.05 0.08 -0.04 3.06 3.39 2ouqB1 PHE 611 HD2 0.25 0.05 -0.09 -0.04 7.28 7.45 2ouqB1 PHE 611 HE2 0.23 0.04 -0.14 -0.04 7.38 7.47 2ouqB1 PHE 611 HZ 0.06 0.07 -0.15 -0.04 7.32 7.25 2ouqB1 SER 612 H 0.08 0.43 -0.36 -0.55 8.46 8.06 2ouqB1 SER 612 HA -0.01 0.05 0.32 -0.75 4.49 4.09 2ouqB1 SER 612 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2ouqB1 SER 612 HB3 -0.00 0.10 0.16 -0.04 3.93 4.14 2ouqB1 THR 613 H 0.10 0.14 -0.29 -0.55 8.28 7.68 2ouqB1 THR 613 HA 0.04 0.07 0.39 -0.75 4.39 4.14 2ouqB1 THR 613 HB 0.03 -0.02 0.16 -0.04 4.32 4.46 2ouqB1 THR 613 HG23 0.04 -0.01 0.00 -0.04 1.22 1.22 2ouqB1 LEU 614 H 0.10 0.41 -0.83 -0.55 8.37 7.50 2ouqB1 LEU 614 HA 0.06 0.09 0.92 -0.75 4.35 4.66 2ouqB1 LEU 614 HB2 0.22 0.45 0.12 -0.04 1.64 2.39 2ouqB1 LEU 614 HB3 0.13 -0.14 -0.05 -0.04 1.64 1.54 2ouqB1 LEU 614 HG 0.05 -0.10 -0.02 -0.04 1.64 1.53 2ouqB1 LEU 614 HD13 0.17 0.03 -0.24 -0.04 0.93 0.85 2ouqB1 LEU 614 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.67 2ouqB1 SER 615 H 0.04 0.06 0.18 -0.55 8.46 8.19 2ouqB1 SER 615 HA 0.02 0.19 0.49 -0.75 4.49 4.44 2ouqB1 SER 615 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2ouqB1 SER 615 HB3 0.02 0.15 0.16 -0.04 3.93 4.22 2ouqB1 SER 616 H 0.03 0.19 0.18 -0.55 8.46 8.31 2ouqB1 SER 616 HA 0.07 0.15 0.36 -0.75 4.49 4.32 2ouqB1 SER 616 HB2 0.05 0.06 0.05 -0.04 3.95 4.07 2ouqB1 SER 616 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 2ouqB1 SER 617 H 0.04 0.04 -0.24 -0.55 8.46 7.75 2ouqB1 SER 617 HA 0.03 0.14 0.45 -0.75 4.49 4.36 2ouqB1 SER 617 HB2 0.02 -0.07 0.10 -0.04 3.95 3.95 2ouqB1 SER 617 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 2ouqB1 GLU 618 H 0.03 0.05 -0.08 -0.55 8.60 8.05 2ouqB1 GLU 618 HA -0.01 0.04 0.40 -0.75 4.29 3.97 2ouqB1 GLU 618 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 2ouqB1 GLU 618 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 2ouqB1 GLU 618 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 2ouqB1 GLU 618 HG3 0.01 -0.09 0.12 -0.04 2.34 2.34 2ouqB1 TYR 619 H 0.15 0.66 -0.23 -0.55 8.29 8.32 2ouqB1 TYR 619 HA -0.10 0.01 0.33 -0.75 4.56 4.05 2ouqB1 TYR 619 HB2 0.03 0.11 -0.06 -0.04 3.06 3.10 2ouqB1 TYR 619 HB3 0.02 0.07 -0.00 -0.04 2.98 3.02 2ouqB1 TYR 619 HD2 0.09 0.01 -0.11 -0.04 7.15 7.11 2ouqB1 TYR 619 HE2 0.17 -0.02 -0.08 -0.04 6.85 6.88 2ouqB1 GLU 620 H 0.10 0.38 -0.37 -0.55 8.60 8.17 2ouqB1 GLU 620 HA -0.04 0.01 0.40 -0.75 4.29 3.90 2ouqB1 GLU 620 HB2 0.07 0.10 0.18 -0.04 2.09 2.41 2ouqB1 GLU 620 HB3 0.03 0.21 0.25 -0.04 1.99 2.43 2ouqB1 GLU 620 HG2 -0.00 -0.04 -0.17 -0.04 2.34 2.09 2ouqB1 GLU 620 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 2ouqB1 GLN 621 H -0.04 0.47 -0.12 -0.55 8.47 8.24 2ouqB1 GLN 621 HA -0.04 0.02 0.46 -0.75 4.36 4.04 2ouqB1 GLN 621 HB2 -0.05 0.07 0.19 -0.04 2.15 2.33 2ouqB1 GLN 621 HB3 -0.04 -0.07 -0.02 -0.04 2.02 1.85 2ouqB1 GLN 621 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 2ouqB1 GLN 621 HG3 -0.01 0.12 0.00 -0.04 2.39 2.45 2ouqB1 GLN 621 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 2ouqB1 GLN 621 HE22 -0.00 -0.00 -0.21 -0.04 7.69 7.44 2ouqB1 VAL 622 H -0.18 0.68 -0.04 -0.55 8.24 8.15 2ouqB1 VAL 622 HA -0.14 0.01 0.45 -0.75 4.13 3.70 2ouqB1 VAL 622 HB -0.37 -0.01 0.08 -0.04 2.12 1.78 2ouqB1 VAL 622 HG13 -0.79 0.07 0.00 -0.04 0.97 0.21 2ouqB1 VAL 622 HG23 -0.49 0.02 -0.01 -0.04 0.95 0.43 2ouqB1 LEU 623 H -0.27 0.56 -0.11 -0.55 8.37 8.00 2ouqB1 LEU 623 HA 0.03 0.05 0.38 -0.75 4.35 4.06 2ouqB1 LEU 623 HB2 -0.12 0.12 0.11 -0.04 1.64 1.70 2ouqB1 LEU 623 HB3 0.13 -0.03 -0.03 -0.04 1.64 1.67 2ouqB1 LEU 623 HG -0.78 0.14 0.03 -0.04 1.64 0.98 2ouqB1 LEU 623 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 2ouqB1 LEU 623 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2ouqB1 GLU 624 H -0.07 0.39 -0.32 -0.55 8.60 8.05 2ouqB1 GLU 624 HA -0.09 0.02 0.43 -0.75 4.29 3.89 2ouqB1 GLU 624 HB2 -0.05 0.15 0.19 -0.04 2.09 2.33 2ouqB1 GLU 624 HB3 -0.04 -0.05 -0.04 -0.04 1.99 1.81 2ouqB1 GLU 624 HG2 -0.03 0.08 0.05 -0.04 2.34 2.39 2ouqB1 GLU 624 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2ouqB1 ILE 625 H -0.05 0.52 -0.14 -0.55 8.25 8.03 2ouqB1 ILE 625 HA -0.01 -0.02 0.35 -0.75 4.18 3.74 2ouqB1 ILE 625 HB -0.03 0.16 0.18 -0.04 1.89 2.16 2ouqB1 ILE 625 HG12 0.00 -0.06 -0.00 -0.04 1.49 1.39 2ouqB1 ILE 625 HG13 -0.03 0.33 0.09 -0.04 1.21 1.55 2ouqB1 ILE 625 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.73 2ouqB1 ILE 625 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.61 2ouqB1 ILE 626 H 0.02 0.61 -0.21 -0.55 8.25 8.12 2ouqB1 ILE 626 HA 0.09 0.03 0.34 -0.75 4.18 3.88 2ouqB1 ILE 626 HB 0.22 0.07 0.13 -0.04 1.89 2.26 2ouqB1 ILE 626 HG12 0.16 0.18 0.06 -0.04 1.49 1.86 2ouqB1 ILE 626 HG13 0.07 0.14 0.09 -0.04 1.21 1.47 2ouqB1 ILE 626 HG23 0.28 -0.02 -0.14 -0.04 0.93 1.01 2ouqB1 ILE 626 HD13 0.27 -0.04 -0.10 -0.04 0.88 0.97 2ouqB1 ARG 627 H -0.10 0.71 -0.07 -0.55 8.46 8.45 2ouqB1 ARG 627 HA -0.56 0.02 0.40 -0.75 4.34 3.44 2ouqB1 ARG 627 HB2 -1.17 0.08 0.11 -0.04 1.90 0.89 2ouqB1 ARG 627 HB3 -0.41 0.02 0.15 -0.04 1.80 1.52 2ouqB1 ARG 627 HG2 -0.50 -0.04 -0.14 -0.04 1.67 0.95 2ouqB1 ARG 627 HG3 -1.75 -0.01 0.02 -0.04 1.67 -0.12 2ouqB1 ARG 627 HD2 -0.29 -0.02 -0.04 -0.04 3.22 2.83 2ouqB1 ARG 627 HD3 -0.48 0.00 -0.04 -0.04 3.22 2.67 2ouqB1 LYS 628 H -0.12 0.70 -0.08 -0.55 8.42 8.37 2ouqB1 LYS 628 HA -0.07 -0.02 0.39 -0.75 4.32 3.87 2ouqB1 LYS 628 HB2 -0.03 0.14 0.10 -0.04 1.87 2.04 2ouqB1 LYS 628 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 2ouqB1 LYS 628 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.32 2ouqB1 LYS 628 HG3 -0.08 0.10 0.05 -0.04 1.46 1.50 2ouqB1 LYS 628 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.54 2ouqB1 LYS 628 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.54 2ouqB1 LYS 628 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2ouqB1 LYS 628 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 2ouqB1 ALA 629 H -0.01 0.53 -0.25 -0.55 8.40 8.13 2ouqB1 ALA 629 HA 0.02 0.01 0.37 -0.75 4.34 3.98 2ouqB1 ALA 629 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 2ouqB1 ILE 630 H 0.05 0.59 -0.13 -0.55 8.25 8.21 2ouqB1 ILE 630 HA 0.14 0.07 0.46 -0.75 4.18 4.08 2ouqB1 ILE 630 HB 0.14 0.05 0.13 -0.04 1.89 2.17 2ouqB1 ILE 630 HG12 0.20 0.02 -0.02 -0.04 1.49 1.65 2ouqB1 ILE 630 HG13 0.17 0.10 0.05 -0.04 1.21 1.49 2ouqB1 ILE 630 HG23 0.24 -0.02 -0.08 -0.04 0.93 1.03 2ouqB1 ILE 630 HD13 0.30 -0.02 -0.18 -0.04 0.88 0.94 2ouqB1 ILE 631 H 0.01 0.57 -0.14 -0.55 8.25 8.14 2ouqB1 ILE 631 HA 0.07 -0.05 0.39 -0.75 4.18 3.84 2ouqB1 ILE 631 HB -0.02 0.10 0.12 -0.04 1.89 2.05 2ouqB1 ILE 631 HG12 -0.09 0.48 0.10 -0.04 1.49 1.94 2ouqB1 ILE 631 HG13 -0.07 -0.09 -0.04 -0.04 1.21 0.96 2ouqB1 ILE 631 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.81 2ouqB1 ILE 631 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.66 2ouqB1 ALA 632 H 0.03 0.47 -0.36 -0.55 8.40 7.99 2ouqB1 ALA 632 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 2ouqB1 ALA 632 HB3 0.02 0.04 0.10 -0.04 1.41 1.54 2ouqB1 THR 633 H 0.08 0.42 -0.70 -0.55 8.28 7.54 2ouqB1 THR 633 HA 0.03 0.07 0.38 -0.75 4.39 4.13 2ouqB1 THR 633 HB 0.17 -0.11 0.10 -0.04 4.32 4.44 2ouqB1 THR 633 HG23 -0.02 0.05 -0.02 -0.04 1.22 1.19 2ouqB1 ASP 634 H 0.09 0.47 -0.46 -0.55 8.40 7.95 2ouqB1 ASP 634 HA 0.12 0.00 0.62 -0.75 4.63 4.62 2ouqB1 ASP 634 HB2 0.09 0.03 0.19 -0.04 2.71 2.99 2ouqB1 ASP 634 HB3 0.07 0.12 0.26 -0.04 2.70 3.11 2ouqB1 LEU 635 H 0.10 0.25 0.21 -0.55 8.37 8.38 2ouqB1 LEU 635 HA 0.02 0.12 0.30 -0.75 4.35 4.03 2ouqB1 LEU 635 HB2 0.06 0.12 0.15 -0.04 1.64 1.92 2ouqB1 LEU 635 HB3 0.13 -0.05 0.07 -0.04 1.64 1.75 2ouqB1 LEU 635 HG 0.05 -0.05 0.00 -0.04 1.64 1.60 2ouqB1 LEU 635 HD13 -0.34 0.02 0.04 -0.04 0.93 0.61 2ouqB1 LEU 635 HD23 0.17 0.01 -0.00 -0.04 0.89 1.02 2ouqB1 ALA 636 H 0.13 0.04 -0.40 -0.55 8.40 7.62 2ouqB1 ALA 636 HA 0.33 0.08 0.43 -0.75 4.34 4.42 2ouqB1 ALA 636 HB3 0.11 0.01 0.07 -0.04 1.41 1.56 2ouqB1 LEU 637 H 0.10 0.56 -0.17 -0.55 8.37 8.31 2ouqB1 LEU 637 HA 0.07 0.06 0.60 -0.75 4.35 4.33 2ouqB1 LEU 637 HB2 0.05 0.22 0.08 -0.04 1.64 1.95 2ouqB1 LEU 637 HB3 0.03 -0.06 0.06 -0.04 1.64 1.64 2ouqB1 LEU 637 HG 0.06 -0.09 0.05 -0.04 1.64 1.62 2ouqB1 LEU 637 HD13 0.04 0.04 0.01 -0.04 0.93 0.97 2ouqB1 LEU 637 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2ouqB1 TYR 638 H 0.09 0.25 -0.24 -0.55 8.29 7.84 2ouqB1 TYR 638 HA -0.12 0.04 0.36 -0.75 4.56 4.09 2ouqB1 TYR 638 HB2 -0.21 0.07 0.07 -0.04 3.06 2.95 2ouqB1 TYR 638 HB3 -0.38 0.22 0.21 -0.04 2.98 2.99 2ouqB1 TYR 638 HD2 -0.98 0.01 0.00 -0.04 7.15 6.15 2ouqB1 TYR 638 HE2 -0.43 0.03 -0.00 -0.04 6.85 6.40 2ouqB1 PHE 639 H -0.36 0.30 -0.15 -0.55 8.34 7.58 2ouqB1 PHE 639 HA -0.70 0.06 0.35 -0.75 4.62 3.58 2ouqB1 PHE 639 HB2 -0.08 0.03 0.09 -0.04 3.15 3.15 2ouqB1 PHE 639 HB3 -0.13 0.00 0.02 -0.04 3.06 2.92 2ouqB1 PHE 639 HD2 -0.01 0.06 0.08 -0.04 7.28 7.36 2ouqB1 PHE 639 HE2 0.11 0.04 -0.04 -0.04 7.38 7.45 2ouqB1 PHE 639 HZ 0.09 -0.04 -0.03 -0.04 7.32 7.30 2ouqB1 GLY 640 H 0.03 0.22 -0.19 -0.55 8.43 7.94 2ouqB1 GLY 640 HA2 -0.02 0.03 0.45 -0.51 4.01 3.96 2ouqB1 GLY 640 HA3 -0.01 0.06 0.31 -0.51 4.01 3.86 2ouqB1 ASN 641 H -0.08 0.50 -0.09 -0.55 8.53 8.31 2ouqB1 ASN 641 HA -0.05 -0.04 0.39 -0.75 4.76 4.30 2ouqB1 ASN 641 HB2 -0.03 0.04 0.10 -0.04 2.88 2.95 2ouqB1 ASN 641 HB3 -0.07 0.11 0.16 -0.04 2.79 2.94 2ouqB1 ASN 641 HD21 -0.00 0.33 0.08 -0.04 7.03 7.40 2ouqB1 ASN 641 HD22 0.01 0.00 -0.12 -0.04 7.74 7.59 2ouqB1 ARG 642 H -0.33 0.82 -0.05 -0.55 8.46 8.35 2ouqB1 ARG 642 HA -0.11 0.00 0.38 -0.75 4.34 3.86 2ouqB1 ARG 642 HB2 -0.48 0.01 0.04 -0.04 1.90 1.44 2ouqB1 ARG 642 HB3 -0.47 0.08 0.05 -0.04 1.80 1.42 2ouqB1 ARG 642 HG2 -0.09 -0.08 -0.04 -0.04 1.67 1.42 2ouqB1 ARG 642 HG3 -0.03 0.01 -0.01 -0.04 1.67 1.60 2ouqB1 ARG 642 HD2 -0.01 0.09 -0.27 -0.04 3.22 2.99 2ouqB1 ARG 642 HD3 -0.07 0.00 -0.18 -0.04 3.22 2.93 2ouqB1 LYS 643 H -0.14 0.51 -0.17 -0.55 8.42 8.06 2ouqB1 LYS 643 HA -0.05 0.02 0.45 -0.75 4.32 3.98 2ouqB1 LYS 643 HB2 -0.05 0.09 0.16 -0.04 1.87 2.03 2ouqB1 LYS 643 HB3 -0.05 0.07 0.21 -0.04 1.79 1.99 2ouqB1 LYS 643 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.21 2ouqB1 LYS 643 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.42 2ouqB1 LYS 643 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2ouqB1 LYS 643 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2ouqB1 LYS 643 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2ouqB1 LYS 643 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2ouqB1 GLN 644 H -0.06 0.67 -0.01 -0.55 8.47 8.53 2ouqB1 GLN 644 HA -0.03 -0.02 0.40 -0.75 4.36 3.96 2ouqB1 GLN 644 HB2 -0.05 0.12 0.12 -0.04 2.15 2.30 2ouqB1 GLN 644 HB3 -0.05 -0.08 0.04 -0.04 2.02 1.90 2ouqB1 GLN 644 HG2 -0.03 -0.07 0.07 -0.04 2.40 2.33 2ouqB1 GLN 644 HG3 -0.03 0.21 0.01 -0.04 2.39 2.53 2ouqB1 GLN 644 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 2ouqB1 GLN 644 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2ouqB1 LEU 645 H -0.06 0.60 -0.20 -0.55 8.37 8.16 2ouqB1 LEU 645 HA -0.06 -0.05 0.38 -0.75 4.35 3.86 2ouqB1 LEU 645 HB2 -0.05 0.15 0.15 -0.04 1.64 1.85 2ouqB1 LEU 645 HB3 -0.04 -0.03 -0.05 -0.04 1.64 1.48 2ouqB1 LEU 645 HG -0.05 0.13 0.00 -0.04 1.64 1.68 2ouqB1 LEU 645 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.70 2ouqB1 LEU 645 HD23 -0.05 -0.05 -0.08 -0.04 0.89 0.67 2ouqB1 GLU 646 H -0.03 0.58 -0.17 -0.55 8.60 8.43 2ouqB1 GLU 646 HA 0.05 0.01 0.43 -0.75 4.29 4.03 2ouqB1 GLU 646 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 2ouqB1 GLU 646 HB3 -0.00 0.12 0.19 -0.04 1.99 2.25 2ouqB1 GLU 646 HG2 0.04 -0.03 -0.12 -0.04 2.34 2.18 2ouqB1 GLU 646 HG3 0.06 -0.03 0.07 -0.04 2.34 2.39 2ouqB1 GLU 647 H -0.00 0.54 -0.13 -0.55 8.60 8.46 2ouqB1 GLU 647 HA 0.01 0.00 0.43 -0.75 4.29 3.97 2ouqB1 GLU 647 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 2ouqB1 GLU 647 HB3 -0.02 0.16 0.21 -0.04 1.99 2.31 2ouqB1 GLU 647 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2ouqB1 GLU 647 HG3 -0.01 -0.01 -0.31 -0.04 2.34 1.97 2ouqB1 MET 648 H -0.02 0.65 -0.05 -0.55 8.47 8.50 2ouqB1 MET 648 HA -0.02 -0.05 0.30 -0.75 4.52 3.99 2ouqB1 MET 648 HB2 -0.07 0.16 0.12 -0.04 2.15 2.33 2ouqB1 MET 648 HB3 -0.09 -0.12 -0.15 -0.04 2.03 1.63 2ouqB1 MET 648 HG2 -0.12 -0.04 -0.08 -0.04 2.63 2.35 2ouqB1 MET 648 HG3 -0.09 0.12 0.03 -0.04 2.56 2.58 2ouqB1 MET 648 HE3 -0.11 0.01 -0.24 -0.04 2.10 1.72 2ouqB1 TYR 649 H 0.12 0.62 -0.21 -0.55 8.29 8.27 2ouqB1 TYR 649 HA -0.02 -0.02 0.43 -0.75 4.56 4.20 2ouqB1 TYR 649 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 2ouqB1 TYR 649 HB3 -0.02 0.09 0.19 -0.04 2.98 3.20 2ouqB1 TYR 649 HD2 -0.01 -0.03 -0.03 -0.04 7.15 7.04 2ouqB1 TYR 649 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 2ouqB1 GLN 650 H 0.09 0.61 -0.00 -0.55 8.47 8.62 2ouqB1 GLN 650 HA -0.18 0.01 0.42 -0.75 4.36 3.86 2ouqB1 GLN 650 HB2 0.01 0.09 0.24 -0.04 2.15 2.45 2ouqB1 GLN 650 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.90 2ouqB1 GLN 650 HG2 0.05 -0.05 0.07 -0.04 2.40 2.43 2ouqB1 GLN 650 HG3 0.11 0.18 0.12 -0.04 2.39 2.76 2ouqB1 GLN 650 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 2ouqB1 GLN 650 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2ouqB1 THR 651 H -0.03 0.63 -0.03 -0.55 8.28 8.29 2ouqB1 THR 651 HA -0.04 0.07 0.50 -0.75 4.39 4.16 2ouqB1 THR 651 HB -0.02 -0.05 0.12 -0.04 4.32 4.33 2ouqB1 THR 651 HG23 -0.01 0.01 0.03 -0.04 1.22 1.20 2ouqB1 GLY 652 H -0.11 0.40 -0.62 -0.55 8.43 7.55 2ouqB1 GLY 652 HA2 -0.09 0.07 0.36 -0.51 4.01 3.85 2ouqB1 GLY 652 HA3 -0.06 0.02 0.47 -0.51 4.01 3.93 2ouqB1 SER 653 H -0.01 0.31 -0.14 -0.55 8.46 8.08 2ouqB1 SER 653 HA 0.03 0.17 0.69 -0.75 4.49 4.64 2ouqB1 SER 653 HB2 0.06 -0.07 0.09 -0.04 3.95 3.99 2ouqB1 SER 653 HB3 0.02 0.05 -0.05 -0.04 3.93 3.90 2ouqB1 LEU 654 H 0.03 0.29 -0.24 -0.55 8.37 7.89 2ouqB1 LEU 654 HA 0.01 -0.03 0.44 -0.75 4.35 4.01 2ouqB1 LEU 654 HB2 0.04 -0.04 -0.25 -0.04 1.64 1.35 2ouqB1 LEU 654 HB3 0.08 0.07 0.01 -0.04 1.64 1.76 2ouqB1 LEU 654 HG 0.08 -0.06 -0.31 -0.04 1.64 1.31 2ouqB1 LEU 654 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2ouqB1 LEU 654 HD23 0.10 0.03 -0.05 -0.04 0.89 0.93 2ouqB1 ASN 655 H 0.88 0.15 0.17 -0.55 8.53 9.17 2ouqB1 ASN 655 HA 0.06 0.23 0.94 -0.75 4.76 5.24 2ouqB1 ASN 655 HB2 0.02 0.19 -0.09 -0.04 2.88 2.96 2ouqB1 ASN 655 HB3 -0.15 -0.06 0.21 -0.04 2.79 2.74 2ouqB1 ASN 655 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 2ouqB1 ASN 655 HD22 -0.08 0.06 0.00 -0.04 7.74 7.68 2ouqB1 LEU 656 H 0.02 0.30 0.07 -0.55 8.37 8.21 2ouqB1 LEU 656 HA 0.03 0.10 0.35 -0.75 4.35 4.07 2ouqB1 LEU 656 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 2ouqB1 LEU 656 HB3 -0.07 0.05 0.12 -0.04 1.64 1.70 2ouqB1 LEU 656 HG 0.01 0.02 -0.00 -0.04 1.64 1.63 2ouqB1 LEU 656 HD13 -0.08 0.04 0.02 -0.04 0.93 0.87 2ouqB1 LEU 656 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2ouqB1 ASN 657 H -0.03 0.03 -0.50 -0.55 8.53 7.49 2ouqB1 ASN 657 HA -0.04 0.18 0.62 -0.75 4.76 4.76 2ouqB1 ASN 657 HB2 -0.05 -0.01 -0.02 -0.04 2.88 2.77 2ouqB1 ASN 657 HB3 -0.04 -0.00 0.06 -0.04 2.79 2.77 2ouqB1 ASN 657 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2ouqB1 ASN 657 HD22 -0.03 0.00 -0.00 -0.04 7.74 7.67 2ouqB1 ASN 658 H -0.08 0.35 -0.18 -0.55 8.53 8.07 2ouqB1 ASN 658 HA -0.10 0.07 0.61 -0.75 4.76 4.58 2ouqB1 ASN 658 HB2 -0.32 0.05 0.13 -0.04 2.88 2.70 2ouqB1 ASN 658 HB3 -0.46 0.20 0.28 -0.04 2.79 2.76 2ouqB1 ASN 658 HD21 -0.19 0.02 0.03 -0.04 7.03 6.84 2ouqB1 ASN 658 HD22 -0.32 0.08 0.05 -0.04 7.74 7.51 2ouqB1 GLN 659 H -0.04 0.22 0.20 -0.55 8.47 8.31 2ouqB1 GLN 659 HA -0.00 0.12 0.33 -0.75 4.36 4.05 2ouqB1 GLN 659 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 2ouqB1 GLN 659 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.05 2ouqB1 GLN 659 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 2ouqB1 GLN 659 HG3 0.00 -0.01 -0.21 -0.04 2.39 2.14 2ouqB1 GLN 659 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2ouqB1 GLN 659 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.59 2ouqB1 SER 660 H -0.01 0.10 -0.12 -0.55 8.46 7.89 2ouqB1 SER 660 HA 0.04 0.08 0.37 -0.75 4.49 4.23 2ouqB1 SER 660 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 2ouqB1 SER 660 HB3 0.06 -0.01 0.03 -0.04 3.93 3.97 2ouqB1 HIS 661 H 0.11 0.13 -0.37 -0.55 8.41 7.73 2ouqB1 HIS 661 HA 0.00 0.05 0.48 -0.75 4.63 4.41 2ouqB1 HIS 661 HB2 -0.01 0.30 0.19 -0.04 3.26 3.71 2ouqB1 HIS 661 HB3 0.00 -0.04 -0.08 -0.04 3.20 3.04 2ouqB1 HIS 661 HD2 -0.00 -0.11 -0.16 -0.04 6.97 6.66 2ouqB1 HIS 661 HE1 -0.00 0.47 0.17 -0.04 7.75 8.34 2ouqB1 ARG 662 H 0.07 0.50 -0.06 -0.55 8.46 8.43 2ouqB1 ARG 662 HA 0.05 0.05 0.45 -0.75 4.34 4.14 2ouqB1 ARG 662 HB2 0.03 0.04 0.13 -0.04 1.90 2.05 2ouqB1 ARG 662 HB3 0.04 -0.05 -0.00 -0.04 1.80 1.75 2ouqB1 ARG 662 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.64 2ouqB1 ARG 662 HG3 0.00 0.06 -0.10 -0.04 1.67 1.59 2ouqB1 ARG 662 HD2 -0.04 0.20 -0.01 -0.04 3.22 3.34 2ouqB1 ARG 662 HD3 -0.01 -0.12 -0.05 -0.04 3.22 3.00 2ouqB1 ASP 663 H 0.05 0.61 -0.18 -0.55 8.40 8.33 2ouqB1 ASP 663 HA 0.04 0.01 0.32 -0.75 4.63 4.25 2ouqB1 ASP 663 HB2 0.03 0.17 0.12 -0.04 2.71 2.99 2ouqB1 ASP 663 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.63 2ouqB1 ARG 664 H 0.04 0.34 -0.29 -0.55 8.46 8.01 2ouqB1 ARG 664 HA 0.01 0.03 0.42 -0.75 4.34 4.04 2ouqB1 ARG 664 HB2 -0.01 0.13 0.16 -0.04 1.90 2.14 2ouqB1 ARG 664 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 2ouqB1 ARG 664 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 2ouqB1 ARG 664 HG3 0.01 0.15 0.08 -0.04 1.67 1.87 2ouqB1 ARG 664 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2ouqB1 ARG 664 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.11 2ouqB1 VAL 665 H 0.04 0.48 -0.13 -0.55 8.24 8.08 2ouqB1 VAL 665 HA 0.03 0.02 0.38 -0.75 4.13 3.79 2ouqB1 VAL 665 HB 0.08 0.09 0.14 -0.04 2.12 2.38 2ouqB1 VAL 665 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.88 2ouqB1 VAL 665 HG23 0.02 0.04 0.01 -0.04 0.95 0.98 2ouqB1 ILE 666 H 0.08 0.66 -0.15 -0.55 8.25 8.29 2ouqB1 ILE 666 HA 0.08 0.02 0.41 -0.75 4.18 3.94 2ouqB1 ILE 666 HB 0.06 0.10 0.08 -0.04 1.89 2.09 2ouqB1 ILE 666 HG12 0.20 -0.03 -0.02 -0.04 1.49 1.60 2ouqB1 ILE 666 HG13 0.18 0.15 0.02 -0.04 1.21 1.52 2ouqB1 ILE 666 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 2ouqB1 ILE 666 HD13 0.11 -0.04 -0.10 -0.04 0.88 0.82 2ouqB1 GLY 667 H 0.03 0.48 -0.31 -0.55 8.43 8.08 2ouqB1 GLY 667 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 2ouqB1 GLY 667 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 2ouqB1 LEU 668 H 0.01 0.52 -0.13 -0.55 8.37 8.24 2ouqB1 LEU 668 HA 0.02 -0.01 0.38 -0.75 4.35 3.98 2ouqB1 LEU 668 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2ouqB1 LEU 668 HB3 0.00 0.15 0.09 -0.04 1.64 1.84 2ouqB1 LEU 668 HG -0.04 -0.02 -0.15 -0.04 1.64 1.38 2ouqB1 LEU 668 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 2ouqB1 LEU 668 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 2ouqB1 MET 669 H 0.01 0.52 -0.27 -0.55 8.47 8.18 2ouqB1 MET 669 HA -0.01 -0.01 0.36 -0.75 4.52 4.11 2ouqB1 MET 669 HB2 -0.01 0.18 0.13 -0.04 2.15 2.40 2ouqB1 MET 669 HB3 -0.04 -0.06 -0.04 -0.04 2.03 1.86 2ouqB1 MET 669 HG2 0.04 -0.04 -0.02 -0.04 2.63 2.56 2ouqB1 MET 669 HG3 0.06 0.19 0.05 -0.04 2.56 2.82 2ouqB1 MET 669 HE3 -0.41 -0.01 -0.11 -0.04 2.10 1.53 2ouqB1 MET 670 H -0.02 0.50 -0.30 -0.55 8.47 8.11 2ouqB1 MET 670 HA -0.07 -0.01 0.36 -0.75 4.52 4.05 2ouqB1 MET 670 HB2 -0.02 0.20 0.12 -0.04 2.15 2.40 2ouqB1 MET 670 HB3 -0.05 -0.04 -0.08 -0.04 2.03 1.82 2ouqB1 MET 670 HG2 -0.01 0.18 0.04 -0.04 2.63 2.79 2ouqB1 MET 670 HG3 -0.00 0.06 0.04 -0.04 2.56 2.61 2ouqB1 MET 670 HE3 -0.06 0.05 -0.20 -0.04 2.10 1.85 2ouqB1 THR 671 H -0.06 0.47 -0.22 -0.55 8.28 7.92 2ouqB1 THR 671 HA -0.12 0.01 0.38 -0.75 4.39 3.90 2ouqB1 THR 671 HB -0.19 0.14 0.14 -0.04 4.32 4.36 2ouqB1 THR 671 HG23 -0.70 -0.04 -0.11 -0.04 1.22 0.33 2ouqB1 ALA 672 H -0.13 0.68 -0.13 -0.55 8.40 8.27 2ouqB1 ALA 672 HA -0.37 -0.05 0.28 -0.75 4.34 3.45 2ouqB1 ALA 672 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2ouqB1 CYS 673 H -0.03 0.59 -0.23 -0.55 8.50 8.28 2ouqB1 CYS 673 HA 0.06 0.01 0.49 -0.75 4.58 4.39 2ouqB1 CYS 673 HB2 -0.08 0.08 0.11 -0.04 2.97 3.03 2ouqB1 CYS 673 HB3 -0.06 0.06 0.10 -0.04 2.97 3.03 2ouqB1 ASP 674 H -0.08 0.66 -0.11 -0.55 8.40 8.31 2ouqB1 ASP 674 HA -0.06 -0.02 0.38 -0.75 4.63 4.17 2ouqB1 ASP 674 HB2 -0.11 0.19 0.17 -0.04 2.71 2.92 2ouqB1 ASP 674 HB3 -0.02 0.03 0.12 -0.04 2.70 2.79 2ouqB1 LEU 675 H 0.02 0.48 -0.39 -0.55 8.37 7.93 2ouqB1 LEU 675 HA 0.14 0.13 0.83 -0.75 4.35 4.70 2ouqB1 LEU 675 HB2 0.04 0.09 0.00 -0.04 1.64 1.73 2ouqB1 LEU 675 HB3 0.16 -0.13 0.14 -0.04 1.64 1.77 2ouqB1 LEU 675 HG -0.10 0.25 -0.03 -0.04 1.64 1.73 2ouqB1 LEU 675 HD13 -0.25 -0.03 -0.09 -0.04 0.93 0.51 2ouqB1 LEU 675 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 2ouqB1 CYS 676 H 0.11 0.53 -0.37 -0.55 8.50 8.22 2ouqB1 CYS 676 HA 0.16 0.02 0.23 -0.75 4.58 4.24 2ouqB1 CYS 676 HB2 0.12 -0.04 0.13 -0.04 2.97 3.13 2ouqB1 CYS 676 HB3 0.13 0.15 0.21 -0.04 2.97 3.42 2ouqB1 SER 677 H 0.13 0.18 -0.54 -0.55 8.46 7.68 2ouqB1 SER 677 HA 0.08 0.07 0.42 -0.75 4.49 4.30 2ouqB1 SER 677 HB2 0.12 0.03 0.03 -0.04 3.95 4.10 2ouqB1 SER 677 HB3 0.11 -0.01 -0.00 -0.04 3.93 3.98 2ouqB1 VAL 678 H 0.12 0.52 -0.18 -0.55 8.24 8.15 2ouqB1 VAL 678 HA 0.30 0.06 0.49 -0.75 4.13 4.24 2ouqB1 VAL 678 HB -0.40 -0.05 0.12 -0.04 2.12 1.75 2ouqB1 VAL 678 HG13 0.05 0.00 0.02 -0.04 0.97 1.00 2ouqB1 VAL 678 HG23 0.02 0.07 -0.12 -0.04 0.95 0.88 2ouqB1 THR 679 H 0.07 0.51 -0.61 -0.55 8.28 7.70 2ouqB1 THR 679 HA 0.00 0.16 0.72 -0.75 4.39 4.52 2ouqB1 THR 679 HB -0.11 -0.08 0.14 -0.04 4.32 4.23 2ouqB1 THR 679 HG23 -0.50 -0.01 -0.14 -0.04 1.22 0.52 2ouqB1 LYS 680 H 0.12 0.20 -0.28 -0.55 8.42 7.92 2ouqB1 LYS 680 HA 0.16 0.18 0.71 -0.75 4.32 4.62 2ouqB1 LYS 680 HB2 0.08 -0.03 -0.01 -0.04 1.87 1.87 2ouqB1 LYS 680 HB3 0.07 -0.12 0.13 -0.04 1.79 1.84 2ouqB1 LYS 680 HG2 0.08 0.07 0.03 -0.04 1.46 1.60 2ouqB1 LYS 680 HG3 0.03 -0.11 -0.03 -0.04 1.46 1.31 2ouqB1 LYS 680 HD2 0.06 0.10 -0.27 -0.04 1.69 1.54 2ouqB1 LYS 680 HD3 0.13 0.01 -0.26 -0.04 1.68 1.52 2ouqB1 LYS 680 HE2 0.08 0.07 -0.19 -0.04 2.99 2.91 2ouqB1 LYS 680 HE3 -0.00 -0.18 -0.07 -0.04 2.99 2.69 2ouqB1 LEU 681 H 0.10 0.16 0.15 -0.55 8.37 8.24 2ouqB1 LEU 681 HA 0.05 0.12 0.49 -0.75 4.35 4.26 2ouqB1 LEU 681 HB2 0.05 -0.06 0.11 -0.04 1.64 1.70 2ouqB1 LEU 681 HB3 0.04 -0.00 0.08 -0.04 1.64 1.71 2ouqB1 LEU 681 HG 0.01 0.08 0.08 -0.04 1.64 1.76 2ouqB1 LEU 681 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2ouqB1 LEU 681 HD23 -0.27 0.02 -0.01 -0.04 0.89 0.59 2ouqB1 TRP 682 H 0.23 0.17 0.15 -0.55 7.97 7.96 2ouqB1 TRP 682 HA -0.10 0.07 0.32 -0.75 4.62 4.15 2ouqB1 TRP 682 HB2 -0.12 0.05 0.12 -0.04 3.23 3.25 2ouqB1 TRP 682 HB3 -0.09 0.03 0.12 -0.04 3.23 3.24 2ouqB1 TRP 682 HD1 -0.11 0.03 -0.06 -0.04 7.22 7.03 2ouqB1 TRP 682 HE1 -0.17 0.04 -0.04 -0.04 10.20 9.99 2ouqB1 TRP 682 HE3 -0.29 0.03 0.04 -0.04 7.59 7.33 2ouqB1 TRP 682 HZ2 -0.45 0.01 -0.03 -0.04 7.44 6.92 2ouqB1 TRP 682 HZ3 -1.51 0.06 -0.06 -0.04 7.13 5.58 2ouqB1 TRP 682 HH2 -2.51 0.01 -0.07 -0.04 7.19 4.58 2ouqB1 PRO 683 HA -0.41 0.08 0.39 -0.51 4.44 4.00 2ouqB1 PRO 683 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.15 2ouqB1 PRO 683 HB3 -0.09 0.05 0.06 -0.04 2.02 2.00 2ouqB1 PRO 683 HG2 0.02 0.06 0.02 -0.04 2.03 2.08 2ouqB1 PRO 683 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 2ouqB1 PRO 683 HD2 0.04 0.05 -0.18 -0.04 3.68 3.55 2ouqB1 PRO 683 HD3 0.17 0.06 0.08 -0.04 3.65 3.93 2ouqB1 VAL 684 H -0.08 0.41 -0.39 -0.55 8.24 7.64 2ouqB1 VAL 684 HA -0.09 0.11 0.66 -0.75 4.13 4.05 2ouqB1 VAL 684 HB 0.00 0.09 0.10 -0.04 2.12 2.27 2ouqB1 VAL 684 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.82 2ouqB1 VAL 684 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 2ouqB1 THR 685 H -0.04 0.51 -0.04 -0.55 8.28 8.15 2ouqB1 THR 685 HA 0.06 0.10 0.41 -0.75 4.39 4.21 2ouqB1 THR 685 HB 0.17 -0.04 -0.03 -0.04 4.32 4.37 2ouqB1 THR 685 HG23 0.47 -0.01 -0.15 -0.04 1.22 1.50 2ouqB1 LYS 686 H -0.76 0.76 -0.07 -0.55 8.42 7.80 2ouqB1 LYS 686 HA -0.69 0.00 0.32 -0.75 4.32 3.20 2ouqB1 LYS 686 HB2 -1.09 -0.06 0.06 -0.04 1.87 0.74 2ouqB1 LYS 686 HB3 -2.96 0.03 0.07 -0.04 1.79 -1.11 2ouqB1 LYS 686 HG2 -0.66 0.12 -0.05 -0.04 1.46 0.83 2ouqB1 LYS 686 HG3 -0.44 -0.02 -0.27 -0.04 1.46 0.68 2ouqB1 LYS 686 HD2 -0.51 -0.03 -0.05 -0.04 1.69 1.06 2ouqB1 LYS 686 HD3 -1.23 -0.05 -0.13 -0.04 1.68 0.23 2ouqB1 LYS 686 HE2 -0.32 0.08 0.10 -0.04 2.99 2.81 2ouqB1 LYS 686 HE3 -0.23 -0.01 -0.01 -0.04 2.99 2.70 2ouqB1 LEU 687 H -0.21 0.32 -0.64 -0.55 8.37 7.29 2ouqB1 LEU 687 HA -0.06 0.08 0.60 -0.75 4.35 4.22 2ouqB1 LEU 687 HB2 -0.07 0.16 0.07 -0.04 1.64 1.75 2ouqB1 LEU 687 HB3 -0.04 -0.07 0.16 -0.04 1.64 1.65 2ouqB1 LEU 687 HG -0.17 0.27 0.08 -0.04 1.64 1.78 2ouqB1 LEU 687 HD13 -0.07 -0.03 0.05 -0.04 0.93 0.84 2ouqB1 LEU 687 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.64 2ouqB1 THR 688 H 0.03 0.68 -0.34 -0.55 8.28 8.11 2ouqB1 THR 688 HA 0.02 0.18 0.93 -0.75 4.39 4.76 2ouqB1 THR 688 HB 0.02 -0.11 0.18 -0.04 4.32 4.37 2ouqB1 THR 688 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 2ouqB1 ALA 689 H 0.15 0.33 -0.30 -0.55 8.40 8.03 2ouqB1 ALA 689 HA 0.10 0.05 0.32 -0.75 4.34 4.05 2ouqB1 ALA 689 HB3 0.28 0.03 0.05 -0.04 1.41 1.72 2ouqB1 ASN 690 H 0.04 0.18 -0.31 -0.55 8.53 7.89 2ouqB1 ASN 690 HA -0.06 0.11 0.53 -0.75 4.76 4.59 2ouqB1 ASN 690 HB2 0.11 0.07 -0.02 -0.04 2.88 3.00 2ouqB1 ASN 690 HB3 0.37 -0.02 0.05 -0.04 2.79 3.16 2ouqB1 ASN 690 HD21 0.10 0.02 -0.01 -0.04 7.03 7.10 2ouqB1 ASN 690 HD22 0.15 0.03 -0.01 -0.04 7.74 7.87 2ouqB1 ASP 691 H -0.15 0.53 -0.29 -0.55 8.40 7.94 2ouqB1 ASP 691 HA -0.45 0.03 0.34 -0.75 4.63 3.79 2ouqB1 ASP 691 HB2 -0.37 0.18 0.16 -0.04 2.71 2.64 2ouqB1 ASP 691 HB3 -1.29 -0.03 0.00 -0.04 2.70 1.34 2ouqB1 ILE 692 H -0.36 0.28 -0.15 -0.55 8.25 7.46 2ouqB1 ILE 692 HA -0.53 0.08 0.42 -0.75 4.18 3.39 2ouqB1 ILE 692 HB -0.66 -0.02 0.09 -0.04 1.89 1.27 2ouqB1 ILE 692 HG12 -0.21 0.13 0.02 -0.04 1.49 1.39 2ouqB1 ILE 692 HG13 -0.44 0.00 -0.27 -0.04 1.21 0.46 2ouqB1 ILE 692 HG23 -0.89 0.01 0.02 -0.04 0.93 0.03 2ouqB1 ILE 692 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.43 2ouqB1 TYR 693 H -0.30 0.39 -0.49 -0.55 8.29 7.35 2ouqB1 TYR 693 HA -0.32 0.13 0.79 -0.75 4.56 4.41 2ouqB1 TYR 693 HB2 -1.51 0.14 0.08 -0.04 3.06 1.74 2ouqB1 TYR 693 HB3 -2.64 -0.04 0.07 -0.04 2.98 0.32 2ouqB1 TYR 693 HD2 -0.37 0.06 -0.00 -0.04 7.15 6.79 2ouqB1 TYR 693 HE2 -0.12 0.03 -0.01 -0.04 6.85 6.70 2ouqB1 ALA 694 H -0.37 0.46 -0.17 -0.55 8.40 7.77 2ouqB1 ALA 694 HA -0.04 0.03 0.35 -0.75 4.34 3.92 2ouqB1 ALA 694 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2ouqB1 GLU 695 H -0.22 0.19 -0.16 -0.55 8.60 7.87 2ouqB1 GLU 695 HA -0.11 0.23 0.53 -0.75 4.29 4.18 2ouqB1 GLU 695 HB2 -0.37 0.05 0.03 -0.04 2.09 1.76 2ouqB1 GLU 695 HB3 -0.16 -0.08 0.07 -0.04 1.99 1.78 2ouqB1 GLU 695 HG2 -0.01 0.11 -0.11 -0.04 2.34 2.29 2ouqB1 GLU 695 HG3 0.00 0.02 0.01 -0.04 2.34 2.32 2ouqB1 PHE 696 H -0.24 0.27 -0.30 -0.55 8.34 7.52 2ouqB1 PHE 696 HA -0.00 0.03 0.57 -0.75 4.62 4.46 2ouqB1 PHE 696 HB2 -0.38 0.16 0.23 -0.04 3.15 3.12 2ouqB1 PHE 696 HB3 -0.01 0.14 0.09 -0.04 3.06 3.24 2ouqB1 PHE 696 HD2 -0.27 -0.00 0.08 -0.04 7.28 7.05 2ouqB1 PHE 696 HE2 -0.18 -0.00 0.01 -0.04 7.38 7.17 2ouqB1 PHE 696 HZ -0.08 -0.01 -0.00 -0.04 7.32 7.18 2ouqB1 TRP 697 H 0.06 0.58 0.04 -0.55 7.97 8.10 2ouqB1 TRP 697 HA 0.09 0.25 0.53 -0.75 4.62 4.74 2ouqB1 TRP 697 HB2 0.05 0.09 0.05 -0.04 3.23 3.38 2ouqB1 TRP 697 HB3 0.04 -0.10 0.05 -0.04 3.23 3.19 2ouqB1 TRP 697 HD1 0.12 -0.05 -0.60 -0.04 7.22 6.65 2ouqB1 TRP 697 HE1 0.10 0.11 -0.26 -0.04 10.20 10.10 2ouqB1 TRP 697 HE3 0.02 -0.01 -0.08 -0.04 7.59 7.48 2ouqB1 TRP 697 HZ2 -0.41 0.02 -0.07 -0.04 7.44 6.93 2ouqB1 TRP 697 HZ3 -0.04 -0.04 -0.02 -0.04 7.13 6.99 2ouqB1 TRP 697 HH2 -0.23 -0.05 -0.02 -0.04 7.19 6.84 2ouqB1 ALA 698 H 0.10 0.40 -0.21 -0.55 8.40 8.15 2ouqB1 ALA 698 HA 0.01 0.04 0.54 -0.75 4.34 4.17 2ouqB1 ALA 698 HB3 -0.33 0.03 0.13 -0.04 1.41 1.20 2ouqB1 GLU 699 H 0.11 0.35 -0.19 -0.55 8.60 8.32 2ouqB1 GLU 699 HA 0.25 0.03 0.48 -0.75 4.29 4.30 2ouqB1 GLU 699 HB2 0.16 0.09 0.23 -0.04 2.09 2.54 2ouqB1 GLU 699 HB3 0.18 0.11 0.15 -0.04 1.99 2.39 2ouqB1 GLU 699 HG2 0.14 -0.03 0.04 -0.04 2.34 2.45 2ouqB1 GLU 699 HG3 0.19 -0.02 0.10 -0.04 2.34 2.57 2ouqB1 GLY 700 H 0.21 0.37 -0.11 -0.55 8.43 8.35 2ouqB1 GLY 700 HA2 0.12 -0.05 0.51 -0.51 4.01 4.09 2ouqB1 GLY 700 HA3 0.17 0.46 0.44 -0.51 4.01 4.56 2ouqB1 ASP 701 H 0.13 0.61 -0.15 -0.55 8.40 8.44 2ouqB1 ASP 701 HA 0.05 -0.03 0.47 -0.75 4.63 4.37 2ouqB1 ASP 701 HB2 0.08 0.17 0.24 -0.04 2.71 3.16 2ouqB1 ASP 701 HB3 0.06 -0.06 0.04 -0.04 2.70 2.71 2ouqB1 GLU 702 H 0.14 0.42 -0.24 -0.55 8.60 8.36 2ouqB1 GLU 702 HA 0.10 0.02 0.47 -0.75 4.29 4.13 2ouqB1 GLU 702 HB2 0.17 0.16 0.18 -0.04 2.09 2.55 2ouqB1 GLU 702 HB3 0.11 -0.05 0.04 -0.04 1.99 2.06 2ouqB1 GLU 702 HG2 0.32 0.24 0.12 -0.04 2.34 2.99 2ouqB1 GLU 702 HG3 0.38 -0.05 0.04 -0.04 2.34 2.67 2ouqB1 MET 703 H 0.09 0.39 -0.19 -0.55 8.47 8.21 2ouqB1 MET 703 HA 0.05 -0.02 0.42 -0.75 4.52 4.23 2ouqB1 MET 703 HB2 0.07 0.20 0.26 -0.04 2.15 2.65 2ouqB1 MET 703 HB3 0.05 0.02 -0.01 -0.04 2.03 2.05 2ouqB1 MET 703 HG2 0.06 -0.06 0.04 -0.04 2.63 2.63 2ouqB1 MET 703 HG3 0.09 0.15 0.10 -0.04 2.56 2.86 2ouqB1 MET 703 HE3 0.08 -0.01 -0.03 -0.04 2.10 2.10 2ouqB1 LYS 704 H 0.05 0.52 -0.08 -0.55 8.42 8.35 2ouqB1 LYS 704 HA 0.02 0.11 0.34 -0.75 4.32 4.05 2ouqB1 LYS 704 HB2 0.03 0.13 0.18 -0.04 1.87 2.17 2ouqB1 LYS 704 HB3 0.01 -0.08 0.02 -0.04 1.79 1.70 2ouqB1 LYS 704 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 2ouqB1 LYS 704 HG3 0.03 0.21 0.11 -0.04 1.46 1.76 2ouqB1 LYS 704 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2ouqB1 LYS 704 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2ouqB1 LYS 704 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2ouqB1 LYS 704 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 2ouqB1 LYS 705 H 0.04 0.44 -0.30 -0.55 8.42 8.05 2ouqB1 LYS 705 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 2ouqB1 LYS 705 HB2 0.05 0.25 0.18 -0.04 1.87 2.30 2ouqB1 LYS 705 HB3 0.03 -0.08 0.08 -0.04 1.79 1.78 2ouqB1 LYS 705 HG2 0.04 -0.08 0.06 -0.04 1.46 1.44 2ouqB1 LYS 705 HG3 0.05 0.32 0.12 -0.04 1.46 1.92 2ouqB1 LYS 705 HD2 0.07 -0.01 0.05 -0.04 1.69 1.76 2ouqB1 LYS 705 HD3 0.05 -0.04 0.03 -0.04 1.68 1.67 2ouqB1 LYS 705 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.96 2ouqB1 LYS 705 HE3 0.08 0.01 -0.14 -0.04 2.99 2.90 2ouqB1 LEU 706 H 0.03 0.42 -0.42 -0.55 8.37 7.86 2ouqB1 LEU 706 HA 0.02 0.08 0.62 -0.75 4.35 4.31 2ouqB1 LEU 706 HB2 0.03 0.10 0.15 -0.04 1.64 1.88 2ouqB1 LEU 706 HB3 0.02 -0.08 0.18 -0.04 1.64 1.73 2ouqB1 LEU 706 HG 0.03 0.17 0.04 -0.04 1.64 1.84 2ouqB1 LEU 706 HD13 0.03 -0.03 0.01 -0.04 0.93 0.89 2ouqB1 LEU 706 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 2ouqB1 GLY 707 H 0.02 0.59 -0.56 -0.55 8.43 7.93 2ouqB1 GLY 707 HA2 0.01 0.02 0.28 -0.51 4.01 3.82 2ouqB1 GLY 707 HA3 0.01 0.02 0.46 -0.51 4.01 3.98 2ouqB1 ILE 708 H 0.02 0.41 -0.28 -0.55 8.25 7.85 2ouqB1 ILE 708 HA 0.02 0.10 0.74 -0.75 4.18 4.28 2ouqB1 ILE 708 HB 0.03 0.00 -0.02 -0.04 1.89 1.86 2ouqB1 ILE 708 HG12 0.02 -0.00 -0.13 -0.04 1.49 1.34 2ouqB1 ILE 708 HG13 0.02 0.12 -0.24 -0.04 1.21 1.07 2ouqB1 ILE 708 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.62 2ouqB1 ILE 708 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2ouqB1 GLN 709 H 0.01 0.16 0.08 -0.55 8.47 8.17 2ouqB1 GLN 709 HA 0.01 0.08 0.47 -0.75 4.36 4.16 2ouqB1 GLN 709 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 2ouqB1 GLN 709 HB3 0.01 -0.04 0.17 -0.04 2.02 2.11 2ouqB1 GLN 709 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.29 2ouqB1 GLN 709 HG3 0.00 0.13 -0.19 -0.04 2.39 2.30 2ouqB1 GLN 709 HE21 -0.02 -0.07 -0.03 -0.04 6.97 6.81 2ouqB1 GLN 709 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.57 2ouqB1 PRO 710 HA 0.04 0.01 0.34 -0.51 4.44 4.32 2ouqB1 PRO 710 HB2 0.07 -0.01 -0.06 -0.04 2.28 2.24 2ouqB1 PRO 710 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2ouqB1 PRO 710 HG2 0.03 -0.07 -0.13 -0.04 2.03 1.82 2ouqB1 PRO 710 HG3 0.05 0.07 -0.01 -0.04 2.03 2.10 2ouqB1 PRO 710 HD2 0.01 -0.02 0.20 -0.04 3.68 3.83 2ouqB1 PRO 710 HD3 0.03 0.43 0.29 -0.04 3.65 4.35 2ouqB1 ILE 711 H 0.04 0.07 0.12 -0.55 8.25 7.93 2ouqB1 ILE 711 HA 0.02 0.17 0.46 -0.75 4.18 4.08 2ouqB1 ILE 711 HB 0.02 0.01 0.09 -0.04 1.89 1.97 2ouqB1 ILE 711 HG12 0.05 0.01 0.10 -0.04 1.49 1.60 2ouqB1 ILE 711 HG13 0.04 -0.21 -0.14 -0.04 1.21 0.86 2ouqB1 ILE 711 HG23 0.02 0.02 0.06 -0.04 0.93 1.00 2ouqB1 ILE 711 HD13 0.02 0.02 -0.01 -0.04 0.88 0.88 2ouqB1 PRO 712 HA 0.03 0.07 0.41 -0.51 4.44 4.43 2ouqB1 PRO 712 HB2 0.02 -0.02 0.10 -0.04 2.28 2.34 2ouqB1 PRO 712 HB3 0.02 0.03 0.08 -0.04 2.02 2.12 2ouqB1 PRO 712 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 2ouqB1 PRO 712 HG3 0.01 0.07 0.11 -0.04 2.03 2.19 2ouqB1 PRO 712 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 2ouqB1 PRO 712 HD3 0.01 0.20 0.24 -0.04 3.65 4.07 2ouqB1 MET 713 H 0.03 0.08 -0.22 -0.55 8.47 7.81 2ouqB1 MET 713 HA 0.12 0.14 0.37 -0.75 4.52 4.40 2ouqB1 MET 713 HB2 -0.23 0.03 0.09 -0.04 2.15 1.99 2ouqB1 MET 713 HB3 -0.05 -0.02 0.06 -0.04 2.03 1.98 2ouqB1 MET 713 HG2 -0.03 -0.07 -0.04 -0.04 2.63 2.45 2ouqB1 MET 713 HG3 -0.08 0.05 -0.22 -0.04 2.56 2.28 2ouqB1 MET 713 HE3 -0.47 0.00 -0.04 -0.04 2.10 1.55 2ouqB1 MET 714 H 0.11 0.50 -0.31 -0.55 8.47 8.22 2ouqB1 MET 714 HA 0.38 0.17 0.70 -0.75 4.52 5.02 2ouqB1 MET 714 HB2 0.13 0.01 0.02 -0.04 2.15 2.27 2ouqB1 MET 714 HB3 0.21 -0.00 0.18 -0.04 2.03 2.38 2ouqB1 MET 714 HG2 0.17 0.04 -0.13 -0.04 2.63 2.67 2ouqB1 MET 714 HG3 0.08 -0.09 -0.11 -0.04 2.56 2.41 2ouqB1 MET 714 HE3 0.24 0.00 0.04 -0.04 2.10 2.35 2ouqB1 ASP 715 H 0.15 0.41 -0.28 -0.55 8.40 8.14 2ouqB1 ASP 715 HA -0.02 0.09 0.72 -0.75 4.63 4.67 2ouqB1 ASP 715 HB2 0.01 0.15 -0.15 -0.04 2.71 2.68 2ouqB1 ASP 715 HB3 -0.02 0.05 0.16 -0.04 2.70 2.85 2ouqB1 ARG 716 H -0.28 0.24 0.16 -0.55 8.46 8.03 2ouqB1 ARG 716 HA -2.30 0.09 0.28 -0.75 4.34 1.66 2ouqB1 ARG 716 HB2 -0.32 0.06 0.13 -0.04 1.90 1.73 2ouqB1 ARG 716 HB3 -0.30 -0.02 0.08 -0.04 1.80 1.51 2ouqB1 ARG 716 HG2 -0.42 -0.00 -0.14 -0.04 1.67 1.07 2ouqB1 ARG 716 HG3 -0.61 -0.00 0.04 -0.04 1.67 1.05 2ouqB1 ARG 716 HD2 -0.12 0.00 -0.02 -0.04 3.22 3.04 2ouqB1 ARG 716 HD3 -0.10 -0.00 -0.02 -0.04 3.22 3.06 2ouqB1 ASP 717 H -0.28 0.03 -0.42 -0.55 8.40 7.18 2ouqB1 ASP 717 HA -0.26 0.15 0.54 -0.75 4.63 4.31 2ouqB1 ASP 717 HB2 -0.12 0.01 -0.03 -0.04 2.71 2.53 2ouqB1 ASP 717 HB3 -0.11 0.00 0.07 -0.04 2.70 2.62 2ouqB1 LYS 718 H -0.23 0.55 -0.32 -0.55 8.42 7.87 2ouqB1 LYS 718 HA -0.07 0.06 0.75 -0.75 4.32 4.31 2ouqB1 LYS 718 HB2 0.01 0.29 0.28 -0.04 1.87 2.41 2ouqB1 LYS 718 HB3 0.00 -0.12 0.10 -0.04 1.79 1.74 2ouqB1 LYS 718 HG2 -0.06 -0.10 -0.04 -0.04 1.46 1.21 2ouqB1 LYS 718 HG3 -0.00 -0.03 0.12 -0.04 1.46 1.50 2ouqB1 LYS 718 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2ouqB1 LYS 718 HD3 -0.04 0.03 -0.08 -0.04 1.68 1.56 2ouqB1 LYS 718 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 2ouqB1 LYS 718 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2ouqB1 LYS 719 H -0.09 0.30 0.01 -0.55 8.42 8.09 2ouqB1 LYS 719 HA -0.01 0.23 0.90 -0.75 4.32 4.68 2ouqB1 LYS 719 HB2 -0.07 0.04 0.03 -0.04 1.87 1.83 2ouqB1 LYS 719 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.81 2ouqB1 LYS 719 HG2 -0.16 -0.01 -0.10 -0.04 1.46 1.15 2ouqB1 LYS 719 HG3 -0.34 0.10 -0.30 -0.04 1.46 0.88 2ouqB1 LYS 719 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.49 2ouqB1 LYS 719 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.52 2ouqB1 LYS 719 HE2 -0.50 -0.07 0.00 -0.04 2.99 2.38 2ouqB1 LYS 719 HE3 -0.52 0.36 0.07 -0.04 2.99 2.86 2ouqB1 ASP 720 H -0.02 0.13 -0.06 -0.55 8.40 7.90 2ouqB1 ASP 720 HA 0.01 0.13 0.41 -0.75 4.63 4.42 2ouqB1 ASP 720 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 2ouqB1 ASP 720 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 2ouqB1 GLU 721 H 0.01 0.13 -0.36 -0.55 8.60 7.83 2ouqB1 GLU 721 HA 0.03 0.23 0.88 -0.75 4.29 4.68 2ouqB1 GLU 721 HB2 0.05 0.07 -0.02 -0.04 2.09 2.15 2ouqB1 GLU 721 HB3 0.06 -0.05 0.11 -0.04 1.99 2.07 2ouqB1 GLU 721 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 2ouqB1 GLU 721 HG3 0.03 0.06 -0.06 -0.04 2.34 2.33 2ouqB1 VAL 722 H -0.05 0.45 -0.30 -0.55 8.24 7.79 2ouqB1 VAL 722 HA -0.26 0.01 0.34 -0.75 4.13 3.47 2ouqB1 VAL 722 HB -0.04 0.13 0.09 -0.04 2.12 2.25 2ouqB1 VAL 722 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.58 2ouqB1 VAL 722 HG23 -0.29 -0.02 0.07 -0.04 0.95 0.67 2ouqB1 PRO 723 HA -0.27 0.06 0.49 -0.51 4.44 4.22 2ouqB1 PRO 723 HB2 0.13 0.05 0.01 -0.04 2.28 2.43 2ouqB1 PRO 723 HB3 0.38 0.03 0.07 -0.04 2.02 2.45 2ouqB1 PRO 723 HG2 0.16 0.12 0.02 -0.04 2.03 2.29 2ouqB1 PRO 723 HG3 0.29 0.03 0.02 -0.04 2.03 2.33 2ouqB1 PRO 723 HD2 0.05 0.22 -0.17 -0.04 3.68 3.74 2ouqB1 PRO 723 HD3 0.04 0.15 0.03 -0.04 3.65 3.83 2ouqB1 GLN 724 H 0.02 0.24 -0.23 -0.55 8.47 7.96 2ouqB1 GLN 724 HA 0.02 0.04 0.44 -0.75 4.36 4.10 2ouqB1 GLN 724 HB2 0.04 0.13 0.13 -0.04 2.15 2.41 2ouqB1 GLN 724 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 2ouqB1 GLN 724 HG2 0.04 0.00 0.04 -0.04 2.40 2.45 2ouqB1 GLN 724 HG3 0.04 0.01 0.10 -0.04 2.39 2.50 2ouqB1 GLN 724 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2ouqB1 GLN 724 HE22 0.03 0.06 0.04 -0.04 7.69 7.78 2ouqB1 GLY 725 H 0.06 0.52 -0.16 -0.55 8.43 8.30 2ouqB1 GLY 725 HA2 0.04 0.00 0.40 -0.51 4.01 3.95 2ouqB1 GLY 725 HA3 0.18 0.07 0.29 -0.51 4.01 4.04 2ouqB1 GLN 726 H -0.22 0.52 -0.18 -0.55 8.47 8.04 2ouqB1 GLN 726 HA -0.12 -0.01 0.42 -0.75 4.36 3.90 2ouqB1 GLN 726 HB2 -1.25 0.18 0.23 -0.04 2.15 1.27 2ouqB1 GLN 726 HB3 -1.56 -0.04 0.03 -0.04 2.02 0.40 2ouqB1 GLN 726 HG2 -0.61 0.24 0.12 -0.04 2.40 2.12 2ouqB1 GLN 726 HG3 -2.15 -0.05 0.05 -0.04 2.39 0.21 2ouqB1 GLN 726 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.94 2ouqB1 GLN 726 HE22 -0.05 0.00 0.01 -0.04 7.69 7.61 2ouqB1 LEU 727 H -0.19 0.52 -0.07 -0.55 8.37 8.09 2ouqB1 LEU 727 HA -0.07 -0.00 0.40 -0.75 4.35 3.92 2ouqB1 LEU 727 HB2 0.02 0.02 0.08 -0.04 1.64 1.71 2ouqB1 LEU 727 HB3 0.00 0.10 0.14 -0.04 1.64 1.85 2ouqB1 LEU 727 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 2ouqB1 LEU 727 HD13 0.04 -0.01 0.06 -0.04 0.93 0.97 2ouqB1 LEU 727 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 2ouqB1 GLY 728 H 0.02 0.55 -0.25 -0.55 8.43 8.21 2ouqB1 GLY 728 HA2 0.06 -0.00 0.41 -0.51 4.01 3.96 2ouqB1 GLY 728 HA3 0.06 0.06 0.31 -0.51 4.01 3.92 2ouqB1 PHE 729 H 0.21 0.68 -0.06 -0.55 8.34 8.62 2ouqB1 PHE 729 HA 0.05 -0.02 0.44 -0.75 4.62 4.33 2ouqB1 PHE 729 HB2 -0.03 0.05 0.13 -0.04 3.15 3.27 2ouqB1 PHE 729 HB3 0.09 0.12 0.22 -0.04 3.06 3.45 2ouqB1 PHE 729 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.21 2ouqB1 PHE 729 HE2 -0.08 0.02 0.00 -0.04 7.38 7.28 2ouqB1 PHE 729 HZ -0.10 0.04 -0.02 -0.04 7.32 7.20 2ouqB1 TYR 730 H 0.49 0.76 -0.00 -0.55 8.29 8.99 2ouqB1 TYR 730 HA 0.01 -0.11 0.47 -0.75 4.56 4.17 2ouqB1 TYR 730 HB2 0.10 0.12 0.19 -0.04 3.06 3.44 2ouqB1 TYR 730 HB3 0.11 -0.03 -0.00 -0.04 2.98 3.01 2ouqB1 TYR 730 HD2 0.19 0.11 0.06 -0.04 7.15 7.47 2ouqB1 TYR 730 HE2 0.23 0.07 0.04 -0.04 6.85 7.15 2ouqB1 ASN 731 H 0.14 0.56 -0.09 -0.55 8.53 8.60 2ouqB1 ASN 731 HA 0.08 0.00 0.41 -0.75 4.76 4.50 2ouqB1 ASN 731 HB2 0.06 0.10 0.15 -0.04 2.88 3.15 2ouqB1 ASN 731 HB3 0.05 -0.03 0.01 -0.04 2.79 2.78 2ouqB1 ASN 731 HD21 0.06 -0.08 0.01 -0.04 7.03 6.98 2ouqB1 ASN 731 HD22 0.06 0.13 -0.00 -0.04 7.74 7.89 2ouqB1 ALA 732 H 0.02 0.50 -0.13 -0.55 8.40 8.24 2ouqB1 ALA 732 HA 0.04 0.09 0.65 -0.75 4.34 4.37 2ouqB1 ALA 732 HB3 0.03 -0.02 0.09 -0.04 1.41 1.46 2ouqB1 VAL 733 H -0.23 0.59 -0.00 -0.55 8.24 8.05 2ouqB1 VAL 733 HA 0.02 0.20 1.09 -0.75 4.13 4.69 2ouqB1 VAL 733 HB -1.37 0.00 0.17 -0.04 2.12 0.89 2ouqB1 VAL 733 HG13 -0.48 -0.02 -0.10 -0.04 0.97 0.33 2ouqB1 VAL 733 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2ouqB1 ALA 734 H -0.57 0.28 0.18 -0.55 8.40 7.74 2ouqB1 ALA 734 HA -0.30 0.02 0.37 -0.75 4.34 3.68 2ouqB1 ALA 734 HB3 -0.19 -0.01 0.10 -0.04 1.41 1.28 2ouqB1 ILE 735 H 0.01 0.76 0.09 -0.55 8.25 8.56 2ouqB1 ILE 735 HA 0.13 -0.02 0.34 -0.75 4.18 3.87 2ouqB1 ILE 735 HB 0.06 0.19 0.07 -0.04 1.89 2.18 2ouqB1 ILE 735 HG12 0.18 -0.02 -0.08 -0.04 1.49 1.52 2ouqB1 ILE 735 HG13 0.13 -0.02 -0.11 -0.04 1.21 1.17 2ouqB1 ILE 735 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.74 2ouqB1 ILE 735 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.86 2ouqB1 PRO 736 HA 0.02 -0.00 0.40 -0.51 4.44 4.35 2ouqB1 PRO 736 HB2 0.10 0.09 -0.03 -0.04 2.28 2.40 2ouqB1 PRO 736 HB3 0.04 -0.03 0.03 -0.04 2.02 2.01 2ouqB1 PRO 736 HG2 0.06 0.20 -0.12 -0.04 2.03 2.13 2ouqB1 PRO 736 HG3 0.04 -0.02 -0.01 -0.04 2.03 2.00 2ouqB1 PRO 736 HD2 -0.02 0.13 -0.69 -0.04 3.68 3.06 2ouqB1 PRO 736 HD3 0.02 0.16 -0.09 -0.04 3.65 3.70 2ouqB1 CYS 737 H -0.07 0.53 -0.28 -0.55 8.50 8.14 2ouqB1 CYS 737 HA 0.03 -0.02 0.40 -0.75 4.58 4.23 2ouqB1 CYS 737 HB2 -0.49 0.02 0.06 -0.04 2.97 2.52 2ouqB1 CYS 737 HB3 -0.55 0.18 0.17 -0.04 2.97 2.73 2ouqB1 TYR 738 H -0.18 0.61 -0.02 -0.55 8.29 8.15 2ouqB1 TYR 738 HA -0.05 0.03 0.41 -0.75 4.56 4.19 2ouqB1 TYR 738 HB2 -0.04 0.08 0.01 -0.04 3.06 3.07 2ouqB1 TYR 738 HB3 -0.06 -0.10 -0.03 -0.04 2.98 2.75 2ouqB1 TYR 738 HD2 -0.07 0.02 -0.10 -0.04 7.15 6.95 2ouqB1 TYR 738 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 2ouqB1 THR 739 H 0.03 0.48 -0.38 -0.55 8.28 7.87 2ouqB1 THR 739 HA 0.02 0.03 0.52 -0.75 4.39 4.20 2ouqB1 THR 739 HB 0.01 0.07 0.15 -0.04 4.32 4.52 2ouqB1 THR 739 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2ouqB1 THR 740 H -0.03 0.63 -0.00 -0.55 8.28 8.34 2ouqB1 THR 740 HA -0.11 0.03 0.41 -0.75 4.39 3.96 2ouqB1 THR 740 HB -0.04 0.11 0.14 -0.04 4.32 4.48 2ouqB1 THR 740 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 2ouqB1 LEU 741 H -0.04 0.54 -0.17 -0.55 8.37 8.14 2ouqB1 LEU 741 HA -0.04 -0.00 0.32 -0.75 4.35 3.88 2ouqB1 LEU 741 HB2 -0.04 0.07 0.02 -0.04 1.64 1.64 2ouqB1 LEU 741 HB3 0.03 0.02 0.06 -0.04 1.64 1.70 2ouqB1 LEU 741 HG 0.02 0.02 -0.24 -0.04 1.64 1.40 2ouqB1 LEU 741 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2ouqB1 LEU 741 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.86 2ouqB1 THR 742 H -0.02 0.47 -0.41 -0.55 8.28 7.77 2ouqB1 THR 742 HA -0.03 0.09 0.14 -0.75 4.39 3.84 2ouqB1 THR 742 HB -0.03 0.13 0.13 -0.04 4.32 4.51 2ouqB1 THR 742 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2ouqB1 GLN 743 H -0.14 0.36 -0.39 -0.55 8.47 7.74 2ouqB1 GLN 743 HA -0.19 -0.00 0.37 -0.75 4.36 3.78 2ouqB1 GLN 743 HB2 -0.54 0.10 0.12 -0.04 2.15 1.79 2ouqB1 GLN 743 HB3 -1.17 -0.07 0.02 -0.04 2.02 0.76 2ouqB1 GLN 743 HG2 -0.11 -0.08 0.00 -0.04 2.40 2.17 2ouqB1 GLN 743 HG3 -0.14 0.54 0.11 -0.04 2.39 2.86 2ouqB1 GLN 743 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 2ouqB1 GLN 743 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.61 2ouqB1 ILE 744 H -0.20 0.44 -0.19 -0.55 8.25 7.74 2ouqB1 ILE 744 HA -0.11 0.05 0.56 -0.75 4.18 3.92 2ouqB1 ILE 744 HB -0.06 0.07 0.09 -0.04 1.89 1.95 2ouqB1 ILE 744 HG12 -0.07 -0.05 -0.03 -0.04 1.49 1.30 2ouqB1 ILE 744 HG13 -0.26 0.08 -0.01 -0.04 1.21 0.98 2ouqB1 ILE 744 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.78 2ouqB1 ILE 744 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.68 2ouqB1 LEU 745 H -0.04 0.71 -0.15 -0.55 8.37 8.34 2ouqB1 LEU 745 HA 0.03 0.15 0.83 -0.75 4.35 4.60 2ouqB1 LEU 745 HB2 0.05 -0.01 0.14 -0.04 1.64 1.78 2ouqB1 LEU 745 HB3 0.09 -0.03 0.06 -0.04 1.64 1.72 2ouqB1 LEU 745 HG 0.06 -0.05 -0.22 -0.04 1.64 1.40 2ouqB1 LEU 745 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.00 2ouqB1 LEU 745 HD23 0.08 0.07 -0.08 -0.04 0.89 0.92 2ouqB1 PRO 746 HA -0.01 0.14 0.47 -0.51 4.44 4.53 2ouqB1 PRO 746 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 2ouqB1 PRO 746 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 2ouqB1 PRO 746 HG2 0.03 -0.04 0.06 -0.04 2.03 2.03 2ouqB1 PRO 746 HG3 0.01 0.15 0.07 -0.04 2.03 2.22 2ouqB1 PRO 746 HD2 0.02 0.04 0.10 -0.04 3.68 3.80 2ouqB1 PRO 746 HD3 0.00 0.25 -0.50 -0.04 3.65 3.36 2ouqB1 PRO 747 HA 0.05 0.02 0.51 -0.51 4.44 4.51 2ouqB1 PRO 747 HB2 0.12 0.05 -0.04 -0.04 2.28 2.37 2ouqB1 PRO 747 HB3 0.10 0.01 0.19 -0.04 2.02 2.27 2ouqB1 PRO 747 HG2 0.06 0.12 0.11 -0.04 2.03 2.29 2ouqB1 PRO 747 HG3 0.05 -0.05 0.07 -0.04 2.03 2.06 2ouqB1 PRO 747 HD2 0.06 0.08 -0.21 -0.04 3.68 3.56 2ouqB1 PRO 747 HD3 0.04 0.09 0.05 -0.04 3.65 3.78 2ouqB1 THR 748 H -0.00 0.71 -0.34 -0.55 8.28 8.10 2ouqB1 THR 748 HA -0.38 0.11 0.61 -0.75 4.39 3.98 2ouqB1 THR 748 HB -0.16 -0.12 0.11 -0.04 4.32 4.11 2ouqB1 THR 748 HG23 0.10 0.01 -0.04 -0.04 1.22 1.24 2ouqB1 GLU 749 H -0.07 0.49 -0.38 -0.55 8.60 8.09 2ouqB1 GLU 749 HA -0.08 -0.00 0.37 -0.75 4.29 3.83 2ouqB1 GLU 749 HB2 -0.03 0.20 0.18 -0.04 2.09 2.40 2ouqB1 GLU 749 HB3 -0.03 0.03 0.08 -0.04 1.99 2.02 2ouqB1 GLU 749 HG2 -0.03 -0.14 -0.17 -0.04 2.34 1.95 2ouqB1 GLU 749 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 2ouqB1 PRO 750 HA -0.05 -0.01 0.42 -0.51 4.44 4.28 2ouqB1 PRO 750 HB2 -0.26 0.05 0.01 -0.04 2.28 2.04 2ouqB1 PRO 750 HB3 0.09 -0.04 0.09 -0.04 2.02 2.12 2ouqB1 PRO 750 HG2 0.15 0.11 0.09 -0.04 2.03 2.34 2ouqB1 PRO 750 HG3 0.04 -0.01 0.06 -0.04 2.03 2.07 2ouqB1 PRO 750 HD2 -0.35 0.21 -0.15 -0.04 3.68 3.35 2ouqB1 PRO 750 HD3 -0.06 0.10 0.02 -0.04 3.65 3.67 2ouqB1 LEU 751 H -0.48 0.51 -0.32 -0.55 8.37 7.53 2ouqB1 LEU 751 HA -0.27 0.08 0.45 -0.75 4.35 3.86 2ouqB1 LEU 751 HB2 -0.26 0.16 0.13 -0.04 1.64 1.63 2ouqB1 LEU 751 HB3 -0.64 -0.04 -0.03 -0.04 1.64 0.90 2ouqB1 LEU 751 HG -0.90 -0.04 0.03 -0.04 1.64 0.69 2ouqB1 LEU 751 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2ouqB1 LEU 751 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 2ouqB1 LEU 752 H -0.15 0.32 -0.05 -0.55 8.37 7.95 2ouqB1 LEU 752 HA -0.06 0.01 0.39 -0.75 4.35 3.93 2ouqB1 LEU 752 HB2 0.04 0.12 -0.02 -0.04 1.64 1.74 2ouqB1 LEU 752 HB3 -0.03 0.12 0.15 -0.04 1.64 1.84 2ouqB1 LEU 752 HG 0.01 -0.04 -0.25 -0.04 1.64 1.32 2ouqB1 LEU 752 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.86 2ouqB1 LEU 752 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2ouqB1 LYS 753 H -0.07 0.61 -0.08 -0.55 8.42 8.33 2ouqB1 LYS 753 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 2ouqB1 LYS 753 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 2ouqB1 LYS 753 HB3 -0.03 0.09 0.12 -0.04 1.79 1.93 2ouqB1 LYS 753 HG2 -0.01 -0.01 -0.31 -0.04 1.46 1.09 2ouqB1 LYS 753 HG3 -0.00 -0.04 0.00 -0.04 1.46 1.38 2ouqB1 LYS 753 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2ouqB1 LYS 753 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 2ouqB1 LYS 753 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2ouqB1 LYS 753 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2ouqB1 ALA 754 H -0.06 0.63 -0.17 -0.55 8.40 8.25 2ouqB1 ALA 754 HA 0.01 -0.07 0.44 -0.75 4.34 3.97 2ouqB1 ALA 754 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2ouqB1 CYS 755 H -0.09 0.53 -0.20 -0.55 8.50 8.19 2ouqB1 CYS 755 HA 0.15 0.30 0.50 -0.75 4.58 4.77 2ouqB1 CYS 755 HB2 -0.24 0.07 0.03 -0.04 2.97 2.78 2ouqB1 CYS 755 HB3 0.00 0.09 0.15 -0.04 2.97 3.17 2ouqB1 ARG 756 H 0.05 0.64 -0.10 -0.55 8.46 8.50 2ouqB1 ARG 756 HA 0.12 -0.02 0.44 -0.75 4.34 4.12 2ouqB1 ARG 756 HB2 0.03 0.16 0.15 -0.04 1.90 2.20 2ouqB1 ARG 756 HB3 0.03 -0.08 0.01 -0.04 1.80 1.72 2ouqB1 ARG 756 HG2 0.06 -0.07 0.01 -0.04 1.67 1.64 2ouqB1 ARG 756 HG3 0.06 0.13 0.04 -0.04 1.67 1.85 2ouqB1 ARG 756 HD2 0.02 0.02 -0.11 -0.04 3.22 3.10 2ouqB1 ARG 756 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 2ouqB1 ASP 757 H 0.03 0.55 -0.17 -0.55 8.40 8.27 2ouqB1 ASP 757 HA -0.05 -0.01 0.44 -0.75 4.63 4.26 2ouqB1 ASP 757 HB2 0.01 0.19 0.19 -0.04 2.71 3.06 2ouqB1 ASP 757 HB3 -0.04 -0.10 0.02 -0.04 2.70 2.53 2ouqB1 ASN 758 H 0.11 0.67 -0.12 -0.55 8.53 8.64 2ouqB1 ASN 758 HA -0.18 -0.06 0.48 -0.75 4.76 4.25 2ouqB1 ASN 758 HB2 0.46 0.28 0.20 -0.04 2.88 3.78 2ouqB1 ASN 758 HB3 0.43 -0.12 0.01 -0.04 2.79 3.07 2ouqB1 ASN 758 HD21 0.21 0.50 -0.14 -0.04 7.03 7.56 2ouqB1 ASN 758 HD22 0.28 0.46 -0.10 -0.04 7.74 8.33 2ouqB1 LEU 759 H 0.14 0.52 -0.22 -0.55 8.37 8.27 2ouqB1 LEU 759 HA -0.13 -0.02 0.44 -0.75 4.35 3.88 2ouqB1 LEU 759 HB2 0.27 0.13 0.14 -0.04 1.64 2.14 2ouqB1 LEU 759 HB3 0.07 0.16 0.20 -0.04 1.64 2.03 2ouqB1 LEU 759 HG 0.07 -0.05 0.06 -0.04 1.64 1.67 2ouqB1 LEU 759 HD13 0.16 -0.00 -0.05 -0.04 0.93 0.99 2ouqB1 LEU 759 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.70 2ouqB1 SER 760 H -0.06 0.64 -0.14 -0.55 8.46 8.35 2ouqB1 SER 760 HA -0.08 -0.02 0.38 -0.75 4.49 4.01 2ouqB1 SER 760 HB2 -0.07 0.03 0.14 -0.04 3.95 4.01 2ouqB1 SER 760 HB3 -0.15 0.25 0.20 -0.04 3.93 4.19 2ouqB1 GLN 761 H -0.44 0.39 -0.30 -0.55 8.47 7.58 2ouqB1 GLN 761 HA -0.64 0.00 0.45 -0.75 4.36 3.42 2ouqB1 GLN 761 HB2 -1.69 0.16 0.18 -0.04 2.15 0.76 2ouqB1 GLN 761 HB3 -2.96 -0.08 0.03 -0.04 2.02 -1.03 2ouqB1 GLN 761 HG2 -0.62 0.24 0.08 -0.04 2.40 2.07 2ouqB1 GLN 761 HG3 -1.11 -0.08 0.03 -0.04 2.39 1.18 2ouqB1 GLN 761 HE21 -0.54 0.02 -0.01 -0.04 6.97 6.40 2ouqB1 GLN 761 HE22 -2.37 -0.02 0.01 -0.04 7.69 5.27 2ouqB1 TRP 762 H -0.33 0.59 -0.12 -0.55 7.97 7.56 2ouqB1 TRP 762 HA -0.04 -0.02 0.50 -0.75 4.62 4.31 2ouqB1 TRP 762 HB2 -0.23 0.18 0.21 -0.04 3.23 3.36 2ouqB1 TRP 762 HB3 -0.07 -0.04 0.05 -0.04 3.23 3.13 2ouqB1 TRP 762 HD1 -0.74 0.02 -0.18 -0.04 7.22 6.28 2ouqB1 TRP 762 HE1 0.26 0.01 -0.09 -0.04 10.20 10.34 2ouqB1 TRP 762 HE3 0.16 -0.07 0.12 -0.04 7.59 7.75 2ouqB1 TRP 762 HZ2 0.16 0.07 -0.11 -0.04 7.44 7.52 2ouqB1 TRP 762 HZ3 0.17 -0.02 0.02 -0.04 7.13 7.26 2ouqB1 TRP 762 HH2 0.05 0.04 0.06 -0.04 7.19 7.30 2ouqB1 GLU 763 H 0.01 0.54 -0.13 -0.55 8.60 8.47 2ouqB1 GLU 763 HA 0.06 0.00 0.41 -0.75 4.29 4.00 2ouqB1 GLU 763 HB2 -0.04 0.21 0.16 -0.04 2.09 2.37 2ouqB1 GLU 763 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.89 2ouqB1 GLU 763 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2ouqB1 GLU 763 HG3 0.02 0.13 0.04 -0.04 2.34 2.49 2ouqB1 LYS 764 H -0.12 0.43 -0.27 -0.55 8.42 7.91 2ouqB1 LYS 764 HA -0.04 0.07 0.34 -0.75 4.32 3.93 2ouqB1 LYS 764 HB2 -0.22 0.18 0.13 -0.04 1.87 1.91 2ouqB1 LYS 764 HB3 -0.10 -0.14 -0.11 -0.04 1.79 1.40 2ouqB1 LYS 764 HG2 -0.09 -0.03 -0.02 -0.04 1.46 1.29 2ouqB1 LYS 764 HG3 -0.14 0.21 0.07 -0.04 1.46 1.56 2ouqB1 LYS 764 HD2 -0.28 -0.01 -0.05 -0.04 1.69 1.31 2ouqB1 LYS 764 HD3 -0.15 -0.03 -0.07 -0.04 1.68 1.39 2ouqB1 LYS 764 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.80 2ouqB1 LYS 764 HE3 -0.13 0.03 -0.07 -0.04 2.99 2.78 2ouqB1 VAL 765 H -0.02 0.51 -0.17 -0.55 8.24 8.01 2ouqB1 VAL 765 HA 0.07 -0.18 0.49 -0.75 4.13 3.75 2ouqB1 VAL 765 HB 0.31 0.15 0.21 -0.04 2.12 2.74 2ouqB1 VAL 765 HG13 0.23 -0.01 -0.06 -0.04 0.97 1.09 2ouqB1 VAL 765 HG23 0.13 0.06 0.08 -0.04 0.95 1.19 2ouqB1 ILE 766 H 0.12 0.59 -0.10 -0.55 8.25 8.30 2ouqB1 ILE 766 HA 0.09 0.00 0.43 -0.75 4.18 3.95 2ouqB1 ILE 766 HB 0.07 0.14 0.16 -0.04 1.89 2.22 2ouqB1 ILE 766 HG12 0.10 -0.13 -0.09 -0.04 1.49 1.33 2ouqB1 ILE 766 HG13 0.18 0.15 0.04 -0.04 1.21 1.54 2ouqB1 ILE 766 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 2ouqB1 ILE 766 HD13 0.07 0.01 -0.18 -0.04 0.88 0.74 2ouqB1 ARG 767 H 0.03 0.50 -0.24 -0.55 8.46 8.20 2ouqB1 ARG 767 HA 0.02 0.07 0.56 -0.75 4.34 4.24 2ouqB1 ARG 767 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 2ouqB1 ARG 767 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 2ouqB1 ARG 767 HG2 0.01 -0.03 0.00 -0.04 1.67 1.62 2ouqB1 ARG 767 HG3 0.01 0.04 -0.01 -0.04 1.67 1.68 2ouqB1 ARG 767 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2ouqB1 ARG 767 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2ouqB1 GLY 768 H 0.04 0.34 -0.75 -0.55 8.43 7.51 2ouqB1 GLY 768 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 2ouqB1 GLY 768 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 2ouqB1 GLU 769 H 0.01 0.42 0.12 -0.55 8.60 8.60 2ouqB1 GLU 769 HA -0.00 0.23 0.91 -0.75 4.29 4.68 2ouqB1 GLU 769 HB2 -0.04 -0.10 -0.07 -0.04 2.09 1.83 2ouqB1 GLU 769 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.95 2ouqB1 GLU 769 HG2 -0.01 0.13 -0.32 -0.04 2.34 2.10 2ouqB1 GLU 769 HG3 -0.01 0.05 -0.46 -0.04 2.34 1.88 2ouqB1 GLU 770 H 0.02 0.06 -0.11 -0.55 8.60 8.02 2ouqB1 GLU 770 HA 0.05 0.02 0.10 -0.75 4.29 3.71 2ouqB1 GLU 770 HB2 0.08 -0.00 0.03 -0.04 2.09 2.15 2ouqB1 GLU 770 HB3 0.06 0.01 -0.04 -0.04 1.99 1.98 2ouqB1 GLU 770 HG2 0.02 -0.01 -0.59 -0.04 2.34 1.72 2ouqB1 GLU 770 HG3 0.03 0.10 -0.07 -0.04 2.34 2.36