============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 2 0.900 52.252 176.072 30.599 -99.200 -91.000 PHE 10 1.000 54.873 164.530 40.678 -99.200 -91.000 HIS 16 0.900 47.438 174.411 36.962 -99.200 -91.000 HIS 17 0.900 49.399 166.382 31.560 -99.200 -91.000 TYR 19 0.840 39.596 171.469 33.751 -99.200 -91.000 HIS 24 0.900 36.649 171.045 30.215 -99.200 -91.000 TYR 33 0.840 31.343 165.366 32.004 -99.200 -91.000 PHE 38 1.000 29.345 159.914 28.884 -99.200 -91.000 PHE 40 1.000 25.705 156.896 20.900 -99.200 -91.000 TYR 45 0.840 28.568 161.293 18.085 -99.200 -91.000 PHE 50 1.000 28.376 152.140 20.057 -99.200 -91.000 HIS 57 0.900 33.756 160.050 27.010 -99.200 -91.000 PHE 58 1.000 30.688 153.326 23.855 -99.200 -91.000 TYR 59 0.840 27.379 151.168 30.374 -99.200 -91.000 TRP 98 1.040 41.463 138.067 35.716 -99.200 -91.000 TRP6 98 1.020 41.644 135.707 35.627 -99.200 -91.000 TYR 114 0.840 47.570 143.975 49.057 -99.200 -91.000 PHE 118 1.000 51.486 133.727 47.870 -99.200 -91.000 PHE 120 1.000 44.518 137.618 39.788 -99.200 -91.000 HIS 122 0.900 51.476 131.494 44.610 -99.200 -91.000 HIS 123 0.900 45.628 129.962 46.892 -99.200 -91.000 PHE 128 1.000 40.054 129.865 36.128 -99.200 -91.000 HIS 134 0.900 56.303 133.693 44.359 -99.200 -91.000 TYR 155 0.840 52.420 142.179 39.867 -99.200 -91.000 PHE 156 1.000 59.964 143.968 39.300 -99.200 -91.000 HIS 165 0.900 65.022 142.192 48.185 -99.200 -91.000 HIS 179 0.900 65.537 135.965 28.055 -99.200 -91.000 TYR 189 0.840 54.797 149.781 50.555 -99.200 -91.000 TYR 193 0.840 57.167 164.024 45.311 -99.200 -91.000 HIS 207 0.900 50.945 153.981 41.174 -99.200 -91.000 TYR 211 0.840 52.469 156.591 50.979 -99.200 -91.000 HIS 215 0.900 43.790 163.711 51.837 -99.200 -91.000 HIS 249 0.900 32.335 160.600 45.808 -99.200 -91.000 HIS 268 0.900 52.759 160.368 54.446 -99.200 -91.000 PHE 278 1.000 62.678 156.929 69.686 -99.200 -91.000 HIS 289 0.900 63.962 144.929 58.119 -99.200 -91.000 TYR 290 0.840 62.892 155.395 56.382 -99.200 -91.000 PHE 296 1.000 66.698 149.423 52.927 -99.200 -91.000 TYR 299 0.840 72.056 155.232 51.669 -99.200 -91.000 PHE 315 1.000 59.430 148.752 65.290 -99.200 -91.000 PHE 327 1.000 55.535 149.554 69.209 -99.200 -91.000 PHE 334 1.000 52.836 155.436 64.600 -99.200 -91.000 HIS 349 0.900 52.999 141.721 66.517 -99.200 -91.000 HIS 355 0.900 50.187 137.015 57.411 -99.200 -91.000 TYR 358 0.840 49.818 131.859 58.322 -99.200 -91.000 HIS 365 0.900 57.918 128.480 53.490 -99.200 -91.000 TYR 366 0.840 54.586 135.717 52.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ukjB1 MET 501 HA 0.07 0.18 0.18 -0.75 4.52 4.20 1ukjB1 MET 501 HB2 -0.15 -0.05 0.01 -0.04 2.15 1.92 1ukjB1 MET 501 HB3 -0.12 -0.05 0.16 -0.04 2.03 1.98 1ukjB1 MET 501 HG2 -0.07 -0.10 0.07 -0.04 2.63 2.49 1ukjB1 MET 501 HG3 -0.06 0.07 0.18 -0.04 2.56 2.71 1ukjB1 MET 501 HE3 -0.05 -0.02 0.02 -0.04 2.10 2.01 1ukjB1 HIS 502 H -0.41 0.26 0.06 -0.55 8.41 7.78 1ukjB1 HIS 502 HA -0.07 0.11 0.92 -0.75 4.63 4.83 1ukjB1 HIS 502 HB2 -0.17 0.07 0.12 -0.04 3.26 3.23 1ukjB1 HIS 502 HB3 -0.07 -0.07 0.04 -0.04 3.20 3.06 1ukjB1 HIS 502 HD2 -0.06 0.02 -0.02 -0.04 6.97 6.86 1ukjB1 HIS 502 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 1ukjB1 GLY 503 H 0.10 0.23 0.03 -0.55 8.43 8.25 1ukjB1 GLY 503 HA2 0.17 0.15 0.59 -0.51 4.01 4.40 1ukjB1 GLY 503 HA3 0.13 0.02 0.33 -0.51 4.01 3.98 1ukjB1 SER 504 H 0.19 0.13 0.04 -0.55 8.46 8.28 1ukjB1 SER 504 HA 0.09 0.07 0.37 -0.75 4.49 4.27 1ukjB1 SER 504 HB2 0.12 -0.07 0.14 -0.04 3.95 4.09 1ukjB1 SER 504 HB3 0.06 0.09 0.08 -0.04 3.93 4.13 1ukjB1 ASN 505 H 0.20 -0.12 -1.20 -0.55 8.53 6.86 1ukjB1 ASN 505 HA 0.05 0.01 0.31 -0.75 4.76 4.37 1ukjB1 ASN 505 HB2 0.28 0.03 -0.25 -0.04 2.88 2.89 1ukjB1 ASN 505 HB3 0.08 0.08 0.10 -0.04 2.79 3.01 1ukjB1 ASN 505 HD21 -0.09 0.02 -0.02 -0.04 7.03 6.91 1ukjB1 ASN 505 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 1ukjB1 LYS 506 H 0.01 0.20 0.04 -0.55 8.42 8.11 1ukjB1 LYS 506 HA 0.03 0.04 0.34 -0.75 4.32 3.97 1ukjB1 LYS 506 HB2 0.02 -0.02 -0.05 -0.04 1.87 1.78 1ukjB1 LYS 506 HB3 0.03 0.24 -0.19 -0.04 1.79 1.83 1ukjB1 LYS 506 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 1ukjB1 LYS 506 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1ukjB1 LYS 506 HD2 0.02 0.05 -0.04 -0.04 1.69 1.67 1ukjB1 LYS 506 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.52 1ukjB1 LYS 506 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ukjB1 LYS 506 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1ukjB1 LEU 507 H 0.03 0.73 -0.95 -0.55 8.37 7.63 1ukjB1 LEU 507 HA 0.01 0.11 0.64 -0.75 4.35 4.35 1ukjB1 LEU 507 HB2 0.02 0.21 0.03 -0.04 1.64 1.86 1ukjB1 LEU 507 HB3 -0.02 -0.09 -0.07 -0.04 1.64 1.42 1ukjB1 LEU 507 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 1ukjB1 LEU 507 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 1ukjB1 LEU 507 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 1ukjB1 PRO 508 HA -0.04 0.04 0.42 -0.51 4.44 4.35 1ukjB1 PRO 508 HB2 0.05 0.09 -0.13 -0.04 2.28 2.26 1ukjB1 PRO 508 HB3 -0.04 0.07 -0.05 -0.04 2.02 1.96 1ukjB1 PRO 508 HG2 0.10 -0.32 -0.06 -0.04 2.03 1.71 1ukjB1 PRO 508 HG3 -0.05 0.10 -0.03 -0.04 2.03 2.00 1ukjB1 PRO 508 HD2 0.06 -0.02 -0.32 -0.04 3.68 3.36 1ukjB1 PRO 508 HD3 0.03 0.23 -0.10 -0.04 3.65 3.76 1ukjB1 GLY 509 H 0.02 0.06 0.13 -0.55 8.43 8.09 1ukjB1 GLY 509 HA2 0.09 0.16 0.31 -0.51 4.01 4.06 1ukjB1 GLY 509 HA3 0.08 -0.02 0.32 -0.51 4.01 3.88 1ukjB1 PHE 510 H 0.26 0.18 0.15 -0.55 8.34 8.37 1ukjB1 PHE 510 HA 0.05 0.17 0.39 -0.75 4.62 4.47 1ukjB1 PHE 510 HB2 0.09 0.11 0.17 -0.04 3.15 3.49 1ukjB1 PHE 510 HB3 0.12 -0.16 0.20 -0.04 3.06 3.18 1ukjB1 PHE 510 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.21 1ukjB1 PHE 510 HE2 -0.01 0.11 -0.10 -0.04 7.38 7.34 1ukjB1 PHE 510 HZ 0.08 -0.07 -0.17 -0.04 7.32 7.12 1ukjB1 ALA 511 H 0.32 0.13 0.02 -0.55 8.40 8.32 1ukjB1 ALA 511 HA 0.14 0.07 0.31 -0.75 4.34 4.11 1ukjB1 ALA 511 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 1ukjB1 THR 512 H 0.10 -0.01 -0.71 -0.55 8.28 7.11 1ukjB1 THR 512 HA 0.17 0.07 0.39 -0.75 4.39 4.27 1ukjB1 THR 512 HB 0.07 0.23 -0.01 -0.04 4.32 4.57 1ukjB1 THR 512 HG23 0.07 0.06 -0.00 -0.04 1.22 1.31 1ukjB1 ARG 513 H 0.02 0.57 0.01 -0.55 8.46 8.51 1ukjB1 ARG 513 HA 0.13 -0.09 0.64 -0.75 4.34 4.27 1ukjB1 ARG 513 HB2 -0.13 0.13 0.13 -0.04 1.90 1.99 1ukjB1 ARG 513 HB3 -0.05 -0.02 0.05 -0.04 1.80 1.74 1ukjB1 ARG 513 HG2 0.16 -0.21 0.11 -0.04 1.67 1.68 1ukjB1 ARG 513 HG3 0.05 0.22 -0.09 -0.04 1.67 1.81 1ukjB1 ARG 513 HD2 -0.06 0.05 0.00 -0.04 3.22 3.17 1ukjB1 ARG 513 HD3 0.10 -0.35 -0.05 -0.04 3.22 2.88 1ukjB1 ALA 514 H -0.15 0.58 -0.16 -0.55 8.40 8.12 1ukjB1 ALA 514 HA -0.17 0.03 0.32 -0.75 4.34 3.76 1ukjB1 ALA 514 HB3 -0.20 0.01 -0.02 -0.04 1.41 1.17 1ukjB1 ILE 515 H -0.00 0.09 -0.75 -0.55 8.25 7.04 1ukjB1 ILE 515 HA -0.11 0.20 0.99 -0.75 4.18 4.51 1ukjB1 ILE 515 HB -0.14 0.07 0.13 -0.04 1.89 1.91 1ukjB1 ILE 515 HG12 -0.07 0.03 -0.04 -0.04 1.49 1.37 1ukjB1 ILE 515 HG13 -0.02 0.20 -0.05 -0.04 1.21 1.30 1ukjB1 ILE 515 HG23 -0.40 -0.02 -0.06 -0.04 0.93 0.40 1ukjB1 ILE 515 HD13 -0.02 -0.04 0.02 -0.04 0.88 0.80 1ukjB1 HIS 516 H 0.12 0.26 0.18 -0.55 8.41 8.43 1ukjB1 HIS 516 HA 0.07 0.28 1.04 -0.75 4.63 5.26 1ukjB1 HIS 516 HB2 0.05 0.09 -0.20 -0.04 3.26 3.16 1ukjB1 HIS 516 HB3 0.03 -0.06 -0.16 -0.04 3.20 2.97 1ukjB1 HIS 516 HD2 0.04 0.22 0.19 -0.04 6.97 7.37 1ukjB1 HIS 516 HE1 0.03 -0.07 0.01 -0.04 7.75 7.68 1ukjB1 HIS 517 H 0.18 0.15 0.21 -0.55 8.41 8.41 1ukjB1 HIS 517 HA 0.07 -0.15 0.28 -0.75 4.63 4.07 1ukjB1 HIS 517 HB2 0.00 -0.15 0.29 -0.04 3.26 3.37 1ukjB1 HIS 517 HB3 -0.02 0.11 0.13 -0.04 3.20 3.39 1ukjB1 HIS 517 HD2 0.00 -0.05 -0.50 -0.04 6.97 6.38 1ukjB1 HIS 517 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1ukjB1 GLY 518 H -0.55 0.06 0.10 -0.55 8.43 7.49 1ukjB1 GLY 518 HA2 -0.18 -0.05 0.32 -0.51 4.01 3.58 1ukjB1 GLY 518 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 1ukjB1 TYR 519 H 0.06 0.61 -0.21 -0.55 8.29 8.20 1ukjB1 TYR 519 HA -0.02 0.08 1.00 -0.75 4.56 4.87 1ukjB1 TYR 519 HB2 -0.06 -0.02 -0.22 -0.04 3.06 2.72 1ukjB1 TYR 519 HB3 -0.03 0.16 0.00 -0.04 2.98 3.07 1ukjB1 TYR 519 HD2 -0.15 0.04 -0.06 -0.04 7.15 6.94 1ukjB1 TYR 519 HE2 -0.73 0.14 -0.14 -0.04 6.85 6.09 1ukjB1 ASP 520 H -0.30 0.20 0.06 -0.55 8.40 7.81 1ukjB1 ASP 520 HA -0.24 0.30 0.89 -0.75 4.63 4.82 1ukjB1 ASP 520 HB2 -0.12 0.08 -0.04 -0.04 2.71 2.59 1ukjB1 ASP 520 HB3 -0.12 -0.07 0.12 -0.04 2.70 2.59 1ukjB1 PRO 521 HA -0.31 0.20 0.29 -0.51 4.44 4.11 1ukjB1 PRO 521 HB2 -0.04 -0.06 -0.16 -0.04 2.28 1.98 1ukjB1 PRO 521 HB3 0.03 0.21 -0.53 -0.04 2.02 1.69 1ukjB1 PRO 521 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1ukjB1 PRO 521 HG3 0.03 0.26 0.01 -0.04 2.03 2.29 1ukjB1 PRO 521 HD2 -0.13 0.03 0.17 -0.04 3.68 3.71 1ukjB1 PRO 521 HD3 -0.21 0.34 0.11 -0.04 3.65 3.85 1ukjB1 GLN 522 H -0.11 0.16 -0.39 -0.55 8.47 7.58 1ukjB1 GLN 522 HA -0.03 0.03 0.32 -0.75 4.36 3.92 1ukjB1 GLN 522 HB2 -0.06 0.02 0.04 -0.04 2.15 2.12 1ukjB1 GLN 522 HB3 -0.07 0.03 -0.06 -0.04 2.02 1.88 1ukjB1 GLN 522 HG2 -0.04 0.01 -0.05 -0.04 2.40 2.28 1ukjB1 GLN 522 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.36 1ukjB1 GLN 522 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.88 1ukjB1 GLN 522 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1ukjB1 ASP 523 H -0.05 0.56 -0.46 -0.55 8.40 7.90 1ukjB1 ASP 523 HA -0.13 0.13 0.72 -0.75 4.63 4.59 1ukjB1 ASP 523 HB2 -0.03 0.18 0.11 -0.04 2.71 2.92 1ukjB1 ASP 523 HB3 -0.37 -0.02 0.12 -0.04 2.70 2.39 1ukjB1 HIS 524 H 0.07 0.50 -0.29 -0.55 8.41 8.15 1ukjB1 HIS 524 HA 0.08 0.16 0.82 -0.75 4.63 4.93 1ukjB1 HIS 524 HB2 0.24 0.06 0.14 -0.04 3.26 3.66 1ukjB1 HIS 524 HB3 0.19 -0.02 0.14 -0.04 3.20 3.47 1ukjB1 HIS 524 HD2 0.22 -0.04 -0.02 -0.04 6.97 7.09 1ukjB1 HIS 524 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.77 1ukjB1 GLY 525 H 0.02 0.21 -0.10 -0.55 8.43 8.01 1ukjB1 GLY 525 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 1ukjB1 GLY 525 HA3 0.05 0.06 0.38 -0.51 4.01 3.98 1ukjB1 GLY 526 H 0.05 0.28 -0.32 -0.55 8.43 7.89 1ukjB1 GLY 526 HA2 0.02 -0.07 -0.03 -0.51 4.01 3.42 1ukjB1 GLY 526 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 1ukjB1 ALA 527 H 0.12 0.42 -0.41 -0.55 8.40 7.98 1ukjB1 ALA 527 HA 0.07 -0.05 0.39 -0.75 4.34 4.00 1ukjB1 ALA 527 HB3 0.13 0.04 0.04 -0.04 1.41 1.59 1ukjB1 LEU 528 H 0.06 0.08 0.20 -0.55 8.37 8.16 1ukjB1 LEU 528 HA 0.12 0.05 0.37 -0.75 4.35 4.13 1ukjB1 LEU 528 HB2 0.04 0.00 0.15 -0.04 1.64 1.80 1ukjB1 LEU 528 HB3 0.03 -0.08 0.12 -0.04 1.64 1.67 1ukjB1 LEU 528 HG 0.04 0.06 -0.11 -0.04 1.64 1.59 1ukjB1 LEU 528 HD13 0.06 -0.00 0.03 -0.04 0.93 0.98 1ukjB1 LEU 528 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1ukjB1 VAL 529 H 0.03 0.00 -0.05 -0.55 8.24 7.67 1ukjB1 VAL 529 HA -0.08 0.22 0.65 -0.75 4.13 4.16 1ukjB1 VAL 529 HB -0.05 -0.06 -0.01 -0.04 2.12 1.96 1ukjB1 VAL 529 HG13 -0.09 0.03 -0.05 -0.04 0.97 0.82 1ukjB1 VAL 529 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 1ukjB1 PRO 530 HA -0.27 0.13 0.32 -0.51 4.44 4.11 1ukjB1 PRO 530 HB2 -0.36 -0.05 -0.09 -0.04 2.28 1.74 1ukjB1 PRO 530 HB3 -0.88 0.01 0.01 -0.04 2.02 1.11 1ukjB1 PRO 530 HG2 -0.54 0.00 -0.01 -0.04 2.03 1.45 1ukjB1 PRO 530 HG3 -1.78 0.10 -0.02 -0.04 2.03 0.29 1ukjB1 PRO 530 HD2 -0.27 0.02 0.10 -0.04 3.68 3.50 1ukjB1 PRO 530 HD3 -0.34 0.27 0.22 -0.04 3.65 3.76 1ukjB1 PRO 531 HA -0.05 0.03 0.43 -0.51 4.44 4.33 1ukjB1 PRO 531 HB2 -0.11 -0.05 -0.07 -0.04 2.28 2.01 1ukjB1 PRO 531 HB3 -0.08 0.01 0.05 -0.04 2.02 1.96 1ukjB1 PRO 531 HG2 0.16 0.00 0.05 -0.04 2.03 2.21 1ukjB1 PRO 531 HG3 0.06 0.09 0.08 -0.04 2.03 2.22 1ukjB1 PRO 531 HD2 0.07 0.04 0.14 -0.04 3.68 3.89 1ukjB1 PRO 531 HD3 0.07 0.22 0.18 -0.04 3.65 4.08 1ukjB1 VAL 532 H -0.07 0.13 0.14 -0.55 8.24 7.90 1ukjB1 VAL 532 HA 0.02 0.09 0.55 -0.75 4.13 4.04 1ukjB1 VAL 532 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 1ukjB1 VAL 532 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 1ukjB1 VAL 532 HG23 -0.06 0.04 0.00 -0.04 0.95 0.89 1ukjB1 TYR 533 H 0.23 0.12 0.07 -0.55 8.29 8.17 1ukjB1 TYR 533 HA -0.04 0.21 0.61 -0.75 4.56 4.59 1ukjB1 TYR 533 HB2 0.00 -0.20 0.23 -0.04 3.06 3.06 1ukjB1 TYR 533 HB3 0.03 -0.00 0.18 -0.04 2.98 3.15 1ukjB1 TYR 533 HD2 0.03 0.06 -0.06 -0.04 7.15 7.14 1ukjB1 TYR 533 HE2 0.09 0.06 -0.05 -0.04 6.85 6.91 1ukjB1 GLN 534 H -0.06 0.45 -0.21 -0.55 8.47 8.11 1ukjB1 GLN 534 HA -0.00 0.05 0.57 -0.75 4.36 4.22 1ukjB1 GLN 534 HB2 -0.00 -0.05 -0.02 -0.04 2.15 2.04 1ukjB1 GLN 534 HB3 -0.04 0.07 0.16 -0.04 2.02 2.17 1ukjB1 GLN 534 HG2 -0.03 0.03 0.05 -0.04 2.40 2.41 1ukjB1 GLN 534 HG3 -0.03 0.04 -0.02 -0.04 2.39 2.34 1ukjB1 GLN 534 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.84 1ukjB1 GLN 534 HE22 -0.02 0.06 -0.04 -0.04 7.69 7.65 1ukjB1 THR 535 H -0.04 0.58 -0.02 -0.55 8.28 8.26 1ukjB1 THR 535 HA -0.12 0.16 0.79 -0.75 4.39 4.47 1ukjB1 THR 535 HB -0.21 0.01 -0.16 -0.04 4.32 3.92 1ukjB1 THR 535 HG23 -0.49 0.01 -0.23 -0.04 1.22 0.47 1ukjB1 ALA 536 H -0.13 0.07 0.20 -0.55 8.40 7.99 1ukjB1 ALA 536 HA -0.17 0.17 0.99 -0.75 4.34 4.58 1ukjB1 ALA 536 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 1ukjB1 THR 537 H -0.12 0.00 0.18 -0.55 8.28 7.79 1ukjB1 THR 537 HA 0.20 0.28 0.95 -0.75 4.39 5.06 1ukjB1 THR 537 HB 0.01 -0.02 -0.07 -0.04 4.32 4.20 1ukjB1 THR 537 HG23 0.20 0.05 0.04 -0.04 1.22 1.48 1ukjB1 PHE 538 H 0.26 0.48 0.07 -0.55 8.34 8.60 1ukjB1 PHE 538 HA -0.03 0.10 0.73 -0.75 4.62 4.68 1ukjB1 PHE 538 HB2 0.05 -0.12 -0.32 -0.04 3.15 2.72 1ukjB1 PHE 538 HB3 -0.02 0.16 -0.19 -0.04 3.06 2.97 1ukjB1 PHE 538 HD2 0.02 -0.02 -0.25 -0.04 7.28 7.00 1ukjB1 PHE 538 HE2 -0.10 0.02 -0.09 -0.04 7.38 7.17 1ukjB1 PHE 538 HZ -0.21 -0.05 0.02 -0.04 7.32 7.04 1ukjB1 THR 539 H -0.05 0.11 0.09 -0.55 8.28 7.89 1ukjB1 THR 539 HA -0.31 0.18 0.84 -0.75 4.39 4.34 1ukjB1 THR 539 HB -0.02 0.02 0.10 -0.04 4.32 4.38 1ukjB1 THR 539 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 1ukjB1 PHE 540 H 0.06 0.13 0.17 -0.55 8.34 8.14 1ukjB1 PHE 540 HA -0.10 0.29 0.97 -0.75 4.62 5.02 1ukjB1 PHE 540 HB2 0.07 0.02 0.04 -0.04 3.15 3.24 1ukjB1 PHE 540 HB3 0.19 -0.09 0.08 -0.04 3.06 3.20 1ukjB1 PHE 540 HD2 0.31 -0.01 -0.06 -0.04 7.28 7.47 1ukjB1 PHE 540 HE2 0.02 0.05 -0.01 -0.04 7.38 7.40 1ukjB1 PHE 540 HZ -0.05 0.02 0.02 -0.04 7.32 7.27 1ukjB1 PRO 541 HA -0.03 0.13 0.53 -0.51 4.44 4.56 1ukjB1 PRO 541 HB2 -0.06 0.02 0.02 -0.04 2.28 2.21 1ukjB1 PRO 541 HB3 -0.14 0.07 0.10 -0.04 2.02 2.00 1ukjB1 PRO 541 HG2 -0.12 -0.09 0.07 -0.04 2.03 1.85 1ukjB1 PRO 541 HG3 -0.51 0.10 0.07 -0.04 2.03 1.66 1ukjB1 PRO 541 HD2 -0.44 0.05 0.22 -0.04 3.68 3.47 1ukjB1 PRO 541 HD3 -0.69 0.24 0.20 -0.04 3.65 3.36 1ukjB1 THR 542 H 0.11 0.21 0.01 -0.55 8.28 8.05 1ukjB1 THR 542 HA 0.05 0.25 0.54 -0.75 4.39 4.48 1ukjB1 THR 542 HB 0.04 -0.10 0.19 -0.04 4.32 4.41 1ukjB1 THR 542 HG23 0.03 0.05 -0.17 -0.04 1.22 1.09 1ukjB1 VAL 543 H 0.03 0.26 0.17 -0.55 8.24 8.15 1ukjB1 VAL 543 HA -0.05 0.19 0.65 -0.75 4.13 4.16 1ukjB1 VAL 543 HB -0.01 0.07 0.13 -0.04 2.12 2.26 1ukjB1 VAL 543 HG13 0.03 0.03 0.03 -0.04 0.97 1.02 1ukjB1 VAL 543 HG23 0.00 0.01 -0.05 -0.04 0.95 0.88 1ukjB1 GLU 544 H 0.02 0.08 -0.10 -0.55 8.60 8.05 1ukjB1 GLU 544 HA -0.03 0.19 0.60 -0.75 4.29 4.30 1ukjB1 GLU 544 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1ukjB1 GLU 544 HB3 0.01 0.08 -0.02 -0.04 1.99 2.03 1ukjB1 GLU 544 HG2 0.00 0.08 0.02 -0.04 2.34 2.39 1ukjB1 GLU 544 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.32 1ukjB1 TYR 545 H 0.12 0.05 -0.30 -0.55 8.29 7.60 1ukjB1 TYR 545 HA -0.04 0.15 0.50 -0.75 4.56 4.42 1ukjB1 TYR 545 HB2 0.02 0.03 0.04 -0.04 3.06 3.11 1ukjB1 TYR 545 HB3 0.05 -0.05 0.10 -0.04 2.98 3.04 1ukjB1 TYR 545 HD2 0.22 -0.01 -0.21 -0.04 7.15 7.11 1ukjB1 TYR 545 HE2 0.17 0.07 -0.04 -0.04 6.85 7.01 1ukjB1 GLY 546 H -0.16 0.10 -0.33 -0.55 8.43 7.49 1ukjB1 GLY 546 HA2 -1.33 0.17 0.42 -0.51 4.01 2.76 1ukjB1 GLY 546 HA3 -1.24 0.08 0.25 -0.51 4.01 2.60 1ukjB1 ALA 547 H -0.19 0.26 -0.32 -0.55 8.40 7.59 1ukjB1 ALA 547 HA 0.03 0.10 0.37 -0.75 4.34 4.09 1ukjB1 ALA 547 HB3 -0.05 0.05 0.12 -0.04 1.41 1.48 1ukjB1 ALA 548 H -0.16 0.48 -0.20 -0.55 8.40 7.97 1ukjB1 ALA 548 HA -0.09 0.04 0.42 -0.75 4.34 3.96 1ukjB1 ALA 548 HB3 -0.15 0.03 0.03 -0.04 1.41 1.29 1ukjB1 CYS 549 H -0.40 0.26 -0.75 -0.55 8.50 7.07 1ukjB1 CYS 549 HA -0.24 0.17 0.43 -0.75 4.58 4.19 1ukjB1 CYS 549 HB2 -0.51 0.43 0.18 -0.04 2.97 3.04 1ukjB1 CYS 549 HB3 -0.58 0.03 -0.04 -0.04 2.97 2.34 1ukjB1 PHE 550 H -0.16 0.24 -0.65 -0.55 8.34 7.22 1ukjB1 PHE 550 HA -0.16 0.17 0.89 -0.75 4.62 4.78 1ukjB1 PHE 550 HB2 -0.19 0.07 0.16 -0.04 3.15 3.14 1ukjB1 PHE 550 HB3 -0.17 -0.06 0.03 -0.04 3.06 2.82 1ukjB1 PHE 550 HD2 -0.48 -0.03 -0.09 -0.04 7.28 6.64 1ukjB1 PHE 550 HE2 -1.41 -0.07 -0.06 -0.04 7.38 5.79 1ukjB1 PHE 550 HZ -0.07 -0.03 -0.02 -0.04 7.32 7.16 1ukjB1 ALA 551 H -0.01 0.32 0.14 -0.55 8.40 8.31 1ukjB1 ALA 551 HA 0.02 0.17 0.67 -0.75 4.34 4.45 1ukjB1 ALA 551 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 1ukjB1 GLY 552 H 0.01 0.12 -0.74 -0.55 8.43 7.28 1ukjB1 GLY 552 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 1ukjB1 GLY 552 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 1ukjB1 GLU 553 H -0.05 0.14 -0.32 -0.55 8.60 7.82 1ukjB1 GLU 553 HA -0.04 0.11 0.55 -0.75 4.29 4.17 1ukjB1 GLU 553 HB2 -0.06 -0.10 0.16 -0.04 2.09 2.04 1ukjB1 GLU 553 HB3 -0.06 -0.06 -0.05 -0.04 1.99 1.77 1ukjB1 GLU 553 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.21 1ukjB1 GLU 553 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 1ukjB1 GLN 554 H -0.13 0.60 -0.11 -0.55 8.47 8.28 1ukjB1 GLN 554 HA -0.09 0.18 0.90 -0.75 4.36 4.59 1ukjB1 GLN 554 HB2 -0.20 -0.05 -0.15 -0.04 2.15 1.71 1ukjB1 GLN 554 HB3 -0.36 -0.06 -0.35 -0.04 2.02 1.20 1ukjB1 GLN 554 HG2 -0.95 -0.05 -0.15 -0.04 2.40 1.20 1ukjB1 GLN 554 HG3 -0.25 0.21 -0.45 -0.04 2.39 1.86 1ukjB1 GLN 554 HE21 0.08 -0.06 0.05 -0.04 6.97 7.00 1ukjB1 GLN 554 HE22 0.04 0.38 0.11 -0.04 7.69 8.17 1ukjB1 ALA 555 H -0.07 0.11 0.10 -0.55 8.40 8.00 1ukjB1 ALA 555 HA -0.09 0.15 0.65 -0.75 4.34 4.30 1ukjB1 ALA 555 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 1ukjB1 GLY 556 H -0.18 0.33 0.23 -0.55 8.43 8.27 1ukjB1 GLY 556 HA2 -0.13 -0.01 0.30 -0.51 4.01 3.66 1ukjB1 GLY 556 HA3 0.02 0.11 0.46 -0.51 4.01 4.09 1ukjB1 HIS 557 H -0.02 0.15 0.15 -0.55 8.41 8.14 1ukjB1 HIS 557 HA -0.34 0.25 0.91 -0.75 4.63 4.70 1ukjB1 HIS 557 HB2 -1.53 -0.01 -0.01 -0.04 3.26 1.68 1ukjB1 HIS 557 HB3 -1.27 -0.07 0.11 -0.04 3.20 1.93 1ukjB1 HIS 557 HD2 -0.43 0.21 -0.27 -0.04 6.97 6.44 1ukjB1 HIS 557 HE1 -0.21 0.03 -0.11 -0.04 7.75 7.42 1ukjB1 PHE 558 H -0.31 -0.13 0.25 -0.55 8.34 7.60 1ukjB1 PHE 558 HA 0.18 0.14 0.55 -0.75 4.62 4.74 1ukjB1 PHE 558 HB2 0.47 -0.03 0.16 -0.04 3.15 3.71 1ukjB1 PHE 558 HB3 0.25 0.17 -0.04 -0.04 3.06 3.41 1ukjB1 PHE 558 HD2 0.24 0.01 -0.31 -0.04 7.28 7.18 1ukjB1 PHE 558 HE2 0.19 0.07 0.01 -0.04 7.38 7.61 1ukjB1 PHE 558 HZ 0.24 0.02 0.02 -0.04 7.32 7.56 1ukjB1 TYR 559 H -0.12 -0.00 0.21 -0.55 8.29 7.82 1ukjB1 TYR 559 HA 0.22 0.32 0.74 -0.75 4.56 5.08 1ukjB1 TYR 559 HB2 0.43 0.21 -0.21 -0.04 3.06 3.44 1ukjB1 TYR 559 HB3 0.13 -0.09 0.13 -0.04 2.98 3.11 1ukjB1 TYR 559 HD2 0.14 -0.02 0.10 -0.04 7.15 7.33 1ukjB1 TYR 559 HE2 0.08 0.01 0.01 -0.04 6.85 6.91 1ukjB1 SER 560 H -0.18 0.70 0.28 -0.55 8.46 8.71 1ukjB1 SER 560 HA -0.01 0.14 0.15 -0.75 4.49 4.01 1ukjB1 SER 560 HB2 -0.18 -0.01 0.24 -0.04 3.95 3.96 1ukjB1 SER 560 HB3 -0.05 -0.03 0.14 -0.04 3.93 3.96 1ukjB1 ARG 561 H -0.19 0.07 -0.37 -0.55 8.46 7.42 1ukjB1 ARG 561 HA -0.00 0.08 0.56 -0.75 4.34 4.22 1ukjB1 ARG 561 HB2 0.09 -0.01 0.05 -0.04 1.90 2.00 1ukjB1 ARG 561 HB3 0.36 -0.03 0.07 -0.04 1.80 2.16 1ukjB1 ARG 561 HG2 0.16 0.04 -0.18 -0.04 1.67 1.65 1ukjB1 ARG 561 HG3 0.08 -0.04 -0.09 -0.04 1.67 1.58 1ukjB1 ARG 561 HD2 0.08 0.11 0.04 -0.04 3.22 3.41 1ukjB1 ARG 561 HD3 0.10 -0.04 0.04 -0.04 3.22 3.28 1ukjB1 ILE 562 H 0.12 0.16 0.00 -0.55 8.25 7.98 1ukjB1 ILE 562 HA 0.06 0.10 0.50 -0.75 4.18 4.09 1ukjB1 ILE 562 HB -0.19 0.00 0.19 -0.04 1.89 1.85 1ukjB1 ILE 562 HG12 0.27 -0.14 0.12 -0.04 1.49 1.70 1ukjB1 ILE 562 HG13 0.29 0.01 0.07 -0.04 1.21 1.53 1ukjB1 ILE 562 HG23 0.08 0.01 -0.04 -0.04 0.93 0.94 1ukjB1 ILE 562 HD13 0.18 0.02 -0.02 -0.04 0.88 1.02 1ukjB1 SER 563 H -0.08 0.39 0.09 -0.55 8.46 8.31 1ukjB1 SER 563 HA -0.02 0.08 0.46 -0.75 4.49 4.27 1ukjB1 SER 563 HB2 -0.03 0.15 0.02 -0.04 3.95 4.04 1ukjB1 SER 563 HB3 -0.12 -0.03 -0.08 -0.04 3.93 3.66 1ukjB1 ASN 564 H -0.03 0.23 0.15 -0.55 8.53 8.32 1ukjB1 ASN 564 HA -0.31 0.22 0.86 -0.75 4.76 4.78 1ukjB1 ASN 564 HB2 -0.00 0.12 0.05 -0.04 2.88 3.01 1ukjB1 ASN 564 HB3 -0.03 -0.04 0.16 -0.04 2.79 2.84 1ukjB1 ASN 564 HD21 0.13 0.34 0.27 -0.04 7.03 7.73 1ukjB1 ASN 564 HD22 0.11 0.07 0.16 -0.04 7.74 8.04 1ukjB1 PRO 565 HA -0.17 0.12 0.42 -0.51 4.44 4.30 1ukjB1 PRO 565 HB2 -0.79 0.03 0.06 -0.04 2.28 1.53 1ukjB1 PRO 565 HB3 -0.48 0.12 0.06 -0.04 2.02 1.68 1ukjB1 PRO 565 HG2 -0.66 0.08 0.07 -0.04 2.03 1.47 1ukjB1 PRO 565 HG3 -1.21 0.08 0.04 -0.04 2.03 0.90 1ukjB1 PRO 565 HD2 -0.09 0.12 0.24 -0.04 3.68 3.92 1ukjB1 PRO 565 HD3 -1.11 0.20 0.20 -0.04 3.65 2.90 1ukjB1 THR 566 H -0.06 0.13 -0.05 -0.55 8.28 7.75 1ukjB1 THR 566 HA -0.04 0.24 0.49 -0.75 4.39 4.32 1ukjB1 THR 566 HB 0.02 -0.04 0.10 -0.04 4.32 4.37 1ukjB1 THR 566 HG23 -0.03 0.05 -0.17 -0.04 1.22 1.04 1ukjB1 LEU 567 H -0.04 0.11 -0.23 -0.55 8.37 7.66 1ukjB1 LEU 567 HA -0.02 0.05 0.42 -0.75 4.35 4.04 1ukjB1 LEU 567 HB2 -0.02 0.03 0.17 -0.04 1.64 1.78 1ukjB1 LEU 567 HB3 -0.01 0.02 0.02 -0.04 1.64 1.62 1ukjB1 LEU 567 HG -0.01 -0.06 -0.02 -0.04 1.64 1.50 1ukjB1 LEU 567 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1ukjB1 LEU 567 HD23 -0.01 0.07 0.06 -0.04 0.89 0.97 1ukjB1 ASN 568 H -0.04 0.39 -0.17 -0.55 8.53 8.16 1ukjB1 ASN 568 HA 0.00 0.03 0.42 -0.75 4.76 4.45 1ukjB1 ASN 568 HB2 -0.01 0.12 0.14 -0.04 2.88 3.08 1ukjB1 ASN 568 HB3 0.02 0.02 -0.02 -0.04 2.79 2.77 1ukjB1 ASN 568 HD21 0.16 0.00 -0.17 -0.04 7.03 6.99 1ukjB1 ASN 568 HD22 0.11 0.03 -0.10 -0.04 7.74 7.74 1ukjB1 LEU 569 H -0.03 0.32 -0.34 -0.55 8.37 7.76 1ukjB1 LEU 569 HA 0.01 0.10 0.48 -0.75 4.35 4.19 1ukjB1 LEU 569 HB2 -0.06 0.07 0.14 -0.04 1.64 1.74 1ukjB1 LEU 569 HB3 -0.07 0.05 0.03 -0.04 1.64 1.61 1ukjB1 LEU 569 HG -0.05 0.01 -0.05 -0.04 1.64 1.51 1ukjB1 LEU 569 HD13 -0.23 0.00 -0.10 -0.04 0.93 0.56 1ukjB1 LEU 569 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 1ukjB1 LEU 570 H -0.03 0.34 -0.17 -0.55 8.37 7.96 1ukjB1 LEU 570 HA -0.03 0.10 0.35 -0.75 4.35 4.01 1ukjB1 LEU 570 HB2 -0.04 0.10 0.10 -0.04 1.64 1.77 1ukjB1 LEU 570 HB3 -0.02 0.07 0.13 -0.04 1.64 1.78 1ukjB1 LEU 570 HG -0.03 0.13 0.02 -0.04 1.64 1.72 1ukjB1 LEU 570 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.77 1ukjB1 LEU 570 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1ukjB1 GLU 571 H -0.01 0.60 -0.26 -0.55 8.60 8.40 1ukjB1 GLU 571 HA 0.00 -0.06 0.27 -0.75 4.29 3.75 1ukjB1 GLU 571 HB2 0.01 0.10 0.15 -0.04 2.09 2.30 1ukjB1 GLU 571 HB3 0.01 -0.01 -0.19 -0.04 1.99 1.77 1ukjB1 GLU 571 HG2 0.01 -0.21 -0.34 -0.04 2.34 1.75 1ukjB1 GLU 571 HG3 -0.00 0.14 0.01 -0.04 2.34 2.44 1ukjB1 ALA 572 H 0.02 0.69 -0.08 -0.55 8.40 8.49 1ukjB1 ALA 572 HA 0.04 -0.02 0.40 -0.75 4.34 4.01 1ukjB1 ALA 572 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 1ukjB1 ARG 573 H 0.04 0.55 -0.34 -0.55 8.46 8.17 1ukjB1 ARG 573 HA 0.03 0.01 0.32 -0.75 4.34 3.95 1ukjB1 ARG 573 HB2 0.05 0.21 0.05 -0.04 1.90 2.17 1ukjB1 ARG 573 HB3 -0.01 0.02 0.07 -0.04 1.80 1.83 1ukjB1 ARG 573 HG2 -0.07 -0.13 -0.24 -0.04 1.67 1.19 1ukjB1 ARG 573 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.58 1ukjB1 ARG 573 HD2 -0.04 -0.09 -0.10 -0.04 3.22 2.96 1ukjB1 ARG 573 HD3 -0.04 0.05 -0.18 -0.04 3.22 3.01 1ukjB1 MET 574 H -0.03 0.58 -0.13 -0.55 8.47 8.35 1ukjB1 MET 574 HA -0.06 -0.00 0.34 -0.75 4.52 4.04 1ukjB1 MET 574 HB2 -0.02 0.11 0.10 -0.04 2.15 2.31 1ukjB1 MET 574 HB3 -0.01 -0.10 -0.13 -0.04 2.03 1.75 1ukjB1 MET 574 HG2 -0.04 0.17 -0.02 -0.04 2.63 2.70 1ukjB1 MET 574 HG3 -0.04 -0.14 -0.09 -0.04 2.56 2.25 1ukjB1 MET 574 HE3 -0.25 -0.03 -0.07 -0.04 2.10 1.71 1ukjB1 ALA 575 H -0.02 0.59 -0.38 -0.55 8.40 8.04 1ukjB1 ALA 575 HA -0.01 -0.10 0.17 -0.75 4.34 3.65 1ukjB1 ALA 575 HB3 -0.01 0.10 -0.17 -0.04 1.41 1.28 1ukjB1 SER 576 H -0.18 0.52 -0.18 -0.55 8.46 8.07 1ukjB1 SER 576 HA -0.17 0.00 0.38 -0.75 4.49 3.95 1ukjB1 SER 576 HB2 -0.98 0.01 0.10 -0.04 3.95 3.04 1ukjB1 SER 576 HB3 -0.59 0.20 0.15 -0.04 3.93 3.65 1ukjB1 LEU 577 H -0.14 0.51 -0.22 -0.55 8.37 7.97 1ukjB1 LEU 577 HA -0.13 0.01 0.44 -0.75 4.35 3.92 1ukjB1 LEU 577 HB2 -0.05 0.09 0.09 -0.04 1.64 1.73 1ukjB1 LEU 577 HB3 0.03 -0.10 -0.00 -0.04 1.64 1.53 1ukjB1 LEU 577 HG -0.21 0.24 -0.08 -0.04 1.64 1.54 1ukjB1 LEU 577 HD13 -0.17 -0.03 -0.06 -0.04 0.93 0.63 1ukjB1 LEU 577 HD23 -0.81 -0.03 -0.15 -0.04 0.89 -0.14 1ukjB1 GLU 578 H -0.00 0.45 -0.30 -0.55 8.60 8.20 1ukjB1 GLU 578 HA 0.09 0.16 0.80 -0.75 4.29 4.58 1ukjB1 GLU 578 HB2 0.04 0.08 0.00 -0.04 2.09 2.18 1ukjB1 GLU 578 HB3 0.05 -0.13 0.06 -0.04 1.99 1.93 1ukjB1 GLU 578 HG2 0.10 0.02 -0.12 -0.04 2.34 2.30 1ukjB1 GLU 578 HG3 0.14 -0.08 -0.08 -0.04 2.34 2.28 1ukjB1 GLY 579 H -0.00 0.34 -0.33 -0.55 8.43 7.89 1ukjB1 GLY 579 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 1ukjB1 GLY 579 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 1ukjB1 GLY 580 H -0.01 0.59 -0.11 -0.55 8.43 8.36 1ukjB1 GLY 580 HA2 0.01 0.17 0.78 -0.51 4.01 4.45 1ukjB1 GLY 580 HA3 0.01 -0.06 0.12 -0.51 4.01 3.57 1ukjB1 GLU 581 H 0.01 0.15 0.10 -0.55 8.60 8.32 1ukjB1 GLU 581 HA 0.01 0.11 0.45 -0.75 4.29 4.11 1ukjB1 GLU 581 HB2 0.01 0.02 0.41 -0.04 2.09 2.49 1ukjB1 GLU 581 HB3 0.01 -0.08 0.10 -0.04 1.99 1.98 1ukjB1 GLU 581 HG2 0.01 0.10 0.05 -0.04 2.34 2.46 1ukjB1 GLU 581 HG3 0.01 0.07 0.10 -0.04 2.34 2.48 1ukjB1 ALA 582 H 0.01 0.63 0.17 -0.55 8.40 8.66 1ukjB1 ALA 582 HA 0.02 0.19 0.71 -0.75 4.34 4.50 1ukjB1 ALA 582 HB3 0.02 0.01 -0.17 -0.04 1.41 1.22 1ukjB1 GLY 583 H 0.02 0.20 0.10 -0.55 8.43 8.21 1ukjB1 GLY 583 HA2 0.02 0.26 1.12 -0.51 4.01 4.90 1ukjB1 GLY 583 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 1ukjB1 LEU 584 H 0.03 0.40 0.34 -0.55 8.37 8.59 1ukjB1 LEU 584 HA 0.02 0.14 0.77 -0.75 4.35 4.52 1ukjB1 LEU 584 HB2 0.03 0.03 -0.22 -0.04 1.64 1.43 1ukjB1 LEU 584 HB3 0.03 -0.15 0.03 -0.04 1.64 1.51 1ukjB1 LEU 584 HG 0.03 0.08 -0.05 -0.04 1.64 1.66 1ukjB1 LEU 584 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.69 1ukjB1 LEU 584 HD23 0.02 0.03 0.08 -0.04 0.89 0.99 1ukjB1 ALA 585 H 0.01 0.22 0.14 -0.55 8.40 8.23 1ukjB1 ALA 585 HA 0.02 0.18 1.01 -0.75 4.34 4.80 1ukjB1 ALA 585 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 1ukjB1 LEU 586 H 0.02 0.54 0.28 -0.55 8.37 8.66 1ukjB1 LEU 586 HA 0.02 0.32 0.99 -0.75 4.35 4.93 1ukjB1 LEU 586 HB2 0.02 -0.16 -0.17 -0.04 1.64 1.29 1ukjB1 LEU 586 HB3 0.02 0.02 0.04 -0.04 1.64 1.69 1ukjB1 LEU 586 HG 0.02 0.25 -0.78 -0.04 1.64 1.09 1ukjB1 LEU 586 HD13 0.03 -0.02 -0.38 -0.04 0.93 0.52 1ukjB1 LEU 586 HD23 0.03 0.05 -0.24 -0.04 0.89 0.69 1ukjB1 ALA 587 H 0.02 0.81 0.06 -0.55 8.40 8.74 1ukjB1 ALA 587 HA 0.02 0.06 0.23 -0.75 4.34 3.89 1ukjB1 ALA 587 HB3 0.02 0.05 -0.15 -0.04 1.41 1.29 1ukjB1 SER 588 H 0.02 0.19 -0.39 -0.55 8.46 7.74 1ukjB1 SER 588 HA 0.02 0.03 -0.05 -0.75 4.49 3.73 1ukjB1 SER 588 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1ukjB1 SER 588 HB3 0.03 0.37 -0.43 -0.04 3.93 3.85 1ukjB1 GLY 589 H 0.01 0.23 0.07 -0.55 8.43 8.19 1ukjB1 GLY 589 HA2 0.01 0.23 0.57 -0.51 4.01 4.31 1ukjB1 GLY 589 HA3 -0.02 0.06 0.39 -0.51 4.01 3.93 1ukjB1 MET 590 H 0.02 0.16 -0.17 -0.55 8.47 7.93 1ukjB1 MET 590 HA -0.02 0.04 0.38 -0.75 4.52 4.16 1ukjB1 MET 590 HB2 0.02 0.07 -0.08 -0.04 2.15 2.11 1ukjB1 MET 590 HB3 -0.04 0.11 -0.02 -0.04 2.03 2.04 1ukjB1 MET 590 HG2 0.12 -0.08 -0.01 -0.04 2.63 2.62 1ukjB1 MET 590 HG3 0.12 0.11 -0.06 -0.04 2.56 2.69 1ukjB1 MET 590 HE3 -0.03 0.03 -0.11 -0.04 2.10 1.94 1ukjB1 GLY 591 H 0.00 0.14 -0.66 -0.55 8.43 7.37 1ukjB1 GLY 591 HA2 -0.00 0.18 0.44 -0.51 4.01 4.12 1ukjB1 GLY 591 HA3 0.01 -0.00 0.21 -0.51 4.01 3.72 1ukjB1 ALA 592 H 0.01 0.30 -0.21 -0.55 8.40 7.96 1ukjB1 ALA 592 HA 0.03 0.15 0.38 -0.75 4.34 4.14 1ukjB1 ALA 592 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1ukjB1 ILE 593 H -0.01 0.45 0.02 -0.55 8.25 8.16 1ukjB1 ILE 593 HA 0.06 0.06 0.34 -0.75 4.18 3.90 1ukjB1 ILE 593 HB -0.04 -0.06 0.11 -0.04 1.89 1.86 1ukjB1 ILE 593 HG12 0.23 0.02 -0.05 -0.04 1.49 1.65 1ukjB1 ILE 593 HG13 0.14 -0.00 -0.04 -0.04 1.21 1.26 1ukjB1 ILE 593 HG23 -0.14 0.02 -0.21 -0.04 0.93 0.56 1ukjB1 ILE 593 HD13 0.07 0.01 -0.16 -0.04 0.88 0.76 1ukjB1 THR 594 H -0.22 0.47 -0.18 -0.55 8.28 7.80 1ukjB1 THR 594 HA -0.66 0.03 0.38 -0.75 4.39 3.39 1ukjB1 THR 594 HB -0.39 0.06 -0.02 -0.04 4.32 3.93 1ukjB1 THR 594 HG23 -1.25 -0.03 0.02 -0.04 1.22 -0.08 1ukjB1 SER 595 H 0.00 0.27 -0.49 -0.55 8.46 7.70 1ukjB1 SER 595 HA 0.20 0.11 0.34 -0.75 4.49 4.38 1ukjB1 SER 595 HB2 0.05 0.07 0.15 -0.04 3.95 4.18 1ukjB1 SER 595 HB3 0.07 -0.07 -0.12 -0.04 3.93 3.77 1ukjB1 THR 596 H 0.04 0.40 -0.40 -0.55 8.28 7.77 1ukjB1 THR 596 HA 0.06 0.04 0.43 -0.75 4.39 4.17 1ukjB1 THR 596 HB 0.06 0.05 0.14 -0.04 4.32 4.53 1ukjB1 THR 596 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.02 1ukjB1 LEU 597 H 0.02 0.48 -0.01 -0.55 8.37 8.31 1ukjB1 LEU 597 HA 0.03 0.02 0.36 -0.75 4.35 4.00 1ukjB1 LEU 597 HB2 -0.01 0.02 0.04 -0.04 1.64 1.66 1ukjB1 LEU 597 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 1ukjB1 LEU 597 HG -0.00 0.17 0.09 -0.04 1.64 1.86 1ukjB1 LEU 597 HD13 -0.23 -0.04 -0.10 -0.04 0.93 0.52 1ukjB1 LEU 597 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1ukjB1 TRP 598 H 0.15 0.55 -0.21 -0.55 7.97 7.92 1ukjB1 TRP 598 HA 0.06 0.03 0.34 -0.75 4.62 4.29 1ukjB1 TRP 598 HB2 0.02 0.10 0.11 -0.04 3.23 3.42 1ukjB1 TRP 598 HB3 0.01 -0.01 -0.05 -0.04 3.23 3.14 1ukjB1 TRP 598 HD1 -0.05 -0.07 -0.25 -0.04 7.22 6.82 1ukjB1 TRP 598 HE1 0.05 -0.07 -0.03 -0.04 10.20 10.11 1ukjB1 TRP 598 HE3 -0.02 0.11 0.04 -0.04 7.59 7.68 1ukjB1 TRP 598 HZ2 0.12 -0.04 -0.06 -0.04 7.44 7.42 1ukjB1 TRP 598 HZ3 -0.23 0.05 -0.04 -0.04 7.13 6.87 1ukjB1 TRP 598 HH2 -0.47 0.04 -0.16 -0.04 7.19 6.56 1ukjB1 THR 599 H 0.18 0.21 -0.53 -0.55 8.28 7.60 1ukjB1 THR 599 HA 0.13 0.21 0.73 -0.75 4.39 4.70 1ukjB1 THR 599 HB 0.08 -0.06 -0.01 -0.04 4.32 4.29 1ukjB1 THR 599 HG23 0.11 -0.05 0.15 -0.04 1.22 1.39 1ukjB1 LEU 600 H 0.09 0.26 -0.01 -0.55 8.37 8.16 1ukjB1 LEU 600 HA 0.05 0.07 0.54 -0.75 4.35 4.26 1ukjB1 LEU 600 HB2 0.05 -0.04 0.04 -0.04 1.64 1.64 1ukjB1 LEU 600 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 1ukjB1 LEU 600 HG 0.05 0.16 -0.01 -0.04 1.64 1.80 1ukjB1 LEU 600 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 1ukjB1 LEU 600 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1ukjB1 LEU 601 H 0.06 0.54 -0.05 -0.55 8.37 8.38 1ukjB1 LEU 601 HA 0.03 0.12 0.82 -0.75 4.35 4.57 1ukjB1 LEU 601 HB2 -0.01 0.09 -0.03 -0.04 1.64 1.66 1ukjB1 LEU 601 HB3 -0.01 0.02 -0.11 -0.04 1.64 1.49 1ukjB1 LEU 601 HG -0.00 -0.09 -0.15 -0.04 1.64 1.35 1ukjB1 LEU 601 HD13 -0.11 -0.03 -0.14 -0.04 0.93 0.61 1ukjB1 LEU 601 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.71 1ukjB1 ARG 602 H 0.03 0.12 0.14 -0.55 8.46 8.21 1ukjB1 ARG 602 HA 0.09 0.23 0.76 -0.75 4.34 4.67 1ukjB1 ARG 602 HB2 0.04 -0.05 -0.04 -0.04 1.90 1.81 1ukjB1 ARG 602 HB3 0.05 0.09 0.06 -0.04 1.80 1.96 1ukjB1 ARG 602 HG2 0.06 0.10 -0.39 -0.04 1.67 1.40 1ukjB1 ARG 602 HG3 0.04 -0.06 -0.07 -0.04 1.67 1.54 1ukjB1 ARG 602 HD2 0.05 -0.06 0.05 -0.04 3.22 3.21 1ukjB1 ARG 602 HD3 0.08 0.06 0.13 -0.04 3.22 3.45 1ukjB1 PRO 603 HA 0.06 0.05 0.27 -0.51 4.44 4.30 1ukjB1 PRO 603 HB2 0.05 -0.04 0.10 -0.04 2.28 2.35 1ukjB1 PRO 603 HB3 0.08 0.14 0.20 -0.04 2.02 2.40 1ukjB1 PRO 603 HG2 0.09 -0.02 0.11 -0.04 2.03 2.17 1ukjB1 PRO 603 HG3 0.14 0.14 0.09 -0.04 2.03 2.36 1ukjB1 PRO 603 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 1ukjB1 PRO 603 HD3 0.09 0.14 0.21 -0.04 3.65 4.05 1ukjB1 GLY 604 H 0.02 0.66 0.30 -0.55 8.43 8.86 1ukjB1 GLY 604 HA2 0.01 -0.04 0.43 -0.51 4.01 3.90 1ukjB1 GLY 604 HA3 0.02 0.14 0.86 -0.51 4.01 4.52 1ukjB1 ASP 605 H 0.01 0.31 -0.23 -0.55 8.40 7.95 1ukjB1 ASP 605 HA 0.00 0.18 0.56 -0.75 4.63 4.62 1ukjB1 ASP 605 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 1ukjB1 ASP 605 HB3 0.00 0.01 0.21 -0.04 2.70 2.88 1ukjB1 GLU 606 H -0.01 0.49 0.32 -0.55 8.60 8.85 1ukjB1 GLU 606 HA -0.04 0.28 0.98 -0.75 4.29 4.75 1ukjB1 GLU 606 HB2 -0.02 0.04 -0.16 -0.04 2.09 1.91 1ukjB1 GLU 606 HB3 -0.02 -0.10 -0.25 -0.04 1.99 1.58 1ukjB1 GLU 606 HG2 -0.04 -0.01 -0.31 -0.04 2.34 1.94 1ukjB1 GLU 606 HG3 -0.04 -0.01 -0.23 -0.04 2.34 2.02 1ukjB1 VAL 607 H -0.08 0.69 0.31 -0.55 8.24 8.62 1ukjB1 VAL 607 HA -0.03 0.17 0.98 -0.75 4.13 4.50 1ukjB1 VAL 607 HB -0.06 -0.01 -0.06 -0.04 2.12 1.95 1ukjB1 VAL 607 HG13 -0.16 -0.00 -0.04 -0.04 0.97 0.73 1ukjB1 VAL 607 HG23 -0.05 0.00 -0.23 -0.04 0.95 0.63 1ukjB1 LEU 608 H -0.00 0.41 0.29 -0.55 8.37 8.52 1ukjB1 LEU 608 HA -0.06 0.28 0.93 -0.75 4.35 4.74 1ukjB1 LEU 608 HB2 0.01 -0.04 0.12 -0.04 1.64 1.68 1ukjB1 LEU 608 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1ukjB1 LEU 608 HG -0.03 -0.03 -0.14 -0.04 1.64 1.39 1ukjB1 LEU 608 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.72 1ukjB1 LEU 608 HD23 -0.04 0.00 -0.23 -0.04 0.89 0.59 1ukjB1 LEU 609 H -0.12 0.77 0.43 -0.55 8.37 8.91 1ukjB1 LEU 609 HA 0.10 0.33 1.00 -0.75 4.35 5.03 1ukjB1 LEU 609 HB2 -0.62 -0.03 -0.11 -0.04 1.64 0.85 1ukjB1 LEU 609 HB3 -0.13 0.07 -0.07 -0.04 1.64 1.47 1ukjB1 LEU 609 HG -0.17 -0.06 -0.10 -0.04 1.64 1.27 1ukjB1 LEU 609 HD13 -0.09 0.00 -0.34 -0.04 0.93 0.46 1ukjB1 LEU 609 HD23 -0.49 0.00 -0.14 -0.04 0.89 0.22 1ukjB1 GLY 610 H 0.23 0.23 0.27 -0.55 8.43 8.62 1ukjB1 GLY 610 HA2 0.10 0.19 0.73 -0.51 4.01 4.51 1ukjB1 GLY 610 HA3 0.19 -0.03 0.40 -0.51 4.01 4.05 1ukjB1 ASN 611 H 0.09 0.07 0.01 -0.55 8.53 8.14 1ukjB1 ASN 611 HA 0.13 0.04 0.21 -0.75 4.76 4.38 1ukjB1 ASN 611 HB2 -0.06 -0.02 0.06 -0.04 2.88 2.82 1ukjB1 ASN 611 HB3 -0.09 0.09 0.00 -0.04 2.79 2.74 1ukjB1 ASN 611 HD21 -0.02 -0.14 -0.05 -0.04 7.03 6.78 1ukjB1 ASN 611 HD22 -0.02 0.12 -0.10 -0.04 7.74 7.71 1ukjB1 THR 612 H 0.07 0.02 -0.18 -0.55 8.28 7.65 1ukjB1 THR 612 HA 0.04 0.22 1.07 -0.75 4.39 4.97 1ukjB1 THR 612 HB 0.03 0.00 0.14 -0.04 4.32 4.46 1ukjB1 THR 612 HG23 0.15 -0.07 -0.23 -0.04 1.22 1.03 1ukjB1 LEU 613 H 0.29 0.23 0.13 -0.55 8.37 8.47 1ukjB1 LEU 613 HA 0.24 0.13 0.83 -0.75 4.35 4.80 1ukjB1 LEU 613 HB2 0.41 0.03 -0.12 -0.04 1.64 1.92 1ukjB1 LEU 613 HB3 0.32 -0.16 0.05 -0.04 1.64 1.81 1ukjB1 LEU 613 HG 0.39 0.18 -0.34 -0.04 1.64 1.82 1ukjB1 LEU 613 HD13 0.22 0.00 -0.16 -0.04 0.93 0.94 1ukjB1 LEU 613 HD23 0.34 -0.01 -0.06 -0.04 0.89 1.12 1ukjB1 TYR 614 H 0.34 0.13 0.11 -0.55 8.29 8.32 1ukjB1 TYR 614 HA 0.11 0.12 0.51 -0.75 4.56 4.54 1ukjB1 TYR 614 HB2 0.10 0.10 0.11 -0.04 3.06 3.33 1ukjB1 TYR 614 HB3 0.13 -0.06 0.13 -0.04 2.98 3.14 1ukjB1 TYR 614 HD2 0.09 0.01 -0.00 -0.04 7.15 7.21 1ukjB1 TYR 614 HE2 0.06 0.06 -0.00 -0.04 6.85 6.93 1ukjB1 GLY 615 H -0.26 0.20 0.17 -0.55 8.43 7.99 1ukjB1 GLY 615 HA2 -0.11 0.16 0.33 -0.51 4.01 3.87 1ukjB1 GLY 615 HA3 -0.31 0.08 0.35 -0.51 4.01 3.63 1ukjB1 CYS 616 H -0.82 0.09 -0.13 -0.55 8.50 7.09 1ukjB1 CYS 616 HA -0.00 0.14 0.39 -0.75 4.58 4.35 1ukjB1 CYS 616 HB2 0.23 -0.07 -0.01 -0.04 2.97 3.08 1ukjB1 CYS 616 HB3 0.10 0.07 0.01 -0.04 2.97 3.11 1ukjB1 THR 617 H 0.23 0.09 -0.34 -0.55 8.28 7.71 1ukjB1 THR 617 HA 0.19 0.05 0.36 -0.75 4.39 4.24 1ukjB1 THR 617 HB 0.28 0.03 0.04 -0.04 4.32 4.63 1ukjB1 THR 617 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 1ukjB1 PHE 618 H 0.28 0.58 -0.27 -0.55 8.34 8.37 1ukjB1 PHE 618 HA 0.19 0.06 0.39 -0.75 4.62 4.52 1ukjB1 PHE 618 HB2 0.16 -0.07 -0.08 -0.04 3.15 3.12 1ukjB1 PHE 618 HB3 0.04 0.19 0.08 -0.04 3.06 3.33 1ukjB1 PHE 618 HD2 0.07 -0.01 -0.20 -0.04 7.28 7.10 1ukjB1 PHE 618 HE2 -0.25 0.05 -0.06 -0.04 7.38 7.08 1ukjB1 PHE 618 HZ -0.46 0.04 -0.05 -0.04 7.32 6.80 1ukjB1 ALA 619 H 0.19 0.40 -0.10 -0.55 8.40 8.34 1ukjB1 ALA 619 HA -0.13 0.06 0.36 -0.75 4.34 3.87 1ukjB1 ALA 619 HB3 0.07 0.03 0.05 -0.04 1.41 1.51 1ukjB1 PHE 620 H 0.18 0.53 -0.20 -0.55 8.34 8.30 1ukjB1 PHE 620 HA -0.01 0.09 0.37 -0.75 4.62 4.32 1ukjB1 PHE 620 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 1ukjB1 PHE 620 HB3 -0.08 0.04 0.11 -0.04 3.06 3.08 1ukjB1 PHE 620 HD2 -0.15 0.03 -0.05 -0.04 7.28 7.07 1ukjB1 PHE 620 HE2 -0.52 0.08 -0.07 -0.04 7.38 6.83 1ukjB1 PHE 620 HZ -1.76 0.13 -0.04 -0.04 7.32 5.61 1ukjB1 LEU 621 H -0.10 0.44 -0.27 -0.55 8.37 7.89 1ukjB1 LEU 621 HA -0.64 -0.00 0.38 -0.75 4.35 3.34 1ukjB1 LEU 621 HB2 -0.22 0.13 0.22 -0.04 1.64 1.73 1ukjB1 LEU 621 HB3 -0.52 0.03 -0.08 -0.04 1.64 1.02 1ukjB1 LEU 621 HG -0.30 -0.02 -0.08 -0.04 1.64 1.20 1ukjB1 LEU 621 HD13 -0.41 -0.00 -0.08 -0.04 0.93 0.39 1ukjB1 LEU 621 HD23 -0.22 -0.03 -0.05 -0.04 0.89 0.55 1ukjB1 HIS 622 H -0.24 0.72 -0.01 -0.55 8.41 8.33 1ukjB1 HIS 622 HA -0.16 0.13 0.56 -0.75 4.63 4.40 1ukjB1 HIS 622 HB2 -0.57 0.04 0.05 -0.04 3.26 2.74 1ukjB1 HIS 622 HB3 -0.07 -0.01 -0.02 -0.04 3.20 3.06 1ukjB1 HIS 622 HD2 -1.41 0.09 0.08 -0.04 6.97 5.68 1ukjB1 HIS 622 HE1 0.14 -0.00 -0.07 -0.04 7.75 7.77 1ukjB1 HIS 623 H -0.04 0.57 -0.10 -0.55 8.41 8.29 1ukjB1 HIS 623 HA 0.02 0.20 0.92 -0.75 4.63 5.02 1ukjB1 HIS 623 HB2 0.08 0.09 0.06 -0.04 3.26 3.45 1ukjB1 HIS 623 HB3 0.07 -0.03 0.13 -0.04 3.20 3.33 1ukjB1 HIS 623 HD2 0.08 -0.04 -0.03 -0.04 6.97 6.94 1ukjB1 HIS 623 HE1 0.11 -0.00 -0.11 -0.04 7.75 7.70 1ukjB1 GLY 624 H -0.14 0.14 -0.38 -0.55 8.43 7.50 1ukjB1 GLY 624 HA2 0.18 0.15 0.77 -0.51 4.01 4.61 1ukjB1 GLY 624 HA3 -0.22 0.00 0.48 -0.51 4.01 3.76 1ukjB1 ILE 625 H -1.23 0.18 0.11 -0.55 8.25 6.76 1ukjB1 ILE 625 HA -0.16 0.09 0.26 -0.75 4.18 3.61 1ukjB1 ILE 625 HB -0.43 0.04 -0.20 -0.04 1.89 1.26 1ukjB1 ILE 625 HG12 -1.04 -0.01 -0.10 -0.04 1.49 0.30 1ukjB1 ILE 625 HG13 -2.23 -0.05 0.06 -0.04 1.21 -1.05 1ukjB1 ILE 625 HG23 -0.78 0.02 -0.11 -0.04 0.93 0.02 1ukjB1 ILE 625 HD13 -0.95 -0.04 -0.03 -0.04 0.88 -0.17 1ukjB1 GLY 626 H -0.33 0.20 -0.40 -0.55 8.43 7.36 1ukjB1 GLY 626 HA2 -0.14 0.14 0.38 -0.51 4.01 3.88 1ukjB1 GLY 626 HA3 -0.16 0.17 0.25 -0.51 4.01 3.76 1ukjB1 GLU 627 H 0.04 0.32 -0.47 -0.55 8.60 7.94 1ukjB1 GLU 627 HA -0.05 0.05 0.49 -0.75 4.29 4.03 1ukjB1 GLU 627 HB2 -0.00 0.13 -0.03 -0.04 2.09 2.15 1ukjB1 GLU 627 HB3 -0.12 -0.07 0.15 -0.04 1.99 1.91 1ukjB1 GLU 627 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1ukjB1 GLU 627 HG3 0.05 -0.02 -0.11 -0.04 2.34 2.22 1ukjB1 PHE 628 H 0.14 0.45 -0.83 -0.55 8.34 7.55 1ukjB1 PHE 628 HA 0.05 0.17 0.94 -0.75 4.62 5.03 1ukjB1 PHE 628 HB2 0.14 0.11 0.04 -0.04 3.15 3.40 1ukjB1 PHE 628 HB3 0.15 -0.05 0.10 -0.04 3.06 3.22 1ukjB1 PHE 628 HD2 0.13 0.09 -0.13 -0.04 7.28 7.34 1ukjB1 PHE 628 HE2 0.10 -0.04 -0.05 -0.04 7.38 7.36 1ukjB1 PHE 628 HZ 0.06 -0.05 -0.03 -0.04 7.32 7.25 1ukjB1 GLY 629 H 0.04 0.35 0.01 -0.55 8.43 8.28 1ukjB1 GLY 629 HA2 0.02 -0.00 0.28 -0.51 4.01 3.79 1ukjB1 GLY 629 HA3 0.06 0.17 0.92 -0.51 4.01 4.65 1ukjB1 VAL 630 H 0.01 0.24 0.01 -0.55 8.24 7.95 1ukjB1 VAL 630 HA -0.02 0.17 0.83 -0.75 4.13 4.36 1ukjB1 VAL 630 HB -0.11 -0.08 -0.19 -0.04 2.12 1.69 1ukjB1 VAL 630 HG13 -0.09 0.01 -0.30 -0.04 0.97 0.54 1ukjB1 VAL 630 HG23 0.00 0.09 -0.32 -0.04 0.95 0.69 1ukjB1 LYS 631 H -0.04 0.81 0.31 -0.55 8.42 8.95 1ukjB1 LYS 631 HA -0.06 0.06 0.63 -0.75 4.32 4.19 1ukjB1 LYS 631 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.83 1ukjB1 LYS 631 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.68 1ukjB1 LYS 631 HG2 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1ukjB1 LYS 631 HG3 -0.02 0.11 -0.04 -0.04 1.46 1.47 1ukjB1 LYS 631 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.48 1ukjB1 LYS 631 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1ukjB1 LYS 631 HE2 -0.00 0.45 0.02 -0.04 2.99 3.42 1ukjB1 LYS 631 HE3 -0.00 -0.09 0.00 -0.04 2.99 2.86 1ukjB1 LEU 632 H -0.09 0.20 0.23 -0.55 8.37 8.16 1ukjB1 LEU 632 HA -0.15 0.29 1.07 -0.75 4.35 4.79 1ukjB1 LEU 632 HB2 -0.24 -0.03 -0.02 -0.04 1.64 1.31 1ukjB1 LEU 632 HB3 -0.35 -0.06 -0.02 -0.04 1.64 1.16 1ukjB1 LEU 632 HG -0.22 0.13 -0.06 -0.04 1.64 1.45 1ukjB1 LEU 632 HD13 -0.60 0.05 -0.18 -0.04 0.93 0.16 1ukjB1 LEU 632 HD23 -0.28 0.01 -0.32 -0.04 0.89 0.25 1ukjB1 ARG 633 H -0.15 0.46 0.27 -0.55 8.46 8.49 1ukjB1 ARG 633 HA 0.03 0.08 0.67 -0.75 4.34 4.37 1ukjB1 ARG 633 HB2 -0.03 0.02 -0.31 -0.04 1.90 1.54 1ukjB1 ARG 633 HB3 -0.03 -0.05 -0.05 -0.04 1.80 1.64 1ukjB1 ARG 633 HG2 0.03 -0.01 0.03 -0.04 1.67 1.67 1ukjB1 ARG 633 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 1ukjB1 ARG 633 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 1ukjB1 ARG 633 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 1ukjB1 HIS 634 H 0.21 0.18 0.11 -0.55 8.41 8.37 1ukjB1 HIS 634 HA 0.04 0.19 0.77 -0.75 4.63 4.88 1ukjB1 HIS 634 HB2 0.05 -0.01 0.09 -0.04 3.26 3.35 1ukjB1 HIS 634 HB3 0.05 -0.05 -0.19 -0.04 3.20 2.96 1ukjB1 HIS 634 HD2 0.14 0.00 -0.07 -0.04 6.97 7.00 1ukjB1 HIS 634 HE1 0.34 -0.08 -0.11 -0.04 7.75 7.86 1ukjB1 VAL 635 H 0.06 0.89 0.32 -0.55 8.24 8.96 1ukjB1 VAL 635 HA 0.02 0.14 0.85 -0.75 4.13 4.38 1ukjB1 VAL 635 HB -0.02 -0.01 -0.10 -0.04 2.12 1.95 1ukjB1 VAL 635 HG13 -0.02 0.02 -0.28 -0.04 0.97 0.64 1ukjB1 VAL 635 HG23 -0.00 0.05 -0.38 -0.04 0.95 0.57 1ukjB1 ASP 636 H -0.00 0.22 0.11 -0.55 8.40 8.18 1ukjB1 ASP 636 HA 0.02 -0.02 0.51 -0.75 4.63 4.38 1ukjB1 ASP 636 HB2 -0.03 0.11 0.18 -0.04 2.71 2.93 1ukjB1 ASP 636 HB3 -0.01 0.01 0.27 -0.04 2.70 2.93 1ukjB1 MET 637 H -0.04 0.17 0.34 -0.55 8.47 8.40 1ukjB1 MET 637 HA -0.18 0.14 0.23 -0.75 4.52 3.95 1ukjB1 MET 637 HB2 -0.33 -0.02 0.04 -0.04 2.15 1.79 1ukjB1 MET 637 HB3 -0.81 -0.05 0.03 -0.04 2.03 1.16 1ukjB1 MET 637 HG2 -0.13 0.16 0.04 -0.04 2.63 2.66 1ukjB1 MET 637 HG3 -0.62 -0.04 -0.13 -0.04 2.56 1.72 1ukjB1 MET 637 HE3 0.02 0.05 -0.28 -0.04 2.10 1.85 1ukjB1 ALA 638 H 0.02 -0.00 -0.83 -0.55 8.40 7.04 1ukjB1 ALA 638 HA -0.09 0.01 0.73 -0.75 4.34 4.23 1ukjB1 ALA 638 HB3 -0.04 0.08 0.04 -0.04 1.41 1.45 1ukjB1 ASP 639 H -0.02 0.58 -0.02 -0.55 8.40 8.39 1ukjB1 ASP 639 HA -0.02 0.15 0.82 -0.75 4.63 4.82 1ukjB1 ASP 639 HB2 -0.00 0.02 0.11 -0.04 2.71 2.80 1ukjB1 ASP 639 HB3 -0.02 0.07 0.27 -0.04 2.70 2.98 1ukjB1 LEU 640 H -0.03 0.30 0.07 -0.55 8.37 8.17 1ukjB1 LEU 640 HA -0.04 0.11 0.38 -0.75 4.35 4.05 1ukjB1 LEU 640 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 1ukjB1 LEU 640 HB3 -0.01 0.08 0.01 -0.04 1.64 1.68 1ukjB1 LEU 640 HG -0.04 0.01 -0.13 -0.04 1.64 1.45 1ukjB1 LEU 640 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 1ukjB1 LEU 640 HD23 -0.04 0.04 -0.26 -0.04 0.89 0.59 1ukjB1 GLN 641 H -0.01 0.04 -0.17 -0.55 8.47 7.78 1ukjB1 GLN 641 HA -0.00 0.17 0.45 -0.75 4.36 4.22 1ukjB1 GLN 641 HB2 -0.01 -0.07 0.11 -0.04 2.15 2.14 1ukjB1 GLN 641 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 1ukjB1 GLN 641 HG2 -0.00 0.04 -0.01 -0.04 2.40 2.39 1ukjB1 GLN 641 HG3 -0.00 0.05 0.04 -0.04 2.39 2.44 1ukjB1 GLN 641 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1ukjB1 GLN 641 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 1ukjB1 ALA 642 H -0.02 0.03 -0.20 -0.55 8.40 7.67 1ukjB1 ALA 642 HA -0.01 0.12 0.39 -0.75 4.34 4.09 1ukjB1 ALA 642 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1ukjB1 LEU 643 H -0.03 0.33 -0.25 -0.55 8.37 7.88 1ukjB1 LEU 643 HA -0.05 0.03 0.26 -0.75 4.35 3.84 1ukjB1 LEU 643 HB2 -0.05 0.11 0.03 -0.04 1.64 1.68 1ukjB1 LEU 643 HB3 -0.04 0.06 -0.00 -0.04 1.64 1.61 1ukjB1 LEU 643 HG -0.09 -0.05 -0.13 -0.04 1.64 1.32 1ukjB1 LEU 643 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.74 1ukjB1 LEU 643 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.67 1ukjB1 GLU 644 H -0.02 0.42 -0.26 -0.55 8.60 8.20 1ukjB1 GLU 644 HA -0.04 0.01 0.28 -0.75 4.29 3.79 1ukjB1 GLU 644 HB2 0.01 0.19 0.19 -0.04 2.09 2.43 1ukjB1 GLU 644 HB3 0.02 0.03 -0.06 -0.04 1.99 1.94 1ukjB1 GLU 644 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 1ukjB1 GLU 644 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 1ukjB1 ALA 645 H -0.02 0.21 -0.46 -0.55 8.40 7.58 1ukjB1 ALA 645 HA -0.00 0.02 0.38 -0.75 4.34 3.98 1ukjB1 ALA 645 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 1ukjB1 ALA 646 H -0.03 0.67 0.03 -0.55 8.40 8.52 1ukjB1 ALA 646 HA -0.03 -0.03 0.29 -0.75 4.34 3.82 1ukjB1 ALA 646 HB3 -0.03 -0.05 0.01 -0.04 1.41 1.30 1ukjB1 MET 647 H -0.11 0.34 -0.52 -0.55 8.47 7.64 1ukjB1 MET 647 HA -0.14 -0.13 0.26 -0.75 4.52 3.75 1ukjB1 MET 647 HB2 -0.35 0.21 0.01 -0.04 2.15 1.98 1ukjB1 MET 647 HB3 -0.64 -0.02 -0.03 -0.04 2.03 1.30 1ukjB1 MET 647 HG2 -0.21 0.31 -0.10 -0.04 2.63 2.59 1ukjB1 MET 647 HG3 -0.64 -0.08 -0.10 -0.04 2.56 1.70 1ukjB1 MET 647 HE3 -0.22 0.03 -0.15 -0.04 2.10 1.71 1ukjB1 THR 648 H -0.08 0.17 0.22 -0.55 8.28 8.05 1ukjB1 THR 648 HA -0.00 0.23 0.68 -0.75 4.39 4.55 1ukjB1 THR 648 HB -0.00 0.02 0.17 -0.04 4.32 4.46 1ukjB1 THR 648 HG23 -0.02 0.08 -0.19 -0.04 1.22 1.05 1ukjB1 PRO 649 HA 0.05 0.21 0.54 -0.51 4.44 4.73 1ukjB1 PRO 649 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 1ukjB1 PRO 649 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1ukjB1 PRO 649 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1ukjB1 PRO 649 HG3 0.03 0.05 0.07 -0.04 2.03 2.15 1ukjB1 PRO 649 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1ukjB1 PRO 649 HD3 0.02 0.17 0.23 -0.04 3.65 4.02 1ukjB1 ALA 650 H 0.01 -0.03 -0.36 -0.55 8.40 7.47 1ukjB1 ALA 650 HA 0.01 0.24 0.69 -0.75 4.34 4.53 1ukjB1 ALA 650 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1ukjB1 THR 651 H -0.01 0.09 -0.23 -0.55 8.28 7.58 1ukjB1 THR 651 HA -0.02 -0.03 0.40 -0.75 4.39 3.99 1ukjB1 THR 651 HB -0.03 -0.00 -0.06 -0.04 4.32 4.18 1ukjB1 THR 651 HG23 -0.05 0.03 0.13 -0.04 1.22 1.28 1ukjB1 ARG 652 H -0.00 0.69 0.51 -0.55 8.46 9.10 1ukjB1 ARG 652 HA 0.02 0.25 0.84 -0.75 4.34 4.69 1ukjB1 ARG 652 HB2 0.01 -0.03 0.25 -0.04 1.90 2.09 1ukjB1 ARG 652 HB3 0.01 -0.06 0.00 -0.04 1.80 1.71 1ukjB1 ARG 652 HG2 0.02 0.08 0.10 -0.04 1.67 1.82 1ukjB1 ARG 652 HG3 0.02 -0.03 0.08 -0.04 1.67 1.70 1ukjB1 ARG 652 HD2 0.02 -0.07 -0.10 -0.04 3.22 3.03 1ukjB1 ARG 652 HD3 0.03 -0.07 0.09 -0.04 3.22 3.22 1ukjB1 VAL 653 H 0.01 0.28 0.30 -0.55 8.24 8.28 1ukjB1 VAL 653 HA 0.04 0.13 0.82 -0.75 4.13 4.37 1ukjB1 VAL 653 HB 0.05 0.13 0.13 -0.04 2.12 2.39 1ukjB1 VAL 653 HG13 0.02 0.04 -0.31 -0.04 0.97 0.68 1ukjB1 VAL 653 HG23 0.06 -0.04 -0.29 -0.04 0.95 0.63 1ukjB1 ILE 654 H 0.07 0.55 0.16 -0.55 8.25 8.49 1ukjB1 ILE 654 HA 0.10 0.19 0.91 -0.75 4.18 4.63 1ukjB1 ILE 654 HB 0.15 -0.06 0.02 -0.04 1.89 1.96 1ukjB1 ILE 654 HG12 0.03 -0.00 -0.12 -0.04 1.49 1.36 1ukjB1 ILE 654 HG13 0.04 -0.02 -0.35 -0.04 1.21 0.84 1ukjB1 ILE 654 HG23 0.27 -0.02 -0.21 -0.04 0.93 0.92 1ukjB1 ILE 654 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 1ukjB1 TYR 655 H 0.24 0.79 0.33 -0.55 8.29 9.09 1ukjB1 TYR 655 HA -0.07 0.42 1.10 -0.75 4.56 5.26 1ukjB1 TYR 655 HB2 -0.02 0.03 -0.15 -0.04 3.06 2.88 1ukjB1 TYR 655 HB3 -0.00 0.01 0.06 -0.04 2.98 3.00 1ukjB1 TYR 655 HD2 0.00 -0.00 -0.26 -0.04 7.15 6.85 1ukjB1 TYR 655 HE2 0.01 -0.08 -0.11 -0.04 6.85 6.63 1ukjB1 PHE 656 H -0.77 0.45 0.36 -0.55 8.34 7.84 1ukjB1 PHE 656 HA 0.06 0.04 0.59 -0.75 4.62 4.56 1ukjB1 PHE 656 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 1ukjB1 PHE 656 HB3 0.03 0.11 -0.07 -0.04 3.06 3.09 1ukjB1 PHE 656 HD2 -0.03 0.04 -0.49 -0.04 7.28 6.76 1ukjB1 PHE 656 HE2 -0.04 0.01 -0.24 -0.04 7.38 7.07 1ukjB1 PHE 656 HZ -0.04 0.03 -0.18 -0.04 7.32 7.10 1ukjB1 GLU 657 H 0.17 0.27 0.24 -0.55 8.60 8.73 1ukjB1 GLU 657 HA -0.16 0.11 0.99 -0.75 4.29 4.48 1ukjB1 GLU 657 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1ukjB1 GLU 657 HB3 -0.11 0.10 0.18 -0.04 1.99 2.12 1ukjB1 GLU 657 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 1ukjB1 GLU 657 HG3 0.09 -0.07 -0.07 -0.04 2.34 2.25 1ukjB1 SER 658 H -0.05 0.28 0.08 -0.55 8.46 8.23 1ukjB1 SER 658 HA 0.05 0.07 0.48 -0.75 4.49 4.34 1ukjB1 SER 658 HB2 0.21 -0.00 -0.22 -0.04 3.95 3.89 1ukjB1 SER 658 HB3 0.08 0.00 0.00 -0.04 3.93 3.98 1ukjB1 PRO 659 HA 0.06 0.18 0.08 -0.51 4.44 4.24 1ukjB1 PRO 659 HB2 0.14 -0.02 -0.14 -0.04 2.28 2.22 1ukjB1 PRO 659 HB3 0.13 0.22 -0.13 -0.04 2.02 2.20 1ukjB1 PRO 659 HG2 0.16 0.07 0.00 -0.04 2.03 2.22 1ukjB1 PRO 659 HG3 0.06 0.10 0.01 -0.04 2.03 2.15 1ukjB1 PRO 659 HD2 0.14 -0.06 0.12 -0.04 3.68 3.85 1ukjB1 PRO 659 HD3 0.06 0.19 0.35 -0.04 3.65 4.22 1ukjB1 ALA 660 H 0.10 0.25 -0.02 -0.55 8.40 8.18 1ukjB1 ALA 660 HA -0.07 0.11 0.75 -0.75 4.34 4.38 1ukjB1 ALA 660 HB3 0.11 0.08 0.06 -0.04 1.41 1.62 1ukjB1 ASN 661 H 0.05 0.17 0.05 -0.55 8.53 8.24 1ukjB1 ASN 661 HA 0.09 0.04 0.71 -0.75 4.76 4.84 1ukjB1 ASN 661 HB2 0.10 -0.00 0.01 -0.04 2.88 2.95 1ukjB1 ASN 661 HB3 0.09 0.09 0.04 -0.04 2.79 2.97 1ukjB1 ASN 661 HD21 0.38 0.06 -0.13 -0.04 7.03 7.30 1ukjB1 ASN 661 HD22 0.06 -0.06 -0.11 -0.04 7.74 7.59 1ukjB1 PRO 662 HA 0.06 0.01 0.32 -0.51 4.44 4.32 1ukjB1 PRO 662 HB2 -0.03 0.04 0.07 -0.04 2.28 2.32 1ukjB1 PRO 662 HB3 0.02 -0.01 0.04 -0.04 2.02 2.02 1ukjB1 PRO 662 HG2 -0.07 0.10 -0.02 -0.04 2.03 2.01 1ukjB1 PRO 662 HG3 0.01 0.13 -0.08 -0.04 2.03 2.05 1ukjB1 PRO 662 HD2 -0.06 0.04 0.21 -0.04 3.68 3.83 1ukjB1 PRO 662 HD3 -0.02 0.21 0.26 -0.04 3.65 4.06 1ukjB1 ASN 663 H -0.01 0.11 -0.22 -0.55 8.53 7.86 1ukjB1 ASN 663 HA -0.22 0.29 0.99 -0.75 4.76 5.07 1ukjB1 ASN 663 HB2 -0.13 0.03 0.09 -0.04 2.88 2.83 1ukjB1 ASN 663 HB3 -0.62 0.05 -0.08 -0.04 2.79 2.11 1ukjB1 ASN 663 HD21 -0.11 0.01 -0.05 -0.04 7.03 6.83 1ukjB1 ASN 663 HD22 -0.11 0.04 -0.05 -0.04 7.74 7.59 1ukjB1 MET 664 H 0.14 0.22 0.13 -0.55 8.47 8.41 1ukjB1 MET 664 HA 0.19 0.02 0.28 -0.75 4.52 4.26 1ukjB1 MET 664 HB2 0.46 0.15 0.20 -0.04 2.15 2.91 1ukjB1 MET 664 HB3 0.18 -0.03 0.13 -0.04 2.03 2.27 1ukjB1 MET 664 HG2 0.29 0.01 -0.54 -0.04 2.63 2.35 1ukjB1 MET 664 HG3 0.20 0.12 -0.12 -0.04 2.56 2.72 1ukjB1 MET 664 HE3 0.24 0.00 -0.25 -0.04 2.10 2.05 1ukjB1 HIS 665 H 0.20 0.10 -0.18 -0.55 8.41 7.98 1ukjB1 HIS 665 HA 0.06 0.09 0.45 -0.75 4.63 4.48 1ukjB1 HIS 665 HB2 -0.00 0.02 -0.04 -0.04 3.26 3.20 1ukjB1 HIS 665 HB3 0.02 -0.06 0.03 -0.04 3.20 3.15 1ukjB1 HIS 665 HD2 -0.00 -0.10 -0.15 -0.04 6.97 6.67 1ukjB1 HIS 665 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1ukjB1 MET 666 H -0.18 0.14 0.20 -0.55 8.47 8.08 1ukjB1 MET 666 HA -0.03 0.06 0.74 -0.75 4.52 4.54 1ukjB1 MET 666 HB2 -0.07 -0.01 -0.04 -0.04 2.15 1.98 1ukjB1 MET 666 HB3 -0.02 0.03 0.09 -0.04 2.03 2.10 1ukjB1 MET 666 HG2 0.16 0.07 0.11 -0.04 2.63 2.92 1ukjB1 MET 666 HG3 0.13 0.04 0.06 -0.04 2.56 2.75 1ukjB1 MET 666 HE3 0.06 0.06 0.04 -0.04 2.10 2.22 1ukjB1 ALA 667 H -0.03 0.19 0.14 -0.55 8.40 8.16 1ukjB1 ALA 667 HA -0.17 0.13 0.54 -0.75 4.34 4.09 1ukjB1 ALA 667 HB3 -0.16 0.03 -0.18 -0.04 1.41 1.07 1ukjB1 ASP 668 H -0.13 0.46 0.08 -0.55 8.40 8.26 1ukjB1 ASP 668 HA -0.03 0.20 0.78 -0.75 4.63 4.83 1ukjB1 ASP 668 HB2 -0.05 0.09 0.09 -0.04 2.71 2.79 1ukjB1 ASP 668 HB3 -0.06 0.02 0.22 -0.04 2.70 2.85 1ukjB1 ILE 669 H 0.04 0.35 -0.12 -0.55 8.25 7.97 1ukjB1 ILE 669 HA 0.19 0.02 0.20 -0.75 4.18 3.84 1ukjB1 ILE 669 HB 0.05 0.05 0.08 -0.04 1.89 2.02 1ukjB1 ILE 669 HG12 0.25 -0.09 -0.11 -0.04 1.49 1.50 1ukjB1 ILE 669 HG13 0.07 0.10 0.01 -0.04 1.21 1.34 1ukjB1 ILE 669 HG23 0.08 0.02 -0.16 -0.04 0.93 0.82 1ukjB1 ILE 669 HD13 0.03 0.01 -0.05 -0.04 0.88 0.84 1ukjB1 ALA 670 H 0.02 0.11 -0.08 -0.55 8.40 7.90 1ukjB1 ALA 670 HA 0.03 0.42 0.57 -0.75 4.34 4.60 1ukjB1 ALA 670 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1ukjB1 GLY 671 H 0.00 0.02 -0.43 -0.55 8.43 7.48 1ukjB1 GLY 671 HA2 -0.00 0.06 0.39 -0.51 4.01 3.95 1ukjB1 GLY 671 HA3 -0.02 0.00 0.31 -0.51 4.01 3.79 1ukjB1 VAL 672 H -0.01 0.52 -0.05 -0.55 8.24 8.15 1ukjB1 VAL 672 HA -0.01 0.04 0.51 -0.75 4.13 3.92 1ukjB1 VAL 672 HB -0.07 -0.03 -0.01 -0.04 2.12 1.97 1ukjB1 VAL 672 HG13 -0.22 0.05 -0.07 -0.04 0.97 0.69 1ukjB1 VAL 672 HG23 0.15 0.02 -0.27 -0.04 0.95 0.81 1ukjB1 ALA 673 H 0.05 0.41 -0.32 -0.55 8.40 7.99 1ukjB1 ALA 673 HA 0.06 -0.00 0.36 -0.75 4.34 4.01 1ukjB1 ALA 673 HB3 0.04 0.06 0.05 -0.04 1.41 1.52 1ukjB1 LYS 674 H 0.03 0.45 -0.21 -0.55 8.42 8.13 1ukjB1 LYS 674 HA 0.02 0.07 0.42 -0.75 4.32 4.08 1ukjB1 LYS 674 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1ukjB1 LYS 674 HB3 0.02 0.05 0.12 -0.04 1.79 1.95 1ukjB1 LYS 674 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.32 1ukjB1 LYS 674 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 1ukjB1 LYS 674 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1ukjB1 LYS 674 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1ukjB1 LYS 674 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1ukjB1 LYS 674 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1ukjB1 ILE 675 H 0.04 0.27 -0.20 -0.55 8.25 7.81 1ukjB1 ILE 675 HA 0.11 0.03 0.41 -0.75 4.18 3.98 1ukjB1 ILE 675 HB 0.03 0.03 0.13 -0.04 1.89 2.04 1ukjB1 ILE 675 HG12 0.07 0.00 0.03 -0.04 1.49 1.56 1ukjB1 ILE 675 HG13 0.04 0.04 0.07 -0.04 1.21 1.32 1ukjB1 ILE 675 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.68 1ukjB1 ILE 675 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1ukjB1 ALA 676 H 0.06 0.68 -0.13 -0.55 8.40 8.47 1ukjB1 ALA 676 HA 0.09 -0.04 0.31 -0.75 4.34 3.95 1ukjB1 ALA 676 HB3 0.06 0.06 0.02 -0.04 1.41 1.51 1ukjB1 ARG 677 H 0.06 0.37 -0.48 -0.55 8.46 7.86 1ukjB1 ARG 677 HA 0.04 0.04 0.46 -0.75 4.34 4.12 1ukjB1 ARG 677 HB2 0.03 0.19 0.21 -0.04 1.90 2.29 1ukjB1 ARG 677 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 1ukjB1 ARG 677 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1ukjB1 ARG 677 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 1ukjB1 ARG 677 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1ukjB1 ARG 677 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 1ukjB1 LYS 678 H 0.03 0.36 -0.04 -0.55 8.42 8.22 1ukjB1 LYS 678 HA -0.05 0.01 0.42 -0.75 4.32 3.94 1ukjB1 LYS 678 HB2 -0.17 0.06 0.18 -0.04 1.87 1.89 1ukjB1 LYS 678 HB3 -0.23 -0.04 0.01 -0.04 1.79 1.49 1ukjB1 LYS 678 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.35 1ukjB1 LYS 678 HG3 -0.02 0.10 0.11 -0.04 1.46 1.61 1ukjB1 LYS 678 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1ukjB1 LYS 678 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 1ukjB1 LYS 678 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1ukjB1 LYS 678 HE3 0.01 0.09 -0.08 -0.04 2.99 2.96 1ukjB1 HIS 679 H 0.09 0.32 -0.10 -0.55 8.41 8.17 1ukjB1 HIS 679 HA 0.01 0.03 0.43 -0.75 4.63 4.35 1ukjB1 HIS 679 HB2 0.01 -0.02 -0.01 -0.04 3.26 3.20 1ukjB1 HIS 679 HB3 0.01 0.05 -0.03 -0.04 3.20 3.18 1ukjB1 HIS 679 HD2 0.01 0.49 0.06 -0.04 6.97 7.48 1ukjB1 HIS 679 HE1 0.00 0.02 -0.06 -0.04 7.75 7.66 1ukjB1 GLY 680 H 0.09 0.37 -0.20 -0.55 8.43 8.15 1ukjB1 GLY 680 HA2 0.04 -0.00 0.30 -0.51 4.01 3.84 1ukjB1 GLY 680 HA3 0.04 0.10 0.78 -0.51 4.01 4.42 1ukjB1 ALA 681 H 0.07 0.56 0.25 -0.55 8.40 8.73 1ukjB1 ALA 681 HA 0.04 0.33 0.86 -0.75 4.34 4.81 1ukjB1 ALA 681 HB3 0.04 -0.04 -0.22 -0.04 1.41 1.15 1ukjB1 THR 682 H 0.04 0.70 0.31 -0.55 8.28 8.78 1ukjB1 THR 682 HA 0.03 0.12 0.75 -0.75 4.39 4.54 1ukjB1 THR 682 HB 0.03 0.03 0.21 -0.04 4.32 4.56 1ukjB1 THR 682 HG23 0.02 -0.04 -0.20 -0.04 1.22 0.97 1ukjB1 VAL 683 H 0.03 0.24 0.20 -0.55 8.24 8.17 1ukjB1 VAL 683 HA 0.06 0.23 0.86 -0.75 4.13 4.52 1ukjB1 VAL 683 HB 0.03 -0.11 0.18 -0.04 2.12 2.18 1ukjB1 VAL 683 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.87 1ukjB1 VAL 683 HG23 0.08 0.05 -0.11 -0.04 0.95 0.93 1ukjB1 VAL 684 H -0.06 0.79 0.39 -0.55 8.24 8.81 1ukjB1 VAL 684 HA -0.12 0.23 1.04 -0.75 4.13 4.52 1ukjB1 VAL 684 HB -0.02 -0.04 -0.06 -0.04 2.12 1.96 1ukjB1 VAL 684 HG13 0.05 0.04 -0.19 -0.04 0.97 0.84 1ukjB1 VAL 684 HG23 -0.01 -0.03 -0.18 -0.04 0.95 0.69 1ukjB1 VAL 685 H -0.28 0.60 0.36 -0.55 8.24 8.37 1ukjB1 VAL 685 HA -0.82 0.25 1.07 -0.75 4.13 3.86 1ukjB1 VAL 685 HB -0.29 -0.02 0.10 -0.04 2.12 1.86 1ukjB1 VAL 685 HG13 -0.41 -0.00 -0.15 -0.04 0.97 0.37 1ukjB1 VAL 685 HG23 -0.55 0.01 -0.16 -0.04 0.95 0.21 1ukjB1 ASP 686 H -0.51 0.64 0.39 -0.55 8.40 8.38 1ukjB1 ASP 686 HA -0.26 0.16 0.86 -0.75 4.63 4.63 1ukjB1 ASP 686 HB2 -0.25 0.03 0.06 -0.04 2.71 2.51 1ukjB1 ASP 686 HB3 -0.21 -0.00 0.25 -0.04 2.70 2.70 1ukjB1 ASN 687 H -0.38 0.41 0.22 -0.55 8.53 8.24 1ukjB1 ASN 687 HA -0.12 0.16 0.61 -0.75 4.76 4.67 1ukjB1 ASN 687 HB2 -0.23 0.01 0.07 -0.04 2.88 2.69 1ukjB1 ASN 687 HB3 -0.49 0.02 0.10 -0.04 2.79 2.38 1ukjB1 ASN 687 HD21 0.06 0.60 -0.06 -0.04 7.03 7.59 1ukjB1 ASN 687 HD22 0.09 -0.06 -0.02 -0.04 7.74 7.71 1ukjB1 THR 688 H -0.07 0.17 -0.44 -0.55 8.28 7.40 1ukjB1 THR 688 HA 0.29 0.06 0.43 -0.75 4.39 4.42 1ukjB1 THR 688 HB 0.09 0.00 0.11 -0.04 4.32 4.49 1ukjB1 THR 688 HG23 0.15 0.05 -0.09 -0.04 1.22 1.29 1ukjB1 TYR 689 H 0.28 0.10 -0.03 -0.55 8.29 8.08 1ukjB1 TYR 689 HA 0.26 0.07 0.36 -0.75 4.56 4.50 1ukjB1 TYR 689 HB2 0.07 0.02 0.04 -0.04 3.06 3.15 1ukjB1 TYR 689 HB3 0.10 0.08 -0.10 -0.04 2.98 3.02 1ukjB1 TYR 689 HD2 0.09 -0.02 -0.10 -0.04 7.15 7.07 1ukjB1 TYR 689 HE2 0.08 -0.02 -0.14 -0.04 6.85 6.73 1ukjB1 CYS 690 H 0.17 0.03 -0.26 -0.55 8.50 7.90 1ukjB1 CYS 690 HA 0.02 0.10 0.63 -0.75 4.58 4.58 1ukjB1 CYS 690 HB2 0.06 -0.03 0.07 -0.04 2.97 3.03 1ukjB1 CYS 690 HB3 0.02 0.00 -0.05 -0.04 2.97 2.90 1ukjB1 THR 691 H 0.21 0.26 -0.05 -0.55 8.28 8.14 1ukjB1 THR 691 HA 0.23 0.06 0.37 -0.75 4.39 4.30 1ukjB1 THR 691 HB 0.10 -0.00 0.12 -0.04 4.32 4.50 1ukjB1 THR 691 HG23 0.04 0.02 -0.34 -0.04 1.22 0.90 1ukjB1 PRO 692 HA 0.15 0.33 0.46 -0.51 4.44 4.87 1ukjB1 PRO 692 HB2 0.27 0.24 -0.18 -0.04 2.28 2.57 1ukjB1 PRO 692 HB3 0.16 -0.03 -0.05 -0.04 2.02 2.06 1ukjB1 PRO 692 HG2 0.25 0.04 -0.03 -0.04 2.03 2.25 1ukjB1 PRO 692 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1ukjB1 PRO 692 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 1ukjB1 PRO 692 HD3 -0.05 0.07 0.13 -0.04 3.65 3.75 1ukjB1 TYR 693 H 0.17 -0.01 -0.89 -0.55 8.29 7.01 1ukjB1 TYR 693 HA -0.60 0.17 0.62 -0.75 4.56 3.99 1ukjB1 TYR 693 HB2 -0.41 -0.05 -0.05 -0.04 3.06 2.51 1ukjB1 TYR 693 HB3 -0.15 0.05 -0.02 -0.04 2.98 2.82 1ukjB1 TYR 693 HD2 -0.87 0.03 -0.06 -0.04 7.15 6.21 1ukjB1 TYR 693 HE2 -0.18 -0.03 -0.04 -0.04 6.85 6.55 1ukjB1 LEU 694 H -0.03 0.45 -0.07 -0.55 8.37 8.17 1ukjB1 LEU 694 HA -0.32 0.12 0.88 -0.75 4.35 4.28 1ukjB1 LEU 694 HB2 -0.05 0.37 0.20 -0.04 1.64 2.12 1ukjB1 LEU 694 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.55 1ukjB1 LEU 694 HG -0.14 -0.07 0.04 -0.04 1.64 1.44 1ukjB1 LEU 694 HD13 -0.21 0.02 -0.21 -0.04 0.93 0.49 1ukjB1 LEU 694 HD23 -0.08 0.04 0.09 -0.04 0.89 0.89 1ukjB1 GLN 695 H -0.02 0.34 -0.05 -0.55 8.47 8.19 1ukjB1 GLN 695 HA -0.04 0.21 0.63 -0.75 4.36 4.40 1ukjB1 GLN 695 HB2 -0.03 0.06 -0.36 -0.04 2.15 1.78 1ukjB1 GLN 695 HB3 0.00 -0.12 -0.06 -0.04 2.02 1.81 1ukjB1 GLN 695 HG2 -0.01 -0.14 -0.13 -0.04 2.40 2.08 1ukjB1 GLN 695 HG3 -0.02 0.49 0.03 -0.04 2.39 2.85 1ukjB1 GLN 695 HE21 -0.01 0.09 -0.00 -0.04 6.97 7.01 1ukjB1 GLN 695 HE22 -0.02 -0.08 -0.08 -0.04 7.69 7.47 1ukjB1 ARG 696 H -0.01 0.24 0.02 -0.55 8.46 8.17 1ukjB1 ARG 696 HA 0.04 0.19 0.93 -0.75 4.34 4.75 1ukjB1 ARG 696 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 1ukjB1 ARG 696 HB3 0.02 -0.11 0.18 -0.04 1.80 1.85 1ukjB1 ARG 696 HG2 0.06 -0.02 0.03 -0.04 1.67 1.71 1ukjB1 ARG 696 HG3 0.08 0.10 0.02 -0.04 1.67 1.83 1ukjB1 ARG 696 HD2 0.04 -0.09 -0.03 -0.04 3.22 3.10 1ukjB1 ARG 696 HD3 0.10 0.09 -0.02 -0.04 3.22 3.35 1ukjB1 PRO 697 HA -0.01 0.02 0.35 -0.51 4.44 4.29 1ukjB1 PRO 697 HB2 -0.07 0.06 -0.02 -0.04 2.28 2.21 1ukjB1 PRO 697 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.89 1ukjB1 PRO 697 HG2 -0.10 -0.00 -0.00 -0.04 2.03 1.88 1ukjB1 PRO 697 HG3 -0.06 0.04 -0.02 -0.04 2.03 1.96 1ukjB1 PRO 697 HD2 0.00 0.18 0.08 -0.04 3.68 3.90 1ukjB1 PRO 697 HD3 -0.01 0.15 -0.42 -0.04 3.65 3.33 1ukjB1 LEU 698 H -0.01 0.15 -0.39 -0.55 8.37 7.58 1ukjB1 LEU 698 HA -0.01 0.12 0.22 -0.75 4.35 3.93 1ukjB1 LEU 698 HB2 0.01 0.05 -0.03 -0.04 1.64 1.64 1ukjB1 LEU 698 HB3 0.01 0.19 -0.16 -0.04 1.64 1.63 1ukjB1 LEU 698 HG 0.00 0.07 -0.15 -0.04 1.64 1.52 1ukjB1 LEU 698 HD13 -0.02 -0.04 -0.35 -0.04 0.93 0.48 1ukjB1 LEU 698 HD23 0.01 -0.00 -0.26 -0.04 0.89 0.59 1ukjB1 GLU 699 H 0.01 0.47 -0.16 -0.55 8.60 8.37 1ukjB1 GLU 699 HA 0.01 0.13 0.55 -0.75 4.29 4.22 1ukjB1 GLU 699 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 1ukjB1 GLU 699 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1ukjB1 GLU 699 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1ukjB1 GLU 699 HG3 0.02 0.07 0.00 -0.04 2.34 2.39 1ukjB1 LEU 700 H 0.00 0.25 -0.30 -0.55 8.37 7.78 1ukjB1 LEU 700 HA 0.01 0.13 0.60 -0.75 4.35 4.33 1ukjB1 LEU 700 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1ukjB1 LEU 700 HB3 0.02 -0.19 -0.05 -0.04 1.64 1.39 1ukjB1 LEU 700 HG 0.01 -0.15 0.06 -0.04 1.64 1.52 1ukjB1 LEU 700 HD13 -0.00 0.06 -0.06 -0.04 0.93 0.88 1ukjB1 LEU 700 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1ukjB1 GLY 701 H 0.01 0.34 -0.48 -0.55 8.43 7.75 1ukjB1 GLY 701 HA2 0.01 0.05 0.26 -0.51 4.01 3.83 1ukjB1 GLY 701 HA3 0.02 0.10 0.89 -0.51 4.01 4.51 1ukjB1 ALA 702 H 0.01 0.24 -0.07 -0.55 8.40 8.03 1ukjB1 ALA 702 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 1ukjB1 ALA 702 HB3 -0.05 -0.04 -0.21 -0.04 1.41 1.06 1ukjB1 ASP 703 H -0.02 0.63 0.43 -0.55 8.40 8.89 1ukjB1 ASP 703 HA 0.00 0.21 0.92 -0.75 4.63 5.01 1ukjB1 ASP 703 HB2 0.00 0.07 0.18 -0.04 2.71 2.92 1ukjB1 ASP 703 HB3 0.01 -0.10 0.08 -0.04 2.70 2.65 1ukjB1 LEU 704 H -0.04 0.36 0.41 -0.55 8.37 8.55 1ukjB1 LEU 704 HA -0.01 0.27 0.93 -0.75 4.35 4.78 1ukjB1 LEU 704 HB2 -0.01 -0.01 -0.09 -0.04 1.64 1.49 1ukjB1 LEU 704 HB3 -0.02 -0.07 -0.12 -0.04 1.64 1.39 1ukjB1 LEU 704 HG 0.01 -0.03 -0.13 -0.04 1.64 1.45 1ukjB1 LEU 704 HD13 0.01 0.07 -0.06 -0.04 0.93 0.91 1ukjB1 LEU 704 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 1ukjB1 VAL 705 H -0.02 0.67 0.39 -0.55 8.24 8.73 1ukjB1 VAL 705 HA -0.16 0.28 1.10 -0.75 4.13 4.60 1ukjB1 VAL 705 HB -0.16 -0.03 0.03 -0.04 2.12 1.92 1ukjB1 VAL 705 HG13 -0.09 -0.00 -0.05 -0.04 0.97 0.79 1ukjB1 VAL 705 HG23 0.02 -0.00 0.06 -0.04 0.95 0.99 1ukjB1 VAL 706 H -0.19 0.44 0.36 -0.55 8.24 8.30 1ukjB1 VAL 706 HA 0.00 0.33 1.16 -0.75 4.13 4.87 1ukjB1 VAL 706 HB 0.02 -0.06 -0.01 -0.04 2.12 2.03 1ukjB1 VAL 706 HG13 0.03 0.02 -0.22 -0.04 0.97 0.76 1ukjB1 VAL 706 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 1ukjB1 HIS 707 H 0.09 0.58 0.44 -0.55 8.41 8.97 1ukjB1 HIS 707 HA 0.00 0.11 0.94 -0.75 4.63 4.93 1ukjB1 HIS 707 HB2 0.01 0.07 0.01 -0.04 3.26 3.31 1ukjB1 HIS 707 HB3 0.02 -0.04 -0.21 -0.04 3.20 2.92 1ukjB1 HIS 707 HD2 0.01 0.02 -0.30 -0.04 6.97 6.66 1ukjB1 HIS 707 HE1 0.05 0.06 0.03 -0.04 7.75 7.85 1ukjB1 SER 708 H 0.12 0.27 0.09 -0.55 8.46 8.40 1ukjB1 SER 708 HA 0.02 0.05 0.97 -0.75 4.49 4.78 1ukjB1 SER 708 HB2 -0.08 -0.05 0.14 -0.04 3.95 3.92 1ukjB1 SER 708 HB3 -0.01 0.08 0.26 -0.04 3.93 4.22 1ukjB1 ALA 709 H 0.04 0.28 -0.09 -0.55 8.40 8.09 1ukjB1 ALA 709 HA 0.03 0.08 0.41 -0.75 4.34 4.10 1ukjB1 ALA 709 HB3 0.00 0.01 -0.19 -0.04 1.41 1.20 1ukjB1 THR 710 H 0.01 -0.01 -0.56 -0.55 8.28 7.17 1ukjB1 THR 710 HA 0.01 0.20 0.28 -0.75 4.39 4.12 1ukjB1 THR 710 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1ukjB1 THR 710 HG23 0.01 0.08 0.11 -0.04 1.22 1.38 1ukjB1 TYR 712 HA -0.05 0.14 0.39 -0.75 4.56 4.28 1ukjB1 TYR 712 HB2 0.01 0.00 0.07 -0.04 3.06 3.10 1ukjB1 TYR 712 HB3 -0.01 0.02 -0.10 -0.04 2.98 2.85 1ukjB1 TYR 712 HD2 -0.11 0.09 0.04 -0.04 7.15 7.13 1ukjB1 TYR 712 HE2 -0.72 0.03 0.03 -0.04 6.85 6.15 1ukjB1 LEU 713 H 0.10 0.12 0.10 -0.55 8.37 8.15 1ukjB1 LEU 713 HA 0.05 0.06 0.31 -0.75 4.35 4.02 1ukjB1 LEU 713 HB2 0.01 -0.10 0.19 -0.04 1.64 1.70 1ukjB1 LEU 713 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 1ukjB1 LEU 713 HG -0.07 0.06 -0.00 -0.04 1.64 1.58 1ukjB1 LEU 713 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 1ukjB1 LEU 713 HD23 -0.27 -0.02 -0.08 -0.04 0.89 0.48 1ukjB1 SER 714 H 0.04 0.37 -0.12 -0.55 8.46 8.20 1ukjB1 SER 714 HA 0.06 0.07 0.52 -0.75 4.49 4.38 1ukjB1 SER 714 HB2 0.03 -0.07 0.01 -0.04 3.95 3.89 1ukjB1 SER 714 HB3 0.03 0.24 0.15 -0.04 3.93 4.31 1ukjB1 GLY 715 H 0.04 0.04 -0.56 -0.55 8.43 7.41 1ukjB1 GLY 715 HA2 0.01 0.38 0.43 -0.51 4.01 4.31 1ukjB1 GLY 715 HA3 -0.04 0.10 0.24 -0.51 4.01 3.81 1ukjB1 HIS 716 H 0.16 0.09 -0.76 -0.55 8.41 7.36 1ukjB1 HIS 716 HA 0.01 0.13 1.07 -0.75 4.63 5.09 1ukjB1 HIS 716 HB2 -0.00 -0.03 0.02 -0.04 3.26 3.21 1ukjB1 HIS 716 HB3 -0.00 -0.02 0.13 -0.04 3.20 3.27 1ukjB1 HIS 716 HD2 -0.00 -0.06 0.00 -0.04 6.97 6.87 1ukjB1 HIS 716 HE1 -0.00 0.07 -0.01 -0.04 7.75 7.77 1ukjB1 GLY 717 H 0.03 0.13 -0.14 -0.55 8.43 7.90 1ukjB1 GLY 717 HA2 0.01 0.14 0.27 -0.51 4.01 3.93 1ukjB1 GLY 717 HA3 0.01 0.05 0.28 -0.51 4.01 3.84 1ukjB1 ASP 718 H 0.05 -0.02 -0.18 -0.55 8.40 7.70 1ukjB1 ASP 718 HA 0.03 0.25 0.90 -0.75 4.63 5.06 1ukjB1 ASP 718 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 1ukjB1 ASP 718 HB3 0.04 0.10 -0.06 -0.04 2.70 2.74 1ukjB1 ILE 719 H 0.03 0.05 0.04 -0.55 8.25 7.82 1ukjB1 ILE 719 HA 0.04 0.25 0.90 -0.75 4.18 4.61 1ukjB1 ILE 719 HB 0.03 0.01 -0.03 -0.04 1.89 1.86 1ukjB1 ILE 719 HG12 0.02 0.01 -0.11 -0.04 1.49 1.36 1ukjB1 ILE 719 HG13 0.02 -0.03 -0.17 -0.04 1.21 0.99 1ukjB1 ILE 719 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 1ukjB1 ILE 719 HD13 0.01 0.03 -0.30 -0.04 0.88 0.57 1ukjB1 THR 720 H 0.03 0.29 0.14 -0.55 8.28 8.20 1ukjB1 THR 720 HA 0.02 0.06 0.83 -0.75 4.39 4.55 1ukjB1 THR 720 HB 0.03 0.07 0.17 -0.04 4.32 4.55 1ukjB1 THR 720 HG23 0.03 -0.00 0.04 -0.04 1.22 1.24 1ukjB1 ALA 721 H 0.02 0.12 0.10 -0.55 8.40 8.09 1ukjB1 ALA 721 HA 0.02 0.27 0.15 -0.75 4.34 4.03 1ukjB1 ALA 721 HB3 0.01 0.05 -0.21 -0.04 1.41 1.22 1ukjB1 GLY 722 H 0.02 0.76 0.15 -0.55 8.43 8.81 1ukjB1 GLY 722 HA2 0.04 0.05 0.90 -0.51 4.01 4.49 1ukjB1 GLY 722 HA3 0.03 0.15 -0.06 -0.51 4.01 3.61 1ukjB1 ILE 723 H 0.08 0.45 0.38 -0.55 8.25 8.61 1ukjB1 ILE 723 HA 0.04 0.34 0.99 -0.75 4.18 4.79 1ukjB1 ILE 723 HB 0.10 -0.11 -0.03 -0.04 1.89 1.81 1ukjB1 ILE 723 HG12 0.02 -0.19 -0.99 -0.04 1.49 0.29 1ukjB1 ILE 723 HG13 -0.03 0.00 -0.22 -0.04 1.21 0.93 1ukjB1 ILE 723 HG23 0.04 0.03 -0.19 -0.04 0.93 0.77 1ukjB1 ILE 723 HD13 -0.00 0.03 -0.06 -0.04 0.88 0.81 1ukjB1 VAL 724 H 0.04 0.68 0.37 -0.55 8.24 8.78 1ukjB1 VAL 724 HA 0.04 0.25 1.16 -0.75 4.13 4.83 1ukjB1 VAL 724 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 1ukjB1 VAL 724 HG13 0.03 0.01 -0.21 -0.04 0.97 0.75 1ukjB1 VAL 724 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.78 1ukjB1 VAL 725 H 0.04 0.66 0.36 -0.55 8.24 8.75 1ukjB1 VAL 725 HA 0.03 0.29 1.17 -0.75 4.13 4.86 1ukjB1 VAL 725 HB 0.06 -0.06 0.05 -0.04 2.12 2.13 1ukjB1 VAL 725 HG13 0.02 0.04 -0.19 -0.04 0.97 0.81 1ukjB1 VAL 725 HG23 0.06 -0.01 -0.32 -0.04 0.95 0.63 1ukjB1 GLY 726 H 0.02 0.77 0.31 -0.55 8.43 8.98 1ukjB1 GLY 726 HA2 0.01 0.15 0.50 -0.51 4.01 4.16 1ukjB1 GLY 726 HA3 0.01 0.03 0.53 -0.51 4.01 4.07 1ukjB1 SER 727 H 0.01 0.26 0.26 -0.55 8.46 8.45 1ukjB1 SER 727 HA 0.01 0.11 0.70 -0.75 4.49 4.57 1ukjB1 SER 727 HB2 0.01 0.12 0.21 -0.04 3.95 4.25 1ukjB1 SER 727 HB3 0.01 0.19 0.25 -0.04 3.93 4.34 1ukjB1 GLN 728 H 0.01 0.23 0.19 -0.55 8.47 8.36 1ukjB1 GLN 728 HA 0.02 0.10 0.32 -0.75 4.36 4.04 1ukjB1 GLN 728 HB2 0.01 0.08 0.09 -0.04 2.15 2.30 1ukjB1 GLN 728 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1ukjB1 GLN 728 HG2 0.01 0.05 -0.02 -0.04 2.40 2.41 1ukjB1 GLN 728 HG3 0.01 -0.02 -0.10 -0.04 2.39 2.24 1ukjB1 GLN 728 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 1ukjB1 GLN 728 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1ukjB1 ALA 729 H 0.02 0.08 -0.14 -0.55 8.40 7.80 1ukjB1 ALA 729 HA 0.02 0.14 0.46 -0.75 4.34 4.20 1ukjB1 ALA 729 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1ukjB1 LEU 730 H 0.02 0.01 -0.21 -0.55 8.37 7.64 1ukjB1 LEU 730 HA 0.03 0.14 0.38 -0.75 4.35 4.14 1ukjB1 LEU 730 HB2 0.02 -0.12 0.16 -0.04 1.64 1.66 1ukjB1 LEU 730 HB3 0.02 0.03 -0.08 -0.04 1.64 1.56 1ukjB1 LEU 730 HG 0.02 0.01 -0.06 -0.04 1.64 1.58 1ukjB1 LEU 730 HD13 0.03 0.02 -0.03 -0.04 0.93 0.90 1ukjB1 LEU 730 HD23 0.02 0.03 0.03 -0.04 0.89 0.92 1ukjB1 VAL 731 H 0.02 0.70 -0.16 -0.55 8.24 8.25 1ukjB1 VAL 731 HA 0.03 0.01 0.26 -0.75 4.13 3.68 1ukjB1 VAL 731 HB 0.02 0.05 -0.14 -0.04 2.12 2.01 1ukjB1 VAL 731 HG13 0.02 -0.01 -0.37 -0.04 0.97 0.58 1ukjB1 VAL 731 HG23 0.02 0.06 -0.29 -0.04 0.95 0.70 1ukjB1 ASP 732 H 0.02 0.50 -0.31 -0.55 8.40 8.06 1ukjB1 ASP 732 HA 0.02 0.03 0.44 -0.75 4.63 4.37 1ukjB1 ASP 732 HB2 0.02 0.09 0.20 -0.04 2.71 2.98 1ukjB1 ASP 732 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 1ukjB1 ARG 733 H 0.03 0.46 -0.20 -0.55 8.46 8.20 1ukjB1 ARG 733 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1ukjB1 ARG 733 HB2 0.03 0.18 0.17 -0.04 1.90 2.24 1ukjB1 ARG 733 HB3 0.04 0.02 -0.09 -0.04 1.80 1.72 1ukjB1 ARG 733 HG2 0.03 -0.00 0.01 -0.04 1.67 1.67 1ukjB1 ARG 733 HG3 0.03 -0.04 0.03 -0.04 1.67 1.64 1ukjB1 ARG 733 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1ukjB1 ARG 733 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 1ukjB1 ILE 734 H 0.04 0.43 -0.24 -0.55 8.25 7.92 1ukjB1 ILE 734 HA 0.06 0.03 0.45 -0.75 4.18 3.96 1ukjB1 ILE 734 HB 0.04 0.08 0.03 -0.04 1.89 2.00 1ukjB1 ILE 734 HG12 0.06 0.07 0.05 -0.04 1.49 1.63 1ukjB1 ILE 734 HG13 0.04 0.24 0.04 -0.04 1.21 1.49 1ukjB1 ILE 734 HG23 0.05 0.01 -0.25 -0.04 0.93 0.71 1ukjB1 ILE 734 HD13 0.04 -0.05 -0.14 -0.04 0.88 0.69 1ukjB1 ARG 735 H 0.04 0.45 -0.36 -0.55 8.46 8.03 1ukjB1 ARG 735 HA 0.04 -0.04 0.54 -0.75 4.34 4.13 1ukjB1 ARG 735 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 1ukjB1 ARG 735 HB3 0.03 0.15 0.28 -0.04 1.80 2.23 1ukjB1 ARG 735 HG2 0.04 -0.02 -0.25 -0.04 1.67 1.39 1ukjB1 ARG 735 HG3 0.03 0.03 0.11 -0.04 1.67 1.80 1ukjB1 ARG 735 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 1ukjB1 ARG 735 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1ukjB1 LEU 736 H 0.04 0.73 0.08 -0.55 8.37 8.67 1ukjB1 LEU 736 HA 0.05 0.03 0.43 -0.75 4.35 4.11 1ukjB1 LEU 736 HB2 0.04 0.18 0.15 -0.04 1.64 1.96 1ukjB1 LEU 736 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 1ukjB1 LEU 736 HG 0.06 -0.02 0.06 -0.04 1.64 1.71 1ukjB1 LEU 736 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 1ukjB1 LEU 736 HD23 0.05 0.00 -0.00 -0.04 0.89 0.89 1ukjB1 GLN 737 H 0.04 0.11 -0.65 -0.55 8.47 7.42 1ukjB1 GLN 737 HA 0.02 0.14 0.93 -0.75 4.36 4.69 1ukjB1 GLN 737 HB2 0.04 -0.00 0.07 -0.04 2.15 2.21 1ukjB1 GLN 737 HB3 0.02 -0.01 0.01 -0.04 2.02 2.01 1ukjB1 GLN 737 HG2 0.02 0.01 -0.18 -0.04 2.40 2.21 1ukjB1 GLN 737 HG3 0.03 -0.09 -0.34 -0.04 2.39 1.96 1ukjB1 GLN 737 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 1ukjB1 GLN 737 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.60 1ukjB1 GLY 738 H 0.06 0.22 0.15 -0.55 8.43 8.32 1ukjB1 GLY 738 HA2 0.09 0.04 0.40 -0.51 4.01 4.02 1ukjB1 GLY 738 HA3 0.09 0.26 0.47 -0.51 4.01 4.32 1ukjB1 LEU 739 H 0.05 0.59 0.12 -0.55 8.37 8.58 1ukjB1 LEU 739 HA 0.04 -0.10 0.50 -0.75 4.35 4.03 1ukjB1 LEU 739 HB2 0.04 -0.07 0.05 -0.04 1.64 1.62 1ukjB1 LEU 739 HB3 0.04 0.20 0.28 -0.04 1.64 2.12 1ukjB1 LEU 739 HG 0.04 0.08 -0.37 -0.04 1.64 1.36 1ukjB1 LEU 739 HD13 0.03 -0.08 -0.26 -0.04 0.93 0.58 1ukjB1 LEU 739 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 1ukjB1 LYS 740 H 0.04 0.49 -0.04 -0.55 8.42 8.36 1ukjB1 LYS 740 HA 0.06 -0.01 0.29 -0.75 4.32 3.90 1ukjB1 LYS 740 HB2 0.06 0.13 0.09 -0.04 1.87 2.11 1ukjB1 LYS 740 HB3 0.04 0.07 -0.16 -0.04 1.79 1.70 1ukjB1 LYS 740 HG2 0.05 0.00 -0.21 -0.04 1.46 1.27 1ukjB1 LYS 740 HG3 0.10 -0.11 -0.02 -0.04 1.46 1.39 1ukjB1 LYS 740 HD2 0.10 -0.06 0.02 -0.04 1.69 1.71 1ukjB1 LYS 740 HD3 0.06 0.24 0.04 -0.04 1.68 1.97 1ukjB1 LYS 740 HE2 0.10 -0.07 -0.00 -0.04 2.99 2.98 1ukjB1 LYS 740 HE3 0.05 0.03 0.01 -0.04 2.99 3.04 1ukjB1 ASP 741 H 0.01 0.30 -0.26 -0.55 8.40 7.90 1ukjB1 ASP 741 HA -0.01 0.21 1.03 -0.75 4.63 5.10 1ukjB1 ASP 741 HB2 -0.03 0.10 0.10 -0.04 2.71 2.84 1ukjB1 ASP 741 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.58 1ukjB1 MET 742 H -0.05 0.45 0.08 -0.55 8.47 8.40 1ukjB1 MET 742 HA -0.20 0.17 0.72 -0.75 4.52 4.46 1ukjB1 MET 742 HB2 -0.13 0.07 0.10 -0.04 2.15 2.14 1ukjB1 MET 742 HB3 -0.57 -0.06 0.11 -0.04 2.03 1.48 1ukjB1 MET 742 HG2 -0.30 -0.01 -0.04 -0.04 2.63 2.24 1ukjB1 MET 742 HG3 -0.13 -0.08 -0.09 -0.04 2.56 2.23 1ukjB1 MET 742 HE3 -0.29 0.04 -0.01 -0.04 2.10 1.81 1ukjB1 THR 743 H -0.03 0.12 -0.16 -0.55 8.28 7.66 1ukjB1 THR 743 HA -0.02 0.18 0.91 -0.75 4.39 4.70 1ukjB1 THR 743 HB 0.04 0.16 0.11 -0.04 4.32 4.59 1ukjB1 THR 743 HG23 0.04 -0.20 -0.13 -0.04 1.22 0.90 1ukjB1 GLY 744 H 0.02 0.80 0.23 -0.55 8.43 8.93 1ukjB1 GLY 744 HA2 0.04 0.12 0.30 -0.51 4.01 3.96 1ukjB1 GLY 744 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 1ukjB1 ALA 745 H 0.03 0.08 -0.39 -0.55 8.40 7.57 1ukjB1 ALA 745 HA 0.03 0.19 0.47 -0.75 4.34 4.27 1ukjB1 ALA 745 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 1ukjB1 VAL 746 H 0.02 0.66 -0.03 -0.55 8.24 8.34 1ukjB1 VAL 746 HA 0.02 0.10 0.48 -0.75 4.13 3.97 1ukjB1 VAL 746 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1ukjB1 VAL 746 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 1ukjB1 VAL 746 HG23 0.03 0.10 -0.02 -0.04 0.95 1.01 1ukjB1 LEU 747 H 0.01 0.24 0.10 -0.55 8.37 8.17 1ukjB1 LEU 747 HA 0.02 0.11 0.56 -0.75 4.35 4.27 1ukjB1 LEU 747 HB2 0.01 -0.01 -0.44 -0.04 1.64 1.16 1ukjB1 LEU 747 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 1ukjB1 LEU 747 HG 0.01 -0.03 -0.36 -0.04 1.64 1.21 1ukjB1 LEU 747 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 1ukjB1 LEU 747 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.74 1ukjB1 SER 748 H 0.02 0.16 0.14 -0.55 8.46 8.24 1ukjB1 SER 748 HA 0.01 0.27 0.57 -0.75 4.49 4.59 1ukjB1 SER 748 HB2 0.01 0.13 0.09 -0.04 3.95 4.14 1ukjB1 SER 748 HB3 0.03 0.07 0.20 -0.04 3.93 4.19 1ukjB1 PRO 749 HA 0.01 0.01 0.30 -0.51 4.44 4.25 1ukjB1 PRO 749 HB2 0.03 0.00 -0.16 -0.04 2.28 2.11 1ukjB1 PRO 749 HB3 0.04 -0.07 -0.10 -0.04 2.02 1.85 1ukjB1 PRO 749 HG2 0.02 0.20 0.21 -0.04 2.03 2.42 1ukjB1 PRO 749 HG3 0.02 -0.02 0.14 -0.04 2.03 2.13 1ukjB1 PRO 749 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1ukjB1 PRO 749 HD3 0.00 0.38 0.32 -0.04 3.65 4.31 1ukjB1 HIS 750 H 0.11 0.11 -0.43 -0.55 8.41 7.66 1ukjB1 HIS 750 HA -0.03 0.11 0.38 -0.75 4.63 4.34 1ukjB1 HIS 750 HB2 -0.03 0.04 0.05 -0.04 3.26 3.28 1ukjB1 HIS 750 HB3 -0.02 -0.05 0.04 -0.04 3.20 3.13 1ukjB1 HIS 750 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 1ukjB1 HIS 750 HE1 -0.02 0.05 -0.08 -0.04 7.75 7.65 1ukjB1 ASP 751 H 0.11 0.26 -0.10 -0.55 8.40 8.13 1ukjB1 ASP 751 HA -0.09 0.10 0.53 -0.75 4.63 4.42 1ukjB1 ASP 751 HB2 0.06 0.03 0.18 -0.04 2.71 2.94 1ukjB1 ASP 751 HB3 0.03 -0.00 -0.05 -0.04 2.70 2.63 1ukjB1 ALA 752 H -0.01 0.51 -0.15 -0.55 8.40 8.19 1ukjB1 ALA 752 HA -0.03 0.02 0.30 -0.75 4.34 3.88 1ukjB1 ALA 752 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 1ukjB1 ALA 753 H -0.09 0.41 -0.50 -0.55 8.40 7.68 1ukjB1 ALA 753 HA -0.09 0.09 0.45 -0.75 4.34 4.04 1ukjB1 ALA 753 HB3 -0.11 0.04 0.04 -0.04 1.41 1.33 1ukjB1 LEU 754 H -0.18 0.27 -0.23 -0.55 8.37 7.69 1ukjB1 LEU 754 HA -0.14 0.09 0.47 -0.75 4.35 4.01 1ukjB1 LEU 754 HB2 -0.18 0.05 0.23 -0.04 1.64 1.70 1ukjB1 LEU 754 HB3 -0.09 -0.06 -0.06 -0.04 1.64 1.39 1ukjB1 LEU 754 HG -0.39 0.06 0.03 -0.04 1.64 1.30 1ukjB1 LEU 754 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 1ukjB1 LEU 754 HD23 -0.12 0.00 0.02 -0.04 0.89 0.75 1ukjB1 LEU 755 H -0.07 0.52 -0.24 -0.55 8.37 8.03 1ukjB1 LEU 755 HA -0.01 0.01 0.40 -0.75 4.35 3.99 1ukjB1 LEU 755 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 1ukjB1 LEU 755 HB3 -0.03 0.14 -0.01 -0.04 1.64 1.70 1ukjB1 LEU 755 HG -0.00 -0.07 -0.15 -0.04 1.64 1.38 1ukjB1 LEU 755 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1ukjB1 LEU 755 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1ukjB1 MET 756 H -0.06 0.39 -0.23 -0.55 8.47 8.01 1ukjB1 MET 756 HA -0.05 0.02 0.40 -0.75 4.52 4.14 1ukjB1 MET 756 HB2 -0.08 0.05 0.12 -0.04 2.15 2.19 1ukjB1 MET 756 HB3 -0.08 0.07 -0.00 -0.04 2.03 1.97 1ukjB1 MET 756 HG2 -0.05 -0.00 0.00 -0.04 2.63 2.53 1ukjB1 MET 756 HG3 -0.06 0.04 0.04 -0.04 2.56 2.55 1ukjB1 MET 756 HE3 -0.09 -0.02 -0.08 -0.04 2.10 1.88 1ukjB1 ARG 757 H -0.07 0.21 -0.63 -0.55 8.46 7.41 1ukjB1 ARG 757 HA -0.07 0.09 0.54 -0.75 4.34 4.14 1ukjB1 ARG 757 HB2 -0.10 0.05 0.12 -0.04 1.90 1.93 1ukjB1 ARG 757 HB3 -0.11 0.14 0.15 -0.04 1.80 1.94 1ukjB1 ARG 757 HG2 -0.11 -0.00 -0.07 -0.04 1.67 1.45 1ukjB1 ARG 757 HG3 -0.09 -0.01 0.04 -0.04 1.67 1.57 1ukjB1 ARG 757 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 1ukjB1 ARG 757 HD3 -0.16 -0.02 -0.04 -0.04 3.22 2.96 1ukjB1 GLY 758 H -0.03 0.32 -0.08 -0.55 8.43 8.10 1ukjB1 GLY 758 HA2 0.10 -0.01 0.49 -0.51 4.01 4.08 1ukjB1 GLY 758 HA3 0.09 0.16 0.45 -0.51 4.01 4.20 1ukjB1 ILE 759 H -0.00 0.62 0.03 -0.55 8.25 8.34 1ukjB1 ILE 759 HA 0.01 -0.03 0.37 -0.75 4.18 3.78 1ukjB1 ILE 759 HB -0.04 0.16 0.08 -0.04 1.89 2.06 1ukjB1 ILE 759 HG12 -0.02 -0.13 0.04 -0.04 1.49 1.34 1ukjB1 ILE 759 HG13 -0.01 0.31 0.08 -0.04 1.21 1.54 1ukjB1 ILE 759 HG23 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1ukjB1 ILE 759 HD13 -0.05 -0.05 -0.11 -0.04 0.88 0.64 1ukjB1 LYS 760 H -0.02 0.27 -0.76 -0.55 8.42 7.35 1ukjB1 LYS 760 HA -0.04 0.13 0.28 -0.75 4.32 3.94 1ukjB1 LYS 760 HB2 -0.04 0.23 0.12 -0.04 1.87 2.14 1ukjB1 LYS 760 HB3 -0.04 -0.13 0.07 -0.04 1.79 1.65 1ukjB1 LYS 760 HG2 -0.08 -0.12 0.14 -0.04 1.46 1.36 1ukjB1 LYS 760 HG3 -0.07 0.21 0.19 -0.04 1.46 1.75 1ukjB1 LYS 760 HD2 -0.07 -0.02 0.11 -0.04 1.69 1.67 1ukjB1 LYS 760 HD3 -0.07 -0.12 0.07 -0.04 1.68 1.51 1ukjB1 LYS 760 HE2 -0.11 0.15 0.13 -0.04 2.99 3.13 1ukjB1 LYS 760 HE3 -0.09 0.02 -0.00 -0.04 2.99 2.88 1ukjB1 THR 761 H 0.02 0.64 -0.54 -0.55 8.28 7.85 1ukjB1 THR 761 HA -0.01 0.11 0.87 -0.75 4.39 4.61 1ukjB1 THR 761 HB 0.01 -0.17 0.17 -0.04 4.32 4.29 1ukjB1 THR 761 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 1ukjB1 LEU 762 H 0.00 0.72 -0.02 -0.55 8.37 8.53 1ukjB1 LEU 762 HA -0.02 0.10 0.33 -0.75 4.35 4.01 1ukjB1 LEU 762 HB2 0.04 0.14 0.23 -0.04 1.64 2.01 1ukjB1 LEU 762 HB3 0.09 -0.10 0.18 -0.04 1.64 1.78 1ukjB1 LEU 762 HG -0.10 -0.05 -0.18 -0.04 1.64 1.26 1ukjB1 LEU 762 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 1ukjB1 LEU 762 HD23 0.31 -0.02 -0.02 -0.04 0.89 1.12 1ukjB1 ASN 763 H -0.18 0.17 -0.08 -0.55 8.53 7.90 1ukjB1 ASN 763 HA -1.66 0.05 0.30 -0.75 4.76 2.70 1ukjB1 ASN 763 HB2 -0.36 0.04 0.03 -0.04 2.88 2.55 1ukjB1 ASN 763 HB3 -0.40 -0.01 0.09 -0.04 2.79 2.43 1ukjB1 ASN 763 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 1ukjB1 ASN 763 HD22 0.02 0.00 -0.05 -0.04 7.74 7.68 1ukjB1 LEU 764 H -0.10 0.12 -0.30 -0.55 8.37 7.53 1ukjB1 LEU 764 HA -0.04 0.00 0.39 -0.75 4.35 3.95 1ukjB1 LEU 764 HB2 -0.03 0.14 0.14 -0.04 1.64 1.85 1ukjB1 LEU 764 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.58 1ukjB1 LEU 764 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 1ukjB1 LEU 764 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1ukjB1 LEU 764 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1ukjB1 ARG 765 H -0.06 0.79 -0.01 -0.55 8.46 8.64 1ukjB1 ARG 765 HA -0.09 -0.02 0.47 -0.75 4.34 3.94 1ukjB1 ARG 765 HB2 0.01 0.16 0.12 -0.04 1.90 2.15 1ukjB1 ARG 765 HB3 0.07 -0.04 -0.03 -0.04 1.80 1.75 1ukjB1 ARG 765 HG2 -0.05 -0.10 0.02 -0.04 1.67 1.50 1ukjB1 ARG 765 HG3 -0.00 0.09 0.04 -0.04 1.67 1.75 1ukjB1 ARG 765 HD2 -0.07 -0.00 -0.04 -0.04 3.22 3.07 1ukjB1 ARG 765 HD3 -0.09 -0.06 -0.04 -0.04 3.22 2.99 1ukjB1 MET 766 H -0.07 0.79 -0.00 -0.55 8.47 8.64 1ukjB1 MET 766 HA 0.11 0.01 0.46 -0.75 4.52 4.34 1ukjB1 MET 766 HB2 0.00 0.07 0.04 -0.04 2.15 2.22 1ukjB1 MET 766 HB3 0.13 -0.06 0.00 -0.04 2.03 2.06 1ukjB1 MET 766 HG2 -0.09 0.19 -0.02 -0.04 2.63 2.68 1ukjB1 MET 766 HG3 0.05 -0.05 -0.06 -0.04 2.56 2.46 1ukjB1 MET 766 HE3 -0.54 0.00 0.05 -0.04 2.10 1.57 1ukjB1 ASP 767 H 0.01 0.56 -0.24 -0.55 8.40 8.19 1ukjB1 ASP 767 HA 0.08 0.01 0.45 -0.75 4.63 4.42 1ukjB1 ASP 767 HB2 0.01 0.18 0.17 -0.04 2.71 3.03 1ukjB1 ASP 767 HB3 0.03 -0.08 0.03 -0.04 2.70 2.64 1ukjB1 ARG 768 H -0.04 0.44 -0.14 -0.55 8.46 8.16 1ukjB1 ARG 768 HA -0.03 0.01 0.54 -0.75 4.34 4.10 1ukjB1 ARG 768 HB2 -0.08 0.02 0.14 -0.04 1.90 1.94 1ukjB1 ARG 768 HB3 -0.20 0.13 0.13 -0.04 1.80 1.82 1ukjB1 ARG 768 HG2 -0.10 0.02 0.08 -0.04 1.67 1.63 1ukjB1 ARG 768 HG3 -0.14 0.05 -0.05 -0.04 1.67 1.49 1ukjB1 ARG 768 HD2 -0.05 -0.05 0.09 -0.04 3.22 3.17 1ukjB1 ARG 768 HD3 -0.04 -0.04 0.19 -0.04 3.22 3.29 1ukjB1 HIS 769 H -0.02 0.45 -0.17 -0.55 8.41 8.13 1ukjB1 HIS 769 HA 0.02 0.19 0.40 -0.75 4.63 4.49 1ukjB1 HIS 769 HB2 -0.04 0.06 0.17 -0.04 3.26 3.42 1ukjB1 HIS 769 HB3 0.03 -0.13 -0.01 -0.04 3.20 3.05 1ukjB1 HIS 769 HD2 0.00 -0.06 -0.36 -0.04 6.97 6.51 1ukjB1 HIS 769 HE1 0.03 0.14 -0.13 -0.04 7.75 7.75 1ukjB1 CYS 770 H 0.10 0.55 -0.20 -0.55 8.50 8.40 1ukjB1 CYS 770 HA 0.14 0.17 0.26 -0.75 4.58 4.40 1ukjB1 CYS 770 HB2 0.05 0.11 0.10 -0.04 2.97 3.20 1ukjB1 CYS 770 HB3 0.07 -0.05 -0.00 -0.04 2.97 2.95 1ukjB1 ALA 771 H 0.04 0.44 -0.28 -0.55 8.40 8.05 1ukjB1 ALA 771 HA 0.04 0.02 0.49 -0.75 4.34 4.13 1ukjB1 ALA 771 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1ukjB1 ASN 772 H 0.01 0.69 -0.12 -0.55 8.53 8.56 1ukjB1 ASN 772 HA -0.01 -0.06 0.47 -0.75 4.76 4.41 1ukjB1 ASN 772 HB2 0.01 0.28 0.20 -0.04 2.88 3.33 1ukjB1 ASN 772 HB3 0.01 -0.12 -0.08 -0.04 2.79 2.55 1ukjB1 ASN 772 HD21 -0.06 0.33 -0.10 -0.04 7.03 7.15 1ukjB1 ASN 772 HD22 -0.05 0.09 -0.13 -0.04 7.74 7.61 1ukjB1 ALA 773 H 0.02 0.68 -0.09 -0.55 8.40 8.47 1ukjB1 ALA 773 HA -0.10 -0.04 0.40 -0.75 4.34 3.84 1ukjB1 ALA 773 HB3 -0.12 0.06 0.06 -0.04 1.41 1.36 1ukjB1 GLN 774 H -0.00 0.56 -0.19 -0.55 8.47 8.29 1ukjB1 GLN 774 HA 0.03 -0.03 0.35 -0.75 4.36 3.96 1ukjB1 GLN 774 HB2 0.07 0.20 0.20 -0.04 2.15 2.58 1ukjB1 GLN 774 HB3 0.09 -0.05 -0.02 -0.04 2.02 1.99 1ukjB1 GLN 774 HG2 0.42 0.00 0.09 -0.04 2.40 2.86 1ukjB1 GLN 774 HG3 0.14 0.03 0.07 -0.04 2.39 2.59 1ukjB1 GLN 774 HE21 0.13 0.34 0.16 -0.04 6.97 7.55 1ukjB1 GLN 774 HE22 0.10 -0.01 0.08 -0.04 7.69 7.83 1ukjB1 VAL 775 H -0.00 0.43 -0.20 -0.55 8.24 7.91 1ukjB1 VAL 775 HA 0.02 0.00 0.35 -0.75 4.13 3.75 1ukjB1 VAL 775 HB -0.01 0.13 0.10 -0.04 2.12 2.30 1ukjB1 VAL 775 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 1ukjB1 VAL 775 HG23 0.01 0.05 0.08 -0.04 0.95 1.05 1ukjB1 LEU 776 H -0.05 0.45 -0.31 -0.55 8.37 7.92 1ukjB1 LEU 776 HA 0.03 -0.00 0.48 -0.75 4.35 4.11 1ukjB1 LEU 776 HB2 -0.02 0.19 0.14 -0.04 1.64 1.91 1ukjB1 LEU 776 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 1ukjB1 LEU 776 HG 0.04 -0.02 -0.08 -0.04 1.64 1.54 1ukjB1 LEU 776 HD13 0.21 -0.00 -0.10 -0.04 0.93 1.00 1ukjB1 LEU 776 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1ukjB1 ALA 777 H -0.17 0.79 -0.04 -0.55 8.40 8.44 1ukjB1 ALA 777 HA -0.07 -0.03 0.34 -0.75 4.34 3.83 1ukjB1 ALA 777 HB3 -0.16 0.02 0.06 -0.04 1.41 1.28 1ukjB1 GLU 778 H 0.02 0.75 -0.07 -0.55 8.60 8.74 1ukjB1 GLU 778 HA 0.04 -0.03 0.35 -0.75 4.29 3.89 1ukjB1 GLU 778 HB2 0.05 0.13 0.14 -0.04 2.09 2.37 1ukjB1 GLU 778 HB3 0.07 0.02 -0.03 -0.04 1.99 2.00 1ukjB1 GLU 778 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.31 1ukjB1 GLU 778 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 1ukjB1 PHE 779 H 0.16 0.42 -0.30 -0.55 8.34 8.06 1ukjB1 PHE 779 HA -0.03 -0.01 0.35 -0.75 4.62 4.16 1ukjB1 PHE 779 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.18 1ukjB1 PHE 779 HB3 -0.06 0.10 0.21 -0.04 3.06 3.27 1ukjB1 PHE 779 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.13 1ukjB1 PHE 779 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 1ukjB1 PHE 779 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 1ukjB1 LEU 780 H 0.05 0.80 0.01 -0.55 8.37 8.68 1ukjB1 LEU 780 HA -0.39 -0.05 0.30 -0.75 4.35 3.45 1ukjB1 LEU 780 HB2 -0.16 0.08 0.10 -0.04 1.64 1.61 1ukjB1 LEU 780 HB3 -0.38 -0.06 -0.08 -0.04 1.64 1.09 1ukjB1 LEU 780 HG -0.06 0.10 -0.00 -0.04 1.64 1.64 1ukjB1 LEU 780 HD13 -0.51 -0.03 -0.17 -0.04 0.93 0.18 1ukjB1 LEU 780 HD23 -0.58 -0.02 -0.08 -0.04 0.89 0.17 1ukjB1 ALA 781 H -0.09 0.57 -0.38 -0.55 8.40 7.95 1ukjB1 ALA 781 HA -0.07 -0.03 0.31 -0.75 4.34 3.79 1ukjB1 ALA 781 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1ukjB1 ARG 782 H -0.13 0.35 -0.05 -0.55 8.46 8.07 1ukjB1 ARG 782 HA -0.08 0.03 0.37 -0.75 4.34 3.91 1ukjB1 ARG 782 HB2 -0.14 0.00 0.04 -0.04 1.90 1.77 1ukjB1 ARG 782 HB3 -0.07 -0.08 0.15 -0.04 1.80 1.76 1ukjB1 ARG 782 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.56 1ukjB1 ARG 782 HG3 -0.07 0.30 0.16 -0.04 1.67 2.01 1ukjB1 ARG 782 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 1ukjB1 ARG 782 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1ukjB1 GLN 783 H -0.23 0.45 -0.87 -0.55 8.47 7.28 1ukjB1 GLN 783 HA -0.21 0.10 0.68 -0.75 4.36 4.18 1ukjB1 GLN 783 HB2 -0.25 0.21 0.18 -0.04 2.15 2.24 1ukjB1 GLN 783 HB3 -0.21 -0.21 0.03 -0.04 2.02 1.59 1ukjB1 GLN 783 HG2 -0.74 0.25 -0.04 -0.04 2.40 1.83 1ukjB1 GLN 783 HG3 -0.62 -0.12 -0.09 -0.04 2.39 1.53 1ukjB1 GLN 783 HE21 -0.50 -0.09 -0.13 -0.04 6.97 6.21 1ukjB1 GLN 783 HE22 -0.89 0.62 -0.07 -0.04 7.69 7.31 1ukjB1 PRO 784 HA -0.04 0.16 0.40 -0.51 4.44 4.45 1ukjB1 PRO 784 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.21 1ukjB1 PRO 784 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1ukjB1 PRO 784 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 1ukjB1 PRO 784 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1ukjB1 PRO 784 HD2 -0.10 0.04 0.25 -0.04 3.68 3.82 1ukjB1 PRO 784 HD3 -0.08 0.27 0.29 -0.04 3.65 4.09 1ukjB1 GLN 785 H -0.06 0.08 -0.31 -0.55 8.47 7.64 1ukjB1 GLN 785 HA -0.01 0.05 0.50 -0.75 4.36 4.15 1ukjB1 GLN 785 HB2 -0.03 0.02 -0.02 -0.04 2.15 2.09 1ukjB1 GLN 785 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 1ukjB1 GLN 785 HG2 0.04 0.17 -0.06 -0.04 2.40 2.51 1ukjB1 GLN 785 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1ukjB1 GLN 785 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.86 1ukjB1 GLN 785 HE22 0.02 0.05 -0.13 -0.04 7.69 7.59 1ukjB1 VAL 786 H -0.06 0.34 -0.38 -0.55 8.24 7.59 1ukjB1 VAL 786 HA 0.05 0.01 0.74 -0.75 4.13 4.17 1ukjB1 VAL 786 HB -0.07 0.28 0.12 -0.04 2.12 2.40 1ukjB1 VAL 786 HG13 0.08 -0.08 -0.18 -0.04 0.97 0.75 1ukjB1 VAL 786 HG23 -0.17 -0.06 -0.02 -0.04 0.95 0.66 1ukjB1 GLU 787 H 0.03 0.47 0.38 -0.55 8.60 8.93 1ukjB1 GLU 787 HA -0.01 0.17 0.69 -0.75 4.29 4.38 1ukjB1 GLU 787 HB2 0.00 -0.04 0.02 -0.04 2.09 2.04 1ukjB1 GLU 787 HB3 0.01 0.02 0.04 -0.04 1.99 2.01 1ukjB1 GLU 787 HG2 0.00 -0.09 -0.09 -0.04 2.34 2.12 1ukjB1 GLU 787 HG3 -0.00 0.01 -0.25 -0.04 2.34 2.07 1ukjB1 LEU 788 H 0.02 0.21 0.28 -0.55 8.37 8.33 1ukjB1 LEU 788 HA -0.06 0.24 0.79 -0.75 4.35 4.57 1ukjB1 LEU 788 HB2 0.00 -0.12 0.05 -0.04 1.64 1.53 1ukjB1 LEU 788 HB3 -0.22 0.00 -0.04 -0.04 1.64 1.34 1ukjB1 LEU 788 HG -0.01 0.12 -0.17 -0.04 1.64 1.54 1ukjB1 LEU 788 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1ukjB1 LEU 788 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 1ukjB1 ILE 789 H -0.17 0.26 0.13 -0.55 8.25 7.92 1ukjB1 ILE 789 HA 0.04 0.14 0.98 -0.75 4.18 4.58 1ukjB1 ILE 789 HB 0.00 0.10 -0.21 -0.04 1.89 1.74 1ukjB1 ILE 789 HG12 0.08 -0.03 -0.11 -0.04 1.49 1.38 1ukjB1 ILE 789 HG13 0.13 0.04 -0.16 -0.04 1.21 1.18 1ukjB1 ILE 789 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 1ukjB1 ILE 789 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 1ukjB1 HIS 790 H 0.20 1.11 0.36 -0.55 8.41 9.54 1ukjB1 HIS 790 HA 0.35 0.17 1.10 -0.75 4.63 5.49 1ukjB1 HIS 790 HB2 0.23 -0.07 0.25 -0.04 3.26 3.62 1ukjB1 HIS 790 HB3 0.34 0.18 0.07 -0.04 3.20 3.75 1ukjB1 HIS 790 HD2 0.12 -0.01 -0.32 -0.04 6.97 6.72 1ukjB1 HIS 790 HE1 0.04 0.01 -0.07 -0.04 7.75 7.68 1ukjB1 TYR 791 H 0.34 0.26 0.04 -0.55 8.29 8.38 1ukjB1 TYR 791 HA -0.01 0.31 0.88 -0.75 4.56 4.98 1ukjB1 TYR 791 HB2 0.07 0.02 -0.07 -0.04 3.06 3.04 1ukjB1 TYR 791 HB3 0.04 -0.06 0.11 -0.04 2.98 3.02 1ukjB1 TYR 791 HD2 0.02 0.09 0.08 -0.04 7.15 7.30 1ukjB1 TYR 791 HE2 0.01 0.07 -0.08 -0.04 6.85 6.80 1ukjB1 PRO 792 HA -1.82 0.01 0.37 -0.51 4.44 2.49 1ukjB1 PRO 792 HB2 -0.56 0.09 0.06 -0.04 2.28 1.83 1ukjB1 PRO 792 HB3 -0.64 -0.01 0.13 -0.04 2.02 1.45 1ukjB1 PRO 792 HG2 -0.31 0.08 0.10 -0.04 2.03 1.87 1ukjB1 PRO 792 HG3 -0.66 0.03 0.10 -0.04 2.03 1.46 1ukjB1 PRO 792 HD2 -0.63 0.30 0.24 -0.04 3.68 3.55 1ukjB1 PRO 792 HD3 -0.25 0.14 0.13 -0.04 3.65 3.62 1ukjB1 GLY 793 H -1.27 0.03 -0.72 -0.55 8.43 5.92 1ukjB1 GLY 793 HA2 -0.13 0.16 0.59 -0.51 4.01 4.11 1ukjB1 GLY 793 HA3 -0.16 -0.01 0.27 -0.51 4.01 3.61 1ukjB1 LEU 794 H 0.02 0.51 0.01 -0.55 8.37 8.36 1ukjB1 LEU 794 HA 0.10 0.12 0.70 -0.75 4.35 4.52 1ukjB1 LEU 794 HB2 0.18 0.17 0.20 -0.04 1.64 2.15 1ukjB1 LEU 794 HB3 0.11 -0.19 0.02 -0.04 1.64 1.53 1ukjB1 LEU 794 HG 0.09 0.02 -0.00 -0.04 1.64 1.70 1ukjB1 LEU 794 HD13 0.22 0.01 -0.18 -0.04 0.93 0.94 1ukjB1 LEU 794 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 1ukjB1 ALA 795 H -0.07 0.19 0.17 -0.55 8.40 8.14 1ukjB1 ALA 795 HA -1.10 0.14 0.39 -0.75 4.34 3.01 1ukjB1 ALA 795 HB3 -0.28 0.02 0.10 -0.04 1.41 1.21 1ukjB1 SER 796 H 0.00 -0.01 -0.49 -0.55 8.46 7.41 1ukjB1 SER 796 HA -0.03 0.15 0.56 -0.75 4.49 4.43 1ukjB1 SER 796 HB2 0.00 0.02 0.08 -0.04 3.95 4.02 1ukjB1 SER 796 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 1ukjB1 PHE 797 H 0.24 0.42 -0.33 -0.55 8.34 8.12 1ukjB1 PHE 797 HA 0.07 0.06 0.38 -0.75 4.62 4.39 1ukjB1 PHE 797 HB2 0.12 0.17 0.11 -0.04 3.15 3.50 1ukjB1 PHE 797 HB3 0.20 -0.05 0.05 -0.04 3.06 3.22 1ukjB1 PHE 797 HD2 0.08 -0.01 -0.24 -0.04 7.28 7.07 1ukjB1 PHE 797 HE2 0.09 0.01 -0.05 -0.04 7.38 7.39 1ukjB1 PHE 797 HZ 0.08 0.30 0.03 -0.04 7.32 7.70 1ukjB1 PRO 798 HA -0.08 0.09 0.40 -0.51 4.44 4.35 1ukjB1 PRO 798 HB2 -0.29 -0.08 0.10 -0.04 2.28 1.97 1ukjB1 PRO 798 HB3 -0.11 0.02 0.11 -0.04 2.02 2.00 1ukjB1 PRO 798 HG2 -0.24 0.00 0.10 -0.04 2.03 1.86 1ukjB1 PRO 798 HG3 -0.10 0.06 0.14 -0.04 2.03 2.09 1ukjB1 PRO 798 HD2 -0.45 0.04 0.23 -0.04 3.68 3.45 1ukjB1 PRO 798 HD3 -0.09 0.30 0.29 -0.04 3.65 4.11 1ukjB1 GLN 799 H -0.51 0.10 -0.28 -0.55 8.47 7.24 1ukjB1 GLN 799 HA 0.01 0.20 0.85 -0.75 4.36 4.66 1ukjB1 GLN 799 HB2 -0.03 0.03 0.12 -0.04 2.15 2.23 1ukjB1 GLN 799 HB3 0.01 -0.10 0.18 -0.04 2.02 2.07 1ukjB1 GLN 799 HG2 -0.06 0.04 -0.03 -0.04 2.40 2.31 1ukjB1 GLN 799 HG3 -0.10 -0.02 -0.14 -0.04 2.39 2.09 1ukjB1 GLN 799 HE21 -0.38 0.24 -0.02 -0.04 6.97 6.77 1ukjB1 GLN 799 HE22 -0.11 -0.00 -0.05 -0.04 7.69 7.48 1ukjB1 TYR 800 H 0.25 0.79 -0.33 -0.55 8.29 8.45 1ukjB1 TYR 800 HA 0.22 0.09 0.36 -0.75 4.56 4.48 1ukjB1 TYR 800 HB2 0.12 0.21 0.07 -0.04 3.06 3.42 1ukjB1 TYR 800 HB3 0.06 -0.16 0.14 -0.04 2.98 2.98 1ukjB1 TYR 800 HD2 0.05 0.05 -0.08 -0.04 7.15 7.13 1ukjB1 TYR 800 HE2 0.00 0.02 -0.19 -0.04 6.85 6.63 1ukjB1 THR 801 H 0.21 0.16 -0.04 -0.55 8.28 8.06 1ukjB1 THR 801 HA -0.04 0.10 0.32 -0.75 4.39 4.01 1ukjB1 THR 801 HB 0.05 -0.06 0.06 -0.04 4.32 4.33 1ukjB1 THR 801 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 1ukjB1 LEU 802 H 0.02 0.07 -0.23 -0.55 8.37 7.68 1ukjB1 LEU 802 HA -0.02 0.04 0.38 -0.75 4.35 4.00 1ukjB1 LEU 802 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1ukjB1 LEU 802 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 1ukjB1 LEU 802 HG -0.03 -0.01 -0.02 -0.04 1.64 1.54 1ukjB1 LEU 802 HD13 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1ukjB1 LEU 802 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1ukjB1 ALA 803 H 0.01 0.62 -0.09 -0.55 8.40 8.40 1ukjB1 ALA 803 HA -0.03 -0.10 0.40 -0.75 4.34 3.86 1ukjB1 ALA 803 HB3 -0.04 0.06 0.14 -0.04 1.41 1.53 1ukjB1 ARG 804 H -0.19 0.48 -0.11 -0.55 8.46 8.09 1ukjB1 ARG 804 HA -0.16 0.23 0.50 -0.75 4.34 4.17 1ukjB1 ARG 804 HB2 -0.23 0.03 0.07 -0.04 1.90 1.73 1ukjB1 ARG 804 HB3 -0.16 -0.03 0.11 -0.04 1.80 1.67 1ukjB1 ARG 804 HG2 -0.27 0.02 0.00 -0.04 1.67 1.38 1ukjB1 ARG 804 HG3 -0.45 0.01 0.00 -0.04 1.67 1.19 1ukjB1 ARG 804 HD2 -0.67 -0.02 -0.04 -0.04 3.22 2.46 1ukjB1 ARG 804 HD3 -1.39 -0.03 -0.12 -0.04 3.22 1.64 1ukjB1 GLN 805 H -0.07 0.47 -0.52 -0.55 8.47 7.80 1ukjB1 GLN 805 HA -0.05 0.10 0.69 -0.75 4.36 4.34 1ukjB1 GLN 805 HB2 -0.04 0.11 0.19 -0.04 2.15 2.38 1ukjB1 GLN 805 HB3 -0.03 -0.10 0.02 -0.04 2.02 1.87 1ukjB1 GLN 805 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.36 1ukjB1 GLN 805 HG3 -0.03 0.03 0.03 -0.04 2.39 2.39 1ukjB1 GLN 805 HE21 -0.01 -0.08 -0.07 -0.04 6.97 6.77 1ukjB1 GLN 805 HE22 -0.02 0.06 -0.06 -0.04 7.69 7.63 1ukjB1 GLN 806 H -0.05 0.30 -0.01 -0.55 8.47 8.16 1ukjB1 GLN 806 HA -0.03 0.16 0.96 -0.75 4.36 4.69 1ukjB1 GLN 806 HB2 -0.03 0.06 0.10 -0.04 2.15 2.25 1ukjB1 GLN 806 HB3 -0.01 -0.11 0.04 -0.04 2.02 1.90 1ukjB1 GLN 806 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.29 1ukjB1 GLN 806 HG3 -0.02 0.10 -0.10 -0.04 2.39 2.33 1ukjB1 GLN 806 HE21 0.00 0.09 0.13 -0.04 6.97 7.16 1ukjB1 GLN 806 HE22 -0.01 0.09 -0.01 -0.04 7.69 7.72 1ukjB1 MET 807 H -0.07 0.73 0.30 -0.55 8.47 8.87 1ukjB1 MET 807 HA -0.08 0.36 1.09 -0.75 4.52 5.14 1ukjB1 MET 807 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 1ukjB1 MET 807 HB3 -0.09 0.10 0.09 -0.04 2.03 2.09 1ukjB1 MET 807 HG2 -0.04 -0.04 -0.09 -0.04 2.63 2.43 1ukjB1 MET 807 HG3 -0.05 -0.10 -0.01 -0.04 2.56 2.37 1ukjB1 MET 807 HE3 -0.08 0.01 -0.04 -0.04 2.10 1.95 1ukjB1 SER 808 H -0.14 0.83 0.37 -0.55 8.46 8.97 1ukjB1 SER 808 HA -0.13 0.07 0.40 -0.75 4.49 4.08 1ukjB1 SER 808 HB2 -0.19 -0.05 0.12 -0.04 3.95 3.78 1ukjB1 SER 808 HB3 -0.21 0.06 0.11 -0.04 3.93 3.84 1ukjB1 GLN 809 H -0.14 0.20 -0.19 -0.55 8.47 7.79 1ukjB1 GLN 809 HA -0.10 0.17 0.55 -0.75 4.36 4.22 1ukjB1 GLN 809 HB2 -0.16 -0.06 -0.12 -0.04 2.15 1.77 1ukjB1 GLN 809 HB3 -0.06 -0.09 -0.01 -0.04 2.02 1.81 1ukjB1 GLN 809 HG2 -0.06 0.01 0.15 -0.04 2.40 2.45 1ukjB1 GLN 809 HG3 -0.13 0.23 -0.05 -0.04 2.39 2.39 1ukjB1 GLN 809 HE21 0.03 -0.03 0.04 -0.04 6.97 6.97 1ukjB1 GLN 809 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1ukjB1 PRO 810 HA -0.21 0.10 0.39 -0.51 4.44 4.21 1ukjB1 PRO 810 HB2 -0.19 0.09 0.03 -0.04 2.28 2.18 1ukjB1 PRO 810 HB3 -0.43 -0.05 -0.15 -0.04 2.02 1.34 1ukjB1 PRO 810 HG2 0.01 0.03 0.07 -0.04 2.03 2.11 1ukjB1 PRO 810 HG3 -0.11 0.09 0.03 -0.04 2.03 2.00 1ukjB1 PRO 810 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 1ukjB1 PRO 810 HD3 -0.06 0.16 0.22 -0.04 3.65 3.93 1ukjB1 GLY 811 H -0.04 0.03 -0.43 -0.55 8.43 7.45 1ukjB1 GLY 811 HA2 -0.07 0.05 0.32 -0.51 4.01 3.81 1ukjB1 GLY 811 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 1ukjB1 GLY 812 H -0.01 0.13 0.12 -0.55 8.43 8.12 1ukjB1 GLY 812 HA2 0.16 0.24 0.72 -0.51 4.01 4.62 1ukjB1 GLY 812 HA3 0.12 0.04 0.25 -0.51 4.01 3.91 1ukjB1 MET 813 H 0.14 0.12 -0.02 -0.55 8.47 8.16 1ukjB1 MET 813 HA 0.08 0.24 1.03 -0.75 4.52 5.11 1ukjB1 MET 813 HB2 0.07 -0.01 0.07 -0.04 2.15 2.25 1ukjB1 MET 813 HB3 0.03 0.01 0.03 -0.04 2.03 2.06 1ukjB1 MET 813 HG2 -0.09 -0.07 -0.00 -0.04 2.63 2.43 1ukjB1 MET 813 HG3 -0.97 -0.06 -0.02 -0.04 2.56 1.48 1ukjB1 MET 813 HE3 -0.01 0.11 -0.06 -0.04 2.10 2.10 1ukjB1 ILE 814 H 0.15 0.67 0.44 -0.55 8.25 8.96 1ukjB1 ILE 814 HA 0.30 0.27 0.88 -0.75 4.18 4.88 1ukjB1 ILE 814 HB 0.02 0.02 0.05 -0.04 1.89 1.93 1ukjB1 ILE 814 HG12 0.12 -0.07 -0.16 -0.04 1.49 1.34 1ukjB1 ILE 814 HG13 0.25 0.09 -0.80 -0.04 1.21 0.70 1ukjB1 ILE 814 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.64 1ukjB1 ILE 814 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.65 1ukjB1 ALA 815 H 0.31 0.57 0.33 -0.55 8.40 9.06 1ukjB1 ALA 815 HA 0.22 0.34 1.19 -0.75 4.34 5.34 1ukjB1 ALA 815 HB3 0.21 -0.04 0.08 -0.04 1.41 1.62 1ukjB1 PHE 816 H -0.05 0.69 0.45 -0.55 8.34 8.88 1ukjB1 PHE 816 HA 0.04 0.04 0.65 -0.75 4.62 4.60 1ukjB1 PHE 816 HB2 -0.06 0.22 0.20 -0.04 3.15 3.47 1ukjB1 PHE 816 HB3 -0.00 -0.02 -0.15 -0.04 3.06 2.84 1ukjB1 PHE 816 HD2 -0.08 -0.00 -0.24 -0.04 7.28 6.92 1ukjB1 PHE 816 HE2 -0.31 -0.01 -0.17 -0.04 7.38 6.85 1ukjB1 PHE 816 HZ -1.12 0.01 -0.13 -0.04 7.32 6.04 1ukjB1 GLU 817 H 0.08 0.44 0.25 -0.55 8.60 8.82 1ukjB1 GLU 817 HA -0.19 0.42 0.86 -0.75 4.29 4.63 1ukjB1 GLU 817 HB2 0.02 -0.02 0.00 -0.04 2.09 2.05 1ukjB1 GLU 817 HB3 -0.00 -0.12 -0.17 -0.04 1.99 1.65 1ukjB1 GLU 817 HG2 0.11 -0.01 -0.36 -0.04 2.34 2.04 1ukjB1 GLU 817 HG3 0.12 0.01 -0.07 -0.04 2.34 2.36 1ukjB1 LEU 818 H -0.16 0.67 0.30 -0.55 8.37 8.63 1ukjB1 LEU 818 HA -0.01 0.26 0.71 -0.75 4.35 4.56 1ukjB1 LEU 818 HB2 -0.11 -0.07 0.14 -0.04 1.64 1.57 1ukjB1 LEU 818 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.51 1ukjB1 LEU 818 HG -0.35 0.03 -0.06 -0.04 1.64 1.21 1ukjB1 LEU 818 HD13 -0.34 0.00 -0.19 -0.04 0.93 0.36 1ukjB1 LEU 818 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.69 1ukjB1 LYS 819 H -0.00 0.64 0.33 -0.55 8.42 8.83 1ukjB1 LYS 819 HA -0.00 0.03 0.42 -0.75 4.32 4.01 1ukjB1 LYS 819 HB2 -0.00 0.12 0.19 -0.04 1.87 2.13 1ukjB1 LYS 819 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 1ukjB1 LYS 819 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1ukjB1 LYS 819 HG3 -0.00 -0.11 0.02 -0.04 1.46 1.32 1ukjB1 LYS 819 HD2 -0.01 0.02 -0.49 -0.04 1.69 1.17 1ukjB1 LYS 819 HD3 -0.01 0.13 -0.35 -0.04 1.68 1.41 1ukjB1 LYS 819 HE2 -0.02 0.57 0.05 -0.04 2.99 3.55 1ukjB1 LYS 819 HE3 -0.01 -0.14 0.00 -0.04 2.99 2.80 1ukjB1 GLY 820 H -0.01 0.12 -0.15 -0.55 8.43 7.85 1ukjB1 GLY 820 HA2 0.01 0.12 0.39 -0.51 4.01 4.01 1ukjB1 GLY 820 HA3 0.00 0.04 0.32 -0.51 4.01 3.87 1ukjB1 GLY 821 H 0.00 0.33 -0.55 -0.55 8.43 7.66 1ukjB1 GLY 821 HA2 0.03 -0.05 0.04 -0.51 4.01 3.52 1ukjB1 GLY 821 HA3 0.03 0.09 0.43 -0.51 4.01 4.04 1ukjB1 ILE 822 H 0.06 0.09 0.14 -0.55 8.25 7.99 1ukjB1 ILE 822 HA 0.27 0.23 0.39 -0.75 4.18 4.31 1ukjB1 ILE 822 HB 0.11 0.06 -0.06 -0.04 1.89 1.96 1ukjB1 ILE 822 HG12 0.04 -0.06 0.17 -0.04 1.49 1.61 1ukjB1 ILE 822 HG13 0.05 -0.15 0.16 -0.04 1.21 1.23 1ukjB1 ILE 822 HG23 0.05 -0.01 0.02 -0.04 0.93 0.95 1ukjB1 ILE 822 HD13 0.04 0.03 0.04 -0.04 0.88 0.94 1ukjB1 GLY 823 H 0.04 0.11 -0.21 -0.55 8.43 7.82 1ukjB1 GLY 823 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1ukjB1 GLY 823 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 1ukjB1 ALA 824 H 0.01 0.19 -0.35 -0.55 8.40 7.70 1ukjB1 ALA 824 HA 0.02 0.33 0.44 -0.75 4.34 4.37 1ukjB1 ALA 824 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 1ukjB1 GLY 825 H -0.11 0.52 -0.22 -0.55 8.43 8.07 1ukjB1 GLY 825 HA2 -0.31 -0.03 0.31 -0.51 4.01 3.48 1ukjB1 GLY 825 HA3 -0.96 0.05 0.24 -0.51 4.01 2.83 1ukjB1 ARG 826 H -0.07 0.82 -0.04 -0.55 8.46 8.61 1ukjB1 ARG 826 HA 0.02 -0.07 0.38 -0.75 4.34 3.91 1ukjB1 ARG 826 HB2 0.03 0.15 0.20 -0.04 1.90 2.25 1ukjB1 ARG 826 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 1ukjB1 ARG 826 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 1ukjB1 ARG 826 HG3 0.15 -0.01 0.03 -0.04 1.67 1.80 1ukjB1 ARG 826 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 1ukjB1 ARG 826 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 1ukjB1 ARG 827 H 0.01 0.60 -0.12 -0.55 8.46 8.40 1ukjB1 ARG 827 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1ukjB1 ARG 827 HB2 0.04 0.07 0.12 -0.04 1.90 2.09 1ukjB1 ARG 827 HB3 0.03 0.13 -0.11 -0.04 1.80 1.80 1ukjB1 ARG 827 HG2 0.02 -0.12 -0.02 -0.04 1.67 1.51 1ukjB1 ARG 827 HG3 0.02 0.13 0.01 -0.04 1.67 1.80 1ukjB1 ARG 827 HD2 0.02 0.18 -0.03 -0.04 3.22 3.35 1ukjB1 ARG 827 HD3 0.02 -0.16 -0.05 -0.04 3.22 2.99 1ukjB1 PHE 828 H 0.12 0.72 -0.05 -0.55 8.34 8.58 1ukjB1 PHE 828 HA -0.01 0.17 0.37 -0.75 4.62 4.40 1ukjB1 PHE 828 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.10 1ukjB1 PHE 828 HB3 -0.10 0.01 0.14 -0.04 3.06 3.07 1ukjB1 PHE 828 HD2 -0.00 0.07 -0.32 -0.04 7.28 6.98 1ukjB1 PHE 828 HE2 0.02 0.02 -0.16 -0.04 7.38 7.23 1ukjB1 PHE 828 HZ -0.04 -0.07 -0.12 -0.04 7.32 7.04 1ukjB1 MET 829 H 0.11 0.73 -0.03 -0.55 8.47 8.74 1ukjB1 MET 829 HA -0.05 -0.05 0.29 -0.75 4.52 3.95 1ukjB1 MET 829 HB2 0.04 0.10 0.12 -0.04 2.15 2.36 1ukjB1 MET 829 HB3 0.05 -0.06 -0.05 -0.04 2.03 1.93 1ukjB1 MET 829 HG2 0.04 0.21 0.02 -0.04 2.63 2.86 1ukjB1 MET 829 HG3 0.11 -0.12 -0.10 -0.04 2.56 2.42 1ukjB1 MET 829 HE3 0.09 0.01 -0.17 -0.04 2.10 1.98 1ukjB1 ASN 830 H -0.01 0.57 -0.12 -0.55 8.53 8.43 1ukjB1 ASN 830 HA -0.01 -0.03 0.35 -0.75 4.76 4.31 1ukjB1 ASN 830 HB2 -0.00 0.15 0.12 -0.04 2.88 3.10 1ukjB1 ASN 830 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.71 1ukjB1 ASN 830 HD21 0.02 -0.09 0.01 -0.04 7.03 6.92 1ukjB1 ASN 830 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1ukjB1 ALA 831 H -0.11 0.39 -0.62 -0.55 8.40 7.51 1ukjB1 ALA 831 HA -0.05 0.06 0.65 -0.75 4.34 4.25 1ukjB1 ALA 831 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.36 1ukjB1 LEU 832 H -0.15 0.54 -0.17 -0.55 8.37 8.03 1ukjB1 LEU 832 HA -0.14 -0.11 0.47 -0.75 4.35 3.82 1ukjB1 LEU 832 HB2 -0.06 0.19 0.09 -0.04 1.64 1.82 1ukjB1 LEU 832 HB3 0.01 -0.16 -0.07 -0.04 1.64 1.38 1ukjB1 LEU 832 HG -0.48 0.29 0.04 -0.04 1.64 1.45 1ukjB1 LEU 832 HD13 -0.03 -0.05 -0.16 -0.04 0.93 0.65 1ukjB1 LEU 832 HD23 -0.54 -0.05 -0.12 -0.04 0.89 0.14 1ukjB1 GLN 833 H -0.00 -0.11 0.26 -0.55 8.47 8.06 1ukjB1 GLN 833 HA 0.00 0.28 0.90 -0.75 4.36 4.79 1ukjB1 GLN 833 HB2 0.00 -0.12 0.10 -0.04 2.15 2.09 1ukjB1 GLN 833 HB3 -0.00 -0.02 0.04 -0.04 2.02 1.99 1ukjB1 GLN 833 HG2 -0.02 0.21 -0.03 -0.04 2.40 2.51 1ukjB1 GLN 833 HG3 -0.01 -0.07 0.01 -0.04 2.39 2.28 1ukjB1 GLN 833 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.80 1ukjB1 GLN 833 HE22 -0.02 0.22 -0.13 -0.04 7.69 7.71 1ukjB1 LEU 834 H 0.07 -0.09 0.18 -0.55 8.37 7.98 1ukjB1 LEU 834 HA -0.00 0.19 0.75 -0.75 4.35 4.53 1ukjB1 LEU 834 HB2 0.02 0.01 0.06 -0.04 1.64 1.68 1ukjB1 LEU 834 HB3 0.07 -0.05 0.06 -0.04 1.64 1.68 1ukjB1 LEU 834 HG -0.12 -0.05 -0.11 -0.04 1.64 1.32 1ukjB1 LEU 834 HD13 -0.04 0.02 0.06 -0.04 0.93 0.93 1ukjB1 LEU 834 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.63 1ukjB1 PHE 835 H 0.29 -0.10 0.02 -0.55 8.34 8.00 1ukjB1 PHE 835 HA 0.01 0.14 0.49 -0.75 4.62 4.51 1ukjB1 PHE 835 HB2 -0.02 -0.07 -0.01 -0.04 3.15 3.01 1ukjB1 PHE 835 HB3 0.03 0.09 -0.21 -0.04 3.06 2.93 1ukjB1 PHE 835 HD2 0.03 -0.03 -0.25 -0.04 7.28 7.00 1ukjB1 PHE 835 HE2 0.05 0.00 -0.12 -0.04 7.38 7.27 1ukjB1 PHE 835 HZ 0.04 0.01 -0.11 -0.04 7.32 7.22 1ukjB1 SER 836 H 0.09 0.56 0.35 -0.55 8.46 8.92 1ukjB1 SER 836 HA 0.06 0.22 0.78 -0.75 4.49 4.79 1ukjB1 SER 836 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 1ukjB1 SER 836 HB3 0.03 0.02 -0.12 -0.04 3.93 3.82 1ukjB1 ARG 837 H 0.05 0.21 0.11 -0.55 8.46 8.28 1ukjB1 ARG 837 HA 0.08 0.35 0.79 -0.75 4.34 4.81 1ukjB1 ARG 837 HB2 0.04 -0.04 0.17 -0.04 1.90 2.03 1ukjB1 ARG 837 HB3 0.06 -0.05 0.06 -0.04 1.80 1.82 1ukjB1 ARG 837 HG2 0.04 0.01 -0.08 -0.04 1.67 1.60 1ukjB1 ARG 837 HG3 0.04 0.02 0.00 -0.04 1.67 1.69 1ukjB1 ARG 837 HD2 0.03 -0.08 -0.03 -0.04 3.22 3.10 1ukjB1 ARG 837 HD3 0.02 0.05 -0.23 -0.04 3.22 3.01 1ukjB1 ALA 838 H 0.07 0.57 0.29 -0.55 8.40 8.78 1ukjB1 ALA 838 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1ukjB1 ALA 838 HB3 0.04 0.05 -0.07 -0.04 1.41 1.39 1ukjB1 VAL 839 H 0.04 0.12 0.12 -0.55 8.24 7.97 1ukjB1 VAL 839 HA 0.06 0.19 0.82 -0.75 4.13 4.44 1ukjB1 VAL 839 HB 0.08 -0.12 0.12 -0.04 2.12 2.15 1ukjB1 VAL 839 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 1ukjB1 VAL 839 HG23 0.05 0.01 -0.04 -0.04 0.95 0.92 1ukjB1 SER 840 H 0.08 0.00 0.10 -0.55 8.46 8.10 1ukjB1 SER 840 HA 0.05 -0.07 0.30 -0.75 4.49 4.01 1ukjB1 SER 840 HB2 0.03 -0.07 -0.20 -0.04 3.95 3.66 1ukjB1 SER 840 HB3 0.00 0.21 0.27 -0.04 3.93 4.37 1ukjB1 LEU 841 H -0.09 0.32 0.14 -0.55 8.37 8.19 1ukjB1 LEU 841 HA -0.13 0.14 0.45 -0.75 4.35 4.05 1ukjB1 LEU 841 HB2 -0.33 0.00 0.06 -0.04 1.64 1.34 1ukjB1 LEU 841 HB3 -0.11 0.13 -0.19 -0.04 1.64 1.43 1ukjB1 LEU 841 HG -0.22 0.01 -0.18 -0.04 1.64 1.20 1ukjB1 LEU 841 HD13 -0.56 0.01 -0.16 -0.04 0.93 0.18 1ukjB1 LEU 841 HD23 0.06 -0.06 -0.23 -0.04 0.89 0.61 1ukjB1 GLY 842 H -0.44 0.18 0.10 -0.55 8.43 7.72 1ukjB1 GLY 842 HA2 -1.19 0.06 0.31 -0.51 4.01 2.68 1ukjB1 GLY 842 HA3 -0.77 0.23 0.68 -0.51 4.01 3.65 1ukjB1 ASP 843 H -0.13 0.07 -0.05 -0.55 8.40 7.75 1ukjB1 ASP 843 HA -0.06 0.35 0.72 -0.75 4.63 4.89 1ukjB1 ASP 843 HB2 -0.04 0.19 -0.02 -0.04 2.71 2.80 1ukjB1 ASP 843 HB3 -0.03 -0.08 -0.01 -0.04 2.70 2.54 1ukjB1 ALA 844 H -0.09 0.28 0.23 -0.55 8.40 8.28 1ukjB1 ALA 844 HA -0.04 0.06 0.45 -0.75 4.34 4.06 1ukjB1 ALA 844 HB3 -0.09 0.02 0.11 -0.04 1.41 1.42 1ukjB1 GLU 845 H -0.03 0.00 -0.42 -0.55 8.60 7.60 1ukjB1 GLU 845 HA -0.07 0.06 0.63 -0.75 4.29 4.16 1ukjB1 GLU 845 HB2 -0.03 -0.03 -0.04 -0.04 2.09 1.94 1ukjB1 GLU 845 HB3 -0.05 0.11 -0.12 -0.04 1.99 1.90 1ukjB1 GLU 845 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 1ukjB1 GLU 845 HG3 -0.04 -0.00 -0.07 -0.04 2.34 2.19 1ukjB1 SER 846 H -0.19 0.13 0.17 -0.55 8.46 8.03 1ukjB1 SER 846 HA -0.15 0.34 0.73 -0.75 4.49 4.66 1ukjB1 SER 846 HB2 -0.74 0.04 0.13 -0.04 3.95 3.34 1ukjB1 SER 846 HB3 -1.40 0.06 0.01 -0.04 3.93 2.56 1ukjB1 LEU 847 H 0.02 0.45 0.35 -0.55 8.37 8.64 1ukjB1 LEU 847 HA 0.10 0.19 0.97 -0.75 4.35 4.86 1ukjB1 LEU 847 HB2 0.04 -0.05 0.04 -0.04 1.64 1.63 1ukjB1 LEU 847 HB3 0.06 0.09 -0.15 -0.04 1.64 1.60 1ukjB1 LEU 847 HG -0.02 0.11 -0.17 -0.04 1.64 1.52 1ukjB1 LEU 847 HD13 -0.02 0.01 -0.39 -0.04 0.93 0.49 1ukjB1 LEU 847 HD23 0.01 0.01 -0.31 -0.04 0.89 0.55 1ukjB1 ALA 848 H 0.18 0.91 0.39 -0.55 8.40 9.34 1ukjB1 ALA 848 HA 0.20 0.26 1.08 -0.75 4.34 5.12 1ukjB1 ALA 848 HB3 0.21 -0.01 -0.08 -0.04 1.41 1.48 1ukjB1 GLN 849 H 0.12 0.57 0.39 -0.55 8.47 9.00 1ukjB1 GLN 849 HA 0.10 0.14 0.86 -0.75 4.36 4.71 1ukjB1 GLN 849 HB2 0.06 -0.13 0.06 -0.04 2.15 2.10 1ukjB1 GLN 849 HB3 0.08 0.33 -0.08 -0.04 2.02 2.30 1ukjB1 GLN 849 HG2 0.07 0.06 0.08 -0.04 2.40 2.58 1ukjB1 GLN 849 HG3 0.04 -0.06 -0.20 -0.04 2.39 2.13 1ukjB1 GLN 849 HE21 0.03 -0.07 -0.00 -0.04 6.97 6.89 1ukjB1 GLN 849 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.56 1ukjB1 HIS 850 H 0.12 0.18 0.02 -0.55 8.41 8.18 1ukjB1 HIS 850 HA -0.04 0.36 0.90 -0.75 4.63 5.09 1ukjB1 HIS 850 HB2 0.02 0.09 -0.13 -0.04 3.26 3.21 1ukjB1 HIS 850 HB3 0.02 -0.00 0.06 -0.04 3.20 3.23 1ukjB1 HIS 850 HD2 -0.09 0.36 -0.21 -0.04 6.97 6.98 1ukjB1 HIS 850 HE1 0.00 0.07 -0.01 -0.04 7.75 7.76 1ukjB1 PRO 851 HA -0.12 -0.19 0.44 -0.51 4.44 4.07 1ukjB1 PRO 851 HB2 -0.27 0.12 0.07 -0.04 2.28 2.15 1ukjB1 PRO 851 HB3 -0.42 -0.03 0.05 -0.04 2.02 1.58 1ukjB1 PRO 851 HG2 -0.15 0.09 0.02 -0.04 2.03 1.95 1ukjB1 PRO 851 HG3 -0.13 -0.02 0.03 -0.04 2.03 1.87 1ukjB1 PRO 851 HD2 -0.09 0.40 0.13 -0.04 3.68 4.08 1ukjB1 PRO 851 HD3 -0.03 0.15 -0.16 -0.04 3.65 3.57 1ukjB1 ALA 852 H -0.38 0.26 -0.15 -0.55 8.40 7.59 1ukjB1 ALA 852 HA -0.11 0.07 0.12 -0.75 4.34 3.67 1ukjB1 ALA 852 HB3 -0.21 0.05 0.03 -0.04 1.41 1.24 1ukjB1 SER 853 H -0.39 0.29 -0.71 -0.55 8.46 7.10 1ukjB1 SER 853 HA -0.02 0.23 0.96 -0.75 4.49 4.91 1ukjB1 SER 853 HB2 0.11 0.02 0.11 -0.04 3.95 4.15 1ukjB1 SER 853 HB3 0.21 -0.07 -0.15 -0.04 3.93 3.88 1ukjB1 MET 854 H -0.08 0.31 -0.01 -0.55 8.47 8.14 1ukjB1 MET 854 HA 0.00 0.26 0.88 -0.75 4.52 4.91 1ukjB1 MET 854 HB2 -0.00 -0.12 0.00 -0.04 2.15 2.00 1ukjB1 MET 854 HB3 0.01 -0.02 0.06 -0.04 2.03 2.04 1ukjB1 MET 854 HG2 0.04 0.10 -0.04 -0.04 2.63 2.70 1ukjB1 MET 854 HG3 0.08 0.05 -0.33 -0.04 2.56 2.32 1ukjB1 MET 854 HE3 0.04 0.02 -0.05 -0.04 2.10 2.07 1ukjB1 THR 855 H -0.01 0.07 0.10 -0.55 8.28 7.89 1ukjB1 THR 855 HA -0.05 0.12 0.38 -0.75 4.39 4.09 1ukjB1 THR 855 HB 0.12 0.03 -0.03 -0.04 4.32 4.40 1ukjB1 THR 855 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1ukjB1 HIS 856 H 0.08 0.11 -0.08 -0.55 8.41 7.98 1ukjB1 HIS 856 HA -0.55 0.17 0.67 -0.75 4.63 4.16 1ukjB1 HIS 856 HB2 -0.23 -0.00 -0.17 -0.04 3.26 2.82 1ukjB1 HIS 856 HB3 -0.48 -0.03 0.07 -0.04 3.20 2.73 1ukjB1 HIS 856 HD2 -0.27 0.01 -0.08 -0.04 6.97 6.58 1ukjB1 HIS 856 HE1 -0.28 -0.05 -0.05 -0.04 7.75 7.33 1ukjB1 SER 857 H -0.09 0.42 -0.81 -0.55 8.46 7.44 1ukjB1 SER 857 HA -0.02 0.29 0.27 -0.75 4.49 4.28 1ukjB1 SER 857 HB2 -0.02 -0.20 -0.53 -0.04 3.95 3.15 1ukjB1 SER 857 HB3 -0.03 0.20 -0.14 -0.04 3.93 3.91 1ukjB1 SER 858 H -0.09 0.14 -0.18 -0.55 8.46 7.77 1ukjB1 SER 858 HA 0.01 0.09 0.37 -0.75 4.49 4.21 1ukjB1 SER 858 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 1ukjB1 SER 858 HB3 -0.07 0.01 0.09 -0.04 3.93 3.92 1ukjB1 TYR 859 H 0.07 0.11 -1.08 -0.55 8.29 6.84 1ukjB1 TYR 859 HA -0.03 0.05 0.49 -0.75 4.56 4.32 1ukjB1 TYR 859 HB2 0.00 0.55 0.08 -0.04 3.06 3.66 1ukjB1 TYR 859 HB3 -0.00 -0.32 0.25 -0.04 2.98 2.87 1ukjB1 TYR 859 HD2 -0.01 0.02 -0.17 -0.04 7.15 6.96 1ukjB1 TYR 859 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.67 1ukjB1 THR 860 H 0.10 0.20 0.29 -0.55 8.28 8.31 1ukjB1 THR 860 HA 0.05 0.27 0.56 -0.75 4.39 4.51 1ukjB1 THR 860 HB 0.01 0.12 0.17 -0.04 4.32 4.58 1ukjB1 THR 860 HG23 -0.01 0.08 -0.25 -0.04 1.22 1.00 1ukjB1 PRO 861 HA 0.03 0.05 0.33 -0.51 4.44 4.34 1ukjB1 PRO 861 HB2 0.01 0.05 0.02 -0.04 2.28 2.33 1ukjB1 PRO 861 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1ukjB1 PRO 861 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1ukjB1 PRO 861 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 1ukjB1 PRO 861 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1ukjB1 PRO 861 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 1ukjB1 GLU 862 H -0.01 -0.08 -1.30 -0.55 8.60 6.66 1ukjB1 GLU 862 HA -0.02 0.11 0.33 -0.75 4.29 3.96 1ukjB1 GLU 862 HB2 -0.11 0.04 0.12 -0.04 2.09 2.11 1ukjB1 GLU 862 HB3 -0.06 0.07 0.08 -0.04 1.99 2.04 1ukjB1 GLU 862 HG2 -0.08 0.08 0.07 -0.04 2.34 2.37 1ukjB1 GLU 862 HG3 -0.10 0.32 0.25 -0.04 2.34 2.77 1ukjB1 GLU 863 H -0.20 0.19 0.15 -0.55 8.60 8.19 1ukjB1 GLU 863 HA 0.05 0.07 0.54 -0.75 4.29 4.19 1ukjB1 GLU 863 HB2 -0.22 0.08 0.09 -0.04 2.09 1.99 1ukjB1 GLU 863 HB3 -0.53 0.02 0.12 -0.04 1.99 1.57 1ukjB1 GLU 863 HG2 0.13 0.03 -0.16 -0.04 2.34 2.30 1ukjB1 GLU 863 HG3 0.21 -0.13 -0.19 -0.04 2.34 2.19 1ukjB1 ARG 864 H 0.05 0.29 -0.27 -0.55 8.46 7.98 1ukjB1 ARG 864 HA 0.17 -0.01 0.29 -0.75 4.34 4.04 1ukjB1 ARG 864 HB2 0.11 0.09 -0.07 -0.04 1.90 2.00 1ukjB1 ARG 864 HB3 0.05 0.06 -0.15 -0.04 1.80 1.72 1ukjB1 ARG 864 HG2 -0.00 0.14 -0.06 -0.04 1.67 1.71 1ukjB1 ARG 864 HG3 0.06 -0.11 0.01 -0.04 1.67 1.59 1ukjB1 ARG 864 HD2 0.00 -0.09 -0.15 -0.04 3.22 2.94 1ukjB1 ARG 864 HD3 0.20 0.02 -0.05 -0.04 3.22 3.35 1ukjB1 ALA 865 H 0.06 0.33 -0.86 -0.55 8.40 7.38 1ukjB1 ALA 865 HA 0.03 0.05 0.54 -0.75 4.34 4.20 1ukjB1 ALA 865 HB3 0.02 0.06 0.12 -0.04 1.41 1.58 1ukjB1 HIS 866 H 0.13 0.15 0.18 -0.55 8.41 8.33 1ukjB1 HIS 866 HA -0.03 0.06 0.41 -0.75 4.63 4.31 1ukjB1 HIS 866 HB2 -0.03 0.02 0.14 -0.04 3.26 3.35 1ukjB1 HIS 866 HB3 -0.00 -0.08 0.18 -0.04 3.20 3.26 1ukjB1 HIS 866 HD2 -0.02 -0.00 -0.18 -0.04 6.97 6.72 1ukjB1 HIS 866 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 1ukjB1 TYR 867 H 0.19 0.61 -0.46 -0.55 8.29 8.08 1ukjB1 TYR 867 HA -0.04 0.18 0.75 -0.75 4.56 4.70 1ukjB1 TYR 867 HB2 0.07 0.00 -0.06 -0.04 3.06 3.04 1ukjB1 TYR 867 HB3 0.00 -0.07 -0.07 -0.04 2.98 2.80 1ukjB1 TYR 867 HD2 -0.08 -0.00 -0.04 -0.04 7.15 6.98 1ukjB1 TYR 867 HE2 -0.39 -0.02 -0.02 -0.04 6.85 6.37 1ukjB1 GLY 868 H 0.02 0.50 -0.39 -0.55 8.43 8.02 1ukjB1 GLY 868 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1ukjB1 GLY 868 HA3 -0.06 0.05 0.51 -0.51 4.01 4.01 1ukjB1 ILE 869 H 0.08 0.19 -0.25 -0.55 8.25 7.72 1ukjB1 ILE 869 HA -0.02 0.04 0.68 -0.75 4.18 4.12 1ukjB1 ILE 869 HB -0.08 -0.04 0.12 -0.04 1.89 1.85 1ukjB1 ILE 869 HG12 0.13 0.04 -0.18 -0.04 1.49 1.44 1ukjB1 ILE 869 HG13 0.10 0.32 0.15 -0.04 1.21 1.74 1ukjB1 ILE 869 HG23 -0.19 -0.02 -0.03 -0.04 0.93 0.65 1ukjB1 ILE 869 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.64 1ukjB1 SER 870 H -0.01 0.23 0.14 -0.55 8.46 8.27 1ukjB1 SER 870 HA 0.01 0.11 0.33 -0.75 4.49 4.18 1ukjB1 SER 870 HB2 0.01 0.13 0.08 -0.04 3.95 4.14 1ukjB1 SER 870 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 1ukjB1 GLU 871 H 0.01 0.19 0.17 -0.55 8.60 8.43 1ukjB1 GLU 871 HA -0.00 0.15 0.46 -0.75 4.29 4.14 1ukjB1 GLU 871 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 1ukjB1 GLU 871 HB3 0.04 -0.13 0.20 -0.04 1.99 2.06 1ukjB1 GLU 871 HG2 0.02 0.01 0.12 -0.04 2.34 2.45 1ukjB1 GLU 871 HG3 0.02 0.04 0.10 -0.04 2.34 2.45 1ukjB1 GLY 872 H 0.02 0.00 -0.37 -0.55 8.43 7.53 1ukjB1 GLY 872 HA2 0.05 0.27 0.69 -0.51 4.01 4.51 1ukjB1 GLY 872 HA3 -0.02 0.21 0.33 -0.51 4.01 4.02 1ukjB1 LEU 873 H -0.00 0.26 -0.37 -0.55 8.37 7.71 1ukjB1 LEU 873 HA -0.10 0.11 0.47 -0.75 4.35 4.08 1ukjB1 LEU 873 HB2 -0.02 -0.13 0.11 -0.04 1.64 1.56 1ukjB1 LEU 873 HB3 -0.05 0.03 0.10 -0.04 1.64 1.68 1ukjB1 LEU 873 HG -0.03 0.04 -0.27 -0.04 1.64 1.33 1ukjB1 LEU 873 HD13 0.02 0.04 -0.06 -0.04 0.93 0.89 1ukjB1 LEU 873 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 1ukjB1 VAL 874 H -0.37 0.69 0.47 -0.55 8.24 8.48 1ukjB1 VAL 874 HA -0.07 0.22 1.08 -0.75 4.13 4.61 1ukjB1 VAL 874 HB -1.56 0.02 0.17 -0.04 2.12 0.71 1ukjB1 VAL 874 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 1ukjB1 VAL 874 HG23 -0.40 0.02 -0.17 -0.04 0.95 0.35 1ukjB1 ARG 875 H 0.03 0.52 0.37 -0.55 8.46 8.83 1ukjB1 ARG 875 HA 0.12 0.22 1.18 -0.75 4.34 5.11 1ukjB1 ARG 875 HB2 0.07 -0.06 0.06 -0.04 1.90 1.92 1ukjB1 ARG 875 HB3 0.09 -0.06 0.14 -0.04 1.80 1.92 1ukjB1 ARG 875 HG2 0.12 0.11 -0.16 -0.04 1.67 1.71 1ukjB1 ARG 875 HG3 0.15 0.03 -0.03 -0.04 1.67 1.77 1ukjB1 ARG 875 HD2 0.20 -0.02 -0.11 -0.04 3.22 3.25 1ukjB1 ARG 875 HD3 0.15 -0.08 -0.06 -0.04 3.22 3.19 1ukjB1 LEU 876 H 0.18 1.00 0.51 -0.55 8.37 9.52 1ukjB1 LEU 876 HA 0.23 0.25 1.15 -0.75 4.35 5.23 1ukjB1 LEU 876 HB2 0.21 -0.03 0.14 -0.04 1.64 1.92 1ukjB1 LEU 876 HB3 0.36 -0.02 -0.04 -0.04 1.64 1.90 1ukjB1 LEU 876 HG 0.36 0.03 -0.21 -0.04 1.64 1.78 1ukjB1 LEU 876 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1ukjB1 LEU 876 HD23 0.10 0.03 -0.21 -0.04 0.89 0.77 1ukjB1 SER 877 H 0.21 0.92 0.31 -0.55 8.46 9.36 1ukjB1 SER 877 HA 0.04 0.11 0.90 -0.75 4.49 4.79 1ukjB1 SER 877 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1ukjB1 SER 877 HB3 0.02 -0.01 0.37 -0.04 3.93 4.27 1ukjB1 VAL 878 H 0.13 0.47 0.10 -0.55 8.24 8.40 1ukjB1 VAL 878 HA 0.06 -0.12 0.47 -0.75 4.13 3.79 1ukjB1 VAL 878 HB 0.12 0.13 0.21 -0.04 2.12 2.54 1ukjB1 VAL 878 HG13 0.06 0.03 -0.21 -0.04 0.97 0.81 1ukjB1 VAL 878 HG23 0.17 -0.02 -0.05 -0.04 0.95 1.01 1ukjB1 GLY 879 H -0.14 -0.07 0.14 -0.55 8.43 7.81 1ukjB1 GLY 879 HA2 0.19 0.31 0.31 -0.51 4.01 4.31 1ukjB1 GLY 879 HA3 -0.06 -0.06 0.07 -0.51 4.01 3.45 1ukjB1 LEU 880 H -0.09 0.55 0.26 -0.55 8.37 8.54 1ukjB1 LEU 880 HA -0.17 0.24 0.81 -0.75 4.35 4.47 1ukjB1 LEU 880 HB2 -0.12 -0.02 0.10 -0.04 1.64 1.56 1ukjB1 LEU 880 HB3 -0.16 -0.03 0.16 -0.04 1.64 1.58 1ukjB1 LEU 880 HG -0.37 -0.00 -0.08 -0.04 1.64 1.14 1ukjB1 LEU 880 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 1ukjB1 LEU 880 HD23 -0.52 0.02 -0.03 -0.04 0.89 0.32 1ukjB1 GLU 881 H -0.10 0.01 -0.11 -0.55 8.60 7.86 1ukjB1 GLU 881 HA -0.06 0.06 0.34 -0.75 4.29 3.87 1ukjB1 GLU 881 HB2 -0.11 -0.02 -0.10 -0.04 2.09 1.83 1ukjB1 GLU 881 HB3 -0.07 -0.08 0.11 -0.04 1.99 1.91 1ukjB1 GLU 881 HG2 -0.09 0.05 0.04 -0.04 2.34 2.29 1ukjB1 GLU 881 HG3 -0.08 0.05 0.07 -0.04 2.34 2.34 1ukjB1 ASP 882 H -0.05 0.10 0.14 -0.55 8.40 8.05 1ukjB1 ASP 882 HA -0.04 0.16 0.51 -0.75 4.63 4.51 1ukjB1 ASP 882 HB2 -0.03 0.11 0.17 -0.04 2.71 2.92 1ukjB1 ASP 882 HB3 -0.03 -0.11 0.19 -0.04 2.70 2.70 1ukjB1 ILE 883 H -0.03 0.27 0.20 -0.55 8.25 8.14 1ukjB1 ILE 883 HA -0.03 0.08 0.27 -0.75 4.18 3.74 1ukjB1 ILE 883 HB -0.03 0.12 0.13 -0.04 1.89 2.07 1ukjB1 ILE 883 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.44 1ukjB1 ILE 883 HG13 -0.05 -0.07 -0.15 -0.04 1.21 0.90 1ukjB1 ILE 883 HG23 -0.03 0.01 0.01 -0.04 0.93 0.88 1ukjB1 ILE 883 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.85 1ukjB1 ASP 884 H -0.03 0.09 -0.25 -0.55 8.40 7.66 1ukjB1 ASP 884 HA -0.06 0.09 0.35 -0.75 4.63 4.26 1ukjB1 ASP 884 HB2 -0.03 -0.06 0.05 -0.04 2.71 2.63 1ukjB1 ASP 884 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.62 1ukjB1 ASP 885 H -0.03 0.20 -0.30 -0.55 8.40 7.72 1ukjB1 ASP 885 HA -0.03 0.07 0.43 -0.75 4.63 4.35 1ukjB1 ASP 885 HB2 -0.03 0.15 0.13 -0.04 2.71 2.91 1ukjB1 ASP 885 HB3 -0.02 -0.00 -0.00 -0.04 2.70 2.63 1ukjB1 LEU 886 H -0.02 0.43 -0.12 -0.55 8.37 8.11 1ukjB1 LEU 886 HA 0.10 0.00 0.43 -0.75 4.35 4.12 1ukjB1 LEU 886 HB2 0.02 0.10 0.03 -0.04 1.64 1.74 1ukjB1 LEU 886 HB3 0.20 -0.01 -0.05 -0.04 1.64 1.74 1ukjB1 LEU 886 HG -0.06 0.06 -0.28 -0.04 1.64 1.31 1ukjB1 LEU 886 HD13 -0.07 -0.00 -0.21 -0.04 0.93 0.60 1ukjB1 LEU 886 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.44 1ukjB1 LEU 887 H -0.06 0.62 -0.17 -0.55 8.37 8.20 1ukjB1 LEU 887 HA -0.23 0.03 0.42 -0.75 4.35 3.82 1ukjB1 LEU 887 HB2 -0.16 0.20 0.13 -0.04 1.64 1.77 1ukjB1 LEU 887 HB3 -0.31 0.01 -0.08 -0.04 1.64 1.22 1ukjB1 LEU 887 HG -0.80 -0.01 -0.00 -0.04 1.64 0.79 1ukjB1 LEU 887 HD13 -0.22 0.01 -0.06 -0.04 0.93 0.62 1ukjB1 LEU 887 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 1ukjB1 ALA 888 H -0.07 0.37 -0.24 -0.55 8.40 7.91 1ukjB1 ALA 888 HA -0.06 0.05 0.46 -0.75 4.34 4.03 1ukjB1 ALA 888 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 1ukjB1 ASP 889 H 0.02 0.30 -0.36 -0.55 8.40 7.81 1ukjB1 ASP 889 HA -0.01 0.10 0.55 -0.75 4.63 4.52 1ukjB1 ASP 889 HB2 0.10 0.10 0.19 -0.04 2.71 3.07 1ukjB1 ASP 889 HB3 0.20 0.12 0.14 -0.04 2.70 3.12 1ukjB1 VAL 890 H 0.02 0.50 -0.01 -0.55 8.24 8.20 1ukjB1 VAL 890 HA -0.00 0.05 0.36 -0.75 4.13 3.79 1ukjB1 VAL 890 HB -0.01 0.04 0.14 -0.04 2.12 2.25 1ukjB1 VAL 890 HG13 0.22 0.00 -0.19 -0.04 0.97 0.96 1ukjB1 VAL 890 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 1ukjB1 GLN 891 H -0.02 0.73 -0.10 -0.55 8.47 8.53 1ukjB1 GLN 891 HA 0.32 0.01 0.36 -0.75 4.36 4.30 1ukjB1 GLN 891 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 1ukjB1 GLN 891 HB3 -0.02 -0.01 0.19 -0.04 2.02 2.15 1ukjB1 GLN 891 HG2 0.09 0.01 -0.26 -0.04 2.40 2.19 1ukjB1 GLN 891 HG3 0.23 -0.02 -0.01 -0.04 2.39 2.54 1ukjB1 GLN 891 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 1ukjB1 GLN 891 HE22 0.00 0.05 0.00 -0.04 7.69 7.71 1ukjB1 GLN 892 H 0.02 0.54 -0.21 -0.55 8.47 8.27 1ukjB1 GLN 892 HA 0.03 -0.02 0.41 -0.75 4.36 4.02 1ukjB1 GLN 892 HB2 -0.00 -0.06 0.16 -0.04 2.15 2.21 1ukjB1 GLN 892 HB3 -0.02 0.13 0.29 -0.04 2.02 2.38 1ukjB1 GLN 892 HG2 -0.01 -0.06 -0.14 -0.04 2.40 2.15 1ukjB1 GLN 892 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.28 1ukjB1 GLN 892 HE21 -0.05 0.67 0.14 -0.04 6.97 7.69 1ukjB1 GLN 892 HE22 -0.03 -0.13 -0.02 -0.04 7.69 7.47 1ukjB1 ALA 893 H -0.06 0.71 -0.12 -0.55 8.40 8.38 1ukjB1 ALA 893 HA -0.13 0.05 0.35 -0.75 4.34 3.85 1ukjB1 ALA 893 HB3 -0.66 0.01 0.02 -0.04 1.41 0.74 1ukjB1 LEU 894 H 0.17 0.50 -0.46 -0.55 8.37 8.04 1ukjB1 LEU 894 HA 0.37 -0.04 0.40 -0.75 4.35 4.33 1ukjB1 LEU 894 HB2 0.21 0.26 0.21 -0.04 1.64 2.28 1ukjB1 LEU 894 HB3 0.11 -0.02 0.02 -0.04 1.64 1.71 1ukjB1 LEU 894 HG 0.02 -0.12 -0.04 -0.04 1.64 1.46 1ukjB1 LEU 894 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1ukjB1 LEU 894 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1ukjB1 LYS 895 H 0.09 0.51 -0.04 -0.55 8.42 8.42 1ukjB1 LYS 895 HA 0.05 -0.04 0.36 -0.75 4.32 3.94 1ukjB1 LYS 895 HB2 0.04 0.19 0.17 -0.04 1.87 2.23 1ukjB1 LYS 895 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 1ukjB1 LYS 895 HG2 0.06 0.05 0.07 -0.04 1.46 1.60 1ukjB1 LYS 895 HG3 0.04 -0.04 0.02 -0.04 1.46 1.43 1ukjB1 LYS 895 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 1ukjB1 LYS 895 HD3 0.03 -0.02 0.03 -0.04 1.68 1.69 1ukjB1 LYS 895 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 1ukjB1 LYS 895 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1ukjB1 ALA 896 H 0.05 0.36 -0.43 -0.55 8.40 7.84 1ukjB1 ALA 896 HA 0.02 0.04 0.49 -0.75 4.34 4.14 1ukjB1 ALA 896 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1ukjB1 SER 897 H 0.12 0.36 -0.36 -0.55 8.46 8.04 1ukjB1 SER 897 HA 0.09 -0.01 0.32 -0.75 4.49 4.13 1ukjB1 SER 897 HB2 0.10 -0.18 0.09 -0.04 3.95 3.92 1ukjB1 SER 897 HB3 0.26 0.11 0.18 -0.04 3.93 4.44 1ukjB1 ALA 898 H 0.05 0.25 -0.70 -0.55 8.40 7.45 1ukjB1 ALA 898 HA 0.02 -0.01 0.20 -0.75 4.34 3.79 1ukjB1 ALA 898 HB3 0.02 0.03 0.04 -0.04 1.41 1.45