============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 29 1.000 8.931 62.029 41.358 -99.200 -91.000 TRP 44 1.040 -0.693 76.044 40.254 -99.200 -91.000 TRP6 44 1.020 0.197 73.857 40.277 -99.200 -91.000 HIS 54 0.900 -1.891 73.378 56.828 -99.200 -91.000 HIS 57 0.900 4.879 69.358 58.978 -99.200 -91.000 TYR 83 0.840 -12.912 43.716 70.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sj7A1 LEU 488 HA -0.01 -0.10 0.23 -0.75 4.35 3.71 1sj7A1 LEU 488 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1sj7A1 LEU 488 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 1sj7A1 LEU 488 HG -0.02 -0.03 -0.47 -0.04 1.64 1.08 1sj7A1 LEU 488 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1sj7A1 LEU 488 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1sj7A1 THR 489 H -0.03 0.06 0.10 -0.55 8.28 7.87 1sj7A1 THR 489 HA -0.06 0.27 0.90 -0.75 4.39 4.74 1sj7A1 THR 489 HB -0.10 -0.17 0.02 -0.04 4.32 4.03 1sj7A1 THR 489 HG23 -0.03 0.05 -0.17 -0.04 1.22 1.03 1sj7A1 SER 490 H -0.14 -0.05 0.11 -0.55 8.46 7.84 1sj7A1 SER 490 HA -0.05 0.29 0.78 -0.75 4.49 4.75 1sj7A1 SER 490 HB2 -0.05 0.04 0.21 -0.04 3.95 4.11 1sj7A1 SER 490 HB3 -0.06 0.16 0.04 -0.04 3.93 4.03 1sj7A1 ALA 491 H -0.08 0.29 0.15 -0.55 8.40 8.22 1sj7A1 ALA 491 HA -0.07 0.07 0.77 -0.75 4.34 4.36 1sj7A1 ALA 491 HB3 -0.03 0.06 0.19 -0.04 1.41 1.59 1sj7A1 GLN 492 H -0.23 0.01 -0.68 -0.55 8.47 7.02 1sj7A1 GLN 492 HA -0.59 0.18 0.73 -0.75 4.36 3.92 1sj7A1 GLN 492 HB2 -0.22 0.01 0.01 -0.04 2.15 1.90 1sj7A1 GLN 492 HB3 -0.34 0.12 0.15 -0.04 2.02 1.90 1sj7A1 GLN 492 HG2 -1.30 0.06 0.06 -0.04 2.40 1.17 1sj7A1 GLN 492 HG3 -0.37 -0.19 0.08 -0.04 2.39 1.87 1sj7A1 GLN 492 HE21 0.05 0.12 0.09 -0.04 6.97 7.20 1sj7A1 GLN 492 HE22 0.09 -0.07 0.09 -0.04 7.69 7.76 1sj7A1 GLN 493 H -0.11 0.24 -0.08 -0.55 8.47 7.98 1sj7A1 GLN 493 HA -0.05 0.15 0.53 -0.75 4.36 4.24 1sj7A1 GLN 493 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 1sj7A1 GLN 493 HB3 -0.05 0.04 0.05 -0.04 2.02 2.03 1sj7A1 GLN 493 HG2 -0.06 0.40 0.53 -0.04 2.40 3.22 1sj7A1 GLN 493 HG3 -0.03 -0.08 0.06 -0.04 2.39 2.30 1sj7A1 GLN 493 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 1sj7A1 GLN 493 HE22 -0.03 -0.09 -0.06 -0.04 7.69 7.48 1sj7A1 ALA 494 H -0.05 0.01 -0.10 -0.55 8.40 7.71 1sj7A1 ALA 494 HA -0.01 0.10 0.42 -0.75 4.34 4.10 1sj7A1 ALA 494 HB3 -0.01 0.06 0.06 -0.04 1.41 1.49 1sj7A1 LEU 495 H -0.03 0.11 -0.61 -0.55 8.37 7.29 1sj7A1 LEU 495 HA 0.04 0.07 0.54 -0.75 4.35 4.25 1sj7A1 LEU 495 HB2 0.10 -0.05 0.10 -0.04 1.64 1.75 1sj7A1 LEU 495 HB3 0.04 0.16 0.04 -0.04 1.64 1.84 1sj7A1 LEU 495 HG 0.22 -0.00 0.08 -0.04 1.64 1.90 1sj7A1 LEU 495 HD13 0.15 0.01 -0.00 -0.04 0.93 1.05 1sj7A1 LEU 495 HD23 0.06 -0.03 0.02 -0.04 0.89 0.90 1sj7A1 THR 496 H -0.02 0.33 -0.23 -0.55 8.28 7.81 1sj7A1 THR 496 HA 0.01 0.06 0.38 -0.75 4.39 4.08 1sj7A1 THR 496 HB -0.02 0.08 0.17 -0.04 4.32 4.52 1sj7A1 THR 496 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1sj7A1 GLY 497 H -0.00 0.42 -0.31 -0.55 8.43 7.99 1sj7A1 GLY 497 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 1sj7A1 GLY 497 HA3 -0.00 0.07 0.25 -0.51 4.01 3.82 1sj7A1 THR 498 H 0.01 0.39 -0.03 -0.55 8.28 8.09 1sj7A1 THR 498 HA 0.01 -0.00 0.50 -0.75 4.39 4.14 1sj7A1 THR 498 HB 0.02 0.12 0.16 -0.04 4.32 4.58 1sj7A1 THR 498 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1sj7A1 ILE 499 H 0.01 0.61 -0.34 -0.55 8.25 7.99 1sj7A1 ILE 499 HA 0.01 -0.01 0.26 -0.75 4.18 3.68 1sj7A1 ILE 499 HB 0.01 0.07 0.14 -0.04 1.89 2.08 1sj7A1 ILE 499 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.39 1sj7A1 ILE 499 HG13 0.03 -0.05 -0.03 -0.04 1.21 1.12 1sj7A1 ILE 499 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 1sj7A1 ILE 499 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 1sj7A1 ASN 500 H 0.01 0.59 -0.06 -0.55 8.53 8.52 1sj7A1 ASN 500 HA 0.00 -0.01 0.42 -0.75 4.76 4.42 1sj7A1 ASN 500 HB2 0.00 0.04 0.23 -0.04 2.88 3.11 1sj7A1 ASN 500 HB3 0.00 -0.06 0.05 -0.04 2.79 2.73 1sj7A1 ASN 500 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 1sj7A1 ASN 500 HD22 -0.00 -0.07 -0.06 -0.04 7.74 7.57 1sj7A1 SER 501 H 0.00 0.78 -0.02 -0.55 8.46 8.67 1sj7A1 SER 501 HA 0.00 -0.01 0.50 -0.75 4.49 4.23 1sj7A1 SER 501 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1sj7A1 SER 501 HB3 0.00 0.06 0.20 -0.04 3.93 4.15 1sj7A1 SER 502 H 0.01 0.76 -0.02 -0.55 8.46 8.66 1sj7A1 SER 502 HA 0.00 -0.05 0.45 -0.75 4.49 4.14 1sj7A1 SER 502 HB2 0.01 0.11 0.04 -0.04 3.95 4.07 1sj7A1 SER 502 HB3 0.00 -0.08 0.05 -0.04 3.93 3.86 1sj7A1 MET 503 H 0.00 0.81 -0.08 -0.55 8.47 8.65 1sj7A1 MET 503 HA 0.00 -0.01 0.62 -0.75 4.52 4.38 1sj7A1 MET 503 HB2 0.00 0.18 0.09 -0.04 2.15 2.38 1sj7A1 MET 503 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 1sj7A1 GLN 504 H 0.00 0.52 -0.20 -0.55 8.47 8.24 1sj7A1 GLN 504 HA -0.00 0.02 0.36 -0.75 4.36 3.98 1sj7A1 GLN 504 HB2 -0.00 -0.00 0.12 -0.04 2.15 2.23 1sj7A1 GLN 504 HB3 0.00 0.20 0.27 -0.04 2.02 2.45 1sj7A1 GLN 504 HG2 -0.00 -0.01 -0.09 -0.04 2.40 2.26 1sj7A1 GLN 504 HG3 -0.00 -0.05 -0.02 -0.04 2.39 2.27 1sj7A1 GLN 504 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1sj7A1 GLN 504 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1sj7A1 ALA 505 H 0.00 0.50 0.01 -0.55 8.40 8.36 1sj7A1 ALA 505 HA -0.00 -0.02 0.38 -0.75 4.34 3.95 1sj7A1 ALA 505 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1sj7A1 VAL 506 H 0.00 0.51 -0.31 -0.55 8.24 7.89 1sj7A1 VAL 506 HA -0.00 -0.00 0.36 -0.75 4.13 3.73 1sj7A1 VAL 506 HB -0.00 0.08 0.14 -0.04 2.12 2.30 1sj7A1 VAL 506 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 1sj7A1 VAL 506 HG23 0.00 0.05 0.02 -0.04 0.95 0.98 1sj7A1 GLN 507 H -0.00 0.69 0.04 -0.55 8.47 8.65 1sj7A1 GLN 507 HA -0.00 0.01 0.51 -0.75 4.36 4.12 1sj7A1 GLN 507 HB2 -0.00 0.10 0.12 -0.04 2.15 2.33 1sj7A1 GLN 507 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.95 1sj7A1 GLN 507 HG2 -0.00 -0.01 0.10 -0.04 2.40 2.45 1sj7A1 GLN 507 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.34 1sj7A1 GLN 507 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1sj7A1 GLN 507 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1sj7A1 ALA 508 H -0.00 0.66 -0.25 -0.55 8.40 8.26 1sj7A1 ALA 508 HA -0.00 0.01 0.43 -0.75 4.34 4.02 1sj7A1 ALA 508 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1sj7A1 ALA 509 H -0.00 0.69 0.08 -0.55 8.40 8.62 1sj7A1 ALA 509 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 1sj7A1 ALA 509 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1sj7A1 GLN 510 H -0.01 0.67 -0.38 -0.55 8.47 8.20 1sj7A1 GLN 510 HA -0.01 -0.02 0.32 -0.75 4.36 3.90 1sj7A1 GLN 510 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 1sj7A1 GLN 510 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 1sj7A1 GLN 510 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 1sj7A1 GLN 510 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.37 1sj7A1 GLN 510 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.82 1sj7A1 GLN 510 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 1sj7A1 ALA 511 H -0.01 0.51 -0.31 -0.55 8.40 8.04 1sj7A1 ALA 511 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1sj7A1 ALA 511 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1sj7A1 THR 512 H -0.01 0.52 -0.05 -0.55 8.28 8.19 1sj7A1 THR 512 HA -0.02 -0.03 0.43 -0.75 4.39 4.03 1sj7A1 THR 512 HB -0.01 0.15 0.17 -0.04 4.32 4.59 1sj7A1 THR 512 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.08 1sj7A1 LEU 513 H -0.02 0.38 -0.71 -0.55 8.37 7.47 1sj7A1 LEU 513 HA -0.03 0.16 0.48 -0.75 4.35 4.21 1sj7A1 LEU 513 HB2 -0.02 0.15 0.05 -0.04 1.64 1.78 1sj7A1 LEU 513 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.70 1sj7A1 LEU 513 HG -0.01 -0.02 -0.20 -0.04 1.64 1.37 1sj7A1 LEU 513 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.68 1sj7A1 LEU 513 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1sj7A1 ASP 514 H -0.05 0.35 -0.31 -0.55 8.40 7.84 1sj7A1 ASP 514 HA -0.08 0.06 0.61 -0.75 4.63 4.46 1sj7A1 ASP 514 HB2 -0.06 0.05 0.03 -0.04 2.71 2.68 1sj7A1 ASP 514 HB3 -0.07 -0.09 0.09 -0.04 2.70 2.59 1sj7A1 ASP 515 H -0.12 0.35 -0.20 -0.55 8.40 7.88 1sj7A1 ASP 515 HA -0.57 0.02 0.64 -0.75 4.63 3.96 1sj7A1 ASP 515 HB2 -0.14 -0.05 -0.42 -0.04 2.71 2.06 1sj7A1 ASP 515 HB3 -0.10 0.07 -0.09 -0.04 2.70 2.55 1sj7A1 PHE 516 H -0.44 0.03 0.11 -0.55 8.34 7.48 1sj7A1 PHE 516 HA 0.01 0.11 0.44 -0.75 4.62 4.43 1sj7A1 PHE 516 HB2 0.02 0.05 0.07 -0.04 3.15 3.25 1sj7A1 PHE 516 HB3 0.02 0.01 0.18 -0.04 3.06 3.23 1sj7A1 PHE 516 HD2 0.01 0.04 -0.08 -0.04 7.28 7.22 1sj7A1 PHE 516 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.19 1sj7A1 PHE 516 HZ 0.01 -0.10 -0.01 -0.04 7.32 7.18 1sj7A1 GLU 517 H 0.16 0.13 0.01 -0.55 8.60 8.36 1sj7A1 GLU 517 HA 0.07 0.08 0.50 -0.75 4.29 4.19 1sj7A1 GLU 517 HB2 0.09 -0.05 -0.03 -0.04 2.09 2.06 1sj7A1 GLU 517 HB3 0.10 0.01 -0.23 -0.04 1.99 1.84 1sj7A1 GLU 517 HG2 0.07 0.08 0.05 -0.04 2.34 2.49 1sj7A1 GLU 517 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 1sj7A1 THR 518 H 0.06 0.10 0.09 -0.55 8.28 7.98 1sj7A1 THR 518 HA 0.07 0.09 0.74 -0.75 4.39 4.54 1sj7A1 THR 518 HB 0.04 0.01 0.08 -0.04 4.32 4.40 1sj7A1 THR 518 HG23 0.04 -0.00 0.02 -0.04 1.22 1.23 1sj7A1 LEU 519 H 0.05 0.08 0.11 -0.55 8.37 8.05 1sj7A1 LEU 519 HA 0.09 0.05 0.41 -0.75 4.35 4.13 1sj7A1 LEU 519 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1sj7A1 LEU 519 HB3 0.03 0.04 0.09 -0.04 1.64 1.76 1sj7A1 LEU 519 HG 0.07 0.01 -0.03 -0.04 1.64 1.66 1sj7A1 LEU 519 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 1sj7A1 LEU 519 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.99 1sj7A1 PRO 520 HA -0.11 0.12 0.52 -0.51 4.44 4.46 1sj7A1 PRO 520 HB2 -0.34 0.08 0.04 -0.04 2.28 2.02 1sj7A1 PRO 520 HB3 -0.29 -0.00 0.08 -0.04 2.02 1.76 1sj7A1 PRO 520 HG2 -0.56 0.00 -0.22 -0.04 2.03 1.21 1sj7A1 PRO 520 HG3 -1.36 0.00 -0.02 -0.04 2.03 0.61 1sj7A1 PRO 520 HD2 -0.07 0.06 0.16 -0.04 3.68 3.79 1sj7A1 PRO 520 HD3 -0.08 0.14 0.13 -0.04 3.65 3.80 1sj7A1 PRO 521 HA -0.06 0.11 0.56 -0.51 4.44 4.53 1sj7A1 PRO 521 HB2 -0.07 -0.00 0.08 -0.04 2.28 2.24 1sj7A1 PRO 521 HB3 -0.06 0.03 0.13 -0.04 2.02 2.08 1sj7A1 PRO 521 HG2 -0.13 -0.02 0.19 -0.04 2.03 2.03 1sj7A1 PRO 521 HG3 -0.08 0.03 0.11 -0.04 2.03 2.04 1sj7A1 PRO 521 HD2 -0.16 0.06 0.20 -0.04 3.68 3.75 1sj7A1 PRO 521 HD3 -0.09 0.16 0.15 -0.04 3.65 3.83 1sj7A1 LEU 522 H -0.06 0.26 0.22 -0.55 8.37 8.24 1sj7A1 LEU 522 HA -0.10 0.09 0.79 -0.75 4.35 4.39 1sj7A1 LEU 522 HB2 -0.02 0.08 -0.01 -0.04 1.64 1.65 1sj7A1 LEU 522 HB3 -0.01 -0.09 0.13 -0.04 1.64 1.63 1sj7A1 LEU 522 HG -0.17 0.14 -0.43 -0.04 1.64 1.14 1sj7A1 LEU 522 HD13 0.10 0.00 -0.04 -0.04 0.93 0.95 1sj7A1 LEU 522 HD23 -0.25 0.01 0.00 -0.04 0.89 0.61 1sj7A1 GLY 523 H -0.01 0.13 0.04 -0.55 8.43 8.04 1sj7A1 GLY 523 HA2 -0.01 0.21 0.54 -0.51 4.01 4.24 1sj7A1 GLY 523 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.80 1sj7A1 GLN 524 H -0.00 0.12 0.15 -0.55 8.47 8.19 1sj7A1 GLN 524 HA 0.01 0.30 0.93 -0.75 4.36 4.85 1sj7A1 GLN 524 HB2 0.00 0.00 0.01 -0.04 2.15 2.13 1sj7A1 GLN 524 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 1sj7A1 GLN 524 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 1sj7A1 GLN 524 HG3 0.01 -0.03 0.11 -0.04 2.39 2.44 1sj7A1 GLN 524 HE21 0.01 0.07 -0.01 -0.04 6.97 6.99 1sj7A1 GLN 524 HE22 0.01 -0.09 -0.15 -0.04 7.69 7.41 1sj7A1 ASP 525 H -0.00 -0.05 -0.00 -0.55 8.40 7.80 1sj7A1 ASP 525 HA 0.00 0.06 0.44 -0.75 4.63 4.38 1sj7A1 ASP 525 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 1sj7A1 ASP 525 HB3 -0.00 -0.09 0.02 -0.04 2.70 2.59 1sj7A1 ALA 526 H 0.01 0.13 0.20 -0.55 8.40 8.19 1sj7A1 ALA 526 HA 0.02 0.19 0.49 -0.75 4.34 4.29 1sj7A1 ALA 526 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 1sj7A1 ALA 527 H 0.02 0.11 -0.03 -0.55 8.40 7.95 1sj7A1 ALA 527 HA 0.06 0.07 0.39 -0.75 4.34 4.11 1sj7A1 ALA 527 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1sj7A1 SER 528 H 0.02 0.01 -0.30 -0.55 8.46 7.64 1sj7A1 SER 528 HA 0.05 0.03 0.38 -0.75 4.49 4.20 1sj7A1 SER 528 HB2 0.02 0.34 -0.14 -0.04 3.95 4.14 1sj7A1 SER 528 HB3 0.03 0.11 -0.02 -0.04 3.93 4.01 1sj7A1 LYS 529 H 0.05 0.42 -0.52 -0.55 8.42 7.82 1sj7A1 LYS 529 HA 0.08 -0.04 0.10 -0.75 4.32 3.70 1sj7A1 LYS 529 HB2 0.04 0.09 0.24 -0.04 1.87 2.19 1sj7A1 LYS 529 HB3 0.03 -0.08 0.04 -0.04 1.79 1.75 1sj7A1 LYS 529 HG2 0.03 0.07 0.01 -0.04 1.46 1.52 1sj7A1 LYS 529 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1sj7A1 LYS 529 HD2 0.04 -0.06 0.07 -0.04 1.69 1.70 1sj7A1 LYS 529 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1sj7A1 LYS 529 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1sj7A1 LYS 529 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1sj7A1 ALA 530 H 0.08 0.33 0.04 -0.55 8.40 8.31 1sj7A1 ALA 530 HA 0.04 0.02 0.56 -0.75 4.34 4.20 1sj7A1 ALA 530 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 1sj7A1 TRP 531 H 0.26 0.67 -0.04 -0.55 7.97 8.31 1sj7A1 TRP 531 HA 0.00 -0.03 0.46 -0.75 4.62 4.29 1sj7A1 TRP 531 HB2 0.00 -0.06 0.04 -0.04 3.23 3.17 1sj7A1 TRP 531 HB3 -0.00 0.08 0.13 -0.04 3.23 3.40 1sj7A1 TRP 531 HD1 0.00 -0.03 -0.02 -0.04 7.22 7.13 1sj7A1 TRP 531 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1sj7A1 TRP 531 HE3 -0.00 0.05 -0.30 -0.04 7.59 7.30 1sj7A1 TRP 531 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 1sj7A1 TRP 531 HZ3 -0.00 0.03 -0.06 -0.04 7.13 7.05 1sj7A1 TRP 531 HH2 0.00 0.02 -0.02 -0.04 7.19 7.16 1sj7A1 ARG 532 H 0.30 0.59 0.03 -0.55 8.46 8.83 1sj7A1 ARG 532 HA 0.17 -0.00 0.34 -0.75 4.34 4.09 1sj7A1 ARG 532 HB2 0.10 0.07 0.13 -0.04 1.90 2.15 1sj7A1 ARG 532 HB3 0.07 0.00 0.00 -0.04 1.80 1.83 1sj7A1 ARG 532 HG2 0.29 -0.04 0.03 -0.04 1.67 1.90 1sj7A1 ARG 532 HG3 0.18 0.02 0.01 -0.04 1.67 1.84 1sj7A1 ARG 532 HD2 0.06 0.02 -0.01 -0.04 3.22 3.24 1sj7A1 ARG 532 HD3 0.08 0.02 -0.00 -0.04 3.22 3.27 1sj7A1 LYS 533 H 0.02 0.52 -0.17 -0.55 8.42 8.23 1sj7A1 LYS 533 HA -0.03 -0.02 0.37 -0.75 4.32 3.88 1sj7A1 LYS 533 HB2 0.01 0.18 0.21 -0.04 1.87 2.22 1sj7A1 LYS 533 HB3 -0.01 0.03 0.16 -0.04 1.79 1.92 1sj7A1 LYS 533 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.39 1sj7A1 LYS 533 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1sj7A1 LYS 533 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1sj7A1 LYS 533 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1sj7A1 LYS 533 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1sj7A1 LYS 533 HE3 -0.02 0.09 -0.06 -0.04 2.99 2.96 1sj7A1 ASN 534 H -0.10 0.82 0.07 -0.55 8.53 8.78 1sj7A1 ASN 534 HA -0.09 -0.03 0.44 -0.75 4.76 4.33 1sj7A1 ASN 534 HB2 -0.07 -0.04 0.14 -0.04 2.88 2.86 1sj7A1 ASN 534 HB3 -0.18 0.13 0.19 -0.04 2.79 2.89 1sj7A1 ASN 534 HD21 -0.07 -0.02 -0.01 -0.04 7.03 6.89 1sj7A1 ASN 534 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.65 1sj7A1 LYS 535 H -0.38 0.63 -0.22 -0.55 8.42 7.90 1sj7A1 LYS 535 HA -0.32 -0.03 0.36 -0.75 4.32 3.58 1sj7A1 LYS 535 HB2 -0.66 0.27 0.15 -0.04 1.87 1.59 1sj7A1 LYS 535 HB3 -0.39 -0.06 -0.05 -0.04 1.79 1.25 1sj7A1 LYS 535 HG2 -2.17 0.04 0.01 -0.04 1.46 -0.70 1sj7A1 LYS 535 HG3 -1.06 -0.02 -0.01 -0.04 1.46 0.34 1sj7A1 LYS 535 HD2 -0.31 -0.02 0.02 -0.04 1.69 1.33 1sj7A1 LYS 535 HD3 -0.42 -0.04 -0.03 -0.04 1.68 1.16 1sj7A1 LYS 535 HE2 -0.70 0.00 -0.02 -0.04 2.99 2.23 1sj7A1 LYS 535 HE3 -0.18 0.01 -0.02 -0.04 2.99 2.76 1sj7A1 MET 536 H -0.14 0.44 -0.12 -0.55 8.47 8.10 1sj7A1 MET 536 HA -0.07 0.02 0.44 -0.75 4.52 4.16 1sj7A1 ASP 537 H -0.06 0.49 -0.10 -0.55 8.40 8.18 1sj7A1 ASP 537 HA 0.00 0.05 0.47 -0.75 4.63 4.40 1sj7A1 ASP 537 HB2 -0.04 0.17 0.21 -0.04 2.71 3.01 1sj7A1 ASP 537 HB3 -0.00 -0.05 -0.00 -0.04 2.70 2.60 1sj7A1 GLU 538 H -0.06 0.49 -0.03 -0.55 8.60 8.45 1sj7A1 GLU 538 HA 0.05 0.01 0.38 -0.75 4.29 3.98 1sj7A1 GLU 538 HB2 -0.09 0.17 0.20 -0.04 2.09 2.33 1sj7A1 GLU 538 HB3 -0.08 0.01 -0.10 -0.04 1.99 1.78 1sj7A1 GLU 538 HG2 -0.03 -0.05 0.07 -0.04 2.34 2.30 1sj7A1 GLU 538 HG3 -0.02 0.00 0.08 -0.04 2.34 2.36 1sj7A1 SER 539 H -0.06 0.42 -0.39 -0.55 8.46 7.89 1sj7A1 SER 539 HA -0.05 -0.01 0.56 -0.75 4.49 4.23 1sj7A1 SER 539 HB2 -0.06 0.21 0.20 -0.04 3.95 4.27 1sj7A1 SER 539 HB3 -0.03 -0.03 -0.03 -0.04 3.93 3.80 1sj7A1 LYS 540 H 0.01 0.59 -0.06 -0.55 8.42 8.40 1sj7A1 LYS 540 HA 0.02 0.04 0.61 -0.75 4.32 4.24 1sj7A1 LYS 540 HB2 0.05 0.11 0.25 -0.04 1.87 2.23 1sj7A1 LYS 540 HB3 0.13 -0.05 0.02 -0.04 1.79 1.85 1sj7A1 LYS 540 HG2 0.05 -0.01 0.07 -0.04 1.46 1.53 1sj7A1 LYS 540 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1sj7A1 LYS 540 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1sj7A1 LYS 540 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 1sj7A1 LYS 540 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1sj7A1 LYS 540 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1sj7A1 HIS 541 H 0.13 0.50 -0.21 -0.55 8.41 8.29 1sj7A1 HIS 541 HA 0.09 0.02 0.44 -0.75 4.63 4.43 1sj7A1 HIS 541 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1sj7A1 HIS 541 HB3 0.00 0.15 0.23 -0.04 3.20 3.53 1sj7A1 HIS 541 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 1sj7A1 HIS 541 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 1sj7A1 GLU 542 H -0.18 0.76 0.12 -0.55 8.60 8.75 1sj7A1 GLU 542 HA -0.30 -0.03 0.38 -0.75 4.29 3.58 1sj7A1 GLU 542 HB2 -0.10 0.07 0.21 -0.04 2.09 2.23 1sj7A1 GLU 542 HB3 -0.11 -0.05 0.05 -0.04 1.99 1.84 1sj7A1 GLU 542 HG2 -0.23 -0.08 0.07 -0.04 2.34 2.07 1sj7A1 GLU 542 HG3 -0.30 0.13 0.19 -0.04 2.34 2.32 1sj7A1 ILE 543 H -0.03 0.51 -0.30 -0.55 8.25 7.88 1sj7A1 ILE 543 HA -0.04 -0.03 0.47 -0.75 4.18 3.83 1sj7A1 ILE 543 HB -0.06 0.17 0.14 -0.04 1.89 2.10 1sj7A1 ILE 543 HG12 -0.03 -0.08 0.07 -0.04 1.49 1.41 1sj7A1 ILE 543 HG13 -0.03 0.30 0.15 -0.04 1.21 1.59 1sj7A1 ILE 543 HG23 -0.10 -0.02 -0.05 -0.04 0.93 0.72 1sj7A1 ILE 543 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.62 1sj7A1 HIS 544 H 0.12 0.51 -0.18 -0.55 8.41 8.31 1sj7A1 HIS 544 HA 0.02 -0.01 0.33 -0.75 4.63 4.22 1sj7A1 HIS 544 HB2 0.07 0.15 0.25 -0.04 3.26 3.70 1sj7A1 HIS 544 HB3 0.04 -0.08 0.03 -0.04 3.20 3.14 1sj7A1 HIS 544 HD2 0.01 -0.06 0.04 -0.04 6.97 6.92 1sj7A1 HIS 544 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 1sj7A1 SER 545 H 0.14 0.63 -0.01 -0.55 8.46 8.68 1sj7A1 SER 545 HA 0.08 -0.03 0.36 -0.75 4.49 4.15 1sj7A1 SER 545 HB2 0.08 0.05 0.10 -0.04 3.95 4.15 1sj7A1 SER 545 HB3 -0.01 0.13 0.15 -0.04 3.93 4.15 1sj7A1 GLN 546 H 0.00 0.52 -0.20 -0.55 8.47 8.24 1sj7A1 GLN 546 HA 0.00 -0.04 0.35 -0.75 4.36 3.92 1sj7A1 GLN 546 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 1sj7A1 GLN 546 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1sj7A1 GLN 546 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 1sj7A1 GLN 546 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.30 1sj7A1 GLN 546 HE21 -0.04 -0.01 -0.13 -0.04 6.97 6.75 1sj7A1 GLN 546 HE22 -0.03 -0.05 -0.07 -0.04 7.69 7.50 1sj7A1 VAL 547 H -0.01 0.75 0.07 -0.55 8.24 8.50 1sj7A1 VAL 547 HA -0.01 0.00 0.48 -0.75 4.13 3.86 1sj7A1 VAL 547 HB -0.01 0.09 0.19 -0.04 2.12 2.35 1sj7A1 VAL 547 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 1sj7A1 VAL 547 HG23 -0.05 0.05 0.05 -0.04 0.95 0.95 1sj7A1 ASP 548 H 0.04 0.75 -0.15 -0.55 8.40 8.49 1sj7A1 ASP 548 HA 0.03 -0.07 0.32 -0.75 4.63 4.16 1sj7A1 ASP 548 HB2 0.05 0.21 0.19 -0.04 2.71 3.13 1sj7A1 ASP 548 HB3 0.03 -0.10 0.02 -0.04 2.70 2.61 1sj7A1 ALA 549 H 0.02 0.60 -0.04 -0.55 8.40 8.43 1sj7A1 ALA 549 HA 0.01 -0.06 0.43 -0.75 4.34 3.96 1sj7A1 ALA 549 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1sj7A1 ILE 550 H 0.01 0.47 -0.37 -0.55 8.25 7.81 1sj7A1 ILE 550 HA 0.00 -0.02 0.58 -0.75 4.18 3.99 1sj7A1 ILE 550 HB -0.00 0.05 0.24 -0.04 1.89 2.13 1sj7A1 ILE 550 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.44 1sj7A1 ILE 550 HG13 -0.00 0.11 -0.03 -0.04 1.21 1.25 1sj7A1 ILE 550 HG23 -0.00 -0.04 -0.10 -0.04 0.93 0.75 1sj7A1 ILE 550 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 1sj7A1 THR 551 H 0.01 0.62 0.11 -0.55 8.28 8.47 1sj7A1 THR 551 HA 0.00 -0.04 0.42 -0.75 4.39 4.01 1sj7A1 THR 551 HB 0.01 -0.06 0.06 -0.04 4.32 4.28 1sj7A1 THR 551 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 1sj7A1 ALA 552 H 0.01 0.56 -0.33 -0.55 8.40 8.10 1sj7A1 ALA 552 HA 0.00 0.04 0.58 -0.75 4.34 4.21 1sj7A1 ALA 552 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1sj7A1 GLY 553 H 0.00 0.60 -0.08 -0.55 8.43 8.41 1sj7A1 GLY 553 HA2 0.00 0.03 0.59 -0.51 4.01 4.12 1sj7A1 GLY 553 HA3 0.00 0.12 0.36 -0.51 4.01 3.98 1sj7A1 THR 554 H 0.00 0.56 -0.10 -0.55 8.28 8.19 1sj7A1 THR 554 HA 0.00 0.02 0.39 -0.75 4.39 4.04 1sj7A1 THR 554 HB 0.00 0.19 0.17 -0.04 4.32 4.64 1sj7A1 THR 554 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1sj7A1 ALA 555 H 0.00 0.47 -0.23 -0.55 8.40 8.10 1sj7A1 ALA 555 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1sj7A1 ALA 555 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1sj7A1 SER 556 H -0.00 0.48 -0.34 -0.55 8.46 8.05 1sj7A1 SER 556 HA -0.01 -0.00 0.51 -0.75 4.49 4.24 1sj7A1 SER 556 HB2 -0.00 0.17 0.26 -0.04 3.95 4.33 1sj7A1 SER 556 HB3 -0.01 -0.05 -0.10 -0.04 3.93 3.74 1sj7A1 VAL 557 H -0.01 0.59 -0.13 -0.55 8.24 8.14 1sj7A1 VAL 557 HA -0.01 -0.00 0.49 -0.75 4.13 3.85 1sj7A1 VAL 557 HB -0.00 0.12 0.19 -0.04 2.12 2.39 1sj7A1 VAL 557 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 1sj7A1 VAL 557 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 1sj7A1 VAL 558 H -0.01 0.60 -0.06 -0.55 8.24 8.23 1sj7A1 VAL 558 HA -0.01 0.00 0.33 -0.75 4.13 3.70 1sj7A1 VAL 558 HB -0.01 0.15 0.12 -0.04 2.12 2.34 1sj7A1 VAL 558 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1sj7A1 VAL 558 HG23 -0.00 0.04 0.01 -0.04 0.95 0.96 1sj7A1 ASN 559 H -0.01 0.45 -0.24 -0.55 8.53 8.19 1sj7A1 ASN 559 HA -0.02 0.04 0.33 -0.75 4.76 4.36 1sj7A1 ASN 559 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 1sj7A1 ASN 559 HB3 -0.01 0.09 0.14 -0.04 2.79 2.96 1sj7A1 ASN 559 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.94 1sj7A1 ASN 559 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1sj7A1 LEU 560 H -0.03 0.51 -0.22 -0.55 8.37 8.09 1sj7A1 LEU 560 HA -0.04 0.05 0.52 -0.75 4.35 4.12 1sj7A1 LEU 560 HB2 -0.03 0.49 0.22 -0.04 1.64 2.28 1sj7A1 LEU 560 HB3 -0.05 -0.06 0.05 -0.04 1.64 1.55 1sj7A1 LEU 560 HG -0.05 -0.11 0.03 -0.04 1.64 1.46 1sj7A1 LEU 560 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 1sj7A1 LEU 560 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 1sj7A1 THR 561 H -0.04 0.39 -0.37 -0.55 8.28 7.71 1sj7A1 THR 561 HA -0.10 0.09 0.52 -0.75 4.39 4.14 1sj7A1 THR 561 HB -0.04 -0.08 0.01 -0.04 4.32 4.17 1sj7A1 THR 561 HG23 -0.02 0.12 0.02 -0.04 1.22 1.31 1sj7A1 ALA 562 H -0.04 0.24 -0.51 -0.55 8.40 7.55 1sj7A1 ALA 562 HA -0.02 0.00 0.81 -0.75 4.34 4.38 1sj7A1 ALA 562 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 1sj7A1 GLY 563 H -0.01 -0.03 0.16 -0.55 8.43 8.00 1sj7A1 GLY 563 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.71 1sj7A1 GLY 563 HA3 -0.02 0.25 0.81 -0.51 4.01 4.55 1sj7A1 ASP 564 H -0.01 -0.07 0.06 -0.55 8.40 7.83 1sj7A1 ASP 564 HA 0.00 -0.05 0.41 -0.75 4.63 4.24 1sj7A1 ASP 564 HB2 0.00 -0.11 0.01 -0.04 2.71 2.57 1sj7A1 ASP 564 HB3 -0.00 0.36 0.20 -0.04 2.70 3.22 1sj7A1 PRO 565 HA -0.01 0.05 0.34 -0.51 4.44 4.31 1sj7A1 PRO 565 HB2 0.10 -0.23 0.28 -0.04 2.28 2.39 1sj7A1 PRO 565 HB3 0.09 0.11 0.19 -0.04 2.02 2.36 1sj7A1 PRO 565 HG2 0.03 0.06 -0.04 -0.04 2.03 2.04 1sj7A1 PRO 565 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 1sj7A1 PRO 565 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1sj7A1 PRO 565 HD3 0.02 0.16 0.16 -0.04 3.65 3.94 1sj7A1 ALA 566 H 0.12 0.13 0.15 -0.55 8.40 8.25 1sj7A1 ALA 566 HA 0.08 -0.03 0.36 -0.75 4.34 4.00 1sj7A1 ALA 566 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 1sj7A1 GLU 567 H 0.02 -0.50 -1.09 -0.55 8.60 6.49 1sj7A1 GLU 567 HA 0.01 -0.01 0.48 -0.75 4.29 4.02 1sj7A1 GLU 567 HB2 -0.01 0.40 0.05 -0.04 2.09 2.49 1sj7A1 GLU 567 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 1sj7A1 GLU 567 HG2 -0.00 -0.12 0.12 -0.04 2.34 2.31 1sj7A1 GLU 567 HG3 0.01 0.10 0.30 -0.04 2.34 2.72 1sj7A1 THR 568 H -0.07 -0.25 -0.08 -0.55 8.28 7.32 1sj7A1 THR 568 HA -0.16 0.22 0.32 -0.75 4.39 4.02 1sj7A1 THR 568 HB -0.66 -0.19 0.05 -0.04 4.32 3.48 1sj7A1 THR 568 HG23 -0.72 0.00 -0.40 -0.04 1.22 0.06 1sj7A1 ASP 569 H -0.13 0.28 0.18 -0.55 8.40 8.18 1sj7A1 ASP 569 HA -0.03 0.15 0.92 -0.75 4.63 4.91 1sj7A1 ASP 569 HB2 -0.03 0.16 0.18 -0.04 2.71 2.98 1sj7A1 ASP 569 HB3 -0.05 0.02 0.27 -0.04 2.70 2.90 1sj7A1 TYR 570 H 0.03 0.37 -0.04 -0.55 8.29 8.10 1sj7A1 TYR 570 HA 0.00 0.11 0.47 -0.75 4.56 4.39 1sj7A1 TYR 570 HB2 0.00 -0.01 0.11 -0.04 3.06 3.12 1sj7A1 TYR 570 HB3 0.00 -0.00 0.07 -0.04 2.98 3.01 1sj7A1 TYR 570 HD2 0.00 0.04 0.06 -0.04 7.15 7.21 1sj7A1 TYR 570 HE2 0.00 0.04 0.05 -0.04 6.85 6.89 1sj7A1 THR 571 H 0.09 0.12 -0.12 -0.55 8.28 7.82 1sj7A1 THR 571 HA 0.06 0.12 0.56 -0.75 4.39 4.37 1sj7A1 THR 571 HB 0.04 0.04 0.09 -0.04 4.32 4.44 1sj7A1 THR 571 HG23 0.05 0.01 0.08 -0.04 1.22 1.31 1sj7A1 ALA 572 H 0.01 0.07 -0.14 -0.55 8.40 7.79 1sj7A1 ALA 572 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1sj7A1 ALA 572 HB3 -0.01 0.06 0.09 -0.04 1.41 1.50 1sj7A1 VAL 573 H -0.02 0.45 -0.20 -0.55 8.24 7.92 1sj7A1 VAL 573 HA -0.02 0.08 0.42 -0.75 4.13 3.85 1sj7A1 VAL 573 HB 0.02 0.02 0.11 -0.04 2.12 2.23 1sj7A1 VAL 573 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 1sj7A1 VAL 573 HG23 -0.11 0.05 -0.08 -0.04 0.95 0.77 1sj7A1 GLY 574 H 0.04 0.51 -0.15 -0.55 8.43 8.28 1sj7A1 GLY 574 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 1sj7A1 GLY 574 HA3 0.03 0.06 0.37 -0.51 4.01 3.97 1sj7A1 CYS 575 H 0.01 0.55 -0.06 -0.55 8.50 8.46 1sj7A1 CYS 575 HA 0.01 -0.02 0.42 -0.75 4.58 4.24 1sj7A1 CYS 575 HB2 0.01 0.06 0.12 -0.04 2.97 3.12 1sj7A1 CYS 575 HB3 0.01 0.02 0.07 -0.04 2.97 3.02 1sj7A1 ALA 576 H 0.00 0.46 -0.36 -0.55 8.40 7.96 1sj7A1 ALA 576 HA 0.00 0.01 0.25 -0.75 4.34 3.85 1sj7A1 ALA 576 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1sj7A1 VAL 577 H 0.01 0.56 0.00 -0.55 8.24 8.26 1sj7A1 VAL 577 HA 0.01 0.05 0.63 -0.75 4.13 4.05 1sj7A1 VAL 577 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1sj7A1 VAL 577 HG13 0.01 0.07 -0.03 -0.04 0.97 0.98 1sj7A1 VAL 577 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1sj7A1 THR 578 H 0.01 0.50 -0.30 -0.55 8.28 7.93 1sj7A1 THR 578 HA 0.01 -0.00 0.56 -0.75 4.39 4.20 1sj7A1 THR 578 HB 0.01 0.12 0.20 -0.04 4.32 4.61 1sj7A1 THR 578 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1sj7A1 THR 579 H 0.00 0.60 0.05 -0.55 8.28 8.38 1sj7A1 THR 579 HA 0.00 -0.04 0.42 -0.75 4.39 4.02 1sj7A1 THR 579 HB 0.00 0.17 0.18 -0.04 4.32 4.64 1sj7A1 THR 579 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.16 1sj7A1 ILE 580 H 0.00 0.38 -0.31 -0.55 8.25 7.77 1sj7A1 ILE 580 HA 0.00 0.07 0.33 -0.75 4.18 3.82 1sj7A1 ILE 580 HB 0.00 0.08 0.19 -0.04 1.89 2.12 1sj7A1 ILE 580 HG12 0.00 0.04 0.09 -0.04 1.49 1.58 1sj7A1 ILE 580 HG13 0.00 0.10 0.06 -0.04 1.21 1.33 1sj7A1 ILE 580 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.78 1sj7A1 ILE 580 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 1sj7A1 SER 581 H 0.00 0.59 0.03 -0.55 8.46 8.53 1sj7A1 SER 581 HA 0.00 0.00 0.29 -0.75 4.49 4.03 1sj7A1 SER 581 HB2 0.00 -0.05 0.13 -0.04 3.95 4.00 1sj7A1 SER 581 HB3 0.00 0.03 0.16 -0.04 3.93 4.08 1sj7A1 SER 582 H 0.00 0.77 -0.24 -0.55 8.46 8.45 1sj7A1 SER 582 HA 0.00 -0.03 0.13 -0.75 4.49 3.84 1sj7A1 SER 582 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 1sj7A1 SER 582 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 1sj7A1 ASN 583 H -0.00 0.51 -0.20 -0.55 8.53 8.29 1sj7A1 ASN 583 HA -0.00 -0.04 0.49 -0.75 4.76 4.46 1sj7A1 ASN 583 HB2 -0.00 0.24 0.13 -0.04 2.88 3.21 1sj7A1 ASN 583 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.70 1sj7A1 ASN 583 HD21 0.00 -0.09 0.02 -0.04 7.03 6.92 1sj7A1 ASN 583 HD22 0.00 0.39 0.12 -0.04 7.74 8.21 1sj7A1 LEU 584 H -0.00 0.52 -0.19 -0.55 8.37 8.15 1sj7A1 LEU 584 HA -0.01 0.01 0.50 -0.75 4.35 4.10 1sj7A1 LEU 584 HB2 -0.00 0.20 0.09 -0.04 1.64 1.89 1sj7A1 LEU 584 HB3 -0.00 0.02 0.04 -0.04 1.64 1.66 1sj7A1 LEU 584 HG -0.00 -0.03 -0.04 -0.04 1.64 1.53 1sj7A1 LEU 584 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1sj7A1 LEU 584 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1sj7A1 THR 585 H -0.00 0.55 -0.12 -0.55 8.28 8.15 1sj7A1 THR 585 HA -0.00 0.02 0.39 -0.75 4.39 4.04 1sj7A1 THR 585 HB -0.00 0.21 0.26 -0.04 4.32 4.75 1sj7A1 THR 585 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 1sj7A1 GLU 586 H -0.01 0.42 -0.07 -0.55 8.60 8.40 1sj7A1 GLU 586 HA -0.01 -0.02 0.29 -0.75 4.29 3.81 1sj7A1 GLU 586 HB2 -0.01 0.10 0.04 -0.04 2.09 2.18 1sj7A1 GLU 586 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.91 1sj7A1 GLU 586 HG2 -0.01 0.18 0.12 -0.04 2.34 2.59 1sj7A1 GLU 586 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1sj7A1 MET 587 H -0.01 0.60 -0.28 -0.55 8.47 8.24 1sj7A1 MET 587 HA -0.02 -0.05 0.47 -0.75 4.52 4.17 1sj7A1 MET 587 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 1sj7A1 MET 587 HB3 -0.01 0.16 0.10 -0.04 2.03 2.25 1sj7A1 MET 587 HG2 -0.02 -0.08 0.03 -0.04 2.63 2.52 1sj7A1 MET 587 HG3 -0.03 -0.03 0.05 -0.04 2.56 2.52 1sj7A1 MET 587 HE3 -0.01 0.01 -0.12 -0.04 2.10 1.94 1sj7A1 SER 588 H -0.01 0.58 -0.34 -0.55 8.46 8.14 1sj7A1 SER 588 HA -0.00 0.01 0.25 -0.75 4.49 3.99 1sj7A1 SER 588 HB2 -0.00 0.09 0.19 -0.04 3.95 4.19 1sj7A1 SER 588 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 1sj7A1 ARG 589 H 0.00 0.35 -0.07 -0.55 8.46 8.18 1sj7A1 ARG 589 HA 0.02 0.05 0.36 -0.75 4.34 4.01 1sj7A1 ARG 589 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 1sj7A1 ARG 589 HB3 0.01 -0.05 0.08 -0.04 1.80 1.81 1sj7A1 ARG 589 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1sj7A1 ARG 589 HG3 0.00 0.12 0.08 -0.04 1.67 1.83 1sj7A1 ARG 589 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 1sj7A1 ARG 589 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 1sj7A1 GLY 590 H -0.01 0.46 -0.09 -0.55 8.43 8.24 1sj7A1 GLY 590 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 1sj7A1 GLY 590 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 1sj7A1 VAL 591 H -0.00 0.65 -0.13 -0.55 8.24 8.20 1sj7A1 VAL 591 HA 0.01 -0.03 0.35 -0.75 4.13 3.70 1sj7A1 VAL 591 HB 0.01 0.19 0.12 -0.04 2.12 2.40 1sj7A1 VAL 591 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.66 1sj7A1 VAL 591 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1sj7A1 LYS 592 H 0.03 0.63 -0.16 -0.55 8.42 8.38 1sj7A1 LYS 592 HA 0.11 0.06 0.50 -0.75 4.32 4.24 1sj7A1 LYS 592 HB2 0.06 -0.09 0.10 -0.04 1.87 1.90 1sj7A1 LYS 592 HB3 0.07 0.08 0.08 -0.04 1.79 1.99 1sj7A1 LYS 592 HG2 0.03 0.24 0.17 -0.04 1.46 1.85 1sj7A1 LYS 592 HG3 0.03 -0.16 0.08 -0.04 1.46 1.36 1sj7A1 LYS 592 HD2 0.01 0.18 0.09 -0.04 1.69 1.93 1sj7A1 LYS 592 HD3 0.00 -0.11 -0.16 -0.04 1.68 1.37 1sj7A1 LYS 592 HE2 0.01 -0.16 -0.03 -0.04 2.99 2.78 1sj7A1 LYS 592 HE3 0.03 -0.14 -0.05 -0.04 2.99 2.79 1sj7A1 LEU 593 H 0.05 0.58 0.02 -0.55 8.37 8.47 1sj7A1 LEU 593 HA 0.08 -0.02 0.52 -0.75 4.35 4.17 1sj7A1 LEU 593 HB2 0.05 -0.01 0.11 -0.04 1.64 1.74 1sj7A1 LEU 593 HB3 0.01 0.17 0.19 -0.04 1.64 1.96 1sj7A1 LEU 593 HG -0.02 0.00 -0.14 -0.04 1.64 1.45 1sj7A1 LEU 593 HD13 0.14 -0.02 0.00 -0.04 0.93 1.01 1sj7A1 LEU 593 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1sj7A1 LEU 594 H 0.02 0.66 -0.02 -0.55 8.37 8.48 1sj7A1 LEU 594 HA -0.01 -0.03 0.20 -0.75 4.35 3.75 1sj7A1 LEU 594 HB2 -0.01 0.03 0.06 -0.04 1.64 1.67 1sj7A1 LEU 594 HB3 0.00 0.06 0.11 -0.04 1.64 1.77 1sj7A1 LEU 594 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 1sj7A1 LEU 594 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.92 1sj7A1 LEU 594 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 1sj7A1 ALA 595 H 0.06 0.75 -0.17 -0.55 8.40 8.50 1sj7A1 ALA 595 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 1sj7A1 ALA 595 HB3 0.26 -0.01 0.12 -0.04 1.41 1.74 1sj7A1 ALA 596 H 0.07 0.66 -0.26 -0.55 8.40 8.32 1sj7A1 ALA 596 HA -0.38 -0.07 0.41 -0.75 4.34 3.55 1sj7A1 ALA 596 HB3 0.07 0.01 0.19 -0.04 1.41 1.64 1sj7A1 LEU 597 H -0.02 0.55 -0.11 -0.55 8.37 8.25 1sj7A1 LEU 597 HA -0.01 -0.03 0.36 -0.75 4.35 3.92 1sj7A1 LEU 597 HB2 -0.02 0.09 0.14 -0.04 1.64 1.81 1sj7A1 LEU 597 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.54 1sj7A1 LEU 597 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1sj7A1 LEU 597 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.68 1sj7A1 LEU 597 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 1sj7A1 LEU 598 H -0.06 0.72 -0.03 -0.55 8.37 8.44 1sj7A1 LEU 598 HA -0.04 0.01 0.36 -0.75 4.35 3.92 1sj7A1 LEU 598 HB2 -0.07 0.02 -0.05 -0.04 1.64 1.50 1sj7A1 LEU 598 HB3 -0.04 -0.12 -0.15 -0.04 1.64 1.29 1sj7A1 LEU 598 HG -0.03 0.16 0.01 -0.04 1.64 1.74 1sj7A1 LEU 598 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1sj7A1 LEU 598 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 1sj7A1 GLU 599 H -0.25 0.64 -0.23 -0.55 8.60 8.21 1sj7A1 GLU 599 HA -0.16 0.12 0.06 -0.75 4.29 3.56 1sj7A1 GLU 599 HB2 -0.71 -0.17 0.10 -0.04 2.09 1.27 1sj7A1 GLU 599 HB3 -0.68 0.18 0.20 -0.04 1.99 1.65 1sj7A1 GLU 599 HG2 -0.77 -0.04 -0.00 -0.04 2.34 1.49 1sj7A1 GLU 599 HG3 -0.23 0.04 -0.19 -0.04 2.34 1.92 1sj7A1 ASP 600 H -0.17 0.74 -0.06 -0.55 8.40 8.37 1sj7A1 ASP 600 HA -0.07 -0.06 0.28 -0.75 4.63 4.03 1sj7A1 ASP 600 HB2 -0.05 0.04 0.11 -0.04 2.71 2.77 1sj7A1 ASP 600 HB3 -0.02 0.08 0.08 -0.04 2.70 2.79 1sj7A1 GLU 601 H -0.05 0.43 -0.45 -0.55 8.60 7.99 1sj7A1 GLU 601 HA -0.01 0.17 1.16 -0.75 4.29 4.85 1sj7A1 GLU 601 HB2 -0.01 -0.06 0.21 -0.04 2.09 2.19 1sj7A1 GLU 601 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.94 1sj7A1 GLU 601 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1sj7A1 GLU 601 HG3 -0.02 0.21 0.20 -0.04 2.34 2.68 1sj7A1 GLY 602 H -0.02 0.25 -0.05 -0.55 8.43 8.06 1sj7A1 GLY 602 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.86 1sj7A1 GLY 602 HA3 -0.01 -0.08 0.39 -0.51 4.01 3.80 1sj7A1 GLY 603 H -0.03 0.37 -0.78 -0.55 8.43 7.45 1sj7A1 GLY 603 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.78 1sj7A1 GLY 603 HA3 -0.03 -0.01 0.26 -0.51 4.01 3.72 1sj7A1 ASN 604 H -0.01 0.18 0.11 -0.55 8.53 8.26 1sj7A1 ASN 604 HA -0.02 0.14 0.62 -0.75 4.76 4.76 1sj7A1 ASN 604 HB2 0.01 0.13 0.04 -0.04 2.88 3.02 1sj7A1 ASN 604 HB3 0.01 -0.00 0.13 -0.04 2.79 2.89 1sj7A1 ASN 604 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 1sj7A1 ASN 604 HD22 0.03 0.04 0.01 -0.04 7.74 7.77 1sj7A1 GLY 605 H 0.01 0.16 0.12 -0.55 8.43 8.18 1sj7A1 GLY 605 HA2 0.04 0.18 0.73 -0.51 4.01 4.46 1sj7A1 GLY 605 HA3 0.05 0.13 0.34 -0.51 4.01 4.02 1sj7A1 ARG 606 H 0.17 0.04 0.02 -0.55 8.46 8.14 1sj7A1 ARG 606 HA 0.13 0.10 0.32 -0.75 4.34 4.13 1sj7A1 ARG 606 HB2 0.07 0.04 0.08 -0.04 1.90 2.05 1sj7A1 ARG 606 HB3 0.05 0.04 0.05 -0.04 1.80 1.90 1sj7A1 ARG 606 HG2 0.27 -0.09 0.10 -0.04 1.67 1.90 1sj7A1 ARG 606 HG3 0.11 0.02 0.08 -0.04 1.67 1.84 1sj7A1 ARG 606 HD2 0.09 0.01 0.04 -0.04 3.22 3.31 1sj7A1 ARG 606 HD3 0.04 0.00 0.03 -0.04 3.22 3.25 1sj7A1 PRO 607 HA 0.02 0.02 0.31 -0.51 4.44 4.28 1sj7A1 PRO 607 HB2 0.02 0.15 -0.01 -0.04 2.28 2.40 1sj7A1 PRO 607 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 1sj7A1 PRO 607 HG2 0.02 0.12 0.00 -0.04 2.03 2.13 1sj7A1 PRO 607 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 1sj7A1 PRO 607 HD2 0.06 0.16 -0.54 -0.04 3.68 3.32 1sj7A1 PRO 607 HD3 0.06 0.01 -0.01 -0.04 3.65 3.67 1sj7A1 LEU 608 H 0.04 0.16 -0.17 -0.55 8.37 7.85 1sj7A1 LEU 608 HA 0.02 0.10 0.49 -0.75 4.35 4.20 1sj7A1 LEU 608 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 1sj7A1 LEU 608 HB3 0.07 0.06 0.20 -0.04 1.64 1.94 1sj7A1 LEU 608 HG 0.03 -0.02 -0.17 -0.04 1.64 1.44 1sj7A1 LEU 608 HD13 -0.00 0.01 0.09 -0.04 0.93 0.98 1sj7A1 LEU 608 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1sj7A1 LEU 609 H 0.09 0.58 0.00 -0.55 8.37 8.49 1sj7A1 LEU 609 HA 0.03 -0.02 0.43 -0.75 4.35 4.03 1sj7A1 LEU 609 HB2 0.06 0.07 0.18 -0.04 1.64 1.91 1sj7A1 LEU 609 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 1sj7A1 LEU 609 HG -0.08 0.32 -0.13 -0.04 1.64 1.71 1sj7A1 LEU 609 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.84 1sj7A1 LEU 609 HD23 -0.15 -0.05 -0.25 -0.04 0.89 0.39 1sj7A1 GLN 610 H 0.02 0.66 -0.18 -0.55 8.47 8.43 1sj7A1 GLN 610 HA -0.00 0.02 0.29 -0.75 4.36 3.91 1sj7A1 GLN 610 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 1sj7A1 GLN 610 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.91 1sj7A1 GLN 610 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 1sj7A1 GLN 610 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1sj7A1 GLN 610 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.87 1sj7A1 GLN 610 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.60 1sj7A1 ALA 611 H 0.01 0.72 0.01 -0.55 8.40 8.60 1sj7A1 ALA 611 HA -0.00 -0.06 0.41 -0.75 4.34 3.93 1sj7A1 ALA 611 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1sj7A1 ALA 612 H 0.00 0.82 -0.03 -0.55 8.40 8.64 1sj7A1 ALA 612 HA -0.01 -0.06 0.49 -0.75 4.34 4.01 1sj7A1 ALA 612 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1sj7A1 LYS 613 H -0.00 0.60 -0.31 -0.55 8.42 8.15 1sj7A1 LYS 613 HA -0.01 -0.01 0.34 -0.75 4.32 3.89 1sj7A1 LYS 613 HB2 -0.01 0.23 0.27 -0.04 1.87 2.32 1sj7A1 LYS 613 HB3 -0.01 -0.09 -0.02 -0.04 1.79 1.63 1sj7A1 LYS 613 HG2 -0.01 0.02 0.03 -0.04 1.46 1.45 1sj7A1 LYS 613 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 1sj7A1 LYS 613 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 1sj7A1 LYS 613 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 1sj7A1 LYS 613 HE2 -0.02 0.13 -0.04 -0.04 2.99 3.02 1sj7A1 LYS 613 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 1sj7A1 GLY 614 H -0.00 0.80 0.05 -0.55 8.43 8.73 1sj7A1 GLY 614 HA2 -0.00 -0.06 0.43 -0.51 4.01 3.87 1sj7A1 GLY 614 HA3 -0.00 0.08 0.33 -0.51 4.01 3.91 1sj7A1 LEU 615 H -0.01 0.60 -0.22 -0.55 8.37 8.20 1sj7A1 LEU 615 HA -0.00 -0.06 0.34 -0.75 4.35 3.88 1sj7A1 LEU 615 HB2 -0.01 0.00 -0.07 -0.04 1.64 1.52 1sj7A1 LEU 615 HB3 -0.01 0.17 0.13 -0.04 1.64 1.89 1sj7A1 LEU 615 HG -0.01 0.02 -0.19 -0.04 1.64 1.42 1sj7A1 LEU 615 HD13 -0.00 -0.04 0.06 -0.04 0.93 0.90 1sj7A1 LEU 615 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 1sj7A1 ALA 616 H -0.01 0.71 -0.03 -0.55 8.40 8.53 1sj7A1 ALA 616 HA -0.00 -0.07 0.41 -0.75 4.34 3.92 1sj7A1 ALA 616 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1sj7A1 GLY 617 H -0.00 0.65 -0.21 -0.55 8.43 8.32 1sj7A1 GLY 617 HA2 -0.00 0.01 0.42 -0.51 4.01 3.92 1sj7A1 GLY 617 HA3 -0.00 0.06 0.28 -0.51 4.01 3.83 1sj7A1 ALA 618 H -0.00 0.53 -0.06 -0.55 8.40 8.32 1sj7A1 ALA 618 HA -0.00 -0.00 0.58 -0.75 4.34 4.16 1sj7A1 ALA 618 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1sj7A1 VAL 619 H -0.00 0.84 -0.01 -0.55 8.24 8.52 1sj7A1 VAL 619 HA 0.00 -0.07 0.41 -0.75 4.13 3.72 1sj7A1 VAL 619 HB -0.00 0.21 0.16 -0.04 2.12 2.45 1sj7A1 VAL 619 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 1sj7A1 VAL 619 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1sj7A1 SER 620 H -0.00 0.37 -0.47 -0.55 8.46 7.82 1sj7A1 SER 620 HA 0.00 -0.02 0.30 -0.75 4.49 4.02 1sj7A1 SER 620 HB2 -0.00 0.12 0.14 -0.04 3.95 4.17 1sj7A1 SER 620 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.80 1sj7A1 GLU 621 H 0.00 0.55 -0.05 -0.55 8.60 8.56 1sj7A1 GLU 621 HA 0.00 0.00 0.49 -0.75 4.29 4.02 1sj7A1 GLU 621 HB2 0.00 0.10 0.18 -0.04 2.09 2.33 1sj7A1 GLU 621 HB3 0.00 0.04 0.16 -0.04 1.99 2.16 1sj7A1 GLU 621 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 1sj7A1 GLU 621 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1sj7A1 LEU 622 H 0.00 0.59 -0.25 -0.55 8.37 8.16 1sj7A1 LEU 622 HA 0.00 -0.02 0.34 -0.75 4.35 3.91 1sj7A1 LEU 622 HB2 0.00 -0.02 -0.06 -0.04 1.64 1.53 1sj7A1 LEU 622 HB3 0.00 0.21 0.14 -0.04 1.64 1.95 1sj7A1 LEU 622 HG 0.00 -0.03 -0.20 -0.04 1.64 1.37 1sj7A1 LEU 622 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1sj7A1 LEU 622 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1sj7A1 LEU 623 H 0.00 0.60 -0.01 -0.55 8.37 8.42 1sj7A1 LEU 623 HA 0.01 -0.04 0.29 -0.75 4.35 3.85 1sj7A1 LEU 623 HB2 0.00 0.11 0.07 -0.04 1.64 1.79 1sj7A1 LEU 623 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.53 1sj7A1 LEU 623 HG 0.01 -0.01 -0.09 -0.04 1.64 1.51 1sj7A1 LEU 623 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1sj7A1 LEU 623 HD23 0.00 0.01 -0.07 -0.04 0.89 0.80 1sj7A1 ARG 624 H 0.00 0.42 -0.57 -0.55 8.46 7.76 1sj7A1 ARG 624 HA 0.01 -0.02 0.46 -0.75 4.34 4.04 1sj7A1 ARG 624 HB2 0.00 0.18 0.22 -0.04 1.90 2.26 1sj7A1 ARG 624 HB3 0.00 -0.01 0.15 -0.04 1.80 1.90 1sj7A1 ARG 624 HG2 0.00 -0.05 0.00 -0.04 1.67 1.59 1sj7A1 ARG 624 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1sj7A1 ARG 624 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1sj7A1 ARG 624 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1sj7A1 SER 625 H 0.01 0.59 0.05 -0.55 8.46 8.56 1sj7A1 SER 625 HA 0.01 -0.01 0.28 -0.75 4.49 4.01 1sj7A1 SER 625 HB2 0.01 -0.16 -0.01 -0.04 3.95 3.75 1sj7A1 SER 625 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 1sj7A1 ALA 626 H 0.01 0.39 -0.47 -0.55 8.40 7.78 1sj7A1 ALA 626 HA 0.02 0.08 0.43 -0.75 4.34 4.11 1sj7A1 ALA 626 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 1sj7A1 GLN 627 H 0.02 0.52 -0.46 -0.55 8.47 8.00 1sj7A1 GLN 627 HA 0.03 0.04 0.53 -0.75 4.36 4.21 1sj7A1 GLN 627 HB2 0.02 0.31 0.22 -0.04 2.15 2.65 1sj7A1 GLN 627 HB3 0.02 -0.04 0.15 -0.04 2.02 2.11 1sj7A1 GLN 627 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 1sj7A1 GLN 627 HG3 0.01 -0.17 0.03 -0.04 2.39 2.22 1sj7A1 GLN 627 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1sj7A1 GLN 627 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1sj7A1 PRO 628 HA 0.10 0.09 0.42 -0.51 4.44 4.53 1sj7A1 PRO 628 HB2 -0.03 0.00 0.02 -0.04 2.28 2.23 1sj7A1 PRO 628 HB3 -0.03 -0.07 0.16 -0.04 2.02 2.04 1sj7A1 PRO 628 HG2 -0.01 0.09 0.18 -0.04 2.03 2.24 1sj7A1 PRO 628 HG3 0.19 0.02 0.17 -0.04 2.03 2.37 1sj7A1 PRO 628 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 1sj7A1 PRO 628 HD3 0.08 0.36 0.29 -0.04 3.65 4.34 1sj7A1 ALA 629 H 0.01 -0.00 -0.70 -0.55 8.40 7.16 1sj7A1 ALA 629 HA 0.00 0.20 0.65 -0.75 4.34 4.44 1sj7A1 ALA 629 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1sj7A1 SER 630 H 0.02 0.80 -0.15 -0.55 8.46 8.58 1sj7A1 SER 630 HA 0.01 0.01 0.51 -0.75 4.49 4.26 1sj7A1 SER 630 HB2 0.02 0.18 0.14 -0.04 3.95 4.25 1sj7A1 SER 630 HB3 0.02 -0.13 0.09 -0.04 3.93 3.87 1sj7A1 ALA 631 H 0.01 0.13 0.16 -0.55 8.40 8.15 1sj7A1 ALA 631 HA 0.01 0.13 0.65 -0.75 4.34 4.37 1sj7A1 ALA 631 HB3 0.01 -0.00 0.16 -0.04 1.41 1.53 1sj7A1 GLU 632 H 0.01 0.30 -0.90 -0.55 8.60 7.46 1sj7A1 GLU 632 HA 0.01 0.04 0.13 -0.75 4.29 3.71 1sj7A1 GLU 632 HB2 0.01 0.16 0.15 -0.04 2.09 2.36 1sj7A1 GLU 632 HB3 0.01 -0.50 0.27 -0.04 1.99 1.73 1sj7A1 GLU 632 HG2 0.01 0.13 -0.10 -0.04 2.34 2.35 1sj7A1 GLU 632 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1sj7A1 PRO 633 HA 0.01 0.10 0.45 -0.51 4.44 4.48 1sj7A1 PRO 633 HB2 0.00 -0.10 -0.03 -0.04 2.28 2.11 1sj7A1 PRO 633 HB3 0.00 0.12 0.13 -0.04 2.02 2.24 1sj7A1 PRO 633 HG2 0.00 -0.12 0.10 -0.04 2.03 1.98 1sj7A1 PRO 633 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1sj7A1 PRO 633 HD2 0.00 0.09 0.41 -0.04 3.68 4.15 1sj7A1 PRO 633 HD3 0.00 0.21 0.13 -0.04 3.65 3.95 1sj7A1 ARG 634 H 0.00 0.21 0.15 -0.55 8.46 8.27 1sj7A1 ARG 634 HA 0.00 0.08 0.28 -0.75 4.34 3.96 1sj7A1 ARG 634 HB2 0.00 0.04 0.19 -0.04 1.90 2.09 1sj7A1 ARG 634 HB3 0.00 -0.01 0.12 -0.04 1.80 1.88 1sj7A1 ARG 634 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 1sj7A1 ARG 634 HG3 -0.00 -0.01 -0.12 -0.04 1.67 1.50 1sj7A1 ARG 634 HD2 -0.00 -0.08 0.10 -0.04 3.22 3.20 1sj7A1 ARG 634 HD3 -0.00 0.06 0.07 -0.04 3.22 3.31 1sj7A1 GLN 635 H 0.00 0.09 -0.25 -0.55 8.47 7.76 1sj7A1 GLN 635 HA 0.00 0.02 0.28 -0.75 4.36 3.90 1sj7A1 GLN 635 HB2 0.00 0.00 0.08 -0.04 2.15 2.20 1sj7A1 GLN 635 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1sj7A1 GLN 635 HG2 0.00 0.03 -0.06 -0.04 2.40 2.33 1sj7A1 GLN 635 HG3 0.00 0.02 -0.39 -0.04 2.39 1.99 1sj7A1 GLN 635 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1sj7A1 GLN 635 HE22 0.00 0.02 -0.03 -0.04 7.69 7.65 1sj7A1 ASN 636 H 0.00 0.74 -0.15 -0.55 8.53 8.58 1sj7A1 ASN 636 HA 0.00 0.02 0.39 -0.75 4.76 4.42 1sj7A1 ASN 636 HB2 0.00 0.01 0.04 -0.04 2.88 2.89 1sj7A1 ASN 636 HB3 0.00 0.05 -0.01 -0.04 2.79 2.79 1sj7A1 ASN 636 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.89 1sj7A1 ASN 636 HD22 0.01 0.01 -0.13 -0.04 7.74 7.59 1sj7A1 LEU 637 H 0.00 0.20 -0.14 -0.55 8.37 7.88 1sj7A1 LEU 637 HA 0.00 0.03 0.35 -0.75 4.35 3.98 1sj7A1 LEU 637 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 1sj7A1 LEU 637 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1sj7A1 LEU 637 HG 0.00 -0.02 -0.07 -0.04 1.64 1.51 1sj7A1 LEU 637 HD13 0.00 0.06 -0.19 -0.04 0.93 0.77 1sj7A1 LEU 637 HD23 -0.00 -0.03 -0.29 -0.04 0.89 0.53 1sj7A1 LEU 638 H 0.00 0.41 -0.19 -0.55 8.37 8.04 1sj7A1 LEU 638 HA -0.00 -0.01 0.43 -0.75 4.35 4.02 1sj7A1 LEU 638 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 1sj7A1 LEU 638 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.56 1sj7A1 LEU 638 HG -0.00 -0.01 0.00 -0.04 1.64 1.59 1sj7A1 LEU 638 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1sj7A1 LEU 638 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 1sj7A1 GLN 639 H 0.00 0.62 -0.11 -0.55 8.47 8.43 1sj7A1 GLN 639 HA 0.00 -0.00 0.37 -0.75 4.36 3.98 1sj7A1 GLN 639 HB2 0.00 0.02 0.12 -0.04 2.15 2.24 1sj7A1 GLN 639 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1sj7A1 GLN 639 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 1sj7A1 GLN 639 HG3 0.00 -0.03 0.05 -0.04 2.39 2.37 1sj7A1 GLN 639 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1sj7A1 GLN 639 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1sj7A1 ALA 640 H 0.00 0.38 -0.43 -0.55 8.40 7.81 1sj7A1 ALA 640 HA 0.00 0.03 0.41 -0.75 4.34 4.03 1sj7A1 ALA 640 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1sj7A1 ALA 641 H 0.00 0.65 0.10 -0.55 8.40 8.60 1sj7A1 ALA 641 HA 0.00 -0.04 0.51 -0.75 4.34 4.05 1sj7A1 ALA 641 HB3 -0.00 0.02 0.10 -0.04 1.41 1.50 1sj7A1 GLY 642 H 0.00 0.76 -0.19 -0.55 8.43 8.46 1sj7A1 GLY 642 HA2 0.00 -0.06 0.39 -0.51 4.01 3.84 1sj7A1 GLY 642 HA3 0.00 0.03 0.29 -0.51 4.01 3.83 1sj7A1 ASN 643 H 0.00 0.47 -0.24 -0.55 8.53 8.22 1sj7A1 ASN 643 HA 0.00 0.01 0.72 -0.75 4.76 4.74 1sj7A1 ASN 643 HB2 0.00 0.09 0.21 -0.04 2.88 3.13 1sj7A1 ASN 643 HB3 0.00 -0.07 0.07 -0.04 2.79 2.75 1sj7A1 ASN 643 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 1sj7A1 ASN 643 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 1sj7A1 VAL 644 H 0.00 0.55 0.01 -0.55 8.24 8.26 1sj7A1 VAL 644 HA -0.00 -0.00 0.41 -0.75 4.13 3.79 1sj7A1 VAL 644 HB 0.00 0.14 0.22 -0.04 2.12 2.45 1sj7A1 VAL 644 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1sj7A1 VAL 644 HG23 0.00 0.04 -0.04 -0.04 0.95 0.91 1sj7A1 GLY 645 H 0.00 0.43 -0.13 -0.55 8.43 8.19 1sj7A1 GLY 645 HA2 0.00 -0.04 0.22 -0.51 4.01 3.69 1sj7A1 GLY 645 HA3 0.00 0.07 0.29 -0.51 4.01 3.87 1sj7A1 GLN 646 H 0.00 0.43 -0.27 -0.55 8.47 8.09 1sj7A1 GLN 646 HA 0.00 -0.02 0.44 -0.75 4.36 4.02 1sj7A1 GLN 646 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 1sj7A1 GLN 646 HB3 0.00 0.10 0.24 -0.04 2.02 2.33 1sj7A1 GLN 646 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 1sj7A1 GLN 646 HG3 0.00 -0.00 -0.17 -0.04 2.39 2.18 1sj7A1 GLN 646 HE21 0.00 -0.01 0.02 -0.04 6.97 6.93 1sj7A1 GLN 646 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1sj7A1 ALA 647 H 0.00 0.87 0.04 -0.55 8.40 8.77 1sj7A1 ALA 647 HA -0.00 -0.01 0.45 -0.75 4.34 4.03 1sj7A1 ALA 647 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 1sj7A1 SER 648 H -0.00 0.88 0.04 -0.55 8.46 8.83 1sj7A1 SER 648 HA -0.01 -0.02 0.31 -0.75 4.49 4.01 1sj7A1 SER 648 HB2 0.00 -0.04 -0.11 -0.04 3.95 3.75 1sj7A1 SER 648 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 1sj7A1 GLY 649 H 0.00 0.61 -0.25 -0.55 8.43 8.25 1sj7A1 GLY 649 HA2 0.01 -0.03 0.45 -0.51 4.01 3.93 1sj7A1 GLY 649 HA3 0.01 0.07 0.35 -0.51 4.01 3.92 1sj7A1 GLU 650 H 0.00 0.65 0.03 -0.55 8.60 8.73 1sj7A1 GLU 650 HA 0.00 -0.04 0.27 -0.75 4.29 3.78 1sj7A1 GLU 650 HB2 -0.00 0.10 0.14 -0.04 2.09 2.29 1sj7A1 GLU 650 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 1sj7A1 GLU 650 HG2 0.00 -0.07 0.04 -0.04 2.34 2.28 1sj7A1 GLU 650 HG3 0.00 0.12 0.11 -0.04 2.34 2.53 1sj7A1 LEU 651 H -0.01 0.57 -0.45 -0.55 8.37 7.94 1sj7A1 LEU 651 HA -0.01 -0.03 0.29 -0.75 4.35 3.84 1sj7A1 LEU 651 HB2 -0.02 0.00 -0.07 -0.04 1.64 1.52 1sj7A1 LEU 651 HB3 -0.03 0.16 0.12 -0.04 1.64 1.84 1sj7A1 LEU 651 HG -0.03 -0.05 -0.07 -0.04 1.64 1.45 1sj7A1 LEU 651 HD13 -0.09 -0.02 -0.35 -0.04 0.93 0.43 1sj7A1 LEU 651 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.75 1sj7A1 LEU 652 H -0.02 0.63 -0.11 -0.55 8.37 8.32 1sj7A1 LEU 652 HA -0.13 0.02 0.37 -0.75 4.35 3.86 1sj7A1 LEU 652 HB2 0.00 0.20 0.23 -0.04 1.64 2.03 1sj7A1 LEU 652 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 1sj7A1 LEU 652 HG -0.04 -0.06 0.05 -0.04 1.64 1.55 1sj7A1 LEU 652 HD13 -0.17 0.01 -0.02 -0.04 0.93 0.70 1sj7A1 LEU 652 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1sj7A1 GLN 653 H 0.00 0.39 -0.24 -0.55 8.47 8.07 1sj7A1 GLN 653 HA 0.02 0.02 0.49 -0.75 4.36 4.13 1sj7A1 GLN 653 HB2 0.01 0.20 0.09 -0.04 2.15 2.41 1sj7A1 GLN 653 HB3 0.01 -0.06 0.17 -0.04 2.02 2.10 1sj7A1 GLN 653 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1sj7A1 GLN 653 HG3 0.01 0.05 -0.00 -0.04 2.39 2.41 1sj7A1 GLN 653 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1sj7A1 GLN 653 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1sj7A1 GLN 654 H -0.02 0.12 -1.58 -0.55 8.47 6.44 1sj7A1 GLN 654 HA -0.02 0.11 0.17 -0.75 4.36 3.87 1sj7A1 GLN 654 HB2 0.01 0.04 -0.14 -0.04 2.15 2.02 1sj7A1 GLN 654 HB3 0.00 -0.07 0.11 -0.04 2.02 2.02 1sj7A1 GLN 654 HG2 0.00 -0.07 0.02 -0.04 2.40 2.31 1sj7A1 GLN 654 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.38 1sj7A1 GLN 654 HE21 0.07 -0.02 0.08 -0.04 6.97 7.05 1sj7A1 GLN 654 HE22 0.02 -0.12 -0.29 -0.04 7.69 7.26