============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 62.016 23.318 28.717 -99.200 -91.000 PHE 22 1.000 88.161 26.848 44.227 -99.200 -91.000 HIS 33 0.900 81.614 19.564 31.704 -99.200 -91.000 TYR 37 0.840 78.441 16.704 32.587 -99.200 -91.000 PHE 49 1.000 87.514 8.976 38.011 -99.200 -91.000 TRP 50 1.040 89.381 12.853 40.402 -99.200 -91.000 TRP6 50 1.020 87.470 13.813 39.385 -99.200 -91.000 TYR 61 0.840 84.637 14.720 25.266 -99.200 -91.000 HIS 62 0.900 89.585 17.959 19.891 -99.200 -91.000 TYR 76 0.840 90.050 21.596 42.902 -99.200 -91.000 TYR 81 0.840 85.373 17.688 43.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2blfB1 ALA 501 HA 0.01 -0.07 0.19 -0.75 4.34 3.72 2blfB1 ALA 501 HB3 0.01 -0.02 0.03 -0.04 1.41 1.38 2blfB1 PRO 502 HA 0.01 0.07 0.63 -0.51 4.44 4.64 2blfB1 PRO 502 HB2 0.01 0.17 0.02 -0.04 2.28 2.45 2blfB1 PRO 502 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2blfB1 PRO 502 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2blfB1 PRO 502 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 2blfB1 PRO 502 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 2blfB1 PRO 502 HD3 0.01 0.09 0.12 -0.04 3.65 3.83 2blfB1 LEU 503 H 0.02 0.07 0.18 -0.55 8.37 8.10 2blfB1 LEU 503 HA 0.03 0.16 0.81 -0.75 4.35 4.59 2blfB1 LEU 503 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 2blfB1 LEU 503 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 2blfB1 LEU 503 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 2blfB1 LEU 503 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2blfB1 LEU 503 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2blfB1 THR 504 H 0.05 0.22 0.17 -0.55 8.28 8.17 2blfB1 THR 504 HA 0.06 0.19 0.84 -0.75 4.39 4.73 2blfB1 THR 504 HB 0.04 -0.01 0.04 -0.04 4.32 4.35 2blfB1 THR 504 HG23 0.02 0.03 -0.28 -0.04 1.22 0.95 2blfB1 TYR 505 H 0.13 0.27 0.16 -0.55 8.29 8.30 2blfB1 TYR 505 HA 0.00 0.14 0.82 -0.75 4.56 4.77 2blfB1 TYR 505 HB2 0.00 0.01 -0.18 -0.04 3.06 2.86 2blfB1 TYR 505 HB3 0.01 -0.00 0.01 -0.04 2.98 2.95 2blfB1 TYR 505 HD2 0.01 0.01 -0.09 -0.04 7.15 7.03 2blfB1 TYR 505 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2blfB1 GLU 506 H -0.51 0.20 0.10 -0.55 8.60 7.84 2blfB1 GLU 506 HA -0.07 0.15 0.89 -0.75 4.29 4.50 2blfB1 GLU 506 HB2 -0.10 -0.03 -0.03 -0.04 2.09 1.89 2blfB1 GLU 506 HB3 -0.19 -0.02 0.11 -0.04 1.99 1.85 2blfB1 GLU 506 HG2 -0.07 -0.05 -0.07 -0.04 2.34 2.11 2blfB1 GLU 506 HG3 -0.08 0.21 -0.28 -0.04 2.34 2.15 2blfB1 LEU 507 H -0.02 0.14 0.13 -0.55 8.37 8.07 2blfB1 LEU 507 HA -0.03 0.12 0.64 -0.75 4.35 4.32 2blfB1 LEU 507 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 2blfB1 LEU 507 HB3 0.04 0.07 0.09 -0.04 1.64 1.79 2blfB1 LEU 507 HG 0.10 -0.02 -0.01 -0.04 1.64 1.67 2blfB1 LEU 507 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 2blfB1 LEU 507 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.96 2blfB1 PRO 508 HA -0.02 0.06 0.56 -0.51 4.44 4.53 2blfB1 PRO 508 HB2 0.00 0.12 0.02 -0.04 2.28 2.38 2blfB1 PRO 508 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2blfB1 PRO 508 HG2 0.02 0.02 0.02 -0.04 2.03 2.04 2blfB1 PRO 508 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2blfB1 PRO 508 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 2blfB1 PRO 508 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 2blfB1 ASP 509 H -0.00 0.06 0.12 -0.55 8.40 8.04 2blfB1 ASP 509 HA 0.01 0.06 0.46 -0.75 4.63 4.40 2blfB1 ASP 509 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 2blfB1 ASP 509 HB3 0.01 0.09 0.01 -0.04 2.70 2.78 2blfB1 GLU 510 H 0.02 0.13 0.18 -0.55 8.60 8.38 2blfB1 GLU 510 HA 0.03 0.05 0.65 -0.75 4.29 4.26 2blfB1 GLU 510 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 2blfB1 GLU 510 HB3 0.03 0.03 0.15 -0.04 1.99 2.16 2blfB1 GLU 510 HG2 0.04 0.00 -0.11 -0.04 2.34 2.24 2blfB1 GLU 510 HG3 0.05 -0.08 0.11 -0.04 2.34 2.38 2blfB1 THR 511 H 0.03 0.05 0.19 -0.55 8.28 8.00 2blfB1 THR 511 HA 0.03 0.28 0.90 -0.75 4.39 4.85 2blfB1 THR 511 HB 0.03 0.00 0.09 -0.04 4.32 4.40 2blfB1 THR 511 HG23 0.02 0.03 -0.27 -0.04 1.22 0.96 2blfB1 ALA 512 H 0.05 -0.05 0.11 -0.55 8.40 7.97 2blfB1 ALA 512 HA 0.06 0.11 0.31 -0.75 4.34 4.06 2blfB1 ALA 512 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 2blfB1 GLN 513 H 0.09 0.24 0.20 -0.55 8.47 8.45 2blfB1 GLN 513 HA 0.10 0.11 0.84 -0.75 4.36 4.65 2blfB1 GLN 513 HB2 0.09 -0.00 -0.01 -0.04 2.15 2.19 2blfB1 GLN 513 HB3 0.12 0.05 0.03 -0.04 2.02 2.18 2blfB1 GLN 513 HG2 0.06 0.00 -0.13 -0.04 2.40 2.30 2blfB1 GLN 513 HG3 0.06 0.19 -0.41 -0.04 2.39 2.19 2blfB1 GLN 513 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 2blfB1 GLN 513 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 2blfB1 LEU 514 H 0.18 0.11 0.09 -0.55 8.37 8.20 2blfB1 LEU 514 HA 0.32 0.07 0.52 -0.75 4.35 4.50 2blfB1 LEU 514 HB2 0.37 -0.01 0.00 -0.04 1.64 1.96 2blfB1 LEU 514 HB3 0.55 0.09 -0.03 -0.04 1.64 2.20 2blfB1 LEU 514 HG 0.15 -0.07 -0.04 -0.04 1.64 1.63 2blfB1 LEU 514 HD13 0.08 0.01 -0.17 -0.04 0.93 0.81 2blfB1 LEU 514 HD23 0.20 0.02 -0.05 -0.04 0.89 1.02 2blfB1 LYS 515 H 0.37 0.10 0.10 -0.55 8.42 8.43 2blfB1 LYS 515 HA 0.00 0.12 0.54 -0.75 4.32 4.23 2blfB1 LYS 515 HB2 -0.30 -0.07 0.11 -0.04 1.87 1.57 2blfB1 LYS 515 HB3 -0.20 0.12 -0.01 -0.04 1.79 1.66 2blfB1 LYS 515 HG2 -0.11 0.01 0.05 -0.04 1.46 1.37 2blfB1 LYS 515 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 2blfB1 LYS 515 HD2 -1.23 -0.04 -0.02 -0.04 1.69 0.35 2blfB1 LYS 515 HD3 -0.51 0.07 0.02 -0.04 1.68 1.21 2blfB1 LYS 515 HE2 -0.14 -0.05 0.04 -0.04 2.99 2.80 2blfB1 LYS 515 HE3 -0.10 -0.01 0.04 -0.04 2.99 2.88 2blfB1 PRO 516 HA -2.24 -0.01 0.43 -0.51 4.44 2.11 2blfB1 PRO 516 HB2 -0.28 -0.00 -0.01 -0.04 2.28 1.95 2blfB1 PRO 516 HB3 -0.44 -0.00 0.06 -0.04 2.02 1.60 2blfB1 PRO 516 HG2 -0.09 0.01 0.07 -0.04 2.03 1.98 2blfB1 PRO 516 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 2blfB1 PRO 516 HD2 -0.11 0.06 0.21 -0.04 3.68 3.79 2blfB1 PRO 516 HD3 -0.02 0.28 0.30 -0.04 3.65 4.17 2blfB1 ALA 517 H -1.00 0.25 0.23 -0.55 8.40 7.34 2blfB1 ALA 517 HA -0.14 0.16 0.42 -0.75 4.34 4.03 2blfB1 ALA 517 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 2blfB1 PRO 518 HA 0.01 0.13 0.54 -0.51 4.44 4.61 2blfB1 PRO 518 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 2blfB1 PRO 518 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2blfB1 PRO 518 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2blfB1 PRO 518 HG3 -0.01 0.07 0.06 -0.04 2.03 2.10 2blfB1 PRO 518 HD2 -0.02 0.12 0.22 -0.04 3.68 3.95 2blfB1 PRO 518 HD3 -0.05 0.17 0.14 -0.04 3.65 3.87 2blfB1 GLN 519 H 0.05 0.07 -0.22 -0.55 8.47 7.82 2blfB1 GLN 519 HA 0.04 0.14 0.46 -0.75 4.36 4.25 2blfB1 GLN 519 HB2 0.17 -0.00 0.04 -0.04 2.15 2.31 2blfB1 GLN 519 HB3 0.10 -0.08 0.02 -0.04 2.02 2.01 2blfB1 GLN 519 HG2 0.07 0.04 -0.02 -0.04 2.40 2.45 2blfB1 GLN 519 HG3 0.05 0.04 0.02 -0.04 2.39 2.45 2blfB1 GLN 519 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 2blfB1 GLN 519 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2blfB1 PRO 520 HA 0.01 0.14 0.32 -0.51 4.44 4.40 2blfB1 PRO 520 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 2blfB1 PRO 520 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 2blfB1 PRO 520 HG2 0.03 -0.03 0.06 -0.04 2.03 2.04 2blfB1 PRO 520 HG3 0.02 0.09 0.08 -0.04 2.03 2.17 2blfB1 PRO 520 HD2 0.04 0.07 0.21 -0.04 3.68 3.97 2blfB1 PRO 520 HD3 0.03 0.22 0.24 -0.04 3.65 4.10 2blfB1 GLY 521 H 0.04 0.16 -0.26 -0.55 8.43 7.83 2blfB1 GLY 521 HA2 -0.01 -0.03 0.22 -0.51 4.01 3.68 2blfB1 GLY 521 HA3 0.08 0.30 0.02 -0.51 4.01 3.89 2blfB1 PHE 522 H -0.10 0.49 -0.44 -0.55 8.34 7.74 2blfB1 PHE 522 HA -1.45 0.07 0.44 -0.75 4.62 2.93 2blfB1 PHE 522 HB2 -0.48 -0.01 0.08 -0.04 3.15 2.70 2blfB1 PHE 522 HB3 -0.24 0.18 0.13 -0.04 3.06 3.09 2blfB1 PHE 522 HD2 -0.22 0.05 -0.04 -0.04 7.28 7.03 2blfB1 PHE 522 HE2 -0.00 0.01 -0.23 -0.04 7.38 7.11 2blfB1 PHE 522 HZ -0.01 0.05 -0.09 -0.04 7.32 7.23 2blfB1 GLU 523 H -0.14 0.26 -0.07 -0.55 8.60 8.10 2blfB1 GLU 523 HA -0.51 0.07 0.42 -0.75 4.29 3.51 2blfB1 GLU 523 HB2 -0.10 0.10 0.14 -0.04 2.09 2.19 2blfB1 GLU 523 HB3 -0.14 0.00 0.00 -0.04 1.99 1.81 2blfB1 GLU 523 HG2 -0.06 0.01 0.02 -0.04 2.34 2.28 2blfB1 GLU 523 HG3 -0.19 0.01 0.02 -0.04 2.34 2.14 2blfB1 ALA 524 H -0.14 0.35 -0.21 -0.55 8.40 7.86 2blfB1 ALA 524 HA -0.08 0.05 0.33 -0.75 4.34 3.89 2blfB1 ALA 524 HB3 -0.04 0.00 0.03 -0.04 1.41 1.37 2blfB1 ALA 525 H -0.17 0.59 -0.26 -0.55 8.40 8.01 2blfB1 ALA 525 HA -0.02 -0.02 0.43 -0.75 4.34 3.98 2blfB1 ALA 525 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2blfB1 GLN 526 H -0.31 0.57 -0.11 -0.55 8.47 8.07 2blfB1 GLN 526 HA -0.12 -0.02 0.42 -0.75 4.36 3.87 2blfB1 GLN 526 HB2 -0.34 0.14 0.17 -0.04 2.15 2.07 2blfB1 GLN 526 HB3 -0.21 -0.02 -0.01 -0.04 2.02 1.74 2blfB1 GLN 526 HG2 -0.27 -0.08 0.03 -0.04 2.40 2.04 2blfB1 GLN 526 HG3 -0.85 0.18 0.02 -0.04 2.39 1.70 2blfB1 GLN 526 HE21 -0.07 -0.00 -0.03 -0.04 6.97 6.82 2blfB1 GLN 526 HE22 -0.08 -0.03 -0.01 -0.04 7.69 7.52 2blfB1 ASN 527 H -0.13 0.42 -0.34 -0.55 8.53 7.92 2blfB1 ASN 527 HA -0.07 0.09 0.46 -0.75 4.76 4.49 2blfB1 ASN 527 HB2 -0.08 0.03 0.08 -0.04 2.88 2.87 2blfB1 ASN 527 HB3 -0.06 -0.04 0.09 -0.04 2.79 2.74 2blfB1 ASN 527 HD21 -0.09 -0.07 -0.05 -0.04 7.03 6.79 2blfB1 ASN 527 HD22 -0.08 -0.07 -0.09 -0.04 7.74 7.46 2blfB1 ASN 528 H -0.06 0.20 -0.30 -0.55 8.53 7.82 2blfB1 ASN 528 HA -0.04 0.23 1.01 -0.75 4.76 5.20 2blfB1 ASN 528 HB2 -0.02 0.06 0.04 -0.04 2.88 2.91 2blfB1 ASN 528 HB3 -0.02 -0.06 -0.06 -0.04 2.79 2.62 2blfB1 ASN 528 HD21 -0.03 -0.11 -0.07 -0.04 7.03 6.78 2blfB1 ASN 528 HD22 -0.04 0.48 0.05 -0.04 7.74 8.19 2blfB1 CYS 529 H -0.04 0.70 0.17 -0.55 8.50 8.78 2blfB1 CYS 529 HA -0.08 0.14 0.47 -0.75 4.58 4.35 2blfB1 CYS 529 HB2 0.02 0.11 0.10 -0.04 2.97 3.16 2blfB1 CYS 529 HB3 0.04 -0.03 0.13 -0.04 2.97 3.07 2blfB1 ALA 530 H -0.07 0.18 -0.26 -0.55 8.40 7.70 2blfB1 ALA 530 HA -0.10 0.40 0.91 -0.75 4.34 4.80 2blfB1 ALA 530 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 2blfB1 ALA 531 H -0.12 0.20 -0.21 -0.55 8.40 7.72 2blfB1 ALA 531 HA -0.06 0.09 0.32 -0.75 4.34 3.94 2blfB1 ALA 531 HB3 -0.06 0.03 0.04 -0.04 1.41 1.37 2blfB1 CYS 532 H -0.26 -0.00 -0.20 -0.55 8.50 7.50 2blfB1 CYS 532 HA -0.07 0.22 0.93 -0.75 4.58 4.91 2blfB1 CYS 532 HB2 -0.24 -0.03 -0.00 -0.04 2.97 2.65 2blfB1 CYS 532 HB3 -0.09 -0.01 -0.02 -0.04 2.97 2.81 2blfB1 HIS 533 H -0.43 0.13 -0.06 -0.55 8.41 7.50 2blfB1 HIS 533 HA 0.00 0.13 0.65 -0.75 4.63 4.66 2blfB1 HIS 533 HB2 -0.09 -0.06 0.11 -0.04 3.26 3.18 2blfB1 HIS 533 HB3 -0.25 0.08 -0.10 -0.04 3.20 2.89 2blfB1 HIS 533 HD2 -0.37 0.02 -0.12 -0.04 6.97 6.46 2blfB1 HIS 533 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 2blfB1 SER 534 H 0.27 0.10 0.14 -0.55 8.46 8.41 2blfB1 SER 534 HA 0.13 0.18 0.58 -0.75 4.49 4.62 2blfB1 SER 534 HB2 0.13 -0.16 0.12 -0.04 3.95 4.00 2blfB1 SER 534 HB3 0.11 0.10 0.14 -0.04 3.93 4.25 2blfB1 VAL 535 H 0.13 0.21 0.11 -0.55 8.24 8.14 2blfB1 VAL 535 HA 0.23 0.23 0.48 -0.75 4.13 4.32 2blfB1 VAL 535 HB 0.12 -0.02 0.01 -0.04 2.12 2.19 2blfB1 VAL 535 HG13 0.07 0.06 -0.11 -0.04 0.97 0.95 2blfB1 VAL 535 HG23 0.11 0.01 -0.36 -0.04 0.95 0.67 2blfB1 ASP 536 H 0.14 0.06 -0.26 -0.55 8.40 7.79 2blfB1 ASP 536 HA 0.08 0.09 0.55 -0.75 4.63 4.60 2blfB1 ASP 536 HB2 -0.00 0.09 -0.02 -0.04 2.71 2.74 2blfB1 ASP 536 HB3 0.05 0.01 0.07 -0.04 2.70 2.78 2blfB1 TYR 537 H 0.28 0.28 -0.34 -0.55 8.29 7.97 2blfB1 TYR 537 HA -0.01 0.07 0.41 -0.75 4.56 4.28 2blfB1 TYR 537 HB2 -0.07 0.11 0.04 -0.04 3.06 3.11 2blfB1 TYR 537 HB3 -0.13 0.02 -0.14 -0.04 2.98 2.69 2blfB1 TYR 537 HD2 -0.10 0.09 0.01 -0.04 7.15 7.11 2blfB1 TYR 537 HE2 -0.07 -0.03 0.01 -0.04 6.85 6.71 2blfB1 ILE 538 H 0.20 0.19 -0.32 -0.55 8.25 7.77 2blfB1 ILE 538 HA 0.29 0.09 0.58 -0.75 4.18 4.38 2blfB1 ILE 538 HB 0.00 0.14 0.15 -0.04 1.89 2.14 2blfB1 ILE 538 HG12 0.21 -0.02 -0.01 -0.04 1.49 1.62 2blfB1 ILE 538 HG13 0.23 -0.04 -0.05 -0.04 1.21 1.31 2blfB1 ILE 538 HG23 -0.65 -0.01 -0.14 -0.04 0.93 0.08 2blfB1 ILE 538 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.93 2blfB1 ASN 539 H 0.07 0.35 0.03 -0.55 8.53 8.43 2blfB1 ASN 539 HA 0.14 0.03 0.22 -0.75 4.76 4.39 2blfB1 ASN 539 HB2 0.10 -0.06 0.11 -0.04 2.88 2.99 2blfB1 ASN 539 HB3 0.15 0.01 0.03 -0.04 2.79 2.95 2blfB1 ASN 539 HD21 0.15 0.30 -0.11 -0.04 7.03 7.33 2blfB1 ASN 539 HD22 0.11 -0.11 -0.05 -0.04 7.74 7.65 2blfB1 THR 540 H 0.08 0.28 -0.51 -0.55 8.28 7.59 2blfB1 THR 540 HA 0.08 0.14 0.66 -0.75 4.39 4.51 2blfB1 THR 540 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 2blfB1 THR 540 HG23 0.02 -0.04 -0.05 -0.04 1.22 1.11 2blfB1 GLN 541 H 0.17 0.31 -0.27 -0.55 8.47 8.14 2blfB1 GLN 541 HA 0.07 -0.02 0.45 -0.75 4.36 4.10 2blfB1 GLN 541 HB2 0.42 0.08 0.07 -0.04 2.15 2.68 2blfB1 GLN 541 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 2blfB1 GLN 541 HG2 0.26 0.23 0.22 -0.04 2.40 3.06 2blfB1 GLN 541 HG3 0.11 -0.14 0.06 -0.04 2.39 2.38 2blfB1 GLN 541 HE21 0.07 -0.11 -0.01 -0.04 6.97 6.88 2blfB1 GLN 541 HE22 0.12 0.43 0.09 -0.04 7.69 8.29 2blfB1 PRO 542 HA -0.03 0.10 0.42 -0.51 4.44 4.43 2blfB1 PRO 542 HB2 -0.30 -0.04 0.01 -0.04 2.28 1.91 2blfB1 PRO 542 HB3 -0.11 0.02 0.10 -0.04 2.02 1.99 2blfB1 PRO 542 HG2 -0.18 -0.02 0.08 -0.04 2.03 1.87 2blfB1 PRO 542 HG3 -0.07 0.04 0.11 -0.04 2.03 2.07 2blfB1 PRO 542 HD2 -0.26 0.03 0.18 -0.04 3.68 3.58 2blfB1 PRO 542 HD3 -0.02 0.10 0.23 -0.04 3.65 3.91 2blfB1 PRO 543 HA 0.13 0.32 0.56 -0.51 4.44 4.94 2blfB1 PRO 543 HB2 0.03 -0.03 0.00 -0.04 2.28 2.25 2blfB1 PRO 543 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 2blfB1 PRO 543 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 2blfB1 PRO 543 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2blfB1 PRO 543 HD2 -0.03 0.02 0.20 -0.04 3.68 3.83 2blfB1 PRO 543 HD3 0.01 0.18 0.20 -0.04 3.65 4.01 2blfB1 GLY 544 H 0.11 0.53 0.15 -0.55 8.43 8.68 2blfB1 GLY 544 HA2 0.08 -0.02 0.33 -0.51 4.01 3.89 2blfB1 GLY 544 HA3 0.03 0.03 0.38 -0.51 4.01 3.94 2blfB1 LYS 545 H 0.10 0.20 -0.23 -0.55 8.42 7.94 2blfB1 LYS 545 HA -0.14 0.13 0.32 -0.75 4.32 3.88 2blfB1 LYS 545 HB2 -0.49 0.05 0.02 -0.04 1.87 1.41 2blfB1 LYS 545 HB3 -0.64 -0.14 -0.07 -0.04 1.79 0.89 2blfB1 LYS 545 HG2 -0.53 0.18 -0.23 -0.04 1.46 0.85 2blfB1 LYS 545 HG3 -1.85 -0.04 -0.03 -0.04 1.46 -0.50 2blfB1 LYS 545 HD2 -0.33 -0.10 0.06 -0.04 1.69 1.28 2blfB1 LYS 545 HD3 -0.25 0.09 -0.07 -0.04 1.68 1.40 2blfB1 LYS 545 HE2 -0.31 0.03 -0.02 -0.04 2.99 2.66 2blfB1 LYS 545 HE3 -0.48 -0.03 -0.00 -0.04 2.99 2.43 2blfB1 GLY 546 H 0.28 0.08 -0.14 -0.55 8.43 8.10 2blfB1 GLY 546 HA2 0.16 0.13 0.26 -0.51 4.01 4.05 2blfB1 GLY 546 HA3 0.11 0.15 0.49 -0.51 4.01 4.25 2blfB1 GLN 547 H 0.12 0.20 0.16 -0.55 8.47 8.41 2blfB1 GLN 547 HA 0.22 0.09 0.22 -0.75 4.36 4.13 2blfB1 GLN 547 HB2 0.10 0.06 0.12 -0.04 2.15 2.38 2blfB1 GLN 547 HB3 0.09 -0.01 0.11 -0.04 2.02 2.17 2blfB1 GLN 547 HG2 0.07 0.04 -0.03 -0.04 2.40 2.43 2blfB1 GLN 547 HG3 0.09 -0.03 -0.17 -0.04 2.39 2.24 2blfB1 GLN 547 HE21 0.10 0.01 -0.30 -0.04 6.97 6.73 2blfB1 GLN 547 HE22 0.10 -0.05 -0.08 -0.04 7.69 7.62 2blfB1 ALA 548 H 0.10 0.15 0.00 -0.55 8.40 8.10 2blfB1 ALA 548 HA 0.06 0.06 0.43 -0.75 4.34 4.13 2blfB1 ALA 548 HB3 0.05 0.04 0.06 -0.04 1.41 1.51 2blfB1 PHE 549 H 0.17 0.19 -0.38 -0.55 8.34 7.77 2blfB1 PHE 549 HA -0.15 0.06 0.36 -0.75 4.62 4.14 2blfB1 PHE 549 HB2 -0.17 0.06 -0.01 -0.04 3.15 2.98 2blfB1 PHE 549 HB3 -0.28 0.10 -0.12 -0.04 3.06 2.72 2blfB1 PHE 549 HD2 -1.22 -0.02 -0.12 -0.04 7.28 5.88 2blfB1 PHE 549 HE2 -1.11 0.02 -0.03 -0.04 7.38 6.22 2blfB1 PHE 549 HZ -0.40 0.03 0.01 -0.04 7.32 6.91 2blfB1 TRP 550 H 0.30 0.39 -0.15 -0.55 7.97 7.97 2blfB1 TRP 550 HA -0.07 0.06 0.41 -0.75 4.62 4.27 2blfB1 TRP 550 HB2 0.10 0.08 0.11 -0.04 3.23 3.48 2blfB1 TRP 550 HB3 0.07 -0.03 0.06 -0.04 3.23 3.28 2blfB1 TRP 550 HD1 0.16 0.08 -0.05 -0.04 7.22 7.37 2blfB1 TRP 550 HE1 0.11 -0.04 -0.03 -0.04 10.20 10.21 2blfB1 TRP 550 HE3 0.02 -0.10 0.02 -0.04 7.59 7.49 2blfB1 TRP 550 HZ2 0.08 0.18 -0.04 -0.04 7.44 7.62 2blfB1 TRP 550 HZ3 0.01 -0.03 -0.01 -0.04 7.13 7.06 2blfB1 TRP 550 HH2 -0.02 0.18 0.08 -0.04 7.19 7.38 2blfB1 ASP 551 H 0.17 0.70 -0.02 -0.55 8.40 8.71 2blfB1 ASP 551 HA 0.09 -0.02 0.49 -0.75 4.63 4.44 2blfB1 ASP 551 HB2 0.05 0.11 0.15 -0.04 2.71 2.98 2blfB1 ASP 551 HB3 0.03 -0.04 -0.03 -0.04 2.70 2.62 2blfB1 ALA 552 H -0.06 0.51 -0.28 -0.55 8.40 8.02 2blfB1 ALA 552 HA -0.07 -0.02 0.42 -0.75 4.34 3.93 2blfB1 ALA 552 HB3 -0.15 0.04 0.11 -0.04 1.41 1.37 2blfB1 GLU 553 H -0.26 0.46 -0.09 -0.55 8.60 8.17 2blfB1 GLU 553 HA -0.18 0.03 0.47 -0.75 4.29 3.86 2blfB1 GLU 553 HB2 0.01 0.07 0.19 -0.04 2.09 2.32 2blfB1 GLU 553 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 2blfB1 GLU 553 HG2 -1.11 0.16 0.05 -0.04 2.34 1.40 2blfB1 GLU 553 HG3 -0.87 -0.00 -0.01 -0.04 2.34 1.41 2blfB1 VAL 554 H 0.07 0.59 -0.07 -0.55 8.24 8.28 2blfB1 VAL 554 HA 0.08 0.02 0.38 -0.75 4.13 3.85 2blfB1 VAL 554 HB 0.07 0.10 0.18 -0.04 2.12 2.43 2blfB1 VAL 554 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 2blfB1 VAL 554 HG23 0.16 0.02 0.02 -0.04 0.95 1.11 2blfB1 GLN 555 H -0.00 0.59 -0.13 -0.55 8.47 8.38 2blfB1 GLN 555 HA -0.01 -0.01 0.41 -0.75 4.36 3.99 2blfB1 GLN 555 HB2 -0.04 0.11 0.16 -0.04 2.15 2.33 2blfB1 GLN 555 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.92 2blfB1 GLN 555 HG2 0.01 0.18 0.08 -0.04 2.40 2.62 2blfB1 GLN 555 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.28 2blfB1 GLN 555 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 2blfB1 GLN 555 HE22 0.02 0.01 -0.07 -0.04 7.69 7.62 2blfB1 LYS 556 H -0.07 0.60 -0.19 -0.55 8.42 8.21 2blfB1 LYS 556 HA -0.16 -0.03 0.48 -0.75 4.32 3.86 2blfB1 LYS 556 HB2 -0.13 0.06 0.16 -0.04 1.87 1.92 2blfB1 LYS 556 HB3 -0.09 0.17 0.21 -0.04 1.79 2.05 2blfB1 LYS 556 HG2 -0.27 -0.01 -0.19 -0.04 1.46 0.95 2blfB1 LYS 556 HG3 -0.29 -0.06 0.04 -0.04 1.46 1.12 2blfB1 LYS 556 HD2 -0.12 -0.02 -0.00 -0.04 1.69 1.51 2blfB1 LYS 556 HD3 -0.09 0.03 0.00 -0.04 1.68 1.59 2blfB1 LYS 556 HE2 0.13 0.01 -0.05 -0.04 2.99 3.03 2blfB1 LYS 556 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.81 2blfB1 MET 557 H -0.00 0.57 -0.11 -0.55 8.47 8.37 2blfB1 MET 557 HA 0.17 0.00 0.40 -0.75 4.52 4.33 2blfB1 MET 557 HB2 0.05 0.15 0.14 -0.04 2.15 2.45 2blfB1 MET 557 HB3 0.08 -0.05 0.02 -0.04 2.03 2.04 2blfB1 MET 557 HG2 0.08 0.36 0.09 -0.04 2.63 3.13 2blfB1 MET 557 HG3 0.12 -0.06 -0.02 -0.04 2.56 2.56 2blfB1 MET 557 HE3 0.13 -0.02 -0.03 -0.04 2.10 2.13 2blfB1 ILE 558 H -0.02 0.41 -0.23 -0.55 8.25 7.86 2blfB1 ILE 558 HA 0.00 0.13 0.55 -0.75 4.18 4.12 2blfB1 ILE 558 HB -0.01 0.02 0.19 -0.04 1.89 2.05 2blfB1 ILE 558 HG12 0.01 0.03 0.03 -0.04 1.49 1.53 2blfB1 ILE 558 HG13 0.02 0.04 0.03 -0.04 1.21 1.26 2blfB1 ILE 558 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2blfB1 ILE 558 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.74 2blfB1 LYS 559 H -0.09 0.75 0.14 -0.55 8.42 8.67 2blfB1 LYS 559 HA -0.06 0.09 0.46 -0.75 4.32 4.06 2blfB1 LYS 559 HB2 -0.10 0.02 0.10 -0.04 1.87 1.85 2blfB1 LYS 559 HB3 -0.07 -0.04 0.04 -0.04 1.79 1.68 2blfB1 LYS 559 HG2 -0.04 0.04 0.11 -0.04 1.46 1.53 2blfB1 LYS 559 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.34 2blfB1 LYS 559 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2blfB1 LYS 559 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.67 2blfB1 LYS 559 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2blfB1 LYS 559 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2blfB1 VAL 560 H -0.27 0.52 0.09 -0.55 8.24 8.02 2blfB1 VAL 560 HA -0.33 0.12 0.70 -0.75 4.13 3.87 2blfB1 VAL 560 HB -0.70 0.14 0.15 -0.04 2.12 1.67 2blfB1 VAL 560 HG13 -0.51 -0.01 -0.07 -0.04 0.97 0.33 2blfB1 VAL 560 HG23 -0.23 -0.03 0.02 -0.04 0.95 0.67 2blfB1 TYR 561 H -0.30 0.30 0.02 -0.55 8.29 7.75 2blfB1 TYR 561 HA -0.16 0.17 0.79 -0.75 4.56 4.61 2blfB1 TYR 561 HB2 -0.06 0.06 0.15 -0.04 3.06 3.17 2blfB1 TYR 561 HB3 -0.03 -0.03 0.13 -0.04 2.98 3.01 2blfB1 TYR 561 HD2 -0.04 0.04 -0.08 -0.04 7.15 7.03 2blfB1 TYR 561 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.69 2blfB1 HIS 562 H -0.29 0.09 -0.41 -0.55 8.41 7.25 2blfB1 HIS 562 HA 0.02 0.25 0.30 -0.75 4.63 4.44 2blfB1 HIS 562 HB2 0.04 0.12 -0.04 -0.04 3.26 3.34 2blfB1 HIS 562 HB3 0.02 -0.09 0.10 -0.04 3.20 3.18 2blfB1 HIS 562 HD2 0.06 -0.01 -0.20 -0.04 6.97 6.78 2blfB1 HIS 562 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.66 2blfB1 ALA 563 H 0.05 0.53 -0.04 -0.55 8.40 8.39 2blfB1 ALA 563 HA 0.03 0.10 0.47 -0.75 4.34 4.19 2blfB1 ALA 563 HB3 0.03 -0.04 -0.14 -0.04 1.41 1.22 2blfB1 PRO 564 HA 0.02 0.11 0.47 -0.51 4.44 4.53 2blfB1 PRO 564 HB2 0.01 -0.06 0.20 -0.04 2.28 2.38 2blfB1 PRO 564 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 2blfB1 PRO 564 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.12 2blfB1 PRO 564 HG3 0.00 0.03 0.13 -0.04 2.03 2.15 2blfB1 PRO 564 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 2blfB1 PRO 564 HD3 0.02 0.25 0.27 -0.04 3.65 4.15 2blfB1 VAL 565 H 0.02 0.54 0.06 -0.55 8.24 8.31 2blfB1 VAL 565 HA 0.00 0.12 0.85 -0.75 4.13 4.35 2blfB1 VAL 565 HB 0.01 0.04 -0.03 -0.04 2.12 2.11 2blfB1 VAL 565 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 2blfB1 VAL 565 HG23 0.00 0.00 -0.32 -0.04 0.95 0.60 2blfB1 ASP 566 H 0.00 0.09 0.11 -0.55 8.40 8.06 2blfB1 ASP 566 HA 0.01 0.23 0.45 -0.75 4.63 4.56 2blfB1 ASP 566 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 2blfB1 ASP 566 HB3 0.00 0.14 0.08 -0.04 2.70 2.88 2blfB1 GLU 567 H 0.01 0.18 0.17 -0.55 8.60 8.41 2blfB1 GLU 567 HA 0.01 0.16 0.25 -0.75 4.29 3.96 2blfB1 GLU 567 HB2 0.01 0.08 0.14 -0.04 2.09 2.27 2blfB1 GLU 567 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 2blfB1 GLU 567 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.13 2blfB1 GLU 567 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2blfB1 ALA 568 H 0.01 0.10 -0.02 -0.55 8.40 7.95 2blfB1 ALA 568 HA 0.02 0.12 0.50 -0.75 4.34 4.22 2blfB1 ALA 568 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 2blfB1 ASP 569 H 0.01 0.08 -0.26 -0.55 8.40 7.67 2blfB1 ASP 569 HA 0.01 0.03 0.42 -0.75 4.63 4.34 2blfB1 ASP 569 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 2blfB1 ASP 569 HB3 0.00 0.07 -0.08 -0.04 2.70 2.65 2blfB1 ALA 570 H 0.02 0.56 -0.25 -0.55 8.40 8.18 2blfB1 ALA 570 HA 0.04 0.03 0.34 -0.75 4.34 4.00 2blfB1 ALA 570 HB3 0.03 0.06 0.00 -0.04 1.41 1.45 2blfB1 LYS 571 H 0.03 0.48 -0.21 -0.55 8.42 8.17 2blfB1 LYS 571 HA 0.05 0.04 0.47 -0.75 4.32 4.12 2blfB1 LYS 571 HB2 0.03 0.01 0.09 -0.04 1.87 1.97 2blfB1 LYS 571 HB3 0.03 0.11 0.17 -0.04 1.79 2.06 2blfB1 LYS 571 HG2 0.04 -0.01 -0.32 -0.04 1.46 1.13 2blfB1 LYS 571 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.41 2blfB1 LYS 571 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 2blfB1 LYS 571 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 2blfB1 LYS 571 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2blfB1 LYS 571 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 2blfB1 ALA 572 H 0.04 0.57 -0.07 -0.55 8.40 8.39 2blfB1 ALA 572 HA 0.05 0.01 0.39 -0.75 4.34 4.03 2blfB1 ALA 572 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 2blfB1 ILE 573 H 0.06 0.64 -0.25 -0.55 8.25 8.15 2blfB1 ILE 573 HA 0.15 0.04 0.36 -0.75 4.18 3.97 2blfB1 ILE 573 HB 0.07 0.11 0.12 -0.04 1.89 2.15 2blfB1 ILE 573 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.33 2blfB1 ILE 573 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 2blfB1 ILE 573 HG23 0.11 -0.00 -0.14 -0.04 0.93 0.85 2blfB1 ILE 573 HD13 0.01 0.01 -0.27 -0.04 0.88 0.60 2blfB1 ALA 574 H 0.09 0.62 -0.04 -0.55 8.40 8.52 2blfB1 ALA 574 HA 0.14 0.02 0.33 -0.75 4.34 4.08 2blfB1 ALA 574 HB3 0.12 0.01 0.03 -0.04 1.41 1.53 2blfB1 ASP 575 H 0.09 0.63 -0.27 -0.55 8.40 8.30 2blfB1 ASP 575 HA 0.07 -0.01 0.41 -0.75 4.63 4.34 2blfB1 ASP 575 HB2 0.08 0.08 0.14 -0.04 2.71 2.96 2blfB1 ASP 575 HB3 0.06 -0.06 -0.01 -0.04 2.70 2.65 2blfB1 TYR 576 H 0.18 0.61 -0.11 -0.55 8.29 8.41 2blfB1 TYR 576 HA -0.00 -0.01 0.45 -0.75 4.56 4.24 2blfB1 TYR 576 HB2 0.04 -0.21 -0.05 -0.04 3.06 2.80 2blfB1 TYR 576 HB3 0.02 0.19 0.09 -0.04 2.98 3.25 2blfB1 TYR 576 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.05 2blfB1 TYR 576 HE2 0.04 0.07 -0.10 -0.04 6.85 6.82 2blfB1 LEU 577 H -0.11 0.65 -0.13 -0.55 8.37 8.23 2blfB1 LEU 577 HA -0.72 0.04 0.35 -0.75 4.35 3.26 2blfB1 LEU 577 HB2 -0.41 0.05 0.12 -0.04 1.64 1.37 2blfB1 LEU 577 HB3 -1.90 -0.02 0.00 -0.04 1.64 -0.31 2blfB1 LEU 577 HG -0.05 0.13 0.02 -0.04 1.64 1.69 2blfB1 LEU 577 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2blfB1 LEU 577 HD23 -0.55 -0.00 -0.04 -0.04 0.89 0.26 2blfB1 ALA 578 H -0.13 0.57 -0.16 -0.55 8.40 8.13 2blfB1 ALA 578 HA 0.11 -0.02 0.28 -0.75 4.34 3.96 2blfB1 ALA 578 HB3 0.16 -0.01 -0.04 -0.04 1.41 1.48 2blfB1 LYS 579 H -0.09 0.43 -0.30 -0.55 8.42 7.91 2blfB1 LYS 579 HA -0.02 0.05 0.59 -0.75 4.32 4.18 2blfB1 LYS 579 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 2blfB1 LYS 579 HB3 -0.05 0.06 0.10 -0.04 1.79 1.85 2blfB1 LYS 579 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.36 2blfB1 LYS 579 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 2blfB1 LYS 579 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2blfB1 LYS 579 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 2blfB1 LYS 579 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2blfB1 LYS 579 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 2blfB1 THR 580 H -0.29 0.32 -0.21 -0.55 8.28 7.54 2blfB1 THR 580 HA -0.23 0.13 0.61 -0.75 4.39 4.14 2blfB1 THR 580 HB -0.71 -0.00 0.04 -0.04 4.32 3.61 2blfB1 THR 580 HG23 -0.48 0.02 -0.07 -0.04 1.22 0.64 2blfB1 TYR 581 H -0.18 0.58 0.01 -0.55 8.29 8.15 2blfB1 TYR 581 HA -0.07 0.23 0.70 -0.75 4.56 4.66 2blfB1 TYR 581 HB2 -0.52 0.09 0.10 -0.04 3.06 2.69 2blfB1 TYR 581 HB3 0.11 0.07 0.04 -0.04 2.98 3.16 2blfB1 TYR 581 HD2 -0.34 0.06 -0.00 -0.04 7.15 6.83 2blfB1 TYR 581 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.65