============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 2 1.000 14.233 -2.514 -8.090 -99.200 -91.000 PHE 34 1.000 1.138 -22.353 4.701 -99.200 -91.000 PHE 35 1.000 1.324 -19.420 -1.020 -99.200 -91.000 HIS 37 0.900 9.212 -22.375 6.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9yA12 GLU 523 HA 0.06 -0.09 0.21 -0.75 4.29 3.72 2k9yA12 GLU 523 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 2k9yA12 GLU 523 HB3 0.01 0.00 -0.09 -0.04 1.99 1.87 2k9yA12 GLU 523 HG2 0.02 -0.00 0.03 -0.04 2.34 2.34 2k9yA12 GLU 523 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 2k9yA12 PHE 524 H 0.20 0.10 0.10 -0.55 8.34 8.18 2k9yA12 PHE 524 HA 0.00 0.14 0.84 -0.75 4.62 4.86 2k9yA12 PHE 524 HB2 0.00 -0.03 0.12 -0.04 3.15 3.20 2k9yA12 PHE 524 HB3 0.00 0.03 -0.03 -0.04 3.06 3.02 2k9yA12 PHE 524 HD2 0.00 0.05 -0.00 -0.04 7.28 7.28 2k9yA12 PHE 524 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 2k9yA12 PHE 524 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2k9yA12 GLN 525 H 0.04 0.15 0.15 -0.55 8.47 8.27 2k9yA12 GLN 525 HA 0.07 0.22 0.84 -0.75 4.36 4.74 2k9yA12 GLN 525 HB2 0.00 0.01 -0.05 -0.04 2.15 2.07 2k9yA12 GLN 525 HB3 0.02 -0.10 0.09 -0.04 2.02 2.00 2k9yA12 GLN 525 HG2 0.02 0.05 -0.75 -0.04 2.40 1.67 2k9yA12 GLN 525 HG3 -0.02 0.05 -0.16 -0.04 2.39 2.22 2k9yA12 GLN 525 HE21 -0.01 0.05 -0.11 -0.04 6.97 6.86 2k9yA12 GLN 525 HE22 0.01 -0.03 -0.11 -0.04 7.69 7.52 2k9yA12 THR 526 H 0.04 0.20 0.06 -0.55 8.28 8.02 2k9yA12 THR 526 HA 0.06 0.18 0.87 -0.75 4.39 4.74 2k9yA12 THR 526 HB 0.03 -0.01 -0.01 -0.04 4.32 4.28 2k9yA12 THR 526 HG23 0.05 0.06 -0.17 -0.04 1.22 1.11 2k9yA12 LEU 527 H 0.03 0.24 -0.03 -0.55 8.37 8.07 2k9yA12 LEU 527 HA 0.01 0.17 0.89 -0.75 4.35 4.67 2k9yA12 LEU 527 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 2k9yA12 LEU 527 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 2k9yA12 LEU 527 HG 0.02 0.01 0.15 -0.04 1.64 1.79 2k9yA12 LEU 527 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2k9yA12 LEU 527 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 2k9yA12 SER 528 H 0.01 0.22 -0.19 -0.55 8.46 7.96 2k9yA12 SER 528 HA 0.01 0.26 0.92 -0.75 4.49 4.93 2k9yA12 SER 528 HB2 0.01 -0.04 0.05 -0.04 3.95 3.94 2k9yA12 SER 528 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2k9yA12 PRO 529 HA 0.01 -0.01 0.40 -0.51 4.44 4.33 2k9yA12 PRO 529 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.19 2k9yA12 PRO 529 HB3 0.00 0.02 0.02 -0.04 2.02 2.03 2k9yA12 PRO 529 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 2k9yA12 PRO 529 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 2k9yA12 PRO 529 HD2 0.01 0.16 0.17 -0.04 3.68 3.98 2k9yA12 PRO 529 HD3 0.01 0.11 -0.29 -0.04 3.65 3.44 2k9yA12 GLU 530 H 0.00 0.14 0.10 -0.55 8.60 8.30 2k9yA12 GLU 530 HA 0.00 0.14 0.89 -0.75 4.29 4.56 2k9yA12 GLU 530 HB2 0.00 -0.07 0.17 -0.04 2.09 2.15 2k9yA12 GLU 530 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 2k9yA12 GLU 530 HG2 0.01 0.08 -0.78 -0.04 2.34 1.61 2k9yA12 GLU 530 HG3 0.01 0.06 -0.09 -0.04 2.34 2.27 2k9yA12 GLY 531 H 0.00 0.14 0.00 -0.55 8.43 8.03 2k9yA12 GLY 531 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 2k9yA12 GLY 531 HA3 0.00 0.03 0.30 -0.51 4.01 3.84 2k9yA12 SER 532 H 0.00 0.07 0.10 -0.55 8.46 8.09 2k9yA12 SER 532 HA 0.00 -0.04 0.38 -0.75 4.49 4.07 2k9yA12 SER 532 HB2 0.00 0.20 -0.08 -0.04 3.95 4.03 2k9yA12 SER 532 HB3 0.00 -0.01 0.12 -0.04 3.93 4.01 2k9yA12 GLY 533 H 0.00 0.08 -0.07 -0.55 8.43 7.90 2k9yA12 GLY 533 HA2 0.00 0.09 0.53 -0.51 4.01 4.12 2k9yA12 GLY 533 HA3 0.00 0.16 0.37 -0.51 4.01 4.03 2k9yA12 ASN 534 H 0.00 0.26 0.14 -0.55 8.53 8.38 2k9yA12 ASN 534 HA 0.00 0.10 0.42 -0.75 4.76 4.53 2k9yA12 ASN 534 HB2 0.00 -0.00 0.13 -0.04 2.88 2.97 2k9yA12 ASN 534 HB3 0.00 0.08 0.06 -0.04 2.79 2.89 2k9yA12 ASN 534 HD21 0.00 0.01 0.07 -0.04 7.03 7.07 2k9yA12 ASN 534 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 2k9yA12 LEU 535 H 0.00 0.06 -0.22 -0.55 8.37 7.66 2k9yA12 LEU 535 HA 0.00 0.21 0.72 -0.75 4.35 4.52 2k9yA12 LEU 535 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 2k9yA12 LEU 535 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 2k9yA12 LEU 535 HG 0.00 0.06 0.01 -0.04 1.64 1.67 2k9yA12 LEU 535 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 2k9yA12 LEU 535 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2k9yA12 ALA 536 H 0.00 0.00 -0.33 -0.55 8.40 7.53 2k9yA12 ALA 536 HA 0.00 0.07 0.46 -0.75 4.34 4.13 2k9yA12 ALA 536 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2k9yA12 VAL 537 H 0.00 0.42 -0.24 -0.55 8.24 7.87 2k9yA12 VAL 537 HA 0.00 0.02 0.32 -0.75 4.13 3.71 2k9yA12 VAL 537 HB 0.00 0.11 -0.02 -0.04 2.12 2.17 2k9yA12 VAL 537 HG13 0.00 -0.00 0.01 -0.04 0.97 0.94 2k9yA12 VAL 537 HG23 0.00 0.04 0.04 -0.04 0.95 1.00 2k9yA12 ILE 538 H 0.00 0.27 -0.79 -0.55 8.25 7.18 2k9yA12 ILE 538 HA 0.00 0.04 0.40 -0.75 4.18 3.88 2k9yA12 ILE 538 HB 0.00 0.04 0.19 -0.04 1.89 2.08 2k9yA12 ILE 538 HG12 0.00 -0.03 0.06 -0.04 1.49 1.49 2k9yA12 ILE 538 HG13 0.00 -0.02 0.10 -0.04 1.21 1.25 2k9yA12 ILE 538 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2k9yA12 ILE 538 HD13 0.00 -0.03 0.10 -0.04 0.88 0.92 2k9yA12 GLY 539 H 0.00 0.29 0.02 -0.55 8.43 8.20 2k9yA12 GLY 539 HA2 0.01 -0.00 0.43 -0.51 4.01 3.94 2k9yA12 GLY 539 HA3 0.01 0.11 0.34 -0.51 4.01 3.95 2k9yA12 GLY 540 H 0.00 0.40 -0.22 -0.55 8.43 8.06 2k9yA12 GLY 540 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2k9yA12 GLY 540 HA3 0.00 0.04 0.25 -0.51 4.01 3.79 2k9yA12 VAL 541 H 0.00 0.49 -0.19 -0.55 8.24 7.99 2k9yA12 VAL 541 HA 0.00 0.06 0.53 -0.75 4.13 3.97 2k9yA12 VAL 541 HB 0.00 0.04 0.18 -0.04 2.12 2.30 2k9yA12 VAL 541 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2k9yA12 VAL 541 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 2k9yA12 ALA 542 H 0.00 0.67 0.13 -0.55 8.40 8.65 2k9yA12 ALA 542 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2k9yA12 ALA 542 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2k9yA12 VAL 543 H 0.01 0.53 0.03 -0.55 8.24 8.25 2k9yA12 VAL 543 HA 0.01 -0.02 0.43 -0.75 4.13 3.79 2k9yA12 VAL 543 HB 0.01 0.17 0.13 -0.04 2.12 2.38 2k9yA12 VAL 543 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 2k9yA12 VAL 543 HG23 0.01 -0.06 0.10 -0.04 0.95 0.96 2k9yA12 GLY 544 H 0.00 0.41 -0.29 -0.55 8.43 8.01 2k9yA12 GLY 544 HA2 0.00 -0.05 0.38 -0.51 4.01 3.83 2k9yA12 GLY 544 HA3 0.00 0.14 0.37 -0.51 4.01 4.01 2k9yA12 VAL 545 H 0.00 0.59 -0.36 -0.55 8.24 7.92 2k9yA12 VAL 545 HA -0.00 -0.01 0.47 -0.75 4.13 3.84 2k9yA12 VAL 545 HB 0.00 0.19 0.18 -0.04 2.12 2.44 2k9yA12 VAL 545 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 2k9yA12 VAL 545 HG23 -0.00 -0.04 -0.00 -0.04 0.95 0.86 2k9yA12 VAL 546 H 0.00 0.48 -0.04 -0.55 8.24 8.13 2k9yA12 VAL 546 HA 0.01 0.00 0.42 -0.75 4.13 3.81 2k9yA12 VAL 546 HB 0.01 0.08 0.19 -0.04 2.12 2.36 2k9yA12 VAL 546 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2k9yA12 VAL 546 HG23 0.01 -0.03 0.07 -0.04 0.95 0.96 2k9yA12 LEU 547 H 0.00 0.51 -0.07 -0.55 8.37 8.27 2k9yA12 LEU 547 HA 0.00 0.02 0.39 -0.75 4.35 4.00 2k9yA12 LEU 547 HB2 -0.00 0.12 0.11 -0.04 1.64 1.83 2k9yA12 LEU 547 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2k9yA12 LEU 547 HG 0.00 0.08 0.04 -0.04 1.64 1.72 2k9yA12 LEU 547 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 2k9yA12 LEU 547 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2k9yA12 LEU 548 H -0.00 0.46 -0.20 -0.55 8.37 8.08 2k9yA12 LEU 548 HA -0.00 -0.01 0.39 -0.75 4.35 3.98 2k9yA12 LEU 548 HB2 -0.00 0.14 0.18 -0.04 1.64 1.91 2k9yA12 LEU 548 HB3 -0.00 0.10 0.11 -0.04 1.64 1.80 2k9yA12 LEU 548 HG -0.00 -0.01 0.01 -0.04 1.64 1.59 2k9yA12 LEU 548 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.73 2k9yA12 LEU 548 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 2k9yA12 LEU 549 H -0.00 0.56 -0.25 -0.55 8.37 8.13 2k9yA12 LEU 549 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 2k9yA12 LEU 549 HB2 0.00 0.14 0.18 -0.04 1.64 1.92 2k9yA12 LEU 549 HB3 0.01 0.11 0.14 -0.04 1.64 1.86 2k9yA12 LEU 549 HG -0.00 -0.04 0.08 -0.04 1.64 1.64 2k9yA12 LEU 549 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2k9yA12 LEU 549 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2k9yA12 VAL 550 H 0.01 0.47 -0.22 -0.55 8.24 7.95 2k9yA12 VAL 550 HA 0.03 -0.01 0.45 -0.75 4.13 3.85 2k9yA12 VAL 550 HB 0.01 0.15 0.22 -0.04 2.12 2.45 2k9yA12 VAL 550 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2k9yA12 VAL 550 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 2k9yA12 LEU 551 H 0.00 0.49 0.02 -0.55 8.37 8.34 2k9yA12 LEU 551 HA -0.00 0.00 0.31 -0.75 4.35 3.91 2k9yA12 LEU 551 HB2 -0.00 0.11 0.13 -0.04 1.64 1.83 2k9yA12 LEU 551 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 2k9yA12 LEU 551 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 2k9yA12 LEU 551 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 2k9yA12 LEU 551 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2k9yA12 ALA 552 H -0.01 0.33 -0.70 -0.55 8.40 7.48 2k9yA12 ALA 552 HA -0.02 0.03 0.43 -0.75 4.34 4.03 2k9yA12 ALA 552 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 2k9yA12 GLY 553 H -0.05 0.49 0.17 -0.55 8.43 8.50 2k9yA12 GLY 553 HA2 -0.35 0.01 0.43 -0.51 4.01 3.59 2k9yA12 GLY 553 HA3 -0.11 0.06 0.39 -0.51 4.01 3.84 2k9yA12 VAL 554 H 0.05 0.56 0.02 -0.55 8.24 8.32 2k9yA12 VAL 554 HA 0.35 0.00 0.40 -0.75 4.13 4.13 2k9yA12 VAL 554 HB 0.04 0.10 -0.07 -0.04 2.12 2.16 2k9yA12 VAL 554 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 2k9yA12 VAL 554 HG23 0.12 -0.02 0.05 -0.04 0.95 1.05 2k9yA12 GLY 555 H -0.02 0.30 -0.64 -0.55 8.43 7.53 2k9yA12 GLY 555 HA2 -0.09 -0.03 0.47 -0.51 4.01 3.85 2k9yA12 GLY 555 HA3 -0.03 0.24 0.42 -0.51 4.01 4.13 2k9yA12 PHE 556 H -0.03 0.45 -0.27 -0.55 8.34 7.93 2k9yA12 PHE 556 HA -0.05 0.09 0.77 -0.75 4.62 4.68 2k9yA12 PHE 556 HB2 -0.13 -0.00 0.08 -0.04 3.15 3.05 2k9yA12 PHE 556 HB3 -0.39 0.13 0.18 -0.04 3.06 2.94 2k9yA12 PHE 556 HD2 -0.22 0.05 -0.10 -0.04 7.28 6.97 2k9yA12 PHE 556 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2k9yA12 PHE 556 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 2k9yA12 PHE 557 H -0.08 0.49 0.01 -0.55 8.34 8.21 2k9yA12 PHE 557 HA -0.02 0.03 0.46 -0.75 4.62 4.34 2k9yA12 PHE 557 HB2 0.01 0.07 0.14 -0.04 3.15 3.34 2k9yA12 PHE 557 HB3 0.01 -0.02 0.10 -0.04 3.06 3.10 2k9yA12 PHE 557 HD2 0.09 -0.02 -0.11 -0.04 7.28 7.19 2k9yA12 PHE 557 HE2 0.09 -0.04 -0.05 -0.04 7.38 7.33 2k9yA12 PHE 557 HZ 0.05 -0.04 -0.01 -0.04 7.32 7.28 2k9yA12 ILE 558 H -0.08 0.11 -0.69 -0.55 8.25 7.04 2k9yA12 ILE 558 HA -0.03 0.18 0.73 -0.75 4.18 4.31 2k9yA12 ILE 558 HB -0.07 0.03 0.01 -0.04 1.89 1.82 2k9yA12 ILE 558 HG12 -0.10 -0.03 -0.07 -0.04 1.49 1.25 2k9yA12 ILE 558 HG13 -0.04 0.01 0.08 -0.04 1.21 1.22 2k9yA12 ILE 558 HG23 -0.43 -0.02 -0.04 -0.04 0.93 0.40 2k9yA12 ILE 558 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 2k9yA12 HIS 559 H -0.19 0.08 -0.24 -0.55 8.41 7.51 2k9yA12 HIS 559 HA -0.09 0.12 0.72 -0.75 4.63 4.62 2k9yA12 HIS 559 HB2 -0.19 0.06 0.19 -0.04 3.26 3.28 2k9yA12 HIS 559 HB3 -0.13 -0.09 0.07 -0.04 3.20 3.01 2k9yA12 HIS 559 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 2k9yA12 HIS 559 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2k9yA12 ARG 560 H -0.36 0.39 -0.04 -0.55 8.46 7.89 2k9yA12 ARG 560 HA -0.35 -0.09 0.49 -0.75 4.34 3.63 2k9yA12 ARG 560 HB2 -0.22 -0.09 0.04 -0.04 1.90 1.59 2k9yA12 ARG 560 HB3 -1.25 0.11 0.13 -0.04 1.80 0.75 2k9yA12 ARG 560 HG2 0.10 -0.09 0.06 -0.04 1.67 1.69 2k9yA12 ARG 560 HG3 -0.08 0.12 -0.02 -0.04 1.67 1.65 2k9yA12 ARG 560 HD2 0.00 -0.03 -0.35 -0.04 3.22 2.79 2k9yA12 ARG 560 HD3 0.12 -0.08 -0.05 -0.04 3.22 3.16 2k9yA12 ARG 561 H -0.07 0.05 0.20 -0.55 8.46 8.08 2k9yA12 ARG 561 HA -0.02 -0.08 0.33 -0.75 4.34 3.82 2k9yA12 ARG 561 HB2 -0.01 0.29 -0.12 -0.04 1.90 2.02 2k9yA12 ARG 561 HB3 -0.00 -0.03 0.19 -0.04 1.80 1.91 2k9yA12 ARG 561 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.51 2k9yA12 ARG 561 HG3 0.02 0.01 -0.10 -0.04 1.67 1.56 2k9yA12 ARG 561 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 2k9yA12 ARG 561 HD3 0.02 -0.04 0.03 -0.04 3.22 3.18 2k9yA12 ARG 562 H -0.04 0.11 -0.32 -0.55 8.46 7.66 2k9yA12 ARG 562 HA -0.00 0.04 0.20 -0.75 4.34 3.83 2k9yA12 ARG 562 HB2 -0.01 -0.15 0.15 -0.04 1.90 1.85 2k9yA12 ARG 562 HB3 -0.02 -0.08 -0.05 -0.04 1.80 1.61 2k9yA12 ARG 562 HG2 -0.01 0.52 -0.18 -0.04 1.67 1.97 2k9yA12 ARG 562 HG3 -0.01 -0.12 -0.05 -0.04 1.67 1.46 2k9yA12 ARG 562 HD2 -0.01 -0.16 -0.36 -0.04 3.22 2.65 2k9yA12 ARG 562 HD3 -0.01 0.16 -0.30 -0.04 3.22 3.04 2k9yA12 LYS 563 H 0.00 -0.04 0.07 -0.55 8.42 7.90 2k9yA12 LYS 563 HA 0.00 0.23 0.39 -0.75 4.32 4.19 2k9yA12 LYS 563 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 2k9yA12 LYS 563 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 2k9yA12 LYS 563 HG2 0.00 -0.00 0.09 -0.04 1.46 1.51 2k9yA12 LYS 563 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2k9yA12 LYS 563 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2k9yA12 LYS 563 HD3 0.01 0.00 0.07 -0.04 1.68 1.72 2k9yA12 LYS 563 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 2k9yA12 LYS 563 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99