============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 -23.864 1.060 3.464 -99.200 -91.000 TRP 24 1.040 -2.782 -4.369 -0.321 -99.200 -91.000 TRP6 24 1.020 -1.209 -3.392 -1.783 -99.200 -91.000 TYR 36 0.840 -6.552 -2.452 -2.484 -99.200 -91.000 TYR 39 0.840 -1.535 7.712 2.070 -99.200 -91.000 TYR 64 0.840 13.134 4.093 1.516 -99.200 -91.000 PHE 66 1.000 7.569 1.861 1.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k85A22 HIS 557 HA 0.00 -0.02 0.15 -0.75 4.63 4.01 1k85A22 HIS 557 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 1k85A22 HIS 557 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 1k85A22 HIS 557 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 1k85A22 HIS 557 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.63 1k85A22 MET 558 H -0.46 0.22 0.00 -0.55 8.47 7.68 1k85A22 MET 558 HA -0.20 0.17 0.83 -0.75 4.52 4.56 1k85A22 MET 558 HB2 -0.86 -0.02 -0.00 -0.04 2.15 1.22 1k85A22 MET 558 HB3 -0.25 0.11 0.08 -0.04 2.03 1.94 1k85A22 MET 558 HG2 -0.11 -0.04 0.09 -0.04 2.63 2.53 1k85A22 MET 558 HG3 -0.13 0.06 0.10 -0.04 2.56 2.54 1k85A22 MET 558 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.07 1k85A22 ALA 559 H -0.10 0.04 0.08 -0.55 8.40 7.88 1k85A22 ALA 559 HA -0.05 0.01 0.24 -0.75 4.34 3.79 1k85A22 ALA 559 HB3 -0.04 -0.01 -0.07 -0.04 1.41 1.25 1k85A22 PRO 560 HA -0.01 0.18 0.37 -0.51 4.44 4.47 1k85A22 PRO 560 HB2 -0.00 -0.14 0.11 -0.04 2.28 2.20 1k85A22 PRO 560 HB3 -0.03 0.15 0.06 -0.04 2.02 2.15 1k85A22 PRO 560 HG2 -0.02 0.00 -0.13 -0.04 2.03 1.84 1k85A22 PRO 560 HG3 -0.06 0.03 -0.28 -0.04 2.03 1.67 1k85A22 PRO 560 HD2 -0.03 -0.07 -0.25 -0.04 3.68 3.29 1k85A22 PRO 560 HD3 -0.04 0.18 -0.02 -0.04 3.65 3.73 1k85A22 THR 561 H 0.03 0.09 0.11 -0.55 8.28 7.97 1k85A22 THR 561 HA 0.02 0.20 0.92 -0.75 4.39 4.78 1k85A22 THR 561 HB 0.07 -0.01 -0.04 -0.04 4.32 4.30 1k85A22 THR 561 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 1k85A22 ALA 562 H 0.03 0.11 0.12 -0.55 8.40 8.12 1k85A22 ALA 562 HA 0.05 0.05 0.41 -0.75 4.34 4.10 1k85A22 ALA 562 HB3 0.02 0.05 -0.03 -0.04 1.41 1.40 1k85A22 PRO 563 HA 0.18 0.18 0.31 -0.51 4.44 4.59 1k85A22 PRO 563 HB2 -0.13 -0.12 -0.02 -0.04 2.28 1.97 1k85A22 PRO 563 HB3 0.01 0.07 -0.04 -0.04 2.02 2.02 1k85A22 PRO 563 HG2 -0.23 -0.12 -0.24 -0.04 2.03 1.40 1k85A22 PRO 563 HG3 0.21 0.08 -0.04 -0.04 2.03 2.23 1k85A22 PRO 563 HD2 0.01 0.24 0.09 -0.04 3.68 3.99 1k85A22 PRO 563 HD3 0.14 0.13 0.24 -0.04 3.65 4.12 1k85A22 THR 564 H 0.12 0.28 0.20 -0.55 8.28 8.34 1k85A22 THR 564 HA 0.05 0.13 0.99 -0.75 4.39 4.80 1k85A22 THR 564 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 1k85A22 THR 564 HG23 0.05 0.05 -0.11 -0.04 1.22 1.17 1k85A22 ASN 565 H 0.05 0.13 0.17 -0.55 8.53 8.34 1k85A22 ASN 565 HA 0.05 0.04 0.40 -0.75 4.76 4.49 1k85A22 ASN 565 HB2 0.05 0.09 -0.23 -0.04 2.88 2.75 1k85A22 ASN 565 HB3 0.05 0.04 0.23 -0.04 2.79 3.06 1k85A22 ASN 565 HD21 0.03 0.06 0.06 -0.04 7.03 7.14 1k85A22 ASN 565 HD22 0.03 -0.00 0.04 -0.04 7.74 7.76 1k85A22 LEU 566 H 0.06 -0.04 -0.01 -0.55 8.37 7.83 1k85A22 LEU 566 HA 0.18 0.08 0.43 -0.75 4.35 4.28 1k85A22 LEU 566 HB2 0.03 -0.09 0.02 -0.04 1.64 1.56 1k85A22 LEU 566 HB3 0.05 0.02 -0.02 -0.04 1.64 1.66 1k85A22 LEU 566 HG 0.10 0.09 -0.14 -0.04 1.64 1.65 1k85A22 LEU 566 HD13 0.12 0.01 -0.08 -0.04 0.93 0.94 1k85A22 LEU 566 HD23 0.05 -0.03 -0.15 -0.04 0.89 0.72 1k85A22 ALA 567 H 0.17 0.32 0.31 -0.55 8.40 8.65 1k85A22 ALA 567 HA 0.07 0.07 0.52 -0.75 4.34 4.25 1k85A22 ALA 567 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 1k85A22 SER 568 H 0.05 0.27 0.21 -0.55 8.46 8.44 1k85A22 SER 568 HA 0.05 0.07 1.01 -0.75 4.49 4.86 1k85A22 SER 568 HB2 0.04 0.07 -0.11 -0.04 3.95 3.91 1k85A22 SER 568 HB3 0.05 -0.00 -0.04 -0.04 3.93 3.90 1k85A22 THR 569 H 0.00 0.62 0.19 -0.55 8.28 8.55 1k85A22 THR 569 HA 0.00 0.23 0.97 -0.75 4.39 4.84 1k85A22 THR 569 HB -0.02 0.01 0.06 -0.04 4.32 4.34 1k85A22 THR 569 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.01 1k85A22 ALA 570 H -0.02 0.13 0.14 -0.55 8.40 8.11 1k85A22 ALA 570 HA -0.01 0.18 0.74 -0.75 4.34 4.49 1k85A22 ALA 570 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1k85A22 GLN 571 H 0.00 0.36 0.13 -0.55 8.47 8.42 1k85A22 GLN 571 HA -0.01 0.05 1.11 -0.75 4.36 4.75 1k85A22 GLN 571 HB2 0.03 0.07 0.14 -0.04 2.15 2.35 1k85A22 GLN 571 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1k85A22 GLN 571 HG2 0.04 -0.02 -0.15 -0.04 2.40 2.23 1k85A22 GLN 571 HG3 0.01 -0.17 -0.54 -0.04 2.39 1.65 1k85A22 GLN 571 HE21 0.05 -0.08 -0.10 -0.04 6.97 6.80 1k85A22 GLN 571 HE22 0.04 0.05 -0.04 -0.04 7.69 7.69 1k85A22 THR 572 H -0.01 0.57 0.19 -0.55 8.28 8.48 1k85A22 THR 572 HA 0.01 0.20 0.63 -0.75 4.39 4.47 1k85A22 THR 572 HB 0.00 -0.04 0.19 -0.04 4.32 4.43 1k85A22 THR 572 HG23 -0.01 0.07 -0.00 -0.04 1.22 1.24 1k85A22 THR 573 H 0.01 0.15 0.10 -0.55 8.28 7.98 1k85A22 THR 573 HA 0.03 0.26 0.56 -0.75 4.39 4.49 1k85A22 THR 573 HB 0.02 0.01 0.13 -0.04 4.32 4.44 1k85A22 THR 573 HG23 0.03 0.03 0.01 -0.04 1.22 1.25 1k85A22 SER 574 H -0.01 -0.05 -0.63 -0.55 8.46 7.23 1k85A22 SER 574 HA -0.01 0.13 0.39 -0.75 4.49 4.25 1k85A22 SER 574 HB2 -0.00 -0.00 0.03 -0.04 3.95 3.94 1k85A22 SER 574 HB3 0.00 0.07 -0.37 -0.04 3.93 3.60 1k85A22 SER 575 H -0.02 -0.01 0.05 -0.55 8.46 7.94 1k85A22 SER 575 HA -0.05 0.57 1.11 -0.75 4.49 5.36 1k85A22 SER 575 HB2 -0.03 0.05 -0.03 -0.04 3.95 3.89 1k85A22 SER 575 HB3 -0.02 0.00 -0.03 -0.04 3.93 3.84 1k85A22 ILE 576 H -0.09 0.43 0.28 -0.55 8.25 8.32 1k85A22 ILE 576 HA -0.04 0.13 1.10 -0.75 4.18 4.61 1k85A22 ILE 576 HB -0.05 0.06 -0.09 -0.04 1.89 1.77 1k85A22 ILE 576 HG12 -0.13 -0.02 -0.39 -0.04 1.49 0.91 1k85A22 ILE 576 HG13 -0.02 -0.03 -0.05 -0.04 1.21 1.06 1k85A22 ILE 576 HG23 -0.31 -0.01 0.03 -0.04 0.93 0.60 1k85A22 ILE 576 HD13 0.07 0.01 -0.14 -0.04 0.88 0.78 1k85A22 THR 577 H -0.04 0.40 0.11 -0.55 8.28 8.20 1k85A22 THR 577 HA -0.05 0.29 1.05 -0.75 4.39 4.92 1k85A22 THR 577 HB -0.03 -0.27 0.25 -0.04 4.32 4.23 1k85A22 THR 577 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1k85A22 LEU 578 H -0.00 0.56 0.33 -0.55 8.37 8.71 1k85A22 LEU 578 HA 0.05 0.13 1.03 -0.75 4.35 4.81 1k85A22 LEU 578 HB2 0.14 -0.05 0.10 -0.04 1.64 1.79 1k85A22 LEU 578 HB3 0.25 0.08 0.04 -0.04 1.64 1.96 1k85A22 LEU 578 HG -0.20 -0.05 -0.22 -0.04 1.64 1.12 1k85A22 LEU 578 HD13 -0.34 -0.01 -0.11 -0.04 0.93 0.43 1k85A22 LEU 578 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1k85A22 SER 579 H 0.16 0.68 0.22 -0.55 8.46 8.96 1k85A22 SER 579 HA -0.36 0.28 0.85 -0.75 4.49 4.51 1k85A22 SER 579 HB2 -0.20 0.04 0.00 -0.04 3.95 3.75 1k85A22 SER 579 HB3 -0.07 -0.10 -0.32 -0.04 3.93 3.40 1k85A22 TRP 580 H -0.79 0.41 0.21 -0.55 7.97 7.26 1k85A22 TRP 580 HA -0.05 0.25 0.73 -0.75 4.62 4.80 1k85A22 TRP 580 HB2 -0.06 0.03 -0.05 -0.04 3.23 3.11 1k85A22 TRP 580 HB3 -0.06 -0.07 -0.19 -0.04 3.23 2.87 1k85A22 TRP 580 HD1 -0.21 0.22 -0.39 -0.04 7.22 6.80 1k85A22 TRP 580 HE1 -1.82 0.02 -0.21 -0.04 10.20 8.15 1k85A22 TRP 580 HE3 -0.09 -0.08 -0.48 -0.04 7.59 6.90 1k85A22 TRP 580 HZ2 -0.33 0.00 -0.39 -0.04 7.44 6.68 1k85A22 TRP 580 HZ3 -0.11 -0.10 -0.32 -0.04 7.13 6.56 1k85A22 TRP 580 HH2 -0.09 -0.02 -0.64 -0.04 7.19 6.40 1k85A22 THR 581 H 0.20 0.33 0.11 -0.55 8.28 8.38 1k85A22 THR 581 HA -0.03 0.02 0.63 -0.75 4.39 4.26 1k85A22 THR 581 HB 0.09 -0.06 0.15 -0.04 4.32 4.46 1k85A22 THR 581 HG23 0.03 0.00 0.02 -0.04 1.22 1.23 1k85A22 ALA 582 H -0.04 0.09 0.18 -0.55 8.40 8.08 1k85A22 ALA 582 HA 0.15 0.06 0.33 -0.75 4.34 4.14 1k85A22 ALA 582 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 1k85A22 SER 583 H 0.30 0.13 0.12 -0.55 8.46 8.47 1k85A22 SER 583 HA 0.12 0.16 0.66 -0.75 4.49 4.68 1k85A22 SER 583 HB2 0.15 0.38 0.12 -0.04 3.95 4.57 1k85A22 SER 583 HB3 0.16 0.03 0.14 -0.04 3.93 4.22 1k85A22 THR 584 H 0.06 0.22 0.13 -0.55 8.28 8.15 1k85A22 THR 584 HA 0.04 0.10 0.39 -0.75 4.39 4.16 1k85A22 THR 584 HB 0.03 0.03 0.05 -0.04 4.32 4.40 1k85A22 THR 584 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1k85A22 ASP 585 H 0.05 -0.07 -0.66 -0.55 8.40 7.18 1k85A22 ASP 585 HA 0.02 0.22 0.71 -0.75 4.63 4.83 1k85A22 ASP 585 HB2 0.02 -0.22 0.10 -0.04 2.71 2.56 1k85A22 ASP 585 HB3 0.01 0.17 0.12 -0.04 2.70 2.95 1k85A22 ASN 586 H 0.03 0.24 -0.49 -0.55 8.53 7.77 1k85A22 ASN 586 HA 0.02 0.02 0.48 -0.75 4.76 4.53 1k85A22 ASN 586 HB2 0.04 0.14 0.11 -0.04 2.88 3.12 1k85A22 ASN 586 HB3 0.02 -0.01 0.19 -0.04 2.79 2.95 1k85A22 ASN 586 HD21 0.06 0.04 0.07 -0.04 7.03 7.16 1k85A22 ASN 586 HD22 0.05 0.10 0.07 -0.04 7.74 7.91 1k85A22 VAL 587 H 0.01 0.15 0.13 -0.55 8.24 7.99 1k85A22 VAL 587 HA 0.01 0.01 0.32 -0.75 4.13 3.72 1k85A22 VAL 587 HB 0.02 0.20 0.01 -0.04 2.12 2.31 1k85A22 VAL 587 HG13 0.01 -0.00 0.09 -0.04 0.97 1.03 1k85A22 VAL 587 HG23 0.02 -0.05 -0.22 -0.04 0.95 0.65 1k85A22 GLY 588 H -0.00 -0.20 -0.62 -0.55 8.43 7.06 1k85A22 GLY 588 HA2 -0.01 0.06 0.40 -0.51 4.01 3.95 1k85A22 GLY 588 HA3 -0.01 0.18 0.23 -0.51 4.01 3.90 1k85A22 VAL 589 H -0.02 0.02 0.03 -0.55 8.24 7.73 1k85A22 VAL 589 HA -0.08 0.14 0.65 -0.75 4.13 4.09 1k85A22 VAL 589 HB -0.03 -0.10 0.18 -0.04 2.12 2.13 1k85A22 VAL 589 HG13 -0.29 -0.01 -0.02 -0.04 0.97 0.60 1k85A22 VAL 589 HG23 -0.04 0.04 0.04 -0.04 0.95 0.96 1k85A22 THR 590 H -0.08 0.15 0.43 -0.55 8.28 8.24 1k85A22 THR 590 HA -0.02 0.16 0.87 -0.75 4.39 4.65 1k85A22 THR 590 HB -0.02 0.02 0.07 -0.04 4.32 4.36 1k85A22 THR 590 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 1k85A22 GLY 591 H -0.12 0.18 0.22 -0.55 8.43 8.16 1k85A22 GLY 591 HA2 0.06 0.17 0.75 -0.51 4.01 4.48 1k85A22 GLY 591 HA3 0.01 0.08 0.43 -0.51 4.01 4.02 1k85A22 TYR 592 H 0.25 0.51 0.14 -0.55 8.29 8.63 1k85A22 TYR 592 HA 0.05 0.21 1.03 -0.75 4.56 5.10 1k85A22 TYR 592 HB2 0.41 -0.08 -0.22 -0.04 3.06 3.13 1k85A22 TYR 592 HB3 0.06 -0.09 -0.16 -0.04 2.98 2.74 1k85A22 TYR 592 HD2 0.15 -0.04 -0.33 -0.04 7.15 6.88 1k85A22 TYR 592 HE2 0.18 0.09 -0.06 -0.04 6.85 7.02 1k85A22 ASP 593 H 0.04 0.61 0.26 -0.55 8.40 8.76 1k85A22 ASP 593 HA -0.07 0.15 1.02 -0.75 4.63 4.98 1k85A22 ASP 593 HB2 -0.08 0.05 0.09 -0.04 2.71 2.72 1k85A22 ASP 593 HB3 -0.30 0.03 -0.07 -0.04 2.70 2.32 1k85A22 VAL 594 H -0.15 0.40 0.21 -0.55 8.24 8.15 1k85A22 VAL 594 HA -0.17 0.20 1.09 -0.75 4.13 4.50 1k85A22 VAL 594 HB -0.29 -0.05 0.01 -0.04 2.12 1.76 1k85A22 VAL 594 HG13 -0.10 0.07 -0.01 -0.04 0.97 0.89 1k85A22 VAL 594 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.77 1k85A22 TYR 595 H 0.12 0.53 0.26 -0.55 8.29 8.65 1k85A22 TYR 595 HA 0.04 0.06 1.01 -0.75 4.56 4.92 1k85A22 TYR 595 HB2 0.01 -0.06 -0.10 -0.04 3.06 2.86 1k85A22 TYR 595 HB3 0.02 0.07 -0.25 -0.04 2.98 2.77 1k85A22 TYR 595 HD2 -0.01 0.03 -0.51 -0.04 7.15 6.62 1k85A22 TYR 595 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.62 1k85A22 ASN 596 H 0.20 0.80 0.06 -0.55 8.53 9.05 1k85A22 ASN 596 HA 0.12 0.20 0.91 -0.75 4.76 5.23 1k85A22 ASN 596 HB2 0.11 0.03 0.07 -0.04 2.88 3.05 1k85A22 ASN 596 HB3 0.28 -0.01 -0.07 -0.04 2.79 2.95 1k85A22 ASN 596 HD21 0.09 0.02 0.03 -0.04 7.03 7.13 1k85A22 ASN 596 HD22 0.08 0.03 -0.11 -0.04 7.74 7.70 1k85A22 GLY 597 H 0.01 0.41 -0.03 -0.55 8.43 8.27 1k85A22 GLY 597 HA2 -0.04 0.06 0.41 -0.51 4.01 3.93 1k85A22 GLY 597 HA3 -0.02 0.08 0.57 -0.51 4.01 4.13 1k85A22 THR 598 H 0.05 0.35 -0.50 -0.55 8.28 7.64 1k85A22 THR 598 HA -0.04 0.13 0.54 -0.75 4.39 4.26 1k85A22 THR 598 HB -0.00 -0.01 -0.08 -0.04 4.32 4.19 1k85A22 THR 598 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1k85A22 ALA 599 H 0.07 0.12 0.11 -0.55 8.40 8.16 1k85A22 ALA 599 HA 0.13 0.15 0.54 -0.75 4.34 4.41 1k85A22 ALA 599 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1k85A22 LEU 600 H 0.10 0.15 0.15 -0.55 8.37 8.22 1k85A22 LEU 600 HA -0.16 0.09 0.75 -0.75 4.35 4.28 1k85A22 LEU 600 HB2 -0.09 -0.01 0.01 -0.04 1.64 1.50 1k85A22 LEU 600 HB3 -0.03 -0.02 0.13 -0.04 1.64 1.68 1k85A22 LEU 600 HG -0.21 0.15 -0.26 -0.04 1.64 1.28 1k85A22 LEU 600 HD13 -0.46 -0.01 -0.17 -0.04 0.93 0.24 1k85A22 LEU 600 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.64 1k85A22 ALA 601 H -0.08 0.51 0.31 -0.55 8.40 8.60 1k85A22 ALA 601 HA 0.03 0.13 0.63 -0.75 4.34 4.38 1k85A22 ALA 601 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.42 1k85A22 THR 602 H -0.04 0.03 0.09 -0.55 8.28 7.80 1k85A22 THR 602 HA -0.02 0.21 0.75 -0.75 4.39 4.57 1k85A22 THR 602 HB -0.03 0.15 0.14 -0.04 4.32 4.54 1k85A22 THR 602 HG23 -0.05 -0.07 -0.18 -0.04 1.22 0.87 1k85A22 THR 603 H -0.01 0.19 0.14 -0.55 8.28 8.06 1k85A22 THR 603 HA -0.01 0.16 1.05 -0.75 4.39 4.84 1k85A22 THR 603 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1k85A22 THR 603 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.12 1k85A22 VAL 604 H 0.10 0.26 0.16 -0.55 8.24 8.21 1k85A22 VAL 604 HA 0.07 0.21 0.97 -0.75 4.13 4.62 1k85A22 VAL 604 HB 0.11 -0.26 0.25 -0.04 2.12 2.18 1k85A22 VAL 604 HG13 0.08 0.01 0.02 -0.04 0.97 1.04 1k85A22 VAL 604 HG23 0.36 -0.01 -0.26 -0.04 0.95 1.00 1k85A22 THR 605 H 0.09 -0.10 0.27 -0.55 8.28 7.99 1k85A22 THR 605 HA 0.16 0.00 1.03 -0.75 4.39 4.84 1k85A22 THR 605 HB 0.05 0.29 0.25 -0.04 4.32 4.88 1k85A22 THR 605 HG23 0.04 -0.00 -0.26 -0.04 1.22 0.95 1k85A22 GLY 606 H 0.07 -0.22 0.20 -0.55 8.43 7.93 1k85A22 GLY 606 HA2 0.02 0.23 0.59 -0.51 4.01 4.34 1k85A22 GLY 606 HA3 -0.04 -0.09 0.48 -0.51 4.01 3.85 1k85A22 THR 607 H -0.22 -0.01 0.22 -0.55 8.28 7.72 1k85A22 THR 607 HA -0.86 0.24 0.77 -0.75 4.39 3.79 1k85A22 THR 607 HB -0.48 -0.00 0.01 -0.04 4.32 3.80 1k85A22 THR 607 HG23 -0.52 0.07 0.10 -0.04 1.22 0.82 1k85A22 THR 608 H -0.30 -0.12 0.20 -0.55 8.28 7.51 1k85A22 THR 608 HA -0.50 0.45 1.06 -0.75 4.39 4.64 1k85A22 THR 608 HB -0.13 0.13 0.12 -0.04 4.32 4.40 1k85A22 THR 608 HG23 -0.22 -0.01 -0.10 -0.04 1.22 0.85 1k85A22 ALA 609 H 0.12 0.42 0.24 -0.55 8.40 8.64 1k85A22 ALA 609 HA 0.11 0.12 0.85 -0.75 4.34 4.66 1k85A22 ALA 609 HB3 0.23 0.01 -0.13 -0.04 1.41 1.47 1k85A22 THR 610 H 0.00 0.17 0.12 -0.55 8.28 8.01 1k85A22 THR 610 HA -0.07 0.51 1.13 -0.75 4.39 5.21 1k85A22 THR 610 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 1k85A22 THR 610 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 1k85A22 ILE 611 H -0.12 0.44 0.31 -0.55 8.25 8.34 1k85A22 ILE 611 HA -0.06 0.14 0.95 -0.75 4.18 4.46 1k85A22 ILE 611 HB -0.22 -0.05 0.10 -0.04 1.89 1.69 1k85A22 ILE 611 HG12 -0.09 0.03 -0.08 -0.04 1.49 1.30 1k85A22 ILE 611 HG13 -0.13 -0.02 -0.27 -0.04 1.21 0.75 1k85A22 ILE 611 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1k85A22 ILE 611 HD13 -0.64 0.00 -0.18 -0.04 0.88 0.03 1k85A22 SER 612 H -0.02 0.16 0.14 -0.55 8.46 8.20 1k85A22 SER 612 HA -0.03 0.28 0.94 -0.75 4.49 4.93 1k85A22 SER 612 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.96 1k85A22 SER 612 HB3 -0.02 -0.01 -0.05 -0.04 3.93 3.81 1k85A22 GLY 613 H -0.00 0.10 0.15 -0.55 8.43 8.13 1k85A22 GLY 613 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1k85A22 GLY 613 HA3 0.02 0.06 0.46 -0.51 4.01 4.03 1k85A22 LEU 614 H -0.02 0.04 -0.11 -0.55 8.37 7.74 1k85A22 LEU 614 HA -0.04 0.15 0.51 -0.75 4.35 4.22 1k85A22 LEU 614 HB2 -0.08 0.36 -0.03 -0.04 1.64 1.84 1k85A22 LEU 614 HB3 -0.07 0.02 -0.19 -0.04 1.64 1.36 1k85A22 LEU 614 HG -0.81 -0.00 -0.06 -0.04 1.64 0.72 1k85A22 LEU 614 HD13 -0.29 -0.01 -0.25 -0.04 0.93 0.35 1k85A22 LEU 614 HD23 -0.15 -0.00 -0.24 -0.04 0.89 0.46 1k85A22 ALA 615 H 0.10 0.20 0.07 -0.55 8.40 8.23 1k85A22 ALA 615 HA 0.07 0.14 0.69 -0.75 4.34 4.49 1k85A22 ALA 615 HB3 0.14 0.04 -0.06 -0.04 1.41 1.48 1k85A22 ALA 616 H 0.06 0.12 0.13 -0.55 8.40 8.17 1k85A22 ALA 616 HA 0.08 0.24 0.71 -0.75 4.34 4.61 1k85A22 ALA 616 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1k85A22 ASP 617 H 0.05 0.43 0.16 -0.55 8.40 8.50 1k85A22 ASP 617 HA 0.03 -0.05 0.31 -0.75 4.63 4.16 1k85A22 ASP 617 HB2 0.02 -0.02 -0.37 -0.04 2.71 2.30 1k85A22 ASP 617 HB3 0.01 0.05 0.27 -0.04 2.70 2.99 1k85A22 THR 618 H 0.08 0.04 -0.12 -0.55 8.28 7.73 1k85A22 THR 618 HA -0.07 0.15 0.77 -0.75 4.39 4.49 1k85A22 THR 618 HB 0.11 0.02 -0.19 -0.04 4.32 4.23 1k85A22 THR 618 HG23 -0.40 -0.03 -0.02 -0.04 1.22 0.73 1k85A22 SER 619 H -0.19 0.17 0.12 -0.55 8.46 8.01 1k85A22 SER 619 HA -0.02 0.21 0.75 -0.75 4.49 4.67 1k85A22 SER 619 HB2 -0.09 0.01 -0.09 -0.04 3.95 3.74 1k85A22 SER 619 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 1k85A22 TYR 620 H 0.05 0.38 0.23 -0.55 8.29 8.39 1k85A22 TYR 620 HA -0.24 0.15 0.86 -0.75 4.56 4.58 1k85A22 TYR 620 HB2 -0.07 0.01 0.07 -0.04 3.06 3.04 1k85A22 TYR 620 HB3 -0.88 -0.02 -0.11 -0.04 2.98 1.93 1k85A22 TYR 620 HD2 -0.10 0.04 -0.15 -0.04 7.15 6.90 1k85A22 TYR 620 HE2 0.01 0.09 -0.09 -0.04 6.85 6.82 1k85A22 THR 621 H -0.23 0.18 0.06 -0.55 8.28 7.75 1k85A22 THR 621 HA -0.07 0.58 1.04 -0.75 4.39 5.18 1k85A22 THR 621 HB -0.07 -0.01 0.11 -0.04 4.32 4.31 1k85A22 THR 621 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.98 1k85A22 PHE 622 H 0.07 0.42 0.26 -0.55 8.34 8.54 1k85A22 PHE 622 HA 0.04 0.28 0.91 -0.75 4.62 5.10 1k85A22 PHE 622 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 1k85A22 PHE 622 HB3 -0.01 -0.06 0.12 -0.04 3.06 3.08 1k85A22 PHE 622 HD2 0.04 0.13 -0.06 -0.04 7.28 7.34 1k85A22 PHE 622 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.21 1k85A22 PHE 622 HZ -0.25 0.03 -0.13 -0.04 7.32 6.94 1k85A22 THR 623 H 0.21 0.34 0.28 -0.55 8.28 8.56 1k85A22 THR 623 HA 0.00 0.15 0.41 -0.75 4.39 4.21 1k85A22 THR 623 HB 0.05 -0.01 -0.09 -0.04 4.32 4.23 1k85A22 THR 623 HG23 0.01 0.14 -0.22 -0.04 1.22 1.11 1k85A22 VAL 624 H -0.15 0.14 0.18 -0.55 8.24 7.86 1k85A22 VAL 624 HA -0.28 0.22 0.99 -0.75 4.13 4.30 1k85A22 VAL 624 HB -0.81 0.05 -0.15 -0.04 2.12 1.17 1k85A22 VAL 624 HG13 -1.83 -0.00 -0.23 -0.04 0.97 -1.14 1k85A22 VAL 624 HG23 -0.71 -0.02 -0.10 -0.04 0.95 0.08 1k85A22 LYS 625 H -0.13 0.18 0.06 -0.55 8.42 7.98 1k85A22 LYS 625 HA 0.03 0.23 0.79 -0.75 4.32 4.62 1k85A22 LYS 625 HB2 0.12 0.23 0.07 -0.04 1.87 2.24 1k85A22 LYS 625 HB3 0.10 0.00 -0.10 -0.04 1.79 1.75 1k85A22 LYS 625 HG2 0.09 0.11 -0.16 -0.04 1.46 1.46 1k85A22 LYS 625 HG3 0.43 -0.07 -0.23 -0.04 1.46 1.55 1k85A22 LYS 625 HD2 0.18 -0.08 -0.14 -0.04 1.69 1.61 1k85A22 LYS 625 HD3 0.06 0.42 -0.17 -0.04 1.68 1.95 1k85A22 LYS 625 HE2 -0.00 -0.27 -0.17 -0.04 2.99 2.51 1k85A22 LYS 625 HE3 -0.06 -0.06 -0.10 -0.04 2.99 2.72 1k85A22 ALA 626 H 0.06 0.23 0.07 -0.55 8.40 8.22 1k85A22 ALA 626 HA -0.19 0.07 0.72 -0.75 4.34 4.18 1k85A22 ALA 626 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 1k85A22 LYS 627 H -0.23 0.43 0.45 -0.55 8.42 8.53 1k85A22 LYS 627 HA -0.06 0.23 1.13 -0.75 4.32 4.86 1k85A22 LYS 627 HB2 -0.05 0.01 0.04 -0.04 1.87 1.83 1k85A22 LYS 627 HB3 -0.03 0.00 -0.04 -0.04 1.79 1.68 1k85A22 LYS 627 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.30 1k85A22 LYS 627 HG3 -0.11 0.24 0.10 -0.04 1.46 1.65 1k85A22 LYS 627 HD2 -0.03 -0.00 -0.29 -0.04 1.69 1.33 1k85A22 LYS 627 HD3 -0.04 -0.04 -0.17 -0.04 1.68 1.38 1k85A22 LYS 627 HE2 -0.02 -0.01 -0.12 -0.04 2.99 2.80 1k85A22 LYS 627 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.84 1k85A22 ASP 628 H -0.05 0.29 0.32 -0.55 8.40 8.41 1k85A22 ASP 628 HA -0.06 0.03 1.09 -0.75 4.63 4.93 1k85A22 ASP 628 HB2 -0.04 0.06 -0.21 -0.04 2.71 2.48 1k85A22 ASP 628 HB3 -0.04 0.18 0.03 -0.04 2.70 2.83 1k85A22 ALA 629 H -0.03 0.55 0.22 -0.55 8.40 8.59 1k85A22 ALA 629 HA -0.02 0.10 0.64 -0.75 4.34 4.31 1k85A22 ALA 629 HB3 -0.01 0.02 0.19 -0.04 1.41 1.57 1k85A22 ALA 630 H -0.02 0.09 -0.25 -0.55 8.40 7.67 1k85A22 ALA 630 HA -0.01 0.14 0.53 -0.75 4.34 4.25 1k85A22 ALA 630 HB3 -0.01 0.02 -0.18 -0.04 1.41 1.20 1k85A22 GLY 631 H -0.02 -0.07 0.16 -0.55 8.43 7.96 1k85A22 GLY 631 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 1k85A22 GLY 631 HA3 -0.01 0.25 0.94 -0.51 4.01 4.68 1k85A22 ASN 632 H -0.02 -0.06 0.12 -0.55 8.53 8.03 1k85A22 ASN 632 HA -0.02 0.22 0.96 -0.75 4.76 5.17 1k85A22 ASN 632 HB2 -0.04 0.02 -0.05 -0.04 2.88 2.77 1k85A22 ASN 632 HB3 -0.04 -0.02 -0.12 -0.04 2.79 2.56 1k85A22 ASN 632 HD21 -0.02 0.09 -0.24 -0.04 7.03 6.82 1k85A22 ASN 632 HD22 -0.02 0.07 -0.28 -0.04 7.74 7.46 1k85A22 VAL 633 H -0.01 0.28 0.15 -0.55 8.24 8.10 1k85A22 VAL 633 HA -0.02 0.25 1.05 -0.75 4.13 4.65 1k85A22 VAL 633 HB -0.01 -0.12 -0.10 -0.04 2.12 1.85 1k85A22 VAL 633 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1k85A22 VAL 633 HG23 0.02 0.11 -0.38 -0.04 0.95 0.66 1k85A22 SER 634 H -0.01 0.45 0.13 -0.55 8.46 8.49 1k85A22 SER 634 HA -0.00 0.08 0.45 -0.75 4.49 4.27 1k85A22 SER 634 HB2 0.01 0.00 -0.38 -0.04 3.95 3.55 1k85A22 SER 634 HB3 0.02 0.07 -0.08 -0.04 3.93 3.89 1k85A22 ALA 635 H 0.00 0.03 0.14 -0.55 8.40 8.03 1k85A22 ALA 635 HA -0.01 0.12 0.49 -0.75 4.34 4.18 1k85A22 ALA 635 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1k85A22 ALA 636 H -0.03 0.05 0.16 -0.55 8.40 8.03 1k85A22 ALA 636 HA 0.01 0.25 0.60 -0.75 4.34 4.44 1k85A22 ALA 636 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.37 1k85A22 SER 637 H -0.04 0.28 0.31 -0.55 8.46 8.46 1k85A22 SER 637 HA -0.01 0.27 0.52 -0.75 4.49 4.52 1k85A22 SER 637 HB2 -0.04 0.09 0.06 -0.04 3.95 4.03 1k85A22 SER 637 HB3 -0.13 0.01 0.16 -0.04 3.93 3.93 1k85A22 ASN 638 H 0.00 0.03 0.14 -0.55 8.53 8.15 1k85A22 ASN 638 HA 0.01 0.13 0.54 -0.75 4.76 4.69 1k85A22 ASN 638 HB2 0.02 -0.18 0.19 -0.04 2.88 2.88 1k85A22 ASN 638 HB3 0.03 0.08 -0.09 -0.04 2.79 2.77 1k85A22 ASN 638 HD21 0.02 -0.17 0.12 -0.04 7.03 6.97 1k85A22 ASN 638 HD22 0.02 0.05 0.06 -0.04 7.74 7.83 1k85A22 ALA 639 H 0.01 0.10 0.16 -0.55 8.40 8.13 1k85A22 ALA 639 HA 0.03 0.37 0.65 -0.75 4.34 4.63 1k85A22 ALA 639 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1k85A22 VAL 640 H 0.08 0.47 0.24 -0.55 8.24 8.48 1k85A22 VAL 640 HA 0.06 0.16 0.81 -0.75 4.13 4.40 1k85A22 VAL 640 HB 0.09 0.03 -0.16 -0.04 2.12 2.05 1k85A22 VAL 640 HG13 0.23 -0.04 -0.03 -0.04 0.97 1.09 1k85A22 VAL 640 HG23 0.10 0.01 -0.19 -0.04 0.95 0.82 1k85A22 SER 641 H 0.05 0.20 0.10 -0.55 8.46 8.26 1k85A22 SER 641 HA 0.03 0.28 0.92 -0.75 4.49 4.96 1k85A22 SER 641 HB2 0.02 -0.00 0.15 -0.04 3.95 4.08 1k85A22 SER 641 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.84 1k85A22 VAL 642 H 0.10 0.58 0.22 -0.55 8.24 8.59 1k85A22 VAL 642 HA 0.09 0.16 0.93 -0.75 4.13 4.55 1k85A22 VAL 642 HB 0.18 0.02 -0.13 -0.04 2.12 2.15 1k85A22 VAL 642 HG13 0.10 0.01 -0.07 -0.04 0.97 0.97 1k85A22 VAL 642 HG23 0.30 0.04 -0.07 -0.04 0.95 1.18 1k85A22 LYS 643 H 0.07 0.20 0.13 -0.55 8.42 8.26 1k85A22 LYS 643 HA 0.07 0.16 0.77 -0.75 4.32 4.57 1k85A22 LYS 643 HB2 0.04 -0.02 -0.04 -0.04 1.87 1.80 1k85A22 LYS 643 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1k85A22 LYS 643 HG2 0.04 0.03 0.10 -0.04 1.46 1.59 1k85A22 LYS 643 HG3 0.04 0.01 0.20 -0.04 1.46 1.68 1k85A22 LYS 643 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1k85A22 LYS 643 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 1k85A22 LYS 643 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1k85A22 LYS 643 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 1k85A22 THR 644 H 0.12 0.49 0.14 -0.55 8.28 8.49 1k85A22 THR 644 HA 0.08 0.27 0.55 -0.75 4.39 4.53 1k85A22 THR 644 HB 0.10 -0.03 0.11 -0.04 4.32 4.46 1k85A22 THR 644 HG23 0.14 0.03 -0.13 -0.04 1.22 1.22