============================================================================= 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 -23.653 7.967 2.879 -99.200 -91.000 TRP 24 1.040 -2.820 -4.573 -0.111 -99.200 -91.000 TRP6 24 1.020 -1.342 -3.692 -1.723 -99.200 -91.000 TYR 36 0.840 -6.872 -2.521 -2.757 -99.200 -91.000 TYR 39 0.840 -1.615 7.378 2.059 -99.200 -91.000 TYR 64 0.840 13.188 4.503 1.557 -99.200 -91.000 PHE 66 1.000 7.594 1.754 1.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k85A20 HIS 557 HA 0.00 -0.06 0.09 -0.75 4.63 3.91 1k85A20 HIS 557 HB2 0.00 0.03 -0.07 -0.04 3.26 3.18 1k85A20 HIS 557 HB3 0.00 -0.13 0.08 -0.04 3.20 3.11 1k85A20 HIS 557 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 1k85A20 HIS 557 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1k85A20 MET 558 H 0.13 0.07 0.05 -0.55 8.47 8.17 1k85A20 MET 558 HA 0.05 -0.01 0.32 -0.75 4.52 4.12 1k85A20 MET 558 HB2 0.06 0.12 -0.42 -0.04 2.15 1.86 1k85A20 MET 558 HB3 0.03 -0.02 0.19 -0.04 2.03 2.20 1k85A20 MET 558 HG2 0.03 -0.04 0.03 -0.04 2.63 2.61 1k85A20 MET 558 HG3 0.03 0.01 -0.07 -0.04 2.56 2.49 1k85A20 MET 558 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 1k85A20 ALA 559 H 0.04 -0.05 -0.15 -0.55 8.40 7.70 1k85A20 ALA 559 HA 0.02 0.07 0.24 -0.75 4.34 3.92 1k85A20 ALA 559 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 1k85A20 PRO 560 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1k85A20 PRO 560 HB2 0.04 -0.15 0.14 -0.04 2.28 2.27 1k85A20 PRO 560 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1k85A20 PRO 560 HG2 0.02 -0.04 -0.10 -0.04 2.03 1.87 1k85A20 PRO 560 HG3 -0.01 0.03 -0.12 -0.04 2.03 1.89 1k85A20 PRO 560 HD2 0.01 0.03 -0.06 -0.04 3.68 3.62 1k85A20 PRO 560 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 1k85A20 THR 561 H 0.07 0.09 0.13 -0.55 8.28 8.03 1k85A20 THR 561 HA 0.05 0.22 0.95 -0.75 4.39 4.85 1k85A20 THR 561 HB 0.09 -0.18 0.14 -0.04 4.32 4.33 1k85A20 THR 561 HG23 0.06 0.07 -0.04 -0.04 1.22 1.26 1k85A20 ALA 562 H 0.05 0.13 0.13 -0.55 8.40 8.17 1k85A20 ALA 562 HA 0.08 0.04 0.45 -0.75 4.34 4.15 1k85A20 ALA 562 HB3 0.04 -0.06 0.08 -0.04 1.41 1.43 1k85A20 PRO 563 HA 0.20 0.19 0.28 -0.51 4.44 4.60 1k85A20 PRO 563 HB2 -0.15 -0.05 -0.15 -0.04 2.28 1.89 1k85A20 PRO 563 HB3 0.03 0.04 -0.08 -0.04 2.02 1.96 1k85A20 PRO 563 HG2 -0.03 -0.09 -0.43 -0.04 2.03 1.45 1k85A20 PRO 563 HG3 0.35 0.04 -0.08 -0.04 2.03 2.30 1k85A20 PRO 563 HD2 0.06 0.29 0.18 -0.04 3.68 4.16 1k85A20 PRO 563 HD3 0.17 0.11 0.27 -0.04 3.65 4.16 1k85A20 THR 564 H 0.18 0.36 0.21 -0.55 8.28 8.49 1k85A20 THR 564 HA 0.05 0.00 0.62 -0.75 4.39 4.31 1k85A20 THR 564 HB 0.05 0.17 0.03 -0.04 4.32 4.53 1k85A20 THR 564 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 1k85A20 ASN 565 H 0.06 0.16 0.19 -0.55 8.53 8.39 1k85A20 ASN 565 HA 0.06 0.08 0.38 -0.75 4.76 4.52 1k85A20 ASN 565 HB2 0.07 0.03 -0.34 -0.04 2.88 2.59 1k85A20 ASN 565 HB3 0.06 0.02 0.28 -0.04 2.79 3.11 1k85A20 ASN 565 HD21 0.04 -0.05 -0.09 -0.04 7.03 6.89 1k85A20 ASN 565 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 1k85A20 LEU 566 H 0.08 -0.08 -0.14 -0.55 8.37 7.69 1k85A20 LEU 566 HA 0.24 0.19 0.52 -0.75 4.35 4.55 1k85A20 LEU 566 HB2 0.02 -0.10 -0.05 -0.04 1.64 1.46 1k85A20 LEU 566 HB3 0.05 0.05 -0.06 -0.04 1.64 1.63 1k85A20 LEU 566 HG 0.10 0.08 -0.16 -0.04 1.64 1.62 1k85A20 LEU 566 HD13 0.10 0.05 -0.16 -0.04 0.93 0.88 1k85A20 LEU 566 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 1k85A20 ALA 567 H 0.18 0.33 0.32 -0.55 8.40 8.69 1k85A20 ALA 567 HA 0.08 0.09 0.49 -0.75 4.34 4.25 1k85A20 ALA 567 HB3 0.06 0.02 -0.06 -0.04 1.41 1.39 1k85A20 SER 568 H 0.06 0.26 0.13 -0.55 8.46 8.37 1k85A20 SER 568 HA 0.07 0.24 1.01 -0.75 4.49 5.05 1k85A20 SER 568 HB2 0.07 0.02 -0.07 -0.04 3.95 3.94 1k85A20 SER 568 HB3 0.10 0.01 -0.10 -0.04 3.93 3.91 1k85A20 THR 569 H 0.03 0.25 -0.03 -0.55 8.28 7.98 1k85A20 THR 569 HA 0.02 0.22 0.84 -0.75 4.39 4.72 1k85A20 THR 569 HB 0.00 0.04 0.05 -0.04 4.32 4.38 1k85A20 THR 569 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1k85A20 ALA 570 H 0.01 0.08 0.10 -0.55 8.40 8.04 1k85A20 ALA 570 HA 0.01 0.17 0.65 -0.75 4.34 4.42 1k85A20 ALA 570 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1k85A20 GLN 571 H 0.02 0.35 0.19 -0.55 8.47 8.49 1k85A20 GLN 571 HA 0.03 0.08 1.11 -0.75 4.36 4.82 1k85A20 GLN 571 HB2 0.06 -0.06 -0.10 -0.04 2.15 2.01 1k85A20 GLN 571 HB3 0.05 0.07 0.09 -0.04 2.02 2.19 1k85A20 GLN 571 HG2 0.07 0.23 -0.30 -0.04 2.40 2.36 1k85A20 GLN 571 HG3 0.11 -0.07 -0.14 -0.04 2.39 2.24 1k85A20 GLN 571 HE21 0.08 -0.04 -0.07 -0.04 6.97 6.90 1k85A20 GLN 571 HE22 0.06 0.06 -0.01 -0.04 7.69 7.75 1k85A20 THR 572 H 0.02 0.58 0.20 -0.55 8.28 8.53 1k85A20 THR 572 HA 0.03 0.23 0.78 -0.75 4.39 4.67 1k85A20 THR 572 HB 0.02 -0.05 0.20 -0.04 4.32 4.45 1k85A20 THR 572 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 1k85A20 THR 573 H 0.03 0.15 0.10 -0.55 8.28 8.01 1k85A20 THR 573 HA 0.05 0.23 0.67 -0.75 4.39 4.59 1k85A20 THR 573 HB 0.03 0.02 0.20 -0.04 4.32 4.53 1k85A20 THR 573 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 1k85A20 SER 574 H 0.03 -0.04 -0.56 -0.55 8.46 7.34 1k85A20 SER 574 HA 0.02 0.35 0.43 -0.75 4.49 4.54 1k85A20 SER 574 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 1k85A20 SER 574 HB3 0.02 0.12 -0.15 -0.04 3.93 3.88 1k85A20 SER 575 H 0.01 -0.02 0.05 -0.55 8.46 7.95 1k85A20 SER 575 HA -0.02 0.63 1.04 -0.75 4.49 5.38 1k85A20 SER 575 HB2 -0.01 -0.01 -0.07 -0.04 3.95 3.82 1k85A20 SER 575 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.93 1k85A20 ILE 576 H -0.06 0.39 0.25 -0.55 8.25 8.29 1k85A20 ILE 576 HA 0.00 0.17 1.14 -0.75 4.18 4.73 1k85A20 ILE 576 HB 0.05 0.03 -0.14 -0.04 1.89 1.78 1k85A20 ILE 576 HG12 -0.03 0.10 -0.30 -0.04 1.49 1.22 1k85A20 ILE 576 HG13 0.04 -0.04 -0.02 -0.04 1.21 1.14 1k85A20 ILE 576 HG23 -0.22 -0.03 -0.04 -0.04 0.93 0.60 1k85A20 ILE 576 HD13 0.19 -0.00 -0.14 -0.04 0.88 0.88 1k85A20 THR 577 H -0.00 0.35 0.12 -0.55 8.28 8.20 1k85A20 THR 577 HA -0.02 0.37 1.09 -0.75 4.39 5.08 1k85A20 THR 577 HB 0.00 -0.33 0.19 -0.04 4.32 4.14 1k85A20 THR 577 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.19 1k85A20 LEU 578 H 0.05 0.47 0.38 -0.55 8.37 8.72 1k85A20 LEU 578 HA 0.10 0.32 1.11 -0.75 4.35 5.13 1k85A20 LEU 578 HB2 -0.00 -0.03 -0.09 -0.04 1.64 1.48 1k85A20 LEU 578 HB3 0.33 -0.06 -0.13 -0.04 1.64 1.74 1k85A20 LEU 578 HG 0.10 0.05 -0.02 -0.04 1.64 1.72 1k85A20 LEU 578 HD13 0.03 0.05 -0.16 -0.04 0.93 0.82 1k85A20 LEU 578 HD23 -0.19 -0.03 -0.20 -0.04 0.89 0.43 1k85A20 SER 579 H 0.18 0.50 0.15 -0.55 8.46 8.74 1k85A20 SER 579 HA -0.16 0.31 1.01 -0.75 4.49 4.91 1k85A20 SER 579 HB2 -0.04 -0.09 -0.12 -0.04 3.95 3.67 1k85A20 SER 579 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.84 1k85A20 TRP 580 H -0.55 0.41 0.19 -0.55 7.97 7.47 1k85A20 TRP 580 HA -0.04 0.34 0.47 -0.75 4.62 4.63 1k85A20 TRP 580 HB2 -0.05 0.08 -0.11 -0.04 3.23 3.11 1k85A20 TRP 580 HB3 -0.04 -0.04 -0.32 -0.04 3.23 2.78 1k85A20 TRP 580 HD1 -0.16 0.19 -0.46 -0.04 7.22 6.75 1k85A20 TRP 580 HE1 -1.01 0.00 -0.22 -0.04 10.20 8.94 1k85A20 TRP 580 HE3 -0.07 -0.10 -0.74 -0.04 7.59 6.64 1k85A20 TRP 580 HZ2 -0.25 0.04 -0.20 -0.04 7.44 6.99 1k85A20 TRP 580 HZ3 -0.08 0.01 -0.41 -0.04 7.13 6.61 1k85A20 TRP 580 HH2 -0.06 0.10 -0.52 -0.04 7.19 6.66 1k85A20 THR 581 H 0.20 0.59 0.17 -0.55 8.28 8.69 1k85A20 THR 581 HA -0.08 0.03 0.62 -0.75 4.39 4.21 1k85A20 THR 581 HB 0.03 0.06 0.01 -0.04 4.32 4.38 1k85A20 THR 581 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.20 1k85A20 ALA 582 H -0.17 0.12 0.19 -0.55 8.40 8.00 1k85A20 ALA 582 HA -0.09 0.01 0.29 -0.75 4.34 3.80 1k85A20 ALA 582 HB3 -0.05 0.04 0.03 -0.04 1.41 1.40 1k85A20 SER 583 H 0.44 0.07 0.10 -0.55 8.46 8.52 1k85A20 SER 583 HA 0.16 0.15 0.36 -0.75 4.49 4.40 1k85A20 SER 583 HB2 0.15 0.03 0.24 -0.04 3.95 4.32 1k85A20 SER 583 HB3 0.30 0.05 0.16 -0.04 3.93 4.40 1k85A20 THR 584 H 0.08 0.16 0.13 -0.55 8.28 8.10 1k85A20 THR 584 HA 0.05 0.17 0.47 -0.75 4.39 4.32 1k85A20 THR 584 HB 0.04 0.01 -0.02 -0.04 4.32 4.31 1k85A20 THR 584 HG23 0.03 0.01 0.08 -0.04 1.22 1.29 1k85A20 ASP 585 H 0.07 -0.02 -0.53 -0.55 8.40 7.36 1k85A20 ASP 585 HA 0.03 0.26 0.89 -0.75 4.63 5.05 1k85A20 ASP 585 HB2 0.04 -0.08 0.11 -0.04 2.71 2.74 1k85A20 ASP 585 HB3 0.03 0.02 0.12 -0.04 2.70 2.83 1k85A20 ASN 586 H 0.04 0.33 -0.17 -0.55 8.53 8.18 1k85A20 ASN 586 HA 0.03 0.06 0.61 -0.75 4.76 4.71 1k85A20 ASN 586 HB2 0.04 0.08 0.16 -0.04 2.88 3.12 1k85A20 ASN 586 HB3 0.08 0.05 0.03 -0.04 2.79 2.90 1k85A20 ASN 586 HD21 0.04 -0.00 -0.00 -0.04 7.03 7.02 1k85A20 ASN 586 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 1k85A20 VAL 587 H 0.02 0.03 -0.76 -0.55 8.24 6.99 1k85A20 VAL 587 HA 0.01 0.16 0.53 -0.75 4.13 4.07 1k85A20 VAL 587 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1k85A20 VAL 587 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1k85A20 VAL 587 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1k85A20 GLY 588 H 0.00 -0.04 -0.18 -0.55 8.43 7.66 1k85A20 GLY 588 HA2 -0.00 0.25 0.88 -0.51 4.01 4.62 1k85A20 GLY 588 HA3 -0.00 0.06 0.24 -0.51 4.01 3.79 1k85A20 VAL 589 H -0.02 -0.09 0.09 -0.55 8.24 7.67 1k85A20 VAL 589 HA -0.07 0.03 0.54 -0.75 4.13 3.88 1k85A20 VAL 589 HB -0.08 0.01 0.09 -0.04 2.12 2.10 1k85A20 VAL 589 HG13 -0.37 -0.07 0.15 -0.04 0.97 0.64 1k85A20 VAL 589 HG23 -0.02 -0.04 0.08 -0.04 0.95 0.93 1k85A20 THR 590 H -0.11 0.46 0.51 -0.55 8.28 8.60 1k85A20 THR 590 HA -0.04 0.23 0.95 -0.75 4.39 4.77 1k85A20 THR 590 HB -0.03 0.01 0.04 -0.04 4.32 4.30 1k85A20 THR 590 HG23 -0.05 -0.03 -0.19 -0.04 1.22 0.90 1k85A20 GLY 591 H -0.21 0.20 0.34 -0.55 8.43 8.22 1k85A20 GLY 591 HA2 -0.06 0.05 0.47 -0.51 4.01 3.97 1k85A20 GLY 591 HA3 -0.03 0.18 0.62 -0.51 4.01 4.27 1k85A20 TYR 592 H 0.21 0.54 0.12 -0.55 8.29 8.61 1k85A20 TYR 592 HA 0.06 0.23 1.14 -0.75 4.56 5.23 1k85A20 TYR 592 HB2 0.46 -0.06 -0.04 -0.04 3.06 3.38 1k85A20 TYR 592 HB3 0.13 -0.04 -0.11 -0.04 2.98 2.92 1k85A20 TYR 592 HD2 0.21 -0.05 -0.26 -0.04 7.15 7.01 1k85A20 TYR 592 HE2 0.14 0.04 -0.08 -0.04 6.85 6.91 1k85A20 ASP 593 H 0.02 0.61 0.29 -0.55 8.40 8.78 1k85A20 ASP 593 HA -0.07 0.15 1.10 -0.75 4.63 5.05 1k85A20 ASP 593 HB2 -0.10 -0.01 0.10 -0.04 2.71 2.66 1k85A20 ASP 593 HB3 -0.32 0.02 -0.06 -0.04 2.70 2.30 1k85A20 VAL 594 H -0.15 0.36 0.20 -0.55 8.24 8.10 1k85A20 VAL 594 HA -0.15 0.26 1.07 -0.75 4.13 4.55 1k85A20 VAL 594 HB -0.31 -0.06 -0.14 -0.04 2.12 1.57 1k85A20 VAL 594 HG13 -0.14 0.04 -0.05 -0.04 0.97 0.77 1k85A20 VAL 594 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.59 1k85A20 TYR 595 H 0.18 0.67 0.31 -0.55 8.29 8.91 1k85A20 TYR 595 HA 0.03 -0.01 0.81 -0.75 4.56 4.64 1k85A20 TYR 595 HB2 0.01 -0.00 -0.11 -0.04 3.06 2.92 1k85A20 TYR 595 HB3 0.01 0.03 -0.42 -0.04 2.98 2.56 1k85A20 TYR 595 HD2 -0.02 0.01 -0.35 -0.04 7.15 6.75 1k85A20 TYR 595 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 1k85A20 ASN 596 H 0.17 0.73 0.11 -0.55 8.53 8.99 1k85A20 ASN 596 HA 0.20 0.18 0.89 -0.75 4.76 5.28 1k85A20 ASN 596 HB2 0.32 -0.05 -0.02 -0.04 2.88 3.09 1k85A20 ASN 596 HB3 0.11 0.07 0.15 -0.04 2.79 3.09 1k85A20 ASN 596 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1k85A20 ASN 596 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1k85A20 GLY 597 H 0.02 0.48 -0.02 -0.55 8.43 8.36 1k85A20 GLY 597 HA2 -0.03 0.05 0.43 -0.51 4.01 3.95 1k85A20 GLY 597 HA3 0.01 0.12 0.77 -0.51 4.01 4.40 1k85A20 THR 598 H 0.05 0.12 -0.20 -0.55 8.28 7.71 1k85A20 THR 598 HA -0.03 0.14 0.52 -0.75 4.39 4.26 1k85A20 THR 598 HB -0.01 -0.00 -0.04 -0.04 4.32 4.23 1k85A20 THR 598 HG23 -0.02 0.07 0.02 -0.04 1.22 1.25 1k85A20 ALA 599 H 0.08 0.00 0.09 -0.55 8.40 8.02 1k85A20 ALA 599 HA 0.13 0.19 0.81 -0.75 4.34 4.73 1k85A20 ALA 599 HB3 0.06 0.05 0.06 -0.04 1.41 1.53 1k85A20 LEU 600 H 0.13 0.13 0.12 -0.55 8.37 8.21 1k85A20 LEU 600 HA -0.23 -0.01 0.32 -0.75 4.35 3.69 1k85A20 LEU 600 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.66 1k85A20 LEU 600 HB3 -0.04 0.03 0.05 -0.04 1.64 1.64 1k85A20 LEU 600 HG -0.16 -0.03 -0.08 -0.04 1.64 1.33 1k85A20 LEU 600 HD13 -0.12 0.00 -0.32 -0.04 0.93 0.45 1k85A20 LEU 600 HD23 -0.73 -0.01 -0.22 -0.04 0.89 -0.12 1k85A20 ALA 601 H -0.14 0.46 0.36 -0.55 8.40 8.54 1k85A20 ALA 601 HA -0.00 0.16 0.84 -0.75 4.34 4.59 1k85A20 ALA 601 HB3 0.04 -0.04 0.06 -0.04 1.41 1.43 1k85A20 THR 602 H -0.07 0.06 0.14 -0.55 8.28 7.86 1k85A20 THR 602 HA -0.04 0.19 0.76 -0.75 4.39 4.53 1k85A20 THR 602 HB -0.06 0.07 0.12 -0.04 4.32 4.41 1k85A20 THR 602 HG23 -0.09 -0.06 -0.12 -0.04 1.22 0.91 1k85A20 THR 603 H -0.02 0.21 0.22 -0.55 8.28 8.14 1k85A20 THR 603 HA -0.02 0.15 1.06 -0.75 4.39 4.83 1k85A20 THR 603 HB -0.01 -0.02 0.14 -0.04 4.32 4.38 1k85A20 THR 603 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 1k85A20 VAL 604 H 0.09 0.63 0.38 -0.55 8.24 8.78 1k85A20 VAL 604 HA 0.07 0.20 0.99 -0.75 4.13 4.63 1k85A20 VAL 604 HB 0.15 -0.29 0.32 -0.04 2.12 2.26 1k85A20 VAL 604 HG13 0.10 0.01 -0.03 -0.04 0.97 1.01 1k85A20 VAL 604 HG23 0.42 0.02 -0.01 -0.04 0.95 1.34 1k85A20 THR 605 H 0.11 -0.01 0.30 -0.55 8.28 8.13 1k85A20 THR 605 HA 0.16 -0.01 0.96 -0.75 4.39 4.74 1k85A20 THR 605 HB 0.05 0.12 0.23 -0.04 4.32 4.67 1k85A20 THR 605 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1k85A20 GLY 606 H 0.11 -0.14 0.22 -0.55 8.43 8.08 1k85A20 GLY 606 HA2 0.04 0.32 0.91 -0.51 4.01 4.77 1k85A20 GLY 606 HA3 -0.04 -0.03 0.45 -0.51 4.01 3.87 1k85A20 THR 607 H -0.24 0.16 0.15 -0.55 8.28 7.80 1k85A20 THR 607 HA -1.09 0.22 0.81 -0.75 4.39 3.58 1k85A20 THR 607 HB -0.51 0.03 0.30 -0.04 4.32 4.09 1k85A20 THR 607 HG23 -0.38 0.04 0.06 -0.04 1.22 0.90 1k85A20 THR 608 H -0.40 0.07 -0.25 -0.55 8.28 7.15 1k85A20 THR 608 HA -0.39 0.47 0.91 -0.75 4.39 4.63 1k85A20 THR 608 HB -0.06 0.00 0.02 -0.04 4.32 4.24 1k85A20 THR 608 HG23 -0.15 0.04 -0.02 -0.04 1.22 1.05 1k85A20 ALA 609 H 0.14 0.38 0.36 -0.55 8.40 8.73 1k85A20 ALA 609 HA 0.13 0.12 0.73 -0.75 4.34 4.57 1k85A20 ALA 609 HB3 0.22 0.01 -0.12 -0.04 1.41 1.48 1k85A20 THR 610 H 0.00 0.19 0.09 -0.55 8.28 8.02 1k85A20 THR 610 HA -0.06 0.45 1.08 -0.75 4.39 5.11 1k85A20 THR 610 HB -0.02 -0.01 0.09 -0.04 4.32 4.33 1k85A20 THR 610 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.05 1k85A20 ILE 611 H -0.14 0.46 0.25 -0.55 8.25 8.27 1k85A20 ILE 611 HA -0.10 0.09 0.86 -0.75 4.18 4.28 1k85A20 ILE 611 HB -0.27 -0.04 0.10 -0.04 1.89 1.64 1k85A20 ILE 611 HG12 -0.49 0.03 -0.09 -0.04 1.49 0.90 1k85A20 ILE 611 HG13 -0.24 -0.05 -0.15 -0.04 1.21 0.73 1k85A20 ILE 611 HG23 -0.05 0.08 -0.06 -0.04 0.93 0.86 1k85A20 ILE 611 HD13 -0.69 -0.01 -0.21 -0.04 0.88 -0.08 1k85A20 SER 612 H -0.05 0.09 0.14 -0.55 8.46 8.10 1k85A20 SER 612 HA -0.03 0.21 0.72 -0.75 4.49 4.63 1k85A20 SER 612 HB2 -0.03 0.00 0.06 -0.04 3.95 3.94 1k85A20 SER 612 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 1k85A20 GLY 613 H -0.01 0.06 0.10 -0.55 8.43 8.03 1k85A20 GLY 613 HA2 -0.01 0.00 0.41 -0.51 4.01 3.91 1k85A20 GLY 613 HA3 -0.02 -0.03 0.48 -0.51 4.01 3.93 1k85A20 LEU 614 H -0.08 0.06 0.25 -0.55 8.37 8.06 1k85A20 LEU 614 HA -0.23 -0.03 0.28 -0.75 4.35 3.61 1k85A20 LEU 614 HB2 -0.03 0.37 -0.68 -0.04 1.64 1.25 1k85A20 LEU 614 HB3 0.05 -0.04 -0.20 -0.04 1.64 1.40 1k85A20 LEU 614 HG -0.04 -0.06 -0.11 -0.04 1.64 1.39 1k85A20 LEU 614 HD13 -0.34 0.03 -0.10 -0.04 0.93 0.49 1k85A20 LEU 614 HD23 0.08 0.00 -0.37 -0.04 0.89 0.57 1k85A20 ALA 615 H 0.30 0.13 -0.01 -0.55 8.40 8.26 1k85A20 ALA 615 HA 0.09 0.10 0.49 -0.75 4.34 4.27 1k85A20 ALA 615 HB3 0.12 0.04 -0.07 -0.04 1.41 1.46 1k85A20 ALA 616 H 0.06 0.16 0.13 -0.55 8.40 8.20 1k85A20 ALA 616 HA 0.06 0.04 0.42 -0.75 4.34 4.11 1k85A20 ALA 616 HB3 0.03 0.00 0.12 -0.04 1.41 1.53 1k85A20 ASP 617 H 0.02 0.12 0.16 -0.55 8.40 8.15 1k85A20 ASP 617 HA -0.01 -0.02 0.31 -0.75 4.63 4.15 1k85A20 ASP 617 HB2 0.00 -0.05 -0.35 -0.04 2.71 2.27 1k85A20 ASP 617 HB3 -0.01 0.09 0.21 -0.04 2.70 2.95 1k85A20 THR 618 H -0.04 -0.02 -0.14 -0.55 8.28 7.53 1k85A20 THR 618 HA -0.17 0.13 0.81 -0.75 4.39 4.41 1k85A20 THR 618 HB -0.28 0.03 -0.04 -0.04 4.32 3.99 1k85A20 THR 618 HG23 -0.37 0.02 0.01 -0.04 1.22 0.84 1k85A20 SER 619 H -0.33 0.18 0.15 -0.55 8.46 7.92 1k85A20 SER 619 HA -0.22 0.35 1.05 -0.75 4.49 4.91 1k85A20 SER 619 HB2 -0.16 -0.01 -0.09 -0.04 3.95 3.65 1k85A20 SER 619 HB3 -0.11 0.01 -0.04 -0.04 3.93 3.75 1k85A20 TYR 620 H -0.11 0.64 0.33 -0.55 8.29 8.60 1k85A20 TYR 620 HA -0.24 0.14 0.88 -0.75 4.56 4.58 1k85A20 TYR 620 HB2 -0.29 -0.01 0.03 -0.04 3.06 2.75 1k85A20 TYR 620 HB3 -0.82 -0.01 -0.09 -0.04 2.98 2.01 1k85A20 TYR 620 HD2 -0.04 -0.00 -0.10 -0.04 7.15 6.97 1k85A20 TYR 620 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 1k85A20 THR 621 H -0.20 0.18 0.07 -0.55 8.28 7.79 1k85A20 THR 621 HA -0.14 0.43 0.93 -0.75 4.39 4.87 1k85A20 THR 621 HB -0.05 0.01 -0.05 -0.04 4.32 4.19 1k85A20 THR 621 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.94 1k85A20 PHE 622 H -0.02 0.43 0.25 -0.55 8.34 8.45 1k85A20 PHE 622 HA 0.03 0.31 0.94 -0.75 4.62 5.14 1k85A20 PHE 622 HB2 0.01 -0.00 0.00 -0.04 3.15 3.11 1k85A20 PHE 622 HB3 -0.03 -0.03 -0.02 -0.04 3.06 2.94 1k85A20 PHE 622 HD2 0.02 0.10 -0.09 -0.04 7.28 7.27 1k85A20 PHE 622 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 1k85A20 PHE 622 HZ -0.19 0.03 -0.12 -0.04 7.32 6.99 1k85A20 THR 623 H 0.18 0.41 0.22 -0.55 8.28 8.54 1k85A20 THR 623 HA -0.00 0.18 0.55 -0.75 4.39 4.36 1k85A20 THR 623 HB 0.02 0.00 -0.11 -0.04 4.32 4.20 1k85A20 THR 623 HG23 0.00 0.21 -0.22 -0.04 1.22 1.17 1k85A20 VAL 624 H -0.19 0.16 0.07 -0.55 8.24 7.74 1k85A20 VAL 624 HA -0.30 0.14 0.77 -0.75 4.13 4.00 1k85A20 VAL 624 HB -0.93 0.05 -0.20 -0.04 2.12 1.00 1k85A20 VAL 624 HG13 -1.97 0.00 -0.26 -0.04 0.97 -1.30 1k85A20 VAL 624 HG23 -0.70 -0.01 -0.11 -0.04 0.95 0.09 1k85A20 LYS 625 H -0.10 0.22 0.00 -0.55 8.42 7.98 1k85A20 LYS 625 HA 0.05 0.23 0.80 -0.75 4.32 4.64 1k85A20 LYS 625 HB2 0.22 0.26 0.06 -0.04 1.87 2.38 1k85A20 LYS 625 HB3 0.14 -0.02 -0.14 -0.04 1.79 1.73 1k85A20 LYS 625 HG2 0.08 0.12 -0.12 -0.04 1.46 1.50 1k85A20 LYS 625 HG3 0.34 -0.06 -0.23 -0.04 1.46 1.47 1k85A20 LYS 625 HD2 0.17 -0.07 -0.15 -0.04 1.69 1.60 1k85A20 LYS 625 HD3 0.07 0.22 -0.28 -0.04 1.68 1.65 1k85A20 LYS 625 HE2 -0.01 -0.17 -0.26 -0.04 2.99 2.50 1k85A20 LYS 625 HE3 -0.11 -0.06 -0.12 -0.04 2.99 2.66 1k85A20 ALA 626 H 0.10 0.24 0.12 -0.55 8.40 8.31 1k85A20 ALA 626 HA -0.02 0.17 0.94 -0.75 4.34 4.67 1k85A20 ALA 626 HB3 0.15 -0.00 0.09 -0.04 1.41 1.60 1k85A20 LYS 627 H -0.16 0.54 0.43 -0.55 8.42 8.67 1k85A20 LYS 627 HA -0.03 0.21 1.06 -0.75 4.32 4.81 1k85A20 LYS 627 HB2 -0.03 0.05 0.01 -0.04 1.87 1.85 1k85A20 LYS 627 HB3 -0.02 0.01 -0.08 -0.04 1.79 1.66 1k85A20 LYS 627 HG2 -0.08 0.09 -0.02 -0.04 1.46 1.41 1k85A20 LYS 627 HG3 -0.07 -0.06 -0.13 -0.04 1.46 1.16 1k85A20 LYS 627 HD2 -0.03 0.02 -0.10 -0.04 1.69 1.55 1k85A20 LYS 627 HD3 -0.04 -0.04 -0.16 -0.04 1.68 1.40 1k85A20 LYS 627 HE2 -0.03 0.01 -0.17 -0.04 2.99 2.76 1k85A20 LYS 627 HE3 -0.03 0.01 -0.16 -0.04 2.99 2.77 1k85A20 ASP 628 H -0.03 0.23 0.21 -0.55 8.40 8.26 1k85A20 ASP 628 HA -0.05 0.09 1.05 -0.75 4.63 4.96 1k85A20 ASP 628 HB2 -0.02 0.06 -0.19 -0.04 2.71 2.51 1k85A20 ASP 628 HB3 -0.02 0.15 0.12 -0.04 2.70 2.91 1k85A20 ALA 629 H -0.03 0.53 0.16 -0.55 8.40 8.51 1k85A20 ALA 629 HA -0.02 0.10 0.58 -0.75 4.34 4.24 1k85A20 ALA 629 HB3 -0.02 0.03 0.17 -0.04 1.41 1.55 1k85A20 ALA 630 H -0.02 0.22 -0.32 -0.55 8.40 7.73 1k85A20 ALA 630 HA -0.02 0.14 0.57 -0.75 4.34 4.27 1k85A20 ALA 630 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 1k85A20 GLY 631 H -0.02 -0.12 0.11 -0.55 8.43 7.86 1k85A20 GLY 631 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 1k85A20 GLY 631 HA3 -0.04 0.26 0.91 -0.51 4.01 4.64 1k85A20 ASN 632 H -0.02 -0.09 0.13 -0.55 8.53 8.00 1k85A20 ASN 632 HA -0.01 0.24 0.95 -0.75 4.76 5.18 1k85A20 ASN 632 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.88 1k85A20 ASN 632 HB3 0.00 -0.06 -0.03 -0.04 2.79 2.66 1k85A20 ASN 632 HD21 -0.01 -0.08 -0.09 -0.04 7.03 6.82 1k85A20 ASN 632 HD22 -0.05 0.14 -0.14 -0.04 7.74 7.65 1k85A20 VAL 633 H 0.00 0.25 0.06 -0.55 8.24 8.00 1k85A20 VAL 633 HA 0.01 0.18 1.01 -0.75 4.13 4.57 1k85A20 VAL 633 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1k85A20 VAL 633 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 1k85A20 VAL 633 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.84 1k85A20 SER 634 H 0.02 0.51 0.25 -0.55 8.46 8.70 1k85A20 SER 634 HA 0.02 0.07 0.33 -0.75 4.49 4.16 1k85A20 SER 634 HB2 0.04 -0.18 0.08 -0.04 3.95 3.85 1k85A20 SER 634 HB3 0.04 0.01 -0.26 -0.04 3.93 3.67 1k85A20 ALA 635 H 0.03 0.00 0.16 -0.55 8.40 8.04 1k85A20 ALA 635 HA 0.00 0.14 0.56 -0.75 4.34 4.29 1k85A20 ALA 635 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1k85A20 ALA 636 H -0.02 0.08 0.15 -0.55 8.40 8.06 1k85A20 ALA 636 HA 0.00 0.19 0.62 -0.75 4.34 4.39 1k85A20 ALA 636 HB3 -0.06 0.00 0.02 -0.04 1.41 1.33 1k85A20 SER 637 H -0.04 0.42 0.23 -0.55 8.46 8.53 1k85A20 SER 637 HA -0.01 0.22 0.44 -0.75 4.49 4.38 1k85A20 SER 637 HB2 -0.13 0.09 0.06 -0.04 3.95 3.93 1k85A20 SER 637 HB3 -0.08 -0.01 -0.01 -0.04 3.93 3.79 1k85A20 ASN 638 H 0.00 -0.02 0.14 -0.55 8.53 8.11 1k85A20 ASN 638 HA 0.00 0.08 0.41 -0.75 4.76 4.50 1k85A20 ASN 638 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 1k85A20 ASN 638 HB3 0.02 -0.04 0.18 -0.04 2.79 2.90 1k85A20 ASN 638 HD21 0.04 0.05 -0.20 -0.04 7.03 6.89 1k85A20 ASN 638 HD22 0.03 0.20 -0.22 -0.04 7.74 7.71 1k85A20 ALA 639 H 0.00 0.07 0.16 -0.55 8.40 8.09 1k85A20 ALA 639 HA 0.02 0.32 0.60 -0.75 4.34 4.52 1k85A20 ALA 639 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1k85A20 VAL 640 H 0.05 0.45 0.22 -0.55 8.24 8.41 1k85A20 VAL 640 HA 0.05 0.17 0.91 -0.75 4.13 4.50 1k85A20 VAL 640 HB 0.12 0.00 -0.14 -0.04 2.12 2.06 1k85A20 VAL 640 HG13 0.07 0.02 -0.31 -0.04 0.97 0.71 1k85A20 VAL 640 HG23 0.19 -0.02 0.05 -0.04 0.95 1.12 1k85A20 SER 641 H 0.02 0.21 0.06 -0.55 8.46 8.20 1k85A20 SER 641 HA -0.02 0.16 0.68 -0.75 4.49 4.56 1k85A20 SER 641 HB2 -0.02 -0.00 -0.02 -0.04 3.95 3.87 1k85A20 SER 641 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 1k85A20 VAL 642 H 0.02 0.57 0.33 -0.55 8.24 8.61 1k85A20 VAL 642 HA 0.06 0.18 0.94 -0.75 4.13 4.56 1k85A20 VAL 642 HB 0.16 0.01 -0.09 -0.04 2.12 2.16 1k85A20 VAL 642 HG13 0.14 -0.01 -0.23 -0.04 0.97 0.83 1k85A20 VAL 642 HG23 0.30 0.01 0.07 -0.04 0.95 1.30 1k85A20 LYS 643 H 0.05 0.24 0.12 -0.55 8.42 8.27 1k85A20 LYS 643 HA -0.02 0.34 1.04 -0.75 4.32 4.93 1k85A20 LYS 643 HB2 0.00 0.01 0.08 -0.04 1.87 1.93 1k85A20 LYS 643 HB3 -0.01 -0.04 -0.08 -0.04 1.79 1.62 1k85A20 LYS 643 HG2 -0.05 0.02 -0.38 -0.04 1.46 1.01 1k85A20 LYS 643 HG3 -0.02 0.02 -0.15 -0.04 1.46 1.27 1k85A20 LYS 643 HD2 -0.08 0.03 -0.42 -0.04 1.69 1.17 1k85A20 LYS 643 HD3 -0.07 -0.01 -0.19 -0.04 1.68 1.36 1k85A20 LYS 643 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.79 1k85A20 LYS 643 HE3 -0.04 0.02 -0.17 -0.04 2.99 2.76 1k85A20 THR 644 H 0.05 0.53 0.12 -0.55 8.28 8.43 1k85A20 THR 644 HA 0.07 0.24 0.44 -0.75 4.39 4.39 1k85A20 THR 644 HB 0.09 -0.02 -0.02 -0.04 4.32 4.33 1k85A20 THR 644 HG23 0.19 0.03 -0.19 -0.04 1.22 1.20