============================================================================= 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 -24.830 1.047 1.370 -99.200 -91.000 TRP 24 1.040 -2.673 -4.657 -0.331 -99.200 -91.000 TRP6 24 1.020 -1.075 -3.619 -1.721 -99.200 -91.000 TYR 36 0.840 -6.789 -2.358 -2.783 -99.200 -91.000 TYR 39 0.840 -1.796 7.294 2.331 -99.200 -91.000 TYR 64 0.840 13.018 4.202 1.541 -99.200 -91.000 PHE 66 1.000 7.511 1.608 1.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k85A28 HIS 557 HA 0.00 -0.04 0.08 -0.75 4.63 3.92 1k85A28 HIS 557 HB2 0.00 -0.01 -0.02 -0.04 3.26 3.19 1k85A28 HIS 557 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 1k85A28 HIS 557 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 1k85A28 HIS 557 HE1 0.00 0.00 0.00 -0.04 7.75 7.72 1k85A28 MET 558 H 0.13 0.01 0.03 -0.55 8.47 8.09 1k85A28 MET 558 HA 0.04 -0.04 0.26 -0.75 4.52 4.03 1k85A28 MET 558 HB2 0.05 0.12 -0.46 -0.04 2.15 1.81 1k85A28 MET 558 HB3 0.03 -0.15 0.23 -0.04 2.03 2.10 1k85A28 MET 558 HG2 0.03 -0.03 0.05 -0.04 2.63 2.64 1k85A28 MET 558 HG3 0.04 -0.02 0.04 -0.04 2.56 2.58 1k85A28 MET 558 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1k85A28 ALA 559 H 0.02 0.04 0.09 -0.55 8.40 8.00 1k85A28 ALA 559 HA 0.01 0.02 0.10 -0.75 4.34 3.72 1k85A28 ALA 559 HB3 0.01 0.02 -0.18 -0.04 1.41 1.22 1k85A28 PRO 560 HA 0.01 0.19 0.41 -0.51 4.44 4.54 1k85A28 PRO 560 HB2 0.02 -0.34 0.20 -0.04 2.28 2.12 1k85A28 PRO 560 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.95 1k85A28 PRO 560 HG2 0.01 0.02 -0.11 -0.04 2.03 1.90 1k85A28 PRO 560 HG3 -0.03 -0.02 -0.31 -0.04 2.03 1.62 1k85A28 PRO 560 HD2 0.01 -0.01 -0.10 -0.04 3.68 3.54 1k85A28 PRO 560 HD3 -0.00 0.31 0.08 -0.04 3.65 4.00 1k85A28 THR 561 H 0.05 0.03 0.13 -0.55 8.28 7.94 1k85A28 THR 561 HA 0.04 0.25 0.97 -0.75 4.39 4.88 1k85A28 THR 561 HB 0.08 -0.06 0.09 -0.04 4.32 4.39 1k85A28 THR 561 HG23 0.04 0.07 0.01 -0.04 1.22 1.30 1k85A28 ALA 562 H 0.04 0.15 0.11 -0.55 8.40 8.15 1k85A28 ALA 562 HA 0.06 0.00 0.41 -0.75 4.34 4.06 1k85A28 ALA 562 HB3 0.03 0.07 -0.05 -0.04 1.41 1.41 1k85A28 PRO 563 HA 0.18 0.17 0.27 -0.51 4.44 4.55 1k85A28 PRO 563 HB2 -0.23 -0.08 -0.08 -0.04 2.28 1.85 1k85A28 PRO 563 HB3 -0.22 0.08 -0.13 -0.04 2.02 1.71 1k85A28 PRO 563 HG2 -0.17 -0.11 -0.53 -0.04 2.03 1.18 1k85A28 PRO 563 HG3 0.25 0.06 -0.16 -0.04 2.03 2.14 1k85A28 PRO 563 HD2 0.02 0.27 0.10 -0.04 3.68 4.03 1k85A28 PRO 563 HD3 0.15 0.05 0.18 -0.04 3.65 3.99 1k85A28 THR 564 H 0.13 0.34 0.18 -0.55 8.28 8.38 1k85A28 THR 564 HA 0.05 0.10 0.92 -0.75 4.39 4.71 1k85A28 THR 564 HB 0.05 0.08 0.02 -0.04 4.32 4.43 1k85A28 THR 564 HG23 0.07 0.01 0.03 -0.04 1.22 1.29 1k85A28 ASN 565 H 0.05 0.11 0.16 -0.55 8.53 8.30 1k85A28 ASN 565 HA 0.05 0.02 0.42 -0.75 4.76 4.50 1k85A28 ASN 565 HB2 0.06 0.05 -0.31 -0.04 2.88 2.64 1k85A28 ASN 565 HB3 0.06 0.03 0.20 -0.04 2.79 3.04 1k85A28 ASN 565 HD21 0.04 0.04 0.00 -0.04 7.03 7.07 1k85A28 ASN 565 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 1k85A28 LEU 566 H 0.06 0.00 0.09 -0.55 8.37 7.98 1k85A28 LEU 566 HA 0.21 0.22 0.75 -0.75 4.35 4.78 1k85A28 LEU 566 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.51 1k85A28 LEU 566 HB3 0.04 0.00 0.03 -0.04 1.64 1.67 1k85A28 LEU 566 HG 0.10 0.07 -0.13 -0.04 1.64 1.64 1k85A28 LEU 566 HD13 0.12 0.01 -0.12 -0.04 0.93 0.89 1k85A28 LEU 566 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.70 1k85A28 ALA 567 H 0.18 0.37 0.30 -0.55 8.40 8.71 1k85A28 ALA 567 HA 0.08 0.07 0.53 -0.75 4.34 4.27 1k85A28 ALA 567 HB3 0.06 0.06 -0.02 -0.04 1.41 1.47 1k85A28 SER 568 H 0.06 0.24 0.19 -0.55 8.46 8.41 1k85A28 SER 568 HA 0.06 0.13 1.02 -0.75 4.49 4.95 1k85A28 SER 568 HB2 0.07 0.02 -0.06 -0.04 3.95 3.94 1k85A28 SER 568 HB3 0.10 -0.02 -0.13 -0.04 3.93 3.84 1k85A28 THR 569 H 0.02 0.47 0.18 -0.55 8.28 8.40 1k85A28 THR 569 HA 0.01 0.23 0.97 -0.75 4.39 4.85 1k85A28 THR 569 HB -0.01 -0.03 0.12 -0.04 4.32 4.36 1k85A28 THR 569 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.12 1k85A28 ALA 570 H -0.00 0.15 0.18 -0.55 8.40 8.17 1k85A28 ALA 570 HA 0.00 0.15 0.65 -0.75 4.34 4.39 1k85A28 ALA 570 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1k85A28 GLN 571 H 0.02 0.33 0.27 -0.55 8.47 8.54 1k85A28 GLN 571 HA 0.02 0.13 1.11 -0.75 4.36 4.86 1k85A28 GLN 571 HB2 0.05 0.06 0.03 -0.04 2.15 2.25 1k85A28 GLN 571 HB3 0.06 0.02 0.03 -0.04 2.02 2.09 1k85A28 GLN 571 HG2 0.06 -0.06 -0.19 -0.04 2.40 2.18 1k85A28 GLN 571 HG3 0.03 -0.18 -0.67 -0.04 2.39 1.53 1k85A28 GLN 571 HE21 0.07 -0.09 -0.08 -0.04 6.97 6.84 1k85A28 GLN 571 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 1k85A28 THR 572 H 0.02 0.60 0.33 -0.55 8.28 8.69 1k85A28 THR 572 HA 0.03 0.24 0.90 -0.75 4.39 4.81 1k85A28 THR 572 HB 0.02 -0.22 0.24 -0.04 4.32 4.32 1k85A28 THR 572 HG23 0.01 0.05 -0.11 -0.04 1.22 1.13 1k85A28 THR 573 H 0.03 0.13 0.13 -0.55 8.28 8.02 1k85A28 THR 573 HA 0.06 0.30 0.69 -0.75 4.39 4.68 1k85A28 THR 573 HB 0.04 0.01 0.21 -0.04 4.32 4.53 1k85A28 THR 573 HG23 0.03 0.03 0.01 -0.04 1.22 1.26 1k85A28 SER 574 H 0.02 -0.02 -0.52 -0.55 8.46 7.39 1k85A28 SER 574 HA 0.02 0.29 0.59 -0.75 4.49 4.63 1k85A28 SER 574 HB2 0.01 -0.13 0.11 -0.04 3.95 3.90 1k85A28 SER 574 HB3 0.02 0.23 -0.11 -0.04 3.93 4.03 1k85A28 SER 575 H 0.00 -0.04 0.11 -0.55 8.46 7.99 1k85A28 SER 575 HA -0.03 0.64 1.11 -0.75 4.49 5.45 1k85A28 SER 575 HB2 -0.02 0.04 -0.08 -0.04 3.95 3.85 1k85A28 SER 575 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.87 1k85A28 ILE 576 H -0.06 0.25 0.32 -0.55 8.25 8.22 1k85A28 ILE 576 HA -0.02 0.25 0.97 -0.75 4.18 4.62 1k85A28 ILE 576 HB -0.02 0.06 -0.19 -0.04 1.89 1.70 1k85A28 ILE 576 HG12 -0.09 -0.03 -0.24 -0.04 1.49 1.09 1k85A28 ILE 576 HG13 0.01 0.01 0.01 -0.04 1.21 1.20 1k85A28 ILE 576 HG23 -0.28 0.00 -0.04 -0.04 0.93 0.57 1k85A28 ILE 576 HD13 0.06 0.00 -0.15 -0.04 0.88 0.75 1k85A28 THR 577 H -0.02 0.40 0.17 -0.55 8.28 8.28 1k85A28 THR 577 HA -0.03 0.40 1.07 -0.75 4.39 5.08 1k85A28 THR 577 HB -0.02 -0.20 0.26 -0.04 4.32 4.32 1k85A28 THR 577 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.02 1k85A28 LEU 578 H 0.03 0.43 0.28 -0.55 8.37 8.56 1k85A28 LEU 578 HA 0.08 0.15 1.01 -0.75 4.35 4.84 1k85A28 LEU 578 HB2 0.21 -0.06 0.05 -0.04 1.64 1.80 1k85A28 LEU 578 HB3 0.25 0.09 -0.02 -0.04 1.64 1.92 1k85A28 LEU 578 HG -0.18 -0.05 -0.18 -0.04 1.64 1.19 1k85A28 LEU 578 HD13 -0.32 -0.01 -0.14 -0.04 0.93 0.42 1k85A28 LEU 578 HD23 0.08 0.11 -0.07 -0.04 0.89 0.98 1k85A28 SER 579 H 0.14 0.47 0.20 -0.55 8.46 8.73 1k85A28 SER 579 HA -0.29 0.53 1.12 -0.75 4.49 5.09 1k85A28 SER 579 HB2 -0.08 -0.08 -0.15 -0.04 3.95 3.60 1k85A28 SER 579 HB3 -0.01 -0.03 -0.05 -0.04 3.93 3.80 1k85A28 TRP 580 H -0.63 0.47 0.30 -0.55 7.97 7.56 1k85A28 TRP 580 HA -0.04 0.32 0.70 -0.75 4.62 4.85 1k85A28 TRP 580 HB2 -0.05 0.07 -0.15 -0.04 3.23 3.05 1k85A28 TRP 580 HB3 -0.05 -0.09 -0.26 -0.04 3.23 2.80 1k85A28 TRP 580 HD1 -0.18 0.23 -0.54 -0.04 7.22 6.69 1k85A28 TRP 580 HE1 -1.06 0.00 -0.19 -0.04 10.20 8.92 1k85A28 TRP 580 HE3 -0.08 -0.10 -0.66 -0.04 7.59 6.72 1k85A28 TRP 580 HZ2 -0.25 0.02 -0.23 -0.04 7.44 6.94 1k85A28 TRP 580 HZ3 -0.10 -0.06 -0.42 -0.04 7.13 6.51 1k85A28 TRP 580 HH2 -0.08 0.05 -0.48 -0.04 7.19 6.64 1k85A28 THR 581 H 0.21 0.54 0.19 -0.55 8.28 8.67 1k85A28 THR 581 HA -0.05 0.00 0.70 -0.75 4.39 4.29 1k85A28 THR 581 HB 0.09 0.01 0.20 -0.04 4.32 4.58 1k85A28 THR 581 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 1k85A28 ALA 582 H -0.08 0.09 0.18 -0.55 8.40 8.04 1k85A28 ALA 582 HA 0.04 0.02 0.31 -0.75 4.34 3.96 1k85A28 ALA 582 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 1k85A28 SER 583 H 0.43 0.05 0.14 -0.55 8.46 8.53 1k85A28 SER 583 HA 0.16 0.17 0.33 -0.75 4.49 4.39 1k85A28 SER 583 HB2 0.13 -0.21 0.12 -0.04 3.95 3.95 1k85A28 SER 583 HB3 0.11 -0.11 0.29 -0.04 3.93 4.18 1k85A28 THR 584 H 0.07 0.13 0.13 -0.55 8.28 8.07 1k85A28 THR 584 HA 0.05 0.25 0.66 -0.75 4.39 4.59 1k85A28 THR 584 HB 0.03 0.04 0.15 -0.04 4.32 4.50 1k85A28 THR 584 HG23 0.04 0.02 -0.06 -0.04 1.22 1.19 1k85A28 ASP 585 H 0.05 -0.12 -0.34 -0.55 8.40 7.45 1k85A28 ASP 585 HA 0.02 0.34 0.89 -0.75 4.63 5.12 1k85A28 ASP 585 HB2 0.01 0.14 0.02 -0.04 2.71 2.84 1k85A28 ASP 585 HB3 0.02 0.07 -0.03 -0.04 2.70 2.71 1k85A28 ASN 586 H 0.04 -0.02 0.06 -0.55 8.53 8.07 1k85A28 ASN 586 HA 0.03 -0.02 0.36 -0.75 4.76 4.38 1k85A28 ASN 586 HB2 0.04 0.01 -0.29 -0.04 2.88 2.60 1k85A28 ASN 586 HB3 0.03 0.15 0.05 -0.04 2.79 2.97 1k85A28 ASN 586 HD21 0.02 -0.00 0.20 -0.04 7.03 7.21 1k85A28 ASN 586 HD22 0.03 0.03 0.05 -0.04 7.74 7.82 1k85A28 VAL 587 H 0.01 -0.09 -0.63 -0.55 8.24 6.99 1k85A28 VAL 587 HA 0.02 0.25 0.74 -0.75 4.13 4.38 1k85A28 VAL 587 HB 0.03 0.02 0.10 -0.04 2.12 2.22 1k85A28 VAL 587 HG13 0.01 0.06 -0.04 -0.04 0.97 0.95 1k85A28 VAL 587 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.79 1k85A28 GLY 588 H 0.00 -0.38 -0.10 -0.55 8.43 7.41 1k85A28 GLY 588 HA2 0.00 0.20 0.43 -0.51 4.01 4.13 1k85A28 GLY 588 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 1k85A28 VAL 589 H -0.01 -0.36 0.07 -0.55 8.24 7.39 1k85A28 VAL 589 HA -0.09 0.23 0.59 -0.75 4.13 4.10 1k85A28 VAL 589 HB -0.03 0.03 0.14 -0.04 2.12 2.22 1k85A28 VAL 589 HG13 -0.34 0.06 0.01 -0.04 0.97 0.65 1k85A28 VAL 589 HG23 -0.02 -0.06 0.09 -0.04 0.95 0.92 1k85A28 THR 590 H -0.11 0.33 0.43 -0.55 8.28 8.38 1k85A28 THR 590 HA -0.03 0.21 0.96 -0.75 4.39 4.77 1k85A28 THR 590 HB -0.02 0.03 -0.00 -0.04 4.32 4.28 1k85A28 THR 590 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 1k85A28 GLY 591 H -0.17 0.16 0.34 -0.55 8.43 8.22 1k85A28 GLY 591 HA2 0.02 0.09 0.76 -0.51 4.01 4.37 1k85A28 GLY 591 HA3 -0.01 0.11 0.42 -0.51 4.01 4.02 1k85A28 TYR 592 H 0.24 0.57 0.05 -0.55 8.29 8.60 1k85A28 TYR 592 HA 0.04 0.20 1.18 -0.75 4.56 5.22 1k85A28 TYR 592 HB2 0.37 -0.08 -0.05 -0.04 3.06 3.25 1k85A28 TYR 592 HB3 0.06 -0.01 -0.07 -0.04 2.98 2.92 1k85A28 TYR 592 HD2 0.16 -0.09 -0.33 -0.04 7.15 6.85 1k85A28 TYR 592 HE2 0.14 0.07 -0.06 -0.04 6.85 6.97 1k85A28 ASP 593 H -0.01 0.40 0.23 -0.55 8.40 8.48 1k85A28 ASP 593 HA -0.09 0.15 0.97 -0.75 4.63 4.90 1k85A28 ASP 593 HB2 -0.12 -0.03 0.09 -0.04 2.71 2.61 1k85A28 ASP 593 HB3 -0.38 0.02 -0.07 -0.04 2.70 2.22 1k85A28 VAL 594 H -0.16 0.41 0.26 -0.55 8.24 8.21 1k85A28 VAL 594 HA -0.20 0.25 1.03 -0.75 4.13 4.46 1k85A28 VAL 594 HB -0.27 -0.03 -0.09 -0.04 2.12 1.69 1k85A28 VAL 594 HG13 -0.08 0.06 -0.02 -0.04 0.97 0.89 1k85A28 VAL 594 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 1k85A28 TYR 595 H 0.09 0.73 0.33 -0.55 8.29 8.89 1k85A28 TYR 595 HA 0.03 0.04 0.68 -0.75 4.56 4.57 1k85A28 TYR 595 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1k85A28 TYR 595 HB3 0.02 -0.10 -0.22 -0.04 2.98 2.63 1k85A28 TYR 595 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.96 1k85A28 TYR 595 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.69 1k85A28 ASN 596 H 0.15 0.58 -0.10 -0.55 8.53 8.61 1k85A28 ASN 596 HA 0.25 0.15 0.91 -0.75 4.76 5.32 1k85A28 ASN 596 HB2 0.33 -0.12 -0.04 -0.04 2.88 3.02 1k85A28 ASN 596 HB3 0.14 0.20 0.16 -0.04 2.79 3.25 1k85A28 ASN 596 HD21 0.09 0.03 0.01 -0.04 7.03 7.12 1k85A28 ASN 596 HD22 0.04 0.00 -0.03 -0.04 7.74 7.71 1k85A28 GLY 597 H 0.04 0.41 0.07 -0.55 8.43 8.40 1k85A28 GLY 597 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 1k85A28 GLY 597 HA3 0.02 0.12 0.48 -0.51 4.01 4.12 1k85A28 THR 598 H 0.02 0.10 -0.04 -0.55 8.28 7.81 1k85A28 THR 598 HA -0.02 -0.02 0.21 -0.75 4.39 3.81 1k85A28 THR 598 HB -0.01 0.01 0.19 -0.04 4.32 4.46 1k85A28 THR 598 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.12 1k85A28 ALA 599 H 0.12 -0.09 -1.05 -0.55 8.40 6.83 1k85A28 ALA 599 HA 0.11 0.02 0.53 -0.75 4.34 4.24 1k85A28 ALA 599 HB3 0.06 0.07 -0.05 -0.04 1.41 1.45 1k85A28 LEU 600 H 0.20 0.13 0.02 -0.55 8.37 8.16 1k85A28 LEU 600 HA -0.04 -0.06 0.48 -0.75 4.35 3.98 1k85A28 LEU 600 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.53 1k85A28 LEU 600 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 1k85A28 LEU 600 HG -0.28 0.20 -0.06 -0.04 1.64 1.46 1k85A28 LEU 600 HD13 -0.31 -0.03 -0.12 -0.04 0.93 0.42 1k85A28 LEU 600 HD23 -0.07 0.01 -0.32 -0.04 0.89 0.48 1k85A28 ALA 601 H -0.05 0.49 0.33 -0.55 8.40 8.62 1k85A28 ALA 601 HA 0.01 0.24 0.98 -0.75 4.34 4.82 1k85A28 ALA 601 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1k85A28 THR 602 H -0.05 0.04 0.16 -0.55 8.28 7.89 1k85A28 THR 602 HA -0.02 0.21 0.77 -0.75 4.39 4.59 1k85A28 THR 602 HB -0.04 0.05 0.13 -0.04 4.32 4.42 1k85A28 THR 602 HG23 -0.04 -0.06 -0.19 -0.04 1.22 0.89 1k85A28 THR 603 H -0.01 0.20 0.16 -0.55 8.28 8.09 1k85A28 THR 603 HA -0.01 0.13 1.01 -0.75 4.39 4.77 1k85A28 THR 603 HB -0.00 -0.02 0.17 -0.04 4.32 4.42 1k85A28 THR 603 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.11 1k85A28 VAL 604 H 0.11 0.41 0.28 -0.55 8.24 8.49 1k85A28 VAL 604 HA 0.07 0.20 0.94 -0.75 4.13 4.59 1k85A28 VAL 604 HB 0.13 -0.37 0.31 -0.04 2.12 2.14 1k85A28 VAL 604 HG13 0.08 0.01 0.04 -0.04 0.97 1.06 1k85A28 VAL 604 HG23 0.42 0.05 0.01 -0.04 0.95 1.39 1k85A28 THR 605 H 0.12 -0.11 0.30 -0.55 8.28 8.04 1k85A28 THR 605 HA 0.23 -0.03 0.95 -0.75 4.39 4.78 1k85A28 THR 605 HB 0.08 0.15 0.21 -0.04 4.32 4.71 1k85A28 THR 605 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 1k85A28 GLY 606 H 0.08 -0.23 0.21 -0.55 8.43 7.95 1k85A28 GLY 606 HA2 0.02 0.30 0.85 -0.51 4.01 4.67 1k85A28 GLY 606 HA3 -0.10 -0.07 0.47 -0.51 4.01 3.81 1k85A28 THR 607 H -0.36 0.12 0.20 -0.55 8.28 7.68 1k85A28 THR 607 HA -1.64 0.24 0.84 -0.75 4.39 3.08 1k85A28 THR 607 HB -0.81 0.26 0.32 -0.04 4.32 4.06 1k85A28 THR 607 HG23 -0.37 -0.02 -0.00 -0.04 1.22 0.79 1k85A28 THR 608 H -0.49 -0.08 0.04 -0.55 8.28 7.20 1k85A28 THR 608 HA -0.43 0.66 1.10 -0.75 4.39 4.97 1k85A28 THR 608 HB -0.11 -0.03 0.02 -0.04 4.32 4.16 1k85A28 THR 608 HG23 -0.18 0.02 -0.09 -0.04 1.22 0.92 1k85A28 ALA 609 H 0.03 0.23 0.20 -0.55 8.40 8.31 1k85A28 ALA 609 HA 0.11 0.06 0.69 -0.75 4.34 4.45 1k85A28 ALA 609 HB3 0.27 0.03 -0.09 -0.04 1.41 1.58 1k85A28 THR 610 H 0.00 0.15 0.11 -0.55 8.28 8.00 1k85A28 THR 610 HA -0.05 0.53 1.11 -0.75 4.39 5.22 1k85A28 THR 610 HB -0.02 -0.00 0.12 -0.04 4.32 4.38 1k85A28 THR 610 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 1k85A28 ILE 611 H -0.09 0.42 0.32 -0.55 8.25 8.35 1k85A28 ILE 611 HA -0.06 0.14 0.99 -0.75 4.18 4.50 1k85A28 ILE 611 HB -0.20 -0.04 0.08 -0.04 1.89 1.69 1k85A28 ILE 611 HG12 -0.14 -0.03 -0.06 -0.04 1.49 1.22 1k85A28 ILE 611 HG13 -0.12 -0.00 -0.50 -0.04 1.21 0.54 1k85A28 ILE 611 HG23 -0.06 0.04 -0.11 -0.04 0.93 0.76 1k85A28 ILE 611 HD13 -0.52 0.02 -0.19 -0.04 0.88 0.15 1k85A28 SER 612 H -0.03 0.14 0.13 -0.55 8.46 8.15 1k85A28 SER 612 HA -0.03 0.26 0.85 -0.75 4.49 4.82 1k85A28 SER 612 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1k85A28 SER 612 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.83 1k85A28 GLY 613 H -0.01 0.04 0.14 -0.55 8.43 8.06 1k85A28 GLY 613 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1k85A28 GLY 613 HA3 0.00 0.06 0.46 -0.51 4.01 4.02 1k85A28 LEU 614 H 0.00 0.08 0.14 -0.55 8.37 8.04 1k85A28 LEU 614 HA -0.01 0.15 0.86 -0.75 4.35 4.60 1k85A28 LEU 614 HB2 -0.04 0.25 -0.23 -0.04 1.64 1.58 1k85A28 LEU 614 HB3 0.01 0.04 -0.31 -0.04 1.64 1.33 1k85A28 LEU 614 HG -0.69 -0.01 -0.15 -0.04 1.64 0.76 1k85A28 LEU 614 HD13 -0.25 0.02 -0.27 -0.04 0.93 0.38 1k85A28 LEU 614 HD23 -0.09 0.00 -0.28 -0.04 0.89 0.49 1k85A28 ALA 615 H 0.24 0.12 0.04 -0.55 8.40 8.25 1k85A28 ALA 615 HA 0.08 0.09 0.48 -0.75 4.34 4.23 1k85A28 ALA 615 HB3 0.11 0.01 0.01 -0.04 1.41 1.50 1k85A28 ALA 616 H 0.06 0.09 0.15 -0.55 8.40 8.16 1k85A28 ALA 616 HA 0.08 0.22 0.70 -0.75 4.34 4.59 1k85A28 ALA 616 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1k85A28 ASP 617 H 0.05 0.32 0.12 -0.55 8.40 8.35 1k85A28 ASP 617 HA 0.01 -0.07 0.27 -0.75 4.63 4.09 1k85A28 ASP 617 HB2 0.01 0.17 -0.14 -0.04 2.71 2.70 1k85A28 ASP 617 HB3 -0.00 -0.00 0.18 -0.04 2.70 2.83 1k85A28 THR 618 H 0.02 0.00 -0.11 -0.55 8.28 7.64 1k85A28 THR 618 HA -0.14 0.18 0.82 -0.75 4.39 4.49 1k85A28 THR 618 HB -0.34 0.01 -0.19 -0.04 4.32 3.75 1k85A28 THR 618 HG23 -0.31 0.04 -0.01 -0.04 1.22 0.89 1k85A28 SER 619 H -0.25 0.15 0.10 -0.55 8.46 7.91 1k85A28 SER 619 HA -0.15 0.19 0.62 -0.75 4.49 4.40 1k85A28 SER 619 HB2 -0.10 0.01 0.02 -0.04 3.95 3.83 1k85A28 SER 619 HB3 -0.16 -0.01 0.11 -0.04 3.93 3.83 1k85A28 TYR 620 H -0.07 0.42 0.26 -0.55 8.29 8.35 1k85A28 TYR 620 HA -0.24 0.14 0.81 -0.75 4.56 4.51 1k85A28 TYR 620 HB2 -0.16 -0.01 0.00 -0.04 3.06 2.86 1k85A28 TYR 620 HB3 -0.87 -0.03 -0.12 -0.04 2.98 1.92 1k85A28 TYR 620 HD2 -0.05 -0.02 -0.10 -0.04 7.15 6.93 1k85A28 TYR 620 HE2 0.02 0.07 -0.09 -0.04 6.85 6.82 1k85A28 THR 621 H -0.23 0.19 0.09 -0.55 8.28 7.78 1k85A28 THR 621 HA -0.15 0.52 1.05 -0.75 4.39 5.05 1k85A28 THR 621 HB -0.08 -0.07 0.06 -0.04 4.32 4.20 1k85A28 THR 621 HG23 -0.04 -0.00 -0.16 -0.04 1.22 0.98 1k85A28 PHE 622 H -0.02 0.47 0.29 -0.55 8.34 8.52 1k85A28 PHE 622 HA 0.03 0.36 1.05 -0.75 4.62 5.30 1k85A28 PHE 622 HB2 0.01 -0.02 0.01 -0.04 3.15 3.11 1k85A28 PHE 622 HB3 -0.02 -0.04 -0.02 -0.04 3.06 2.94 1k85A28 PHE 622 HD2 0.02 0.05 -0.12 -0.04 7.28 7.19 1k85A28 PHE 622 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.18 1k85A28 PHE 622 HZ -0.30 0.06 -0.16 -0.04 7.32 6.87 1k85A28 THR 623 H 0.19 0.33 0.20 -0.55 8.28 8.45 1k85A28 THR 623 HA 0.01 0.18 0.53 -0.75 4.39 4.36 1k85A28 THR 623 HB 0.06 -0.01 -0.08 -0.04 4.32 4.25 1k85A28 THR 623 HG23 0.01 0.04 -0.24 -0.04 1.22 0.99 1k85A28 VAL 624 H -0.17 0.17 0.10 -0.55 8.24 7.79 1k85A28 VAL 624 HA -0.28 0.17 0.84 -0.75 4.13 4.10 1k85A28 VAL 624 HB -0.88 0.06 -0.17 -0.04 2.12 1.09 1k85A28 VAL 624 HG13 -1.54 0.01 -0.21 -0.04 0.97 -0.80 1k85A28 VAL 624 HG23 -0.69 -0.00 -0.09 -0.04 0.95 0.12 1k85A28 LYS 625 H -0.12 0.27 0.10 -0.55 8.42 8.11 1k85A28 LYS 625 HA 0.04 0.24 0.85 -0.75 4.32 4.69 1k85A28 LYS 625 HB2 0.14 0.20 0.06 -0.04 1.87 2.23 1k85A28 LYS 625 HB3 0.11 -0.02 -0.12 -0.04 1.79 1.72 1k85A28 LYS 625 HG2 0.09 0.18 -0.06 -0.04 1.46 1.63 1k85A28 LYS 625 HG3 0.42 -0.08 -0.25 -0.04 1.46 1.51 1k85A28 LYS 625 HD2 0.18 -0.08 -0.17 -0.04 1.69 1.59 1k85A28 LYS 625 HD3 0.07 0.25 -0.40 -0.04 1.68 1.57 1k85A28 LYS 625 HE2 -0.01 -0.20 -0.44 -0.04 2.99 2.30 1k85A28 LYS 625 HE3 -0.07 -0.08 -0.16 -0.04 2.99 2.63 1k85A28 ALA 626 H 0.07 0.22 0.13 -0.55 8.40 8.28 1k85A28 ALA 626 HA -0.14 0.21 1.04 -0.75 4.34 4.70 1k85A28 ALA 626 HB3 0.10 -0.01 0.06 -0.04 1.41 1.53 1k85A28 LYS 627 H -0.20 0.54 0.42 -0.55 8.42 8.63 1k85A28 LYS 627 HA -0.04 0.21 1.03 -0.75 4.32 4.77 1k85A28 LYS 627 HB2 -0.04 0.07 -0.01 -0.04 1.87 1.85 1k85A28 LYS 627 HB3 -0.02 -0.00 -0.07 -0.04 1.79 1.66 1k85A28 LYS 627 HG2 -0.06 -0.09 -0.03 -0.04 1.46 1.24 1k85A28 LYS 627 HG3 -0.11 0.09 0.12 -0.04 1.46 1.52 1k85A28 LYS 627 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.55 1k85A28 LYS 627 HD3 -0.04 -0.02 -0.15 -0.04 1.68 1.44 1k85A28 LYS 627 HE2 -0.04 -0.03 -0.14 -0.04 2.99 2.74 1k85A28 LYS 627 HE3 -0.05 -0.01 -0.12 -0.04 2.99 2.77 1k85A28 ASP 628 H -0.03 0.33 0.16 -0.55 8.40 8.32 1k85A28 ASP 628 HA -0.05 0.20 0.83 -0.75 4.63 4.86 1k85A28 ASP 628 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 1k85A28 ASP 628 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.67 1k85A28 ALA 629 H -0.01 0.43 0.18 -0.55 8.40 8.46 1k85A28 ALA 629 HA -0.01 0.13 0.67 -0.75 4.34 4.38 1k85A28 ALA 629 HB3 -0.01 0.04 0.17 -0.04 1.41 1.57 1k85A28 ALA 630 H -0.01 -0.01 -0.70 -0.55 8.40 7.14 1k85A28 ALA 630 HA -0.00 0.24 0.68 -0.75 4.34 4.50 1k85A28 ALA 630 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1k85A28 GLY 631 H -0.00 0.13 0.01 -0.55 8.43 8.02 1k85A28 GLY 631 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 1k85A28 GLY 631 HA3 0.00 0.18 0.56 -0.51 4.01 4.24 1k85A28 ASN 632 H 0.00 -0.08 -0.24 -0.55 8.53 7.67 1k85A28 ASN 632 HA 0.01 0.23 0.87 -0.75 4.76 5.12 1k85A28 ASN 632 HB2 0.01 0.02 -0.22 -0.04 2.88 2.65 1k85A28 ASN 632 HB3 0.01 0.01 -0.22 -0.04 2.79 2.55 1k85A28 ASN 632 HD21 0.01 0.08 -0.18 -0.04 7.03 6.90 1k85A28 ASN 632 HD22 0.01 0.06 -0.16 -0.04 7.74 7.61 1k85A28 VAL 633 H 0.01 0.26 0.15 -0.55 8.24 8.12 1k85A28 VAL 633 HA 0.00 0.21 1.13 -0.75 4.13 4.72 1k85A28 VAL 633 HB 0.02 -0.09 -0.08 -0.04 2.12 1.93 1k85A28 VAL 633 HG13 0.04 0.01 0.00 -0.04 0.97 0.98 1k85A28 VAL 633 HG23 0.05 0.01 -0.17 -0.04 0.95 0.79 1k85A28 SER 634 H 0.02 0.55 0.24 -0.55 8.46 8.72 1k85A28 SER 634 HA 0.02 0.13 0.46 -0.75 4.49 4.35 1k85A28 SER 634 HB2 0.03 0.01 -0.18 -0.04 3.95 3.78 1k85A28 SER 634 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 1k85A28 ALA 635 H 0.02 0.01 0.14 -0.55 8.40 8.02 1k85A28 ALA 635 HA 0.00 0.16 0.56 -0.75 4.34 4.30 1k85A28 ALA 635 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1k85A28 ALA 636 H -0.02 0.09 0.15 -0.55 8.40 8.08 1k85A28 ALA 636 HA 0.02 0.22 0.71 -0.75 4.34 4.53 1k85A28 ALA 636 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 1k85A28 SER 637 H -0.03 0.34 0.23 -0.55 8.46 8.45 1k85A28 SER 637 HA -0.01 0.18 0.51 -0.75 4.49 4.41 1k85A28 SER 637 HB2 -0.12 0.12 0.13 -0.04 3.95 4.04 1k85A28 SER 637 HB3 -0.10 -0.25 0.12 -0.04 3.93 3.66 1k85A28 ASN 638 H -0.00 0.04 0.16 -0.55 8.53 8.18 1k85A28 ASN 638 HA 0.00 0.08 0.46 -0.75 4.76 4.55 1k85A28 ASN 638 HB2 0.02 -0.10 0.19 -0.04 2.88 2.95 1k85A28 ASN 638 HB3 0.02 0.04 -0.07 -0.04 2.79 2.74 1k85A28 ASN 638 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1k85A28 ASN 638 HD22 0.02 -0.06 0.08 -0.04 7.74 7.73 1k85A28 ALA 639 H 0.01 0.09 0.17 -0.55 8.40 8.12 1k85A28 ALA 639 HA 0.03 0.41 0.68 -0.75 4.34 4.70 1k85A28 ALA 639 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 1k85A28 VAL 640 H 0.07 0.49 0.31 -0.55 8.24 8.56 1k85A28 VAL 640 HA 0.05 0.14 0.80 -0.75 4.13 4.37 1k85A28 VAL 640 HB 0.10 0.05 -0.12 -0.04 2.12 2.11 1k85A28 VAL 640 HG13 0.26 0.03 0.03 -0.04 0.97 1.24 1k85A28 VAL 640 HG23 0.12 0.01 -0.25 -0.04 0.95 0.78 1k85A28 SER 641 H 0.03 0.19 0.10 -0.55 8.46 8.24 1k85A28 SER 641 HA -0.02 0.45 1.02 -0.75 4.49 5.19 1k85A28 SER 641 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 1k85A28 SER 641 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 1k85A28 VAL 642 H 0.07 0.47 0.17 -0.55 8.24 8.40 1k85A28 VAL 642 HA 0.08 0.16 0.79 -0.75 4.13 4.40 1k85A28 VAL 642 HB 0.15 0.03 -0.06 -0.04 2.12 2.19 1k85A28 VAL 642 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.89 1k85A28 VAL 642 HG23 0.33 0.02 -0.07 -0.04 0.95 1.19 1k85A28 LYS 643 H 0.07 0.19 0.11 -0.55 8.42 8.23 1k85A28 LYS 643 HA 0.04 0.26 0.89 -0.75 4.32 4.76 1k85A28 LYS 643 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 1k85A28 LYS 643 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.70 1k85A28 LYS 643 HG2 0.00 0.04 -0.20 -0.04 1.46 1.26 1k85A28 LYS 643 HG3 0.03 -0.05 -0.09 -0.04 1.46 1.31 1k85A28 LYS 643 HD2 0.01 0.03 -0.02 -0.04 1.69 1.68 1k85A28 LYS 643 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1k85A28 LYS 643 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1k85A28 LYS 643 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1k85A28 THR 644 H 0.11 0.50 0.08 -0.55 8.28 8.42 1k85A28 THR 644 HA 0.11 0.23 0.38 -0.75 4.39 4.35 1k85A28 THR 644 HB 0.14 0.03 0.14 -0.04 4.32 4.59 1k85A28 THR 644 HG23 0.27 -0.01 -0.14 -0.04 1.22 1.30