============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 2 0.900 19.767 69.622 8.067 -99.200 -91.000 TYR 5 0.840 21.374 72.636 13.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ibfB1 ASN 563 HA -0.03 0.04 0.31 -0.75 4.76 4.32 2ibfB1 ASN 563 HB2 0.09 -0.01 0.11 -0.04 2.88 3.03 2ibfB1 ASN 563 HB3 0.02 0.05 -0.02 -0.04 2.79 2.80 2ibfB1 ASN 563 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 2ibfB1 ASN 563 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 2ibfB1 HIS 564 H 0.18 0.27 0.11 -0.55 8.41 8.42 2ibfB1 HIS 564 HA 0.21 0.13 0.68 -0.75 4.63 4.89 2ibfB1 HIS 564 HB2 0.04 0.03 0.14 -0.04 3.26 3.43 2ibfB1 HIS 564 HB3 0.03 0.03 0.18 -0.04 3.20 3.39 2ibfB1 HIS 564 HD2 -0.08 0.00 0.05 -0.04 6.97 6.90 2ibfB1 HIS 564 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 2ibfB1 ALA 565 H 0.06 0.13 -0.80 -0.55 8.40 7.24 2ibfB1 ALA 565 HA 0.08 0.16 0.75 -0.75 4.34 4.58 2ibfB1 ALA 565 HB3 0.03 0.05 0.02 -0.04 1.41 1.48 2ibfB1 ILE 566 H -0.01 0.26 -0.06 -0.55 8.25 7.89 2ibfB1 ILE 566 HA -0.06 0.04 0.42 -0.75 4.18 3.82 2ibfB1 ILE 566 HB -0.10 0.12 0.22 -0.04 1.89 2.09 2ibfB1 ILE 566 HG12 -0.17 0.02 0.02 -0.04 1.49 1.32 2ibfB1 ILE 566 HG13 -0.09 -0.04 0.10 -0.04 1.21 1.14 2ibfB1 ILE 566 HG23 -0.38 -0.02 -0.16 -0.04 0.93 0.33 2ibfB1 ILE 566 HD13 -0.08 0.01 0.05 -0.04 0.88 0.82 2ibfB1 TYR 567 H 0.14 0.10 -0.80 -0.55 8.29 7.18 2ibfB1 TYR 567 HA -0.01 0.09 0.39 -0.75 4.56 4.27 2ibfB1 TYR 567 HB2 0.01 0.11 -0.08 -0.04 3.06 3.06 2ibfB1 TYR 567 HB3 0.01 0.03 -0.03 -0.04 2.98 2.94 2ibfB1 TYR 567 HD2 -0.06 -0.01 0.00 -0.04 7.15 7.04 2ibfB1 TYR 567 HE2 -0.09 0.01 -0.01 -0.04 6.85 6.72 2ibfB1 GLU 568 H 0.10 0.20 -0.19 -0.55 8.60 8.17 2ibfB1 GLU 568 HA 0.06 0.06 0.47 -0.75 4.29 4.13 2ibfB1 GLU 568 HB2 0.06 -0.05 0.35 -0.04 2.09 2.40 2ibfB1 GLU 568 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 2ibfB1 GLU 568 HG2 0.05 0.03 0.09 -0.04 2.34 2.46 2ibfB1 GLU 568 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 2ibfB1 LYS 569 H 0.01 0.45 0.01 -0.55 8.42 8.34 2ibfB1 LYS 569 HA 0.01 0.02 0.40 -0.75 4.32 4.00 2ibfB1 LYS 569 HB2 -0.02 0.09 -0.01 -0.04 1.87 1.88 2ibfB1 LYS 569 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.81 2ibfB1 LYS 569 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 2ibfB1 LYS 569 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.35 2ibfB1 LYS 569 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 2ibfB1 LYS 569 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2ibfB1 LYS 569 HE2 0.01 -0.08 -0.06 -0.04 2.99 2.82 2ibfB1 LYS 569 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2ibfB1 ALA 570 H -0.01 0.40 -0.52 -0.55 8.40 7.73 2ibfB1 ALA 570 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 2ibfB1 ALA 570 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 2ibfB1 LYS 571 H 0.03 0.50 -0.28 -0.55 8.42 8.12 2ibfB1 LYS 571 HA 0.03 0.05 0.52 -0.75 4.32 4.16 2ibfB1 LYS 571 HB2 0.04 0.22 0.28 -0.04 1.87 2.37 2ibfB1 LYS 571 HB3 0.03 -0.05 -0.00 -0.04 1.79 1.72 2ibfB1 LYS 571 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2ibfB1 LYS 571 HG3 0.04 -0.03 0.06 -0.04 1.46 1.48 2ibfB1 LYS 571 HD2 0.05 -0.05 0.00 -0.04 1.69 1.66 2ibfB1 LYS 571 HD3 0.09 0.16 0.03 -0.04 1.68 1.92 2ibfB1 LYS 571 HE2 0.05 0.03 0.04 -0.04 2.99 3.07 2ibfB1 LYS 571 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2ibfB1 GLU 572 H 0.01 0.33 -0.22 -0.55 8.60 8.17 2ibfB1 GLU 572 HA 0.01 0.08 0.55 -0.75 4.29 4.17 2ibfB1 GLU 572 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 2ibfB1 GLU 572 HB3 0.01 -0.02 0.10 -0.04 1.99 2.03 2ibfB1 GLU 572 HG2 0.01 0.25 0.17 -0.04 2.34 2.74 2ibfB1 GLU 572 HG3 0.01 -0.12 0.10 -0.04 2.34 2.28 2ibfB1 VAL 573 H -0.00 0.54 -0.02 -0.55 8.24 8.20 2ibfB1 VAL 573 HA -0.00 0.05 0.60 -0.75 4.13 4.02 2ibfB1 VAL 573 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 2ibfB1 VAL 573 HG13 -0.01 0.11 0.10 -0.04 0.97 1.13 2ibfB1 VAL 573 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 2ibfB1 SER 574 H 0.00 0.36 -0.33 -0.55 8.46 7.94 2ibfB1 SER 574 HA 0.00 0.04 0.47 -0.75 4.49 4.25 2ibfB1 SER 574 HB2 0.01 -0.04 0.12 -0.04 3.95 3.99 2ibfB1 SER 574 HB3 0.01 0.22 0.30 -0.04 3.93 4.41 2ibfB1 SER 575 H 0.01 0.19 -0.52 -0.55 8.46 7.59 2ibfB1 SER 575 HA 0.01 0.10 0.64 -0.75 4.49 4.47 2ibfB1 SER 575 HB2 0.01 0.32 0.21 -0.04 3.95 4.45 2ibfB1 SER 575 HB3 0.01 0.02 0.12 -0.04 3.93 4.03 2ibfB1 ALA 576 H 0.00 0.57 0.02 -0.55 8.40 8.45 2ibfB1 ALA 576 HA 0.00 0.03 0.45 -0.75 4.34 4.07 2ibfB1 ALA 576 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 2ibfB1 LEU 577 H 0.00 0.54 -0.14 -0.55 8.37 8.22 2ibfB1 LEU 577 HA -0.00 -0.00 0.34 -0.75 4.35 3.93 2ibfB1 LEU 577 HB2 -0.00 0.28 0.18 -0.04 1.64 2.05 2ibfB1 LEU 577 HB3 0.00 0.06 -0.05 -0.04 1.64 1.61 2ibfB1 LEU 577 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 2ibfB1 LEU 577 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2ibfB1 LEU 577 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.90 2ibfB1 SER 578 H 0.00 0.18 -0.81 -0.55 8.46 7.28 2ibfB1 SER 578 HA 0.00 0.01 0.45 -0.75 4.49 4.20 2ibfB1 SER 578 HB2 0.00 0.24 0.26 -0.04 3.95 4.41 2ibfB1 SER 578 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 2ibfB1 LYS 579 H 0.00 0.57 0.08 -0.55 8.42 8.52 2ibfB1 LYS 579 HA 0.00 0.00 0.38 -0.75 4.32 3.95 2ibfB1 LYS 579 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 2ibfB1 LYS 579 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 2ibfB1 LYS 579 HG2 0.00 0.30 0.23 -0.04 1.46 1.95 2ibfB1 LYS 579 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 2ibfB1 LYS 579 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 2ibfB1 LYS 579 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2ibfB1 LYS 579 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2ibfB1 LYS 579 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2ibfB1 VAL 580 H 0.00 0.55 -0.19 -0.55 8.24 8.05 2ibfB1 VAL 580 HA 0.00 0.01 0.37 -0.75 4.13 3.76 2ibfB1 VAL 580 HB 0.00 0.09 0.10 -0.04 2.12 2.27 2ibfB1 VAL 580 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 2ibfB1 VAL 580 HG23 -0.00 -0.01 0.00 -0.04 0.95 0.90 2ibfB1 LEU 581 H 0.00 0.53 -0.16 -0.55 8.37 8.19 2ibfB1 LEU 581 HA 0.00 -0.00 0.43 -0.75 4.35 4.02 2ibfB1 LEU 581 HB2 0.00 0.21 0.28 -0.04 1.64 2.09 2ibfB1 LEU 581 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 2ibfB1 LEU 581 HG 0.00 -0.05 0.05 -0.04 1.64 1.59 2ibfB1 LEU 581 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 2ibfB1 LEU 581 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2ibfB1 SER 582 H 0.00 0.69 -0.09 -0.55 8.46 8.51 2ibfB1 SER 582 HA 0.00 0.01 0.61 -0.75 4.49 4.35 2ibfB1 SER 582 HB2 0.00 -0.04 0.16 -0.04 3.95 4.02 2ibfB1 SER 582 HB3 0.00 -0.03 0.09 -0.04 3.93 3.94 2ibfB1 LYS 583 H 0.00 0.41 -0.54 -0.55 8.42 7.74 2ibfB1 LYS 583 HA 0.00 0.09 0.66 -0.75 4.32 4.32 2ibfB1 LYS 583 HB2 0.00 0.17 0.15 -0.04 1.87 2.15 2ibfB1 LYS 583 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 2ibfB1 LYS 583 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 2ibfB1 LYS 583 HG3 0.00 -0.00 0.14 -0.04 1.46 1.56 2ibfB1 LYS 583 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2ibfB1 LYS 583 HD3 0.00 0.02 -0.04 -0.04 1.68 1.63 2ibfB1 LYS 583 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 2ibfB1 LYS 583 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2ibfB1 ILE 584 H 0.00 0.23 -0.45 -0.55 8.25 7.48 2ibfB1 ILE 584 HA 0.00 0.12 0.78 -0.75 4.18 4.32 2ibfB1 ILE 584 HB 0.00 -0.00 0.04 -0.04 1.89 1.89 2ibfB1 ILE 584 HG12 0.00 -0.07 -0.29 -0.04 1.49 1.09 2ibfB1 ILE 584 HG13 0.00 0.13 0.16 -0.04 1.21 1.46 2ibfB1 ILE 584 HG23 0.00 -0.03 0.08 -0.04 0.93 0.94 2ibfB1 ILE 584 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.75 2ibfB1 ASP 585 H 0.00 0.14 -0.24 -0.55 8.40 7.75 2ibfB1 ASP 585 HA 0.00 0.04 0.76 -0.75 4.63 4.67 2ibfB1 ASP 585 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 2ibfB1 ASP 585 HB3 0.00 -0.00 0.22 -0.04 2.70 2.88 2ibfB1 ASP 586 H 0.00 0.05 0.07 -0.55 8.40 7.97 2ibfB1 ASP 586 HA 0.00 0.12 0.51 -0.75 4.63 4.51 2ibfB1 ASP 586 HB2 0.00 -0.05 -0.10 -0.04 2.71 2.52 2ibfB1 ASP 586 HB3 0.00 0.11 0.04 -0.04 2.70 2.80 2ibfB1 THR 587 H 0.00 0.12 0.06 -0.55 8.28 7.91 2ibfB1 THR 587 HA 0.00 0.11 0.24 -0.75 4.39 3.99 2ibfB1 THR 587 HB 0.00 -0.01 -0.40 -0.04 4.32 3.87 2ibfB1 THR 587 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20