============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bxlB1 GLY 572 HA2 0.00 -0.14 0.24 -0.51 4.01 3.60 1bxlB1 GLY 572 HA3 0.00 0.01 0.15 -0.51 4.01 3.66 1bxlB1 GLN 573 H 0.00 0.01 0.15 -0.55 8.47 8.08 1bxlB1 GLN 573 HA 0.00 0.23 0.83 -0.75 4.36 4.67 1bxlB1 GLN 573 HB2 0.00 -0.01 0.14 -0.04 2.15 2.24 1bxlB1 GLN 573 HB3 0.00 -0.05 -0.03 -0.04 2.02 1.90 1bxlB1 GLN 573 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 1bxlB1 GLN 573 HG3 0.00 0.05 0.07 -0.04 2.39 2.47 1bxlB1 GLN 573 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1bxlB1 GLN 573 HE22 0.00 0.02 -0.02 -0.04 7.69 7.64 1bxlB1 VAL 574 H 0.00 0.00 0.12 -0.55 8.24 7.82 1bxlB1 VAL 574 HA 0.00 -0.03 0.40 -0.75 4.13 3.74 1bxlB1 VAL 574 HB 0.00 0.02 0.07 -0.04 2.12 2.16 1bxlB1 VAL 574 HG13 0.00 0.02 0.07 -0.04 0.97 1.02 1bxlB1 VAL 574 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1bxlB1 GLY 575 H 0.00 0.07 0.15 -0.55 8.43 8.10 1bxlB1 GLY 575 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1bxlB1 GLY 575 HA3 0.00 0.28 0.65 -0.51 4.01 4.43 1bxlB1 ARG 576 H 0.00 0.65 -0.52 -0.55 8.46 8.03 1bxlB1 ARG 576 HA 0.00 0.09 0.45 -0.75 4.34 4.13 1bxlB1 ARG 576 HB2 0.00 0.27 0.16 -0.04 1.90 2.29 1bxlB1 ARG 576 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.72 1bxlB1 ARG 576 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 1bxlB1 ARG 576 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 1bxlB1 ARG 576 HD2 0.00 -0.04 0.10 -0.04 3.22 3.24 1bxlB1 ARG 576 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 1bxlB1 GLN 577 H 0.00 0.14 -0.17 -0.55 8.47 7.90 1bxlB1 GLN 577 HA 0.00 0.19 0.71 -0.75 4.36 4.51 1bxlB1 GLN 577 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 1bxlB1 GLN 577 HB3 0.00 0.02 -0.04 -0.04 2.02 1.97 1bxlB1 GLN 577 HG2 0.00 0.03 -0.01 -0.04 2.40 2.38 1bxlB1 GLN 577 HG3 0.00 0.05 -0.05 -0.04 2.39 2.35 1bxlB1 GLN 577 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 1bxlB1 GLN 577 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1bxlB1 LEU 578 H 0.00 -0.08 -0.18 -0.55 8.37 7.57 1bxlB1 LEU 578 HA 0.00 0.08 0.34 -0.75 4.35 4.01 1bxlB1 LEU 578 HB2 0.00 -0.17 0.18 -0.04 1.64 1.62 1bxlB1 LEU 578 HB3 0.00 0.13 -0.03 -0.04 1.64 1.70 1bxlB1 LEU 578 HG 0.00 0.05 0.08 -0.04 1.64 1.73 1bxlB1 LEU 578 HD13 0.00 -0.01 0.09 -0.04 0.93 0.97 1bxlB1 LEU 578 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 1bxlB1 ALA 579 H 0.00 0.19 -0.74 -0.55 8.40 7.30 1bxlB1 ALA 579 HA 0.00 0.12 0.57 -0.75 4.34 4.28 1bxlB1 ALA 579 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 1bxlB1 ILE 580 H 0.00 0.15 -0.19 -0.55 8.25 7.66 1bxlB1 ILE 580 HA 0.00 0.04 0.41 -0.75 4.18 3.88 1bxlB1 ILE 580 HB 0.00 0.08 0.29 -0.04 1.89 2.22 1bxlB1 ILE 580 HG12 0.00 -0.01 0.07 -0.04 1.49 1.50 1bxlB1 ILE 580 HG13 0.00 0.02 0.11 -0.04 1.21 1.30 1bxlB1 ILE 580 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1bxlB1 ILE 580 HD13 0.00 0.03 0.06 -0.04 0.88 0.93 1bxlB1 ILE 581 H 0.00 0.40 -0.14 -0.55 8.25 7.96 1bxlB1 ILE 581 HA 0.00 -0.00 0.31 -0.75 4.18 3.73 1bxlB1 ILE 581 HB 0.00 0.01 -0.02 -0.04 1.89 1.83 1bxlB1 ILE 581 HG12 0.00 0.02 -0.13 -0.04 1.49 1.33 1bxlB1 ILE 581 HG13 0.00 0.05 -0.18 -0.04 1.21 1.04 1bxlB1 ILE 581 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1bxlB1 ILE 581 HD13 0.00 -0.04 -0.01 -0.04 0.88 0.79 1bxlB1 GLY 582 H 0.00 0.16 -0.82 -0.55 8.43 7.23 1bxlB1 GLY 582 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 1bxlB1 GLY 582 HA3 0.00 0.05 0.24 -0.51 4.01 3.80 1bxlB1 ASP 583 H 0.00 0.42 -0.21 -0.55 8.40 8.06 1bxlB1 ASP 583 HA 0.00 0.01 0.37 -0.75 4.63 4.26 1bxlB1 ASP 583 HB2 0.00 0.03 0.17 -0.04 2.71 2.87 1bxlB1 ASP 583 HB3 0.00 -0.05 0.12 -0.04 2.70 2.73 1bxlB1 ASP 584 H 0.00 0.20 -0.10 -0.55 8.40 7.95 1bxlB1 ASP 584 HA 0.00 -0.01 0.37 -0.75 4.63 4.24 1bxlB1 ASP 584 HB2 0.00 -0.05 0.12 -0.04 2.71 2.74 1bxlB1 ASP 584 HB3 0.00 0.05 -0.03 -0.04 2.70 2.68 1bxlB1 ILE 585 H 0.00 0.34 -0.86 -0.55 8.25 7.18 1bxlB1 ILE 585 HA 0.00 0.12 0.80 -0.75 4.18 4.34 1bxlB1 ILE 585 HB 0.00 -0.10 0.13 -0.04 1.89 1.88 1bxlB1 ILE 585 HG12 0.00 -0.02 -0.17 -0.04 1.49 1.26 1bxlB1 ILE 585 HG13 0.00 0.18 0.00 -0.04 1.21 1.35 1bxlB1 ILE 585 HG23 0.00 0.01 -0.18 -0.04 0.93 0.71 1bxlB1 ILE 585 HD13 0.00 -0.05 -0.01 -0.04 0.88 0.78 1bxlB1 ASN 586 H 0.00 0.33 -0.11 -0.55 8.53 8.21 1bxlB1 ASN 586 HA 0.00 0.03 0.90 -0.75 4.76 4.93 1bxlB1 ASN 586 HB2 0.00 0.16 0.09 -0.04 2.88 3.08 1bxlB1 ASN 586 HB3 0.00 -0.02 0.22 -0.04 2.79 2.95 1bxlB1 ASN 586 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 1bxlB1 ASN 586 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.60 1bxlB1 ARG 587 H 0.00 0.17 0.03 -0.55 8.46 8.11 1bxlB1 ARG 587 HA 0.00 0.01 0.18 -0.75 4.34 3.78 1bxlB1 ARG 587 HB2 0.00 -0.05 -0.10 -0.04 1.90 1.72 1bxlB1 ARG 587 HB3 0.00 0.24 -0.12 -0.04 1.80 1.87 1bxlB1 ARG 587 HG2 0.00 -0.02 0.07 -0.04 1.67 1.68 1bxlB1 ARG 587 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 1bxlB1 ARG 587 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 1bxlB1 ARG 587 HD3 0.00 0.01 0.05 -0.04 3.22 3.25