============================================================================= 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 7 0.900 1.941 -6.210 10.325 -99.200 -91.000 TYR 10 0.840 7.244 -7.475 7.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7lB8 GLU 582 HA 0.00 -0.01 0.20 -0.75 4.29 3.73 2k7lB8 GLU 582 HB2 0.00 0.02 0.06 -0.04 2.09 2.12 2k7lB8 GLU 582 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 2k7lB8 GLU 582 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.22 2k7lB8 GLU 582 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2k7lB8 ASP 583 H 0.00 0.22 0.04 -0.55 8.40 8.11 2k7lB8 ASP 583 HA -0.00 0.09 0.29 -0.75 4.63 4.25 2k7lB8 ASP 583 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 2k7lB8 ASP 583 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 2k7lB8 ASP 585 H -0.02 0.22 0.04 -0.55 8.40 8.09 2k7lB8 ASP 585 HA -0.10 -0.14 0.28 -0.75 4.63 3.92 2k7lB8 ASP 585 HB2 -0.03 0.08 -0.35 -0.04 2.71 2.38 2k7lB8 ASP 585 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81 2k7lB8 GLU 586 H -0.09 0.20 0.20 -0.55 8.60 8.35 2k7lB8 GLU 586 HA -0.03 0.21 0.71 -0.75 4.29 4.43 2k7lB8 GLU 586 HB2 0.05 0.06 0.05 -0.04 2.09 2.21 2k7lB8 GLU 586 HB3 0.02 0.07 0.07 -0.04 1.99 2.10 2k7lB8 GLU 586 HG2 -0.04 -0.13 0.18 -0.04 2.34 2.31 2k7lB8 GLU 586 HG3 -0.02 0.04 -0.08 -0.04 2.34 2.24 2k7lB8 ASP 587 H -0.12 0.09 0.11 -0.55 8.40 7.93 2k7lB8 ASP 587 HA -0.06 0.20 0.61 -0.75 4.63 4.63 2k7lB8 ASP 587 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 2k7lB8 ASP 587 HB3 -0.05 0.06 -0.06 -0.04 2.70 2.61 2k7lB8 ASP 588 H -0.23 0.01 -0.28 -0.55 8.40 7.34 2k7lB8 ASP 588 HA -0.06 0.11 0.35 -0.75 4.63 4.28 2k7lB8 ASP 588 HB2 -0.12 -0.05 0.07 -0.04 2.71 2.58 2k7lB8 ASP 588 HB3 -0.17 0.07 0.02 -0.04 2.70 2.58 2k7lB8 HIS 589 H -0.65 0.25 -0.26 -0.55 8.41 7.21 2k7lB8 HIS 589 HA -0.13 0.09 0.55 -0.75 4.63 4.37 2k7lB8 HIS 589 HB2 -0.33 0.01 0.04 -0.04 3.26 2.94 2k7lB8 HIS 589 HB3 0.21 0.03 0.07 -0.04 3.20 3.47 2k7lB8 HIS 589 HD2 0.05 -0.04 0.07 -0.04 6.97 7.00 2k7lB8 HIS 589 HE1 -0.03 -0.05 0.22 -0.04 7.75 7.85 2k7lB8 LEU 590 H -0.05 0.08 -0.58 -0.55 8.37 7.28 2k7lB8 LEU 590 HA -0.06 0.06 0.37 -0.75 4.35 3.97 2k7lB8 LEU 590 HB2 0.06 0.13 0.18 -0.04 1.64 1.97 2k7lB8 LEU 590 HB3 -0.03 0.09 0.19 -0.04 1.64 1.85 2k7lB8 LEU 590 HG -0.03 0.01 -0.16 -0.04 1.64 1.42 2k7lB8 LEU 590 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 2k7lB8 LEU 590 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 2k7lB8 ILE 591 H -0.08 0.34 -0.41 -0.55 8.25 7.56 2k7lB8 ILE 591 HA -0.03 0.14 0.66 -0.75 4.18 4.20 2k7lB8 ILE 591 HB 0.01 0.10 0.10 -0.04 1.89 2.06 2k7lB8 ILE 591 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2k7lB8 ILE 591 HG13 -0.03 0.13 0.00 -0.04 1.21 1.27 2k7lB8 ILE 591 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2k7lB8 ILE 591 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 2k7lB8 TYR 592 H -0.07 0.22 -0.09 -0.55 8.29 7.81 2k7lB8 TYR 592 HA 0.02 0.13 0.56 -0.75 4.56 4.51 2k7lB8 TYR 592 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 2k7lB8 TYR 592 HB3 0.02 0.05 0.14 -0.04 2.98 3.16 2k7lB8 TYR 592 HD2 0.04 -0.01 -0.34 -0.04 7.15 6.80 2k7lB8 TYR 592 HE2 0.07 -0.02 0.01 -0.04 6.85 6.87 2k7lB8 LEU 593 H -0.65 0.52 -0.05 -0.55 8.37 7.64 2k7lB8 LEU 593 HA 0.20 0.02 0.41 -0.75 4.35 4.23 2k7lB8 LEU 593 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.66 2k7lB8 LEU 593 HB3 -0.44 0.08 0.11 -0.04 1.64 1.35 2k7lB8 LEU 593 HG -0.13 -0.03 -0.05 -0.04 1.64 1.40 2k7lB8 LEU 593 HD13 -0.16 0.00 -0.04 -0.04 0.93 0.69 2k7lB8 LEU 593 HD23 -0.03 -0.01 -0.32 -0.04 0.89 0.49 2k7lB8 GLU 594 H -0.03 0.16 -0.91 -0.55 8.60 7.26 2k7lB8 GLU 594 HA -0.01 0.04 0.36 -0.75 4.29 3.93 2k7lB8 GLU 594 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.07 2k7lB8 GLU 594 HB3 -0.02 0.13 0.13 -0.04 1.99 2.19 2k7lB8 GLU 594 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 2k7lB8 GLU 594 HG3 0.01 -0.08 -0.21 -0.04 2.34 2.01 2k7lB8 GLU 595 H 0.06 0.41 -0.40 -0.55 8.60 8.13 2k7lB8 GLU 595 HA 0.03 0.01 0.32 -0.75 4.29 3.89 2k7lB8 GLU 595 HB2 0.04 0.19 -0.05 -0.04 2.09 2.23 2k7lB8 GLU 595 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 2k7lB8 GLU 595 HG2 0.07 -0.06 0.05 -0.04 2.34 2.37 2k7lB8 GLU 595 HG3 0.10 -0.01 0.14 -0.04 2.34 2.53 2k7lB8 ILE 596 H 0.08 0.27 -0.10 -0.55 8.25 7.96 2k7lB8 ILE 596 HA 0.04 0.02 0.29 -0.75 4.18 3.77 2k7lB8 ILE 596 HB 0.05 0.01 0.02 -0.04 1.89 1.92 2k7lB8 ILE 596 HG12 0.14 -0.10 0.06 -0.04 1.49 1.55 2k7lB8 ILE 596 HG13 0.09 0.06 0.15 -0.04 1.21 1.47 2k7lB8 ILE 596 HG23 0.07 -0.01 0.02 -0.04 0.93 0.97 2k7lB8 ILE 596 HD13 0.04 0.01 -0.12 -0.04 0.88 0.76 2k7lB8 LEU 597 H 0.03 0.16 -0.87 -0.55 8.37 7.14 2k7lB8 LEU 597 HA 0.01 0.04 0.45 -0.75 4.35 4.10 2k7lB8 LEU 597 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 2k7lB8 LEU 597 HB3 0.01 0.21 0.13 -0.04 1.64 1.95 2k7lB8 LEU 597 HG 0.01 0.04 -0.14 -0.04 1.64 1.50 2k7lB8 LEU 597 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2k7lB8 LEU 597 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2k7lB8 VAL 598 H 0.01 0.32 0.07 -0.55 8.24 8.09 2k7lB8 VAL 598 HA 0.01 0.19 0.75 -0.75 4.13 4.32 2k7lB8 VAL 598 HB 0.01 -0.02 0.21 -0.04 2.12 2.28 2k7lB8 VAL 598 HG13 0.01 0.07 -0.24 -0.04 0.97 0.77 2k7lB8 VAL 598 HG23 0.00 0.00 0.00 -0.04 0.95 0.92 2k7lB8 ARG 599 H 0.02 0.44 0.06 -0.55 8.46 8.42 2k7lB8 ARG 599 HA 0.01 0.19 0.80 -0.75 4.34 4.59 2k7lB8 ARG 599 HB2 0.02 0.21 -0.16 -0.04 1.90 1.92 2k7lB8 ARG 599 HB3 0.02 -0.07 0.16 -0.04 1.80 1.87 2k7lB8 ARG 599 HG2 0.01 0.04 0.07 -0.04 1.67 1.75 2k7lB8 ARG 599 HG3 0.01 -0.01 -0.28 -0.04 1.67 1.35 2k7lB8 ARG 599 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 2k7lB8 ARG 599 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 2k7lB8 VAL 600 H 0.01 0.13 -0.14 -0.55 8.24 7.70 2k7lB8 VAL 600 HA 0.02 0.14 0.55 -0.75 4.13 4.09 2k7lB8 VAL 600 HB 0.02 0.15 -0.22 -0.04 2.12 2.03 2k7lB8 VAL 600 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 2k7lB8 VAL 600 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88