============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 1 0.900 33.563 51.483 8.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7bD1 HIS 604 HA 0.00 -0.06 0.24 -0.75 4.63 4.05 1x7bD1 HIS 604 HB2 0.00 -0.06 0.08 -0.04 3.26 3.25 1x7bD1 HIS 604 HB3 0.00 -0.06 0.01 -0.04 3.20 3.11 1x7bD1 HIS 604 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1x7bD1 HIS 604 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 1x7bD1 LYS 605 H 0.07 0.15 0.11 -0.55 8.42 8.19 1x7bD1 LYS 605 HA 0.03 0.14 0.44 -0.75 4.32 4.16 1x7bD1 LYS 605 HB2 0.02 0.05 0.13 -0.04 1.87 2.04 1x7bD1 LYS 605 HB3 0.03 -0.04 0.13 -0.04 1.79 1.86 1x7bD1 LYS 605 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1x7bD1 LYS 605 HG3 0.02 -0.01 -0.13 -0.04 1.46 1.29 1x7bD1 LYS 605 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1x7bD1 LYS 605 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1x7bD1 LYS 605 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1x7bD1 LYS 605 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1x7bD1 LEU 606 H 0.04 0.11 -0.03 -0.55 8.37 7.94 1x7bD1 LEU 606 HA 0.02 0.10 0.38 -0.75 4.35 4.09 1x7bD1 LEU 606 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1x7bD1 LEU 606 HB3 0.01 -0.05 0.08 -0.04 1.64 1.65 1x7bD1 LEU 606 HG 0.01 0.03 -0.27 -0.04 1.64 1.37 1x7bD1 LEU 606 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1x7bD1 LEU 606 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1x7bD1 VAL 607 H 0.06 0.07 -0.29 -0.55 8.24 7.54 1x7bD1 VAL 607 HA 0.03 0.07 0.36 -0.75 4.13 3.83 1x7bD1 VAL 607 HB 0.13 0.14 0.04 -0.04 2.12 2.39 1x7bD1 VAL 607 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 1x7bD1 VAL 607 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 1x7bD1 GLN 608 H 0.04 0.39 -0.27 -0.55 8.47 8.08 1x7bD1 GLN 608 HA 0.02 0.01 0.43 -0.75 4.36 4.06 1x7bD1 GLN 608 HB2 0.02 0.11 0.21 -0.04 2.15 2.45 1x7bD1 GLN 608 HB3 0.01 -0.04 -0.04 -0.04 2.02 1.91 1x7bD1 GLN 608 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.32 1x7bD1 GLN 608 HG3 0.01 0.32 0.07 -0.04 2.39 2.75 1x7bD1 GLN 608 HE21 -0.02 -0.05 -0.07 -0.04 6.97 6.78 1x7bD1 GLN 608 HE22 -0.04 0.05 -0.07 -0.04 7.69 7.59 1x7bD1 LEU 609 H 0.02 0.56 -0.02 -0.55 8.37 8.37 1x7bD1 LEU 609 HA 0.01 0.01 0.41 -0.75 4.35 4.03 1x7bD1 LEU 609 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 1x7bD1 LEU 609 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1x7bD1 LEU 609 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1x7bD1 LEU 609 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1x7bD1 LEU 609 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1x7bD1 LEU 610 H 0.01 0.35 -0.28 -0.55 8.37 7.91 1x7bD1 LEU 610 HA 0.01 0.08 0.53 -0.75 4.35 4.21 1x7bD1 LEU 610 HB2 0.01 0.05 0.13 -0.04 1.64 1.80 1x7bD1 LEU 610 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 1x7bD1 LEU 610 HG 0.01 0.01 0.01 -0.04 1.64 1.62 1x7bD1 LEU 610 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1x7bD1 LEU 610 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1x7bD1 THR 611 H 0.01 0.22 -0.15 -0.55 8.28 7.81 1x7bD1 THR 611 HA 0.01 0.24 1.07 -0.75 4.39 4.96 1x7bD1 THR 611 HB 0.01 -0.05 0.03 -0.04 4.32 4.26 1x7bD1 THR 611 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1x7bD1 THR 612 H 0.01 0.54 0.26 -0.55 8.28 8.54 1x7bD1 THR 612 HA 0.00 0.10 0.71 -0.75 4.39 4.45 1x7bD1 THR 612 HB 0.01 0.11 0.20 -0.04 4.32 4.59 1x7bD1 THR 612 HG23 0.00 -0.03 0.04 -0.04 1.22 1.20 1x7bD1 THR 613 H 0.01 0.24 -0.44 -0.55 8.28 7.54 1x7bD1 THR 613 HA 0.00 0.19 0.68 -0.75 4.39 4.51 1x7bD1 THR 613 HB 0.00 0.27 0.15 -0.04 4.32 4.70 1x7bD1 THR 613 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20