============================================================================= 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 33.747 50.036 3.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7jD1 HIS 604 HA 0.00 0.05 0.23 -0.75 4.63 4.15 1x7jD1 HIS 604 HB2 0.00 0.06 0.07 -0.04 3.26 3.35 1x7jD1 HIS 604 HB3 0.00 -0.08 0.13 -0.04 3.20 3.20 1x7jD1 HIS 604 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.90 1x7jD1 HIS 604 HE1 0.00 0.04 -0.04 -0.04 7.75 7.70 1x7jD1 LYS 605 H -0.02 0.20 0.14 -0.55 8.42 8.19 1x7jD1 LYS 605 HA -0.29 0.11 0.50 -0.75 4.32 3.89 1x7jD1 LYS 605 HB2 -0.08 0.03 0.12 -0.04 1.87 1.90 1x7jD1 LYS 605 HB3 -0.04 -0.01 0.12 -0.04 1.79 1.82 1x7jD1 LYS 605 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.41 1x7jD1 LYS 605 HG3 -0.06 0.00 -0.13 -0.04 1.46 1.24 1x7jD1 LYS 605 HD2 -0.13 -0.03 0.10 -0.04 1.69 1.59 1x7jD1 LYS 605 HD3 -0.09 0.01 0.03 -0.04 1.68 1.59 1x7jD1 LYS 605 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1x7jD1 LYS 605 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1x7jD1 LEU 606 H -0.02 0.15 -0.04 -0.55 8.37 7.92 1x7jD1 LEU 606 HA -0.02 0.12 0.48 -0.75 4.35 4.17 1x7jD1 LEU 606 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1x7jD1 LEU 606 HB3 0.00 0.02 0.09 -0.04 1.64 1.70 1x7jD1 LEU 606 HG -0.00 0.02 -0.24 -0.04 1.64 1.37 1x7jD1 LEU 606 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1x7jD1 LEU 606 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1x7jD1 VAL 607 H -0.01 0.15 -0.29 -0.55 8.24 7.54 1x7jD1 VAL 607 HA -0.00 0.08 0.37 -0.75 4.13 3.82 1x7jD1 VAL 607 HB 0.03 0.11 0.08 -0.04 2.12 2.30 1x7jD1 VAL 607 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1x7jD1 VAL 607 HG23 0.02 0.00 0.02 -0.04 0.95 0.96 1x7jD1 GLN 608 H -0.08 0.51 -0.26 -0.55 8.47 8.09 1x7jD1 GLN 608 HA -0.03 0.04 0.49 -0.75 4.36 4.11 1x7jD1 GLN 608 HB2 -0.06 -0.04 0.07 -0.04 2.15 2.07 1x7jD1 GLN 608 HB3 -0.11 0.06 0.11 -0.04 2.02 2.03 1x7jD1 GLN 608 HG2 -0.18 0.05 0.28 -0.04 2.40 2.51 1x7jD1 GLN 608 HG3 -0.09 0.02 -0.07 -0.04 2.39 2.20 1x7jD1 GLN 608 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.81 1x7jD1 GLN 608 HE22 -0.07 0.01 -0.04 -0.04 7.69 7.54 1x7jD1 LEU 609 H -0.05 0.42 -0.21 -0.55 8.37 7.99 1x7jD1 LEU 609 HA -0.03 0.01 0.46 -0.75 4.35 4.04 1x7jD1 LEU 609 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 1x7jD1 LEU 609 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 1x7jD1 LEU 609 HG -0.05 0.23 0.14 -0.04 1.64 1.92 1x7jD1 LEU 609 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 1x7jD1 LEU 609 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1x7jD1 LEU 610 H -0.02 0.32 -0.32 -0.55 8.37 7.81 1x7jD1 LEU 610 HA -0.01 0.10 0.53 -0.75 4.35 4.21 1x7jD1 LEU 610 HB2 -0.01 0.07 0.17 -0.04 1.64 1.82 1x7jD1 LEU 610 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 1x7jD1 LEU 610 HG -0.01 0.01 0.01 -0.04 1.64 1.62 1x7jD1 LEU 610 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1x7jD1 LEU 610 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1x7jD1 THR 611 H -0.01 0.33 -0.06 -0.55 8.28 8.00 1x7jD1 THR 611 HA -0.00 0.22 0.94 -0.75 4.39 4.79 1x7jD1 THR 611 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 1x7jD1 THR 611 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.13 1x7jD1 THR 612 H -0.01 0.54 0.12 -0.55 8.28 8.39 1x7jD1 THR 612 HA -0.00 0.12 0.78 -0.75 4.39 4.53 1x7jD1 THR 612 HB -0.02 0.24 0.16 -0.04 4.32 4.66 1x7jD1 THR 612 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.06 1x7jD1 THR 613 H -0.01 0.28 -0.11 -0.55 8.28 7.89 1x7jD1 THR 613 HA -0.01 0.12 0.48 -0.75 4.39 4.23 1x7jD1 THR 613 HB -0.01 0.37 0.18 -0.04 4.32 4.82 1x7jD1 THR 613 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.19