============================================================================= 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 1 0.900 -4.411 9.818 39.464 -99.200 -91.000 HIS 5 0.900 -10.953 11.465 43.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k74B1 HIS 630 HA 0.01 -0.05 0.19 -0.75 4.63 4.02 1k74B1 HIS 630 HB2 0.05 -0.06 0.13 -0.04 3.26 3.35 1k74B1 HIS 630 HB3 0.03 -0.05 0.02 -0.04 3.20 3.15 1k74B1 HIS 630 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1k74B1 HIS 630 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1k74B1 LYS 631 H 0.01 0.14 0.07 -0.55 8.42 8.09 1k74B1 LYS 631 HA 0.03 0.10 0.34 -0.75 4.32 4.04 1k74B1 ILE 632 H 0.05 0.10 -0.02 -0.55 8.25 7.83 1k74B1 ILE 632 HA 0.04 0.06 0.35 -0.75 4.18 3.88 1k74B1 ILE 632 HB 0.04 -0.06 0.09 -0.04 1.89 1.93 1k74B1 ILE 632 HG12 0.02 0.04 0.06 -0.04 1.49 1.57 1k74B1 ILE 632 HG13 0.03 -0.07 0.11 -0.04 1.21 1.23 1k74B1 ILE 632 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 1k74B1 ILE 632 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1k74B1 LEU 633 H 0.07 0.07 -0.16 -0.55 8.37 7.81 1k74B1 LEU 633 HA 0.02 0.03 0.34 -0.75 4.35 3.99 1k74B1 LEU 633 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 1k74B1 LEU 633 HB3 0.06 0.07 0.06 -0.04 1.64 1.78 1k74B1 LEU 633 HG -0.05 -0.01 -0.01 -0.04 1.64 1.52 1k74B1 LEU 633 HD13 -0.04 0.02 -0.24 -0.04 0.93 0.62 1k74B1 LEU 633 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1k74B1 HIS 634 H 0.18 0.56 -0.10 -0.55 8.41 8.51 1k74B1 HIS 634 HA 0.02 0.01 0.42 -0.75 4.63 4.33 1k74B1 HIS 634 HB2 0.08 0.02 0.09 -0.04 3.26 3.41 1k74B1 HIS 634 HB3 0.04 0.08 0.07 -0.04 3.20 3.35 1k74B1 HIS 634 HD2 0.02 0.01 -0.30 -0.04 6.97 6.66 1k74B1 HIS 634 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 1k74B1 ARG 635 H 0.13 0.62 -0.08 -0.55 8.46 8.58 1k74B1 ARG 635 HA 0.10 0.01 0.39 -0.75 4.34 4.09 1k74B1 ARG 635 HB2 0.07 0.18 0.12 -0.04 1.90 2.23 1k74B1 ARG 635 HB3 0.04 -0.02 0.11 -0.04 1.80 1.89 1k74B1 ARG 635 HG2 0.05 -0.00 -0.01 -0.04 1.67 1.67 1k74B1 ARG 635 HG3 0.06 -0.03 -0.01 -0.04 1.67 1.65 1k74B1 ARG 635 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.14 1k74B1 ARG 635 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.12 1k74B1 LEU 636 H 0.03 0.66 0.09 -0.55 8.37 8.60 1k74B1 LEU 636 HA 0.00 -0.03 0.32 -0.75 4.35 3.89 1k74B1 LEU 636 HB2 0.00 0.08 0.07 -0.04 1.64 1.75 1k74B1 LEU 636 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1k74B1 LEU 636 HG 0.02 0.17 0.07 -0.04 1.64 1.86 1k74B1 LEU 636 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 1k74B1 LEU 636 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1k74B1 LEU 637 H -0.04 0.36 -0.50 -0.55 8.37 7.64 1k74B1 LEU 637 HA -0.04 0.06 0.61 -0.75 4.35 4.22 1k74B1 LEU 637 HB2 -0.11 0.15 0.14 -0.04 1.64 1.78 1k74B1 LEU 637 HB3 -0.09 -0.06 0.02 -0.04 1.64 1.47 1k74B1 LEU 637 HG -0.04 -0.01 0.01 -0.04 1.64 1.57 1k74B1 LEU 637 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.78 1k74B1 LEU 637 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1k74B1 GLN 638 H -0.07 0.49 -0.09 -0.55 8.47 8.25 1k74B1 GLN 638 HA -0.06 0.16 0.79 -0.75 4.36 4.50 1k74B1 GLN 638 HB2 -0.04 -0.09 0.19 -0.04 2.15 2.17 1k74B1 GLN 638 HB3 -0.16 0.01 0.11 -0.04 2.02 1.94 1k74B1 GLN 638 HG2 -0.00 0.28 0.14 -0.04 2.40 2.78 1k74B1 GLN 638 HG3 0.01 -0.08 -0.04 -0.04 2.39 2.23 1k74B1 GLN 638 HE21 0.13 -0.06 -0.02 -0.04 6.97 6.97 1k74B1 GLN 638 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 1k74B1 GLU 639 H -0.02 0.25 -0.57 -0.55 8.60 7.71 1k74B1 GLU 639 HA -0.01 0.21 0.77 -0.75 4.29 4.52 1k74B1 GLU 639 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.03 1k74B1 GLU 639 HB3 -0.00 0.01 -0.11 -0.04 1.99 1.85 1k74B1 GLU 639 HG2 -0.01 0.21 -0.02 -0.04 2.34 2.48 1k74B1 GLU 639 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32