============================================================================= 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 2 0.900 10.147 20.919 -0.880 -99.200 -91.000 HIS 6 0.900 11.872 14.265 -3.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wm0Y1 LYS 603 HA -0.03 0.03 0.18 -0.75 4.32 3.74 1wm0Y1 HIS 604 H -0.29 0.16 0.08 -0.55 8.41 7.82 1wm0Y1 HIS 604 HA 0.04 -0.04 0.34 -0.75 4.63 4.23 1wm0Y1 HIS 604 HB2 0.00 0.17 0.24 -0.04 3.26 3.64 1wm0Y1 HIS 604 HB3 -0.01 -0.14 0.17 -0.04 3.20 3.17 1wm0Y1 HIS 604 HD2 0.01 -0.04 0.05 -0.04 6.97 6.94 1wm0Y1 HIS 604 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1wm0Y1 LYS 605 H 0.08 0.14 -0.00 -0.55 8.42 8.08 1wm0Y1 LYS 605 HA 0.13 0.16 0.18 -0.75 4.32 4.03 1wm0Y1 LYS 605 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1wm0Y1 LYS 605 HB3 0.03 0.06 0.05 -0.04 1.79 1.90 1wm0Y1 LYS 605 HG2 0.01 0.08 -0.01 -0.04 1.46 1.50 1wm0Y1 LYS 605 HG3 0.03 -0.11 0.08 -0.04 1.46 1.41 1wm0Y1 LYS 605 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1wm0Y1 LYS 605 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 1wm0Y1 LYS 605 HE2 0.02 -0.07 0.04 -0.04 2.99 2.94 1wm0Y1 LYS 605 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1wm0Y1 ILE 606 H 0.08 0.05 -0.20 -0.55 8.25 7.63 1wm0Y1 ILE 606 HA 0.05 0.14 0.37 -0.75 4.18 3.98 1wm0Y1 ILE 606 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 1wm0Y1 ILE 606 HG12 0.03 0.06 -0.01 -0.04 1.49 1.53 1wm0Y1 ILE 606 HG13 0.04 -0.11 0.03 -0.04 1.21 1.13 1wm0Y1 ILE 606 HG23 0.02 0.03 -0.07 -0.04 0.93 0.87 1wm0Y1 ILE 606 HD13 0.03 0.02 0.01 -0.04 0.88 0.89 1wm0Y1 LEU 607 H 0.04 0.08 -0.04 -0.55 8.37 7.90 1wm0Y1 LEU 607 HA -0.02 0.07 0.47 -0.75 4.35 4.11 1wm0Y1 LEU 607 HB2 -0.03 0.03 0.09 -0.04 1.64 1.69 1wm0Y1 LEU 607 HB3 -0.12 0.08 -0.09 -0.04 1.64 1.47 1wm0Y1 LEU 607 HG -0.05 -0.07 0.04 -0.04 1.64 1.53 1wm0Y1 LEU 607 HD13 -0.19 0.01 0.00 -0.04 0.93 0.71 1wm0Y1 LEU 607 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 1wm0Y1 HIS 608 H 0.11 0.37 -0.39 -0.55 8.41 7.96 1wm0Y1 HIS 608 HA 0.02 0.03 0.36 -0.75 4.63 4.29 1wm0Y1 HIS 608 HB2 0.03 0.09 0.10 -0.04 3.26 3.44 1wm0Y1 HIS 608 HB3 0.02 -0.03 -0.03 -0.04 3.20 3.12 1wm0Y1 HIS 608 HD2 0.06 0.11 -0.13 -0.04 6.97 6.97 1wm0Y1 HIS 608 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69 1wm0Y1 ARG 609 H 0.10 0.37 -0.09 -0.55 8.46 8.29 1wm0Y1 ARG 609 HA 0.05 0.01 0.15 -0.75 4.34 3.81 1wm0Y1 ARG 609 HB2 0.04 -0.05 0.07 -0.04 1.90 1.92 1wm0Y1 ARG 609 HB3 0.05 0.13 0.20 -0.04 1.80 2.14 1wm0Y1 ARG 609 HG2 0.03 0.02 0.02 -0.04 1.67 1.69 1wm0Y1 ARG 609 HG3 0.02 -0.02 -0.15 -0.04 1.67 1.48 1wm0Y1 ARG 609 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1wm0Y1 ARG 609 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1wm0Y1 LEU 610 H 0.03 0.68 -0.06 -0.55 8.37 8.47 1wm0Y1 LEU 610 HA 0.01 -0.03 0.52 -0.75 4.35 4.09 1wm0Y1 LEU 610 HB2 -0.00 0.14 0.13 -0.04 1.64 1.86 1wm0Y1 LEU 610 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 1wm0Y1 LEU 610 HG 0.01 0.09 0.01 -0.04 1.64 1.71 1wm0Y1 LEU 610 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1wm0Y1 LEU 610 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1wm0Y1 LEU 611 H 0.02 0.55 -0.32 -0.55 8.37 8.07 1wm0Y1 LEU 611 HA 0.00 0.09 0.76 -0.75 4.35 4.44 1wm0Y1 LEU 611 HB2 0.02 0.06 0.20 -0.04 1.64 1.88 1wm0Y1 LEU 611 HB3 0.01 -0.08 0.20 -0.04 1.64 1.73 1wm0Y1 LEU 611 HG -0.03 0.09 -0.01 -0.04 1.64 1.65 1wm0Y1 LEU 611 HD13 -0.06 -0.03 0.00 -0.04 0.93 0.80 1wm0Y1 LEU 611 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 1wm0Y1 GLN 612 H 0.02 0.33 -0.75 -0.55 8.47 7.52 1wm0Y1 GLN 612 HA 0.01 0.05 -0.07 -0.75 4.36 3.60 1wm0Y1 GLN 612 HB2 0.02 0.07 0.06 -0.04 2.15 2.26 1wm0Y1 GLN 612 HB3 0.01 -0.08 0.08 -0.04 2.02 1.99 1wm0Y1 GLN 612 HG2 0.02 -0.10 0.03 -0.04 2.40 2.31 1wm0Y1 GLN 612 HG3 0.02 0.05 0.21 -0.04 2.39 2.62 1wm0Y1 GLN 612 HE21 0.06 -0.05 -0.10 -0.04 6.97 6.85 1wm0Y1 GLN 612 HE22 0.03 -0.08 -0.01 -0.04 7.69 7.59