============================================================================= 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 17.081 14.727 -3.435 -99.200 -91.000 HIS 5 0.900 12.465 14.413 -7.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zy0B1 HIS 472 HA 0.04 -0.06 0.20 -0.75 4.63 4.05 2zy0B1 HIS 472 HB2 -0.04 -0.05 0.15 -0.04 3.26 3.28 2zy0B1 HIS 472 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 2zy0B1 HIS 472 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2zy0B1 HIS 472 HE1 0.05 0.03 0.01 -0.04 7.75 7.79 2zy0B1 LYS 473 H 0.07 0.15 0.10 -0.55 8.42 8.19 2zy0B1 LYS 473 HA 0.10 0.12 0.34 -0.75 4.32 4.13 2zy0B1 LYS 473 HB2 0.04 -0.07 0.17 -0.04 1.87 1.97 2zy0B1 LYS 473 HB3 0.04 0.04 0.03 -0.04 1.79 1.85 2zy0B1 LYS 473 HG2 0.01 0.04 0.05 -0.04 1.46 1.53 2zy0B1 LYS 473 HG3 0.02 0.02 0.11 -0.04 1.46 1.57 2zy0B1 LYS 473 HD2 0.01 -0.02 0.05 -0.04 1.69 1.70 2zy0B1 LYS 473 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2zy0B1 LYS 473 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2zy0B1 LYS 473 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2zy0B1 ILE 474 H 0.06 0.11 -0.02 -0.55 8.25 7.85 2zy0B1 ILE 474 HA 0.04 0.08 0.28 -0.75 4.18 3.82 2zy0B1 ILE 474 HB 0.03 -0.00 0.05 -0.04 1.89 1.92 2zy0B1 ILE 474 HG12 0.02 0.05 0.03 -0.04 1.49 1.56 2zy0B1 ILE 474 HG13 0.03 -0.11 0.10 -0.04 1.21 1.19 2zy0B1 ILE 474 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 2zy0B1 ILE 474 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 2zy0B1 LEU 475 H 0.04 0.09 -0.25 -0.55 8.37 7.70 2zy0B1 LEU 475 HA -0.03 0.07 0.38 -0.75 4.35 4.01 2zy0B1 LEU 475 HB2 -0.05 -0.04 0.06 -0.04 1.64 1.57 2zy0B1 LEU 475 HB3 -0.13 0.12 0.05 -0.04 1.64 1.64 2zy0B1 LEU 475 HG -0.19 0.03 -0.14 -0.04 1.64 1.31 2zy0B1 LEU 475 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.83 2zy0B1 LEU 475 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.66 2zy0B1 HIS 476 H 0.05 0.43 -0.12 -0.55 8.41 8.23 2zy0B1 HIS 476 HA 0.02 0.04 0.42 -0.75 4.63 4.36 2zy0B1 HIS 476 HB2 0.03 0.16 0.17 -0.04 3.26 3.59 2zy0B1 HIS 476 HB3 0.02 -0.03 -0.02 -0.04 3.20 3.13 2zy0B1 HIS 476 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 2zy0B1 HIS 476 HE1 0.21 0.00 -0.01 -0.04 7.75 7.91 2zy0B1 ARG 477 H 0.10 0.45 -0.11 -0.55 8.46 8.35 2zy0B1 ARG 477 HA 0.05 0.02 0.48 -0.75 4.34 4.14 2zy0B1 ARG 477 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 2zy0B1 ARG 477 HB3 0.03 -0.03 0.02 -0.04 1.80 1.77 2zy0B1 ARG 477 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 2zy0B1 ARG 477 HG3 0.06 0.03 0.05 -0.04 1.67 1.77 2zy0B1 ARG 477 HD2 0.04 -0.04 -0.25 -0.04 3.22 2.93 2zy0B1 ARG 477 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2zy0B1 LEU 478 H 0.03 0.50 -0.16 -0.55 8.37 8.19 2zy0B1 LEU 478 HA 0.01 0.03 0.46 -0.75 4.35 4.10 2zy0B1 LEU 478 HB2 -0.00 0.07 0.13 -0.04 1.64 1.80 2zy0B1 LEU 478 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.60 2zy0B1 LEU 478 HG 0.01 0.09 0.04 -0.04 1.64 1.74 2zy0B1 LEU 478 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2zy0B1 LEU 478 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2zy0B1 LEU 479 H 0.01 0.39 -0.19 -0.55 8.37 8.04 2zy0B1 LEU 479 HA -0.00 0.11 0.63 -0.75 4.35 4.34 2zy0B1 LEU 479 HB2 -0.00 0.07 0.13 -0.04 1.64 1.79 2zy0B1 LEU 479 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2zy0B1 LEU 479 HG -0.04 0.02 -0.00 -0.04 1.64 1.57 2zy0B1 LEU 479 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2zy0B1 LEU 479 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.84 2zy0B1 GLN 480 H 0.03 0.24 -0.27 -0.55 8.47 7.93 2zy0B1 GLN 480 HA 0.03 0.00 0.38 -0.75 4.36 4.02 2zy0B1 GLN 480 HB2 0.05 0.00 0.13 -0.04 2.15 2.29 2zy0B1 GLN 480 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 2zy0B1 GLN 480 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 2zy0B1 GLN 480 HG3 0.02 0.00 -0.00 -0.04 2.39 2.37 2zy0B1 GLN 480 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 2zy0B1 GLN 480 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.60 2zy0B1 ASP 481 H 0.02 0.23 -0.13 -0.55 8.40 7.97 2zy0B1 ASP 481 HA 0.01 0.14 0.41 -0.75 4.63 4.44 2zy0B1 ASP 481 HB2 0.01 -0.00 0.05 -0.04 2.71 2.73 2zy0B1 ASP 481 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68