============================================================================= 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 65.364 46.300 11.279 -99.200 -91.000 HIS 6 0.900 60.320 46.337 7.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mv9B1 LYS 471 HA -0.25 0.01 0.17 -0.75 4.32 3.50 1mv9B1 LYS 471 HB2 -0.31 -0.01 0.07 -0.04 1.87 1.57 1mv9B1 LYS 471 HB3 -0.38 -0.04 0.10 -0.04 1.79 1.43 1mv9B1 LYS 471 HG2 -0.16 0.02 0.03 -0.04 1.46 1.31 1mv9B1 LYS 471 HG3 -0.14 0.02 0.03 -0.04 1.46 1.32 1mv9B1 LYS 471 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1mv9B1 LYS 471 HD3 -0.03 0.03 0.01 -0.04 1.68 1.64 1mv9B1 LYS 471 HE2 -0.11 0.01 0.00 -0.04 2.99 2.85 1mv9B1 LYS 471 HE3 -0.08 -0.04 0.00 -0.04 2.99 2.84 1mv9B1 HIS 472 H -0.08 0.17 0.00 -0.55 8.41 7.95 1mv9B1 HIS 472 HA 0.05 0.15 0.74 -0.75 4.63 4.82 1mv9B1 HIS 472 HB2 0.21 -0.01 0.21 -0.04 3.26 3.63 1mv9B1 HIS 472 HB3 0.08 -0.04 0.12 -0.04 3.20 3.32 1mv9B1 HIS 472 HD2 0.13 0.02 0.02 -0.04 6.97 7.10 1mv9B1 HIS 472 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 1mv9B1 LYS 473 H 0.03 0.44 -0.12 -0.55 8.42 8.22 1mv9B1 LYS 473 HA 0.02 0.08 0.27 -0.75 4.32 3.93 1mv9B1 LYS 473 HB2 -0.00 0.14 0.10 -0.04 1.87 2.07 1mv9B1 LYS 473 HB3 0.03 -0.11 0.14 -0.04 1.79 1.82 1mv9B1 LYS 473 HG2 0.02 -0.02 -0.16 -0.04 1.46 1.26 1mv9B1 LYS 473 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1mv9B1 LYS 473 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1mv9B1 LYS 473 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1mv9B1 LYS 473 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1mv9B1 LYS 473 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 1mv9B1 ILE 474 H 0.07 0.13 -0.03 -0.55 8.25 7.86 1mv9B1 ILE 474 HA 0.04 0.09 0.40 -0.75 4.18 3.95 1mv9B1 ILE 474 HB 0.05 -0.04 0.10 -0.04 1.89 1.96 1mv9B1 ILE 474 HG12 0.03 0.05 0.04 -0.04 1.49 1.56 1mv9B1 ILE 474 HG13 0.04 -0.07 0.09 -0.04 1.21 1.22 1mv9B1 ILE 474 HG23 0.02 0.02 -0.09 -0.04 0.93 0.85 1mv9B1 ILE 474 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1mv9B1 LEU 475 H 0.09 0.10 -0.12 -0.55 8.37 7.89 1mv9B1 LEU 475 HA 0.02 0.05 0.37 -0.75 4.35 4.04 1mv9B1 LEU 475 HB2 0.02 -0.03 0.10 -0.04 1.64 1.68 1mv9B1 LEU 475 HB3 0.07 0.08 0.10 -0.04 1.64 1.85 1mv9B1 LEU 475 HG -0.09 0.03 -0.17 -0.04 1.64 1.36 1mv9B1 LEU 475 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.90 1mv9B1 LEU 475 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.78 1mv9B1 HIS 476 H 0.24 0.50 -0.14 -0.55 8.41 8.46 1mv9B1 HIS 476 HA 0.03 0.03 0.42 -0.75 4.63 4.34 1mv9B1 HIS 476 HB2 0.03 0.12 0.07 -0.04 3.26 3.43 1mv9B1 HIS 476 HB3 0.02 -0.00 -0.07 -0.04 3.20 3.10 1mv9B1 HIS 476 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 1mv9B1 HIS 476 HE1 0.11 -0.07 0.02 -0.04 7.75 7.76 1mv9B1 ARG 477 H 0.11 0.55 -0.05 -0.55 8.46 8.52 1mv9B1 ARG 477 HA 0.05 0.01 0.41 -0.75 4.34 4.06 1mv9B1 ARG 477 HB2 0.04 0.10 0.17 -0.04 1.90 2.18 1mv9B1 ARG 477 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77 1mv9B1 ARG 477 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 1mv9B1 ARG 477 HG3 0.05 0.12 0.09 -0.04 1.67 1.89 1mv9B1 ARG 477 HD2 0.03 -0.05 -0.14 -0.04 3.22 3.01 1mv9B1 ARG 477 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1mv9B1 LEU 478 H 0.03 0.48 -0.15 -0.55 8.37 8.19 1mv9B1 LEU 478 HA 0.01 0.03 0.48 -0.75 4.35 4.12 1mv9B1 LEU 478 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1mv9B1 LEU 478 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1mv9B1 LEU 478 HG 0.02 0.13 0.05 -0.04 1.64 1.80 1mv9B1 LEU 478 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1mv9B1 LEU 478 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1mv9B1 LEU 479 H 0.00 0.47 -0.10 -0.55 8.37 8.20 1mv9B1 LEU 479 HA -0.01 0.04 0.50 -0.75 4.35 4.13 1mv9B1 LEU 479 HB2 -0.04 0.07 0.16 -0.04 1.64 1.78 1mv9B1 LEU 479 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1mv9B1 LEU 479 HG -0.04 0.07 0.07 -0.04 1.64 1.70 1mv9B1 LEU 479 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.71 1mv9B1 LEU 479 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1mv9B1 GLN 480 H 0.02 0.50 -0.14 -0.55 8.47 8.31 1mv9B1 GLN 480 HA 0.02 -0.00 0.42 -0.75 4.36 4.05 1mv9B1 GLN 480 HB2 0.05 -0.05 0.08 -0.04 2.15 2.19 1mv9B1 GLN 480 HB3 0.04 0.09 0.17 -0.04 2.02 2.27 1mv9B1 GLN 480 HG2 0.02 0.00 -0.10 -0.04 2.40 2.28 1mv9B1 GLN 480 HG3 0.03 -0.07 -0.03 -0.04 2.39 2.27 1mv9B1 GLN 480 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 1mv9B1 GLN 480 HE22 0.01 -0.01 -0.14 -0.04 7.69 7.51 1mv9B1 ASP 481 H 0.02 0.37 -0.23 -0.55 8.40 8.02 1mv9B1 ASP 481 HA 0.01 -0.00 0.15 -0.75 4.63 4.03 1mv9B1 ASP 481 HB2 0.01 0.14 0.08 -0.04 2.71 2.89 1mv9B1 ASP 481 HB3 0.01 -0.07 0.06 -0.04 2.70 2.66