============================================================================= 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 -12.708 -27.051 17.764 -99.200 -91.000 HIS 6 0.900 -14.898 -26.473 23.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mznD1 LYS 1471 HA -0.23 0.01 0.22 -0.75 4.32 3.55 1mznD1 LYS 1471 HB2 -0.44 -0.08 0.05 -0.04 1.87 1.36 1mznD1 LYS 1471 HB3 -0.71 0.02 -0.05 -0.04 1.79 1.00 1mznD1 LYS 1471 HG2 -0.16 0.02 0.03 -0.04 1.46 1.30 1mznD1 LYS 1471 HG3 -0.17 -0.00 0.03 -0.04 1.46 1.28 1mznD1 LYS 1471 HD2 -0.11 0.01 -0.01 -0.04 1.69 1.55 1mznD1 LYS 1471 HD3 -0.07 0.02 0.00 -0.04 1.68 1.60 1mznD1 LYS 1471 HE2 -0.09 0.00 0.00 -0.04 2.99 2.87 1mznD1 LYS 1471 HE3 -0.08 -0.04 -0.00 -0.04 2.99 2.82 1mznD1 HIS 1472 H -0.33 0.21 -0.04 -0.55 8.41 7.70 1mznD1 HIS 1472 HA 0.02 0.19 0.87 -0.75 4.63 4.95 1mznD1 HIS 1472 HB2 0.36 -0.02 0.17 -0.04 3.26 3.74 1mznD1 HIS 1472 HB3 0.11 -0.08 0.12 -0.04 3.20 3.32 1mznD1 HIS 1472 HD2 0.23 0.01 -0.04 -0.04 6.97 7.13 1mznD1 HIS 1472 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 1mznD1 LYS 1473 H 0.00 0.27 -0.10 -0.55 8.42 8.04 1mznD1 LYS 1473 HA -0.02 0.08 0.34 -0.75 4.32 3.97 1mznD1 LYS 1473 HB2 0.02 -0.07 0.13 -0.04 1.87 1.90 1mznD1 LYS 1473 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 1mznD1 LYS 1473 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 1mznD1 LYS 1473 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 1mznD1 LYS 1473 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1mznD1 LYS 1473 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1mznD1 LYS 1473 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1mznD1 LYS 1473 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1mznD1 ILE 1474 H 0.06 0.10 -0.09 -0.55 8.25 7.77 1mznD1 ILE 1474 HA 0.04 0.09 0.37 -0.75 4.18 3.93 1mznD1 ILE 1474 HB 0.05 -0.05 0.09 -0.04 1.89 1.93 1mznD1 ILE 1474 HG12 0.03 0.05 0.03 -0.04 1.49 1.55 1mznD1 ILE 1474 HG13 0.04 -0.08 0.08 -0.04 1.21 1.20 1mznD1 ILE 1474 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1mznD1 ILE 1474 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1mznD1 LEU 1475 H 0.10 0.07 -0.10 -0.55 8.37 7.89 1mznD1 LEU 1475 HA 0.03 0.06 0.38 -0.75 4.35 4.06 1mznD1 LEU 1475 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 1mznD1 LEU 1475 HB3 0.13 0.03 0.10 -0.04 1.64 1.86 1mznD1 LEU 1475 HG -0.06 0.03 -0.18 -0.04 1.64 1.38 1mznD1 LEU 1475 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1mznD1 LEU 1475 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 1mznD1 HIS 1476 H 0.32 0.53 -0.12 -0.55 8.41 8.59 1mznD1 HIS 1476 HA 0.03 0.01 0.41 -0.75 4.63 4.33 1mznD1 HIS 1476 HB2 0.03 0.14 0.11 -0.04 3.26 3.51 1mznD1 HIS 1476 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.12 1mznD1 HIS 1476 HD2 0.02 0.01 -0.00 -0.04 6.97 6.95 1mznD1 HIS 1476 HE1 0.22 -0.01 -0.00 -0.04 7.75 7.91 1mznD1 ARG 1477 H 0.11 0.51 -0.07 -0.55 8.46 8.47 1mznD1 ARG 1477 HA 0.05 -0.05 0.42 -0.75 4.34 4.01 1mznD1 ARG 1477 HB2 0.04 0.08 0.18 -0.04 1.90 2.16 1mznD1 ARG 1477 HB3 0.03 -0.02 0.02 -0.04 1.80 1.79 1mznD1 ARG 1477 HG2 0.04 -0.07 0.05 -0.04 1.67 1.65 1mznD1 ARG 1477 HG3 0.06 0.38 0.19 -0.04 1.67 2.25 1mznD1 ARG 1477 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.09 1mznD1 ARG 1477 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 1mznD1 LEU 1478 H 0.04 0.47 -0.04 -0.55 8.37 8.29 1mznD1 LEU 1478 HA 0.01 0.06 0.33 -0.75 4.35 3.99 1mznD1 LEU 1478 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1mznD1 LEU 1478 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1mznD1 LEU 1478 HG 0.02 0.12 0.07 -0.04 1.64 1.82 1mznD1 LEU 1478 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1mznD1 LEU 1478 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1mznD1 LEU 1479 H 0.00 0.38 -0.29 -0.55 8.37 7.92 1mznD1 LEU 1479 HA -0.01 0.02 0.47 -0.75 4.35 4.07 1mznD1 LEU 1479 HB2 -0.05 0.07 0.20 -0.04 1.64 1.81 1mznD1 LEU 1479 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.49 1mznD1 LEU 1479 HG -0.04 0.05 0.04 -0.04 1.64 1.65 1mznD1 LEU 1479 HD13 -0.10 -0.04 -0.05 -0.04 0.93 0.71 1mznD1 LEU 1479 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1mznD1 GLN 1480 H 0.01 0.64 0.08 -0.55 8.47 8.65 1mznD1 GLN 1480 HA 0.01 -0.02 0.43 -0.75 4.36 4.03 1mznD1 GLN 1480 HB2 0.04 -0.03 0.13 -0.04 2.15 2.24 1mznD1 GLN 1480 HB3 0.04 -0.04 0.21 -0.04 2.02 2.18 1mznD1 GLN 1480 HG2 0.02 0.02 -0.20 -0.04 2.40 2.20 1mznD1 GLN 1480 HG3 0.02 -0.03 -0.00 -0.04 2.39 2.34 1mznD1 GLN 1480 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1mznD1 GLN 1480 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1mznD1 ASP 1481 H 0.02 0.25 0.04 -0.55 8.40 8.16 1mznD1 ASP 1481 HA 0.01 0.06 0.32 -0.75 4.63 4.27 1mznD1 ASP 1481 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 1mznD1 ASP 1481 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68