============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 12 0.900 -13.527 -6.390 8.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d5dA1 LYS 1 HA -0.00 -0.02 0.18 -0.75 4.32 3.73 1d5dA1 LYS 1 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1d5dA1 LYS 1 HB3 -0.00 -0.27 0.17 -0.04 1.79 1.65 1d5dA1 LYS 1 HG2 -0.00 -0.00 -0.07 -0.04 1.46 1.34 1d5dA1 LYS 1 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 1d5dA1 LYS 1 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1d5dA1 LYS 1 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1d5dA1 LYS 1 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1d5dA1 LYS 1 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1d5dA1 GLU 2 H -0.00 0.14 0.09 -0.55 8.60 8.29 1d5dA1 GLU 2 HA -0.00 0.09 0.79 -0.75 4.29 4.41 1d5dA1 GLU 2 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1d5dA1 GLU 2 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 1d5dA1 GLU 2 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1d5dA1 GLU 2 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.31 1d5dA1 THR 3 H 0.00 0.12 0.18 -0.55 8.28 8.04 1d5dA1 THR 3 HA 0.00 0.24 0.57 -0.75 4.39 4.45 1d5dA1 THR 3 HB 0.00 -0.01 0.17 -0.04 4.32 4.45 1d5dA1 THR 3 HG23 0.00 0.07 0.06 -0.04 1.22 1.31 1d5dA1 ALA 4 H 0.01 0.23 0.20 -0.55 8.40 8.29 1d5dA1 ALA 4 HA 0.01 0.14 0.42 -0.75 4.34 4.16 1d5dA1 ALA 4 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1d5dA1 ALA 5 H 0.01 0.06 -0.16 -0.55 8.40 7.76 1d5dA1 ALA 5 HA 0.02 0.16 0.51 -0.75 4.34 4.28 1d5dA1 ALA 5 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1d5dA1 ALA 6 H 0.01 0.03 -0.33 -0.55 8.40 7.56 1d5dA1 ALA 6 HA 0.01 0.12 0.49 -0.75 4.34 4.20 1d5dA1 ALA 6 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 1d5dA1 LYS 7 H 0.01 0.51 -0.13 -0.55 8.42 8.25 1d5dA1 LYS 7 HA -0.01 0.05 0.36 -0.75 4.32 3.96 1d5dA1 LYS 7 HB2 0.00 0.10 0.04 -0.04 1.87 1.98 1d5dA1 LYS 7 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 1d5dA1 LYS 7 HG2 -0.02 0.00 -0.11 -0.04 1.46 1.29 1d5dA1 LYS 7 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.40 1d5dA1 LYS 7 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1d5dA1 LYS 7 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1d5dA1 LYS 7 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1d5dA1 LYS 7 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 1d5dA1 MET 8 H 0.03 0.37 -0.28 -0.55 8.47 8.04 1d5dA1 MET 8 HA 0.13 0.04 0.37 -0.75 4.52 4.30 1d5dA1 MET 8 HB2 0.07 0.02 0.13 -0.04 2.15 2.33 1d5dA1 MET 8 HB3 0.05 0.10 0.15 -0.04 2.03 2.28 1d5dA1 MET 8 HG2 0.05 -0.01 -0.03 -0.04 2.63 2.59 1d5dA1 MET 8 HG3 0.10 0.00 -0.38 -0.04 2.56 2.24 1d5dA1 MET 8 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.99 1d5dA1 GLU 9 H 0.03 0.31 -0.33 -0.55 8.60 8.06 1d5dA1 GLU 9 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1d5dA1 GLU 9 HB2 0.01 0.10 0.13 -0.04 2.09 2.28 1d5dA1 GLU 9 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1d5dA1 GLU 9 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 1d5dA1 GLU 9 HG3 0.02 0.27 0.16 -0.04 2.34 2.75 1d5dA1 ARG 10 H -0.01 0.48 -0.11 -0.55 8.46 8.27 1d5dA1 ARG 10 HA -0.02 0.07 0.49 -0.75 4.34 4.13 1d5dA1 ARG 10 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.88 1d5dA1 ARG 10 HB3 -0.03 0.05 0.15 -0.04 1.80 1.93 1d5dA1 ARG 10 HG2 -0.04 0.04 -0.26 -0.04 1.67 1.37 1d5dA1 ARG 10 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.65 1d5dA1 ARG 10 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1d5dA1 ARG 10 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.12 1d5dA1 GLN 11 H -0.09 0.43 -0.24 -0.55 8.47 8.02 1d5dA1 GLN 11 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 1d5dA1 GLN 11 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1d5dA1 GLN 11 HA -0.16 0.11 0.66 -0.75 4.36 4.22 1d5dA1 GLN 11 HB2 -0.34 0.09 0.11 -0.04 2.15 1.96 1d5dA1 GLN 11 HB3 -0.70 -0.05 -0.05 -0.04 2.02 1.19 1d5dA1 GLN 11 HG2 -0.14 -0.01 0.00 -0.04 2.40 2.21 1d5dA1 GLN 11 HG3 -0.11 0.01 -0.02 -0.04 2.39 2.23 1d5dA1 HIS 12 H -0.07 0.41 -0.02 -0.55 8.41 8.20 1d5dA1 HIS 12 HA 0.00 0.24 1.04 -0.75 4.63 5.16 1d5dA1 HIS 12 HB2 0.00 0.04 0.02 -0.04 3.26 3.28 1d5dA1 HIS 12 HB3 0.00 -0.07 0.13 -0.04 3.20 3.22 1d5dA1 HIS 12 HD2 0.00 -0.01 0.06 -0.04 6.97 6.97 1d5dA1 HIS 12 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 1d5dA1 LEU 13 H 0.03 0.45 0.03 -0.55 8.37 8.34 1d5dA1 LEU 13 HA 0.04 0.12 1.05 -0.75 4.35 4.81 1d5dA1 LEU 13 HB2 0.04 -0.06 0.15 -0.04 1.64 1.73 1d5dA1 LEU 13 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 1d5dA1 LEU 13 HG 0.02 -0.03 0.00 -0.04 1.64 1.59 1d5dA1 LEU 13 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1d5dA1 LEU 13 HD23 0.02 -0.03 0.05 -0.04 0.89 0.90 1d5dA1 ASP 14 H 0.02 0.17 0.07 -0.55 8.40 8.12 1d5dA1 ASP 14 HA 0.01 0.21 0.51 -0.75 4.63 4.61 1d5dA1 ASP 14 HB2 0.01 0.11 -0.22 -0.04 2.71 2.57 1d5dA1 ASP 14 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.66