============================================================================= 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 -13.584 -6.542 8.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d5hA1 LYS 1 HA -0.00 -0.05 0.17 -0.75 4.32 3.69 1d5hA1 LYS 1 HB2 -0.00 0.00 0.04 -0.04 1.87 1.87 1d5hA1 LYS 1 HB3 -0.00 0.01 -0.08 -0.04 1.79 1.68 1d5hA1 LYS 1 HG2 -0.00 0.03 0.00 -0.04 1.46 1.45 1d5hA1 LYS 1 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1d5hA1 LYS 1 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1d5hA1 LYS 1 HD3 -0.00 0.04 0.03 -0.04 1.68 1.70 1d5hA1 LYS 1 HE2 -0.00 0.06 0.04 -0.04 2.99 3.04 1d5hA1 LYS 1 HE3 -0.00 -0.09 0.10 -0.04 2.99 2.96 1d5hA1 GLU 2 H -0.00 0.08 0.07 -0.55 8.60 8.20 1d5hA1 GLU 2 HA -0.00 -0.05 0.43 -0.75 4.29 3.92 1d5hA1 GLU 2 HB2 -0.00 0.01 0.12 -0.04 2.09 2.17 1d5hA1 GLU 2 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1d5hA1 GLU 2 HG2 -0.00 0.18 -0.16 -0.04 2.34 2.31 1d5hA1 GLU 2 HG3 -0.00 -0.05 -0.06 -0.04 2.34 2.19 1d5hA1 THR 3 H 0.00 0.07 0.22 -0.55 8.28 8.03 1d5hA1 THR 3 HA 0.00 0.23 0.52 -0.75 4.39 4.38 1d5hA1 THR 3 HB 0.00 -0.07 0.24 -0.04 4.32 4.44 1d5hA1 THR 3 HG23 0.00 0.07 0.11 -0.04 1.22 1.36 1d5hA1 ALA 4 H 0.01 0.20 0.21 -0.55 8.40 8.27 1d5hA1 ALA 4 HA 0.01 0.19 0.54 -0.75 4.34 4.32 1d5hA1 ALA 4 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1d5hA1 ALA 5 H 0.01 0.07 -0.01 -0.55 8.40 7.92 1d5hA1 ALA 5 HA 0.02 0.18 0.57 -0.75 4.34 4.35 1d5hA1 ALA 5 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 1d5hA1 ALA 6 H 0.01 0.02 -0.23 -0.55 8.40 7.65 1d5hA1 ALA 6 HA 0.01 0.12 0.46 -0.75 4.34 4.17 1d5hA1 ALA 6 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1d5hA1 LYS 7 H 0.01 0.33 -0.34 -0.55 8.42 7.86 1d5hA1 LYS 7 HA -0.01 0.07 0.46 -0.75 4.32 4.08 1d5hA1 LYS 7 HB2 -0.00 0.13 0.06 -0.04 1.87 2.01 1d5hA1 LYS 7 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1d5hA1 LYS 7 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.22 1d5hA1 LYS 7 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.41 1d5hA1 LYS 7 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1d5hA1 LYS 7 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1d5hA1 LYS 7 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1d5hA1 LYS 7 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1d5hA1 ALA 8 H 0.03 0.41 -0.26 -0.55 8.40 8.03 1d5hA1 ALA 8 HA 0.12 0.05 0.40 -0.75 4.34 4.16 1d5hA1 ALA 8 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 1d5hA1 GLU 9 H 0.03 0.40 -0.25 -0.55 8.60 8.23 1d5hA1 GLU 9 HA 0.04 0.01 0.51 -0.75 4.29 4.10 1d5hA1 GLU 9 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 1d5hA1 GLU 9 HB3 0.01 -0.02 0.03 -0.04 1.99 1.98 1d5hA1 GLU 9 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1d5hA1 GLU 9 HG3 0.02 0.21 0.13 -0.04 2.34 2.66 1d5hA1 ARG 10 H -0.01 0.40 -0.25 -0.55 8.46 8.04 1d5hA1 ARG 10 HA -0.02 0.07 0.50 -0.75 4.34 4.14 1d5hA1 ARG 10 HB2 -0.02 -0.04 0.12 -0.04 1.90 1.92 1d5hA1 ARG 10 HB3 -0.03 0.07 0.20 -0.04 1.80 1.99 1d5hA1 ARG 10 HG2 -0.04 0.04 -0.24 -0.04 1.67 1.39 1d5hA1 ARG 10 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 1d5hA1 ARG 10 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1d5hA1 ARG 10 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1d5hA1 GLN 11 H -0.10 0.47 -0.15 -0.55 8.47 8.14 1d5hA1 GLN 11 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1d5hA1 GLN 11 HE22 -0.06 -0.00 -0.01 -0.04 7.69 7.58 1d5hA1 GLN 11 HA -0.16 0.12 0.59 -0.75 4.36 4.16 1d5hA1 GLN 11 HB2 -0.44 0.03 0.09 -0.04 2.15 1.79 1d5hA1 GLN 11 HB3 -0.56 -0.04 0.05 -0.04 2.02 1.43 1d5hA1 GLN 11 HG2 -0.13 -0.02 -0.00 -0.04 2.40 2.21 1d5hA1 GLN 11 HG3 -0.11 0.05 0.02 -0.04 2.39 2.31 1d5hA1 HIS 12 H -0.05 0.25 -0.26 -0.55 8.41 7.81 1d5hA1 HIS 12 HA 0.00 0.28 1.13 -0.75 4.63 5.28 1d5hA1 HIS 12 HB2 0.00 0.05 0.03 -0.04 3.26 3.30 1d5hA1 HIS 12 HB3 0.00 -0.07 0.07 -0.04 3.20 3.16 1d5hA1 HIS 12 HD2 0.00 -0.01 0.05 -0.04 6.97 6.96 1d5hA1 HIS 12 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.63 1d5hA1 MET 13 H 0.04 0.45 0.08 -0.55 8.47 8.49 1d5hA1 MET 13 HA 0.04 -0.01 0.73 -0.75 4.52 4.53 1d5hA1 MET 13 HB2 0.02 0.23 0.27 -0.04 2.15 2.62 1d5hA1 MET 13 HB3 0.02 -0.08 0.07 -0.04 2.03 2.00 1d5hA1 MET 13 HG2 0.05 -0.02 0.05 -0.04 2.63 2.67 1d5hA1 MET 13 HG3 0.02 -0.05 0.05 -0.04 2.56 2.54 1d5hA1 MET 13 HE3 0.01 -0.02 0.03 -0.04 2.10 2.08 1d5hA1 ASP 14 H 0.02 0.19 0.12 -0.55 8.40 8.19 1d5hA1 ASP 14 HA 0.01 0.25 0.21 -0.75 4.63 4.35 1d5hA1 ASP 14 HB2 0.01 0.13 -0.05 -0.04 2.71 2.75 1d5hA1 ASP 14 HB3 0.01 -0.01 0.06 -0.04 2.70 2.73