============================================================================= 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 1 0.900 19.630 0.709 5.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrwA5 HIS 1 HA 0.00 -0.00 0.25 -0.75 4.63 4.13 1zrwA5 HIS 1 HB2 0.00 -0.08 0.10 -0.04 3.26 3.25 1zrwA5 HIS 1 HB3 0.00 0.03 -0.00 -0.04 3.20 3.18 1zrwA5 HIS 1 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1zrwA5 HIS 1 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 1zrwA5 VAL 2 H 0.11 0.25 0.04 -0.55 8.24 8.09 1zrwA5 VAL 2 HA 0.04 0.05 0.48 -0.75 4.13 3.95 1zrwA5 VAL 2 HB 0.04 0.04 0.17 -0.04 2.12 2.33 1zrwA5 VAL 2 HG13 0.02 0.00 0.09 -0.04 0.97 1.04 1zrwA5 VAL 2 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 1zrwA5 ASP 3 H 0.02 0.43 -0.92 -0.55 8.40 7.38 1zrwA5 ASP 3 HA 0.00 0.25 0.90 -0.75 4.63 5.04 1zrwA5 ASP 3 HB2 -0.02 -0.12 0.10 -0.04 2.71 2.63 1zrwA5 ASP 3 HB3 -0.01 0.05 0.01 -0.04 2.70 2.71 1zrwA5 LYS 4 H -0.00 0.19 0.12 -0.55 8.42 8.17 1zrwA5 LYS 4 HA 0.00 0.13 0.43 -0.75 4.32 4.12 1zrwA5 LYS 4 HB2 -0.00 0.04 0.11 -0.04 1.87 1.98 1zrwA5 LYS 4 HB3 0.01 0.01 0.15 -0.04 1.79 1.91 1zrwA5 LYS 4 HG2 0.01 -0.02 -0.30 -0.04 1.46 1.11 1zrwA5 LYS 4 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 1zrwA5 LYS 4 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1zrwA5 LYS 4 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1zrwA5 LYS 4 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.86 1zrwA5 LYS 4 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1zrwA5 LYS 5 H 0.02 0.23 -0.01 -0.55 8.42 8.10 1zrwA5 LYS 5 HA 0.01 0.03 0.34 -0.75 4.32 3.95 1zrwA5 LYS 5 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 1zrwA5 LYS 5 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 1zrwA5 LYS 5 HG2 0.01 -0.04 -0.18 -0.04 1.46 1.21 1zrwA5 LYS 5 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1zrwA5 LYS 5 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1zrwA5 LYS 5 HD3 0.02 0.00 -0.09 -0.04 1.68 1.57 1zrwA5 LYS 5 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1zrwA5 LYS 5 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1zrwA5 VAL 6 H 0.01 0.12 -0.78 -0.55 8.24 7.05 1zrwA5 VAL 6 HA 0.01 0.02 0.34 -0.75 4.13 3.74 1zrwA5 VAL 6 HB 0.01 0.25 0.14 -0.04 2.12 2.47 1zrwA5 VAL 6 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 1zrwA5 VAL 6 HG23 0.01 -0.04 -0.21 -0.04 0.95 0.67 1zrwA5 ALA 7 H 0.01 0.33 0.36 -0.55 8.40 8.55 1zrwA5 ALA 7 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 1zrwA5 ALA 7 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 1zrwA5 ASP 8 H 0.00 0.83 -0.29 -0.55 8.40 8.39 1zrwA5 ASP 8 HA 0.00 0.00 0.33 -0.75 4.63 4.20 1zrwA5 ASP 8 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 1zrwA5 ASP 8 HB3 0.00 0.35 0.08 -0.04 2.70 3.09 1zrwA5 LYS 9 H 0.00 0.19 -0.70 -0.55 8.42 7.36 1zrwA5 LYS 9 HA 0.00 0.06 0.39 -0.75 4.32 4.01 1zrwA5 LYS 9 HB2 0.01 0.07 0.11 -0.04 1.87 2.01 1zrwA5 LYS 9 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 1zrwA5 LYS 9 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.39 1zrwA5 LYS 9 HG3 0.01 0.09 -0.09 -0.04 1.46 1.43 1zrwA5 LYS 9 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 1zrwA5 LYS 9 HD3 0.01 0.04 0.07 -0.04 1.68 1.75 1zrwA5 LYS 9 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1zrwA5 LYS 9 HE3 0.01 0.00 -0.01 -0.04 2.99 2.94 1zrwA5 VAL 10 H 0.00 0.15 -0.02 -0.55 8.24 7.83 1zrwA5 VAL 10 HA 0.00 0.03 0.42 -0.75 4.13 3.82 1zrwA5 VAL 10 HB 0.00 0.06 0.19 -0.04 2.12 2.32 1zrwA5 VAL 10 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1zrwA5 VAL 10 HG23 0.00 -0.00 0.12 -0.04 0.95 1.03 1zrwA5 LEU 11 H 0.00 0.69 -0.17 -0.55 8.37 8.35 1zrwA5 LEU 11 HA 0.00 -0.00 0.38 -0.75 4.35 3.97 1zrwA5 LEU 11 HB2 0.00 -0.03 0.00 -0.04 1.64 1.57 1zrwA5 LEU 11 HB3 0.00 0.11 0.05 -0.04 1.64 1.76 1zrwA5 LEU 11 HG 0.00 0.03 -0.20 -0.04 1.64 1.43 1zrwA5 LEU 11 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1zrwA5 LEU 11 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1zrwA5 LEU 12 H 0.00 0.52 -0.32 -0.55 8.37 8.03 1zrwA5 LEU 12 HA 0.00 0.00 0.44 -0.75 4.35 4.04 1zrwA5 LEU 12 HB2 0.00 0.15 0.17 -0.04 1.64 1.91 1zrwA5 LEU 12 HB3 0.00 0.03 0.27 -0.04 1.64 1.90 1zrwA5 LEU 12 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 1zrwA5 LEU 12 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1zrwA5 LEU 12 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1zrwA5 LEU 13 H 0.00 0.71 0.13 -0.55 8.37 8.66 1zrwA5 LEU 13 HA 0.00 0.03 0.39 -0.75 4.35 4.01 1zrwA5 LEU 13 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 1zrwA5 LEU 13 HB3 0.00 -0.02 0.12 -0.04 1.64 1.71 1zrwA5 LEU 13 HG 0.00 0.16 0.25 -0.04 1.64 2.00 1zrwA5 LEU 13 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 1zrwA5 LEU 13 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1zrwA5 LYS 14 H 0.00 0.65 -0.18 -0.55 8.42 8.33 1zrwA5 LYS 14 HA 0.00 0.06 0.52 -0.75 4.32 4.15 1zrwA5 LYS 14 HB2 0.00 0.08 0.14 -0.04 1.87 2.04 1zrwA5 LYS 14 HB3 0.00 -0.06 0.00 -0.04 1.79 1.70 1zrwA5 LYS 14 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1zrwA5 LYS 14 HG3 0.00 0.11 0.10 -0.04 1.46 1.63 1zrwA5 LYS 14 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1zrwA5 LYS 14 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.53 1zrwA5 LYS 14 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1zrwA5 LYS 14 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1zrwA5 GLN 15 H 0.00 0.66 -0.03 -0.55 8.47 8.56 1zrwA5 GLN 15 HA 0.00 -0.07 0.40 -0.75 4.36 3.94 1zrwA5 GLN 15 HB2 0.00 0.00 0.22 -0.04 2.15 2.33 1zrwA5 GLN 15 HB3 0.00 0.11 0.25 -0.04 2.02 2.34 1zrwA5 GLN 15 HG2 0.00 -0.01 -0.16 -0.04 2.40 2.19 1zrwA5 GLN 15 HG3 0.00 -0.08 0.07 -0.04 2.39 2.34 1zrwA5 GLN 15 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1zrwA5 GLN 15 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1zrwA5 LEU 16 H 0.00 0.57 -0.40 -0.55 8.37 7.99 1zrwA5 LEU 16 HA 0.00 -0.02 0.36 -0.75 4.35 3.93 1zrwA5 LEU 16 HB2 0.00 0.24 0.12 -0.04 1.64 1.95 1zrwA5 LEU 16 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 1zrwA5 LEU 16 HG 0.00 0.23 0.05 -0.04 1.64 1.89 1zrwA5 LEU 16 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1zrwA5 LEU 16 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 1zrwA5 ARG 17 H 0.00 0.36 -0.35 -0.55 8.46 7.92 1zrwA5 ARG 17 HA 0.00 0.07 0.42 -0.75 4.34 4.07 1zrwA5 ARG 17 HB2 0.00 0.09 0.17 -0.04 1.90 2.12 1zrwA5 ARG 17 HB3 0.00 -0.04 -0.00 -0.04 1.80 1.72 1zrwA5 ARG 17 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1zrwA5 ARG 17 HG3 0.00 0.29 0.18 -0.04 1.67 2.11 1zrwA5 ARG 17 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 1zrwA5 ARG 17 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1zrwA5 ILE 18 H 0.00 0.65 0.01 -0.55 8.25 8.36 1zrwA5 ILE 18 HA 0.00 -0.00 0.35 -0.75 4.18 3.78 1zrwA5 ILE 18 HB 0.00 0.07 0.18 -0.04 1.89 2.10 1zrwA5 ILE 18 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 1zrwA5 ILE 18 HG13 0.00 0.20 -0.15 -0.04 1.21 1.21 1zrwA5 ILE 18 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1zrwA5 ILE 18 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 1zrwA5 MET 19 H 0.00 0.85 -0.08 -0.55 8.47 8.69 1zrwA5 MET 19 HA 0.00 -0.03 0.40 -0.75 4.52 4.13 1zrwA5 MET 19 HB2 0.00 0.14 0.10 -0.04 2.15 2.35 1zrwA5 MET 19 HB3 0.00 -0.07 0.03 -0.04 2.03 1.95 1zrwA5 MET 19 HG2 0.00 0.20 0.06 -0.04 2.63 2.85 1zrwA5 MET 19 HG3 0.00 -0.05 -0.02 -0.04 2.56 2.45 1zrwA5 MET 19 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 1zrwA5 ARG 20 H 0.00 0.37 -0.48 -0.55 8.46 7.80 1zrwA5 ARG 20 HA 0.00 0.05 0.66 -0.75 4.34 4.30 1zrwA5 ARG 20 HB2 0.00 0.22 0.16 -0.04 1.90 2.24 1zrwA5 ARG 20 HB3 0.00 -0.04 0.16 -0.04 1.80 1.89 1zrwA5 ARG 20 HG2 0.00 -0.04 0.01 -0.04 1.67 1.59 1zrwA5 ARG 20 HG3 0.00 0.00 -0.01 -0.04 1.67 1.62 1zrwA5 ARG 20 HD2 0.00 0.13 -0.04 -0.04 3.22 3.27 1zrwA5 ARG 20 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.07 1zrwA5 LEU 21 H 0.00 0.41 -0.69 -0.55 8.37 7.54 1zrwA5 LEU 21 HA 0.00 0.06 0.36 -0.75 4.35 4.02 1zrwA5 LEU 21 HB2 0.00 -0.11 0.06 -0.04 1.64 1.55 1zrwA5 LEU 21 HB3 0.00 0.01 0.21 -0.04 1.64 1.82 1zrwA5 LEU 21 HG 0.00 0.14 0.12 -0.04 1.64 1.86 1zrwA5 LEU 21 HD13 0.00 -0.12 -0.09 -0.04 0.93 0.68 1zrwA5 LEU 21 HD23 0.00 -0.04 0.06 -0.04 0.89 0.87 1zrwA5 LEU 22 H 0.00 0.03 -0.43 -0.55 8.37 7.43 1zrwA5 LEU 22 HA 0.00 0.18 0.48 -0.75 4.35 4.26 1zrwA5 LEU 22 HB2 0.00 -0.14 0.00 -0.04 1.64 1.46 1zrwA5 LEU 22 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 1zrwA5 LEU 22 HG 0.00 0.11 -0.43 -0.04 1.64 1.27 1zrwA5 LEU 22 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1zrwA5 LEU 22 HD23 0.00 0.02 0.13 -0.04 0.89 1.01 1zrwA5 THR 23 H 0.00 0.09 0.09 -0.55 8.28 7.91 1zrwA5 THR 23 HA 0.00 -0.04 0.37 -0.75 4.39 3.96 1zrwA5 THR 23 HB 0.00 -0.01 0.15 -0.04 4.32 4.41 1zrwA5 THR 23 HG23 0.00 -0.01 0.13 -0.04 1.22 1.30 1zrwA5 ARG 24 H 0.00 0.03 -0.08 -0.55 8.46 7.86 1zrwA5 ARG 24 HA 0.00 0.18 0.38 -0.75 4.34 4.15 1zrwA5 ARG 24 HB2 0.00 -0.06 0.07 -0.04 1.90 1.86 1zrwA5 ARG 24 HB3 0.00 0.02 -0.00 -0.04 1.80 1.78 1zrwA5 ARG 24 HG2 0.00 0.01 -0.00 -0.04 1.67 1.63 1zrwA5 ARG 24 HG3 0.00 0.08 -0.02 -0.04 1.67 1.69 1zrwA5 ARG 24 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 1zrwA5 ARG 24 HD3 0.00 -0.11 -0.20 -0.04 3.22 2.87 1zrwA5 LEU 25 H 0.00 -0.01 -0.21 -0.55 8.37 7.61 1zrwA5 LEU 25 HA 0.00 0.01 0.11 -0.75 4.35 3.71 1zrwA5 LEU 25 HB2 0.00 0.29 0.19 -0.04 1.64 2.07 1zrwA5 LEU 25 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 1zrwA5 LEU 25 HG 0.00 0.34 -0.56 -0.04 1.64 1.38 1zrwA5 LEU 25 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1zrwA5 LEU 25 HD23 0.00 -0.04 -0.06 -0.04 0.89 0.74