============================================================================= 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 18.112 -9.548 1.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrwA12 HIS 1 HA 0.00 -0.08 0.20 -0.75 4.63 4.00 1zrwA12 HIS 1 HB2 0.00 0.03 0.03 -0.04 3.26 3.28 1zrwA12 HIS 1 HB3 0.00 -0.16 -0.11 -0.04 3.20 2.89 1zrwA12 HIS 1 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1zrwA12 HIS 1 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1zrwA12 VAL 2 H 0.07 0.11 0.06 -0.55 8.24 7.93 1zrwA12 VAL 2 HA 0.03 0.08 0.37 -0.75 4.13 3.86 1zrwA12 VAL 2 HB 0.01 -0.06 0.10 -0.04 2.12 2.13 1zrwA12 VAL 2 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1zrwA12 VAL 2 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 1zrwA12 ASP 3 H 0.03 0.01 -0.41 -0.55 8.40 7.48 1zrwA12 ASP 3 HA 0.04 0.12 0.27 -0.75 4.63 4.31 1zrwA12 ASP 3 HB2 0.02 0.35 0.39 -0.04 2.71 3.43 1zrwA12 ASP 3 HB3 0.01 -0.07 -0.09 -0.04 2.70 2.50 1zrwA12 LYS 4 H 0.04 0.28 -0.00 -0.55 8.42 8.19 1zrwA12 LYS 4 HA -0.04 0.10 0.48 -0.75 4.32 4.11 1zrwA12 LYS 4 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 1zrwA12 LYS 4 HB3 0.03 0.04 0.21 -0.04 1.79 2.03 1zrwA12 LYS 4 HG2 0.00 0.04 0.05 -0.04 1.46 1.50 1zrwA12 LYS 4 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.45 1zrwA12 LYS 4 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.54 1zrwA12 LYS 4 HD3 -0.18 0.00 -0.01 -0.04 1.68 1.45 1zrwA12 LYS 4 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1zrwA12 LYS 4 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1zrwA12 LYS 5 H -0.01 0.70 -0.05 -0.55 8.42 8.51 1zrwA12 LYS 5 HA -0.00 0.09 0.53 -0.75 4.32 4.18 1zrwA12 LYS 5 HB2 0.01 0.16 -0.27 -0.04 1.87 1.72 1zrwA12 LYS 5 HB3 0.00 -0.01 -0.12 -0.04 1.79 1.62 1zrwA12 LYS 5 HG2 0.00 -0.02 0.06 -0.04 1.46 1.47 1zrwA12 LYS 5 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 1zrwA12 LYS 5 HD2 -0.00 -0.22 -0.31 -0.04 1.69 1.12 1zrwA12 LYS 5 HD3 0.00 0.05 -0.08 -0.04 1.68 1.61 1zrwA12 LYS 5 HE2 0.00 0.03 -0.30 -0.04 2.99 2.69 1zrwA12 LYS 5 HE3 0.00 0.01 -0.12 -0.04 2.99 2.84 1zrwA12 VAL 6 H -0.00 0.26 0.08 -0.55 8.24 8.03 1zrwA12 VAL 6 HA -0.00 0.02 0.43 -0.75 4.13 3.82 1zrwA12 VAL 6 HB -0.00 0.03 0.14 -0.04 2.12 2.25 1zrwA12 VAL 6 HG13 -0.01 0.03 0.15 -0.04 0.97 1.11 1zrwA12 VAL 6 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 1zrwA12 ALA 7 H -0.01 0.32 0.49 -0.55 8.40 8.66 1zrwA12 ALA 7 HA -0.01 0.06 0.39 -0.75 4.34 4.03 1zrwA12 ALA 7 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.34 1zrwA12 ASP 8 H -0.01 0.34 0.08 -0.55 8.40 8.26 1zrwA12 ASP 8 HA -0.01 0.08 0.39 -0.75 4.63 4.34 1zrwA12 ASP 8 HB2 -0.00 0.07 0.19 -0.04 2.71 2.92 1zrwA12 ASP 8 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1zrwA12 LYS 9 H -0.00 0.19 -0.11 -0.55 8.42 7.94 1zrwA12 LYS 9 HA -0.00 0.07 0.36 -0.75 4.32 3.99 1zrwA12 LYS 9 HB2 -0.00 0.04 0.08 -0.04 1.87 1.94 1zrwA12 LYS 9 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1zrwA12 LYS 9 HG2 -0.00 0.03 -0.21 -0.04 1.46 1.24 1zrwA12 LYS 9 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 1zrwA12 LYS 9 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 1zrwA12 LYS 9 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 1zrwA12 LYS 9 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.88 1zrwA12 LYS 9 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1zrwA12 VAL 10 H -0.00 0.19 -0.33 -0.55 8.24 7.54 1zrwA12 VAL 10 HA -0.00 0.04 0.34 -0.75 4.13 3.75 1zrwA12 VAL 10 HB -0.00 0.15 0.16 -0.04 2.12 2.39 1zrwA12 VAL 10 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 1zrwA12 VAL 10 HG23 -0.00 -0.03 0.06 -0.04 0.95 0.93 1zrwA12 LEU 11 H -0.00 0.28 -0.19 -0.55 8.37 7.91 1zrwA12 LEU 11 HA -0.00 0.15 0.39 -0.75 4.35 4.13 1zrwA12 LEU 11 HB2 -0.00 0.11 0.13 -0.04 1.64 1.83 1zrwA12 LEU 11 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.57 1zrwA12 LEU 11 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1zrwA12 LEU 11 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1zrwA12 LEU 11 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1zrwA12 LEU 12 H -0.00 0.57 -0.12 -0.55 8.37 8.27 1zrwA12 LEU 12 HA -0.00 -0.11 0.35 -0.75 4.35 3.83 1zrwA12 LEU 12 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.60 1zrwA12 LEU 12 HB3 -0.00 0.16 0.19 -0.04 1.64 1.94 1zrwA12 LEU 12 HG -0.00 0.03 -0.10 -0.04 1.64 1.53 1zrwA12 LEU 12 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1zrwA12 LEU 12 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1zrwA12 LEU 13 H -0.00 0.60 -0.38 -0.55 8.37 8.04 1zrwA12 LEU 13 HA -0.00 -0.03 0.39 -0.75 4.35 3.95 1zrwA12 LEU 13 HB2 -0.00 0.28 0.13 -0.04 1.64 2.00 1zrwA12 LEU 13 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.59 1zrwA12 LEU 13 HG -0.00 0.21 -0.02 -0.04 1.64 1.79 1zrwA12 LEU 13 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1zrwA12 LEU 13 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1zrwA12 LYS 14 H -0.00 0.42 -0.53 -0.55 8.42 7.76 1zrwA12 LYS 14 HA -0.00 -0.10 0.47 -0.75 4.32 3.94 1zrwA12 LYS 14 HB2 -0.00 0.16 -0.08 -0.04 1.87 1.91 1zrwA12 LYS 14 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.80 1zrwA12 LYS 14 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.27 1zrwA12 LYS 14 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.37 1zrwA12 LYS 14 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1zrwA12 LYS 14 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1zrwA12 LYS 14 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1zrwA12 LYS 14 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1zrwA12 GLN 15 H -0.00 -0.11 0.06 -0.55 8.47 7.88 1zrwA12 GLN 15 HA -0.00 0.11 0.51 -0.75 4.36 4.23 1zrwA12 GLN 15 HB2 -0.00 0.19 -0.01 -0.04 2.15 2.29 1zrwA12 GLN 15 HB3 -0.00 -0.09 -0.08 -0.04 2.02 1.81 1zrwA12 GLN 15 HG2 -0.00 -0.02 -0.19 -0.04 2.40 2.15 1zrwA12 GLN 15 HG3 -0.00 0.03 0.08 -0.04 2.39 2.45 1zrwA12 GLN 15 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 1zrwA12 GLN 15 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1zrwA12 LEU 16 H -0.00 0.26 0.15 -0.55 8.37 8.23 1zrwA12 LEU 16 HA -0.00 0.18 0.55 -0.75 4.35 4.33 1zrwA12 LEU 16 HB2 -0.00 0.00 0.15 -0.04 1.64 1.75 1zrwA12 LEU 16 HB3 -0.00 0.08 0.02 -0.04 1.64 1.70 1zrwA12 LEU 16 HG -0.00 0.04 0.02 -0.04 1.64 1.66 1zrwA12 LEU 16 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1zrwA12 LEU 16 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1zrwA12 ARG 17 H -0.00 0.12 0.04 -0.55 8.46 8.06 1zrwA12 ARG 17 HA -0.00 0.09 0.26 -0.75 4.34 3.94 1zrwA12 ARG 17 HB2 -0.00 0.02 0.05 -0.04 1.90 1.93 1zrwA12 ARG 17 HB3 -0.00 0.09 0.11 -0.04 1.80 1.95 1zrwA12 ARG 17 HG2 -0.00 0.25 0.03 -0.04 1.67 1.91 1zrwA12 ARG 17 HG3 -0.00 -0.38 -0.00 -0.04 1.67 1.24 1zrwA12 ARG 17 HD2 -0.00 0.04 -0.07 -0.04 3.22 3.15 1zrwA12 ARG 17 HD3 -0.00 0.00 -0.58 -0.04 3.22 2.60 1zrwA12 ILE 18 H -0.00 -0.04 -0.79 -0.55 8.25 6.87 1zrwA12 ILE 18 HA -0.00 0.04 0.35 -0.75 4.18 3.81 1zrwA12 ILE 18 HB -0.00 0.30 0.03 -0.04 1.89 2.18 1zrwA12 ILE 18 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 1zrwA12 ILE 18 HG13 -0.00 -0.23 -0.20 -0.04 1.21 0.74 1zrwA12 ILE 18 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1zrwA12 ILE 18 HD13 -0.00 0.06 -0.12 -0.04 0.88 0.78 1zrwA12 MET 19 H -0.00 0.35 -0.31 -0.55 8.47 7.96 1zrwA12 MET 19 HA -0.00 0.08 0.54 -0.75 4.52 4.39 1zrwA12 MET 19 HB2 -0.00 0.08 0.24 -0.04 2.15 2.42 1zrwA12 MET 19 HB3 -0.00 -0.04 0.21 -0.04 2.03 2.16 1zrwA12 MET 19 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 1zrwA12 MET 19 HG3 -0.00 0.07 0.08 -0.04 2.56 2.67 1zrwA12 MET 19 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 1zrwA12 ARG 20 H -0.00 0.39 -0.73 -0.55 8.46 7.57 1zrwA12 ARG 20 HA -0.00 0.06 0.46 -0.75 4.34 4.10 1zrwA12 ARG 20 HB2 -0.00 0.08 -0.44 -0.04 1.90 1.50 1zrwA12 ARG 20 HB3 -0.00 -0.14 -0.02 -0.04 1.80 1.60 1zrwA12 ARG 20 HG2 -0.00 0.12 0.13 -0.04 1.67 1.88 1zrwA12 ARG 20 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.56 1zrwA12 ARG 20 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 1zrwA12 ARG 20 HD3 -0.00 -0.12 -0.04 -0.04 3.22 3.01 1zrwA12 LEU 21 H -0.00 0.77 0.22 -0.55 8.37 8.81 1zrwA12 LEU 21 HA -0.00 0.01 0.34 -0.75 4.35 3.94 1zrwA12 LEU 21 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.76 1zrwA12 LEU 21 HB3 -0.00 0.03 0.11 -0.04 1.64 1.74 1zrwA12 LEU 21 HG -0.00 -0.10 -0.72 -0.04 1.64 0.77 1zrwA12 LEU 21 HD13 -0.00 0.04 -0.07 -0.04 0.93 0.86 1zrwA12 LEU 21 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1zrwA12 LEU 22 H -0.00 -0.01 -0.40 -0.55 8.37 7.41 1zrwA12 LEU 22 HA -0.00 -0.06 0.30 -0.75 4.35 3.84 1zrwA12 LEU 22 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 1zrwA12 LEU 22 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 1zrwA12 LEU 22 HG -0.00 -0.01 -0.04 -0.04 1.64 1.56 1zrwA12 LEU 22 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.59 1zrwA12 LEU 22 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1zrwA12 THR 23 H -0.00 -0.06 0.19 -0.55 8.28 7.86 1zrwA12 THR 23 HA -0.00 0.09 0.59 -0.75 4.39 4.31 1zrwA12 THR 23 HB -0.00 0.30 0.01 -0.04 4.32 4.59 1zrwA12 THR 23 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1zrwA12 ARG 24 H -0.00 0.16 0.14 -0.55 8.46 8.21 1zrwA12 ARG 24 HA -0.00 0.05 0.41 -0.75 4.34 4.05 1zrwA12 ARG 24 HB2 -0.00 -0.06 -0.10 -0.04 1.90 1.70 1zrwA12 ARG 24 HB3 -0.00 0.26 0.21 -0.04 1.80 2.23 1zrwA12 ARG 24 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1zrwA12 ARG 24 HG3 -0.00 -0.00 -0.12 -0.04 1.67 1.50 1zrwA12 ARG 24 HD2 -0.00 0.00 0.03 -0.04 3.22 3.22 1zrwA12 ARG 24 HD3 -0.00 0.02 0.14 -0.04 3.22 3.34 1zrwA12 LEU 25 H -0.00 0.51 -0.93 -0.55 8.37 7.40 1zrwA12 LEU 25 HA -0.00 0.05 0.13 -0.75 4.35 3.78 1zrwA12 LEU 25 HB2 -0.00 -0.03 -0.22 -0.04 1.64 1.35 1zrwA12 LEU 25 HB3 -0.00 0.19 -0.07 -0.04 1.64 1.72 1zrwA12 LEU 25 HG -0.00 0.00 0.05 -0.04 1.64 1.65 1zrwA12 LEU 25 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1zrwA12 LEU 25 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83