============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 6 0.900 13.932 0.597 5.810 -99.200 -91.000 HIS 11 0.900 4.076 8.018 -6.372 -99.200 -91.000 TRP 20 1.040 0.632 1.718 -3.997 -99.200 -91.000 TRP6 20 1.020 1.403 1.357 -1.820 -99.200 -91.000 HIS 29 0.900 -10.746 -0.348 2.001 -99.200 -91.000 PHE 31 1.000 -2.501 -3.302 7.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwfA6 GLU 2 H 0.01 0.14 0.01 -0.55 8.60 8.22 1zwfA6 GLU 2 HA 0.02 0.01 0.16 -0.75 4.29 3.73 1zwfA6 GLU 2 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 1zwfA6 GLU 2 HB3 0.02 -0.11 0.11 -0.04 1.99 1.97 1zwfA6 GLU 2 HG2 0.03 0.03 -0.18 -0.04 2.34 2.18 1zwfA6 GLU 2 HG3 0.03 0.10 0.00 -0.04 2.34 2.43 1zwfA6 ILE 3 H 0.01 0.13 -0.00 -0.55 8.25 7.84 1zwfA6 ILE 3 HA -0.01 0.12 0.08 -0.75 4.18 3.62 1zwfA6 ILE 3 HB 0.02 0.13 0.11 -0.04 1.89 2.12 1zwfA6 ILE 3 HG12 -0.06 0.05 0.00 -0.04 1.49 1.44 1zwfA6 ILE 3 HG13 -0.01 -0.08 -0.40 -0.04 1.21 0.68 1zwfA6 ILE 3 HG23 -0.30 -0.01 0.11 -0.04 0.93 0.69 1zwfA6 ILE 3 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.77 1zwfA6 GLN 4 H 0.07 -0.16 -0.34 -0.55 8.47 7.49 1zwfA6 GLN 4 HA 0.11 0.25 0.75 -0.75 4.36 4.71 1zwfA6 GLN 4 HB2 0.05 -0.15 -0.02 -0.04 2.15 1.98 1zwfA6 GLN 4 HB3 0.04 0.04 -0.01 -0.04 2.02 2.05 1zwfA6 GLN 4 HG2 0.04 0.01 -0.01 -0.04 2.40 2.39 1zwfA6 GLN 4 HG3 0.07 0.25 -0.48 -0.04 2.39 2.19 1zwfA6 GLN 4 HE21 0.03 0.11 -0.11 -0.04 6.97 6.96 1zwfA6 GLN 4 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 1zwfA6 LEU 5 H 0.05 0.10 0.07 -0.55 8.37 8.04 1zwfA6 LEU 5 HA 0.05 0.17 0.48 -0.75 4.35 4.30 1zwfA6 LEU 5 HB2 0.04 -0.03 0.15 -0.04 1.64 1.76 1zwfA6 LEU 5 HB3 0.06 0.05 0.00 -0.04 1.64 1.71 1zwfA6 LEU 5 HG 0.05 0.03 0.02 -0.04 1.64 1.70 1zwfA6 LEU 5 HD13 0.07 0.01 0.04 -0.04 0.93 1.01 1zwfA6 LEU 5 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1zwfA6 MET 6 H 0.05 -0.04 -0.11 -0.55 8.47 7.82 1zwfA6 MET 6 HA 0.06 0.22 0.60 -0.75 4.52 4.64 1zwfA6 MET 6 HB2 0.03 -0.08 0.09 -0.04 2.15 2.15 1zwfA6 MET 6 HB3 0.02 0.06 0.15 -0.04 2.03 2.21 1zwfA6 MET 6 HG2 0.02 0.04 -0.00 -0.04 2.63 2.65 1zwfA6 MET 6 HG3 0.04 0.08 -0.06 -0.04 2.56 2.57 1zwfA6 MET 6 HE3 0.08 0.06 -0.21 -0.04 2.10 1.99 1zwfA6 HIS 7 H 0.14 0.40 -0.91 -0.55 8.41 7.50 1zwfA6 HIS 7 HA 0.01 -0.04 0.22 -0.75 4.63 4.06 1zwfA6 HIS 7 HB2 0.01 0.10 -0.33 -0.04 3.26 3.00 1zwfA6 HIS 7 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.12 1zwfA6 HIS 7 HD2 -0.00 -0.04 -0.24 -0.04 6.97 6.65 1zwfA6 HIS 7 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 1zwfA6 ASN 8 H 0.17 0.17 -0.24 -0.55 8.53 8.09 1zwfA6 ASN 8 HA -0.00 0.08 0.44 -0.75 4.76 4.53 1zwfA6 ASN 8 HB2 0.05 0.17 -0.20 -0.04 2.88 2.85 1zwfA6 ASN 8 HB3 0.16 -0.00 0.08 -0.04 2.79 2.99 1zwfA6 ASN 8 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1zwfA6 ASN 8 HD22 -0.05 -0.05 -0.04 -0.04 7.74 7.56 1zwfA6 LEU 9 H 0.03 0.23 -0.13 -0.55 8.37 7.96 1zwfA6 LEU 9 HA 0.08 0.22 0.83 -0.75 4.35 4.73 1zwfA6 LEU 9 HB2 0.11 0.01 0.12 -0.04 1.64 1.83 1zwfA6 LEU 9 HB3 0.13 0.05 0.09 -0.04 1.64 1.87 1zwfA6 LEU 9 HG 0.07 -0.21 -0.28 -0.04 1.64 1.18 1zwfA6 LEU 9 HD13 0.05 0.06 0.01 -0.04 0.93 1.01 1zwfA6 LEU 9 HD23 0.08 0.06 -0.02 -0.04 0.89 0.97 1zwfA6 GLY 10 H -0.04 0.26 -0.22 -0.55 8.43 7.88 1zwfA6 GLY 10 HA2 -0.32 -0.00 0.20 -0.51 4.01 3.37 1zwfA6 GLY 10 HA3 -0.49 0.10 0.34 -0.51 4.01 3.44 1zwfA6 LYS 11 H -0.19 0.09 -0.22 -0.55 8.42 7.55 1zwfA6 LYS 11 HA -0.16 0.18 0.44 -0.75 4.32 4.02 1zwfA6 LYS 11 HB2 -0.09 -0.02 0.15 -0.04 1.87 1.87 1zwfA6 LYS 11 HB3 -0.06 0.07 0.12 -0.04 1.79 1.89 1zwfA6 LYS 11 HG2 -0.01 0.08 -0.02 -0.04 1.46 1.47 1zwfA6 LYS 11 HG3 -0.02 -0.04 -0.18 -0.04 1.46 1.18 1zwfA6 LYS 11 HD2 -0.04 -0.14 0.03 -0.04 1.69 1.50 1zwfA6 LYS 11 HD3 -0.05 0.08 0.03 -0.04 1.68 1.71 1zwfA6 LYS 11 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1zwfA6 LYS 11 HE3 0.00 -0.33 -0.21 -0.04 2.99 2.41 1zwfA6 HIS 12 H -0.67 0.64 0.13 -0.55 8.41 7.97 1zwfA6 HIS 12 HA -0.40 0.00 0.30 -0.75 4.63 3.78 1zwfA6 HIS 12 HB2 -0.12 0.01 -0.27 -0.04 3.26 2.84 1zwfA6 HIS 12 HB3 -0.14 0.16 0.10 -0.04 3.20 3.27 1zwfA6 HIS 12 HD2 -0.12 -0.08 0.12 -0.04 6.97 6.84 1zwfA6 HIS 12 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.70 1zwfA6 LEU 13 H -0.26 0.15 -1.08 -0.55 8.37 6.63 1zwfA6 LEU 13 HA -0.17 0.09 0.22 -0.75 4.35 3.73 1zwfA6 LEU 13 HB2 -0.15 0.02 0.02 -0.04 1.64 1.49 1zwfA6 LEU 13 HB3 -0.21 0.02 -0.06 -0.04 1.64 1.34 1zwfA6 LEU 13 HG -0.30 -0.02 -0.31 -0.04 1.64 0.97 1zwfA6 LEU 13 HD13 -0.11 -0.02 -0.35 -0.04 0.93 0.41 1zwfA6 LEU 13 HD23 -0.91 -0.01 -0.35 -0.04 0.89 -0.42 1zwfA6 ASN 14 H -0.18 -0.07 0.22 -0.55 8.53 7.96 1zwfA6 ASN 14 HA -0.21 0.28 0.69 -0.75 4.76 4.77 1zwfA6 ASN 14 HB2 -0.09 0.02 0.23 -0.04 2.88 3.00 1zwfA6 ASN 14 HB3 -0.10 0.14 -0.05 -0.04 2.79 2.74 1zwfA6 ASN 14 HD21 -0.08 0.05 -0.19 -0.04 7.03 6.76 1zwfA6 ASN 14 HD22 -0.06 0.04 -0.04 -0.04 7.74 7.65 1zwfA6 SER 15 H -0.30 0.63 0.17 -0.55 8.46 8.41 1zwfA6 SER 15 HA -0.04 0.07 0.44 -0.75 4.49 4.21 1zwfA6 SER 15 HB2 -0.14 0.17 -0.16 -0.04 3.95 3.78 1zwfA6 SER 15 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 1zwfA6 MET 16 H -0.05 0.76 0.18 -0.55 8.47 8.81 1zwfA6 MET 16 HA 0.02 0.13 0.62 -0.75 4.52 4.53 1zwfA6 MET 16 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 1zwfA6 MET 16 HB3 -0.00 0.03 0.11 -0.04 2.03 2.12 1zwfA6 MET 16 HG2 0.00 -0.01 0.03 -0.04 2.63 2.62 1zwfA6 MET 16 HG3 -0.01 0.05 0.09 -0.04 2.56 2.65 1zwfA6 MET 16 HE3 0.01 -0.00 0.04 -0.04 2.10 2.11 1zwfA6 GLU 17 H -0.04 -0.01 -0.40 -0.55 8.60 7.61 1zwfA6 GLU 17 HA 0.01 0.24 0.68 -0.75 4.29 4.47 1zwfA6 GLU 17 HB2 -0.03 0.08 0.01 -0.04 2.09 2.11 1zwfA6 GLU 17 HB3 -0.07 -0.17 0.01 -0.04 1.99 1.72 1zwfA6 GLU 17 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 1zwfA6 GLU 17 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.23 1zwfA6 ARG 18 H -0.03 -0.05 -0.32 -0.55 8.46 7.50 1zwfA6 ARG 18 HA 0.11 0.13 0.52 -0.75 4.34 4.35 1zwfA6 ARG 18 HB2 -0.71 0.04 0.02 -0.04 1.90 1.21 1zwfA6 ARG 18 HB3 -0.29 -0.00 -0.04 -0.04 1.80 1.43 1zwfA6 ARG 18 HG2 0.16 0.04 0.13 -0.04 1.67 1.96 1zwfA6 ARG 18 HG3 0.10 0.25 0.12 -0.04 1.67 2.10 1zwfA6 ARG 18 HD2 0.44 -0.04 -0.74 -0.04 3.22 2.83 1zwfA6 ARG 18 HD3 0.40 -0.01 -0.09 -0.04 3.22 3.49 1zwfA6 VAL 19 H 0.10 0.37 -0.19 -0.55 8.24 7.97 1zwfA6 VAL 19 HA 0.17 0.05 0.37 -0.75 4.13 3.96 1zwfA6 VAL 19 HB 0.08 0.07 0.16 -0.04 2.12 2.38 1zwfA6 VAL 19 HG13 0.06 -0.07 0.02 -0.04 0.97 0.93 1zwfA6 VAL 19 HG23 0.05 0.00 -0.08 -0.04 0.95 0.89 1zwfA6 GLU 20 H 0.12 0.16 -0.47 -0.55 8.60 7.86 1zwfA6 GLU 20 HA 0.06 0.10 0.49 -0.75 4.29 4.19 1zwfA6 GLU 20 HB2 0.09 0.06 0.06 -0.04 2.09 2.26 1zwfA6 GLU 20 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 1zwfA6 GLU 20 HG2 0.05 -0.05 -0.05 -0.04 2.34 2.26 1zwfA6 GLU 20 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1zwfA6 TRP 21 H 0.29 0.09 -0.25 -0.55 7.97 7.55 1zwfA6 TRP 21 HA -0.00 -0.00 0.39 -0.75 4.62 4.25 1zwfA6 TRP 21 HB2 0.00 -0.01 0.13 -0.04 3.23 3.32 1zwfA6 TRP 21 HB3 0.01 -0.12 0.40 -0.04 3.23 3.49 1zwfA6 TRP 21 HD1 0.03 0.12 -0.06 -0.04 7.22 7.26 1zwfA6 TRP 21 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 1zwfA6 TRP 21 HE3 -0.01 -0.06 0.01 -0.04 7.59 7.50 1zwfA6 TRP 21 HZ2 -0.04 -0.05 0.03 -0.04 7.44 7.35 1zwfA6 TRP 21 HZ3 -0.03 0.02 -0.06 -0.04 7.13 7.02 1zwfA6 TRP 21 HH2 -0.05 0.02 0.02 -0.04 7.19 7.15 1zwfA6 LEU 22 H 0.25 0.72 -0.22 -0.55 8.37 8.57 1zwfA6 LEU 22 HA -0.73 0.01 0.36 -0.75 4.35 3.23 1zwfA6 LEU 22 HB2 0.12 0.21 0.13 -0.04 1.64 2.06 1zwfA6 LEU 22 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 1zwfA6 LEU 22 HG 0.48 -0.05 -0.02 -0.04 1.64 2.02 1zwfA6 LEU 22 HD13 0.13 -0.00 0.00 -0.04 0.93 1.02 1zwfA6 LEU 22 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.83 1zwfA6 ARG 23 H -0.06 0.30 -0.29 -0.55 8.46 7.86 1zwfA6 ARG 23 HA -0.08 0.05 0.49 -0.75 4.34 4.04 1zwfA6 ARG 23 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 1zwfA6 ARG 23 HB3 -0.01 0.13 0.22 -0.04 1.80 2.10 1zwfA6 ARG 23 HG2 -0.03 -0.04 -0.11 -0.04 1.67 1.45 1zwfA6 ARG 23 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 1zwfA6 ARG 23 HD2 -0.02 0.08 -0.08 -0.04 3.22 3.16 1zwfA6 ARG 23 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.02 1zwfA6 LYS 24 H -0.11 0.46 -0.04 -0.55 8.42 8.18 1zwfA6 LYS 24 HA -0.08 0.07 0.53 -0.75 4.32 4.08 1zwfA6 LYS 24 HB2 -0.02 0.01 0.05 -0.04 1.87 1.88 1zwfA6 LYS 24 HB3 -0.05 -0.02 0.15 -0.04 1.79 1.84 1zwfA6 LYS 24 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1zwfA6 LYS 24 HG3 -0.05 -0.01 -0.22 -0.04 1.46 1.14 1zwfA6 LYS 24 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1zwfA6 LYS 24 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 1zwfA6 LYS 24 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1zwfA6 LYS 24 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1zwfA6 LYS 25 H -0.42 0.81 0.16 -0.55 8.42 8.41 1zwfA6 LYS 25 HA -0.31 0.02 0.42 -0.75 4.32 3.70 1zwfA6 LYS 25 HB2 -0.74 -0.02 0.07 -0.04 1.87 1.14 1zwfA6 LYS 25 HB3 -0.96 -0.04 0.11 -0.04 1.79 0.86 1zwfA6 LYS 25 HG2 -3.01 -0.08 -0.11 -0.04 1.46 -1.78 1zwfA6 LYS 25 HG3 -0.95 0.06 0.08 -0.04 1.46 0.61 1zwfA6 LYS 25 HD2 -0.54 -0.01 -0.39 -0.04 1.69 0.71 1zwfA6 LYS 25 HD3 -0.80 -0.02 -0.06 -0.04 1.68 0.76 1zwfA6 LYS 25 HE2 -0.22 -0.03 -0.04 -0.04 2.99 2.67 1zwfA6 LYS 25 HE3 -0.62 -0.06 -0.03 -0.04 2.99 2.25 1zwfA6 LEU 26 H -0.38 0.30 -0.49 -0.55 8.37 7.26 1zwfA6 LEU 26 HA -0.36 0.02 0.45 -0.75 4.35 3.70 1zwfA6 LEU 26 HB2 -0.22 0.09 0.18 -0.04 1.64 1.65 1zwfA6 LEU 26 HB3 -0.19 0.06 0.20 -0.04 1.64 1.68 1zwfA6 LEU 26 HG -0.17 -0.01 -0.26 -0.04 1.64 1.16 1zwfA6 LEU 26 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1zwfA6 LEU 26 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1zwfA6 GLN 27 H -0.22 0.41 -0.09 -0.55 8.47 8.03 1zwfA6 GLN 27 HA -0.20 0.02 0.42 -0.75 4.36 3.85 1zwfA6 GLN 27 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 1zwfA6 GLN 27 HB3 -0.03 0.01 0.16 -0.04 2.02 2.12 1zwfA6 GLN 27 HG2 -0.06 0.10 0.21 -0.04 2.40 2.60 1zwfA6 GLN 27 HG3 -0.11 0.18 0.19 -0.04 2.39 2.61 1zwfA6 GLN 27 HE21 -0.02 0.05 -0.45 -0.04 6.97 6.51 1zwfA6 GLN 27 HE22 0.00 -0.04 -0.08 -0.04 7.69 7.53 1zwfA6 ASP 28 H -0.19 0.38 -0.41 -0.55 8.40 7.63 1zwfA6 ASP 28 HA 0.03 0.05 0.37 -0.75 4.63 4.33 1zwfA6 ASP 28 HB2 -0.14 0.05 0.14 -0.04 2.71 2.71 1zwfA6 ASP 28 HB3 0.07 -0.05 -0.05 -0.04 2.70 2.63 1zwfA6 VAL 29 H -0.27 0.50 -0.21 -0.55 8.24 7.71 1zwfA6 VAL 29 HA -0.08 -0.06 0.36 -0.75 4.13 3.60 1zwfA6 VAL 29 HB -0.31 0.20 0.22 -0.04 2.12 2.18 1zwfA6 VAL 29 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 1zwfA6 VAL 29 HG23 -0.27 -0.03 0.06 -0.04 0.95 0.67 1zwfA6 HIS 30 H -0.39 0.35 -0.33 -0.55 8.41 7.50 1zwfA6 HIS 30 HA 0.02 -0.00 0.41 -0.75 4.63 4.30 1zwfA6 HIS 30 HB2 0.00 0.16 0.13 -0.04 3.26 3.52 1zwfA6 HIS 30 HB3 0.00 -0.06 0.07 -0.04 3.20 3.17 1zwfA6 HIS 30 HD2 -0.02 -0.05 0.00 -0.04 6.97 6.86 1zwfA6 HIS 30 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.58 1zwfA6 ASN 31 H 0.09 0.32 -0.31 -0.55 8.53 8.08 1zwfA6 ASN 31 HA 0.05 0.11 0.65 -0.75 4.76 4.82 1zwfA6 ASN 31 HB2 0.06 0.01 0.16 -0.04 2.88 3.07 1zwfA6 ASN 31 HB3 0.02 -0.06 0.19 -0.04 2.79 2.89 1zwfA6 ASN 31 HD21 0.06 0.42 0.09 -0.04 7.03 7.56 1zwfA6 ASN 31 HD22 0.07 -0.09 -0.01 -0.04 7.74 7.66 1zwfA6 PHE 32 H 0.17 0.32 -0.74 -0.55 8.34 7.54 1zwfA6 PHE 32 HA -0.01 0.09 0.82 -0.75 4.62 4.77 1zwfA6 PHE 32 HB2 -0.03 0.13 0.16 -0.04 3.15 3.37 1zwfA6 PHE 32 HB3 -0.01 -0.11 0.23 -0.04 3.06 3.13 1zwfA6 PHE 32 HD2 -0.02 0.08 -0.05 -0.04 7.28 7.25 1zwfA6 PHE 32 HE2 -0.00 0.07 -0.00 -0.04 7.38 7.40 1zwfA6 PHE 32 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 1zwfA6 VAL 33 H 0.30 0.10 0.13 -0.55 8.24 8.22 1zwfA6 VAL 33 HA 0.05 -0.02 0.32 -0.75 4.13 3.72 1zwfA6 VAL 33 HB 0.01 0.21 0.08 -0.04 2.12 2.38 1zwfA6 VAL 33 HG13 0.02 -0.02 0.10 -0.04 0.97 1.02 1zwfA6 VAL 33 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 1zwfA6 ALA 34 H -0.44 -0.12 -0.27 -0.55 8.40 7.03 1zwfA6 ALA 34 HA -0.14 0.17 0.72 -0.75 4.34 4.33 1zwfA6 ALA 34 HB3 -0.32 0.03 -0.08 -0.04 1.41 0.99 1zwfA6 LEU 35 H -0.86 0.06 0.02 -0.55 8.37 7.04 1zwfA6 LEU 35 HA -0.12 0.24 0.53 -0.75 4.35 4.24 1zwfA6 LEU 35 HB2 -0.23 0.05 0.01 -0.04 1.64 1.44 1zwfA6 LEU 35 HB3 -0.10 -0.01 0.08 -0.04 1.64 1.57 1zwfA6 LEU 35 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1zwfA6 LEU 35 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1zwfA6 LEU 35 HD23 0.15 -0.01 0.02 -0.04 0.89 1.01