============================================================================= 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 7 0.900 -5.063 9.143 -3.094 -99.200 -91.000 HIS 12 0.900 -5.422 4.252 1.810 -99.200 -91.000 TRP 21 1.040 0.865 1.001 -0.085 -99.200 -91.000 TRP6 21 1.020 2.855 2.240 0.349 -99.200 -91.000 HIS 30 0.900 14.013 -1.811 -4.197 -99.200 -91.000 PHE 32 1.000 12.126 -3.021 -12.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwdA8 SER 1 HA 0.00 -0.11 0.19 -0.75 4.49 3.82 1zwdA8 SER 1 HB2 0.00 -0.00 0.11 -0.04 3.95 4.01 1zwdA8 SER 1 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 1zwdA8 GLU 2 H 0.01 0.04 0.06 -0.55 8.60 8.17 1zwdA8 GLU 2 HA 0.02 0.19 0.91 -0.75 4.29 4.66 1zwdA8 GLU 2 HB2 0.02 -0.04 0.22 -0.04 2.09 2.25 1zwdA8 GLU 2 HB3 0.04 0.10 0.16 -0.04 1.99 2.24 1zwdA8 GLU 2 HG2 0.02 0.09 -0.02 -0.04 2.34 2.39 1zwdA8 GLU 2 HG3 0.02 -0.06 0.00 -0.04 2.34 2.26 1zwdA8 ILE 3 H 0.03 0.16 0.15 -0.55 8.25 8.04 1zwdA8 ILE 3 HA 0.02 0.03 0.32 -0.75 4.18 3.80 1zwdA8 ILE 3 HB 0.01 -0.08 -0.25 -0.04 1.89 1.53 1zwdA8 ILE 3 HG12 0.01 0.02 0.13 -0.04 1.49 1.60 1zwdA8 ILE 3 HG13 0.02 -0.02 0.09 -0.04 1.21 1.25 1zwdA8 ILE 3 HG23 0.01 0.05 -0.01 -0.04 0.93 0.95 1zwdA8 ILE 3 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 1zwdA8 GLN 4 H 0.03 -0.02 -0.66 -0.55 8.47 7.27 1zwdA8 GLN 4 HA 0.02 0.03 0.32 -0.75 4.36 3.98 1zwdA8 GLN 4 HB2 0.01 0.15 -0.35 -0.04 2.15 1.93 1zwdA8 GLN 4 HB3 0.02 -0.04 -0.10 -0.04 2.02 1.86 1zwdA8 GLN 4 HG2 0.00 -0.07 -0.01 -0.04 2.40 2.28 1zwdA8 GLN 4 HG3 0.00 0.04 0.13 -0.04 2.39 2.51 1zwdA8 GLN 4 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 1zwdA8 GLN 4 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1zwdA8 LEU 5 H 0.03 0.16 -0.03 -0.55 8.37 7.99 1zwdA8 LEU 5 HA 0.06 0.02 0.47 -0.75 4.35 4.14 1zwdA8 LEU 5 HB2 0.02 0.07 0.14 -0.04 1.64 1.84 1zwdA8 LEU 5 HB3 0.03 0.02 0.05 -0.04 1.64 1.70 1zwdA8 LEU 5 HG 0.03 -0.10 0.05 -0.04 1.64 1.57 1zwdA8 LEU 5 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 1zwdA8 LEU 5 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1zwdA8 MET 6 H 0.06 0.07 0.10 -0.55 8.47 8.15 1zwdA8 MET 6 HA -0.02 -0.14 0.35 -0.75 4.52 3.96 1zwdA8 MET 6 HB2 0.07 0.22 -0.12 -0.04 2.15 2.28 1zwdA8 MET 6 HB3 0.16 0.00 0.06 -0.04 2.03 2.22 1zwdA8 MET 6 HG2 0.01 -0.13 -0.13 -0.04 2.63 2.35 1zwdA8 MET 6 HG3 0.01 -0.05 -0.11 -0.04 2.56 2.37 1zwdA8 MET 6 HE3 0.00 0.01 -0.13 -0.04 2.10 1.94 1zwdA8 HIS 7 H -0.42 -0.06 0.07 -0.55 8.41 7.46 1zwdA8 HIS 7 HA -0.20 0.26 0.82 -0.75 4.63 4.76 1zwdA8 HIS 7 HB2 -0.10 0.02 -0.01 -0.04 3.26 3.14 1zwdA8 HIS 7 HB3 -0.06 0.12 -0.13 -0.04 3.20 3.10 1zwdA8 HIS 7 HD2 -0.03 0.02 0.01 -0.04 6.97 6.92 1zwdA8 HIS 7 HE1 -0.01 0.04 0.02 -0.04 7.75 7.76 1zwdA8 ASN 8 H -1.11 -0.01 0.02 -0.55 8.53 6.89 1zwdA8 ASN 8 HA -0.41 0.13 0.58 -0.75 4.76 4.31 1zwdA8 ASN 8 HB2 0.06 0.06 -0.24 -0.04 2.88 2.72 1zwdA8 ASN 8 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1zwdA8 ASN 8 HD21 0.12 0.11 0.07 -0.04 7.03 7.29 1zwdA8 ASN 8 HD22 0.39 -0.00 -0.00 -0.04 7.74 8.08 1zwdA8 LEU 9 H -0.15 0.28 0.08 -0.55 8.37 8.04 1zwdA8 LEU 9 HA -0.19 0.19 0.52 -0.75 4.35 4.12 1zwdA8 LEU 9 HB2 -0.21 0.02 -0.30 -0.04 1.64 1.10 1zwdA8 LEU 9 HB3 -0.13 -0.19 -0.02 -0.04 1.64 1.26 1zwdA8 LEU 9 HG -0.09 -0.01 0.23 -0.04 1.64 1.72 1zwdA8 LEU 9 HD13 -0.07 0.06 0.08 -0.04 0.93 0.97 1zwdA8 LEU 9 HD23 -0.07 -0.02 0.05 -0.04 0.89 0.80 1zwdA8 GLY 10 H -0.27 0.21 0.14 -0.55 8.43 7.97 1zwdA8 GLY 10 HA2 -0.48 0.08 0.31 -0.51 4.01 3.41 1zwdA8 GLY 10 HA3 -0.25 0.08 0.30 -0.51 4.01 3.63 1zwdA8 LYS 11 H -0.13 -0.03 -0.23 -0.55 8.42 7.48 1zwdA8 LYS 11 HA -0.10 0.19 0.51 -0.75 4.32 4.17 1zwdA8 LYS 11 HB2 -0.06 0.00 0.04 -0.04 1.87 1.81 1zwdA8 LYS 11 HB3 -0.06 -0.10 0.04 -0.04 1.79 1.62 1zwdA8 LYS 11 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1zwdA8 LYS 11 HG3 -0.04 0.03 -0.24 -0.04 1.46 1.17 1zwdA8 LYS 11 HD2 -0.07 0.11 0.15 -0.04 1.69 1.84 1zwdA8 LYS 11 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 1zwdA8 LYS 11 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 1zwdA8 LYS 11 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1zwdA8 HIS 12 H -0.06 -0.11 -0.35 -0.55 8.41 7.34 1zwdA8 HIS 12 HA -0.09 0.08 0.37 -0.75 4.63 4.24 1zwdA8 HIS 12 HB2 -0.14 -0.18 -0.11 -0.04 3.26 2.80 1zwdA8 HIS 12 HB3 -0.21 -0.14 0.08 -0.04 3.20 2.89 1zwdA8 HIS 12 HD2 -0.03 0.28 -0.33 -0.04 6.97 6.84 1zwdA8 HIS 12 HE1 -0.01 -0.05 -0.08 -0.04 7.75 7.57 1zwdA8 LEU 13 H -0.21 0.37 -0.19 -0.55 8.37 7.80 1zwdA8 LEU 13 HA -0.39 0.07 0.55 -0.75 4.35 3.82 1zwdA8 LEU 13 HB2 -0.21 -0.31 -0.05 -0.04 1.64 1.03 1zwdA8 LEU 13 HB3 -0.24 -0.02 0.03 -0.04 1.64 1.37 1zwdA8 LEU 13 HG -0.38 0.11 -0.00 -0.04 1.64 1.33 1zwdA8 LEU 13 HD13 -0.28 -0.08 -0.29 -0.04 0.93 0.24 1zwdA8 LEU 13 HD23 -1.21 -0.04 -0.14 -0.04 0.89 -0.55 1zwdA8 ASN 14 H -0.14 -0.18 -0.13 -0.55 8.53 7.54 1zwdA8 ASN 14 HA -0.11 0.25 0.50 -0.75 4.76 4.65 1zwdA8 ASN 14 HB2 -0.10 0.33 -0.13 -0.04 2.88 2.94 1zwdA8 ASN 14 HB3 -0.09 -0.22 -0.00 -0.04 2.79 2.44 1zwdA8 ASN 14 HD21 -0.07 0.12 0.06 -0.04 7.03 7.11 1zwdA8 ASN 14 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.60 1zwdA8 SER 15 H -0.06 0.01 0.14 -0.55 8.46 8.01 1zwdA8 SER 15 HA -0.02 0.27 0.91 -0.75 4.49 4.90 1zwdA8 SER 15 HB2 -0.01 0.05 0.04 -0.04 3.95 3.98 1zwdA8 SER 15 HB3 -0.02 0.13 -0.05 -0.04 3.93 3.95 1zwdA8 MET 16 H -0.02 0.16 0.21 -0.55 8.47 8.27 1zwdA8 MET 16 HA 0.01 0.15 0.59 -0.75 4.52 4.52 1zwdA8 MET 16 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 1zwdA8 MET 16 HB3 0.01 0.08 0.10 -0.04 2.03 2.18 1zwdA8 MET 16 HG2 -0.00 -0.06 0.04 -0.04 2.63 2.56 1zwdA8 MET 16 HG3 -0.01 0.07 0.07 -0.04 2.56 2.65 1zwdA8 MET 16 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1zwdA8 GLU 17 H -0.03 -0.05 -0.18 -0.55 8.60 7.80 1zwdA8 GLU 17 HA 0.08 0.24 0.72 -0.75 4.29 4.58 1zwdA8 GLU 17 HB2 -0.12 -0.11 0.11 -0.04 2.09 1.93 1zwdA8 GLU 17 HB3 0.03 0.12 0.11 -0.04 1.99 2.21 1zwdA8 GLU 17 HG2 -0.04 0.14 -0.02 -0.04 2.34 2.38 1zwdA8 GLU 17 HG3 -0.01 -0.02 -0.22 -0.04 2.34 2.06 1zwdA8 ARG 18 H 0.05 0.21 -0.73 -0.55 8.46 7.44 1zwdA8 ARG 18 HA 0.08 0.22 0.73 -0.75 4.34 4.62 1zwdA8 ARG 18 HB2 -0.05 0.01 -0.45 -0.04 1.90 1.37 1zwdA8 ARG 18 HB3 0.02 0.12 0.06 -0.04 1.80 1.96 1zwdA8 ARG 18 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 1zwdA8 ARG 18 HG3 0.09 -0.06 -0.24 -0.04 1.67 1.42 1zwdA8 ARG 18 HD2 -0.09 -0.06 -0.03 -0.04 3.22 3.00 1zwdA8 ARG 18 HD3 -0.06 0.22 -0.01 -0.04 3.22 3.33 1zwdA8 VAL 19 H 0.07 0.38 0.12 -0.55 8.24 8.26 1zwdA8 VAL 19 HA 0.08 0.13 0.44 -0.75 4.13 4.03 1zwdA8 VAL 19 HB 0.04 0.05 0.13 -0.04 2.12 2.29 1zwdA8 VAL 19 HG13 0.04 -0.02 0.17 -0.04 0.97 1.11 1zwdA8 VAL 19 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 1zwdA8 GLU 20 H 0.09 0.12 -0.14 -0.55 8.60 8.13 1zwdA8 GLU 20 HA 0.05 0.13 0.43 -0.75 4.29 4.15 1zwdA8 GLU 20 HB2 0.09 0.13 0.15 -0.04 2.09 2.41 1zwdA8 GLU 20 HB3 0.08 0.04 -0.03 -0.04 1.99 2.04 1zwdA8 GLU 20 HG2 0.04 0.04 0.05 -0.04 2.34 2.42 1zwdA8 GLU 20 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 1zwdA8 TRP 21 H 0.27 -0.09 -0.76 -0.55 7.97 6.84 1zwdA8 TRP 21 HA 0.02 0.10 0.26 -0.75 4.62 4.24 1zwdA8 TRP 21 HB2 0.02 0.11 -0.28 -0.04 3.23 3.04 1zwdA8 TRP 21 HB3 0.01 0.04 0.02 -0.04 3.23 3.26 1zwdA8 TRP 21 HD1 0.04 -0.01 -0.05 -0.04 7.22 7.16 1zwdA8 TRP 21 HE1 0.01 -0.01 -0.10 -0.04 10.20 10.06 1zwdA8 TRP 21 HE3 0.00 0.03 -0.09 -0.04 7.59 7.49 1zwdA8 TRP 21 HZ2 -0.01 0.02 -0.12 -0.04 7.44 7.29 1zwdA8 TRP 21 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 1zwdA8 TRP 21 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.10 1zwdA8 LEU 22 H 0.39 0.75 -0.06 -0.55 8.37 8.91 1zwdA8 LEU 22 HA -0.13 0.03 0.24 -0.75 4.35 3.74 1zwdA8 LEU 22 HB2 0.11 0.06 0.05 -0.04 1.64 1.82 1zwdA8 LEU 22 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1zwdA8 LEU 22 HG 0.50 0.08 0.08 -0.04 1.64 2.26 1zwdA8 LEU 22 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.92 1zwdA8 LEU 22 HD23 0.31 -0.01 -0.02 -0.04 0.89 1.13 1zwdA8 ARG 23 H 0.03 0.20 -0.80 -0.55 8.46 7.34 1zwdA8 ARG 23 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 1zwdA8 ARG 23 HB2 0.02 0.03 0.20 -0.04 1.90 2.11 1zwdA8 ARG 23 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.73 1zwdA8 ARG 23 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1zwdA8 ARG 23 HG3 0.02 0.04 0.05 -0.04 1.67 1.74 1zwdA8 ARG 23 HD2 0.03 -0.05 -0.26 -0.04 3.22 2.89 1zwdA8 ARG 23 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1zwdA8 LYS 24 H -0.10 0.49 -0.20 -0.55 8.42 8.06 1zwdA8 LYS 24 HA -0.09 0.07 0.75 -0.75 4.32 4.29 1zwdA8 LYS 24 HB2 -0.06 0.06 0.12 -0.04 1.87 1.94 1zwdA8 LYS 24 HB3 -0.13 -0.00 0.19 -0.04 1.79 1.80 1zwdA8 LYS 24 HG2 -0.05 0.01 0.01 -0.04 1.46 1.39 1zwdA8 LYS 24 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.40 1zwdA8 LYS 24 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 1zwdA8 LYS 24 HD3 -0.11 -0.01 0.13 -0.04 1.68 1.65 1zwdA8 LYS 24 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1zwdA8 LYS 24 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1zwdA8 LYS 25 H -0.21 0.38 -0.69 -0.55 8.42 7.35 1zwdA8 LYS 25 HA -0.33 0.11 0.64 -0.75 4.32 3.98 1zwdA8 LYS 25 HB2 -0.75 -0.01 -0.12 -0.04 1.87 0.94 1zwdA8 LYS 25 HB3 -0.75 -0.07 0.12 -0.04 1.79 1.05 1zwdA8 LYS 25 HG2 -0.79 0.16 -0.47 -0.04 1.46 0.31 1zwdA8 LYS 25 HG3 -2.55 -0.13 -0.23 -0.04 1.46 -1.49 1zwdA8 LYS 25 HD2 -0.73 -0.08 -0.04 -0.04 1.69 0.81 1zwdA8 LYS 25 HD3 -0.47 -0.03 0.06 -0.04 1.68 1.20 1zwdA8 LYS 25 HE2 -0.38 -0.00 -0.02 -0.04 2.99 2.55 1zwdA8 LYS 25 HE3 -0.19 -0.06 0.00 -0.04 2.99 2.69 1zwdA8 LEU 26 H -0.12 0.03 -0.01 -0.55 8.37 7.73 1zwdA8 LEU 26 HA 0.07 0.13 0.76 -0.75 4.35 4.56 1zwdA8 LEU 26 HB2 -0.06 0.18 0.12 -0.04 1.64 1.84 1zwdA8 LEU 26 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.55 1zwdA8 LEU 26 HG -0.06 0.19 -0.13 -0.04 1.64 1.60 1zwdA8 LEU 26 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.81 1zwdA8 LEU 26 HD23 -0.16 -0.03 0.07 -0.04 0.89 0.73 1zwdA8 GLN 27 H -0.04 0.26 0.21 -0.55 8.47 8.36 1zwdA8 GLN 27 HA 0.05 0.35 0.45 -0.75 4.36 4.47 1zwdA8 GLN 27 HB2 -0.02 0.02 0.18 -0.04 2.15 2.29 1zwdA8 GLN 27 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1zwdA8 GLN 27 HG2 0.01 -0.07 0.11 -0.04 2.40 2.41 1zwdA8 GLN 27 HG3 0.00 0.00 0.12 -0.04 2.39 2.47 1zwdA8 GLN 27 HE21 0.07 0.31 0.21 -0.04 6.97 7.52 1zwdA8 GLN 27 HE22 0.06 -0.04 0.17 -0.04 7.69 7.84 1zwdA8 ASP 28 H -0.10 -0.08 -0.61 -0.55 8.40 7.06 1zwdA8 ASP 28 HA -0.19 0.08 0.27 -0.75 4.63 4.03 1zwdA8 ASP 28 HB2 -0.21 -0.03 -0.15 -0.04 2.71 2.28 1zwdA8 ASP 28 HB3 -0.22 0.02 -0.05 -0.04 2.70 2.41 1zwdA8 VAL 29 H -0.24 0.15 -0.35 -0.55 8.24 7.25 1zwdA8 VAL 29 HA -1.29 0.18 0.75 -0.75 4.13 3.02 1zwdA8 VAL 29 HB -0.37 -0.01 -0.13 -0.04 2.12 1.56 1zwdA8 VAL 29 HG13 -0.45 0.01 -0.07 -0.04 0.97 0.42 1zwdA8 VAL 29 HG23 -0.23 -0.01 -0.02 -0.04 0.95 0.64 1zwdA8 HIS 30 H -0.07 0.44 0.07 -0.55 8.41 8.31 1zwdA8 HIS 30 HA 0.05 0.00 0.59 -0.75 4.63 4.52 1zwdA8 HIS 30 HB2 -0.02 0.05 -0.02 -0.04 3.26 3.24 1zwdA8 HIS 30 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.12 1zwdA8 HIS 30 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 1zwdA8 HIS 30 HE1 -0.04 0.01 0.03 -0.04 7.75 7.71 1zwdA8 ASN 31 H 0.17 0.14 0.14 -0.55 8.53 8.43 1zwdA8 ASN 31 HA 0.10 -0.07 0.35 -0.75 4.76 4.39 1zwdA8 ASN 31 HB2 0.09 -0.06 -0.09 -0.04 2.88 2.77 1zwdA8 ASN 31 HB3 0.09 0.18 0.18 -0.04 2.79 3.20 1zwdA8 ASN 31 HD21 0.06 0.07 0.07 -0.04 7.03 7.19 1zwdA8 ASN 31 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.69 1zwdA8 PHE 32 H 0.21 0.07 -0.10 -0.55 8.34 7.97 1zwdA8 PHE 32 HA -0.01 0.19 0.59 -0.75 4.62 4.64 1zwdA8 PHE 32 HB2 -0.02 -0.07 0.05 -0.04 3.15 3.08 1zwdA8 PHE 32 HB3 -0.02 0.35 -0.45 -0.04 3.06 2.91 1zwdA8 PHE 32 HD2 -0.03 -0.07 -0.11 -0.04 7.28 7.03 1zwdA8 PHE 32 HE2 -0.04 -0.04 0.04 -0.04 7.38 7.30 1zwdA8 PHE 32 HZ -0.04 -0.06 0.02 -0.04 7.32 7.20 1zwdA8 VAL 33 H -0.08 0.09 -0.10 -0.55 8.24 7.60 1zwdA8 VAL 33 HA -0.34 0.02 0.42 -0.75 4.13 3.47 1zwdA8 VAL 33 HB -0.10 0.05 0.09 -0.04 2.12 2.12 1zwdA8 VAL 33 HG13 -0.11 -0.02 0.06 -0.04 0.97 0.86 1zwdA8 VAL 33 HG23 -0.04 -0.00 0.07 -0.04 0.95 0.94 1zwdA8 ALA 34 H -0.31 0.18 0.33 -0.55 8.40 8.06 1zwdA8 ALA 34 HA -0.05 0.16 0.76 -0.75 4.34 4.45 1zwdA8 ALA 34 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1zwdA8 LEU 35 H -0.02 0.22 0.06 -0.55 8.37 8.08 1zwdA8 LEU 35 HA -0.04 0.23 0.64 -0.75 4.35 4.42 1zwdA8 LEU 35 HB2 -0.02 -0.02 0.00 -0.04 1.64 1.57 1zwdA8 LEU 35 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 1zwdA8 LEU 35 HG -0.04 0.16 -0.31 -0.04 1.64 1.41 1zwdA8 LEU 35 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 1zwdA8 LEU 35 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.85