============================================================================= 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 8 0.900 7.980 5.843 4.245 -99.200 -91.000 HIS 13 0.900 7.789 -4.177 5.103 -99.200 -91.000 TRP 22 1.040 1.684 -1.052 -1.589 -99.200 -91.000 TRP6 22 1.020 0.981 1.215 -1.834 -99.200 -91.000 HIS 31 0.900 -12.059 5.075 -4.559 -99.200 -91.000 PHE 33 1.000 -11.400 12.807 -5.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwbA8 VAL 1 HA 0.00 -0.09 0.24 -0.75 4.13 3.53 1zwbA8 VAL 1 HB 0.00 -0.01 0.03 -0.04 2.12 2.09 1zwbA8 VAL 1 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1zwbA8 VAL 1 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1zwbA8 SER 2 H 0.00 0.14 0.16 -0.55 8.46 8.22 1zwbA8 SER 2 HA 0.00 0.22 0.84 -0.75 4.49 4.79 1zwbA8 SER 2 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1zwbA8 SER 2 HB3 -0.00 -0.09 0.06 -0.04 3.93 3.86 1zwbA8 GLU 3 H 0.00 0.20 0.07 -0.55 8.60 8.32 1zwbA8 GLU 3 HA 0.01 0.22 0.82 -0.75 4.29 4.58 1zwbA8 GLU 3 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 1zwbA8 GLU 3 HB3 0.01 -0.02 0.22 -0.04 1.99 2.16 1zwbA8 GLU 3 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 1zwbA8 GLU 3 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1zwbA8 ILE 4 H 0.00 0.22 -0.36 -0.55 8.25 7.56 1zwbA8 ILE 4 HA 0.00 0.14 0.71 -0.75 4.18 4.28 1zwbA8 ILE 4 HB -0.00 0.04 0.03 -0.04 1.89 1.92 1zwbA8 ILE 4 HG12 -0.01 0.07 -0.02 -0.04 1.49 1.49 1zwbA8 ILE 4 HG13 -0.00 -0.16 -0.14 -0.04 1.21 0.87 1zwbA8 ILE 4 HG23 -0.02 0.02 0.00 -0.04 0.93 0.89 1zwbA8 ILE 4 HD13 -0.00 0.03 -0.02 -0.04 0.88 0.85 1zwbA8 GLN 5 H 0.01 0.19 0.11 -0.55 8.47 8.22 1zwbA8 GLN 5 HA 0.01 0.06 0.38 -0.75 4.36 4.07 1zwbA8 GLN 5 HB2 0.01 0.23 0.27 -0.04 2.15 2.61 1zwbA8 GLN 5 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1zwbA8 GLN 5 HG2 -0.01 -0.11 -0.19 -0.04 2.40 2.04 1zwbA8 GLN 5 HG3 -0.00 0.06 -0.09 -0.04 2.39 2.32 1zwbA8 GLN 5 HE21 -0.06 -0.06 0.04 -0.04 6.97 6.86 1zwbA8 GLN 5 HE22 -0.05 0.05 0.01 -0.04 7.69 7.65 1zwbA8 LEU 6 H 0.02 0.62 -0.08 -0.55 8.37 8.38 1zwbA8 LEU 6 HA 0.06 0.07 0.36 -0.75 4.35 4.08 1zwbA8 LEU 6 HB2 0.04 0.06 0.10 -0.04 1.64 1.79 1zwbA8 LEU 6 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.62 1zwbA8 LEU 6 HG 0.16 -0.02 0.00 -0.04 1.64 1.74 1zwbA8 LEU 6 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1zwbA8 LEU 6 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1zwbA8 MET 7 H 0.02 0.15 -0.41 -0.55 8.47 7.69 1zwbA8 MET 7 HA 0.00 0.07 0.36 -0.75 4.52 4.20 1zwbA8 MET 7 HB2 0.01 0.17 0.15 -0.04 2.15 2.45 1zwbA8 MET 7 HB3 0.02 -0.07 0.07 -0.04 2.03 2.01 1zwbA8 MET 7 HG2 -0.01 0.02 -0.01 -0.04 2.63 2.58 1zwbA8 MET 7 HG3 -0.00 -0.02 0.05 -0.04 2.56 2.55 1zwbA8 MET 7 HE3 0.00 0.05 0.06 -0.04 2.10 2.17 1zwbA8 HIS 8 H 0.07 -0.04 -0.30 -0.55 8.41 7.59 1zwbA8 HIS 8 HA -0.10 0.10 0.39 -0.75 4.63 4.27 1zwbA8 HIS 8 HB2 -0.06 -0.09 0.10 -0.04 3.26 3.18 1zwbA8 HIS 8 HB3 -0.07 0.07 0.08 -0.04 3.20 3.23 1zwbA8 HIS 8 HD2 -0.09 -0.00 -0.15 -0.04 6.97 6.68 1zwbA8 HIS 8 HE1 -0.06 0.01 0.00 -0.04 7.75 7.66 1zwbA8 ASN 9 H -0.06 0.44 -0.29 -0.55 8.53 8.07 1zwbA8 ASN 9 HA -0.30 -0.01 0.36 -0.75 4.76 4.05 1zwbA8 ASN 9 HB2 -0.10 0.15 0.12 -0.04 2.88 3.00 1zwbA8 ASN 9 HB3 -0.61 -0.00 -0.01 -0.04 2.79 2.13 1zwbA8 ASN 9 HD21 -0.56 -0.25 0.14 -0.04 7.03 6.33 1zwbA8 ASN 9 HD22 -0.07 0.03 -0.02 -0.04 7.74 7.65 1zwbA8 LEU 10 H -0.23 0.35 -0.55 -0.55 8.37 7.40 1zwbA8 LEU 10 HA 0.03 -0.10 0.37 -0.75 4.35 3.90 1zwbA8 LEU 10 HB2 -0.03 0.07 0.17 -0.04 1.64 1.81 1zwbA8 LEU 10 HB3 -0.11 0.06 0.13 -0.04 1.64 1.67 1zwbA8 LEU 10 HG 0.07 -0.08 0.03 -0.04 1.64 1.62 1zwbA8 LEU 10 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1zwbA8 LEU 10 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.63 1zwbA8 GLY 11 H -0.03 0.08 0.09 -0.55 8.43 8.03 1zwbA8 GLY 11 HA2 -0.12 -0.06 0.26 -0.51 4.01 3.57 1zwbA8 GLY 11 HA3 -0.35 0.25 0.71 -0.51 4.01 4.10 1zwbA8 LYS 12 H -0.46 0.58 -0.27 -0.55 8.42 7.72 1zwbA8 LYS 12 HA -0.63 0.09 0.69 -0.75 4.32 3.72 1zwbA8 LYS 12 HB2 -0.30 0.08 0.13 -0.04 1.87 1.74 1zwbA8 LYS 12 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.65 1zwbA8 LYS 12 HG2 -0.26 -0.04 -0.02 -0.04 1.46 1.10 1zwbA8 LYS 12 HG3 -0.91 -0.03 -0.18 -0.04 1.46 0.30 1zwbA8 LYS 12 HD2 -0.42 0.08 -0.00 -0.04 1.69 1.30 1zwbA8 LYS 12 HD3 -0.23 -0.09 -0.05 -0.04 1.68 1.27 1zwbA8 LYS 12 HE2 -0.72 -0.02 -0.01 -0.04 2.99 2.19 1zwbA8 LYS 12 HE3 -0.55 -0.10 -0.05 -0.04 2.99 2.25 1zwbA8 HIS 13 H -0.28 0.39 0.09 -0.55 8.41 8.06 1zwbA8 HIS 13 HA 0.04 0.15 0.60 -0.75 4.63 4.66 1zwbA8 HIS 13 HB2 0.01 0.01 0.15 -0.04 3.26 3.39 1zwbA8 HIS 13 HB3 -0.00 -0.00 0.08 -0.04 3.20 3.24 1zwbA8 HIS 13 HD2 -0.04 -0.12 -0.15 -0.04 6.97 6.61 1zwbA8 HIS 13 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.65 1zwbA8 LEU 14 H 0.18 0.44 -0.30 -0.55 8.37 8.14 1zwbA8 LEU 14 HA 0.08 0.17 0.65 -0.75 4.35 4.49 1zwbA8 LEU 14 HB2 0.13 -0.12 -0.03 -0.04 1.64 1.57 1zwbA8 LEU 14 HB3 0.10 -0.14 -0.31 -0.04 1.64 1.24 1zwbA8 LEU 14 HG 0.13 -0.13 -0.60 -0.04 1.64 1.00 1zwbA8 LEU 14 HD13 0.40 0.06 0.03 -0.04 0.93 1.38 1zwbA8 LEU 14 HD23 0.15 -0.03 -0.14 -0.04 0.89 0.83 1zwbA8 ASN 15 H 0.07 -0.25 0.06 -0.55 8.53 7.87 1zwbA8 ASN 15 HA 0.05 0.27 0.70 -0.75 4.76 5.02 1zwbA8 ASN 15 HB2 0.02 0.02 0.02 -0.04 2.88 2.90 1zwbA8 ASN 15 HB3 0.02 0.18 0.02 -0.04 2.79 2.97 1zwbA8 ASN 15 HD21 0.00 0.18 -0.18 -0.04 7.03 6.99 1zwbA8 ASN 15 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1zwbA8 SER 16 H 0.03 -0.09 0.14 -0.55 8.46 8.00 1zwbA8 SER 16 HA 0.03 0.31 0.78 -0.75 4.49 4.85 1zwbA8 SER 16 HB2 0.02 0.15 -0.08 -0.04 3.95 3.99 1zwbA8 SER 16 HB3 0.02 -0.14 0.19 -0.04 3.93 3.95 1zwbA8 MET 17 H 0.02 0.20 0.20 -0.55 8.47 8.34 1zwbA8 MET 17 HA 0.02 0.18 0.49 -0.75 4.52 4.46 1zwbA8 MET 17 HB2 0.01 0.02 0.17 -0.04 2.15 2.31 1zwbA8 MET 17 HB3 0.02 0.03 0.06 -0.04 2.03 2.09 1zwbA8 MET 17 HG2 0.01 0.02 0.11 -0.04 2.63 2.74 1zwbA8 MET 17 HG3 0.01 0.05 0.05 -0.04 2.56 2.63 1zwbA8 MET 17 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1zwbA8 GLU 18 H 0.03 -0.11 -0.12 -0.55 8.60 7.86 1zwbA8 GLU 18 HA 0.04 0.23 0.59 -0.75 4.29 4.40 1zwbA8 GLU 18 HB2 0.04 -0.26 0.17 -0.04 2.09 2.00 1zwbA8 GLU 18 HB3 0.05 0.12 0.00 -0.04 1.99 2.13 1zwbA8 GLU 18 HG2 0.02 0.10 0.04 -0.04 2.34 2.46 1zwbA8 GLU 18 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 1zwbA8 ARG 19 H 0.06 -0.22 -0.23 -0.55 8.46 7.53 1zwbA8 ARG 19 HA 0.19 0.10 0.29 -0.75 4.34 4.17 1zwbA8 ARG 19 HB2 0.08 -0.28 -0.39 -0.04 1.90 1.27 1zwbA8 ARG 19 HB3 0.06 0.21 -0.17 -0.04 1.80 1.86 1zwbA8 ARG 19 HG2 0.04 0.05 -0.04 -0.04 1.67 1.69 1zwbA8 ARG 19 HG3 0.17 -0.03 0.11 -0.04 1.67 1.89 1zwbA8 ARG 19 HD2 0.16 0.08 -0.03 -0.04 3.22 3.38 1zwbA8 ARG 19 HD3 0.11 -0.19 -0.36 -0.04 3.22 2.75 1zwbA8 VAL 20 H 0.06 0.16 -0.87 -0.55 8.24 7.04 1zwbA8 VAL 20 HA 0.04 0.11 0.60 -0.75 4.13 4.13 1zwbA8 VAL 20 HB 0.03 0.08 0.07 -0.04 2.12 2.25 1zwbA8 VAL 20 HG13 0.03 -0.02 0.02 -0.04 0.97 0.96 1zwbA8 VAL 20 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.91 1zwbA8 GLU 21 H 0.08 0.36 -0.11 -0.55 8.60 8.39 1zwbA8 GLU 21 HA 0.07 0.02 0.38 -0.75 4.29 4.01 1zwbA8 GLU 21 HB2 0.08 0.09 0.16 -0.04 2.09 2.38 1zwbA8 GLU 21 HB3 0.05 -0.02 0.10 -0.04 1.99 2.09 1zwbA8 GLU 21 HG2 0.04 -0.04 0.13 -0.04 2.34 2.44 1zwbA8 GLU 21 HG3 0.05 0.01 0.27 -0.04 2.34 2.63 1zwbA8 TRP 22 H 0.27 0.14 -0.54 -0.55 7.97 7.28 1zwbA8 TRP 22 HA -0.01 0.07 0.44 -0.75 4.62 4.36 1zwbA8 TRP 22 HB2 0.01 0.12 0.19 -0.04 3.23 3.50 1zwbA8 TRP 22 HB3 0.01 0.11 0.26 -0.04 3.23 3.57 1zwbA8 TRP 22 HD1 0.01 -0.00 0.17 -0.04 7.22 7.35 1zwbA8 TRP 22 HE1 -0.00 -0.02 0.06 -0.04 10.20 10.19 1zwbA8 TRP 22 HE3 -0.01 -0.11 -0.25 -0.04 7.59 7.18 1zwbA8 TRP 22 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1zwbA8 TRP 22 HZ3 -0.00 -0.04 -0.11 -0.04 7.13 6.94 1zwbA8 TRP 22 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.12 1zwbA8 LEU 23 H 0.12 0.37 0.10 -0.55 8.37 8.41 1zwbA8 LEU 23 HA -0.29 -0.03 0.34 -0.75 4.35 3.61 1zwbA8 LEU 23 HB2 -0.19 -0.02 0.12 -0.04 1.64 1.52 1zwbA8 LEU 23 HB3 -0.12 0.10 0.21 -0.04 1.64 1.79 1zwbA8 LEU 23 HG 0.00 0.18 -0.09 -0.04 1.64 1.69 1zwbA8 LEU 23 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1zwbA8 LEU 23 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1zwbA8 ARG 24 H 0.11 0.58 -0.65 -0.55 8.46 7.94 1zwbA8 ARG 24 HA 0.02 -0.02 0.44 -0.75 4.34 4.04 1zwbA8 ARG 24 HB2 0.07 0.14 0.16 -0.04 1.90 2.24 1zwbA8 ARG 24 HB3 0.04 -0.04 0.02 -0.04 1.80 1.78 1zwbA8 ARG 24 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 1zwbA8 ARG 24 HG3 0.03 0.06 -0.07 -0.04 1.67 1.65 1zwbA8 ARG 24 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1zwbA8 ARG 24 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1zwbA8 LYS 25 H 0.19 0.64 0.11 -0.55 8.42 8.81 1zwbA8 LYS 25 HA 0.10 -0.00 0.48 -0.75 4.32 4.14 1zwbA8 LYS 25 HB2 0.10 0.02 0.20 -0.04 1.87 2.14 1zwbA8 LYS 25 HB3 0.31 0.10 0.23 -0.04 1.79 2.39 1zwbA8 LYS 25 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 1zwbA8 LYS 25 HG3 0.16 -0.03 -0.18 -0.04 1.46 1.37 1zwbA8 LYS 25 HD2 0.06 -0.02 0.08 -0.04 1.69 1.77 1zwbA8 LYS 25 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 1zwbA8 LYS 25 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1zwbA8 LYS 25 HE3 0.06 0.01 -0.03 -0.04 2.99 2.98 1zwbA8 LYS 26 H 0.34 0.53 -0.16 -0.55 8.42 8.58 1zwbA8 LYS 26 HA 0.24 0.02 0.36 -0.75 4.32 4.18 1zwbA8 LYS 26 HB2 -0.55 -0.01 -0.04 -0.04 1.87 1.23 1zwbA8 LYS 26 HB3 -0.20 0.11 0.11 -0.04 1.79 1.77 1zwbA8 LYS 26 HG2 -0.22 0.01 -0.06 -0.04 1.46 1.14 1zwbA8 LYS 26 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.38 1zwbA8 LYS 26 HD2 -0.41 -0.00 -0.01 -0.04 1.69 1.22 1zwbA8 LYS 26 HD3 -0.85 0.00 -0.02 -0.04 1.68 0.78 1zwbA8 LYS 26 HE2 -1.42 0.00 -0.01 -0.04 2.99 1.52 1zwbA8 LYS 26 HE3 -2.33 -0.02 -0.08 -0.04 2.99 0.51 1zwbA8 LEU 27 H 0.05 0.63 -0.22 -0.55 8.37 8.27 1zwbA8 LEU 27 HA 0.10 0.01 0.48 -0.75 4.35 4.19 1zwbA8 LEU 27 HB2 0.02 0.20 0.24 -0.04 1.64 2.06 1zwbA8 LEU 27 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1zwbA8 LEU 27 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 1zwbA8 LEU 27 HD13 0.14 -0.01 0.03 -0.04 0.93 1.05 1zwbA8 LEU 27 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1zwbA8 GLN 28 H 0.07 0.55 -0.10 -0.55 8.47 8.44 1zwbA8 GLN 28 HA 0.06 -0.01 0.45 -0.75 4.36 4.10 1zwbA8 GLN 28 HB2 0.01 0.06 0.15 -0.04 2.15 2.33 1zwbA8 GLN 28 HB3 0.06 0.07 0.16 -0.04 2.02 2.27 1zwbA8 GLN 28 HG2 0.02 -0.03 0.02 -0.04 2.40 2.36 1zwbA8 GLN 28 HG3 0.05 -0.00 0.01 -0.04 2.39 2.40 1zwbA8 GLN 28 HE21 0.09 -0.04 0.09 -0.04 6.97 7.06 1zwbA8 GLN 28 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1zwbA8 ASP 29 H 0.12 0.44 -0.37 -0.55 8.40 8.04 1zwbA8 ASP 29 HA 0.11 0.02 0.47 -0.75 4.63 4.47 1zwbA8 ASP 29 HB2 0.14 0.17 0.23 -0.04 2.71 3.20 1zwbA8 ASP 29 HB3 0.11 -0.04 0.01 -0.04 2.70 2.74 1zwbA8 VAL 30 H 0.13 0.37 -0.07 -0.55 8.24 8.11 1zwbA8 VAL 30 HA 0.10 0.06 0.41 -0.75 4.13 3.95 1zwbA8 VAL 30 HB 0.04 -0.02 0.12 -0.04 2.12 2.23 1zwbA8 VAL 30 HG13 0.09 0.02 0.00 -0.04 0.97 1.04 1zwbA8 VAL 30 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.87 1zwbA8 HIS 31 H 0.26 0.20 -0.56 -0.55 8.41 7.76 1zwbA8 HIS 31 HA 0.24 0.00 0.47 -0.75 4.63 4.59 1zwbA8 HIS 31 HB2 0.07 0.07 0.20 -0.04 3.26 3.56 1zwbA8 HIS 31 HB3 0.04 -0.07 -0.04 -0.04 3.20 3.10 1zwbA8 HIS 31 HD2 0.04 -0.04 0.01 -0.04 6.97 6.94 1zwbA8 HIS 31 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.66 1zwbA8 ASN 32 H 0.18 0.45 -0.20 -0.55 8.53 8.42 1zwbA8 ASN 32 HA -0.14 0.01 0.78 -0.75 4.76 4.65 1zwbA8 ASN 32 HB2 0.06 0.10 0.23 -0.04 2.88 3.23 1zwbA8 ASN 32 HB3 -0.01 -0.10 0.05 -0.04 2.79 2.70 1zwbA8 ASN 32 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.92 1zwbA8 ASN 32 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 1zwbA8 PHE 33 H -0.61 0.16 0.04 -0.55 8.34 7.38 1zwbA8 PHE 33 HA 0.01 0.14 0.58 -0.75 4.62 4.60 1zwbA8 PHE 33 HB2 0.00 -0.09 0.17 -0.04 3.15 3.19 1zwbA8 PHE 33 HB3 0.01 0.15 -0.11 -0.04 3.06 3.07 1zwbA8 PHE 33 HD2 -0.01 0.04 -0.28 -0.04 7.28 6.99 1zwbA8 PHE 33 HE2 -0.06 -0.02 0.04 -0.04 7.38 7.30 1zwbA8 PHE 33 HZ -0.04 -0.06 0.02 -0.04 7.32 7.19 1zwbA8 VAL 34 H -0.08 0.19 -0.05 -0.55 8.24 7.74 1zwbA8 VAL 34 HA -0.01 0.16 0.95 -0.75 4.13 4.48 1zwbA8 VAL 34 HB -0.06 0.04 0.03 -0.04 2.12 2.10 1zwbA8 VAL 34 HG13 -0.20 0.00 -0.05 -0.04 0.97 0.67 1zwbA8 VAL 34 HG23 -0.12 -0.01 0.10 -0.04 0.95 0.89 1zwbA8 ALA 35 H 0.04 0.22 0.04 -0.55 8.40 8.15 1zwbA8 ALA 35 HA 0.01 0.13 0.53 -0.75 4.34 4.26 1zwbA8 ALA 35 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1zwbA8 LEU 36 H 0.01 0.10 -0.14 -0.55 8.37 7.79 1zwbA8 LEU 36 HA 0.00 0.25 0.57 -0.75 4.35 4.42 1zwbA8 LEU 36 HB2 0.01 0.02 0.04 -0.04 1.64 1.66 1zwbA8 LEU 36 HB3 0.01 0.06 -0.12 -0.04 1.64 1.55 1zwbA8 LEU 36 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1zwbA8 LEU 36 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1zwbA8 LEU 36 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79