============================================================================= 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 7.948 -15.639 -9.329 -99.200 -91.000 HIS 13 0.900 5.187 -4.645 -4.530 -99.200 -91.000 TRP 22 1.040 1.367 -0.755 0.703 -99.200 -91.000 TRP6 22 1.020 0.664 1.415 0.002 -99.200 -91.000 HIS 31 0.900 -7.627 13.048 -3.067 -99.200 -91.000 PHE 33 1.000 -12.438 10.351 -8.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwbA4 VAL 1 HA 0.00 -0.07 0.21 -0.75 4.13 3.52 1zwbA4 VAL 1 HB 0.01 -0.03 -0.04 -0.04 2.12 2.01 1zwbA4 VAL 1 HG13 0.01 0.03 -0.05 -0.04 0.97 0.91 1zwbA4 VAL 1 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1zwbA4 SER 2 H 0.01 0.11 0.12 -0.55 8.46 8.14 1zwbA4 SER 2 HA 0.01 0.15 0.79 -0.75 4.49 4.68 1zwbA4 SER 2 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1zwbA4 SER 2 HB3 0.00 -0.10 0.05 -0.04 3.93 3.85 1zwbA4 GLU 3 H 0.01 0.17 0.07 -0.55 8.60 8.31 1zwbA4 GLU 3 HA 0.01 0.26 0.85 -0.75 4.29 4.66 1zwbA4 GLU 3 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 1zwbA4 GLU 3 HB3 0.02 -0.12 0.20 -0.04 1.99 2.05 1zwbA4 GLU 3 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.27 1zwbA4 GLU 3 HG3 0.01 0.13 -0.08 -0.04 2.34 2.37 1zwbA4 ILE 4 H 0.01 0.18 -0.14 -0.55 8.25 7.75 1zwbA4 ILE 4 HA 0.03 0.04 0.42 -0.75 4.18 3.91 1zwbA4 ILE 4 HB -0.00 0.03 0.09 -0.04 1.89 1.96 1zwbA4 ILE 4 HG12 -0.04 0.04 -0.03 -0.04 1.49 1.42 1zwbA4 ILE 4 HG13 -0.03 -0.06 0.11 -0.04 1.21 1.19 1zwbA4 ILE 4 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 1zwbA4 ILE 4 HD13 -0.04 0.03 0.01 -0.04 0.88 0.83 1zwbA4 GLN 5 H 0.05 0.16 0.10 -0.55 8.47 8.23 1zwbA4 GLN 5 HA 0.09 0.07 0.34 -0.75 4.36 4.10 1zwbA4 GLN 5 HB2 0.02 0.21 -0.13 -0.04 2.15 2.21 1zwbA4 GLN 5 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1zwbA4 GLN 5 HG2 0.01 0.05 -0.03 -0.04 2.40 2.38 1zwbA4 GLN 5 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 1zwbA4 GLN 5 HE21 -0.01 0.06 -0.12 -0.04 6.97 6.87 1zwbA4 GLN 5 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.54 1zwbA4 LEU 6 H 0.04 0.65 -0.35 -0.55 8.37 8.16 1zwbA4 LEU 6 HA 0.03 -0.01 0.50 -0.75 4.35 4.12 1zwbA4 LEU 6 HB2 0.02 0.07 0.10 -0.04 1.64 1.80 1zwbA4 LEU 6 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 1zwbA4 LEU 6 HG 0.02 -0.04 0.09 -0.04 1.64 1.68 1zwbA4 LEU 6 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1zwbA4 LEU 6 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1zwbA4 MET 7 H 0.04 0.56 -0.01 -0.55 8.47 8.52 1zwbA4 MET 7 HA 0.03 0.16 0.32 -0.75 4.52 4.27 1zwbA4 MET 7 HB2 0.05 -0.03 0.01 -0.04 2.15 2.14 1zwbA4 MET 7 HB3 0.04 -0.01 -0.01 -0.04 2.03 2.00 1zwbA4 MET 7 HG2 0.02 -0.03 0.03 -0.04 2.63 2.61 1zwbA4 MET 7 HG3 0.03 0.11 0.13 -0.04 2.56 2.78 1zwbA4 MET 7 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1zwbA4 HIS 8 H 0.13 -0.08 -0.52 -0.55 8.41 7.40 1zwbA4 HIS 8 HA 0.01 0.11 0.38 -0.75 4.63 4.38 1zwbA4 HIS 8 HB2 0.01 -0.12 0.08 -0.04 3.26 3.18 1zwbA4 HIS 8 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 1zwbA4 HIS 8 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 1zwbA4 HIS 8 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1zwbA4 ASN 9 H 0.05 0.24 -0.58 -0.55 8.53 7.70 1zwbA4 ASN 9 HA -0.05 0.13 0.84 -0.75 4.76 4.91 1zwbA4 ASN 9 HB2 0.05 0.12 0.16 -0.04 2.88 3.17 1zwbA4 ASN 9 HB3 0.01 -0.05 0.01 -0.04 2.79 2.73 1zwbA4 ASN 9 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.00 1zwbA4 ASN 9 HD22 0.08 -0.03 -0.02 -0.04 7.74 7.73 1zwbA4 LEU 10 H 0.03 0.19 0.24 -0.55 8.37 8.29 1zwbA4 LEU 10 HA 0.03 -0.02 0.51 -0.75 4.35 4.11 1zwbA4 LEU 10 HB2 0.02 -0.04 0.17 -0.04 1.64 1.76 1zwbA4 LEU 10 HB3 0.03 0.03 0.25 -0.04 1.64 1.90 1zwbA4 LEU 10 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 1zwbA4 LEU 10 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1zwbA4 LEU 10 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 1zwbA4 GLY 11 H 0.09 0.17 0.29 -0.55 8.43 8.43 1zwbA4 GLY 11 HA2 0.01 -0.07 0.29 -0.51 4.01 3.72 1zwbA4 GLY 11 HA3 0.01 0.20 0.44 -0.51 4.01 4.14 1zwbA4 LYS 12 H 0.06 0.41 -0.49 -0.55 8.42 7.84 1zwbA4 LYS 12 HA -0.01 0.13 0.32 -0.75 4.32 4.00 1zwbA4 LYS 12 HB2 -0.05 -0.07 -0.71 -0.04 1.87 1.00 1zwbA4 LYS 12 HB3 -0.04 -0.05 -0.10 -0.04 1.79 1.56 1zwbA4 LYS 12 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.37 1zwbA4 LYS 12 HG3 -0.15 -0.10 0.08 -0.04 1.46 1.25 1zwbA4 LYS 12 HD2 -0.14 -0.00 -0.08 -0.04 1.69 1.42 1zwbA4 LYS 12 HD3 -0.07 -0.06 -0.10 -0.04 1.68 1.41 1zwbA4 LYS 12 HE2 -0.14 -0.06 0.01 -0.04 2.99 2.76 1zwbA4 LYS 12 HE3 -0.27 -0.08 0.05 -0.04 2.99 2.64 1zwbA4 HIS 13 H 0.23 0.08 -0.15 -0.55 8.41 8.02 1zwbA4 HIS 13 HA -0.04 0.12 0.46 -0.75 4.63 4.41 1zwbA4 HIS 13 HB2 -0.05 0.03 0.05 -0.04 3.26 3.25 1zwbA4 HIS 13 HB3 -0.06 0.01 0.08 -0.04 3.20 3.18 1zwbA4 HIS 13 HD2 -0.07 -0.09 0.05 -0.04 6.97 6.82 1zwbA4 HIS 13 HE1 -0.28 0.02 -0.04 -0.04 7.75 7.41 1zwbA4 LEU 14 H -0.52 0.03 -0.43 -0.55 8.37 6.91 1zwbA4 LEU 14 HA -0.19 0.21 0.78 -0.75 4.35 4.40 1zwbA4 LEU 14 HB2 -0.20 0.02 0.05 -0.04 1.64 1.47 1zwbA4 LEU 14 HB3 -1.22 -0.07 -0.10 -0.04 1.64 0.21 1zwbA4 LEU 14 HG -0.15 0.19 -0.09 -0.04 1.64 1.54 1zwbA4 LEU 14 HD13 0.24 -0.05 -0.21 -0.04 0.93 0.87 1zwbA4 LEU 14 HD23 -0.17 -0.00 0.08 -0.04 0.89 0.76 1zwbA4 ASN 15 H -0.09 0.21 -0.34 -0.55 8.53 7.77 1zwbA4 ASN 15 HA -0.02 0.05 0.35 -0.75 4.76 4.39 1zwbA4 ASN 15 HB2 -0.01 0.13 -0.32 -0.04 2.88 2.64 1zwbA4 ASN 15 HB3 0.00 -0.28 0.09 -0.04 2.79 2.56 1zwbA4 ASN 15 HD21 0.00 0.03 -0.06 -0.04 7.03 6.96 1zwbA4 ASN 15 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1zwbA4 SER 16 H 0.00 0.11 0.13 -0.55 8.46 8.16 1zwbA4 SER 16 HA 0.01 0.24 0.44 -0.75 4.49 4.43 1zwbA4 SER 16 HB2 0.01 -0.11 0.23 -0.04 3.95 4.04 1zwbA4 SER 16 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 1zwbA4 MET 17 H 0.01 0.15 0.11 -0.55 8.47 8.19 1zwbA4 MET 17 HA 0.02 0.10 0.46 -0.75 4.52 4.36 1zwbA4 MET 17 HB2 0.01 0.03 0.13 -0.04 2.15 2.27 1zwbA4 MET 17 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 1zwbA4 MET 17 HG2 0.02 -0.05 0.14 -0.04 2.63 2.70 1zwbA4 MET 17 HG3 0.01 0.04 0.05 -0.04 2.56 2.62 1zwbA4 MET 17 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 1zwbA4 GLU 18 H 0.02 0.01 -0.46 -0.55 8.60 7.62 1zwbA4 GLU 18 HA 0.03 0.03 0.43 -0.75 4.29 4.03 1zwbA4 GLU 18 HB2 0.01 0.06 0.20 -0.04 2.09 2.32 1zwbA4 GLU 18 HB3 0.06 0.08 0.05 -0.04 1.99 2.13 1zwbA4 GLU 18 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1zwbA4 GLU 18 HG3 0.01 -0.09 0.01 -0.04 2.34 2.24 1zwbA4 ARG 19 H 0.02 0.30 -0.50 -0.55 8.46 7.73 1zwbA4 ARG 19 HA 0.06 -0.04 0.44 -0.75 4.34 4.05 1zwbA4 ARG 19 HB2 -0.03 0.18 0.16 -0.04 1.90 2.17 1zwbA4 ARG 19 HB3 0.02 0.21 0.16 -0.04 1.80 2.15 1zwbA4 ARG 19 HG2 0.04 -0.10 0.08 -0.04 1.67 1.65 1zwbA4 ARG 19 HG3 0.03 -0.16 0.05 -0.04 1.67 1.55 1zwbA4 ARG 19 HD2 0.03 0.10 -0.21 -0.04 3.22 3.10 1zwbA4 ARG 19 HD3 0.04 -0.01 -0.35 -0.04 3.22 2.87 1zwbA4 VAL 20 H 0.05 0.28 -0.39 -0.55 8.24 7.63 1zwbA4 VAL 20 HA 0.07 0.12 0.61 -0.75 4.13 4.18 1zwbA4 VAL 20 HB 0.04 0.04 0.08 -0.04 2.12 2.23 1zwbA4 VAL 20 HG13 0.03 0.09 0.00 -0.04 0.97 1.05 1zwbA4 VAL 20 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 1zwbA4 GLU 21 H 0.06 0.40 -0.10 -0.55 8.60 8.41 1zwbA4 GLU 21 HA 0.03 0.01 0.37 -0.75 4.29 3.94 1zwbA4 GLU 21 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1zwbA4 GLU 21 HB3 0.02 0.11 0.17 -0.04 1.99 2.25 1zwbA4 GLU 21 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 1zwbA4 GLU 21 HG3 -0.07 0.00 -0.06 -0.04 2.34 2.17 1zwbA4 TRP 22 H 0.22 0.54 -0.31 -0.55 7.97 7.88 1zwbA4 TRP 22 HA -0.01 0.04 0.45 -0.75 4.62 4.34 1zwbA4 TRP 22 HB2 -0.03 0.22 0.13 -0.04 3.23 3.50 1zwbA4 TRP 22 HB3 -0.01 -0.04 0.15 -0.04 3.23 3.29 1zwbA4 TRP 22 HD1 -0.05 0.03 -0.01 -0.04 7.22 7.16 1zwbA4 TRP 22 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.14 1zwbA4 TRP 22 HE3 0.01 -0.10 -0.52 -0.04 7.59 6.94 1zwbA4 TRP 22 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 1zwbA4 TRP 22 HZ3 0.01 -0.01 -0.23 -0.04 7.13 6.85 1zwbA4 TRP 22 HH2 0.00 0.03 -0.06 -0.04 7.19 7.12 1zwbA4 LEU 23 H 0.30 0.55 0.06 -0.55 8.37 8.73 1zwbA4 LEU 23 HA 0.20 -0.06 0.33 -0.75 4.35 4.06 1zwbA4 LEU 23 HB2 0.07 -0.07 0.11 -0.04 1.64 1.71 1zwbA4 LEU 23 HB3 0.10 0.28 0.25 -0.04 1.64 2.22 1zwbA4 LEU 23 HG 0.09 0.19 0.01 -0.04 1.64 1.89 1zwbA4 LEU 23 HD13 0.06 -0.02 -0.22 -0.04 0.93 0.71 1zwbA4 LEU 23 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.85 1zwbA4 ARG 24 H 0.14 0.54 -0.66 -0.55 8.46 7.93 1zwbA4 ARG 24 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 1zwbA4 ARG 24 HB2 0.05 0.21 0.16 -0.04 1.90 2.28 1zwbA4 ARG 24 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 1zwbA4 ARG 24 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 1zwbA4 ARG 24 HG3 0.05 -0.05 0.00 -0.04 1.67 1.63 1zwbA4 ARG 24 HD2 0.04 -0.09 -0.15 -0.04 3.22 2.97 1zwbA4 ARG 24 HD3 0.04 0.07 -0.20 -0.04 3.22 3.09 1zwbA4 LYS 25 H 0.09 0.53 0.07 -0.55 8.42 8.56 1zwbA4 LYS 25 HA 0.02 0.01 0.46 -0.75 4.32 4.06 1zwbA4 LYS 25 HB2 -0.20 0.18 0.26 -0.04 1.87 2.07 1zwbA4 LYS 25 HB3 -0.26 -0.05 -0.04 -0.04 1.79 1.41 1zwbA4 LYS 25 HG2 -0.20 -0.02 0.02 -0.04 1.46 1.21 1zwbA4 LYS 25 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.37 1zwbA4 LYS 25 HD2 -0.18 0.11 0.08 -0.04 1.69 1.66 1zwbA4 LYS 25 HD3 -0.13 -0.04 0.02 -0.04 1.68 1.48 1zwbA4 LYS 25 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1zwbA4 LYS 25 HE3 -0.03 -0.06 -0.11 -0.04 2.99 2.75 1zwbA4 LYS 26 H 0.44 0.61 -0.23 -0.55 8.42 8.68 1zwbA4 LYS 26 HA 0.52 0.02 0.35 -0.75 4.32 4.45 1zwbA4 LYS 26 HB2 0.41 -0.02 -0.16 -0.04 1.87 2.05 1zwbA4 LYS 26 HB3 0.11 0.07 -0.00 -0.04 1.79 1.93 1zwbA4 LYS 26 HG2 -0.11 -0.00 -0.00 -0.04 1.46 1.31 1zwbA4 LYS 26 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.40 1zwbA4 LYS 26 HD2 -1.18 -0.03 -0.13 -0.04 1.69 0.31 1zwbA4 LYS 26 HD3 -0.46 -0.01 -0.03 -0.04 1.68 1.13 1zwbA4 LYS 26 HE2 -1.46 0.01 -0.04 -0.04 2.99 1.47 1zwbA4 LYS 26 HE3 -1.50 -0.01 -0.03 -0.04 2.99 1.41 1zwbA4 LEU 27 H 0.15 0.52 -0.36 -0.55 8.37 8.14 1zwbA4 LEU 27 HA 0.09 0.05 0.51 -0.75 4.35 4.24 1zwbA4 LEU 27 HB2 0.08 0.16 0.16 -0.04 1.64 2.00 1zwbA4 LEU 27 HB3 0.07 0.06 0.08 -0.04 1.64 1.80 1zwbA4 LEU 27 HG 0.07 -0.02 0.02 -0.04 1.64 1.67 1zwbA4 LEU 27 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 1zwbA4 LEU 27 HD23 0.08 -0.01 -0.23 -0.04 0.89 0.70 1zwbA4 GLN 28 H 0.09 0.41 -0.12 -0.55 8.47 8.30 1zwbA4 GLN 28 HA 0.07 0.02 0.24 -0.75 4.36 3.93 1zwbA4 GLN 28 HB2 0.03 0.08 0.08 -0.04 2.15 2.31 1zwbA4 GLN 28 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1zwbA4 GLN 28 HG2 0.03 -0.00 -0.01 -0.04 2.40 2.38 1zwbA4 GLN 28 HG3 0.05 0.12 0.11 -0.04 2.39 2.63 1zwbA4 GLN 28 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1zwbA4 GLN 28 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1zwbA4 ASP 29 H 0.10 0.21 -0.92 -0.55 8.40 7.24 1zwbA4 ASP 29 HA 0.01 0.07 0.49 -0.75 4.63 4.44 1zwbA4 ASP 29 HB2 0.16 0.23 0.17 -0.04 2.71 3.23 1zwbA4 ASP 29 HB3 0.08 -0.04 0.02 -0.04 2.70 2.72 1zwbA4 VAL 30 H 0.07 0.35 -0.21 -0.55 8.24 7.90 1zwbA4 VAL 30 HA 0.04 0.13 0.61 -0.75 4.13 4.15 1zwbA4 VAL 30 HB 0.12 0.02 0.23 -0.04 2.12 2.45 1zwbA4 VAL 30 HG13 0.07 -0.01 0.12 -0.04 0.97 1.12 1zwbA4 VAL 30 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 1zwbA4 HIS 31 H -0.16 0.46 -0.98 -0.55 8.41 7.18 1zwbA4 HIS 31 HA 0.06 0.07 0.25 -0.75 4.63 4.27 1zwbA4 HIS 31 HB2 0.16 0.19 0.00 -0.04 3.26 3.58 1zwbA4 HIS 31 HB3 0.11 -0.04 0.12 -0.04 3.20 3.35 1zwbA4 HIS 31 HD2 0.05 -0.02 0.02 -0.04 6.97 6.97 1zwbA4 HIS 31 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1zwbA4 ASN 32 H 0.12 0.17 -0.58 -0.55 8.53 7.69 1zwbA4 ASN 32 HA 0.10 0.01 -0.28 -0.75 4.76 3.83 1zwbA4 ASN 32 HB2 0.06 -0.11 -0.22 -0.04 2.88 2.56 1zwbA4 ASN 32 HB3 0.07 0.21 0.17 -0.04 2.79 3.19 1zwbA4 ASN 32 HD21 0.02 -0.04 0.02 -0.04 7.03 6.98 1zwbA4 ASN 32 HD22 0.02 0.03 0.09 -0.04 7.74 7.84 1zwbA4 PHE 33 H 0.25 0.24 -0.16 -0.55 8.34 8.12 1zwbA4 PHE 33 HA 0.04 0.09 0.54 -0.75 4.62 4.53 1zwbA4 PHE 33 HB2 0.07 0.21 0.11 -0.04 3.15 3.50 1zwbA4 PHE 33 HB3 0.05 -0.06 0.22 -0.04 3.06 3.23 1zwbA4 PHE 33 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 1zwbA4 PHE 33 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1zwbA4 PHE 33 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 1zwbA4 VAL 34 H -0.16 0.41 0.12 -0.55 8.24 8.06 1zwbA4 VAL 34 HA 0.00 0.07 0.63 -0.75 4.13 4.08 1zwbA4 VAL 34 HB 0.05 0.07 -0.20 -0.04 2.12 2.00 1zwbA4 VAL 34 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1zwbA4 VAL 34 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 1zwbA4 ALA 35 H -0.04 0.27 0.10 -0.55 8.40 8.18 1zwbA4 ALA 35 HA -0.06 0.05 0.57 -0.75 4.34 4.15 1zwbA4 ALA 35 HB3 -0.12 0.03 -0.06 -0.04 1.41 1.22 1zwbA4 LEU 36 H -0.03 0.12 0.04 -0.55 8.37 7.96 1zwbA4 LEU 36 HA -0.01 0.21 0.55 -0.75 4.35 4.35 1zwbA4 LEU 36 HB2 -0.00 -0.01 -0.25 -0.04 1.64 1.33 1zwbA4 LEU 36 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 1zwbA4 LEU 36 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 1zwbA4 LEU 36 HD13 0.01 0.04 0.04 -0.04 0.93 0.97 1zwbA4 LEU 36 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85