============================================================================= 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 8.865 -1.790 7.363 -99.200 -91.000 HIS 11 0.900 11.685 -3.846 -3.609 -99.200 -91.000 TRP 20 1.040 1.741 -1.548 -2.980 -99.200 -91.000 TRP6 20 1.020 3.036 0.237 -2.064 -99.200 -91.000 HIS 29 0.900 -9.791 -2.083 4.295 -99.200 -91.000 PHE 31 1.000 -5.917 2.541 8.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwfA1 GLU 2 H 0.00 0.04 0.02 -0.55 8.60 8.11 1zwfA1 GLU 2 HA -0.02 -0.07 0.18 -0.75 4.29 3.63 1zwfA1 GLU 2 HB2 -0.06 0.00 0.02 -0.04 2.09 2.02 1zwfA1 GLU 2 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1zwfA1 GLU 2 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1zwfA1 GLU 2 HG3 0.05 0.03 -0.24 -0.04 2.34 2.14 1zwfA1 ILE 3 H 0.03 0.13 0.09 -0.55 8.25 7.95 1zwfA1 ILE 3 HA 0.04 0.28 0.87 -0.75 4.18 4.62 1zwfA1 ILE 3 HB 0.02 -0.21 0.07 -0.04 1.89 1.74 1zwfA1 ILE 3 HG12 0.03 -0.07 -0.22 -0.04 1.49 1.18 1zwfA1 ILE 3 HG13 0.01 0.05 -0.05 -0.04 1.21 1.18 1zwfA1 ILE 3 HG23 0.01 -0.01 0.07 -0.04 0.93 0.95 1zwfA1 ILE 3 HD13 0.03 0.07 -0.08 -0.04 0.88 0.85 1zwfA1 GLN 4 H 0.03 0.23 0.13 -0.55 8.47 8.31 1zwfA1 GLN 4 HA 0.05 0.10 0.37 -0.75 4.36 4.13 1zwfA1 GLN 4 HB2 -0.02 0.06 0.04 -0.04 2.15 2.20 1zwfA1 GLN 4 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1zwfA1 GLN 4 HG2 -0.08 -0.24 0.06 -0.04 2.40 2.10 1zwfA1 GLN 4 HG3 -0.09 0.12 -0.04 -0.04 2.39 2.35 1zwfA1 GLN 4 HE21 0.08 0.25 -0.01 -0.04 6.97 7.25 1zwfA1 GLN 4 HE22 0.12 -0.08 -0.01 -0.04 7.69 7.68 1zwfA1 LEU 5 H -0.05 0.00 -0.21 -0.55 8.37 7.57 1zwfA1 LEU 5 HA -0.03 0.19 0.60 -0.75 4.35 4.36 1zwfA1 LEU 5 HB2 -0.14 0.05 -0.03 -0.04 1.64 1.48 1zwfA1 LEU 5 HB3 -0.23 0.05 -0.04 -0.04 1.64 1.38 1zwfA1 LEU 5 HG -0.08 -0.22 -0.00 -0.04 1.64 1.30 1zwfA1 LEU 5 HD13 -0.21 0.03 -0.11 -0.04 0.93 0.59 1zwfA1 LEU 5 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.56 1zwfA1 MET 6 H 0.04 -0.12 -0.23 -0.55 8.47 7.61 1zwfA1 MET 6 HA 0.35 0.12 0.38 -0.75 4.52 4.61 1zwfA1 MET 6 HB2 0.06 -0.08 0.09 -0.04 2.15 2.18 1zwfA1 MET 6 HB3 0.09 -0.17 0.05 -0.04 2.03 1.96 1zwfA1 MET 6 HG2 0.16 -0.04 -0.01 -0.04 2.63 2.70 1zwfA1 MET 6 HG3 0.50 0.19 0.06 -0.04 2.56 3.27 1zwfA1 MET 6 HE3 0.27 0.01 -0.03 -0.04 2.10 2.31 1zwfA1 HIS 7 H 0.16 0.41 -0.22 -0.55 8.41 8.21 1zwfA1 HIS 7 HA 0.03 -0.01 0.33 -0.75 4.63 4.23 1zwfA1 HIS 7 HB2 0.02 0.14 0.07 -0.04 3.26 3.45 1zwfA1 HIS 7 HB3 0.01 0.02 -0.04 -0.04 3.20 3.15 1zwfA1 HIS 7 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1zwfA1 HIS 7 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1zwfA1 ASN 8 H 0.15 0.13 -0.36 -0.55 8.53 7.91 1zwfA1 ASN 8 HA 0.06 0.09 0.57 -0.75 4.76 4.73 1zwfA1 ASN 8 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 1zwfA1 ASN 8 HB3 0.06 0.05 -0.05 -0.04 2.79 2.81 1zwfA1 ASN 8 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1zwfA1 ASN 8 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 1zwfA1 LEU 9 H 0.04 0.10 0.05 -0.55 8.37 8.01 1zwfA1 LEU 9 HA 0.05 -0.02 0.38 -0.75 4.35 4.00 1zwfA1 LEU 9 HB2 0.45 0.33 0.14 -0.04 1.64 2.52 1zwfA1 LEU 9 HB3 0.45 -0.05 0.03 -0.04 1.64 2.03 1zwfA1 LEU 9 HG 0.10 -0.07 -0.05 -0.04 1.64 1.58 1zwfA1 LEU 9 HD13 0.10 0.01 -0.17 -0.04 0.93 0.82 1zwfA1 LEU 9 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1zwfA1 GLY 10 H 0.23 0.53 0.05 -0.55 8.43 8.70 1zwfA1 GLY 10 HA2 -0.66 0.12 0.84 -0.51 4.01 3.80 1zwfA1 GLY 10 HA3 -2.00 -0.07 0.25 -0.51 4.01 1.68 1zwfA1 LYS 11 H -0.38 0.11 -0.18 -0.55 8.42 7.42 1zwfA1 LYS 11 HA -0.14 0.23 0.43 -0.75 4.32 4.09 1zwfA1 LYS 11 HB2 -0.12 0.18 0.10 -0.04 1.87 1.99 1zwfA1 LYS 11 HB3 -0.41 -0.12 0.12 -0.04 1.79 1.34 1zwfA1 LYS 11 HG2 -0.08 -0.06 -0.03 -0.04 1.46 1.24 1zwfA1 LYS 11 HG3 -0.11 -0.03 -0.14 -0.04 1.46 1.14 1zwfA1 LYS 11 HD2 0.05 0.08 0.07 -0.04 1.69 1.85 1zwfA1 LYS 11 HD3 -0.10 -0.08 0.01 -0.04 1.68 1.47 1zwfA1 LYS 11 HE2 -0.10 0.27 0.14 -0.04 2.99 3.26 1zwfA1 LYS 11 HE3 -0.63 -0.13 0.06 -0.04 2.99 2.25 1zwfA1 HIS 12 H -0.76 0.08 -0.02 -0.55 8.41 7.16 1zwfA1 HIS 12 HA -0.12 0.18 0.84 -0.75 4.63 4.77 1zwfA1 HIS 12 HB2 -0.08 0.00 0.01 -0.04 3.26 3.15 1zwfA1 HIS 12 HB3 -0.08 0.04 -0.03 -0.04 3.20 3.09 1zwfA1 HIS 12 HD2 -0.05 0.03 -0.03 -0.04 6.97 6.87 1zwfA1 HIS 12 HE1 -0.08 0.01 0.01 -0.04 7.75 7.65 1zwfA1 LEU 13 H -0.01 0.22 0.13 -0.55 8.37 8.16 1zwfA1 LEU 13 HA -0.07 0.15 0.69 -0.75 4.35 4.36 1zwfA1 LEU 13 HB2 -0.24 0.10 -0.33 -0.04 1.64 1.13 1zwfA1 LEU 13 HB3 -0.04 -0.08 -0.16 -0.04 1.64 1.32 1zwfA1 LEU 13 HG -0.24 0.00 0.17 -0.04 1.64 1.53 1zwfA1 LEU 13 HD13 -1.22 0.02 -0.30 -0.04 0.93 -0.62 1zwfA1 LEU 13 HD23 -0.06 -0.02 -0.25 -0.04 0.89 0.52 1zwfA1 ASN 14 H -0.02 0.18 0.17 -0.55 8.53 8.31 1zwfA1 ASN 14 HA 0.01 0.24 0.87 -0.75 4.76 5.12 1zwfA1 ASN 14 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 1zwfA1 ASN 14 HB3 -0.01 0.13 -0.03 -0.04 2.79 2.84 1zwfA1 ASN 14 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.91 1zwfA1 ASN 14 HD22 -0.02 0.08 0.02 -0.04 7.74 7.78 1zwfA1 SER 15 H 0.02 0.26 0.14 -0.55 8.46 8.34 1zwfA1 SER 15 HA 0.06 0.08 0.39 -0.75 4.49 4.25 1zwfA1 SER 15 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 1zwfA1 SER 15 HB3 0.03 0.07 0.02 -0.04 3.93 4.00 1zwfA1 MET 16 H 0.02 0.12 -0.23 -0.55 8.47 7.84 1zwfA1 MET 16 HA 0.04 0.12 0.57 -0.75 4.52 4.50 1zwfA1 MET 16 HB2 0.02 0.05 0.17 -0.04 2.15 2.35 1zwfA1 MET 16 HB3 0.02 0.02 0.08 -0.04 2.03 2.11 1zwfA1 MET 16 HG2 0.01 0.01 0.01 -0.04 2.63 2.62 1zwfA1 MET 16 HG3 0.01 -0.03 -0.09 -0.04 2.56 2.41 1zwfA1 MET 16 HE3 0.01 -0.00 -0.17 -0.04 2.10 1.90 1zwfA1 GLU 17 H 0.05 0.69 -0.19 -0.55 8.60 8.60 1zwfA1 GLU 17 HA 0.04 0.19 0.85 -0.75 4.29 4.63 1zwfA1 GLU 17 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1zwfA1 GLU 17 HB3 -0.03 -0.10 0.18 -0.04 1.99 2.00 1zwfA1 GLU 17 HG2 -0.08 0.00 0.02 -0.04 2.34 2.25 1zwfA1 GLU 17 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 1zwfA1 ARG 18 H 0.11 0.28 0.05 -0.55 8.46 8.35 1zwfA1 ARG 18 HA 0.58 0.09 0.36 -0.75 4.34 4.61 1zwfA1 ARG 18 HB2 0.14 0.12 0.15 -0.04 1.90 2.28 1zwfA1 ARG 18 HB3 0.21 0.05 -0.06 -0.04 1.80 1.96 1zwfA1 ARG 18 HG2 0.26 0.06 -0.08 -0.04 1.67 1.87 1zwfA1 ARG 18 HG3 0.31 0.01 -0.08 -0.04 1.67 1.88 1zwfA1 ARG 18 HD2 0.06 -0.10 -0.49 -0.04 3.22 2.65 1zwfA1 ARG 18 HD3 0.09 -0.01 -0.30 -0.04 3.22 2.96 1zwfA1 VAL 19 H 0.11 0.33 -0.12 -0.55 8.24 8.01 1zwfA1 VAL 19 HA 0.06 0.07 0.34 -0.75 4.13 3.85 1zwfA1 VAL 19 HB 0.05 0.05 0.11 -0.04 2.12 2.28 1zwfA1 VAL 19 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 1zwfA1 VAL 19 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1zwfA1 GLU 20 H 0.10 0.17 -0.42 -0.55 8.60 7.90 1zwfA1 GLU 20 HA 0.07 0.09 0.55 -0.75 4.29 4.25 1zwfA1 GLU 20 HB2 0.08 0.07 0.14 -0.04 2.09 2.34 1zwfA1 GLU 20 HB3 0.08 0.01 0.01 -0.04 1.99 2.05 1zwfA1 GLU 20 HG2 0.04 0.02 0.04 -0.04 2.34 2.41 1zwfA1 GLU 20 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 1zwfA1 TRP 21 H 0.27 0.51 -0.09 -0.55 7.97 8.12 1zwfA1 TRP 21 HA 0.00 -0.00 0.38 -0.75 4.62 4.25 1zwfA1 TRP 21 HB2 0.00 0.14 0.07 -0.04 3.23 3.40 1zwfA1 TRP 21 HB3 0.00 0.05 0.18 -0.04 3.23 3.42 1zwfA1 TRP 21 HD1 -0.01 -0.04 0.04 -0.04 7.22 7.17 1zwfA1 TRP 21 HE1 -0.02 -0.01 0.01 -0.04 10.20 10.14 1zwfA1 TRP 21 HE3 -0.00 -0.11 -0.05 -0.04 7.59 7.39 1zwfA1 TRP 21 HZ2 -0.03 0.18 0.07 -0.04 7.44 7.63 1zwfA1 TRP 21 HZ3 -0.01 -0.06 -0.06 -0.04 7.13 6.96 1zwfA1 TRP 21 HH2 -0.02 -0.00 0.03 -0.04 7.19 7.15 1zwfA1 LEU 22 H 0.13 0.75 -0.27 -0.55 8.37 8.43 1zwfA1 LEU 22 HA -0.30 -0.01 0.37 -0.75 4.35 3.66 1zwfA1 LEU 22 HB2 -0.09 -0.06 0.05 -0.04 1.64 1.50 1zwfA1 LEU 22 HB3 0.00 0.21 0.10 -0.04 1.64 1.91 1zwfA1 LEU 22 HG 0.00 0.05 -0.02 -0.04 1.64 1.63 1zwfA1 LEU 22 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.63 1zwfA1 LEU 22 HD23 0.01 -0.04 0.05 -0.04 0.89 0.86 1zwfA1 ARG 23 H 0.02 0.30 -0.38 -0.55 8.46 7.85 1zwfA1 ARG 23 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1zwfA1 ARG 23 HB2 0.03 0.11 0.23 -0.04 1.90 2.23 1zwfA1 ARG 23 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 1zwfA1 ARG 23 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1zwfA1 ARG 23 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 1zwfA1 ARG 23 HD2 0.03 0.01 0.06 -0.04 3.22 3.28 1zwfA1 ARG 23 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1zwfA1 LYS 24 H 0.05 0.35 -0.09 -0.55 8.42 8.17 1zwfA1 LYS 24 HA 0.02 0.03 0.43 -0.75 4.32 4.04 1zwfA1 LYS 24 HB2 0.14 0.05 0.16 -0.04 1.87 2.18 1zwfA1 LYS 24 HB3 0.13 0.02 -0.04 -0.04 1.79 1.86 1zwfA1 LYS 24 HG2 0.05 -0.01 0.04 -0.04 1.46 1.49 1zwfA1 LYS 24 HG3 0.08 0.00 0.02 -0.04 1.46 1.52 1zwfA1 LYS 24 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.69 1zwfA1 LYS 24 HD3 0.10 0.00 -0.02 -0.04 1.68 1.72 1zwfA1 LYS 24 HE2 0.06 0.01 -0.06 -0.04 2.99 2.96 1zwfA1 LYS 24 HE3 0.05 -0.01 -0.09 -0.04 2.99 2.90 1zwfA1 LYS 25 H -0.17 0.77 -0.09 -0.55 8.42 8.37 1zwfA1 LYS 25 HA -0.21 -0.01 0.35 -0.75 4.32 3.70 1zwfA1 LYS 25 HB2 -0.43 0.08 0.18 -0.04 1.87 1.67 1zwfA1 LYS 25 HB3 -0.40 -0.06 -0.03 -0.04 1.79 1.26 1zwfA1 LYS 25 HG2 -1.05 -0.00 -0.00 -0.04 1.46 0.36 1zwfA1 LYS 25 HG3 -1.87 -0.06 -0.16 -0.04 1.46 -0.67 1zwfA1 LYS 25 HD2 -1.27 -0.02 -0.10 -0.04 1.69 0.26 1zwfA1 LYS 25 HD3 -0.50 -0.06 -0.07 -0.04 1.68 1.01 1zwfA1 LYS 25 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1zwfA1 LYS 25 HE3 -0.07 0.05 -0.38 -0.04 2.99 2.54 1zwfA1 LEU 26 H -0.08 0.54 -0.29 -0.55 8.37 7.99 1zwfA1 LEU 26 HA 0.00 -0.05 0.48 -0.75 4.35 4.03 1zwfA1 LEU 26 HB2 -0.03 0.08 0.16 -0.04 1.64 1.81 1zwfA1 LEU 26 HB3 0.00 0.12 0.13 -0.04 1.64 1.85 1zwfA1 LEU 26 HG 0.07 -0.06 0.05 -0.04 1.64 1.66 1zwfA1 LEU 26 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 1zwfA1 LEU 26 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1zwfA1 GLN 27 H 0.01 0.34 -0.19 -0.55 8.47 8.08 1zwfA1 GLN 27 HA -0.02 -0.01 0.39 -0.75 4.36 3.98 1zwfA1 GLN 27 HB2 0.02 0.13 0.15 -0.04 2.15 2.41 1zwfA1 GLN 27 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1zwfA1 GLN 27 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 1zwfA1 GLN 27 HG3 -0.01 0.00 0.06 -0.04 2.39 2.41 1zwfA1 GLN 27 HE21 0.00 0.04 -0.08 -0.04 6.97 6.88 1zwfA1 GLN 27 HE22 0.01 -0.10 -0.21 -0.04 7.69 7.36 1zwfA1 ASP 28 H 0.02 0.38 -0.30 -0.55 8.40 7.96 1zwfA1 ASP 28 HA 0.05 0.01 0.44 -0.75 4.63 4.37 1zwfA1 ASP 28 HB2 -0.08 0.09 0.17 -0.04 2.71 2.84 1zwfA1 ASP 28 HB3 -0.06 -0.06 -0.04 -0.04 2.70 2.50 1zwfA1 VAL 29 H -0.08 0.36 0.00 -0.55 8.24 7.97 1zwfA1 VAL 29 HA -0.51 0.18 0.83 -0.75 4.13 3.87 1zwfA1 VAL 29 HB -1.69 -0.03 -0.10 -0.04 2.12 0.26 1zwfA1 VAL 29 HG13 -0.50 0.00 -0.19 -0.04 0.97 0.24 1zwfA1 VAL 29 HG23 -0.29 0.04 -0.05 -0.04 0.95 0.61 1zwfA1 HIS 30 H -0.01 0.14 0.14 -0.55 8.41 8.13 1zwfA1 HIS 30 HA 0.04 -0.03 0.43 -0.75 4.63 4.32 1zwfA1 HIS 30 HB2 0.05 -0.12 0.15 -0.04 3.26 3.30 1zwfA1 HIS 30 HB3 0.02 0.12 0.09 -0.04 3.20 3.39 1zwfA1 HIS 30 HD2 0.06 -0.16 0.07 -0.04 6.97 6.89 1zwfA1 HIS 30 HE1 -0.01 0.25 -0.42 -0.04 7.75 7.53 1zwfA1 ASN 31 H 0.10 0.09 0.32 -0.55 8.53 8.49 1zwfA1 ASN 31 HA -0.03 0.18 0.82 -0.75 4.76 4.98 1zwfA1 ASN 31 HB2 0.06 0.03 0.08 -0.04 2.88 3.01 1zwfA1 ASN 31 HB3 0.06 -0.04 0.20 -0.04 2.79 2.97 1zwfA1 ASN 31 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 1zwfA1 ASN 31 HD22 -0.07 0.06 -0.01 -0.04 7.74 7.68 1zwfA1 PHE 32 H 0.05 0.11 0.22 -0.55 8.34 8.16 1zwfA1 PHE 32 HA -0.07 0.04 0.35 -0.75 4.62 4.18 1zwfA1 PHE 32 HB2 -0.10 0.00 0.18 -0.04 3.15 3.19 1zwfA1 PHE 32 HB3 -0.27 0.21 0.11 -0.04 3.06 3.07 1zwfA1 PHE 32 HD2 -0.14 0.10 -0.55 -0.04 7.28 6.64 1zwfA1 PHE 32 HE2 -0.07 0.05 -0.22 -0.04 7.38 7.10 1zwfA1 PHE 32 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.09 1zwfA1 VAL 33 H -0.14 0.01 -0.55 -0.55 8.24 7.01 1zwfA1 VAL 33 HA -0.16 -0.01 0.23 -0.75 4.13 3.45 1zwfA1 VAL 33 HB -0.08 0.13 0.05 -0.04 2.12 2.18 1zwfA1 VAL 33 HG13 -0.07 -0.00 0.07 -0.04 0.97 0.92 1zwfA1 VAL 33 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.69 1zwfA1 ALA 34 H -1.03 0.71 -0.33 -0.55 8.40 7.21 1zwfA1 ALA 34 HA -1.70 0.02 0.22 -0.75 4.34 2.13 1zwfA1 ALA 34 HB3 -0.30 0.01 0.01 -0.04 1.41 1.09 1zwfA1 LEU 35 H -0.41 0.41 -0.36 -0.55 8.37 7.46 1zwfA1 LEU 35 HA -0.01 0.16 0.48 -0.75 4.35 4.23 1zwfA1 LEU 35 HB2 -0.02 0.08 -0.02 -0.04 1.64 1.65 1zwfA1 LEU 35 HB3 0.13 -0.01 0.07 -0.04 1.64 1.79 1zwfA1 LEU 35 HG 0.02 0.02 0.05 -0.04 1.64 1.68 1zwfA1 LEU 35 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1zwfA1 LEU 35 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91