============================================================================= 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 9.299 4.314 5.026 -99.200 -91.000 HIS 11 0.900 9.537 -3.948 -4.685 -99.200 -91.000 TRP 20 1.040 1.913 -0.913 -2.694 -99.200 -91.000 TRP6 20 1.020 2.786 1.098 -1.744 -99.200 -91.000 HIS 29 0.900 -10.200 1.125 3.162 -99.200 -91.000 PHE 31 1.000 -7.936 -3.169 8.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwfA4 GLU 2 H 0.01 0.11 0.09 -0.55 8.60 8.27 1zwfA4 GLU 2 HA 0.00 0.05 0.23 -0.75 4.29 3.82 1zwfA4 GLU 2 HB2 0.01 0.09 0.06 -0.04 2.09 2.21 1zwfA4 GLU 2 HB3 0.03 -0.27 -0.04 -0.04 1.99 1.66 1zwfA4 GLU 2 HG2 0.00 0.08 0.06 -0.04 2.34 2.44 1zwfA4 GLU 2 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1zwfA4 ILE 3 H 0.05 0.14 0.05 -0.55 8.25 7.94 1zwfA4 ILE 3 HA 0.12 0.07 0.38 -0.75 4.18 3.99 1zwfA4 ILE 3 HB -0.05 0.17 0.37 -0.04 1.89 2.34 1zwfA4 ILE 3 HG12 0.01 -0.03 -0.51 -0.04 1.49 0.92 1zwfA4 ILE 3 HG13 -0.00 0.05 -0.07 -0.04 1.21 1.14 1zwfA4 ILE 3 HG23 -0.11 0.01 -0.05 -0.04 0.93 0.73 1zwfA4 ILE 3 HD13 0.05 -0.00 -0.00 -0.04 0.88 0.89 1zwfA4 GLN 4 H -0.02 0.63 -0.14 -0.55 8.47 8.39 1zwfA4 GLN 4 HA -0.05 0.10 0.38 -0.75 4.36 4.04 1zwfA4 GLN 4 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 1zwfA4 GLN 4 HB3 -0.00 0.03 0.00 -0.04 2.02 2.01 1zwfA4 GLN 4 HG2 -0.04 0.03 0.04 -0.04 2.40 2.38 1zwfA4 GLN 4 HG3 -0.10 -0.02 0.06 -0.04 2.39 2.28 1zwfA4 GLN 4 HE21 -0.05 -0.02 0.19 -0.04 6.97 7.04 1zwfA4 GLN 4 HE22 -0.03 -0.00 0.11 -0.04 7.69 7.72 1zwfA4 LEU 5 H 0.04 0.05 -0.35 -0.55 8.37 7.55 1zwfA4 LEU 5 HA 0.05 0.11 0.35 -0.75 4.35 4.11 1zwfA4 LEU 5 HB2 0.04 -0.05 0.04 -0.04 1.64 1.63 1zwfA4 LEU 5 HB3 0.05 0.03 -0.06 -0.04 1.64 1.63 1zwfA4 LEU 5 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 1zwfA4 LEU 5 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 1zwfA4 LEU 5 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1zwfA4 MET 6 H 0.11 -0.06 -0.29 -0.55 8.47 7.68 1zwfA4 MET 6 HA 0.14 0.09 0.38 -0.75 4.52 4.38 1zwfA4 MET 6 HB2 0.17 0.01 0.09 -0.04 2.15 2.39 1zwfA4 MET 6 HB3 0.14 0.09 0.01 -0.04 2.03 2.22 1zwfA4 MET 6 HG2 0.09 0.08 0.02 -0.04 2.63 2.77 1zwfA4 MET 6 HG3 0.09 -0.09 -0.01 -0.04 2.56 2.50 1zwfA4 MET 6 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 1zwfA4 HIS 7 H 0.27 0.37 -0.31 -0.55 8.41 8.20 1zwfA4 HIS 7 HA 0.04 0.05 0.34 -0.75 4.63 4.30 1zwfA4 HIS 7 HB2 0.02 0.01 0.17 -0.04 3.26 3.43 1zwfA4 HIS 7 HB3 0.01 -0.02 -0.05 -0.04 3.20 3.09 1zwfA4 HIS 7 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.91 1zwfA4 HIS 7 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 1zwfA4 ASN 8 H 0.11 0.49 -0.08 -0.55 8.53 8.50 1zwfA4 ASN 8 HA 0.03 0.02 0.40 -0.75 4.76 4.45 1zwfA4 ASN 8 HB2 0.04 -0.06 0.07 -0.04 2.88 2.89 1zwfA4 ASN 8 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 1zwfA4 ASN 8 HD21 0.05 0.16 0.01 -0.04 7.03 7.21 1zwfA4 ASN 8 HD22 0.04 -0.11 0.04 -0.04 7.74 7.67 1zwfA4 LEU 9 H 0.05 0.34 -0.47 -0.55 8.37 7.74 1zwfA4 LEU 9 HA -0.02 -0.06 0.53 -0.75 4.35 4.04 1zwfA4 LEU 9 HB2 0.09 0.14 0.10 -0.04 1.64 1.94 1zwfA4 LEU 9 HB3 0.19 0.03 0.15 -0.04 1.64 1.97 1zwfA4 LEU 9 HG 0.15 -0.03 -0.03 -0.04 1.64 1.69 1zwfA4 LEU 9 HD13 0.25 -0.02 -0.13 -0.04 0.93 1.00 1zwfA4 LEU 9 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1zwfA4 GLY 10 H -0.38 0.12 0.21 -0.55 8.43 7.84 1zwfA4 GLY 10 HA2 -1.25 -0.09 0.26 -0.51 4.01 2.43 1zwfA4 GLY 10 HA3 -2.27 0.17 0.60 -0.51 4.01 2.00 1zwfA4 LYS 11 H -0.51 0.22 -0.02 -0.55 8.42 7.55 1zwfA4 LYS 11 HA -0.27 0.17 0.72 -0.75 4.32 4.19 1zwfA4 LYS 11 HB2 -0.08 0.18 0.09 -0.04 1.87 2.02 1zwfA4 LYS 11 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 1zwfA4 LYS 11 HG2 -0.04 -0.11 0.13 -0.04 1.46 1.40 1zwfA4 LYS 11 HG3 -0.07 0.15 0.01 -0.04 1.46 1.51 1zwfA4 LYS 11 HD2 0.05 -0.05 -0.08 -0.04 1.69 1.57 1zwfA4 LYS 11 HD3 0.03 -0.02 -0.19 -0.04 1.68 1.46 1zwfA4 LYS 11 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1zwfA4 LYS 11 HE3 0.03 0.00 0.04 -0.04 2.99 3.02 1zwfA4 HIS 12 H -0.76 0.07 -0.45 -0.55 8.41 6.72 1zwfA4 HIS 12 HA -0.09 0.13 0.52 -0.75 4.63 4.43 1zwfA4 HIS 12 HB2 -0.07 0.00 0.16 -0.04 3.26 3.31 1zwfA4 HIS 12 HB3 -0.08 0.14 -0.01 -0.04 3.20 3.21 1zwfA4 HIS 12 HD2 -0.09 0.00 0.07 -0.04 6.97 6.91 1zwfA4 HIS 12 HE1 -0.11 0.10 0.07 -0.04 7.75 7.77 1zwfA4 LEU 13 H -0.17 0.16 -0.08 -0.55 8.37 7.73 1zwfA4 LEU 13 HA -0.07 0.23 0.91 -0.75 4.35 4.66 1zwfA4 LEU 13 HB2 -0.07 0.02 -0.05 -0.04 1.64 1.50 1zwfA4 LEU 13 HB3 -0.09 -0.20 -0.36 -0.04 1.64 0.95 1zwfA4 LEU 13 HG -0.45 -0.05 -0.22 -0.04 1.64 0.88 1zwfA4 LEU 13 HD13 -0.69 0.05 -0.05 -0.04 0.93 0.21 1zwfA4 LEU 13 HD23 -0.62 0.06 -0.34 -0.04 0.89 -0.05 1zwfA4 ASN 14 H -0.08 0.18 0.08 -0.55 8.53 8.16 1zwfA4 ASN 14 HA -0.01 0.12 0.40 -0.75 4.76 4.52 1zwfA4 ASN 14 HB2 -0.00 0.03 0.13 -0.04 2.88 2.99 1zwfA4 ASN 14 HB3 -0.01 0.07 0.05 -0.04 2.79 2.87 1zwfA4 ASN 14 HD21 0.00 0.03 -0.19 -0.04 7.03 6.83 1zwfA4 ASN 14 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.65 1zwfA4 SER 15 H 0.01 0.43 0.09 -0.55 8.46 8.45 1zwfA4 SER 15 HA 0.03 0.18 0.63 -0.75 4.49 4.58 1zwfA4 SER 15 HB2 0.01 -0.02 -0.11 -0.04 3.95 3.79 1zwfA4 SER 15 HB3 0.02 0.03 -0.06 -0.04 3.93 3.88 1zwfA4 MET 16 H 0.01 0.21 0.26 -0.55 8.47 8.40 1zwfA4 MET 16 HA 0.03 0.25 0.93 -0.75 4.52 4.97 1zwfA4 MET 16 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 1zwfA4 MET 16 HB3 0.02 0.06 0.07 -0.04 2.03 2.13 1zwfA4 MET 16 HG2 0.01 -0.00 0.12 -0.04 2.63 2.72 1zwfA4 MET 16 HG3 0.01 0.00 0.09 -0.04 2.56 2.62 1zwfA4 MET 16 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1zwfA4 GLU 17 H 0.01 0.05 0.12 -0.55 8.60 8.24 1zwfA4 GLU 17 HA 0.04 0.27 0.89 -0.75 4.29 4.73 1zwfA4 GLU 17 HB2 -0.08 -0.05 0.13 -0.04 2.09 2.05 1zwfA4 GLU 17 HB3 -0.00 0.09 0.18 -0.04 1.99 2.21 1zwfA4 GLU 17 HG2 -0.00 -0.07 0.31 -0.04 2.34 2.53 1zwfA4 GLU 17 HG3 -0.00 0.34 0.29 -0.04 2.34 2.92 1zwfA4 ARG 18 H 0.05 -0.06 -0.26 -0.55 8.46 7.64 1zwfA4 ARG 18 HA 0.35 0.14 0.37 -0.75 4.34 4.44 1zwfA4 ARG 18 HB2 0.21 0.13 -0.13 -0.04 1.90 2.06 1zwfA4 ARG 18 HB3 0.10 -0.08 -0.15 -0.04 1.80 1.63 1zwfA4 ARG 18 HG2 0.05 0.10 -0.56 -0.04 1.67 1.23 1zwfA4 ARG 18 HG3 0.06 -0.22 -0.39 -0.04 1.67 1.08 1zwfA4 ARG 18 HD2 0.07 -0.01 -0.31 -0.04 3.22 2.93 1zwfA4 ARG 18 HD3 0.08 0.02 -0.18 -0.04 3.22 3.10 1zwfA4 VAL 19 H 0.08 0.08 -0.47 -0.55 8.24 7.38 1zwfA4 VAL 19 HA 0.06 0.12 0.36 -0.75 4.13 3.90 1zwfA4 VAL 19 HB 0.04 0.13 0.12 -0.04 2.12 2.36 1zwfA4 VAL 19 HG13 0.04 -0.05 -0.00 -0.04 0.97 0.92 1zwfA4 VAL 19 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1zwfA4 GLU 20 H 0.08 0.15 -0.40 -0.55 8.60 7.88 1zwfA4 GLU 20 HA 0.05 0.10 0.48 -0.75 4.29 4.17 1zwfA4 GLU 20 HB2 0.07 0.05 0.13 -0.04 2.09 2.30 1zwfA4 GLU 20 HB3 0.08 0.02 -0.02 -0.04 1.99 2.04 1zwfA4 GLU 20 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.32 1zwfA4 GLU 20 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 1zwfA4 TRP 21 H 0.24 0.31 -0.26 -0.55 7.97 7.71 1zwfA4 TRP 21 HA -0.01 0.02 0.39 -0.75 4.62 4.26 1zwfA4 TRP 21 HB2 -0.04 0.12 0.13 -0.04 3.23 3.39 1zwfA4 TRP 21 HB3 -0.03 0.07 0.16 -0.04 3.23 3.38 1zwfA4 TRP 21 HD1 -0.02 -0.03 0.05 -0.04 7.22 7.18 1zwfA4 TRP 21 HE1 -0.02 0.01 -0.12 -0.04 10.20 10.02 1zwfA4 TRP 21 HE3 -0.05 -0.09 -0.01 -0.04 7.59 7.40 1zwfA4 TRP 21 HZ2 -0.04 0.12 0.02 -0.04 7.44 7.51 1zwfA4 TRP 21 HZ3 -0.06 -0.04 0.01 -0.04 7.13 7.01 1zwfA4 TRP 21 HH2 -0.07 0.02 0.03 -0.04 7.19 7.13 1zwfA4 LEU 22 H 0.12 0.65 -0.31 -0.55 8.37 8.28 1zwfA4 LEU 22 HA -0.36 0.03 0.43 -0.75 4.35 3.69 1zwfA4 LEU 22 HB2 -0.10 -0.05 0.07 -0.04 1.64 1.52 1zwfA4 LEU 22 HB3 0.01 0.23 0.16 -0.04 1.64 2.01 1zwfA4 LEU 22 HG -0.03 0.07 -0.10 -0.04 1.64 1.54 1zwfA4 LEU 22 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1zwfA4 LEU 22 HD23 0.00 -0.03 0.04 -0.04 0.89 0.86 1zwfA4 ARG 23 H -0.01 0.29 -0.29 -0.55 8.46 7.91 1zwfA4 ARG 23 HA -0.04 0.04 0.40 -0.75 4.34 3.98 1zwfA4 ARG 23 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 1zwfA4 ARG 23 HB3 0.01 0.12 0.20 -0.04 1.80 2.10 1zwfA4 ARG 23 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.58 1zwfA4 ARG 23 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1zwfA4 ARG 23 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 1zwfA4 ARG 23 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1zwfA4 LYS 24 H 0.00 0.58 -0.13 -0.55 8.42 8.32 1zwfA4 LYS 24 HA 0.01 0.04 0.44 -0.75 4.32 4.05 1zwfA4 LYS 24 HB2 0.10 0.11 0.16 -0.04 1.87 2.20 1zwfA4 LYS 24 HB3 0.09 0.00 0.00 -0.04 1.79 1.85 1zwfA4 LYS 24 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 1zwfA4 LYS 24 HG3 0.09 -0.03 0.00 -0.04 1.46 1.48 1zwfA4 LYS 24 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 1zwfA4 LYS 24 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 1zwfA4 LYS 24 HE2 0.02 0.01 0.07 -0.04 2.99 3.05 1zwfA4 LYS 24 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1zwfA4 LYS 25 H -0.24 0.79 -0.06 -0.55 8.42 8.35 1zwfA4 LYS 25 HA -0.18 -0.05 0.40 -0.75 4.32 3.73 1zwfA4 LYS 25 HB2 -0.49 0.11 0.21 -0.04 1.87 1.66 1zwfA4 LYS 25 HB3 -0.39 -0.06 0.01 -0.04 1.79 1.31 1zwfA4 LYS 25 HG2 -0.91 -0.04 0.06 -0.04 1.46 0.53 1zwfA4 LYS 25 HG3 -2.08 -0.04 -0.07 -0.04 1.46 -0.77 1zwfA4 LYS 25 HD2 -1.08 0.01 -0.01 -0.04 1.69 0.57 1zwfA4 LYS 25 HD3 -0.41 -0.04 0.02 -0.04 1.68 1.21 1zwfA4 LYS 25 HE2 0.24 0.01 -0.04 -0.04 2.99 3.16 1zwfA4 LYS 25 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1zwfA4 LEU 26 H -0.11 0.46 -0.35 -0.55 8.37 7.82 1zwfA4 LEU 26 HA 0.06 -0.05 0.36 -0.75 4.35 3.97 1zwfA4 LEU 26 HB2 -0.06 0.02 0.13 -0.04 1.64 1.69 1zwfA4 LEU 26 HB3 -0.05 0.16 0.12 -0.04 1.64 1.83 1zwfA4 LEU 26 HG -0.08 -0.03 0.07 -0.04 1.64 1.56 1zwfA4 LEU 26 HD13 -0.08 -0.03 -0.00 -0.04 0.93 0.79 1zwfA4 LEU 26 HD23 -0.11 -0.00 -0.13 -0.04 0.89 0.61 1zwfA4 GLN 27 H -0.02 0.28 -0.30 -0.55 8.47 7.88 1zwfA4 GLN 27 HA -0.01 0.04 0.63 -0.75 4.36 4.26 1zwfA4 GLN 27 HB2 -0.00 0.05 0.17 -0.04 2.15 2.33 1zwfA4 GLN 27 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1zwfA4 GLN 27 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.29 1zwfA4 GLN 27 HG3 -0.03 0.04 0.02 -0.04 2.39 2.38 1zwfA4 GLN 27 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.90 1zwfA4 GLN 27 HE22 -0.00 -0.06 -0.02 -0.04 7.69 7.57 1zwfA4 ASP 28 H -0.01 0.54 0.05 -0.55 8.40 8.44 1zwfA4 ASP 28 HA 0.04 0.02 0.37 -0.75 4.63 4.31 1zwfA4 ASP 28 HB2 -0.01 0.01 0.20 -0.04 2.71 2.87 1zwfA4 ASP 28 HB3 0.06 -0.11 0.01 -0.04 2.70 2.62 1zwfA4 VAL 29 H -0.01 0.61 -0.07 -0.55 8.24 8.22 1zwfA4 VAL 29 HA 0.20 -0.05 0.38 -0.75 4.13 3.91 1zwfA4 VAL 29 HB -0.11 0.14 0.03 -0.04 2.12 2.13 1zwfA4 VAL 29 HG13 -0.41 -0.03 0.01 -0.04 0.97 0.50 1zwfA4 VAL 29 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.87 1zwfA4 HIS 30 H -0.51 0.03 0.03 -0.55 8.41 7.42 1zwfA4 HIS 30 HA -0.38 -0.07 0.38 -0.75 4.63 3.81 1zwfA4 HIS 30 HB2 -0.18 0.39 0.37 -0.04 3.26 3.80 1zwfA4 HIS 30 HB3 -0.17 -0.09 0.06 -0.04 3.20 2.96 1zwfA4 HIS 30 HD2 -0.07 -0.04 0.01 -0.04 6.97 6.83 1zwfA4 HIS 30 HE1 -0.06 -0.05 -0.04 -0.04 7.75 7.57 1zwfA4 ASN 31 H -0.17 0.86 -0.22 -0.55 8.53 8.45 1zwfA4 ASN 31 HA -0.25 0.01 0.68 -0.75 4.76 4.45 1zwfA4 ASN 31 HB2 -0.06 0.23 0.29 -0.04 2.88 3.29 1zwfA4 ASN 31 HB3 -0.07 -0.13 0.11 -0.04 2.79 2.66 1zwfA4 ASN 31 HD21 -0.10 0.03 -0.13 -0.04 7.03 6.79 1zwfA4 ASN 31 HD22 -0.07 -0.04 -0.07 -0.04 7.74 7.52 1zwfA4 PHE 32 H -0.77 0.11 -0.34 -0.55 8.34 6.78 1zwfA4 PHE 32 HA 0.00 0.29 0.88 -0.75 4.62 5.04 1zwfA4 PHE 32 HB2 -0.01 -0.17 0.16 -0.04 3.15 3.09 1zwfA4 PHE 32 HB3 -0.02 0.28 0.04 -0.04 3.06 3.33 1zwfA4 PHE 32 HD2 -0.03 -0.03 -0.05 -0.04 7.28 7.13 1zwfA4 PHE 32 HE2 -0.07 -0.01 0.00 -0.04 7.38 7.26 1zwfA4 PHE 32 HZ -0.05 0.01 0.02 -0.04 7.32 7.26 1zwfA4 VAL 33 H 0.38 0.16 0.06 -0.55 8.24 8.28 1zwfA4 VAL 33 HA 0.11 0.17 0.65 -0.75 4.13 4.30 1zwfA4 VAL 33 HB 0.05 0.02 0.20 -0.04 2.12 2.35 1zwfA4 VAL 33 HG13 0.04 0.01 -0.00 -0.04 0.97 0.97 1zwfA4 VAL 33 HG23 -0.03 0.01 0.03 -0.04 0.95 0.91 1zwfA4 ALA 34 H 0.20 0.20 -0.78 -0.55 8.40 7.48 1zwfA4 ALA 34 HA 0.09 0.17 0.66 -0.75 4.34 4.51 1zwfA4 ALA 34 HB3 0.19 0.02 0.00 -0.04 1.41 1.58 1zwfA4 LEU 35 H 0.05 0.12 -0.16 -0.55 8.37 7.84 1zwfA4 LEU 35 HA 0.00 0.17 0.47 -0.75 4.35 4.24 1zwfA4 LEU 35 HB2 -0.05 0.01 -0.28 -0.04 1.64 1.28 1zwfA4 LEU 35 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 1zwfA4 LEU 35 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 1zwfA4 LEU 35 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1zwfA4 LEU 35 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84