============================================================================= 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 -6.933 8.906 -8.354 -99.200 -91.000 HIS 12 0.900 -5.737 -2.030 -3.767 -99.200 -91.000 TRP 21 1.040 -0.108 0.141 -0.272 -99.200 -91.000 TRP6 21 1.020 0.879 0.028 -2.374 -99.200 -91.000 HIS 30 0.900 13.496 -4.220 -6.808 -99.200 -91.000 PHE 32 1.000 10.841 -0.485 -15.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwdA3 SER 1 HA 0.03 -0.13 0.22 -0.75 4.49 3.85 1zwdA3 SER 1 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 1zwdA3 SER 1 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 1zwdA3 GLU 2 H 0.05 0.04 0.05 -0.55 8.60 8.20 1zwdA3 GLU 2 HA 0.08 0.14 0.45 -0.75 4.29 4.21 1zwdA3 GLU 2 HB2 0.25 0.08 0.19 -0.04 2.09 2.57 1zwdA3 GLU 2 HB3 0.08 0.17 -0.05 -0.04 1.99 2.16 1zwdA3 GLU 2 HG2 0.19 -0.09 -0.08 -0.04 2.34 2.32 1zwdA3 GLU 2 HG3 0.13 -0.00 -0.01 -0.04 2.34 2.41 1zwdA3 ILE 3 H 0.03 0.15 0.03 -0.55 8.25 7.91 1zwdA3 ILE 3 HA -0.05 0.07 0.55 -0.75 4.18 3.99 1zwdA3 ILE 3 HB -0.01 0.02 0.18 -0.04 1.89 2.04 1zwdA3 ILE 3 HG12 0.00 0.05 0.04 -0.04 1.49 1.54 1zwdA3 ILE 3 HG13 0.02 -0.15 0.08 -0.04 1.21 1.12 1zwdA3 ILE 3 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.85 1zwdA3 ILE 3 HD13 0.00 0.02 0.03 -0.04 0.88 0.90 1zwdA3 GLN 4 H -0.24 0.26 0.26 -0.55 8.47 8.20 1zwdA3 GLN 4 HA -0.18 -0.02 0.26 -0.75 4.36 3.67 1zwdA3 GLN 4 HB2 -0.04 0.18 -0.24 -0.04 2.15 2.00 1zwdA3 GLN 4 HB3 -0.04 -0.02 0.19 -0.04 2.02 2.11 1zwdA3 GLN 4 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.32 1zwdA3 GLN 4 HG3 -0.10 -0.01 0.05 -0.04 2.39 2.29 1zwdA3 GLN 4 HE21 -0.17 0.03 0.05 -0.04 6.97 6.84 1zwdA3 GLN 4 HE22 -0.08 0.02 -0.01 -0.04 7.69 7.58 1zwdA3 LEU 5 H 0.04 0.30 -0.81 -0.55 8.37 7.35 1zwdA3 LEU 5 HA 0.05 0.11 0.80 -0.75 4.35 4.55 1zwdA3 LEU 5 HB2 0.03 0.08 -0.29 -0.04 1.64 1.42 1zwdA3 LEU 5 HB3 0.06 0.01 -0.05 -0.04 1.64 1.61 1zwdA3 LEU 5 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1zwdA3 LEU 5 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1zwdA3 LEU 5 HD23 0.04 0.03 -0.18 -0.04 0.89 0.73 1zwdA3 MET 6 H 0.07 0.14 0.01 -0.55 8.47 8.14 1zwdA3 MET 6 HA 0.07 -0.04 0.23 -0.75 4.52 4.03 1zwdA3 MET 6 HB2 0.05 -0.03 -0.16 -0.04 2.15 1.97 1zwdA3 MET 6 HB3 0.05 0.18 0.19 -0.04 2.03 2.41 1zwdA3 MET 6 HG2 0.03 -0.01 -0.03 -0.04 2.63 2.57 1zwdA3 MET 6 HG3 0.04 -0.04 -0.01 -0.04 2.56 2.50 1zwdA3 MET 6 HE3 0.01 0.01 0.03 -0.04 2.10 2.10 1zwdA3 HIS 7 H 0.17 0.01 -0.18 -0.55 8.41 7.86 1zwdA3 HIS 7 HA 0.04 0.28 0.84 -0.75 4.63 5.05 1zwdA3 HIS 7 HB2 0.04 -0.05 -0.07 -0.04 3.26 3.14 1zwdA3 HIS 7 HB3 0.06 0.00 0.01 -0.04 3.20 3.23 1zwdA3 HIS 7 HD2 0.04 -0.02 -0.01 -0.04 6.97 6.93 1zwdA3 HIS 7 HE1 0.02 0.05 0.06 -0.04 7.75 7.84 1zwdA3 ASN 8 H 0.19 0.16 0.03 -0.55 8.53 8.36 1zwdA3 ASN 8 HA 0.16 0.10 0.92 -0.75 4.76 5.18 1zwdA3 ASN 8 HB2 0.23 0.06 -0.02 -0.04 2.88 3.10 1zwdA3 ASN 8 HB3 0.19 0.04 0.18 -0.04 2.79 3.16 1zwdA3 ASN 8 HD21 0.27 0.08 0.04 -0.04 7.03 7.37 1zwdA3 ASN 8 HD22 0.41 -0.02 -0.01 -0.04 7.74 8.07 1zwdA3 LEU 9 H 0.10 0.12 -0.03 -0.55 8.37 8.01 1zwdA3 LEU 9 HA 0.10 0.22 0.64 -0.75 4.35 4.56 1zwdA3 LEU 9 HB2 0.05 0.06 0.14 -0.04 1.64 1.85 1zwdA3 LEU 9 HB3 0.07 0.04 -0.16 -0.04 1.64 1.55 1zwdA3 LEU 9 HG 0.05 -0.03 -0.22 -0.04 1.64 1.39 1zwdA3 LEU 9 HD13 0.03 0.03 -0.05 -0.04 0.93 0.90 1zwdA3 LEU 9 HD23 0.07 0.00 -0.40 -0.04 0.89 0.52 1zwdA3 GLY 10 H 0.11 0.11 0.04 -0.55 8.43 8.15 1zwdA3 GLY 10 HA2 -0.08 -0.07 0.36 -0.51 4.01 3.71 1zwdA3 GLY 10 HA3 0.02 0.24 0.62 -0.51 4.01 4.38 1zwdA3 LYS 11 H -0.05 0.01 0.02 -0.55 8.42 7.84 1zwdA3 LYS 11 HA -0.00 0.21 0.46 -0.75 4.32 4.23 1zwdA3 LYS 11 HB2 0.04 -0.06 0.08 -0.04 1.87 1.90 1zwdA3 LYS 11 HB3 0.09 0.05 0.02 -0.04 1.79 1.90 1zwdA3 LYS 11 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1zwdA3 LYS 11 HG3 0.02 0.09 -0.02 -0.04 1.46 1.51 1zwdA3 LYS 11 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1zwdA3 LYS 11 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1zwdA3 LYS 11 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1zwdA3 LYS 11 HE3 0.02 0.03 -0.04 -0.04 2.99 2.95 1zwdA3 HIS 12 H -0.24 -0.01 -0.04 -0.55 8.41 7.58 1zwdA3 HIS 12 HA -0.06 0.27 0.70 -0.75 4.63 4.79 1zwdA3 HIS 12 HB2 -0.09 0.06 0.14 -0.04 3.26 3.32 1zwdA3 HIS 12 HB3 -0.08 0.04 -0.01 -0.04 3.20 3.11 1zwdA3 HIS 12 HD2 -0.21 0.04 -0.06 -0.04 6.97 6.70 1zwdA3 HIS 12 HE1 -0.19 0.02 -0.01 -0.04 7.75 7.52 1zwdA3 LEU 13 H -0.23 0.06 -0.74 -0.55 8.37 6.92 1zwdA3 LEU 13 HA -0.16 0.24 0.60 -0.75 4.35 4.27 1zwdA3 LEU 13 HB2 -0.29 -0.18 -0.01 -0.04 1.64 1.13 1zwdA3 LEU 13 HB3 -0.20 0.01 -0.70 -0.04 1.64 0.71 1zwdA3 LEU 13 HG -0.83 0.17 -0.76 -0.04 1.64 0.18 1zwdA3 LEU 13 HD13 -1.27 -0.03 -0.09 -0.04 0.93 -0.50 1zwdA3 LEU 13 HD23 -0.54 0.00 -0.17 -0.04 0.89 0.14 1zwdA3 ASN 14 H -0.09 -0.10 0.06 -0.55 8.53 7.85 1zwdA3 ASN 14 HA 0.00 0.17 0.43 -0.75 4.76 4.61 1zwdA3 ASN 14 HB2 -0.02 0.14 -0.12 -0.04 2.88 2.85 1zwdA3 ASN 14 HB3 -0.01 0.02 0.31 -0.04 2.79 3.07 1zwdA3 ASN 14 HD21 0.00 -0.08 0.12 -0.04 7.03 7.04 1zwdA3 ASN 14 HD22 0.00 0.05 0.05 -0.04 7.74 7.80 1zwdA3 SER 15 H 0.00 0.25 0.23 -0.55 8.46 8.39 1zwdA3 SER 15 HA 0.03 0.15 0.51 -0.75 4.49 4.42 1zwdA3 SER 15 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1zwdA3 SER 15 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 1zwdA3 MET 16 H -0.00 0.39 -0.24 -0.55 8.47 8.07 1zwdA3 MET 16 HA 0.03 0.04 0.60 -0.75 4.52 4.44 1zwdA3 MET 16 HB2 -0.00 -0.07 0.20 -0.04 2.15 2.23 1zwdA3 MET 16 HB3 -0.00 0.07 0.10 -0.04 2.03 2.15 1zwdA3 MET 16 HG2 -0.03 0.18 0.09 -0.04 2.63 2.82 1zwdA3 MET 16 HG3 -0.07 -0.18 -0.20 -0.04 2.56 2.07 1zwdA3 MET 16 HE3 -0.02 0.01 0.04 -0.04 2.10 2.09 1zwdA3 GLU 17 H 0.06 0.50 -1.31 -0.55 8.60 7.30 1zwdA3 GLU 17 HA 0.12 0.09 0.63 -0.75 4.29 4.38 1zwdA3 GLU 17 HB2 0.21 -0.09 0.09 -0.04 2.09 2.26 1zwdA3 GLU 17 HB3 0.02 -0.25 0.03 -0.04 1.99 1.75 1zwdA3 GLU 17 HG2 0.10 0.03 0.10 -0.04 2.34 2.53 1zwdA3 GLU 17 HG3 0.16 0.10 0.11 -0.04 2.34 2.67 1zwdA3 ARG 18 H 0.20 0.01 -0.74 -0.55 8.46 7.38 1zwdA3 ARG 18 HA 0.12 0.14 0.53 -0.75 4.34 4.37 1zwdA3 ARG 18 HB2 0.09 0.07 -0.57 -0.04 1.90 1.44 1zwdA3 ARG 18 HB3 0.06 0.02 -0.05 -0.04 1.80 1.79 1zwdA3 ARG 18 HG2 0.02 -0.00 -0.02 -0.04 1.67 1.63 1zwdA3 ARG 18 HG3 0.01 -0.02 0.13 -0.04 1.67 1.75 1zwdA3 ARG 18 HD2 0.05 0.12 -0.08 -0.04 3.22 3.27 1zwdA3 ARG 18 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1zwdA3 VAL 19 H 0.10 0.12 0.04 -0.55 8.24 7.95 1zwdA3 VAL 19 HA 0.07 0.23 0.69 -0.75 4.13 4.37 1zwdA3 VAL 19 HB 0.04 0.09 0.07 -0.04 2.12 2.28 1zwdA3 VAL 19 HG13 0.04 -0.04 0.13 -0.04 0.97 1.07 1zwdA3 VAL 19 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 1zwdA3 GLU 20 H 0.06 0.07 0.20 -0.55 8.60 8.39 1zwdA3 GLU 20 HA 0.05 0.13 0.50 -0.75 4.29 4.21 1zwdA3 GLU 20 HB2 -0.00 0.06 0.27 -0.04 2.09 2.37 1zwdA3 GLU 20 HB3 -0.02 0.04 0.11 -0.04 1.99 2.07 1zwdA3 GLU 20 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1zwdA3 GLU 20 HG3 -0.00 0.02 0.08 -0.04 2.34 2.39 1zwdA3 TRP 21 H 0.22 -0.20 -0.44 -0.55 7.97 7.00 1zwdA3 TRP 21 HA 0.00 0.12 0.41 -0.75 4.62 4.40 1zwdA3 TRP 21 HB2 -0.02 -0.27 -0.13 -0.04 3.23 2.76 1zwdA3 TRP 21 HB3 -0.01 0.05 -0.23 -0.04 3.23 3.00 1zwdA3 TRP 21 HD1 -0.05 0.08 -0.01 -0.04 7.22 7.20 1zwdA3 TRP 21 HE1 -0.04 -0.08 -0.05 -0.04 10.20 9.98 1zwdA3 TRP 21 HE3 0.02 -0.05 -0.56 -0.04 7.59 6.95 1zwdA3 TRP 21 HZ2 0.05 -0.00 -0.05 -0.04 7.44 7.39 1zwdA3 TRP 21 HZ3 0.04 -0.09 -0.36 -0.04 7.13 6.68 1zwdA3 TRP 21 HH2 0.05 0.06 -0.11 -0.04 7.19 7.15 1zwdA3 LEU 22 H 0.30 0.24 -0.29 -0.55 8.37 8.08 1zwdA3 LEU 22 HA 0.13 0.04 0.22 -0.75 4.35 3.98 1zwdA3 LEU 22 HB2 0.05 0.03 0.05 -0.04 1.64 1.73 1zwdA3 LEU 22 HB3 0.07 0.23 0.20 -0.04 1.64 2.09 1zwdA3 LEU 22 HG 0.10 0.10 -0.05 -0.04 1.64 1.75 1zwdA3 LEU 22 HD13 0.06 -0.02 -0.28 -0.04 0.93 0.65 1zwdA3 LEU 22 HD23 0.05 -0.03 0.12 -0.04 0.89 0.99 1zwdA3 ARG 23 H 0.16 0.18 -0.92 -0.55 8.46 7.33 1zwdA3 ARG 23 HA 0.08 0.01 0.32 -0.75 4.34 4.00 1zwdA3 ARG 23 HB2 0.05 -0.03 0.07 -0.04 1.90 1.96 1zwdA3 ARG 23 HB3 0.08 0.14 0.06 -0.04 1.80 2.03 1zwdA3 ARG 23 HG2 0.05 -0.04 -0.26 -0.04 1.67 1.38 1zwdA3 ARG 23 HG3 0.03 -0.04 0.00 -0.04 1.67 1.62 1zwdA3 ARG 23 HD2 0.04 0.13 0.12 -0.04 3.22 3.47 1zwdA3 ARG 23 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 1zwdA3 LYS 24 H 0.23 0.71 -0.02 -0.55 8.42 8.79 1zwdA3 LYS 24 HA 0.14 0.03 0.67 -0.75 4.32 4.41 1zwdA3 LYS 24 HB2 0.09 0.13 0.17 -0.04 1.87 2.22 1zwdA3 LYS 24 HB3 0.25 -0.05 -0.02 -0.04 1.79 1.94 1zwdA3 LYS 24 HG2 0.06 -0.02 0.04 -0.04 1.46 1.49 1zwdA3 LYS 24 HG3 0.01 0.03 0.00 -0.04 1.46 1.47 1zwdA3 LYS 24 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1zwdA3 LYS 24 HD3 -0.11 -0.01 0.00 -0.04 1.68 1.52 1zwdA3 LYS 24 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1zwdA3 LYS 24 HE3 0.10 -0.04 0.01 -0.04 2.99 3.01 1zwdA3 LYS 25 H 0.50 0.44 -0.27 -0.55 8.42 8.54 1zwdA3 LYS 25 HA 0.09 0.07 0.40 -0.75 4.32 4.12 1zwdA3 LYS 25 HB2 0.07 -0.10 -0.35 -0.04 1.87 1.45 1zwdA3 LYS 25 HB3 -0.17 0.04 0.15 -0.04 1.79 1.77 1zwdA3 LYS 25 HG2 -0.49 0.04 -0.02 -0.04 1.46 0.95 1zwdA3 LYS 25 HG3 -1.87 -0.02 -0.10 -0.04 1.46 -0.58 1zwdA3 LYS 25 HD2 -1.17 -0.07 -0.09 -0.04 1.69 0.31 1zwdA3 LYS 25 HD3 -0.60 0.04 -0.01 -0.04 1.68 1.07 1zwdA3 LYS 25 HE2 -1.96 -0.01 -0.06 -0.04 2.99 0.91 1zwdA3 LYS 25 HE3 -1.64 -0.01 -0.05 -0.04 2.99 1.25 1zwdA3 LEU 26 H 0.13 0.25 -0.56 -0.55 8.37 7.64 1zwdA3 LEU 26 HA 0.06 0.03 0.42 -0.75 4.35 4.11 1zwdA3 LEU 26 HB2 0.07 0.20 -0.27 -0.04 1.64 1.60 1zwdA3 LEU 26 HB3 0.10 0.00 -0.03 -0.04 1.64 1.67 1zwdA3 LEU 26 HG 0.14 -0.08 0.05 -0.04 1.64 1.71 1zwdA3 LEU 26 HD13 0.03 0.00 0.08 -0.04 0.93 1.00 1zwdA3 LEU 26 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.85 1zwdA3 GLN 27 H 0.12 0.46 0.07 -0.55 8.47 8.58 1zwdA3 GLN 27 HA 0.20 0.08 0.57 -0.75 4.36 4.46 1zwdA3 GLN 27 HB2 0.07 0.17 0.26 -0.04 2.15 2.61 1zwdA3 GLN 27 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 1zwdA3 GLN 27 HG2 -0.04 -0.04 0.08 -0.04 2.40 2.36 1zwdA3 GLN 27 HG3 0.04 0.06 0.13 -0.04 2.39 2.58 1zwdA3 GLN 27 HE21 0.04 0.34 0.16 -0.04 6.97 7.47 1zwdA3 GLN 27 HE22 0.01 -0.07 0.03 -0.04 7.69 7.62 1zwdA3 ASP 28 H 0.12 0.24 -0.02 -0.55 8.40 8.20 1zwdA3 ASP 28 HA 0.05 0.04 0.44 -0.75 4.63 4.41 1zwdA3 ASP 28 HB2 0.14 0.31 0.20 -0.04 2.71 3.32 1zwdA3 ASP 28 HB3 0.10 -0.01 0.03 -0.04 2.70 2.78 1zwdA3 VAL 29 H 0.09 0.24 -0.57 -0.55 8.24 7.45 1zwdA3 VAL 29 HA 0.06 0.13 0.63 -0.75 4.13 4.20 1zwdA3 VAL 29 HB -0.01 -0.03 -0.01 -0.04 2.12 2.02 1zwdA3 VAL 29 HG13 -0.22 0.01 0.00 -0.04 0.97 0.73 1zwdA3 VAL 29 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 1zwdA3 HIS 30 H 0.12 0.20 -0.12 -0.55 8.41 8.05 1zwdA3 HIS 30 HA 0.05 0.08 0.43 -0.75 4.63 4.43 1zwdA3 HIS 30 HB2 -0.02 0.11 0.22 -0.04 3.26 3.54 1zwdA3 HIS 30 HB3 -0.01 -0.00 0.06 -0.04 3.20 3.21 1zwdA3 HIS 30 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 1zwdA3 HIS 30 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 1zwdA3 ASN 31 H -0.00 0.23 -0.14 -0.55 8.53 8.07 1zwdA3 ASN 31 HA -0.55 0.17 0.63 -0.75 4.76 4.25 1zwdA3 ASN 31 HB2 -0.32 0.18 0.16 -0.04 2.88 2.86 1zwdA3 ASN 31 HB3 -0.14 -0.03 0.04 -0.04 2.79 2.63 1zwdA3 ASN 31 HD21 -0.17 0.42 0.06 -0.04 7.03 7.29 1zwdA3 ASN 31 HD22 -0.07 -0.06 -0.04 -0.04 7.74 7.53 1zwdA3 PHE 32 H -0.02 0.09 -0.81 -0.55 8.34 7.05 1zwdA3 PHE 32 HA 0.02 0.09 0.37 -0.75 4.62 4.35 1zwdA3 PHE 32 HB2 0.01 -0.04 0.16 -0.04 3.15 3.24 1zwdA3 PHE 32 HB3 0.01 0.04 0.04 -0.04 3.06 3.10 1zwdA3 PHE 32 HD2 0.01 0.05 -0.14 -0.04 7.28 7.16 1zwdA3 PHE 32 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 1zwdA3 PHE 32 HZ 0.02 0.04 -0.07 -0.04 7.32 7.27 1zwdA3 VAL 33 H -0.04 0.14 -0.27 -0.55 8.24 7.52 1zwdA3 VAL 33 HA -0.00 -0.07 0.27 -0.75 4.13 3.58 1zwdA3 VAL 33 HB 0.08 0.14 0.12 -0.04 2.12 2.42 1zwdA3 VAL 33 HG13 0.05 -0.03 0.10 -0.04 0.97 1.05 1zwdA3 VAL 33 HG23 0.09 -0.02 -0.18 -0.04 0.95 0.80 1zwdA3 ALA 34 H -0.26 0.57 -0.35 -0.55 8.40 7.81 1zwdA3 ALA 34 HA -0.01 0.05 0.54 -0.75 4.34 4.17 1zwdA3 ALA 34 HB3 0.21 0.02 -0.04 -0.04 1.41 1.57 1zwdA3 LEU 35 H 0.08 0.16 0.04 -0.55 8.37 8.11 1zwdA3 LEU 35 HA -0.11 0.23 0.72 -0.75 4.35 4.43 1zwdA3 LEU 35 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.59 1zwdA3 LEU 35 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 1zwdA3 LEU 35 HG -0.03 0.05 0.04 -0.04 1.64 1.66 1zwdA3 LEU 35 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1zwdA3 LEU 35 HD23 0.02 0.00 0.03 -0.04 0.89 0.90