============================================================================= 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 -7.545 -12.312 6.758 -99.200 -91.000 HIS 11 0.900 -1.912 -1.199 11.507 -99.200 -91.000 TRP 20 1.040 0.463 -0.545 1.822 -99.200 -91.000 TRP6 20 1.020 -1.167 -0.194 0.111 -99.200 -91.000 HIS 29 0.900 11.522 -4.013 0.658 -99.200 -91.000 PHE 31 1.000 11.820 -11.961 -0.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwgA2 GLU 2 H 0.01 0.13 0.14 -0.55 8.60 8.33 1zwgA2 GLU 2 HA 0.01 -0.02 0.20 -0.75 4.29 3.73 1zwgA2 GLU 2 HB2 0.02 0.02 0.05 -0.04 2.09 2.13 1zwgA2 GLU 2 HB3 0.03 0.02 -0.08 -0.04 1.99 1.92 1zwgA2 GLU 2 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1zwgA2 GLU 2 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1zwgA2 ILE 3 H 0.00 0.14 0.10 -0.55 8.25 7.94 1zwgA2 ILE 3 HA 0.07 0.11 0.38 -0.75 4.18 3.98 1zwgA2 ILE 3 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 1zwgA2 ILE 3 HG12 0.04 0.07 0.06 -0.04 1.49 1.61 1zwgA2 ILE 3 HG13 0.01 -0.08 0.12 -0.04 1.21 1.22 1zwgA2 ILE 3 HG23 -0.06 0.03 -0.06 -0.04 0.93 0.80 1zwgA2 ILE 3 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 1zwgA2 GLN 4 H -0.06 0.09 -0.18 -0.55 8.47 7.79 1zwgA2 GLN 4 HA -0.16 0.10 0.38 -0.75 4.36 3.92 1zwgA2 GLN 4 HB2 -0.04 0.06 -0.04 -0.04 2.15 2.09 1zwgA2 GLN 4 HB3 -0.08 0.04 0.07 -0.04 2.02 2.01 1zwgA2 GLN 4 HG2 -0.03 -0.12 0.00 -0.04 2.40 2.20 1zwgA2 GLN 4 HG3 -0.02 0.05 -0.04 -0.04 2.39 2.34 1zwgA2 GLN 4 HE21 -0.05 -0.05 0.03 -0.04 6.97 6.86 1zwgA2 GLN 4 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 1zwgA2 LEU 5 H -0.00 0.07 -0.28 -0.55 8.37 7.61 1zwgA2 LEU 5 HA -0.01 0.03 0.39 -0.75 4.35 4.00 1zwgA2 LEU 5 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 1zwgA2 LEU 5 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1zwgA2 LEU 5 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1zwgA2 LEU 5 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1zwgA2 LEU 5 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1zwgA2 MET 6 H 0.06 0.49 -0.15 -0.55 8.47 8.32 1zwgA2 MET 6 HA 0.04 0.00 0.41 -0.75 4.52 4.22 1zwgA2 MET 6 HB2 0.15 0.10 0.13 -0.04 2.15 2.48 1zwgA2 MET 6 HB3 0.06 -0.00 0.05 -0.04 2.03 2.09 1zwgA2 MET 6 HG2 0.05 0.21 -0.03 -0.04 2.63 2.82 1zwgA2 MET 6 HG3 0.06 -0.05 -0.04 -0.04 2.56 2.49 1zwgA2 MET 6 HE3 0.03 -0.02 -0.12 -0.04 2.10 1.95 1zwgA2 HIS 7 H 0.24 0.44 -0.18 -0.55 8.41 8.36 1zwgA2 HIS 7 HA -0.01 0.03 0.39 -0.75 4.63 4.28 1zwgA2 HIS 7 HB2 -0.01 0.11 0.23 -0.04 3.26 3.55 1zwgA2 HIS 7 HB3 -0.01 -0.05 0.00 -0.04 3.20 3.10 1zwgA2 HIS 7 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1zwgA2 HIS 7 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.63 1zwgA2 ASN 8 H 0.07 0.38 -0.23 -0.55 8.53 8.20 1zwgA2 ASN 8 HA 0.03 -0.03 0.40 -0.75 4.76 4.41 1zwgA2 ASN 8 HB2 -0.03 0.24 0.21 -0.04 2.88 3.27 1zwgA2 ASN 8 HB3 -0.07 -0.13 0.01 -0.04 2.79 2.57 1zwgA2 ASN 8 HD21 0.00 0.19 -0.04 -0.04 7.03 7.14 1zwgA2 ASN 8 HD22 -0.01 -0.09 -0.07 -0.04 7.74 7.53 1zwgA2 LEU 9 H -0.01 0.38 -0.17 -0.55 8.37 8.02 1zwgA2 LEU 9 HA -0.10 -0.17 0.42 -0.75 4.35 3.75 1zwgA2 LEU 9 HB2 -0.01 0.21 0.22 -0.04 1.64 2.02 1zwgA2 LEU 9 HB3 -0.07 -0.02 0.00 -0.04 1.64 1.52 1zwgA2 LEU 9 HG 0.08 0.01 0.02 -0.04 1.64 1.71 1zwgA2 LEU 9 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 1zwgA2 LEU 9 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 1zwgA2 GLY 10 H -0.29 -0.02 0.12 -0.55 8.43 7.70 1zwgA2 GLY 10 HA2 -0.36 -0.03 0.35 -0.51 4.01 3.46 1zwgA2 GLY 10 HA3 -0.18 0.22 0.71 -0.51 4.01 4.25 1zwgA2 LYS 11 H -0.08 0.42 -0.44 -0.55 8.42 7.76 1zwgA2 LYS 11 HA -0.07 0.11 0.68 -0.75 4.32 4.28 1zwgA2 LYS 11 HB2 -0.01 0.09 0.14 -0.04 1.87 2.04 1zwgA2 LYS 11 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.69 1zwgA2 LYS 11 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 1zwgA2 LYS 11 HG3 -0.06 -0.03 -0.08 -0.04 1.46 1.26 1zwgA2 LYS 11 HD2 -0.05 0.26 0.05 -0.04 1.69 1.91 1zwgA2 LYS 11 HD3 -0.03 -0.07 0.05 -0.04 1.68 1.58 1zwgA2 LYS 11 HE2 -0.12 -0.02 0.04 -0.04 2.99 2.85 1zwgA2 LYS 11 HE3 -0.07 -0.09 -0.01 -0.04 2.99 2.77 1zwgA2 HIS 12 H 0.04 0.69 0.20 -0.55 8.41 8.80 1zwgA2 HIS 12 HA -0.05 0.03 0.41 -0.75 4.63 4.27 1zwgA2 HIS 12 HB2 -0.04 -0.01 0.10 -0.04 3.26 3.28 1zwgA2 HIS 12 HB3 -0.07 -0.02 0.05 -0.04 3.20 3.11 1zwgA2 HIS 12 HD2 -0.05 -0.08 -0.20 -0.04 6.97 6.60 1zwgA2 HIS 12 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 1zwgA2 LEU 13 H -0.01 0.01 -0.11 -0.55 8.37 7.72 1zwgA2 LEU 13 HA -0.15 -0.12 0.33 -0.75 4.35 3.66 1zwgA2 LEU 13 HB2 -0.10 -0.05 -0.29 -0.04 1.64 1.16 1zwgA2 LEU 13 HB3 -0.18 -0.03 0.02 -0.04 1.64 1.41 1zwgA2 LEU 13 HG -0.25 -0.01 -0.43 -0.04 1.64 0.90 1zwgA2 LEU 13 HD13 -1.07 0.02 -0.08 -0.04 0.93 -0.25 1zwgA2 LEU 13 HD23 -0.38 0.01 -0.12 -0.04 0.89 0.36 1zwgA2 ASN 14 H -0.09 -0.39 0.15 -0.55 8.53 7.65 1zwgA2 ASN 14 HA -0.09 0.20 0.45 -0.75 4.76 4.57 1zwgA2 ASN 14 HB2 -0.07 0.01 0.08 -0.04 2.88 2.86 1zwgA2 ASN 14 HB3 -0.11 0.45 -0.25 -0.04 2.79 2.84 1zwgA2 ASN 14 HD21 -0.20 0.23 -0.07 -0.04 7.03 6.96 1zwgA2 ASN 14 HD22 -0.13 -0.05 0.06 -0.04 7.74 7.57 1zwgA2 SER 15 H -0.05 -0.11 0.20 -0.55 8.46 7.96 1zwgA2 SER 15 HA 0.00 0.31 0.86 -0.75 4.49 4.90 1zwgA2 SER 15 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1zwgA2 SER 15 HB3 -0.02 0.17 -0.02 -0.04 3.93 4.02 1zwgA2 MET 16 H -0.02 0.22 0.24 -0.55 8.47 8.36 1zwgA2 MET 16 HA 0.02 0.18 0.58 -0.75 4.52 4.55 1zwgA2 MET 16 HB2 -0.00 -0.00 0.19 -0.04 2.15 2.29 1zwgA2 MET 16 HB3 0.02 0.07 0.04 -0.04 2.03 2.12 1zwgA2 MET 16 HG2 0.01 0.01 0.05 -0.04 2.63 2.66 1zwgA2 MET 16 HG3 0.01 0.05 0.05 -0.04 2.56 2.63 1zwgA2 MET 16 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1zwgA2 GLU 17 H -0.01 -0.14 -0.02 -0.55 8.60 7.88 1zwgA2 GLU 17 HA 0.09 0.26 0.68 -0.75 4.29 4.57 1zwgA2 GLU 17 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.06 1zwgA2 GLU 17 HB3 0.14 0.14 0.03 -0.04 1.99 2.26 1zwgA2 GLU 17 HG2 -0.11 -0.44 0.23 -0.04 2.34 1.97 1zwgA2 GLU 17 HG3 -0.39 0.38 -0.04 -0.04 2.34 2.25 1zwgA2 ARG 18 H 0.02 -0.20 -0.22 -0.55 8.46 7.50 1zwgA2 ARG 18 HA 0.16 0.14 0.33 -0.75 4.34 4.21 1zwgA2 ARG 18 HB2 0.02 -0.12 -0.48 -0.04 1.90 1.28 1zwgA2 ARG 18 HB3 0.10 0.12 -0.20 -0.04 1.80 1.78 1zwgA2 ARG 18 HG2 -0.04 0.03 -0.09 -0.04 1.67 1.52 1zwgA2 ARG 18 HG3 -0.09 -0.10 -0.31 -0.04 1.67 1.13 1zwgA2 ARG 18 HD2 0.01 0.22 -0.02 -0.04 3.22 3.39 1zwgA2 ARG 18 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 1zwgA2 VAL 19 H 0.08 0.40 -0.27 -0.55 8.24 7.90 1zwgA2 VAL 19 HA 0.09 0.08 0.42 -0.75 4.13 3.97 1zwgA2 VAL 19 HB 0.05 0.10 0.15 -0.04 2.12 2.38 1zwgA2 VAL 19 HG13 0.05 -0.06 0.07 -0.04 0.97 0.99 1zwgA2 VAL 19 HG23 0.04 0.01 -0.04 -0.04 0.95 0.91 1zwgA2 GLU 20 H 0.10 0.25 -0.32 -0.55 8.60 8.09 1zwgA2 GLU 20 HA 0.06 0.06 0.41 -0.75 4.29 4.07 1zwgA2 GLU 20 HB2 0.12 0.07 0.13 -0.04 2.09 2.37 1zwgA2 GLU 20 HB3 0.09 0.01 0.05 -0.04 1.99 2.10 1zwgA2 GLU 20 HG2 0.05 -0.06 0.03 -0.04 2.34 2.33 1zwgA2 GLU 20 HG3 0.06 0.30 0.18 -0.04 2.34 2.83 1zwgA2 TRP 21 H 0.27 0.16 -0.66 -0.55 7.97 7.20 1zwgA2 TRP 21 HA 0.01 0.04 0.37 -0.75 4.62 4.29 1zwgA2 TRP 21 HB2 0.02 0.11 0.14 -0.04 3.23 3.46 1zwgA2 TRP 21 HB3 0.01 0.21 0.11 -0.04 3.23 3.52 1zwgA2 TRP 21 HD1 0.01 -0.00 -0.01 -0.04 7.22 7.18 1zwgA2 TRP 21 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 1zwgA2 TRP 21 HE3 0.00 0.03 -0.11 -0.04 7.59 7.47 1zwgA2 TRP 21 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 1zwgA2 TRP 21 HZ3 -0.00 0.01 -0.05 -0.04 7.13 7.05 1zwgA2 TRP 21 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 1zwgA2 LEU 22 H 0.19 0.45 -0.21 -0.55 8.37 8.25 1zwgA2 LEU 22 HA -0.18 0.06 0.49 -0.75 4.35 3.96 1zwgA2 LEU 22 HB2 0.08 0.06 0.23 -0.04 1.64 1.98 1zwgA2 LEU 22 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 1zwgA2 LEU 22 HG 0.08 -0.03 -0.01 -0.04 1.64 1.65 1zwgA2 LEU 22 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 1zwgA2 LEU 22 HD23 0.36 -0.05 -0.10 -0.04 0.89 1.06 1zwgA2 ARG 23 H 0.01 0.56 -0.07 -0.55 8.46 8.42 1zwgA2 ARG 23 HA -0.03 0.04 0.43 -0.75 4.34 4.02 1zwgA2 ARG 23 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1zwgA2 ARG 23 HB3 0.02 0.06 0.13 -0.04 1.80 1.97 1zwgA2 ARG 23 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.68 1zwgA2 ARG 23 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 1zwgA2 ARG 23 HD2 0.02 0.11 -0.20 -0.04 3.22 3.11 1zwgA2 ARG 23 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.06 1zwgA2 LYS 24 H -0.06 0.32 -0.49 -0.55 8.42 7.64 1zwgA2 LYS 24 HA -0.03 0.06 0.56 -0.75 4.32 4.15 1zwgA2 LYS 24 HB2 0.02 0.15 0.10 -0.04 1.87 2.10 1zwgA2 LYS 24 HB3 -0.08 0.01 -0.02 -0.04 1.79 1.67 1zwgA2 LYS 24 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1zwgA2 LYS 24 HG3 0.10 -0.03 0.03 -0.04 1.46 1.52 1zwgA2 LYS 24 HD2 0.09 -0.01 0.03 -0.04 1.69 1.75 1zwgA2 LYS 24 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 1zwgA2 LYS 24 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.88 1zwgA2 LYS 24 HE3 -0.17 0.02 -0.13 -0.04 2.99 2.67 1zwgA2 LYS 25 H -0.29 0.26 -0.45 -0.55 8.42 7.38 1zwgA2 LYS 25 HA -0.50 0.02 0.43 -0.75 4.32 3.51 1zwgA2 LYS 25 HB2 -0.41 0.18 0.27 -0.04 1.87 1.86 1zwgA2 LYS 25 HB3 -0.41 -0.05 0.02 -0.04 1.79 1.31 1zwgA2 LYS 25 HG2 -1.65 0.04 0.04 -0.04 1.46 -0.15 1zwgA2 LYS 25 HG3 -1.37 -0.08 -0.04 -0.04 1.46 -0.08 1zwgA2 LYS 25 HD2 -1.28 -0.04 -0.01 -0.04 1.69 0.31 1zwgA2 LYS 25 HD3 -0.55 -0.00 0.02 -0.04 1.68 1.11 1zwgA2 LYS 25 HE2 -0.98 0.01 -0.01 -0.04 2.99 1.98 1zwgA2 LYS 25 HE3 -0.35 -0.03 -0.01 -0.04 2.99 2.56 1zwgA2 LEU 26 H -0.16 0.25 -0.24 -0.55 8.37 7.67 1zwgA2 LEU 26 HA -0.11 0.07 0.45 -0.75 4.35 4.01 1zwgA2 LEU 26 HB2 -0.06 0.08 0.03 -0.04 1.64 1.64 1zwgA2 LEU 26 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 1zwgA2 LEU 26 HG -0.10 -0.04 0.01 -0.04 1.64 1.47 1zwgA2 LEU 26 HD13 -0.07 0.03 0.07 -0.04 0.93 0.92 1zwgA2 LEU 26 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1zwgA2 GLN 27 H -0.10 0.06 -0.56 -0.55 8.47 7.33 1zwgA2 GLN 27 HA -0.04 0.09 0.52 -0.75 4.36 4.17 1zwgA2 GLN 27 HB2 0.02 0.06 0.17 -0.04 2.15 2.37 1zwgA2 GLN 27 HB3 0.22 -0.07 0.22 -0.04 2.02 2.35 1zwgA2 GLN 27 HG2 0.10 -0.05 0.02 -0.04 2.40 2.43 1zwgA2 GLN 27 HG3 0.01 -0.02 -0.14 -0.04 2.39 2.21 1zwgA2 GLN 27 HE21 0.05 -0.02 0.01 -0.04 6.97 6.97 1zwgA2 GLN 27 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1zwgA2 ASP 28 H -0.18 0.29 -0.75 -0.55 8.40 7.21 1zwgA2 ASP 28 HA -0.31 0.01 0.57 -0.75 4.63 4.15 1zwgA2 ASP 28 HB2 -0.19 0.26 0.17 -0.04 2.71 2.92 1zwgA2 ASP 28 HB3 -0.14 -0.07 0.06 -0.04 2.70 2.51 1zwgA2 VAL 29 H -0.58 0.20 0.21 -0.55 8.24 7.52 1zwgA2 VAL 29 HA -0.37 0.12 0.20 -0.75 4.13 3.33 1zwgA2 VAL 29 HB -0.06 0.20 0.09 -0.04 2.12 2.31 1zwgA2 VAL 29 HG13 0.08 -0.02 -0.01 -0.04 0.97 0.97 1zwgA2 VAL 29 HG23 -0.12 -0.02 -0.24 -0.04 0.95 0.54 1zwgA2 HIS 30 H -1.07 0.38 -0.33 -0.55 8.41 6.84 1zwgA2 HIS 30 HA -0.02 0.02 0.18 -0.75 4.63 4.06 1zwgA2 HIS 30 HB2 -0.02 -0.06 0.06 -0.04 3.26 3.20 1zwgA2 HIS 30 HB3 -0.04 -0.03 0.13 -0.04 3.20 3.22 1zwgA2 HIS 30 HD2 -0.05 -0.07 0.12 -0.04 6.97 6.93 1zwgA2 HIS 30 HE1 -0.16 0.12 -0.28 -0.04 7.75 7.39 1zwgA2 ASN 31 H 0.07 0.21 0.16 -0.55 8.53 8.42 1zwgA2 ASN 31 HA 0.09 -0.03 0.40 -0.75 4.76 4.47 1zwgA2 ASN 31 HB2 0.12 0.05 0.35 -0.04 2.88 3.35 1zwgA2 ASN 31 HB3 0.09 -0.06 0.08 -0.04 2.79 2.85 1zwgA2 ASN 31 HD21 0.06 0.31 -0.37 -0.04 7.03 6.99 1zwgA2 ASN 31 HD22 0.04 -0.03 -0.18 -0.04 7.74 7.53 1zwgA2 PHE 32 H 0.24 0.74 -0.48 -0.55 8.34 8.29 1zwgA2 PHE 32 HA 0.05 0.09 0.16 -0.75 4.62 4.17 1zwgA2 PHE 32 HB2 0.03 0.30 0.10 -0.04 3.15 3.54 1zwgA2 PHE 32 HB3 0.04 -0.17 0.01 -0.04 3.06 2.91 1zwgA2 PHE 32 HD2 0.02 0.05 0.05 -0.04 7.28 7.36 1zwgA2 PHE 32 HE2 0.02 0.01 -0.03 -0.04 7.38 7.33 1zwgA2 PHE 32 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.22 1zwgA2 VAL 33 H 0.39 0.14 0.05 -0.55 8.24 8.26 1zwgA2 VAL 33 HA 0.08 -0.04 0.32 -0.75 4.13 3.73 1zwgA2 VAL 33 HB -0.05 0.01 0.20 -0.04 2.12 2.24 1zwgA2 VAL 33 HG13 0.06 -0.00 0.06 -0.04 0.97 1.05 1zwgA2 VAL 33 HG23 -0.18 -0.00 -0.19 -0.04 0.95 0.54 1zwgA2 ALA 34 H -0.92 -0.07 -0.40 -0.55 8.40 6.47 1zwgA2 ALA 34 HA -0.07 0.15 0.66 -0.75 4.34 4.33 1zwgA2 ALA 34 HB3 -0.26 0.05 0.09 -0.04 1.41 1.25 1zwgA2 LEU 35 H -0.19 -0.00 -0.05 -0.55 8.37 7.58 1zwgA2 LEU 35 HA 0.01 0.14 0.29 -0.75 4.35 4.04 1zwgA2 LEU 35 HB2 -0.08 0.00 -0.43 -0.04 1.64 1.09 1zwgA2 LEU 35 HB3 0.36 -0.01 -0.00 -0.04 1.64 1.95 1zwgA2 LEU 35 HG 0.02 0.07 0.15 -0.04 1.64 1.85 1zwgA2 LEU 35 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1zwgA2 LEU 35 HD23 0.09 -0.02 0.02 -0.04 0.89 0.94