============================================================================= 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 9 0.900 16.051 -4.037 4.465 -99.200 -91.000 HIS 14 0.900 7.342 1.060 7.734 -99.200 -91.000 TRP 23 1.040 -1.714 3.319 0.869 -99.200 -91.000 TRP6 23 1.020 -2.968 2.450 2.674 -99.200 -91.000 HIS 32 0.900 -19.141 0.911 0.003 -99.200 -91.000 PHE 34 1.000 -17.928 3.151 5.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwaA8 SER 1 HA -0.00 -0.12 0.22 -0.75 4.49 3.83 1zwaA8 SER 1 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1zwaA8 SER 1 HB3 0.00 -0.04 -0.07 -0.04 3.93 3.77 1zwaA8 VAL 2 H -0.00 0.02 0.06 -0.55 8.24 7.78 1zwaA8 VAL 2 HA -0.00 -0.01 0.29 -0.75 4.13 3.65 1zwaA8 VAL 2 HB 0.00 -0.17 0.14 -0.04 2.12 2.05 1zwaA8 VAL 2 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 1zwaA8 VAL 2 HG23 0.00 0.04 -0.30 -0.04 0.95 0.65 1zwaA8 SER 3 H 0.00 -0.05 0.11 -0.55 8.46 7.97 1zwaA8 SER 3 HA -0.00 0.25 0.68 -0.75 4.49 4.67 1zwaA8 SER 3 HB2 -0.00 0.04 -0.21 -0.04 3.95 3.74 1zwaA8 SER 3 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.86 1zwaA8 GLU 4 H 0.00 0.06 0.17 -0.55 8.60 8.28 1zwaA8 GLU 4 HA 0.01 0.09 0.65 -0.75 4.29 4.28 1zwaA8 GLU 4 HB2 0.00 0.05 0.19 -0.04 2.09 2.28 1zwaA8 GLU 4 HB3 0.00 0.01 0.28 -0.04 1.99 2.24 1zwaA8 GLU 4 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 1zwaA8 GLU 4 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 1zwaA8 ILE 5 H 0.01 0.35 0.25 -0.55 8.25 8.32 1zwaA8 ILE 5 HA 0.02 0.17 0.78 -0.75 4.18 4.40 1zwaA8 ILE 5 HB 0.01 0.05 0.04 -0.04 1.89 1.95 1zwaA8 ILE 5 HG12 0.01 0.06 -0.13 -0.04 1.49 1.39 1zwaA8 ILE 5 HG13 0.01 -0.18 -0.65 -0.04 1.21 0.35 1zwaA8 ILE 5 HG23 0.02 0.00 0.07 -0.04 0.93 0.98 1zwaA8 ILE 5 HD13 -0.00 0.07 -0.07 -0.04 0.88 0.84 1zwaA8 GLN 6 H 0.04 0.09 0.02 -0.55 8.47 8.07 1zwaA8 GLN 6 HA 0.33 0.13 0.45 -0.75 4.36 4.52 1zwaA8 GLN 6 HB2 0.07 0.06 0.13 -0.04 2.15 2.37 1zwaA8 GLN 6 HB3 0.05 -0.03 0.10 -0.04 2.02 2.10 1zwaA8 GLN 6 HG2 0.22 -0.03 0.04 -0.04 2.40 2.59 1zwaA8 GLN 6 HG3 0.14 0.06 0.02 -0.04 2.39 2.57 1zwaA8 GLN 6 HE21 0.04 0.03 -0.02 -0.04 6.97 6.97 1zwaA8 GLN 6 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1zwaA8 LEU 7 H 0.02 0.11 -0.17 -0.55 8.37 7.78 1zwaA8 LEU 7 HA -0.07 0.07 0.33 -0.75 4.35 3.92 1zwaA8 LEU 7 HB2 -0.04 0.02 0.01 -0.04 1.64 1.59 1zwaA8 LEU 7 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 1zwaA8 LEU 7 HG 0.00 -0.17 -0.08 -0.04 1.64 1.35 1zwaA8 LEU 7 HD13 -0.01 0.03 -0.20 -0.04 0.93 0.71 1zwaA8 LEU 7 HD23 -0.01 0.04 0.01 -0.04 0.89 0.89 1zwaA8 MET 8 H 0.02 0.09 -0.56 -0.55 8.47 7.48 1zwaA8 MET 8 HA -0.00 0.02 0.39 -0.75 4.52 4.17 1zwaA8 MET 8 HB2 0.04 0.20 0.15 -0.04 2.15 2.50 1zwaA8 MET 8 HB3 0.03 0.03 -0.03 -0.04 2.03 2.03 1zwaA8 MET 8 HG2 0.01 -0.09 -0.01 -0.04 2.63 2.50 1zwaA8 MET 8 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 1zwaA8 MET 8 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1zwaA8 HIS 9 H 0.15 0.28 -0.03 -0.55 8.41 8.26 1zwaA8 HIS 9 HA -0.00 0.10 0.56 -0.75 4.63 4.53 1zwaA8 HIS 9 HB2 -0.00 -0.01 0.10 -0.04 3.26 3.31 1zwaA8 HIS 9 HB3 -0.00 0.01 0.14 -0.04 3.20 3.30 1zwaA8 HIS 9 HD2 0.00 -0.00 -0.08 -0.04 6.97 6.84 1zwaA8 HIS 9 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.65 1zwaA8 ASN 10 H -0.33 0.56 -0.05 -0.55 8.53 8.17 1zwaA8 ASN 10 HA -0.49 -0.00 0.38 -0.75 4.76 3.89 1zwaA8 ASN 10 HB2 -0.20 0.07 0.08 -0.04 2.88 2.79 1zwaA8 ASN 10 HB3 -0.20 -0.05 -0.10 -0.04 2.79 2.41 1zwaA8 ASN 10 HD21 -0.13 -0.01 -0.05 -0.04 7.03 6.80 1zwaA8 ASN 10 HD22 -0.05 -0.00 -0.03 -0.04 7.74 7.61 1zwaA8 LEU 11 H -0.11 0.33 -0.31 -0.55 8.37 7.74 1zwaA8 LEU 11 HA -0.05 -0.08 0.30 -0.75 4.35 3.76 1zwaA8 LEU 11 HB2 -0.04 -0.25 0.12 -0.04 1.64 1.43 1zwaA8 LEU 11 HB3 -0.06 0.08 0.10 -0.04 1.64 1.71 1zwaA8 LEU 11 HG -0.03 0.22 -0.05 -0.04 1.64 1.75 1zwaA8 LEU 11 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1zwaA8 LEU 11 HD23 -0.02 0.03 0.10 -0.04 0.89 0.95 1zwaA8 GLY 12 H -0.02 -0.08 0.12 -0.55 8.43 7.91 1zwaA8 GLY 12 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1zwaA8 GLY 12 HA3 -0.00 0.21 0.59 -0.51 4.01 4.30 1zwaA8 LYS 13 H -0.01 0.59 -0.16 -0.55 8.42 8.29 1zwaA8 LYS 13 HA -0.01 0.04 0.41 -0.75 4.32 4.00 1zwaA8 LYS 13 HB2 -0.02 0.09 0.14 -0.04 1.87 2.04 1zwaA8 LYS 13 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1zwaA8 LYS 13 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 1zwaA8 LYS 13 HG3 0.01 -0.07 0.05 -0.04 1.46 1.41 1zwaA8 LYS 13 HD2 0.03 -0.07 0.09 -0.04 1.69 1.70 1zwaA8 LYS 13 HD3 -0.03 0.30 0.15 -0.04 1.68 2.06 1zwaA8 LYS 13 HE2 0.07 -0.08 0.02 -0.04 2.99 2.95 1zwaA8 LYS 13 HE3 0.18 -0.06 0.02 -0.04 2.99 3.08 1zwaA8 HIS 14 H 0.03 0.45 -0.06 -0.55 8.41 8.29 1zwaA8 HIS 14 HA -0.08 0.09 0.51 -0.75 4.63 4.40 1zwaA8 HIS 14 HB2 -0.09 -0.02 0.05 -0.04 3.26 3.16 1zwaA8 HIS 14 HB3 -0.10 -0.06 -0.10 -0.04 3.20 2.90 1zwaA8 HIS 14 HD2 -0.06 -0.03 -0.02 -0.04 6.97 6.81 1zwaA8 HIS 14 HE1 -0.08 -0.02 -0.02 -0.04 7.75 7.58 1zwaA8 LEU 15 H 0.04 -0.13 -0.30 -0.55 8.37 7.43 1zwaA8 LEU 15 HA -0.03 -0.29 0.35 -0.75 4.35 3.63 1zwaA8 LEU 15 HB2 -0.10 0.16 -0.30 -0.04 1.64 1.36 1zwaA8 LEU 15 HB3 -0.15 0.25 0.38 -0.04 1.64 2.08 1zwaA8 LEU 15 HG -0.07 -0.20 -0.07 -0.04 1.64 1.26 1zwaA8 LEU 15 HD13 -0.26 0.05 -0.09 -0.04 0.93 0.58 1zwaA8 LEU 15 HD23 -0.24 -0.07 -0.38 -0.04 0.89 0.16 1zwaA8 ASN 16 H -0.04 -0.06 0.08 -0.55 8.53 7.98 1zwaA8 ASN 16 HA -0.07 0.29 0.58 -0.75 4.76 4.80 1zwaA8 ASN 16 HB2 -0.05 -0.01 0.21 -0.04 2.88 2.98 1zwaA8 ASN 16 HB3 -0.06 0.08 0.09 -0.04 2.79 2.86 1zwaA8 ASN 16 HD21 -0.03 0.12 0.07 -0.04 7.03 7.15 1zwaA8 ASN 16 HD22 -0.01 0.05 0.06 -0.04 7.74 7.80 1zwaA8 SER 17 H -0.03 0.09 0.14 -0.55 8.46 8.12 1zwaA8 SER 17 HA -0.02 0.28 0.64 -0.75 4.49 4.63 1zwaA8 SER 17 HB2 -0.01 -0.09 0.18 -0.04 3.95 3.99 1zwaA8 SER 17 HB3 0.00 0.09 -0.00 -0.04 3.93 3.98 1zwaA8 MET 18 H 0.00 0.09 0.11 -0.55 8.47 8.13 1zwaA8 MET 18 HA 0.04 0.18 0.41 -0.75 4.52 4.40 1zwaA8 MET 18 HB2 0.01 0.03 0.13 -0.04 2.15 2.29 1zwaA8 MET 18 HB3 0.02 -0.00 0.06 -0.04 2.03 2.06 1zwaA8 MET 18 HG2 0.04 -0.04 0.02 -0.04 2.63 2.61 1zwaA8 MET 18 HG3 0.03 0.05 0.06 -0.04 2.56 2.65 1zwaA8 MET 18 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 1zwaA8 GLU 19 H 0.01 0.00 -0.27 -0.55 8.60 7.79 1zwaA8 GLU 19 HA 0.06 0.08 0.41 -0.75 4.29 4.08 1zwaA8 GLU 19 HB2 -0.03 -0.09 -0.01 -0.04 2.09 1.92 1zwaA8 GLU 19 HB3 0.00 0.14 0.09 -0.04 1.99 2.18 1zwaA8 GLU 19 HG2 0.02 0.11 0.06 -0.04 2.34 2.48 1zwaA8 GLU 19 HG3 0.00 -0.07 0.07 -0.04 2.34 2.30 1zwaA8 ARG 20 H -0.00 0.17 -0.92 -0.55 8.46 7.16 1zwaA8 ARG 20 HA -0.54 0.06 0.50 -0.75 4.34 3.60 1zwaA8 ARG 20 HB2 -0.13 0.23 0.12 -0.04 1.90 2.08 1zwaA8 ARG 20 HB3 0.01 0.01 0.18 -0.04 1.80 1.95 1zwaA8 ARG 20 HG2 -0.48 -0.05 0.09 -0.04 1.67 1.18 1zwaA8 ARG 20 HG3 -0.91 -0.01 -0.00 -0.04 1.67 0.71 1zwaA8 ARG 20 HD2 -0.12 -0.05 0.05 -0.04 3.22 3.06 1zwaA8 ARG 20 HD3 -0.30 -0.03 0.02 -0.04 3.22 2.87 1zwaA8 VAL 21 H 0.27 0.11 -0.66 -0.55 8.24 7.41 1zwaA8 VAL 21 HA 0.21 0.20 0.85 -0.75 4.13 4.63 1zwaA8 VAL 21 HB 0.10 0.02 -0.02 -0.04 2.12 2.18 1zwaA8 VAL 21 HG13 0.07 -0.02 0.01 -0.04 0.97 0.98 1zwaA8 VAL 21 HG23 0.06 -0.00 0.04 -0.04 0.95 1.01 1zwaA8 GLU 22 H 0.19 0.18 0.14 -0.55 8.60 8.56 1zwaA8 GLU 22 HA 0.03 0.14 0.60 -0.75 4.29 4.31 1zwaA8 GLU 22 HB2 0.10 0.01 0.21 -0.04 2.09 2.36 1zwaA8 GLU 22 HB3 0.08 0.05 -0.01 -0.04 1.99 2.06 1zwaA8 GLU 22 HG2 0.04 0.02 0.03 -0.04 2.34 2.38 1zwaA8 GLU 22 HG3 0.02 0.02 0.06 -0.04 2.34 2.41 1zwaA8 TRP 23 H 0.41 0.30 0.09 -0.55 7.97 8.21 1zwaA8 TRP 23 HA -0.01 0.07 0.39 -0.75 4.62 4.32 1zwaA8 TRP 23 HB2 -0.01 0.04 0.06 -0.04 3.23 3.29 1zwaA8 TRP 23 HB3 -0.00 0.25 0.23 -0.04 3.23 3.67 1zwaA8 TRP 23 HD1 -0.00 -0.19 -0.42 -0.04 7.22 6.57 1zwaA8 TRP 23 HE1 -0.01 0.39 -0.08 -0.04 10.20 10.47 1zwaA8 TRP 23 HE3 -0.01 -0.01 -0.11 -0.04 7.59 7.42 1zwaA8 TRP 23 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.40 1zwaA8 TRP 23 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.05 1zwaA8 TRP 23 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.12 1zwaA8 LEU 24 H -0.83 0.13 -0.63 -0.55 8.37 6.50 1zwaA8 LEU 24 HA -1.21 0.05 0.57 -0.75 4.35 3.00 1zwaA8 LEU 24 HB2 -0.80 -0.00 0.03 -0.04 1.64 0.83 1zwaA8 LEU 24 HB3 -1.74 0.04 -0.06 -0.04 1.64 -0.16 1zwaA8 LEU 24 HG -0.26 0.20 -0.08 -0.04 1.64 1.46 1zwaA8 LEU 24 HD13 -0.20 -0.02 -0.23 -0.04 0.93 0.44 1zwaA8 LEU 24 HD23 0.08 0.04 0.03 -0.04 0.89 1.00 1zwaA8 ARG 25 H -0.21 0.28 -0.29 -0.55 8.46 7.69 1zwaA8 ARG 25 HA -0.14 0.04 0.36 -0.75 4.34 3.86 1zwaA8 ARG 25 HB2 -0.06 0.16 0.26 -0.04 1.90 2.21 1zwaA8 ARG 25 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.71 1zwaA8 ARG 25 HG2 -0.04 -0.03 0.07 -0.04 1.67 1.63 1zwaA8 ARG 25 HG3 -0.07 -0.01 0.09 -0.04 1.67 1.65 1zwaA8 ARG 25 HD2 -0.06 0.11 0.14 -0.04 3.22 3.36 1zwaA8 ARG 25 HD3 -0.02 -0.10 0.13 -0.04 3.22 3.19 1zwaA8 LYS 26 H -0.17 0.15 -0.62 -0.55 8.42 7.23 1zwaA8 LYS 26 HA -0.09 0.17 0.79 -0.75 4.32 4.43 1zwaA8 LYS 26 HB2 -0.04 0.02 0.03 -0.04 1.87 1.84 1zwaA8 LYS 26 HB3 -0.05 0.03 -0.05 -0.04 1.79 1.69 1zwaA8 LYS 26 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 1zwaA8 LYS 26 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1zwaA8 LYS 26 HD2 -0.05 -0.04 0.17 -0.04 1.69 1.73 1zwaA8 LYS 26 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1zwaA8 LYS 26 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1zwaA8 LYS 26 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.89 1zwaA8 LYS 27 H -0.30 0.23 0.06 -0.55 8.42 7.85 1zwaA8 LYS 27 HA -0.15 0.01 0.42 -0.75 4.32 3.85 1zwaA8 LYS 27 HB2 -0.40 -0.01 0.08 -0.04 1.87 1.51 1zwaA8 LYS 27 HB3 -0.75 0.21 0.20 -0.04 1.79 1.40 1zwaA8 LYS 27 HG2 -0.72 0.02 0.18 -0.04 1.46 0.90 1zwaA8 LYS 27 HG3 -0.42 0.02 -0.30 -0.04 1.46 0.71 1zwaA8 LYS 27 HD2 -1.50 0.02 -0.05 -0.04 1.69 0.11 1zwaA8 LYS 27 HD3 -2.11 -0.05 -0.04 -0.04 1.68 -0.56 1zwaA8 LYS 27 HE2 -0.13 0.01 -0.03 -0.04 2.99 2.80 1zwaA8 LYS 27 HE3 -0.31 0.01 -0.06 -0.04 2.99 2.58 1zwaA8 LEU 28 H -0.26 0.56 -0.18 -0.55 8.37 7.93 1zwaA8 LEU 28 HA -0.17 -0.01 0.28 -0.75 4.35 3.70 1zwaA8 LEU 28 HB2 -0.15 -0.02 -0.01 -0.04 1.64 1.42 1zwaA8 LEU 28 HB3 -0.19 0.02 0.03 -0.04 1.64 1.46 1zwaA8 LEU 28 HG -0.12 0.07 -0.47 -0.04 1.64 1.08 1zwaA8 LEU 28 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1zwaA8 LEU 28 HD23 -0.14 -0.04 -0.11 -0.04 0.89 0.56 1zwaA8 GLN 29 H -0.12 0.25 -0.58 -0.55 8.47 7.47 1zwaA8 GLN 29 HA -0.10 0.11 0.46 -0.75 4.36 4.08 1zwaA8 GLN 29 HB2 -0.07 0.12 0.17 -0.04 2.15 2.33 1zwaA8 GLN 29 HB3 -0.06 -0.04 0.04 -0.04 2.02 1.92 1zwaA8 GLN 29 HG2 -0.09 -0.04 -0.04 -0.04 2.40 2.19 1zwaA8 GLN 29 HG3 -0.08 0.08 0.16 -0.04 2.39 2.51 1zwaA8 GLN 29 HE21 -0.07 0.03 0.01 -0.04 6.97 6.89 1zwaA8 GLN 29 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.57 1zwaA8 ASP 30 H -0.06 0.34 0.01 -0.55 8.40 8.13 1zwaA8 ASP 30 HA -0.00 0.07 0.48 -0.75 4.63 4.42 1zwaA8 ASP 30 HB2 0.01 -0.01 0.02 -0.04 2.71 2.68 1zwaA8 ASP 30 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.71 1zwaA8 VAL 31 H -0.05 0.48 -0.10 -0.55 8.24 8.02 1zwaA8 VAL 31 HA 0.04 0.06 0.47 -0.75 4.13 3.94 1zwaA8 VAL 31 HB -0.07 -0.07 0.09 -0.04 2.12 2.03 1zwaA8 VAL 31 HG13 -0.04 0.03 0.02 -0.04 0.97 0.95 1zwaA8 VAL 31 HG23 -0.15 -0.04 -0.10 -0.04 0.95 0.62 1zwaA8 HIS 32 H -0.01 0.19 -0.75 -0.55 8.41 7.30 1zwaA8 HIS 32 HA 0.02 0.06 0.34 -0.75 4.63 4.30 1zwaA8 HIS 32 HB2 0.16 -0.00 -0.20 -0.04 3.26 3.18 1zwaA8 HIS 32 HB3 0.40 -0.02 0.28 -0.04 3.20 3.82 1zwaA8 HIS 32 HD2 0.07 -0.01 -0.01 -0.04 6.97 6.97 1zwaA8 HIS 32 HE1 0.09 -0.05 -0.02 -0.04 7.75 7.73 1zwaA8 ASN 33 H -0.26 0.21 -0.53 -0.55 8.53 7.41 1zwaA8 ASN 33 HA -0.46 -0.09 0.32 -0.75 4.76 3.77 1zwaA8 ASN 33 HB2 -0.14 0.06 -0.24 -0.04 2.88 2.52 1zwaA8 ASN 33 HB3 -0.09 0.09 0.26 -0.04 2.79 3.01 1zwaA8 ASN 33 HD21 -0.07 0.01 -0.19 -0.04 7.03 6.74 1zwaA8 ASN 33 HD22 -0.09 -0.04 -0.05 -0.04 7.74 7.52 1zwaA8 PHE 34 H -0.74 0.18 0.01 -0.55 8.34 7.24 1zwaA8 PHE 34 HA 0.05 0.22 0.47 -0.75 4.62 4.60 1zwaA8 PHE 34 HB2 -0.00 -0.02 0.03 -0.04 3.15 3.12 1zwaA8 PHE 34 HB3 0.03 0.11 -0.07 -0.04 3.06 3.09 1zwaA8 PHE 34 HD2 -0.01 0.06 -0.18 -0.04 7.28 7.11 1zwaA8 PHE 34 HE2 -0.02 0.08 0.03 -0.04 7.38 7.43 1zwaA8 PHE 34 HZ -0.01 0.02 0.03 -0.04 7.32 7.31