============================================================================= 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 -12.843 -4.091 9.724 -99.200 -91.000 HIS 11 0.900 -2.687 -2.938 11.313 -99.200 -91.000 TRP 20 1.040 -0.048 -0.390 1.901 -99.200 -91.000 TRP6 20 1.020 -1.752 0.143 0.316 -99.200 -91.000 HIS 29 0.900 12.617 -2.304 -2.600 -99.200 -91.000 PHE 31 1.000 13.385 -9.685 -1.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwgA8 GLU 2 H 0.00 0.17 0.11 -0.55 8.60 8.34 1zwgA8 GLU 2 HA 0.01 0.02 0.22 -0.75 4.29 3.79 1zwgA8 GLU 2 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1zwgA8 GLU 2 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 1zwgA8 GLU 2 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 1zwgA8 GLU 2 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 1zwgA8 ILE 3 H 0.00 0.17 0.11 -0.55 8.25 7.97 1zwgA8 ILE 3 HA 0.02 0.10 0.39 -0.75 4.18 3.93 1zwgA8 ILE 3 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 1zwgA8 ILE 3 HG12 0.00 -0.06 0.12 -0.04 1.49 1.51 1zwgA8 ILE 3 HG13 -0.00 0.07 0.05 -0.04 1.21 1.29 1zwgA8 ILE 3 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1zwgA8 ILE 3 HD13 0.01 0.01 0.00 -0.04 0.88 0.87 1zwgA8 GLN 4 H 0.00 0.09 -0.18 -0.55 8.47 7.84 1zwgA8 GLN 4 HA 0.02 0.10 0.41 -0.75 4.36 4.14 1zwgA8 GLN 4 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.14 1zwgA8 GLN 4 HB3 0.01 0.08 -0.09 -0.04 2.02 1.98 1zwgA8 GLN 4 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.26 1zwgA8 GLN 4 HG3 -0.03 0.03 0.01 -0.04 2.39 2.36 1zwgA8 GLN 4 HE21 -0.11 -0.03 0.02 -0.04 6.97 6.82 1zwgA8 GLN 4 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 1zwgA8 LEU 5 H 0.01 0.03 -0.29 -0.55 8.37 7.57 1zwgA8 LEU 5 HA 0.01 0.07 0.35 -0.75 4.35 4.03 1zwgA8 LEU 5 HB2 0.01 0.04 0.17 -0.04 1.64 1.81 1zwgA8 LEU 5 HB3 0.00 0.05 -0.02 -0.04 1.64 1.63 1zwgA8 LEU 5 HG 0.00 -0.06 0.02 -0.04 1.64 1.56 1zwgA8 LEU 5 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1zwgA8 LEU 5 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 1zwgA8 MET 6 H 0.02 0.57 -0.09 -0.55 8.47 8.43 1zwgA8 MET 6 HA -0.01 0.06 0.38 -0.75 4.52 4.21 1zwgA8 MET 6 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 1zwgA8 MET 6 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 1zwgA8 MET 6 HG2 0.03 0.06 0.12 -0.04 2.63 2.80 1zwgA8 MET 6 HG3 0.05 0.13 -0.03 -0.04 2.56 2.67 1zwgA8 MET 6 HE3 0.04 0.01 0.02 -0.04 2.10 2.13 1zwgA8 HIS 7 H 0.11 0.36 -0.38 -0.55 8.41 7.94 1zwgA8 HIS 7 HA -0.02 -0.05 0.45 -0.75 4.63 4.25 1zwgA8 HIS 7 HB2 -0.01 0.14 0.17 -0.04 3.26 3.52 1zwgA8 HIS 7 HB3 -0.01 0.13 0.15 -0.04 3.20 3.43 1zwgA8 HIS 7 HD2 -0.00 0.03 -0.13 -0.04 6.97 6.82 1zwgA8 HIS 7 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72 1zwgA8 ASN 8 H 0.05 0.46 -0.38 -0.55 8.53 8.11 1zwgA8 ASN 8 HA 0.03 0.04 0.53 -0.75 4.76 4.61 1zwgA8 ASN 8 HB2 -0.01 0.15 0.16 -0.04 2.88 3.15 1zwgA8 ASN 8 HB3 -0.04 -0.03 0.21 -0.04 2.79 2.89 1zwgA8 ASN 8 HD21 0.08 0.48 0.05 -0.04 7.03 7.59 1zwgA8 ASN 8 HD22 0.08 -0.09 -0.05 -0.04 7.74 7.64 1zwgA8 LEU 9 H -0.10 0.18 -0.63 -0.55 8.37 7.27 1zwgA8 LEU 9 HA -0.13 0.19 0.85 -0.75 4.35 4.51 1zwgA8 LEU 9 HB2 -0.09 0.17 0.15 -0.04 1.64 1.83 1zwgA8 LEU 9 HB3 -0.14 -0.02 0.01 -0.04 1.64 1.45 1zwgA8 LEU 9 HG -0.05 -0.04 -0.02 -0.04 1.64 1.49 1zwgA8 LEU 9 HD13 -0.11 0.05 0.07 -0.04 0.93 0.89 1zwgA8 LEU 9 HD23 -0.05 0.02 -0.23 -0.04 0.89 0.59 1zwgA8 GLY 10 H -0.16 0.24 0.18 -0.55 8.43 8.15 1zwgA8 GLY 10 HA2 -0.30 0.11 0.51 -0.51 4.01 3.81 1zwgA8 GLY 10 HA3 -0.19 0.03 0.35 -0.51 4.01 3.68 1zwgA8 LYS 11 H -0.24 0.11 0.08 -0.55 8.42 7.82 1zwgA8 LYS 11 HA -0.15 0.09 0.49 -0.75 4.32 3.99 1zwgA8 LYS 11 HB2 -0.56 0.29 0.25 -0.04 1.87 1.81 1zwgA8 LYS 11 HB3 -0.21 -0.01 0.00 -0.04 1.79 1.54 1zwgA8 LYS 11 HG2 -0.24 -0.06 0.03 -0.04 1.46 1.15 1zwgA8 LYS 11 HG3 -0.62 -0.02 0.07 -0.04 1.46 0.85 1zwgA8 LYS 11 HD2 -0.08 0.04 0.06 -0.04 1.69 1.67 1zwgA8 LYS 11 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.57 1zwgA8 LYS 11 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 1zwgA8 LYS 11 HE3 0.16 -0.02 0.01 -0.04 2.99 3.10 1zwgA8 HIS 12 H -0.05 -0.08 -0.46 -0.55 8.41 7.28 1zwgA8 HIS 12 HA -0.07 0.01 0.31 -0.75 4.63 4.12 1zwgA8 HIS 12 HB2 -0.08 -0.08 -0.19 -0.04 3.26 2.88 1zwgA8 HIS 12 HB3 -0.12 0.05 -0.27 -0.04 3.20 2.81 1zwgA8 HIS 12 HD2 -0.08 -0.02 -0.22 -0.04 6.97 6.60 1zwgA8 HIS 12 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 1zwgA8 LEU 13 H -0.04 0.41 -0.21 -0.55 8.37 7.98 1zwgA8 LEU 13 HA -0.11 -0.00 0.52 -0.75 4.35 4.00 1zwgA8 LEU 13 HB2 -0.10 -0.04 -0.09 -0.04 1.64 1.37 1zwgA8 LEU 13 HB3 -0.18 0.19 0.09 -0.04 1.64 1.70 1zwgA8 LEU 13 HG -0.20 -0.18 -0.46 -0.04 1.64 0.76 1zwgA8 LEU 13 HD13 -0.89 0.02 -0.09 -0.04 0.93 -0.07 1zwgA8 LEU 13 HD23 -0.39 0.00 0.02 -0.04 0.89 0.48 1zwgA8 ASN 14 H -0.07 -0.05 0.14 -0.55 8.53 8.00 1zwgA8 ASN 14 HA -0.06 0.08 0.39 -0.75 4.76 4.42 1zwgA8 ASN 14 HB2 -0.05 -0.08 0.06 -0.04 2.88 2.77 1zwgA8 ASN 14 HB3 -0.09 0.46 0.07 -0.04 2.79 3.19 1zwgA8 ASN 14 HD21 -0.04 -0.09 -0.31 -0.04 7.03 6.55 1zwgA8 ASN 14 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 1zwgA8 SER 15 H -0.02 0.26 0.12 -0.55 8.46 8.28 1zwgA8 SER 15 HA 0.01 0.10 0.42 -0.75 4.49 4.26 1zwgA8 SER 15 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1zwgA8 SER 15 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 1zwgA8 MET 16 H -0.01 0.29 0.45 -0.55 8.47 8.65 1zwgA8 MET 16 HA 0.02 0.11 0.67 -0.75 4.52 4.56 1zwgA8 MET 16 HB2 -0.00 0.01 0.16 -0.04 2.15 2.28 1zwgA8 MET 16 HB3 -0.01 0.05 0.17 -0.04 2.03 2.20 1zwgA8 MET 16 HG2 0.00 0.04 0.03 -0.04 2.63 2.67 1zwgA8 MET 16 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 1zwgA8 MET 16 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1zwgA8 GLU 17 H -0.01 0.52 0.23 -0.55 8.60 8.80 1zwgA8 GLU 17 HA 0.04 0.17 0.56 -0.75 4.29 4.31 1zwgA8 GLU 17 HB2 -0.04 -0.15 0.12 -0.04 2.09 1.99 1zwgA8 GLU 17 HB3 0.00 0.10 0.12 -0.04 1.99 2.18 1zwgA8 GLU 17 HG2 -0.06 0.18 0.33 -0.04 2.34 2.75 1zwgA8 GLU 17 HG3 -0.13 0.25 0.16 -0.04 2.34 2.57 1zwgA8 ARG 18 H 0.02 0.11 -0.68 -0.55 8.46 7.35 1zwgA8 ARG 18 HA 0.14 0.18 0.36 -0.75 4.34 4.26 1zwgA8 ARG 18 HB2 0.02 -0.20 -0.19 -0.04 1.90 1.49 1zwgA8 ARG 18 HB3 0.10 0.09 -0.16 -0.04 1.80 1.79 1zwgA8 ARG 18 HG2 -0.08 0.06 -0.08 -0.04 1.67 1.53 1zwgA8 ARG 18 HG3 -0.10 0.06 -0.37 -0.04 1.67 1.23 1zwgA8 ARG 18 HD2 -0.03 -0.09 0.03 -0.04 3.22 3.08 1zwgA8 ARG 18 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 1zwgA8 VAL 19 H 0.07 0.34 -0.37 -0.55 8.24 7.73 1zwgA8 VAL 19 HA 0.08 0.06 0.47 -0.75 4.13 3.98 1zwgA8 VAL 19 HB 0.04 0.09 0.18 -0.04 2.12 2.38 1zwgA8 VAL 19 HG13 0.03 -0.04 0.17 -0.04 0.97 1.09 1zwgA8 VAL 19 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1zwgA8 GLU 20 H 0.08 0.42 -0.24 -0.55 8.60 8.32 1zwgA8 GLU 20 HA 0.03 0.03 0.43 -0.75 4.29 4.02 1zwgA8 GLU 20 HB2 0.08 0.11 0.17 -0.04 2.09 2.41 1zwgA8 GLU 20 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 1zwgA8 GLU 20 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1zwgA8 GLU 20 HG3 0.03 0.13 0.15 -0.04 2.34 2.62 1zwgA8 TRP 21 H 0.25 0.08 -0.80 -0.55 7.97 6.96 1zwgA8 TRP 21 HA -0.01 0.06 0.39 -0.75 4.62 4.32 1zwgA8 TRP 21 HB2 0.01 0.21 0.20 -0.04 3.23 3.60 1zwgA8 TRP 21 HB3 -0.00 0.21 0.15 -0.04 3.23 3.55 1zwgA8 TRP 21 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 1zwgA8 TRP 21 HE1 0.00 0.00 -0.04 -0.04 10.20 10.12 1zwgA8 TRP 21 HE3 -0.00 0.04 -0.09 -0.04 7.59 7.50 1zwgA8 TRP 21 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.35 1zwgA8 TRP 21 HZ3 -0.00 -0.02 -0.05 -0.04 7.13 7.02 1zwgA8 TRP 21 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.10 1zwgA8 LEU 22 H 0.17 0.39 -0.26 -0.55 8.37 8.13 1zwgA8 LEU 22 HA -0.28 0.06 0.47 -0.75 4.35 3.85 1zwgA8 LEU 22 HB2 0.06 0.07 0.24 -0.04 1.64 1.97 1zwgA8 LEU 22 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 1zwgA8 LEU 22 HG 0.06 -0.04 0.00 -0.04 1.64 1.63 1zwgA8 LEU 22 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 1zwgA8 LEU 22 HD23 0.38 -0.04 -0.08 -0.04 0.89 1.12 1zwgA8 ARG 23 H -0.02 0.61 -0.06 -0.55 8.46 8.44 1zwgA8 ARG 23 HA -0.07 0.01 0.43 -0.75 4.34 3.96 1zwgA8 ARG 23 HB2 -0.03 0.00 0.10 -0.04 1.90 1.94 1zwgA8 ARG 23 HB3 -0.03 0.07 0.12 -0.04 1.80 1.93 1zwgA8 ARG 23 HG2 -0.08 -0.02 -0.02 -0.04 1.67 1.52 1zwgA8 ARG 23 HG3 -0.05 -0.03 0.05 -0.04 1.67 1.59 1zwgA8 ARG 23 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1zwgA8 ARG 23 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 1zwgA8 LYS 24 H -0.08 0.42 -0.41 -0.55 8.42 7.79 1zwgA8 LYS 24 HA -0.12 0.05 0.46 -0.75 4.32 3.95 1zwgA8 LYS 24 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 1zwgA8 LYS 24 HB3 -0.09 0.02 0.03 -0.04 1.79 1.71 1zwgA8 LYS 24 HG2 -0.06 0.12 0.10 -0.04 1.46 1.57 1zwgA8 LYS 24 HG3 -0.00 0.13 -0.00 -0.04 1.46 1.55 1zwgA8 LYS 24 HD2 -0.06 -0.02 -0.23 -0.04 1.69 1.33 1zwgA8 LYS 24 HD3 -0.05 0.01 -0.18 -0.04 1.68 1.41 1zwgA8 LYS 24 HE2 0.03 0.06 -0.06 -0.04 2.99 2.98 1zwgA8 LYS 24 HE3 0.03 -0.06 -0.07 -0.04 2.99 2.85 1zwgA8 LYS 25 H -0.28 0.29 -0.49 -0.55 8.42 7.39 1zwgA8 LYS 25 HA -0.29 0.01 0.31 -0.75 4.32 3.60 1zwgA8 LYS 25 HB2 -0.34 0.24 0.20 -0.04 1.87 1.94 1zwgA8 LYS 25 HB3 -0.30 -0.08 0.03 -0.04 1.79 1.39 1zwgA8 LYS 25 HG2 -0.98 0.09 0.05 -0.04 1.46 0.59 1zwgA8 LYS 25 HG3 -1.09 -0.07 0.02 -0.04 1.46 0.28 1zwgA8 LYS 25 HD2 -0.39 -0.03 0.02 -0.04 1.69 1.25 1zwgA8 LYS 25 HD3 -0.54 -0.01 -0.00 -0.04 1.68 1.08 1zwgA8 LYS 25 HE2 -0.43 -0.04 -0.02 -0.04 2.99 2.47 1zwgA8 LYS 25 HE3 -2.44 0.00 -0.05 -0.04 2.99 0.47 1zwgA8 LEU 26 H -0.15 0.26 -0.39 -0.55 8.37 7.54 1zwgA8 LEU 26 HA -0.06 0.05 0.55 -0.75 4.35 4.13 1zwgA8 LEU 26 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 1zwgA8 LEU 26 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.53 1zwgA8 LEU 26 HG -0.09 -0.03 -0.05 -0.04 1.64 1.44 1zwgA8 LEU 26 HD13 -0.08 0.03 0.06 -0.04 0.93 0.89 1zwgA8 LEU 26 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.80 1zwgA8 GLN 27 H -0.15 0.30 -0.26 -0.55 8.47 7.82 1zwgA8 GLN 27 HA -0.60 -0.03 0.58 -0.75 4.36 3.55 1zwgA8 GLN 27 HB2 -0.22 0.20 0.19 -0.04 2.15 2.28 1zwgA8 GLN 27 HB3 -0.35 -0.01 0.23 -0.04 2.02 1.85 1zwgA8 GLN 27 HG2 -0.85 -0.06 -0.01 -0.04 2.40 1.44 1zwgA8 GLN 27 HG3 -0.27 -0.01 -0.01 -0.04 2.39 2.05 1zwgA8 GLN 27 HE21 -0.61 0.06 0.01 -0.04 6.97 6.39 1zwgA8 GLN 27 HE22 -0.14 -0.03 0.04 -0.04 7.69 7.52 1zwgA8 ASP 28 H 0.14 0.17 -0.42 -0.55 8.40 7.74 1zwgA8 ASP 28 HA 0.04 0.17 0.80 -0.75 4.63 4.89 1zwgA8 ASP 28 HB2 -0.02 0.18 0.01 -0.04 2.71 2.84 1zwgA8 ASP 28 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.54 1zwgA8 VAL 29 H 0.18 -0.04 0.08 -0.55 8.24 7.92 1zwgA8 VAL 29 HA -0.15 0.21 0.69 -0.75 4.13 4.14 1zwgA8 VAL 29 HB 0.03 0.05 -0.06 -0.04 2.12 2.10 1zwgA8 VAL 29 HG13 0.07 0.00 -0.16 -0.04 0.97 0.83 1zwgA8 VAL 29 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1zwgA8 HIS 30 H 0.14 0.04 0.10 -0.55 8.41 8.15 1zwgA8 HIS 30 HA 0.00 0.04 0.33 -0.75 4.63 4.24 1zwgA8 HIS 30 HB2 -0.01 -0.01 0.12 -0.04 3.26 3.33 1zwgA8 HIS 30 HB3 -0.02 0.12 0.11 -0.04 3.20 3.37 1zwgA8 HIS 30 HD2 -0.03 -0.04 -0.05 -0.04 6.97 6.81 1zwgA8 HIS 30 HE1 -0.12 0.24 -1.26 -0.04 7.75 6.56 1zwgA8 ASN 31 H -0.02 0.00 0.07 -0.55 8.53 8.04 1zwgA8 ASN 31 HA 0.01 0.08 0.59 -0.75 4.76 4.69 1zwgA8 ASN 31 HB2 0.05 -0.18 0.12 -0.04 2.88 2.82 1zwgA8 ASN 31 HB3 0.05 0.02 0.09 -0.04 2.79 2.91 1zwgA8 ASN 31 HD21 0.07 0.01 0.01 -0.04 7.03 7.08 1zwgA8 ASN 31 HD22 0.05 0.04 0.01 -0.04 7.74 7.81 1zwgA8 PHE 32 H -0.48 -0.12 -0.11 -0.55 8.34 7.08 1zwgA8 PHE 32 HA -0.33 0.16 0.24 -0.75 4.62 3.93 1zwgA8 PHE 32 HB2 -0.11 0.23 0.47 -0.04 3.15 3.70 1zwgA8 PHE 32 HB3 -0.08 -0.13 -0.08 -0.04 3.06 2.74 1zwgA8 PHE 32 HD2 -0.06 -0.00 -0.03 -0.04 7.28 7.14 1zwgA8 PHE 32 HE2 -0.02 -0.02 0.02 -0.04 7.38 7.32 1zwgA8 PHE 32 HZ -0.01 -0.02 0.04 -0.04 7.32 7.28 1zwgA8 VAL 33 H -0.01 0.04 -0.04 -0.55 8.24 7.68 1zwgA8 VAL 33 HA -0.11 0.04 0.36 -0.75 4.13 3.67 1zwgA8 VAL 33 HB 0.05 0.01 0.09 -0.04 2.12 2.22 1zwgA8 VAL 33 HG13 0.10 -0.03 0.09 -0.04 0.97 1.09 1zwgA8 VAL 33 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 1zwgA8 ALA 34 H -0.39 0.29 0.34 -0.55 8.40 8.09 1zwgA8 ALA 34 HA -0.00 0.10 0.78 -0.75 4.34 4.47 1zwgA8 ALA 34 HB3 -0.10 0.02 -0.11 -0.04 1.41 1.18 1zwgA8 LEU 35 H -0.04 0.19 0.01 -0.55 8.37 7.99 1zwgA8 LEU 35 HA -0.03 0.22 0.66 -0.75 4.35 4.45 1zwgA8 LEU 35 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.61 1zwgA8 LEU 35 HB3 0.00 0.00 0.06 -0.04 1.64 1.67 1zwgA8 LEU 35 HG -0.00 -0.02 -0.02 -0.04 1.64 1.55 1zwgA8 LEU 35 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1zwgA8 LEU 35 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.63