============================================================================= 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 -7.878 10.231 10.389 -99.200 -91.000 HIS 11 0.900 -5.878 0.067 1.657 -99.200 -91.000 TRP 20 1.040 0.409 -0.597 1.922 -99.200 -91.000 TRP6 20 1.020 -1.118 -0.379 0.097 -99.200 -91.000 HIS 29 0.900 10.504 -4.266 0.488 -99.200 -91.000 PHE 31 1.000 13.340 -7.678 1.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwgA6 GLU 2 H 0.01 0.21 0.12 -0.55 8.60 8.40 1zwgA6 GLU 2 HA 0.01 -0.00 0.23 -0.75 4.29 3.77 1zwgA6 GLU 2 HB2 0.00 0.02 0.01 -0.04 2.09 2.07 1zwgA6 GLU 2 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1zwgA6 GLU 2 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1zwgA6 GLU 2 HG3 0.01 -0.19 0.11 -0.04 2.34 2.24 1zwgA6 ILE 3 H 0.03 0.20 0.12 -0.55 8.25 8.04 1zwgA6 ILE 3 HA 0.00 0.10 0.45 -0.75 4.18 3.98 1zwgA6 ILE 3 HB 0.04 0.04 0.13 -0.04 1.89 2.06 1zwgA6 ILE 3 HG12 0.22 0.04 -0.08 -0.04 1.49 1.63 1zwgA6 ILE 3 HG13 0.17 -0.04 0.08 -0.04 1.21 1.38 1zwgA6 ILE 3 HG23 0.06 0.02 0.04 -0.04 0.93 1.01 1zwgA6 ILE 3 HD13 0.09 0.02 0.01 -0.04 0.88 0.97 1zwgA6 GLN 4 H 0.05 0.11 -0.08 -0.55 8.47 8.01 1zwgA6 GLN 4 HA 0.11 0.13 0.43 -0.75 4.36 4.28 1zwgA6 GLN 4 HB2 0.04 -0.02 0.07 -0.04 2.15 2.19 1zwgA6 GLN 4 HB3 0.04 0.08 0.01 -0.04 2.02 2.10 1zwgA6 GLN 4 HG2 0.02 0.08 0.02 -0.04 2.40 2.48 1zwgA6 GLN 4 HG3 0.05 -0.02 0.00 -0.04 2.39 2.37 1zwgA6 GLN 4 HE21 0.02 0.05 0.01 -0.04 6.97 7.01 1zwgA6 GLN 4 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1zwgA6 LEU 5 H 0.03 0.05 -0.29 -0.55 8.37 7.62 1zwgA6 LEU 5 HA 0.03 0.09 0.40 -0.75 4.35 4.12 1zwgA6 LEU 5 HB2 0.02 0.04 0.14 -0.04 1.64 1.80 1zwgA6 LEU 5 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 1zwgA6 LEU 5 HG 0.02 -0.07 0.02 -0.04 1.64 1.57 1zwgA6 LEU 5 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1zwgA6 LEU 5 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 1zwgA6 MET 6 H -0.00 0.58 -0.07 -0.55 8.47 8.43 1zwgA6 MET 6 HA -0.02 0.04 0.47 -0.75 4.52 4.26 1zwgA6 MET 6 HB2 -0.10 -0.00 0.18 -0.04 2.15 2.18 1zwgA6 MET 6 HB3 -0.04 0.03 0.14 -0.04 2.03 2.12 1zwgA6 MET 6 HG2 -0.08 0.12 0.25 -0.04 2.63 2.88 1zwgA6 MET 6 HG3 -0.35 0.00 -0.08 -0.04 2.56 2.09 1zwgA6 MET 6 HE3 -0.18 0.00 0.01 -0.04 2.10 1.90 1zwgA6 HIS 7 H 0.04 0.33 -0.44 -0.55 8.41 7.79 1zwgA6 HIS 7 HA -0.01 -0.01 0.48 -0.75 4.63 4.34 1zwgA6 HIS 7 HB2 0.00 0.11 0.21 -0.04 3.26 3.54 1zwgA6 HIS 7 HB3 -0.00 0.01 -0.03 -0.04 3.20 3.14 1zwgA6 HIS 7 HD2 0.00 0.00 -0.05 -0.04 6.97 6.88 1zwgA6 HIS 7 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1zwgA6 ASN 8 H 0.08 0.52 -0.07 -0.55 8.53 8.51 1zwgA6 ASN 8 HA 0.05 0.06 0.43 -0.75 4.76 4.54 1zwgA6 ASN 8 HB2 0.04 0.08 0.24 -0.04 2.88 3.21 1zwgA6 ASN 8 HB3 0.03 -0.00 -0.00 -0.04 2.79 2.77 1zwgA6 ASN 8 HD21 0.05 0.40 0.09 -0.04 7.03 7.52 1zwgA6 ASN 8 HD22 0.03 -0.06 -0.01 -0.04 7.74 7.67 1zwgA6 LEU 9 H 0.04 0.50 -0.05 -0.55 8.37 8.31 1zwgA6 LEU 9 HA 0.06 0.10 0.49 -0.75 4.35 4.24 1zwgA6 LEU 9 HB2 0.04 -0.00 0.11 -0.04 1.64 1.75 1zwgA6 LEU 9 HB3 0.08 -0.01 0.05 -0.04 1.64 1.72 1zwgA6 LEU 9 HG 0.04 0.11 0.14 -0.04 1.64 1.88 1zwgA6 LEU 9 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 1zwgA6 LEU 9 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 1zwgA6 GLY 10 H 0.00 0.41 -0.30 -0.55 8.43 8.00 1zwgA6 GLY 10 HA2 -0.09 -0.18 0.42 -0.51 4.01 3.65 1zwgA6 GLY 10 HA3 -0.05 -0.01 -0.13 -0.51 4.01 3.31 1zwgA6 LYS 11 H 0.03 0.24 -0.89 -0.55 8.42 7.25 1zwgA6 LYS 11 HA 0.01 -0.01 0.28 -0.75 4.32 3.85 1zwgA6 LYS 11 HB2 0.04 0.11 0.17 -0.04 1.87 2.14 1zwgA6 LYS 11 HB3 0.03 0.03 0.02 -0.04 1.79 1.84 1zwgA6 LYS 11 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 1zwgA6 LYS 11 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1zwgA6 LYS 11 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1zwgA6 LYS 11 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1zwgA6 LYS 11 HE2 0.02 0.06 -0.33 -0.04 2.99 2.70 1zwgA6 LYS 11 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1zwgA6 HIS 12 H 0.06 0.30 -0.44 -0.55 8.41 7.78 1zwgA6 HIS 12 HA -0.08 0.05 0.45 -0.75 4.63 4.29 1zwgA6 HIS 12 HB2 -0.08 -0.04 0.09 -0.04 3.26 3.19 1zwgA6 HIS 12 HB3 -0.09 0.25 0.20 -0.04 3.20 3.52 1zwgA6 HIS 12 HD2 -0.19 -0.02 -0.00 -0.04 6.97 6.71 1zwgA6 HIS 12 HE1 -0.47 -0.01 -0.06 -0.04 7.75 7.17 1zwgA6 LEU 13 H -0.32 -0.03 -0.11 -0.55 8.37 7.36 1zwgA6 LEU 13 HA -0.35 0.22 0.83 -0.75 4.35 4.30 1zwgA6 LEU 13 HB2 -0.56 -0.01 0.01 -0.04 1.64 1.05 1zwgA6 LEU 13 HB3 -1.32 0.04 -0.18 -0.04 1.64 0.14 1zwgA6 LEU 13 HG -0.32 -0.10 -0.07 -0.04 1.64 1.12 1zwgA6 LEU 13 HD13 -0.68 0.04 -0.24 -0.04 0.93 0.01 1zwgA6 LEU 13 HD23 -0.67 0.00 0.02 -0.04 0.89 0.20 1zwgA6 ASN 14 H -0.20 0.06 0.27 -0.55 8.53 8.11 1zwgA6 ASN 14 HA -0.07 0.21 0.43 -0.75 4.76 4.57 1zwgA6 ASN 14 HB2 -0.10 0.30 -0.29 -0.04 2.88 2.75 1zwgA6 ASN 14 HB3 -0.07 -0.43 -0.04 -0.04 2.79 2.21 1zwgA6 ASN 14 HD21 -0.04 -0.33 0.07 -0.04 7.03 6.69 1zwgA6 ASN 14 HD22 -0.02 0.11 0.07 -0.04 7.74 7.87 1zwgA6 SER 15 H -0.09 0.23 0.16 -0.55 8.46 8.22 1zwgA6 SER 15 HA -0.12 0.29 0.55 -0.75 4.49 4.45 1zwgA6 SER 15 HB2 -0.21 -0.03 0.16 -0.04 3.95 3.83 1zwgA6 SER 15 HB3 -0.25 0.01 -0.02 -0.04 3.93 3.64 1zwgA6 MET 16 H -0.06 0.14 0.05 -0.55 8.47 8.05 1zwgA6 MET 16 HA -0.02 0.16 0.64 -0.75 4.52 4.55 1zwgA6 MET 16 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.15 1zwgA6 MET 16 HB3 -0.02 0.06 -0.01 -0.04 2.03 2.03 1zwgA6 MET 16 HG2 -0.00 -0.02 0.15 -0.04 2.63 2.72 1zwgA6 MET 16 HG3 -0.01 0.01 0.04 -0.04 2.56 2.56 1zwgA6 MET 16 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1zwgA6 GLU 17 H -0.04 -0.02 -0.44 -0.55 8.60 7.56 1zwgA6 GLU 17 HA 0.02 0.20 0.67 -0.75 4.29 4.43 1zwgA6 GLU 17 HB2 -0.09 0.04 -0.14 -0.04 2.09 1.86 1zwgA6 GLU 17 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 1zwgA6 GLU 17 HG2 -0.03 -0.21 -0.07 -0.04 2.34 1.99 1zwgA6 GLU 17 HG3 -0.04 0.13 -0.05 -0.04 2.34 2.34 1zwgA6 ARG 18 H -0.03 0.28 -0.21 -0.55 8.46 7.95 1zwgA6 ARG 18 HA 0.08 0.10 0.41 -0.75 4.34 4.18 1zwgA6 ARG 18 HB2 -0.05 0.06 0.19 -0.04 1.90 2.06 1zwgA6 ARG 18 HB3 0.03 0.00 0.17 -0.04 1.80 1.96 1zwgA6 ARG 18 HG2 0.13 -0.01 -0.17 -0.04 1.67 1.58 1zwgA6 ARG 18 HG3 0.26 -0.01 -0.03 -0.04 1.67 1.85 1zwgA6 ARG 18 HD2 -0.01 0.01 -0.27 -0.04 3.22 2.90 1zwgA6 ARG 18 HD3 0.08 -0.13 -0.23 -0.04 3.22 2.90 1zwgA6 VAL 19 H 0.05 0.26 -0.17 -0.55 8.24 7.83 1zwgA6 VAL 19 HA 0.07 0.05 0.36 -0.75 4.13 3.87 1zwgA6 VAL 19 HB 0.03 0.04 0.13 -0.04 2.12 2.28 1zwgA6 VAL 19 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 1zwgA6 VAL 19 HG23 0.02 0.01 -0.09 -0.04 0.95 0.86 1zwgA6 GLU 20 H 0.07 0.21 -0.46 -0.55 8.60 7.88 1zwgA6 GLU 20 HA 0.06 0.04 0.39 -0.75 4.29 4.02 1zwgA6 GLU 20 HB2 0.09 0.13 0.09 -0.04 2.09 2.36 1zwgA6 GLU 20 HB3 0.07 -0.00 0.03 -0.04 1.99 2.05 1zwgA6 GLU 20 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 1zwgA6 GLU 20 HG3 0.04 0.12 0.12 -0.04 2.34 2.57 1zwgA6 TRP 21 H 0.25 0.28 -0.49 -0.55 7.97 7.46 1zwgA6 TRP 21 HA 0.02 0.02 0.41 -0.75 4.62 4.32 1zwgA6 TRP 21 HB2 -0.02 0.16 0.19 -0.04 3.23 3.51 1zwgA6 TRP 21 HB3 0.01 0.09 0.15 -0.04 3.23 3.43 1zwgA6 TRP 21 HD1 0.01 -0.02 -0.00 -0.04 7.22 7.17 1zwgA6 TRP 21 HE1 0.04 0.05 -0.01 -0.04 10.20 10.24 1zwgA6 TRP 21 HE3 0.09 -0.01 -0.12 -0.04 7.59 7.51 1zwgA6 TRP 21 HZ2 0.10 0.02 -0.01 -0.04 7.44 7.50 1zwgA6 TRP 21 HZ3 0.14 -0.02 -0.04 -0.04 7.13 7.17 1zwgA6 TRP 21 HH2 0.08 0.00 -0.02 -0.04 7.19 7.21 1zwgA6 LEU 22 H 0.20 0.57 -0.13 -0.55 8.37 8.46 1zwgA6 LEU 22 HA -0.07 0.07 0.51 -0.75 4.35 4.11 1zwgA6 LEU 22 HB2 0.06 0.06 0.13 -0.04 1.64 1.85 1zwgA6 LEU 22 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 1zwgA6 LEU 22 HG 0.17 0.03 -0.35 -0.04 1.64 1.46 1zwgA6 LEU 22 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.92 1zwgA6 LEU 22 HD23 0.43 -0.01 -0.10 -0.04 0.89 1.17 1zwgA6 ARG 23 H 0.02 0.57 -0.03 -0.55 8.46 8.47 1zwgA6 ARG 23 HA -0.03 0.03 0.43 -0.75 4.34 4.03 1zwgA6 ARG 23 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 1zwgA6 ARG 23 HB3 0.02 0.07 0.11 -0.04 1.80 1.95 1zwgA6 ARG 23 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.72 1zwgA6 ARG 23 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 1zwgA6 ARG 23 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 1zwgA6 ARG 23 HD3 0.01 0.01 -0.29 -0.04 3.22 2.91 1zwgA6 LYS 24 H -0.04 0.35 -0.40 -0.55 8.42 7.77 1zwgA6 LYS 24 HA -0.00 0.03 0.64 -0.75 4.32 4.24 1zwgA6 LYS 24 HB2 0.03 0.18 0.12 -0.04 1.87 2.16 1zwgA6 LYS 24 HB3 -0.05 0.07 0.03 -0.04 1.79 1.79 1zwgA6 LYS 24 HG2 0.22 -0.18 0.16 -0.04 1.46 1.61 1zwgA6 LYS 24 HG3 0.08 -0.01 0.03 -0.04 1.46 1.51 1zwgA6 LYS 24 HD2 0.10 -0.05 -0.05 -0.04 1.69 1.65 1zwgA6 LYS 24 HD3 0.10 0.03 -0.06 -0.04 1.68 1.72 1zwgA6 LYS 24 HE2 0.04 0.16 -0.09 -0.04 2.99 3.05 1zwgA6 LYS 24 HE3 0.15 -0.23 0.02 -0.04 2.99 2.90 1zwgA6 LYS 25 H -0.29 0.36 -0.26 -0.55 8.42 7.68 1zwgA6 LYS 25 HA -0.47 0.04 0.38 -0.75 4.32 3.52 1zwgA6 LYS 25 HB2 -0.41 0.11 0.26 -0.04 1.87 1.78 1zwgA6 LYS 25 HB3 -0.42 -0.05 -0.02 -0.04 1.79 1.26 1zwgA6 LYS 25 HG2 -1.56 -0.01 0.09 -0.04 1.46 -0.05 1zwgA6 LYS 25 HG3 -1.61 -0.07 -0.01 -0.04 1.46 -0.27 1zwgA6 LYS 25 HD2 -1.36 -0.06 -0.00 -0.04 1.69 0.22 1zwgA6 LYS 25 HD3 -0.55 -0.01 0.01 -0.04 1.68 1.09 1zwgA6 LYS 25 HE2 -0.85 0.05 0.02 -0.04 2.99 2.17 1zwgA6 LYS 25 HE3 -0.32 -0.05 0.01 -0.04 2.99 2.60 1zwgA6 LEU 26 H -0.17 0.22 -0.36 -0.55 8.37 7.51 1zwgA6 LEU 26 HA -0.14 0.04 0.34 -0.75 4.35 3.84 1zwgA6 LEU 26 HB2 -0.09 0.05 0.02 -0.04 1.64 1.58 1zwgA6 LEU 26 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 1zwgA6 LEU 26 HG -0.10 -0.02 0.02 -0.04 1.64 1.50 1zwgA6 LEU 26 HD13 -0.06 0.01 0.06 -0.04 0.93 0.89 1zwgA6 LEU 26 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 1zwgA6 GLN 27 H -0.17 0.15 -0.55 -0.55 8.47 7.34 1zwgA6 GLN 27 HA -0.26 0.07 0.67 -0.75 4.36 4.09 1zwgA6 GLN 27 HB2 -0.17 0.12 0.27 -0.04 2.15 2.33 1zwgA6 GLN 27 HB3 -0.62 -0.24 0.14 -0.04 2.02 1.26 1zwgA6 GLN 27 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.38 1zwgA6 GLN 27 HG3 -0.11 0.02 -0.07 -0.04 2.39 2.19 1zwgA6 GLN 27 HE21 0.13 -0.08 0.07 -0.04 6.97 7.05 1zwgA6 GLN 27 HE22 0.02 0.17 0.05 -0.04 7.69 7.89 1zwgA6 ASP 28 H -0.41 0.37 0.20 -0.55 8.40 8.01 1zwgA6 ASP 28 HA -0.17 0.16 0.42 -0.75 4.63 4.29 1zwgA6 ASP 28 HB2 -0.24 0.18 -0.27 -0.04 2.71 2.34 1zwgA6 ASP 28 HB3 -0.16 -0.08 0.22 -0.04 2.70 2.65 1zwgA6 VAL 29 H -1.62 -0.09 -0.54 -0.55 8.24 5.44 1zwgA6 VAL 29 HA -0.37 -0.12 0.10 -0.75 4.13 2.98 1zwgA6 VAL 29 HB -0.30 0.28 -0.24 -0.04 2.12 1.81 1zwgA6 VAL 29 HG13 -0.19 -0.08 0.00 -0.04 0.97 0.66 1zwgA6 VAL 29 HG23 -0.13 -0.06 0.27 -0.04 0.95 0.99 1zwgA6 HIS 30 H -0.75 0.21 -0.06 -0.55 8.41 7.27 1zwgA6 HIS 30 HA -0.17 0.06 0.31 -0.75 4.63 4.07 1zwgA6 HIS 30 HB2 -0.19 0.08 0.16 -0.04 3.26 3.26 1zwgA6 HIS 30 HB3 -0.10 0.02 0.10 -0.04 3.20 3.18 1zwgA6 HIS 30 HD2 -0.09 0.06 0.04 -0.04 6.97 6.94 1zwgA6 HIS 30 HE1 -0.21 0.19 -0.15 -0.04 7.75 7.54 1zwgA6 ASN 31 H -0.17 0.06 -0.28 -0.55 8.53 7.60 1zwgA6 ASN 31 HA 0.01 -0.01 0.23 -0.75 4.76 4.24 1zwgA6 ASN 31 HB2 0.22 0.12 0.29 -0.04 2.88 3.46 1zwgA6 ASN 31 HB3 0.08 -0.05 0.15 -0.04 2.79 2.93 1zwgA6 ASN 31 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1zwgA6 ASN 31 HD22 0.01 0.01 -0.14 -0.04 7.74 7.58 1zwgA6 PHE 32 H -0.24 0.09 -0.41 -0.55 8.34 7.23 1zwgA6 PHE 32 HA 0.02 0.03 0.37 -0.75 4.62 4.29 1zwgA6 PHE 32 HB2 0.04 -0.15 0.16 -0.04 3.15 3.16 1zwgA6 PHE 32 HB3 0.03 0.15 -0.00 -0.04 3.06 3.20 1zwgA6 PHE 32 HD2 0.07 -0.03 -0.30 -0.04 7.28 6.98 1zwgA6 PHE 32 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.23 1zwgA6 PHE 32 HZ -0.24 -0.08 -0.10 -0.04 7.32 6.87 1zwgA6 VAL 33 H 0.54 0.18 0.05 -0.55 8.24 8.46 1zwgA6 VAL 33 HA 0.00 0.20 0.86 -0.75 4.13 4.44 1zwgA6 VAL 33 HB 0.13 -0.03 0.14 -0.04 2.12 2.31 1zwgA6 VAL 33 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 1zwgA6 VAL 33 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 1zwgA6 ALA 34 H -0.01 0.37 -0.27 -0.55 8.40 7.94 1zwgA6 ALA 34 HA 0.17 0.07 0.61 -0.75 4.34 4.44 1zwgA6 ALA 34 HB3 0.31 0.01 -0.15 -0.04 1.41 1.54 1zwgA6 LEU 35 H 0.10 0.14 -0.03 -0.55 8.37 8.03 1zwgA6 LEU 35 HA 0.06 0.22 0.41 -0.75 4.35 4.28 1zwgA6 LEU 35 HB2 0.07 0.01 0.03 -0.04 1.64 1.71 1zwgA6 LEU 35 HB3 0.10 -0.00 0.07 -0.04 1.64 1.77 1zwgA6 LEU 35 HG 0.14 0.03 0.06 -0.04 1.64 1.82 1zwgA6 LEU 35 HD13 0.06 0.02 0.00 -0.04 0.93 0.96 1zwgA6 LEU 35 HD23 0.12 -0.00 0.01 -0.04 0.89 0.98