============================================================================= 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 -0.230 7.360 15.341 -99.200 -91.000 HIS 12 0.900 0.256 9.071 4.273 -99.200 -91.000 TRP 21 1.040 1.895 1.217 0.589 -99.200 -91.000 TRP6 21 1.020 3.849 2.099 1.643 -99.200 -91.000 HIS 30 0.900 10.527 -4.161 -10.880 -99.200 -91.000 PHE 32 1.000 10.300 1.390 -16.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwdA9 SER 1 HA 0.01 0.03 0.17 -0.75 4.49 3.95 1zwdA9 SER 1 HB2 0.01 0.03 -0.06 -0.04 3.95 3.90 1zwdA9 SER 1 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 1zwdA9 GLU 2 H 0.02 0.22 0.09 -0.55 8.60 8.38 1zwdA9 GLU 2 HA 0.04 0.07 0.40 -0.75 4.29 4.05 1zwdA9 GLU 2 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 1zwdA9 GLU 2 HB3 0.02 0.01 0.14 -0.04 1.99 2.12 1zwdA9 GLU 2 HG2 0.05 0.06 -0.19 -0.04 2.34 2.22 1zwdA9 GLU 2 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1zwdA9 ILE 3 H 0.03 0.16 -0.28 -0.55 8.25 7.61 1zwdA9 ILE 3 HA 0.04 0.09 0.38 -0.75 4.18 3.93 1zwdA9 ILE 3 HB -0.03 -0.01 0.06 -0.04 1.89 1.87 1zwdA9 ILE 3 HG12 -0.10 0.00 -0.02 -0.04 1.49 1.33 1zwdA9 ILE 3 HG13 -0.24 0.00 0.04 -0.04 1.21 0.98 1zwdA9 ILE 3 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1zwdA9 ILE 3 HD13 -0.16 0.00 0.02 -0.04 0.88 0.71 1zwdA9 GLN 4 H 0.03 0.33 -0.43 -0.55 8.47 7.85 1zwdA9 GLN 4 HA 0.03 0.11 0.79 -0.75 4.36 4.53 1zwdA9 GLN 4 HB2 0.01 -0.04 0.15 -0.04 2.15 2.23 1zwdA9 GLN 4 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.92 1zwdA9 GLN 4 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.33 1zwdA9 GLN 4 HG3 0.01 0.09 0.01 -0.04 2.39 2.46 1zwdA9 GLN 4 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1zwdA9 GLN 4 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1zwdA9 LEU 5 H 0.07 0.31 -0.24 -0.55 8.37 7.96 1zwdA9 LEU 5 HA 0.03 0.08 0.63 -0.75 4.35 4.33 1zwdA9 LEU 5 HB2 0.03 0.05 -0.01 -0.04 1.64 1.67 1zwdA9 LEU 5 HB3 0.02 -0.01 0.15 -0.04 1.64 1.76 1zwdA9 LEU 5 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 1zwdA9 LEU 5 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 1zwdA9 LEU 5 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1zwdA9 MET 6 H 0.03 0.37 0.06 -0.55 8.47 8.38 1zwdA9 MET 6 HA 0.02 0.01 0.24 -0.75 4.52 4.04 1zwdA9 MET 6 HB2 0.00 0.20 -0.16 -0.04 2.15 2.15 1zwdA9 MET 6 HB3 -0.00 -0.10 0.17 -0.04 2.03 2.05 1zwdA9 MET 6 HG2 0.03 0.01 0.02 -0.04 2.63 2.66 1zwdA9 MET 6 HG3 0.02 -0.01 -0.11 -0.04 2.56 2.42 1zwdA9 MET 6 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 1zwdA9 HIS 7 H 0.10 0.10 -0.50 -0.55 8.41 7.57 1zwdA9 HIS 7 HA -0.04 0.15 0.34 -0.75 4.63 4.32 1zwdA9 HIS 7 HB2 -0.02 0.05 -0.15 -0.04 3.26 3.10 1zwdA9 HIS 7 HB3 -0.03 -0.05 0.01 -0.04 3.20 3.09 1zwdA9 HIS 7 HD2 -0.02 0.18 0.06 -0.04 6.97 7.14 1zwdA9 HIS 7 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.64 1zwdA9 ASN 8 H 0.07 0.08 -0.14 -0.55 8.53 7.99 1zwdA9 ASN 8 HA -0.05 0.17 0.56 -0.75 4.76 4.69 1zwdA9 ASN 8 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 1zwdA9 ASN 8 HB3 0.02 0.03 0.03 -0.04 2.79 2.82 1zwdA9 ASN 8 HD21 0.04 0.03 -0.01 -0.04 7.03 7.04 1zwdA9 ASN 8 HD22 0.03 -0.00 -0.06 -0.04 7.74 7.67 1zwdA9 LEU 9 H -0.04 0.28 -0.93 -0.55 8.37 7.13 1zwdA9 LEU 9 HA 0.01 0.18 0.71 -0.75 4.35 4.50 1zwdA9 LEU 9 HB2 0.01 -0.12 -0.03 -0.04 1.64 1.47 1zwdA9 LEU 9 HB3 -0.02 0.08 0.12 -0.04 1.64 1.78 1zwdA9 LEU 9 HG 0.04 0.02 0.00 -0.04 1.64 1.67 1zwdA9 LEU 9 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 1zwdA9 LEU 9 HD23 0.06 0.00 -0.08 -0.04 0.89 0.84 1zwdA9 GLY 10 H -0.11 0.32 -0.03 -0.55 8.43 8.07 1zwdA9 GLY 10 HA2 -0.31 0.13 0.70 -0.51 4.01 4.02 1zwdA9 GLY 10 HA3 -0.18 -0.02 0.26 -0.51 4.01 3.57 1zwdA9 LYS 11 H -0.23 0.13 -0.56 -0.55 8.42 7.21 1zwdA9 LYS 11 HA -0.19 0.20 0.72 -0.75 4.32 4.30 1zwdA9 LYS 11 HB2 -0.19 -0.02 0.04 -0.04 1.87 1.65 1zwdA9 LYS 11 HB3 -0.16 0.31 0.12 -0.04 1.79 2.01 1zwdA9 LYS 11 HG2 -0.26 -0.09 -0.06 -0.04 1.46 1.00 1zwdA9 LYS 11 HG3 -0.81 -0.15 -0.02 -0.04 1.46 0.43 1zwdA9 LYS 11 HD2 -0.19 -0.00 -0.05 -0.04 1.69 1.41 1zwdA9 LYS 11 HD3 -0.33 -0.00 -0.03 -0.04 1.68 1.28 1zwdA9 LYS 11 HE2 -1.04 -0.01 -0.23 -0.04 2.99 1.67 1zwdA9 LYS 11 HE3 -0.27 0.02 -0.22 -0.04 2.99 2.48 1zwdA9 HIS 12 H -0.41 0.00 -0.04 -0.55 8.41 7.41 1zwdA9 HIS 12 HA -0.08 0.07 0.45 -0.75 4.63 4.32 1zwdA9 HIS 12 HB2 -0.19 -0.02 0.07 -0.04 3.26 3.07 1zwdA9 HIS 12 HB3 -0.08 0.01 0.07 -0.04 3.20 3.14 1zwdA9 HIS 12 HD2 -0.04 0.00 0.01 -0.04 6.97 6.90 1zwdA9 HIS 12 HE1 -0.06 0.11 0.04 -0.04 7.75 7.80 1zwdA9 LEU 13 H -0.16 -0.10 -0.27 -0.55 8.37 7.29 1zwdA9 LEU 13 HA -0.09 0.13 0.57 -0.75 4.35 4.21 1zwdA9 LEU 13 HB2 -0.19 -0.02 0.21 -0.04 1.64 1.60 1zwdA9 LEU 13 HB3 -0.35 -0.04 0.06 -0.04 1.64 1.27 1zwdA9 LEU 13 HG -0.40 -0.19 -0.07 -0.04 1.64 0.94 1zwdA9 LEU 13 HD13 -0.20 0.01 -0.21 -0.04 0.93 0.48 1zwdA9 LEU 13 HD23 -1.40 -0.01 0.09 -0.04 0.89 -0.47 1zwdA9 ASN 14 H -0.09 0.09 0.03 -0.55 8.53 8.02 1zwdA9 ASN 14 HA -0.10 0.29 0.42 -0.75 4.76 4.62 1zwdA9 ASN 14 HB2 -0.06 0.16 -0.44 -0.04 2.88 2.49 1zwdA9 ASN 14 HB3 -0.04 -0.01 0.02 -0.04 2.79 2.71 1zwdA9 ASN 14 HD21 -0.10 0.35 0.18 -0.04 7.03 7.42 1zwdA9 ASN 14 HD22 -0.09 -0.08 0.09 -0.04 7.74 7.62 1zwdA9 SER 15 H -0.04 0.20 0.13 -0.55 8.46 8.20 1zwdA9 SER 15 HA -0.01 -0.04 0.43 -0.75 4.49 4.11 1zwdA9 SER 15 HB2 -0.02 0.06 0.17 -0.04 3.95 4.12 1zwdA9 SER 15 HB3 -0.01 0.05 0.11 -0.04 3.93 4.03 1zwdA9 MET 16 H 0.02 0.05 0.20 -0.55 8.47 8.19 1zwdA9 MET 16 HA 0.03 -0.01 0.45 -0.75 4.52 4.24 1zwdA9 MET 16 HB2 0.01 0.01 -0.14 -0.04 2.15 2.00 1zwdA9 MET 16 HB3 0.02 0.13 0.29 -0.04 2.03 2.42 1zwdA9 MET 16 HG2 0.02 0.05 0.02 -0.04 2.63 2.68 1zwdA9 MET 16 HG3 0.03 -0.08 0.14 -0.04 2.56 2.61 1zwdA9 MET 16 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11 1zwdA9 GLU 17 H 0.01 0.50 -0.73 -0.55 8.60 7.84 1zwdA9 GLU 17 HA 0.11 0.15 0.73 -0.75 4.29 4.52 1zwdA9 GLU 17 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 1zwdA9 GLU 17 HB3 -0.03 -0.12 0.22 -0.04 1.99 2.02 1zwdA9 GLU 17 HG2 0.08 0.03 -0.01 -0.04 2.34 2.40 1zwdA9 GLU 17 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 1zwdA9 ARG 18 H 0.09 -0.09 -0.53 -0.55 8.46 7.37 1zwdA9 ARG 18 HA 0.13 0.26 0.83 -0.75 4.34 4.80 1zwdA9 ARG 18 HB2 -0.02 0.25 -0.20 -0.04 1.90 1.89 1zwdA9 ARG 18 HB3 0.03 -0.25 0.11 -0.04 1.80 1.65 1zwdA9 ARG 18 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 1zwdA9 ARG 18 HG3 0.09 -0.01 -0.14 -0.04 1.67 1.57 1zwdA9 ARG 18 HD2 -0.08 0.07 -0.07 -0.04 3.22 3.10 1zwdA9 ARG 18 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.11 1zwdA9 VAL 19 H 0.08 0.02 0.12 -0.55 8.24 7.91 1zwdA9 VAL 19 HA 0.09 0.17 0.46 -0.75 4.13 4.10 1zwdA9 VAL 19 HB 0.05 0.05 0.12 -0.04 2.12 2.30 1zwdA9 VAL 19 HG13 0.04 -0.03 0.15 -0.04 0.97 1.08 1zwdA9 VAL 19 HG23 0.04 0.04 -0.06 -0.04 0.95 0.92 1zwdA9 GLU 20 H 0.10 0.03 -0.09 -0.55 8.60 8.10 1zwdA9 GLU 20 HA 0.05 0.15 0.54 -0.75 4.29 4.28 1zwdA9 GLU 20 HB2 0.08 0.29 0.23 -0.04 2.09 2.65 1zwdA9 GLU 20 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 1zwdA9 GLU 20 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 1zwdA9 GLU 20 HG3 0.03 0.02 0.03 -0.04 2.34 2.39 1zwdA9 TRP 21 H 0.27 -0.13 -0.66 -0.55 7.97 6.91 1zwdA9 TRP 21 HA 0.01 0.12 0.32 -0.75 4.62 4.32 1zwdA9 TRP 21 HB2 0.01 0.07 -0.32 -0.04 3.23 2.95 1zwdA9 TRP 21 HB3 0.01 -0.00 -0.03 -0.04 3.23 3.17 1zwdA9 TRP 21 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.15 1zwdA9 TRP 21 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.12 1zwdA9 TRP 21 HE3 0.01 -0.02 -0.04 -0.04 7.59 7.51 1zwdA9 TRP 21 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.36 1zwdA9 TRP 21 HZ3 0.02 -0.02 -0.04 -0.04 7.13 7.04 1zwdA9 TRP 21 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1zwdA9 LEU 22 H 0.40 0.63 -0.06 -0.55 8.37 8.79 1zwdA9 LEU 22 HA -0.33 0.05 0.29 -0.75 4.35 3.61 1zwdA9 LEU 22 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1zwdA9 LEU 22 HB3 0.31 0.02 0.11 -0.04 1.64 2.03 1zwdA9 LEU 22 HG 0.11 0.01 0.07 -0.04 1.64 1.79 1zwdA9 LEU 22 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1zwdA9 LEU 22 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 1zwdA9 ARG 23 H 0.01 0.08 -0.94 -0.55 8.46 7.06 1zwdA9 ARG 23 HA -0.03 0.02 0.39 -0.75 4.34 3.96 1zwdA9 ARG 23 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 1zwdA9 ARG 23 HB3 -0.01 -0.00 -0.04 -0.04 1.80 1.71 1zwdA9 ARG 23 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 1zwdA9 ARG 23 HG3 0.01 0.03 0.05 -0.04 1.67 1.73 1zwdA9 ARG 23 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 1zwdA9 ARG 23 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1zwdA9 LYS 24 H -0.14 0.48 -0.30 -0.55 8.42 7.91 1zwdA9 LYS 24 HA -0.08 0.01 0.62 -0.75 4.32 4.12 1zwdA9 LYS 24 HB2 -0.06 0.09 0.12 -0.04 1.87 1.97 1zwdA9 LYS 24 HB3 -0.17 0.04 0.13 -0.04 1.79 1.75 1zwdA9 LYS 24 HG2 -0.04 0.00 0.06 -0.04 1.46 1.44 1zwdA9 LYS 24 HG3 -0.05 -0.08 0.09 -0.04 1.46 1.38 1zwdA9 LYS 24 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 1zwdA9 LYS 24 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1zwdA9 LYS 24 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1zwdA9 LYS 24 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1zwdA9 LYS 25 H -0.21 0.38 -0.65 -0.55 8.42 7.39 1zwdA9 LYS 25 HA -0.27 0.18 0.75 -0.75 4.32 4.22 1zwdA9 LYS 25 HB2 -0.29 0.09 0.10 -0.04 1.87 1.74 1zwdA9 LYS 25 HB3 -0.34 -0.03 0.15 -0.04 1.79 1.53 1zwdA9 LYS 25 HG2 -0.80 0.17 -0.12 -0.04 1.46 0.67 1zwdA9 LYS 25 HG3 -1.22 -0.08 -0.09 -0.04 1.46 0.03 1zwdA9 LYS 25 HD2 -0.64 0.13 -0.32 -0.04 1.69 0.82 1zwdA9 LYS 25 HD3 -2.06 -0.04 -0.23 -0.04 1.68 -0.69 1zwdA9 LYS 25 HE2 -0.50 -0.02 -0.06 -0.04 2.99 2.37 1zwdA9 LYS 25 HE3 -0.72 -0.03 -0.03 -0.04 2.99 2.16 1zwdA9 LEU 26 H -0.07 0.03 -0.32 -0.55 8.37 7.46 1zwdA9 LEU 26 HA -0.01 0.13 0.67 -0.75 4.35 4.39 1zwdA9 LEU 26 HB2 -0.04 0.11 -0.20 -0.04 1.64 1.47 1zwdA9 LEU 26 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 1zwdA9 LEU 26 HG 0.03 -0.07 0.01 -0.04 1.64 1.57 1zwdA9 LEU 26 HD13 -0.01 0.02 0.09 -0.04 0.93 0.99 1zwdA9 LEU 26 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1zwdA9 GLN 27 H -0.00 0.25 0.14 -0.55 8.47 8.31 1zwdA9 GLN 27 HA 0.04 0.13 0.54 -0.75 4.36 4.31 1zwdA9 GLN 27 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 1zwdA9 GLN 27 HB3 -0.06 0.03 0.18 -0.04 2.02 2.13 1zwdA9 GLN 27 HG2 -0.02 -0.02 0.07 -0.04 2.40 2.39 1zwdA9 GLN 27 HG3 -0.04 0.03 0.06 -0.04 2.39 2.40 1zwdA9 GLN 27 HE21 -0.00 -0.11 -0.32 -0.04 6.97 6.49 1zwdA9 GLN 27 HE22 -0.05 0.02 -0.08 -0.04 7.69 7.54 1zwdA9 ASP 28 H 0.09 -0.07 -0.67 -0.55 8.40 7.21 1zwdA9 ASP 28 HA 0.15 0.22 0.78 -0.75 4.63 5.03 1zwdA9 ASP 28 HB2 -0.03 0.08 -0.01 -0.04 2.71 2.71 1zwdA9 ASP 28 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1zwdA9 VAL 29 H 0.04 0.02 -0.23 -0.55 8.24 7.52 1zwdA9 VAL 29 HA -0.26 0.36 0.67 -0.75 4.13 4.14 1zwdA9 VAL 29 HB -0.13 -0.04 -0.17 -0.04 2.12 1.74 1zwdA9 VAL 29 HG13 -0.07 0.03 -0.13 -0.04 0.97 0.75 1zwdA9 VAL 29 HG23 -0.07 -0.04 -0.11 -0.04 0.95 0.69 1zwdA9 HIS 30 H -0.06 0.14 0.11 -0.55 8.41 8.06 1zwdA9 HIS 30 HA -0.00 0.03 0.40 -0.75 4.63 4.30 1zwdA9 HIS 30 HB2 0.01 -0.03 0.11 -0.04 3.26 3.32 1zwdA9 HIS 30 HB3 -0.00 0.06 0.09 -0.04 3.20 3.31 1zwdA9 HIS 30 HD2 0.03 -0.05 -0.09 -0.04 6.97 6.81 1zwdA9 HIS 30 HE1 0.00 0.12 -0.63 -0.04 7.75 7.19 1zwdA9 ASN 31 H 0.17 0.16 0.14 -0.55 8.53 8.45 1zwdA9 ASN 31 HA 0.03 0.15 0.82 -0.75 4.76 5.00 1zwdA9 ASN 31 HB2 0.12 0.01 0.17 -0.04 2.88 3.14 1zwdA9 ASN 31 HB3 0.07 -0.01 0.18 -0.04 2.79 2.99 1zwdA9 ASN 31 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1zwdA9 ASN 31 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.65 1zwdA9 PHE 32 H -0.07 0.32 -0.52 -0.55 8.34 7.51 1zwdA9 PHE 32 HA -0.06 -0.03 0.41 -0.75 4.62 4.19 1zwdA9 PHE 32 HB2 -0.04 0.11 -0.16 -0.04 3.15 3.01 1zwdA9 PHE 32 HB3 -0.16 0.08 0.09 -0.04 3.06 3.02 1zwdA9 PHE 32 HD2 -0.04 0.09 0.03 -0.04 7.28 7.32 1zwdA9 PHE 32 HE2 -0.02 0.08 -0.17 -0.04 7.38 7.23 1zwdA9 PHE 32 HZ -0.01 -0.10 -0.08 -0.04 7.32 7.09 1zwdA9 VAL 33 H -0.25 0.14 -0.03 -0.55 8.24 7.55 1zwdA9 VAL 33 HA -0.15 0.24 0.75 -0.75 4.13 4.23 1zwdA9 VAL 33 HB -0.13 -0.02 0.13 -0.04 2.12 2.06 1zwdA9 VAL 33 HG13 -0.08 0.01 0.08 -0.04 0.97 0.93 1zwdA9 VAL 33 HG23 -0.10 -0.00 -0.12 -0.04 0.95 0.69 1zwdA9 ALA 34 H -0.76 0.19 -0.60 -0.55 8.40 6.68 1zwdA9 ALA 34 HA -0.21 0.20 0.71 -0.75 4.34 4.27 1zwdA9 ALA 34 HB3 -0.52 -0.00 -0.02 -0.04 1.41 0.83 1zwdA9 LEU 35 H -0.10 0.08 0.02 -0.55 8.37 7.82 1zwdA9 LEU 35 HA 0.19 0.29 0.69 -0.75 4.35 4.76 1zwdA9 LEU 35 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1zwdA9 LEU 35 HB3 0.07 0.02 0.05 -0.04 1.64 1.74 1zwdA9 LEU 35 HG 0.03 0.18 -0.23 -0.04 1.64 1.58 1zwdA9 LEU 35 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1zwdA9 LEU 35 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85