============================================================================= 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 0.415 4.613 -13.878 -99.200 -91.000 HIS 11 0.900 -7.477 5.742 -5.639 -99.200 -91.000 TRP 20 1.040 -0.231 1.084 -0.068 -99.200 -91.000 TRP6 20 1.020 0.024 0.794 2.298 -99.200 -91.000 HIS 29 0.900 16.530 -6.684 0.111 -99.200 -91.000 PHE 31 1.000 16.880 -13.371 4.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zweA5 GLU 1 HA 0.00 -0.09 0.18 -0.75 4.29 3.63 1zweA5 GLU 1 HB2 0.01 -0.04 0.04 -0.04 2.09 2.05 1zweA5 GLU 1 HB3 0.00 0.02 -0.13 -0.04 1.99 1.85 1zweA5 GLU 1 HG2 0.00 -0.05 0.08 -0.04 2.34 2.33 1zweA5 GLU 1 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1zweA5 ILE 2 H -0.00 0.06 0.06 -0.55 8.25 7.82 1zweA5 ILE 2 HA -0.01 0.02 0.45 -0.75 4.18 3.88 1zweA5 ILE 2 HB -0.01 -0.00 0.13 -0.04 1.89 1.97 1zweA5 ILE 2 HG12 -0.00 -0.03 0.10 -0.04 1.49 1.51 1zweA5 ILE 2 HG13 -0.00 0.01 0.04 -0.04 1.21 1.21 1zweA5 ILE 2 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 1zweA5 ILE 2 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1zweA5 GLN 3 H -0.01 0.13 0.20 -0.55 8.47 8.24 1zweA5 GLN 3 HA -0.03 0.00 0.29 -0.75 4.36 3.88 1zweA5 GLN 3 HB2 -0.02 -0.08 -0.20 -0.04 2.15 1.81 1zweA5 GLN 3 HB3 -0.02 0.10 0.14 -0.04 2.02 2.20 1zweA5 GLN 3 HG2 -0.04 0.02 0.09 -0.04 2.40 2.43 1zweA5 GLN 3 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 1zweA5 GLN 3 HE21 -0.02 0.02 0.15 -0.04 6.97 7.07 1zweA5 GLN 3 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.63 1zweA5 LEU 4 H -0.00 0.43 -0.36 -0.55 8.37 7.89 1zweA5 LEU 4 HA 0.00 0.03 0.56 -0.75 4.35 4.19 1zweA5 LEU 4 HB2 -0.00 0.13 -0.39 -0.04 1.64 1.34 1zweA5 LEU 4 HB3 0.00 0.00 -0.11 -0.04 1.64 1.50 1zweA5 LEU 4 HG 0.00 -0.11 0.01 -0.04 1.64 1.50 1zweA5 LEU 4 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1zweA5 LEU 4 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.71 1zweA5 MET 5 H 0.02 0.23 -0.16 -0.55 8.47 8.01 1zweA5 MET 5 HA 0.05 0.18 0.67 -0.75 4.52 4.67 1zweA5 MET 5 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 1zweA5 MET 5 HB3 0.02 0.12 -0.09 -0.04 2.03 2.04 1zweA5 MET 5 HG2 0.01 -0.05 -0.16 -0.04 2.63 2.39 1zweA5 MET 5 HG3 0.04 0.02 -0.03 -0.04 2.56 2.55 1zweA5 MET 5 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1zweA5 HIS 6 H 0.07 0.18 -0.06 -0.55 8.41 8.05 1zweA5 HIS 6 HA 0.02 0.01 0.30 -0.75 4.63 4.21 1zweA5 HIS 6 HB2 0.02 -0.01 -0.18 -0.04 3.26 3.06 1zweA5 HIS 6 HB3 0.03 0.12 0.19 -0.04 3.20 3.49 1zweA5 HIS 6 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 1zweA5 HIS 6 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 1zweA5 ASN 7 H -0.01 0.05 -0.11 -0.55 8.53 7.92 1zweA5 ASN 7 HA 0.03 0.02 0.30 -0.75 4.76 4.35 1zweA5 ASN 7 HB2 0.00 -0.01 -0.07 -0.04 2.88 2.76 1zweA5 ASN 7 HB3 0.09 0.14 0.18 -0.04 2.79 3.16 1zweA5 ASN 7 HD21 0.16 -0.05 0.15 -0.04 7.03 7.25 1zweA5 ASN 7 HD22 0.17 0.55 0.16 -0.04 7.74 8.58 1zweA5 LEU 8 H 0.13 0.22 0.30 -0.55 8.37 8.47 1zweA5 LEU 8 HA 0.14 -0.04 0.34 -0.75 4.35 4.04 1zweA5 LEU 8 HB2 0.08 0.16 -0.47 -0.04 1.64 1.36 1zweA5 LEU 8 HB3 0.05 -0.04 0.20 -0.04 1.64 1.81 1zweA5 LEU 8 HG 0.10 -0.05 0.13 -0.04 1.64 1.78 1zweA5 LEU 8 HD13 0.07 0.02 0.03 -0.04 0.93 1.01 1zweA5 LEU 8 HD23 0.07 -0.01 0.06 -0.04 0.89 0.97 1zweA5 GLY 9 H 0.17 0.07 -0.25 -0.55 8.43 7.87 1zweA5 GLY 9 HA2 0.34 0.06 0.42 -0.51 4.01 4.32 1zweA5 GLY 9 HA3 0.10 0.08 0.21 -0.51 4.01 3.90 1zweA5 LYS 10 H 0.07 0.08 0.02 -0.55 8.42 8.04 1zweA5 LYS 10 HA -0.06 0.08 0.51 -0.75 4.32 4.09 1zweA5 LYS 10 HB2 -0.09 0.02 0.09 -0.04 1.87 1.86 1zweA5 LYS 10 HB3 -0.27 -0.00 0.03 -0.04 1.79 1.51 1zweA5 LYS 10 HG2 -1.12 -0.00 -0.03 -0.04 1.46 0.27 1zweA5 LYS 10 HG3 -0.27 -0.01 0.08 -0.04 1.46 1.23 1zweA5 LYS 10 HD2 -0.10 0.02 0.01 -0.04 1.69 1.58 1zweA5 LYS 10 HD3 -0.09 0.00 0.01 -0.04 1.68 1.56 1zweA5 LYS 10 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.73 1zweA5 LYS 10 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1zweA5 HIS 11 H -0.23 0.10 0.11 -0.55 8.41 7.84 1zweA5 HIS 11 HA -0.02 -0.01 0.40 -0.75 4.63 4.24 1zweA5 HIS 11 HB2 0.02 0.12 0.30 -0.04 3.26 3.67 1zweA5 HIS 11 HB3 0.00 -0.00 0.02 -0.04 3.20 3.18 1zweA5 HIS 11 HD2 0.00 0.03 0.00 -0.04 6.97 6.95 1zweA5 HIS 11 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1zweA5 LEU 12 H -0.04 0.16 0.13 -0.55 8.37 8.08 1zweA5 LEU 12 HA -0.03 0.08 0.82 -0.75 4.35 4.46 1zweA5 LEU 12 HB2 -0.27 0.03 0.04 -0.04 1.64 1.39 1zweA5 LEU 12 HB3 -0.23 -0.00 -0.06 -0.04 1.64 1.30 1zweA5 LEU 12 HG -0.69 -0.01 -0.06 -0.04 1.64 0.84 1zweA5 LEU 12 HD13 0.03 -0.00 -0.43 -0.04 0.93 0.49 1zweA5 LEU 12 HD23 -0.96 0.08 -0.13 -0.04 0.89 -0.16 1zweA5 ASN 13 H -0.03 -0.17 0.08 -0.55 8.53 7.86 1zweA5 ASN 13 HA -0.03 0.23 0.64 -0.75 4.76 4.85 1zweA5 ASN 13 HB2 -0.01 0.04 0.02 -0.04 2.88 2.89 1zweA5 ASN 13 HB3 -0.01 0.18 -0.00 -0.04 2.79 2.91 1zweA5 ASN 13 HD21 0.02 0.14 -0.50 -0.04 7.03 6.66 1zweA5 ASN 13 HD22 0.04 0.09 -0.11 -0.04 7.74 7.72 1zweA5 SER 14 H 0.00 -0.12 0.15 -0.55 8.46 7.95 1zweA5 SER 14 HA -0.00 0.20 0.53 -0.75 4.49 4.46 1zweA5 SER 14 HB2 -0.00 -0.06 -0.10 -0.04 3.95 3.75 1zweA5 SER 14 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 1zweA5 MET 15 H 0.01 0.18 0.19 -0.55 8.47 8.31 1zweA5 MET 15 HA 0.03 0.18 0.51 -0.75 4.52 4.49 1zweA5 MET 15 HB2 0.02 0.02 0.16 -0.04 2.15 2.31 1zweA5 MET 15 HB3 0.03 0.02 0.07 -0.04 2.03 2.11 1zweA5 MET 15 HG2 0.02 0.05 0.04 -0.04 2.63 2.69 1zweA5 MET 15 HG3 0.02 0.02 0.11 -0.04 2.56 2.68 1zweA5 MET 15 HE3 0.02 0.01 0.04 -0.04 2.10 2.13 1zweA5 GLU 16 H 0.04 -0.12 -0.00 -0.55 8.60 7.98 1zweA5 GLU 16 HA 0.09 0.23 0.64 -0.75 4.29 4.50 1zweA5 GLU 16 HB2 0.07 -0.07 0.15 -0.04 2.09 2.19 1zweA5 GLU 16 HB3 0.08 0.10 0.02 -0.04 1.99 2.16 1zweA5 GLU 16 HG2 0.13 -0.00 0.13 -0.04 2.34 2.55 1zweA5 GLU 16 HG3 0.10 0.01 0.07 -0.04 2.34 2.49 1zweA5 ARG 17 H 0.03 -0.22 -0.10 -0.55 8.46 7.62 1zweA5 ARG 17 HA 0.09 0.17 0.42 -0.75 4.34 4.27 1zweA5 ARG 17 HB2 -0.20 0.13 0.00 -0.04 1.90 1.79 1zweA5 ARG 17 HB3 -0.09 -0.37 0.04 -0.04 1.80 1.34 1zweA5 ARG 17 HG2 -0.05 0.13 -0.50 -0.04 1.67 1.20 1zweA5 ARG 17 HG3 -0.00 0.08 -0.24 -0.04 1.67 1.46 1zweA5 ARG 17 HD2 -0.00 0.02 -0.42 -0.04 3.22 2.78 1zweA5 ARG 17 HD3 -0.11 -0.00 -0.12 -0.04 3.22 2.95 1zweA5 VAL 18 H 0.06 0.22 -0.51 -0.55 8.24 7.46 1zweA5 VAL 18 HA 0.06 0.09 0.38 -0.75 4.13 3.90 1zweA5 VAL 18 HB 0.03 0.13 0.13 -0.04 2.12 2.37 1zweA5 VAL 18 HG13 0.05 -0.05 0.03 -0.04 0.97 0.96 1zweA5 VAL 18 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 1zweA5 GLU 19 H 0.10 0.23 -0.19 -0.55 8.60 8.19 1zweA5 GLU 19 HA 0.07 0.08 0.49 -0.75 4.29 4.18 1zweA5 GLU 19 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 1zweA5 GLU 19 HB3 0.09 0.09 0.10 -0.04 1.99 2.23 1zweA5 GLU 19 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 1zweA5 GLU 19 HG3 0.04 -0.04 0.09 -0.04 2.34 2.39 1zweA5 TRP 20 H 0.27 0.22 -0.29 -0.55 7.97 7.62 1zweA5 TRP 20 HA 0.01 0.11 0.39 -0.75 4.62 4.38 1zweA5 TRP 20 HB2 0.01 0.14 0.03 -0.04 3.23 3.38 1zweA5 TRP 20 HB3 0.01 -0.02 0.14 -0.04 3.23 3.32 1zweA5 TRP 20 HD1 0.00 -0.03 -0.14 -0.04 7.22 7.01 1zweA5 TRP 20 HE1 -0.02 0.11 0.01 -0.04 10.20 10.26 1zweA5 TRP 20 HE3 0.00 0.05 -0.86 -0.04 7.59 6.75 1zweA5 TRP 20 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 1zweA5 TRP 20 HZ3 -0.00 -0.00 -0.06 -0.04 7.13 7.03 1zweA5 TRP 20 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.12 1zweA5 LEU 21 H 0.39 0.65 -0.17 -0.55 8.37 8.69 1zweA5 LEU 21 HA 0.56 0.05 0.47 -0.75 4.35 4.68 1zweA5 LEU 21 HB2 0.13 0.19 0.12 -0.04 1.64 2.05 1zweA5 LEU 21 HB3 0.13 -0.04 0.12 -0.04 1.64 1.82 1zweA5 LEU 21 HG -0.04 -0.04 -0.01 -0.04 1.64 1.51 1zweA5 LEU 21 HD13 0.10 0.00 -0.02 -0.04 0.93 0.98 1zweA5 LEU 21 HD23 -0.19 -0.09 -0.03 -0.04 0.89 0.54 1zweA5 ARG 22 H 0.14 0.14 -0.75 -0.55 8.46 7.43 1zweA5 ARG 22 HA 0.05 0.15 0.88 -0.75 4.34 4.66 1zweA5 ARG 22 HB2 0.03 -0.06 0.06 -0.04 1.90 1.89 1zweA5 ARG 22 HB3 0.05 0.17 0.04 -0.04 1.80 2.02 1zweA5 ARG 22 HG2 0.05 -0.06 -0.03 -0.04 1.67 1.58 1zweA5 ARG 22 HG3 0.05 0.07 0.27 -0.04 1.67 2.01 1zweA5 ARG 22 HD2 0.02 -0.04 -0.42 -0.04 3.22 2.74 1zweA5 ARG 22 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 1zweA5 LYS 23 H 0.03 0.66 0.15 -0.55 8.42 8.70 1zweA5 LYS 23 HA -0.01 0.04 0.41 -0.75 4.32 4.00 1zweA5 LYS 23 HB2 -0.03 0.25 0.21 -0.04 1.87 2.26 1zweA5 LYS 23 HB3 -0.09 0.02 -0.02 -0.04 1.79 1.66 1zweA5 LYS 23 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.39 1zweA5 LYS 23 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.40 1zweA5 LYS 23 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1zweA5 LYS 23 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.63 1zweA5 LYS 23 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1zweA5 LYS 23 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1zweA5 LYS 24 H -0.08 0.39 -0.06 -0.55 8.42 8.11 1zweA5 LYS 24 HA -0.20 0.03 0.35 -0.75 4.32 3.74 1zweA5 LYS 24 HB2 -0.08 0.23 0.17 -0.04 1.87 2.15 1zweA5 LYS 24 HB3 -0.02 -0.02 -0.08 -0.04 1.79 1.63 1zweA5 LYS 24 HG2 -0.50 -0.04 0.02 -0.04 1.46 0.90 1zweA5 LYS 24 HG3 -0.34 -0.03 0.09 -0.04 1.46 1.13 1zweA5 LYS 24 HD2 -0.68 -0.06 0.08 -0.04 1.69 1.00 1zweA5 LYS 24 HD3 -1.84 0.14 0.08 -0.04 1.68 0.02 1zweA5 LYS 24 HE2 -1.87 -0.01 0.02 -0.04 2.99 1.09 1zweA5 LYS 24 HE3 -1.02 -0.04 0.01 -0.04 2.99 1.90 1zweA5 LEU 25 H -0.00 0.10 -0.61 -0.55 8.37 7.31 1zweA5 LEU 25 HA -0.01 0.18 0.86 -0.75 4.35 4.64 1zweA5 LEU 25 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 1zweA5 LEU 25 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 1zweA5 LEU 25 HG 0.01 0.10 -0.02 -0.04 1.64 1.68 1zweA5 LEU 25 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1zweA5 LEU 25 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1zweA5 GLN 26 H -0.01 0.34 0.00 -0.55 8.47 8.25 1zweA5 GLN 26 HA -0.03 0.04 0.87 -0.75 4.36 4.49 1zweA5 GLN 26 HB2 -0.02 0.19 0.17 -0.04 2.15 2.45 1zweA5 GLN 26 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 1zweA5 GLN 26 HG2 -0.10 0.02 0.08 -0.04 2.40 2.35 1zweA5 GLN 26 HG3 -0.12 -0.14 0.16 -0.04 2.39 2.25 1zweA5 GLN 26 HE21 -0.02 0.14 -0.14 -0.04 6.97 6.91 1zweA5 GLN 26 HE22 -0.02 -0.00 -0.08 -0.04 7.69 7.55 1zweA5 ASP 27 H -0.02 0.32 -0.17 -0.55 8.40 7.99 1zweA5 ASP 27 HA 0.02 0.07 0.50 -0.75 4.63 4.47 1zweA5 ASP 27 HB2 -0.04 0.19 0.11 -0.04 2.71 2.93 1zweA5 ASP 27 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.64 1zweA5 VAL 28 H 0.01 0.10 -0.17 -0.55 8.24 7.63 1zweA5 VAL 28 HA 0.03 0.10 0.37 -0.75 4.13 3.88 1zweA5 VAL 28 HB 0.01 -0.00 0.04 -0.04 2.12 2.12 1zweA5 VAL 28 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1zweA5 VAL 28 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 1zweA5 HIS 29 H 0.05 0.00 -0.69 -0.55 8.41 7.23 1zweA5 HIS 29 HA 0.04 0.00 0.23 -0.75 4.63 4.15 1zweA5 HIS 29 HB2 0.01 0.09 -0.35 -0.04 3.26 2.97 1zweA5 HIS 29 HB3 0.01 0.06 0.20 -0.04 3.20 3.42 1zweA5 HIS 29 HD2 0.02 0.04 0.01 -0.04 6.97 7.00 1zweA5 HIS 29 HE1 0.05 -0.19 0.20 -0.04 7.75 7.77 1zweA5 ASN 30 H 0.01 0.08 -0.02 -0.55 8.53 8.06 1zweA5 ASN 30 HA 0.05 0.13 0.35 -0.75 4.76 4.54 1zweA5 ASN 30 HB2 0.05 0.01 0.04 -0.04 2.88 2.94 1zweA5 ASN 30 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1zweA5 ASN 30 HD21 0.01 0.06 0.11 -0.04 7.03 7.16 1zweA5 ASN 30 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1zweA5 PHE 31 H 0.08 0.04 -0.19 -0.55 8.34 7.72 1zweA5 PHE 31 HA 0.02 0.16 0.74 -0.75 4.62 4.79 1zweA5 PHE 31 HB2 -0.03 -0.02 0.01 -0.04 3.15 3.07 1zweA5 PHE 31 HB3 -0.07 -0.02 0.15 -0.04 3.06 3.08 1zweA5 PHE 31 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 1zweA5 PHE 31 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.26 1zweA5 PHE 31 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1zweA5 VAL 32 H -0.17 0.25 -0.02 -0.55 8.24 7.75 1zweA5 VAL 32 HA 0.29 0.09 0.55 -0.75 4.13 4.31 1zweA5 VAL 32 HB -0.10 -0.05 0.17 -0.04 2.12 2.11 1zweA5 VAL 32 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 1zweA5 VAL 32 HG23 0.04 0.03 -0.02 -0.04 0.95 0.97 1zweA5 ALA 33 H 0.26 0.24 0.19 -0.55 8.40 8.54 1zweA5 ALA 33 HA -0.03 0.10 0.63 -0.75 4.34 4.29 1zweA5 ALA 33 HB3 0.29 -0.00 0.03 -0.04 1.41 1.69 1zweA5 LEU 34 H 0.03 0.21 0.05 -0.55 8.37 8.12 1zweA5 LEU 34 HA 0.02 0.21 0.56 -0.75 4.35 4.39 1zweA5 LEU 34 HB2 -0.00 -0.00 0.04 -0.04 1.64 1.63 1zweA5 LEU 34 HB3 -0.02 0.09 -0.20 -0.04 1.64 1.48 1zweA5 LEU 34 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 1zweA5 LEU 34 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1zweA5 LEU 34 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77