============================================================================= 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 1.812 14.543 -4.654 -99.200 -91.000 HIS 11 0.900 0.157 7.073 -5.160 -99.200 -91.000 TRP 20 1.040 -0.456 -0.477 0.103 -99.200 -91.000 TRP6 20 1.020 0.806 0.245 1.977 -99.200 -91.000 HIS 29 0.900 5.584 -9.691 9.622 -99.200 -91.000 PHE 31 1.000 11.579 -2.122 16.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zweA3 GLU 1 HA 0.01 -0.09 0.22 -0.75 4.29 3.68 1zweA3 GLU 1 HB2 0.00 0.00 0.08 -0.04 2.09 2.14 1zweA3 GLU 1 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 1zweA3 GLU 1 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 1zweA3 GLU 1 HG3 0.02 -0.30 0.06 -0.04 2.34 2.09 1zweA3 ILE 2 H 0.03 0.07 0.05 -0.55 8.25 7.86 1zweA3 ILE 2 HA 0.12 0.27 0.74 -0.75 4.18 4.55 1zweA3 ILE 2 HB 0.03 0.03 -0.07 -0.04 1.89 1.83 1zweA3 ILE 2 HG12 -0.02 -0.02 0.06 -0.04 1.49 1.46 1zweA3 ILE 2 HG13 0.00 -0.04 0.15 -0.04 1.21 1.29 1zweA3 ILE 2 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1zweA3 ILE 2 HD13 0.03 0.03 0.03 -0.04 0.88 0.93 1zweA3 GLN 3 H 0.06 0.18 -0.22 -0.55 8.47 7.95 1zweA3 GLN 3 HA 0.15 0.16 0.81 -0.75 4.36 4.73 1zweA3 GLN 3 HB2 0.03 -0.00 0.14 -0.04 2.15 2.27 1zweA3 GLN 3 HB3 0.04 0.03 0.02 -0.04 2.02 2.06 1zweA3 GLN 3 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 1zweA3 GLN 3 HG3 0.05 0.09 -0.21 -0.04 2.39 2.28 1zweA3 GLN 3 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 1zweA3 GLN 3 HE22 0.01 0.02 0.01 -0.04 7.69 7.70 1zweA3 LEU 4 H 0.22 0.23 -0.03 -0.55 8.37 8.24 1zweA3 LEU 4 HA -0.12 0.03 0.35 -0.75 4.35 3.85 1zweA3 LEU 4 HB2 -0.06 0.15 0.29 -0.04 1.64 1.98 1zweA3 LEU 4 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.56 1zweA3 LEU 4 HG 0.02 -0.12 -0.30 -0.04 1.64 1.21 1zweA3 LEU 4 HD13 -0.00 0.03 -0.09 -0.04 0.93 0.83 1zweA3 LEU 4 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 1zweA3 MET 5 H -0.11 0.62 -0.04 -0.55 8.47 8.39 1zweA3 MET 5 HA -0.20 0.03 0.54 -0.75 4.52 4.13 1zweA3 MET 5 HB2 -0.06 0.06 0.15 -0.04 2.15 2.27 1zweA3 MET 5 HB3 -0.06 0.02 0.10 -0.04 2.03 2.04 1zweA3 MET 5 HG2 -0.09 -0.04 -0.08 -0.04 2.63 2.38 1zweA3 MET 5 HG3 -0.05 0.02 0.04 -0.04 2.56 2.52 1zweA3 MET 5 HE3 -0.05 -0.00 -0.04 -0.04 2.10 1.97 1zweA3 HIS 6 H -0.55 0.29 -0.09 -0.55 8.41 7.52 1zweA3 HIS 6 HA -0.03 0.34 0.70 -0.75 4.63 4.89 1zweA3 HIS 6 HB2 -0.02 0.02 0.16 -0.04 3.26 3.37 1zweA3 HIS 6 HB3 -0.01 -0.04 -0.21 -0.04 3.20 2.90 1zweA3 HIS 6 HD2 -0.04 -0.13 -0.10 -0.04 6.97 6.65 1zweA3 HIS 6 HE1 0.01 -0.09 0.04 -0.04 7.75 7.67 1zweA3 ASN 7 H -0.04 0.18 -0.12 -0.55 8.53 8.00 1zweA3 ASN 7 HA -0.04 0.04 0.28 -0.75 4.76 4.29 1zweA3 ASN 7 HB2 -0.02 -0.00 -0.27 -0.04 2.88 2.55 1zweA3 ASN 7 HB3 -0.04 0.14 0.11 -0.04 2.79 2.97 1zweA3 ASN 7 HD21 -0.12 -0.00 -0.58 -0.04 7.03 6.29 1zweA3 ASN 7 HD22 -0.08 0.01 -0.06 -0.04 7.74 7.57 1zweA3 LEU 8 H 0.03 0.07 -0.74 -0.55 8.37 7.18 1zweA3 LEU 8 HA 0.01 0.05 0.34 -0.75 4.35 3.99 1zweA3 LEU 8 HB2 -0.07 0.16 -0.15 -0.04 1.64 1.53 1zweA3 LEU 8 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 1zweA3 LEU 8 HG -0.06 0.01 -0.03 -0.04 1.64 1.51 1zweA3 LEU 8 HD13 -0.05 0.00 0.03 -0.04 0.93 0.88 1zweA3 LEU 8 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.62 1zweA3 GLY 9 H -0.12 0.54 0.21 -0.55 8.43 8.51 1zweA3 GLY 9 HA2 -0.28 0.11 0.60 -0.51 4.01 3.94 1zweA3 GLY 9 HA3 -0.24 0.01 0.41 -0.51 4.01 3.68 1zweA3 LYS 10 H -0.70 0.45 -0.45 -0.55 8.42 7.16 1zweA3 LYS 10 HA -0.22 0.14 0.65 -0.75 4.32 4.13 1zweA3 LYS 10 HB2 -0.13 -0.04 0.17 -0.04 1.87 1.83 1zweA3 LYS 10 HB3 -0.11 0.06 0.01 -0.04 1.79 1.72 1zweA3 LYS 10 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.32 1zweA3 LYS 10 HG3 -0.34 -0.02 -0.02 -0.04 1.46 1.04 1zweA3 LYS 10 HD2 -0.10 -0.04 0.08 -0.04 1.69 1.59 1zweA3 LYS 10 HD3 -0.19 0.06 0.09 -0.04 1.68 1.60 1zweA3 LYS 10 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1zweA3 LYS 10 HE3 -0.15 -0.03 0.05 -0.04 2.99 2.81 1zweA3 HIS 11 H -0.41 0.33 -0.60 -0.55 8.41 7.18 1zweA3 HIS 11 HA -0.04 0.02 0.44 -0.75 4.63 4.29 1zweA3 HIS 11 HB2 -0.05 -0.06 -0.10 -0.04 3.26 3.02 1zweA3 HIS 11 HB3 -0.05 0.08 0.11 -0.04 3.20 3.30 1zweA3 HIS 11 HD2 -0.07 0.08 -0.13 -0.04 6.97 6.80 1zweA3 HIS 11 HE1 -0.08 0.02 0.06 -0.04 7.75 7.71 1zweA3 LEU 12 H 0.04 0.19 0.10 -0.55 8.37 8.16 1zweA3 LEU 12 HA 0.05 0.06 0.47 -0.75 4.35 4.18 1zweA3 LEU 12 HB2 -0.08 0.04 -0.40 -0.04 1.64 1.16 1zweA3 LEU 12 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.50 1zweA3 LEU 12 HG 0.17 0.05 0.19 -0.04 1.64 2.01 1zweA3 LEU 12 HD13 -0.31 -0.06 0.22 -0.04 0.93 0.74 1zweA3 LEU 12 HD23 -0.49 -0.02 0.04 -0.04 0.89 0.38 1zweA3 ASN 13 H 0.12 0.39 0.11 -0.55 8.53 8.61 1zweA3 ASN 13 HA 0.06 0.18 0.39 -0.75 4.76 4.64 1zweA3 ASN 13 HB2 0.04 -0.08 0.16 -0.04 2.88 2.96 1zweA3 ASN 13 HB3 0.04 0.26 0.04 -0.04 2.79 3.09 1zweA3 ASN 13 HD21 0.04 0.09 -0.34 -0.04 7.03 6.77 1zweA3 ASN 13 HD22 0.04 0.06 -0.10 -0.04 7.74 7.69 1zweA3 SER 14 H 0.05 0.22 0.11 -0.55 8.46 8.29 1zweA3 SER 14 HA 0.05 0.10 0.34 -0.75 4.49 4.23 1zweA3 SER 14 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 1zweA3 SER 14 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 1zweA3 MET 15 H 0.04 0.10 -0.15 -0.55 8.47 7.91 1zweA3 MET 15 HA 0.03 0.11 0.52 -0.75 4.52 4.44 1zweA3 MET 15 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 1zweA3 MET 15 HB3 0.03 0.01 0.02 -0.04 2.03 2.05 1zweA3 MET 15 HG2 0.03 0.01 -0.07 -0.04 2.63 2.56 1zweA3 MET 15 HG3 0.02 0.01 0.10 -0.04 2.56 2.65 1zweA3 MET 15 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1zweA3 GLU 16 H 0.07 0.02 -0.38 -0.55 8.60 7.77 1zweA3 GLU 16 HA 0.11 0.13 0.65 -0.75 4.29 4.43 1zweA3 GLU 16 HB2 0.06 0.00 0.01 -0.04 2.09 2.12 1zweA3 GLU 16 HB3 0.10 -0.24 0.24 -0.04 1.99 2.04 1zweA3 GLU 16 HG2 0.09 0.02 0.06 -0.04 2.34 2.48 1zweA3 GLU 16 HG3 0.04 0.03 -0.01 -0.04 2.34 2.35 1zweA3 ARG 17 H 0.12 0.21 -0.69 -0.55 8.46 7.56 1zweA3 ARG 17 HA 0.38 0.10 0.67 -0.75 4.34 4.74 1zweA3 ARG 17 HB2 0.09 0.13 0.09 -0.04 1.90 2.17 1zweA3 ARG 17 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 1zweA3 ARG 17 HG2 0.33 0.10 -0.26 -0.04 1.67 1.79 1zweA3 ARG 17 HG3 0.16 -0.10 -0.29 -0.04 1.67 1.40 1zweA3 ARG 17 HD2 0.12 -0.05 0.05 -0.04 3.22 3.30 1zweA3 ARG 17 HD3 0.79 0.04 0.05 -0.04 3.22 4.07 1zweA3 VAL 18 H 0.03 0.48 0.20 -0.55 8.24 8.41 1zweA3 VAL 18 HA -0.06 0.10 0.39 -0.75 4.13 3.81 1zweA3 VAL 18 HB -0.00 0.06 0.20 -0.04 2.12 2.34 1zweA3 VAL 18 HG13 0.02 -0.03 0.17 -0.04 0.97 1.09 1zweA3 VAL 18 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 1zweA3 GLU 19 H 0.06 0.06 -0.22 -0.55 8.60 7.94 1zweA3 GLU 19 HA 0.02 0.19 0.69 -0.75 4.29 4.43 1zweA3 GLU 19 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1zweA3 GLU 19 HB3 0.08 0.00 0.04 -0.04 1.99 2.07 1zweA3 GLU 19 HG2 0.04 0.01 -0.01 -0.04 2.34 2.33 1zweA3 GLU 19 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.32 1zweA3 TRP 20 H 0.21 -0.08 -0.33 -0.55 7.97 7.22 1zweA3 TRP 20 HA 0.01 0.04 0.38 -0.75 4.62 4.29 1zweA3 TRP 20 HB2 0.03 0.03 0.01 -0.04 3.23 3.26 1zweA3 TRP 20 HB3 0.02 -0.11 -0.45 -0.04 3.23 2.65 1zweA3 TRP 20 HD1 0.02 0.13 0.34 -0.04 7.22 7.66 1zweA3 TRP 20 HE1 0.02 -0.01 0.02 -0.04 10.20 10.18 1zweA3 TRP 20 HE3 0.02 -0.10 -0.08 -0.04 7.59 7.38 1zweA3 TRP 20 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1zweA3 TRP 20 HZ3 0.02 -0.11 0.03 -0.04 7.13 7.03 1zweA3 TRP 20 HH2 0.01 0.02 -0.01 -0.04 7.19 7.18 1zweA3 LEU 21 H -0.31 0.79 -0.07 -0.55 8.37 8.23 1zweA3 LEU 21 HA -1.01 0.03 0.23 -0.75 4.35 2.84 1zweA3 LEU 21 HB2 -0.35 0.12 0.01 -0.04 1.64 1.37 1zweA3 LEU 21 HB3 -0.37 0.02 -0.10 -0.04 1.64 1.14 1zweA3 LEU 21 HG -0.43 -0.02 -0.05 -0.04 1.64 1.10 1zweA3 LEU 21 HD13 -1.23 -0.00 -0.04 -0.04 0.93 -0.38 1zweA3 LEU 21 HD23 -1.02 -0.08 0.00 -0.04 0.89 -0.25 1zweA3 ARG 22 H -0.10 0.04 -0.72 -0.55 8.46 7.13 1zweA3 ARG 22 HA -0.08 0.00 0.32 -0.75 4.34 3.83 1zweA3 ARG 22 HB2 -0.02 0.04 0.32 -0.04 1.90 2.19 1zweA3 ARG 22 HB3 -0.00 -0.02 0.04 -0.04 1.80 1.78 1zweA3 ARG 22 HG2 -0.05 -0.00 0.09 -0.04 1.67 1.67 1zweA3 ARG 22 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.62 1zweA3 ARG 22 HD2 -0.03 0.04 0.04 -0.04 3.22 3.23 1zweA3 ARG 22 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.15 1zweA3 LYS 23 H 0.05 0.38 -0.37 -0.55 8.42 7.93 1zweA3 LYS 23 HA 0.04 0.07 0.65 -0.75 4.32 4.32 1zweA3 LYS 23 HB2 0.15 0.14 0.24 -0.04 1.87 2.36 1zweA3 LYS 23 HB3 0.11 -0.15 0.19 -0.04 1.79 1.90 1zweA3 LYS 23 HG2 0.06 -0.03 0.05 -0.04 1.46 1.49 1zweA3 LYS 23 HG3 0.04 0.02 -0.01 -0.04 1.46 1.48 1zweA3 LYS 23 HD2 0.10 0.10 0.03 -0.04 1.69 1.88 1zweA3 LYS 23 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.64 1zweA3 LYS 23 HE2 0.03 -0.03 -0.17 -0.04 2.99 2.78 1zweA3 LYS 23 HE3 0.04 0.13 0.06 -0.04 2.99 3.19 1zweA3 LYS 24 H 0.27 0.17 0.16 -0.55 8.42 8.47 1zweA3 LYS 24 HA 0.44 0.02 0.33 -0.75 4.32 4.36 1zweA3 LYS 24 HB2 -0.22 0.12 -0.18 -0.04 1.87 1.55 1zweA3 LYS 24 HB3 -0.04 0.10 0.05 -0.04 1.79 1.85 1zweA3 LYS 24 HG2 0.04 -0.05 0.14 -0.04 1.46 1.55 1zweA3 LYS 24 HG3 0.37 -0.03 0.08 -0.04 1.46 1.84 1zweA3 LYS 24 HD2 -1.43 -0.05 -0.04 -0.04 1.69 0.14 1zweA3 LYS 24 HD3 -0.50 0.09 0.00 -0.04 1.68 1.23 1zweA3 LYS 24 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1zweA3 LYS 24 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 1zweA3 LEU 25 H 0.10 0.03 -0.36 -0.55 8.37 7.60 1zweA3 LEU 25 HA 0.06 0.02 0.27 -0.75 4.35 3.93 1zweA3 LEU 25 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 1zweA3 LEU 25 HB3 0.07 -0.04 -0.11 -0.04 1.64 1.51 1zweA3 LEU 25 HG 0.05 0.10 0.24 -0.04 1.64 1.99 1zweA3 LEU 25 HD13 0.01 -0.01 0.05 -0.04 0.93 0.95 1zweA3 LEU 25 HD23 0.06 -0.03 -0.15 -0.04 0.89 0.73 1zweA3 GLN 26 H 0.04 0.29 -0.23 -0.55 8.47 8.03 1zweA3 GLN 26 HA 0.01 0.22 0.34 -0.75 4.36 4.18 1zweA3 GLN 26 HB2 0.03 -0.05 -0.07 -0.04 2.15 2.02 1zweA3 GLN 26 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 1zweA3 GLN 26 HG2 0.03 0.05 0.19 -0.04 2.40 2.63 1zweA3 GLN 26 HG3 0.03 0.01 0.08 -0.04 2.39 2.46 1zweA3 GLN 26 HE21 0.05 0.02 0.02 -0.04 6.97 7.02 1zweA3 GLN 26 HE22 0.07 0.02 0.05 -0.04 7.69 7.78 1zweA3 ASP 27 H 0.03 0.29 -0.75 -0.55 8.40 7.43 1zweA3 ASP 27 HA 0.03 0.12 0.28 -0.75 4.63 4.32 1zweA3 ASP 27 HB2 -0.03 -0.06 0.10 -0.04 2.71 2.68 1zweA3 ASP 27 HB3 -0.05 0.10 -0.09 -0.04 2.70 2.62 1zweA3 VAL 28 H 0.04 0.34 -0.51 -0.55 8.24 7.56 1zweA3 VAL 28 HA 0.05 -0.02 0.22 -0.75 4.13 3.63 1zweA3 VAL 28 HB -0.04 0.13 0.01 -0.04 2.12 2.18 1zweA3 VAL 28 HG13 -0.18 -0.02 0.04 -0.04 0.97 0.77 1zweA3 VAL 28 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.72 1zweA3 HIS 29 H 0.15 0.62 -0.22 -0.55 8.41 8.42 1zweA3 HIS 29 HA 0.02 0.07 0.42 -0.75 4.63 4.39 1zweA3 HIS 29 HB2 -0.00 0.20 0.09 -0.04 3.26 3.51 1zweA3 HIS 29 HB3 0.01 -0.07 -0.03 -0.04 3.20 3.07 1zweA3 HIS 29 HD2 -0.02 0.06 -0.01 -0.04 6.97 6.96 1zweA3 HIS 29 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 1zweA3 ASN 30 H 0.13 0.10 -0.32 -0.55 8.53 7.89 1zweA3 ASN 30 HA 0.07 0.16 0.81 -0.75 4.76 5.04 1zweA3 ASN 30 HB2 0.08 0.00 -0.01 -0.04 2.88 2.92 1zweA3 ASN 30 HB3 0.08 -0.01 0.17 -0.04 2.79 2.99 1zweA3 ASN 30 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1zweA3 ASN 30 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1zweA3 PHE 31 H 0.10 0.34 -0.15 -0.55 8.34 8.08 1zweA3 PHE 31 HA -0.00 0.05 0.65 -0.75 4.62 4.56 1zweA3 PHE 31 HB2 -0.00 0.04 -0.28 -0.04 3.15 2.87 1zweA3 PHE 31 HB3 -0.02 0.06 0.08 -0.04 3.06 3.15 1zweA3 PHE 31 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.23 1zweA3 PHE 31 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 1zweA3 PHE 31 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 1zweA3 VAL 32 H -0.39 0.18 -0.06 -0.55 8.24 7.42 1zweA3 VAL 32 HA -0.06 0.22 0.78 -0.75 4.13 4.32 1zweA3 VAL 32 HB -0.10 -0.02 0.15 -0.04 2.12 2.10 1zweA3 VAL 32 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.86 1zweA3 VAL 32 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.71 1zweA3 ALA 33 H -0.16 0.24 -0.12 -0.55 8.40 7.81 1zweA3 ALA 33 HA -0.20 0.08 0.69 -0.75 4.34 4.16 1zweA3 ALA 33 HB3 -0.07 0.02 0.09 -0.04 1.41 1.40 1zweA3 LEU 34 H -0.07 0.23 0.05 -0.55 8.37 8.02 1zweA3 LEU 34 HA -0.01 0.22 0.63 -0.75 4.35 4.44 1zweA3 LEU 34 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.58 1zweA3 LEU 34 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 1zweA3 LEU 34 HG -0.02 -0.04 -0.72 -0.04 1.64 0.82 1zweA3 LEU 34 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1zweA3 LEU 34 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85