============================================================================= 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 -0.561 9.302 -13.774 -99.200 -91.000 HIS 11 0.900 -6.954 6.717 -0.338 -99.200 -91.000 TRP 20 1.040 -0.224 0.346 -0.051 -99.200 -91.000 TRP6 20 1.020 1.186 1.348 1.568 -99.200 -91.000 HIS 29 0.900 5.789 -1.348 9.348 -99.200 -91.000 PHE 31 1.000 3.406 -6.962 13.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zweA9 GLU 1 HA 0.01 -0.02 0.13 -0.75 4.29 3.66 1zweA9 GLU 1 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 1zweA9 GLU 1 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1zweA9 GLU 1 HG2 0.01 -0.14 -0.29 -0.04 2.34 1.88 1zweA9 GLU 1 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 1zweA9 ILE 2 H 0.01 0.12 -0.01 -0.55 8.25 7.82 1zweA9 ILE 2 HA 0.01 0.21 0.79 -0.75 4.18 4.44 1zweA9 ILE 2 HB 0.00 -0.01 0.19 -0.04 1.89 2.02 1zweA9 ILE 2 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 1zweA9 ILE 2 HG13 0.00 -0.06 -0.22 -0.04 1.21 0.89 1zweA9 ILE 2 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.96 1zweA9 ILE 2 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 1zweA9 GLN 3 H 0.03 0.33 -0.55 -0.55 8.47 7.74 1zweA9 GLN 3 HA 0.03 0.04 0.45 -0.75 4.36 4.13 1zweA9 GLN 3 HB2 0.01 0.06 -0.34 -0.04 2.15 1.85 1zweA9 GLN 3 HB3 0.01 -0.02 0.05 -0.04 2.02 2.03 1zweA9 GLN 3 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 1zweA9 GLN 3 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 1zweA9 GLN 3 HE21 0.03 0.04 -0.29 -0.04 6.97 6.70 1zweA9 GLN 3 HE22 0.01 -0.08 -0.26 -0.04 7.69 7.32 1zweA9 LEU 4 H 0.09 0.23 0.07 -0.55 8.37 8.20 1zweA9 LEU 4 HA 0.01 0.14 0.77 -0.75 4.35 4.52 1zweA9 LEU 4 HB2 0.21 -0.02 -0.06 -0.04 1.64 1.73 1zweA9 LEU 4 HB3 -0.01 0.05 -0.14 -0.04 1.64 1.50 1zweA9 LEU 4 HG 0.03 0.18 -0.10 -0.04 1.64 1.71 1zweA9 LEU 4 HD13 0.07 0.02 -0.06 -0.04 0.93 0.91 1zweA9 LEU 4 HD23 -0.05 -0.02 0.04 -0.04 0.89 0.82 1zweA9 MET 5 H -0.05 0.17 0.09 -0.55 8.47 8.14 1zweA9 MET 5 HA 0.02 0.05 0.54 -0.75 4.52 4.38 1zweA9 MET 5 HB2 -0.05 0.05 0.17 -0.04 2.15 2.28 1zweA9 MET 5 HB3 -0.03 -0.09 0.00 -0.04 2.03 1.87 1zweA9 MET 5 HG2 -0.00 0.02 -0.05 -0.04 2.63 2.56 1zweA9 MET 5 HG3 -0.01 0.02 0.02 -0.04 2.56 2.55 1zweA9 MET 5 HE3 0.01 -0.03 0.00 -0.04 2.10 2.04 1zweA9 HIS 6 H 0.10 0.18 0.10 -0.55 8.41 8.25 1zweA9 HIS 6 HA -0.01 0.22 0.79 -0.75 4.63 4.87 1zweA9 HIS 6 HB2 -0.02 -0.00 0.15 -0.04 3.26 3.35 1zweA9 HIS 6 HB3 -0.02 0.02 0.18 -0.04 3.20 3.33 1zweA9 HIS 6 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.90 1zweA9 HIS 6 HE1 -0.01 -0.02 -0.12 -0.04 7.75 7.57 1zweA9 ASN 7 H -0.02 0.15 -0.35 -0.55 8.53 7.75 1zweA9 ASN 7 HA -0.01 0.21 0.64 -0.75 4.76 4.83 1zweA9 ASN 7 HB2 0.00 0.14 -0.15 -0.04 2.88 2.83 1zweA9 ASN 7 HB3 -0.01 -0.15 0.10 -0.04 2.79 2.70 1zweA9 ASN 7 HD21 -0.00 -0.13 0.09 -0.04 7.03 6.94 1zweA9 ASN 7 HD22 -0.02 0.35 0.14 -0.04 7.74 8.16 1zweA9 LEU 8 H -0.02 0.06 0.07 -0.55 8.37 7.94 1zweA9 LEU 8 HA 0.00 -0.05 0.26 -0.75 4.35 3.81 1zweA9 LEU 8 HB2 -0.02 0.12 -0.26 -0.04 1.64 1.44 1zweA9 LEU 8 HB3 0.01 0.07 0.18 -0.04 1.64 1.86 1zweA9 LEU 8 HG 0.02 -0.08 0.07 -0.04 1.64 1.61 1zweA9 LEU 8 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.76 1zweA9 LEU 8 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 1zweA9 GLY 9 H -0.23 -0.03 -0.33 -0.55 8.43 7.30 1zweA9 GLY 9 HA2 -0.45 0.11 0.48 -0.51 4.01 3.64 1zweA9 GLY 9 HA3 -0.29 0.10 0.22 -0.51 4.01 3.53 1zweA9 LYS 10 H -0.27 0.13 0.03 -0.55 8.42 7.75 1zweA9 LYS 10 HA -0.59 0.22 0.81 -0.75 4.32 4.00 1zweA9 LYS 10 HB2 -0.24 0.03 0.02 -0.04 1.87 1.63 1zweA9 LYS 10 HB3 -0.24 0.06 -0.02 -0.04 1.79 1.56 1zweA9 LYS 10 HG2 -0.02 -0.11 0.12 -0.04 1.46 1.41 1zweA9 LYS 10 HG3 0.09 0.05 -0.02 -0.04 1.46 1.54 1zweA9 LYS 10 HD2 -0.06 0.06 -0.01 -0.04 1.69 1.63 1zweA9 LYS 10 HD3 -0.16 -0.04 -0.03 -0.04 1.68 1.40 1zweA9 LYS 10 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.98 1zweA9 LYS 10 HE3 -0.04 0.07 0.00 -0.04 2.99 2.98 1zweA9 HIS 11 H -0.35 0.19 0.08 -0.55 8.41 7.78 1zweA9 HIS 11 HA 0.01 0.06 0.37 -0.75 4.63 4.32 1zweA9 HIS 11 HB2 -0.05 0.10 0.31 -0.04 3.26 3.58 1zweA9 HIS 11 HB3 -0.01 0.07 0.14 -0.04 3.20 3.35 1zweA9 HIS 11 HD2 -0.07 0.00 -0.24 -0.04 6.97 6.62 1zweA9 HIS 11 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 1zweA9 LEU 12 H 0.11 0.17 0.19 -0.55 8.37 8.30 1zweA9 LEU 12 HA 0.07 -0.04 0.27 -0.75 4.35 3.89 1zweA9 LEU 12 HB2 0.34 0.35 -0.27 -0.04 1.64 2.02 1zweA9 LEU 12 HB3 0.21 -0.38 -0.06 -0.04 1.64 1.37 1zweA9 LEU 12 HG 0.00 -0.04 -0.10 -0.04 1.64 1.46 1zweA9 LEU 12 HD13 -0.49 0.09 -0.86 -0.04 0.93 -0.37 1zweA9 LEU 12 HD23 0.17 -0.00 -0.39 -0.04 0.89 0.63 1zweA9 ASN 13 H 0.10 -0.19 0.07 -0.55 8.53 7.97 1zweA9 ASN 13 HA 0.07 0.35 0.86 -0.75 4.76 5.28 1zweA9 ASN 13 HB2 0.04 0.05 0.07 -0.04 2.88 2.99 1zweA9 ASN 13 HB3 0.04 0.16 -0.01 -0.04 2.79 2.94 1zweA9 ASN 13 HD21 0.04 0.13 -0.16 -0.04 7.03 6.99 1zweA9 ASN 13 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1zweA9 SER 14 H 0.05 -0.10 0.18 -0.55 8.46 8.04 1zweA9 SER 14 HA 0.02 0.24 0.69 -0.75 4.49 4.69 1zweA9 SER 14 HB2 0.01 0.09 0.05 -0.04 3.95 4.05 1zweA9 SER 14 HB3 0.01 0.19 -0.02 -0.04 3.93 4.07 1zweA9 MET 15 H 0.02 0.18 0.21 -0.55 8.47 8.34 1zweA9 MET 15 HA 0.02 0.17 0.45 -0.75 4.52 4.40 1zweA9 MET 15 HB2 0.02 0.10 0.11 -0.04 2.15 2.34 1zweA9 MET 15 HB3 0.01 0.07 0.15 -0.04 2.03 2.22 1zweA9 MET 15 HG2 0.03 -0.30 0.17 -0.04 2.63 2.48 1zweA9 MET 15 HG3 0.02 0.07 -0.11 -0.04 2.56 2.50 1zweA9 MET 15 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 1zweA9 GLU 16 H 0.05 -0.20 -0.20 -0.55 8.60 7.71 1zweA9 GLU 16 HA 0.07 0.24 0.58 -0.75 4.29 4.42 1zweA9 GLU 16 HB2 0.06 -0.11 0.16 -0.04 2.09 2.17 1zweA9 GLU 16 HB3 0.11 0.01 -0.01 -0.04 1.99 2.06 1zweA9 GLU 16 HG2 0.05 0.08 0.08 -0.04 2.34 2.51 1zweA9 GLU 16 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 1zweA9 ARG 17 H 0.11 -0.15 -0.25 -0.55 8.46 7.63 1zweA9 ARG 17 HA 0.40 0.07 0.30 -0.75 4.34 4.36 1zweA9 ARG 17 HB2 0.03 0.03 -0.07 -0.04 1.90 1.85 1zweA9 ARG 17 HB3 -0.08 0.07 -0.11 -0.04 1.80 1.64 1zweA9 ARG 17 HG2 0.29 -0.34 -0.18 -0.04 1.67 1.40 1zweA9 ARG 17 HG3 0.12 0.36 -0.32 -0.04 1.67 1.79 1zweA9 ARG 17 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.02 1zweA9 ARG 17 HD3 0.70 0.16 -0.10 -0.04 3.22 3.94 1zweA9 VAL 18 H 0.02 0.56 -0.21 -0.55 8.24 8.05 1zweA9 VAL 18 HA -0.08 0.06 0.32 -0.75 4.13 3.68 1zweA9 VAL 18 HB -0.02 0.03 0.08 -0.04 2.12 2.17 1zweA9 VAL 18 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.86 1zweA9 VAL 18 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 1zweA9 GLU 19 H 0.05 0.20 -0.40 -0.55 8.60 7.90 1zweA9 GLU 19 HA 0.03 0.10 0.50 -0.75 4.29 4.17 1zweA9 GLU 19 HB2 0.07 0.06 0.15 -0.04 2.09 2.33 1zweA9 GLU 19 HB3 0.07 0.03 -0.01 -0.04 1.99 2.04 1zweA9 GLU 19 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 1zweA9 GLU 19 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1zweA9 TRP 20 H 0.21 0.34 -0.14 -0.55 7.97 7.84 1zweA9 TRP 20 HA -0.01 0.12 0.38 -0.75 4.62 4.35 1zweA9 TRP 20 HB2 -0.01 -0.05 -0.20 -0.04 3.23 2.93 1zweA9 TRP 20 HB3 -0.01 0.02 0.07 -0.04 3.23 3.27 1zweA9 TRP 20 HD1 -0.02 -0.18 -0.20 -0.04 7.22 6.78 1zweA9 TRP 20 HE1 -0.04 0.04 -0.10 -0.04 10.20 10.05 1zweA9 TRP 20 HE3 -0.03 -0.04 -0.07 -0.04 7.59 7.41 1zweA9 TRP 20 HZ2 -0.07 -0.04 -0.02 -0.04 7.44 7.27 1zweA9 TRP 20 HZ3 -0.04 -0.02 -0.04 -0.04 7.13 6.99 1zweA9 TRP 20 HH2 -0.06 -0.01 -0.03 -0.04 7.19 7.05 1zweA9 LEU 21 H -0.26 1.01 -0.01 -0.55 8.37 8.56 1zweA9 LEU 21 HA -0.84 -0.00 0.42 -0.75 4.35 3.17 1zweA9 LEU 21 HB2 -0.37 0.16 0.04 -0.04 1.64 1.43 1zweA9 LEU 21 HB3 -0.39 -0.06 0.09 -0.04 1.64 1.23 1zweA9 LEU 21 HG -0.53 0.01 -0.01 -0.04 1.64 1.07 1zweA9 LEU 21 HD13 -1.33 -0.01 -0.02 -0.04 0.93 -0.47 1zweA9 LEU 21 HD23 -1.19 -0.05 -0.05 -0.04 0.89 -0.44 1zweA9 ARG 22 H -0.05 0.23 -0.89 -0.55 8.46 7.20 1zweA9 ARG 22 HA -0.06 0.01 0.51 -0.75 4.34 4.05 1zweA9 ARG 22 HB2 -0.01 0.18 0.25 -0.04 1.90 2.27 1zweA9 ARG 22 HB3 0.02 0.08 0.13 -0.04 1.80 1.98 1zweA9 ARG 22 HG2 -0.00 0.02 -0.06 -0.04 1.67 1.59 1zweA9 ARG 22 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 1zweA9 ARG 22 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1zweA9 ARG 22 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1zweA9 LYS 23 H 0.06 0.41 -0.06 -0.55 8.42 8.27 1zweA9 LYS 23 HA 0.04 0.09 0.43 -0.75 4.32 4.12 1zweA9 LYS 23 HB2 0.12 0.10 0.16 -0.04 1.87 2.21 1zweA9 LYS 23 HB3 0.11 -0.01 0.01 -0.04 1.79 1.87 1zweA9 LYS 23 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 1zweA9 LYS 23 HG3 0.05 -0.00 0.06 -0.04 1.46 1.53 1zweA9 LYS 23 HD2 0.06 0.04 0.02 -0.04 1.69 1.76 1zweA9 LYS 23 HD3 0.05 -0.01 0.01 -0.04 1.68 1.68 1zweA9 LYS 23 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1zweA9 LYS 23 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1zweA9 LYS 24 H -0.04 0.10 -0.50 -0.55 8.42 7.42 1zweA9 LYS 24 HA 0.07 0.16 0.81 -0.75 4.32 4.61 1zweA9 LYS 24 HB2 0.33 0.07 0.00 -0.04 1.87 2.23 1zweA9 LYS 24 HB3 -0.52 -0.08 0.14 -0.04 1.79 1.28 1zweA9 LYS 24 HG2 -0.17 -0.02 -0.11 -0.04 1.46 1.12 1zweA9 LYS 24 HG3 0.20 0.01 -0.02 -0.04 1.46 1.61 1zweA9 LYS 24 HD2 -0.66 0.00 -0.05 -0.04 1.69 0.94 1zweA9 LYS 24 HD3 -0.71 -0.04 -0.05 -0.04 1.68 0.85 1zweA9 LYS 24 HE2 -0.20 0.00 -0.05 -0.04 2.99 2.70 1zweA9 LYS 24 HE3 -0.32 -0.01 -0.04 -0.04 2.99 2.57 1zweA9 LEU 25 H -0.27 0.33 0.20 -0.55 8.37 8.08 1zweA9 LEU 25 HA -0.14 0.07 0.73 -0.75 4.35 4.26 1zweA9 LEU 25 HB2 -0.37 -0.07 0.14 -0.04 1.64 1.30 1zweA9 LEU 25 HB3 -0.22 0.11 0.15 -0.04 1.64 1.64 1zweA9 LEU 25 HG -0.06 0.03 0.06 -0.04 1.64 1.63 1zweA9 LEU 25 HD13 -0.28 -0.01 0.04 -0.04 0.93 0.64 1zweA9 LEU 25 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.64 1zweA9 GLN 26 H -0.08 0.46 0.20 -0.55 8.47 8.50 1zweA9 GLN 26 HA 0.00 0.11 0.65 -0.75 4.36 4.36 1zweA9 GLN 26 HB2 -0.04 0.01 0.29 -0.04 2.15 2.38 1zweA9 GLN 26 HB3 -0.01 -0.02 0.23 -0.04 2.02 2.17 1zweA9 GLN 26 HG2 -0.03 -0.03 0.05 -0.04 2.40 2.35 1zweA9 GLN 26 HG3 -0.04 0.00 -0.04 -0.04 2.39 2.28 1zweA9 GLN 26 HE21 -0.11 -0.05 -0.12 -0.04 6.97 6.64 1zweA9 GLN 26 HE22 -0.16 -0.07 -0.12 -0.04 7.69 7.30 1zweA9 ASP 27 H 0.02 -0.08 -0.71 -0.55 8.40 7.09 1zweA9 ASP 27 HA 0.03 0.18 0.86 -0.75 4.63 4.94 1zweA9 ASP 27 HB2 0.04 -0.04 -0.10 -0.04 2.71 2.57 1zweA9 ASP 27 HB3 0.04 0.00 -0.01 -0.04 2.70 2.69 1zweA9 VAL 28 H 0.08 0.17 -0.03 -0.55 8.24 7.92 1zweA9 VAL 28 HA 0.04 0.19 0.78 -0.75 4.13 4.39 1zweA9 VAL 28 HB 0.06 0.00 0.03 -0.04 2.12 2.17 1zweA9 VAL 28 HG13 0.15 0.02 -0.01 -0.04 0.97 1.09 1zweA9 VAL 28 HG23 0.03 -0.01 0.06 -0.04 0.95 0.98 1zweA9 HIS 29 H 0.18 0.09 -0.04 -0.55 8.41 8.08 1zweA9 HIS 29 HA 0.05 0.03 0.54 -0.75 4.63 4.50 1zweA9 HIS 29 HB2 -0.00 0.11 0.48 -0.04 3.26 3.82 1zweA9 HIS 29 HB3 0.05 -0.07 0.21 -0.04 3.20 3.35 1zweA9 HIS 29 HD2 0.12 -0.04 -0.02 -0.04 6.97 6.98 1zweA9 HIS 29 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.71 1zweA9 ASN 30 H -0.03 0.26 0.15 -0.55 8.53 8.35 1zweA9 ASN 30 HA 0.05 0.10 0.54 -0.75 4.76 4.70 1zweA9 ASN 30 HB2 -0.03 -0.00 0.19 -0.04 2.88 2.99 1zweA9 ASN 30 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.80 1zweA9 ASN 30 HD21 -0.00 0.23 -0.01 -0.04 7.03 7.20 1zweA9 ASN 30 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 1zweA9 PHE 31 H 0.20 0.40 -0.02 -0.55 8.34 8.36 1zweA9 PHE 31 HA -0.00 0.16 0.64 -0.75 4.62 4.67 1zweA9 PHE 31 HB2 0.06 0.06 0.01 -0.04 3.15 3.25 1zweA9 PHE 31 HB3 0.02 -0.09 0.08 -0.04 3.06 3.02 1zweA9 PHE 31 HD2 0.05 -0.06 -0.11 -0.04 7.28 7.12 1zweA9 PHE 31 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1zweA9 PHE 31 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1zweA9 VAL 32 H 0.18 0.11 0.08 -0.55 8.24 8.06 1zweA9 VAL 32 HA 0.08 0.02 0.26 -0.75 4.13 3.74 1zweA9 VAL 32 HB 0.03 -0.01 -0.05 -0.04 2.12 2.05 1zweA9 VAL 32 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 1zweA9 VAL 32 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 1zweA9 ALA 33 H 0.26 0.01 -0.21 -0.55 8.40 7.92 1zweA9 ALA 33 HA 0.07 0.09 0.54 -0.75 4.34 4.28 1zweA9 ALA 33 HB3 0.29 0.00 0.02 -0.04 1.41 1.69 1zweA9 LEU 34 H 0.03 0.16 0.12 -0.55 8.37 8.13 1zweA9 LEU 34 HA 0.03 0.17 0.50 -0.75 4.35 4.29 1zweA9 LEU 34 HB2 0.02 0.05 -0.34 -0.04 1.64 1.33 1zweA9 LEU 34 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 1zweA9 LEU 34 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 1zweA9 LEU 34 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1zweA9 LEU 34 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83