============================================================================= 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 -8.134 7.481 -9.890 -99.200 -91.000 HIS 11 0.900 -4.808 0.876 5.008 -99.200 -91.000 TRP 20 1.040 1.508 0.644 0.575 -99.200 -91.000 TRP6 20 1.020 0.181 -0.019 2.439 -99.200 -91.000 HIS 29 0.900 12.952 -3.009 7.842 -99.200 -91.000 PHE 31 1.000 19.558 5.235 15.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zweA8 GLU 1 HA 0.01 -0.03 0.19 -0.75 4.29 3.70 1zweA8 GLU 1 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 1zweA8 GLU 1 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.90 1zweA8 GLU 1 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1zweA8 GLU 1 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1zweA8 ILE 2 H 0.01 0.10 0.09 -0.55 8.25 7.90 1zweA8 ILE 2 HA 0.00 0.09 0.65 -0.75 4.18 4.17 1zweA8 ILE 2 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 1zweA8 ILE 2 HG12 0.01 0.03 -0.24 -0.04 1.49 1.25 1zweA8 ILE 2 HG13 0.00 -0.02 0.06 -0.04 1.21 1.22 1zweA8 ILE 2 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 1zweA8 ILE 2 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.82 1zweA8 GLN 3 H -0.00 0.14 0.13 -0.55 8.47 8.19 1zweA8 GLN 3 HA -0.02 0.15 0.72 -0.75 4.36 4.45 1zweA8 GLN 3 HB2 -0.01 0.05 0.08 -0.04 2.15 2.22 1zweA8 GLN 3 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.06 1zweA8 GLN 3 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 1zweA8 GLN 3 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.30 1zweA8 GLN 3 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 1zweA8 GLN 3 HE22 -0.05 -0.05 -0.15 -0.04 7.69 7.40 1zweA8 LEU 4 H -0.07 0.29 0.12 -0.55 8.37 8.16 1zweA8 LEU 4 HA -0.06 0.15 0.83 -0.75 4.35 4.52 1zweA8 LEU 4 HB2 0.04 0.03 -0.20 -0.04 1.64 1.46 1zweA8 LEU 4 HB3 0.09 -0.02 0.03 -0.04 1.64 1.70 1zweA8 LEU 4 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1zweA8 LEU 4 HD13 0.06 0.00 -0.06 -0.04 0.93 0.88 1zweA8 LEU 4 HD23 0.09 -0.01 -0.31 -0.04 0.89 0.62 1zweA8 MET 5 H -0.10 0.20 0.02 -0.55 8.47 8.05 1zweA8 MET 5 HA -0.24 0.15 0.58 -0.75 4.52 4.25 1zweA8 MET 5 HB2 -0.07 0.00 0.18 -0.04 2.15 2.23 1zweA8 MET 5 HB3 -0.07 0.00 0.10 -0.04 2.03 2.02 1zweA8 MET 5 HG2 -0.09 -0.03 -0.13 -0.04 2.63 2.34 1zweA8 MET 5 HG3 -0.06 0.02 -0.00 -0.04 2.56 2.49 1zweA8 MET 5 HE3 -0.10 0.02 -0.10 -0.04 2.10 1.88 1zweA8 HIS 6 H -0.83 0.45 -0.01 -0.55 8.41 7.47 1zweA8 HIS 6 HA -0.03 0.11 0.76 -0.75 4.63 4.71 1zweA8 HIS 6 HB2 -0.03 -0.02 0.10 -0.04 3.26 3.28 1zweA8 HIS 6 HB3 -0.03 -0.01 -0.00 -0.04 3.20 3.12 1zweA8 HIS 6 HD2 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1zweA8 HIS 6 HE1 -0.01 -0.00 0.07 -0.04 7.75 7.76 1zweA8 ASN 7 H -0.00 0.31 -0.05 -0.55 8.53 8.23 1zweA8 ASN 7 HA 0.02 0.17 0.66 -0.75 4.76 4.86 1zweA8 ASN 7 HB2 -0.01 0.00 0.15 -0.04 2.88 2.98 1zweA8 ASN 7 HB3 -0.00 0.05 -0.13 -0.04 2.79 2.67 1zweA8 ASN 7 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 1zweA8 ASN 7 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.62 1zweA8 LEU 8 H -0.02 0.17 0.01 -0.55 8.37 7.99 1zweA8 LEU 8 HA -0.05 0.18 0.80 -0.75 4.35 4.53 1zweA8 LEU 8 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 1zweA8 LEU 8 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.50 1zweA8 LEU 8 HG -0.04 0.21 -0.06 -0.04 1.64 1.72 1zweA8 LEU 8 HD13 -0.03 -0.06 -0.15 -0.04 0.93 0.65 1zweA8 LEU 8 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 1zweA8 GLY 9 H -0.10 0.22 0.06 -0.55 8.43 8.06 1zweA8 GLY 9 HA2 -0.21 0.08 0.59 -0.51 4.01 3.96 1zweA8 GLY 9 HA3 -0.19 0.07 0.39 -0.51 4.01 3.76 1zweA8 LYS 10 H -0.19 0.40 -0.05 -0.55 8.42 8.03 1zweA8 LYS 10 HA -0.35 0.19 0.70 -0.75 4.32 4.10 1zweA8 LYS 10 HB2 -0.10 -0.05 -0.04 -0.04 1.87 1.64 1zweA8 LYS 10 HB3 -0.08 0.06 0.15 -0.04 1.79 1.88 1zweA8 LYS 10 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1zweA8 LYS 10 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.38 1zweA8 LYS 10 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1zweA8 LYS 10 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1zweA8 LYS 10 HE2 -0.00 0.09 0.12 -0.04 2.99 3.16 1zweA8 LYS 10 HE3 0.05 0.00 0.05 -0.04 2.99 3.05 1zweA8 HIS 11 H -0.67 0.22 -0.47 -0.55 8.41 6.95 1zweA8 HIS 11 HA -1.00 -0.00 0.21 -0.75 4.63 3.08 1zweA8 HIS 11 HB2 -0.07 0.21 0.07 -0.04 3.26 3.43 1zweA8 HIS 11 HB3 -0.00 -0.03 0.11 -0.04 3.20 3.23 1zweA8 HIS 11 HD2 -0.02 0.08 -0.22 -0.04 6.97 6.76 1zweA8 HIS 11 HE1 0.09 0.00 -0.01 -0.04 7.75 7.78 1zweA8 LEU 12 H -0.30 -0.09 -0.44 -0.55 8.37 6.99 1zweA8 LEU 12 HA -0.13 0.01 0.18 -0.75 4.35 3.65 1zweA8 LEU 12 HB2 -0.03 0.25 -0.08 -0.04 1.64 1.74 1zweA8 LEU 12 HB3 -0.04 -0.31 -0.08 -0.04 1.64 1.16 1zweA8 LEU 12 HG -0.09 0.12 -0.26 -0.04 1.64 1.37 1zweA8 LEU 12 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.56 1zweA8 LEU 12 HD23 -0.86 -0.00 -0.32 -0.04 0.89 -0.34 1zweA8 ASN 13 H -0.01 -0.17 0.07 -0.55 8.53 7.88 1zweA8 ASN 13 HA 0.01 0.34 0.87 -0.75 4.76 5.22 1zweA8 ASN 13 HB2 -0.00 -0.24 0.17 -0.04 2.88 2.77 1zweA8 ASN 13 HB3 0.01 0.07 0.03 -0.04 2.79 2.86 1zweA8 ASN 13 HD21 -0.03 -0.11 -0.08 -0.04 7.03 6.76 1zweA8 ASN 13 HD22 -0.02 0.07 -0.13 -0.04 7.74 7.62 1zweA8 SER 14 H 0.02 -0.10 0.16 -0.55 8.46 7.99 1zweA8 SER 14 HA 0.04 0.30 0.75 -0.75 4.49 4.82 1zweA8 SER 14 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 1zweA8 SER 14 HB3 0.02 0.19 -0.05 -0.04 3.93 4.05 1zweA8 MET 15 H 0.02 0.20 0.21 -0.55 8.47 8.36 1zweA8 MET 15 HA 0.03 0.17 0.51 -0.75 4.52 4.47 1zweA8 MET 15 HB2 0.01 0.02 0.19 -0.04 2.15 2.33 1zweA8 MET 15 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 1zweA8 MET 15 HG2 0.01 0.05 0.03 -0.04 2.63 2.68 1zweA8 MET 15 HG3 0.02 0.01 0.13 -0.04 2.56 2.68 1zweA8 MET 15 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1zweA8 GLU 16 H 0.02 -0.07 -0.05 -0.55 8.60 7.96 1zweA8 GLU 16 HA 0.05 0.22 0.59 -0.75 4.29 4.39 1zweA8 GLU 16 HB2 0.00 0.10 0.06 -0.04 2.09 2.21 1zweA8 GLU 16 HB3 -0.00 0.08 0.08 -0.04 1.99 2.11 1zweA8 GLU 16 HG2 0.01 -0.23 0.07 -0.04 2.34 2.15 1zweA8 GLU 16 HG3 -0.04 0.12 0.01 -0.04 2.34 2.40 1zweA8 ARG 17 H 0.07 -0.06 -0.36 -0.55 8.46 7.55 1zweA8 ARG 17 HA 0.28 0.13 0.54 -0.75 4.34 4.54 1zweA8 ARG 17 HB2 0.24 0.20 0.02 -0.04 1.90 2.32 1zweA8 ARG 17 HB3 0.08 -0.18 -0.07 -0.04 1.80 1.58 1zweA8 ARG 17 HG2 0.07 -0.03 -0.56 -0.04 1.67 1.11 1zweA8 ARG 17 HG3 0.11 0.05 -0.04 -0.04 1.67 1.74 1zweA8 ARG 17 HD2 0.09 -0.04 -0.08 -0.04 3.22 3.15 1zweA8 ARG 17 HD3 0.17 -0.01 -0.12 -0.04 3.22 3.22 1zweA8 VAL 18 H 0.10 0.43 -0.10 -0.55 8.24 8.12 1zweA8 VAL 18 HA 0.07 0.10 0.38 -0.75 4.13 3.92 1zweA8 VAL 18 HB 0.05 0.05 0.12 -0.04 2.12 2.30 1zweA8 VAL 18 HG13 0.04 -0.03 0.06 -0.04 0.97 1.01 1zweA8 VAL 18 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1zweA8 GLU 19 H 0.09 0.18 -0.37 -0.55 8.60 7.95 1zweA8 GLU 19 HA 0.04 0.10 0.46 -0.75 4.29 4.13 1zweA8 GLU 19 HB2 0.06 0.13 0.15 -0.04 2.09 2.39 1zweA8 GLU 19 HB3 0.09 0.03 -0.01 -0.04 1.99 2.06 1zweA8 GLU 19 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1zweA8 GLU 19 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 1zweA8 TRP 20 H 0.25 0.21 -0.37 -0.55 7.97 7.51 1zweA8 TRP 20 HA 0.01 -0.00 0.40 -0.75 4.62 4.27 1zweA8 TRP 20 HB2 0.01 0.03 0.12 -0.04 3.23 3.35 1zweA8 TRP 20 HB3 0.02 0.12 0.18 -0.04 3.23 3.51 1zweA8 TRP 20 HD1 0.01 -0.00 0.04 -0.04 7.22 7.22 1zweA8 TRP 20 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.16 1zweA8 TRP 20 HE3 0.05 0.12 -0.06 -0.04 7.59 7.65 1zweA8 TRP 20 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.44 1zweA8 TRP 20 HZ3 0.08 0.05 -0.03 -0.04 7.13 7.19 1zweA8 TRP 20 HH2 0.21 0.02 -0.03 -0.04 7.19 7.35 1zweA8 LEU 21 H 0.13 0.62 -0.23 -0.55 8.37 8.35 1zweA8 LEU 21 HA -0.78 -0.00 0.39 -0.75 4.35 3.20 1zweA8 LEU 21 HB2 -0.01 0.07 0.11 -0.04 1.64 1.77 1zweA8 LEU 21 HB3 -0.14 0.00 -0.03 -0.04 1.64 1.44 1zweA8 LEU 21 HG -0.06 -0.03 -0.02 -0.04 1.64 1.50 1zweA8 LEU 21 HD13 -0.95 -0.01 -0.06 -0.04 0.93 -0.13 1zweA8 LEU 21 HD23 0.48 0.02 -0.04 -0.04 0.89 1.31 1zweA8 ARG 22 H -0.08 0.21 -0.50 -0.55 8.46 7.54 1zweA8 ARG 22 HA -0.10 0.03 0.42 -0.75 4.34 3.94 1zweA8 ARG 22 HB2 -0.03 0.12 0.20 -0.04 1.90 2.15 1zweA8 ARG 22 HB3 -0.04 -0.05 0.00 -0.04 1.80 1.68 1zweA8 ARG 22 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1zweA8 ARG 22 HG3 -0.03 0.09 0.05 -0.04 1.67 1.74 1zweA8 ARG 22 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1zweA8 ARG 22 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1zweA8 LYS 23 H -0.11 0.28 -0.18 -0.55 8.42 7.85 1zweA8 LYS 23 HA -0.06 0.06 0.46 -0.75 4.32 4.03 1zweA8 LYS 23 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1zweA8 LYS 23 HB3 -0.04 0.01 0.18 -0.04 1.79 1.90 1zweA8 LYS 23 HG2 0.01 -0.06 -0.14 -0.04 1.46 1.23 1zweA8 LYS 23 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.34 1zweA8 LYS 23 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 1zweA8 LYS 23 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 1zweA8 LYS 23 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1zweA8 LYS 23 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1zweA8 LYS 24 H -0.44 0.64 0.12 -0.55 8.42 8.19 1zweA8 LYS 24 HA -0.20 -0.10 0.35 -0.75 4.32 3.62 1zweA8 LYS 24 HB2 -1.44 0.04 0.10 -0.04 1.87 0.53 1zweA8 LYS 24 HB3 -1.21 0.03 -0.00 -0.04 1.79 0.57 1zweA8 LYS 24 HG2 -0.39 -0.01 -0.01 -0.04 1.46 1.01 1zweA8 LYS 24 HG3 -0.22 -0.09 0.08 -0.04 1.46 1.19 1zweA8 LYS 24 HD2 0.13 0.02 0.03 -0.04 1.69 1.83 1zweA8 LYS 24 HD3 0.46 -0.01 0.01 -0.04 1.68 2.10 1zweA8 LYS 24 HE2 0.12 0.02 0.03 -0.04 2.99 3.12 1zweA8 LYS 24 HE3 -0.01 -0.14 0.09 -0.04 2.99 2.90 1zweA8 LEU 25 H -0.12 0.05 0.11 -0.55 8.37 7.86 1zweA8 LEU 25 HA -0.08 -0.02 0.39 -0.75 4.35 3.89 1zweA8 LEU 25 HB2 -0.22 -0.02 -0.25 -0.04 1.64 1.11 1zweA8 LEU 25 HB3 -0.18 0.17 0.25 -0.04 1.64 1.84 1zweA8 LEU 25 HG -0.08 -0.06 0.08 -0.04 1.64 1.53 1zweA8 LEU 25 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 1zweA8 LEU 25 HD23 -0.15 -0.00 -0.07 -0.04 0.89 0.63 1zweA8 GLN 26 H -0.13 0.67 -0.66 -0.55 8.47 7.80 1zweA8 GLN 26 HA -0.31 0.05 0.53 -0.75 4.36 3.88 1zweA8 GLN 26 HB2 -0.13 0.10 0.08 -0.04 2.15 2.16 1zweA8 GLN 26 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 1zweA8 GLN 26 HG2 -0.20 -0.05 0.08 -0.04 2.40 2.19 1zweA8 GLN 26 HG3 -0.17 -0.03 0.03 -0.04 2.39 2.18 1zweA8 GLN 26 HE21 0.15 0.01 0.13 -0.04 6.97 7.22 1zweA8 GLN 26 HE22 0.04 -0.05 0.05 -0.04 7.69 7.69 1zweA8 ASP 27 H 0.05 -0.07 -0.63 -0.55 8.40 7.20 1zweA8 ASP 27 HA 0.04 0.16 0.65 -0.75 4.63 4.72 1zweA8 ASP 27 HB2 0.02 -0.15 0.07 -0.04 2.71 2.61 1zweA8 ASP 27 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 1zweA8 VAL 28 H 0.07 0.08 -0.07 -0.55 8.24 7.77 1zweA8 VAL 28 HA -0.10 0.16 0.83 -0.75 4.13 4.27 1zweA8 VAL 28 HB -0.03 0.01 0.10 -0.04 2.12 2.16 1zweA8 VAL 28 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1zweA8 VAL 28 HG23 0.01 -0.01 0.08 -0.04 0.95 1.00 1zweA8 HIS 29 H -0.47 0.21 -0.08 -0.55 8.41 7.52 1zweA8 HIS 29 HA -0.00 0.16 0.78 -0.75 4.63 4.82 1zweA8 HIS 29 HB2 -0.01 -0.04 0.20 -0.04 3.26 3.37 1zweA8 HIS 29 HB3 -0.02 0.19 0.01 -0.04 3.20 3.34 1zweA8 HIS 29 HD2 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1zweA8 HIS 29 HE1 -0.02 0.23 -0.10 -0.04 7.75 7.81 1zweA8 ASN 30 H -0.11 0.20 -0.00 -0.55 8.53 8.07 1zweA8 ASN 30 HA 0.02 0.12 0.47 -0.75 4.76 4.61 1zweA8 ASN 30 HB2 -0.23 -0.02 -0.39 -0.04 2.88 2.20 1zweA8 ASN 30 HB3 -0.08 0.02 -0.18 -0.04 2.79 2.51 1zweA8 ASN 30 HD21 0.07 0.18 0.06 -0.04 7.03 7.29 1zweA8 ASN 30 HD22 0.05 -0.04 0.06 -0.04 7.74 7.76 1zweA8 PHE 31 H 0.14 0.17 0.06 -0.55 8.34 8.17 1zweA8 PHE 31 HA -0.03 0.10 0.56 -0.75 4.62 4.51 1zweA8 PHE 31 HB2 -0.01 0.00 0.10 -0.04 3.15 3.20 1zweA8 PHE 31 HB3 -0.02 0.01 0.22 -0.04 3.06 3.24 1zweA8 PHE 31 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.22 1zweA8 PHE 31 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1zweA8 PHE 31 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.24 1zweA8 VAL 32 H -0.25 0.34 0.11 -0.55 8.24 7.90 1zweA8 VAL 32 HA -0.11 0.17 0.71 -0.75 4.13 4.15 1zweA8 VAL 32 HB -0.15 -0.01 0.19 -0.04 2.12 2.11 1zweA8 VAL 32 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.76 1zweA8 VAL 32 HG23 -0.12 0.04 -0.14 -0.04 0.95 0.69 1zweA8 ALA 33 H -0.15 0.32 -0.00 -0.55 8.40 8.01 1zweA8 ALA 33 HA -0.22 0.10 0.84 -0.75 4.34 4.30 1zweA8 ALA 33 HB3 -0.18 0.00 0.02 -0.04 1.41 1.21 1zweA8 LEU 34 H -0.08 0.14 0.01 -0.55 8.37 7.90 1zweA8 LEU 34 HA -0.03 0.04 0.17 -0.75 4.35 3.77 1zweA8 LEU 34 HB2 -0.01 0.14 -0.31 -0.04 1.64 1.42 1zweA8 LEU 34 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 1zweA8 LEU 34 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 1zweA8 LEU 34 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1zweA8 LEU 34 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84