============================================================================= 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 8 0.900 12.641 -7.316 7.596 -99.200 -91.000 HIS 13 0.900 8.067 -5.461 3.252 -99.200 -91.000 TRP 22 1.040 1.455 -0.846 0.549 -99.200 -91.000 TRP6 22 1.020 0.624 1.382 0.382 -99.200 -91.000 HIS 31 0.900 -9.640 7.332 -4.944 -99.200 -91.000 PHE 33 1.000 -0.964 12.665 2.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwbA7 VAL 1 HA 0.00 -0.09 0.20 -0.75 4.13 3.49 1zwbA7 VAL 1 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 1zwbA7 VAL 1 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 1zwbA7 VAL 1 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.88 1zwbA7 SER 2 H 0.01 0.04 0.11 -0.55 8.46 8.07 1zwbA7 SER 2 HA 0.01 0.17 0.57 -0.75 4.49 4.49 1zwbA7 SER 2 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1zwbA7 SER 2 HB3 0.02 -0.17 0.03 -0.04 3.93 3.76 1zwbA7 GLU 3 H 0.02 0.10 0.11 -0.55 8.60 8.29 1zwbA7 GLU 3 HA 0.02 0.28 0.78 -0.75 4.29 4.62 1zwbA7 GLU 3 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 1zwbA7 GLU 3 HB3 0.01 0.03 0.20 -0.04 1.99 2.20 1zwbA7 GLU 3 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1zwbA7 GLU 3 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 1zwbA7 ILE 4 H 0.04 0.21 -0.40 -0.55 8.25 7.55 1zwbA7 ILE 4 HA 0.06 -0.03 0.25 -0.75 4.18 3.70 1zwbA7 ILE 4 HB 0.24 0.22 0.11 -0.04 1.89 2.42 1zwbA7 ILE 4 HG12 0.06 -0.04 -0.52 -0.04 1.49 0.95 1zwbA7 ILE 4 HG13 0.07 0.06 -0.10 -0.04 1.21 1.19 1zwbA7 ILE 4 HG23 -0.03 -0.01 0.06 -0.04 0.93 0.91 1zwbA7 ILE 4 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1zwbA7 GLN 5 H 0.06 -0.03 -0.38 -0.55 8.47 7.57 1zwbA7 GLN 5 HA 0.08 0.19 0.40 -0.75 4.36 4.28 1zwbA7 GLN 5 HB2 0.01 0.08 -0.00 -0.04 2.15 2.20 1zwbA7 GLN 5 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 1zwbA7 GLN 5 HG2 0.01 0.01 0.04 -0.04 2.40 2.43 1zwbA7 GLN 5 HG3 0.03 -0.30 0.09 -0.04 2.39 2.17 1zwbA7 GLN 5 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 1zwbA7 GLN 5 HE22 0.00 0.04 -0.04 -0.04 7.69 7.66 1zwbA7 LEU 6 H 0.04 -0.01 -0.14 -0.55 8.37 7.71 1zwbA7 LEU 6 HA 0.03 0.16 0.35 -0.75 4.35 4.13 1zwbA7 LEU 6 HB2 0.01 -0.10 0.06 -0.04 1.64 1.57 1zwbA7 LEU 6 HB3 0.00 0.08 -0.08 -0.04 1.64 1.60 1zwbA7 LEU 6 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1zwbA7 LEU 6 HD13 0.00 0.00 0.00 -0.04 0.93 0.89 1zwbA7 LEU 6 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 1zwbA7 MET 7 H 0.04 -0.03 -0.28 -0.55 8.47 7.65 1zwbA7 MET 7 HA 0.01 0.05 0.28 -0.75 4.52 4.11 1zwbA7 MET 7 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1zwbA7 MET 7 HB3 -0.05 0.08 -0.06 -0.04 2.03 1.96 1zwbA7 MET 7 HG2 -0.01 -0.09 -0.02 -0.04 2.63 2.46 1zwbA7 MET 7 HG3 -0.02 0.03 -0.00 -0.04 2.56 2.53 1zwbA7 MET 7 HE3 -0.04 -0.00 -0.09 -0.04 2.10 1.92 1zwbA7 HIS 8 H 0.12 0.39 -0.34 -0.55 8.41 8.04 1zwbA7 HIS 8 HA 0.09 0.03 0.36 -0.75 4.63 4.35 1zwbA7 HIS 8 HB2 -0.01 0.09 0.17 -0.04 3.26 3.47 1zwbA7 HIS 8 HB3 -0.08 -0.04 -0.00 -0.04 3.20 3.04 1zwbA7 HIS 8 HD2 -0.05 -0.01 0.05 -0.04 6.97 6.91 1zwbA7 HIS 8 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 1zwbA7 ASN 9 H 0.10 0.28 -0.68 -0.55 8.53 7.69 1zwbA7 ASN 9 HA -0.00 0.10 0.79 -0.75 4.76 4.89 1zwbA7 ASN 9 HB2 0.03 0.08 0.13 -0.04 2.88 3.09 1zwbA7 ASN 9 HB3 0.02 -0.11 0.19 -0.04 2.79 2.86 1zwbA7 ASN 9 HD21 0.05 0.44 0.00 -0.04 7.03 7.48 1zwbA7 ASN 9 HD22 -0.01 -0.06 -0.09 -0.04 7.74 7.55 1zwbA7 LEU 10 H 0.44 0.33 -0.32 -0.55 8.37 8.28 1zwbA7 LEU 10 HA 0.01 0.16 0.82 -0.75 4.35 4.59 1zwbA7 LEU 10 HB2 0.04 0.17 0.02 -0.04 1.64 1.82 1zwbA7 LEU 10 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1zwbA7 LEU 10 HG -0.07 0.00 0.10 -0.04 1.64 1.63 1zwbA7 LEU 10 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.66 1zwbA7 LEU 10 HD23 -0.12 -0.02 -0.01 -0.04 0.89 0.69 1zwbA7 GLY 11 H -0.21 0.18 0.05 -0.55 8.43 7.90 1zwbA7 GLY 11 HA2 -0.05 -0.01 0.46 -0.51 4.01 3.90 1zwbA7 GLY 11 HA3 -0.88 0.06 0.36 -0.51 4.01 3.04 1zwbA7 LYS 12 H -0.17 0.39 0.09 -0.55 8.42 8.18 1zwbA7 LYS 12 HA 0.03 0.13 0.51 -0.75 4.32 4.23 1zwbA7 LYS 12 HB2 -0.39 -0.02 -0.27 -0.04 1.87 1.15 1zwbA7 LYS 12 HB3 -0.42 0.02 0.11 -0.04 1.79 1.45 1zwbA7 LYS 12 HG2 -0.07 -0.02 0.05 -0.04 1.46 1.38 1zwbA7 LYS 12 HG3 -0.01 0.19 0.15 -0.04 1.46 1.75 1zwbA7 LYS 12 HD2 -0.11 -0.01 -0.10 -0.04 1.69 1.42 1zwbA7 LYS 12 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1zwbA7 LYS 12 HE2 -0.08 -0.04 -0.06 -0.04 2.99 2.77 1zwbA7 LYS 12 HE3 -0.08 0.19 -0.06 -0.04 2.99 3.00 1zwbA7 HIS 13 H 0.07 -0.05 0.07 -0.55 8.41 7.97 1zwbA7 HIS 13 HA 0.06 0.08 0.47 -0.75 4.63 4.49 1zwbA7 HIS 13 HB2 0.06 0.10 0.02 -0.04 3.26 3.39 1zwbA7 HIS 13 HB3 0.05 0.05 0.18 -0.04 3.20 3.44 1zwbA7 HIS 13 HD2 0.08 -0.18 0.11 -0.04 6.97 6.93 1zwbA7 HIS 13 HE1 -0.09 -0.02 -0.05 -0.04 7.75 7.55 1zwbA7 LEU 14 H 0.45 0.13 0.15 -0.55 8.37 8.56 1zwbA7 LEU 14 HA 0.20 -0.08 0.27 -0.75 4.35 3.98 1zwbA7 LEU 14 HB2 0.10 0.36 0.05 -0.04 1.64 2.11 1zwbA7 LEU 14 HB3 0.12 -0.28 0.15 -0.04 1.64 1.59 1zwbA7 LEU 14 HG 0.35 -0.15 -0.32 -0.04 1.64 1.48 1zwbA7 LEU 14 HD13 -0.01 0.05 -0.03 -0.04 0.93 0.91 1zwbA7 LEU 14 HD23 0.35 -0.03 -0.40 -0.04 0.89 0.76 1zwbA7 ASN 15 H 0.09 -0.27 0.15 -0.55 8.53 7.95 1zwbA7 ASN 15 HA 0.04 0.23 0.51 -0.75 4.76 4.79 1zwbA7 ASN 15 HB2 0.02 0.03 0.00 -0.04 2.88 2.89 1zwbA7 ASN 15 HB3 0.03 0.24 0.08 -0.04 2.79 3.10 1zwbA7 ASN 15 HD21 0.03 0.26 -0.34 -0.04 7.03 6.94 1zwbA7 ASN 15 HD22 0.04 0.03 -0.08 -0.04 7.74 7.69 1zwbA7 SER 16 H 0.05 -0.20 0.11 -0.55 8.46 7.87 1zwbA7 SER 16 HA 0.03 0.27 0.64 -0.75 4.49 4.67 1zwbA7 SER 16 HB2 0.02 0.08 0.13 -0.04 3.95 4.15 1zwbA7 SER 16 HB3 0.02 0.22 -0.01 -0.04 3.93 4.12 1zwbA7 MET 17 H 0.03 0.26 0.18 -0.55 8.47 8.39 1zwbA7 MET 17 HA 0.04 0.15 0.50 -0.75 4.52 4.45 1zwbA7 MET 17 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 1zwbA7 MET 17 HB3 0.02 0.07 0.09 -0.04 2.03 2.18 1zwbA7 MET 17 HG2 0.02 -0.02 0.02 -0.04 2.63 2.62 1zwbA7 MET 17 HG3 0.02 0.07 0.05 -0.04 2.56 2.66 1zwbA7 MET 17 HE3 0.02 0.01 -0.01 -0.04 2.10 2.09 1zwbA7 GLU 18 H 0.05 -0.12 -0.25 -0.55 8.60 7.74 1zwbA7 GLU 18 HA 0.06 0.23 0.52 -0.75 4.29 4.36 1zwbA7 GLU 18 HB2 0.08 -0.20 0.14 -0.04 2.09 2.06 1zwbA7 GLU 18 HB3 0.14 0.03 -0.02 -0.04 1.99 2.10 1zwbA7 GLU 18 HG2 0.05 0.05 -0.01 -0.04 2.34 2.39 1zwbA7 GLU 18 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 1zwbA7 ARG 19 H 0.09 -0.24 -0.07 -0.55 8.46 7.69 1zwbA7 ARG 19 HA 0.16 0.07 0.33 -0.75 4.34 4.14 1zwbA7 ARG 19 HB2 0.07 -0.29 -0.03 -0.04 1.90 1.61 1zwbA7 ARG 19 HB3 0.05 0.25 -0.07 -0.04 1.80 2.00 1zwbA7 ARG 19 HG2 0.02 0.07 -0.06 -0.04 1.67 1.65 1zwbA7 ARG 19 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 1zwbA7 ARG 19 HD2 0.00 0.08 -0.03 -0.04 3.22 3.23 1zwbA7 ARG 19 HD3 0.05 -0.12 -0.10 -0.04 3.22 3.01 1zwbA7 VAL 20 H 0.08 0.12 -0.73 -0.55 8.24 7.17 1zwbA7 VAL 20 HA 0.08 0.16 0.78 -0.75 4.13 4.39 1zwbA7 VAL 20 HB 0.05 0.02 0.00 -0.04 2.12 2.15 1zwbA7 VAL 20 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 1zwbA7 VAL 20 HG23 0.04 -0.02 0.10 -0.04 0.95 1.03 1zwbA7 GLU 21 H 0.08 0.41 -0.00 -0.55 8.60 8.54 1zwbA7 GLU 21 HA 0.05 0.02 0.38 -0.75 4.29 3.98 1zwbA7 GLU 21 HB2 0.04 0.15 0.31 -0.04 2.09 2.55 1zwbA7 GLU 21 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 1zwbA7 GLU 21 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1zwbA7 GLU 21 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 1zwbA7 TRP 22 H 0.24 0.40 -0.48 -0.55 7.97 7.59 1zwbA7 TRP 22 HA -0.02 0.06 0.42 -0.75 4.62 4.33 1zwbA7 TRP 22 HB2 0.00 0.04 -0.01 -0.04 3.23 3.22 1zwbA7 TRP 22 HB3 -0.01 0.00 0.09 -0.04 3.23 3.27 1zwbA7 TRP 22 HD1 -0.02 -0.14 -0.13 -0.04 7.22 6.89 1zwbA7 TRP 22 HE1 -0.07 0.17 -0.34 -0.04 10.20 9.92 1zwbA7 TRP 22 HE3 -0.03 -0.11 -0.30 -0.04 7.59 7.11 1zwbA7 TRP 22 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 1zwbA7 TRP 22 HZ3 -0.04 -0.03 -0.36 -0.04 7.13 6.65 1zwbA7 TRP 22 HH2 -0.04 0.02 -0.04 -0.04 7.19 7.08 1zwbA7 LEU 23 H 0.26 0.42 0.01 -0.55 8.37 8.51 1zwbA7 LEU 23 HA 0.03 -0.06 0.35 -0.75 4.35 3.91 1zwbA7 LEU 23 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.68 1zwbA7 LEU 23 HB3 0.03 0.23 0.27 -0.04 1.64 2.13 1zwbA7 LEU 23 HG 0.07 0.21 0.08 -0.04 1.64 1.96 1zwbA7 LEU 23 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 1zwbA7 LEU 23 HD23 0.03 0.01 -0.00 -0.04 0.89 0.88 1zwbA7 ARG 24 H 0.15 0.57 -0.64 -0.55 8.46 7.98 1zwbA7 ARG 24 HA 0.07 -0.01 0.42 -0.75 4.34 4.06 1zwbA7 ARG 24 HB2 0.08 0.22 0.14 -0.04 1.90 2.29 1zwbA7 ARG 24 HB3 0.05 -0.04 0.03 -0.04 1.80 1.81 1zwbA7 ARG 24 HG2 0.04 -0.03 0.03 -0.04 1.67 1.67 1zwbA7 ARG 24 HG3 0.05 -0.04 0.01 -0.04 1.67 1.64 1zwbA7 ARG 24 HD2 0.05 0.03 -0.13 -0.04 3.22 3.14 1zwbA7 ARG 24 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.13 1zwbA7 LYS 25 H 0.21 0.75 0.05 -0.55 8.42 8.87 1zwbA7 LYS 25 HA 0.09 0.03 0.57 -0.75 4.32 4.25 1zwbA7 LYS 25 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 1zwbA7 LYS 25 HB3 0.23 0.05 0.06 -0.04 1.79 2.08 1zwbA7 LYS 25 HG2 0.05 -0.05 0.08 -0.04 1.46 1.49 1zwbA7 LYS 25 HG3 -0.07 0.00 0.03 -0.04 1.46 1.38 1zwbA7 LYS 25 HD2 -0.21 0.00 -0.02 -0.04 1.69 1.42 1zwbA7 LYS 25 HD3 0.33 0.02 -0.16 -0.04 1.68 1.83 1zwbA7 LYS 25 HE2 0.08 -0.08 -0.03 -0.04 2.99 2.92 1zwbA7 LYS 25 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 1zwbA7 LYS 26 H 0.25 0.30 -0.32 -0.55 8.42 8.09 1zwbA7 LYS 26 HA 0.06 0.05 0.47 -0.75 4.32 4.14 1zwbA7 LYS 26 HB2 -0.07 0.08 0.15 -0.04 1.87 1.99 1zwbA7 LYS 26 HB3 -0.20 0.00 0.02 -0.04 1.79 1.57 1zwbA7 LYS 26 HG2 -0.59 0.01 -0.18 -0.04 1.46 0.66 1zwbA7 LYS 26 HG3 -0.29 -0.09 -0.28 -0.04 1.46 0.76 1zwbA7 LYS 26 HD2 -1.28 -0.04 -0.07 -0.04 1.69 0.26 1zwbA7 LYS 26 HD3 -0.51 0.00 -0.02 -0.04 1.68 1.10 1zwbA7 LYS 26 HE2 -1.84 0.04 -0.06 -0.04 2.99 1.09 1zwbA7 LYS 26 HE3 -0.93 -0.01 -0.04 -0.04 2.99 1.97 1zwbA7 LEU 27 H 0.01 0.49 -0.11 -0.55 8.37 8.21 1zwbA7 LEU 27 HA -0.15 0.08 0.49 -0.75 4.35 4.01 1zwbA7 LEU 27 HB2 0.00 0.05 0.14 -0.04 1.64 1.78 1zwbA7 LEU 27 HB3 0.02 0.06 0.13 -0.04 1.64 1.81 1zwbA7 LEU 27 HG -0.01 -0.02 0.00 -0.04 1.64 1.58 1zwbA7 LEU 27 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 1zwbA7 LEU 27 HD23 0.18 0.00 -0.02 -0.04 0.89 1.01 1zwbA7 GLN 28 H -0.01 0.31 -0.14 -0.55 8.47 8.08 1zwbA7 GLN 28 HA -0.00 0.05 0.40 -0.75 4.36 4.05 1zwbA7 GLN 28 HB2 0.07 0.11 0.18 -0.04 2.15 2.47 1zwbA7 GLN 28 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 1zwbA7 GLN 28 HG2 0.07 0.01 0.04 -0.04 2.40 2.48 1zwbA7 GLN 28 HG3 0.10 -0.09 0.13 -0.04 2.39 2.49 1zwbA7 GLN 28 HE21 0.08 0.02 0.03 -0.04 6.97 7.06 1zwbA7 GLN 28 HE22 0.11 -0.00 0.01 -0.04 7.69 7.76 1zwbA7 ASP 29 H -0.03 0.18 -0.88 -0.55 8.40 7.13 1zwbA7 ASP 29 HA 0.10 -0.00 0.41 -0.75 4.63 4.39 1zwbA7 ASP 29 HB2 0.06 0.18 0.28 -0.04 2.71 3.19 1zwbA7 ASP 29 HB3 0.05 -0.10 0.04 -0.04 2.70 2.65 1zwbA7 VAL 30 H -0.13 0.38 -0.16 -0.55 8.24 7.77 1zwbA7 VAL 30 HA 0.03 0.07 0.38 -0.75 4.13 3.86 1zwbA7 VAL 30 HB -0.10 0.07 0.04 -0.04 2.12 2.09 1zwbA7 VAL 30 HG13 0.03 0.00 0.03 -0.04 0.97 1.00 1zwbA7 VAL 30 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.87 1zwbA7 HIS 31 H -0.10 0.05 -0.64 -0.55 8.41 7.18 1zwbA7 HIS 31 HA 0.03 0.11 0.62 -0.75 4.63 4.63 1zwbA7 HIS 31 HB2 0.05 -0.01 0.16 -0.04 3.26 3.42 1zwbA7 HIS 31 HB3 0.03 -0.03 0.01 -0.04 3.20 3.17 1zwbA7 HIS 31 HD2 0.03 -0.07 -0.13 -0.04 6.97 6.75 1zwbA7 HIS 31 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.63 1zwbA7 ASN 32 H 0.15 0.42 0.09 -0.55 8.53 8.65 1zwbA7 ASN 32 HA 0.11 0.11 0.73 -0.75 4.76 4.96 1zwbA7 ASN 32 HB2 0.13 0.05 0.16 -0.04 2.88 3.19 1zwbA7 ASN 32 HB3 0.14 -0.04 0.01 -0.04 2.79 2.86 1zwbA7 ASN 32 HD21 0.15 0.03 0.04 -0.04 7.03 7.20 1zwbA7 ASN 32 HD22 0.09 -0.03 -0.03 -0.04 7.74 7.73 1zwbA7 PHE 33 H 0.22 0.15 0.07 -0.55 8.34 8.22 1zwbA7 PHE 33 HA 0.02 0.15 0.75 -0.75 4.62 4.80 1zwbA7 PHE 33 HB2 0.03 -0.06 0.09 -0.04 3.15 3.17 1zwbA7 PHE 33 HB3 0.03 -0.07 0.13 -0.04 3.06 3.10 1zwbA7 PHE 33 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 1zwbA7 PHE 33 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1zwbA7 PHE 33 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1zwbA7 VAL 34 H 0.11 0.10 0.02 -0.55 8.24 7.92 1zwbA7 VAL 34 HA 0.01 0.23 0.80 -0.75 4.13 4.41 1zwbA7 VAL 34 HB -0.06 0.00 0.15 -0.04 2.12 2.17 1zwbA7 VAL 34 HG13 -0.03 -0.00 0.10 -0.04 0.97 0.99 1zwbA7 VAL 34 HG23 -0.22 0.02 -0.16 -0.04 0.95 0.55 1zwbA7 ALA 35 H 0.13 0.34 -0.53 -0.55 8.40 7.79 1zwbA7 ALA 35 HA 0.06 -0.07 0.19 -0.75 4.34 3.76 1zwbA7 ALA 35 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1zwbA7 LEU 36 H 0.07 0.19 0.01 -0.55 8.37 8.10 1zwbA7 LEU 36 HA 0.12 0.25 0.53 -0.75 4.35 4.50 1zwbA7 LEU 36 HB2 0.14 0.03 -0.23 -0.04 1.64 1.53 1zwbA7 LEU 36 HB3 0.30 -0.01 -0.00 -0.04 1.64 1.88 1zwbA7 LEU 36 HG 0.12 0.03 0.05 -0.04 1.64 1.80 1zwbA7 LEU 36 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 1zwbA7 LEU 36 HD23 0.23 -0.00 0.01 -0.04 0.89 1.08