============================================================================= 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 9 0.900 0.957 -5.832 10.870 -99.200 -91.000 HIS 14 0.900 -2.903 -1.315 7.229 -99.200 -91.000 TRP 23 1.040 -3.492 3.850 1.583 -99.200 -91.000 TRP6 23 1.020 -5.727 4.661 1.572 -99.200 -91.000 HIS 32 0.900 -10.799 -9.438 1.683 -99.200 -91.000 PHE 34 1.000 -15.474 -4.351 3.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwaA7 SER 1 HA -0.00 -0.08 0.19 -0.75 4.49 3.85 1zwaA7 SER 1 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1zwaA7 SER 1 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93 1zwaA7 VAL 2 H -0.00 0.05 0.10 -0.55 8.24 7.84 1zwaA7 VAL 2 HA 0.00 0.16 0.64 -0.75 4.13 4.17 1zwaA7 VAL 2 HB 0.00 -0.16 0.15 -0.04 2.12 2.07 1zwaA7 VAL 2 HG13 0.00 0.03 0.02 -0.04 0.97 0.98 1zwaA7 VAL 2 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 1zwaA7 SER 3 H -0.00 0.00 0.23 -0.55 8.46 8.15 1zwaA7 SER 3 HA -0.00 0.25 0.89 -0.75 4.49 4.87 1zwaA7 SER 3 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 1zwaA7 SER 3 HB3 -0.01 0.00 0.03 -0.04 3.93 3.91 1zwaA7 GLU 4 H -0.00 0.05 0.21 -0.55 8.60 8.31 1zwaA7 GLU 4 HA -0.02 0.09 0.41 -0.75 4.29 4.02 1zwaA7 GLU 4 HB2 -0.00 0.10 0.12 -0.04 2.09 2.27 1zwaA7 GLU 4 HB3 0.00 0.01 0.18 -0.04 1.99 2.15 1zwaA7 GLU 4 HG2 -0.01 0.06 -0.25 -0.04 2.34 2.10 1zwaA7 GLU 4 HG3 0.01 0.12 0.02 -0.04 2.34 2.45 1zwaA7 ILE 5 H -0.01 0.04 -0.41 -0.55 8.25 7.32 1zwaA7 ILE 5 HA -0.02 0.09 0.36 -0.75 4.18 3.85 1zwaA7 ILE 5 HB 0.01 0.05 -0.01 -0.04 1.89 1.90 1zwaA7 ILE 5 HG12 0.00 0.01 -0.11 -0.04 1.49 1.35 1zwaA7 ILE 5 HG13 0.01 -0.14 -0.20 -0.04 1.21 0.84 1zwaA7 ILE 5 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.88 1zwaA7 ILE 5 HD13 0.04 0.03 -0.18 -0.04 0.88 0.74 1zwaA7 GLN 6 H -0.01 0.39 -0.29 -0.55 8.47 8.01 1zwaA7 GLN 6 HA 0.01 0.06 0.44 -0.75 4.36 4.12 1zwaA7 GLN 6 HB2 -0.04 0.10 0.17 -0.04 2.15 2.34 1zwaA7 GLN 6 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 1zwaA7 GLN 6 HG2 0.04 -0.06 0.05 -0.04 2.40 2.39 1zwaA7 GLN 6 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 1zwaA7 GLN 6 HE21 0.11 0.01 0.01 -0.04 6.97 7.06 1zwaA7 GLN 6 HE22 0.18 0.00 0.00 -0.04 7.69 7.84 1zwaA7 LEU 7 H -0.11 0.20 -0.07 -0.55 8.37 7.84 1zwaA7 LEU 7 HA -0.17 0.06 0.36 -0.75 4.35 3.85 1zwaA7 LEU 7 HB2 -0.07 -0.04 0.10 -0.04 1.64 1.59 1zwaA7 LEU 7 HB3 -0.08 0.08 0.06 -0.04 1.64 1.66 1zwaA7 LEU 7 HG -0.08 0.01 0.03 -0.04 1.64 1.56 1zwaA7 LEU 7 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.82 1zwaA7 LEU 7 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 1zwaA7 MET 8 H -0.10 0.40 -0.28 -0.55 8.47 7.94 1zwaA7 MET 8 HA -0.02 0.04 0.39 -0.75 4.52 4.18 1zwaA7 MET 8 HB2 -0.03 0.07 0.06 -0.04 2.15 2.22 1zwaA7 MET 8 HB3 -0.03 0.01 0.14 -0.04 2.03 2.10 1zwaA7 MET 8 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.51 1zwaA7 MET 8 HG3 0.21 -0.02 -0.10 -0.04 2.56 2.61 1zwaA7 MET 8 HE3 -0.03 -0.01 -0.10 -0.04 2.10 1.92 1zwaA7 HIS 9 H -0.15 0.70 0.05 -0.55 8.41 8.46 1zwaA7 HIS 9 HA -0.95 -0.02 0.45 -0.75 4.63 3.36 1zwaA7 HIS 9 HB2 -0.31 -0.04 0.11 -0.04 3.26 2.98 1zwaA7 HIS 9 HB3 -0.28 -0.01 0.16 -0.04 3.20 3.02 1zwaA7 HIS 9 HD2 -0.09 -0.05 -0.07 -0.04 6.97 6.72 1zwaA7 HIS 9 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.61 1zwaA7 ASN 10 H -0.65 0.40 -0.28 -0.55 8.53 7.46 1zwaA7 ASN 10 HA 0.02 0.06 0.55 -0.75 4.76 4.63 1zwaA7 ASN 10 HB2 -0.48 0.18 0.14 -0.04 2.88 2.69 1zwaA7 ASN 10 HB3 -0.14 -0.04 0.02 -0.04 2.79 2.58 1zwaA7 ASN 10 HD21 -0.02 -0.00 0.11 -0.04 7.03 7.08 1zwaA7 ASN 10 HD22 0.01 -0.06 0.05 -0.04 7.74 7.70 1zwaA7 LEU 11 H -0.01 0.31 -0.55 -0.55 8.37 7.57 1zwaA7 LEU 11 HA -0.01 0.03 0.52 -0.75 4.35 4.14 1zwaA7 LEU 11 HB2 0.01 0.28 0.23 -0.04 1.64 2.12 1zwaA7 LEU 11 HB3 -0.01 -0.12 -0.01 -0.04 1.64 1.46 1zwaA7 LEU 11 HG -0.05 0.06 0.02 -0.04 1.64 1.63 1zwaA7 LEU 11 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.69 1zwaA7 LEU 11 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.83 1zwaA7 GLY 12 H 0.01 0.14 0.06 -0.55 8.43 8.09 1zwaA7 GLY 12 HA2 0.06 0.10 0.42 -0.51 4.01 4.08 1zwaA7 GLY 12 HA3 0.05 -0.01 0.36 -0.51 4.01 3.90 1zwaA7 LYS 13 H 0.02 0.61 -0.38 -0.55 8.42 8.11 1zwaA7 LYS 13 HA -0.15 0.06 0.74 -0.75 4.32 4.22 1zwaA7 LYS 13 HB2 -0.26 0.12 -0.06 -0.04 1.87 1.62 1zwaA7 LYS 13 HB3 -0.84 -0.02 -0.08 -0.04 1.79 0.81 1zwaA7 LYS 13 HG2 -0.26 -0.02 -0.04 -0.04 1.46 1.10 1zwaA7 LYS 13 HG3 -0.08 0.10 -0.25 -0.04 1.46 1.19 1zwaA7 LYS 13 HD2 -0.05 -0.12 -0.19 -0.04 1.69 1.28 1zwaA7 LYS 13 HD3 -0.09 0.04 -0.05 -0.04 1.68 1.54 1zwaA7 LYS 13 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1zwaA7 LYS 13 HE3 -0.05 -0.07 -0.04 -0.04 2.99 2.80 1zwaA7 HIS 14 H 0.04 0.34 0.05 -0.55 8.41 8.29 1zwaA7 HIS 14 HA -0.06 0.06 0.81 -0.75 4.63 4.69 1zwaA7 HIS 14 HB2 0.01 0.17 0.30 -0.04 3.26 3.70 1zwaA7 HIS 14 HB3 -0.04 -0.04 0.09 -0.04 3.20 3.17 1zwaA7 HIS 14 HD2 -0.11 -0.02 -0.05 -0.04 6.97 6.75 1zwaA7 HIS 14 HE1 -0.09 0.00 -0.28 -0.04 7.75 7.34 1zwaA7 LEU 15 H 0.15 0.12 -0.19 -0.55 8.37 7.90 1zwaA7 LEU 15 HA 0.09 0.32 0.84 -0.75 4.35 4.85 1zwaA7 LEU 15 HB2 0.13 -0.35 -0.19 -0.04 1.64 1.19 1zwaA7 LEU 15 HB3 0.08 0.00 -0.03 -0.04 1.64 1.65 1zwaA7 LEU 15 HG 0.09 0.01 -0.18 -0.04 1.64 1.51 1zwaA7 LEU 15 HD13 0.08 0.01 -0.25 -0.04 0.93 0.73 1zwaA7 LEU 15 HD23 0.18 -0.05 -0.70 -0.04 0.89 0.28 1zwaA7 ASN 16 H 0.10 -0.11 -0.05 -0.55 8.53 7.92 1zwaA7 ASN 16 HA 0.07 0.25 0.66 -0.75 4.76 4.98 1zwaA7 ASN 16 HB2 0.04 0.20 -0.00 -0.04 2.88 3.08 1zwaA7 ASN 16 HB3 0.05 -0.13 -0.04 -0.04 2.79 2.63 1zwaA7 ASN 16 HD21 0.03 -0.17 0.08 -0.04 7.03 6.93 1zwaA7 ASN 16 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 1zwaA7 SER 17 H 0.04 -0.07 0.10 -0.55 8.46 7.98 1zwaA7 SER 17 HA 0.03 0.28 0.72 -0.75 4.49 4.77 1zwaA7 SER 17 HB2 0.01 -0.09 0.11 -0.04 3.95 3.95 1zwaA7 SER 17 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 1zwaA7 MET 18 H 0.01 0.21 0.20 -0.55 8.47 8.34 1zwaA7 MET 18 HA -0.04 0.17 0.57 -0.75 4.52 4.47 1zwaA7 MET 18 HB2 -0.01 0.05 0.16 -0.04 2.15 2.32 1zwaA7 MET 18 HB3 -0.00 0.02 0.12 -0.04 2.03 2.12 1zwaA7 MET 18 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.59 1zwaA7 MET 18 HG3 -0.02 0.05 0.06 -0.04 2.56 2.60 1zwaA7 MET 18 HE3 -0.00 0.00 -0.09 -0.04 2.10 1.97 1zwaA7 GLU 19 H 0.02 0.02 0.03 -0.55 8.60 8.13 1zwaA7 GLU 19 HA 0.03 0.17 0.34 -0.75 4.29 4.08 1zwaA7 GLU 19 HB2 0.07 0.12 -0.01 -0.04 2.09 2.24 1zwaA7 GLU 19 HB3 0.04 0.12 0.09 -0.04 1.99 2.19 1zwaA7 GLU 19 HG2 0.06 -0.43 0.09 -0.04 2.34 2.02 1zwaA7 GLU 19 HG3 0.06 0.15 -0.02 -0.04 2.34 2.48 1zwaA7 ARG 20 H 0.05 -0.08 -0.84 -0.55 8.46 7.04 1zwaA7 ARG 20 HA 0.45 0.17 0.56 -0.75 4.34 4.76 1zwaA7 ARG 20 HB2 0.11 -0.02 -0.15 -0.04 1.90 1.80 1zwaA7 ARG 20 HB3 0.17 0.09 -0.08 -0.04 1.80 1.94 1zwaA7 ARG 20 HG2 0.62 0.29 -0.01 -0.04 1.67 2.54 1zwaA7 ARG 20 HG3 0.26 -0.27 -0.16 -0.04 1.67 1.46 1zwaA7 ARG 20 HD2 0.18 0.04 -0.19 -0.04 3.22 3.21 1zwaA7 ARG 20 HD3 0.15 -0.05 -0.38 -0.04 3.22 2.90 1zwaA7 VAL 21 H -0.09 0.40 0.08 -0.55 8.24 8.07 1zwaA7 VAL 21 HA -0.38 0.02 0.38 -0.75 4.13 3.39 1zwaA7 VAL 21 HB -0.11 0.00 0.19 -0.04 2.12 2.16 1zwaA7 VAL 21 HG13 -0.07 0.01 0.01 -0.04 0.97 0.88 1zwaA7 VAL 21 HG23 -0.14 0.00 0.05 -0.04 0.95 0.81 1zwaA7 GLU 22 H -0.07 0.28 -0.68 -0.55 8.60 7.58 1zwaA7 GLU 22 HA -0.04 0.03 0.35 -0.75 4.29 3.88 1zwaA7 GLU 22 HB2 0.03 0.18 0.03 -0.04 2.09 2.29 1zwaA7 GLU 22 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 1zwaA7 GLU 22 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1zwaA7 GLU 22 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1zwaA7 TRP 23 H 0.12 0.22 -0.08 -0.55 7.97 7.69 1zwaA7 TRP 23 HA -0.03 0.07 0.42 -0.75 4.62 4.32 1zwaA7 TRP 23 HB2 -0.07 0.01 0.24 -0.04 3.23 3.37 1zwaA7 TRP 23 HB3 -0.04 0.04 0.16 -0.04 3.23 3.34 1zwaA7 TRP 23 HD1 -0.04 -0.21 0.12 -0.04 7.22 7.05 1zwaA7 TRP 23 HE1 -0.03 -0.07 -0.00 -0.04 10.20 10.05 1zwaA7 TRP 23 HE3 -0.03 -0.27 -0.55 -0.04 7.59 6.70 1zwaA7 TRP 23 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.35 1zwaA7 TRP 23 HZ3 -0.02 -0.13 0.00 -0.04 7.13 6.95 1zwaA7 TRP 23 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1zwaA7 LEU 24 H -1.07 0.94 -0.07 -0.55 8.37 7.63 1zwaA7 LEU 24 HA -2.10 -0.07 0.32 -0.75 4.35 1.74 1zwaA7 LEU 24 HB2 -1.19 0.07 0.01 -0.04 1.64 0.49 1zwaA7 LEU 24 HB3 -0.53 0.24 0.12 -0.04 1.64 1.43 1zwaA7 LEU 24 HG -0.49 -0.05 -0.01 -0.04 1.64 1.05 1zwaA7 LEU 24 HD13 -0.30 0.01 -0.06 -0.04 0.93 0.54 1zwaA7 LEU 24 HD23 -1.11 -0.01 0.03 -0.04 0.89 -0.24 1zwaA7 ARG 25 H -0.19 0.39 -0.67 -0.55 8.46 7.44 1zwaA7 ARG 25 HA -0.08 0.02 0.57 -0.75 4.34 4.10 1zwaA7 ARG 25 HB2 -0.06 -0.11 0.11 -0.04 1.90 1.80 1zwaA7 ARG 25 HB3 -0.08 0.21 0.22 -0.04 1.80 2.11 1zwaA7 ARG 25 HG2 0.01 0.06 -0.34 -0.04 1.67 1.35 1zwaA7 ARG 25 HG3 -0.01 -0.10 -0.02 -0.04 1.67 1.50 1zwaA7 ARG 25 HD2 -0.01 0.13 0.12 -0.04 3.22 3.42 1zwaA7 ARG 25 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.09 1zwaA7 LYS 26 H 0.09 0.45 0.03 -0.55 8.42 8.44 1zwaA7 LYS 26 HA 0.09 0.04 0.60 -0.75 4.32 4.30 1zwaA7 LYS 26 HB2 0.05 0.00 -0.24 -0.04 1.87 1.64 1zwaA7 LYS 26 HB3 0.07 -0.00 0.09 -0.04 1.79 1.91 1zwaA7 LYS 26 HG2 0.06 -0.07 0.14 -0.04 1.46 1.54 1zwaA7 LYS 26 HG3 0.04 0.04 0.04 -0.04 1.46 1.54 1zwaA7 LYS 26 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1zwaA7 LYS 26 HD3 0.05 -0.00 0.07 -0.04 1.68 1.76 1zwaA7 LYS 26 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1zwaA7 LYS 26 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1zwaA7 LYS 27 H 0.40 0.60 0.22 -0.55 8.42 9.08 1zwaA7 LYS 27 HA 0.09 0.26 0.75 -0.75 4.32 4.66 1zwaA7 LYS 27 HB2 0.02 0.08 0.08 -0.04 1.87 2.01 1zwaA7 LYS 27 HB3 0.70 -0.04 0.09 -0.04 1.79 2.50 1zwaA7 LYS 27 HG2 -0.88 -0.05 -0.20 -0.04 1.46 0.29 1zwaA7 LYS 27 HG3 -0.38 -0.01 -0.34 -0.04 1.46 0.69 1zwaA7 LYS 27 HD2 -0.77 -0.02 -0.05 -0.04 1.69 0.81 1zwaA7 LYS 27 HD3 -1.40 0.05 0.06 -0.04 1.68 0.35 1zwaA7 LYS 27 HE2 -2.86 -0.04 -0.08 -0.04 2.99 -0.03 1zwaA7 LYS 27 HE3 -0.97 -0.03 -0.11 -0.04 2.99 1.84 1zwaA7 LEU 28 H 0.46 0.18 0.03 -0.55 8.37 8.49 1zwaA7 LEU 28 HA 0.04 0.07 0.38 -0.75 4.35 4.10 1zwaA7 LEU 28 HB2 0.47 0.03 0.11 -0.04 1.64 2.21 1zwaA7 LEU 28 HB3 0.18 0.05 -0.05 -0.04 1.64 1.78 1zwaA7 LEU 28 HG 0.09 -0.01 0.07 -0.04 1.64 1.75 1zwaA7 LEU 28 HD13 0.14 0.00 -0.02 -0.04 0.93 1.01 1zwaA7 LEU 28 HD23 0.14 0.01 -0.01 -0.04 0.89 0.99 1zwaA7 GLN 29 H 0.14 0.05 -0.42 -0.55 8.47 7.70 1zwaA7 GLN 29 HA 0.10 0.09 0.45 -0.75 4.36 4.24 1zwaA7 GLN 29 HB2 0.09 0.02 -0.05 -0.04 2.15 2.17 1zwaA7 GLN 29 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 1zwaA7 GLN 29 HG2 0.05 0.04 0.01 -0.04 2.40 2.45 1zwaA7 GLN 29 HG3 0.07 -0.01 -0.02 -0.04 2.39 2.39 1zwaA7 GLN 29 HE21 0.09 0.00 -0.12 -0.04 6.97 6.89 1zwaA7 GLN 29 HE22 0.10 0.07 -0.04 -0.04 7.69 7.77 1zwaA7 ASP 30 H 0.10 0.09 -0.63 -0.55 8.40 7.41 1zwaA7 ASP 30 HA 0.14 0.10 0.75 -0.75 4.63 4.88 1zwaA7 ASP 30 HB2 0.07 0.23 0.21 -0.04 2.71 3.17 1zwaA7 ASP 30 HB3 0.10 -0.06 0.13 -0.04 2.70 2.83 1zwaA7 VAL 31 H 0.07 0.19 -0.39 -0.55 8.24 7.56 1zwaA7 VAL 31 HA -0.15 0.13 0.38 -0.75 4.13 3.74 1zwaA7 VAL 31 HB -0.46 -0.10 0.08 -0.04 2.12 1.60 1zwaA7 VAL 31 HG13 -0.33 -0.04 -0.07 -0.04 0.97 0.48 1zwaA7 VAL 31 HG23 -0.05 0.04 0.06 -0.04 0.95 0.95 1zwaA7 HIS 32 H -0.32 0.08 -0.22 -0.55 8.41 7.40 1zwaA7 HIS 32 HA -0.09 -0.01 0.19 -0.75 4.63 3.97 1zwaA7 HIS 32 HB2 -0.07 0.12 -0.39 -0.04 3.26 2.89 1zwaA7 HIS 32 HB3 -0.10 0.07 0.17 -0.04 3.20 3.28 1zwaA7 HIS 32 HD2 0.04 0.02 -0.03 -0.04 6.97 6.96 1zwaA7 HIS 32 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 1zwaA7 ASN 33 H -1.41 -0.07 -0.37 -0.55 8.53 6.13 1zwaA7 ASN 33 HA -0.15 0.15 0.68 -0.75 4.76 4.69 1zwaA7 ASN 33 HB2 -0.17 0.16 -0.27 -0.04 2.88 2.56 1zwaA7 ASN 33 HB3 -0.25 -0.10 -0.00 -0.04 2.79 2.39 1zwaA7 ASN 33 HD21 -0.06 0.11 -0.30 -0.04 7.03 6.74 1zwaA7 ASN 33 HD22 -0.03 -0.04 -0.10 -0.04 7.74 7.53 1zwaA7 PHE 34 H -0.57 0.10 -0.03 -0.55 8.34 7.29 1zwaA7 PHE 34 HA -0.01 0.06 0.17 -0.75 4.62 4.08 1zwaA7 PHE 34 HB2 -0.02 0.18 0.05 -0.04 3.15 3.31 1zwaA7 PHE 34 HB3 -0.02 0.02 0.04 -0.04 3.06 3.06 1zwaA7 PHE 34 HD2 -0.04 0.12 -0.16 -0.04 7.28 7.16 1zwaA7 PHE 34 HE2 -0.09 0.10 -0.06 -0.04 7.38 7.29 1zwaA7 PHE 34 HZ -0.05 0.07 -0.01 -0.04 7.32 7.29