============================================================================= 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 7 0.900 -3.253 12.907 -9.101 -99.200 -91.000 HIS 12 0.900 -4.675 2.141 -2.694 -99.200 -91.000 TRP 21 1.040 2.964 0.850 2.203 -99.200 -91.000 TRP6 21 1.020 3.717 1.567 0.115 -99.200 -91.000 HIS 30 0.900 12.333 -7.202 -7.684 -99.200 -91.000 PHE 32 1.000 15.511 -4.435 -12.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwdA7 SER 1 HA -0.01 -0.07 0.25 -0.75 4.49 3.90 1zwdA7 SER 1 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1zwdA7 SER 1 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1zwdA7 GLU 2 H -0.01 0.15 0.12 -0.55 8.60 8.32 1zwdA7 GLU 2 HA 0.01 0.17 0.82 -0.75 4.29 4.53 1zwdA7 GLU 2 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1zwdA7 GLU 2 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 1zwdA7 GLU 2 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1zwdA7 GLU 2 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 1zwdA7 ILE 3 H -0.02 0.10 -0.05 -0.55 8.25 7.73 1zwdA7 ILE 3 HA -0.07 0.13 0.39 -0.75 4.18 3.88 1zwdA7 ILE 3 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 1zwdA7 ILE 3 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.41 1zwdA7 ILE 3 HG13 -0.06 0.03 0.07 -0.04 1.21 1.21 1zwdA7 ILE 3 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1zwdA7 ILE 3 HD13 -0.07 0.01 0.02 -0.04 0.88 0.79 1zwdA7 GLN 4 H 0.00 0.02 -0.36 -0.55 8.47 7.59 1zwdA7 GLN 4 HA 0.05 0.03 0.87 -0.75 4.36 4.56 1zwdA7 GLN 4 HB2 -0.02 0.22 0.12 -0.04 2.15 2.43 1zwdA7 GLN 4 HB3 -0.00 -0.06 -0.09 -0.04 2.02 1.83 1zwdA7 GLN 4 HG2 -0.02 0.08 -0.32 -0.04 2.40 2.10 1zwdA7 GLN 4 HG3 -0.04 -0.02 -0.06 -0.04 2.39 2.23 1zwdA7 GLN 4 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 1zwdA7 GLN 4 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1zwdA7 LEU 5 H 0.02 -0.05 -0.27 -0.55 8.37 7.53 1zwdA7 LEU 5 HA 0.06 0.02 0.40 -0.75 4.35 4.07 1zwdA7 LEU 5 HB2 0.02 0.25 0.28 -0.04 1.64 2.16 1zwdA7 LEU 5 HB3 0.03 -0.02 0.16 -0.04 1.64 1.77 1zwdA7 LEU 5 HG 0.08 -0.01 -0.01 -0.04 1.64 1.65 1zwdA7 LEU 5 HD13 0.03 0.01 0.00 -0.04 0.93 0.92 1zwdA7 LEU 5 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1zwdA7 MET 6 H 0.06 0.19 -0.26 -0.55 8.47 7.92 1zwdA7 MET 6 HA 0.08 0.19 0.66 -0.75 4.52 4.70 1zwdA7 MET 6 HB2 0.04 -0.05 -0.15 -0.04 2.15 1.95 1zwdA7 MET 6 HB3 0.05 0.00 0.16 -0.04 2.03 2.20 1zwdA7 MET 6 HG2 0.04 0.01 0.04 -0.04 2.63 2.67 1zwdA7 MET 6 HG3 0.02 0.04 0.05 -0.04 2.56 2.63 1zwdA7 MET 6 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1zwdA7 HIS 7 H 0.09 0.25 -0.31 -0.55 8.41 7.89 1zwdA7 HIS 7 HA 0.00 0.10 0.60 -0.75 4.63 4.58 1zwdA7 HIS 7 HB2 0.00 0.01 -0.27 -0.04 3.26 2.96 1zwdA7 HIS 7 HB3 -0.01 0.20 0.14 -0.04 3.20 3.49 1zwdA7 HIS 7 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1zwdA7 HIS 7 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 1zwdA7 ASN 8 H 0.09 0.17 0.23 -0.55 8.53 8.47 1zwdA7 ASN 8 HA -0.07 0.13 0.81 -0.75 4.76 4.89 1zwdA7 ASN 8 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.84 1zwdA7 ASN 8 HB3 0.02 0.06 -0.09 -0.04 2.79 2.75 1zwdA7 ASN 8 HD21 -0.01 -0.01 -0.27 -0.04 7.03 6.70 1zwdA7 ASN 8 HD22 0.01 -0.05 -0.11 -0.04 7.74 7.55 1zwdA7 LEU 9 H -0.08 0.09 0.11 -0.55 8.37 7.94 1zwdA7 LEU 9 HA -0.14 0.00 0.34 -0.75 4.35 3.80 1zwdA7 LEU 9 HB2 -0.07 0.09 -0.37 -0.04 1.64 1.24 1zwdA7 LEU 9 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.46 1zwdA7 LEU 9 HG -0.10 -0.02 0.06 -0.04 1.64 1.55 1zwdA7 LEU 9 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.79 1zwdA7 LEU 9 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1zwdA7 GLY 10 H -0.26 0.15 0.02 -0.55 8.43 7.79 1zwdA7 GLY 10 HA2 -0.63 0.25 0.75 -0.51 4.01 3.87 1zwdA7 GLY 10 HA3 -0.49 -0.01 0.31 -0.51 4.01 3.31 1zwdA7 LYS 11 H -0.31 0.49 -0.27 -0.55 8.42 7.77 1zwdA7 LYS 11 HA -0.14 0.10 0.46 -0.75 4.32 3.98 1zwdA7 LYS 11 HB2 -0.06 -0.01 0.08 -0.04 1.87 1.85 1zwdA7 LYS 11 HB3 -0.09 -0.01 0.01 -0.04 1.79 1.66 1zwdA7 LYS 11 HG2 -0.03 -0.03 -0.50 -0.04 1.46 0.86 1zwdA7 LYS 11 HG3 -0.11 0.01 0.03 -0.04 1.46 1.35 1zwdA7 LYS 11 HD2 -0.01 -0.03 -0.17 -0.04 1.69 1.44 1zwdA7 LYS 11 HD3 0.02 0.02 -0.05 -0.04 1.68 1.62 1zwdA7 LYS 11 HE2 0.13 0.01 0.04 -0.04 2.99 3.12 1zwdA7 LYS 11 HE3 0.16 -0.01 -0.13 -0.04 2.99 2.96 1zwdA7 HIS 12 H -0.78 0.08 -0.54 -0.55 8.41 6.63 1zwdA7 HIS 12 HA -0.03 0.15 0.67 -0.75 4.63 4.67 1zwdA7 HIS 12 HB2 -0.02 -0.03 0.17 -0.04 3.26 3.34 1zwdA7 HIS 12 HB3 -0.02 0.04 0.04 -0.04 3.20 3.21 1zwdA7 HIS 12 HD2 -0.03 0.21 0.11 -0.04 6.97 7.21 1zwdA7 HIS 12 HE1 -0.09 -0.02 -0.05 -0.04 7.75 7.54 1zwdA7 LEU 13 H -0.17 0.48 -0.64 -0.55 8.37 7.49 1zwdA7 LEU 13 HA -0.02 -0.08 0.60 -0.75 4.35 4.10 1zwdA7 LEU 13 HB2 -0.37 -0.12 -0.13 -0.04 1.64 0.98 1zwdA7 LEU 13 HB3 -0.26 0.02 -0.07 -0.04 1.64 1.28 1zwdA7 LEU 13 HG -0.04 -0.24 -0.31 -0.04 1.64 1.01 1zwdA7 LEU 13 HD13 0.02 0.04 -0.03 -0.04 0.93 0.93 1zwdA7 LEU 13 HD23 -0.73 -0.03 -0.05 -0.04 0.89 0.04 1zwdA7 ASN 14 H -0.01 -0.16 -0.02 -0.55 8.53 7.79 1zwdA7 ASN 14 HA -0.04 0.19 0.53 -0.75 4.76 4.68 1zwdA7 ASN 14 HB2 -0.03 0.30 -0.16 -0.04 2.88 2.95 1zwdA7 ASN 14 HB3 -0.01 -0.17 -0.04 -0.04 2.79 2.52 1zwdA7 ASN 14 HD21 -0.03 0.09 0.09 -0.04 7.03 7.14 1zwdA7 ASN 14 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69 1zwdA7 SER 15 H 0.01 -0.04 0.16 -0.55 8.46 8.05 1zwdA7 SER 15 HA 0.03 0.27 0.84 -0.75 4.49 4.87 1zwdA7 SER 15 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 1zwdA7 SER 15 HB3 0.01 0.15 -0.05 -0.04 3.93 4.00 1zwdA7 MET 16 H 0.03 0.18 0.21 -0.55 8.47 8.34 1zwdA7 MET 16 HA 0.04 0.20 0.69 -0.75 4.52 4.69 1zwdA7 MET 16 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 1zwdA7 MET 16 HB3 0.03 0.06 0.08 -0.04 2.03 2.15 1zwdA7 MET 16 HG2 0.03 0.02 0.14 -0.04 2.63 2.77 1zwdA7 MET 16 HG3 0.02 0.01 0.16 -0.04 2.56 2.71 1zwdA7 MET 16 HE3 0.01 0.01 0.02 -0.04 2.10 2.11 1zwdA7 GLU 17 H 0.05 -0.10 -0.19 -0.55 8.60 7.81 1zwdA7 GLU 17 HA 0.09 0.26 0.85 -0.75 4.29 4.73 1zwdA7 GLU 17 HB2 0.05 -0.13 0.18 -0.04 2.09 2.15 1zwdA7 GLU 17 HB3 0.10 0.19 0.20 -0.04 1.99 2.44 1zwdA7 GLU 17 HG2 0.05 0.21 -0.05 -0.04 2.34 2.51 1zwdA7 GLU 17 HG3 0.04 -0.08 -0.25 -0.04 2.34 2.01 1zwdA7 ARG 18 H 0.11 0.21 -0.32 -0.55 8.46 7.91 1zwdA7 ARG 18 HA 0.48 0.16 0.57 -0.75 4.34 4.80 1zwdA7 ARG 18 HB2 0.15 0.13 -0.00 -0.04 1.90 2.14 1zwdA7 ARG 18 HB3 0.32 0.07 0.03 -0.04 1.80 2.17 1zwdA7 ARG 18 HG2 0.07 -0.41 -0.32 -0.04 1.67 0.97 1zwdA7 ARG 18 HG3 0.07 0.18 -0.24 -0.04 1.67 1.64 1zwdA7 ARG 18 HD2 0.05 0.14 -0.07 -0.04 3.22 3.30 1zwdA7 ARG 18 HD3 0.13 -0.00 -0.05 -0.04 3.22 3.26 1zwdA7 VAL 19 H 0.12 0.05 -0.14 -0.55 8.24 7.72 1zwdA7 VAL 19 HA 0.02 0.19 0.63 -0.75 4.13 4.21 1zwdA7 VAL 19 HB 0.02 0.07 0.08 -0.04 2.12 2.25 1zwdA7 VAL 19 HG13 0.05 0.04 0.09 -0.04 0.97 1.11 1zwdA7 VAL 19 HG23 0.01 0.02 -0.08 -0.04 0.95 0.87 1zwdA7 GLU 20 H 0.09 0.08 -0.15 -0.55 8.60 8.07 1zwdA7 GLU 20 HA 0.03 0.12 0.40 -0.75 4.29 4.09 1zwdA7 GLU 20 HB2 0.09 0.01 0.07 -0.04 2.09 2.23 1zwdA7 GLU 20 HB3 0.06 0.05 0.09 -0.04 1.99 2.14 1zwdA7 GLU 20 HG2 0.03 -0.03 0.00 -0.04 2.34 2.31 1zwdA7 GLU 20 HG3 0.05 0.15 0.15 -0.04 2.34 2.64 1zwdA7 TRP 21 H 0.27 -0.15 -1.03 -0.55 7.97 6.51 1zwdA7 TRP 21 HA 0.03 0.10 0.37 -0.75 4.62 4.36 1zwdA7 TRP 21 HB2 0.02 0.22 0.30 -0.04 3.23 3.73 1zwdA7 TRP 21 HB3 0.01 -0.28 0.09 -0.04 3.23 3.01 1zwdA7 TRP 21 HD1 -0.00 -0.05 0.14 -0.04 7.22 7.27 1zwdA7 TRP 21 HE1 -0.00 0.00 0.00 -0.04 10.20 10.16 1zwdA7 TRP 21 HE3 0.02 -0.00 -0.18 -0.04 7.59 7.39 1zwdA7 TRP 21 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.37 1zwdA7 TRP 21 HZ3 0.02 0.02 -0.13 -0.04 7.13 7.00 1zwdA7 TRP 21 HH2 0.00 0.03 -0.06 -0.04 7.19 7.12 1zwdA7 LEU 22 H -0.37 0.43 -0.07 -0.55 8.37 7.81 1zwdA7 LEU 22 HA -1.21 0.02 0.34 -0.75 4.35 2.74 1zwdA7 LEU 22 HB2 -0.51 -0.02 0.10 -0.04 1.64 1.17 1zwdA7 LEU 22 HB3 -0.77 0.07 0.17 -0.04 1.64 1.06 1zwdA7 LEU 22 HG -0.18 0.17 -0.00 -0.04 1.64 1.58 1zwdA7 LEU 22 HD13 -0.16 -0.02 -0.20 -0.04 0.93 0.51 1zwdA7 LEU 22 HD23 -0.12 0.03 0.10 -0.04 0.89 0.86 1zwdA7 ARG 23 H -0.09 0.16 -0.91 -0.55 8.46 7.06 1zwdA7 ARG 23 HA -0.11 0.02 0.39 -0.75 4.34 3.89 1zwdA7 ARG 23 HB2 -0.01 0.20 0.11 -0.04 1.90 2.17 1zwdA7 ARG 23 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 1zwdA7 ARG 23 HG2 -0.06 -0.03 0.01 -0.04 1.67 1.55 1zwdA7 ARG 23 HG3 -0.02 -0.00 -0.04 -0.04 1.67 1.57 1zwdA7 ARG 23 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.14 1zwdA7 ARG 23 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.10 1zwdA7 LYS 24 H 0.00 0.54 -0.14 -0.55 8.42 8.27 1zwdA7 LYS 24 HA -0.03 0.02 0.51 -0.75 4.32 4.07 1zwdA7 LYS 24 HB2 0.08 0.08 0.16 -0.04 1.87 2.15 1zwdA7 LYS 24 HB3 0.16 0.05 0.03 -0.04 1.79 1.98 1zwdA7 LYS 24 HG2 0.02 -0.07 0.10 -0.04 1.46 1.47 1zwdA7 LYS 24 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1zwdA7 LYS 24 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.67 1zwdA7 LYS 24 HD3 0.11 0.02 -0.01 -0.04 1.68 1.75 1zwdA7 LYS 24 HE2 0.10 0.01 -0.07 -0.04 2.99 2.99 1zwdA7 LYS 24 HE3 0.13 0.02 -0.22 -0.04 2.99 2.88 1zwdA7 LYS 25 H -0.19 0.25 -0.40 -0.55 8.42 7.53 1zwdA7 LYS 25 HA -0.04 0.03 0.36 -0.75 4.32 3.91 1zwdA7 LYS 25 HB2 -0.41 0.28 0.20 -0.04 1.87 1.90 1zwdA7 LYS 25 HB3 -0.24 -0.02 -0.03 -0.04 1.79 1.46 1zwdA7 LYS 25 HG2 -0.30 0.00 -0.01 -0.04 1.46 1.12 1zwdA7 LYS 25 HG3 -1.65 -0.03 -0.07 -0.04 1.46 -0.33 1zwdA7 LYS 25 HD2 -0.28 0.01 -0.00 -0.04 1.69 1.38 1zwdA7 LYS 25 HD3 -0.30 -0.01 -0.02 -0.04 1.68 1.31 1zwdA7 LYS 25 HE2 -0.49 -0.01 0.00 -0.04 2.99 2.45 1zwdA7 LYS 25 HE3 -1.79 -0.07 0.01 -0.04 2.99 1.10 1zwdA7 LEU 26 H -0.14 0.34 -0.27 -0.55 8.37 7.76 1zwdA7 LEU 26 HA -0.03 0.06 0.49 -0.75 4.35 4.12 1zwdA7 LEU 26 HB2 -0.14 0.13 0.13 -0.04 1.64 1.73 1zwdA7 LEU 26 HB3 -0.22 -0.00 -0.04 -0.04 1.64 1.34 1zwdA7 LEU 26 HG -0.06 -0.01 0.01 -0.04 1.64 1.53 1zwdA7 LEU 26 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 1zwdA7 LEU 26 HD23 0.10 -0.01 0.05 -0.04 0.89 0.98 1zwdA7 GLN 27 H -0.12 0.25 -0.21 -0.55 8.47 7.85 1zwdA7 GLN 27 HA -0.18 0.01 0.41 -0.75 4.36 3.85 1zwdA7 GLN 27 HB2 -0.09 -0.03 0.10 -0.04 2.15 2.08 1zwdA7 GLN 27 HB3 -0.12 0.02 0.12 -0.04 2.02 1.99 1zwdA7 GLN 27 HG2 -0.04 -0.06 0.07 -0.04 2.40 2.34 1zwdA7 GLN 27 HG3 -0.03 0.26 -0.04 -0.04 2.39 2.54 1zwdA7 GLN 27 HE21 -0.01 0.05 -0.44 -0.04 6.97 6.53 1zwdA7 GLN 27 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 1zwdA7 ASP 28 H -0.03 0.28 -0.63 -0.55 8.40 7.47 1zwdA7 ASP 28 HA -0.00 0.04 0.37 -0.75 4.63 4.29 1zwdA7 ASP 28 HB2 0.01 0.22 0.13 -0.04 2.71 3.03 1zwdA7 ASP 28 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.62 1zwdA7 VAL 29 H -0.00 0.26 -0.15 -0.55 8.24 7.80 1zwdA7 VAL 29 HA -0.05 0.13 0.56 -0.75 4.13 4.03 1zwdA7 VAL 29 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 1zwdA7 VAL 29 HG13 0.01 0.05 0.01 -0.04 0.97 1.00 1zwdA7 VAL 29 HG23 0.11 -0.01 -0.02 -0.04 0.95 0.99 1zwdA7 HIS 30 H 0.01 0.24 -0.19 -0.55 8.41 7.93 1zwdA7 HIS 30 HA -0.80 0.06 0.30 -0.75 4.63 3.43 1zwdA7 HIS 30 HB2 -0.18 0.02 0.13 -0.04 3.26 3.19 1zwdA7 HIS 30 HB3 -0.19 -0.15 -0.03 -0.04 3.20 2.78 1zwdA7 HIS 30 HD2 -0.07 -0.06 0.01 -0.04 6.97 6.80 1zwdA7 HIS 30 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.60 1zwdA7 ASN 31 H -0.17 0.29 -0.66 -0.55 8.53 7.45 1zwdA7 ASN 31 HA -0.07 0.11 0.55 -0.75 4.76 4.59 1zwdA7 ASN 31 HB2 -0.01 -0.07 0.20 -0.04 2.88 2.95 1zwdA7 ASN 31 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.76 1zwdA7 ASN 31 HD21 -0.01 0.09 0.09 -0.04 7.03 7.16 1zwdA7 ASN 31 HD22 -0.01 -0.10 0.00 -0.04 7.74 7.59 1zwdA7 PHE 32 H -0.49 0.41 -0.65 -0.55 8.34 7.06 1zwdA7 PHE 32 HA 0.00 0.15 0.71 -0.75 4.62 4.73 1zwdA7 PHE 32 HB2 -0.01 -0.06 0.17 -0.04 3.15 3.21 1zwdA7 PHE 32 HB3 -0.01 0.03 0.05 -0.04 3.06 3.10 1zwdA7 PHE 32 HD2 -0.03 -0.08 -0.18 -0.04 7.28 6.95 1zwdA7 PHE 32 HE2 -0.09 -0.08 -0.06 -0.04 7.38 7.10 1zwdA7 PHE 32 HZ -0.18 -0.06 -0.04 -0.04 7.32 7.00 1zwdA7 VAL 33 H 0.13 0.26 -0.55 -0.55 8.24 7.53 1zwdA7 VAL 33 HA 0.08 0.00 0.25 -0.75 4.13 3.71 1zwdA7 VAL 33 HB 0.06 0.17 0.31 -0.04 2.12 2.62 1zwdA7 VAL 33 HG13 0.03 -0.02 0.11 -0.04 0.97 1.05 1zwdA7 VAL 33 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.73 1zwdA7 ALA 34 H 0.17 0.07 -0.16 -0.55 8.40 7.93 1zwdA7 ALA 34 HA 0.10 0.10 0.55 -0.75 4.34 4.34 1zwdA7 ALA 34 HB3 0.30 0.05 -0.07 -0.04 1.41 1.65 1zwdA7 LEU 35 H 0.11 0.11 0.05 -0.55 8.37 8.10 1zwdA7 LEU 35 HA 0.04 0.22 0.64 -0.75 4.35 4.49 1zwdA7 LEU 35 HB2 0.06 -0.02 0.07 -0.04 1.64 1.70 1zwdA7 LEU 35 HB3 0.07 0.01 0.07 -0.04 1.64 1.75 1zwdA7 LEU 35 HG 0.03 -0.02 -0.01 -0.04 1.64 1.61 1zwdA7 LEU 35 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 1zwdA7 LEU 35 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77