============================================================================= 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 -0.686 10.458 -14.716 -99.200 -91.000 HIS 11 0.900 -6.491 6.391 1.769 -99.200 -91.000 TRP 20 1.040 1.914 0.907 -0.552 -99.200 -91.000 TRP6 20 1.020 0.380 0.543 1.235 -99.200 -91.000 HIS 29 0.900 11.929 0.506 11.198 -99.200 -91.000 PHE 31 1.000 5.336 -8.755 14.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zweA10 GLU 1 HA 0.02 -0.02 0.19 -0.75 4.29 3.72 1zweA10 GLU 1 HB2 0.01 -0.06 0.07 -0.04 2.09 2.06 1zweA10 GLU 1 HB3 -0.02 -0.00 -0.06 -0.04 1.99 1.87 1zweA10 GLU 1 HG2 -0.00 0.00 0.01 -0.04 2.34 2.30 1zweA10 GLU 1 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1zweA10 ILE 2 H 0.04 0.19 0.01 -0.55 8.25 7.94 1zweA10 ILE 2 HA 0.18 0.14 0.84 -0.75 4.18 4.59 1zweA10 ILE 2 HB 0.03 -0.00 0.17 -0.04 1.89 2.05 1zweA10 ILE 2 HG12 -0.03 -0.05 -0.22 -0.04 1.49 1.15 1zweA10 ILE 2 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.09 1zweA10 ILE 2 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 1zweA10 ILE 2 HD13 -0.21 0.05 -0.11 -0.04 0.88 0.58 1zweA10 GLN 3 H 0.25 0.29 -0.17 -0.55 8.47 8.29 1zweA10 GLN 3 HA 0.03 0.13 0.64 -0.75 4.36 4.41 1zweA10 GLN 3 HB2 -0.00 -0.05 0.16 -0.04 2.15 2.22 1zweA10 GLN 3 HB3 0.03 0.06 -0.12 -0.04 2.02 1.96 1zweA10 GLN 3 HG2 0.00 0.23 -0.01 -0.04 2.40 2.58 1zweA10 GLN 3 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 1zweA10 GLN 3 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.82 1zweA10 GLN 3 HE22 0.03 0.08 -0.08 -0.04 7.69 7.67 1zweA10 LEU 4 H 0.05 0.13 -0.10 -0.55 8.37 7.91 1zweA10 LEU 4 HA -0.06 0.01 0.36 -0.75 4.35 3.89 1zweA10 LEU 4 HB2 -0.06 0.14 -0.21 -0.04 1.64 1.47 1zweA10 LEU 4 HB3 -0.09 0.00 0.13 -0.04 1.64 1.64 1zweA10 LEU 4 HG -0.03 0.01 -0.02 -0.04 1.64 1.56 1zweA10 LEU 4 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 1zweA10 LEU 4 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1zweA10 MET 5 H -0.19 0.50 0.26 -0.55 8.47 8.49 1zweA10 MET 5 HA -0.31 0.06 0.63 -0.75 4.52 4.15 1zweA10 MET 5 HB2 -0.12 0.05 0.13 -0.04 2.15 2.17 1zweA10 MET 5 HB3 -0.11 0.00 -0.11 -0.04 2.03 1.77 1zweA10 MET 5 HG2 -0.08 0.01 -0.01 -0.04 2.63 2.51 1zweA10 MET 5 HG3 -0.11 0.02 -0.00 -0.04 2.56 2.42 1zweA10 MET 5 HE3 -0.08 0.01 -0.17 -0.04 2.10 1.81 1zweA10 HIS 6 H -0.17 0.07 0.09 -0.55 8.41 7.86 1zweA10 HIS 6 HA -0.01 0.23 0.81 -0.75 4.63 4.91 1zweA10 HIS 6 HB2 -0.00 -0.09 0.11 -0.04 3.26 3.24 1zweA10 HIS 6 HB3 -0.00 0.08 0.04 -0.04 3.20 3.27 1zweA10 HIS 6 HD2 -0.00 0.18 -0.10 -0.04 6.97 7.01 1zweA10 HIS 6 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1zweA10 ASN 7 H 0.09 0.11 0.17 -0.55 8.53 8.35 1zweA10 ASN 7 HA 0.03 0.17 0.87 -0.75 4.76 5.08 1zweA10 ASN 7 HB2 0.05 0.03 0.00 -0.04 2.88 2.93 1zweA10 ASN 7 HB3 0.04 0.00 0.13 -0.04 2.79 2.92 1zweA10 ASN 7 HD21 0.03 0.05 -0.00 -0.04 7.03 7.07 1zweA10 ASN 7 HD22 0.03 -0.00 -0.00 -0.04 7.74 7.73 1zweA10 LEU 8 H -0.02 0.19 -0.02 -0.55 8.37 7.97 1zweA10 LEU 8 HA -0.04 0.10 0.49 -0.75 4.35 4.14 1zweA10 LEU 8 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 1zweA10 LEU 8 HB3 -0.05 0.10 0.05 -0.04 1.64 1.70 1zweA10 LEU 8 HG -0.04 -0.11 -0.54 -0.04 1.64 0.91 1zweA10 LEU 8 HD13 -0.07 0.01 0.00 -0.04 0.93 0.83 1zweA10 LEU 8 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 1zweA10 GLY 9 H -0.05 0.18 -0.03 -0.55 8.43 7.99 1zweA10 GLY 9 HA2 -0.30 0.12 0.62 -0.51 4.01 3.94 1zweA10 GLY 9 HA3 -0.03 0.03 0.37 -0.51 4.01 3.86 1zweA10 LYS 10 H -0.35 0.51 -0.50 -0.55 8.42 7.52 1zweA10 LYS 10 HA -0.58 0.02 0.42 -0.75 4.32 3.43 1zweA10 LYS 10 HB2 -0.21 0.00 -0.04 -0.04 1.87 1.58 1zweA10 LYS 10 HB3 -0.13 0.14 -0.06 -0.04 1.79 1.70 1zweA10 LYS 10 HG2 -0.04 0.03 -0.20 -0.04 1.46 1.21 1zweA10 LYS 10 HG3 -0.11 -0.15 -0.29 -0.04 1.46 0.87 1zweA10 LYS 10 HD2 0.15 0.05 -0.36 -0.04 1.69 1.49 1zweA10 LYS 10 HD3 0.09 0.01 -0.11 -0.04 1.68 1.64 1zweA10 LYS 10 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1zweA10 LYS 10 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 1zweA10 HIS 11 H -0.59 0.12 0.07 -0.55 8.41 7.46 1zweA10 HIS 11 HA -0.15 0.03 0.35 -0.75 4.63 4.10 1zweA10 HIS 11 HB2 -0.12 0.15 -0.06 -0.04 3.26 3.18 1zweA10 HIS 11 HB3 -0.09 0.02 0.17 -0.04 3.20 3.26 1zweA10 HIS 11 HD2 -0.07 0.01 -0.15 -0.04 6.97 6.72 1zweA10 HIS 11 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 1zweA10 LEU 12 H -0.37 -0.01 -0.12 -0.55 8.37 7.32 1zweA10 LEU 12 HA -0.15 0.21 0.49 -0.75 4.35 4.15 1zweA10 LEU 12 HB2 -0.23 0.04 -0.18 -0.04 1.64 1.23 1zweA10 LEU 12 HB3 -0.09 -0.40 -0.43 -0.04 1.64 0.68 1zweA10 LEU 12 HG -0.34 0.21 -0.18 -0.04 1.64 1.30 1zweA10 LEU 12 HD13 -0.28 0.09 -0.18 -0.04 0.93 0.51 1zweA10 LEU 12 HD23 -1.72 -0.05 -0.31 -0.04 0.89 -1.22 1zweA10 ASN 13 H -0.02 -0.16 -0.04 -0.55 8.53 7.77 1zweA10 ASN 13 HA 0.01 0.28 0.76 -0.75 4.76 5.05 1zweA10 ASN 13 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 1zweA10 ASN 13 HB3 -0.01 0.18 -0.02 -0.04 2.79 2.89 1zweA10 ASN 13 HD21 -0.03 0.21 -0.22 -0.04 7.03 6.95 1zweA10 ASN 13 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.70 1zweA10 SER 14 H 0.01 0.01 0.13 -0.55 8.46 8.07 1zweA10 SER 14 HA 0.04 0.36 0.87 -0.75 4.49 5.00 1zweA10 SER 14 HB2 0.01 -0.10 0.19 -0.04 3.95 4.02 1zweA10 SER 14 HB3 0.02 0.09 0.05 -0.04 3.93 4.05 1zweA10 MET 15 H 0.02 0.18 0.18 -0.55 8.47 8.30 1zweA10 MET 15 HA 0.03 0.15 0.45 -0.75 4.52 4.40 1zweA10 MET 15 HB2 0.02 0.05 0.16 -0.04 2.15 2.33 1zweA10 MET 15 HB3 0.02 0.02 0.09 -0.04 2.03 2.12 1zweA10 MET 15 HG2 0.02 0.03 -0.00 -0.04 2.63 2.65 1zweA10 MET 15 HG3 0.03 -0.02 0.13 -0.04 2.56 2.66 1zweA10 MET 15 HE3 0.02 0.00 0.02 -0.04 2.10 2.09 1zweA10 GLU 16 H 0.02 -0.03 -0.10 -0.55 8.60 7.94 1zweA10 GLU 16 HA 0.04 0.18 0.53 -0.75 4.29 4.29 1zweA10 GLU 16 HB2 -0.03 -0.27 0.12 -0.04 2.09 1.87 1zweA10 GLU 16 HB3 -0.08 0.13 0.03 -0.04 1.99 2.03 1zweA10 GLU 16 HG2 -0.03 0.12 0.04 -0.04 2.34 2.43 1zweA10 GLU 16 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1zweA10 ARG 17 H 0.06 -0.03 -0.63 -0.55 8.46 7.31 1zweA10 ARG 17 HA 0.37 0.10 0.53 -0.75 4.34 4.59 1zweA10 ARG 17 HB2 0.06 -0.27 -0.37 -0.04 1.90 1.28 1zweA10 ARG 17 HB3 0.11 0.20 -0.01 -0.04 1.80 2.06 1zweA10 ARG 17 HG2 0.43 -0.02 -0.02 -0.04 1.67 2.02 1zweA10 ARG 17 HG3 0.06 -0.12 -0.21 -0.04 1.67 1.36 1zweA10 ARG 17 HD2 0.12 0.00 -0.06 -0.04 3.22 3.24 1zweA10 ARG 17 HD3 0.10 0.16 -0.01 -0.04 3.22 3.43 1zweA10 VAL 18 H 0.15 0.04 -0.63 -0.55 8.24 7.25 1zweA10 VAL 18 HA 0.07 0.21 0.78 -0.75 4.13 4.44 1zweA10 VAL 18 HB 0.05 0.12 -0.09 -0.04 2.12 2.16 1zweA10 VAL 18 HG13 0.05 -0.02 0.08 -0.04 0.97 1.04 1zweA10 VAL 18 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 1zweA10 GLU 19 H 0.09 0.28 0.15 -0.55 8.60 8.58 1zweA10 GLU 19 HA 0.03 0.15 0.55 -0.75 4.29 4.27 1zweA10 GLU 19 HB2 0.07 0.10 0.23 -0.04 2.09 2.44 1zweA10 GLU 19 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 1zweA10 GLU 19 HG2 0.03 -0.00 0.04 -0.04 2.34 2.36 1zweA10 GLU 19 HG3 0.03 0.03 0.05 -0.04 2.34 2.42 1zweA10 TRP 20 H 0.25 0.10 -0.05 -0.55 7.97 7.72 1zweA10 TRP 20 HA -0.01 0.09 0.42 -0.75 4.62 4.36 1zweA10 TRP 20 HB2 -0.01 0.07 0.17 -0.04 3.23 3.43 1zweA10 TRP 20 HB3 -0.01 0.00 0.17 -0.04 3.23 3.35 1zweA10 TRP 20 HD1 -0.01 0.00 0.03 -0.04 7.22 7.20 1zweA10 TRP 20 HE1 -0.02 0.11 -0.04 -0.04 10.20 10.21 1zweA10 TRP 20 HE3 -0.01 -0.04 -0.12 -0.04 7.59 7.38 1zweA10 TRP 20 HZ2 -0.04 0.07 -0.05 -0.04 7.44 7.38 1zweA10 TRP 20 HZ3 -0.02 0.04 -0.07 -0.04 7.13 7.04 1zweA10 TRP 20 HH2 -0.05 0.03 -0.04 -0.04 7.19 7.09 1zweA10 LEU 21 H 0.13 0.06 -0.51 -0.55 8.37 7.50 1zweA10 LEU 21 HA -0.85 0.02 0.32 -0.75 4.35 3.09 1zweA10 LEU 21 HB2 -0.03 0.10 -0.11 -0.04 1.64 1.57 1zweA10 LEU 21 HB3 -0.16 0.04 -0.07 -0.04 1.64 1.40 1zweA10 LEU 21 HG -0.06 0.05 -0.03 -0.04 1.64 1.56 1zweA10 LEU 21 HD13 -1.00 -0.02 -0.07 -0.04 0.93 -0.20 1zweA10 LEU 21 HD23 0.45 0.04 -0.13 -0.04 0.89 1.21 1zweA10 ARG 22 H -0.09 0.24 -0.61 -0.55 8.46 7.44 1zweA10 ARG 22 HA -0.10 0.05 0.36 -0.75 4.34 3.89 1zweA10 ARG 22 HB2 -0.04 0.06 0.19 -0.04 1.90 2.07 1zweA10 ARG 22 HB3 -0.05 0.02 0.05 -0.04 1.80 1.79 1zweA10 ARG 22 HG2 -0.05 -0.00 0.02 -0.04 1.67 1.60 1zweA10 ARG 22 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.63 1zweA10 ARG 22 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 1zweA10 ARG 22 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1zweA10 LYS 23 H -0.15 0.29 -0.18 -0.55 8.42 7.83 1zweA10 LYS 23 HA -0.10 0.10 0.55 -0.75 4.32 4.12 1zweA10 LYS 23 HB2 -0.07 0.07 0.15 -0.04 1.87 1.97 1zweA10 LYS 23 HB3 -0.06 -0.01 0.01 -0.04 1.79 1.68 1zweA10 LYS 23 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 1zweA10 LYS 23 HG3 -0.04 0.01 -0.02 -0.04 1.46 1.37 1zweA10 LYS 23 HD2 -0.00 0.08 0.08 -0.04 1.69 1.81 1zweA10 LYS 23 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1zweA10 LYS 23 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1zweA10 LYS 23 HE3 -0.04 -0.07 -0.14 -0.04 2.99 2.70 1zweA10 LYS 24 H -0.51 0.53 -0.03 -0.55 8.42 7.86 1zweA10 LYS 24 HA -0.31 0.04 0.41 -0.75 4.32 3.71 1zweA10 LYS 24 HB2 -1.63 0.02 0.01 -0.04 1.87 0.23 1zweA10 LYS 24 HB3 -1.12 -0.03 0.08 -0.04 1.79 0.68 1zweA10 LYS 24 HG2 -0.96 -0.04 -0.06 -0.04 1.46 0.36 1zweA10 LYS 24 HG3 -0.45 0.02 -0.23 -0.04 1.46 0.77 1zweA10 LYS 24 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.57 1zweA10 LYS 24 HD3 -0.18 -0.03 0.10 -0.04 1.68 1.53 1zweA10 LYS 24 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 1zweA10 LYS 24 HE3 0.28 0.00 -0.00 -0.04 2.99 3.23 1zweA10 LEU 25 H -0.31 0.69 -0.13 -0.55 8.37 8.07 1zweA10 LEU 25 HA -0.15 -0.02 0.29 -0.75 4.35 3.72 1zweA10 LEU 25 HB2 -0.16 0.20 0.10 -0.04 1.64 1.75 1zweA10 LEU 25 HB3 -0.11 0.03 -0.10 -0.04 1.64 1.42 1zweA10 LEU 25 HG -0.11 -0.02 -0.02 -0.04 1.64 1.45 1zweA10 LEU 25 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.78 1zweA10 LEU 25 HD23 -0.21 -0.03 -0.02 -0.04 0.89 0.59 1zweA10 GLN 26 H -0.15 0.22 -0.43 -0.55 8.47 7.56 1zweA10 GLN 26 HA -0.09 0.15 0.40 -0.75 4.36 4.07 1zweA10 GLN 26 HB2 -0.10 0.06 0.15 -0.04 2.15 2.22 1zweA10 GLN 26 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.90 1zweA10 GLN 26 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.31 1zweA10 GLN 26 HG3 -0.09 0.10 0.11 -0.04 2.39 2.47 1zweA10 GLN 26 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.89 1zweA10 GLN 26 HE22 -0.04 -0.06 -0.01 -0.04 7.69 7.54 1zweA10 ASP 27 H -0.15 0.45 -0.21 -0.55 8.40 7.94 1zweA10 ASP 27 HA -0.15 0.00 0.43 -0.75 4.63 4.16 1zweA10 ASP 27 HB2 -0.09 -0.05 0.10 -0.04 2.71 2.63 1zweA10 ASP 27 HB3 -0.14 0.06 0.25 -0.04 2.70 2.83 1zweA10 VAL 28 H -0.14 0.55 -0.25 -0.55 8.24 7.86 1zweA10 VAL 28 HA -0.04 0.10 0.62 -0.75 4.13 4.06 1zweA10 VAL 28 HB -0.04 0.02 0.07 -0.04 2.12 2.13 1zweA10 VAL 28 HG13 0.05 -0.04 0.12 -0.04 0.97 1.06 1zweA10 VAL 28 HG23 -0.05 0.04 -0.01 -0.04 0.95 0.88 1zweA10 HIS 29 H -0.29 0.35 -0.82 -0.55 8.41 7.10 1zweA10 HIS 29 HA -0.02 0.05 0.36 -0.75 4.63 4.27 1zweA10 HIS 29 HB2 0.02 0.04 0.21 -0.04 3.26 3.49 1zweA10 HIS 29 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.12 1zweA10 HIS 29 HD2 0.00 -0.01 -0.24 -0.04 6.97 6.68 1zweA10 HIS 29 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.66 1zweA10 ASN 30 H 0.14 0.47 0.13 -0.55 8.53 8.71 1zweA10 ASN 30 HA 0.09 -0.13 0.39 -0.75 4.76 4.35 1zweA10 ASN 30 HB2 -0.04 0.06 -0.18 -0.04 2.88 2.68 1zweA10 ASN 30 HB3 -0.04 0.25 0.18 -0.04 2.79 3.14 1zweA10 ASN 30 HD21 -0.12 0.12 -0.08 -0.04 7.03 6.92 1zweA10 ASN 30 HD22 -0.19 -0.10 -0.01 -0.04 7.74 7.40 1zweA10 PHE 31 H 0.35 0.07 0.11 -0.55 8.34 8.31 1zweA10 PHE 31 HA 0.00 0.14 0.45 -0.75 4.62 4.46 1zweA10 PHE 31 HB2 -0.01 0.03 0.06 -0.04 3.15 3.20 1zweA10 PHE 31 HB3 -0.00 -0.03 0.08 -0.04 3.06 3.07 1zweA10 PHE 31 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.18 1zweA10 PHE 31 HE2 -0.00 -0.03 -0.08 -0.04 7.38 7.23 1zweA10 PHE 31 HZ -0.00 -0.04 -0.06 -0.04 7.32 7.18 1zweA10 VAL 32 H -0.67 -0.08 -0.25 -0.55 8.24 6.70 1zweA10 VAL 32 HA -0.44 -0.08 0.32 -0.75 4.13 3.17 1zweA10 VAL 32 HB -0.18 0.20 0.26 -0.04 2.12 2.36 1zweA10 VAL 32 HG13 -0.14 -0.01 -0.10 -0.04 0.97 0.68 1zweA10 VAL 32 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.55 1zweA10 ALA 33 H -0.52 0.05 0.09 -0.55 8.40 7.47 1zweA10 ALA 33 HA -0.06 0.08 0.49 -0.75 4.34 4.09 1zweA10 ALA 33 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1zweA10 LEU 34 H 0.07 0.08 0.06 -0.55 8.37 8.03 1zweA10 LEU 34 HA -0.02 0.18 0.51 -0.75 4.35 4.28 1zweA10 LEU 34 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.62 1zweA10 LEU 34 HB3 -0.02 0.11 -0.18 -0.04 1.64 1.51 1zweA10 LEU 34 HG 0.05 -0.07 0.07 -0.04 1.64 1.65 1zweA10 LEU 34 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 1zweA10 LEU 34 HD23 0.02 0.06 -0.07 -0.04 0.89 0.85