============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 11 0.900 41.866 16.029 2.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a93B1 CYS 3 H 0.00 0.03 0.08 -0.55 8.50 8.07 1a93B1 CYS 3 HA 0.01 0.02 0.19 -0.75 4.58 4.05 1a93B1 CYS 3 HB2 0.01 -0.10 0.01 -0.04 2.97 2.84 1a93B1 CYS 3 HB3 0.01 -0.03 -0.16 -0.04 2.97 2.75 1a93B1 GLY 4 H 0.01 0.07 0.00 -0.55 8.43 7.96 1a93B1 GLY 4 HA2 0.00 0.08 0.35 -0.51 4.01 3.93 1a93B1 GLY 4 HA3 0.01 0.23 0.92 -0.51 4.01 4.66 1a93B1 GLY 5 H 0.01 0.31 -0.07 -0.55 8.43 8.13 1a93B1 GLY 5 HA2 0.01 0.17 0.90 -0.51 4.01 4.57 1a93B1 GLY 5 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1a93B1 MET 6 H 0.01 0.29 -0.12 -0.55 8.47 8.11 1a93B1 MET 6 HA 0.02 0.20 0.52 -0.75 4.52 4.50 1a93B1 MET 6 HB2 0.01 -0.08 0.17 -0.04 2.15 2.21 1a93B1 MET 6 HB3 0.01 0.11 0.02 -0.04 2.03 2.12 1a93B1 MET 6 HG2 0.01 0.10 -0.03 -0.04 2.63 2.67 1a93B1 MET 6 HG3 0.01 -0.15 -0.15 -0.04 2.56 2.23 1a93B1 MET 6 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 1a93B1 ARG 7 H 0.01 0.15 0.11 -0.55 8.46 8.18 1a93B1 ARG 7 HA 0.02 0.15 0.47 -0.75 4.34 4.23 1a93B1 ARG 7 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1a93B1 ARG 7 HB3 0.01 0.07 -0.00 -0.04 1.80 1.84 1a93B1 ARG 7 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 1a93B1 ARG 7 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 1a93B1 ARG 7 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 1a93B1 ARG 7 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1a93B1 ARG 8 H 0.01 0.00 -0.28 -0.55 8.46 7.63 1a93B1 ARG 8 HA -0.00 0.13 0.38 -0.75 4.34 4.09 1a93B1 ARG 8 HB2 -0.00 -0.15 0.07 -0.04 1.90 1.78 1a93B1 ARG 8 HB3 -0.01 0.10 -0.06 -0.04 1.80 1.79 1a93B1 ARG 8 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1a93B1 ARG 8 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 1a93B1 ARG 8 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 1a93B1 ARG 8 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1a93B1 LYS 9 H 0.01 0.24 -0.29 -0.55 8.42 7.83 1a93B1 LYS 9 HA -0.09 0.05 0.40 -0.75 4.32 3.94 1a93B1 LYS 9 HB2 0.06 0.28 0.22 -0.04 1.87 2.39 1a93B1 LYS 9 HB3 0.15 -0.00 -0.01 -0.04 1.79 1.88 1a93B1 LYS 9 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 1a93B1 LYS 9 HG3 -0.00 -0.10 0.09 -0.04 1.46 1.41 1a93B1 LYS 9 HD2 0.04 0.09 0.07 -0.04 1.69 1.86 1a93B1 LYS 9 HD3 0.08 -0.00 0.03 -0.04 1.68 1.75 1a93B1 LYS 9 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 1a93B1 LYS 9 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1a93B1 ASN 10 H 0.06 0.39 -0.30 -0.55 8.53 8.14 1a93B1 ASN 10 HA 0.20 0.04 0.41 -0.75 4.76 4.66 1a93B1 ASN 10 HB2 0.04 0.02 0.21 -0.04 2.88 3.11 1a93B1 ASN 10 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.77 1a93B1 ASN 10 HD21 0.03 -0.08 -0.10 -0.04 7.03 6.84 1a93B1 ASN 10 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1a93B1 ASP 11 H 0.02 0.57 -0.26 -0.55 8.40 8.19 1a93B1 ASP 11 HA 0.02 0.01 0.45 -0.75 4.63 4.35 1a93B1 ASP 11 HB2 0.01 0.18 0.19 -0.04 2.71 3.05 1a93B1 ASP 11 HB3 -0.01 0.05 0.13 -0.04 2.70 2.83 1a93B1 THR 12 H -0.04 0.56 -0.09 -0.55 8.28 8.16 1a93B1 THR 12 HA -0.05 0.02 0.43 -0.75 4.39 4.04 1a93B1 THR 12 HB -0.17 -0.02 -0.00 -0.04 4.32 4.09 1a93B1 THR 12 HG23 -0.06 0.00 0.04 -0.04 1.22 1.16 1a93B1 HIS 13 H -0.05 0.51 -0.29 -0.55 8.41 8.04 1a93B1 HIS 13 HA 0.00 0.02 0.44 -0.75 4.63 4.33 1a93B1 HIS 13 HB2 0.00 0.13 0.24 -0.04 3.26 3.59 1a93B1 HIS 13 HB3 0.00 -0.05 0.01 -0.04 3.20 3.12 1a93B1 HIS 13 HD2 0.00 -0.03 0.04 -0.04 6.97 6.93 1a93B1 HIS 13 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1a93B1 GLN 14 H 0.09 0.62 -0.05 -0.55 8.47 8.58 1a93B1 GLN 14 HA 0.05 -0.01 0.45 -0.75 4.36 4.09 1a93B1 GLN 14 HB2 0.03 0.15 0.23 -0.04 2.15 2.52 1a93B1 GLN 14 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1a93B1 GLN 14 HG2 0.03 -0.05 0.08 -0.04 2.40 2.42 1a93B1 GLN 14 HG3 0.04 0.06 0.08 -0.04 2.39 2.54 1a93B1 GLN 14 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1a93B1 GLN 14 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1a93B1 GLN 15 H 0.02 0.56 -0.19 -0.55 8.47 8.31 1a93B1 GLN 15 HA 0.01 0.01 0.40 -0.75 4.36 4.03 1a93B1 GLN 15 HB2 -0.00 0.15 0.15 -0.04 2.15 2.41 1a93B1 GLN 15 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1a93B1 GLN 15 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.30 1a93B1 GLN 15 HG3 0.00 -0.03 0.05 -0.04 2.39 2.37 1a93B1 GLN 15 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1a93B1 GLN 15 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1a93B1 ASP 16 H 0.00 0.70 -0.04 -0.55 8.40 8.52 1a93B1 ASP 16 HA 0.00 0.01 0.41 -0.75 4.63 4.30 1a93B1 ASP 16 HB2 -0.01 0.16 0.19 -0.04 2.71 3.00 1a93B1 ASP 16 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 1a93B1 ILE 17 H 0.04 0.63 -0.22 -0.55 8.25 8.15 1a93B1 ILE 17 HA 0.03 0.01 0.46 -0.75 4.18 3.93 1a93B1 ILE 17 HB 0.04 0.09 0.30 -0.04 1.89 2.28 1a93B1 ILE 17 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 1a93B1 ILE 17 HG13 0.07 0.09 0.10 -0.04 1.21 1.43 1a93B1 ILE 17 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 1a93B1 ILE 17 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 1a93B1 ASP 18 H 0.02 0.60 0.16 -0.55 8.40 8.63 1a93B1 ASP 18 HA 0.01 -0.04 0.37 -0.75 4.63 4.22 1a93B1 ASP 18 HB2 0.01 0.27 0.19 -0.04 2.71 3.15 1a93B1 ASP 18 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.64 1a93B1 ASP 19 H 0.01 0.38 -0.76 -0.55 8.40 7.49 1a93B1 ASP 19 HA 0.00 0.01 0.53 -0.75 4.63 4.42 1a93B1 ASP 19 HB2 0.00 0.14 0.12 -0.04 2.71 2.93 1a93B1 ASP 19 HB3 0.01 0.10 0.13 -0.04 2.70 2.90 1a93B1 LEU 20 H 0.01 0.62 0.05 -0.55 8.37 8.50 1a93B1 LEU 20 HA 0.01 -0.00 0.53 -0.75 4.35 4.13 1a93B1 LEU 20 HB2 0.01 0.14 0.32 -0.04 1.64 2.07 1a93B1 LEU 20 HB3 0.01 -0.09 0.06 -0.04 1.64 1.58 1a93B1 LEU 20 HG 0.01 0.13 0.19 -0.04 1.64 1.94 1a93B1 LEU 20 HD13 0.02 -0.05 -0.02 -0.04 0.93 0.83 1a93B1 LEU 20 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 1a93B1 LYS 21 H 0.01 0.58 -0.04 -0.55 8.42 8.41 1a93B1 LYS 21 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1a93B1 LYS 21 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 1a93B1 LYS 21 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 1a93B1 LYS 21 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 1a93B1 LYS 21 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1a93B1 LYS 21 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1a93B1 LYS 21 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1a93B1 LYS 21 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1a93B1 LYS 21 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1a93B1 ARG 22 H 0.00 0.36 -0.43 -0.55 8.46 7.85 1a93B1 ARG 22 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1a93B1 ARG 22 HB2 0.00 0.23 0.22 -0.04 1.90 2.31 1a93B1 ARG 22 HB3 0.00 0.08 0.10 -0.04 1.80 1.94 1a93B1 ARG 22 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1a93B1 ARG 22 HG3 0.00 -0.05 0.11 -0.04 1.67 1.70 1a93B1 ARG 22 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1a93B1 ARG 22 HD3 0.00 0.07 0.03 -0.04 3.22 3.28 1a93B1 GLN 23 H 0.00 0.48 -0.15 -0.55 8.47 8.25 1a93B1 GLN 23 HA 0.00 0.04 0.52 -0.75 4.36 4.17 1a93B1 GLN 23 HB2 0.00 0.13 0.27 -0.04 2.15 2.51 1a93B1 GLN 23 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 1a93B1 GLN 23 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 1a93B1 GLN 23 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 1a93B1 GLN 23 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1a93B1 GLN 23 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1a93B1 ASN 24 H 0.00 0.78 0.03 -0.55 8.53 8.79 1a93B1 ASN 24 HA 0.00 0.01 0.45 -0.75 4.76 4.47 1a93B1 ASN 24 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 1a93B1 ASN 24 HB3 0.00 -0.05 0.06 -0.04 2.79 2.77 1a93B1 ASN 24 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1a93B1 ASN 24 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1a93B1 ALA 25 H 0.00 0.43 -0.42 -0.55 8.40 7.87 1a93B1 ALA 25 HA 0.00 0.00 0.43 -0.75 4.34 4.02 1a93B1 ALA 25 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1a93B1 LEU 26 H 0.00 0.50 -0.05 -0.55 8.37 8.27 1a93B1 LEU 26 HA 0.00 0.02 0.40 -0.75 4.35 4.02 1a93B1 LEU 26 HB2 0.00 0.12 0.18 -0.04 1.64 1.91 1a93B1 LEU 26 HB3 0.00 -0.03 0.01 -0.04 1.64 1.59 1a93B1 LEU 26 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 1a93B1 LEU 26 HD13 0.00 -0.00 0.10 -0.04 0.93 0.99 1a93B1 LEU 26 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1a93B1 LEU 27 H 0.00 0.41 -0.42 -0.55 8.37 7.81 1a93B1 LEU 27 HA 0.00 0.04 0.46 -0.75 4.35 4.10 1a93B1 LEU 27 HB2 0.00 0.03 0.25 -0.04 1.64 1.89 1a93B1 LEU 27 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 1a93B1 LEU 27 HG 0.00 0.06 0.06 -0.04 1.64 1.72 1a93B1 LEU 27 HD13 0.00 -0.04 -0.16 -0.04 0.93 0.70 1a93B1 LEU 27 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1a93B1 GLU 28 H 0.00 0.84 0.10 -0.55 8.60 9.00 1a93B1 GLU 28 HA 0.00 0.00 0.43 -0.75 4.29 3.97 1a93B1 GLU 28 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 1a93B1 GLU 28 HB3 0.00 0.07 0.17 -0.04 1.99 2.20 1a93B1 GLU 28 HG2 0.00 0.00 -0.12 -0.04 2.34 2.18 1a93B1 GLU 28 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1a93B1 GLN 29 H 0.00 0.69 -0.16 -0.55 8.47 8.45 1a93B1 GLN 29 HA 0.00 -0.01 0.37 -0.75 4.36 3.97 1a93B1 GLN 29 HB2 0.00 0.21 0.13 -0.04 2.15 2.45 1a93B1 GLN 29 HB3 0.00 0.06 0.01 -0.04 2.02 2.06 1a93B1 GLN 29 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 1a93B1 GLN 29 HG3 0.00 -0.04 0.08 -0.04 2.39 2.39 1a93B1 GLN 29 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1a93B1 GLN 29 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1a93B1 GLN 30 H 0.00 0.35 -0.56 -0.55 8.47 7.72 1a93B1 GLN 30 HA 0.00 0.06 0.70 -0.75 4.36 4.38 1a93B1 GLN 30 HB2 0.00 0.12 0.15 -0.04 2.15 2.39 1a93B1 GLN 30 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 1a93B1 GLN 30 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 1a93B1 GLN 30 HG3 0.00 -0.03 0.11 -0.04 2.39 2.42 1a93B1 GLN 30 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1a93B1 GLN 30 HE22 0.00 -0.03 0.00 -0.04 7.69 7.62 1a93B1 VAL 31 H 0.00 0.61 0.12 -0.55 8.24 8.42 1a93B1 VAL 31 HA 0.00 0.07 0.50 -0.75 4.13 3.95 1a93B1 VAL 31 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 1a93B1 VAL 31 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 1a93B1 VAL 31 HG23 0.00 -0.04 -0.05 -0.04 0.95 0.81 1a93B1 ARG 32 H 0.00 0.75 -0.09 -0.55 8.46 8.57 1a93B1 ARG 32 HA 0.00 0.02 0.40 -0.75 4.34 4.00 1a93B1 ARG 32 HB2 0.00 0.15 0.09 -0.04 1.90 2.10 1a93B1 ARG 32 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 1a93B1 ARG 32 HG2 0.00 -0.00 0.05 -0.04 1.67 1.68 1a93B1 ARG 32 HG3 0.00 -0.05 0.02 -0.04 1.67 1.60 1a93B1 ARG 32 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1a93B1 ARG 32 HD3 0.00 0.02 -0.06 -0.04 3.22 3.13 1a93B1 ALA 33 H 0.00 0.20 -0.44 -0.55 8.40 7.61 1a93B1 ALA 33 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1a93B1 ALA 33 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1a93B1 LEU 34 H 0.00 0.29 -0.43 -0.55 8.37 7.68 1a93B1 LEU 34 HA 0.00 0.14 0.62 -0.75 4.35 4.36 1a93B1 LEU 34 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 1a93B1 LEU 34 HB3 0.00 -0.06 0.07 -0.04 1.64 1.61 1a93B1 LEU 34 HG 0.00 0.02 -0.05 -0.04 1.64 1.57 1a93B1 LEU 34 HD13 0.00 0.05 -0.07 -0.04 0.93 0.86 1a93B1 LEU 34 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82