============================================================================= 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 27 0.900 53.242 35.487 8.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a93A1 CYS 3 H 0.00 0.14 0.09 -0.55 8.50 8.18 1a93A1 CYS 3 HA 0.00 -0.14 0.25 -0.75 4.58 3.94 1a93A1 CYS 3 HB2 0.00 0.07 0.07 -0.04 2.97 3.07 1a93A1 CYS 3 HB3 0.00 -0.24 -0.01 -0.04 2.97 2.68 1a93A1 GLY 4 H 0.00 0.03 0.14 -0.55 8.43 8.05 1a93A1 GLY 4 HA2 0.00 0.29 0.90 -0.51 4.01 4.69 1a93A1 GLY 4 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1a93A1 GLY 5 H 0.00 0.06 0.12 -0.55 8.43 8.06 1a93A1 GLY 5 HA2 0.00 0.22 0.79 -0.51 4.01 4.51 1a93A1 GLY 5 HA3 0.00 0.14 0.36 -0.51 4.01 3.99 1a93A1 VAL 6 H 0.00 0.15 -0.06 -0.55 8.24 7.77 1a93A1 VAL 6 HA 0.00 0.18 0.53 -0.75 4.13 4.08 1a93A1 VAL 6 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1a93A1 VAL 6 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 1a93A1 VAL 6 HG23 0.00 -0.01 0.08 -0.04 0.95 0.97 1a93A1 GLN 7 H 0.00 0.12 -0.08 -0.55 8.47 7.96 1a93A1 GLN 7 HA 0.00 0.13 0.41 -0.75 4.36 4.14 1a93A1 GLN 7 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1a93A1 GLN 7 HB3 0.00 0.09 -0.04 -0.04 2.02 2.03 1a93A1 GLN 7 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 1a93A1 GLN 7 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 1a93A1 GLN 7 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1a93A1 GLN 7 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 1a93A1 ALA 8 H 0.00 0.04 -0.32 -0.55 8.40 7.58 1a93A1 ALA 8 HA 0.00 0.11 0.38 -0.75 4.34 4.08 1a93A1 ALA 8 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1a93A1 GLU 9 H 0.00 0.38 -0.23 -0.55 8.60 8.20 1a93A1 GLU 9 HA 0.00 0.07 0.46 -0.75 4.29 4.06 1a93A1 GLU 9 HB2 0.00 0.09 0.25 -0.04 2.09 2.39 1a93A1 GLU 9 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1a93A1 GLU 9 HG2 0.00 -0.01 0.06 -0.04 2.34 2.36 1a93A1 GLU 9 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 1a93A1 GLU 10 H 0.00 0.59 -0.16 -0.55 8.60 8.48 1a93A1 GLU 10 HA 0.00 0.04 0.49 -0.75 4.29 4.07 1a93A1 GLU 10 HB2 0.00 0.13 0.15 -0.04 2.09 2.33 1a93A1 GLU 10 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1a93A1 GLU 10 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 1a93A1 GLU 10 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 1a93A1 GLN 11 H 0.00 0.74 -0.09 -0.55 8.47 8.57 1a93A1 GLN 11 HA 0.00 0.01 0.43 -0.75 4.36 4.05 1a93A1 GLN 11 HB2 0.00 0.15 0.16 -0.04 2.15 2.42 1a93A1 GLN 11 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1a93A1 GLN 11 HG2 0.00 -0.02 0.00 -0.04 2.40 2.34 1a93A1 GLN 11 HG3 0.00 -0.03 0.10 -0.04 2.39 2.42 1a93A1 GLN 11 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1a93A1 GLN 11 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.63 1a93A1 LYS 12 H 0.00 0.37 -0.42 -0.55 8.42 7.82 1a93A1 LYS 12 HA 0.00 0.05 0.54 -0.75 4.32 4.16 1a93A1 LYS 12 HB2 0.00 0.11 0.14 -0.04 1.87 2.07 1a93A1 LYS 12 HB3 0.00 0.09 0.11 -0.04 1.79 1.95 1a93A1 LYS 12 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 1a93A1 LYS 12 HG3 0.00 -0.01 0.06 -0.04 1.46 1.46 1a93A1 LYS 12 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1a93A1 LYS 12 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1a93A1 LYS 12 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1a93A1 LYS 12 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1a93A1 LEU 13 H 0.00 0.50 -0.09 -0.55 8.37 8.23 1a93A1 LEU 13 HA 0.00 0.03 0.43 -0.75 4.35 4.06 1a93A1 LEU 13 HB2 -0.00 0.09 0.26 -0.04 1.64 1.95 1a93A1 LEU 13 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1a93A1 LEU 13 HG -0.00 0.06 0.10 -0.04 1.64 1.77 1a93A1 LEU 13 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1a93A1 LEU 13 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1a93A1 ILE 14 H 0.00 0.55 -0.20 -0.55 8.25 8.05 1a93A1 ILE 14 HA 0.00 0.04 0.46 -0.75 4.18 3.93 1a93A1 ILE 14 HB 0.00 0.07 0.15 -0.04 1.89 2.08 1a93A1 ILE 14 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 1a93A1 ILE 14 HG13 0.00 0.09 0.13 -0.04 1.21 1.39 1a93A1 ILE 14 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1a93A1 ILE 14 HD13 0.00 -0.05 -0.09 -0.04 0.88 0.71 1a93A1 SER 15 H 0.00 0.48 -0.07 -0.55 8.46 8.33 1a93A1 SER 15 HA 0.00 0.01 0.41 -0.75 4.49 4.16 1a93A1 SER 15 HB2 0.00 0.05 0.10 -0.04 3.95 4.06 1a93A1 SER 15 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 1a93A1 GLU 16 H 0.00 0.59 -0.31 -0.55 8.60 8.34 1a93A1 GLU 16 HA 0.00 0.02 0.48 -0.75 4.29 4.04 1a93A1 GLU 16 HB2 0.00 0.17 0.14 -0.04 2.09 2.36 1a93A1 GLU 16 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1a93A1 GLU 16 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1a93A1 GLU 16 HG3 0.00 -0.03 0.07 -0.04 2.34 2.35 1a93A1 GLU 17 H 0.00 0.56 -0.15 -0.55 8.60 8.47 1a93A1 GLU 17 HA -0.00 0.01 0.50 -0.75 4.29 4.05 1a93A1 GLU 17 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 1a93A1 GLU 17 HB3 -0.00 0.05 0.21 -0.04 1.99 2.21 1a93A1 GLU 17 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.21 1a93A1 GLU 17 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.34 1a93A1 ASP 18 H 0.00 0.82 -0.01 -0.55 8.40 8.66 1a93A1 ASP 18 HA 0.00 0.00 0.43 -0.75 4.63 4.30 1a93A1 ASP 18 HB2 0.00 0.11 0.12 -0.04 2.71 2.89 1a93A1 ASP 18 HB3 0.00 0.08 0.05 -0.04 2.70 2.78 1a93A1 LEU 19 H 0.00 0.39 -0.46 -0.55 8.37 7.76 1a93A1 LEU 19 HA 0.00 0.01 0.44 -0.75 4.35 4.05 1a93A1 LEU 19 HB2 0.00 0.23 0.24 -0.04 1.64 2.07 1a93A1 LEU 19 HB3 0.00 0.06 0.09 -0.04 1.64 1.76 1a93A1 LEU 19 HG 0.00 -0.03 0.08 -0.04 1.64 1.66 1a93A1 LEU 19 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 1a93A1 LEU 19 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1a93A1 LEU 20 H 0.00 0.45 -0.15 -0.55 8.37 8.13 1a93A1 LEU 20 HA 0.00 0.02 0.47 -0.75 4.35 4.09 1a93A1 LEU 20 HB2 -0.00 0.16 0.22 -0.04 1.64 1.98 1a93A1 LEU 20 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 1a93A1 LEU 20 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 1a93A1 LEU 20 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 1a93A1 LEU 20 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 1a93A1 ARG 21 H -0.00 0.44 -0.29 -0.55 8.46 8.06 1a93A1 ARG 21 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1a93A1 ARG 21 HB2 0.00 0.16 0.22 -0.04 1.90 2.24 1a93A1 ARG 21 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 1a93A1 ARG 21 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1a93A1 ARG 21 HG3 -0.00 0.07 0.04 -0.04 1.67 1.74 1a93A1 ARG 21 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1a93A1 ARG 21 HD3 -0.00 -0.01 -0.15 -0.04 3.22 3.02 1a93A1 LYS 22 H 0.00 0.52 -0.19 -0.55 8.42 8.20 1a93A1 LYS 22 HA 0.02 0.02 0.45 -0.75 4.32 4.06 1a93A1 LYS 22 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 1a93A1 LYS 22 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 1a93A1 LYS 22 HG2 0.02 -0.04 0.03 -0.04 1.46 1.44 1a93A1 LYS 22 HG3 0.02 -0.03 0.09 -0.04 1.46 1.51 1a93A1 LYS 22 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1a93A1 LYS 22 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1a93A1 LYS 22 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1a93A1 LYS 22 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1a93A1 ARG 23 H 0.00 0.38 -0.28 -0.55 8.46 8.01 1a93A1 ARG 23 HA 0.01 0.03 0.53 -0.75 4.34 4.16 1a93A1 ARG 23 HB2 0.00 0.08 0.15 -0.04 1.90 2.10 1a93A1 ARG 23 HB3 0.00 0.11 0.10 -0.04 1.80 1.97 1a93A1 ARG 23 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 1a93A1 ARG 23 HG3 0.01 -0.00 0.07 -0.04 1.67 1.70 1a93A1 ARG 23 HD2 0.00 0.01 0.01 -0.04 3.22 3.21 1a93A1 ARG 23 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 1a93A1 ARG 24 H -0.01 0.51 -0.16 -0.55 8.46 8.25 1a93A1 ARG 24 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1a93A1 ARG 24 HB2 -0.02 0.11 0.16 -0.04 1.90 2.11 1a93A1 ARG 24 HB3 -0.03 0.11 0.11 -0.04 1.80 1.95 1a93A1 ARG 24 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.55 1a93A1 ARG 24 HG3 -0.03 -0.04 0.11 -0.04 1.67 1.67 1a93A1 ARG 24 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.16 1a93A1 ARG 24 HD3 -0.02 0.01 0.00 -0.04 3.22 3.18 1a93A1 GLU 25 H -0.02 0.39 -0.36 -0.55 8.60 8.06 1a93A1 GLU 25 HA -0.21 0.06 0.49 -0.75 4.29 3.87 1a93A1 GLU 25 HB2 0.02 0.16 0.19 -0.04 2.09 2.42 1a93A1 GLU 25 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 1a93A1 GLU 25 HG2 -0.11 -0.03 0.04 -0.04 2.34 2.19 1a93A1 GLU 25 HG3 -0.03 0.10 0.05 -0.04 2.34 2.42 1a93A1 GLN 26 H 0.03 0.40 -0.10 -0.55 8.47 8.26 1a93A1 GLN 26 HA 0.19 0.03 0.47 -0.75 4.36 4.30 1a93A1 GLN 26 HB2 0.04 0.09 0.24 -0.04 2.15 2.47 1a93A1 GLN 26 HB3 0.05 -0.02 0.02 -0.04 2.02 2.02 1a93A1 GLN 26 HG2 0.09 -0.04 0.07 -0.04 2.40 2.48 1a93A1 GLN 26 HG3 0.07 0.13 0.11 -0.04 2.39 2.65 1a93A1 GLN 26 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1a93A1 GLN 26 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 1a93A1 LEU 27 H 0.00 0.68 -0.10 -0.55 8.37 8.41 1a93A1 LEU 27 HA 0.01 0.03 0.43 -0.75 4.35 4.07 1a93A1 LEU 27 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 1a93A1 LEU 27 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.58 1a93A1 LEU 27 HG 0.01 0.05 0.10 -0.04 1.64 1.75 1a93A1 LEU 27 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1a93A1 LEU 27 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1a93A1 LYS 28 H -0.06 0.44 -0.28 -0.55 8.42 7.96 1a93A1 LYS 28 HA -0.04 0.05 0.50 -0.75 4.32 4.07 1a93A1 LYS 28 HB2 -0.09 0.16 0.19 -0.04 1.87 2.08 1a93A1 LYS 28 HB3 -0.22 0.04 0.11 -0.04 1.79 1.68 1a93A1 LYS 28 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.33 1a93A1 LYS 28 HG3 -0.05 -0.02 0.07 -0.04 1.46 1.42 1a93A1 LYS 28 HD2 -0.09 0.02 0.00 -0.04 1.69 1.58 1a93A1 LYS 28 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.50 1a93A1 LYS 28 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1a93A1 LYS 28 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 1a93A1 HIS 29 H -0.07 0.52 -0.24 -0.55 8.41 8.08 1a93A1 HIS 29 HA 0.00 0.00 0.46 -0.75 4.63 4.34 1a93A1 HIS 29 HB2 0.00 0.10 0.29 -0.04 3.26 3.61 1a93A1 HIS 29 HB3 0.00 -0.05 0.01 -0.04 3.20 3.11 1a93A1 HIS 29 HD2 0.00 -0.03 0.05 -0.04 6.97 6.94 1a93A1 HIS 29 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1a93A1 LYS 30 H 0.09 0.57 -0.07 -0.55 8.42 8.46 1a93A1 LYS 30 HA 0.04 -0.00 0.39 -0.75 4.32 4.00 1a93A1 LYS 30 HB2 0.03 0.12 0.15 -0.04 1.87 2.13 1a93A1 LYS 30 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.76 1a93A1 LYS 30 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 1a93A1 LYS 30 HG3 0.05 0.00 0.07 -0.04 1.46 1.54 1a93A1 LYS 30 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 1a93A1 LYS 30 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1a93A1 LYS 30 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1a93A1 LYS 30 HE3 0.02 -0.02 0.00 -0.04 2.99 2.94 1a93A1 LEU 31 H 0.02 0.23 -0.46 -0.55 8.37 7.62 1a93A1 LEU 31 HA 0.01 0.18 0.49 -0.75 4.35 4.28 1a93A1 LEU 31 HB2 0.00 0.15 0.18 -0.04 1.64 1.93 1a93A1 LEU 31 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 1a93A1 LEU 31 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 1a93A1 LEU 31 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 1a93A1 LEU 31 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 1a93A1 GLU 32 H 0.03 0.58 -0.08 -0.55 8.60 8.58 1a93A1 GLU 32 HA 0.01 0.01 0.49 -0.75 4.29 4.05 1a93A1 GLU 32 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 1a93A1 GLU 32 HB3 0.07 -0.02 0.13 -0.04 1.99 2.13 1a93A1 GLU 32 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 1a93A1 GLU 32 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 1a93A1 GLN 33 H 0.06 0.87 0.07 -0.55 8.47 8.92 1a93A1 GLN 33 HA 0.03 -0.04 0.40 -0.75 4.36 3.99 1a93A1 GLN 33 HB2 0.04 -0.02 0.10 -0.04 2.15 2.24 1a93A1 GLN 33 HB3 0.03 0.03 0.04 -0.04 2.02 2.07 1a93A1 GLN 33 HG2 0.01 -0.01 -0.11 -0.04 2.40 2.25 1a93A1 GLN 33 HG3 0.01 -0.03 0.08 -0.04 2.39 2.41 1a93A1 GLN 33 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1a93A1 GLN 33 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1a93A1 LEU 34 H 0.02 0.37 -0.59 -0.55 8.37 7.63 1a93A1 LEU 34 HA 0.01 0.15 0.63 -0.75 4.35 4.39 1a93A1 LEU 34 HB2 0.01 0.16 0.06 -0.04 1.64 1.82 1a93A1 LEU 34 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1a93A1 LEU 34 HG 0.01 0.14 -0.42 -0.04 1.64 1.33 1a93A1 LEU 34 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1a93A1 LEU 34 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86