============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 -2.195 9.848 -7.736 -99.200 -91.000 TYR 7 0.840 -1.187 -5.462 -5.341 -99.200 -91.000 HIS 20 0.900 2.171 1.050 -0.034 -99.200 -91.000 HIS 25 0.900 0.578 -3.967 -0.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA23 LYS 1 HA -0.07 -0.03 0.23 -0.75 4.32 3.69 1xrzA23 LYS 1 HB2 -0.06 -0.11 0.06 -0.04 1.87 1.72 1xrzA23 LYS 1 HB3 -0.15 0.03 -0.01 -0.04 1.79 1.62 1xrzA23 LYS 1 HG2 -0.03 0.01 0.05 -0.04 1.46 1.44 1xrzA23 LYS 1 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 1xrzA23 LYS 1 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 1xrzA23 LYS 1 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1xrzA23 LYS 1 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1xrzA23 LYS 1 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1xrzA23 THR 2 H -0.01 0.07 0.09 -0.55 8.28 7.89 1xrzA23 THR 2 HA 0.11 -0.04 0.48 -0.75 4.39 4.19 1xrzA23 THR 2 HB -0.04 0.12 -0.00 -0.04 4.32 4.37 1xrzA23 THR 2 HG23 0.03 -0.01 0.08 -0.04 1.22 1.28 1xrzA23 TYR 3 H 0.18 0.63 0.30 -0.55 8.29 8.84 1xrzA23 TYR 3 HA -0.01 0.19 0.77 -0.75 4.56 4.76 1xrzA23 TYR 3 HB2 -0.01 -0.19 -0.19 -0.04 3.06 2.63 1xrzA23 TYR 3 HB3 -0.00 -0.00 -0.09 -0.04 2.98 2.84 1xrzA23 TYR 3 HD2 -0.00 -0.08 -0.30 -0.04 7.15 6.73 1xrzA23 TYR 3 HE2 -0.00 0.05 -0.18 -0.04 6.85 6.68 1xrzA23 GLN 4 H 0.05 0.27 0.16 -0.55 8.47 8.39 1xrzA23 GLN 4 HA 0.03 0.06 0.89 -0.75 4.36 4.59 1xrzA23 GLN 4 HB2 -0.01 0.04 0.07 -0.04 2.15 2.22 1xrzA23 GLN 4 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 1xrzA23 GLN 4 HG2 -0.01 -0.04 -0.36 -0.04 2.40 1.95 1xrzA23 GLN 4 HG3 -0.01 0.04 -0.06 -0.04 2.39 2.31 1xrzA23 GLN 4 HE21 0.01 -0.08 0.07 -0.04 6.97 6.92 1xrzA23 GLN 4 HE22 0.00 0.10 -0.28 -0.04 7.69 7.46 1xrzA23 CYS 5 H 0.02 0.02 0.11 -0.55 8.50 8.11 1xrzA23 CYS 5 HA 0.08 0.03 0.37 -0.75 4.58 4.31 1xrzA23 CYS 5 HB2 0.08 0.03 0.05 -0.04 2.97 3.09 1xrzA23 CYS 5 HB3 0.10 0.16 -0.25 -0.04 2.97 2.94 1xrzA23 GLN 6 H -0.01 -0.01 0.18 -0.55 8.47 8.09 1xrzA23 GLN 6 HA -0.14 0.26 0.74 -0.75 4.36 4.46 1xrzA23 GLN 6 HB2 -0.15 0.02 0.04 -0.04 2.15 2.01 1xrzA23 GLN 6 HB3 -0.46 -0.06 0.07 -0.04 2.02 1.53 1xrzA23 GLN 6 HG2 -0.31 -0.02 -0.00 -0.04 2.40 2.03 1xrzA23 GLN 6 HG3 -0.55 0.03 -0.03 -0.04 2.39 1.80 1xrzA23 GLN 6 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.81 1xrzA23 GLN 6 HE22 -0.07 0.01 0.02 -0.04 7.69 7.60 1xrzA23 TYR 7 H -0.11 -0.20 0.09 -0.55 8.29 7.52 1xrzA23 TYR 7 HA -0.13 0.24 0.82 -0.75 4.56 4.73 1xrzA23 TYR 7 HB2 -1.19 -0.12 0.10 -0.04 3.06 1.80 1xrzA23 TYR 7 HB3 -0.49 0.08 0.01 -0.04 2.98 2.54 1xrzA23 TYR 7 HD2 -0.11 -0.02 0.02 -0.04 7.15 7.00 1xrzA23 TYR 7 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 1xrzA23 CYS 8 H 0.03 -0.18 0.02 -0.55 8.50 7.83 1xrzA23 CYS 8 HA 0.07 0.29 0.72 -0.75 4.58 4.90 1xrzA23 CYS 8 HB2 0.18 0.04 0.13 -0.04 2.97 3.28 1xrzA23 CYS 8 HB3 0.35 0.05 -0.02 -0.04 2.97 3.32 1xrzA23 GLU 9 H 0.09 0.17 0.05 -0.55 8.60 8.37 1xrzA23 GLU 9 HA 0.03 0.26 0.70 -0.75 4.29 4.52 1xrzA23 GLU 9 HB2 0.02 0.08 -0.12 -0.04 2.09 2.03 1xrzA23 GLU 9 HB3 0.03 0.00 0.09 -0.04 1.99 2.08 1xrzA23 GLU 9 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1xrzA23 GLU 9 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1xrzA23 ARG 11 H -0.04 0.14 0.10 -0.55 8.46 8.10 1xrzA23 ARG 11 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1xrzA23 ARG 11 HB2 -0.01 -0.05 0.22 -0.04 1.90 2.02 1xrzA23 ARG 11 HB3 0.01 0.02 0.02 -0.04 1.80 1.80 1xrzA23 ARG 11 HG2 0.00 0.00 -0.07 -0.04 1.67 1.57 1xrzA23 ARG 11 HG3 -0.00 0.08 -0.20 -0.04 1.67 1.51 1xrzA23 ARG 11 HD2 -0.00 -0.03 0.10 -0.04 3.22 3.25 1xrzA23 ARG 11 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1xrzA23 SER 12 H 0.05 0.74 0.35 -0.55 8.46 9.06 1xrzA23 SER 12 HA 0.00 0.17 0.83 -0.75 4.49 4.73 1xrzA23 SER 12 HB2 0.03 0.08 -0.01 -0.04 3.95 4.01 1xrzA23 SER 12 HB3 -0.04 -0.23 0.14 -0.04 3.93 3.76 1xrzA23 ALA 13 H -0.00 0.01 0.24 -0.55 8.40 8.10 1xrzA23 ALA 13 HA 0.26 0.14 0.83 -0.75 4.34 4.81 1xrzA23 ALA 13 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 1xrzA23 ASP 14 H -0.13 -0.13 0.21 -0.55 8.40 7.80 1xrzA23 ASP 14 HA -0.27 0.32 0.80 -0.75 4.63 4.72 1xrzA23 ASP 14 HB2 -0.08 0.17 -0.01 -0.04 2.71 2.74 1xrzA23 ASP 14 HB3 -0.11 -0.10 0.13 -0.04 2.70 2.58 1xrzA23 SER 15 H -0.27 0.24 0.09 -0.55 8.46 7.98 1xrzA23 SER 15 HA -0.34 0.17 0.78 -0.75 4.49 4.36 1xrzA23 SER 15 HB2 -0.38 0.09 -0.09 -0.04 3.95 3.53 1xrzA23 SER 15 HB3 -0.12 0.04 0.10 -0.04 3.93 3.91 1xrzA23 SER 16 H -0.13 -0.11 -0.12 -0.55 8.46 7.54 1xrzA23 SER 16 HA -0.03 0.26 0.77 -0.75 4.49 4.74 1xrzA23 SER 16 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.90 1xrzA23 SER 16 HB3 -0.02 0.11 0.05 -0.04 3.93 4.03 1xrzA23 ASN 17 H -0.07 -0.00 0.10 -0.55 8.53 8.01 1xrzA23 ASN 17 HA -0.00 0.16 0.37 -0.75 4.76 4.53 1xrzA23 ASN 17 HB2 -0.04 0.06 0.13 -0.04 2.88 2.99 1xrzA23 ASN 17 HB3 -0.07 -0.08 0.08 -0.04 2.79 2.68 1xrzA23 ASN 17 HD21 -0.04 -0.08 -0.09 -0.04 7.03 6.78 1xrzA23 ASN 17 HD22 -0.02 0.12 -0.04 -0.04 7.74 7.75 1xrzA23 LEU 18 H -0.06 0.02 -0.32 -0.55 8.37 7.47 1xrzA23 LEU 18 HA 0.07 0.10 0.38 -0.75 4.35 4.15 1xrzA23 LEU 18 HB2 -0.02 0.08 0.01 -0.04 1.64 1.66 1xrzA23 LEU 18 HB3 0.02 0.04 -0.09 -0.04 1.64 1.56 1xrzA23 LEU 18 HG 0.13 -0.06 -0.10 -0.04 1.64 1.57 1xrzA23 LEU 18 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.71 1xrzA23 LEU 18 HD23 0.11 0.07 -0.18 -0.04 0.89 0.85 1xrzA23 LYS 19 H 0.02 0.05 -0.49 -0.55 8.42 7.45 1xrzA23 LYS 19 HA 0.08 0.05 0.42 -0.75 4.32 4.11 1xrzA23 LYS 19 HB2 0.02 0.10 0.13 -0.04 1.87 2.07 1xrzA23 LYS 19 HB3 0.03 0.04 -0.01 -0.04 1.79 1.80 1xrzA23 LYS 19 HG2 0.04 -0.00 -0.02 -0.04 1.46 1.43 1xrzA23 LYS 19 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.28 1xrzA23 LYS 19 HD2 0.01 0.03 0.07 -0.04 1.69 1.75 1xrzA23 LYS 19 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1xrzA23 LYS 19 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1xrzA23 LYS 19 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1xrzA23 THR 20 H 0.03 0.57 -0.04 -0.55 8.28 8.29 1xrzA23 THR 20 HA 0.01 0.05 0.32 -0.75 4.39 4.01 1xrzA23 THR 20 HB 0.02 0.02 -0.03 -0.04 4.32 4.28 1xrzA23 THR 20 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1xrzA23 HIS 21 H 0.13 0.38 -0.45 -0.55 8.41 7.92 1xrzA23 HIS 21 HA -0.01 0.03 0.38 -0.75 4.63 4.27 1xrzA23 HIS 21 HB2 0.01 -0.00 0.07 -0.04 3.26 3.31 1xrzA23 HIS 21 HB3 0.03 0.11 0.22 -0.04 3.20 3.52 1xrzA23 HIS 21 HD2 0.16 -0.02 0.01 -0.04 6.97 7.07 1xrzA23 HIS 21 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1xrzA23 ILE 22 H 0.15 0.60 0.04 -0.55 8.25 8.49 1xrzA23 ILE 22 HA 0.01 -0.07 0.40 -0.75 4.18 3.77 1xrzA23 ILE 22 HB 0.13 0.13 0.23 -0.04 1.89 2.34 1xrzA23 ILE 22 HG12 0.44 -0.14 0.09 -0.04 1.49 1.84 1xrzA23 ILE 22 HG13 0.35 0.15 0.16 -0.04 1.21 1.82 1xrzA23 ILE 22 HG23 0.28 0.00 -0.10 -0.04 0.93 1.07 1xrzA23 ILE 22 HD13 0.14 -0.02 -0.02 -0.04 0.88 0.94 1xrzA23 LYS 23 H 0.02 0.65 -0.08 -0.55 8.42 8.45 1xrzA23 LYS 23 HA -0.00 0.06 0.35 -0.75 4.32 3.98 1xrzA23 LYS 23 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 1xrzA23 LYS 23 HB3 -0.00 0.12 0.07 -0.04 1.79 1.94 1xrzA23 LYS 23 HG2 -0.02 0.04 -0.17 -0.04 1.46 1.28 1xrzA23 LYS 23 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 1xrzA23 LYS 23 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1xrzA23 LYS 23 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1xrzA23 LYS 23 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 1xrzA23 LYS 23 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xrzA23 THR 24 H -0.10 0.35 -0.52 -0.55 8.28 7.46 1xrzA23 THR 24 HA -0.06 0.13 0.74 -0.75 4.39 4.45 1xrzA23 THR 24 HB -0.08 0.03 0.10 -0.04 4.32 4.32 1xrzA23 THR 24 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1xrzA23 LYS 25 H -0.31 0.58 0.18 -0.55 8.42 8.31 1xrzA23 LYS 25 HA -0.21 0.15 0.73 -0.75 4.32 4.23 1xrzA23 LYS 25 HB2 -0.83 -0.00 0.03 -0.04 1.87 1.02 1xrzA23 LYS 25 HB3 -0.43 -0.04 0.07 -0.04 1.79 1.34 1xrzA23 LYS 25 HG2 -0.16 -0.02 -0.13 -0.04 1.46 1.11 1xrzA23 LYS 25 HG3 -0.13 -0.06 -0.00 -0.04 1.46 1.23 1xrzA23 LYS 25 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 1xrzA23 LYS 25 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 1xrzA23 LYS 25 HE2 -0.11 0.02 0.09 -0.04 2.99 2.95 1xrzA23 LYS 25 HE3 -0.08 0.08 -0.07 -0.04 2.99 2.88 1xrzA23 HIS 26 H -0.23 0.52 0.06 -0.55 8.41 8.21 1xrzA23 HIS 26 HA -0.17 0.19 0.90 -0.75 4.63 4.80 1xrzA23 HIS 26 HB2 -0.15 -0.02 0.14 -0.04 3.26 3.19 1xrzA23 HIS 26 HB3 -0.62 0.01 -0.00 -0.04 3.20 2.54 1xrzA23 HIS 26 HD2 0.10 -0.06 0.00 -0.04 6.97 6.97 1xrzA23 HIS 26 HE1 0.09 0.03 -0.09 -0.04 7.75 7.73 1xrzA23 SER 27 H -0.04 0.49 0.02 -0.55 8.46 8.38 1xrzA23 SER 27 HA -0.08 0.19 0.72 -0.75 4.49 4.57 1xrzA23 SER 27 HB2 0.01 -0.04 0.02 -0.04 3.95 3.89 1xrzA23 SER 27 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1xrzA23 LYS 28 H -0.06 0.16 -0.29 -0.55 8.42 7.68 1xrzA23 LYS 28 HA -0.03 0.22 0.89 -0.75 4.32 4.65 1xrzA23 LYS 28 HB2 -0.04 -0.07 0.05 -0.04 1.87 1.78 1xrzA23 LYS 28 HB3 -0.06 0.10 -0.05 -0.04 1.79 1.74 1xrzA23 LYS 28 HG2 -0.04 -0.07 -0.03 -0.04 1.46 1.27 1xrzA23 LYS 28 HG3 -0.05 0.05 -0.02 -0.04 1.46 1.40 1xrzA23 LYS 28 HD2 -0.11 0.09 -0.55 -0.04 1.69 1.08 1xrzA23 LYS 28 HD3 -0.08 -0.17 -0.65 -0.04 1.68 0.75 1xrzA23 LYS 28 HE2 -0.05 -0.04 -0.08 -0.04 2.99 2.78 1xrzA23 LYS 28 HE3 -0.06 0.14 -0.23 -0.04 2.99 2.80 1xrzA23 GLU 29 H -0.04 0.07 0.10 -0.55 8.60 8.18 1xrzA23 GLU 29 HA -0.02 0.14 0.76 -0.75 4.29 4.41 1xrzA23 GLU 29 HB2 -0.03 0.02 -0.00 -0.04 2.09 2.04 1xrzA23 GLU 29 HB3 -0.02 0.00 0.05 -0.04 1.99 1.99 1xrzA23 GLU 29 HG2 -0.03 -0.04 -0.30 -0.04 2.34 1.94 1xrzA23 GLU 29 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.23 1xrzA23 LYS 30 H -0.02 0.10 0.04 -0.55 8.42 7.99 1xrzA23 LYS 30 HA -0.03 0.25 0.62 -0.75 4.32 4.40 1xrzA23 LYS 30 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.84 1xrzA23 LYS 30 HB3 -0.02 0.02 0.05 -0.04 1.79 1.79 1xrzA23 LYS 30 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.32 1xrzA23 LYS 30 HG3 -0.03 0.12 -0.11 -0.04 1.46 1.39 1xrzA23 LYS 30 HD2 -0.02 -0.19 -0.68 -0.04 1.69 0.75 1xrzA23 LYS 30 HD3 -0.01 0.00 -0.16 -0.04 1.68 1.46 1xrzA23 LYS 30 HE2 -0.02 0.06 -0.26 -0.04 2.99 2.73 1xrzA23 LYS 30 HE3 -0.01 -0.03 -0.14 -0.04 2.99 2.77