============================================================================= 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 -2.657 10.227 -7.983 -99.200 -91.000 TYR 7 0.840 -0.906 -5.243 -5.262 -99.200 -91.000 HIS 20 0.900 2.083 0.987 0.074 -99.200 -91.000 HIS 25 0.900 0.586 -4.011 -0.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA11 LYS 1 HA -0.12 -0.09 0.23 -0.75 4.32 3.58 1xrzA11 LYS 1 HB2 -0.14 -0.03 0.03 -0.04 1.87 1.69 1xrzA11 LYS 1 HB3 -0.23 0.03 0.01 -0.04 1.79 1.57 1xrzA11 LYS 1 HG2 -0.07 -0.01 0.06 -0.04 1.46 1.41 1xrzA11 LYS 1 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 1xrzA11 LYS 1 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1xrzA11 LYS 1 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1xrzA11 LYS 1 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1xrzA11 LYS 1 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1xrzA11 THR 2 H -0.24 0.09 0.14 -0.55 8.28 7.73 1xrzA11 THR 2 HA -0.32 0.23 0.92 -0.75 4.39 4.47 1xrzA11 THR 2 HB -0.09 0.04 0.11 -0.04 4.32 4.34 1xrzA11 THR 2 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.93 1xrzA11 TYR 3 H -0.06 0.58 0.17 -0.55 8.29 8.43 1xrzA11 TYR 3 HA 0.00 0.18 0.80 -0.75 4.56 4.79 1xrzA11 TYR 3 HB2 0.01 -0.13 -0.24 -0.04 3.06 2.66 1xrzA11 TYR 3 HB3 0.01 0.03 -0.12 -0.04 2.98 2.87 1xrzA11 TYR 3 HD2 0.01 -0.07 -0.36 -0.04 7.15 6.68 1xrzA11 TYR 3 HE2 0.00 0.05 0.03 -0.04 6.85 6.89 1xrzA11 GLN 4 H 0.12 0.23 0.12 -0.55 8.47 8.39 1xrzA11 GLN 4 HA 0.04 0.06 0.90 -0.75 4.36 4.60 1xrzA11 GLN 4 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 1xrzA11 GLN 4 HB3 0.03 0.00 0.10 -0.04 2.02 2.12 1xrzA11 GLN 4 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 1xrzA11 GLN 4 HG3 0.03 0.24 -0.14 -0.04 2.39 2.48 1xrzA11 GLN 4 HE21 0.01 -0.16 -0.07 -0.04 6.97 6.71 1xrzA11 GLN 4 HE22 0.01 0.03 -0.08 -0.04 7.69 7.61 1xrzA11 CYS 5 H 0.04 0.09 0.14 -0.55 8.50 8.22 1xrzA11 CYS 5 HA 0.13 0.02 0.31 -0.75 4.58 4.29 1xrzA11 CYS 5 HB2 0.11 0.06 0.10 -0.04 2.97 3.19 1xrzA11 CYS 5 HB3 0.14 0.08 -0.06 -0.04 2.97 3.08 1xrzA11 GLN 6 H 0.13 0.10 0.09 -0.55 8.47 8.24 1xrzA11 GLN 6 HA -0.07 0.27 0.79 -0.75 4.36 4.59 1xrzA11 GLN 6 HB2 -0.12 -0.03 0.12 -0.04 2.15 2.08 1xrzA11 GLN 6 HB3 -0.15 0.04 0.17 -0.04 2.02 2.04 1xrzA11 GLN 6 HG2 0.03 -0.10 -0.10 -0.04 2.40 2.19 1xrzA11 GLN 6 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.31 1xrzA11 GLN 6 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 1xrzA11 GLN 6 HE22 0.03 -0.10 -0.03 -0.04 7.69 7.55 1xrzA11 TYR 7 H 0.04 0.02 -0.40 -0.55 8.29 7.40 1xrzA11 TYR 7 HA -0.15 0.19 0.67 -0.75 4.56 4.51 1xrzA11 TYR 7 HB2 -0.54 -0.17 0.01 -0.04 3.06 2.32 1xrzA11 TYR 7 HB3 -1.16 0.07 -0.05 -0.04 2.98 1.80 1xrzA11 TYR 7 HD2 -0.12 -0.08 -0.06 -0.04 7.15 6.84 1xrzA11 TYR 7 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.73 1xrzA11 CYS 8 H 0.14 -0.09 0.02 -0.55 8.50 8.02 1xrzA11 CYS 8 HA 0.09 0.28 0.74 -0.75 4.58 4.93 1xrzA11 CYS 8 HB2 0.18 0.01 0.15 -0.04 2.97 3.27 1xrzA11 CYS 8 HB3 0.38 0.07 -0.05 -0.04 2.97 3.33 1xrzA11 GLU 9 H 0.09 0.18 0.07 -0.55 8.60 8.39 1xrzA11 GLU 9 HA 0.04 0.26 0.67 -0.75 4.29 4.51 1xrzA11 GLU 9 HB2 0.03 0.05 -0.05 -0.04 2.09 2.08 1xrzA11 GLU 9 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 1xrzA11 GLU 9 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1xrzA11 GLU 9 HG3 0.01 -0.01 0.07 -0.04 2.34 2.38 1xrzA11 ARG 11 H -0.05 0.18 0.13 -0.55 8.46 8.17 1xrzA11 ARG 11 HA 0.00 0.02 0.46 -0.75 4.34 4.07 1xrzA11 ARG 11 HB2 -0.02 0.03 -0.04 -0.04 1.90 1.83 1xrzA11 ARG 11 HB3 -0.01 -0.03 -0.09 -0.04 1.80 1.63 1xrzA11 ARG 11 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.58 1xrzA11 ARG 11 HG3 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1xrzA11 ARG 11 HD2 -0.01 0.03 0.10 -0.04 3.22 3.31 1xrzA11 ARG 11 HD3 -0.02 -0.03 0.41 -0.04 3.22 3.54 1xrzA11 SER 12 H 0.03 0.64 0.31 -0.55 8.46 8.89 1xrzA11 SER 12 HA 0.01 0.21 0.79 -0.75 4.49 4.74 1xrzA11 SER 12 HB2 0.09 -0.01 -0.05 -0.04 3.95 3.93 1xrzA11 SER 12 HB3 0.05 -0.14 0.17 -0.04 3.93 3.96 1xrzA11 ALA 13 H 0.05 0.06 0.19 -0.55 8.40 8.16 1xrzA11 ALA 13 HA -0.02 0.29 0.87 -0.75 4.34 4.73 1xrzA11 ALA 13 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 1xrzA11 ASP 14 H 0.12 0.01 0.14 -0.55 8.40 8.12 1xrzA11 ASP 14 HA 0.35 0.28 0.86 -0.75 4.63 5.37 1xrzA11 ASP 14 HB2 0.09 0.13 -0.09 -0.04 2.71 2.80 1xrzA11 ASP 14 HB3 0.06 -0.10 0.07 -0.04 2.70 2.69 1xrzA11 SER 15 H -0.28 0.30 0.09 -0.55 8.46 8.01 1xrzA11 SER 15 HA -0.16 0.06 0.31 -0.75 4.49 3.94 1xrzA11 SER 15 HB2 -0.17 0.06 -0.02 -0.04 3.95 3.79 1xrzA11 SER 15 HB3 -0.50 0.10 0.10 -0.04 3.93 3.59 1xrzA11 SER 16 H -0.04 0.12 -0.21 -0.55 8.46 7.78 1xrzA11 SER 16 HA -0.01 0.08 0.32 -0.75 4.49 4.13 1xrzA11 SER 16 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 1xrzA11 SER 16 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 1xrzA11 ASN 17 H 0.03 0.22 -0.24 -0.55 8.53 7.99 1xrzA11 ASN 17 HA 0.03 0.11 0.58 -0.75 4.76 4.73 1xrzA11 ASN 17 HB2 0.04 0.04 0.03 -0.04 2.88 2.95 1xrzA11 ASN 17 HB3 0.03 0.02 0.08 -0.04 2.79 2.89 1xrzA11 ASN 17 HD21 0.04 0.06 0.09 -0.04 7.03 7.18 1xrzA11 ASN 17 HD22 0.07 -0.55 0.24 -0.04 7.74 7.46 1xrzA11 LEU 18 H 0.05 0.35 -0.05 -0.55 8.37 8.17 1xrzA11 LEU 18 HA 0.09 0.02 0.35 -0.75 4.35 4.07 1xrzA11 LEU 18 HB2 0.08 -0.02 -0.05 -0.04 1.64 1.61 1xrzA11 LEU 18 HB3 0.04 0.09 0.05 -0.04 1.64 1.78 1xrzA11 LEU 18 HG 0.14 -0.03 -0.19 -0.04 1.64 1.52 1xrzA11 LEU 18 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 1xrzA11 LEU 18 HD23 0.10 0.03 -0.51 -0.04 0.89 0.47 1xrzA11 LYS 19 H 0.04 0.62 -0.27 -0.55 8.42 8.26 1xrzA11 LYS 19 HA 0.08 -0.00 0.40 -0.75 4.32 4.04 1xrzA11 LYS 19 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 1xrzA11 LYS 19 HB3 0.02 0.15 0.09 -0.04 1.79 2.01 1xrzA11 LYS 19 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 1xrzA11 LYS 19 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 1xrzA11 LYS 19 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 1xrzA11 LYS 19 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1xrzA11 LYS 19 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1xrzA11 LYS 19 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1xrzA11 THR 20 H 0.04 0.35 -0.12 -0.55 8.28 8.00 1xrzA11 THR 20 HA 0.01 -0.00 0.33 -0.75 4.39 3.97 1xrzA11 THR 20 HB 0.04 0.09 0.20 -0.04 4.32 4.62 1xrzA11 THR 20 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1xrzA11 HIS 21 H 0.13 0.60 -0.26 -0.55 8.41 8.34 1xrzA11 HIS 21 HA -0.02 -0.00 0.34 -0.75 4.63 4.19 1xrzA11 HIS 21 HB2 0.01 -0.03 0.06 -0.04 3.26 3.27 1xrzA11 HIS 21 HB3 0.04 0.17 0.20 -0.04 3.20 3.57 1xrzA11 HIS 21 HD2 0.15 -0.01 0.01 -0.04 6.97 7.08 1xrzA11 HIS 21 HE1 -0.05 0.03 -0.07 -0.04 7.75 7.62 1xrzA11 ILE 22 H 0.12 0.56 -0.02 -0.55 8.25 8.36 1xrzA11 ILE 22 HA -0.14 -0.07 0.39 -0.75 4.18 3.61 1xrzA11 ILE 22 HB 0.09 0.15 0.22 -0.04 1.89 2.31 1xrzA11 ILE 22 HG12 0.44 -0.11 0.04 -0.04 1.49 1.82 1xrzA11 ILE 22 HG13 0.35 0.21 0.12 -0.04 1.21 1.85 1xrzA11 ILE 22 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 1xrzA11 ILE 22 HD13 0.26 -0.04 -0.03 -0.04 0.88 1.02 1xrzA11 LYS 23 H -0.02 0.65 -0.08 -0.55 8.42 8.42 1xrzA11 LYS 23 HA -0.05 -0.05 0.29 -0.75 4.32 3.76 1xrzA11 LYS 23 HB2 -0.01 0.01 0.01 -0.04 1.87 1.84 1xrzA11 LYS 23 HB3 -0.03 0.16 0.05 -0.04 1.79 1.92 1xrzA11 LYS 23 HG2 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1xrzA11 LYS 23 HG3 -0.03 0.07 -0.05 -0.04 1.46 1.42 1xrzA11 LYS 23 HD2 -0.02 -0.00 0.06 -0.04 1.69 1.69 1xrzA11 LYS 23 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1xrzA11 LYS 23 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1xrzA11 LYS 23 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1xrzA11 THR 24 H -0.13 0.37 -0.46 -0.55 8.28 7.52 1xrzA11 THR 24 HA -0.08 0.11 0.63 -0.75 4.39 4.29 1xrzA11 THR 24 HB -0.05 -0.08 -0.10 -0.04 4.32 4.05 1xrzA11 THR 24 HG23 -0.08 0.04 -0.02 -0.04 1.22 1.12 1xrzA11 LYS 25 H -0.32 0.56 0.22 -0.55 8.42 8.33 1xrzA11 LYS 25 HA -0.23 0.08 0.61 -0.75 4.32 4.03 1xrzA11 LYS 25 HB2 -1.00 -0.04 0.00 -0.04 1.87 0.79 1xrzA11 LYS 25 HB3 -0.45 -0.06 0.06 -0.04 1.79 1.30 1xrzA11 LYS 25 HG2 -0.25 0.13 0.11 -0.04 1.46 1.40 1xrzA11 LYS 25 HG3 -0.09 -0.10 0.01 -0.04 1.46 1.23 1xrzA11 LYS 25 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.55 1xrzA11 LYS 25 HD3 -0.12 0.07 -0.17 -0.04 1.68 1.42 1xrzA11 LYS 25 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1xrzA11 LYS 25 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1xrzA11 HIS 26 H -0.33 0.44 0.13 -0.55 8.41 8.10 1xrzA11 HIS 26 HA -0.20 0.14 0.84 -0.75 4.63 4.66 1xrzA11 HIS 26 HB2 -0.51 0.01 0.11 -0.04 3.26 2.83 1xrzA11 HIS 26 HB3 -0.82 -0.02 0.00 -0.04 3.20 2.32 1xrzA11 HIS 26 HD2 -0.14 -0.07 -0.02 -0.04 6.97 6.70 1xrzA11 HIS 26 HE1 0.07 0.00 -0.12 -0.04 7.75 7.67 1xrzA11 SER 27 H -0.15 0.29 -0.01 -0.55 8.46 8.04 1xrzA11 SER 27 HA -0.08 0.11 0.69 -0.75 4.49 4.46 1xrzA11 SER 27 HB2 -0.10 -0.11 -0.06 -0.04 3.95 3.65 1xrzA11 SER 27 HB3 -0.08 0.15 0.04 -0.04 3.93 4.00 1xrzA11 LYS 28 H -0.04 0.03 0.19 -0.55 8.42 8.05 1xrzA11 LYS 28 HA -0.05 0.23 0.94 -0.75 4.32 4.68 1xrzA11 LYS 28 HB2 -0.03 0.01 -0.05 -0.04 1.87 1.75 1xrzA11 LYS 28 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.74 1xrzA11 LYS 28 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.39 1xrzA11 LYS 28 HG3 -0.02 0.21 0.12 -0.04 1.46 1.72 1xrzA11 LYS 28 HD2 -0.02 -0.01 0.08 -0.04 1.69 1.69 1xrzA11 LYS 28 HD3 -0.04 0.01 0.19 -0.04 1.68 1.80 1xrzA11 LYS 28 HE2 -0.04 0.08 -0.05 -0.04 2.99 2.94 1xrzA11 LYS 28 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 1xrzA11 GLU 29 H -0.03 0.15 0.20 -0.55 8.60 8.37 1xrzA11 GLU 29 HA -0.02 0.18 0.76 -0.75 4.29 4.45 1xrzA11 GLU 29 HB2 -0.03 0.03 0.03 -0.04 2.09 2.08 1xrzA11 GLU 29 HB3 -0.02 -0.18 0.11 -0.04 1.99 1.86 1xrzA11 GLU 29 HG2 -0.04 0.18 -0.51 -0.04 2.34 1.92 1xrzA11 GLU 29 HG3 -0.03 -0.04 -0.13 -0.04 2.34 2.10 1xrzA11 LYS 30 H -0.01 0.14 0.06 -0.55 8.42 8.05 1xrzA11 LYS 30 HA -0.01 0.24 0.64 -0.75 4.32 4.43 1xrzA11 LYS 30 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1xrzA11 LYS 30 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 1xrzA11 LYS 30 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 1xrzA11 LYS 30 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1xrzA11 LYS 30 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1xrzA11 LYS 30 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1xrzA11 LYS 30 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1xrzA11 LYS 30 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86