============================================================================= 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 -1.825 10.213 -7.191 -99.200 -91.000 TYR 7 0.840 -1.317 -6.314 -4.950 -99.200 -91.000 HIS 20 0.900 2.108 1.090 -0.105 -99.200 -91.000 HIS 25 0.900 0.649 -3.972 -0.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA21 LYS 1 HA -0.07 -0.10 0.23 -0.75 4.32 3.63 1xrzA21 LYS 1 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.79 1xrzA21 LYS 1 HB3 -0.14 0.02 -0.04 -0.04 1.79 1.59 1xrzA21 LYS 1 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.40 1xrzA21 LYS 1 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 1xrzA21 LYS 1 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.62 1xrzA21 LYS 1 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1xrzA21 LYS 1 HE2 -0.11 0.01 -0.02 -0.04 2.99 2.83 1xrzA21 LYS 1 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89 1xrzA21 THR 2 H -0.10 0.09 0.12 -0.55 8.28 7.84 1xrzA21 THR 2 HA -0.01 0.23 0.92 -0.75 4.39 4.77 1xrzA21 THR 2 HB 0.04 -0.01 0.09 -0.04 4.32 4.39 1xrzA21 THR 2 HG23 0.00 -0.00 -0.28 -0.04 1.22 0.90 1xrzA21 TYR 3 H 0.21 0.57 0.30 -0.55 8.29 8.82 1xrzA21 TYR 3 HA -0.01 0.18 0.80 -0.75 4.56 4.78 1xrzA21 TYR 3 HB2 -0.01 -0.12 -0.06 -0.04 3.06 2.83 1xrzA21 TYR 3 HB3 -0.01 0.03 0.01 -0.04 2.98 2.96 1xrzA21 TYR 3 HD2 -0.01 0.07 -0.21 -0.04 7.15 6.96 1xrzA21 TYR 3 HE2 -0.00 0.15 -0.29 -0.04 6.85 6.66 1xrzA21 GLN 4 H 0.09 0.21 0.15 -0.55 8.47 8.37 1xrzA21 GLN 4 HA 0.03 0.09 0.91 -0.75 4.36 4.63 1xrzA21 GLN 4 HB2 0.02 0.03 0.09 -0.04 2.15 2.24 1xrzA21 GLN 4 HB3 0.01 0.08 0.04 -0.04 2.02 2.12 1xrzA21 GLN 4 HG2 0.01 -0.06 -0.30 -0.04 2.40 2.01 1xrzA21 GLN 4 HG3 0.00 0.04 -0.06 -0.04 2.39 2.33 1xrzA21 GLN 4 HE21 0.01 -0.08 0.08 -0.04 6.97 6.95 1xrzA21 GLN 4 HE22 0.01 0.10 -0.31 -0.04 7.69 7.44 1xrzA21 CYS 5 H 0.02 0.05 0.13 -0.55 8.50 8.14 1xrzA21 CYS 5 HA 0.06 0.01 0.35 -0.75 4.58 4.24 1xrzA21 CYS 5 HB2 0.06 0.03 0.07 -0.04 2.97 3.10 1xrzA21 CYS 5 HB3 0.10 0.19 -0.15 -0.04 2.97 3.06 1xrzA21 GLN 6 H -0.01 -0.01 0.17 -0.55 8.47 8.08 1xrzA21 GLN 6 HA -0.13 0.23 0.68 -0.75 4.36 4.39 1xrzA21 GLN 6 HB2 -0.45 -0.07 0.09 -0.04 2.15 1.68 1xrzA21 GLN 6 HB3 -0.43 0.07 0.06 -0.04 2.02 1.68 1xrzA21 GLN 6 HG2 -0.10 0.09 -0.02 -0.04 2.40 2.33 1xrzA21 GLN 6 HG3 -0.07 -0.11 -0.01 -0.04 2.39 2.16 1xrzA21 GLN 6 HE21 -0.09 0.01 -0.00 -0.04 6.97 6.85 1xrzA21 GLN 6 HE22 -0.17 0.04 0.01 -0.04 7.69 7.53 1xrzA21 TYR 7 H -0.10 -0.18 0.09 -0.55 8.29 7.55 1xrzA21 TYR 7 HA -0.11 0.25 0.83 -0.75 4.56 4.77 1xrzA21 TYR 7 HB2 -0.90 -0.12 0.09 -0.04 3.06 2.09 1xrzA21 TYR 7 HB3 -0.40 0.07 -0.00 -0.04 2.98 2.60 1xrzA21 TYR 7 HD2 -0.14 -0.02 0.00 -0.04 7.15 6.95 1xrzA21 TYR 7 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 1xrzA21 CYS 8 H 0.07 -0.17 0.03 -0.55 8.50 7.87 1xrzA21 CYS 8 HA 0.08 0.29 0.74 -0.75 4.58 4.93 1xrzA21 CYS 8 HB2 0.18 0.04 0.13 -0.04 2.97 3.27 1xrzA21 CYS 8 HB3 0.34 0.04 -0.02 -0.04 2.97 3.29 1xrzA21 GLU 9 H 0.09 0.18 0.06 -0.55 8.60 8.38 1xrzA21 GLU 9 HA 0.03 0.25 0.69 -0.75 4.29 4.50 1xrzA21 GLU 9 HB2 0.03 0.07 -0.08 -0.04 2.09 2.07 1xrzA21 GLU 9 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 1xrzA21 GLU 9 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 1xrzA21 GLU 9 HG3 0.01 -0.01 0.07 -0.04 2.34 2.38 1xrzA21 ARG 11 H -0.04 0.15 0.08 -0.55 8.46 8.10 1xrzA21 ARG 11 HA 0.01 0.17 0.41 -0.75 4.34 4.17 1xrzA21 ARG 11 HB2 0.01 0.01 -0.03 -0.04 1.90 1.85 1xrzA21 ARG 11 HB3 0.00 -0.02 -0.13 -0.04 1.80 1.62 1xrzA21 ARG 11 HG2 -0.01 -0.02 0.36 -0.04 1.67 1.95 1xrzA21 ARG 11 HG3 -0.00 -0.02 0.12 -0.04 1.67 1.73 1xrzA21 ARG 11 HD2 0.00 -0.02 0.07 -0.04 3.22 3.23 1xrzA21 ARG 11 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1xrzA21 SER 12 H 0.06 0.44 0.30 -0.55 8.46 8.71 1xrzA21 SER 12 HA 0.02 0.20 0.87 -0.75 4.49 4.82 1xrzA21 SER 12 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1xrzA21 SER 12 HB3 -0.01 -0.10 0.18 -0.04 3.93 3.95 1xrzA21 ALA 13 H 0.05 0.09 0.23 -0.55 8.40 8.23 1xrzA21 ALA 13 HA 0.16 0.32 0.90 -0.75 4.34 4.97 1xrzA21 ALA 13 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1xrzA21 ASP 14 H 0.03 -0.07 0.13 -0.55 8.40 7.94 1xrzA21 ASP 14 HA 0.01 0.27 0.87 -0.75 4.63 5.02 1xrzA21 ASP 14 HB2 0.00 0.11 -0.06 -0.04 2.71 2.72 1xrzA21 ASP 14 HB3 -0.03 -0.08 0.05 -0.04 2.70 2.59 1xrzA21 SER 15 H -0.21 0.40 0.21 -0.55 8.46 8.31 1xrzA21 SER 15 HA -0.37 -0.11 0.88 -0.75 4.49 4.13 1xrzA21 SER 15 HB2 -0.27 0.05 0.04 -0.04 3.95 3.72 1xrzA21 SER 15 HB3 -1.27 0.07 -0.06 -0.04 3.93 2.63 1xrzA21 SER 16 H -0.07 0.24 0.03 -0.55 8.46 8.11 1xrzA21 SER 16 HA -0.15 0.06 0.39 -0.75 4.49 4.04 1xrzA21 SER 16 HB2 -0.04 -0.03 0.19 -0.04 3.95 4.04 1xrzA21 SER 16 HB3 -0.06 0.11 0.10 -0.04 3.93 4.05 1xrzA21 ASN 17 H -0.13 0.14 -0.23 -0.55 8.53 7.77 1xrzA21 ASN 17 HA -0.02 0.13 0.38 -0.75 4.76 4.50 1xrzA21 ASN 17 HB2 -0.05 0.03 -0.06 -0.04 2.88 2.75 1xrzA21 ASN 17 HB3 -0.07 0.16 0.03 -0.04 2.79 2.87 1xrzA21 ASN 17 HD21 -0.00 0.06 -0.01 -0.04 7.03 7.03 1xrzA21 ASN 17 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1xrzA21 LEU 18 H -0.11 0.17 -0.09 -0.55 8.37 7.79 1xrzA21 LEU 18 HA 0.01 0.09 0.35 -0.75 4.35 4.05 1xrzA21 LEU 18 HB2 -0.09 0.10 0.06 -0.04 1.64 1.67 1xrzA21 LEU 18 HB3 -0.09 -0.07 0.04 -0.04 1.64 1.48 1xrzA21 LEU 18 HG 0.06 -0.05 -0.25 -0.04 1.64 1.36 1xrzA21 LEU 18 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1xrzA21 LEU 18 HD23 0.04 0.08 -0.25 -0.04 0.89 0.72 1xrzA21 LYS 19 H -0.02 0.01 -0.37 -0.55 8.42 7.49 1xrzA21 LYS 19 HA 0.05 0.04 0.44 -0.75 4.32 4.09 1xrzA21 LYS 19 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1xrzA21 LYS 19 HB3 -0.01 0.13 0.15 -0.04 1.79 2.02 1xrzA21 LYS 19 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 1xrzA21 LYS 19 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1xrzA21 LYS 19 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1xrzA21 LYS 19 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1xrzA21 LYS 19 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1xrzA21 LYS 19 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1xrzA21 THR 20 H 0.01 0.47 -0.15 -0.55 8.28 8.07 1xrzA21 THR 20 HA 0.01 0.03 0.33 -0.75 4.39 4.01 1xrzA21 THR 20 HB 0.02 0.13 0.15 -0.04 4.32 4.58 1xrzA21 THR 20 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 1xrzA21 HIS 21 H 0.12 0.53 -0.29 -0.55 8.41 8.22 1xrzA21 HIS 21 HA -0.01 0.03 0.38 -0.75 4.63 4.27 1xrzA21 HIS 21 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.28 1xrzA21 HIS 21 HB3 0.01 0.11 0.22 -0.04 3.20 3.51 1xrzA21 HIS 21 HD2 0.12 -0.00 0.05 -0.04 6.97 7.09 1xrzA21 HIS 21 HE1 -0.05 0.04 -0.07 -0.04 7.75 7.63 1xrzA21 ILE 22 H 0.14 0.53 -0.03 -0.55 8.25 8.35 1xrzA21 ILE 22 HA -0.01 -0.07 0.44 -0.75 4.18 3.79 1xrzA21 ILE 22 HB 0.11 0.15 0.23 -0.04 1.89 2.34 1xrzA21 ILE 22 HG12 0.35 -0.16 0.12 -0.04 1.49 1.76 1xrzA21 ILE 22 HG13 0.32 0.23 0.18 -0.04 1.21 1.89 1xrzA21 ILE 22 HG23 0.31 -0.01 -0.12 -0.04 0.93 1.07 1xrzA21 ILE 22 HD13 0.04 -0.02 0.05 -0.04 0.88 0.90 1xrzA21 LYS 23 H 0.03 0.60 -0.02 -0.55 8.42 8.47 1xrzA21 LYS 23 HA 0.02 -0.06 0.34 -0.75 4.32 3.87 1xrzA21 LYS 23 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1xrzA21 LYS 23 HB3 0.00 0.15 0.11 -0.04 1.79 2.02 1xrzA21 LYS 23 HG2 0.01 -0.01 0.10 -0.04 1.46 1.52 1xrzA21 LYS 23 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 1xrzA21 LYS 23 HD2 -0.01 0.07 -0.45 -0.04 1.69 1.26 1xrzA21 LYS 23 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 1xrzA21 LYS 23 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1xrzA21 LYS 23 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1xrzA21 THR 24 H -0.08 0.34 -0.64 -0.55 8.28 7.35 1xrzA21 THR 24 HA -0.05 0.13 0.82 -0.75 4.39 4.54 1xrzA21 THR 24 HB -0.07 0.01 0.13 -0.04 4.32 4.35 1xrzA21 THR 24 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 1xrzA21 LYS 25 H -0.27 0.62 0.28 -0.55 8.42 8.50 1xrzA21 LYS 25 HA -0.16 0.13 0.64 -0.75 4.32 4.18 1xrzA21 LYS 25 HB2 -0.76 -0.05 0.04 -0.04 1.87 1.06 1xrzA21 LYS 25 HB3 -0.32 -0.02 0.07 -0.04 1.79 1.47 1xrzA21 LYS 25 HG2 -0.11 0.03 -0.03 -0.04 1.46 1.31 1xrzA21 LYS 25 HG3 -0.19 0.06 0.08 -0.04 1.46 1.37 1xrzA21 LYS 25 HD2 0.10 -0.06 -0.02 -0.04 1.69 1.67 1xrzA21 LYS 25 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1xrzA21 LYS 25 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 1xrzA21 LYS 25 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1xrzA21 HIS 26 H -0.20 0.44 0.16 -0.55 8.41 8.27 1xrzA21 HIS 26 HA -0.09 0.20 0.79 -0.75 4.63 4.77 1xrzA21 HIS 26 HB2 0.01 -0.00 0.09 -0.04 3.26 3.32 1xrzA21 HIS 26 HB3 -0.17 0.00 -0.02 -0.04 3.20 2.97 1xrzA21 HIS 26 HD2 0.05 -0.08 0.04 -0.04 6.97 6.94 1xrzA21 HIS 26 HE1 0.09 0.04 -0.09 -0.04 7.75 7.75 1xrzA21 SER 27 H 0.00 0.40 -0.02 -0.55 8.46 8.29 1xrzA21 SER 27 HA 0.01 0.05 0.22 -0.75 4.49 4.01 1xrzA21 SER 27 HB2 -0.01 -0.05 0.15 -0.04 3.95 3.99 1xrzA21 SER 27 HB3 -0.03 0.16 -0.09 -0.04 3.93 3.93 1xrzA21 LYS 28 H 0.01 0.02 -0.70 -0.55 8.42 7.20 1xrzA21 LYS 28 HA -0.03 0.16 0.72 -0.75 4.32 4.41 1xrzA21 LYS 28 HB2 -0.14 0.26 -0.07 -0.04 1.87 1.88 1xrzA21 LYS 28 HB3 -0.38 -0.08 0.04 -0.04 1.79 1.32 1xrzA21 LYS 28 HG2 -0.11 -0.07 0.10 -0.04 1.46 1.35 1xrzA21 LYS 28 HG3 -0.08 0.03 0.07 -0.04 1.46 1.44 1xrzA21 LYS 28 HD2 -0.29 -0.03 0.03 -0.04 1.69 1.36 1xrzA21 LYS 28 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.53 1xrzA21 LYS 28 HE2 -0.10 -0.03 0.01 -0.04 2.99 2.83 1xrzA21 LYS 28 HE3 -0.09 0.04 0.00 -0.04 2.99 2.90 1xrzA21 GLU 29 H 0.04 0.25 -0.55 -0.55 8.60 7.78 1xrzA21 GLU 29 HA 0.11 0.16 0.66 -0.75 4.29 4.47 1xrzA21 GLU 29 HB2 0.20 -0.04 -0.18 -0.04 2.09 2.03 1xrzA21 GLU 29 HB3 0.08 -0.00 0.04 -0.04 1.99 2.06 1xrzA21 GLU 29 HG2 0.05 0.07 0.01 -0.04 2.34 2.44 1xrzA21 GLU 29 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 1xrzA21 LYS 30 H 0.04 0.15 -0.23 -0.55 8.42 7.82 1xrzA21 LYS 30 HA 0.02 0.23 0.58 -0.75 4.32 4.40 1xrzA21 LYS 30 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 1xrzA21 LYS 30 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 1xrzA21 LYS 30 HG2 0.01 0.07 -0.19 -0.04 1.46 1.31 1xrzA21 LYS 30 HG3 0.01 -0.13 -0.24 -0.04 1.46 1.07 1xrzA21 LYS 30 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1xrzA21 LYS 30 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1xrzA21 LYS 30 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1xrzA21 LYS 30 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.98