============================================================================= 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 -3.214 10.054 -7.671 -99.200 -91.000 TYR 7 0.840 -1.326 -4.677 -5.769 -99.200 -91.000 HIS 20 0.900 2.167 0.984 -0.072 -99.200 -91.000 HIS 25 0.900 0.599 -3.951 -0.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA24 LYS 1 HA -0.07 -0.05 0.21 -0.75 4.32 3.66 1xrzA24 LYS 1 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1xrzA24 LYS 1 HB3 0.06 -0.02 0.18 -0.04 1.79 1.96 1xrzA24 LYS 1 HG2 0.14 0.04 -0.08 -0.04 1.46 1.52 1xrzA24 LYS 1 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.37 1xrzA24 LYS 1 HD2 0.12 -0.02 0.01 -0.04 1.69 1.76 1xrzA24 LYS 1 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1xrzA24 LYS 1 HE2 0.08 -0.04 0.04 -0.04 2.99 3.03 1xrzA24 LYS 1 HE3 0.11 0.01 0.10 -0.04 2.99 3.16 1xrzA24 THR 2 H -0.09 0.09 0.13 -0.55 8.28 7.86 1xrzA24 THR 2 HA 0.12 0.23 1.04 -0.75 4.39 5.02 1xrzA24 THR 2 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 1xrzA24 THR 2 HG23 0.02 0.00 -0.08 -0.04 1.22 1.11 1xrzA24 TYR 3 H 0.21 0.66 0.31 -0.55 8.29 8.93 1xrzA24 TYR 3 HA -0.01 0.16 0.78 -0.75 4.56 4.73 1xrzA24 TYR 3 HB2 -0.01 -0.12 -0.15 -0.04 3.06 2.75 1xrzA24 TYR 3 HB3 -0.01 0.04 -0.07 -0.04 2.98 2.91 1xrzA24 TYR 3 HD2 -0.01 -0.01 -0.25 -0.04 7.15 6.85 1xrzA24 TYR 3 HE2 -0.00 0.15 -0.13 -0.04 6.85 6.84 1xrzA24 GLN 4 H 0.06 0.22 0.16 -0.55 8.47 8.36 1xrzA24 GLN 4 HA 0.03 0.09 0.87 -0.75 4.36 4.59 1xrzA24 GLN 4 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 1xrzA24 GLN 4 HB3 0.00 0.14 0.06 -0.04 2.02 2.18 1xrzA24 GLN 4 HG2 -0.00 -0.02 -0.22 -0.04 2.40 2.11 1xrzA24 GLN 4 HG3 -0.01 0.03 -0.03 -0.04 2.39 2.34 1xrzA24 GLN 4 HE21 0.00 0.05 -0.13 -0.04 6.97 6.85 1xrzA24 GLN 4 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.58 1xrzA24 CYS 5 H 0.02 0.04 0.14 -0.55 8.50 8.15 1xrzA24 CYS 5 HA 0.07 0.07 0.39 -0.75 4.58 4.36 1xrzA24 CYS 5 HB2 0.09 0.06 0.07 -0.04 2.97 3.15 1xrzA24 CYS 5 HB3 0.13 0.07 -0.08 -0.04 2.97 3.05 1xrzA24 GLN 6 H -0.02 0.09 0.14 -0.55 8.47 8.13 1xrzA24 GLN 6 HA -0.20 0.26 0.72 -0.75 4.36 4.38 1xrzA24 GLN 6 HB2 -0.49 -0.04 0.08 -0.04 2.15 1.66 1xrzA24 GLN 6 HB3 -0.46 0.05 0.18 -0.04 2.02 1.74 1xrzA24 GLN 6 HG2 -0.10 -0.00 0.00 -0.04 2.40 2.26 1xrzA24 GLN 6 HG3 -0.10 0.07 -0.02 -0.04 2.39 2.29 1xrzA24 GLN 6 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.85 1xrzA24 GLN 6 HE22 0.05 0.08 0.00 -0.04 7.69 7.78 1xrzA24 TYR 7 H -0.07 -0.15 -0.23 -0.55 8.29 7.29 1xrzA24 TYR 7 HA -0.13 0.21 0.74 -0.75 4.56 4.62 1xrzA24 TYR 7 HB2 -0.89 -0.13 0.02 -0.04 3.06 2.03 1xrzA24 TYR 7 HB3 -0.67 0.07 0.00 -0.04 2.98 2.34 1xrzA24 TYR 7 HD2 -0.06 -0.05 0.01 -0.04 7.15 7.01 1xrzA24 TYR 7 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 1xrzA24 CYS 8 H 0.09 -0.19 0.04 -0.55 8.50 7.89 1xrzA24 CYS 8 HA 0.07 0.28 0.74 -0.75 4.58 4.92 1xrzA24 CYS 8 HB2 0.18 0.02 0.14 -0.04 2.97 3.27 1xrzA24 CYS 8 HB3 0.35 0.06 -0.06 -0.04 2.97 3.28 1xrzA24 GLU 9 H 0.08 0.19 0.07 -0.55 8.60 8.41 1xrzA24 GLU 9 HA 0.03 0.24 0.71 -0.75 4.29 4.51 1xrzA24 GLU 9 HB2 0.03 0.05 -0.06 -0.04 2.09 2.06 1xrzA24 GLU 9 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1xrzA24 GLU 9 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 1xrzA24 GLU 9 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1xrzA24 ARG 11 H -0.04 0.13 0.12 -0.55 8.46 8.12 1xrzA24 ARG 11 HA 0.01 0.10 0.44 -0.75 4.34 4.14 1xrzA24 ARG 11 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.98 1xrzA24 ARG 11 HB3 0.01 0.03 -0.02 -0.04 1.80 1.77 1xrzA24 ARG 11 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 1xrzA24 ARG 11 HG3 -0.00 0.00 -0.36 -0.04 1.67 1.27 1xrzA24 ARG 11 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1xrzA24 ARG 11 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1xrzA24 SER 12 H 0.05 0.64 0.34 -0.55 8.46 8.94 1xrzA24 SER 12 HA 0.01 0.17 0.81 -0.75 4.49 4.73 1xrzA24 SER 12 HB2 0.02 0.09 0.03 -0.04 3.95 4.05 1xrzA24 SER 12 HB3 -0.01 -0.21 0.22 -0.04 3.93 3.89 1xrzA24 ALA 13 H 0.02 -0.03 0.27 -0.55 8.40 8.11 1xrzA24 ALA 13 HA 0.20 0.34 1.03 -0.75 4.34 5.16 1xrzA24 ALA 13 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1xrzA24 ASP 14 H -0.06 -0.15 0.24 -0.55 8.40 7.89 1xrzA24 ASP 14 HA -0.29 0.34 0.78 -0.75 4.63 4.71 1xrzA24 ASP 14 HB2 -0.05 0.15 -0.07 -0.04 2.71 2.70 1xrzA24 ASP 14 HB3 -0.07 -0.18 0.08 -0.04 2.70 2.49 1xrzA24 SER 15 H -0.22 0.27 0.06 -0.55 8.46 8.04 1xrzA24 SER 15 HA -0.17 0.11 0.81 -0.75 4.49 4.48 1xrzA24 SER 15 HB2 -0.34 0.08 -0.05 -0.04 3.95 3.61 1xrzA24 SER 15 HB3 -0.14 0.06 0.15 -0.04 3.93 3.96 1xrzA24 SER 16 H -0.08 -0.09 -0.22 -0.55 8.46 7.53 1xrzA24 SER 16 HA -0.02 0.27 0.77 -0.75 4.49 4.76 1xrzA24 SER 16 HB2 -0.03 -0.07 0.06 -0.04 3.95 3.87 1xrzA24 SER 16 HB3 -0.02 0.10 0.02 -0.04 3.93 3.99 1xrzA24 ASN 17 H -0.03 -0.02 0.10 -0.55 8.53 8.03 1xrzA24 ASN 17 HA 0.01 0.21 0.54 -0.75 4.76 4.76 1xrzA24 ASN 17 HB2 0.00 0.12 0.08 -0.04 2.88 3.05 1xrzA24 ASN 17 HB3 -0.01 0.03 0.13 -0.04 2.79 2.91 1xrzA24 ASN 17 HD21 -0.00 0.08 -0.12 -0.04 7.03 6.95 1xrzA24 ASN 17 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1xrzA24 LEU 18 H -0.02 0.04 -0.03 -0.55 8.37 7.81 1xrzA24 LEU 18 HA 0.07 0.10 0.35 -0.75 4.35 4.12 1xrzA24 LEU 18 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 1xrzA24 LEU 18 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 1xrzA24 LEU 18 HG 0.11 -0.03 -0.15 -0.04 1.64 1.53 1xrzA24 LEU 18 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1xrzA24 LEU 18 HD23 0.06 0.05 -0.22 -0.04 0.89 0.73 1xrzA24 LYS 19 H 0.02 -0.03 -0.66 -0.55 8.42 7.20 1xrzA24 LYS 19 HA 0.08 0.06 0.37 -0.75 4.32 4.07 1xrzA24 LYS 19 HB2 0.02 0.11 -0.00 -0.04 1.87 1.96 1xrzA24 LYS 19 HB3 0.03 0.05 -0.03 -0.04 1.79 1.80 1xrzA24 LYS 19 HG2 -0.01 -0.28 -0.35 -0.04 1.46 0.79 1xrzA24 LYS 19 HG3 -0.01 0.20 -0.03 -0.04 1.46 1.57 1xrzA24 LYS 19 HD2 -0.00 0.06 -0.01 -0.04 1.69 1.70 1xrzA24 LYS 19 HD3 0.02 0.03 -0.02 -0.04 1.68 1.68 1xrzA24 LYS 19 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 1xrzA24 LYS 19 HE3 0.03 -0.11 -0.18 -0.04 2.99 2.69 1xrzA24 THR 20 H 0.03 0.34 -0.23 -0.55 8.28 7.88 1xrzA24 THR 20 HA 0.01 0.05 0.31 -0.75 4.39 4.00 1xrzA24 THR 20 HB 0.04 0.07 0.20 -0.04 4.32 4.58 1xrzA24 THR 20 HG23 0.01 0.00 -0.06 -0.04 1.22 1.12 1xrzA24 HIS 21 H 0.13 0.59 -0.19 -0.55 8.41 8.39 1xrzA24 HIS 21 HA -0.02 0.01 0.31 -0.75 4.63 4.18 1xrzA24 HIS 21 HB2 0.01 -0.00 0.05 -0.04 3.26 3.28 1xrzA24 HIS 21 HB3 0.03 0.08 0.17 -0.04 3.20 3.44 1xrzA24 HIS 21 HD2 0.16 0.00 -0.04 -0.04 6.97 7.05 1xrzA24 HIS 21 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.64 1xrzA24 ILE 22 H 0.14 0.59 -0.15 -0.55 8.25 8.28 1xrzA24 ILE 22 HA 0.04 -0.08 0.46 -0.75 4.18 3.85 1xrzA24 ILE 22 HB 0.13 0.20 0.22 -0.04 1.89 2.40 1xrzA24 ILE 22 HG12 0.53 -0.12 0.05 -0.04 1.49 1.90 1xrzA24 ILE 22 HG13 0.37 0.12 0.12 -0.04 1.21 1.77 1xrzA24 ILE 22 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.96 1xrzA24 ILE 22 HD13 0.20 -0.03 -0.03 -0.04 0.88 0.98 1xrzA24 LYS 23 H 0.00 0.59 -0.05 -0.55 8.42 8.40 1xrzA24 LYS 23 HA -0.04 -0.01 0.51 -0.75 4.32 4.03 1xrzA24 LYS 23 HB2 -0.02 0.00 0.20 -0.04 1.87 2.01 1xrzA24 LYS 23 HB3 -0.00 -0.07 0.10 -0.04 1.79 1.78 1xrzA24 LYS 23 HG2 0.00 0.13 0.07 -0.04 1.46 1.62 1xrzA24 LYS 23 HG3 -0.02 0.08 -0.11 -0.04 1.46 1.37 1xrzA24 LYS 23 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1xrzA24 LYS 23 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1xrzA24 LYS 23 HE2 0.01 -0.08 -0.09 -0.04 2.99 2.78 1xrzA24 LYS 23 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1xrzA24 THR 24 H -0.15 0.22 -0.86 -0.55 8.28 6.95 1xrzA24 THR 24 HA -0.07 0.15 0.85 -0.75 4.39 4.56 1xrzA24 THR 24 HB -0.11 -0.00 0.11 -0.04 4.32 4.27 1xrzA24 THR 24 HG23 -0.05 -0.03 -0.08 -0.04 1.22 1.02 1xrzA24 LYS 25 H -0.36 0.55 0.26 -0.55 8.42 8.31 1xrzA24 LYS 25 HA -0.19 0.17 0.75 -0.75 4.32 4.31 1xrzA24 LYS 25 HB2 -0.78 -0.01 0.05 -0.04 1.87 1.09 1xrzA24 LYS 25 HB3 -0.34 -0.03 0.06 -0.04 1.79 1.45 1xrzA24 LYS 25 HG2 -0.11 0.06 -0.07 -0.04 1.46 1.29 1xrzA24 LYS 25 HG3 -0.17 -0.02 -0.12 -0.04 1.46 1.11 1xrzA24 LYS 25 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1xrzA24 LYS 25 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.64 1xrzA24 LYS 25 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1xrzA24 LYS 25 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.95 1xrzA24 HIS 26 H -0.28 0.36 0.20 -0.55 8.41 8.14 1xrzA24 HIS 26 HA -0.13 0.17 0.87 -0.75 4.63 4.77 1xrzA24 HIS 26 HB2 -0.27 0.11 0.20 -0.04 3.26 3.26 1xrzA24 HIS 26 HB3 -0.45 -0.01 0.03 -0.04 3.20 2.72 1xrzA24 HIS 26 HD2 0.06 -0.05 0.00 -0.04 6.97 6.94 1xrzA24 HIS 26 HE1 0.09 0.01 -0.12 -0.04 7.75 7.69 1xrzA24 SER 27 H -0.09 0.38 0.15 -0.55 8.46 8.36 1xrzA24 SER 27 HA -0.08 0.05 0.63 -0.75 4.49 4.34 1xrzA24 SER 27 HB2 -0.06 -0.06 0.03 -0.04 3.95 3.82 1xrzA24 SER 27 HB3 -0.05 0.04 0.22 -0.04 3.93 4.10 1xrzA24 LYS 28 H -0.05 0.19 0.11 -0.55 8.42 8.12 1xrzA24 LYS 28 HA -0.04 0.25 0.65 -0.75 4.32 4.42 1xrzA24 LYS 28 HB2 -0.03 -0.11 0.08 -0.04 1.87 1.77 1xrzA24 LYS 28 HB3 -0.04 0.12 -0.18 -0.04 1.79 1.64 1xrzA24 LYS 28 HG2 -0.04 0.19 0.02 -0.04 1.46 1.59 1xrzA24 LYS 28 HG3 -0.03 -0.29 -0.13 -0.04 1.46 0.97 1xrzA24 LYS 28 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 1xrzA24 LYS 28 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 1xrzA24 LYS 28 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.86 1xrzA24 LYS 28 HE3 -0.02 0.10 -0.03 -0.04 2.99 3.00 1xrzA24 GLU 29 H -0.02 0.17 0.02 -0.55 8.60 8.22 1xrzA24 GLU 29 HA -0.02 0.23 0.78 -0.75 4.29 4.52 1xrzA24 GLU 29 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.05 1xrzA24 GLU 29 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.08 1xrzA24 GLU 29 HG2 -0.01 0.01 0.13 -0.04 2.34 2.42 1xrzA24 GLU 29 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1xrzA24 LYS 30 H -0.02 0.13 -0.46 -0.55 8.42 7.52 1xrzA24 LYS 30 HA -0.01 0.22 0.55 -0.75 4.32 4.32 1xrzA24 LYS 30 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 1xrzA24 LYS 30 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 1xrzA24 LYS 30 HG2 -0.01 0.11 -0.02 -0.04 1.46 1.49 1xrzA24 LYS 30 HG3 -0.01 -0.10 -0.44 -0.04 1.46 0.86 1xrzA24 LYS 30 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xrzA24 LYS 30 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1xrzA24 LYS 30 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1xrzA24 LYS 30 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94