============================================================================= 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 -3.693 10.746 -7.084 -99.200 -91.000 TYR 7 0.840 -1.254 -5.620 -5.611 -99.200 -91.000 HIS 20 0.900 2.209 0.990 -0.103 -99.200 -91.000 HIS 25 0.900 0.521 -4.033 -0.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA8 LYS 1 HA -0.10 -0.06 0.16 -0.75 4.32 3.56 1xrzA8 LYS 1 HB2 -0.12 0.01 0.00 -0.04 1.87 1.72 1xrzA8 LYS 1 HB3 -0.11 -0.06 0.14 -0.04 1.79 1.71 1xrzA8 LYS 1 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.40 1xrzA8 LYS 1 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.41 1xrzA8 LYS 1 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1xrzA8 LYS 1 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 1xrzA8 LYS 1 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1xrzA8 LYS 1 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1xrzA8 THR 2 H -0.18 0.05 0.11 -0.55 8.28 7.72 1xrzA8 THR 2 HA -0.43 0.22 0.94 -0.75 4.39 4.36 1xrzA8 THR 2 HB -0.11 0.08 0.11 -0.04 4.32 4.36 1xrzA8 THR 2 HG23 -0.09 -0.02 -0.16 -0.04 1.22 0.90 1xrzA8 TYR 3 H -0.15 0.59 0.30 -0.55 8.29 8.49 1xrzA8 TYR 3 HA -0.01 0.16 0.83 -0.75 4.56 4.79 1xrzA8 TYR 3 HB2 -0.01 -0.06 -0.11 -0.04 3.06 2.84 1xrzA8 TYR 3 HB3 -0.01 0.04 -0.00 -0.04 2.98 2.97 1xrzA8 TYR 3 HD2 -0.01 -0.02 -0.31 -0.04 7.15 6.77 1xrzA8 TYR 3 HE2 -0.00 0.05 -0.11 -0.04 6.85 6.75 1xrzA8 GLN 4 H 0.12 0.17 0.16 -0.55 8.47 8.37 1xrzA8 GLN 4 HA 0.03 0.07 0.77 -0.75 4.36 4.47 1xrzA8 GLN 4 HB2 0.03 -0.02 0.02 -0.04 2.15 2.14 1xrzA8 GLN 4 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 1xrzA8 GLN 4 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1xrzA8 GLN 4 HG3 0.02 -0.08 0.16 -0.04 2.39 2.45 1xrzA8 GLN 4 HE21 0.01 -0.23 0.02 -0.04 6.97 6.72 1xrzA8 GLN 4 HE22 0.00 0.14 -0.38 -0.04 7.69 7.41 1xrzA8 CYS 5 H 0.02 0.01 0.12 -0.55 8.50 8.10 1xrzA8 CYS 5 HA 0.05 0.06 0.36 -0.75 4.58 4.30 1xrzA8 CYS 5 HB2 0.06 0.05 0.07 -0.04 2.97 3.11 1xrzA8 CYS 5 HB3 0.11 0.16 -0.10 -0.04 2.97 3.09 1xrzA8 GLN 6 H 0.00 0.01 0.18 -0.55 8.47 8.12 1xrzA8 GLN 6 HA -0.15 0.24 0.71 -0.75 4.36 4.40 1xrzA8 GLN 6 HB2 -0.15 0.01 0.05 -0.04 2.15 2.02 1xrzA8 GLN 6 HB3 -0.35 -0.05 0.09 -0.04 2.02 1.67 1xrzA8 GLN 6 HG2 -0.36 0.05 0.11 -0.04 2.40 2.16 1xrzA8 GLN 6 HG3 -0.22 -0.00 0.03 -0.04 2.39 2.16 1xrzA8 GLN 6 HE21 -0.75 0.03 -0.05 -0.04 6.97 6.16 1xrzA8 GLN 6 HE22 -0.87 0.00 -0.05 -0.04 7.69 6.73 1xrzA8 TYR 7 H -0.08 -0.20 0.10 -0.55 8.29 7.56 1xrzA8 TYR 7 HA -0.12 0.24 0.84 -0.75 4.56 4.77 1xrzA8 TYR 7 HB2 -1.06 -0.11 0.11 -0.04 3.06 1.96 1xrzA8 TYR 7 HB3 -0.48 0.07 -0.00 -0.04 2.98 2.52 1xrzA8 TYR 7 HD2 -0.18 -0.02 0.03 -0.04 7.15 6.94 1xrzA8 TYR 7 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 1xrzA8 CYS 8 H 0.11 -0.16 0.05 -0.55 8.50 7.95 1xrzA8 CYS 8 HA 0.11 0.28 0.75 -0.75 4.58 4.97 1xrzA8 CYS 8 HB2 0.19 0.00 0.15 -0.04 2.97 3.27 1xrzA8 CYS 8 HB3 0.44 0.06 -0.01 -0.04 2.97 3.42 1xrzA8 GLU 9 H 0.09 0.19 0.07 -0.55 8.60 8.40 1xrzA8 GLU 9 HA 0.03 0.24 0.69 -0.75 4.29 4.50 1xrzA8 GLU 9 HB2 0.03 0.05 -0.07 -0.04 2.09 2.07 1xrzA8 GLU 9 HB3 0.03 0.01 0.11 -0.04 1.99 2.11 1xrzA8 GLU 9 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 1xrzA8 GLU 9 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 1xrzA8 ARG 11 H -0.05 0.12 0.10 -0.55 8.46 8.09 1xrzA8 ARG 11 HA -0.01 0.18 0.42 -0.75 4.34 4.17 1xrzA8 ARG 11 HB2 -0.03 -0.04 0.14 -0.04 1.90 1.93 1xrzA8 ARG 11 HB3 -0.04 0.01 -0.07 -0.04 1.80 1.66 1xrzA8 ARG 11 HG2 -0.01 0.00 -0.30 -0.04 1.67 1.32 1xrzA8 ARG 11 HG3 -0.02 -0.01 -0.07 -0.04 1.67 1.52 1xrzA8 ARG 11 HD2 -0.03 0.03 -0.25 -0.04 3.22 2.94 1xrzA8 ARG 11 HD3 -0.00 -0.07 -0.19 -0.04 3.22 2.91 1xrzA8 SER 12 H 0.01 0.56 0.29 -0.55 8.46 8.78 1xrzA8 SER 12 HA -0.01 0.17 0.79 -0.75 4.49 4.68 1xrzA8 SER 12 HB2 0.08 0.14 0.02 -0.04 3.95 4.15 1xrzA8 SER 12 HB3 0.05 -0.21 0.13 -0.04 3.93 3.85 1xrzA8 ALA 13 H 0.03 0.02 0.21 -0.55 8.40 8.12 1xrzA8 ALA 13 HA -0.10 0.27 0.89 -0.75 4.34 4.65 1xrzA8 ALA 13 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1xrzA8 ASP 14 H 0.10 -0.11 0.16 -0.55 8.40 8.00 1xrzA8 ASP 14 HA 0.20 0.33 0.80 -0.75 4.63 5.21 1xrzA8 ASP 14 HB2 0.06 0.13 -0.04 -0.04 2.71 2.82 1xrzA8 ASP 14 HB3 0.06 -0.16 0.06 -0.04 2.70 2.62 1xrzA8 SER 15 H 0.02 0.15 0.18 -0.55 8.46 8.26 1xrzA8 SER 15 HA -0.01 0.23 0.74 -0.75 4.49 4.70 1xrzA8 SER 15 HB2 -0.07 0.00 0.08 -0.04 3.95 3.93 1xrzA8 SER 15 HB3 -0.08 0.07 0.02 -0.04 3.93 3.90 1xrzA8 SER 16 H 0.01 0.05 0.13 -0.55 8.46 8.10 1xrzA8 SER 16 HA 0.01 0.16 0.44 -0.75 4.49 4.35 1xrzA8 SER 16 HB2 0.02 0.10 0.04 -0.04 3.95 4.07 1xrzA8 SER 16 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 1xrzA8 ASN 17 H 0.04 0.09 -0.10 -0.55 8.53 8.01 1xrzA8 ASN 17 HA 0.04 0.12 0.37 -0.75 4.76 4.53 1xrzA8 ASN 17 HB2 0.04 0.09 0.00 -0.04 2.88 2.97 1xrzA8 ASN 17 HB3 0.03 0.05 0.08 -0.04 2.79 2.91 1xrzA8 ASN 17 HD21 0.04 -0.27 0.09 -0.04 7.03 6.85 1xrzA8 ASN 17 HD22 0.03 0.13 0.01 -0.04 7.74 7.86 1xrzA8 LEU 18 H 0.06 0.02 -0.69 -0.55 8.37 7.20 1xrzA8 LEU 18 HA 0.09 0.04 0.32 -0.75 4.35 4.05 1xrzA8 LEU 18 HB2 0.06 0.09 0.05 -0.04 1.64 1.81 1xrzA8 LEU 18 HB3 0.05 0.14 0.09 -0.04 1.64 1.88 1xrzA8 LEU 18 HG 0.09 -0.05 -0.15 -0.04 1.64 1.49 1xrzA8 LEU 18 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 1xrzA8 LEU 18 HD23 0.05 0.05 -0.22 -0.04 0.89 0.74 1xrzA8 LYS 19 H 0.05 0.49 -0.25 -0.55 8.42 8.16 1xrzA8 LYS 19 HA 0.07 -0.00 0.46 -0.75 4.32 4.10 1xrzA8 LYS 19 HB2 0.03 0.07 0.18 -0.04 1.87 2.10 1xrzA8 LYS 19 HB3 0.03 0.07 0.20 -0.04 1.79 2.05 1xrzA8 LYS 19 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 1xrzA8 LYS 19 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1xrzA8 LYS 19 HD2 0.03 0.01 -0.11 -0.04 1.69 1.57 1xrzA8 LYS 19 HD3 0.04 -0.06 -0.32 -0.04 1.68 1.30 1xrzA8 LYS 19 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1xrzA8 LYS 19 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1xrzA8 THR 20 H 0.06 0.52 -0.06 -0.55 8.28 8.25 1xrzA8 THR 20 HA 0.04 0.02 0.32 -0.75 4.39 4.01 1xrzA8 THR 20 HB 0.06 0.12 0.15 -0.04 4.32 4.61 1xrzA8 THR 20 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.13 1xrzA8 HIS 21 H 0.15 0.61 -0.23 -0.55 8.41 8.39 1xrzA8 HIS 21 HA 0.02 -0.00 0.35 -0.75 4.63 4.25 1xrzA8 HIS 21 HB2 0.04 -0.02 0.07 -0.04 3.26 3.31 1xrzA8 HIS 21 HB3 0.06 0.18 0.20 -0.04 3.20 3.60 1xrzA8 HIS 21 HD2 0.17 -0.00 -0.02 -0.04 6.97 7.07 1xrzA8 HIS 21 HE1 -0.03 0.05 -0.06 -0.04 7.75 7.66 1xrzA8 ILE 22 H 0.16 0.56 -0.10 -0.55 8.25 8.32 1xrzA8 ILE 22 HA 0.10 -0.05 0.49 -0.75 4.18 3.96 1xrzA8 ILE 22 HB 0.13 0.20 0.23 -0.04 1.89 2.41 1xrzA8 ILE 22 HG12 0.35 -0.14 0.11 -0.04 1.49 1.76 1xrzA8 ILE 22 HG13 0.33 0.16 0.16 -0.04 1.21 1.82 1xrzA8 ILE 22 HG23 0.26 -0.01 -0.06 -0.04 0.93 1.08 1xrzA8 ILE 22 HD13 0.08 -0.02 0.04 -0.04 0.88 0.94 1xrzA8 LYS 23 H 0.04 0.59 -0.08 -0.55 8.42 8.42 1xrzA8 LYS 23 HA 0.01 -0.02 0.46 -0.75 4.32 4.02 1xrzA8 LYS 23 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 1xrzA8 LYS 23 HB3 0.02 0.09 0.09 -0.04 1.79 1.95 1xrzA8 LYS 23 HG2 0.00 0.01 0.10 -0.04 1.46 1.54 1xrzA8 LYS 23 HG3 0.01 -0.02 0.14 -0.04 1.46 1.54 1xrzA8 LYS 23 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1xrzA8 LYS 23 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 1xrzA8 LYS 23 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1xrzA8 LYS 23 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1xrzA8 THR 24 H -0.08 0.25 -0.83 -0.55 8.28 7.08 1xrzA8 THR 24 HA -0.04 0.13 0.86 -0.75 4.39 4.58 1xrzA8 THR 24 HB -0.06 0.03 0.12 -0.04 4.32 4.37 1xrzA8 THR 24 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.06 1xrzA8 LYS 25 H -0.28 0.69 0.27 -0.55 8.42 8.54 1xrzA8 LYS 25 HA -0.17 0.13 0.67 -0.75 4.32 4.20 1xrzA8 LYS 25 HB2 -0.52 0.01 0.07 -0.04 1.87 1.39 1xrzA8 LYS 25 HB3 -0.35 -0.01 0.06 -0.04 1.79 1.45 1xrzA8 LYS 25 HG2 -0.09 0.08 -0.01 -0.04 1.46 1.39 1xrzA8 LYS 25 HG3 -0.09 -0.04 -0.21 -0.04 1.46 1.08 1xrzA8 LYS 25 HD2 0.09 -0.04 -0.02 -0.04 1.69 1.68 1xrzA8 LYS 25 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1xrzA8 LYS 25 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1xrzA8 LYS 25 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.96 1xrzA8 HIS 26 H -0.14 0.18 0.01 -0.55 8.41 7.91 1xrzA8 HIS 26 HA -0.12 0.26 0.95 -0.75 4.63 4.97 1xrzA8 HIS 26 HB2 -0.10 0.06 0.25 -0.04 3.26 3.43 1xrzA8 HIS 26 HB3 -0.33 0.01 0.02 -0.04 3.20 2.85 1xrzA8 HIS 26 HD2 -0.04 -0.05 -0.02 -0.04 6.97 6.81 1xrzA8 HIS 26 HE1 0.10 -0.01 -0.08 -0.04 7.75 7.72 1xrzA8 SER 27 H 0.00 0.38 0.20 -0.55 8.46 8.49 1xrzA8 SER 27 HA -0.05 0.01 0.34 -0.75 4.49 4.03 1xrzA8 SER 27 HB2 -0.02 0.04 0.02 -0.04 3.95 3.94 1xrzA8 SER 27 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 1xrzA8 LYS 28 H -0.05 -0.04 -0.35 -0.55 8.42 7.43 1xrzA8 LYS 28 HA -0.03 0.16 0.82 -0.75 4.32 4.51 1xrzA8 LYS 28 HB2 -0.03 0.03 0.03 -0.04 1.87 1.85 1xrzA8 LYS 28 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.68 1xrzA8 LYS 28 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.36 1xrzA8 LYS 28 HG3 -0.02 -0.06 -0.23 -0.04 1.46 1.11 1xrzA8 LYS 28 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xrzA8 LYS 28 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1xrzA8 LYS 28 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1xrzA8 LYS 28 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1xrzA8 GLU 29 H -0.06 -0.08 -0.18 -0.55 8.60 7.74 1xrzA8 GLU 29 HA -0.04 0.13 0.68 -0.75 4.29 4.31 1xrzA8 GLU 29 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.96 1xrzA8 GLU 29 HB3 -0.08 0.09 0.09 -0.04 1.99 2.05 1xrzA8 GLU 29 HG2 -0.06 0.21 0.09 -0.04 2.34 2.53 1xrzA8 GLU 29 HG3 -0.03 -0.05 0.09 -0.04 2.34 2.31 1xrzA8 LYS 30 H -0.05 0.04 0.05 -0.55 8.42 7.91 1xrzA8 LYS 30 HA -0.05 0.32 0.74 -0.75 4.32 4.56 1xrzA8 LYS 30 HB2 0.01 -0.02 0.07 -0.04 1.87 1.90 1xrzA8 LYS 30 HB3 -0.01 0.07 -0.08 -0.04 1.79 1.73 1xrzA8 LYS 30 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1xrzA8 LYS 30 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1xrzA8 LYS 30 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1xrzA8 LYS 30 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1xrzA8 LYS 30 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1xrzA8 LYS 30 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95