============================================================================= 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 -3.181 11.013 -7.054 -99.200 -91.000 TYR 7 0.840 -0.576 -5.106 -5.327 -99.200 -91.000 HIS 20 0.900 2.165 0.895 -0.041 -99.200 -91.000 HIS 25 0.900 0.572 -4.063 -0.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA13 LYS 1 HA -0.14 -0.02 0.17 -0.75 4.32 3.57 1xrzA13 LYS 1 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.85 1xrzA13 LYS 1 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 1xrzA13 LYS 1 HG2 -0.07 0.03 -0.00 -0.04 1.46 1.38 1xrzA13 LYS 1 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1xrzA13 LYS 1 HD2 0.02 -0.02 0.04 -0.04 1.69 1.70 1xrzA13 LYS 1 HD3 0.03 -0.01 0.09 -0.04 1.68 1.76 1xrzA13 LYS 1 HE2 0.10 -0.02 0.02 -0.04 2.99 3.05 1xrzA13 LYS 1 HE3 0.08 -0.02 0.05 -0.04 2.99 3.06 1xrzA13 THR 2 H -0.18 0.14 0.11 -0.55 8.28 7.80 1xrzA13 THR 2 HA -0.08 0.23 0.95 -0.75 4.39 4.74 1xrzA13 THR 2 HB -0.03 0.01 -0.08 -0.04 4.32 4.18 1xrzA13 THR 2 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.95 1xrzA13 TYR 3 H 0.12 0.59 0.28 -0.55 8.29 8.73 1xrzA13 TYR 3 HA 0.01 0.15 0.83 -0.75 4.56 4.79 1xrzA13 TYR 3 HB2 0.01 -0.02 -0.01 -0.04 3.06 2.99 1xrzA13 TYR 3 HB3 0.01 0.00 -0.04 -0.04 2.98 2.92 1xrzA13 TYR 3 HD2 0.01 0.02 -0.20 -0.04 7.15 6.93 1xrzA13 TYR 3 HE2 0.00 0.11 -0.10 -0.04 6.85 6.82 1xrzA13 GLN 4 H 0.07 0.19 0.14 -0.55 8.47 8.32 1xrzA13 GLN 4 HA 0.04 0.08 0.86 -0.75 4.36 4.59 1xrzA13 GLN 4 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 1xrzA13 GLN 4 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1xrzA13 GLN 4 HG2 -0.01 -0.05 -0.24 -0.04 2.40 2.06 1xrzA13 GLN 4 HG3 -0.00 0.04 -0.05 -0.04 2.39 2.34 1xrzA13 GLN 4 HE21 0.02 -0.14 0.04 -0.04 6.97 6.85 1xrzA13 GLN 4 HE22 0.00 0.13 -0.83 -0.04 7.69 6.95 1xrzA13 CYS 5 H 0.05 0.03 0.15 -0.55 8.50 8.18 1xrzA13 CYS 5 HA 0.15 0.06 0.37 -0.75 4.58 4.40 1xrzA13 CYS 5 HB2 0.12 0.06 0.08 -0.04 2.97 3.19 1xrzA13 CYS 5 HB3 0.16 0.16 -0.14 -0.04 2.97 3.11 1xrzA13 GLN 6 H 0.24 0.08 0.16 -0.55 8.47 8.40 1xrzA13 GLN 6 HA 0.03 0.24 0.70 -0.75 4.36 4.57 1xrzA13 GLN 6 HB2 0.26 -0.03 0.04 -0.04 2.15 2.38 1xrzA13 GLN 6 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1xrzA13 GLN 6 HG2 0.06 0.09 -0.07 -0.04 2.40 2.45 1xrzA13 GLN 6 HG3 0.12 -0.08 -0.06 -0.04 2.39 2.34 1xrzA13 GLN 6 HE21 0.10 -0.04 -0.04 -0.04 6.97 6.95 1xrzA13 GLN 6 HE22 0.07 -0.00 -0.02 -0.04 7.69 7.70 1xrzA13 TYR 7 H 0.21 -0.17 -0.09 -0.55 8.29 7.70 1xrzA13 TYR 7 HA -0.14 0.23 0.82 -0.75 4.56 4.72 1xrzA13 TYR 7 HB2 -0.86 -0.15 0.09 -0.04 3.06 2.10 1xrzA13 TYR 7 HB3 -0.77 0.07 -0.03 -0.04 2.98 2.21 1xrzA13 TYR 7 HD2 -0.14 -0.13 -0.16 -0.04 7.15 6.68 1xrzA13 TYR 7 HE2 -0.03 0.01 -0.14 -0.04 6.85 6.65 1xrzA13 CYS 8 H 0.16 -0.14 0.04 -0.55 8.50 8.01 1xrzA13 CYS 8 HA 0.09 0.28 0.72 -0.75 4.58 4.91 1xrzA13 CYS 8 HB2 0.18 0.02 0.15 -0.04 2.97 3.28 1xrzA13 CYS 8 HB3 0.38 0.06 -0.03 -0.04 2.97 3.35 1xrzA13 GLU 9 H 0.09 0.19 0.07 -0.55 8.60 8.40 1xrzA13 GLU 9 HA 0.04 0.25 0.70 -0.75 4.29 4.53 1xrzA13 GLU 9 HB2 0.03 0.05 -0.06 -0.04 2.09 2.07 1xrzA13 GLU 9 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 1xrzA13 GLU 9 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1xrzA13 GLU 9 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 1xrzA13 ARG 11 H -0.04 0.13 0.12 -0.55 8.46 8.13 1xrzA13 ARG 11 HA 0.01 0.10 0.43 -0.75 4.34 4.13 1xrzA13 ARG 11 HB2 0.00 0.01 -0.05 -0.04 1.90 1.83 1xrzA13 ARG 11 HB3 -0.00 -0.02 -0.14 -0.04 1.80 1.59 1xrzA13 ARG 11 HG2 -0.01 -0.02 0.23 -0.04 1.67 1.82 1xrzA13 ARG 11 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.56 1xrzA13 ARG 11 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1xrzA13 ARG 11 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.16 1xrzA13 SER 12 H 0.07 0.67 0.36 -0.55 8.46 9.01 1xrzA13 SER 12 HA 0.03 0.17 0.83 -0.75 4.49 4.76 1xrzA13 SER 12 HB2 0.06 0.16 0.11 -0.04 3.95 4.24 1xrzA13 SER 12 HB3 0.02 -0.22 0.15 -0.04 3.93 3.84 1xrzA13 ALA 13 H 0.05 0.06 0.22 -0.55 8.40 8.19 1xrzA13 ALA 13 HA 0.21 0.29 0.85 -0.75 4.34 4.93 1xrzA13 ALA 13 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1xrzA13 ASP 14 H 0.01 -0.07 0.11 -0.55 8.40 7.90 1xrzA13 ASP 14 HA -0.26 0.28 0.75 -0.75 4.63 4.64 1xrzA13 ASP 14 HB2 -0.05 0.16 -0.03 -0.04 2.71 2.75 1xrzA13 ASP 14 HB3 -0.04 -0.05 0.04 -0.04 2.70 2.61 1xrzA13 SER 15 H -0.21 0.12 0.16 -0.55 8.46 7.99 1xrzA13 SER 15 HA -0.13 0.24 0.81 -0.75 4.49 4.66 1xrzA13 SER 15 HB2 -0.15 -0.03 0.14 -0.04 3.95 3.87 1xrzA13 SER 15 HB3 -0.09 0.07 -0.01 -0.04 3.93 3.87 1xrzA13 SER 16 H -0.08 0.13 0.16 -0.55 8.46 8.12 1xrzA13 SER 16 HA -0.02 0.13 0.38 -0.75 4.49 4.22 1xrzA13 SER 16 HB2 -0.03 0.07 0.15 -0.04 3.95 4.10 1xrzA13 SER 16 HB3 -0.03 -0.04 0.10 -0.04 3.93 3.92 1xrzA13 ASN 17 H -0.03 0.01 -0.36 -0.55 8.53 7.60 1xrzA13 ASN 17 HA 0.00 0.12 0.40 -0.75 4.76 4.52 1xrzA13 ASN 17 HB2 -0.01 -0.09 -0.05 -0.04 2.88 2.69 1xrzA13 ASN 17 HB3 0.00 0.09 -0.04 -0.04 2.79 2.80 1xrzA13 ASN 17 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 1xrzA13 ASN 17 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 1xrzA13 LEU 18 H -0.00 0.09 -0.37 -0.55 8.37 7.53 1xrzA13 LEU 18 HA 0.07 0.02 0.34 -0.75 4.35 4.02 1xrzA13 LEU 18 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 1xrzA13 LEU 18 HB3 0.03 0.12 0.12 -0.04 1.64 1.87 1xrzA13 LEU 18 HG 0.13 -0.07 -0.19 -0.04 1.64 1.48 1xrzA13 LEU 18 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1xrzA13 LEU 18 HD23 0.10 0.04 -0.27 -0.04 0.89 0.72 1xrzA13 LYS 19 H 0.03 0.53 -0.29 -0.55 8.42 8.13 1xrzA13 LYS 19 HA 0.05 -0.01 0.41 -0.75 4.32 4.02 1xrzA13 LYS 19 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 1xrzA13 LYS 19 HB3 0.01 0.15 0.15 -0.04 1.79 2.06 1xrzA13 LYS 19 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.30 1xrzA13 LYS 19 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1xrzA13 LYS 19 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1xrzA13 LYS 19 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1xrzA13 LYS 19 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1xrzA13 LYS 19 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1xrzA13 THR 20 H 0.02 0.47 -0.10 -0.55 8.28 8.12 1xrzA13 THR 20 HA -0.01 0.00 0.36 -0.75 4.39 3.99 1xrzA13 THR 20 HB 0.02 0.12 0.19 -0.04 4.32 4.61 1xrzA13 THR 20 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.12 1xrzA13 HIS 21 H 0.10 0.56 -0.19 -0.55 8.41 8.34 1xrzA13 HIS 21 HA -0.04 -0.01 0.35 -0.75 4.63 4.17 1xrzA13 HIS 21 HB2 -0.01 -0.03 0.07 -0.04 3.26 3.25 1xrzA13 HIS 21 HB3 0.01 0.16 0.22 -0.04 3.20 3.53 1xrzA13 HIS 21 HD2 0.09 -0.01 0.01 -0.04 6.97 7.01 1xrzA13 HIS 21 HE1 -0.11 0.04 -0.06 -0.04 7.75 7.57 1xrzA13 ILE 22 H 0.04 0.59 -0.04 -0.55 8.25 8.29 1xrzA13 ILE 22 HA -0.27 -0.09 0.41 -0.75 4.18 3.49 1xrzA13 ILE 22 HB -0.05 0.19 0.22 -0.04 1.89 2.21 1xrzA13 ILE 22 HG12 0.10 -0.14 0.07 -0.04 1.49 1.48 1xrzA13 ILE 22 HG13 0.23 0.14 0.13 -0.04 1.21 1.67 1xrzA13 ILE 22 HG23 -0.50 -0.00 -0.10 -0.04 0.93 0.29 1xrzA13 ILE 22 HD13 0.16 -0.03 -0.00 -0.04 0.88 0.97 1xrzA13 LYS 23 H -0.09 0.57 -0.06 -0.55 8.42 8.28 1xrzA13 LYS 23 HA -0.10 -0.01 0.42 -0.75 4.32 3.88 1xrzA13 LYS 23 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 1xrzA13 LYS 23 HB3 -0.05 0.12 0.11 -0.04 1.79 1.93 1xrzA13 LYS 23 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1xrzA13 LYS 23 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 1xrzA13 LYS 23 HD2 -0.04 0.01 0.13 -0.04 1.69 1.74 1xrzA13 LYS 23 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.62 1xrzA13 LYS 23 HE2 -0.02 0.00 0.04 -0.04 2.99 2.98 1xrzA13 LYS 23 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1xrzA13 THR 24 H -0.15 0.43 -0.26 -0.55 8.28 7.76 1xrzA13 THR 24 HA -0.09 0.13 0.79 -0.75 4.39 4.47 1xrzA13 THR 24 HB -0.06 -0.04 -0.01 -0.04 4.32 4.18 1xrzA13 THR 24 HG23 -0.08 0.05 0.03 -0.04 1.22 1.17 1xrzA13 LYS 25 H -0.33 0.65 0.22 -0.55 8.42 8.40 1xrzA13 LYS 25 HA -0.22 0.09 0.60 -0.75 4.32 4.04 1xrzA13 LYS 25 HB2 -0.96 0.06 0.03 -0.04 1.87 0.96 1xrzA13 LYS 25 HB3 -0.57 -0.06 -0.01 -0.04 1.79 1.11 1xrzA13 LYS 25 HG2 -0.12 -0.01 -0.00 -0.04 1.46 1.29 1xrzA13 LYS 25 HG3 0.09 -0.07 0.00 -0.04 1.46 1.43 1xrzA13 LYS 25 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 1xrzA13 LYS 25 HD3 -0.10 0.08 0.04 -0.04 1.68 1.65 1xrzA13 LYS 25 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1xrzA13 LYS 25 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 1xrzA13 HIS 26 H -0.34 0.38 0.01 -0.55 8.41 7.91 1xrzA13 HIS 26 HA -0.11 0.14 0.87 -0.75 4.63 4.78 1xrzA13 HIS 26 HB2 -0.55 0.07 0.18 -0.04 3.26 2.92 1xrzA13 HIS 26 HB3 -0.41 0.06 -0.05 -0.04 3.20 2.76 1xrzA13 HIS 26 HD2 -0.37 -0.06 0.01 -0.04 6.97 6.50 1xrzA13 HIS 26 HE1 0.09 -0.00 -0.10 -0.04 7.75 7.70 1xrzA13 SER 27 H -0.14 0.43 0.09 -0.55 8.46 8.29 1xrzA13 SER 27 HA -0.07 0.02 0.40 -0.75 4.49 4.09 1xrzA13 SER 27 HB2 -0.03 0.06 0.12 -0.04 3.95 4.05 1xrzA13 SER 27 HB3 -0.03 -0.07 0.06 -0.04 3.93 3.85 1xrzA13 LYS 28 H 0.00 0.55 0.45 -0.55 8.42 8.87 1xrzA13 LYS 28 HA 0.04 0.10 0.71 -0.75 4.32 4.42 1xrzA13 LYS 28 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 1xrzA13 LYS 28 HB3 0.03 -0.04 0.15 -0.04 1.79 1.89 1xrzA13 LYS 28 HG2 0.01 0.02 -0.06 -0.04 1.46 1.40 1xrzA13 LYS 28 HG3 0.00 -0.04 -0.15 -0.04 1.46 1.23 1xrzA13 LYS 28 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1xrzA13 LYS 28 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1xrzA13 LYS 28 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1xrzA13 LYS 28 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1xrzA13 GLU 29 H 0.06 0.13 0.15 -0.55 8.60 8.39 1xrzA13 GLU 29 HA 0.10 0.19 0.86 -0.75 4.29 4.68 1xrzA13 GLU 29 HB2 0.14 -0.00 -0.13 -0.04 2.09 2.06 1xrzA13 GLU 29 HB3 0.05 0.00 0.01 -0.04 1.99 2.01 1xrzA13 GLU 29 HG2 0.04 0.17 -0.00 -0.04 2.34 2.50 1xrzA13 GLU 29 HG3 0.08 -0.03 0.08 -0.04 2.34 2.43 1xrzA13 LYS 30 H 0.06 0.11 0.06 -0.55 8.42 8.09 1xrzA13 LYS 30 HA 0.03 0.22 0.65 -0.75 4.32 4.46 1xrzA13 LYS 30 HB2 0.03 0.06 -0.11 -0.04 1.87 1.82 1xrzA13 LYS 30 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 1xrzA13 LYS 30 HG2 0.02 -0.01 0.05 -0.04 1.46 1.47 1xrzA13 LYS 30 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1xrzA13 LYS 30 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1xrzA13 LYS 30 HD3 0.02 0.02 -0.01 -0.04 1.68 1.68 1xrzA13 LYS 30 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1xrzA13 LYS 30 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98