============================================================================= 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 -1.613 9.523 -7.453 -99.200 -91.000 TYR 7 0.840 -1.163 -4.631 -5.756 -99.200 -91.000 HIS 20 0.900 2.071 1.064 -0.159 -99.200 -91.000 HIS 25 0.900 0.637 -3.910 -0.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA31 LYS 1 HA -0.01 -0.05 0.22 -0.75 4.32 3.74 1xrzA31 LYS 1 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 1xrzA31 LYS 1 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 1xrzA31 LYS 1 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 1xrzA31 LYS 1 HG3 -0.02 0.00 0.05 -0.04 1.46 1.45 1xrzA31 LYS 1 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1xrzA31 LYS 1 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1xrzA31 LYS 1 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1xrzA31 LYS 1 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1xrzA31 THR 2 H -0.02 0.11 0.10 -0.55 8.28 7.92 1xrzA31 THR 2 HA 0.15 0.17 0.88 -0.75 4.39 4.84 1xrzA31 THR 2 HB 0.07 0.07 0.18 -0.04 4.32 4.60 1xrzA31 THR 2 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1xrzA31 TYR 3 H 0.26 0.61 0.25 -0.55 8.29 8.87 1xrzA31 TYR 3 HA -0.00 0.18 0.78 -0.75 4.56 4.76 1xrzA31 TYR 3 HB2 -0.00 -0.14 -0.09 -0.04 3.06 2.79 1xrzA31 TYR 3 HB3 0.01 0.01 -0.12 -0.04 2.98 2.83 1xrzA31 TYR 3 HD2 0.01 0.00 -0.28 -0.04 7.15 6.84 1xrzA31 TYR 3 HE2 0.01 0.09 -0.15 -0.04 6.85 6.76 1xrzA31 GLN 4 H 0.03 0.26 0.14 -0.55 8.47 8.35 1xrzA31 GLN 4 HA 0.03 0.08 0.83 -0.75 4.36 4.56 1xrzA31 GLN 4 HB2 -0.01 0.02 0.07 -0.04 2.15 2.20 1xrzA31 GLN 4 HB3 0.00 0.08 0.04 -0.04 2.02 2.10 1xrzA31 GLN 4 HG2 0.00 -0.04 -0.34 -0.04 2.40 1.98 1xrzA31 GLN 4 HG3 -0.01 0.03 -0.06 -0.04 2.39 2.31 1xrzA31 GLN 4 HE21 0.01 -0.09 0.08 -0.04 6.97 6.93 1xrzA31 GLN 4 HE22 0.01 0.08 -0.19 -0.04 7.69 7.55 1xrzA31 CYS 5 H 0.03 0.03 0.11 -0.55 8.50 8.13 1xrzA31 CYS 5 HA 0.12 0.06 0.39 -0.75 4.58 4.39 1xrzA31 CYS 5 HB2 0.12 0.05 0.05 -0.04 2.97 3.15 1xrzA31 CYS 5 HB3 0.13 0.12 -0.23 -0.04 2.97 2.95 1xrzA31 GLN 6 H 0.05 0.09 0.13 -0.55 8.47 8.19 1xrzA31 GLN 6 HA -0.17 0.25 0.71 -0.75 4.36 4.40 1xrzA31 GLN 6 HB2 -0.35 -0.04 0.08 -0.04 2.15 1.80 1xrzA31 GLN 6 HB3 -0.34 0.04 0.17 -0.04 2.02 1.85 1xrzA31 GLN 6 HG2 -0.08 0.08 -0.06 -0.04 2.40 2.30 1xrzA31 GLN 6 HG3 -0.02 -0.03 -0.11 -0.04 2.39 2.19 1xrzA31 GLN 6 HE21 0.07 -0.02 -0.03 -0.04 6.97 6.94 1xrzA31 GLN 6 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1xrzA31 TYR 7 H -0.03 -0.08 -0.27 -0.55 8.29 7.36 1xrzA31 TYR 7 HA -0.13 0.21 0.73 -0.75 4.56 4.60 1xrzA31 TYR 7 HB2 -0.73 -0.16 0.04 -0.04 3.06 2.17 1xrzA31 TYR 7 HB3 -0.77 0.07 -0.01 -0.04 2.98 2.23 1xrzA31 TYR 7 HD2 -0.06 -0.06 -0.01 -0.04 7.15 6.98 1xrzA31 TYR 7 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1xrzA31 CYS 8 H 0.11 -0.13 0.03 -0.55 8.50 7.97 1xrzA31 CYS 8 HA 0.07 0.28 0.73 -0.75 4.58 4.90 1xrzA31 CYS 8 HB2 0.18 0.03 0.15 -0.04 2.97 3.28 1xrzA31 CYS 8 HB3 0.36 0.07 -0.02 -0.04 2.97 3.34 1xrzA31 GLU 9 H 0.09 0.18 0.07 -0.55 8.60 8.39 1xrzA31 GLU 9 HA 0.03 0.26 0.74 -0.75 4.29 4.57 1xrzA31 GLU 9 HB2 0.03 0.05 -0.12 -0.04 2.09 2.01 1xrzA31 GLU 9 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 1xrzA31 GLU 9 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1xrzA31 GLU 9 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1xrzA31 ARG 11 H -0.05 0.14 0.12 -0.55 8.46 8.12 1xrzA31 ARG 11 HA 0.01 0.10 0.38 -0.75 4.34 4.08 1xrzA31 ARG 11 HB2 -0.00 0.00 0.12 -0.04 1.90 1.98 1xrzA31 ARG 11 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.85 1xrzA31 ARG 11 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 1xrzA31 ARG 11 HG3 0.02 0.07 -0.11 -0.04 1.67 1.61 1xrzA31 ARG 11 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 1xrzA31 ARG 11 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1xrzA31 SER 12 H 0.06 0.68 0.34 -0.55 8.46 8.99 1xrzA31 SER 12 HA -0.02 0.16 0.79 -0.75 4.49 4.66 1xrzA31 SER 12 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 1xrzA31 SER 12 HB3 -0.09 -0.19 0.16 -0.04 3.93 3.77 1xrzA31 ALA 13 H -0.06 0.05 0.23 -0.55 8.40 8.06 1xrzA31 ALA 13 HA 0.13 0.24 0.92 -0.75 4.34 4.87 1xrzA31 ALA 13 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1xrzA31 ASP 14 H -0.26 -0.09 0.17 -0.55 8.40 7.68 1xrzA31 ASP 14 HA -0.51 0.32 0.82 -0.75 4.63 4.51 1xrzA31 ASP 14 HB2 -0.12 0.17 -0.07 -0.04 2.71 2.65 1xrzA31 ASP 14 HB3 -0.17 -0.06 0.04 -0.04 2.70 2.47 1xrzA31 SER 15 H -0.34 0.20 0.14 -0.55 8.46 7.91 1xrzA31 SER 15 HA -0.25 0.18 0.55 -0.75 4.49 4.21 1xrzA31 SER 15 HB2 0.15 0.12 0.08 -0.04 3.95 4.26 1xrzA31 SER 15 HB3 -0.01 -0.07 0.18 -0.04 3.93 3.99 1xrzA31 SER 16 H -0.08 0.15 0.10 -0.55 8.46 8.09 1xrzA31 SER 16 HA -0.01 0.11 0.35 -0.75 4.49 4.18 1xrzA31 SER 16 HB2 -0.05 -0.05 0.05 -0.04 3.95 3.86 1xrzA31 SER 16 HB3 -0.02 0.10 0.03 -0.04 3.93 4.00 1xrzA31 ASN 17 H -0.10 -0.01 -0.50 -0.55 8.53 7.38 1xrzA31 ASN 17 HA -0.02 0.09 0.34 -0.75 4.76 4.41 1xrzA31 ASN 17 HB2 -0.07 0.02 0.04 -0.04 2.88 2.82 1xrzA31 ASN 17 HB3 -0.14 0.00 0.01 -0.04 2.79 2.62 1xrzA31 ASN 17 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1xrzA31 ASN 17 HD22 -0.02 0.07 0.00 -0.04 7.74 7.75 1xrzA31 LEU 18 H -0.10 0.32 -0.11 -0.55 8.37 7.93 1xrzA31 LEU 18 HA 0.08 -0.00 0.34 -0.75 4.35 4.01 1xrzA31 LEU 18 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 1xrzA31 LEU 18 HB3 0.07 0.08 0.09 -0.04 1.64 1.84 1xrzA31 LEU 18 HG 0.20 -0.04 -0.14 -0.04 1.64 1.61 1xrzA31 LEU 18 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.84 1xrzA31 LEU 18 HD23 0.17 0.00 -0.16 -0.04 0.89 0.86 1xrzA31 LYS 19 H 0.03 0.55 -0.33 -0.55 8.42 8.11 1xrzA31 LYS 19 HA 0.09 -0.00 0.42 -0.75 4.32 4.08 1xrzA31 LYS 19 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 1xrzA31 LYS 19 HB3 0.04 -0.00 -0.00 -0.04 1.79 1.78 1xrzA31 LYS 19 HG2 0.04 0.13 -0.13 -0.04 1.46 1.46 1xrzA31 LYS 19 HG3 0.03 -0.05 -0.10 -0.04 1.46 1.30 1xrzA31 LYS 19 HD2 0.06 0.03 -0.03 -0.04 1.69 1.71 1xrzA31 LYS 19 HD3 0.09 -0.03 -0.05 -0.04 1.68 1.65 1xrzA31 LYS 19 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 1xrzA31 LYS 19 HE3 0.07 0.04 -0.04 -0.04 2.99 3.01 1xrzA31 THR 20 H 0.03 0.64 0.02 -0.55 8.28 8.42 1xrzA31 THR 20 HA 0.01 0.00 0.33 -0.75 4.39 3.98 1xrzA31 THR 20 HB 0.03 0.09 0.16 -0.04 4.32 4.56 1xrzA31 THR 20 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1xrzA31 HIS 21 H 0.12 0.57 -0.26 -0.55 8.41 8.28 1xrzA31 HIS 21 HA -0.03 -0.01 0.36 -0.75 4.63 4.20 1xrzA31 HIS 21 HB2 0.00 -0.02 0.05 -0.04 3.26 3.25 1xrzA31 HIS 21 HB3 0.03 0.15 0.20 -0.04 3.20 3.54 1xrzA31 HIS 21 HD2 0.17 0.00 -0.01 -0.04 6.97 7.09 1xrzA31 HIS 21 HE1 -0.05 0.03 -0.06 -0.04 7.75 7.62 1xrzA31 ILE 22 H 0.12 0.67 0.02 -0.55 8.25 8.51 1xrzA31 ILE 22 HA -0.10 -0.08 0.35 -0.75 4.18 3.60 1xrzA31 ILE 22 HB 0.10 0.14 0.22 -0.04 1.89 2.30 1xrzA31 ILE 22 HG12 0.52 -0.13 0.04 -0.04 1.49 1.88 1xrzA31 ILE 22 HG13 0.37 0.16 0.14 -0.04 1.21 1.85 1xrzA31 ILE 22 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 1xrzA31 ILE 22 HD13 0.28 -0.02 -0.05 -0.04 0.88 1.04 1xrzA31 LYS 23 H -0.02 0.63 -0.07 -0.55 8.42 8.41 1xrzA31 LYS 23 HA -0.05 -0.00 0.31 -0.75 4.32 3.83 1xrzA31 LYS 23 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1xrzA31 LYS 23 HB3 -0.03 0.17 0.08 -0.04 1.79 1.97 1xrzA31 LYS 23 HG2 -0.03 0.05 -0.17 -0.04 1.46 1.26 1xrzA31 LYS 23 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1xrzA31 LYS 23 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.60 1xrzA31 LYS 23 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 1xrzA31 LYS 23 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1xrzA31 LYS 23 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1xrzA31 THR 24 H -0.11 0.42 -0.40 -0.55 8.28 7.64 1xrzA31 THR 24 HA -0.08 0.06 0.64 -0.75 4.39 4.25 1xrzA31 THR 24 HB -0.09 0.05 0.09 -0.04 4.32 4.33 1xrzA31 THR 24 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.13 1xrzA31 LYS 25 H -0.33 0.73 0.21 -0.55 8.42 8.48 1xrzA31 LYS 25 HA -0.22 0.07 0.57 -0.75 4.32 3.99 1xrzA31 LYS 25 HB2 -0.90 0.11 0.03 -0.04 1.87 1.08 1xrzA31 LYS 25 HB3 -0.61 -0.05 0.01 -0.04 1.79 1.10 1xrzA31 LYS 25 HG2 -0.13 -0.03 -0.04 -0.04 1.46 1.22 1xrzA31 LYS 25 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1xrzA31 LYS 25 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 1xrzA31 LYS 25 HD3 -0.11 0.04 0.08 -0.04 1.68 1.65 1xrzA31 LYS 25 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xrzA31 LYS 25 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1xrzA31 HIS 26 H -0.28 0.46 -0.05 -0.55 8.41 7.99 1xrzA31 HIS 26 HA -0.13 0.17 0.86 -0.75 4.63 4.77 1xrzA31 HIS 26 HB2 -0.34 0.05 0.07 -0.04 3.26 3.00 1xrzA31 HIS 26 HB3 -0.46 0.01 -0.01 -0.04 3.20 2.70 1xrzA31 HIS 26 HD2 -0.02 -0.05 -0.05 -0.04 6.97 6.80 1xrzA31 HIS 26 HE1 0.09 0.00 -0.09 -0.04 7.75 7.71 1xrzA31 SER 27 H -0.11 0.38 -0.08 -0.55 8.46 8.10 1xrzA31 SER 27 HA -0.07 0.14 0.73 -0.75 4.49 4.54 1xrzA31 SER 27 HB2 -0.07 0.01 0.10 -0.04 3.95 3.94 1xrzA31 SER 27 HB3 -0.06 0.00 0.17 -0.04 3.93 4.00 1xrzA31 LYS 28 H -0.07 0.08 -0.68 -0.55 8.42 7.20 1xrzA31 LYS 28 HA -0.06 0.12 0.38 -0.75 4.32 4.00 1xrzA31 LYS 28 HB2 -0.03 -0.01 -0.04 -0.04 1.87 1.75 1xrzA31 LYS 28 HB3 -0.03 -0.04 -0.10 -0.04 1.79 1.58 1xrzA31 LYS 28 HG2 -0.05 0.03 -0.16 -0.04 1.46 1.24 1xrzA31 LYS 28 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1xrzA31 LYS 28 HD2 -0.04 -0.08 -0.00 -0.04 1.69 1.53 1xrzA31 LYS 28 HD3 -0.06 0.21 0.09 -0.04 1.68 1.88 1xrzA31 LYS 28 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1xrzA31 LYS 28 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.86 1xrzA31 GLU 29 H -0.05 -0.02 0.21 -0.55 8.60 8.20 1xrzA31 GLU 29 HA -0.03 0.20 0.91 -0.75 4.29 4.62 1xrzA31 GLU 29 HB2 -0.03 -0.00 0.11 -0.04 2.09 2.13 1xrzA31 GLU 29 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1xrzA31 GLU 29 HG2 -0.05 0.11 -0.10 -0.04 2.34 2.26 1xrzA31 GLU 29 HG3 -0.03 -0.12 -0.15 -0.04 2.34 1.99 1xrzA31 LYS 30 H -0.02 0.06 0.02 -0.55 8.42 7.92 1xrzA31 LYS 30 HA -0.04 -0.04 0.32 -0.75 4.32 3.81 1xrzA31 LYS 30 HB2 -0.04 0.08 0.07 -0.04 1.87 1.94 1xrzA31 LYS 30 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 1xrzA31 LYS 30 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 1xrzA31 LYS 30 HG3 -0.02 0.05 -0.00 -0.04 1.46 1.44 1xrzA31 LYS 30 HD2 -0.02 -0.01 0.08 -0.04 1.69 1.71 1xrzA31 LYS 30 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 1xrzA31 LYS 30 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1xrzA31 LYS 30 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99