============================================================================= 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 -2.737 10.216 -7.746 -99.200 -91.000 TYR 7 0.840 -1.375 -5.158 -5.692 -99.200 -91.000 HIS 20 0.900 2.150 0.793 -0.345 -99.200 -91.000 HIS 25 0.900 0.624 -4.126 -0.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA12 LYS 1 HA -0.14 -0.04 0.21 -0.75 4.32 3.60 1xrzA12 LYS 1 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.82 1xrzA12 LYS 1 HB3 -0.07 -0.08 0.06 -0.04 1.79 1.66 1xrzA12 LYS 1 HG2 -0.04 0.01 -0.17 -0.04 1.46 1.22 1xrzA12 LYS 1 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.41 1xrzA12 LYS 1 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xrzA12 LYS 1 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1xrzA12 LYS 1 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1xrzA12 LYS 1 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1xrzA12 THR 2 H -0.15 0.11 0.11 -0.55 8.28 7.80 1xrzA12 THR 2 HA -0.08 0.10 0.74 -0.75 4.39 4.39 1xrzA12 THR 2 HB -0.06 -0.01 0.00 -0.04 4.32 4.21 1xrzA12 THR 2 HG23 0.03 -0.00 0.09 -0.04 1.22 1.29 1xrzA12 TYR 3 H 0.17 0.56 0.33 -0.55 8.29 8.80 1xrzA12 TYR 3 HA -0.01 0.21 0.84 -0.75 4.56 4.84 1xrzA12 TYR 3 HB2 -0.01 -0.21 -0.11 -0.04 3.06 2.68 1xrzA12 TYR 3 HB3 -0.01 0.05 -0.00 -0.04 2.98 2.98 1xrzA12 TYR 3 HD2 -0.01 -0.05 -0.20 -0.04 7.15 6.85 1xrzA12 TYR 3 HE2 -0.00 0.07 -0.17 -0.04 6.85 6.70 1xrzA12 GLN 4 H 0.08 0.23 0.17 -0.55 8.47 8.41 1xrzA12 GLN 4 HA 0.03 0.09 0.83 -0.75 4.36 4.55 1xrzA12 GLN 4 HB2 0.01 0.01 -0.06 -0.04 2.15 2.06 1xrzA12 GLN 4 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1xrzA12 GLN 4 HG2 0.01 0.05 0.04 -0.04 2.40 2.46 1xrzA12 GLN 4 HG3 0.02 -0.09 0.20 -0.04 2.39 2.48 1xrzA12 GLN 4 HE21 0.01 -0.38 0.07 -0.04 6.97 6.63 1xrzA12 GLN 4 HE22 0.00 0.12 -0.32 -0.04 7.69 7.45 1xrzA12 CYS 5 H 0.02 0.06 0.15 -0.55 8.50 8.19 1xrzA12 CYS 5 HA 0.06 0.11 0.58 -0.75 4.58 4.58 1xrzA12 CYS 5 HB2 0.07 0.05 0.05 -0.04 2.97 3.10 1xrzA12 CYS 5 HB3 0.12 0.09 -0.08 -0.04 2.97 3.07 1xrzA12 GLN 6 H -0.05 0.10 0.13 -0.55 8.47 8.11 1xrzA12 GLN 6 HA -0.12 0.26 0.74 -0.75 4.36 4.48 1xrzA12 GLN 6 HB2 -0.16 -0.03 0.06 -0.04 2.15 1.97 1xrzA12 GLN 6 HB3 -0.50 0.00 0.11 -0.04 2.02 1.59 1xrzA12 GLN 6 HG2 -0.10 0.04 0.01 -0.04 2.40 2.32 1xrzA12 GLN 6 HG3 -0.14 -0.01 0.04 -0.04 2.39 2.23 1xrzA12 GLN 6 HE21 -0.15 -0.02 0.05 -0.04 6.97 6.80 1xrzA12 GLN 6 HE22 -0.11 0.01 0.05 -0.04 7.69 7.60 1xrzA12 TYR 7 H -0.01 -0.08 -0.28 -0.55 8.29 7.37 1xrzA12 TYR 7 HA -0.10 0.21 0.71 -0.75 4.56 4.62 1xrzA12 TYR 7 HB2 -0.63 -0.15 0.04 -0.04 3.06 2.29 1xrzA12 TYR 7 HB3 -0.60 0.07 -0.02 -0.04 2.98 2.38 1xrzA12 TYR 7 HD2 -0.14 -0.02 0.04 -0.04 7.15 6.99 1xrzA12 TYR 7 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.76 1xrzA12 CYS 8 H 0.18 -0.14 0.05 -0.55 8.50 8.04 1xrzA12 CYS 8 HA 0.11 0.29 0.75 -0.75 4.58 4.97 1xrzA12 CYS 8 HB2 0.19 0.02 0.15 -0.04 2.97 3.28 1xrzA12 CYS 8 HB3 0.42 0.07 -0.04 -0.04 2.97 3.38 1xrzA12 GLU 9 H 0.09 0.20 0.08 -0.55 8.60 8.42 1xrzA12 GLU 9 HA 0.03 0.24 0.73 -0.75 4.29 4.54 1xrzA12 GLU 9 HB2 0.03 0.06 -0.04 -0.04 2.09 2.10 1xrzA12 GLU 9 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 1xrzA12 GLU 9 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1xrzA12 GLU 9 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1xrzA12 ARG 11 H -0.05 0.15 0.12 -0.55 8.46 8.13 1xrzA12 ARG 11 HA 0.01 0.07 0.42 -0.75 4.34 4.08 1xrzA12 ARG 11 HB2 -0.00 0.00 -0.01 -0.04 1.90 1.85 1xrzA12 ARG 11 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.77 1xrzA12 ARG 11 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 1xrzA12 ARG 11 HG3 0.02 0.06 0.01 -0.04 1.67 1.72 1xrzA12 ARG 11 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1xrzA12 ARG 11 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1xrzA12 SER 12 H 0.06 0.73 0.30 -0.55 8.46 9.01 1xrzA12 SER 12 HA 0.02 0.17 0.71 -0.75 4.49 4.64 1xrzA12 SER 12 HB2 0.03 0.06 -0.06 -0.04 3.95 3.93 1xrzA12 SER 12 HB3 -0.01 -0.30 0.11 -0.04 3.93 3.69 1xrzA12 ALA 13 H 0.05 0.08 0.18 -0.55 8.40 8.16 1xrzA12 ALA 13 HA 0.22 0.24 0.90 -0.75 4.34 4.95 1xrzA12 ALA 13 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1xrzA12 ASP 14 H -0.02 -0.18 0.03 -0.55 8.40 7.68 1xrzA12 ASP 14 HA -0.05 0.37 0.94 -0.75 4.63 5.13 1xrzA12 ASP 14 HB2 -0.02 0.13 -0.02 -0.04 2.71 2.76 1xrzA12 ASP 14 HB3 -0.07 -0.28 0.19 -0.04 2.70 2.50 1xrzA12 SER 15 H -0.18 -0.08 0.11 -0.55 8.46 7.77 1xrzA12 SER 15 HA -0.25 0.04 0.29 -0.75 4.49 3.81 1xrzA12 SER 15 HB2 -0.30 0.11 0.18 -0.04 3.95 3.91 1xrzA12 SER 15 HB3 -0.21 -0.01 0.05 -0.04 3.93 3.72 1xrzA12 SER 16 H -0.12 0.23 -0.11 -0.55 8.46 7.92 1xrzA12 SER 16 HA -0.04 0.14 0.40 -0.75 4.49 4.24 1xrzA12 SER 16 HB2 -0.02 0.10 0.04 -0.04 3.95 4.02 1xrzA12 SER 16 HB3 -0.04 0.10 0.11 -0.04 3.93 4.06 1xrzA12 ASN 17 H -0.04 0.02 -0.12 -0.55 8.53 7.85 1xrzA12 ASN 17 HA 0.01 0.14 0.35 -0.75 4.76 4.51 1xrzA12 ASN 17 HB2 -0.01 0.06 0.10 -0.04 2.88 2.99 1xrzA12 ASN 17 HB3 -0.02 -0.15 0.05 -0.04 2.79 2.63 1xrzA12 ASN 17 HD21 -0.02 -0.06 -0.16 -0.04 7.03 6.75 1xrzA12 ASN 17 HD22 -0.01 0.09 -0.08 -0.04 7.74 7.70 1xrzA12 LEU 18 H -0.03 -0.06 -0.49 -0.55 8.37 7.25 1xrzA12 LEU 18 HA 0.06 0.07 0.38 -0.75 4.35 4.10 1xrzA12 LEU 18 HB2 -0.03 -0.15 0.02 -0.04 1.64 1.45 1xrzA12 LEU 18 HB3 -0.02 0.18 0.11 -0.04 1.64 1.87 1xrzA12 LEU 18 HG 0.10 -0.04 -0.10 -0.04 1.64 1.56 1xrzA12 LEU 18 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1xrzA12 LEU 18 HD23 0.04 0.05 -0.08 -0.04 0.89 0.86 1xrzA12 LYS 19 H 0.01 0.56 -0.06 -0.55 8.42 8.38 1xrzA12 LYS 19 HA 0.07 0.02 0.49 -0.75 4.32 4.16 1xrzA12 LYS 19 HB2 0.01 0.09 0.20 -0.04 1.87 2.14 1xrzA12 LYS 19 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1xrzA12 LYS 19 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1xrzA12 LYS 19 HG3 -0.01 0.05 0.04 -0.04 1.46 1.49 1xrzA12 LYS 19 HD2 0.00 0.01 -0.00 -0.04 1.69 1.67 1xrzA12 LYS 19 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 1xrzA12 LYS 19 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 1xrzA12 LYS 19 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1xrzA12 THR 20 H 0.03 0.54 -0.03 -0.55 8.28 8.27 1xrzA12 THR 20 HA 0.02 0.03 0.33 -0.75 4.39 4.01 1xrzA12 THR 20 HB 0.04 0.03 0.09 -0.04 4.32 4.44 1xrzA12 THR 20 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.15 1xrzA12 HIS 21 H 0.13 0.40 -0.49 -0.55 8.41 7.91 1xrzA12 HIS 21 HA -0.01 0.01 0.40 -0.75 4.63 4.28 1xrzA12 HIS 21 HB2 0.01 -0.02 0.08 -0.04 3.26 3.29 1xrzA12 HIS 21 HB3 0.03 0.08 0.29 -0.04 3.20 3.56 1xrzA12 HIS 21 HD2 0.15 0.02 0.05 -0.04 6.97 7.15 1xrzA12 HIS 21 HE1 -0.07 0.03 -0.08 -0.04 7.75 7.59 1xrzA12 ILE 22 H 0.15 0.63 0.06 -0.55 8.25 8.53 1xrzA12 ILE 22 HA -0.01 -0.07 0.41 -0.75 4.18 3.75 1xrzA12 ILE 22 HB 0.12 0.13 0.24 -0.04 1.89 2.35 1xrzA12 ILE 22 HG12 0.47 -0.11 0.07 -0.04 1.49 1.88 1xrzA12 ILE 22 HG13 0.33 0.21 0.18 -0.04 1.21 1.89 1xrzA12 ILE 22 HG23 0.23 -0.00 -0.10 -0.04 0.93 1.02 1xrzA12 ILE 22 HD13 0.15 -0.02 0.01 -0.04 0.88 0.97 1xrzA12 LYS 23 H 0.03 0.57 -0.08 -0.55 8.42 8.38 1xrzA12 LYS 23 HA 0.00 -0.00 0.37 -0.75 4.32 3.93 1xrzA12 LYS 23 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 1xrzA12 LYS 23 HB3 -0.00 0.14 0.03 -0.04 1.79 1.92 1xrzA12 LYS 23 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.39 1xrzA12 LYS 23 HG3 -0.00 0.01 0.10 -0.04 1.46 1.53 1xrzA12 LYS 23 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1xrzA12 LYS 23 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1xrzA12 LYS 23 HE2 0.02 0.07 0.07 -0.04 2.99 3.11 1xrzA12 LYS 23 HE3 0.03 0.01 0.04 -0.04 2.99 3.04 1xrzA12 THR 24 H -0.08 0.37 -0.47 -0.55 8.28 7.56 1xrzA12 THR 24 HA -0.05 0.14 0.86 -0.75 4.39 4.59 1xrzA12 THR 24 HB -0.05 0.01 0.12 -0.04 4.32 4.36 1xrzA12 THR 24 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 1xrzA12 LYS 25 H -0.25 0.65 0.27 -0.55 8.42 8.54 1xrzA12 LYS 25 HA -0.17 0.11 0.57 -0.75 4.32 4.08 1xrzA12 LYS 25 HB2 -0.77 -0.02 0.02 -0.04 1.87 1.05 1xrzA12 LYS 25 HB3 -0.36 -0.04 0.04 -0.04 1.79 1.39 1xrzA12 LYS 25 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 1xrzA12 LYS 25 HG3 -0.08 0.03 -0.00 -0.04 1.46 1.37 1xrzA12 LYS 25 HD2 -0.11 -0.06 0.07 -0.04 1.69 1.55 1xrzA12 LYS 25 HD3 -0.11 -0.05 0.13 -0.04 1.68 1.61 1xrzA12 LYS 25 HE2 0.10 -0.04 -0.00 -0.04 2.99 3.00 1xrzA12 LYS 25 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1xrzA12 HIS 26 H -0.22 0.44 0.10 -0.55 8.41 8.18 1xrzA12 HIS 26 HA -0.12 0.19 0.81 -0.75 4.63 4.74 1xrzA12 HIS 26 HB2 -0.17 0.03 0.13 -0.04 3.26 3.22 1xrzA12 HIS 26 HB3 -0.34 -0.04 0.00 -0.04 3.20 2.78 1xrzA12 HIS 26 HD2 0.01 -0.06 0.00 -0.04 6.97 6.88 1xrzA12 HIS 26 HE1 0.09 0.01 -0.11 -0.04 7.75 7.70 1xrzA12 SER 27 H -0.04 0.35 -0.03 -0.55 8.46 8.19 1xrzA12 SER 27 HA -0.03 0.05 0.22 -0.75 4.49 3.98 1xrzA12 SER 27 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.94 1xrzA12 SER 27 HB3 -0.04 0.18 -0.00 -0.04 3.93 4.02 1xrzA12 LYS 28 H -0.07 -0.13 -0.25 -0.55 8.42 7.41 1xrzA12 LYS 28 HA -0.05 0.19 0.81 -0.75 4.32 4.52 1xrzA12 LYS 28 HB2 -0.11 0.19 -0.00 -0.04 1.87 1.91 1xrzA12 LYS 28 HB3 -0.18 -0.12 -0.00 -0.04 1.79 1.45 1xrzA12 LYS 28 HG2 -0.06 -0.04 -0.11 -0.04 1.46 1.21 1xrzA12 LYS 28 HG3 -0.06 0.03 0.07 -0.04 1.46 1.46 1xrzA12 LYS 28 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.55 1xrzA12 LYS 28 HD3 -0.09 0.03 -0.00 -0.04 1.68 1.57 1xrzA12 LYS 28 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1xrzA12 LYS 28 HE3 -0.31 -0.01 -0.03 -0.04 2.99 2.59 1xrzA12 GLU 29 H -0.06 -0.10 0.06 -0.55 8.60 7.95 1xrzA12 GLU 29 HA -0.01 0.18 0.79 -0.75 4.29 4.49 1xrzA12 GLU 29 HB2 0.03 0.04 -0.02 -0.04 2.09 2.09 1xrzA12 GLU 29 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1xrzA12 GLU 29 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 1xrzA12 GLU 29 HG3 0.12 0.03 -0.03 -0.04 2.34 2.42 1xrzA12 LYS 30 H 0.00 0.24 0.01 -0.55 8.42 8.12 1xrzA12 LYS 30 HA 0.01 0.21 0.59 -0.75 4.32 4.37 1xrzA12 LYS 30 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.83 1xrzA12 LYS 30 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1xrzA12 LYS 30 HG2 -0.01 -0.05 -0.73 -0.04 1.46 0.63 1xrzA12 LYS 30 HG3 -0.01 0.03 -0.16 -0.04 1.46 1.28 1xrzA12 LYS 30 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1xrzA12 LYS 30 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1xrzA12 LYS 30 HE2 -0.02 -0.05 -0.13 -0.04 2.99 2.76 1xrzA12 LYS 30 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85