============================================================================= 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 -1.605 9.768 -8.031 -99.200 -91.000 TYR 7 0.840 -1.571 -4.587 -6.046 -99.200 -91.000 HIS 20 0.900 1.834 0.932 0.029 -99.200 -91.000 HIS 25 0.900 0.448 -4.074 -0.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA17 LYS 1 HA -0.03 -0.02 0.23 -0.75 4.32 3.75 1xrzA17 LYS 1 HB2 -0.01 -0.10 0.05 -0.04 1.87 1.77 1xrzA17 LYS 1 HB3 -0.00 0.00 -0.01 -0.04 1.79 1.74 1xrzA17 LYS 1 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.44 1xrzA17 LYS 1 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1xrzA17 LYS 1 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 1xrzA17 LYS 1 HD3 -0.02 0.01 0.06 -0.04 1.68 1.68 1xrzA17 LYS 1 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1xrzA17 LYS 1 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1xrzA17 THR 2 H -0.03 0.14 0.09 -0.55 8.28 7.92 1xrzA17 THR 2 HA 0.16 0.30 0.80 -0.75 4.39 4.90 1xrzA17 THR 2 HB 0.08 -0.29 0.07 -0.04 4.32 4.15 1xrzA17 THR 2 HG23 0.03 0.04 -0.10 -0.04 1.22 1.15 1xrzA17 TYR 3 H 0.27 -0.24 0.05 -0.55 8.29 7.82 1xrzA17 TYR 3 HA -0.00 0.29 0.83 -0.75 4.56 4.93 1xrzA17 TYR 3 HB2 0.01 -0.19 -0.02 -0.04 3.06 2.81 1xrzA17 TYR 3 HB3 0.02 0.12 -0.03 -0.04 2.98 3.04 1xrzA17 TYR 3 HD2 0.01 -0.04 -0.34 -0.04 7.15 6.74 1xrzA17 TYR 3 HE2 0.00 0.15 0.02 -0.04 6.85 6.98 1xrzA17 GLN 4 H -0.01 0.26 -0.05 -0.55 8.47 8.13 1xrzA17 GLN 4 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 1xrzA17 GLN 4 HB2 -0.02 0.05 0.02 -0.04 2.15 2.16 1xrzA17 GLN 4 HB3 -0.00 0.09 0.08 -0.04 2.02 2.15 1xrzA17 GLN 4 HG2 -0.01 -0.09 -0.07 -0.04 2.40 2.19 1xrzA17 GLN 4 HG3 -0.02 0.07 -0.01 -0.04 2.39 2.40 1xrzA17 GLN 4 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 1xrzA17 GLN 4 HE22 -0.00 0.10 -0.28 -0.04 7.69 7.47 1xrzA17 CYS 5 H 0.03 0.06 0.15 -0.55 8.50 8.19 1xrzA17 CYS 5 HA 0.12 0.15 0.64 -0.75 4.58 4.73 1xrzA17 CYS 5 HB2 0.13 0.08 0.04 -0.04 2.97 3.18 1xrzA17 CYS 5 HB3 0.14 0.04 -0.06 -0.04 2.97 3.04 1xrzA17 GLN 6 H 0.02 0.15 0.10 -0.55 8.47 8.20 1xrzA17 GLN 6 HA -0.16 0.22 0.65 -0.75 4.36 4.32 1xrzA17 GLN 6 HB2 -0.12 0.01 0.02 -0.04 2.15 2.02 1xrzA17 GLN 6 HB3 -0.39 -0.01 0.09 -0.04 2.02 1.67 1xrzA17 GLN 6 HG2 -0.38 0.02 0.16 -0.04 2.40 2.16 1xrzA17 GLN 6 HG3 -0.17 0.03 0.06 -0.04 2.39 2.27 1xrzA17 GLN 6 HE21 -0.20 0.02 0.03 -0.04 6.97 6.78 1xrzA17 GLN 6 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.58 1xrzA17 TYR 7 H -0.01 -0.06 -0.51 -0.55 8.29 7.15 1xrzA17 TYR 7 HA -0.10 0.19 0.69 -0.75 4.56 4.59 1xrzA17 TYR 7 HB2 -0.49 -0.13 0.02 -0.04 3.06 2.41 1xrzA17 TYR 7 HB3 -0.56 0.06 -0.02 -0.04 2.98 2.42 1xrzA17 TYR 7 HD2 -0.08 -0.06 -0.01 -0.04 7.15 6.97 1xrzA17 TYR 7 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1xrzA17 CYS 8 H 0.14 -0.13 0.01 -0.55 8.50 7.98 1xrzA17 CYS 8 HA 0.09 0.28 0.76 -0.75 4.58 4.94 1xrzA17 CYS 8 HB2 0.18 0.01 0.15 -0.04 2.97 3.28 1xrzA17 CYS 8 HB3 0.36 0.07 -0.04 -0.04 2.97 3.31 1xrzA17 GLU 9 H 0.09 0.19 0.08 -0.55 8.60 8.40 1xrzA17 GLU 9 HA 0.03 0.25 0.72 -0.75 4.29 4.53 1xrzA17 GLU 9 HB2 0.03 0.05 -0.05 -0.04 2.09 2.07 1xrzA17 GLU 9 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 1xrzA17 GLU 9 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 1xrzA17 GLU 9 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1xrzA17 ARG 11 H -0.07 0.22 0.11 -0.55 8.46 8.16 1xrzA17 ARG 11 HA 0.00 -0.15 0.10 -0.75 4.34 3.53 1xrzA17 ARG 11 HB2 -0.01 0.03 -0.00 -0.04 1.90 1.87 1xrzA17 ARG 11 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1xrzA17 ARG 11 HG2 0.02 -0.09 -0.25 -0.04 1.67 1.32 1xrzA17 ARG 11 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.50 1xrzA17 ARG 11 HD2 0.00 0.04 -0.12 -0.04 3.22 3.11 1xrzA17 ARG 11 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.09 1xrzA17 SER 12 H 0.06 -0.02 -0.06 -0.55 8.46 7.89 1xrzA17 SER 12 HA -0.00 0.27 0.91 -0.75 4.49 4.91 1xrzA17 SER 12 HB2 0.09 -0.07 0.22 -0.04 3.95 4.15 1xrzA17 SER 12 HB3 0.02 -0.09 -0.02 -0.04 3.93 3.80 1xrzA17 ALA 13 H 0.15 -0.13 0.16 -0.55 8.40 8.03 1xrzA17 ALA 13 HA 0.12 0.04 0.42 -0.75 4.34 4.17 1xrzA17 ALA 13 HB3 0.02 0.04 0.19 -0.04 1.41 1.62 1xrzA17 ASP 14 H -0.09 0.20 -0.12 -0.55 8.40 7.84 1xrzA17 ASP 14 HA -0.82 0.28 0.80 -0.75 4.63 4.14 1xrzA17 ASP 14 HB2 -0.12 0.15 -0.09 -0.04 2.71 2.60 1xrzA17 ASP 14 HB3 -0.17 -0.09 -0.00 -0.04 2.70 2.40 1xrzA17 SER 15 H -1.20 0.27 0.14 -0.55 8.46 7.13 1xrzA17 SER 15 HA -0.22 0.10 0.43 -0.75 4.49 4.05 1xrzA17 SER 15 HB2 -0.01 0.08 0.02 -0.04 3.95 3.99 1xrzA17 SER 15 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 1xrzA17 SER 16 H -0.19 0.11 -0.07 -0.55 8.46 7.76 1xrzA17 SER 16 HA -0.04 0.10 0.32 -0.75 4.49 4.11 1xrzA17 SER 16 HB2 -0.08 -0.03 0.00 -0.04 3.95 3.79 1xrzA17 SER 16 HB3 -0.04 0.09 0.02 -0.04 3.93 3.96 1xrzA17 ASN 17 H -0.11 0.05 -0.51 -0.55 8.53 7.41 1xrzA17 ASN 17 HA -0.00 0.12 0.55 -0.75 4.76 4.67 1xrzA17 ASN 17 HB2 -0.05 -0.05 0.05 -0.04 2.88 2.79 1xrzA17 ASN 17 HB3 -0.00 0.08 0.01 -0.04 2.79 2.84 1xrzA17 ASN 17 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.94 1xrzA17 ASN 17 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.70 1xrzA17 LEU 18 H -0.04 0.47 0.08 -0.55 8.37 8.34 1xrzA17 LEU 18 HA 0.11 0.03 0.40 -0.75 4.35 4.13 1xrzA17 LEU 18 HB2 0.13 0.01 0.13 -0.04 1.64 1.86 1xrzA17 LEU 18 HB3 0.09 0.02 0.18 -0.04 1.64 1.89 1xrzA17 LEU 18 HG 0.15 0.24 -0.18 -0.04 1.64 1.81 1xrzA17 LEU 18 HD13 0.15 -0.03 -0.28 -0.04 0.93 0.73 1xrzA17 LEU 18 HD23 0.20 -0.06 -0.05 -0.04 0.89 0.94 1xrzA17 LYS 19 H 0.04 0.65 -0.17 -0.55 8.42 8.38 1xrzA17 LYS 19 HA 0.10 -0.01 0.37 -0.75 4.32 4.03 1xrzA17 LYS 19 HB2 0.04 -0.00 0.03 -0.04 1.87 1.89 1xrzA17 LYS 19 HB3 0.02 0.09 0.04 -0.04 1.79 1.91 1xrzA17 LYS 19 HG2 0.03 0.03 -0.16 -0.04 1.46 1.32 1xrzA17 LYS 19 HG3 0.06 -0.03 0.01 -0.04 1.46 1.45 1xrzA17 LYS 19 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1xrzA17 LYS 19 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1xrzA17 LYS 19 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 1xrzA17 LYS 19 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1xrzA17 THR 20 H 0.03 0.30 -0.22 -0.55 8.28 7.84 1xrzA17 THR 20 HA 0.01 0.01 0.32 -0.75 4.39 3.99 1xrzA17 THR 20 HB 0.04 0.09 0.18 -0.04 4.32 4.59 1xrzA17 THR 20 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.12 1xrzA17 HIS 21 H 0.13 0.57 -0.16 -0.55 8.41 8.40 1xrzA17 HIS 21 HA -0.01 -0.00 0.37 -0.75 4.63 4.24 1xrzA17 HIS 21 HB2 0.02 -0.01 0.09 -0.04 3.26 3.33 1xrzA17 HIS 21 HB3 0.05 0.17 0.22 -0.04 3.20 3.59 1xrzA17 HIS 21 HD2 0.18 -0.02 -0.04 -0.04 6.97 7.04 1xrzA17 HIS 21 HE1 -0.08 0.02 -0.07 -0.04 7.75 7.59 1xrzA17 ILE 22 H 0.12 0.63 -0.04 -0.55 8.25 8.40 1xrzA17 ILE 22 HA -0.07 -0.08 0.49 -0.75 4.18 3.76 1xrzA17 ILE 22 HB 0.12 0.17 0.18 -0.04 1.89 2.32 1xrzA17 ILE 22 HG12 0.47 -0.11 0.05 -0.04 1.49 1.86 1xrzA17 ILE 22 HG13 0.38 0.15 0.10 -0.04 1.21 1.80 1xrzA17 ILE 22 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.88 1xrzA17 ILE 22 HD13 0.32 -0.05 -0.02 -0.04 0.88 1.08 1xrzA17 LYS 23 H -0.01 0.63 -0.17 -0.55 8.42 8.31 1xrzA17 LYS 23 HA -0.04 0.03 0.45 -0.75 4.32 4.00 1xrzA17 LYS 23 HB2 0.00 -0.09 0.03 -0.04 1.87 1.77 1xrzA17 LYS 23 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 1xrzA17 LYS 23 HG2 -0.02 0.04 0.12 -0.04 1.46 1.56 1xrzA17 LYS 23 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 1xrzA17 LYS 23 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1xrzA17 LYS 23 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1xrzA17 LYS 23 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1xrzA17 LYS 23 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1xrzA17 THR 24 H -0.13 0.16 -0.61 -0.55 8.28 7.15 1xrzA17 THR 24 HA -0.06 0.11 0.81 -0.75 4.39 4.50 1xrzA17 THR 24 HB -0.07 -0.01 0.11 -0.04 4.32 4.31 1xrzA17 THR 24 HG23 -0.03 -0.04 -0.08 -0.04 1.22 1.04 1xrzA17 LYS 25 H -0.30 0.54 0.26 -0.55 8.42 8.36 1xrzA17 LYS 25 HA -0.16 0.15 0.72 -0.75 4.32 4.28 1xrzA17 LYS 25 HB2 -0.67 -0.01 0.07 -0.04 1.87 1.21 1xrzA17 LYS 25 HB3 -0.32 -0.04 0.03 -0.04 1.79 1.42 1xrzA17 LYS 25 HG2 -0.10 -0.01 -0.07 -0.04 1.46 1.24 1xrzA17 LYS 25 HG3 0.00 -0.06 -0.01 -0.04 1.46 1.35 1xrzA17 LYS 25 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 1xrzA17 LYS 25 HD3 -0.08 0.13 -0.09 -0.04 1.68 1.61 1xrzA17 LYS 25 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1xrzA17 LYS 25 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1xrzA17 HIS 26 H -0.28 0.21 0.16 -0.55 8.41 7.95 1xrzA17 HIS 26 HA -0.11 0.13 0.83 -0.75 4.63 4.72 1xrzA17 HIS 26 HB2 -0.25 0.11 0.29 -0.04 3.26 3.38 1xrzA17 HIS 26 HB3 -0.32 -0.03 0.02 -0.04 3.20 2.84 1xrzA17 HIS 26 HD2 -0.10 -0.04 0.02 -0.04 6.97 6.80 1xrzA17 HIS 26 HE1 0.09 -0.00 -0.10 -0.04 7.75 7.69 1xrzA17 SER 27 H -0.06 0.62 0.30 -0.55 8.46 8.77 1xrzA17 SER 27 HA -0.05 0.21 0.72 -0.75 4.49 4.62 1xrzA17 SER 27 HB2 -0.06 -0.07 0.06 -0.04 3.95 3.84 1xrzA17 SER 27 HB3 -0.11 -0.01 -0.07 -0.04 3.93 3.71 1xrzA17 LYS 28 H -0.04 0.20 -0.05 -0.55 8.42 7.98 1xrzA17 LYS 28 HA -0.04 0.08 0.40 -0.75 4.32 4.01 1xrzA17 LYS 28 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 1xrzA17 LYS 28 HB3 -0.02 -0.09 0.19 -0.04 1.79 1.82 1xrzA17 LYS 28 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.24 1xrzA17 LYS 28 HG3 -0.02 0.03 -0.00 -0.04 1.46 1.42 1xrzA17 LYS 28 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1xrzA17 LYS 28 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1xrzA17 LYS 28 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1xrzA17 LYS 28 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1xrzA17 GLU 29 H -0.02 0.02 0.16 -0.55 8.60 8.21 1xrzA17 GLU 29 HA -0.02 0.23 0.81 -0.75 4.29 4.56 1xrzA17 GLU 29 HB2 -0.01 0.02 -0.08 -0.04 2.09 1.97 1xrzA17 GLU 29 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.95 1xrzA17 GLU 29 HG2 -0.01 0.00 -0.20 -0.04 2.34 2.09 1xrzA17 GLU 29 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 1xrzA17 LYS 30 H -0.02 -0.03 0.12 -0.55 8.42 7.94 1xrzA17 LYS 30 HA -0.02 0.28 0.68 -0.75 4.32 4.51 1xrzA17 LYS 30 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1xrzA17 LYS 30 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 1xrzA17 LYS 30 HG2 -0.01 -0.08 0.10 -0.04 1.46 1.42 1xrzA17 LYS 30 HG3 -0.01 0.04 0.10 -0.04 1.46 1.55 1xrzA17 LYS 30 HD2 -0.01 0.02 0.03 -0.04 1.69 1.70 1xrzA17 LYS 30 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1xrzA17 LYS 30 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1xrzA17 LYS 30 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99