============================================================================= 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 -3.783 10.998 -7.426 -99.200 -91.000 TYR 7 0.840 -0.799 -4.473 -6.132 -99.200 -91.000 HIS 20 0.900 2.002 0.877 -0.448 -99.200 -91.000 HIS 25 0.900 0.531 -4.151 -1.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrzA2 LYS 1 HA -0.05 -0.04 0.22 -0.75 4.32 3.68 1xrzA2 LYS 1 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.85 1xrzA2 LYS 1 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.70 1xrzA2 LYS 1 HG2 0.02 0.00 -0.12 -0.04 1.46 1.31 1xrzA2 LYS 1 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1xrzA2 LYS 1 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1xrzA2 LYS 1 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1xrzA2 LYS 1 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1xrzA2 LYS 1 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1xrzA2 THR 2 H -0.10 0.14 0.11 -0.55 8.28 7.88 1xrzA2 THR 2 HA 0.08 0.14 0.86 -0.75 4.39 4.72 1xrzA2 THR 2 HB 0.03 0.18 0.17 -0.04 4.32 4.66 1xrzA2 THR 2 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1xrzA2 TYR 3 H 0.21 0.61 0.34 -0.55 8.29 8.90 1xrzA2 TYR 3 HA 0.00 0.15 0.78 -0.75 4.56 4.74 1xrzA2 TYR 3 HB2 0.00 -0.00 -0.13 -0.04 3.06 2.89 1xrzA2 TYR 3 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 1xrzA2 TYR 3 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 1xrzA2 TYR 3 HE2 0.00 0.06 -0.03 -0.04 6.85 6.84 1xrzA2 GLN 4 H 0.11 0.15 0.12 -0.55 8.47 8.31 1xrzA2 GLN 4 HA 0.03 0.12 0.93 -0.75 4.36 4.69 1xrzA2 GLN 4 HB2 0.03 -0.12 0.19 -0.04 2.15 2.20 1xrzA2 GLN 4 HB3 0.02 0.03 -0.07 -0.04 2.02 1.96 1xrzA2 GLN 4 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 1xrzA2 GLN 4 HG3 0.05 0.14 -0.23 -0.04 2.39 2.31 1xrzA2 GLN 4 HE21 0.04 0.56 0.15 -0.04 6.97 7.68 1xrzA2 GLN 4 HE22 0.02 -0.07 0.03 -0.04 7.69 7.63 1xrzA2 CYS 5 H 0.04 0.07 0.17 -0.55 8.50 8.24 1xrzA2 CYS 5 HA 0.13 0.15 0.72 -0.75 4.58 4.83 1xrzA2 CYS 5 HB2 0.05 0.07 0.02 -0.04 2.97 3.07 1xrzA2 CYS 5 HB3 0.16 0.06 -0.11 -0.04 2.97 3.04 1xrzA2 GLN 6 H 0.26 0.11 0.15 -0.55 8.47 8.44 1xrzA2 GLN 6 HA 0.03 0.24 0.71 -0.75 4.36 4.59 1xrzA2 GLN 6 HB2 0.16 -0.03 0.06 -0.04 2.15 2.30 1xrzA2 GLN 6 HB3 -0.06 0.04 0.16 -0.04 2.02 2.12 1xrzA2 GLN 6 HG2 0.06 -0.00 -0.01 -0.04 2.40 2.41 1xrzA2 GLN 6 HG3 0.04 0.07 -0.06 -0.04 2.39 2.39 1xrzA2 GLN 6 HE21 0.07 0.04 -0.31 -0.04 6.97 6.73 1xrzA2 GLN 6 HE22 0.10 0.41 -0.05 -0.04 7.69 8.10 1xrzA2 TYR 7 H 0.24 -0.14 -0.10 -0.55 8.29 7.75 1xrzA2 TYR 7 HA -0.12 0.22 0.83 -0.75 4.56 4.75 1xrzA2 TYR 7 HB2 -0.60 -0.12 0.09 -0.04 3.06 2.39 1xrzA2 TYR 7 HB3 -0.77 0.07 -0.00 -0.04 2.98 2.24 1xrzA2 TYR 7 HD2 -0.15 -0.12 -0.09 -0.04 7.15 6.75 1xrzA2 TYR 7 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.72 1xrzA2 CYS 8 H 0.24 -0.18 0.04 -0.55 8.50 8.06 1xrzA2 CYS 8 HA 0.12 0.27 0.72 -0.75 4.58 4.94 1xrzA2 CYS 8 HB2 0.18 -0.00 0.14 -0.04 2.97 3.25 1xrzA2 CYS 8 HB3 0.45 0.07 -0.06 -0.04 2.97 3.40 1xrzA2 GLU 9 H 0.09 0.20 0.07 -0.55 8.60 8.42 1xrzA2 GLU 9 HA 0.05 0.25 0.75 -0.75 4.29 4.59 1xrzA2 GLU 9 HB2 0.03 0.06 -0.07 -0.04 2.09 2.07 1xrzA2 GLU 9 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1xrzA2 GLU 9 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1xrzA2 GLU 9 HG3 0.02 -0.00 0.08 -0.04 2.34 2.39 1xrzA2 ARG 11 H -0.05 0.17 0.10 -0.55 8.46 8.12 1xrzA2 ARG 11 HA -0.00 0.02 0.38 -0.75 4.34 3.98 1xrzA2 ARG 11 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 1xrzA2 ARG 11 HB3 -0.01 -0.03 0.17 -0.04 1.80 1.88 1xrzA2 ARG 11 HG2 0.00 -0.02 -0.22 -0.04 1.67 1.39 1xrzA2 ARG 11 HG3 0.00 0.05 -0.05 -0.04 1.67 1.63 1xrzA2 ARG 11 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1xrzA2 ARG 11 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1xrzA2 SER 12 H 0.04 0.78 0.37 -0.55 8.46 9.11 1xrzA2 SER 12 HA 0.01 0.14 0.76 -0.75 4.49 4.65 1xrzA2 SER 12 HB2 0.03 0.14 -0.01 -0.04 3.95 4.07 1xrzA2 SER 12 HB3 0.01 -0.21 0.12 -0.04 3.93 3.80 1xrzA2 ALA 13 H 0.03 0.07 0.20 -0.55 8.40 8.16 1xrzA2 ALA 13 HA 0.14 0.20 0.87 -0.75 4.34 4.79 1xrzA2 ALA 13 HB3 0.04 0.01 0.07 -0.04 1.41 1.50 1xrzA2 ASP 14 H 0.02 -0.08 0.11 -0.55 8.40 7.90 1xrzA2 ASP 14 HA -0.13 0.30 0.80 -0.75 4.63 4.85 1xrzA2 ASP 14 HB2 -0.02 0.15 -0.02 -0.04 2.71 2.78 1xrzA2 ASP 14 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.64 1xrzA2 SER 15 H -0.14 0.11 0.18 -0.55 8.46 8.06 1xrzA2 SER 15 HA -0.09 0.24 0.81 -0.75 4.49 4.70 1xrzA2 SER 15 HB2 -0.28 0.12 -0.01 -0.04 3.95 3.75 1xrzA2 SER 15 HB3 -0.13 -0.02 0.12 -0.04 3.93 3.86 1xrzA2 SER 16 H -0.06 0.11 0.17 -0.55 8.46 8.13 1xrzA2 SER 16 HA -0.02 0.13 0.39 -0.75 4.49 4.23 1xrzA2 SER 16 HB2 -0.03 0.06 0.16 -0.04 3.95 4.10 1xrzA2 SER 16 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 1xrzA2 ASN 17 H -0.02 0.01 -0.33 -0.55 8.53 7.64 1xrzA2 ASN 17 HA 0.01 0.12 0.39 -0.75 4.76 4.53 1xrzA2 ASN 17 HB2 -0.00 -0.08 -0.07 -0.04 2.88 2.68 1xrzA2 ASN 17 HB3 0.01 0.09 -0.04 -0.04 2.79 2.80 1xrzA2 ASN 17 HD21 -0.00 0.06 -0.03 -0.04 7.03 7.02 1xrzA2 ASN 17 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 1xrzA2 LEU 18 H -0.00 0.04 -0.48 -0.55 8.37 7.38 1xrzA2 LEU 18 HA 0.06 0.01 0.31 -0.75 4.35 3.98 1xrzA2 LEU 18 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1xrzA2 LEU 18 HB3 0.02 0.09 0.17 -0.04 1.64 1.88 1xrzA2 LEU 18 HG 0.12 -0.09 -0.17 -0.04 1.64 1.46 1xrzA2 LEU 18 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.66 1xrzA2 LEU 18 HD23 0.08 0.00 0.04 -0.04 0.89 0.96 1xrzA2 LYS 19 H 0.02 0.56 -0.25 -0.55 8.42 8.20 1xrzA2 LYS 19 HA 0.03 -0.01 0.41 -0.75 4.32 3.99 1xrzA2 LYS 19 HB2 0.00 0.15 0.14 -0.04 1.87 2.12 1xrzA2 LYS 19 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1xrzA2 LYS 19 HG2 0.03 -0.03 0.00 -0.04 1.46 1.41 1xrzA2 LYS 19 HG3 0.01 0.19 -0.01 -0.04 1.46 1.60 1xrzA2 LYS 19 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1xrzA2 LYS 19 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1xrzA2 LYS 19 HE2 -0.02 -0.13 -0.20 -0.04 2.99 2.60 1xrzA2 LYS 19 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1xrzA2 THR 20 H 0.02 0.40 -0.15 -0.55 8.28 8.00 1xrzA2 THR 20 HA -0.01 0.01 0.36 -0.75 4.39 3.99 1xrzA2 THR 20 HB 0.02 0.10 0.19 -0.04 4.32 4.59 1xrzA2 THR 20 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 1xrzA2 HIS 21 H 0.10 0.65 -0.16 -0.55 8.41 8.45 1xrzA2 HIS 21 HA -0.03 0.01 0.31 -0.75 4.63 4.15 1xrzA2 HIS 21 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.21 1xrzA2 HIS 21 HB3 0.00 0.15 0.20 -0.04 3.20 3.51 1xrzA2 HIS 21 HD2 0.08 0.01 -0.02 -0.04 6.97 6.99 1xrzA2 HIS 21 HE1 -0.11 0.03 -0.10 -0.04 7.75 7.53 1xrzA2 ILE 22 H -0.00 0.54 -0.16 -0.55 8.25 8.08 1xrzA2 ILE 22 HA -0.29 -0.08 0.43 -0.75 4.18 3.49 1xrzA2 ILE 22 HB -0.14 0.20 0.22 -0.04 1.89 2.13 1xrzA2 ILE 22 HG12 -0.10 -0.13 0.06 -0.04 1.49 1.28 1xrzA2 ILE 22 HG13 0.15 0.20 0.12 -0.04 1.21 1.64 1xrzA2 ILE 22 HG23 -0.61 -0.02 -0.08 -0.04 0.93 0.17 1xrzA2 ILE 22 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.79 1xrzA2 LYS 23 H -0.10 0.56 -0.03 -0.55 8.42 8.28 1xrzA2 LYS 23 HA -0.08 -0.12 0.27 -0.75 4.32 3.63 1xrzA2 LYS 23 HB2 -0.05 -0.00 0.11 -0.04 1.87 1.89 1xrzA2 LYS 23 HB3 -0.05 0.16 0.10 -0.04 1.79 1.96 1xrzA2 LYS 23 HG2 -0.04 -0.01 -0.12 -0.04 1.46 1.25 1xrzA2 LYS 23 HG3 -0.04 0.08 0.05 -0.04 1.46 1.52 1xrzA2 LYS 23 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1xrzA2 LYS 23 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1xrzA2 LYS 23 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1xrzA2 LYS 23 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 1xrzA2 THR 24 H -0.12 0.45 -0.39 -0.55 8.28 7.67 1xrzA2 THR 24 HA -0.07 0.15 0.80 -0.75 4.39 4.51 1xrzA2 THR 24 HB -0.06 -0.02 0.02 -0.04 4.32 4.22 1xrzA2 THR 24 HG23 -0.04 -0.03 0.08 -0.04 1.22 1.19 1xrzA2 LYS 25 H -0.29 0.39 0.18 -0.55 8.42 8.15 1xrzA2 LYS 25 HA -0.18 0.13 0.88 -0.75 4.32 4.40 1xrzA2 LYS 25 HB2 -0.89 -0.00 -0.00 -0.04 1.87 0.93 1xrzA2 LYS 25 HB3 -0.36 -0.09 0.01 -0.04 1.79 1.31 1xrzA2 LYS 25 HG2 -0.11 0.03 -0.13 -0.04 1.46 1.21 1xrzA2 LYS 25 HG3 0.16 -0.12 -0.04 -0.04 1.46 1.42 1xrzA2 LYS 25 HD2 -0.07 0.18 0.00 -0.04 1.69 1.76 1xrzA2 LYS 25 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 1xrzA2 LYS 25 HE2 -0.08 0.02 0.06 -0.04 2.99 2.94 1xrzA2 LYS 25 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1xrzA2 HIS 26 H -0.27 0.41 0.31 -0.55 8.41 8.31 1xrzA2 HIS 26 HA -0.07 0.12 0.79 -0.75 4.63 4.72 1xrzA2 HIS 26 HB2 -0.31 0.05 0.16 -0.04 3.26 3.12 1xrzA2 HIS 26 HB3 -0.15 -0.03 0.01 -0.04 3.20 2.99 1xrzA2 HIS 26 HD2 -0.39 -0.05 0.01 -0.04 6.97 6.49 1xrzA2 HIS 26 HE1 0.11 0.01 -0.14 -0.04 7.75 7.69 1xrzA2 SER 27 H -0.09 0.30 0.08 -0.55 8.46 8.21 1xrzA2 SER 27 HA -0.02 0.14 0.64 -0.75 4.49 4.49 1xrzA2 SER 27 HB2 -0.03 -0.04 -0.10 -0.04 3.95 3.74 1xrzA2 SER 27 HB3 -0.06 0.13 -0.03 -0.04 3.93 3.93 1xrzA2 LYS 28 H -0.03 -0.09 0.07 -0.55 8.42 7.81 1xrzA2 LYS 28 HA -0.05 0.24 0.98 -0.75 4.32 4.73 1xrzA2 LYS 28 HB2 -0.03 0.04 -0.07 -0.04 1.87 1.78 1xrzA2 LYS 28 HB3 -0.02 -0.13 0.14 -0.04 1.79 1.74 1xrzA2 LYS 28 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.25 1xrzA2 LYS 28 HG3 -0.03 0.07 0.07 -0.04 1.46 1.53 1xrzA2 LYS 28 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 1xrzA2 LYS 28 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1xrzA2 LYS 28 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1xrzA2 LYS 28 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1xrzA2 GLU 29 H -0.02 0.01 0.10 -0.55 8.60 8.13 1xrzA2 GLU 29 HA -0.02 0.18 0.75 -0.75 4.29 4.44 1xrzA2 GLU 29 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.19 1xrzA2 GLU 29 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.04 1xrzA2 GLU 29 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.32 1xrzA2 GLU 29 HG3 -0.02 -0.05 -0.39 -0.04 2.34 1.85 1xrzA2 LYS 30 H -0.03 0.31 -0.08 -0.55 8.42 8.07 1xrzA2 LYS 30 HA -0.01 0.23 0.66 -0.75 4.32 4.44 1xrzA2 LYS 30 HB2 -0.03 -0.02 -0.04 -0.04 1.87 1.74 1xrzA2 LYS 30 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 1xrzA2 LYS 30 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 1xrzA2 LYS 30 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1xrzA2 LYS 30 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1xrzA2 LYS 30 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1xrzA2 LYS 30 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.83 1xrzA2 LYS 30 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80