============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 9.961 4.483 -0.232 -99.200 -91.000 TYR 7 0.840 -1.560 -3.463 6.775 -99.200 -91.000 PHE 12 1.000 2.434 0.641 -2.960 -99.200 -91.000 HIS 21 0.900 -1.933 -0.898 -1.270 -99.200 -91.000 HIS 26 0.900 -3.603 -4.012 2.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7znfA12 LYS 1 HA -0.13 -0.10 0.20 -0.75 4.32 3.55 7znfA12 LYS 1 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 7znfA12 LYS 1 HB3 -0.14 0.04 -0.02 -0.04 1.79 1.63 7znfA12 LYS 1 HG2 -0.07 0.01 0.01 -0.04 1.46 1.38 7znfA12 LYS 1 HG3 -0.13 0.03 -0.02 -0.04 1.46 1.31 7znfA12 LYS 1 HD2 -0.05 0.02 0.05 -0.04 1.69 1.67 7znfA12 LYS 1 HD3 -0.08 -0.16 0.14 -0.04 1.68 1.53 7znfA12 LYS 1 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.96 7znfA12 LYS 1 HE3 -0.04 0.02 0.06 -0.04 2.99 2.98 7znfA12 THR 2 H -0.18 0.02 0.10 -0.55 8.28 7.66 7znfA12 THR 2 HA -0.17 -0.05 0.46 -0.75 4.39 3.88 7znfA12 THR 2 HB -0.07 -0.02 -0.02 -0.04 4.32 4.17 7znfA12 THR 2 HG23 -0.06 -0.00 0.10 -0.04 1.22 1.22 7znfA12 TYR 3 H 0.02 -0.07 0.24 -0.55 8.29 7.93 7znfA12 TYR 3 HA 0.05 0.27 0.99 -0.75 4.56 5.11 7znfA12 TYR 3 HB2 0.10 -0.18 -0.12 -0.04 3.06 2.82 7znfA12 TYR 3 HB3 0.02 0.06 -0.02 -0.04 2.98 3.00 7znfA12 TYR 3 HD2 0.02 -0.06 -0.23 -0.04 7.15 6.83 7znfA12 TYR 3 HE2 0.01 -0.08 -0.05 -0.04 6.85 6.68 7znfA12 GLN 4 H 0.22 0.29 0.23 -0.55 8.47 8.66 7znfA12 GLN 4 HA 0.35 0.09 0.89 -0.75 4.36 4.93 7znfA12 GLN 4 HB2 0.09 -0.05 -0.11 -0.04 2.15 2.05 7znfA12 GLN 4 HB3 0.10 0.08 0.05 -0.04 2.02 2.21 7znfA12 GLN 4 HG2 0.10 0.14 0.10 -0.04 2.40 2.70 7znfA12 GLN 4 HG3 0.06 -0.02 0.00 -0.04 2.39 2.39 7znfA12 GLN 4 HE21 0.06 0.15 0.12 -0.04 6.97 7.26 7znfA12 GLN 4 HE22 0.05 -0.10 0.03 -0.04 7.69 7.63 7znfA12 CYS 5 H 0.26 0.30 0.25 -0.55 8.50 8.77 7znfA12 CYS 5 HA 0.06 0.14 0.72 -0.75 4.58 4.74 7znfA12 CYS 5 HB2 0.42 0.02 -0.00 -0.04 2.97 3.36 7znfA12 CYS 5 HB3 0.31 -0.01 0.06 -0.04 2.97 3.28 7znfA12 GLN 6 H 0.04 0.10 0.12 -0.55 8.47 8.19 7znfA12 GLN 6 HA -0.07 0.25 0.77 -0.75 4.36 4.56 7znfA12 GLN 6 HB2 -0.23 -0.02 0.08 -0.04 2.15 1.93 7znfA12 GLN 6 HB3 -0.23 0.04 0.19 -0.04 2.02 1.98 7znfA12 GLN 6 HG2 -0.08 0.01 -0.02 -0.04 2.40 2.27 7znfA12 GLN 6 HG3 -0.05 0.08 -0.09 -0.04 2.39 2.29 7znfA12 GLN 6 HE21 0.03 0.06 -0.36 -0.04 6.97 6.66 7znfA12 GLN 6 HE22 0.03 0.41 -0.12 -0.04 7.69 7.97 7znfA12 TYR 7 H 0.07 -0.05 -0.09 -0.55 8.29 7.66 7znfA12 TYR 7 HA -0.13 0.23 0.80 -0.75 4.56 4.71 7znfA12 TYR 7 HB2 -0.69 -0.17 0.09 -0.04 3.06 2.24 7znfA12 TYR 7 HB3 -0.98 0.05 -0.04 -0.04 2.98 1.98 7znfA12 TYR 7 HD2 -0.13 -0.07 0.01 -0.04 7.15 6.92 7znfA12 TYR 7 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.75 7znfA12 CYS 8 H 0.22 -0.10 0.09 -0.55 8.50 8.17 7znfA12 CYS 8 HA 0.13 0.29 0.76 -0.75 4.58 5.00 7znfA12 CYS 8 HB2 0.20 0.00 0.09 -0.04 2.97 3.22 7znfA12 CYS 8 HB3 0.41 0.07 -0.05 -0.04 2.97 3.36 7znfA12 GLU 9 H 0.11 0.18 0.03 -0.55 8.60 8.37 7znfA12 GLU 9 HA 0.08 0.23 0.89 -0.75 4.29 4.74 7znfA12 GLU 9 HB2 0.05 0.05 -0.04 -0.04 2.09 2.11 7znfA12 GLU 9 HB3 0.04 -0.01 0.19 -0.04 1.99 2.17 7znfA12 GLU 9 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 7znfA12 GLU 9 HG3 0.02 -0.03 0.03 -0.04 2.34 2.33 7znfA12 LYS 10 H 0.14 0.15 -0.08 -0.55 8.42 8.08 7znfA12 LYS 10 HA -0.08 0.23 0.88 -0.75 4.32 4.59 7znfA12 LYS 10 HB2 0.01 -0.04 -0.08 -0.04 1.87 1.72 7znfA12 LYS 10 HB3 -0.10 -0.05 -0.07 -0.04 1.79 1.52 7znfA12 LYS 10 HG2 -0.35 -0.01 -0.02 -0.04 1.46 1.04 7znfA12 LYS 10 HG3 -0.61 0.13 0.07 -0.04 1.46 1.00 7znfA12 LYS 10 HD2 -0.16 0.03 0.06 -0.04 1.69 1.59 7znfA12 LYS 10 HD3 -0.13 0.03 0.16 -0.04 1.68 1.70 7znfA12 LYS 10 HE2 0.01 -0.07 -0.09 -0.04 2.99 2.80 7znfA12 LYS 10 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 7znfA12 ARG 11 H -0.31 0.19 0.18 -0.55 8.46 7.97 7znfA12 ARG 11 HA 0.01 0.17 0.98 -0.75 4.34 4.74 7znfA12 ARG 11 HB2 -0.13 0.01 0.08 -0.04 1.90 1.81 7znfA12 ARG 11 HB3 -0.06 0.01 0.02 -0.04 1.80 1.74 7znfA12 ARG 11 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 7znfA12 ARG 11 HG3 -0.04 -0.07 -0.41 -0.04 1.67 1.11 7znfA12 ARG 11 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.10 7znfA12 ARG 11 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 7znfA12 PHE 12 H 0.19 0.58 0.34 -0.55 8.34 8.90 7znfA12 PHE 12 HA 0.01 0.17 0.91 -0.75 4.62 4.95 7znfA12 PHE 12 HB2 0.10 0.07 0.05 -0.04 3.15 3.32 7znfA12 PHE 12 HB3 0.04 -0.07 0.09 -0.04 3.06 3.08 7znfA12 PHE 12 HD2 0.01 -0.02 -0.24 -0.04 7.28 6.98 7znfA12 PHE 12 HE2 -0.10 0.01 -0.29 -0.04 7.38 6.97 7znfA12 PHE 12 HZ -1.06 -0.02 -0.16 -0.04 7.32 6.04 7znfA12 ALA 13 H 0.28 0.38 0.31 -0.55 8.40 8.82 7znfA12 ALA 13 HA 0.08 -0.11 0.52 -0.75 4.34 4.07 7znfA12 ALA 13 HB3 0.05 0.04 0.19 -0.04 1.41 1.66 7znfA12 ASP 14 H 0.21 0.22 -0.82 -0.55 8.40 7.46 7znfA12 ASP 14 HA 0.22 0.27 0.71 -0.75 4.63 5.08 7znfA12 ASP 14 HB2 0.08 -0.03 0.10 -0.04 2.71 2.82 7znfA12 ASP 14 HB3 0.10 0.12 0.01 -0.04 2.70 2.88 7znfA12 SER 15 H 0.01 0.24 0.08 -0.55 8.46 8.24 7znfA12 SER 15 HA -0.20 0.13 0.76 -0.75 4.49 4.43 7znfA12 SER 15 HB2 -0.71 0.11 -0.05 -0.04 3.95 3.26 7znfA12 SER 15 HB3 -0.20 0.05 0.09 -0.04 3.93 3.83 7znfA12 SER 16 H 0.02 -0.01 -0.17 -0.55 8.46 7.75 7znfA12 SER 16 HA -0.02 0.27 0.84 -0.75 4.49 4.83 7znfA12 SER 16 HB2 0.01 0.08 0.02 -0.04 3.95 4.02 7znfA12 SER 16 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 7znfA12 ASN 17 H 0.07 -0.09 0.01 -0.55 8.53 7.97 7znfA12 ASN 17 HA 0.10 0.17 0.47 -0.75 4.76 4.75 7znfA12 ASN 17 HB2 0.30 -0.06 0.12 -0.04 2.88 3.20 7znfA12 ASN 17 HB3 0.33 0.09 0.01 -0.04 2.79 3.17 7znfA12 ASN 17 HD21 0.09 0.03 0.03 -0.04 7.03 7.14 7znfA12 ASN 17 HD22 0.06 0.04 0.02 -0.04 7.74 7.81 7znfA12 LEU 18 H -0.05 0.11 -0.11 -0.55 8.37 7.77 7znfA12 LEU 18 HA -0.72 0.02 0.24 -0.75 4.35 3.14 7znfA12 LEU 18 HB2 -0.93 0.05 0.01 -0.04 1.64 0.73 7znfA12 LEU 18 HB3 -0.32 -0.03 -0.02 -0.04 1.64 1.23 7znfA12 LEU 18 HG -0.23 0.04 -0.31 -0.04 1.64 1.10 7znfA12 LEU 18 HD13 -0.61 -0.03 -0.09 -0.04 0.93 0.17 7znfA12 LEU 18 HD23 -0.22 0.04 -0.03 -0.04 0.89 0.63 7znfA12 LYS 19 H -0.11 0.05 -0.61 -0.55 8.42 7.20 7znfA12 LYS 19 HA -0.05 0.04 0.25 -0.75 4.32 3.80 7znfA12 LYS 19 HB2 -0.05 0.07 -0.01 -0.04 1.87 1.84 7znfA12 LYS 19 HB3 -0.01 0.10 -0.01 -0.04 1.79 1.82 7znfA12 LYS 19 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.26 7znfA12 LYS 19 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.40 7znfA12 LYS 19 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 7znfA12 LYS 19 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 7znfA12 LYS 19 HE2 -0.02 0.05 0.12 -0.04 2.99 3.11 7znfA12 LYS 19 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 7znfA12 THR 20 H 0.02 0.26 -0.34 -0.55 8.28 7.67 7znfA12 THR 20 HA 0.00 0.10 0.63 -0.75 4.39 4.38 7znfA12 THR 20 HB 0.03 -0.02 -0.09 -0.04 4.32 4.19 7znfA12 THR 20 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 7znfA12 HIS 21 H 0.14 0.51 0.02 -0.55 8.41 8.54 7znfA12 HIS 21 HA 0.07 -0.00 0.33 -0.75 4.63 4.27 7znfA12 HIS 21 HB2 0.35 -0.00 -0.02 -0.04 3.26 3.54 7znfA12 HIS 21 HB3 -0.01 0.13 0.13 -0.04 3.20 3.41 7znfA12 HIS 21 HD2 0.21 -0.02 -0.08 -0.04 6.97 7.04 7znfA12 HIS 21 HE1 0.04 0.02 -0.07 -0.04 7.75 7.70 7znfA12 ILE 22 H 0.03 0.38 -0.32 -0.55 8.25 7.79 7znfA12 ILE 22 HA -0.17 -0.09 0.42 -0.75 4.18 3.59 7znfA12 ILE 22 HB 0.05 0.11 0.06 -0.04 1.89 2.07 7znfA12 ILE 22 HG12 0.43 -0.11 0.01 -0.04 1.49 1.78 7znfA12 ILE 22 HG13 0.19 0.02 0.02 -0.04 1.21 1.40 7znfA12 ILE 22 HG23 0.12 0.03 -0.07 -0.04 0.93 0.96 7znfA12 ILE 22 HD13 0.14 0.01 -0.03 -0.04 0.88 0.96 7znfA12 LYS 23 H -0.03 0.19 -0.06 -0.55 8.42 7.97 7znfA12 LYS 23 HA -0.04 0.04 0.29 -0.75 4.32 3.86 7znfA12 LYS 23 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 7znfA12 LYS 23 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.76 7znfA12 LYS 23 HG2 -0.01 0.14 0.24 -0.04 1.46 1.80 7znfA12 LYS 23 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 7znfA12 LYS 23 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 7znfA12 LYS 23 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 7znfA12 LYS 23 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 7znfA12 LYS 23 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 7znfA12 THR 24 H -0.11 0.25 -0.81 -0.55 8.28 7.07 7znfA12 THR 24 HA -0.06 0.15 0.80 -0.75 4.39 4.53 7znfA12 THR 24 HB -0.04 -0.04 -0.04 -0.04 4.32 4.15 7znfA12 THR 24 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 7znfA12 LYS 25 H -0.28 0.63 0.23 -0.55 8.42 8.44 7znfA12 LYS 25 HA -0.18 0.06 0.64 -0.75 4.32 4.08 7znfA12 LYS 25 HB2 -0.83 0.11 0.13 -0.04 1.87 1.23 7znfA12 LYS 25 HB3 -0.55 -0.06 -0.00 -0.04 1.79 1.14 7znfA12 LYS 25 HG2 0.07 -0.06 0.01 -0.04 1.46 1.44 7znfA12 LYS 25 HG3 -0.07 -0.00 0.04 -0.04 1.46 1.38 7znfA12 LYS 25 HD2 -0.09 -0.08 -0.19 -0.04 1.69 1.29 7znfA12 LYS 25 HD3 -0.04 0.13 0.11 -0.04 1.68 1.84 7znfA12 LYS 25 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.02 7znfA12 LYS 25 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 7znfA12 HIS 26 H -0.40 0.46 0.12 -0.55 8.41 8.04 7znfA12 HIS 26 HA -0.20 0.11 0.72 -0.75 4.63 4.50 7znfA12 HIS 26 HB2 -0.42 0.01 0.18 -0.04 3.26 3.00 7znfA12 HIS 26 HB3 -0.74 0.05 0.10 -0.04 3.20 2.57 7znfA12 HIS 26 HD2 -0.08 -0.04 -0.01 -0.04 6.97 6.79 7znfA12 HIS 26 HE1 0.11 0.00 -0.13 -0.04 7.75 7.69 7znfA12 SER 27 H -0.10 0.06 -0.66 -0.55 8.46 7.21 7znfA12 SER 27 HA -0.06 0.17 0.69 -0.75 4.49 4.53 7znfA12 SER 27 HB2 -0.07 0.18 -0.41 -0.04 3.95 3.61 7znfA12 SER 27 HB3 -0.06 0.04 -0.10 -0.04 3.93 3.76 7znfA12 LYS 28 H -0.06 -0.04 -0.01 -0.55 8.42 7.76 7znfA12 LYS 28 HA -0.03 0.20 0.72 -0.75 4.32 4.46 7znfA12 LYS 28 HB2 -0.03 -0.10 0.22 -0.04 1.87 1.91 7znfA12 LYS 28 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.75 7znfA12 LYS 28 HG2 -0.02 0.04 -0.05 -0.04 1.46 1.38 7znfA12 LYS 28 HG3 -0.04 0.01 -0.07 -0.04 1.46 1.32 7znfA12 LYS 28 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.62 7znfA12 LYS 28 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 7znfA12 LYS 28 HE2 -0.04 -0.05 0.10 -0.04 2.99 2.97 7znfA12 LYS 28 HE3 -0.03 -0.04 0.05 -0.04 2.99 2.93 7znfA12 GLU 29 H -0.03 0.09 0.13 -0.55 8.60 8.24 7znfA12 GLU 29 HA -0.00 -0.06 0.33 -0.75 4.29 3.81 7znfA12 GLU 29 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 7znfA12 GLU 29 HB3 0.01 0.00 0.17 -0.04 1.99 2.13 7znfA12 GLU 29 HG2 0.10 -0.01 0.10 -0.04 2.34 2.49 7znfA12 GLU 29 HG3 -0.03 -0.03 0.21 -0.04 2.34 2.45 7znfA12 LYS 30 H -0.01 -0.01 -0.04 -0.55 8.42 7.82 7znfA12 LYS 30 HA -0.00 0.06 0.19 -0.75 4.32 3.81 7znfA12 LYS 30 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 7znfA12 LYS 30 HB3 0.01 0.01 -0.09 -0.04 1.79 1.67 7znfA12 LYS 30 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 7znfA12 LYS 30 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 7znfA12 LYS 30 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 7znfA12 LYS 30 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 7znfA12 LYS 30 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 7znfA12 LYS 30 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96