============================================================================= 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 10.071 4.221 0.689 -99.200 -91.000 TYR 7 0.840 -0.443 -2.151 6.139 -99.200 -91.000 PHE 12 1.000 1.863 0.695 -3.468 -99.200 -91.000 HIS 21 0.900 -2.130 -1.066 -1.489 -99.200 -91.000 HIS 26 0.900 -3.496 -3.889 2.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7znfA9 LYS 1 HA -0.26 0.04 0.17 -0.75 4.32 3.52 7znfA9 LYS 1 HB2 -0.10 0.05 -0.05 -0.04 1.87 1.73 7znfA9 LYS 1 HB3 -0.12 0.02 0.03 -0.04 1.79 1.68 7znfA9 LYS 1 HG2 -0.07 -0.07 0.04 -0.04 1.46 1.31 7znfA9 LYS 1 HG3 -0.05 0.05 -0.05 -0.04 1.46 1.37 7znfA9 LYS 1 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 7znfA9 LYS 1 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 7znfA9 LYS 1 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 7znfA9 LYS 1 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.89 7znfA9 THR 2 H -0.21 0.27 -0.08 -0.55 8.28 7.71 7znfA9 THR 2 HA -0.02 0.05 0.79 -0.75 4.39 4.46 7znfA9 THR 2 HB 0.04 0.02 0.15 -0.04 4.32 4.49 7znfA9 THR 2 HG23 0.03 0.00 0.03 -0.04 1.22 1.25 7znfA9 TYR 3 H 0.03 -0.31 0.09 -0.55 8.29 7.55 7znfA9 TYR 3 HA 0.06 0.25 0.87 -0.75 4.56 4.99 7znfA9 TYR 3 HB2 0.09 -0.10 -0.11 -0.04 3.06 2.90 7znfA9 TYR 3 HB3 0.08 0.18 0.03 -0.04 2.98 3.23 7znfA9 TYR 3 HD2 0.03 0.04 -0.32 -0.04 7.15 6.85 7znfA9 TYR 3 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 7znfA9 GLN 4 H 0.21 0.21 0.17 -0.55 8.47 8.51 7znfA9 GLN 4 HA 0.33 0.02 0.90 -0.75 4.36 4.86 7znfA9 GLN 4 HB2 0.10 0.11 0.25 -0.04 2.15 2.57 7znfA9 GLN 4 HB3 0.09 -0.05 -0.01 -0.04 2.02 2.02 7znfA9 GLN 4 HG2 0.09 -0.08 0.04 -0.04 2.40 2.40 7znfA9 GLN 4 HG3 0.09 0.16 -0.20 -0.04 2.39 2.40 7znfA9 GLN 4 HE21 0.05 0.49 0.16 -0.04 6.97 7.63 7znfA9 GLN 4 HE22 0.03 -0.06 0.04 -0.04 7.69 7.66 7znfA9 CYS 5 H 0.24 0.38 0.29 -0.55 8.50 8.87 7znfA9 CYS 5 HA 0.23 0.13 0.75 -0.75 4.58 4.94 7znfA9 CYS 5 HB2 0.46 0.04 -0.01 -0.04 2.97 3.41 7znfA9 CYS 5 HB3 0.30 -0.02 0.05 -0.04 2.97 3.26 7znfA9 GLN 6 H 0.29 0.14 0.09 -0.55 8.47 8.44 7znfA9 GLN 6 HA -0.04 0.26 0.78 -0.75 4.36 4.60 7znfA9 GLN 6 HB2 -0.26 0.00 0.09 -0.04 2.15 1.94 7znfA9 GLN 6 HB3 -0.17 0.05 0.15 -0.04 2.02 2.00 7znfA9 GLN 6 HG2 0.02 -0.08 -0.21 -0.04 2.40 2.09 7znfA9 GLN 6 HG3 -0.07 0.02 -0.05 -0.04 2.39 2.24 7znfA9 GLN 6 HE21 -0.02 -0.01 -0.11 -0.04 6.97 6.79 7znfA9 GLN 6 HE22 -0.05 -0.03 -0.16 -0.04 7.69 7.41 7znfA9 TYR 7 H 0.16 -0.06 -0.18 -0.55 8.29 7.66 7znfA9 TYR 7 HA -0.15 0.23 0.80 -0.75 4.56 4.68 7znfA9 TYR 7 HB2 -0.71 -0.17 0.08 -0.04 3.06 2.22 7znfA9 TYR 7 HB3 -0.95 0.10 -0.01 -0.04 2.98 2.09 7znfA9 TYR 7 HD2 -0.13 -0.13 -0.03 -0.04 7.15 6.82 7znfA9 TYR 7 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 7znfA9 CYS 8 H 0.22 -0.13 0.05 -0.55 8.50 8.10 7znfA9 CYS 8 HA 0.12 0.28 0.73 -0.75 4.58 4.95 7znfA9 CYS 8 HB2 0.20 0.02 0.10 -0.04 2.97 3.25 7znfA9 CYS 8 HB3 0.40 0.09 -0.08 -0.04 2.97 3.34 7znfA9 GLU 9 H 0.11 0.18 0.03 -0.55 8.60 8.37 7znfA9 GLU 9 HA 0.06 0.23 0.85 -0.75 4.29 4.68 7znfA9 GLU 9 HB2 0.03 -0.00 0.19 -0.04 2.09 2.28 7znfA9 GLU 9 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 7znfA9 GLU 9 HG2 0.02 0.02 -0.03 -0.04 2.34 2.32 7znfA9 GLU 9 HG3 0.03 0.10 -0.15 -0.04 2.34 2.28 7znfA9 LYS 10 H 0.10 0.15 -0.04 -0.55 8.42 8.07 7znfA9 LYS 10 HA -0.12 0.22 0.87 -0.75 4.32 4.53 7znfA9 LYS 10 HB2 -0.02 -0.01 -0.12 -0.04 1.87 1.68 7znfA9 LYS 10 HB3 -0.11 -0.07 -0.03 -0.04 1.79 1.54 7znfA9 LYS 10 HG2 -0.77 0.16 0.02 -0.04 1.46 0.83 7znfA9 LYS 10 HG3 -0.23 0.03 0.10 -0.04 1.46 1.33 7znfA9 LYS 10 HD2 -0.46 -0.07 -0.06 -0.04 1.69 1.06 7znfA9 LYS 10 HD3 -0.13 0.04 -0.01 -0.04 1.68 1.53 7znfA9 LYS 10 HE2 0.07 -0.05 -0.05 -0.04 2.99 2.91 7znfA9 LYS 10 HE3 0.17 0.02 -0.02 -0.04 2.99 3.11 7znfA9 ARG 11 H -0.39 0.19 0.18 -0.55 8.46 7.89 7znfA9 ARG 11 HA -0.11 0.11 0.97 -0.75 4.34 4.56 7znfA9 ARG 11 HB2 -0.07 0.01 0.05 -0.04 1.90 1.84 7znfA9 ARG 11 HB3 -0.09 0.02 -0.05 -0.04 1.80 1.63 7znfA9 ARG 11 HG2 -0.10 0.03 -0.03 -0.04 1.67 1.53 7znfA9 ARG 11 HG3 -0.21 -0.05 0.07 -0.04 1.67 1.44 7znfA9 ARG 11 HD2 -0.12 0.02 -0.11 -0.04 3.22 2.97 7znfA9 ARG 11 HD3 -0.25 0.00 -0.56 -0.04 3.22 2.37 7znfA9 PHE 12 H 0.07 0.40 0.34 -0.55 8.34 8.60 7znfA9 PHE 12 HA -0.01 0.18 0.85 -0.75 4.62 4.89 7znfA9 PHE 12 HB2 0.05 0.11 0.11 -0.04 3.15 3.38 7znfA9 PHE 12 HB3 0.02 -0.23 0.05 -0.04 3.06 2.86 7znfA9 PHE 12 HD2 0.01 0.02 -0.21 -0.04 7.28 7.06 7znfA9 PHE 12 HE2 -0.10 0.01 -0.23 -0.04 7.38 7.01 7znfA9 PHE 12 HZ -1.18 -0.01 -0.15 -0.04 7.32 5.94 7znfA9 ALA 13 H 0.18 0.23 0.35 -0.55 8.40 8.62 7znfA9 ALA 13 HA 0.01 -0.06 0.50 -0.75 4.34 4.04 7znfA9 ALA 13 HB3 0.00 0.04 0.33 -0.04 1.41 1.74 7znfA9 ASP 14 H 0.03 -0.30 0.19 -0.55 8.40 7.77 7znfA9 ASP 14 HA -0.71 0.19 0.19 -0.75 4.63 3.56 7znfA9 ASP 14 HB2 -0.17 0.22 0.23 -0.04 2.71 2.95 7znfA9 ASP 14 HB3 -0.06 -0.02 0.18 -0.04 2.70 2.77 7znfA9 SER 15 H -0.01 0.31 0.02 -0.55 8.46 8.23 7znfA9 SER 15 HA 0.09 0.03 0.69 -0.75 4.49 4.55 7znfA9 SER 15 HB2 0.09 0.03 0.14 -0.04 3.95 4.17 7znfA9 SER 15 HB3 0.30 0.04 0.04 -0.04 3.93 4.28 7znfA9 SER 16 H 0.03 0.22 -0.64 -0.55 8.46 7.53 7znfA9 SER 16 HA 0.01 0.25 0.79 -0.75 4.49 4.79 7znfA9 SER 16 HB2 0.00 0.05 -0.08 -0.04 3.95 3.88 7znfA9 SER 16 HB3 0.03 -0.00 -0.04 -0.04 3.93 3.88 7znfA9 ASN 17 H 0.06 0.08 0.02 -0.55 8.53 8.15 7znfA9 ASN 17 HA 0.04 0.21 0.63 -0.75 4.76 4.89 7znfA9 ASN 17 HB2 0.33 -0.02 0.09 -0.04 2.88 3.24 7znfA9 ASN 17 HB3 0.24 0.04 0.02 -0.04 2.79 3.05 7znfA9 ASN 17 HD21 0.14 0.10 -0.01 -0.04 7.03 7.22 7znfA9 ASN 17 HD22 0.07 0.05 -0.01 -0.04 7.74 7.81 7znfA9 LEU 18 H -0.17 0.08 0.02 -0.55 8.37 7.75 7znfA9 LEU 18 HA -1.33 0.05 0.26 -0.75 4.35 2.57 7znfA9 LEU 18 HB2 -0.54 0.09 0.02 -0.04 1.64 1.17 7znfA9 LEU 18 HB3 -0.15 -0.10 0.04 -0.04 1.64 1.38 7znfA9 LEU 18 HG -0.14 0.01 -0.33 -0.04 1.64 1.14 7znfA9 LEU 18 HD13 -0.29 -0.03 -0.14 -0.04 0.93 0.43 7znfA9 LEU 18 HD23 0.04 0.03 -0.05 -0.04 0.89 0.87 7znfA9 LYS 19 H -0.09 0.04 -0.68 -0.55 8.42 7.13 7znfA9 LYS 19 HA -0.04 0.03 0.21 -0.75 4.32 3.76 7znfA9 LYS 19 HB2 -0.02 0.14 -0.18 -0.04 1.87 1.77 7znfA9 LYS 19 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.67 7znfA9 LYS 19 HG2 -0.01 -0.09 -0.06 -0.04 1.46 1.26 7znfA9 LYS 19 HG3 -0.01 0.07 -0.36 -0.04 1.46 1.13 7znfA9 LYS 19 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.60 7znfA9 LYS 19 HD3 0.01 0.03 0.04 -0.04 1.68 1.73 7znfA9 LYS 19 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 7znfA9 LYS 19 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 7znfA9 THR 20 H -0.05 0.45 -0.48 -0.55 8.28 7.65 7znfA9 THR 20 HA -0.04 0.13 0.76 -0.75 4.39 4.49 7znfA9 THR 20 HB -0.01 -0.01 -0.03 -0.04 4.32 4.23 7znfA9 THR 20 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 7znfA9 HIS 21 H 0.02 0.32 0.05 -0.55 8.41 8.25 7znfA9 HIS 21 HA 0.00 0.03 0.33 -0.75 4.63 4.23 7znfA9 HIS 21 HB2 0.13 0.01 0.02 -0.04 3.26 3.39 7znfA9 HIS 21 HB3 -0.35 0.09 0.13 -0.04 3.20 3.03 7znfA9 HIS 21 HD2 0.06 -0.03 -0.12 -0.04 6.97 6.84 7znfA9 HIS 21 HE1 0.06 0.04 -0.07 -0.04 7.75 7.75 7znfA9 ILE 22 H -0.12 0.40 -0.35 -0.55 8.25 7.64 7znfA9 ILE 22 HA -0.35 -0.02 0.42 -0.75 4.18 3.48 7znfA9 ILE 22 HB -0.15 0.07 0.01 -0.04 1.89 1.78 7znfA9 ILE 22 HG12 -0.06 -0.08 -0.02 -0.04 1.49 1.28 7znfA9 ILE 22 HG13 0.02 0.03 -0.01 -0.04 1.21 1.21 7znfA9 ILE 22 HG23 -0.55 0.02 -0.11 -0.04 0.93 0.24 7znfA9 ILE 22 HD13 0.06 0.01 -0.09 -0.04 0.88 0.81 7znfA9 LYS 23 H -0.13 0.22 -0.07 -0.55 8.42 7.89 7znfA9 LYS 23 HA -0.09 -0.07 0.33 -0.75 4.32 3.73 7znfA9 LYS 23 HB2 -0.07 0.13 0.13 -0.04 1.87 2.03 7znfA9 LYS 23 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 7znfA9 LYS 23 HG2 -0.07 0.12 0.20 -0.04 1.46 1.67 7znfA9 LYS 23 HG3 -0.04 -0.01 0.12 -0.04 1.46 1.49 7znfA9 LYS 23 HD2 -0.06 -0.07 -0.01 -0.04 1.69 1.52 7znfA9 LYS 23 HD3 -0.03 0.03 0.03 -0.04 1.68 1.66 7znfA9 LYS 23 HE2 -0.04 -0.02 0.06 -0.04 2.99 2.95 7znfA9 LYS 23 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 7znfA9 THR 24 H -0.16 0.29 -0.63 -0.55 8.28 7.23 7znfA9 THR 24 HA -0.09 0.11 0.74 -0.75 4.39 4.40 7znfA9 THR 24 HB -0.06 -0.04 -0.04 -0.04 4.32 4.14 7znfA9 THR 24 HG23 -0.09 0.03 -0.05 -0.04 1.22 1.08 7znfA9 LYS 25 H -0.38 0.57 0.26 -0.55 8.42 8.31 7znfA9 LYS 25 HA -0.23 0.10 0.64 -0.75 4.32 4.08 7znfA9 LYS 25 HB2 -1.04 -0.02 0.05 -0.04 1.87 0.82 7znfA9 LYS 25 HB3 -0.45 -0.05 0.07 -0.04 1.79 1.32 7znfA9 LYS 25 HG2 -0.23 0.07 0.09 -0.04 1.46 1.35 7znfA9 LYS 25 HG3 0.01 -0.09 0.01 -0.04 1.46 1.35 7znfA9 LYS 25 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.59 7znfA9 LYS 25 HD3 -0.10 0.08 -0.13 -0.04 1.68 1.48 7znfA9 LYS 25 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 7znfA9 LYS 25 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 7znfA9 HIS 26 H -0.35 0.47 0.08 -0.55 8.41 8.06 7znfA9 HIS 26 HA -0.09 0.16 0.85 -0.75 4.63 4.79 7znfA9 HIS 26 HB2 -0.47 -0.05 0.10 -0.04 3.26 2.80 7znfA9 HIS 26 HB3 -0.28 0.04 -0.00 -0.04 3.20 2.92 7znfA9 HIS 26 HD2 -0.48 -0.07 -0.04 -0.04 6.97 6.33 7znfA9 HIS 26 HE1 0.12 -0.00 -0.15 -0.04 7.75 7.68 7znfA9 SER 27 H -0.13 0.35 -0.02 -0.55 8.46 8.11 7znfA9 SER 27 HA -0.07 0.15 0.31 -0.75 4.49 4.12 7znfA9 SER 27 HB2 -0.04 0.07 -0.24 -0.04 3.95 3.70 7znfA9 SER 27 HB3 -0.02 0.18 0.26 -0.04 3.93 4.31 7znfA9 LYS 28 H -0.03 0.07 0.18 -0.55 8.42 8.09 7znfA9 LYS 28 HA 0.00 0.21 0.68 -0.75 4.32 4.46 7znfA9 LYS 28 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 7znfA9 LYS 28 HB3 -0.00 0.00 0.13 -0.04 1.79 1.88 7znfA9 LYS 28 HG2 -0.04 -0.03 -0.53 -0.04 1.46 0.81 7znfA9 LYS 28 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.31 7znfA9 LYS 28 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 7znfA9 LYS 28 HD3 0.02 0.13 0.10 -0.04 1.68 1.89 7znfA9 LYS 28 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 7znfA9 LYS 28 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 7znfA9 GLU 29 H -0.01 0.00 0.13 -0.55 8.60 8.17 7znfA9 GLU 29 HA 0.00 0.22 0.83 -0.75 4.29 4.58 7znfA9 GLU 29 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 7znfA9 GLU 29 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 7znfA9 GLU 29 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 7znfA9 GLU 29 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 7znfA9 LYS 30 H 0.00 0.10 0.06 -0.55 8.42 8.02 7znfA9 LYS 30 HA 0.00 0.05 0.14 -0.75 4.32 3.76 7znfA9 LYS 30 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 7znfA9 LYS 30 HB3 0.00 0.04 -0.06 -0.04 1.79 1.73 7znfA9 LYS 30 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 7znfA9 LYS 30 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 7znfA9 LYS 30 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 7znfA9 LYS 30 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 7znfA9 LYS 30 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 7znfA9 LYS 30 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96