============================================================================= 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 8.745 4.749 -1.249 -99.200 -91.000 TYR 7 0.840 -0.229 -2.754 6.626 -99.200 -91.000 PHE 12 1.000 2.376 0.535 -2.922 -99.200 -91.000 HIS 21 0.900 -1.725 -1.235 -1.342 -99.200 -91.000 HIS 26 0.900 -3.764 -3.919 2.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7znfA6 LYS 1 HA -0.03 -0.12 0.14 -0.75 4.32 3.55 7znfA6 LYS 1 HB2 -0.05 0.00 -0.07 -0.04 1.87 1.71 7znfA6 LYS 1 HB3 -0.04 0.06 0.08 -0.04 1.79 1.84 7znfA6 LYS 1 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.34 7znfA6 LYS 1 HG3 -0.08 -0.03 -0.08 -0.04 1.46 1.23 7znfA6 LYS 1 HD2 -0.07 -0.08 -0.48 -0.04 1.69 1.01 7znfA6 LYS 1 HD3 -0.01 -0.04 -0.34 -0.04 1.68 1.26 7znfA6 LYS 1 HE2 -0.03 -0.06 -0.14 -0.04 2.99 2.72 7znfA6 LYS 1 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 7znfA6 THR 2 H -0.06 0.48 0.36 -0.55 8.28 8.51 7znfA6 THR 2 HA -0.21 0.19 0.93 -0.75 4.39 4.55 7znfA6 THR 2 HB -0.79 -0.10 0.12 -0.04 4.32 3.52 7znfA6 THR 2 HG23 -0.75 -0.02 -0.04 -0.04 1.22 0.37 7znfA6 TYR 3 H -0.06 0.13 0.18 -0.55 8.29 7.99 7znfA6 TYR 3 HA 0.05 0.24 0.85 -0.75 4.56 4.94 7znfA6 TYR 3 HB2 0.17 0.01 -0.08 -0.04 3.06 3.13 7znfA6 TYR 3 HB3 0.08 0.06 0.11 -0.04 2.98 3.18 7znfA6 TYR 3 HD2 0.10 0.01 -0.18 -0.04 7.15 7.04 7znfA6 TYR 3 HE2 0.05 -0.05 -0.37 -0.04 6.85 6.44 7znfA6 GLN 4 H 0.24 0.20 0.17 -0.55 8.47 8.53 7znfA6 GLN 4 HA 0.10 0.10 0.88 -0.75 4.36 4.69 7znfA6 GLN 4 HB2 0.02 0.07 0.23 -0.04 2.15 2.42 7znfA6 GLN 4 HB3 0.03 -0.00 -0.09 -0.04 2.02 1.91 7znfA6 GLN 4 HG2 0.07 -0.08 -0.03 -0.04 2.40 2.32 7znfA6 GLN 4 HG3 0.08 0.13 -0.29 -0.04 2.39 2.26 7znfA6 GLN 4 HE21 0.03 0.39 0.11 -0.04 6.97 7.45 7znfA6 GLN 4 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 7znfA6 CYS 5 H 0.15 0.38 0.27 -0.55 8.50 8.75 7znfA6 CYS 5 HA 0.28 0.15 0.75 -0.75 4.58 5.00 7znfA6 CYS 5 HB2 0.50 0.05 -0.02 -0.04 2.97 3.46 7znfA6 CYS 5 HB3 0.26 -0.03 0.06 -0.04 2.97 3.21 7znfA6 GLN 6 H 0.05 0.14 0.10 -0.55 8.47 8.22 7znfA6 GLN 6 HA -0.11 0.25 0.76 -0.75 4.36 4.51 7znfA6 GLN 6 HB2 -0.42 -0.01 0.11 -0.04 2.15 1.78 7znfA6 GLN 6 HB3 -0.26 0.04 0.18 -0.04 2.02 1.94 7znfA6 GLN 6 HG2 -0.05 0.09 -0.15 -0.04 2.40 2.25 7znfA6 GLN 6 HG3 -0.02 -0.04 -0.23 -0.04 2.39 2.05 7znfA6 GLN 6 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.90 7znfA6 GLN 6 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 7znfA6 TYR 7 H 0.05 -0.01 -0.19 -0.55 8.29 7.59 7znfA6 TYR 7 HA -0.10 0.21 0.81 -0.75 4.56 4.73 7znfA6 TYR 7 HB2 -0.44 -0.14 0.10 -0.04 3.06 2.54 7znfA6 TYR 7 HB3 -0.65 0.07 0.04 -0.04 2.98 2.39 7znfA6 TYR 7 HD2 -0.05 -0.05 0.03 -0.04 7.15 7.04 7znfA6 TYR 7 HE2 -0.02 -0.00 -0.00 -0.04 6.85 6.79 7znfA6 CYS 8 H 0.25 -0.10 0.07 -0.55 8.50 8.17 7znfA6 CYS 8 HA 0.11 0.27 0.74 -0.75 4.58 4.96 7znfA6 CYS 8 HB2 0.20 0.01 0.12 -0.04 2.97 3.26 7znfA6 CYS 8 HB3 0.40 0.06 -0.05 -0.04 2.97 3.34 7znfA6 GLU 9 H 0.10 0.16 0.04 -0.55 8.60 8.35 7znfA6 GLU 9 HA 0.03 0.24 0.85 -0.75 4.29 4.66 7znfA6 GLU 9 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 7znfA6 GLU 9 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 7znfA6 GLU 9 HG2 0.03 -0.00 0.13 -0.04 2.34 2.46 7znfA6 GLU 9 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 7znfA6 LYS 10 H 0.02 0.14 -0.04 -0.55 8.42 7.99 7znfA6 LYS 10 HA -0.16 0.22 0.85 -0.75 4.32 4.47 7znfA6 LYS 10 HB2 -0.04 -0.01 -0.09 -0.04 1.87 1.68 7znfA6 LYS 10 HB3 -0.30 -0.06 -0.05 -0.04 1.79 1.34 7znfA6 LYS 10 HG2 -0.71 0.13 0.00 -0.04 1.46 0.85 7znfA6 LYS 10 HG3 -0.20 0.04 0.11 -0.04 1.46 1.36 7znfA6 LYS 10 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.67 7znfA6 LYS 10 HD3 -0.29 -0.04 -0.07 -0.04 1.68 1.23 7znfA6 LYS 10 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 7znfA6 LYS 10 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 7znfA6 ARG 11 H -0.46 0.18 0.17 -0.55 8.46 7.80 7znfA6 ARG 11 HA -0.44 0.18 1.01 -0.75 4.34 4.33 7znfA6 ARG 11 HB2 -0.22 -0.02 0.03 -0.04 1.90 1.65 7znfA6 ARG 11 HB3 -0.16 0.10 0.07 -0.04 1.80 1.77 7znfA6 ARG 11 HG2 -0.15 -0.08 -0.26 -0.04 1.67 1.14 7znfA6 ARG 11 HG3 -0.10 0.05 -0.08 -0.04 1.67 1.50 7znfA6 ARG 11 HD2 -0.11 0.07 -0.14 -0.04 3.22 3.00 7znfA6 ARG 11 HD3 -0.06 0.00 -0.16 -0.04 3.22 2.97 7znfA6 PHE 12 H -0.09 0.73 0.32 -0.55 8.34 8.75 7znfA6 PHE 12 HA 0.04 0.17 0.72 -0.75 4.62 4.80 7znfA6 PHE 12 HB2 0.21 0.00 -0.20 -0.04 3.15 3.12 7znfA6 PHE 12 HB3 0.09 -0.14 -0.03 -0.04 3.06 2.93 7znfA6 PHE 12 HD2 0.04 0.02 -0.30 -0.04 7.28 7.00 7znfA6 PHE 12 HE2 -0.11 0.01 -0.31 -0.04 7.38 6.93 7znfA6 PHE 12 HZ -1.17 -0.03 -0.21 -0.04 7.32 5.87 7znfA6 ALA 13 H 0.24 0.06 0.16 -0.55 8.40 8.32 7znfA6 ALA 13 HA 0.05 0.15 0.90 -0.75 4.34 4.69 7znfA6 ALA 13 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 7znfA6 ASP 14 H 0.21 0.02 0.17 -0.55 8.40 8.26 7znfA6 ASP 14 HA 0.34 0.23 0.87 -0.75 4.63 5.32 7znfA6 ASP 14 HB2 0.10 0.13 -0.02 -0.04 2.71 2.88 7znfA6 ASP 14 HB3 0.09 -0.04 0.15 -0.04 2.70 2.86 7znfA6 SER 15 H 0.14 0.30 0.08 -0.55 8.46 8.44 7znfA6 SER 15 HA -0.57 0.06 0.30 -0.75 4.49 3.53 7znfA6 SER 15 HB2 -0.20 0.07 -0.02 -0.04 3.95 3.76 7znfA6 SER 15 HB3 -0.23 0.09 0.11 -0.04 3.93 3.87 7znfA6 SER 16 H -0.03 0.09 -0.35 -0.55 8.46 7.62 7znfA6 SER 16 HA -0.05 0.06 0.34 -0.75 4.49 4.09 7znfA6 SER 16 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 7znfA6 SER 16 HB3 -0.01 0.07 0.04 -0.04 3.93 3.98 7znfA6 ASN 17 H -0.01 0.50 -0.10 -0.55 8.53 8.37 7znfA6 ASN 17 HA -0.02 0.08 0.43 -0.75 4.76 4.50 7znfA6 ASN 17 HB2 0.14 -0.09 0.14 -0.04 2.88 3.04 7znfA6 ASN 17 HB3 0.24 0.06 0.02 -0.04 2.79 3.07 7znfA6 ASN 17 HD21 0.09 0.28 0.24 -0.04 7.03 7.61 7znfA6 ASN 17 HD22 0.07 0.04 0.08 -0.04 7.74 7.89 7znfA6 LEU 18 H -0.26 0.07 -0.19 -0.55 8.37 7.45 7znfA6 LEU 18 HA -1.92 -0.00 0.19 -0.75 4.35 1.87 7znfA6 LEU 18 HB2 -0.30 -0.07 -0.08 -0.04 1.64 1.15 7znfA6 LEU 18 HB3 -0.36 0.10 0.11 -0.04 1.64 1.45 7znfA6 LEU 18 HG -0.19 0.04 -0.33 -0.04 1.64 1.12 7znfA6 LEU 18 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 7znfA6 LEU 18 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.63 7znfA6 LYS 19 H -0.23 0.57 -0.21 -0.55 8.42 7.99 7znfA6 LYS 19 HA -0.10 0.01 0.31 -0.75 4.32 3.78 7znfA6 LYS 19 HB2 -0.11 -0.04 0.01 -0.04 1.87 1.70 7znfA6 LYS 19 HB3 -0.09 0.09 0.11 -0.04 1.79 1.85 7znfA6 LYS 19 HG2 -0.06 0.04 -0.23 -0.04 1.46 1.16 7znfA6 LYS 19 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.32 7znfA6 LYS 19 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.52 7znfA6 LYS 19 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 7znfA6 LYS 19 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 7znfA6 LYS 19 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.90 7znfA6 THR 20 H -0.10 0.43 -0.05 -0.55 8.28 8.02 7znfA6 THR 20 HA -0.06 0.05 0.32 -0.75 4.39 3.95 7znfA6 THR 20 HB -0.03 -0.02 -0.05 -0.04 4.32 4.18 7znfA6 THR 20 HG23 -0.03 0.03 0.07 -0.04 1.22 1.24 7znfA6 HIS 21 H -0.07 0.65 -0.15 -0.55 8.41 8.30 7znfA6 HIS 21 HA -0.03 -0.03 0.28 -0.75 4.63 4.09 7znfA6 HIS 21 HB2 0.02 -0.03 -0.01 -0.04 3.26 3.20 7znfA6 HIS 21 HB3 -0.45 0.23 0.07 -0.04 3.20 3.00 7znfA6 HIS 21 HD2 0.21 0.03 -0.12 -0.04 6.97 7.05 7znfA6 HIS 21 HE1 0.08 0.01 -0.07 -0.04 7.75 7.73 7znfA6 ILE 22 H -0.06 0.53 -0.28 -0.55 8.25 7.89 7znfA6 ILE 22 HA -0.12 -0.09 0.50 -0.75 4.18 3.72 7znfA6 ILE 22 HB -0.05 0.20 0.14 -0.04 1.89 2.14 7znfA6 ILE 22 HG12 0.35 -0.15 0.04 -0.04 1.49 1.69 7znfA6 ILE 22 HG13 0.19 0.14 0.08 -0.04 1.21 1.58 7znfA6 ILE 22 HG23 -0.27 -0.01 -0.02 -0.04 0.93 0.59 7znfA6 ILE 22 HD13 0.17 -0.02 -0.03 -0.04 0.88 0.95 7znfA6 LYS 23 H -0.10 0.44 -0.15 -0.55 8.42 8.05 7znfA6 LYS 23 HA -0.09 0.09 0.47 -0.75 4.32 4.03 7znfA6 LYS 23 HB2 -0.07 -0.03 0.05 -0.04 1.87 1.79 7znfA6 LYS 23 HB3 -0.06 -0.03 0.14 -0.04 1.79 1.79 7znfA6 LYS 23 HG2 -0.04 -0.08 0.04 -0.04 1.46 1.33 7znfA6 LYS 23 HG3 -0.05 0.26 0.12 -0.04 1.46 1.75 7znfA6 LYS 23 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 7znfA6 LYS 23 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.52 7znfA6 LYS 23 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.86 7znfA6 LYS 23 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 7znfA6 THR 24 H -0.19 0.11 -1.07 -0.55 8.28 6.57 7znfA6 THR 24 HA -0.08 -0.01 0.67 -0.75 4.39 4.22 7znfA6 THR 24 HB -0.13 0.03 0.04 -0.04 4.32 4.22 7znfA6 THR 24 HG23 -0.04 -0.03 -0.13 -0.04 1.22 0.98 7znfA6 LYS 25 H -0.36 0.59 0.23 -0.55 8.42 8.33 7znfA6 LYS 25 HA -0.16 0.16 0.75 -0.75 4.32 4.32 7znfA6 LYS 25 HB2 -0.79 0.01 0.14 -0.04 1.87 1.19 7znfA6 LYS 25 HB3 -0.32 -0.01 0.04 -0.04 1.79 1.46 7znfA6 LYS 25 HG2 -0.09 0.04 -0.03 -0.04 1.46 1.33 7znfA6 LYS 25 HG3 -0.16 -0.01 -0.01 -0.04 1.46 1.24 7znfA6 LYS 25 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.68 7znfA6 LYS 25 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.64 7znfA6 LYS 25 HE2 0.16 -0.01 -0.02 -0.04 2.99 3.08 7znfA6 LYS 25 HE3 0.14 -0.02 -0.02 -0.04 2.99 3.05 7znfA6 HIS 26 H -0.46 0.16 0.18 -0.55 8.41 7.75 7znfA6 HIS 26 HA -0.11 0.16 0.75 -0.75 4.63 4.68 7znfA6 HIS 26 HB2 -0.33 0.11 0.31 -0.04 3.26 3.32 7znfA6 HIS 26 HB3 -0.27 -0.01 0.21 -0.04 3.20 3.08 7znfA6 HIS 26 HD2 -0.20 -0.03 0.05 -0.04 6.97 6.74 7znfA6 HIS 26 HE1 0.11 -0.00 -0.10 -0.04 7.75 7.72 7znfA6 SER 27 H -0.09 0.23 -0.96 -0.55 8.46 7.10 7znfA6 SER 27 HA -0.06 0.16 0.63 -0.75 4.49 4.46 7znfA6 SER 27 HB2 -0.09 -0.01 -0.36 -0.04 3.95 3.45 7znfA6 SER 27 HB3 -0.07 0.06 -0.46 -0.04 3.93 3.41 7znfA6 LYS 28 H -0.04 0.04 0.01 -0.55 8.42 7.88 7znfA6 LYS 28 HA -0.03 0.23 0.81 -0.75 4.32 4.59 7znfA6 LYS 28 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 7znfA6 LYS 28 HB3 -0.02 0.04 -0.08 -0.04 1.79 1.68 7znfA6 LYS 28 HG2 -0.03 -0.07 0.08 -0.04 1.46 1.40 7znfA6 LYS 28 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 7znfA6 LYS 28 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 7znfA6 LYS 28 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 7znfA6 LYS 28 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 7znfA6 LYS 28 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 7znfA6 GLU 29 H -0.03 0.05 0.00 -0.55 8.60 8.08 7znfA6 GLU 29 HA -0.02 0.19 0.75 -0.75 4.29 4.45 7znfA6 GLU 29 HB2 -0.02 0.01 -0.04 -0.04 2.09 2.01 7znfA6 GLU 29 HB3 -0.02 0.01 0.16 -0.04 1.99 2.10 7znfA6 GLU 29 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.32 7znfA6 GLU 29 HG3 -0.02 0.01 0.11 -0.04 2.34 2.40 7znfA6 LYS 30 H -0.04 0.19 -0.44 -0.55 8.42 7.57 7znfA6 LYS 30 HA -0.05 0.07 -0.04 -0.75 4.32 3.54 7znfA6 LYS 30 HB2 -0.03 -0.02 -0.11 -0.04 1.87 1.68 7znfA6 LYS 30 HB3 -0.04 0.05 0.10 -0.04 1.79 1.86 7znfA6 LYS 30 HG2 -0.05 0.25 0.03 -0.04 1.46 1.65 7znfA6 LYS 30 HG3 -0.03 -0.05 -0.07 -0.04 1.46 1.27 7znfA6 LYS 30 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 7znfA6 LYS 30 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 7znfA6 LYS 30 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.93 7znfA6 LYS 30 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94