============================================================================= 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. PHE 3 1.000 -3.004 7.097 -5.240 -99.200 -91.000 PHE 12 1.000 -1.948 1.504 1.230 -99.200 -91.000 HIS 17 0.900 1.756 7.626 1.564 -99.200 -91.000 HIS 21 0.900 -0.147 -2.843 1.348 -99.200 -91.000 HIS 25 0.900 -0.164 -7.910 -0.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A34 LYS 1 HA -0.01 -0.05 0.19 -0.75 4.32 3.69 1xf7A34 LYS 1 HB2 0.04 -0.05 0.10 -0.04 1.87 1.91 1xf7A34 LYS 1 HB3 0.10 0.02 0.18 -0.04 1.79 2.05 1xf7A34 LYS 1 HG2 0.10 0.03 0.06 -0.04 1.46 1.61 1xf7A34 LYS 1 HG3 0.02 -0.02 0.04 -0.04 1.46 1.47 1xf7A34 LYS 1 HD2 0.08 -0.03 0.03 -0.04 1.69 1.73 1xf7A34 LYS 1 HD3 0.05 -0.01 0.04 -0.04 1.68 1.72 1xf7A34 LYS 1 HE2 0.06 -0.06 0.04 -0.04 2.99 3.00 1xf7A34 LYS 1 HE3 0.09 0.03 0.07 -0.04 2.99 3.14 1xf7A34 PRO 2 HA 0.15 0.19 0.26 -0.51 4.44 4.53 1xf7A34 PRO 2 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.15 1xf7A34 PRO 2 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 1xf7A34 PRO 2 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.00 1xf7A34 PRO 2 HG3 0.01 0.07 0.09 -0.04 2.03 2.17 1xf7A34 PRO 2 HD2 -0.09 0.01 0.13 -0.04 3.68 3.69 1xf7A34 PRO 2 HD3 -0.03 0.17 0.21 -0.04 3.65 3.96 1xf7A34 PHE 3 H 0.27 0.43 0.22 -0.55 8.34 8.71 1xf7A34 PHE 3 HA 0.06 0.16 0.69 -0.75 4.62 4.78 1xf7A34 PHE 3 HB2 0.17 -0.09 -0.13 -0.04 3.15 3.06 1xf7A34 PHE 3 HB3 0.10 -0.08 0.01 -0.04 3.06 3.05 1xf7A34 PHE 3 HD2 0.03 0.01 -0.35 -0.04 7.28 6.93 1xf7A34 PHE 3 HE2 -0.01 0.10 -0.04 -0.04 7.38 7.40 1xf7A34 PHE 3 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1xf7A34 GLN 4 H 0.20 0.23 0.18 -0.55 8.47 8.53 1xf7A34 GLN 4 HA 0.22 0.24 0.97 -0.75 4.36 5.03 1xf7A34 GLN 4 HB2 0.06 0.05 -0.20 -0.04 2.15 2.01 1xf7A34 GLN 4 HB3 0.07 -0.01 -0.06 -0.04 2.02 1.97 1xf7A34 GLN 4 HG2 0.07 0.14 -0.12 -0.04 2.40 2.45 1xf7A34 GLN 4 HG3 0.05 0.05 -0.07 -0.04 2.39 2.38 1xf7A34 GLN 4 HE21 -0.00 0.03 -0.22 -0.04 6.97 6.73 1xf7A34 GLN 4 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1xf7A34 CYS 5 H 0.18 0.59 0.35 -0.55 8.50 9.08 1xf7A34 CYS 5 HA 0.18 0.15 0.76 -0.75 4.58 4.93 1xf7A34 CYS 5 HB2 0.32 0.12 0.12 -0.04 2.97 3.49 1xf7A34 CYS 5 HB3 0.20 -0.27 0.32 -0.04 2.97 3.19 1xf7A34 LYS 6 H 0.11 0.22 0.14 -0.55 8.42 8.33 1xf7A34 LYS 6 HA 0.04 0.21 0.67 -0.75 4.32 4.49 1xf7A34 LYS 6 HB2 0.04 0.01 0.15 -0.04 1.87 2.03 1xf7A34 LYS 6 HB3 0.03 0.06 0.17 -0.04 1.79 2.01 1xf7A34 LYS 6 HG2 0.05 0.05 -0.12 -0.04 1.46 1.39 1xf7A34 LYS 6 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.46 1xf7A34 LYS 6 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 1xf7A34 LYS 6 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1xf7A34 LYS 6 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 1xf7A34 LYS 6 HE3 0.04 0.00 0.04 -0.04 2.99 3.03 1xf7A34 THR 7 H 0.05 -0.17 -0.59 -0.55 8.28 7.02 1xf7A34 THR 7 HA -0.08 0.26 0.78 -0.75 4.39 4.61 1xf7A34 THR 7 HB -0.34 -0.11 0.01 -0.04 4.32 3.84 1xf7A34 THR 7 HG23 -0.50 0.03 -0.03 -0.04 1.22 0.67 1xf7A34 CYS 8 H 0.07 -0.22 0.09 -0.55 8.50 7.89 1xf7A34 CYS 8 HA 0.01 0.29 0.85 -0.75 4.58 4.98 1xf7A34 CYS 8 HB2 0.11 0.08 0.01 -0.04 2.97 3.14 1xf7A34 CYS 8 HB3 0.12 0.04 -0.10 -0.04 2.97 2.99 1xf7A34 GLN 9 H 0.08 -0.30 0.12 -0.55 8.47 7.82 1xf7A34 GLN 9 HA 0.04 0.20 0.43 -0.75 4.36 4.29 1xf7A34 GLN 9 HB2 0.01 0.26 0.20 -0.04 2.15 2.58 1xf7A34 GLN 9 HB3 0.01 -0.02 0.19 -0.04 2.02 2.16 1xf7A34 GLN 9 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 1xf7A34 GLN 9 HG3 0.02 0.04 -0.00 -0.04 2.39 2.41 1xf7A34 GLN 9 HE21 0.03 0.14 -0.03 -0.04 6.97 7.07 1xf7A34 GLN 9 HE22 0.00 0.04 -0.61 -0.04 7.69 7.09 1xf7A34 ARG 10 H 0.06 -0.09 0.24 -0.55 8.46 8.11 1xf7A34 ARG 10 HA -0.12 0.23 0.80 -0.75 4.34 4.50 1xf7A34 ARG 10 HB2 -0.04 0.05 -0.04 -0.04 1.90 1.84 1xf7A34 ARG 10 HB3 -0.15 -0.13 0.06 -0.04 1.80 1.55 1xf7A34 ARG 10 HG2 -0.97 0.13 -0.11 -0.04 1.67 0.68 1xf7A34 ARG 10 HG3 -0.29 0.03 0.10 -0.04 1.67 1.47 1xf7A34 ARG 10 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1xf7A34 ARG 10 HD3 -0.16 -0.07 -0.04 -0.04 3.22 2.91 1xf7A34 LYS 11 H -0.33 0.18 0.20 -0.55 8.42 7.92 1xf7A34 LYS 11 HA -0.06 0.21 1.15 -0.75 4.32 4.86 1xf7A34 LYS 11 HB2 -0.06 -0.01 -0.01 -0.04 1.87 1.75 1xf7A34 LYS 11 HB3 -0.14 -0.03 0.12 -0.04 1.79 1.70 1xf7A34 LYS 11 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 1xf7A34 LYS 11 HG3 0.03 0.15 0.24 -0.04 1.46 1.84 1xf7A34 LYS 11 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1xf7A34 LYS 11 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1xf7A34 LYS 11 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1xf7A34 LYS 11 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1xf7A34 PHE 12 H 0.17 0.70 0.37 -0.55 8.34 9.02 1xf7A34 PHE 12 HA 0.07 0.17 0.73 -0.75 4.62 4.83 1xf7A34 PHE 12 HB2 0.13 0.06 -0.06 -0.04 3.15 3.24 1xf7A34 PHE 12 HB3 0.12 -0.21 0.07 -0.04 3.06 3.01 1xf7A34 PHE 12 HD2 0.03 -0.00 -0.22 -0.04 7.28 7.04 1xf7A34 PHE 12 HE2 -0.18 -0.02 -0.12 -0.04 7.38 7.02 1xf7A34 PHE 12 HZ -1.03 -0.02 -0.09 -0.04 7.32 6.15 1xf7A34 SER 13 H 0.38 -0.03 0.18 -0.55 8.46 8.44 1xf7A34 SER 13 HA 0.20 0.26 0.73 -0.75 4.49 4.93 1xf7A34 SER 13 HB2 0.12 0.08 0.01 -0.04 3.95 4.11 1xf7A34 SER 13 HB3 0.14 0.03 -0.02 -0.04 3.93 4.04 1xf7A34 ARG 14 H 0.03 -0.15 0.14 -0.55 8.46 7.93 1xf7A34 ARG 14 HA -0.30 0.39 0.84 -0.75 4.34 4.51 1xf7A34 ARG 14 HB2 -1.34 -0.05 -0.02 -0.04 1.90 0.45 1xf7A34 ARG 14 HB3 -0.52 -0.20 0.17 -0.04 1.80 1.21 1xf7A34 ARG 14 HG2 -0.19 0.14 -0.02 -0.04 1.67 1.56 1xf7A34 ARG 14 HG3 -0.27 -0.02 -0.23 -0.04 1.67 1.11 1xf7A34 ARG 14 HD2 -0.60 0.00 -0.05 -0.04 3.22 2.54 1xf7A34 ARG 14 HD3 -0.31 -0.04 -0.01 -0.04 3.22 2.82 1xf7A34 SER 15 H -0.65 0.22 0.19 -0.55 8.46 7.67 1xf7A34 SER 15 HA -0.89 0.17 0.77 -0.75 4.49 3.79 1xf7A34 SER 15 HB2 -0.22 0.05 0.09 -0.04 3.95 3.82 1xf7A34 SER 15 HB3 -0.65 0.13 0.06 -0.04 3.93 3.44 1xf7A34 ASP 16 H -0.35 0.11 0.05 -0.55 8.40 7.65 1xf7A34 ASP 16 HA -0.11 0.19 0.54 -0.75 4.63 4.49 1xf7A34 ASP 16 HB2 -0.04 0.10 0.14 -0.04 2.71 2.87 1xf7A34 ASP 16 HB3 -0.10 0.05 0.06 -0.04 2.70 2.66 1xf7A34 HIS 17 H -0.19 -0.14 -1.13 -0.55 8.41 6.40 1xf7A34 HIS 17 HA -0.12 0.27 0.68 -0.75 4.63 4.70 1xf7A34 HIS 17 HB2 -0.10 0.03 -0.07 -0.04 3.26 3.08 1xf7A34 HIS 17 HB3 0.08 0.08 -0.02 -0.04 3.20 3.29 1xf7A34 HIS 17 HD2 -0.06 0.25 -0.43 -0.04 6.97 6.69 1xf7A34 HIS 17 HE1 0.02 0.08 -0.03 -0.04 7.75 7.78 1xf7A34 LEU 18 H -0.28 -0.03 -0.18 -0.55 8.37 7.33 1xf7A34 LEU 18 HA -1.06 0.12 0.49 -0.75 4.35 3.15 1xf7A34 LEU 18 HB2 -0.11 0.07 0.04 -0.04 1.64 1.60 1xf7A34 LEU 18 HB3 -0.18 0.06 0.23 -0.04 1.64 1.71 1xf7A34 LEU 18 HG -0.02 -0.03 -0.24 -0.04 1.64 1.30 1xf7A34 LEU 18 HD13 0.10 -0.03 -0.27 -0.04 0.93 0.68 1xf7A34 LEU 18 HD23 0.19 0.01 0.02 -0.04 0.89 1.08 1xf7A34 LYS 19 H -0.17 0.63 0.15 -0.55 8.42 8.48 1xf7A34 LYS 19 HA -0.05 0.07 0.39 -0.75 4.32 3.98 1xf7A34 LYS 19 HB2 -0.08 0.02 0.07 -0.04 1.87 1.83 1xf7A34 LYS 19 HB3 -0.04 0.04 0.13 -0.04 1.79 1.88 1xf7A34 LYS 19 HG2 -0.08 0.02 0.16 -0.04 1.46 1.52 1xf7A34 LYS 19 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 1xf7A34 LYS 19 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 1xf7A34 LYS 19 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1xf7A34 LYS 19 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 1xf7A34 LYS 19 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1xf7A34 THR 20 H -0.14 -0.11 -1.39 -0.55 8.28 6.09 1xf7A34 THR 20 HA -0.06 0.21 0.64 -0.75 4.39 4.43 1xf7A34 THR 20 HB -0.07 0.08 -0.15 -0.04 4.32 4.13 1xf7A34 THR 20 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 1xf7A34 HIS 21 H -0.15 0.13 -0.17 -0.55 8.41 7.68 1xf7A34 HIS 21 HA -0.10 0.09 0.41 -0.75 4.63 4.28 1xf7A34 HIS 21 HB2 -0.34 0.09 0.15 -0.04 3.26 3.12 1xf7A34 HIS 21 HB3 -0.54 0.02 0.32 -0.04 3.20 2.96 1xf7A34 HIS 21 HD2 0.11 -0.05 -0.07 -0.04 6.97 6.91 1xf7A34 HIS 21 HE1 0.14 0.05 -0.06 -0.04 7.75 7.83 1xf7A34 THR 22 H -0.02 0.61 0.06 -0.55 8.28 8.38 1xf7A34 THR 22 HA -0.04 -0.02 0.31 -0.75 4.39 3.88 1xf7A34 THR 22 HB 0.05 0.01 -0.01 -0.04 4.32 4.33 1xf7A34 THR 22 HG23 0.15 0.01 0.05 -0.04 1.22 1.39 1xf7A34 ARG 23 H -0.14 0.25 -1.20 -0.55 8.46 6.82 1xf7A34 ARG 23 HA -0.06 0.05 0.19 -0.75 4.34 3.77 1xf7A34 ARG 23 HB2 -0.09 0.20 -0.02 -0.04 1.90 1.95 1xf7A34 ARG 23 HB3 -0.06 -0.01 0.07 -0.04 1.80 1.77 1xf7A34 ARG 23 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.47 1xf7A34 ARG 23 HG3 -0.07 -0.05 -0.27 -0.04 1.67 1.23 1xf7A34 ARG 23 HD2 -0.04 0.05 0.10 -0.04 3.22 3.29 1xf7A34 ARG 23 HD3 -0.05 0.00 0.06 -0.04 3.22 3.20 1xf7A34 THR 24 H -0.34 0.50 -0.42 -0.55 8.28 7.47 1xf7A34 THR 24 HA -0.14 0.12 0.55 -0.75 4.39 4.17 1xf7A34 THR 24 HB -0.26 0.04 0.07 -0.04 4.32 4.13 1xf7A34 THR 24 HG23 -0.82 -0.01 -0.15 -0.04 1.22 0.20 1xf7A34 HIS 25 H -0.17 0.31 -0.32 -0.55 8.41 7.67 1xf7A34 HIS 25 HA -0.03 0.19 0.81 -0.75 4.63 4.84 1xf7A34 HIS 25 HB2 -0.02 0.05 0.15 -0.04 3.26 3.40 1xf7A34 HIS 25 HB3 -0.00 0.02 0.00 -0.04 3.20 3.17 1xf7A34 HIS 25 HD2 0.04 -0.06 -0.01 -0.04 6.97 6.89 1xf7A34 HIS 25 HE1 0.06 0.05 -0.11 -0.04 7.75 7.70 1xf7A34 THR 26 H 0.05 0.50 0.11 -0.55 8.28 8.38 1xf7A34 THR 26 HA 0.02 0.10 0.76 -0.75 4.39 4.52 1xf7A34 THR 26 HB 0.03 -0.00 0.10 -0.04 4.32 4.42 1xf7A34 THR 26 HG23 0.01 0.01 0.06 -0.04 1.22 1.27 1xf7A34 GLY 27 H -0.02 0.10 -0.16 -0.55 8.43 7.80 1xf7A34 GLY 27 HA2 -0.02 0.19 0.79 -0.51 4.01 4.47 1xf7A34 GLY 27 HA3 -0.04 -0.00 0.41 -0.51 4.01 3.87 1xf7A34 GLU 28 H -0.01 -0.23 0.04 -0.55 8.60 7.85 1xf7A34 GLU 28 HA -0.01 0.20 0.82 -0.75 4.29 4.54 1xf7A34 GLU 28 HB2 -0.02 0.07 -0.03 -0.04 2.09 2.06 1xf7A34 GLU 28 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 1xf7A34 GLU 28 HG2 -0.01 -0.01 -0.18 -0.04 2.34 2.10 1xf7A34 GLU 28 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 1xf7A34 LYS 29 H -0.00 -0.16 -0.03 -0.55 8.42 7.67 1xf7A34 LYS 29 HA -0.00 0.25 0.60 -0.75 4.32 4.42 1xf7A34 LYS 29 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 1xf7A34 LYS 29 HB3 0.00 0.03 -0.07 -0.04 1.79 1.71 1xf7A34 LYS 29 HG2 0.01 -0.00 0.09 -0.04 1.46 1.52 1xf7A34 LYS 29 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1xf7A34 LYS 29 HD2 0.00 -0.32 -0.01 -0.04 1.69 1.32 1xf7A34 LYS 29 HD3 0.02 0.36 0.06 -0.04 1.68 2.08 1xf7A34 LYS 29 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1xf7A34 LYS 29 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83