============================================================================= 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 -3.126 7.315 -4.912 -99.200 -91.000 PHE 12 1.000 -1.707 1.564 1.169 -99.200 -91.000 HIS 17 0.900 1.893 7.317 1.747 -99.200 -91.000 HIS 21 0.900 -0.056 -2.868 1.264 -99.200 -91.000 HIS 25 0.900 -0.351 -7.991 -0.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A3 LYS 1 HA -0.11 -0.08 0.17 -0.75 4.32 3.55 1xf7A3 LYS 1 HB2 -0.38 0.00 0.00 -0.04 1.87 1.46 1xf7A3 LYS 1 HB3 -0.19 0.02 0.14 -0.04 1.79 1.72 1xf7A3 LYS 1 HG2 -0.09 -0.03 0.05 -0.04 1.46 1.36 1xf7A3 LYS 1 HG3 -0.12 -0.05 0.04 -0.04 1.46 1.30 1xf7A3 LYS 1 HD2 -0.14 -0.01 0.02 -0.04 1.69 1.52 1xf7A3 LYS 1 HD3 -0.10 0.00 0.02 -0.04 1.68 1.57 1xf7A3 LYS 1 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1xf7A3 LYS 1 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1xf7A3 PRO 2 HA 0.02 0.21 0.71 -0.51 4.44 4.87 1xf7A3 PRO 2 HB2 -0.04 -0.04 -0.06 -0.04 2.28 2.10 1xf7A3 PRO 2 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 1xf7A3 PRO 2 HG2 -0.03 -0.00 0.05 -0.04 2.03 2.00 1xf7A3 PRO 2 HG3 -0.02 0.04 0.06 -0.04 2.03 2.08 1xf7A3 PRO 2 HD2 -0.09 0.06 0.18 -0.04 3.68 3.78 1xf7A3 PRO 2 HD3 -0.06 0.11 0.07 -0.04 3.65 3.72 1xf7A3 PHE 3 H 0.25 0.42 0.21 -0.55 8.34 8.66 1xf7A3 PHE 3 HA 0.07 0.18 0.75 -0.75 4.62 4.86 1xf7A3 PHE 3 HB2 0.21 -0.08 -0.01 -0.04 3.15 3.23 1xf7A3 PHE 3 HB3 0.12 -0.07 0.03 -0.04 3.06 3.09 1xf7A3 PHE 3 HD2 0.06 -0.02 -0.33 -0.04 7.28 6.95 1xf7A3 PHE 3 HE2 0.01 0.13 -0.04 -0.04 7.38 7.43 1xf7A3 PHE 3 HZ -0.00 -0.00 -0.06 -0.04 7.32 7.22 1xf7A3 GLN 4 H 0.18 0.21 0.15 -0.55 8.47 8.46 1xf7A3 GLN 4 HA 0.14 0.17 0.85 -0.75 4.36 4.77 1xf7A3 GLN 4 HB2 0.04 0.05 -0.23 -0.04 2.15 1.97 1xf7A3 GLN 4 HB3 0.06 0.01 -0.06 -0.04 2.02 1.98 1xf7A3 GLN 4 HG2 0.02 0.03 -0.10 -0.04 2.40 2.32 1xf7A3 GLN 4 HG3 0.06 0.11 -0.12 -0.04 2.39 2.40 1xf7A3 GLN 4 HE21 -0.03 0.01 -0.12 -0.04 6.97 6.78 1xf7A3 GLN 4 HE22 -0.00 0.03 -0.11 -0.04 7.69 7.56 1xf7A3 CYS 5 H 0.13 0.18 0.14 -0.55 8.50 8.40 1xf7A3 CYS 5 HA 0.20 0.19 0.86 -0.75 4.58 5.07 1xf7A3 CYS 5 HB2 0.38 0.17 0.13 -0.04 2.97 3.62 1xf7A3 CYS 5 HB3 0.19 -0.31 0.33 -0.04 2.97 3.14 1xf7A3 LYS 6 H 0.10 0.23 0.11 -0.55 8.42 8.31 1xf7A3 LYS 6 HA 0.03 0.20 0.68 -0.75 4.32 4.48 1xf7A3 LYS 6 HB2 0.05 -0.01 0.14 -0.04 1.87 2.01 1xf7A3 LYS 6 HB3 0.02 0.06 0.20 -0.04 1.79 2.04 1xf7A3 LYS 6 HG2 0.05 -0.04 -0.23 -0.04 1.46 1.20 1xf7A3 LYS 6 HG3 0.04 0.03 -0.01 -0.04 1.46 1.48 1xf7A3 LYS 6 HD2 0.02 0.02 -0.03 -0.04 1.69 1.67 1xf7A3 LYS 6 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1xf7A3 LYS 6 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1xf7A3 LYS 6 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1xf7A3 THR 7 H 0.04 -0.15 -0.63 -0.55 8.28 6.98 1xf7A3 THR 7 HA -0.10 0.27 0.79 -0.75 4.39 4.60 1xf7A3 THR 7 HB -0.46 -0.11 0.02 -0.04 4.32 3.74 1xf7A3 THR 7 HG23 -0.50 0.03 -0.02 -0.04 1.22 0.69 1xf7A3 CYS 8 H 0.04 -0.21 0.10 -0.55 8.50 7.88 1xf7A3 CYS 8 HA 0.00 0.29 0.82 -0.75 4.58 4.94 1xf7A3 CYS 8 HB2 0.10 0.08 0.02 -0.04 2.97 3.14 1xf7A3 CYS 8 HB3 0.11 0.04 -0.10 -0.04 2.97 2.98 1xf7A3 GLN 9 H 0.07 -0.31 0.11 -0.55 8.47 7.78 1xf7A3 GLN 9 HA 0.03 0.15 0.45 -0.75 4.36 4.24 1xf7A3 GLN 9 HB2 0.00 0.26 0.11 -0.04 2.15 2.48 1xf7A3 GLN 9 HB3 -0.00 -0.02 0.18 -0.04 2.02 2.13 1xf7A3 GLN 9 HG2 0.00 0.02 -0.07 -0.04 2.40 2.31 1xf7A3 GLN 9 HG3 0.02 0.06 0.02 -0.04 2.39 2.44 1xf7A3 GLN 9 HE21 0.02 0.13 0.03 -0.04 6.97 7.11 1xf7A3 GLN 9 HE22 -0.01 0.08 -0.60 -0.04 7.69 7.12 1xf7A3 ARG 10 H 0.04 -0.03 0.17 -0.55 8.46 8.09 1xf7A3 ARG 10 HA -0.17 0.20 0.83 -0.75 4.34 4.44 1xf7A3 ARG 10 HB2 -0.04 0.02 -0.09 -0.04 1.90 1.76 1xf7A3 ARG 10 HB3 -0.24 -0.10 0.10 -0.04 1.80 1.52 1xf7A3 ARG 10 HG2 -0.76 0.11 -0.11 -0.04 1.67 0.87 1xf7A3 ARG 10 HG3 -0.24 0.04 0.05 -0.04 1.67 1.48 1xf7A3 ARG 10 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.18 1xf7A3 ARG 10 HD3 -0.15 -0.04 -0.05 -0.04 3.22 2.94 1xf7A3 LYS 11 H -0.27 0.17 0.14 -0.55 8.42 7.91 1xf7A3 LYS 11 HA -0.05 0.18 0.94 -0.75 4.32 4.63 1xf7A3 LYS 11 HB2 -0.02 0.10 0.19 -0.04 1.87 2.10 1xf7A3 LYS 11 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.70 1xf7A3 LYS 11 HG2 -0.14 -0.01 -0.15 -0.04 1.46 1.12 1xf7A3 LYS 11 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.37 1xf7A3 LYS 11 HD2 -0.19 -0.07 0.14 -0.04 1.69 1.53 1xf7A3 LYS 11 HD3 -0.09 0.02 0.03 -0.04 1.68 1.60 1xf7A3 LYS 11 HE2 -0.09 -0.14 -0.08 -0.04 2.99 2.65 1xf7A3 LYS 11 HE3 -0.07 0.09 0.05 -0.04 2.99 3.02 1xf7A3 PHE 12 H 0.19 0.62 0.37 -0.55 8.34 8.97 1xf7A3 PHE 12 HA 0.07 0.16 0.75 -0.75 4.62 4.85 1xf7A3 PHE 12 HB2 0.15 0.06 -0.03 -0.04 3.15 3.30 1xf7A3 PHE 12 HB3 0.15 -0.20 0.05 -0.04 3.06 3.03 1xf7A3 PHE 12 HD2 0.03 -0.04 -0.19 -0.04 7.28 7.04 1xf7A3 PHE 12 HE2 -0.18 -0.01 -0.09 -0.04 7.38 7.07 1xf7A3 PHE 12 HZ -0.96 -0.04 -0.10 -0.04 7.32 6.18 1xf7A3 SER 13 H 0.39 0.03 0.19 -0.55 8.46 8.53 1xf7A3 SER 13 HA 0.22 0.22 0.78 -0.75 4.49 4.95 1xf7A3 SER 13 HB2 0.15 0.06 0.04 -0.04 3.95 4.16 1xf7A3 SER 13 HB3 0.15 0.03 0.07 -0.04 3.93 4.14 1xf7A3 ARG 14 H 0.21 -0.11 0.13 -0.55 8.46 8.14 1xf7A3 ARG 14 HA -0.22 0.36 0.79 -0.75 4.34 4.51 1xf7A3 ARG 14 HB2 -1.18 -0.04 -0.04 -0.04 1.90 0.60 1xf7A3 ARG 14 HB3 -0.49 -0.15 0.16 -0.04 1.80 1.27 1xf7A3 ARG 14 HG2 -0.14 0.15 -0.05 -0.04 1.67 1.59 1xf7A3 ARG 14 HG3 -0.12 -0.04 -0.11 -0.04 1.67 1.35 1xf7A3 ARG 14 HD2 -0.28 0.04 -0.04 -0.04 3.22 2.90 1xf7A3 ARG 14 HD3 -0.47 -0.06 -0.02 -0.04 3.22 2.63 1xf7A3 SER 15 H -0.66 0.22 0.18 -0.55 8.46 7.66 1xf7A3 SER 15 HA -0.91 0.18 0.77 -0.75 4.49 3.77 1xf7A3 SER 15 HB2 -0.27 0.04 0.10 -0.04 3.95 3.78 1xf7A3 SER 15 HB3 -0.86 0.15 0.05 -0.04 3.93 3.23 1xf7A3 ASP 16 H -0.41 0.10 0.04 -0.55 8.40 7.58 1xf7A3 ASP 16 HA -0.15 0.17 0.55 -0.75 4.63 4.45 1xf7A3 ASP 16 HB2 -0.09 0.10 0.16 -0.04 2.71 2.83 1xf7A3 ASP 16 HB3 -0.14 0.05 0.07 -0.04 2.70 2.64 1xf7A3 HIS 17 H -0.24 -0.15 -1.17 -0.55 8.41 6.31 1xf7A3 HIS 17 HA -0.18 0.26 0.61 -0.75 4.63 4.57 1xf7A3 HIS 17 HB2 -0.09 0.05 -0.11 -0.04 3.26 3.06 1xf7A3 HIS 17 HB3 0.06 0.09 -0.05 -0.04 3.20 3.26 1xf7A3 HIS 17 HD2 -0.06 0.30 -0.19 -0.04 6.97 6.98 1xf7A3 HIS 17 HE1 0.02 0.07 -0.02 -0.04 7.75 7.78 1xf7A3 LEU 18 H -0.30 -0.05 -0.18 -0.55 8.37 7.29 1xf7A3 LEU 18 HA -1.01 0.16 0.47 -0.75 4.35 3.21 1xf7A3 LEU 18 HB2 0.05 0.07 0.04 -0.04 1.64 1.76 1xf7A3 LEU 18 HB3 -0.13 0.05 0.24 -0.04 1.64 1.76 1xf7A3 LEU 18 HG 0.03 -0.04 -0.22 -0.04 1.64 1.37 1xf7A3 LEU 18 HD13 0.24 -0.02 -0.22 -0.04 0.93 0.89 1xf7A3 LEU 18 HD23 0.20 -0.00 0.04 -0.04 0.89 1.09 1xf7A3 LYS 19 H -0.17 0.58 0.15 -0.55 8.42 8.43 1xf7A3 LYS 19 HA -0.05 0.07 0.42 -0.75 4.32 4.00 1xf7A3 LYS 19 HB2 -0.09 -0.01 0.06 -0.04 1.87 1.79 1xf7A3 LYS 19 HB3 -0.05 0.05 0.06 -0.04 1.79 1.81 1xf7A3 LYS 19 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 1xf7A3 LYS 19 HG3 -0.08 0.07 0.17 -0.04 1.46 1.58 1xf7A3 LYS 19 HD2 -0.03 0.02 0.01 -0.04 1.69 1.64 1xf7A3 LYS 19 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1xf7A3 LYS 19 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 1xf7A3 LYS 19 HE3 -0.12 -0.03 -0.21 -0.04 2.99 2.59 1xf7A3 THR 20 H -0.15 -0.06 -1.07 -0.55 8.28 6.44 1xf7A3 THR 20 HA -0.06 0.18 0.52 -0.75 4.39 4.27 1xf7A3 THR 20 HB -0.06 -0.00 -0.21 -0.04 4.32 4.01 1xf7A3 THR 20 HG23 -0.02 0.01 0.02 -0.04 1.22 1.18 1xf7A3 HIS 21 H -0.15 0.09 -0.60 -0.55 8.41 7.20 1xf7A3 HIS 21 HA -0.10 0.16 0.66 -0.75 4.63 4.60 1xf7A3 HIS 21 HB2 -0.39 0.07 0.07 -0.04 3.26 2.98 1xf7A3 HIS 21 HB3 -0.55 0.02 0.30 -0.04 3.20 2.93 1xf7A3 HIS 21 HD2 0.18 -0.06 -0.05 -0.04 6.97 7.00 1xf7A3 HIS 21 HE1 0.13 0.03 -0.07 -0.04 7.75 7.80 1xf7A3 THR 22 H -0.01 0.66 0.16 -0.55 8.28 8.53 1xf7A3 THR 22 HA -0.03 -0.03 0.36 -0.75 4.39 3.93 1xf7A3 THR 22 HB 0.04 -0.00 0.04 -0.04 4.32 4.36 1xf7A3 THR 22 HG23 0.15 0.02 0.08 -0.04 1.22 1.42 1xf7A3 ARG 23 H -0.14 0.14 -1.15 -0.55 8.46 6.76 1xf7A3 ARG 23 HA -0.07 0.11 0.17 -0.75 4.34 3.80 1xf7A3 ARG 23 HB2 -0.06 0.01 0.08 -0.04 1.90 1.89 1xf7A3 ARG 23 HB3 -0.06 0.06 -0.05 -0.04 1.80 1.70 1xf7A3 ARG 23 HG2 -0.10 -0.00 -0.51 -0.04 1.67 1.02 1xf7A3 ARG 23 HG3 -0.10 0.01 -0.28 -0.04 1.67 1.26 1xf7A3 ARG 23 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.08 1xf7A3 ARG 23 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1xf7A3 THR 24 H -0.31 0.04 -1.03 -0.55 8.28 6.43 1xf7A3 THR 24 HA -0.16 0.15 0.75 -0.75 4.39 4.38 1xf7A3 THR 24 HB -0.32 0.10 -0.03 -0.04 4.32 4.03 1xf7A3 THR 24 HG23 -1.07 -0.03 -0.16 -0.04 1.22 -0.07 1xf7A3 HIS 25 H -0.23 0.13 0.08 -0.55 8.41 7.85 1xf7A3 HIS 25 HA -0.02 0.34 0.80 -0.75 4.63 4.99 1xf7A3 HIS 25 HB2 -0.02 0.01 0.16 -0.04 3.26 3.37 1xf7A3 HIS 25 HB3 -0.00 0.06 0.04 -0.04 3.20 3.25 1xf7A3 HIS 25 HD2 0.03 -0.05 0.02 -0.04 6.97 6.92 1xf7A3 HIS 25 HE1 0.07 0.05 -0.11 -0.04 7.75 7.72 1xf7A3 THR 26 H 0.03 0.49 0.19 -0.55 8.28 8.44 1xf7A3 THR 26 HA 0.02 0.20 0.71 -0.75 4.39 4.57 1xf7A3 THR 26 HB 0.02 0.01 0.10 -0.04 4.32 4.41 1xf7A3 THR 26 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1xf7A3 GLY 27 H -0.01 0.00 -0.80 -0.55 8.43 7.07 1xf7A3 GLY 27 HA2 -0.02 0.18 0.73 -0.51 4.01 4.39 1xf7A3 GLY 27 HA3 -0.04 0.27 0.05 -0.51 4.01 3.78 1xf7A3 GLU 28 H -0.02 -0.06 -0.21 -0.55 8.60 7.76 1xf7A3 GLU 28 HA -0.01 0.21 0.81 -0.75 4.29 4.55 1xf7A3 GLU 28 HB2 -0.02 0.04 -0.09 -0.04 2.09 1.98 1xf7A3 GLU 28 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 1xf7A3 GLU 28 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.07 1xf7A3 GLU 28 HG3 -0.01 0.01 0.00 -0.04 2.34 2.31 1xf7A3 LYS 29 H -0.00 0.13 -0.00 -0.55 8.42 7.99 1xf7A3 LYS 29 HA 0.01 0.22 0.64 -0.75 4.32 4.44 1xf7A3 LYS 29 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 1xf7A3 LYS 29 HB3 0.02 0.02 0.08 -0.04 1.79 1.86 1xf7A3 LYS 29 HG2 0.01 0.09 -0.16 -0.04 1.46 1.36 1xf7A3 LYS 29 HG3 0.00 -0.09 -0.25 -0.04 1.46 1.08 1xf7A3 LYS 29 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1xf7A3 LYS 29 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1xf7A3 LYS 29 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1xf7A3 LYS 29 HE3 0.01 0.00 0.02 -0.04 2.99 2.98