============================================================================= 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 -3.046 7.003 -4.957 -99.200 -91.000 PHE 12 1.000 -1.935 1.340 1.147 -99.200 -91.000 HIS 17 0.900 2.303 7.481 1.627 -99.200 -91.000 HIS 21 0.900 -0.203 -2.775 1.172 -99.200 -91.000 HIS 25 0.900 -0.291 -7.474 -0.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A7 LYS 1 HA -0.09 -0.05 0.22 -0.75 4.32 3.64 1xf7A7 LYS 1 HB2 -0.12 -0.07 0.13 -0.04 1.87 1.77 1xf7A7 LYS 1 HB3 -0.21 0.02 0.06 -0.04 1.79 1.62 1xf7A7 LYS 1 HG2 -0.06 0.00 0.05 -0.04 1.46 1.42 1xf7A7 LYS 1 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1xf7A7 LYS 1 HD2 -0.07 0.01 0.02 -0.04 1.69 1.62 1xf7A7 LYS 1 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1xf7A7 LYS 1 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 1xf7A7 LYS 1 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xf7A7 PRO 2 HA 0.12 0.09 0.55 -0.51 4.44 4.68 1xf7A7 PRO 2 HB2 -0.05 -0.05 0.02 -0.04 2.28 2.16 1xf7A7 PRO 2 HB3 0.02 0.05 0.18 -0.04 2.02 2.23 1xf7A7 PRO 2 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1xf7A7 PRO 2 HG3 0.03 0.01 0.16 -0.04 2.03 2.19 1xf7A7 PRO 2 HD2 -0.05 0.03 0.18 -0.04 3.68 3.80 1xf7A7 PRO 2 HD3 -0.01 0.20 0.18 -0.04 3.65 3.97 1xf7A7 PHE 3 H 0.29 0.42 0.19 -0.55 8.34 8.69 1xf7A7 PHE 3 HA 0.07 0.21 0.81 -0.75 4.62 4.96 1xf7A7 PHE 3 HB2 0.22 -0.14 -0.09 -0.04 3.15 3.10 1xf7A7 PHE 3 HB3 0.14 -0.01 -0.01 -0.04 3.06 3.14 1xf7A7 PHE 3 HD2 0.06 -0.06 -0.37 -0.04 7.28 6.86 1xf7A7 PHE 3 HE2 0.01 0.05 -0.07 -0.04 7.38 7.33 1xf7A7 PHE 3 HZ 0.00 -0.05 -0.02 -0.04 7.32 7.21 1xf7A7 GLN 4 H 0.23 0.23 0.17 -0.55 8.47 8.55 1xf7A7 GLN 4 HA 0.14 0.26 0.98 -0.75 4.36 4.99 1xf7A7 GLN 4 HB2 0.05 0.03 -0.16 -0.04 2.15 2.03 1xf7A7 GLN 4 HB3 0.07 -0.02 -0.00 -0.04 2.02 2.03 1xf7A7 GLN 4 HG2 0.03 -0.01 -0.08 -0.04 2.40 2.31 1xf7A7 GLN 4 HG3 0.07 0.10 -0.15 -0.04 2.39 2.37 1xf7A7 GLN 4 HE21 -0.03 -0.02 -0.20 -0.04 6.97 6.68 1xf7A7 GLN 4 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54 1xf7A7 CYS 5 H 0.17 0.59 0.35 -0.55 8.50 9.06 1xf7A7 CYS 5 HA 0.21 0.17 0.76 -0.75 4.58 4.97 1xf7A7 CYS 5 HB2 0.45 0.16 0.09 -0.04 2.97 3.63 1xf7A7 CYS 5 HB3 0.25 -0.38 0.34 -0.04 2.97 3.14 1xf7A7 LYS 6 H 0.11 0.23 0.13 -0.55 8.42 8.33 1xf7A7 LYS 6 HA 0.04 0.21 0.68 -0.75 4.32 4.50 1xf7A7 LYS 6 HB2 0.06 0.04 0.02 -0.04 1.87 1.94 1xf7A7 LYS 6 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 1xf7A7 LYS 6 HG2 0.02 0.02 0.16 -0.04 1.46 1.62 1xf7A7 LYS 6 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 1xf7A7 LYS 6 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1xf7A7 LYS 6 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1xf7A7 LYS 6 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1xf7A7 LYS 6 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1xf7A7 THR 7 H 0.06 -0.20 -0.48 -0.55 8.28 7.11 1xf7A7 THR 7 HA -0.10 0.27 0.82 -0.75 4.39 4.63 1xf7A7 THR 7 HB -0.30 -0.08 0.03 -0.04 4.32 3.92 1xf7A7 THR 7 HG23 -0.42 0.02 0.02 -0.04 1.22 0.80 1xf7A7 CYS 8 H 0.07 -0.30 0.07 -0.55 8.50 7.80 1xf7A7 CYS 8 HA 0.00 0.29 0.86 -0.75 4.58 4.97 1xf7A7 CYS 8 HB2 0.14 0.09 -0.04 -0.04 2.97 3.12 1xf7A7 CYS 8 HB3 0.19 0.05 -0.10 -0.04 2.97 3.06 1xf7A7 GLN 9 H 0.11 -0.33 0.16 -0.55 8.47 7.88 1xf7A7 GLN 9 HA 0.05 0.24 0.44 -0.75 4.36 4.35 1xf7A7 GLN 9 HB2 0.02 0.14 0.49 -0.04 2.15 2.76 1xf7A7 GLN 9 HB3 0.01 -0.03 0.20 -0.04 2.02 2.16 1xf7A7 GLN 9 HG2 0.02 0.06 -0.55 -0.04 2.40 1.89 1xf7A7 GLN 9 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.31 1xf7A7 GLN 9 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.93 1xf7A7 GLN 9 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1xf7A7 ARG 10 H 0.09 -0.10 0.30 -0.55 8.46 8.20 1xf7A7 ARG 10 HA -0.12 0.25 0.84 -0.75 4.34 4.55 1xf7A7 ARG 10 HB2 -0.01 0.02 -0.04 -0.04 1.90 1.84 1xf7A7 ARG 10 HB3 -0.14 -0.08 0.03 -0.04 1.80 1.57 1xf7A7 ARG 10 HG2 -0.85 0.16 0.02 -0.04 1.67 0.96 1xf7A7 ARG 10 HG3 -0.25 0.03 0.12 -0.04 1.67 1.53 1xf7A7 ARG 10 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1xf7A7 ARG 10 HD3 -0.17 -0.04 -0.05 -0.04 3.22 2.92 1xf7A7 LYS 11 H -0.42 0.17 0.20 -0.55 8.42 7.82 1xf7A7 LYS 11 HA -0.14 0.27 1.13 -0.75 4.32 4.83 1xf7A7 LYS 11 HB2 -0.11 -0.01 -0.02 -0.04 1.87 1.69 1xf7A7 LYS 11 HB3 -0.19 -0.04 0.09 -0.04 1.79 1.61 1xf7A7 LYS 11 HG2 -0.05 0.06 0.07 -0.04 1.46 1.50 1xf7A7 LYS 11 HG3 -0.01 0.18 0.15 -0.04 1.46 1.74 1xf7A7 LYS 11 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.54 1xf7A7 LYS 11 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1xf7A7 LYS 11 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1xf7A7 LYS 11 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1xf7A7 PHE 12 H 0.11 0.65 0.35 -0.55 8.34 8.91 1xf7A7 PHE 12 HA 0.06 0.17 0.73 -0.75 4.62 4.83 1xf7A7 PHE 12 HB2 0.15 0.05 -0.05 -0.04 3.15 3.26 1xf7A7 PHE 12 HB3 0.12 -0.20 0.11 -0.04 3.06 3.05 1xf7A7 PHE 12 HD2 0.02 -0.02 -0.24 -0.04 7.28 7.00 1xf7A7 PHE 12 HE2 -0.18 -0.03 -0.16 -0.04 7.38 6.97 1xf7A7 PHE 12 HZ -1.42 -0.02 -0.12 -0.04 7.32 5.72 1xf7A7 SER 13 H 0.40 0.01 0.20 -0.55 8.46 8.52 1xf7A7 SER 13 HA 0.22 0.23 0.83 -0.75 4.49 5.01 1xf7A7 SER 13 HB2 0.15 0.07 0.02 -0.04 3.95 4.15 1xf7A7 SER 13 HB3 0.15 0.04 0.02 -0.04 3.93 4.11 1xf7A7 ARG 14 H 0.21 -0.09 0.18 -0.55 8.46 8.21 1xf7A7 ARG 14 HA -0.00 0.38 0.81 -0.75 4.34 4.77 1xf7A7 ARG 14 HB2 -0.85 -0.18 0.03 -0.04 1.90 0.86 1xf7A7 ARG 14 HB3 -0.37 -0.05 0.17 -0.04 1.80 1.51 1xf7A7 ARG 14 HG2 -0.17 0.17 -0.08 -0.04 1.67 1.55 1xf7A7 ARG 14 HG3 -0.41 -0.05 -0.06 -0.04 1.67 1.12 1xf7A7 ARG 14 HD2 -0.31 0.07 -0.01 -0.04 3.22 2.92 1xf7A7 ARG 14 HD3 -0.97 -0.07 -0.00 -0.04 3.22 2.13 1xf7A7 SER 15 H -0.52 0.23 0.17 -0.55 8.46 7.79 1xf7A7 SER 15 HA -1.42 0.18 0.59 -0.75 4.49 3.09 1xf7A7 SER 15 HB2 -0.30 0.05 0.03 -0.04 3.95 3.69 1xf7A7 SER 15 HB3 -0.59 0.14 0.08 -0.04 3.93 3.52 1xf7A7 ASP 16 H -0.30 0.10 0.07 -0.55 8.40 7.72 1xf7A7 ASP 16 HA -0.13 0.12 0.38 -0.75 4.63 4.24 1xf7A7 ASP 16 HB2 -0.07 0.08 0.03 -0.04 2.71 2.72 1xf7A7 ASP 16 HB3 -0.11 0.07 0.10 -0.04 2.70 2.72 1xf7A7 HIS 17 H -0.23 -0.07 -0.67 -0.55 8.41 6.90 1xf7A7 HIS 17 HA -0.12 0.14 0.38 -0.75 4.63 4.27 1xf7A7 HIS 17 HB2 -0.07 0.04 0.09 -0.04 3.26 3.28 1xf7A7 HIS 17 HB3 0.03 0.08 -0.01 -0.04 3.20 3.25 1xf7A7 HIS 17 HD2 -0.04 0.03 -0.12 -0.04 6.97 6.79 1xf7A7 HIS 17 HE1 0.03 0.08 0.00 -0.04 7.75 7.82 1xf7A7 LEU 18 H -0.24 0.32 -0.19 -0.55 8.37 7.71 1xf7A7 LEU 18 HA -1.24 -0.01 0.21 -0.75 4.35 2.56 1xf7A7 LEU 18 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.59 1xf7A7 LEU 18 HB3 -0.25 0.14 0.14 -0.04 1.64 1.63 1xf7A7 LEU 18 HG -0.04 0.01 -0.35 -0.04 1.64 1.22 1xf7A7 LEU 18 HD13 0.15 -0.05 -0.21 -0.04 0.93 0.78 1xf7A7 LEU 18 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.00 1xf7A7 LYS 19 H -0.20 0.51 -0.37 -0.55 8.42 7.80 1xf7A7 LYS 19 HA -0.08 0.00 0.38 -0.75 4.32 3.87 1xf7A7 LYS 19 HB2 -0.09 0.03 0.15 -0.04 1.87 1.92 1xf7A7 LYS 19 HB3 -0.07 0.01 -0.02 -0.04 1.79 1.68 1xf7A7 LYS 19 HG2 -0.13 0.24 -0.01 -0.04 1.46 1.51 1xf7A7 LYS 19 HG3 -0.07 -0.03 -0.03 -0.04 1.46 1.29 1xf7A7 LYS 19 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 1xf7A7 LYS 19 HD3 -0.05 -0.06 -0.07 -0.04 1.68 1.46 1xf7A7 LYS 19 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1xf7A7 LYS 19 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xf7A7 THR 20 H -0.10 0.45 -0.00 -0.55 8.28 8.08 1xf7A7 THR 20 HA -0.07 0.00 0.31 -0.75 4.39 3.88 1xf7A7 THR 20 HB -0.07 0.07 0.14 -0.04 4.32 4.42 1xf7A7 THR 20 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 1xf7A7 HIS 21 H -0.16 0.48 -0.49 -0.55 8.41 7.70 1xf7A7 HIS 21 HA -0.12 0.03 0.33 -0.75 4.63 4.12 1xf7A7 HIS 21 HB2 -0.34 -0.05 -0.02 -0.04 3.26 2.81 1xf7A7 HIS 21 HB3 -0.74 0.18 0.08 -0.04 3.20 2.67 1xf7A7 HIS 21 HD2 0.05 0.00 -0.03 -0.04 6.97 6.95 1xf7A7 HIS 21 HE1 0.12 0.02 -0.09 -0.04 7.75 7.76 1xf7A7 THR 22 H -0.12 0.65 0.09 -0.55 8.28 8.34 1xf7A7 THR 22 HA -0.27 -0.09 0.37 -0.75 4.39 3.65 1xf7A7 THR 22 HB -0.02 0.15 0.11 -0.04 4.32 4.52 1xf7A7 THR 22 HG23 0.12 -0.04 0.07 -0.04 1.22 1.33 1xf7A7 ARG 23 H -0.18 0.44 -1.14 -0.55 8.46 7.03 1xf7A7 ARG 23 HA -0.08 0.04 0.30 -0.75 4.34 3.85 1xf7A7 ARG 23 HB2 -0.09 0.24 0.13 -0.04 1.90 2.14 1xf7A7 ARG 23 HB3 -0.06 -0.07 0.16 -0.04 1.80 1.79 1xf7A7 ARG 23 HG2 -0.08 0.24 -0.28 -0.04 1.67 1.52 1xf7A7 ARG 23 HG3 -0.05 -0.07 -0.10 -0.04 1.67 1.40 1xf7A7 ARG 23 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 1xf7A7 ARG 23 HD3 -0.04 0.02 -0.27 -0.04 3.22 2.89 1xf7A7 THR 24 H -0.29 -0.11 -1.09 -0.55 8.28 6.24 1xf7A7 THR 24 HA -0.14 0.12 0.65 -0.75 4.39 4.27 1xf7A7 THR 24 HB -0.29 0.13 0.03 -0.04 4.32 4.15 1xf7A7 THR 24 HG23 -0.89 -0.07 -0.16 -0.04 1.22 0.07 1xf7A7 HIS 25 H -0.25 -0.02 -0.01 -0.55 8.41 7.58 1xf7A7 HIS 25 HA -0.03 0.18 0.70 -0.75 4.63 4.72 1xf7A7 HIS 25 HB2 -0.05 0.06 0.22 -0.04 3.26 3.45 1xf7A7 HIS 25 HB3 -0.02 0.04 0.04 -0.04 3.20 3.22 1xf7A7 HIS 25 HD2 -0.01 0.09 -0.08 -0.04 6.97 6.92 1xf7A7 HIS 25 HE1 0.36 -0.13 -0.07 -0.04 7.75 7.87 1xf7A7 THR 26 H 0.03 0.51 0.21 -0.55 8.28 8.48 1xf7A7 THR 26 HA 0.01 0.18 0.68 -0.75 4.39 4.51 1xf7A7 THR 26 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 1xf7A7 THR 26 HG23 0.03 0.00 -0.14 -0.04 1.22 1.08 1xf7A7 GLY 27 H -0.02 0.09 -0.43 -0.55 8.43 7.52 1xf7A7 GLY 27 HA2 -0.03 0.18 0.80 -0.51 4.01 4.44 1xf7A7 GLY 27 HA3 -0.05 0.31 0.15 -0.51 4.01 3.90 1xf7A7 GLU 28 H -0.02 -0.03 -0.18 -0.55 8.60 7.83 1xf7A7 GLU 28 HA -0.02 0.19 0.64 -0.75 4.29 4.35 1xf7A7 GLU 28 HB2 -0.01 0.04 0.13 -0.04 2.09 2.20 1xf7A7 GLU 28 HB3 -0.01 0.03 0.11 -0.04 1.99 2.07 1xf7A7 GLU 28 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1xf7A7 GLU 28 HG3 -0.03 0.05 -0.17 -0.04 2.34 2.15 1xf7A7 LYS 29 H -0.01 0.21 -0.88 -0.55 8.42 7.18 1xf7A7 LYS 29 HA -0.00 0.23 0.57 -0.75 4.32 4.37 1xf7A7 LYS 29 HB2 -0.00 0.01 -0.21 -0.04 1.87 1.64 1xf7A7 LYS 29 HB3 -0.00 0.05 -0.21 -0.04 1.79 1.59 1xf7A7 LYS 29 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 1xf7A7 LYS 29 HG3 0.00 0.00 -0.03 -0.04 1.46 1.39 1xf7A7 LYS 29 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1xf7A7 LYS 29 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1xf7A7 LYS 29 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1xf7A7 LYS 29 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93