============================================================================= 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 -3.220 6.663 -5.330 -99.200 -91.000 PHE 12 1.000 -1.813 1.476 1.270 -99.200 -91.000 HIS 17 0.900 2.033 7.825 1.118 -99.200 -91.000 HIS 21 0.900 -0.023 -2.856 1.229 -99.200 -91.000 HIS 25 0.900 -0.301 -7.722 -0.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A18 LYS 1 HA -0.05 -0.05 0.22 -0.75 4.32 3.68 1xf7A18 LYS 1 HB2 0.06 -0.05 0.15 -0.04 1.87 1.99 1xf7A18 LYS 1 HB3 -0.12 -0.00 0.08 -0.04 1.79 1.71 1xf7A18 LYS 1 HG2 -0.03 0.01 0.06 -0.04 1.46 1.45 1xf7A18 LYS 1 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1xf7A18 LYS 1 HD2 0.03 -0.04 0.04 -0.04 1.69 1.69 1xf7A18 LYS 1 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 1xf7A18 LYS 1 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 1xf7A18 LYS 1 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1xf7A18 PRO 2 HA 0.15 0.12 0.59 -0.51 4.44 4.79 1xf7A18 PRO 2 HB2 -0.02 -0.05 0.01 -0.04 2.28 2.17 1xf7A18 PRO 2 HB3 0.03 0.03 0.18 -0.04 2.02 2.22 1xf7A18 PRO 2 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.05 1xf7A18 PRO 2 HG3 0.03 0.02 0.12 -0.04 2.03 2.17 1xf7A18 PRO 2 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 1xf7A18 PRO 2 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 1xf7A18 PHE 3 H 0.28 0.48 0.23 -0.55 8.34 8.78 1xf7A18 PHE 3 HA 0.06 0.17 0.75 -0.75 4.62 4.85 1xf7A18 PHE 3 HB2 0.19 -0.13 -0.13 -0.04 3.15 3.05 1xf7A18 PHE 3 HB3 0.14 -0.04 -0.05 -0.04 3.06 3.06 1xf7A18 PHE 3 HD2 0.05 -0.02 -0.38 -0.04 7.28 6.89 1xf7A18 PHE 3 HE2 0.00 0.08 -0.00 -0.04 7.38 7.42 1xf7A18 PHE 3 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1xf7A18 GLN 4 H 0.20 0.24 0.16 -0.55 8.47 8.52 1xf7A18 GLN 4 HA 0.14 0.27 0.97 -0.75 4.36 4.99 1xf7A18 GLN 4 HB2 0.04 0.05 -0.15 -0.04 2.15 2.05 1xf7A18 GLN 4 HB3 0.06 -0.01 -0.00 -0.04 2.02 2.03 1xf7A18 GLN 4 HG2 0.03 0.02 -0.15 -0.04 2.40 2.26 1xf7A18 GLN 4 HG3 0.07 -0.04 -0.40 -0.04 2.39 1.98 1xf7A18 GLN 4 HE21 0.04 -0.19 -0.02 -0.04 6.97 6.75 1xf7A18 GLN 4 HE22 -0.02 0.02 -0.63 -0.04 7.69 7.02 1xf7A18 CYS 5 H 0.17 0.71 0.32 -0.55 8.50 9.15 1xf7A18 CYS 5 HA 0.21 0.16 0.72 -0.75 4.58 4.92 1xf7A18 CYS 5 HB2 0.45 0.13 0.10 -0.04 2.97 3.61 1xf7A18 CYS 5 HB3 0.25 -0.27 0.39 -0.04 2.97 3.30 1xf7A18 LYS 6 H 0.10 0.32 0.10 -0.55 8.42 8.39 1xf7A18 LYS 6 HA 0.04 0.16 0.55 -0.75 4.32 4.32 1xf7A18 LYS 6 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1xf7A18 LYS 6 HB3 0.05 0.02 0.01 -0.04 1.79 1.82 1xf7A18 LYS 6 HG2 0.07 -0.00 0.11 -0.04 1.46 1.59 1xf7A18 LYS 6 HG3 0.04 0.02 0.02 -0.04 1.46 1.51 1xf7A18 LYS 6 HD2 0.03 0.02 0.04 -0.04 1.69 1.73 1xf7A18 LYS 6 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 1xf7A18 LYS 6 HE2 0.05 -0.00 0.04 -0.04 2.99 3.04 1xf7A18 LYS 6 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1xf7A18 THR 7 H 0.06 -0.06 -1.02 -0.55 8.28 6.71 1xf7A18 THR 7 HA -0.07 0.24 0.78 -0.75 4.39 4.59 1xf7A18 THR 7 HB -0.11 -0.07 -0.01 -0.04 4.32 4.08 1xf7A18 THR 7 HG23 -0.23 0.02 -0.01 -0.04 1.22 0.97 1xf7A18 CYS 8 H 0.05 -0.20 0.10 -0.55 8.50 7.89 1xf7A18 CYS 8 HA -0.03 0.26 0.85 -0.75 4.58 4.91 1xf7A18 CYS 8 HB2 0.13 0.07 -0.01 -0.04 2.97 3.13 1xf7A18 CYS 8 HB3 0.05 0.01 -0.09 -0.04 2.97 2.90 1xf7A18 GLN 9 H 0.10 -0.16 0.29 -0.55 8.47 8.15 1xf7A18 GLN 9 HA 0.04 0.11 0.42 -0.75 4.36 4.18 1xf7A18 GLN 9 HB2 0.01 0.26 0.51 -0.04 2.15 2.89 1xf7A18 GLN 9 HB3 0.01 -0.04 0.19 -0.04 2.02 2.13 1xf7A18 GLN 9 HG2 0.01 0.00 -0.05 -0.04 2.40 2.32 1xf7A18 GLN 9 HG3 0.02 -0.04 -0.05 -0.04 2.39 2.28 1xf7A18 GLN 9 HE21 -0.01 0.05 -0.35 -0.04 6.97 6.62 1xf7A18 GLN 9 HE22 0.00 0.02 -0.15 -0.04 7.69 7.52 1xf7A18 ARG 10 H 0.07 0.02 0.35 -0.55 8.46 8.36 1xf7A18 ARG 10 HA -0.12 0.22 0.81 -0.75 4.34 4.50 1xf7A18 ARG 10 HB2 -0.03 0.06 -0.07 -0.04 1.90 1.82 1xf7A18 ARG 10 HB3 -0.10 -0.10 0.06 -0.04 1.80 1.61 1xf7A18 ARG 10 HG2 -0.89 0.13 -0.04 -0.04 1.67 0.82 1xf7A18 ARG 10 HG3 -0.27 0.02 0.12 -0.04 1.67 1.50 1xf7A18 ARG 10 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 1xf7A18 ARG 10 HD3 -0.31 -0.05 -0.05 -0.04 3.22 2.77 1xf7A18 LYS 11 H -0.37 0.18 0.19 -0.55 8.42 7.86 1xf7A18 LYS 11 HA -0.12 0.26 1.11 -0.75 4.32 4.82 1xf7A18 LYS 11 HB2 -0.18 -0.03 0.10 -0.04 1.87 1.72 1xf7A18 LYS 11 HB3 -0.08 0.10 0.14 -0.04 1.79 1.90 1xf7A18 LYS 11 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 1xf7A18 LYS 11 HG3 -0.09 -0.10 -0.25 -0.04 1.46 0.99 1xf7A18 LYS 11 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.56 1xf7A18 LYS 11 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 1xf7A18 LYS 11 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1xf7A18 LYS 11 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1xf7A18 PHE 12 H 0.11 0.66 0.38 -0.55 8.34 8.94 1xf7A18 PHE 12 HA 0.06 0.16 0.69 -0.75 4.62 4.79 1xf7A18 PHE 12 HB2 0.12 0.05 -0.04 -0.04 3.15 3.24 1xf7A18 PHE 12 HB3 0.10 -0.20 0.11 -0.04 3.06 3.04 1xf7A18 PHE 12 HD2 0.03 -0.02 -0.20 -0.04 7.28 7.04 1xf7A18 PHE 12 HE2 -0.17 -0.02 -0.14 -0.04 7.38 7.01 1xf7A18 PHE 12 HZ -0.97 0.01 -0.11 -0.04 7.32 6.21 1xf7A18 SER 13 H 0.37 -0.00 0.19 -0.55 8.46 8.48 1xf7A18 SER 13 HA 0.21 0.22 0.79 -0.75 4.49 4.96 1xf7A18 SER 13 HB2 0.13 0.08 -0.00 -0.04 3.95 4.12 1xf7A18 SER 13 HB3 0.15 0.03 -0.00 -0.04 3.93 4.07 1xf7A18 ARG 14 H 0.10 -0.13 0.16 -0.55 8.46 8.04 1xf7A18 ARG 14 HA -0.12 0.40 0.81 -0.75 4.34 4.68 1xf7A18 ARG 14 HB2 -1.18 -0.03 0.01 -0.04 1.90 0.65 1xf7A18 ARG 14 HB3 -0.47 -0.24 0.16 -0.04 1.80 1.22 1xf7A18 ARG 14 HG2 -0.14 0.12 -0.00 -0.04 1.67 1.61 1xf7A18 ARG 14 HG3 -0.15 0.01 -0.30 -0.04 1.67 1.19 1xf7A18 ARG 14 HD2 -0.56 -0.00 -0.05 -0.04 3.22 2.57 1xf7A18 ARG 14 HD3 -0.37 -0.04 -0.02 -0.04 3.22 2.76 1xf7A18 SER 15 H -0.58 0.23 0.20 -0.55 8.46 7.77 1xf7A18 SER 15 HA -0.96 0.17 0.72 -0.75 4.49 3.67 1xf7A18 SER 15 HB2 -0.23 0.06 0.08 -0.04 3.95 3.82 1xf7A18 SER 15 HB3 -0.55 0.13 0.08 -0.04 3.93 3.55 1xf7A18 ASP 16 H -0.33 0.10 0.07 -0.55 8.40 7.69 1xf7A18 ASP 16 HA -0.11 0.17 0.50 -0.75 4.63 4.43 1xf7A18 ASP 16 HB2 -0.04 0.08 0.16 -0.04 2.71 2.87 1xf7A18 ASP 16 HB3 -0.10 0.05 0.10 -0.04 2.70 2.71 1xf7A18 HIS 17 H -0.21 -0.08 -1.21 -0.55 8.41 6.37 1xf7A18 HIS 17 HA -0.13 0.25 0.73 -0.75 4.63 4.73 1xf7A18 HIS 17 HB2 -0.12 0.01 0.01 -0.04 3.26 3.12 1xf7A18 HIS 17 HB3 -0.00 0.08 -0.02 -0.04 3.20 3.22 1xf7A18 HIS 17 HD2 -0.06 0.21 -0.39 -0.04 6.97 6.69 1xf7A18 HIS 17 HE1 0.02 0.08 -0.02 -0.04 7.75 7.78 1xf7A18 LEU 18 H -0.28 0.21 -0.09 -0.55 8.37 7.67 1xf7A18 LEU 18 HA -1.03 0.04 0.28 -0.75 4.35 2.89 1xf7A18 LEU 18 HB2 -0.15 0.08 0.11 -0.04 1.64 1.64 1xf7A18 LEU 18 HB3 -0.22 0.07 0.17 -0.04 1.64 1.63 1xf7A18 LEU 18 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 1xf7A18 LEU 18 HD13 0.14 -0.03 -0.16 -0.04 0.93 0.84 1xf7A18 LEU 18 HD23 0.15 0.01 -0.01 -0.04 0.89 0.99 1xf7A18 LYS 19 H -0.18 0.40 -0.27 -0.55 8.42 7.81 1xf7A18 LYS 19 HA -0.08 0.03 0.34 -0.75 4.32 3.85 1xf7A18 LYS 19 HB2 -0.09 0.07 0.09 -0.04 1.87 1.91 1xf7A18 LYS 19 HB3 -0.09 -0.11 -0.02 -0.04 1.79 1.54 1xf7A18 LYS 19 HG2 -0.06 0.05 -0.32 -0.04 1.46 1.09 1xf7A18 LYS 19 HG3 -0.05 0.00 -0.04 -0.04 1.46 1.33 1xf7A18 LYS 19 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 1xf7A18 LYS 19 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 1xf7A18 LYS 19 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1xf7A18 LYS 19 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.83 1xf7A18 THR 20 H -0.09 0.09 -0.34 -0.55 8.28 7.38 1xf7A18 THR 20 HA -0.07 0.02 0.29 -0.75 4.39 3.88 1xf7A18 THR 20 HB -0.08 0.08 0.08 -0.04 4.32 4.36 1xf7A18 THR 20 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 1xf7A18 HIS 21 H -0.16 0.40 -0.50 -0.55 8.41 7.61 1xf7A18 HIS 21 HA -0.10 0.03 0.37 -0.75 4.63 4.18 1xf7A18 HIS 21 HB2 -0.31 -0.04 -0.00 -0.04 3.26 2.87 1xf7A18 HIS 21 HB3 -0.64 0.10 0.13 -0.04 3.20 2.75 1xf7A18 HIS 21 HD2 0.10 -0.04 -0.07 -0.04 6.97 6.91 1xf7A18 HIS 21 HE1 0.12 0.03 -0.08 -0.04 7.75 7.78 1xf7A18 THR 22 H -0.14 0.70 0.12 -0.55 8.28 8.42 1xf7A18 THR 22 HA -0.29 -0.08 0.37 -0.75 4.39 3.64 1xf7A18 THR 22 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 1xf7A18 THR 22 HG23 0.08 0.01 0.03 -0.04 1.22 1.31 1xf7A18 ARG 23 H -0.19 0.38 -0.91 -0.55 8.46 7.19 1xf7A18 ARG 23 HA -0.10 0.13 0.25 -0.75 4.34 3.87 1xf7A18 ARG 23 HB2 -0.10 0.24 0.07 -0.04 1.90 2.07 1xf7A18 ARG 23 HB3 -0.08 -0.05 0.16 -0.04 1.80 1.79 1xf7A18 ARG 23 HG2 -0.05 -0.05 0.00 -0.04 1.67 1.52 1xf7A18 ARG 23 HG3 -0.06 0.06 0.01 -0.04 1.67 1.65 1xf7A18 ARG 23 HD2 -0.08 -0.15 -0.19 -0.04 3.22 2.75 1xf7A18 ARG 23 HD3 -0.08 0.13 -0.13 -0.04 3.22 3.10 1xf7A18 THR 24 H -0.40 0.06 -1.06 -0.55 8.28 6.33 1xf7A18 THR 24 HA -0.15 0.17 0.72 -0.75 4.39 4.37 1xf7A18 THR 24 HB -0.24 -0.04 0.04 -0.04 4.32 4.03 1xf7A18 THR 24 HG23 -0.18 0.03 -0.06 -0.04 1.22 0.97 1xf7A18 HIS 25 H -0.26 0.23 0.06 -0.55 8.41 7.89 1xf7A18 HIS 25 HA -0.02 0.19 0.79 -0.75 4.63 4.83 1xf7A18 HIS 25 HB2 -0.04 0.04 0.15 -0.04 3.26 3.37 1xf7A18 HIS 25 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 1xf7A18 HIS 25 HD2 0.00 -0.04 -0.01 -0.04 6.97 6.88 1xf7A18 HIS 25 HE1 0.08 0.04 -0.13 -0.04 7.75 7.70 1xf7A18 THR 26 H -0.01 0.48 0.21 -0.55 8.28 8.40 1xf7A18 THR 26 HA 0.01 0.16 0.75 -0.75 4.39 4.56 1xf7A18 THR 26 HB -0.01 0.04 0.15 -0.04 4.32 4.46 1xf7A18 THR 26 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 1xf7A18 GLY 27 H -0.01 0.27 -0.61 -0.55 8.43 7.53 1xf7A18 GLY 27 HA2 -0.03 0.18 0.73 -0.51 4.01 4.37 1xf7A18 GLY 27 HA3 -0.04 0.16 0.20 -0.51 4.01 3.82 1xf7A18 GLU 28 H -0.01 0.22 -0.36 -0.55 8.60 7.90 1xf7A18 GLU 28 HA -0.01 0.15 0.78 -0.75 4.29 4.46 1xf7A18 GLU 28 HB2 -0.00 0.03 -0.10 -0.04 2.09 1.98 1xf7A18 GLU 28 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.92 1xf7A18 GLU 28 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.18 1xf7A18 GLU 28 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1xf7A18 LYS 29 H -0.01 0.11 0.03 -0.55 8.42 8.00 1xf7A18 LYS 29 HA -0.01 0.24 0.62 -0.75 4.32 4.42 1xf7A18 LYS 29 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 1xf7A18 LYS 29 HB3 -0.01 0.01 0.03 -0.04 1.79 1.79 1xf7A18 LYS 29 HG2 -0.01 -0.03 -0.44 -0.04 1.46 0.94 1xf7A18 LYS 29 HG3 -0.01 0.00 -0.10 -0.04 1.46 1.31 1xf7A18 LYS 29 HD2 -0.01 0.21 -0.10 -0.04 1.69 1.75 1xf7A18 LYS 29 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.48 1xf7A18 LYS 29 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1xf7A18 LYS 29 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89