============================================================================= 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 -3.121 7.165 -5.224 -99.200 -91.000 PHE 12 1.000 -1.843 1.441 1.287 -99.200 -91.000 HIS 17 0.900 2.015 7.817 1.679 -99.200 -91.000 HIS 21 0.900 -0.153 -2.842 1.279 -99.200 -91.000 HIS 25 0.900 -0.101 -7.778 -0.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A13 LYS 1 HA -0.03 -0.06 0.19 -0.75 4.32 3.66 1xf7A13 LYS 1 HB2 0.22 0.10 0.21 -0.04 1.87 2.35 1xf7A13 LYS 1 HB3 0.04 -0.05 0.11 -0.04 1.79 1.85 1xf7A13 LYS 1 HG2 0.06 -0.02 0.07 -0.04 1.46 1.53 1xf7A13 LYS 1 HG3 0.07 -0.07 0.06 -0.04 1.46 1.49 1xf7A13 LYS 1 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1xf7A13 LYS 1 HD3 0.01 0.03 0.07 -0.04 1.68 1.74 1xf7A13 LYS 1 HE2 0.02 -0.03 0.03 -0.04 2.99 2.98 1xf7A13 LYS 1 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1xf7A13 PRO 2 HA 0.08 0.15 0.28 -0.51 4.44 4.44 1xf7A13 PRO 2 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.17 1xf7A13 PRO 2 HB3 -0.01 -0.00 0.14 -0.04 2.02 2.11 1xf7A13 PRO 2 HG2 -0.10 -0.01 0.07 -0.04 2.03 1.95 1xf7A13 PRO 2 HG3 -0.04 -0.01 0.07 -0.04 2.03 2.01 1xf7A13 PRO 2 HD2 -0.06 0.02 0.12 -0.04 3.68 3.72 1xf7A13 PRO 2 HD3 -0.01 0.14 0.20 -0.04 3.65 3.94 1xf7A13 PHE 3 H 0.24 0.51 0.23 -0.55 8.34 8.77 1xf7A13 PHE 3 HA 0.07 0.15 0.76 -0.75 4.62 4.85 1xf7A13 PHE 3 HB2 0.18 -0.09 -0.14 -0.04 3.15 3.07 1xf7A13 PHE 3 HB3 0.13 -0.06 0.02 -0.04 3.06 3.11 1xf7A13 PHE 3 HD2 0.06 -0.04 -0.40 -0.04 7.28 6.86 1xf7A13 PHE 3 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1xf7A13 PHE 3 HZ 0.00 -0.05 -0.02 -0.04 7.32 7.21 1xf7A13 GLN 4 H 0.24 0.23 0.20 -0.55 8.47 8.60 1xf7A13 GLN 4 HA 0.19 0.24 0.94 -0.75 4.36 4.97 1xf7A13 GLN 4 HB2 0.05 0.06 -0.19 -0.04 2.15 2.03 1xf7A13 GLN 4 HB3 0.08 -0.02 -0.07 -0.04 2.02 1.96 1xf7A13 GLN 4 HG2 0.08 -0.09 -0.47 -0.04 2.40 1.88 1xf7A13 GLN 4 HG3 0.05 0.11 -0.06 -0.04 2.39 2.45 1xf7A13 GLN 4 HE21 -0.00 0.00 -0.26 -0.04 6.97 6.67 1xf7A13 GLN 4 HE22 0.00 0.03 -0.11 -0.04 7.69 7.57 1xf7A13 CYS 5 H 0.18 0.70 0.32 -0.55 8.50 9.16 1xf7A13 CYS 5 HA 0.19 0.18 0.82 -0.75 4.58 5.02 1xf7A13 CYS 5 HB2 0.41 0.12 0.07 -0.04 2.97 3.53 1xf7A13 CYS 5 HB3 0.26 -0.11 0.34 -0.04 2.97 3.42 1xf7A13 LYS 6 H 0.10 0.29 0.07 -0.55 8.42 8.32 1xf7A13 LYS 6 HA 0.04 0.15 0.52 -0.75 4.32 4.27 1xf7A13 LYS 6 HB2 0.03 0.06 0.15 -0.04 1.87 2.07 1xf7A13 LYS 6 HB3 0.05 0.02 0.01 -0.04 1.79 1.83 1xf7A13 LYS 6 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1xf7A13 LYS 6 HG3 0.06 -0.05 0.07 -0.04 1.46 1.50 1xf7A13 LYS 6 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1xf7A13 LYS 6 HD3 0.02 0.01 -0.28 -0.04 1.68 1.39 1xf7A13 LYS 6 HE2 0.01 0.02 0.09 -0.04 2.99 3.07 1xf7A13 LYS 6 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1xf7A13 THR 7 H 0.06 -0.09 -1.02 -0.55 8.28 6.69 1xf7A13 THR 7 HA -0.06 0.25 0.80 -0.75 4.39 4.63 1xf7A13 THR 7 HB -0.19 -0.05 -0.00 -0.04 4.32 4.03 1xf7A13 THR 7 HG23 -0.31 0.03 -0.02 -0.04 1.22 0.87 1xf7A13 CYS 8 H 0.07 -0.17 0.10 -0.55 8.50 7.94 1xf7A13 CYS 8 HA 0.00 0.26 0.84 -0.75 4.58 4.93 1xf7A13 CYS 8 HB2 0.14 0.06 0.00 -0.04 2.97 3.13 1xf7A13 CYS 8 HB3 0.14 0.03 -0.08 -0.04 2.97 3.02 1xf7A13 GLN 9 H 0.09 -0.08 0.28 -0.55 8.47 8.22 1xf7A13 GLN 9 HA 0.04 0.08 0.39 -0.75 4.36 4.12 1xf7A13 GLN 9 HB2 0.01 0.25 0.46 -0.04 2.15 2.83 1xf7A13 GLN 9 HB3 0.01 -0.05 0.19 -0.04 2.02 2.13 1xf7A13 GLN 9 HG2 0.01 0.01 -0.07 -0.04 2.40 2.30 1xf7A13 GLN 9 HG3 0.02 -0.04 -0.07 -0.04 2.39 2.26 1xf7A13 GLN 9 HE21 -0.00 0.08 -0.38 -0.04 6.97 6.64 1xf7A13 GLN 9 HE22 0.01 0.04 -0.20 -0.04 7.69 7.50 1xf7A13 ARG 10 H 0.06 0.06 0.33 -0.55 8.46 8.36 1xf7A13 ARG 10 HA -0.12 0.22 0.84 -0.75 4.34 4.52 1xf7A13 ARG 10 HB2 -0.02 0.04 -0.08 -0.04 1.90 1.80 1xf7A13 ARG 10 HB3 -0.16 -0.08 0.03 -0.04 1.80 1.55 1xf7A13 ARG 10 HG2 -0.70 0.12 0.00 -0.04 1.67 1.05 1xf7A13 ARG 10 HG3 -0.22 0.03 0.11 -0.04 1.67 1.55 1xf7A13 ARG 10 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1xf7A13 ARG 10 HD3 -0.12 -0.03 -0.05 -0.04 3.22 2.98 1xf7A13 LYS 11 H -0.37 0.18 0.19 -0.55 8.42 7.86 1xf7A13 LYS 11 HA -0.12 0.19 1.12 -0.75 4.32 4.76 1xf7A13 LYS 11 HB2 -0.09 0.09 0.11 -0.04 1.87 1.94 1xf7A13 LYS 11 HB3 -0.07 0.01 0.04 -0.04 1.79 1.73 1xf7A13 LYS 11 HG2 -0.09 0.04 -0.01 -0.04 1.46 1.36 1xf7A13 LYS 11 HG3 -0.14 -0.05 0.04 -0.04 1.46 1.27 1xf7A13 LYS 11 HD2 -0.32 -0.07 0.12 -0.04 1.69 1.38 1xf7A13 LYS 11 HD3 -0.16 0.03 -0.12 -0.04 1.68 1.40 1xf7A13 LYS 11 HE2 -0.11 -0.01 0.01 -0.04 2.99 2.84 1xf7A13 LYS 11 HE3 -0.08 0.02 -0.00 -0.04 2.99 2.89 1xf7A13 PHE 12 H 0.11 0.72 0.33 -0.55 8.34 8.95 1xf7A13 PHE 12 HA 0.06 0.16 0.70 -0.75 4.62 4.79 1xf7A13 PHE 12 HB2 0.13 0.07 -0.08 -0.04 3.15 3.24 1xf7A13 PHE 12 HB3 0.13 -0.20 0.06 -0.04 3.06 3.00 1xf7A13 PHE 12 HD2 0.01 -0.03 -0.22 -0.04 7.28 7.00 1xf7A13 PHE 12 HE2 -0.18 -0.01 -0.16 -0.04 7.38 6.99 1xf7A13 PHE 12 HZ -1.05 0.01 -0.12 -0.04 7.32 6.11 1xf7A13 SER 13 H 0.38 0.02 0.17 -0.55 8.46 8.48 1xf7A13 SER 13 HA 0.21 0.23 0.67 -0.75 4.49 4.85 1xf7A13 SER 13 HB2 0.15 0.09 0.02 -0.04 3.95 4.17 1xf7A13 SER 13 HB3 0.15 0.03 0.01 -0.04 3.93 4.08 1xf7A13 ARG 14 H 0.25 -0.13 0.13 -0.55 8.46 8.16 1xf7A13 ARG 14 HA 0.02 0.39 0.82 -0.75 4.34 4.82 1xf7A13 ARG 14 HB2 -0.69 -0.25 0.05 -0.04 1.90 0.97 1xf7A13 ARG 14 HB3 -0.35 -0.06 0.20 -0.04 1.80 1.55 1xf7A13 ARG 14 HG2 -0.16 0.19 -0.09 -0.04 1.67 1.57 1xf7A13 ARG 14 HG3 -0.34 -0.04 -0.08 -0.04 1.67 1.17 1xf7A13 ARG 14 HD2 -0.38 0.08 -0.01 -0.04 3.22 2.88 1xf7A13 ARG 14 HD3 -1.27 -0.09 0.02 -0.04 3.22 1.83 1xf7A13 SER 15 H -0.57 0.19 0.19 -0.55 8.46 7.73 1xf7A13 SER 15 HA -1.24 0.19 0.63 -0.75 4.49 3.32 1xf7A13 SER 15 HB2 -0.33 0.05 0.05 -0.04 3.95 3.68 1xf7A13 SER 15 HB3 -0.80 0.13 0.08 -0.04 3.93 3.29 1xf7A13 ASP 16 H -0.31 0.07 0.10 -0.55 8.40 7.71 1xf7A13 ASP 16 HA -0.13 0.14 0.43 -0.75 4.63 4.33 1xf7A13 ASP 16 HB2 -0.06 0.08 0.02 -0.04 2.71 2.71 1xf7A13 ASP 16 HB3 -0.11 0.07 0.11 -0.04 2.70 2.72 1xf7A13 HIS 17 H -0.21 -0.05 -0.36 -0.55 8.41 7.25 1xf7A13 HIS 17 HA -0.11 0.12 0.31 -0.75 4.63 4.20 1xf7A13 HIS 17 HB2 -0.04 -0.03 0.03 -0.04 3.26 3.18 1xf7A13 HIS 17 HB3 0.06 0.09 -0.02 -0.04 3.20 3.28 1xf7A13 HIS 17 HD2 -0.03 0.01 -0.08 -0.04 6.97 6.82 1xf7A13 HIS 17 HE1 0.04 0.08 0.00 -0.04 7.75 7.82 1xf7A13 LEU 18 H -0.19 0.26 -0.36 -0.55 8.37 7.54 1xf7A13 LEU 18 HA -1.07 0.01 0.22 -0.75 4.35 2.76 1xf7A13 LEU 18 HB2 -0.01 0.03 0.03 -0.04 1.64 1.66 1xf7A13 LEU 18 HB3 -0.20 0.15 0.13 -0.04 1.64 1.68 1xf7A13 LEU 18 HG -0.02 -0.02 -0.27 -0.04 1.64 1.28 1xf7A13 LEU 18 HD13 0.17 -0.04 -0.32 -0.04 0.93 0.71 1xf7A13 LEU 18 HD23 0.15 -0.00 0.02 -0.04 0.89 1.01 1xf7A13 LYS 19 H -0.18 0.49 -0.29 -0.55 8.42 7.89 1xf7A13 LYS 19 HA -0.08 -0.04 0.37 -0.75 4.32 3.81 1xf7A13 LYS 19 HB2 -0.11 0.08 0.19 -0.04 1.87 2.00 1xf7A13 LYS 19 HB3 -0.08 0.03 0.03 -0.04 1.79 1.73 1xf7A13 LYS 19 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 1xf7A13 LYS 19 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1xf7A13 LYS 19 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1xf7A13 LYS 19 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.59 1xf7A13 LYS 19 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 1xf7A13 LYS 19 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1xf7A13 THR 20 H -0.11 0.61 -0.06 -0.55 8.28 8.18 1xf7A13 THR 20 HA -0.07 -0.03 0.36 -0.75 4.39 3.90 1xf7A13 THR 20 HB -0.09 0.09 0.13 -0.04 4.32 4.41 1xf7A13 THR 20 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 1xf7A13 HIS 21 H -0.20 0.45 -0.38 -0.55 8.41 7.74 1xf7A13 HIS 21 HA -0.13 0.03 0.40 -0.75 4.63 4.18 1xf7A13 HIS 21 HB2 -0.42 -0.05 0.01 -0.04 3.26 2.77 1xf7A13 HIS 21 HB3 -0.78 0.16 0.15 -0.04 3.20 2.68 1xf7A13 HIS 21 HD2 0.09 -0.05 -0.10 -0.04 6.97 6.87 1xf7A13 HIS 21 HE1 0.13 0.03 -0.08 -0.04 7.75 7.79 1xf7A13 THR 22 H -0.10 0.62 0.10 -0.55 8.28 8.36 1xf7A13 THR 22 HA -0.12 -0.05 0.32 -0.75 4.39 3.79 1xf7A13 THR 22 HB 0.03 -0.07 0.02 -0.04 4.32 4.25 1xf7A13 THR 22 HG23 0.09 0.04 0.01 -0.04 1.22 1.31 1xf7A13 ARG 23 H -0.15 0.47 -0.55 -0.55 8.46 7.67 1xf7A13 ARG 23 HA -0.08 -0.09 0.35 -0.75 4.34 3.77 1xf7A13 ARG 23 HB2 -0.12 0.30 0.07 -0.04 1.90 2.11 1xf7A13 ARG 23 HB3 -0.08 -0.06 0.06 -0.04 1.80 1.68 1xf7A13 ARG 23 HG2 -0.06 -0.11 0.03 -0.04 1.67 1.49 1xf7A13 ARG 23 HG3 -0.08 0.23 0.01 -0.04 1.67 1.79 1xf7A13 ARG 23 HD2 -0.06 0.13 0.10 -0.04 3.22 3.35 1xf7A13 ARG 23 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.10 1xf7A13 THR 24 H -0.36 0.54 -0.51 -0.55 8.28 7.40 1xf7A13 THR 24 HA -0.12 0.29 0.48 -0.75 4.39 4.28 1xf7A13 THR 24 HB -0.19 -0.04 0.05 -0.04 4.32 4.10 1xf7A13 THR 24 HG23 -0.53 0.02 -0.05 -0.04 1.22 0.62 1xf7A13 HIS 25 H -0.13 0.22 -0.36 -0.55 8.41 7.59 1xf7A13 HIS 25 HA -0.03 0.16 0.76 -0.75 4.63 4.77 1xf7A13 HIS 25 HB2 -0.04 0.07 0.13 -0.04 3.26 3.37 1xf7A13 HIS 25 HB3 -0.01 -0.03 -0.00 -0.04 3.20 3.12 1xf7A13 HIS 25 HD2 0.00 -0.08 -0.02 -0.04 6.97 6.82 1xf7A13 HIS 25 HE1 0.07 0.03 -0.10 -0.04 7.75 7.70 1xf7A13 THR 26 H 0.02 0.25 0.08 -0.55 8.28 8.08 1xf7A13 THR 26 HA 0.02 0.10 0.52 -0.75 4.39 4.27 1xf7A13 THR 26 HB -0.02 0.03 0.09 -0.04 4.32 4.38 1xf7A13 THR 26 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.15 1xf7A13 GLY 27 H -0.03 0.29 -0.11 -0.55 8.43 8.03 1xf7A13 GLY 27 HA2 -0.01 0.11 0.67 -0.51 4.01 4.28 1xf7A13 GLY 27 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 1xf7A13 GLU 28 H 0.01 0.27 -1.38 -0.55 8.60 6.95 1xf7A13 GLU 28 HA 0.02 0.16 -0.24 -0.75 4.29 3.48 1xf7A13 GLU 28 HB2 0.03 0.25 -0.02 -0.04 2.09 2.31 1xf7A13 GLU 28 HB3 0.01 -0.20 0.01 -0.04 1.99 1.77 1xf7A13 GLU 28 HG2 0.03 -0.03 0.01 -0.04 2.34 2.30 1xf7A13 GLU 28 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.20 1xf7A13 LYS 29 H 0.00 0.04 -0.10 -0.55 8.42 7.81 1xf7A13 LYS 29 HA -0.01 0.25 0.60 -0.75 4.32 4.41 1xf7A13 LYS 29 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 1xf7A13 LYS 29 HB3 0.01 0.09 -0.14 -0.04 1.79 1.70 1xf7A13 LYS 29 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1xf7A13 LYS 29 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1xf7A13 LYS 29 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1xf7A13 LYS 29 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 1xf7A13 LYS 29 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1xf7A13 LYS 29 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94