============================================================================= 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 -3.424 7.154 -5.113 -99.200 -91.000 PHE 12 1.000 -1.914 1.089 1.168 -99.200 -91.000 HIS 17 0.900 2.562 7.708 1.308 -99.200 -91.000 HIS 21 0.900 -0.237 -2.771 1.143 -99.200 -91.000 HIS 25 0.900 -0.284 -7.781 -0.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A32 LYS 1 HA -0.09 -0.04 0.24 -0.75 4.32 3.68 1xf7A32 LYS 1 HB2 0.04 -0.08 0.15 -0.04 1.87 1.93 1xf7A32 LYS 1 HB3 -0.28 0.03 0.02 -0.04 1.79 1.52 1xf7A32 LYS 1 HG2 -0.06 0.01 0.06 -0.04 1.46 1.43 1xf7A32 LYS 1 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 1xf7A32 LYS 1 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1xf7A32 LYS 1 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1xf7A32 LYS 1 HE2 0.06 -0.01 0.04 -0.04 2.99 3.04 1xf7A32 LYS 1 HE3 0.13 -0.03 0.04 -0.04 2.99 3.09 1xf7A32 PRO 2 HA 0.11 0.12 0.71 -0.51 4.44 4.87 1xf7A32 PRO 2 HB2 -0.05 -0.05 0.02 -0.04 2.28 2.16 1xf7A32 PRO 2 HB3 0.00 0.06 0.19 -0.04 2.02 2.23 1xf7A32 PRO 2 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.03 1xf7A32 PRO 2 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1xf7A32 PRO 2 HD2 -0.07 0.03 0.19 -0.04 3.68 3.79 1xf7A32 PRO 2 HD3 -0.02 0.20 0.17 -0.04 3.65 3.95 1xf7A32 PHE 3 H 0.25 0.43 0.16 -0.55 8.34 8.62 1xf7A32 PHE 3 HA 0.06 0.19 0.70 -0.75 4.62 4.81 1xf7A32 PHE 3 HB2 0.17 -0.09 -0.18 -0.04 3.15 3.01 1xf7A32 PHE 3 HB3 0.13 -0.02 -0.02 -0.04 3.06 3.11 1xf7A32 PHE 3 HD2 0.05 0.01 -0.37 -0.04 7.28 6.93 1xf7A32 PHE 3 HE2 0.00 0.07 0.00 -0.04 7.38 7.42 1xf7A32 PHE 3 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1xf7A32 GLN 4 H 0.25 0.22 0.16 -0.55 8.47 8.55 1xf7A32 GLN 4 HA 0.18 0.28 0.99 -0.75 4.36 5.06 1xf7A32 GLN 4 HB2 0.04 0.04 -0.20 -0.04 2.15 1.99 1xf7A32 GLN 4 HB3 0.08 -0.02 -0.06 -0.04 2.02 1.97 1xf7A32 GLN 4 HG2 0.08 0.03 -0.18 -0.04 2.40 2.28 1xf7A32 GLN 4 HG3 0.04 0.10 -0.10 -0.04 2.39 2.38 1xf7A32 GLN 4 HE21 -0.00 0.04 -0.20 -0.04 6.97 6.77 1xf7A32 GLN 4 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 1xf7A32 CYS 5 H 0.20 0.64 0.34 -0.55 8.50 9.13 1xf7A32 CYS 5 HA 0.19 0.16 0.77 -0.75 4.58 4.95 1xf7A32 CYS 5 HB2 0.38 0.13 0.06 -0.04 2.97 3.50 1xf7A32 CYS 5 HB3 0.28 -0.21 0.32 -0.04 2.97 3.32 1xf7A32 LYS 6 H 0.10 0.25 0.10 -0.55 8.42 8.32 1xf7A32 LYS 6 HA 0.05 0.19 0.66 -0.75 4.32 4.47 1xf7A32 LYS 6 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1xf7A32 LYS 6 HB3 0.03 0.06 0.17 -0.04 1.79 2.01 1xf7A32 LYS 6 HG2 0.07 -0.00 -0.14 -0.04 1.46 1.34 1xf7A32 LYS 6 HG3 0.04 0.03 -0.01 -0.04 1.46 1.48 1xf7A32 LYS 6 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 1xf7A32 LYS 6 HD3 0.05 0.01 -0.23 -0.04 1.68 1.46 1xf7A32 LYS 6 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 1xf7A32 LYS 6 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 1xf7A32 THR 7 H 0.07 -0.16 -0.71 -0.55 8.28 6.93 1xf7A32 THR 7 HA -0.06 0.25 0.79 -0.75 4.39 4.62 1xf7A32 THR 7 HB -0.15 -0.07 0.01 -0.04 4.32 4.07 1xf7A32 THR 7 HG23 -0.30 0.03 -0.01 -0.04 1.22 0.90 1xf7A32 CYS 8 H 0.07 -0.26 0.06 -0.55 8.50 7.83 1xf7A32 CYS 8 HA -0.01 0.27 0.85 -0.75 4.58 4.94 1xf7A32 CYS 8 HB2 0.13 0.08 -0.02 -0.04 2.97 3.12 1xf7A32 CYS 8 HB3 0.09 0.04 -0.09 -0.04 2.97 2.97 1xf7A32 GLN 9 H 0.11 -0.23 0.23 -0.55 8.47 8.04 1xf7A32 GLN 9 HA 0.05 0.19 0.45 -0.75 4.36 4.30 1xf7A32 GLN 9 HB2 0.02 0.25 0.47 -0.04 2.15 2.85 1xf7A32 GLN 9 HB3 0.01 -0.04 0.22 -0.04 2.02 2.17 1xf7A32 GLN 9 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.32 1xf7A32 GLN 9 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.35 1xf7A32 GLN 9 HE21 0.00 0.05 -0.36 -0.04 6.97 6.62 1xf7A32 GLN 9 HE22 0.01 0.02 -0.16 -0.04 7.69 7.52 1xf7A32 ARG 10 H 0.09 -0.06 0.32 -0.55 8.46 8.26 1xf7A32 ARG 10 HA -0.10 0.24 0.83 -0.75 4.34 4.55 1xf7A32 ARG 10 HB2 0.02 0.03 -0.05 -0.04 1.90 1.87 1xf7A32 ARG 10 HB3 -0.08 -0.08 0.02 -0.04 1.80 1.62 1xf7A32 ARG 10 HG2 -0.61 0.15 0.10 -0.04 1.67 1.27 1xf7A32 ARG 10 HG3 -0.17 0.03 0.12 -0.04 1.67 1.61 1xf7A32 ARG 10 HD2 0.05 0.00 -0.01 -0.04 3.22 3.22 1xf7A32 ARG 10 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1xf7A32 LYS 11 H -0.40 0.17 0.20 -0.55 8.42 7.84 1xf7A32 LYS 11 HA -0.18 0.22 1.16 -0.75 4.32 4.77 1xf7A32 LYS 11 HB2 -0.19 -0.05 0.10 -0.04 1.87 1.68 1xf7A32 LYS 11 HB3 -0.12 0.10 0.17 -0.04 1.79 1.90 1xf7A32 LYS 11 HG2 -0.03 0.10 -0.05 -0.04 1.46 1.44 1xf7A32 LYS 11 HG3 -0.08 -0.09 -0.29 -0.04 1.46 0.96 1xf7A32 LYS 11 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 1xf7A32 LYS 11 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 1xf7A32 LYS 11 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.80 1xf7A32 LYS 11 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.85 1xf7A32 PHE 12 H 0.05 0.66 0.34 -0.55 8.34 8.83 1xf7A32 PHE 12 HA 0.06 0.17 0.67 -0.75 4.62 4.77 1xf7A32 PHE 12 HB2 0.13 0.06 -0.05 -0.04 3.15 3.25 1xf7A32 PHE 12 HB3 0.13 -0.19 0.07 -0.04 3.06 3.03 1xf7A32 PHE 12 HD2 0.02 -0.01 -0.23 -0.04 7.28 7.01 1xf7A32 PHE 12 HE2 -0.18 -0.01 -0.17 -0.04 7.38 6.97 1xf7A32 PHE 12 HZ -1.62 -0.02 -0.14 -0.04 7.32 5.50 1xf7A32 SER 13 H 0.37 0.01 0.20 -0.55 8.46 8.50 1xf7A32 SER 13 HA 0.18 0.23 0.84 -0.75 4.49 4.98 1xf7A32 SER 13 HB2 0.14 0.08 0.01 -0.04 3.95 4.14 1xf7A32 SER 13 HB3 0.14 0.04 0.02 -0.04 3.93 4.09 1xf7A32 ARG 14 H 0.19 -0.13 0.19 -0.55 8.46 8.16 1xf7A32 ARG 14 HA 0.01 0.45 0.87 -0.75 4.34 4.91 1xf7A32 ARG 14 HB2 -0.75 -0.24 0.09 -0.04 1.90 0.96 1xf7A32 ARG 14 HB3 -0.36 -0.03 0.20 -0.04 1.80 1.58 1xf7A32 ARG 14 HG2 -0.16 0.21 -0.09 -0.04 1.67 1.59 1xf7A32 ARG 14 HG3 -0.36 -0.07 -0.15 -0.04 1.67 1.04 1xf7A32 ARG 14 HD2 -0.33 0.07 -0.02 -0.04 3.22 2.91 1xf7A32 ARG 14 HD3 -1.22 -0.09 0.00 -0.04 3.22 1.88 1xf7A32 SER 15 H -0.63 0.27 0.19 -0.55 8.46 7.74 1xf7A32 SER 15 HA -1.29 0.16 0.53 -0.75 4.49 3.13 1xf7A32 SER 15 HB2 -0.38 0.06 0.07 -0.04 3.95 3.66 1xf7A32 SER 15 HB3 -0.96 0.12 0.10 -0.04 3.93 3.15 1xf7A32 ASP 16 H -0.33 0.06 0.01 -0.55 8.40 7.59 1xf7A32 ASP 16 HA -0.12 0.18 0.55 -0.75 4.63 4.48 1xf7A32 ASP 16 HB2 -0.05 0.08 0.03 -0.04 2.71 2.73 1xf7A32 ASP 16 HB3 -0.11 0.07 0.07 -0.04 2.70 2.70 1xf7A32 HIS 17 H -0.18 -0.05 -0.38 -0.55 8.41 7.25 1xf7A32 HIS 17 HA -0.07 0.16 0.47 -0.75 4.63 4.43 1xf7A32 HIS 17 HB2 0.04 -0.10 0.17 -0.04 3.26 3.33 1xf7A32 HIS 17 HB3 0.08 0.09 0.02 -0.04 3.20 3.36 1xf7A32 HIS 17 HD2 -0.03 0.02 -0.13 -0.04 6.97 6.79 1xf7A32 HIS 17 HE1 0.03 0.08 -0.00 -0.04 7.75 7.82 1xf7A32 LEU 18 H -0.11 0.37 -0.25 -0.55 8.37 7.84 1xf7A32 LEU 18 HA -0.97 0.01 0.20 -0.75 4.35 2.84 1xf7A32 LEU 18 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 1xf7A32 LEU 18 HB3 -0.18 0.19 0.08 -0.04 1.64 1.69 1xf7A32 LEU 18 HG -0.05 -0.02 -0.27 -0.04 1.64 1.26 1xf7A32 LEU 18 HD13 0.09 -0.05 -0.32 -0.04 0.93 0.61 1xf7A32 LEU 18 HD23 0.12 0.00 0.02 -0.04 0.89 0.99 1xf7A32 LYS 19 H -0.15 0.26 -0.55 -0.55 8.42 7.42 1xf7A32 LYS 19 HA -0.08 -0.01 0.38 -0.75 4.32 3.86 1xf7A32 LYS 19 HB2 -0.08 0.03 0.13 -0.04 1.87 1.91 1xf7A32 LYS 19 HB3 -0.08 0.11 0.18 -0.04 1.79 1.97 1xf7A32 LYS 19 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 1xf7A32 LYS 19 HG3 -0.05 -0.01 0.00 -0.04 1.46 1.36 1xf7A32 LYS 19 HD2 -0.06 -0.01 -0.63 -0.04 1.69 0.95 1xf7A32 LYS 19 HD3 -0.04 0.00 -0.10 -0.04 1.68 1.50 1xf7A32 LYS 19 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1xf7A32 LYS 19 HE3 -0.05 0.10 0.07 -0.04 2.99 3.07 1xf7A32 THR 20 H -0.08 0.52 -0.05 -0.55 8.28 8.13 1xf7A32 THR 20 HA -0.06 -0.01 0.34 -0.75 4.39 3.90 1xf7A32 THR 20 HB -0.06 0.07 0.17 -0.04 4.32 4.47 1xf7A32 THR 20 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1xf7A32 HIS 21 H -0.18 0.43 -0.64 -0.55 8.41 7.46 1xf7A32 HIS 21 HA -0.15 0.04 0.47 -0.75 4.63 4.24 1xf7A32 HIS 21 HB2 -0.50 -0.05 -0.03 -0.04 3.26 2.65 1xf7A32 HIS 21 HB3 -0.98 0.15 0.10 -0.04 3.20 2.43 1xf7A32 HIS 21 HD2 -0.05 -0.02 -0.12 -0.04 6.97 6.73 1xf7A32 HIS 21 HE1 0.16 0.03 -0.07 -0.04 7.75 7.83 1xf7A32 THR 22 H -0.13 0.65 0.19 -0.55 8.28 8.44 1xf7A32 THR 22 HA -0.12 -0.07 0.39 -0.75 4.39 3.83 1xf7A32 THR 22 HB 0.00 -0.05 0.02 -0.04 4.32 4.26 1xf7A32 THR 22 HG23 0.05 0.04 0.03 -0.04 1.22 1.29 1xf7A32 ARG 23 H -0.16 0.43 -0.58 -0.55 8.46 7.60 1xf7A32 ARG 23 HA -0.09 -0.00 0.18 -0.75 4.34 3.67 1xf7A32 ARG 23 HB2 -0.12 0.28 -0.00 -0.04 1.90 2.02 1xf7A32 ARG 23 HB3 -0.08 -0.04 0.00 -0.04 1.80 1.64 1xf7A32 ARG 23 HG2 -0.06 -0.05 -0.03 -0.04 1.67 1.49 1xf7A32 ARG 23 HG3 -0.09 0.14 -0.07 -0.04 1.67 1.61 1xf7A32 ARG 23 HD2 -0.05 -0.10 -0.06 -0.04 3.22 2.97 1xf7A32 ARG 23 HD3 -0.07 0.15 0.11 -0.04 3.22 3.37 1xf7A32 THR 24 H -0.40 0.58 -0.53 -0.55 8.28 7.38 1xf7A32 THR 24 HA -0.15 0.11 0.52 -0.75 4.39 4.11 1xf7A32 THR 24 HB -0.21 -0.04 0.06 -0.04 4.32 4.09 1xf7A32 THR 24 HG23 -0.19 0.03 0.04 -0.04 1.22 1.07 1xf7A32 HIS 25 H -0.29 0.60 0.00 -0.55 8.41 8.17 1xf7A32 HIS 25 HA -0.03 0.14 0.70 -0.75 4.63 4.68 1xf7A32 HIS 25 HB2 -0.04 0.05 0.11 -0.04 3.26 3.34 1xf7A32 HIS 25 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.16 1xf7A32 HIS 25 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.89 1xf7A32 HIS 25 HE1 0.08 0.02 -0.10 -0.04 7.75 7.71 1xf7A32 THR 26 H -0.01 0.35 -0.03 -0.55 8.28 8.05 1xf7A32 THR 26 HA 0.01 0.15 0.70 -0.75 4.39 4.50 1xf7A32 THR 26 HB 0.02 -0.03 -0.04 -0.04 4.32 4.24 1xf7A32 THR 26 HG23 -0.02 0.03 -0.18 -0.04 1.22 1.01 1xf7A32 GLY 27 H -0.02 0.15 -0.75 -0.55 8.43 7.26 1xf7A32 GLY 27 HA2 -0.03 0.11 0.80 -0.51 4.01 4.38 1xf7A32 GLY 27 HA3 -0.04 0.18 0.43 -0.51 4.01 4.06 1xf7A32 GLU 28 H -0.01 0.12 -0.33 -0.55 8.60 7.83 1xf7A32 GLU 28 HA -0.01 0.17 0.67 -0.75 4.29 4.37 1xf7A32 GLU 28 HB2 -0.00 0.02 -0.05 -0.04 2.09 2.02 1xf7A32 GLU 28 HB3 0.00 -0.08 0.10 -0.04 1.99 1.97 1xf7A32 GLU 28 HG2 0.00 -0.06 -0.13 -0.04 2.34 2.11 1xf7A32 GLU 28 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1xf7A32 LYS 29 H -0.00 0.10 0.03 -0.55 8.42 8.00 1xf7A32 LYS 29 HA -0.01 0.25 0.64 -0.75 4.32 4.45 1xf7A32 LYS 29 HB2 -0.00 0.02 0.05 -0.04 1.87 1.89 1xf7A32 LYS 29 HB3 -0.00 0.05 -0.05 -0.04 1.79 1.74 1xf7A32 LYS 29 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 1xf7A32 LYS 29 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 1xf7A32 LYS 29 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1xf7A32 LYS 29 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 1xf7A32 LYS 29 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1xf7A32 LYS 29 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95