============================================================================= 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 -3.643 7.278 -5.106 -99.200 -91.000 PHE 12 1.000 -1.977 1.216 1.336 -99.200 -91.000 HIS 17 0.900 1.957 7.629 1.778 -99.200 -91.000 HIS 21 0.900 -0.053 -2.712 1.246 -99.200 -91.000 HIS 25 0.900 -0.299 -7.794 -0.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A20 LYS 1 HA -0.05 -0.06 0.20 -0.75 4.32 3.65 1xf7A20 LYS 1 HB2 -0.36 -0.07 -0.05 -0.04 1.87 1.34 1xf7A20 LYS 1 HB3 -0.27 0.09 0.08 -0.04 1.79 1.65 1xf7A20 LYS 1 HG2 -0.11 -0.01 0.03 -0.04 1.46 1.33 1xf7A20 LYS 1 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.41 1xf7A20 LYS 1 HD2 0.02 -0.02 0.04 -0.04 1.69 1.70 1xf7A20 LYS 1 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1xf7A20 LYS 1 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1xf7A20 LYS 1 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1xf7A20 PRO 2 HA 0.07 0.21 0.87 -0.51 4.44 5.08 1xf7A20 PRO 2 HB2 -0.07 -0.03 -0.01 -0.04 2.28 2.13 1xf7A20 PRO 2 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 1xf7A20 PRO 2 HG2 -0.05 0.00 0.06 -0.04 2.03 2.01 1xf7A20 PRO 2 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1xf7A20 PRO 2 HD2 -0.15 0.07 0.20 -0.04 3.68 3.76 1xf7A20 PRO 2 HD3 -0.07 0.10 0.17 -0.04 3.65 3.80 1xf7A20 PHE 3 H 0.21 0.50 0.23 -0.55 8.34 8.74 1xf7A20 PHE 3 HA 0.06 0.19 0.70 -0.75 4.62 4.81 1xf7A20 PHE 3 HB2 0.15 -0.10 -0.18 -0.04 3.15 2.98 1xf7A20 PHE 3 HB3 0.11 -0.03 -0.03 -0.04 3.06 3.06 1xf7A20 PHE 3 HD2 0.04 0.01 -0.42 -0.04 7.28 6.87 1xf7A20 PHE 3 HE2 0.00 0.12 -0.08 -0.04 7.38 7.38 1xf7A20 PHE 3 HZ -0.00 0.01 -0.07 -0.04 7.32 7.22 1xf7A20 GLN 4 H 0.24 0.22 0.16 -0.55 8.47 8.55 1xf7A20 GLN 4 HA 0.19 0.26 0.98 -0.75 4.36 5.04 1xf7A20 GLN 4 HB2 0.05 0.04 -0.20 -0.04 2.15 2.00 1xf7A20 GLN 4 HB3 0.08 -0.02 -0.06 -0.04 2.02 1.98 1xf7A20 GLN 4 HG2 0.08 0.12 -0.12 -0.04 2.40 2.43 1xf7A20 GLN 4 HG3 0.05 0.06 -0.06 -0.04 2.39 2.40 1xf7A20 GLN 4 HE21 0.00 0.03 -0.17 -0.04 6.97 6.79 1xf7A20 GLN 4 HE22 0.00 0.01 -0.07 -0.04 7.69 7.60 1xf7A20 CYS 5 H 0.19 0.61 0.35 -0.55 8.50 9.10 1xf7A20 CYS 5 HA 0.18 0.17 0.78 -0.75 4.58 4.95 1xf7A20 CYS 5 HB2 0.38 0.12 0.06 -0.04 2.97 3.49 1xf7A20 CYS 5 HB3 0.26 -0.25 0.30 -0.04 2.97 3.23 1xf7A20 LYS 6 H 0.10 0.23 0.12 -0.55 8.42 8.31 1xf7A20 LYS 6 HA 0.04 0.21 0.67 -0.75 4.32 4.49 1xf7A20 LYS 6 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 1xf7A20 LYS 6 HB3 0.05 0.04 0.02 -0.04 1.79 1.85 1xf7A20 LYS 6 HG2 0.06 -0.07 0.09 -0.04 1.46 1.50 1xf7A20 LYS 6 HG3 0.03 0.03 -0.01 -0.04 1.46 1.47 1xf7A20 LYS 6 HD2 0.03 0.03 0.04 -0.04 1.69 1.74 1xf7A20 LYS 6 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1xf7A20 LYS 6 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1xf7A20 LYS 6 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1xf7A20 THR 7 H 0.05 -0.19 -0.62 -0.55 8.28 6.98 1xf7A20 THR 7 HA -0.08 0.27 0.79 -0.75 4.39 4.61 1xf7A20 THR 7 HB -0.27 -0.09 0.01 -0.04 4.32 3.93 1xf7A20 THR 7 HG23 -0.40 0.03 -0.03 -0.04 1.22 0.78 1xf7A20 CYS 8 H 0.05 -0.24 0.07 -0.55 8.50 7.83 1xf7A20 CYS 8 HA -0.01 0.29 0.83 -0.75 4.58 4.94 1xf7A20 CYS 8 HB2 0.13 0.09 -0.01 -0.04 2.97 3.14 1xf7A20 CYS 8 HB3 0.14 0.04 -0.09 -0.04 2.97 3.02 1xf7A20 GLN 9 H 0.09 -0.29 0.14 -0.55 8.47 7.86 1xf7A20 GLN 9 HA 0.05 0.22 0.45 -0.75 4.36 4.33 1xf7A20 GLN 9 HB2 0.02 0.26 0.29 -0.04 2.15 2.67 1xf7A20 GLN 9 HB3 0.01 -0.03 0.20 -0.04 2.02 2.16 1xf7A20 GLN 9 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 1xf7A20 GLN 9 HG3 0.02 0.02 -0.01 -0.04 2.39 2.39 1xf7A20 GLN 9 HE21 0.03 0.08 -0.11 -0.04 6.97 6.92 1xf7A20 GLN 9 HE22 -0.00 0.07 -0.76 -0.04 7.69 6.95 1xf7A20 ARG 10 H 0.09 -0.10 0.26 -0.55 8.46 8.16 1xf7A20 ARG 10 HA -0.09 0.24 0.80 -0.75 4.34 4.54 1xf7A20 ARG 10 HB2 0.03 0.05 -0.09 -0.04 1.90 1.84 1xf7A20 ARG 10 HB3 -0.03 -0.10 0.02 -0.04 1.80 1.64 1xf7A20 ARG 10 HG2 -0.64 0.13 0.02 -0.04 1.67 1.14 1xf7A20 ARG 10 HG3 -0.18 0.04 0.11 -0.04 1.67 1.59 1xf7A20 ARG 10 HD2 0.06 0.01 -0.03 -0.04 3.22 3.22 1xf7A20 ARG 10 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.07 1xf7A20 LYS 11 H -0.36 0.18 0.19 -0.55 8.42 7.88 1xf7A20 LYS 11 HA -0.09 0.21 1.16 -0.75 4.32 4.85 1xf7A20 LYS 11 HB2 -0.16 -0.04 0.09 -0.04 1.87 1.72 1xf7A20 LYS 11 HB3 -0.07 0.11 0.19 -0.04 1.79 1.98 1xf7A20 LYS 11 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.33 1xf7A20 LYS 11 HG3 -0.07 -0.07 -0.26 -0.04 1.46 1.02 1xf7A20 LYS 11 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.59 1xf7A20 LYS 11 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.52 1xf7A20 LYS 11 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.89 1xf7A20 LYS 11 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1xf7A20 PHE 12 H 0.13 0.67 0.34 -0.55 8.34 8.93 1xf7A20 PHE 12 HA 0.07 0.18 0.72 -0.75 4.62 4.84 1xf7A20 PHE 12 HB2 0.13 0.06 -0.03 -0.04 3.15 3.27 1xf7A20 PHE 12 HB3 0.14 -0.21 0.14 -0.04 3.06 3.10 1xf7A20 PHE 12 HD2 0.02 -0.00 -0.23 -0.04 7.28 7.03 1xf7A20 PHE 12 HE2 -0.19 -0.01 -0.17 -0.04 7.38 6.98 1xf7A20 PHE 12 HZ -1.42 0.00 -0.13 -0.04 7.32 5.73 1xf7A20 SER 13 H 0.40 0.01 0.24 -0.55 8.46 8.56 1xf7A20 SER 13 HA 0.19 0.27 0.92 -0.75 4.49 5.11 1xf7A20 SER 13 HB2 0.13 0.09 0.08 -0.04 3.95 4.20 1xf7A20 SER 13 HB3 0.15 0.02 0.04 -0.04 3.93 4.09 1xf7A20 ARG 14 H 0.12 -0.15 0.22 -0.55 8.46 8.10 1xf7A20 ARG 14 HA -0.11 0.45 0.88 -0.75 4.34 4.81 1xf7A20 ARG 14 HB2 -0.78 -0.28 0.13 -0.04 1.90 0.93 1xf7A20 ARG 14 HB3 -0.37 0.04 0.17 -0.04 1.80 1.61 1xf7A20 ARG 14 HG2 -0.18 0.27 -0.16 -0.04 1.67 1.56 1xf7A20 ARG 14 HG3 -0.58 -0.11 -0.15 -0.04 1.67 0.79 1xf7A20 ARG 14 HD2 -0.24 0.06 -0.02 -0.04 3.22 2.98 1xf7A20 ARG 14 HD3 -0.74 -0.08 -0.00 -0.04 3.22 2.36 1xf7A20 SER 15 H -0.59 0.32 0.14 -0.55 8.46 7.78 1xf7A20 SER 15 HA -0.83 0.15 0.65 -0.75 4.49 3.70 1xf7A20 SER 15 HB2 -0.41 0.05 0.15 -0.04 3.95 3.69 1xf7A20 SER 15 HB3 -1.37 0.11 0.04 -0.04 3.93 2.66 1xf7A20 ASP 16 H -0.31 -0.15 -0.41 -0.55 8.40 6.98 1xf7A20 ASP 16 HA -0.12 0.25 0.71 -0.75 4.63 4.72 1xf7A20 ASP 16 HB2 -0.05 0.09 -0.03 -0.04 2.71 2.68 1xf7A20 ASP 16 HB3 -0.11 0.10 -0.05 -0.04 2.70 2.61 1xf7A20 HIS 17 H -0.15 -0.15 -0.10 -0.55 8.41 7.46 1xf7A20 HIS 17 HA -0.07 0.21 0.48 -0.75 4.63 4.50 1xf7A20 HIS 17 HB2 0.02 -0.09 0.23 -0.04 3.26 3.38 1xf7A20 HIS 17 HB3 0.09 0.11 0.06 -0.04 3.20 3.41 1xf7A20 HIS 17 HD2 -0.02 0.03 -0.08 -0.04 6.97 6.86 1xf7A20 HIS 17 HE1 0.04 0.09 0.01 -0.04 7.75 7.85 1xf7A20 LEU 18 H -0.14 0.22 -0.12 -0.55 8.37 7.79 1xf7A20 LEU 18 HA -1.02 0.08 0.28 -0.75 4.35 2.93 1xf7A20 LEU 18 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.60 1xf7A20 LEU 18 HB3 -0.18 -0.02 -0.04 -0.04 1.64 1.37 1xf7A20 LEU 18 HG -0.06 -0.02 -0.30 -0.04 1.64 1.22 1xf7A20 LEU 18 HD13 0.02 -0.04 -0.26 -0.04 0.93 0.61 1xf7A20 LEU 18 HD23 0.12 0.01 -0.03 -0.04 0.89 0.95 1xf7A20 LYS 19 H -0.15 0.01 -0.74 -0.55 8.42 6.98 1xf7A20 LYS 19 HA -0.07 0.04 0.30 -0.75 4.32 3.83 1xf7A20 LYS 19 HB2 -0.10 0.18 0.09 -0.04 1.87 2.00 1xf7A20 LYS 19 HB3 -0.07 0.07 0.00 -0.04 1.79 1.74 1xf7A20 LYS 19 HG2 -0.05 0.01 0.10 -0.04 1.46 1.49 1xf7A20 LYS 19 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.41 1xf7A20 LYS 19 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.61 1xf7A20 LYS 19 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 1xf7A20 LYS 19 HE2 -0.08 -0.02 0.11 -0.04 2.99 2.96 1xf7A20 LYS 19 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 1xf7A20 THR 20 H -0.11 0.17 -0.92 -0.55 8.28 6.87 1xf7A20 THR 20 HA -0.06 0.15 0.72 -0.75 4.39 4.45 1xf7A20 THR 20 HB -0.04 0.07 0.16 -0.04 4.32 4.46 1xf7A20 THR 20 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.09 1xf7A20 HIS 21 H -0.13 0.38 0.01 -0.55 8.41 8.13 1xf7A20 HIS 21 HA -0.12 0.07 0.34 -0.75 4.63 4.16 1xf7A20 HIS 21 HB2 -0.51 0.01 0.05 -0.04 3.26 2.77 1xf7A20 HIS 21 HB3 -0.67 0.04 0.23 -0.04 3.20 2.76 1xf7A20 HIS 21 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.78 1xf7A20 HIS 21 HE1 0.16 0.05 -0.09 -0.04 7.75 7.82 1xf7A20 THR 22 H -0.09 0.62 -0.04 -0.55 8.28 8.22 1xf7A20 THR 22 HA -0.09 -0.06 0.30 -0.75 4.39 3.79 1xf7A20 THR 22 HB 0.01 -0.01 -0.04 -0.04 4.32 4.24 1xf7A20 THR 22 HG23 0.08 0.01 -0.00 -0.04 1.22 1.27 1xf7A20 ARG 23 H -0.16 0.31 -1.14 -0.55 8.46 6.92 1xf7A20 ARG 23 HA -0.08 0.00 0.37 -0.75 4.34 3.88 1xf7A20 ARG 23 HB2 -0.09 0.25 0.11 -0.04 1.90 2.13 1xf7A20 ARG 23 HB3 -0.06 -0.04 0.17 -0.04 1.80 1.83 1xf7A20 ARG 23 HG2 -0.05 -0.05 -0.06 -0.04 1.67 1.47 1xf7A20 ARG 23 HG3 -0.07 0.02 -0.12 -0.04 1.67 1.46 1xf7A20 ARG 23 HD2 -0.05 0.01 0.10 -0.04 3.22 3.24 1xf7A20 ARG 23 HD3 -0.04 -0.05 0.04 -0.04 3.22 3.13 1xf7A20 THR 24 H -0.33 0.04 -1.01 -0.55 8.28 6.44 1xf7A20 THR 24 HA -0.16 0.18 0.72 -0.75 4.39 4.37 1xf7A20 THR 24 HB -0.32 0.09 -0.02 -0.04 4.32 4.03 1xf7A20 THR 24 HG23 -1.00 -0.05 -0.21 -0.04 1.22 -0.08 1xf7A20 HIS 25 H -0.19 0.17 0.07 -0.55 8.41 7.91 1xf7A20 HIS 25 HA -0.03 0.21 0.81 -0.75 4.63 4.88 1xf7A20 HIS 25 HB2 -0.04 0.01 0.18 -0.04 3.26 3.38 1xf7A20 HIS 25 HB3 -0.01 0.03 0.01 -0.04 3.20 3.18 1xf7A20 HIS 25 HD2 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1xf7A20 HIS 25 HE1 0.08 0.04 -0.12 -0.04 7.75 7.71 1xf7A20 THR 26 H 0.05 0.33 0.14 -0.55 8.28 8.24 1xf7A20 THR 26 HA 0.02 0.19 0.79 -0.75 4.39 4.64 1xf7A20 THR 26 HB 0.02 0.02 0.15 -0.04 4.32 4.47 1xf7A20 THR 26 HG23 0.01 -0.00 0.09 -0.04 1.22 1.28 1xf7A20 GLY 27 H -0.01 0.26 -0.61 -0.55 8.43 7.52 1xf7A20 GLY 27 HA2 -0.02 0.15 0.69 -0.51 4.01 4.31 1xf7A20 GLY 27 HA3 -0.04 0.14 0.22 -0.51 4.01 3.82 1xf7A20 GLU 28 H -0.01 0.04 -0.31 -0.55 8.60 7.77 1xf7A20 GLU 28 HA -0.01 0.25 0.82 -0.75 4.29 4.59 1xf7A20 GLU 28 HB2 -0.00 0.05 -0.14 -0.04 2.09 1.95 1xf7A20 GLU 28 HB3 -0.00 -0.11 0.05 -0.04 1.99 1.89 1xf7A20 GLU 28 HG2 -0.00 0.08 -0.27 -0.04 2.34 2.10 1xf7A20 GLU 28 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.30 1xf7A20 LYS 29 H -0.00 0.01 -0.01 -0.55 8.42 7.86 1xf7A20 LYS 29 HA -0.00 0.05 0.14 -0.75 4.32 3.75 1xf7A20 LYS 29 HB2 -0.01 0.05 -0.14 -0.04 1.87 1.73 1xf7A20 LYS 29 HB3 -0.00 0.04 0.03 -0.04 1.79 1.81 1xf7A20 LYS 29 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 1xf7A20 LYS 29 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1xf7A20 LYS 29 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1xf7A20 LYS 29 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1xf7A20 LYS 29 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1xf7A20 LYS 29 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91