============================================================================= 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 -3.111 7.198 -4.603 -99.200 -91.000 PHE 12 1.000 -1.888 1.481 1.457 -99.200 -91.000 HIS 17 0.900 2.345 7.374 1.783 -99.200 -91.000 HIS 21 0.900 -0.040 -2.629 1.256 -99.200 -91.000 HIS 25 0.900 -0.233 -7.795 -0.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A31 LYS 1 HA -0.07 -0.04 0.19 -0.75 4.32 3.64 1xf7A31 LYS 1 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1xf7A31 LYS 1 HB3 0.08 -0.00 0.16 -0.04 1.79 1.98 1xf7A31 LYS 1 HG2 -0.10 0.03 -0.02 -0.04 1.46 1.34 1xf7A31 LYS 1 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 1xf7A31 LYS 1 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 1xf7A31 LYS 1 HD3 0.14 -0.03 0.05 -0.04 1.68 1.80 1xf7A31 LYS 1 HE2 0.09 -0.04 0.01 -0.04 2.99 3.02 1xf7A31 LYS 1 HE3 0.15 -0.02 -0.01 -0.04 2.99 3.07 1xf7A31 PRO 2 HA 0.13 0.19 0.49 -0.51 4.44 4.74 1xf7A31 PRO 2 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 1xf7A31 PRO 2 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 1xf7A31 PRO 2 HG2 -0.09 -0.03 -0.02 -0.04 2.03 1.86 1xf7A31 PRO 2 HG3 -0.04 -0.00 0.05 -0.04 2.03 2.00 1xf7A31 PRO 2 HD2 -0.10 0.01 0.16 -0.04 3.68 3.71 1xf7A31 PRO 2 HD3 -0.03 0.20 0.18 -0.04 3.65 3.95 1xf7A31 PHE 3 H 0.26 0.42 0.28 -0.55 8.34 8.74 1xf7A31 PHE 3 HA 0.06 0.18 0.78 -0.75 4.62 4.89 1xf7A31 PHE 3 HB2 0.20 -0.11 -0.08 -0.04 3.15 3.12 1xf7A31 PHE 3 HB3 0.15 -0.08 0.00 -0.04 3.06 3.10 1xf7A31 PHE 3 HD2 0.05 -0.02 -0.30 -0.04 7.28 6.97 1xf7A31 PHE 3 HE2 0.00 0.11 -0.04 -0.04 7.38 7.40 1xf7A31 PHE 3 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.16 1xf7A31 GLN 4 H 0.20 0.23 0.17 -0.55 8.47 8.52 1xf7A31 GLN 4 HA 0.13 0.20 0.83 -0.75 4.36 4.77 1xf7A31 GLN 4 HB2 0.04 0.05 -0.19 -0.04 2.15 2.00 1xf7A31 GLN 4 HB3 0.06 -0.01 -0.03 -0.04 2.02 2.00 1xf7A31 GLN 4 HG2 0.03 0.01 -0.11 -0.04 2.40 2.29 1xf7A31 GLN 4 HG3 0.06 0.13 -0.25 -0.04 2.39 2.29 1xf7A31 GLN 4 HE21 0.00 0.00 -0.07 -0.04 6.97 6.87 1xf7A31 GLN 4 HE22 -0.01 0.09 -0.13 -0.04 7.69 7.59 1xf7A31 CYS 5 H 0.15 0.40 0.27 -0.55 8.50 8.77 1xf7A31 CYS 5 HA 0.21 0.16 0.79 -0.75 4.58 4.98 1xf7A31 CYS 5 HB2 0.42 0.15 0.14 -0.04 2.97 3.65 1xf7A31 CYS 5 HB3 0.24 -0.33 0.35 -0.04 2.97 3.19 1xf7A31 LYS 6 H 0.12 0.22 0.12 -0.55 8.42 8.32 1xf7A31 LYS 6 HA 0.05 0.22 0.70 -0.75 4.32 4.52 1xf7A31 LYS 6 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1xf7A31 LYS 6 HB3 0.03 0.06 0.16 -0.04 1.79 2.00 1xf7A31 LYS 6 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.42 1xf7A31 LYS 6 HG3 0.05 0.03 -0.00 -0.04 1.46 1.49 1xf7A31 LYS 6 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 1xf7A31 LYS 6 HD3 0.05 0.04 -0.43 -0.04 1.68 1.30 1xf7A31 LYS 6 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1xf7A31 LYS 6 HE3 0.03 0.01 -0.10 -0.04 2.99 2.88 1xf7A31 THR 7 H 0.07 -0.20 -0.54 -0.55 8.28 7.06 1xf7A31 THR 7 HA -0.06 0.27 0.81 -0.75 4.39 4.65 1xf7A31 THR 7 HB -0.12 -0.10 0.04 -0.04 4.32 4.09 1xf7A31 THR 7 HG23 -0.27 0.04 0.02 -0.04 1.22 0.97 1xf7A31 CYS 8 H 0.06 -0.26 0.09 -0.55 8.50 7.84 1xf7A31 CYS 8 HA -0.04 0.29 0.87 -0.75 4.58 4.96 1xf7A31 CYS 8 HB2 0.10 0.08 -0.01 -0.04 2.97 3.10 1xf7A31 CYS 8 HB3 0.02 0.05 -0.06 -0.04 2.97 2.93 1xf7A31 GLN 9 H 0.09 -0.31 0.15 -0.55 8.47 7.85 1xf7A31 GLN 9 HA 0.04 0.23 0.42 -0.75 4.36 4.30 1xf7A31 GLN 9 HB2 0.01 0.27 0.43 -0.04 2.15 2.82 1xf7A31 GLN 9 HB3 0.00 -0.03 0.22 -0.04 2.02 2.17 1xf7A31 GLN 9 HG2 0.01 0.01 -0.06 -0.04 2.40 2.31 1xf7A31 GLN 9 HG3 0.02 0.02 -0.01 -0.04 2.39 2.38 1xf7A31 GLN 9 HE21 0.03 0.27 0.05 -0.04 6.97 7.28 1xf7A31 GLN 9 HE22 0.01 -0.02 -0.70 -0.04 7.69 6.94 1xf7A31 ARG 10 H 0.07 -0.08 0.27 -0.55 8.46 8.17 1xf7A31 ARG 10 HA -0.13 0.22 0.85 -0.75 4.34 4.52 1xf7A31 ARG 10 HB2 -0.01 0.03 -0.04 -0.04 1.90 1.84 1xf7A31 ARG 10 HB3 -0.12 -0.10 0.09 -0.04 1.80 1.63 1xf7A31 ARG 10 HG2 -0.80 0.16 -0.08 -0.04 1.67 0.91 1xf7A31 ARG 10 HG3 -0.24 0.03 0.09 -0.04 1.67 1.51 1xf7A31 ARG 10 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1xf7A31 ARG 10 HD3 -0.07 -0.05 -0.03 -0.04 3.22 3.03 1xf7A31 LYS 11 H -0.32 0.16 0.19 -0.55 8.42 7.90 1xf7A31 LYS 11 HA -0.10 0.21 1.01 -0.75 4.32 4.69 1xf7A31 LYS 11 HB2 -0.05 0.12 0.24 -0.04 1.87 2.13 1xf7A31 LYS 11 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.71 1xf7A31 LYS 11 HG2 -0.16 -0.04 0.11 -0.04 1.46 1.33 1xf7A31 LYS 11 HG3 -0.21 -0.02 -0.12 -0.04 1.46 1.07 1xf7A31 LYS 11 HD2 -0.05 0.01 0.01 -0.04 1.69 1.61 1xf7A31 LYS 11 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 1xf7A31 LYS 11 HE2 -0.02 0.04 0.04 -0.04 2.99 3.02 1xf7A31 LYS 11 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xf7A31 PHE 12 H 0.14 0.54 0.33 -0.55 8.34 8.79 1xf7A31 PHE 12 HA 0.06 0.17 0.70 -0.75 4.62 4.80 1xf7A31 PHE 12 HB2 0.11 0.05 -0.10 -0.04 3.15 3.17 1xf7A31 PHE 12 HB3 0.09 -0.21 0.03 -0.04 3.06 2.94 1xf7A31 PHE 12 HD2 0.03 -0.05 -0.18 -0.04 7.28 7.03 1xf7A31 PHE 12 HE2 -0.19 -0.03 -0.08 -0.04 7.38 7.04 1xf7A31 PHE 12 HZ -1.20 -0.04 -0.08 -0.04 7.32 5.96 1xf7A31 SER 13 H 0.33 0.00 0.17 -0.55 8.46 8.42 1xf7A31 SER 13 HA 0.19 0.25 0.78 -0.75 4.49 4.96 1xf7A31 SER 13 HB2 0.10 0.07 0.02 -0.04 3.95 4.10 1xf7A31 SER 13 HB3 0.13 0.03 0.02 -0.04 3.93 4.06 1xf7A31 ARG 14 H 0.01 -0.12 0.13 -0.55 8.46 7.93 1xf7A31 ARG 14 HA -0.25 0.37 0.80 -0.75 4.34 4.51 1xf7A31 ARG 14 HB2 -1.31 -0.04 0.00 -0.04 1.90 0.51 1xf7A31 ARG 14 HB3 -0.53 -0.22 0.17 -0.04 1.80 1.18 1xf7A31 ARG 14 HG2 -0.19 0.15 -0.05 -0.04 1.67 1.54 1xf7A31 ARG 14 HG3 -0.31 -0.02 -0.11 -0.04 1.67 1.19 1xf7A31 ARG 14 HD2 -0.71 0.01 -0.04 -0.04 3.22 2.44 1xf7A31 ARG 14 HD3 -0.34 -0.04 0.00 -0.04 3.22 2.81 1xf7A31 SER 15 H -0.57 0.20 0.19 -0.55 8.46 7.73 1xf7A31 SER 15 HA -1.08 0.20 0.75 -0.75 4.49 3.60 1xf7A31 SER 15 HB2 -0.18 0.04 0.07 -0.04 3.95 3.84 1xf7A31 SER 15 HB3 -0.40 0.15 0.06 -0.04 3.93 3.70 1xf7A31 ASP 16 H -0.32 0.13 0.09 -0.55 8.40 7.75 1xf7A31 ASP 16 HA -0.10 0.17 0.55 -0.75 4.63 4.49 1xf7A31 ASP 16 HB2 -0.03 0.09 0.14 -0.04 2.71 2.88 1xf7A31 ASP 16 HB3 -0.09 0.04 0.08 -0.04 2.70 2.69 1xf7A31 HIS 17 H -0.21 -0.13 -1.11 -0.55 8.41 6.43 1xf7A31 HIS 17 HA -0.18 0.26 0.66 -0.75 4.63 4.62 1xf7A31 HIS 17 HB2 -0.14 0.03 -0.12 -0.04 3.26 2.99 1xf7A31 HIS 17 HB3 -0.06 0.08 0.01 -0.04 3.20 3.18 1xf7A31 HIS 17 HD2 -0.08 0.18 -0.54 -0.04 6.97 6.48 1xf7A31 HIS 17 HE1 0.01 0.07 -0.02 -0.04 7.75 7.77 1xf7A31 LEU 18 H -0.26 -0.09 -0.28 -0.55 8.37 7.20 1xf7A31 LEU 18 HA -0.64 0.18 0.67 -0.75 4.35 3.80 1xf7A31 LEU 18 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 1xf7A31 LEU 18 HB3 -0.13 0.07 0.25 -0.04 1.64 1.79 1xf7A31 LEU 18 HG 0.06 -0.06 -0.24 -0.04 1.64 1.36 1xf7A31 LEU 18 HD13 0.28 -0.01 -0.30 -0.04 0.93 0.86 1xf7A31 LEU 18 HD23 0.27 0.02 0.04 -0.04 0.89 1.18 1xf7A31 LYS 19 H -0.12 0.61 0.23 -0.55 8.42 8.58 1xf7A31 LYS 19 HA -0.02 0.08 0.43 -0.75 4.32 4.05 1xf7A31 LYS 19 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 1xf7A31 LYS 19 HB3 -0.03 0.02 0.15 -0.04 1.79 1.89 1xf7A31 LYS 19 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 1xf7A31 LYS 19 HG3 -0.08 -0.08 0.06 -0.04 1.46 1.32 1xf7A31 LYS 19 HD2 -0.05 0.03 -0.54 -0.04 1.69 1.09 1xf7A31 LYS 19 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1xf7A31 LYS 19 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1xf7A31 LYS 19 HE3 -0.05 -0.04 -0.06 -0.04 2.99 2.79 1xf7A31 THR 20 H -0.13 -0.16 -1.19 -0.55 8.28 6.26 1xf7A31 THR 20 HA -0.07 0.20 0.61 -0.75 4.39 4.37 1xf7A31 THR 20 HB -0.10 -0.04 -0.32 -0.04 4.32 3.83 1xf7A31 THR 20 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.07 1xf7A31 HIS 21 H -0.17 -0.07 -0.49 -0.55 8.41 7.14 1xf7A31 HIS 21 HA -0.17 0.10 0.44 -0.75 4.63 4.25 1xf7A31 HIS 21 HB2 -0.61 0.10 0.15 -0.04 3.26 2.87 1xf7A31 HIS 21 HB3 -0.70 -0.02 0.31 -0.04 3.20 2.75 1xf7A31 HIS 21 HD2 0.12 -0.06 -0.07 -0.04 6.97 6.92 1xf7A31 HIS 21 HE1 0.14 0.03 -0.06 -0.04 7.75 7.82 1xf7A31 THR 22 H -0.03 0.60 0.04 -0.55 8.28 8.34 1xf7A31 THR 22 HA 0.00 -0.03 0.32 -0.75 4.39 3.93 1xf7A31 THR 22 HB 0.04 0.05 -0.10 -0.04 4.32 4.27 1xf7A31 THR 22 HG23 0.13 0.02 0.05 -0.04 1.22 1.37 1xf7A31 ARG 23 H -0.12 0.13 -0.79 -0.55 8.46 7.13 1xf7A31 ARG 23 HA -0.07 0.01 0.21 -0.75 4.34 3.74 1xf7A31 ARG 23 HB2 -0.11 0.27 -0.07 -0.04 1.90 1.94 1xf7A31 ARG 23 HB3 -0.07 -0.05 0.02 -0.04 1.80 1.66 1xf7A31 ARG 23 HG2 -0.08 -0.03 -0.19 -0.04 1.67 1.34 1xf7A31 ARG 23 HG3 -0.06 -0.01 0.05 -0.04 1.67 1.61 1xf7A31 ARG 23 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.12 1xf7A31 ARG 23 HD3 -0.04 -0.10 -0.07 -0.04 3.22 2.97 1xf7A31 THR 24 H -0.37 0.67 -0.54 -0.55 8.28 7.48 1xf7A31 THR 24 HA -0.15 0.02 0.47 -0.75 4.39 3.97 1xf7A31 THR 24 HB -0.28 0.05 0.10 -0.04 4.32 4.14 1xf7A31 THR 24 HG23 -0.87 0.02 -0.10 -0.04 1.22 0.22 1xf7A31 HIS 25 H -0.27 0.71 -0.07 -0.55 8.41 8.23 1xf7A31 HIS 25 HA -0.03 0.36 0.70 -0.75 4.63 4.91 1xf7A31 HIS 25 HB2 -0.02 0.01 0.09 -0.04 3.26 3.30 1xf7A31 HIS 25 HB3 -0.01 0.01 0.16 -0.04 3.20 3.32 1xf7A31 HIS 25 HD2 -0.01 -0.05 0.05 -0.04 6.97 6.92 1xf7A31 HIS 25 HE1 0.10 0.01 -0.08 -0.04 7.75 7.74 1xf7A31 THR 26 H -0.04 0.04 -0.79 -0.55 8.28 6.94 1xf7A31 THR 26 HA 0.01 0.18 0.78 -0.75 4.39 4.61 1xf7A31 THR 26 HB -0.03 0.04 0.06 -0.04 4.32 4.35 1xf7A31 THR 26 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1xf7A31 GLY 27 H -0.04 0.57 0.20 -0.55 8.43 8.61 1xf7A31 GLY 27 HA2 -0.02 0.20 0.77 -0.51 4.01 4.45 1xf7A31 GLY 27 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.82 1xf7A31 GLU 28 H -0.03 0.08 -0.21 -0.55 8.60 7.89 1xf7A31 GLU 28 HA -0.03 0.17 0.87 -0.75 4.29 4.56 1xf7A31 GLU 28 HB2 -0.07 -0.02 -0.04 -0.04 2.09 1.93 1xf7A31 GLU 28 HB3 -0.07 0.14 0.32 -0.04 1.99 2.34 1xf7A31 GLU 28 HG2 -0.03 0.00 -0.13 -0.04 2.34 2.15 1xf7A31 GLU 28 HG3 -0.03 0.01 0.05 -0.04 2.34 2.32 1xf7A31 LYS 29 H -0.03 0.62 0.20 -0.55 8.42 8.65 1xf7A31 LYS 29 HA 0.00 0.21 0.60 -0.75 4.32 4.38 1xf7A31 LYS 29 HB2 0.01 0.04 0.08 -0.04 1.87 1.97 1xf7A31 LYS 29 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 1xf7A31 LYS 29 HG2 -0.01 -0.08 -0.32 -0.04 1.46 1.00 1xf7A31 LYS 29 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 1xf7A31 LYS 29 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 1xf7A31 LYS 29 HD3 -0.00 0.24 -0.02 -0.04 1.68 1.85 1xf7A31 LYS 29 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1xf7A31 LYS 29 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86