============================================================================= 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 -3.065 7.070 -4.724 -99.200 -91.000 PHE 12 1.000 -1.903 1.379 1.375 -99.200 -91.000 HIS 17 0.900 2.041 7.451 1.996 -99.200 -91.000 HIS 21 0.900 -0.138 -2.722 1.470 -99.200 -91.000 HIS 25 0.900 -0.156 -7.426 -0.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A1 LYS 1 HA -0.11 -0.04 0.18 -0.75 4.32 3.59 1xf7A1 LYS 1 HB2 0.11 0.08 0.20 -0.04 1.87 2.22 1xf7A1 LYS 1 HB3 0.06 -0.08 0.10 -0.04 1.79 1.84 1xf7A1 LYS 1 HG2 0.02 -0.00 0.07 -0.04 1.46 1.50 1xf7A1 LYS 1 HG3 0.05 -0.05 0.07 -0.04 1.46 1.48 1xf7A1 LYS 1 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 1xf7A1 LYS 1 HD3 -0.03 0.03 0.06 -0.04 1.68 1.70 1xf7A1 LYS 1 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 1xf7A1 LYS 1 HE3 -0.01 0.00 0.02 -0.04 2.99 2.97 1xf7A1 PRO 2 HA 0.06 0.18 0.57 -0.51 4.44 4.74 1xf7A1 PRO 2 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.22 1xf7A1 PRO 2 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 1xf7A1 PRO 2 HG2 -0.12 -0.02 0.08 -0.04 2.03 1.92 1xf7A1 PRO 2 HG3 -0.06 0.00 0.07 -0.04 2.03 2.01 1xf7A1 PRO 2 HD2 -0.14 0.02 0.17 -0.04 3.68 3.69 1xf7A1 PRO 2 HD3 -0.06 0.20 0.18 -0.04 3.65 3.93 1xf7A1 PHE 3 H 0.22 0.53 0.32 -0.55 8.34 8.87 1xf7A1 PHE 3 HA 0.07 0.17 0.77 -0.75 4.62 4.87 1xf7A1 PHE 3 HB2 0.21 -0.13 -0.10 -0.04 3.15 3.08 1xf7A1 PHE 3 HB3 0.15 -0.02 -0.03 -0.04 3.06 3.12 1xf7A1 PHE 3 HD2 0.07 -0.01 -0.37 -0.04 7.28 6.92 1xf7A1 PHE 3 HE2 0.01 0.12 -0.09 -0.04 7.38 7.39 1xf7A1 PHE 3 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 1xf7A1 GLN 4 H 0.24 0.23 0.17 -0.55 8.47 8.56 1xf7A1 GLN 4 HA 0.12 0.24 0.93 -0.75 4.36 4.90 1xf7A1 GLN 4 HB2 0.05 0.03 -0.17 -0.04 2.15 2.02 1xf7A1 GLN 4 HB3 0.08 -0.02 -0.02 -0.04 2.02 2.02 1xf7A1 GLN 4 HG2 0.03 0.01 -0.09 -0.04 2.40 2.31 1xf7A1 GLN 4 HG3 0.07 0.11 -0.12 -0.04 2.39 2.40 1xf7A1 GLN 4 HE21 -0.03 -0.01 -0.16 -0.04 6.97 6.73 1xf7A1 GLN 4 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54 1xf7A1 CYS 5 H 0.16 0.54 0.36 -0.55 8.50 9.01 1xf7A1 CYS 5 HA 0.21 0.14 0.76 -0.75 4.58 4.94 1xf7A1 CYS 5 HB2 0.46 0.16 0.12 -0.04 2.97 3.67 1xf7A1 CYS 5 HB3 0.25 -0.37 0.36 -0.04 2.97 3.17 1xf7A1 LYS 6 H 0.11 0.22 0.14 -0.55 8.42 8.34 1xf7A1 LYS 6 HA 0.05 0.21 0.66 -0.75 4.32 4.49 1xf7A1 LYS 6 HB2 0.06 0.02 0.05 -0.04 1.87 1.97 1xf7A1 LYS 6 HB3 0.04 0.02 0.14 -0.04 1.79 1.95 1xf7A1 LYS 6 HG2 0.03 0.01 0.06 -0.04 1.46 1.51 1xf7A1 LYS 6 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 1xf7A1 LYS 6 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 1xf7A1 LYS 6 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1xf7A1 LYS 6 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1xf7A1 LYS 6 HE3 0.03 0.03 -0.05 -0.04 2.99 2.97 1xf7A1 THR 7 H 0.06 -0.18 -0.60 -0.55 8.28 7.02 1xf7A1 THR 7 HA -0.08 0.26 0.81 -0.75 4.39 4.63 1xf7A1 THR 7 HB -0.20 -0.07 0.05 -0.04 4.32 4.06 1xf7A1 THR 7 HG23 -0.35 0.03 0.01 -0.04 1.22 0.87 1xf7A1 CYS 8 H 0.06 -0.26 0.06 -0.55 8.50 7.81 1xf7A1 CYS 8 HA -0.02 0.28 0.88 -0.75 4.58 4.96 1xf7A1 CYS 8 HB2 0.12 0.08 -0.03 -0.04 2.97 3.09 1xf7A1 CYS 8 HB3 0.06 0.05 -0.09 -0.04 2.97 2.95 1xf7A1 GLN 9 H 0.11 -0.27 0.18 -0.55 8.47 7.94 1xf7A1 GLN 9 HA 0.05 0.18 0.44 -0.75 4.36 4.28 1xf7A1 GLN 9 HB2 0.02 0.17 0.52 -0.04 2.15 2.81 1xf7A1 GLN 9 HB3 0.01 -0.04 0.20 -0.04 2.02 2.15 1xf7A1 GLN 9 HG2 0.02 0.04 -0.51 -0.04 2.40 1.90 1xf7A1 GLN 9 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.33 1xf7A1 GLN 9 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.89 1xf7A1 GLN 9 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1xf7A1 ARG 10 H 0.08 -0.04 0.34 -0.55 8.46 8.28 1xf7A1 ARG 10 HA -0.12 0.23 0.84 -0.75 4.34 4.54 1xf7A1 ARG 10 HB2 0.03 -0.00 -0.07 -0.04 1.90 1.81 1xf7A1 ARG 10 HB3 -0.12 -0.06 0.04 -0.04 1.80 1.61 1xf7A1 ARG 10 HG2 -0.57 0.10 0.02 -0.04 1.67 1.18 1xf7A1 ARG 10 HG3 -0.19 0.03 0.11 -0.04 1.67 1.59 1xf7A1 ARG 10 HD2 0.06 0.01 -0.04 -0.04 3.22 3.21 1xf7A1 ARG 10 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.08 1xf7A1 LYS 11 H -0.39 0.17 0.19 -0.55 8.42 7.83 1xf7A1 LYS 11 HA -0.14 0.23 1.09 -0.75 4.32 4.75 1xf7A1 LYS 11 HB2 -0.08 0.13 0.22 -0.04 1.87 2.11 1xf7A1 LYS 11 HB3 -0.10 -0.03 0.04 -0.04 1.79 1.66 1xf7A1 LYS 11 HG2 -0.19 -0.06 0.09 -0.04 1.46 1.26 1xf7A1 LYS 11 HG3 -0.23 -0.02 -0.19 -0.04 1.46 0.99 1xf7A1 LYS 11 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.59 1xf7A1 LYS 11 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.53 1xf7A1 LYS 11 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.80 1xf7A1 LYS 11 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 1xf7A1 PHE 12 H 0.10 0.60 0.33 -0.55 8.34 8.81 1xf7A1 PHE 12 HA 0.07 0.17 0.70 -0.75 4.62 4.80 1xf7A1 PHE 12 HB2 0.13 0.03 -0.04 -0.04 3.15 3.23 1xf7A1 PHE 12 HB3 0.12 -0.20 0.12 -0.04 3.06 3.06 1xf7A1 PHE 12 HD2 0.01 -0.04 -0.21 -0.04 7.28 7.00 1xf7A1 PHE 12 HE2 -0.19 -0.03 -0.14 -0.04 7.38 6.98 1xf7A1 PHE 12 HZ -1.33 -0.01 -0.12 -0.04 7.32 5.82 1xf7A1 SER 13 H 0.41 0.02 0.21 -0.55 8.46 8.55 1xf7A1 SER 13 HA 0.23 0.26 0.78 -0.75 4.49 5.01 1xf7A1 SER 13 HB2 0.14 0.07 0.04 -0.04 3.95 4.16 1xf7A1 SER 13 HB3 0.15 0.03 0.01 -0.04 3.93 4.08 1xf7A1 ARG 14 H 0.18 -0.12 0.20 -0.55 8.46 8.17 1xf7A1 ARG 14 HA 0.01 0.38 0.89 -0.75 4.34 4.86 1xf7A1 ARG 14 HB2 -0.82 -0.11 0.09 -0.04 1.90 1.02 1xf7A1 ARG 14 HB3 -0.35 -0.12 0.17 -0.04 1.80 1.45 1xf7A1 ARG 14 HG2 -0.13 0.14 0.01 -0.04 1.67 1.65 1xf7A1 ARG 14 HG3 -0.18 -0.02 -0.34 -0.04 1.67 1.09 1xf7A1 ARG 14 HD2 -1.06 -0.02 -0.01 -0.04 3.22 2.09 1xf7A1 ARG 14 HD3 -0.38 -0.02 0.01 -0.04 3.22 2.78 1xf7A1 SER 15 H -0.50 0.26 0.18 -0.55 8.46 7.85 1xf7A1 SER 15 HA -1.31 0.15 0.52 -0.75 4.49 3.10 1xf7A1 SER 15 HB2 -0.20 0.05 0.05 -0.04 3.95 3.82 1xf7A1 SER 15 HB3 -0.27 0.11 0.09 -0.04 3.93 3.82 1xf7A1 ASP 16 H -0.29 0.07 0.00 -0.55 8.40 7.63 1xf7A1 ASP 16 HA -0.12 0.14 0.43 -0.75 4.63 4.32 1xf7A1 ASP 16 HB2 -0.06 0.08 0.01 -0.04 2.71 2.70 1xf7A1 ASP 16 HB3 -0.10 0.06 0.08 -0.04 2.70 2.70 1xf7A1 HIS 17 H -0.22 -0.07 -0.50 -0.55 8.41 7.07 1xf7A1 HIS 17 HA -0.13 0.14 0.38 -0.75 4.63 4.27 1xf7A1 HIS 17 HB2 -0.06 -0.04 0.19 -0.04 3.26 3.32 1xf7A1 HIS 17 HB3 0.03 0.08 0.02 -0.04 3.20 3.29 1xf7A1 HIS 17 HD2 -0.04 0.02 -0.11 -0.04 6.97 6.79 1xf7A1 HIS 17 HE1 0.04 0.07 0.00 -0.04 7.75 7.82 1xf7A1 LEU 18 H -0.22 0.44 -0.12 -0.55 8.37 7.93 1xf7A1 LEU 18 HA -1.01 0.01 0.22 -0.75 4.35 2.81 1xf7A1 LEU 18 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 1xf7A1 LEU 18 HB3 -0.26 0.09 0.14 -0.04 1.64 1.58 1xf7A1 LEU 18 HG -0.01 -0.02 -0.31 -0.04 1.64 1.26 1xf7A1 LEU 18 HD13 0.25 -0.04 -0.28 -0.04 0.93 0.83 1xf7A1 LEU 18 HD23 0.17 -0.00 0.01 -0.04 0.89 1.03 1xf7A1 LYS 19 H -0.19 0.51 -0.30 -0.55 8.42 7.88 1xf7A1 LYS 19 HA -0.07 -0.03 0.36 -0.75 4.32 3.82 1xf7A1 LYS 19 HB2 -0.10 0.09 0.13 -0.04 1.87 1.95 1xf7A1 LYS 19 HB3 -0.10 0.04 0.16 -0.04 1.79 1.85 1xf7A1 LYS 19 HG2 -0.06 0.03 -0.16 -0.04 1.46 1.23 1xf7A1 LYS 19 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 1xf7A1 LYS 19 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 1xf7A1 LYS 19 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 1xf7A1 LYS 19 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.90 1xf7A1 LYS 19 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1xf7A1 THR 20 H -0.11 0.49 -0.04 -0.55 8.28 8.07 1xf7A1 THR 20 HA -0.08 -0.01 0.33 -0.75 4.39 3.88 1xf7A1 THR 20 HB -0.09 0.06 0.14 -0.04 4.32 4.40 1xf7A1 THR 20 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 1xf7A1 HIS 21 H -0.20 0.46 -0.47 -0.55 8.41 7.66 1xf7A1 HIS 21 HA -0.16 0.05 0.41 -0.75 4.63 4.17 1xf7A1 HIS 21 HB2 -0.43 -0.04 -0.01 -0.04 3.26 2.74 1xf7A1 HIS 21 HB3 -0.86 0.14 0.11 -0.04 3.20 2.54 1xf7A1 HIS 21 HD2 0.07 -0.05 -0.07 -0.04 6.97 6.87 1xf7A1 HIS 21 HE1 0.13 0.03 -0.08 -0.04 7.75 7.78 1xf7A1 THR 22 H -0.09 0.71 0.15 -0.55 8.28 8.51 1xf7A1 THR 22 HA -0.06 -0.06 0.41 -0.75 4.39 3.93 1xf7A1 THR 22 HB 0.00 0.08 0.10 -0.04 4.32 4.46 1xf7A1 THR 22 HG23 0.15 -0.05 0.03 -0.04 1.22 1.31 1xf7A1 ARG 23 H -0.12 0.64 -0.30 -0.55 8.46 8.12 1xf7A1 ARG 23 HA -0.05 -0.14 0.49 -0.75 4.34 3.89 1xf7A1 ARG 23 HB2 -0.05 -0.03 0.20 -0.04 1.90 1.98 1xf7A1 ARG 23 HB3 -0.05 -0.05 0.07 -0.04 1.80 1.72 1xf7A1 ARG 23 HG2 -0.09 0.11 -0.03 -0.04 1.67 1.61 1xf7A1 ARG 23 HG3 -0.10 0.15 -0.13 -0.04 1.67 1.55 1xf7A1 ARG 23 HD2 -0.05 -0.08 -0.03 -0.04 3.22 3.02 1xf7A1 ARG 23 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 1xf7A1 THR 24 H -0.32 0.33 -0.88 -0.55 8.28 6.85 1xf7A1 THR 24 HA -0.13 0.17 0.74 -0.75 4.39 4.42 1xf7A1 THR 24 HB -0.25 0.09 0.05 -0.04 4.32 4.17 1xf7A1 THR 24 HG23 -0.54 -0.03 -0.09 -0.04 1.22 0.51 1xf7A1 HIS 25 H -0.15 0.28 0.16 -0.55 8.41 8.16 1xf7A1 HIS 25 HA -0.04 0.16 0.67 -0.75 4.63 4.67 1xf7A1 HIS 25 HB2 -0.04 0.01 0.25 -0.04 3.26 3.44 1xf7A1 HIS 25 HB3 -0.02 0.01 0.02 -0.04 3.20 3.18 1xf7A1 HIS 25 HD2 -0.01 0.07 -0.02 -0.04 6.97 6.96 1xf7A1 HIS 25 HE1 0.35 -0.15 -0.05 -0.04 7.75 7.86 1xf7A1 THR 26 H 0.05 -0.05 0.11 -0.55 8.28 7.84 1xf7A1 THR 26 HA 0.02 0.26 0.78 -0.75 4.39 4.70 1xf7A1 THR 26 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 1xf7A1 THR 26 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1xf7A1 GLY 27 H -0.01 -0.17 -0.01 -0.55 8.43 7.68 1xf7A1 GLY 27 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 1xf7A1 GLY 27 HA3 -0.03 0.20 0.28 -0.51 4.01 3.95 1xf7A1 GLU 28 H -0.01 -0.11 -0.63 -0.55 8.60 7.31 1xf7A1 GLU 28 HA -0.00 0.08 0.30 -0.75 4.29 3.90 1xf7A1 GLU 28 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.98 1xf7A1 GLU 28 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 1xf7A1 GLU 28 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.30 1xf7A1 GLU 28 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 1xf7A1 LYS 29 H -0.01 -0.01 -0.32 -0.55 8.42 7.53 1xf7A1 LYS 29 HA -0.01 0.23 0.66 -0.75 4.32 4.45 1xf7A1 LYS 29 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 1xf7A1 LYS 29 HB3 -0.01 0.01 -0.10 -0.04 1.79 1.65 1xf7A1 LYS 29 HG2 -0.01 -0.08 -0.01 -0.04 1.46 1.31 1xf7A1 LYS 29 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 1xf7A1 LYS 29 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1xf7A1 LYS 29 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1xf7A1 LYS 29 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 1xf7A1 LYS 29 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93