============================================================================= 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 -3.276 7.285 -4.598 -99.200 -91.000 PHE 12 1.000 -1.863 1.270 1.338 -99.200 -91.000 HIS 17 0.900 2.594 7.855 1.333 -99.200 -91.000 HIS 21 0.900 -0.124 -2.746 1.336 -99.200 -91.000 HIS 25 0.900 -0.218 -7.666 -0.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A35 LYS 1 HA -0.00 -0.07 0.21 -0.75 4.32 3.70 1xf7A35 LYS 1 HB2 -0.07 -0.08 0.00 -0.04 1.87 1.68 1xf7A35 LYS 1 HB3 -0.15 0.12 0.09 -0.04 1.79 1.80 1xf7A35 LYS 1 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 1xf7A35 LYS 1 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.42 1xf7A35 LYS 1 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.56 1xf7A35 LYS 1 HD3 -0.12 0.03 0.03 -0.04 1.68 1.58 1xf7A35 LYS 1 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1xf7A35 LYS 1 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1xf7A35 PRO 2 HA 0.18 0.29 0.99 -0.51 4.44 5.39 1xf7A35 PRO 2 HB2 0.03 0.01 0.13 -0.04 2.28 2.40 1xf7A35 PRO 2 HB3 0.03 -0.00 0.13 -0.04 2.02 2.14 1xf7A35 PRO 2 HG2 -0.05 -0.00 -0.03 -0.04 2.03 1.91 1xf7A35 PRO 2 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 1xf7A35 PRO 2 HD2 -0.08 0.06 0.21 -0.04 3.68 3.82 1xf7A35 PRO 2 HD3 -0.02 0.10 0.13 -0.04 3.65 3.82 1xf7A35 PHE 3 H 0.29 0.43 0.22 -0.55 8.34 8.73 1xf7A35 PHE 3 HA 0.06 0.19 0.71 -0.75 4.62 4.83 1xf7A35 PHE 3 HB2 0.20 -0.13 -0.17 -0.04 3.15 3.01 1xf7A35 PHE 3 HB3 0.13 -0.01 -0.01 -0.04 3.06 3.13 1xf7A35 PHE 3 HD2 0.05 0.02 -0.50 -0.04 7.28 6.81 1xf7A35 PHE 3 HE2 0.01 0.14 -0.09 -0.04 7.38 7.40 1xf7A35 PHE 3 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.21 1xf7A35 GLN 4 H 0.22 0.20 0.16 -0.55 8.47 8.50 1xf7A35 GLN 4 HA 0.16 0.27 0.95 -0.75 4.36 4.98 1xf7A35 GLN 4 HB2 0.05 0.03 -0.19 -0.04 2.15 2.00 1xf7A35 GLN 4 HB3 0.07 -0.02 -0.01 -0.04 2.02 2.02 1xf7A35 GLN 4 HG2 0.04 0.00 -0.09 -0.04 2.40 2.31 1xf7A35 GLN 4 HG3 0.08 0.10 -0.13 -0.04 2.39 2.39 1xf7A35 GLN 4 HE21 -0.01 0.01 -0.17 -0.04 6.97 6.76 1xf7A35 GLN 4 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 1xf7A35 CYS 5 H 0.18 0.49 0.34 -0.55 8.50 8.96 1xf7A35 CYS 5 HA 0.20 0.17 0.82 -0.75 4.58 5.01 1xf7A35 CYS 5 HB2 0.46 0.15 0.07 -0.04 2.97 3.61 1xf7A35 CYS 5 HB3 0.27 -0.38 0.33 -0.04 2.97 3.15 1xf7A35 LYS 6 H 0.11 0.24 0.12 -0.55 8.42 8.34 1xf7A35 LYS 6 HA 0.05 0.21 0.70 -0.75 4.32 4.52 1xf7A35 LYS 6 HB2 0.05 0.01 0.14 -0.04 1.87 2.03 1xf7A35 LYS 6 HB3 0.03 0.05 0.20 -0.04 1.79 2.03 1xf7A35 LYS 6 HG2 0.04 0.05 -0.06 -0.04 1.46 1.45 1xf7A35 LYS 6 HG3 0.06 -0.02 -0.20 -0.04 1.46 1.27 1xf7A35 LYS 6 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1xf7A35 LYS 6 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1xf7A35 LYS 6 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1xf7A35 LYS 6 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 1xf7A35 THR 7 H 0.07 -0.18 -0.46 -0.55 8.28 7.16 1xf7A35 THR 7 HA -0.08 0.22 0.80 -0.75 4.39 4.58 1xf7A35 THR 7 HB -0.16 -0.08 0.03 -0.04 4.32 4.07 1xf7A35 THR 7 HG23 -0.37 0.01 0.02 -0.04 1.22 0.83 1xf7A35 CYS 8 H 0.07 -0.27 0.07 -0.55 8.50 7.82 1xf7A35 CYS 8 HA -0.02 0.28 0.89 -0.75 4.58 4.98 1xf7A35 CYS 8 HB2 0.12 0.09 -0.04 -0.04 2.97 3.10 1xf7A35 CYS 8 HB3 0.09 0.05 -0.10 -0.04 2.97 2.97 1xf7A35 GLN 9 H 0.12 -0.29 0.18 -0.55 8.47 7.93 1xf7A35 GLN 9 HA 0.06 0.24 0.45 -0.75 4.36 4.36 1xf7A35 GLN 9 HB2 0.02 0.16 0.51 -0.04 2.15 2.80 1xf7A35 GLN 9 HB3 0.02 -0.03 0.22 -0.04 2.02 2.19 1xf7A35 GLN 9 HG2 0.02 0.01 -0.55 -0.04 2.40 1.84 1xf7A35 GLN 9 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.34 1xf7A35 GLN 9 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 1xf7A35 GLN 9 HE22 0.02 -0.02 0.01 -0.04 7.69 7.67 1xf7A35 ARG 10 H 0.12 -0.09 0.31 -0.55 8.46 8.24 1xf7A35 ARG 10 HA -0.09 0.24 0.86 -0.75 4.34 4.60 1xf7A35 ARG 10 HB2 0.01 0.01 -0.05 -0.04 1.90 1.84 1xf7A35 ARG 10 HB3 -0.08 -0.07 0.02 -0.04 1.80 1.63 1xf7A35 ARG 10 HG2 -0.60 0.16 0.09 -0.04 1.67 1.29 1xf7A35 ARG 10 HG3 -0.18 0.03 0.10 -0.04 1.67 1.58 1xf7A35 ARG 10 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1xf7A35 ARG 10 HD3 -0.25 -0.03 -0.05 -0.04 3.22 2.85 1xf7A35 LYS 11 H -0.33 0.17 0.20 -0.55 8.42 7.90 1xf7A35 LYS 11 HA -0.05 0.24 1.12 -0.75 4.32 4.87 1xf7A35 LYS 11 HB2 -0.15 -0.05 0.10 -0.04 1.87 1.73 1xf7A35 LYS 11 HB3 -0.05 0.08 0.22 -0.04 1.79 1.99 1xf7A35 LYS 11 HG2 -0.00 0.07 0.00 -0.04 1.46 1.49 1xf7A35 LYS 11 HG3 -0.06 -0.07 -0.13 -0.04 1.46 1.16 1xf7A35 LYS 11 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.58 1xf7A35 LYS 11 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.64 1xf7A35 LYS 11 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.89 1xf7A35 LYS 11 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1xf7A35 PHE 12 H 0.14 0.50 0.29 -0.55 8.34 8.72 1xf7A35 PHE 12 HA 0.04 0.18 0.67 -0.75 4.62 4.76 1xf7A35 PHE 12 HB2 0.11 0.06 -0.05 -0.04 3.15 3.22 1xf7A35 PHE 12 HB3 0.07 -0.22 0.10 -0.04 3.06 2.97 1xf7A35 PHE 12 HD2 0.01 -0.03 -0.24 -0.04 7.28 6.98 1xf7A35 PHE 12 HE2 -0.18 -0.02 -0.17 -0.04 7.38 6.97 1xf7A35 PHE 12 HZ -1.53 -0.01 -0.13 -0.04 7.32 5.61 1xf7A35 SER 13 H 0.33 -0.01 0.20 -0.55 8.46 8.43 1xf7A35 SER 13 HA 0.22 0.33 0.95 -0.75 4.49 5.23 1xf7A35 SER 13 HB2 0.14 0.10 0.08 -0.04 3.95 4.22 1xf7A35 SER 13 HB3 0.14 0.02 0.04 -0.04 3.93 4.09 1xf7A35 ARG 14 H 0.09 -0.13 0.17 -0.55 8.46 8.03 1xf7A35 ARG 14 HA -0.45 0.40 0.81 -0.75 4.34 4.34 1xf7A35 ARG 14 HB2 -1.08 -0.04 0.09 -0.04 1.90 0.83 1xf7A35 ARG 14 HB3 -0.56 -0.25 0.19 -0.04 1.80 1.13 1xf7A35 ARG 14 HG2 -0.20 0.12 0.06 -0.04 1.67 1.61 1xf7A35 ARG 14 HG3 -0.18 0.07 -0.25 -0.04 1.67 1.27 1xf7A35 ARG 14 HD2 -0.58 0.01 -0.01 -0.04 3.22 2.60 1xf7A35 ARG 14 HD3 -0.48 -0.08 0.03 -0.04 3.22 2.66 1xf7A35 SER 15 H -0.69 0.22 0.18 -0.55 8.46 7.62 1xf7A35 SER 15 HA -0.73 0.18 0.65 -0.75 4.49 3.84 1xf7A35 SER 15 HB2 -0.10 0.07 0.04 -0.04 3.95 3.91 1xf7A35 SER 15 HB3 -0.18 0.12 0.07 -0.04 3.93 3.89 1xf7A35 ASP 16 H -0.31 0.08 0.12 -0.55 8.40 7.74 1xf7A35 ASP 16 HA -0.10 0.14 0.43 -0.75 4.63 4.35 1xf7A35 ASP 16 HB2 -0.04 0.09 0.01 -0.04 2.71 2.72 1xf7A35 ASP 16 HB3 -0.09 0.08 0.10 -0.04 2.70 2.74 1xf7A35 HIS 17 H -0.25 -0.08 -0.45 -0.55 8.41 7.09 1xf7A35 HIS 17 HA -0.11 0.16 0.39 -0.75 4.63 4.31 1xf7A35 HIS 17 HB2 -0.11 -0.10 0.06 -0.04 3.26 3.07 1xf7A35 HIS 17 HB3 0.01 0.09 -0.00 -0.04 3.20 3.25 1xf7A35 HIS 17 HD2 -0.06 0.01 -0.17 -0.04 6.97 6.71 1xf7A35 HIS 17 HE1 0.00 0.08 -0.00 -0.04 7.75 7.79 1xf7A35 LEU 18 H -0.22 0.26 -0.33 -0.55 8.37 7.53 1xf7A35 LEU 18 HA -1.02 0.01 0.24 -0.75 4.35 2.83 1xf7A35 LEU 18 HB2 -0.02 0.04 0.08 -0.04 1.64 1.69 1xf7A35 LEU 18 HB3 -0.14 0.10 0.18 -0.04 1.64 1.74 1xf7A35 LEU 18 HG -0.03 -0.03 -0.26 -0.04 1.64 1.28 1xf7A35 LEU 18 HD13 0.10 -0.05 -0.24 -0.04 0.93 0.70 1xf7A35 LEU 18 HD23 0.17 -0.00 0.04 -0.04 0.89 1.05 1xf7A35 LYS 19 H -0.14 0.61 -0.22 -0.55 8.42 8.11 1xf7A35 LYS 19 HA -0.07 -0.03 0.35 -0.75 4.32 3.82 1xf7A35 LYS 19 HB2 -0.06 0.02 0.11 -0.04 1.87 1.89 1xf7A35 LYS 19 HB3 -0.07 0.09 0.16 -0.04 1.79 1.92 1xf7A35 LYS 19 HG2 -0.05 0.04 -0.24 -0.04 1.46 1.17 1xf7A35 LYS 19 HG3 -0.04 -0.03 -0.01 -0.04 1.46 1.34 1xf7A35 LYS 19 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1xf7A35 LYS 19 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1xf7A35 LYS 19 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xf7A35 LYS 19 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1xf7A35 THR 20 H -0.09 0.50 -0.12 -0.55 8.28 8.02 1xf7A35 THR 20 HA -0.07 -0.01 0.34 -0.75 4.39 3.90 1xf7A35 THR 20 HB -0.07 0.07 0.12 -0.04 4.32 4.40 1xf7A35 THR 20 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 1xf7A35 HIS 21 H -0.17 0.45 -0.39 -0.55 8.41 7.75 1xf7A35 HIS 21 HA -0.14 0.03 0.38 -0.75 4.63 4.14 1xf7A35 HIS 21 HB2 -0.39 -0.05 0.00 -0.04 3.26 2.79 1xf7A35 HIS 21 HB3 -0.87 0.13 0.14 -0.04 3.20 2.55 1xf7A35 HIS 21 HD2 0.03 -0.04 -0.15 -0.04 6.97 6.76 1xf7A35 HIS 21 HE1 0.11 0.03 -0.08 -0.04 7.75 7.76 1xf7A35 THR 22 H -0.12 0.69 0.12 -0.55 8.28 8.42 1xf7A35 THR 22 HA -0.07 -0.05 0.40 -0.75 4.39 3.92 1xf7A35 THR 22 HB 0.04 0.02 0.12 -0.04 4.32 4.46 1xf7A35 THR 22 HG23 0.08 0.02 0.01 -0.04 1.22 1.28 1xf7A35 ARG 23 H -0.13 0.59 -0.39 -0.55 8.46 7.98 1xf7A35 ARG 23 HA -0.06 -0.15 0.40 -0.75 4.34 3.77 1xf7A35 ARG 23 HB2 -0.09 0.25 0.07 -0.04 1.90 2.09 1xf7A35 ARG 23 HB3 -0.06 -0.02 0.16 -0.04 1.80 1.83 1xf7A35 ARG 23 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.50 1xf7A35 ARG 23 HG3 -0.05 0.05 -0.01 -0.04 1.67 1.62 1xf7A35 ARG 23 HD2 -0.05 0.01 -0.09 -0.04 3.22 3.06 1xf7A35 ARG 23 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1xf7A35 THR 24 H -0.37 0.39 -0.84 -0.55 8.28 6.91 1xf7A35 THR 24 HA -0.14 0.18 0.80 -0.75 4.39 4.48 1xf7A35 THR 24 HB -0.20 -0.06 0.09 -0.04 4.32 4.11 1xf7A35 THR 24 HG23 -0.17 0.02 0.00 -0.04 1.22 1.03 1xf7A35 HIS 25 H -0.19 0.17 0.11 -0.55 8.41 7.95 1xf7A35 HIS 25 HA -0.03 0.15 0.61 -0.75 4.63 4.60 1xf7A35 HIS 25 HB2 -0.05 0.05 -0.29 -0.04 3.26 2.93 1xf7A35 HIS 25 HB3 -0.02 -0.11 -0.62 -0.04 3.20 2.40 1xf7A35 HIS 25 HD2 -0.05 0.04 0.01 -0.04 6.97 6.93 1xf7A35 HIS 25 HE1 0.10 0.02 -0.12 -0.04 7.75 7.70 1xf7A35 THR 26 H 0.00 -0.22 0.09 -0.55 8.28 7.59 1xf7A35 THR 26 HA -0.02 0.08 0.16 -0.75 4.39 3.85 1xf7A35 THR 26 HB 0.00 -0.07 0.23 -0.04 4.32 4.44 1xf7A35 THR 26 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.07 1xf7A35 GLY 27 H 0.01 0.08 0.14 -0.55 8.43 8.11 1xf7A35 GLY 27 HA2 0.02 -0.07 0.18 -0.51 4.01 3.62 1xf7A35 GLY 27 HA3 0.02 0.18 0.64 -0.51 4.01 4.33 1xf7A35 GLU 28 H 0.03 0.48 -0.87 -0.55 8.60 7.69 1xf7A35 GLU 28 HA -0.01 0.07 0.71 -0.75 4.29 4.31 1xf7A35 GLU 28 HB2 0.01 -0.01 -0.12 -0.04 2.09 1.93 1xf7A35 GLU 28 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 1xf7A35 GLU 28 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.22 1xf7A35 GLU 28 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.34 1xf7A35 LYS 29 H -0.07 0.10 0.02 -0.55 8.42 7.92 1xf7A35 LYS 29 HA 0.02 0.29 0.54 -0.75 4.32 4.41 1xf7A35 LYS 29 HB2 0.12 0.11 -0.04 -0.04 1.87 2.02 1xf7A35 LYS 29 HB3 -0.10 -0.05 -0.02 -0.04 1.79 1.57 1xf7A35 LYS 29 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1xf7A35 LYS 29 HG3 0.03 0.03 0.08 -0.04 1.46 1.56 1xf7A35 LYS 29 HD2 0.25 -0.06 -0.01 -0.04 1.69 1.84 1xf7A35 LYS 29 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 1xf7A35 LYS 29 HE2 0.05 -0.04 0.06 -0.04 2.99 3.02 1xf7A35 LYS 29 HE3 0.09 0.13 0.14 -0.04 2.99 3.31