============================================================================= 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 -3.123 7.254 -5.092 -99.200 -91.000 PHE 12 1.000 -1.971 1.419 1.267 -99.200 -91.000 HIS 17 0.900 2.122 7.615 1.814 -99.200 -91.000 HIS 21 0.900 -0.051 -2.720 1.382 -99.200 -91.000 HIS 25 0.900 -0.072 -7.816 -0.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A15 LYS 1 HA -0.19 -0.02 0.19 -0.75 4.32 3.54 1xf7A15 LYS 1 HB2 -0.30 -0.04 0.05 -0.04 1.87 1.55 1xf7A15 LYS 1 HB3 -0.07 -0.04 0.07 -0.04 1.79 1.71 1xf7A15 LYS 1 HG2 0.04 -0.02 0.06 -0.04 1.46 1.50 1xf7A15 LYS 1 HG3 0.14 0.12 0.15 -0.04 1.46 1.83 1xf7A15 LYS 1 HD2 0.16 -0.05 0.07 -0.04 1.69 1.83 1xf7A15 LYS 1 HD3 0.33 -0.07 0.06 -0.04 1.68 1.96 1xf7A15 LYS 1 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 1xf7A15 LYS 1 HE3 0.08 -0.04 0.03 -0.04 2.99 3.03 1xf7A15 PRO 2 HA 0.02 0.17 0.69 -0.51 4.44 4.82 1xf7A15 PRO 2 HB2 -0.04 -0.01 0.00 -0.04 2.28 2.19 1xf7A15 PRO 2 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.10 1xf7A15 PRO 2 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.93 1xf7A15 PRO 2 HG3 -0.06 0.00 0.07 -0.04 2.03 2.00 1xf7A15 PRO 2 HD2 -0.12 0.06 0.21 -0.04 3.68 3.79 1xf7A15 PRO 2 HD3 -0.06 0.12 0.13 -0.04 3.65 3.80 1xf7A15 PHE 3 H 0.22 0.45 0.26 -0.55 8.34 8.72 1xf7A15 PHE 3 HA 0.07 0.18 0.74 -0.75 4.62 4.85 1xf7A15 PHE 3 HB2 0.19 -0.09 -0.13 -0.04 3.15 3.07 1xf7A15 PHE 3 HB3 0.12 -0.04 -0.02 -0.04 3.06 3.08 1xf7A15 PHE 3 HD2 0.06 -0.00 -0.37 -0.04 7.28 6.92 1xf7A15 PHE 3 HE2 0.01 0.07 0.00 -0.04 7.38 7.42 1xf7A15 PHE 3 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1xf7A15 GLN 4 H 0.23 0.22 0.16 -0.55 8.47 8.54 1xf7A15 GLN 4 HA 0.19 0.27 0.96 -0.75 4.36 5.03 1xf7A15 GLN 4 HB2 0.05 0.04 -0.22 -0.04 2.15 1.98 1xf7A15 GLN 4 HB3 0.07 -0.02 -0.07 -0.04 2.02 1.96 1xf7A15 GLN 4 HG2 0.07 0.15 -0.10 -0.04 2.40 2.48 1xf7A15 GLN 4 HG3 0.03 0.07 -0.10 -0.04 2.39 2.35 1xf7A15 GLN 4 HE21 -0.01 0.03 -0.25 -0.04 6.97 6.70 1xf7A15 GLN 4 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 1xf7A15 CYS 5 H 0.17 0.63 0.34 -0.55 8.50 9.09 1xf7A15 CYS 5 HA 0.18 0.16 0.74 -0.75 4.58 4.91 1xf7A15 CYS 5 HB2 0.35 0.15 0.08 -0.04 2.97 3.51 1xf7A15 CYS 5 HB3 0.20 -0.25 0.26 -0.04 2.97 3.14 1xf7A15 LYS 6 H 0.09 0.23 0.15 -0.55 8.42 8.34 1xf7A15 LYS 6 HA 0.03 0.21 0.67 -0.75 4.32 4.48 1xf7A15 LYS 6 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 1xf7A15 LYS 6 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 1xf7A15 LYS 6 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 1xf7A15 LYS 6 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1xf7A15 LYS 6 HD2 0.06 0.05 0.08 -0.04 1.69 1.84 1xf7A15 LYS 6 HD3 0.07 -0.13 0.07 -0.04 1.68 1.65 1xf7A15 LYS 6 HE2 0.03 0.03 0.00 -0.04 2.99 3.02 1xf7A15 LYS 6 HE3 0.05 -0.00 0.01 -0.04 2.99 3.01 1xf7A15 THR 7 H 0.03 -0.20 -0.51 -0.55 8.28 7.05 1xf7A15 THR 7 HA -0.11 0.28 0.86 -0.75 4.39 4.67 1xf7A15 THR 7 HB -0.60 -0.08 0.02 -0.04 4.32 3.62 1xf7A15 THR 7 HG23 -0.52 0.03 -0.02 -0.04 1.22 0.67 1xf7A15 CYS 8 H 0.05 -0.17 0.06 -0.55 8.50 7.90 1xf7A15 CYS 8 HA 0.02 0.29 0.79 -0.75 4.58 4.92 1xf7A15 CYS 8 HB2 0.12 0.07 0.06 -0.04 2.97 3.18 1xf7A15 CYS 8 HB3 0.16 0.06 -0.11 -0.04 2.97 3.04 1xf7A15 GLN 9 H 0.05 -0.18 -0.01 -0.55 8.47 7.78 1xf7A15 GLN 9 HA 0.04 0.23 0.43 -0.75 4.36 4.31 1xf7A15 GLN 9 HB2 0.01 0.17 -0.07 -0.04 2.15 2.21 1xf7A15 GLN 9 HB3 0.00 -0.01 0.14 -0.04 2.02 2.12 1xf7A15 GLN 9 HG2 0.01 0.01 -0.08 -0.04 2.40 2.29 1xf7A15 GLN 9 HG3 0.02 0.05 -0.00 -0.04 2.39 2.42 1xf7A15 GLN 9 HE21 0.01 0.01 -0.25 -0.04 6.97 6.69 1xf7A15 GLN 9 HE22 -0.01 0.15 -0.57 -0.04 7.69 7.22 1xf7A15 ARG 10 H 0.06 -0.08 0.13 -0.55 8.46 8.01 1xf7A15 ARG 10 HA -0.12 0.22 0.79 -0.75 4.34 4.48 1xf7A15 ARG 10 HB2 -0.01 0.06 -0.11 -0.04 1.90 1.79 1xf7A15 ARG 10 HB3 -0.10 -0.12 0.00 -0.04 1.80 1.54 1xf7A15 ARG 10 HG2 -0.78 0.14 -0.05 -0.04 1.67 0.94 1xf7A15 ARG 10 HG3 -0.22 0.03 0.09 -0.04 1.67 1.52 1xf7A15 ARG 10 HD2 0.04 0.02 -0.04 -0.04 3.22 3.19 1xf7A15 ARG 10 HD3 -0.12 -0.06 -0.07 -0.04 3.22 2.94 1xf7A15 LYS 11 H -0.35 0.17 0.18 -0.55 8.42 7.87 1xf7A15 LYS 11 HA -0.10 0.25 1.14 -0.75 4.32 4.86 1xf7A15 LYS 11 HB2 -0.06 0.10 0.16 -0.04 1.87 2.02 1xf7A15 LYS 11 HB3 -0.09 -0.02 -0.01 -0.04 1.79 1.64 1xf7A15 LYS 11 HG2 -0.20 -0.07 0.12 -0.04 1.46 1.27 1xf7A15 LYS 11 HG3 -0.17 -0.00 -0.16 -0.04 1.46 1.08 1xf7A15 LYS 11 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1xf7A15 LYS 11 HD3 -0.06 0.04 -0.01 -0.04 1.68 1.61 1xf7A15 LYS 11 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.88 1xf7A15 LYS 11 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 1xf7A15 PHE 12 H 0.13 0.69 0.37 -0.55 8.34 8.97 1xf7A15 PHE 12 HA 0.06 0.16 0.75 -0.75 4.62 4.84 1xf7A15 PHE 12 HB2 0.15 0.04 -0.05 -0.04 3.15 3.25 1xf7A15 PHE 12 HB3 0.14 -0.19 0.10 -0.04 3.06 3.07 1xf7A15 PHE 12 HD2 0.01 -0.02 -0.22 -0.04 7.28 7.01 1xf7A15 PHE 12 HE2 -0.18 -0.02 -0.15 -0.04 7.38 6.98 1xf7A15 PHE 12 HZ -1.18 -0.01 -0.13 -0.04 7.32 5.96 1xf7A15 SER 13 H 0.38 0.03 0.20 -0.55 8.46 8.53 1xf7A15 SER 13 HA 0.20 0.23 0.75 -0.75 4.49 4.92 1xf7A15 SER 13 HB2 0.15 0.06 0.03 -0.04 3.95 4.15 1xf7A15 SER 13 HB3 0.15 0.04 0.05 -0.04 3.93 4.13 1xf7A15 ARG 14 H 0.23 -0.09 0.18 -0.55 8.46 8.24 1xf7A15 ARG 14 HA 0.00 0.37 0.85 -0.75 4.34 4.80 1xf7A15 ARG 14 HB2 -0.89 -0.08 0.09 -0.04 1.90 0.98 1xf7A15 ARG 14 HB3 -0.39 -0.14 0.16 -0.04 1.80 1.38 1xf7A15 ARG 14 HG2 -0.12 0.13 0.01 -0.04 1.67 1.65 1xf7A15 ARG 14 HG3 -0.14 -0.00 -0.17 -0.04 1.67 1.32 1xf7A15 ARG 14 HD2 -0.70 0.00 -0.00 -0.04 3.22 2.48 1xf7A15 ARG 14 HD3 -0.42 -0.05 0.02 -0.04 3.22 2.73 1xf7A15 SER 15 H -0.64 0.24 0.18 -0.55 8.46 7.70 1xf7A15 SER 15 HA -1.24 0.16 0.56 -0.75 4.49 3.21 1xf7A15 SER 15 HB2 -0.36 0.05 0.05 -0.04 3.95 3.65 1xf7A15 SER 15 HB3 -0.94 0.13 0.09 -0.04 3.93 3.16 1xf7A15 ASP 16 H -0.33 0.09 0.04 -0.55 8.40 7.65 1xf7A15 ASP 16 HA -0.13 0.13 0.38 -0.75 4.63 4.25 1xf7A15 ASP 16 HB2 -0.07 0.08 0.01 -0.04 2.71 2.69 1xf7A15 ASP 16 HB3 -0.12 0.07 0.09 -0.04 2.70 2.70 1xf7A15 HIS 17 H -0.21 -0.07 -0.62 -0.55 8.41 6.96 1xf7A15 HIS 17 HA -0.11 0.14 0.39 -0.75 4.63 4.29 1xf7A15 HIS 17 HB2 -0.03 0.05 0.12 -0.04 3.26 3.36 1xf7A15 HIS 17 HB3 0.04 0.07 0.01 -0.04 3.20 3.28 1xf7A15 HIS 17 HD2 -0.04 0.03 -0.13 -0.04 6.97 6.79 1xf7A15 HIS 17 HE1 0.04 0.07 0.01 -0.04 7.75 7.82 1xf7A15 LEU 18 H -0.19 0.36 -0.16 -0.55 8.37 7.83 1xf7A15 LEU 18 HA -1.12 -0.00 0.21 -0.75 4.35 2.69 1xf7A15 LEU 18 HB2 0.03 0.00 0.01 -0.04 1.64 1.64 1xf7A15 LEU 18 HB3 -0.18 0.12 0.14 -0.04 1.64 1.68 1xf7A15 LEU 18 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 1xf7A15 LEU 18 HD13 0.15 -0.04 -0.32 -0.04 0.93 0.68 1xf7A15 LEU 18 HD23 0.16 -0.01 0.00 -0.04 0.89 1.00 1xf7A15 LYS 19 H -0.17 0.54 -0.29 -0.55 8.42 7.94 1xf7A15 LYS 19 HA -0.06 -0.01 0.34 -0.75 4.32 3.83 1xf7A15 LYS 19 HB2 -0.09 0.07 0.15 -0.04 1.87 1.96 1xf7A15 LYS 19 HB3 -0.06 0.00 -0.02 -0.04 1.79 1.67 1xf7A15 LYS 19 HG2 -0.11 0.13 0.06 -0.04 1.46 1.49 1xf7A15 LYS 19 HG3 -0.09 -0.07 -0.05 -0.04 1.46 1.20 1xf7A15 LYS 19 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1xf7A15 LYS 19 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.57 1xf7A15 LYS 19 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1xf7A15 LYS 19 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1xf7A15 THR 20 H -0.09 0.46 -0.05 -0.55 8.28 8.05 1xf7A15 THR 20 HA -0.06 -0.01 0.35 -0.75 4.39 3.92 1xf7A15 THR 20 HB -0.06 0.08 0.15 -0.04 4.32 4.45 1xf7A15 THR 20 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.11 1xf7A15 HIS 21 H -0.15 0.49 -0.40 -0.55 8.41 7.80 1xf7A15 HIS 21 HA -0.12 0.02 0.38 -0.75 4.63 4.15 1xf7A15 HIS 21 HB2 -0.40 -0.04 0.00 -0.04 3.26 2.78 1xf7A15 HIS 21 HB3 -0.69 0.18 0.14 -0.04 3.20 2.78 1xf7A15 HIS 21 HD2 0.09 -0.04 -0.07 -0.04 6.97 6.91 1xf7A15 HIS 21 HE1 0.16 0.03 -0.09 -0.04 7.75 7.81 1xf7A15 THR 22 H -0.04 0.63 0.08 -0.55 8.28 8.41 1xf7A15 THR 22 HA -0.06 -0.06 0.33 -0.75 4.39 3.85 1xf7A15 THR 22 HB 0.00 0.13 0.03 -0.04 4.32 4.44 1xf7A15 THR 22 HG23 0.16 -0.06 0.06 -0.04 1.22 1.34 1xf7A15 ARG 23 H -0.16 0.42 -0.84 -0.55 8.46 7.32 1xf7A15 ARG 23 HA -0.07 -0.10 0.40 -0.75 4.34 3.81 1xf7A15 ARG 23 HB2 -0.07 -0.01 0.12 -0.04 1.90 1.90 1xf7A15 ARG 23 HB3 -0.08 0.08 0.13 -0.04 1.80 1.88 1xf7A15 ARG 23 HG2 -0.16 0.19 0.14 -0.04 1.67 1.80 1xf7A15 ARG 23 HG3 -0.12 -0.06 -0.28 -0.04 1.67 1.17 1xf7A15 ARG 23 HD2 -0.06 -0.06 0.02 -0.04 3.22 3.07 1xf7A15 ARG 23 HD3 -0.07 0.02 0.11 -0.04 3.22 3.24 1xf7A15 THR 24 H -0.37 0.53 -0.39 -0.55 8.28 7.50 1xf7A15 THR 24 HA -0.14 0.13 0.43 -0.75 4.39 4.04 1xf7A15 THR 24 HB -0.24 0.03 0.07 -0.04 4.32 4.14 1xf7A15 THR 24 HG23 -0.72 0.01 -0.13 -0.04 1.22 0.35 1xf7A15 HIS 25 H -0.15 0.28 -0.52 -0.55 8.41 7.47 1xf7A15 HIS 25 HA -0.02 0.17 0.81 -0.75 4.63 4.83 1xf7A15 HIS 25 HB2 -0.02 0.02 0.15 -0.04 3.26 3.37 1xf7A15 HIS 25 HB3 -0.00 0.00 0.01 -0.04 3.20 3.16 1xf7A15 HIS 25 HD2 0.01 -0.06 0.03 -0.04 6.97 6.92 1xf7A15 HIS 25 HE1 0.07 0.04 -0.13 -0.04 7.75 7.68 1xf7A15 THR 26 H 0.05 0.37 0.20 -0.55 8.28 8.35 1xf7A15 THR 26 HA 0.03 0.24 0.78 -0.75 4.39 4.69 1xf7A15 THR 26 HB 0.01 -0.01 -0.02 -0.04 4.32 4.26 1xf7A15 THR 26 HG23 0.01 0.00 0.00 -0.04 1.22 1.20 1xf7A15 GLY 27 H -0.03 0.01 0.09 -0.55 8.43 7.96 1xf7A15 GLY 27 HA2 -0.02 0.14 0.67 -0.51 4.01 4.29 1xf7A15 GLY 27 HA3 -0.04 -0.07 0.45 -0.51 4.01 3.84 1xf7A15 GLU 28 H -0.01 0.10 -0.78 -0.55 8.60 7.37 1xf7A15 GLU 28 HA -0.02 0.13 0.73 -0.75 4.29 4.37 1xf7A15 GLU 28 HB2 -0.04 0.07 -0.17 -0.04 2.09 1.91 1xf7A15 GLU 28 HB3 -0.01 -0.04 -0.17 -0.04 1.99 1.73 1xf7A15 GLU 28 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 1xf7A15 GLU 28 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.23 1xf7A15 LYS 29 H 0.00 0.12 -0.18 -0.55 8.42 7.81 1xf7A15 LYS 29 HA 0.00 0.21 0.59 -0.75 4.32 4.37 1xf7A15 LYS 29 HB2 0.01 -0.00 0.06 -0.04 1.87 1.89 1xf7A15 LYS 29 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1xf7A15 LYS 29 HG2 0.02 -0.02 0.02 -0.04 1.46 1.43 1xf7A15 LYS 29 HG3 0.02 0.07 0.11 -0.04 1.46 1.62 1xf7A15 LYS 29 HD2 0.02 -0.04 0.04 -0.04 1.69 1.66 1xf7A15 LYS 29 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 1xf7A15 LYS 29 HE2 0.03 0.02 0.08 -0.04 2.99 3.08 1xf7A15 LYS 29 HE3 0.03 -0.05 0.05 -0.04 2.99 2.97