============================================================================= 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 -3.229 7.165 -5.111 -99.200 -91.000 PHE 12 1.000 -1.945 1.303 1.072 -99.200 -91.000 HIS 17 0.900 1.846 7.034 2.154 -99.200 -91.000 HIS 21 0.900 -0.309 -2.869 1.218 -99.200 -91.000 HIS 25 0.900 -0.364 -7.844 -0.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A39 LYS 1 HA -0.03 -0.07 0.21 -0.75 4.32 3.68 1xf7A39 LYS 1 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 1xf7A39 LYS 1 HB3 0.03 -0.02 0.13 -0.04 1.79 1.90 1xf7A39 LYS 1 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.34 1xf7A39 LYS 1 HG3 -0.20 0.06 -0.03 -0.04 1.46 1.25 1xf7A39 LYS 1 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 1xf7A39 LYS 1 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.62 1xf7A39 LYS 1 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 1xf7A39 LYS 1 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.89 1xf7A39 PRO 2 HA 0.13 0.04 0.42 -0.51 4.44 4.52 1xf7A39 PRO 2 HB2 -0.06 -0.03 0.06 -0.04 2.28 2.21 1xf7A39 PRO 2 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1xf7A39 PRO 2 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.05 1xf7A39 PRO 2 HG3 0.03 0.00 0.15 -0.04 2.03 2.17 1xf7A39 PRO 2 HD2 -0.04 0.04 0.12 -0.04 3.68 3.76 1xf7A39 PRO 2 HD3 0.01 0.21 0.23 -0.04 3.65 4.06 1xf7A39 PHE 3 H 0.29 0.49 0.19 -0.55 8.34 8.75 1xf7A39 PHE 3 HA 0.06 0.24 0.81 -0.75 4.62 4.98 1xf7A39 PHE 3 HB2 0.19 -0.26 -0.14 -0.04 3.15 2.90 1xf7A39 PHE 3 HB3 0.13 0.00 0.02 -0.04 3.06 3.17 1xf7A39 PHE 3 HD2 0.05 -0.12 -0.38 -0.04 7.28 6.79 1xf7A39 PHE 3 HE2 0.01 0.06 -0.17 -0.04 7.38 7.24 1xf7A39 PHE 3 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 1xf7A39 GLN 4 H 0.24 0.25 0.20 -0.55 8.47 8.61 1xf7A39 GLN 4 HA 0.17 0.23 0.93 -0.75 4.36 4.93 1xf7A39 GLN 4 HB2 0.04 0.06 -0.20 -0.04 2.15 2.01 1xf7A39 GLN 4 HB3 0.07 -0.01 -0.07 -0.04 2.02 1.97 1xf7A39 GLN 4 HG2 0.07 0.04 -0.16 -0.04 2.40 2.31 1xf7A39 GLN 4 HG3 0.03 0.11 -0.05 -0.04 2.39 2.44 1xf7A39 GLN 4 HE21 -0.01 0.02 -0.20 -0.04 6.97 6.74 1xf7A39 GLN 4 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 1xf7A39 CYS 5 H 0.17 0.64 0.34 -0.55 8.50 9.10 1xf7A39 CYS 5 HA 0.20 0.17 0.83 -0.75 4.58 5.03 1xf7A39 CYS 5 HB2 0.41 0.12 0.04 -0.04 2.97 3.50 1xf7A39 CYS 5 HB3 0.26 -0.25 0.33 -0.04 2.97 3.27 1xf7A39 LYS 6 H 0.11 0.26 0.11 -0.55 8.42 8.34 1xf7A39 LYS 6 HA 0.05 0.19 0.64 -0.75 4.32 4.45 1xf7A39 LYS 6 HB2 0.03 0.06 0.15 -0.04 1.87 2.07 1xf7A39 LYS 6 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 1xf7A39 LYS 6 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1xf7A39 LYS 6 HG3 0.04 0.04 0.05 -0.04 1.46 1.54 1xf7A39 LYS 6 HD2 0.08 -0.11 0.08 -0.04 1.69 1.70 1xf7A39 LYS 6 HD3 0.06 0.04 0.03 -0.04 1.68 1.76 1xf7A39 LYS 6 HE2 0.07 0.02 0.03 -0.04 2.99 3.07 1xf7A39 LYS 6 HE3 0.09 -0.04 -0.00 -0.04 2.99 2.99 1xf7A39 THR 7 H 0.07 -0.14 -0.74 -0.55 8.28 6.92 1xf7A39 THR 7 HA -0.06 0.26 0.80 -0.75 4.39 4.63 1xf7A39 THR 7 HB -0.14 -0.08 0.02 -0.04 4.32 4.07 1xf7A39 THR 7 HG23 -0.29 0.03 0.01 -0.04 1.22 0.93 1xf7A39 CYS 8 H 0.08 -0.25 0.07 -0.55 8.50 7.86 1xf7A39 CYS 8 HA -0.01 0.28 0.87 -0.75 4.58 4.96 1xf7A39 CYS 8 HB2 0.13 0.08 -0.02 -0.04 2.97 3.12 1xf7A39 CYS 8 HB3 0.11 0.04 -0.07 -0.04 2.97 3.00 1xf7A39 GLN 9 H 0.11 -0.27 0.23 -0.55 8.47 8.00 1xf7A39 GLN 9 HA 0.05 0.21 0.45 -0.75 4.36 4.31 1xf7A39 GLN 9 HB2 0.02 0.24 0.53 -0.04 2.15 2.89 1xf7A39 GLN 9 HB3 0.01 -0.04 0.23 -0.04 2.02 2.18 1xf7A39 GLN 9 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 1xf7A39 GLN 9 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1xf7A39 GLN 9 HE21 0.04 0.27 0.02 -0.04 6.97 7.26 1xf7A39 GLN 9 HE22 0.01 0.03 -0.74 -0.04 7.69 6.95 1xf7A39 ARG 10 H 0.08 -0.07 0.32 -0.55 8.46 8.24 1xf7A39 ARG 10 HA -0.12 0.24 0.84 -0.75 4.34 4.55 1xf7A39 ARG 10 HB2 0.00 0.04 -0.02 -0.04 1.90 1.89 1xf7A39 ARG 10 HB3 -0.15 -0.09 0.04 -0.04 1.80 1.55 1xf7A39 ARG 10 HG2 -0.85 0.15 -0.00 -0.04 1.67 0.93 1xf7A39 ARG 10 HG3 -0.25 0.01 0.15 -0.04 1.67 1.54 1xf7A39 ARG 10 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 1xf7A39 ARG 10 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 1xf7A39 LYS 11 H -0.42 0.18 0.19 -0.55 8.42 7.82 1xf7A39 LYS 11 HA -0.20 0.21 1.12 -0.75 4.32 4.70 1xf7A39 LYS 11 HB2 -0.20 -0.04 0.08 -0.04 1.87 1.67 1xf7A39 LYS 11 HB3 -0.10 0.13 0.17 -0.04 1.79 1.95 1xf7A39 LYS 11 HG2 -0.05 0.06 -0.07 -0.04 1.46 1.36 1xf7A39 LYS 11 HG3 -0.10 -0.10 -0.31 -0.04 1.46 0.91 1xf7A39 LYS 11 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.55 1xf7A39 LYS 11 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1xf7A39 LYS 11 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1xf7A39 LYS 11 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1xf7A39 PHE 12 H 0.07 0.74 0.31 -0.55 8.34 8.92 1xf7A39 PHE 12 HA 0.09 0.19 0.69 -0.75 4.62 4.84 1xf7A39 PHE 12 HB2 0.13 0.01 -0.11 -0.04 3.15 3.14 1xf7A39 PHE 12 HB3 0.14 -0.26 0.07 -0.04 3.06 2.97 1xf7A39 PHE 12 HD2 0.03 -0.02 -0.25 -0.04 7.28 6.99 1xf7A39 PHE 12 HE2 -0.19 -0.00 -0.19 -0.04 7.38 6.97 1xf7A39 PHE 12 HZ -1.36 0.01 -0.14 -0.04 7.32 5.79 1xf7A39 SER 13 H 0.35 -0.03 0.17 -0.55 8.46 8.41 1xf7A39 SER 13 HA 0.22 0.26 0.87 -0.75 4.49 5.08 1xf7A39 SER 13 HB2 0.10 0.13 0.04 -0.04 3.95 4.18 1xf7A39 SER 13 HB3 0.11 0.04 -0.05 -0.04 3.93 4.00 1xf7A39 ARG 14 H -0.04 -0.23 0.14 -0.55 8.46 7.77 1xf7A39 ARG 14 HA -0.05 0.38 0.78 -0.75 4.34 4.70 1xf7A39 ARG 14 HB2 -0.73 -0.33 0.21 -0.04 1.90 1.01 1xf7A39 ARG 14 HB3 -0.31 0.09 0.04 -0.04 1.80 1.58 1xf7A39 ARG 14 HG2 -0.15 0.17 -0.05 -0.04 1.67 1.60 1xf7A39 ARG 14 HG3 -0.35 -0.08 -0.03 -0.04 1.67 1.18 1xf7A39 ARG 14 HD2 -0.14 0.07 0.00 -0.04 3.22 3.11 1xf7A39 ARG 14 HD3 -0.84 -0.11 0.03 -0.04 3.22 2.26 1xf7A39 SER 15 H -0.41 -0.18 0.09 -0.55 8.46 7.41 1xf7A39 SER 15 HA -1.02 0.03 0.28 -0.75 4.49 3.02 1xf7A39 SER 15 HB2 -0.57 0.01 0.08 -0.04 3.95 3.43 1xf7A39 SER 15 HB3 -1.60 0.35 0.45 -0.04 3.93 3.08 1xf7A39 ASP 16 H -0.30 0.25 -0.07 -0.55 8.40 7.73 1xf7A39 ASP 16 HA -0.12 0.16 0.42 -0.75 4.63 4.33 1xf7A39 ASP 16 HB2 -0.05 0.09 0.05 -0.04 2.71 2.76 1xf7A39 ASP 16 HB3 -0.11 0.09 0.08 -0.04 2.70 2.72 1xf7A39 HIS 17 H -0.16 -0.12 -0.19 -0.55 8.41 7.39 1xf7A39 HIS 17 HA -0.10 0.19 0.36 -0.75 4.63 4.32 1xf7A39 HIS 17 HB2 0.00 -0.33 0.15 -0.04 3.26 3.04 1xf7A39 HIS 17 HB3 0.13 0.16 0.01 -0.04 3.20 3.46 1xf7A39 HIS 17 HD2 -0.03 0.03 -0.06 -0.04 6.97 6.86 1xf7A39 HIS 17 HE1 0.04 0.10 0.02 -0.04 7.75 7.87 1xf7A39 LEU 18 H -0.19 -0.15 -0.25 -0.55 8.37 7.23 1xf7A39 LEU 18 HA -1.13 0.03 0.19 -0.75 4.35 2.69 1xf7A39 LEU 18 HB2 -0.01 -0.10 -0.02 -0.04 1.64 1.47 1xf7A39 LEU 18 HB3 -0.19 0.20 0.11 -0.04 1.64 1.72 1xf7A39 LEU 18 HG -0.03 0.01 -0.31 -0.04 1.64 1.26 1xf7A39 LEU 18 HD13 0.15 -0.03 -0.30 -0.04 0.93 0.71 1xf7A39 LEU 18 HD23 0.16 0.01 0.00 -0.04 0.89 1.01 1xf7A39 LYS 19 H -0.17 0.55 -0.18 -0.55 8.42 8.06 1xf7A39 LYS 19 HA -0.07 -0.01 0.34 -0.75 4.32 3.83 1xf7A39 LYS 19 HB2 -0.09 0.06 0.15 -0.04 1.87 1.96 1xf7A39 LYS 19 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1xf7A39 LYS 19 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 1xf7A39 LYS 19 HG3 -0.11 0.11 0.06 -0.04 1.46 1.47 1xf7A39 LYS 19 HD2 -0.08 -0.06 -0.03 -0.04 1.69 1.48 1xf7A39 LYS 19 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.60 1xf7A39 LYS 19 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1xf7A39 LYS 19 HE3 -0.10 -0.03 -0.11 -0.04 2.99 2.70 1xf7A39 THR 20 H -0.10 0.53 -0.08 -0.55 8.28 8.08 1xf7A39 THR 20 HA -0.07 0.05 0.35 -0.75 4.39 3.98 1xf7A39 THR 20 HB -0.07 0.04 0.14 -0.04 4.32 4.39 1xf7A39 THR 20 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 1xf7A39 HIS 21 H -0.16 0.54 -0.29 -0.55 8.41 7.95 1xf7A39 HIS 21 HA -0.15 0.03 0.34 -0.75 4.63 4.10 1xf7A39 HIS 21 HB2 -0.45 -0.04 -0.02 -0.04 3.26 2.72 1xf7A39 HIS 21 HB3 -0.74 0.10 0.10 -0.04 3.20 2.62 1xf7A39 HIS 21 HD2 0.08 -0.02 -0.23 -0.04 6.97 6.76 1xf7A39 HIS 21 HE1 0.14 0.03 -0.05 -0.04 7.75 7.83 1xf7A39 THR 22 H -0.07 0.74 0.01 -0.55 8.28 8.42 1xf7A39 THR 22 HA 0.02 -0.06 0.50 -0.75 4.39 4.10 1xf7A39 THR 22 HB 0.05 -0.03 0.08 -0.04 4.32 4.38 1xf7A39 THR 22 HG23 0.13 -0.00 0.00 -0.04 1.22 1.31 1xf7A39 ARG 23 H -0.13 0.44 -0.85 -0.55 8.46 7.37 1xf7A39 ARG 23 HA -0.05 -0.06 0.70 -0.75 4.34 4.17 1xf7A39 ARG 23 HB2 -0.07 0.13 0.08 -0.04 1.90 2.00 1xf7A39 ARG 23 HB3 -0.05 0.12 -0.08 -0.04 1.80 1.75 1xf7A39 ARG 23 HG2 -0.04 0.03 -0.18 -0.04 1.67 1.44 1xf7A39 ARG 23 HG3 -0.04 -0.01 -0.08 -0.04 1.67 1.51 1xf7A39 ARG 23 HD2 -0.02 0.06 -0.08 -0.04 3.22 3.15 1xf7A39 ARG 23 HD3 -0.02 -0.02 -0.11 -0.04 3.22 3.02 1xf7A39 THR 24 H -0.20 -0.05 -0.73 -0.55 8.28 6.76 1xf7A39 THR 24 HA -0.14 0.17 0.71 -0.75 4.39 4.38 1xf7A39 THR 24 HB -0.68 0.09 0.17 -0.04 4.32 3.86 1xf7A39 THR 24 HG23 -0.21 -0.02 -0.04 -0.04 1.22 0.91 1xf7A39 HIS 25 H -0.31 0.10 0.05 -0.55 8.41 7.70 1xf7A39 HIS 25 HA -0.04 0.13 0.45 -0.75 4.63 4.41 1xf7A39 HIS 25 HB2 -0.04 0.06 0.11 -0.04 3.26 3.35 1xf7A39 HIS 25 HB3 -0.02 0.04 0.05 -0.04 3.20 3.23 1xf7A39 HIS 25 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1xf7A39 HIS 25 HE1 0.07 0.02 -0.07 -0.04 7.75 7.73 1xf7A39 THR 26 H -0.01 -0.08 -0.20 -0.55 8.28 7.43 1xf7A39 THR 26 HA 0.02 0.18 0.68 -0.75 4.39 4.50 1xf7A39 THR 26 HB -0.01 -0.05 0.06 -0.04 4.32 4.27 1xf7A39 THR 26 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1xf7A39 GLY 27 H -0.05 -0.15 -0.63 -0.55 8.43 7.06 1xf7A39 GLY 27 HA2 -0.05 0.15 0.13 -0.51 4.01 3.73 1xf7A39 GLY 27 HA3 -0.03 0.15 0.58 -0.51 4.01 4.20 1xf7A39 GLU 28 H -0.02 0.30 -0.55 -0.55 8.60 7.78 1xf7A39 GLU 28 HA -0.02 -0.02 0.25 -0.75 4.29 3.74 1xf7A39 GLU 28 HB2 -0.01 0.04 0.00 -0.04 2.09 2.08 1xf7A39 GLU 28 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 1xf7A39 GLU 28 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1xf7A39 GLU 28 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.27 1xf7A39 LYS 29 H -0.02 0.03 -0.08 -0.55 8.42 7.79 1xf7A39 LYS 29 HA -0.02 0.16 0.69 -0.75 4.32 4.40 1xf7A39 LYS 29 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 1xf7A39 LYS 29 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.74 1xf7A39 LYS 29 HG2 -0.03 -0.11 0.08 -0.04 1.46 1.35 1xf7A39 LYS 29 HG3 -0.04 0.30 -0.03 -0.04 1.46 1.65 1xf7A39 LYS 29 HD2 -0.04 0.05 0.08 -0.04 1.69 1.74 1xf7A39 LYS 29 HD3 -0.03 -0.11 0.05 -0.04 1.68 1.55 1xf7A39 LYS 29 HE2 -0.04 -0.09 0.02 -0.04 2.99 2.83 1xf7A39 LYS 29 HE3 -0.04 -0.11 0.04 -0.04 2.99 2.84