============================================================================= 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 -3.346 7.210 -4.978 -99.200 -91.000 PHE 12 1.000 -1.964 1.353 1.252 -99.200 -91.000 HIS 17 0.900 2.009 7.686 1.476 -99.200 -91.000 HIS 21 0.900 -0.113 -2.685 1.302 -99.200 -91.000 HIS 25 0.900 -0.208 -7.655 -0.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A33 LYS 1 HA -0.07 -0.05 0.21 -0.75 4.32 3.66 1xf7A33 LYS 1 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.83 1xf7A33 LYS 1 HB3 -0.02 -0.05 0.15 -0.04 1.79 1.83 1xf7A33 LYS 1 HG2 -0.35 0.06 -0.01 -0.04 1.46 1.12 1xf7A33 LYS 1 HG3 -0.15 0.00 0.02 -0.04 1.46 1.29 1xf7A33 LYS 1 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.61 1xf7A33 LYS 1 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.59 1xf7A33 LYS 1 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.87 1xf7A33 LYS 1 HE3 -0.22 -0.01 -0.00 -0.04 2.99 2.72 1xf7A33 PRO 2 HA 0.17 0.08 0.60 -0.51 4.44 4.78 1xf7A33 PRO 2 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1xf7A33 PRO 2 HB3 0.04 -0.01 0.20 -0.04 2.02 2.21 1xf7A33 PRO 2 HG2 -0.05 -0.02 0.02 -0.04 2.03 1.95 1xf7A33 PRO 2 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.03 1xf7A33 PRO 2 HD2 -0.04 0.05 0.20 -0.04 3.68 3.85 1xf7A33 PRO 2 HD3 0.00 0.11 0.17 -0.04 3.65 3.88 1xf7A33 PHE 3 H 0.31 0.44 0.20 -0.55 8.34 8.75 1xf7A33 PHE 3 HA 0.06 0.20 0.73 -0.75 4.62 4.86 1xf7A33 PHE 3 HB2 0.18 -0.10 -0.12 -0.04 3.15 3.07 1xf7A33 PHE 3 HB3 0.12 -0.03 0.02 -0.04 3.06 3.12 1xf7A33 PHE 3 HD2 0.04 -0.02 -0.35 -0.04 7.28 6.91 1xf7A33 PHE 3 HE2 -0.00 0.09 -0.00 -0.04 7.38 7.42 1xf7A33 PHE 3 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.23 1xf7A33 GLN 4 H 0.24 0.23 0.18 -0.55 8.47 8.58 1xf7A33 GLN 4 HA 0.19 0.26 0.94 -0.75 4.36 5.00 1xf7A33 GLN 4 HB2 0.05 0.05 -0.21 -0.04 2.15 2.00 1xf7A33 GLN 4 HB3 0.07 -0.02 -0.06 -0.04 2.02 1.97 1xf7A33 GLN 4 HG2 0.08 0.12 -0.14 -0.04 2.40 2.41 1xf7A33 GLN 4 HG3 0.05 0.05 -0.04 -0.04 2.39 2.41 1xf7A33 GLN 4 HE21 0.00 0.01 -0.22 -0.04 6.97 6.72 1xf7A33 GLN 4 HE22 0.00 0.01 -0.08 -0.04 7.69 7.59 1xf7A33 CYS 5 H 0.20 0.59 0.37 -0.55 8.50 9.12 1xf7A33 CYS 5 HA 0.20 0.15 0.76 -0.75 4.58 4.93 1xf7A33 CYS 5 HB2 0.42 0.15 0.10 -0.04 2.97 3.60 1xf7A33 CYS 5 HB3 0.27 -0.28 0.33 -0.04 2.97 3.25 1xf7A33 LYS 6 H 0.11 0.23 0.14 -0.55 8.42 8.34 1xf7A33 LYS 6 HA 0.05 0.22 0.69 -0.75 4.32 4.52 1xf7A33 LYS 6 HB2 0.04 0.01 0.13 -0.04 1.87 2.01 1xf7A33 LYS 6 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 1xf7A33 LYS 6 HG2 0.08 -0.00 -0.07 -0.04 1.46 1.43 1xf7A33 LYS 6 HG3 0.05 0.03 -0.00 -0.04 1.46 1.49 1xf7A33 LYS 6 HD2 0.06 0.05 -0.39 -0.04 1.69 1.37 1xf7A33 LYS 6 HD3 0.05 0.02 -0.17 -0.04 1.68 1.55 1xf7A33 LYS 6 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1xf7A33 LYS 6 HE3 0.03 0.02 -0.06 -0.04 2.99 2.93 1xf7A33 THR 7 H 0.06 -0.21 -0.53 -0.55 8.28 7.05 1xf7A33 THR 7 HA -0.08 0.26 0.80 -0.75 4.39 4.62 1xf7A33 THR 7 HB -0.22 -0.08 0.04 -0.04 4.32 4.02 1xf7A33 THR 7 HG23 -0.34 0.03 0.01 -0.04 1.22 0.88 1xf7A33 CYS 8 H 0.06 -0.29 0.05 -0.55 8.50 7.78 1xf7A33 CYS 8 HA -0.02 0.28 0.86 -0.75 4.58 4.95 1xf7A33 CYS 8 HB2 0.13 0.08 -0.03 -0.04 2.97 3.11 1xf7A33 CYS 8 HB3 0.09 0.04 -0.09 -0.04 2.97 2.98 1xf7A33 GLN 9 H 0.11 -0.29 0.16 -0.55 8.47 7.90 1xf7A33 GLN 9 HA 0.06 0.23 0.46 -0.75 4.36 4.35 1xf7A33 GLN 9 HB2 0.02 0.26 0.47 -0.04 2.15 2.85 1xf7A33 GLN 9 HB3 0.01 -0.04 0.21 -0.04 2.02 2.17 1xf7A33 GLN 9 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.32 1xf7A33 GLN 9 HG3 0.03 0.03 -0.00 -0.04 2.39 2.40 1xf7A33 GLN 9 HE21 0.04 0.28 0.03 -0.04 6.97 7.28 1xf7A33 GLN 9 HE22 0.01 0.00 -0.76 -0.04 7.69 6.90 1xf7A33 ARG 10 H 0.09 -0.06 0.32 -0.55 8.46 8.26 1xf7A33 ARG 10 HA -0.10 0.23 0.80 -0.75 4.34 4.51 1xf7A33 ARG 10 HB2 0.02 0.04 -0.07 -0.04 1.90 1.85 1xf7A33 ARG 10 HB3 -0.07 -0.09 0.04 -0.04 1.80 1.64 1xf7A33 ARG 10 HG2 -0.69 0.15 0.00 -0.04 1.67 1.09 1xf7A33 ARG 10 HG3 -0.20 0.03 0.10 -0.04 1.67 1.56 1xf7A33 ARG 10 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1xf7A33 ARG 10 HD3 -0.08 -0.04 -0.05 -0.04 3.22 3.00 1xf7A33 LYS 11 H -0.36 0.16 0.19 -0.55 8.42 7.86 1xf7A33 LYS 11 HA -0.11 0.22 1.15 -0.75 4.32 4.82 1xf7A33 LYS 11 HB2 -0.16 -0.05 0.09 -0.04 1.87 1.71 1xf7A33 LYS 11 HB3 -0.06 0.12 0.20 -0.04 1.79 2.01 1xf7A33 LYS 11 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.32 1xf7A33 LYS 11 HG3 -0.08 -0.07 -0.18 -0.04 1.46 1.09 1xf7A33 LYS 11 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 1xf7A33 LYS 11 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 1xf7A33 LYS 11 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1xf7A33 LYS 11 HE3 -0.01 -0.01 -0.16 -0.04 2.99 2.77 1xf7A33 PHE 12 H 0.13 0.64 0.32 -0.55 8.34 8.88 1xf7A33 PHE 12 HA 0.06 0.17 0.70 -0.75 4.62 4.80 1xf7A33 PHE 12 HB2 0.11 0.06 -0.05 -0.04 3.15 3.24 1xf7A33 PHE 12 HB3 0.12 -0.19 0.10 -0.04 3.06 3.05 1xf7A33 PHE 12 HD2 0.02 -0.03 -0.24 -0.04 7.28 6.99 1xf7A33 PHE 12 HE2 -0.18 -0.02 -0.15 -0.04 7.38 6.98 1xf7A33 PHE 12 HZ -1.46 -0.01 -0.13 -0.04 7.32 5.68 1xf7A33 SER 13 H 0.38 0.01 0.20 -0.55 8.46 8.51 1xf7A33 SER 13 HA 0.20 0.23 0.82 -0.75 4.49 4.99 1xf7A33 SER 13 HB2 0.13 0.08 0.02 -0.04 3.95 4.14 1xf7A33 SER 13 HB3 0.15 0.04 0.04 -0.04 3.93 4.11 1xf7A33 ARG 14 H 0.08 -0.12 0.18 -0.55 8.46 8.05 1xf7A33 ARG 14 HA -0.17 0.39 0.83 -0.75 4.34 4.63 1xf7A33 ARG 14 HB2 -1.21 -0.09 0.09 -0.04 1.90 0.64 1xf7A33 ARG 14 HB3 -0.47 -0.16 0.20 -0.04 1.80 1.33 1xf7A33 ARG 14 HG2 -0.15 0.14 -0.00 -0.04 1.67 1.62 1xf7A33 ARG 14 HG3 -0.22 -0.01 -0.21 -0.04 1.67 1.19 1xf7A33 ARG 14 HD2 -0.64 -0.01 0.00 -0.04 3.22 2.53 1xf7A33 ARG 14 HD3 -0.33 -0.04 0.03 -0.04 3.22 2.84 1xf7A33 SER 15 H -0.66 0.21 0.19 -0.55 8.46 7.66 1xf7A33 SER 15 HA -1.02 0.17 0.62 -0.75 4.49 3.52 1xf7A33 SER 15 HB2 -0.26 0.06 0.05 -0.04 3.95 3.75 1xf7A33 SER 15 HB3 -0.69 0.12 0.08 -0.04 3.93 3.40 1xf7A33 ASP 16 H -0.32 0.09 0.09 -0.55 8.40 7.71 1xf7A33 ASP 16 HA -0.11 0.14 0.42 -0.75 4.63 4.32 1xf7A33 ASP 16 HB2 -0.05 0.09 0.05 -0.04 2.71 2.77 1xf7A33 ASP 16 HB3 -0.11 0.04 0.12 -0.04 2.70 2.70 1xf7A33 HIS 17 H -0.22 -0.07 -0.47 -0.55 8.41 7.10 1xf7A33 HIS 17 HA -0.10 0.14 0.34 -0.75 4.63 4.25 1xf7A33 HIS 17 HB2 -0.06 0.01 0.05 -0.04 3.26 3.23 1xf7A33 HIS 17 HB3 0.04 0.10 -0.01 -0.04 3.20 3.28 1xf7A33 HIS 17 HD2 -0.05 0.01 -0.12 -0.04 6.97 6.77 1xf7A33 HIS 17 HE1 0.03 0.09 0.01 -0.04 7.75 7.83 1xf7A33 LEU 18 H -0.21 0.24 -0.26 -0.55 8.37 7.59 1xf7A33 LEU 18 HA -1.15 0.00 0.21 -0.75 4.35 2.66 1xf7A33 LEU 18 HB2 -0.04 0.02 0.04 -0.04 1.64 1.61 1xf7A33 LEU 18 HB3 -0.20 0.13 0.15 -0.04 1.64 1.68 1xf7A33 LEU 18 HG -0.04 -0.01 -0.32 -0.04 1.64 1.23 1xf7A33 LEU 18 HD13 0.09 -0.05 -0.27 -0.04 0.93 0.66 1xf7A33 LEU 18 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 1xf7A33 LYS 19 H -0.17 0.55 -0.26 -0.55 8.42 7.99 1xf7A33 LYS 19 HA -0.07 -0.03 0.35 -0.75 4.32 3.82 1xf7A33 LYS 19 HB2 -0.08 0.00 0.09 -0.04 1.87 1.85 1xf7A33 LYS 19 HB3 -0.08 0.07 0.17 -0.04 1.79 1.90 1xf7A33 LYS 19 HG2 -0.05 0.06 -0.27 -0.04 1.46 1.15 1xf7A33 LYS 19 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 1xf7A33 LYS 19 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.59 1xf7A33 LYS 19 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1xf7A33 LYS 19 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1xf7A33 LYS 19 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1xf7A33 THR 20 H -0.09 0.50 -0.04 -0.55 8.28 8.10 1xf7A33 THR 20 HA -0.06 0.01 0.33 -0.75 4.39 3.91 1xf7A33 THR 20 HB -0.06 0.07 0.14 -0.04 4.32 4.42 1xf7A33 THR 20 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 1xf7A33 HIS 21 H -0.14 0.47 -0.44 -0.55 8.41 7.74 1xf7A33 HIS 21 HA -0.12 0.04 0.37 -0.75 4.63 4.16 1xf7A33 HIS 21 HB2 -0.30 -0.05 -0.01 -0.04 3.26 2.86 1xf7A33 HIS 21 HB3 -0.75 0.14 0.12 -0.04 3.20 2.67 1xf7A33 HIS 21 HD2 0.02 -0.04 -0.05 -0.04 6.97 6.85 1xf7A33 HIS 21 HE1 0.15 0.02 -0.08 -0.04 7.75 7.79 1xf7A33 THR 22 H -0.08 0.70 0.12 -0.55 8.28 8.47 1xf7A33 THR 22 HA -0.15 -0.07 0.40 -0.75 4.39 3.81 1xf7A33 THR 22 HB -0.00 0.12 0.07 -0.04 4.32 4.47 1xf7A33 THR 22 HG23 0.14 -0.04 0.05 -0.04 1.22 1.33 1xf7A33 ARG 23 H -0.14 0.54 -0.67 -0.55 8.46 7.64 1xf7A33 ARG 23 HA -0.06 -0.11 0.50 -0.75 4.34 3.91 1xf7A33 ARG 23 HB2 -0.06 -0.03 -0.01 -0.04 1.90 1.75 1xf7A33 ARG 23 HB3 -0.08 0.21 0.09 -0.04 1.80 1.97 1xf7A33 ARG 23 HG2 -0.05 0.14 0.02 -0.04 1.67 1.75 1xf7A33 ARG 23 HG3 -0.04 -0.14 -0.06 -0.04 1.67 1.39 1xf7A33 ARG 23 HD2 -0.03 -0.09 -0.05 -0.04 3.22 3.01 1xf7A33 ARG 23 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1xf7A33 THR 24 H -0.27 0.05 -0.97 -0.55 8.28 6.54 1xf7A33 THR 24 HA -0.13 0.15 0.69 -0.75 4.39 4.35 1xf7A33 THR 24 HB -0.27 0.11 0.01 -0.04 4.32 4.13 1xf7A33 THR 24 HG23 -0.76 -0.06 -0.12 -0.04 1.22 0.24 1xf7A33 HIS 25 H -0.25 0.13 0.17 -0.55 8.41 7.93 1xf7A33 HIS 25 HA -0.03 0.14 0.59 -0.75 4.63 4.57 1xf7A33 HIS 25 HB2 -0.04 0.04 0.21 -0.04 3.26 3.44 1xf7A33 HIS 25 HB3 -0.01 0.02 0.04 -0.04 3.20 3.20 1xf7A33 HIS 25 HD2 -0.03 -0.05 0.10 -0.04 6.97 6.96 1xf7A33 HIS 25 HE1 0.08 0.02 -0.09 -0.04 7.75 7.73 1xf7A33 THR 26 H 0.03 0.24 0.18 -0.55 8.28 8.18 1xf7A33 THR 26 HA 0.02 0.11 0.49 -0.75 4.39 4.26 1xf7A33 THR 26 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1xf7A33 THR 26 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.11 1xf7A33 GLY 27 H -0.03 0.03 -0.37 -0.55 8.43 7.52 1xf7A33 GLY 27 HA2 -0.03 0.12 0.12 -0.51 4.01 3.71 1xf7A33 GLY 27 HA3 -0.01 0.17 0.57 -0.51 4.01 4.22 1xf7A33 GLU 28 H -0.01 0.20 -0.55 -0.55 8.60 7.69 1xf7A33 GLU 28 HA -0.01 -0.02 0.23 -0.75 4.29 3.73 1xf7A33 GLU 28 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1xf7A33 GLU 28 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1xf7A33 GLU 28 HG2 -0.02 -0.18 -0.27 -0.04 2.34 1.82 1xf7A33 GLU 28 HG3 -0.02 0.22 -0.17 -0.04 2.34 2.32 1xf7A33 LYS 29 H -0.01 -0.01 -0.20 -0.55 8.42 7.64 1xf7A33 LYS 29 HA -0.01 -0.02 0.17 -0.75 4.32 3.71 1xf7A33 LYS 29 HB2 -0.01 0.21 0.38 -0.04 1.87 2.40 1xf7A33 LYS 29 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 1xf7A33 LYS 29 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.28 1xf7A33 LYS 29 HG3 -0.01 -0.08 -0.61 -0.04 1.46 0.72 1xf7A33 LYS 29 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 1xf7A33 LYS 29 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1xf7A33 LYS 29 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1xf7A33 LYS 29 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90