============================================================================= 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 -3.571 7.378 -4.541 -99.200 -91.000 PHE 12 1.000 -1.939 1.296 1.054 -99.200 -91.000 HIS 17 0.900 2.172 7.667 1.267 -99.200 -91.000 HIS 21 0.900 -0.093 -2.699 0.943 -99.200 -91.000 HIS 25 0.900 -0.314 -7.445 -0.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A22 LYS 1 HA -0.04 -0.04 0.20 -0.75 4.32 3.69 1xf7A22 LYS 1 HB2 0.08 -0.03 0.16 -0.04 1.87 2.04 1xf7A22 LYS 1 HB3 0.04 -0.03 0.11 -0.04 1.79 1.88 1xf7A22 LYS 1 HG2 -0.00 0.00 0.06 -0.04 1.46 1.48 1xf7A22 LYS 1 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 1xf7A22 LYS 1 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1xf7A22 LYS 1 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1xf7A22 LYS 1 HE2 0.06 0.01 0.05 -0.04 2.99 3.06 1xf7A22 LYS 1 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1xf7A22 PRO 2 HA 0.18 0.19 0.67 -0.51 4.44 4.97 1xf7A22 PRO 2 HB2 0.03 0.00 0.12 -0.04 2.28 2.39 1xf7A22 PRO 2 HB3 0.03 -0.00 0.13 -0.04 2.02 2.13 1xf7A22 PRO 2 HG2 -0.05 -0.02 -0.03 -0.04 2.03 1.89 1xf7A22 PRO 2 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.02 1xf7A22 PRO 2 HD2 -0.07 0.01 0.17 -0.04 3.68 3.76 1xf7A22 PRO 2 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 1xf7A22 PHE 3 H 0.30 0.44 0.23 -0.55 8.34 8.76 1xf7A22 PHE 3 HA 0.06 0.19 0.73 -0.75 4.62 4.85 1xf7A22 PHE 3 HB2 0.21 -0.14 -0.15 -0.04 3.15 3.03 1xf7A22 PHE 3 HB3 0.14 -0.02 -0.00 -0.04 3.06 3.15 1xf7A22 PHE 3 HD2 0.05 0.01 -0.38 -0.04 7.28 6.92 1xf7A22 PHE 3 HE2 0.00 0.13 -0.05 -0.04 7.38 7.42 1xf7A22 PHE 3 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 1xf7A22 GLN 4 H 0.23 0.21 0.17 -0.55 8.47 8.53 1xf7A22 GLN 4 HA 0.13 0.24 0.93 -0.75 4.36 4.91 1xf7A22 GLN 4 HB2 0.04 0.04 -0.20 -0.04 2.15 2.00 1xf7A22 GLN 4 HB3 0.07 -0.02 -0.04 -0.04 2.02 1.99 1xf7A22 GLN 4 HG2 0.03 0.00 -0.08 -0.04 2.40 2.31 1xf7A22 GLN 4 HG3 0.07 0.10 -0.15 -0.04 2.39 2.37 1xf7A22 GLN 4 HE21 -0.03 -0.02 -0.23 -0.04 6.97 6.65 1xf7A22 GLN 4 HE22 0.00 -0.00 -0.10 -0.04 7.69 7.55 1xf7A22 CYS 5 H 0.16 0.48 0.33 -0.55 8.50 8.93 1xf7A22 CYS 5 HA 0.22 0.17 0.84 -0.75 4.58 5.05 1xf7A22 CYS 5 HB2 0.47 0.15 0.09 -0.04 2.97 3.64 1xf7A22 CYS 5 HB3 0.26 -0.40 0.35 -0.04 2.97 3.14 1xf7A22 LYS 6 H 0.12 0.23 0.11 -0.55 8.42 8.32 1xf7A22 LYS 6 HA 0.05 0.22 0.66 -0.75 4.32 4.50 1xf7A22 LYS 6 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 1xf7A22 LYS 6 HB3 0.05 0.03 -0.00 -0.04 1.79 1.83 1xf7A22 LYS 6 HG2 0.08 -0.03 0.08 -0.04 1.46 1.54 1xf7A22 LYS 6 HG3 0.05 0.02 -0.06 -0.04 1.46 1.43 1xf7A22 LYS 6 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1xf7A22 LYS 6 HD3 0.04 -0.00 0.01 -0.04 1.68 1.70 1xf7A22 LYS 6 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 1xf7A22 LYS 6 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1xf7A22 THR 7 H 0.08 -0.17 -0.54 -0.55 8.28 7.10 1xf7A22 THR 7 HA -0.06 0.27 0.81 -0.75 4.39 4.65 1xf7A22 THR 7 HB -0.10 -0.08 0.02 -0.04 4.32 4.12 1xf7A22 THR 7 HG23 -0.20 0.03 0.01 -0.04 1.22 1.02 1xf7A22 CYS 8 H 0.07 -0.26 0.05 -0.55 8.50 7.82 1xf7A22 CYS 8 HA -0.04 0.29 0.87 -0.75 4.58 4.94 1xf7A22 CYS 8 HB2 0.12 0.09 -0.05 -0.04 2.97 3.09 1xf7A22 CYS 8 HB3 0.04 0.04 -0.08 -0.04 2.97 2.93 1xf7A22 GLN 9 H 0.12 -0.28 0.16 -0.55 8.47 7.92 1xf7A22 GLN 9 HA 0.06 0.24 0.44 -0.75 4.36 4.35 1xf7A22 GLN 9 HB2 0.02 0.16 0.50 -0.04 2.15 2.79 1xf7A22 GLN 9 HB3 0.01 -0.03 0.22 -0.04 2.02 2.17 1xf7A22 GLN 9 HG2 0.02 -0.02 -0.53 -0.04 2.40 1.83 1xf7A22 GLN 9 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 1xf7A22 GLN 9 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.90 1xf7A22 GLN 9 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1xf7A22 ARG 10 H 0.10 -0.08 0.31 -0.55 8.46 8.23 1xf7A22 ARG 10 HA -0.12 0.24 0.85 -0.75 4.34 4.55 1xf7A22 ARG 10 HB2 -0.00 0.02 -0.02 -0.04 1.90 1.86 1xf7A22 ARG 10 HB3 -0.17 -0.08 0.02 -0.04 1.80 1.53 1xf7A22 ARG 10 HG2 -0.89 0.23 0.02 -0.04 1.67 1.00 1xf7A22 ARG 10 HG3 -0.25 0.01 0.13 -0.04 1.67 1.52 1xf7A22 ARG 10 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 1xf7A22 ARG 10 HD3 -0.15 -0.04 -0.05 -0.04 3.22 2.94 1xf7A22 LYS 11 H -0.39 0.16 0.19 -0.55 8.42 7.83 1xf7A22 LYS 11 HA -0.14 0.22 1.07 -0.75 4.32 4.71 1xf7A22 LYS 11 HB2 -0.07 0.13 0.22 -0.04 1.87 2.10 1xf7A22 LYS 11 HB3 -0.10 -0.03 0.04 -0.04 1.79 1.66 1xf7A22 LYS 11 HG2 -0.21 -0.09 0.12 -0.04 1.46 1.25 1xf7A22 LYS 11 HG3 -0.19 0.01 -0.16 -0.04 1.46 1.07 1xf7A22 LYS 11 HD2 -0.07 0.00 0.01 -0.04 1.69 1.59 1xf7A22 LYS 11 HD3 -0.08 -0.02 -0.00 -0.04 1.68 1.54 1xf7A22 LYS 11 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 1xf7A22 LYS 11 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1xf7A22 PHE 12 H 0.11 0.55 0.28 -0.55 8.34 8.72 1xf7A22 PHE 12 HA 0.05 0.17 0.68 -0.75 4.62 4.77 1xf7A22 PHE 12 HB2 0.10 0.07 -0.07 -0.04 3.15 3.21 1xf7A22 PHE 12 HB3 0.07 -0.21 0.10 -0.04 3.06 2.98 1xf7A22 PHE 12 HD2 0.01 -0.03 -0.25 -0.04 7.28 6.97 1xf7A22 PHE 12 HE2 -0.19 -0.02 -0.17 -0.04 7.38 6.96 1xf7A22 PHE 12 HZ -1.63 -0.02 -0.14 -0.04 7.32 5.49 1xf7A22 SER 13 H 0.36 -0.02 0.20 -0.55 8.46 8.45 1xf7A22 SER 13 HA 0.22 0.27 0.85 -0.75 4.49 5.08 1xf7A22 SER 13 HB2 0.14 0.07 0.03 -0.04 3.95 4.14 1xf7A22 SER 13 HB3 0.15 0.04 0.01 -0.04 3.93 4.09 1xf7A22 ARG 14 H 0.05 -0.13 0.19 -0.55 8.46 8.01 1xf7A22 ARG 14 HA -0.40 0.39 0.83 -0.75 4.34 4.41 1xf7A22 ARG 14 HB2 -1.33 -0.09 0.09 -0.04 1.90 0.53 1xf7A22 ARG 14 HB3 -0.54 -0.20 0.23 -0.04 1.80 1.25 1xf7A22 ARG 14 HG2 -0.19 0.15 0.01 -0.04 1.67 1.61 1xf7A22 ARG 14 HG3 -0.25 0.00 -0.20 -0.04 1.67 1.18 1xf7A22 ARG 14 HD2 -0.60 0.00 0.00 -0.04 3.22 2.59 1xf7A22 ARG 14 HD3 -0.38 -0.07 0.04 -0.04 3.22 2.78 1xf7A22 SER 15 H -0.64 0.19 0.19 -0.55 8.46 7.66 1xf7A22 SER 15 HA -0.75 0.19 0.69 -0.75 4.49 3.86 1xf7A22 SER 15 HB2 -0.12 0.06 0.04 -0.04 3.95 3.89 1xf7A22 SER 15 HB3 -0.26 0.11 0.06 -0.04 3.93 3.80 1xf7A22 ASP 16 H -0.31 0.09 0.13 -0.55 8.40 7.76 1xf7A22 ASP 16 HA -0.10 0.14 0.43 -0.75 4.63 4.35 1xf7A22 ASP 16 HB2 -0.05 0.09 0.06 -0.04 2.71 2.78 1xf7A22 ASP 16 HB3 -0.11 0.04 0.13 -0.04 2.70 2.72 1xf7A22 HIS 17 H -0.25 -0.06 -0.44 -0.55 8.41 7.11 1xf7A22 HIS 17 HA -0.12 0.13 0.33 -0.75 4.63 4.22 1xf7A22 HIS 17 HB2 -0.15 0.02 -0.01 -0.04 3.26 3.08 1xf7A22 HIS 17 HB3 -0.03 0.09 -0.02 -0.04 3.20 3.20 1xf7A22 HIS 17 HD2 -0.07 -0.00 -0.12 -0.04 6.97 6.74 1xf7A22 HIS 17 HE1 0.01 0.09 0.00 -0.04 7.75 7.81 1xf7A22 LEU 18 H -0.27 0.18 -0.34 -0.55 8.37 7.40 1xf7A22 LEU 18 HA -0.97 0.00 0.23 -0.75 4.35 2.86 1xf7A22 LEU 18 HB2 -0.12 0.04 0.09 -0.04 1.64 1.61 1xf7A22 LEU 18 HB3 -0.15 0.15 0.14 -0.04 1.64 1.74 1xf7A22 LEU 18 HG -0.02 -0.02 -0.18 -0.04 1.64 1.37 1xf7A22 LEU 18 HD13 0.07 -0.05 -0.15 -0.04 0.93 0.77 1xf7A22 LEU 18 HD23 0.16 -0.00 0.04 -0.04 0.89 1.04 1xf7A22 LYS 19 H -0.14 0.45 -0.31 -0.55 8.42 7.86 1xf7A22 LYS 19 HA -0.06 -0.01 0.40 -0.75 4.32 3.89 1xf7A22 LYS 19 HB2 -0.07 0.07 0.15 -0.04 1.87 1.98 1xf7A22 LYS 19 HB3 -0.05 0.01 -0.04 -0.04 1.79 1.67 1xf7A22 LYS 19 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1xf7A22 LYS 19 HG3 -0.06 0.05 0.03 -0.04 1.46 1.44 1xf7A22 LYS 19 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 1xf7A22 LYS 19 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 1xf7A22 LYS 19 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xf7A22 LYS 19 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1xf7A22 THR 20 H -0.09 0.51 -0.07 -0.55 8.28 8.08 1xf7A22 THR 20 HA -0.06 0.00 0.35 -0.75 4.39 3.93 1xf7A22 THR 20 HB -0.07 0.05 0.13 -0.04 4.32 4.39 1xf7A22 THR 20 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 1xf7A22 HIS 21 H -0.14 0.49 -0.35 -0.55 8.41 7.87 1xf7A22 HIS 21 HA -0.12 0.04 0.33 -0.75 4.63 4.13 1xf7A22 HIS 21 HB2 -0.41 -0.04 -0.02 -0.04 3.26 2.76 1xf7A22 HIS 21 HB3 -0.66 0.15 0.12 -0.04 3.20 2.77 1xf7A22 HIS 21 HD2 0.05 -0.02 -0.08 -0.04 6.97 6.87 1xf7A22 HIS 21 HE1 0.14 0.03 -0.09 -0.04 7.75 7.79 1xf7A22 THR 22 H -0.12 0.66 0.06 -0.55 8.28 8.34 1xf7A22 THR 22 HA -0.25 -0.08 0.37 -0.75 4.39 3.69 1xf7A22 THR 22 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 1xf7A22 THR 22 HG23 0.10 0.01 0.05 -0.04 1.22 1.35 1xf7A22 ARG 23 H -0.18 0.40 -1.08 -0.55 8.46 7.05 1xf7A22 ARG 23 HA -0.09 -0.04 0.65 -0.75 4.34 4.11 1xf7A22 ARG 23 HB2 -0.07 0.00 0.05 -0.04 1.90 1.83 1xf7A22 ARG 23 HB3 -0.09 0.24 0.19 -0.04 1.80 2.10 1xf7A22 ARG 23 HG2 -0.06 0.05 0.21 -0.04 1.67 1.83 1xf7A22 ARG 23 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.58 1xf7A22 ARG 23 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.12 1xf7A22 ARG 23 HD3 -0.04 0.02 0.07 -0.04 3.22 3.23 1xf7A22 THR 24 H -0.33 -0.02 -1.00 -0.55 8.28 6.38 1xf7A22 THR 24 HA -0.15 0.26 0.56 -0.75 4.39 4.31 1xf7A22 THR 24 HB -0.71 0.00 -0.01 -0.04 4.32 3.57 1xf7A22 THR 24 HG23 -0.12 -0.03 0.03 -0.04 1.22 1.06 1xf7A22 HIS 25 H -0.22 0.04 0.09 -0.55 8.41 7.77 1xf7A22 HIS 25 HA -0.03 0.20 0.77 -0.75 4.63 4.82 1xf7A22 HIS 25 HB2 -0.05 0.05 0.18 -0.04 3.26 3.40 1xf7A22 HIS 25 HB3 -0.01 0.05 0.03 -0.04 3.20 3.22 1xf7A22 HIS 25 HD2 -0.01 0.12 -0.11 -0.04 6.97 6.93 1xf7A22 HIS 25 HE1 0.38 -0.14 -0.08 -0.04 7.75 7.87 1xf7A22 THR 26 H 0.01 0.20 0.27 -0.55 8.28 8.22 1xf7A22 THR 26 HA 0.02 0.20 0.74 -0.75 4.39 4.60 1xf7A22 THR 26 HB 0.00 0.02 0.09 -0.04 4.32 4.39 1xf7A22 THR 26 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.21 1xf7A22 GLY 27 H -0.05 -0.12 -0.35 -0.55 8.43 7.36 1xf7A22 GLY 27 HA2 -0.02 0.20 0.71 -0.51 4.01 4.39 1xf7A22 GLY 27 HA3 -0.04 0.08 0.26 -0.51 4.01 3.79 1xf7A22 GLU 28 H -0.01 0.24 -0.53 -0.55 8.60 7.75 1xf7A22 GLU 28 HA -0.02 0.17 0.66 -0.75 4.29 4.35 1xf7A22 GLU 28 HB2 -0.03 0.11 -0.42 -0.04 2.09 1.72 1xf7A22 GLU 28 HB3 0.00 0.04 -0.25 -0.04 1.99 1.75 1xf7A22 GLU 28 HG2 0.00 -0.09 0.00 -0.04 2.34 2.21 1xf7A22 GLU 28 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.37 1xf7A22 LYS 29 H -0.00 0.12 0.01 -0.55 8.42 8.00 1xf7A22 LYS 29 HA -0.00 0.04 0.13 -0.75 4.32 3.73 1xf7A22 LYS 29 HB2 0.01 0.02 -0.05 -0.04 1.87 1.80 1xf7A22 LYS 29 HB3 0.00 0.03 0.04 -0.04 1.79 1.81 1xf7A22 LYS 29 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1xf7A22 LYS 29 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1xf7A22 LYS 29 HD2 -0.00 -0.03 0.09 -0.04 1.69 1.71 1xf7A22 LYS 29 HD3 0.00 0.02 0.04 -0.04 1.68 1.71 1xf7A22 LYS 29 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 1xf7A22 LYS 29 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97