============================================================================= 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 -2.754 6.922 -4.896 -99.200 -91.000 PHE 12 1.000 -2.036 1.465 1.474 -99.200 -91.000 HIS 17 0.900 2.378 7.161 2.327 -99.200 -91.000 HIS 21 0.900 -0.001 -2.588 1.859 -99.200 -91.000 HIS 25 0.900 -0.120 -7.787 0.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A29 LYS 1 HA -0.21 -0.04 0.17 -0.75 4.32 3.49 1xf7A29 LYS 1 HB2 0.17 0.16 0.22 -0.04 1.87 2.37 1xf7A29 LYS 1 HB3 0.04 -0.10 0.02 -0.04 1.79 1.71 1xf7A29 LYS 1 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 1xf7A29 LYS 1 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 1xf7A29 LYS 1 HD2 0.11 0.01 0.08 -0.04 1.69 1.85 1xf7A29 LYS 1 HD3 0.17 -0.07 0.05 -0.04 1.68 1.79 1xf7A29 LYS 1 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 1xf7A29 LYS 1 HE3 0.05 -0.03 0.03 -0.04 2.99 3.00 1xf7A29 PRO 2 HA -0.04 0.19 0.74 -0.51 4.44 4.82 1xf7A29 PRO 2 HB2 -0.10 -0.04 0.03 -0.04 2.28 2.13 1xf7A29 PRO 2 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1xf7A29 PRO 2 HG2 -0.08 -0.01 0.07 -0.04 2.03 1.97 1xf7A29 PRO 2 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 1xf7A29 PRO 2 HD2 -0.22 0.02 0.18 -0.04 3.68 3.62 1xf7A29 PRO 2 HD3 -0.13 0.24 0.18 -0.04 3.65 3.90 1xf7A29 PHE 3 H 0.17 0.50 0.30 -0.55 8.34 8.76 1xf7A29 PHE 3 HA 0.07 0.15 0.78 -0.75 4.62 4.86 1xf7A29 PHE 3 HB2 0.20 -0.10 -0.02 -0.04 3.15 3.19 1xf7A29 PHE 3 HB3 0.13 -0.03 -0.01 -0.04 3.06 3.11 1xf7A29 PHE 3 HD2 0.06 0.02 -0.37 -0.04 7.28 6.95 1xf7A29 PHE 3 HE2 0.01 0.15 -0.13 -0.04 7.38 7.38 1xf7A29 PHE 3 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.17 1xf7A29 GLN 4 H 0.21 0.21 0.16 -0.55 8.47 8.49 1xf7A29 GLN 4 HA 0.13 0.19 0.84 -0.75 4.36 4.76 1xf7A29 GLN 4 HB2 0.04 0.04 -0.18 -0.04 2.15 2.02 1xf7A29 GLN 4 HB3 0.07 -0.01 -0.04 -0.04 2.02 2.01 1xf7A29 GLN 4 HG2 0.03 0.01 -0.12 -0.04 2.40 2.29 1xf7A29 GLN 4 HG3 0.07 0.09 -0.34 -0.04 2.39 2.18 1xf7A29 GLN 4 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 1xf7A29 GLN 4 HE22 -0.01 0.11 -0.15 -0.04 7.69 7.61 1xf7A29 CYS 5 H 0.13 0.29 0.20 -0.55 8.50 8.58 1xf7A29 CYS 5 HA 0.21 0.16 0.81 -0.75 4.58 5.01 1xf7A29 CYS 5 HB2 0.43 0.17 0.10 -0.04 2.97 3.63 1xf7A29 CYS 5 HB3 0.22 -0.32 0.27 -0.04 2.97 3.10 1xf7A29 LYS 6 H 0.11 0.24 0.14 -0.55 8.42 8.36 1xf7A29 LYS 6 HA 0.04 0.19 0.68 -0.75 4.32 4.48 1xf7A29 LYS 6 HB2 0.04 0.03 0.10 -0.04 1.87 2.01 1xf7A29 LYS 6 HB3 0.03 0.05 0.17 -0.04 1.79 2.00 1xf7A29 LYS 6 HG2 0.07 0.01 -0.06 -0.04 1.46 1.44 1xf7A29 LYS 6 HG3 0.05 0.03 -0.01 -0.04 1.46 1.49 1xf7A29 LYS 6 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 1xf7A29 LYS 6 HD3 0.06 0.01 -0.48 -0.04 1.68 1.22 1xf7A29 LYS 6 HE2 0.07 0.05 -0.15 -0.04 2.99 2.92 1xf7A29 LYS 6 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1xf7A29 THR 7 H 0.06 -0.20 -0.42 -0.55 8.28 7.18 1xf7A29 THR 7 HA -0.09 0.27 0.89 -0.75 4.39 4.71 1xf7A29 THR 7 HB -0.28 -0.16 0.06 -0.04 4.32 3.90 1xf7A29 THR 7 HG23 -0.61 0.03 0.01 -0.04 1.22 0.61 1xf7A29 CYS 8 H 0.07 -0.14 0.03 -0.55 8.50 7.90 1xf7A29 CYS 8 HA 0.01 0.28 0.78 -0.75 4.58 4.89 1xf7A29 CYS 8 HB2 0.12 0.06 0.11 -0.04 2.97 3.22 1xf7A29 CYS 8 HB3 0.11 0.05 -0.11 -0.04 2.97 2.99 1xf7A29 GLN 9 H 0.05 0.01 -0.06 -0.55 8.47 7.93 1xf7A29 GLN 9 HA 0.04 0.16 0.41 -0.75 4.36 4.22 1xf7A29 GLN 9 HB2 0.01 0.14 -0.07 -0.04 2.15 2.20 1xf7A29 GLN 9 HB3 0.00 -0.02 0.15 -0.04 2.02 2.11 1xf7A29 GLN 9 HG2 0.01 -0.04 -0.25 -0.04 2.40 2.08 1xf7A29 GLN 9 HG3 0.01 0.01 -0.07 -0.04 2.39 2.29 1xf7A29 GLN 9 HE21 0.02 -0.10 -0.08 -0.04 6.97 6.78 1xf7A29 GLN 9 HE22 0.03 -0.04 0.04 -0.04 7.69 7.67 1xf7A29 ARG 10 H 0.07 -0.02 0.04 -0.55 8.46 7.99 1xf7A29 ARG 10 HA -0.14 0.19 0.83 -0.75 4.34 4.47 1xf7A29 ARG 10 HB2 0.02 0.10 -0.15 -0.04 1.90 1.84 1xf7A29 ARG 10 HB3 -0.01 -0.13 0.04 -0.04 1.80 1.66 1xf7A29 ARG 10 HG2 -0.78 0.05 -0.15 -0.04 1.67 0.75 1xf7A29 ARG 10 HG3 -0.26 0.04 0.06 -0.04 1.67 1.46 1xf7A29 ARG 10 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.04 1xf7A29 ARG 10 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1xf7A29 LYS 11 H -0.30 0.17 0.17 -0.55 8.42 7.90 1xf7A29 LYS 11 HA -0.08 0.22 1.01 -0.75 4.32 4.72 1xf7A29 LYS 11 HB2 -0.04 0.12 0.19 -0.04 1.87 2.10 1xf7A29 LYS 11 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 1xf7A29 LYS 11 HG2 -0.17 -0.06 0.12 -0.04 1.46 1.32 1xf7A29 LYS 11 HG3 -0.15 -0.00 -0.11 -0.04 1.46 1.15 1xf7A29 LYS 11 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.62 1xf7A29 LYS 11 HD3 -0.06 0.00 -0.00 -0.04 1.68 1.58 1xf7A29 LYS 11 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1xf7A29 LYS 11 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 1xf7A29 PHE 12 H 0.17 0.62 0.36 -0.55 8.34 8.93 1xf7A29 PHE 12 HA 0.07 0.16 0.76 -0.75 4.62 4.85 1xf7A29 PHE 12 HB2 0.13 0.06 0.01 -0.04 3.15 3.31 1xf7A29 PHE 12 HB3 0.11 -0.20 0.14 -0.04 3.06 3.07 1xf7A29 PHE 12 HD2 0.02 -0.03 -0.17 -0.04 7.28 7.06 1xf7A29 PHE 12 HE2 -0.20 0.00 -0.14 -0.04 7.38 7.00 1xf7A29 PHE 12 HZ -1.31 -0.01 -0.14 -0.04 7.32 5.83 1xf7A29 SER 13 H 0.32 0.02 0.22 -0.55 8.46 8.47 1xf7A29 SER 13 HA 0.20 0.30 0.79 -0.75 4.49 5.04 1xf7A29 SER 13 HB2 0.10 0.06 0.07 -0.04 3.95 4.14 1xf7A29 SER 13 HB3 0.11 0.01 0.05 -0.04 3.93 4.07 1xf7A29 ARG 14 H 0.12 -0.11 0.17 -0.55 8.46 8.09 1xf7A29 ARG 14 HA -0.04 0.33 0.86 -0.75 4.34 4.74 1xf7A29 ARG 14 HB2 -0.68 -0.09 0.08 -0.04 1.90 1.16 1xf7A29 ARG 14 HB3 -0.36 -0.11 0.15 -0.04 1.80 1.44 1xf7A29 ARG 14 HG2 -0.13 0.12 -0.01 -0.04 1.67 1.61 1xf7A29 ARG 14 HG3 -0.14 -0.03 -0.29 -0.04 1.67 1.17 1xf7A29 ARG 14 HD2 -1.08 -0.03 0.00 -0.04 3.22 2.08 1xf7A29 ARG 14 HD3 -0.41 -0.01 0.01 -0.04 3.22 2.77 1xf7A29 SER 15 H -0.53 0.21 0.18 -0.55 8.46 7.78 1xf7A29 SER 15 HA -1.33 0.17 0.56 -0.75 4.49 3.14 1xf7A29 SER 15 HB2 -0.23 0.06 0.02 -0.04 3.95 3.75 1xf7A29 SER 15 HB3 -0.45 0.12 0.06 -0.04 3.93 3.61 1xf7A29 ASP 16 H -0.28 0.08 0.07 -0.55 8.40 7.72 1xf7A29 ASP 16 HA -0.11 0.12 0.38 -0.75 4.63 4.27 1xf7A29 ASP 16 HB2 -0.03 0.08 -0.02 -0.04 2.71 2.70 1xf7A29 ASP 16 HB3 -0.08 0.07 0.10 -0.04 2.70 2.74 1xf7A29 HIS 17 H -0.19 -0.06 -0.51 -0.55 8.41 7.11 1xf7A29 HIS 17 HA -0.16 0.14 0.37 -0.75 4.63 4.22 1xf7A29 HIS 17 HB2 -0.11 -0.05 0.07 -0.04 3.26 3.14 1xf7A29 HIS 17 HB3 -0.12 0.09 -0.04 -0.04 3.20 3.09 1xf7A29 HIS 17 HD2 0.09 -0.05 0.06 -0.04 6.97 7.02 1xf7A29 HIS 17 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.72 1xf7A29 LEU 18 H -0.26 0.31 -0.19 -0.55 8.37 7.69 1xf7A29 LEU 18 HA -0.89 0.01 0.23 -0.75 4.35 2.94 1xf7A29 LEU 18 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 1xf7A29 LEU 18 HB3 -0.22 0.08 0.15 -0.04 1.64 1.62 1xf7A29 LEU 18 HG 0.01 -0.03 -0.36 -0.04 1.64 1.22 1xf7A29 LEU 18 HD13 0.25 -0.02 -0.27 -0.04 0.93 0.84 1xf7A29 LEU 18 HD23 0.18 -0.01 0.00 -0.04 0.89 1.03 1xf7A29 LYS 19 H -0.17 0.58 -0.27 -0.55 8.42 8.00 1xf7A29 LYS 19 HA -0.05 -0.02 0.36 -0.75 4.32 3.86 1xf7A29 LYS 19 HB2 -0.09 0.05 0.13 -0.04 1.87 1.92 1xf7A29 LYS 19 HB3 -0.05 -0.00 -0.02 -0.04 1.79 1.68 1xf7A29 LYS 19 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.32 1xf7A29 LYS 19 HG3 -0.10 0.09 -0.03 -0.04 1.46 1.39 1xf7A29 LYS 19 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1xf7A29 LYS 19 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1xf7A29 LYS 19 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1xf7A29 LYS 19 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1xf7A29 THR 20 H -0.10 0.47 -0.03 -0.55 8.28 8.07 1xf7A29 THR 20 HA -0.07 -0.01 0.35 -0.75 4.39 3.90 1xf7A29 THR 20 HB -0.10 0.05 0.13 -0.04 4.32 4.36 1xf7A29 THR 20 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.07 1xf7A29 HIS 21 H -0.16 0.52 -0.41 -0.55 8.41 7.83 1xf7A29 HIS 21 HA -0.15 0.01 0.38 -0.75 4.63 4.11 1xf7A29 HIS 21 HB2 -0.48 -0.05 -0.02 -0.04 3.26 2.68 1xf7A29 HIS 21 HB3 -0.62 0.16 0.12 -0.04 3.20 2.82 1xf7A29 HIS 21 HD2 0.13 -0.04 -0.10 -0.04 6.97 6.92 1xf7A29 HIS 21 HE1 0.10 0.02 -0.07 -0.04 7.75 7.76 1xf7A29 THR 22 H 0.01 0.67 0.11 -0.55 8.28 8.53 1xf7A29 THR 22 HA 0.07 -0.06 0.31 -0.75 4.39 3.95 1xf7A29 THR 22 HB 0.07 -0.05 -0.09 -0.04 4.32 4.21 1xf7A29 THR 22 HG23 0.22 -0.02 0.05 -0.04 1.22 1.44 1xf7A29 ARG 23 H -0.06 0.70 -0.25 -0.55 8.46 8.29 1xf7A29 ARG 23 HA -0.03 -0.08 0.29 -0.75 4.34 3.76 1xf7A29 ARG 23 HB2 -0.06 0.07 0.02 -0.04 1.90 1.89 1xf7A29 ARG 23 HB3 -0.08 0.22 0.01 -0.04 1.80 1.90 1xf7A29 ARG 23 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.59 1xf7A29 ARG 23 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 1xf7A29 ARG 23 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.15 1xf7A29 ARG 23 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1xf7A29 THR 24 H -0.17 0.41 -0.68 -0.55 8.28 7.29 1xf7A29 THR 24 HA -0.07 0.08 0.56 -0.75 4.39 4.20 1xf7A29 THR 24 HB -0.18 0.03 0.10 -0.04 4.32 4.23 1xf7A29 THR 24 HG23 -0.50 0.02 0.01 -0.04 1.22 0.71 1xf7A29 HIS 25 H -0.09 0.26 0.06 -0.55 8.41 8.09 1xf7A29 HIS 25 HA -0.03 0.21 0.83 -0.75 4.63 4.89 1xf7A29 HIS 25 HB2 -0.01 0.01 0.15 -0.04 3.26 3.37 1xf7A29 HIS 25 HB3 -0.04 0.01 -0.11 -0.04 3.20 3.03 1xf7A29 HIS 25 HD2 -0.04 0.03 -0.10 -0.04 6.97 6.81 1xf7A29 HIS 25 HE1 0.11 0.02 -0.07 -0.04 7.75 7.77 1xf7A29 THR 26 H 0.05 0.11 -0.29 -0.55 8.28 7.61 1xf7A29 THR 26 HA 0.03 0.15 0.70 -0.75 4.39 4.52 1xf7A29 THR 26 HB 0.05 -0.02 -0.32 -0.04 4.32 3.98 1xf7A29 THR 26 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1xf7A29 GLY 27 H 0.02 0.17 -0.15 -0.55 8.43 7.92 1xf7A29 GLY 27 HA2 0.01 0.16 0.73 -0.51 4.01 4.40 1xf7A29 GLY 27 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 1xf7A29 GLU 28 H 0.01 0.16 -0.48 -0.55 8.60 7.75 1xf7A29 GLU 28 HA -0.00 0.20 0.79 -0.75 4.29 4.53 1xf7A29 GLU 28 HB2 0.00 0.18 -0.07 -0.04 2.09 2.16 1xf7A29 GLU 28 HB3 0.02 -0.08 0.13 -0.04 1.99 2.02 1xf7A29 GLU 28 HG2 0.00 -0.07 0.07 -0.04 2.34 2.30 1xf7A29 GLU 28 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 1xf7A29 LYS 29 H 0.00 0.20 -0.26 -0.55 8.42 7.80 1xf7A29 LYS 29 HA 0.00 0.24 0.63 -0.75 4.32 4.44 1xf7A29 LYS 29 HB2 0.00 0.01 -0.00 -0.04 1.87 1.83 1xf7A29 LYS 29 HB3 0.00 0.02 0.02 -0.04 1.79 1.79 1xf7A29 LYS 29 HG2 0.01 -0.15 -0.40 -0.04 1.46 0.88 1xf7A29 LYS 29 HG3 0.00 0.03 -0.09 -0.04 1.46 1.37 1xf7A29 LYS 29 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1xf7A29 LYS 29 HD3 0.01 0.18 -0.12 -0.04 1.68 1.71 1xf7A29 LYS 29 HE2 0.00 0.00 -0.07 -0.04 2.99 2.89 1xf7A29 LYS 29 HE3 0.01 -0.02 -0.20 -0.04 2.99 2.74