============================================================================= 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 -3.172 7.064 -5.148 -99.200 -91.000 PHE 12 1.000 -2.030 1.382 1.274 -99.200 -91.000 HIS 17 0.900 2.441 7.299 1.737 -99.200 -91.000 HIS 21 0.900 -0.182 -2.647 1.467 -99.200 -91.000 HIS 25 0.900 -0.019 -7.579 -0.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A27 LYS 1 HA -0.07 -0.05 0.20 -0.75 4.32 3.65 1xf7A27 LYS 1 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1xf7A27 LYS 1 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.85 1xf7A27 LYS 1 HG2 -0.09 -0.06 0.04 -0.04 1.46 1.31 1xf7A27 LYS 1 HG3 -0.26 0.09 -0.02 -0.04 1.46 1.23 1xf7A27 LYS 1 HD2 -0.08 0.03 0.02 -0.04 1.69 1.62 1xf7A27 LYS 1 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 1xf7A27 LYS 1 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.86 1xf7A27 LYS 1 HE3 -0.11 0.03 -0.01 -0.04 2.99 2.85 1xf7A27 PRO 2 HA 0.11 0.10 0.45 -0.51 4.44 4.58 1xf7A27 PRO 2 HB2 -0.04 -0.05 0.01 -0.04 2.28 2.16 1xf7A27 PRO 2 HB3 0.01 0.06 0.19 -0.04 2.02 2.24 1xf7A27 PRO 2 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 1xf7A27 PRO 2 HG3 0.02 0.02 0.13 -0.04 2.03 2.16 1xf7A27 PRO 2 HD2 -0.06 0.02 0.14 -0.04 3.68 3.74 1xf7A27 PRO 2 HD3 -0.02 0.25 0.21 -0.04 3.65 4.04 1xf7A27 PHE 3 H 0.26 0.44 0.20 -0.55 8.34 8.70 1xf7A27 PHE 3 HA 0.07 0.19 0.76 -0.75 4.62 4.88 1xf7A27 PHE 3 HB2 0.19 -0.12 -0.13 -0.04 3.15 3.05 1xf7A27 PHE 3 HB3 0.13 -0.03 -0.02 -0.04 3.06 3.11 1xf7A27 PHE 3 HD2 0.06 -0.04 -0.41 -0.04 7.28 6.85 1xf7A27 PHE 3 HE2 0.01 0.06 -0.02 -0.04 7.38 7.40 1xf7A27 PHE 3 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.25 1xf7A27 GLN 4 H 0.22 0.23 0.18 -0.55 8.47 8.55 1xf7A27 GLN 4 HA 0.15 0.28 1.03 -0.75 4.36 5.07 1xf7A27 GLN 4 HB2 0.04 0.04 -0.17 -0.04 2.15 2.01 1xf7A27 GLN 4 HB3 0.07 -0.02 -0.05 -0.04 2.02 1.98 1xf7A27 GLN 4 HG2 0.07 0.08 -0.16 -0.04 2.40 2.35 1xf7A27 GLN 4 HG3 0.03 0.09 -0.03 -0.04 2.39 2.44 1xf7A27 GLN 4 HE21 -0.01 0.01 -0.23 -0.04 6.97 6.70 1xf7A27 GLN 4 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.58 1xf7A27 CYS 5 H 0.17 0.64 0.37 -0.55 8.50 9.12 1xf7A27 CYS 5 HA 0.20 0.15 0.74 -0.75 4.58 4.92 1xf7A27 CYS 5 HB2 0.40 0.15 0.10 -0.04 2.97 3.58 1xf7A27 CYS 5 HB3 0.24 -0.30 0.34 -0.04 2.97 3.20 1xf7A27 LYS 6 H 0.11 0.25 0.14 -0.55 8.42 8.36 1xf7A27 LYS 6 HA 0.04 0.20 0.64 -0.75 4.32 4.45 1xf7A27 LYS 6 HB2 0.03 0.05 0.18 -0.04 1.87 2.10 1xf7A27 LYS 6 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 1xf7A27 LYS 6 HG2 0.08 -0.02 0.13 -0.04 1.46 1.60 1xf7A27 LYS 6 HG3 0.05 0.02 0.01 -0.04 1.46 1.50 1xf7A27 LYS 6 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 1xf7A27 LYS 6 HD3 0.05 0.02 0.03 -0.04 1.68 1.73 1xf7A27 LYS 6 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1xf7A27 LYS 6 HE3 0.04 0.01 0.01 -0.04 2.99 3.02 1xf7A27 THR 7 H 0.05 -0.18 -0.68 -0.55 8.28 6.92 1xf7A27 THR 7 HA -0.07 0.25 0.77 -0.75 4.39 4.58 1xf7A27 THR 7 HB -0.29 -0.09 0.00 -0.04 4.32 3.90 1xf7A27 THR 7 HG23 -0.42 0.03 -0.02 -0.04 1.22 0.76 1xf7A27 CYS 8 H 0.06 -0.27 0.06 -0.55 8.50 7.80 1xf7A27 CYS 8 HA -0.00 0.28 0.86 -0.75 4.58 4.97 1xf7A27 CYS 8 HB2 0.11 0.07 -0.01 -0.04 2.97 3.10 1xf7A27 CYS 8 HB3 0.08 0.05 -0.11 -0.04 2.97 2.95 1xf7A27 GLN 9 H 0.09 -0.27 0.18 -0.55 8.47 7.93 1xf7A27 GLN 9 HA 0.04 0.19 0.46 -0.75 4.36 4.30 1xf7A27 GLN 9 HB2 0.01 0.26 0.44 -0.04 2.15 2.82 1xf7A27 GLN 9 HB3 0.01 -0.04 0.20 -0.04 2.02 2.15 1xf7A27 GLN 9 HG2 0.01 -0.00 -0.05 -0.04 2.40 2.31 1xf7A27 GLN 9 HG3 0.02 0.01 -0.01 -0.04 2.39 2.36 1xf7A27 GLN 9 HE21 0.03 0.22 0.03 -0.04 6.97 7.21 1xf7A27 GLN 9 HE22 0.01 0.03 -0.67 -0.04 7.69 7.02 1xf7A27 ARG 10 H 0.07 -0.06 0.32 -0.55 8.46 8.24 1xf7A27 ARG 10 HA -0.13 0.24 0.82 -0.75 4.34 4.52 1xf7A27 ARG 10 HB2 0.02 0.03 -0.07 -0.04 1.90 1.85 1xf7A27 ARG 10 HB3 -0.11 -0.09 0.04 -0.04 1.80 1.60 1xf7A27 ARG 10 HG2 -0.70 0.09 -0.03 -0.04 1.67 0.98 1xf7A27 ARG 10 HG3 -0.23 0.02 0.12 -0.04 1.67 1.55 1xf7A27 ARG 10 HD2 0.10 -0.04 -0.04 -0.04 3.22 3.20 1xf7A27 ARG 10 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 1xf7A27 LYS 11 H -0.41 0.18 0.19 -0.55 8.42 7.83 1xf7A27 LYS 11 HA -0.20 0.26 1.17 -0.75 4.32 4.80 1xf7A27 LYS 11 HB2 -0.12 -0.01 -0.03 -0.04 1.87 1.67 1xf7A27 LYS 11 HB3 -0.19 -0.03 0.10 -0.04 1.79 1.63 1xf7A27 LYS 11 HG2 -0.07 0.03 -0.02 -0.04 1.46 1.35 1xf7A27 LYS 11 HG3 -0.02 0.19 0.20 -0.04 1.46 1.79 1xf7A27 LYS 11 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 1xf7A27 LYS 11 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 1xf7A27 LYS 11 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1xf7A27 LYS 11 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1xf7A27 PHE 12 H 0.08 0.71 0.38 -0.55 8.34 8.96 1xf7A27 PHE 12 HA 0.06 0.17 0.74 -0.75 4.62 4.85 1xf7A27 PHE 12 HB2 0.14 0.06 -0.03 -0.04 3.15 3.28 1xf7A27 PHE 12 HB3 0.13 -0.20 0.12 -0.04 3.06 3.06 1xf7A27 PHE 12 HD2 0.01 -0.01 -0.20 -0.04 7.28 7.03 1xf7A27 PHE 12 HE2 -0.20 -0.02 -0.14 -0.04 7.38 6.97 1xf7A27 PHE 12 HZ -1.42 -0.00 -0.12 -0.04 7.32 5.73 1xf7A27 SER 13 H 0.38 0.01 0.20 -0.55 8.46 8.51 1xf7A27 SER 13 HA 0.20 0.24 0.78 -0.75 4.49 4.95 1xf7A27 SER 13 HB2 0.12 0.08 0.02 -0.04 3.95 4.13 1xf7A27 SER 13 HB3 0.14 0.04 0.02 -0.04 3.93 4.09 1xf7A27 ARG 14 H 0.16 -0.12 0.18 -0.55 8.46 8.13 1xf7A27 ARG 14 HA -0.07 0.38 0.82 -0.75 4.34 4.72 1xf7A27 ARG 14 HB2 -0.69 -0.11 0.07 -0.04 1.90 1.13 1xf7A27 ARG 14 HB3 -0.34 -0.09 0.16 -0.04 1.80 1.48 1xf7A27 ARG 14 HG2 -0.14 0.15 -0.05 -0.04 1.67 1.60 1xf7A27 ARG 14 HG3 -0.17 -0.06 -0.28 -0.04 1.67 1.12 1xf7A27 ARG 14 HD2 -1.25 -0.03 -0.01 -0.04 3.22 1.88 1xf7A27 ARG 14 HD3 -0.40 -0.00 -0.00 -0.04 3.22 2.77 1xf7A27 SER 15 H -0.62 0.24 0.19 -0.55 8.46 7.72 1xf7A27 SER 15 HA -1.09 0.17 0.61 -0.75 4.49 3.43 1xf7A27 SER 15 HB2 -0.30 0.06 0.05 -0.04 3.95 3.72 1xf7A27 SER 15 HB3 -0.79 0.13 0.09 -0.04 3.93 3.32 1xf7A27 ASP 16 H -0.30 0.08 0.08 -0.55 8.40 7.71 1xf7A27 ASP 16 HA -0.12 0.14 0.39 -0.75 4.63 4.28 1xf7A27 ASP 16 HB2 -0.06 0.08 0.03 -0.04 2.71 2.72 1xf7A27 ASP 16 HB3 -0.10 0.07 0.10 -0.04 2.70 2.73 1xf7A27 HIS 17 H -0.18 -0.09 -0.65 -0.55 8.41 6.95 1xf7A27 HIS 17 HA -0.12 0.15 0.41 -0.75 4.63 4.32 1xf7A27 HIS 17 HB2 -0.06 -0.03 0.09 -0.04 3.26 3.22 1xf7A27 HIS 17 HB3 -0.01 0.08 -0.02 -0.04 3.20 3.20 1xf7A27 HIS 17 HD2 0.09 -0.15 0.09 -0.04 6.97 6.97 1xf7A27 HIS 17 HE1 -0.00 0.06 -0.03 -0.04 7.75 7.74 1xf7A27 LEU 18 H -0.19 0.35 -0.17 -0.55 8.37 7.82 1xf7A27 LEU 18 HA -1.02 -0.00 0.22 -0.75 4.35 2.79 1xf7A27 LEU 18 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 1xf7A27 LEU 18 HB3 -0.18 0.10 0.16 -0.04 1.64 1.68 1xf7A27 LEU 18 HG -0.01 -0.00 -0.32 -0.04 1.64 1.27 1xf7A27 LEU 18 HD13 0.15 -0.05 -0.27 -0.04 0.93 0.73 1xf7A27 LEU 18 HD23 0.17 -0.01 0.00 -0.04 0.89 1.02 1xf7A27 LYS 19 H -0.16 0.54 -0.32 -0.55 8.42 7.93 1xf7A27 LYS 19 HA -0.06 -0.01 0.36 -0.75 4.32 3.86 1xf7A27 LYS 19 HB2 -0.08 0.04 0.12 -0.04 1.87 1.91 1xf7A27 LYS 19 HB3 -0.06 0.01 -0.02 -0.04 1.79 1.68 1xf7A27 LYS 19 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 1xf7A27 LYS 19 HG3 -0.09 0.12 0.05 -0.04 1.46 1.50 1xf7A27 LYS 19 HD2 -0.07 -0.05 -0.06 -0.04 1.69 1.46 1xf7A27 LYS 19 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 1xf7A27 LYS 19 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1xf7A27 LYS 19 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.80 1xf7A27 THR 20 H -0.09 0.41 -0.05 -0.55 8.28 8.00 1xf7A27 THR 20 HA -0.07 -0.01 0.34 -0.75 4.39 3.89 1xf7A27 THR 20 HB -0.08 0.07 0.16 -0.04 4.32 4.44 1xf7A27 THR 20 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.08 1xf7A27 HIS 21 H -0.17 0.51 -0.46 -0.55 8.41 7.75 1xf7A27 HIS 21 HA -0.15 0.02 0.40 -0.75 4.63 4.15 1xf7A27 HIS 21 HB2 -0.48 -0.05 -0.01 -0.04 3.26 2.69 1xf7A27 HIS 21 HB3 -0.73 0.19 0.12 -0.04 3.20 2.74 1xf7A27 HIS 21 HD2 0.06 -0.02 -0.07 -0.04 6.97 6.90 1xf7A27 HIS 21 HE1 0.17 0.03 -0.07 -0.04 7.75 7.83 1xf7A27 THR 22 H -0.06 0.67 0.12 -0.55 8.28 8.46 1xf7A27 THR 22 HA -0.14 -0.05 0.33 -0.75 4.39 3.77 1xf7A27 THR 22 HB -0.01 0.13 0.08 -0.04 4.32 4.49 1xf7A27 THR 22 HG23 0.15 -0.04 0.02 -0.04 1.22 1.30 1xf7A27 ARG 23 H -0.16 0.47 -0.80 -0.55 8.46 7.41 1xf7A27 ARG 23 HA -0.07 -0.05 0.40 -0.75 4.34 3.87 1xf7A27 ARG 23 HB2 -0.11 0.25 0.11 -0.04 1.90 2.10 1xf7A27 ARG 23 HB3 -0.07 -0.10 0.11 -0.04 1.80 1.70 1xf7A27 ARG 23 HG2 -0.08 0.21 -0.06 -0.04 1.67 1.69 1xf7A27 ARG 23 HG3 -0.07 -0.05 0.05 -0.04 1.67 1.57 1xf7A27 ARG 23 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.04 1xf7A27 ARG 23 HD3 -0.04 -0.04 -0.10 -0.04 3.22 3.00 1xf7A27 THR 24 H -0.37 0.67 -0.38 -0.55 8.28 7.65 1xf7A27 THR 24 HA -0.14 0.07 0.58 -0.75 4.39 4.15 1xf7A27 THR 24 HB -0.24 0.02 0.11 -0.04 4.32 4.18 1xf7A27 THR 24 HG23 -0.64 0.02 -0.06 -0.04 1.22 0.50 1xf7A27 HIS 25 H -0.13 0.18 -0.62 -0.55 8.41 7.29 1xf7A27 HIS 25 HA -0.03 0.18 0.81 -0.75 4.63 4.83 1xf7A27 HIS 25 HB2 -0.03 0.08 0.18 -0.04 3.26 3.45 1xf7A27 HIS 25 HB3 -0.01 -0.00 0.00 -0.04 3.20 3.15 1xf7A27 HIS 25 HD2 0.02 -0.07 0.01 -0.04 6.97 6.89 1xf7A27 HIS 25 HE1 0.05 0.03 -0.11 -0.04 7.75 7.68 1xf7A27 THR 26 H 0.04 0.32 0.19 -0.55 8.28 8.28 1xf7A27 THR 26 HA 0.02 0.20 0.78 -0.75 4.39 4.64 1xf7A27 THR 26 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 1xf7A27 THR 26 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 1xf7A27 GLY 27 H -0.03 0.14 0.10 -0.55 8.43 8.10 1xf7A27 GLY 27 HA2 -0.02 0.09 0.57 -0.51 4.01 4.14 1xf7A27 GLY 27 HA3 -0.04 0.09 0.48 -0.51 4.01 4.03 1xf7A27 GLU 28 H -0.03 0.21 0.00 -0.55 8.60 8.24 1xf7A27 GLU 28 HA -0.02 0.07 0.39 -0.75 4.29 3.98 1xf7A27 GLU 28 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 1xf7A27 GLU 28 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 1xf7A27 GLU 28 HG2 -0.00 0.03 -0.39 -0.04 2.34 1.93 1xf7A27 GLU 28 HG3 -0.01 0.01 -0.11 -0.04 2.34 2.19 1xf7A27 LYS 29 H -0.00 0.05 -1.04 -0.55 8.42 6.87 1xf7A27 LYS 29 HA -0.00 0.19 0.56 -0.75 4.32 4.31 1xf7A27 LYS 29 HB2 0.01 0.01 -0.14 -0.04 1.87 1.71 1xf7A27 LYS 29 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1xf7A27 LYS 29 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 1xf7A27 LYS 29 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1xf7A27 LYS 29 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1xf7A27 LYS 29 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1xf7A27 LYS 29 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1xf7A27 LYS 29 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95