============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 -13.243 4.378 9.054 -99.200 -91.000 PHE 11 1.000 2.614 -4.932 -1.925 -99.200 -91.000 PHE 23 1.000 1.776 -11.186 4.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A8 GLU 1 HA -0.11 -0.09 0.20 -0.75 4.29 3.55 2dj9A8 GLU 1 HB2 0.17 -0.01 -0.02 -0.04 2.09 2.19 2dj9A8 GLU 1 HB3 -0.22 0.01 -0.06 -0.04 1.99 1.68 2dj9A8 GLU 1 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 2dj9A8 GLU 1 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 2dj9A8 ASN 2 H -0.29 0.08 0.07 -0.55 8.53 7.84 2dj9A8 ASN 2 HA -0.11 0.11 0.47 -0.75 4.76 4.48 2dj9A8 ASN 2 HB2 -0.11 -0.00 0.06 -0.04 2.88 2.79 2dj9A8 ASN 2 HB3 -0.18 -0.03 0.15 -0.04 2.79 2.69 2dj9A8 ASN 2 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.93 2dj9A8 ASN 2 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 2dj9A8 PHE 3 H 0.04 0.29 0.25 -0.55 8.34 8.37 2dj9A8 PHE 3 HA 0.00 0.13 0.77 -0.75 4.62 4.76 2dj9A8 PHE 3 HB2 0.00 0.01 0.02 -0.04 3.15 3.13 2dj9A8 PHE 3 HB3 0.00 0.04 -0.01 -0.04 3.06 3.05 2dj9A8 PHE 3 HD2 0.00 0.04 -0.06 -0.04 7.28 7.22 2dj9A8 PHE 3 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.25 2dj9A8 PHE 3 HZ 0.00 -0.03 -0.07 -0.04 7.32 7.18 2dj9A8 ALA 4 H 0.15 0.16 0.10 -0.55 8.40 8.26 2dj9A8 ALA 4 HA 0.06 0.09 0.75 -0.75 4.34 4.49 2dj9A8 ALA 4 HB3 0.05 0.02 0.02 -0.04 1.41 1.45 2dj9A8 GLY 5 H 0.05 0.14 0.17 -0.55 8.43 8.25 2dj9A8 GLY 5 HA2 0.04 0.19 0.88 -0.51 4.01 4.61 2dj9A8 GLY 5 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 2dj9A8 GLY 6 H 0.04 0.15 0.22 -0.55 8.43 8.31 2dj9A8 GLY 6 HA2 0.05 0.04 0.93 -0.51 4.01 4.52 2dj9A8 GLY 6 HA3 0.07 0.13 0.37 -0.51 4.01 4.06 2dj9A8 CYS 7 H 0.11 0.26 -0.00 -0.55 8.50 8.32 2dj9A8 CYS 7 HA 0.03 0.14 0.57 -0.75 4.58 4.56 2dj9A8 CYS 7 HB2 0.09 0.02 -0.07 -0.04 2.97 2.97 2dj9A8 CYS 7 HB3 0.16 -0.19 -0.01 -0.04 2.97 2.89 2dj9A8 LEU 8 H -0.05 0.01 -0.01 -0.55 8.37 7.77 2dj9A8 LEU 8 HA -0.12 0.23 0.68 -0.75 4.35 4.39 2dj9A8 LEU 8 HB2 -1.50 0.02 -0.05 -0.04 1.64 0.08 2dj9A8 LEU 8 HB3 -0.44 -0.07 0.14 -0.04 1.64 1.23 2dj9A8 LEU 8 HG -0.40 -0.06 -0.05 -0.04 1.64 1.09 2dj9A8 LEU 8 HD13 -0.61 0.02 -0.01 -0.04 0.93 0.28 2dj9A8 LEU 8 HD23 -0.16 0.03 -0.07 -0.04 0.89 0.64 2dj9A8 THR 9 H -0.08 0.15 0.09 -0.55 8.28 7.89 2dj9A8 THR 9 HA 0.10 0.06 0.41 -0.75 4.39 4.21 2dj9A8 THR 9 HB 0.03 0.03 0.12 -0.04 4.32 4.47 2dj9A8 THR 9 HG23 0.06 0.00 0.12 -0.04 1.22 1.36 2dj9A8 GLY 10 H 0.20 0.22 0.22 -0.55 8.43 8.53 2dj9A8 GLY 10 HA2 0.31 0.04 0.30 -0.51 4.01 4.15 2dj9A8 GLY 10 HA3 0.43 0.11 0.52 -0.51 4.01 4.56 2dj9A8 PHE 11 H 0.38 0.52 -0.34 -0.55 8.34 8.36 2dj9A8 PHE 11 HA 0.03 0.12 0.53 -0.75 4.62 4.55 2dj9A8 PHE 11 HB2 0.03 -0.09 -0.06 -0.04 3.15 2.99 2dj9A8 PHE 11 HB3 0.02 0.01 -0.33 -0.04 3.06 2.72 2dj9A8 PHE 11 HD2 0.04 0.05 -0.60 -0.04 7.28 6.73 2dj9A8 PHE 11 HE2 0.03 0.08 -0.04 -0.04 7.38 7.42 2dj9A8 PHE 11 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 2dj9A8 MET 12 H 0.00 0.83 0.18 -0.55 8.47 8.93 2dj9A8 MET 12 HA 0.04 0.14 0.91 -0.75 4.52 4.85 2dj9A8 MET 12 HB2 -0.03 -0.00 0.05 -0.04 2.15 2.13 2dj9A8 MET 12 HB3 -0.03 0.12 0.21 -0.04 2.03 2.30 2dj9A8 MET 12 HG2 0.01 -0.07 -0.33 -0.04 2.63 2.19 2dj9A8 MET 12 HG3 -0.00 0.09 -0.03 -0.04 2.56 2.57 2dj9A8 MET 12 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 2dj9A8 ARG 13 H 0.06 0.16 0.14 -0.55 8.46 8.27 2dj9A8 ARG 13 HA 0.06 0.35 1.01 -0.75 4.34 5.01 2dj9A8 ARG 13 HB2 0.06 -0.15 -0.05 -0.04 1.90 1.72 2dj9A8 ARG 13 HB3 0.04 0.03 -0.07 -0.04 1.80 1.76 2dj9A8 ARG 13 HG2 0.03 0.16 -0.24 -0.04 1.67 1.58 2dj9A8 ARG 13 HG3 0.04 0.00 -0.25 -0.04 1.67 1.43 2dj9A8 ARG 13 HD2 0.02 0.02 -0.11 -0.04 3.22 3.10 2dj9A8 ARG 13 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.06 2dj9A8 THR 14 H 0.03 0.41 0.25 -0.55 8.28 8.42 2dj9A8 THR 14 HA 0.02 0.24 0.62 -0.75 4.39 4.51 2dj9A8 THR 14 HB 0.01 0.05 0.16 -0.04 4.32 4.50 2dj9A8 THR 14 HG23 0.01 0.05 -0.01 -0.04 1.22 1.22 2dj9A8 PRO 15 HA 0.01 0.13 0.40 -0.51 4.44 4.47 2dj9A8 PRO 15 HB2 0.01 0.02 -0.02 -0.04 2.28 2.24 2dj9A8 PRO 15 HB3 0.01 0.05 0.12 -0.04 2.02 2.17 2dj9A8 PRO 15 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2dj9A8 PRO 15 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 2dj9A8 PRO 15 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2dj9A8 PRO 15 HD3 0.01 0.21 0.21 -0.04 3.65 4.04 2dj9A8 ASP 16 H 0.01 -0.06 -0.78 -0.55 8.40 7.03 2dj9A8 ASP 16 HA 0.01 0.15 0.54 -0.75 4.63 4.58 2dj9A8 ASP 16 HB2 0.01 -0.15 0.06 -0.04 2.71 2.59 2dj9A8 ASP 16 HB3 0.01 0.05 0.02 -0.04 2.70 2.75 2dj9A8 GLY 17 H 0.02 0.47 -0.12 -0.55 8.43 8.25 2dj9A8 GLY 17 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 2dj9A8 GLY 17 HA3 0.01 0.19 0.79 -0.51 4.01 4.50 2dj9A8 ARG 18 H 0.02 -0.06 -0.07 -0.55 8.46 7.80 2dj9A8 ARG 18 HA 0.04 0.19 0.73 -0.75 4.34 4.55 2dj9A8 ARG 18 HB2 0.03 0.04 0.01 -0.04 1.90 1.94 2dj9A8 ARG 18 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 2dj9A8 ARG 18 HG2 0.02 -0.14 0.08 -0.04 1.67 1.59 2dj9A8 ARG 18 HG3 0.03 0.01 -0.10 -0.04 1.67 1.56 2dj9A8 ARG 18 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2dj9A8 ARG 18 HD3 0.01 0.04 -0.05 -0.04 3.22 3.19 2dj9A8 CYS 19 H 0.09 0.20 0.08 -0.55 8.50 8.32 2dj9A8 CYS 19 HA 0.14 0.26 0.88 -0.75 4.58 5.10 2dj9A8 CYS 19 HB2 0.20 0.03 0.15 -0.04 2.97 3.30 2dj9A8 CYS 19 HB3 0.33 -0.12 -0.07 -0.04 2.97 3.06 2dj9A8 LYS 20 H 0.06 0.55 0.14 -0.55 8.42 8.63 2dj9A8 LYS 20 HA -0.06 0.21 0.98 -0.75 4.32 4.69 2dj9A8 LYS 20 HB2 -0.01 -0.07 0.01 -0.04 1.87 1.76 2dj9A8 LYS 20 HB3 -0.03 0.01 0.15 -0.04 1.79 1.88 2dj9A8 LYS 20 HG2 -0.11 0.28 -0.09 -0.04 1.46 1.51 2dj9A8 LYS 20 HG3 -0.06 -0.04 0.07 -0.04 1.46 1.39 2dj9A8 LYS 20 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.59 2dj9A8 LYS 20 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.56 2dj9A8 LYS 20 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 2dj9A8 LYS 20 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.87 2dj9A8 PRO 21 HA -0.56 0.13 0.46 -0.51 4.44 3.97 2dj9A8 PRO 21 HB2 -0.23 0.01 0.02 -0.04 2.28 2.05 2dj9A8 PRO 21 HB3 -0.42 0.07 0.08 -0.04 2.02 1.71 2dj9A8 PRO 21 HG2 -0.35 0.06 0.07 -0.04 2.03 1.77 2dj9A8 PRO 21 HG3 -1.72 0.04 0.02 -0.04 2.03 0.32 2dj9A8 PRO 21 HD2 -0.24 0.10 0.23 -0.04 3.68 3.73 2dj9A8 PRO 21 HD3 -0.41 0.26 0.23 -0.04 3.65 3.68 2dj9A8 THR 22 H -0.18 0.66 0.34 -0.55 8.28 8.56 2dj9A8 THR 22 HA -0.20 0.20 0.81 -0.75 4.39 4.44 2dj9A8 THR 22 HB -0.39 -0.02 0.18 -0.04 4.32 4.04 2dj9A8 THR 22 HG23 -0.13 -0.01 -0.05 -0.04 1.22 0.98 2dj9A8 PHE 23 H -0.04 0.10 -0.31 -0.55 8.34 7.53 2dj9A8 PHE 23 HA -0.04 0.27 0.73 -0.75 4.62 4.83 2dj9A8 PHE 23 HB2 -0.05 -0.00 0.05 -0.04 3.15 3.10 2dj9A8 PHE 23 HB3 -0.03 0.03 0.04 -0.04 3.06 3.06 2dj9A8 PHE 23 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 2dj9A8 PHE 23 HE2 0.01 -0.03 0.00 -0.04 7.38 7.31 2dj9A8 PHE 23 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25