============================================================================= 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 -10.006 -2.847 6.561 -99.200 -91.000 PHE 11 1.000 2.653 -4.878 -1.790 -99.200 -91.000 PHE 23 1.000 4.405 -8.933 9.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A16 GLU 1 HA 0.03 -0.08 0.17 -0.75 4.29 3.66 2dj9A16 GLU 1 HB2 0.05 -0.06 -0.03 -0.04 2.09 2.01 2dj9A16 GLU 1 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 2dj9A16 GLU 1 HG2 0.01 -0.01 -0.32 -0.04 2.34 1.99 2dj9A16 GLU 1 HG3 0.02 0.06 -0.14 -0.04 2.34 2.24 2dj9A16 ASN 2 H 0.07 0.03 0.09 -0.55 8.53 8.17 2dj9A16 ASN 2 HA 0.05 0.23 0.75 -0.75 4.76 5.03 2dj9A16 ASN 2 HB2 0.05 0.03 0.02 -0.04 2.88 2.93 2dj9A16 ASN 2 HB3 0.08 -0.05 0.11 -0.04 2.79 2.89 2dj9A16 ASN 2 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 2dj9A16 ASN 2 HD22 0.05 -0.02 0.02 -0.04 7.74 7.74 2dj9A16 PHE 3 H 0.17 0.02 0.06 -0.55 8.34 8.04 2dj9A16 PHE 3 HA 0.01 0.19 0.93 -0.75 4.62 5.00 2dj9A16 PHE 3 HB2 0.01 0.00 0.02 -0.04 3.15 3.14 2dj9A16 PHE 3 HB3 0.01 0.01 0.13 -0.04 3.06 3.18 2dj9A16 PHE 3 HD2 0.01 0.03 -0.03 -0.04 7.28 7.25 2dj9A16 PHE 3 HE2 0.02 0.01 0.03 -0.04 7.38 7.40 2dj9A16 PHE 3 HZ 0.02 0.04 0.04 -0.04 7.32 7.37 2dj9A16 ALA 4 H -0.35 0.22 0.09 -0.55 8.40 7.81 2dj9A16 ALA 4 HA -0.08 0.11 0.31 -0.75 4.34 3.92 2dj9A16 ALA 4 HB3 -0.15 0.04 0.00 -0.04 1.41 1.26 2dj9A16 GLY 5 H -1.03 -0.01 -0.24 -0.55 8.43 6.60 2dj9A16 GLY 5 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.72 2dj9A16 GLY 5 HA3 0.01 0.08 0.56 -0.51 4.01 4.14 2dj9A16 GLY 6 H -0.00 0.25 0.10 -0.55 8.43 8.23 2dj9A16 GLY 6 HA2 -0.03 0.19 0.90 -0.51 4.01 4.56 2dj9A16 GLY 6 HA3 0.03 -0.11 0.50 -0.51 4.01 3.91 2dj9A16 CYS 7 H 0.07 0.44 0.18 -0.55 8.50 8.64 2dj9A16 CYS 7 HA -0.02 0.19 0.70 -0.75 4.58 4.69 2dj9A16 CYS 7 HB2 0.05 0.01 -0.07 -0.04 2.97 2.92 2dj9A16 CYS 7 HB3 0.14 -0.18 0.03 -0.04 2.97 2.92 2dj9A16 LEU 8 H -0.09 0.00 0.01 -0.55 8.37 7.74 2dj9A16 LEU 8 HA -0.14 0.25 0.64 -0.75 4.35 4.34 2dj9A16 LEU 8 HB2 -1.49 0.03 -0.08 -0.04 1.64 0.06 2dj9A16 LEU 8 HB3 -0.43 -0.07 0.13 -0.04 1.64 1.23 2dj9A16 LEU 8 HG -0.52 -0.06 -0.04 -0.04 1.64 0.98 2dj9A16 LEU 8 HD13 -0.65 0.01 -0.02 -0.04 0.93 0.23 2dj9A16 LEU 8 HD23 -0.19 0.03 -0.12 -0.04 0.89 0.57 2dj9A16 THR 9 H -0.07 0.14 0.07 -0.55 8.28 7.86 2dj9A16 THR 9 HA 0.08 0.08 0.42 -0.75 4.39 4.22 2dj9A16 THR 9 HB 0.03 0.03 0.12 -0.04 4.32 4.46 2dj9A16 THR 9 HG23 0.09 -0.00 0.11 -0.04 1.22 1.37 2dj9A16 GLY 10 H 0.14 0.21 0.28 -0.55 8.43 8.51 2dj9A16 GLY 10 HA2 0.11 0.02 0.35 -0.51 4.01 3.99 2dj9A16 GLY 10 HA3 0.11 0.15 0.57 -0.51 4.01 4.33 2dj9A16 PHE 11 H 0.27 0.42 -0.08 -0.55 8.34 8.40 2dj9A16 PHE 11 HA -0.01 0.26 0.76 -0.75 4.62 4.88 2dj9A16 PHE 11 HB2 -0.00 -0.08 -0.06 -0.04 3.15 2.97 2dj9A16 PHE 11 HB3 -0.01 -0.02 -0.28 -0.04 3.06 2.72 2dj9A16 PHE 11 HD2 -0.00 -0.02 -0.85 -0.04 7.28 6.37 2dj9A16 PHE 11 HE2 -0.00 0.09 -0.09 -0.04 7.38 7.34 2dj9A16 PHE 11 HZ -0.00 0.01 -0.05 -0.04 7.32 7.23 2dj9A16 MET 12 H -0.02 0.87 0.20 -0.55 8.47 8.98 2dj9A16 MET 12 HA 0.05 0.07 0.66 -0.75 4.52 4.54 2dj9A16 MET 12 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 2dj9A16 MET 12 HB3 -0.03 -0.00 0.19 -0.04 2.03 2.15 2dj9A16 MET 12 HG2 -0.01 -0.01 -0.05 -0.04 2.63 2.52 2dj9A16 MET 12 HG3 0.01 -0.01 -0.32 -0.04 2.56 2.20 2dj9A16 MET 12 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 2dj9A16 ARG 13 H 0.05 0.16 0.24 -0.55 8.46 8.36 2dj9A16 ARG 13 HA 0.05 0.28 0.74 -0.75 4.34 4.65 2dj9A16 ARG 13 HB2 0.03 -0.11 -0.14 -0.04 1.90 1.63 2dj9A16 ARG 13 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 2dj9A16 ARG 13 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.48 2dj9A16 ARG 13 HG3 -0.01 0.07 -0.17 -0.04 1.67 1.52 2dj9A16 ARG 13 HD2 0.01 0.21 -0.29 -0.04 3.22 3.11 2dj9A16 ARG 13 HD3 -0.00 -0.03 -0.13 -0.04 3.22 3.02 2dj9A16 THR 14 H 0.02 0.70 0.30 -0.55 8.28 8.75 2dj9A16 THR 14 HA 0.01 0.17 0.57 -0.75 4.39 4.39 2dj9A16 THR 14 HB 0.00 0.00 0.12 -0.04 4.32 4.41 2dj9A16 THR 14 HG23 0.00 0.06 -0.02 -0.04 1.22 1.22 2dj9A16 PRO 15 HA 0.00 0.14 0.32 -0.51 4.44 4.40 2dj9A16 PRO 15 HB2 0.00 0.02 0.00 -0.04 2.28 2.27 2dj9A16 PRO 15 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2dj9A16 PRO 15 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2dj9A16 PRO 15 HG3 0.01 0.09 0.11 -0.04 2.03 2.19 2dj9A16 PRO 15 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2dj9A16 PRO 15 HD3 0.01 0.18 0.25 -0.04 3.65 4.05 2dj9A16 ASP 16 H 0.00 0.03 -0.46 -0.55 8.40 7.43 2dj9A16 ASP 16 HA 0.00 0.19 0.59 -0.75 4.63 4.67 2dj9A16 ASP 16 HB2 0.00 -0.06 -0.00 -0.04 2.71 2.61 2dj9A16 ASP 16 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 2dj9A16 GLY 17 H 0.01 0.51 -0.41 -0.55 8.43 7.99 2dj9A16 GLY 17 HA2 0.00 0.07 0.20 -0.51 4.01 3.78 2dj9A16 GLY 17 HA3 0.00 0.11 0.42 -0.51 4.01 4.04 2dj9A16 ARG 18 H 0.01 -0.04 -0.13 -0.55 8.46 7.75 2dj9A16 ARG 18 HA 0.02 0.19 0.73 -0.75 4.34 4.54 2dj9A16 ARG 18 HB2 0.01 -0.08 0.04 -0.04 1.90 1.83 2dj9A16 ARG 18 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 2dj9A16 ARG 18 HG2 0.01 -0.05 -0.22 -0.04 1.67 1.37 2dj9A16 ARG 18 HG3 0.01 0.00 -0.06 -0.04 1.67 1.58 2dj9A16 ARG 18 HD2 0.01 0.10 -0.24 -0.04 3.22 3.05 2dj9A16 ARG 18 HD3 0.01 0.03 -0.10 -0.04 3.22 3.11 2dj9A16 CYS 19 H 0.07 0.21 0.10 -0.55 8.50 8.33 2dj9A16 CYS 19 HA 0.13 0.27 0.84 -0.75 4.58 5.07 2dj9A16 CYS 19 HB2 0.16 0.03 0.14 -0.04 2.97 3.26 2dj9A16 CYS 19 HB3 0.32 -0.10 -0.08 -0.04 2.97 3.07 2dj9A16 LYS 20 H 0.05 0.51 0.10 -0.55 8.42 8.53 2dj9A16 LYS 20 HA -0.09 0.25 0.97 -0.75 4.32 4.70 2dj9A16 LYS 20 HB2 -0.12 0.08 0.00 -0.04 1.87 1.80 2dj9A16 LYS 20 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.66 2dj9A16 LYS 20 HG2 -0.03 0.08 0.06 -0.04 1.46 1.53 2dj9A16 LYS 20 HG3 -0.08 -0.13 0.11 -0.04 1.46 1.32 2dj9A16 LYS 20 HD2 -0.11 0.04 -0.05 -0.04 1.69 1.53 2dj9A16 LYS 20 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.55 2dj9A16 LYS 20 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2dj9A16 LYS 20 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.82 2dj9A16 PRO 21 HA -0.89 0.33 0.61 -0.51 4.44 3.98 2dj9A16 PRO 21 HB2 -0.30 -0.06 0.05 -0.04 2.28 1.93 2dj9A16 PRO 21 HB3 -0.51 0.11 0.05 -0.04 2.02 1.64 2dj9A16 PRO 21 HG2 -0.27 0.02 0.08 -0.04 2.03 1.82 2dj9A16 PRO 21 HG3 -1.12 0.05 0.03 -0.04 2.03 0.95 2dj9A16 PRO 21 HD2 -0.24 0.07 0.22 -0.04 3.68 3.69 2dj9A16 PRO 21 HD3 -0.31 0.24 0.22 -0.04 3.65 3.76 2dj9A16 THR 22 H -0.20 0.75 0.30 -0.55 8.28 8.59 2dj9A16 THR 22 HA -0.32 0.05 0.72 -0.75 4.39 4.09 2dj9A16 THR 22 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 2dj9A16 THR 22 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.04 2dj9A16 PHE 23 H -0.47 0.19 0.08 -0.55 8.34 7.59 2dj9A16 PHE 23 HA -0.03 0.04 0.18 -0.75 4.62 4.05 2dj9A16 PHE 23 HB2 -0.02 0.17 -0.12 -0.04 3.15 3.14 2dj9A16 PHE 23 HB3 -0.02 0.00 0.04 -0.04 3.06 3.05 2dj9A16 PHE 23 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.13 2dj9A16 PHE 23 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 2dj9A16 PHE 23 HZ -0.01 0.00 -0.02 -0.04 7.32 7.26