============================================================================= 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 -11.399 2.968 0.916 -99.200 -91.000 PHE 11 1.000 2.424 -4.893 -2.031 -99.200 -91.000 PHE 23 1.000 4.945 -14.070 4.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A17 GLU 1 HA 0.02 -0.09 0.21 -0.75 4.29 3.67 2dj9A17 GLU 1 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 2dj9A17 GLU 1 HB3 0.02 -0.01 0.08 -0.04 1.99 2.03 2dj9A17 GLU 1 HG2 0.04 -0.01 -0.26 -0.04 2.34 2.07 2dj9A17 GLU 1 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.22 2dj9A17 ASN 2 H 0.05 0.18 0.04 -0.55 8.53 8.26 2dj9A17 ASN 2 HA 0.06 0.09 0.62 -0.75 4.76 4.78 2dj9A17 ASN 2 HB2 0.03 0.14 -0.16 -0.04 2.88 2.85 2dj9A17 ASN 2 HB3 0.05 -0.03 0.03 -0.04 2.79 2.79 2dj9A17 ASN 2 HD21 0.02 0.09 0.04 -0.04 7.03 7.13 2dj9A17 ASN 2 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 2dj9A17 PHE 3 H 0.12 0.28 0.05 -0.55 8.34 8.24 2dj9A17 PHE 3 HA -0.00 0.08 0.59 -0.75 4.62 4.53 2dj9A17 PHE 3 HB2 -0.00 0.11 -0.16 -0.04 3.15 3.06 2dj9A17 PHE 3 HB3 -0.00 0.02 0.01 -0.04 3.06 3.04 2dj9A17 PHE 3 HD2 0.00 0.05 0.04 -0.04 7.28 7.33 2dj9A17 PHE 3 HE2 0.00 0.04 0.03 -0.04 7.38 7.41 2dj9A17 PHE 3 HZ 0.00 0.09 0.07 -0.04 7.32 7.44 2dj9A17 ALA 4 H -0.33 0.19 0.10 -0.55 8.40 7.81 2dj9A17 ALA 4 HA -0.18 0.17 0.68 -0.75 4.34 4.26 2dj9A17 ALA 4 HB3 -0.16 0.03 0.04 -0.04 1.41 1.29 2dj9A17 GLY 5 H -1.82 -0.01 -0.15 -0.55 8.43 5.89 2dj9A17 GLY 5 HA2 -0.92 -0.00 0.35 -0.51 4.01 2.92 2dj9A17 GLY 5 HA3 -0.33 0.14 0.56 -0.51 4.01 3.86 2dj9A17 GLY 6 H -0.20 0.63 -0.16 -0.55 8.43 8.15 2dj9A17 GLY 6 HA2 -0.09 0.08 0.42 -0.51 4.01 3.91 2dj9A17 GLY 6 HA3 -0.05 -0.06 0.40 -0.51 4.01 3.79 2dj9A17 CYS 7 H -0.00 0.07 0.09 -0.55 8.50 8.11 2dj9A17 CYS 7 HA -0.10 0.22 0.81 -0.75 4.58 4.76 2dj9A17 CYS 7 HB2 0.03 0.02 -0.08 -0.04 2.97 2.90 2dj9A17 CYS 7 HB3 0.12 0.05 -0.11 -0.04 2.97 2.99 2dj9A17 LEU 8 H -0.42 0.06 0.04 -0.55 8.37 7.51 2dj9A17 LEU 8 HA -0.13 0.18 0.42 -0.75 4.35 4.07 2dj9A17 LEU 8 HB2 -0.91 0.01 0.06 -0.04 1.64 0.75 2dj9A17 LEU 8 HB3 -0.22 -0.09 0.16 -0.04 1.64 1.45 2dj9A17 LEU 8 HG -0.16 0.04 0.03 -0.04 1.64 1.51 2dj9A17 LEU 8 HD13 -0.27 -0.01 -0.03 -0.04 0.93 0.59 2dj9A17 LEU 8 HD23 -0.19 0.01 0.02 -0.04 0.89 0.69 2dj9A17 THR 9 H -0.00 0.12 0.13 -0.55 8.28 7.98 2dj9A17 THR 9 HA 0.07 0.04 0.36 -0.75 4.39 4.12 2dj9A17 THR 9 HB 0.03 0.03 0.14 -0.04 4.32 4.49 2dj9A17 THR 9 HG23 0.09 0.00 0.10 -0.04 1.22 1.37 2dj9A17 GLY 10 H 0.10 0.20 0.20 -0.55 8.43 8.39 2dj9A17 GLY 10 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 2dj9A17 GLY 10 HA3 0.05 0.13 0.55 -0.51 4.01 4.23 2dj9A17 PHE 11 H 0.37 0.52 -0.34 -0.55 8.34 8.34 2dj9A17 PHE 11 HA 0.01 0.13 0.36 -0.75 4.62 4.37 2dj9A17 PHE 11 HB2 -0.01 0.16 -0.12 -0.04 3.15 3.13 2dj9A17 PHE 11 HB3 -0.00 -0.06 -0.32 -0.04 3.06 2.64 2dj9A17 PHE 11 HD2 0.00 0.08 -0.60 -0.04 7.28 6.72 2dj9A17 PHE 11 HE2 0.01 0.06 -0.07 -0.04 7.38 7.33 2dj9A17 PHE 11 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 2dj9A17 MET 12 H 0.03 0.86 0.27 -0.55 8.47 9.09 2dj9A17 MET 12 HA 0.05 0.12 0.84 -0.75 4.52 4.78 2dj9A17 MET 12 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 2dj9A17 MET 12 HB3 0.02 0.02 0.24 -0.04 2.03 2.26 2dj9A17 MET 12 HG2 0.03 -0.02 -0.35 -0.04 2.63 2.25 2dj9A17 MET 12 HG3 0.03 0.04 -0.02 -0.04 2.56 2.56 2dj9A17 MET 12 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.02 2dj9A17 ARG 13 H 0.05 0.20 0.12 -0.55 8.46 8.28 2dj9A17 ARG 13 HA 0.05 0.25 0.91 -0.75 4.34 4.80 2dj9A17 ARG 13 HB2 0.02 -0.21 0.02 -0.04 1.90 1.69 2dj9A17 ARG 13 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 2dj9A17 ARG 13 HG2 0.01 0.13 -0.20 -0.04 1.67 1.57 2dj9A17 ARG 13 HG3 0.01 0.08 -0.16 -0.04 1.67 1.57 2dj9A17 ARG 13 HD2 -0.02 0.03 -0.16 -0.04 3.22 3.04 2dj9A17 ARG 13 HD3 -0.04 -0.05 -0.42 -0.04 3.22 2.67 2dj9A17 THR 14 H 0.03 0.72 0.27 -0.55 8.28 8.75 2dj9A17 THR 14 HA 0.02 0.26 0.80 -0.75 4.39 4.71 2dj9A17 THR 14 HB 0.02 0.01 0.11 -0.04 4.32 4.41 2dj9A17 THR 14 HG23 0.02 0.05 -0.12 -0.04 1.22 1.13 2dj9A17 PRO 15 HA 0.02 0.13 0.41 -0.51 4.44 4.49 2dj9A17 PRO 15 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2dj9A17 PRO 15 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 2dj9A17 PRO 15 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2dj9A17 PRO 15 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 2dj9A17 PRO 15 HD2 0.01 0.08 0.19 -0.04 3.68 3.93 2dj9A17 PRO 15 HD3 0.02 0.21 0.24 -0.04 3.65 4.08 2dj9A17 ASP 16 H 0.01 -0.02 -0.67 -0.55 8.40 7.17 2dj9A17 ASP 16 HA 0.01 0.16 0.55 -0.75 4.63 4.60 2dj9A17 ASP 16 HB2 0.01 -0.12 -0.02 -0.04 2.71 2.55 2dj9A17 ASP 16 HB3 0.01 0.06 0.07 -0.04 2.70 2.79 2dj9A17 GLY 17 H 0.01 0.49 -0.22 -0.55 8.43 8.17 2dj9A17 GLY 17 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 2dj9A17 GLY 17 HA3 0.01 0.17 0.78 -0.51 4.01 4.46 2dj9A17 ARG 18 H 0.02 -0.09 -0.13 -0.55 8.46 7.70 2dj9A17 ARG 18 HA 0.02 0.22 0.70 -0.75 4.34 4.52 2dj9A17 ARG 18 HB2 0.02 -0.07 -0.01 -0.04 1.90 1.80 2dj9A17 ARG 18 HB3 0.03 0.01 0.10 -0.04 1.80 1.91 2dj9A17 ARG 18 HG2 0.02 0.07 -0.08 -0.04 1.67 1.64 2dj9A17 ARG 18 HG3 0.01 -0.01 -0.18 -0.04 1.67 1.46 2dj9A17 ARG 18 HD2 0.01 0.02 -0.04 -0.04 3.22 3.18 2dj9A17 ARG 18 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2dj9A17 CYS 19 H 0.07 0.27 0.17 -0.55 8.50 8.47 2dj9A17 CYS 19 HA 0.08 0.40 0.54 -0.75 4.58 4.84 2dj9A17 CYS 19 HB2 0.26 -0.08 -0.33 -0.04 2.97 2.78 2dj9A17 CYS 19 HB3 0.08 0.07 -0.12 -0.04 2.97 2.96 2dj9A17 LYS 20 H 0.07 0.48 0.19 -0.55 8.42 8.60 2dj9A17 LYS 20 HA -0.01 0.22 0.86 -0.75 4.32 4.63 2dj9A17 LYS 20 HB2 -0.05 0.11 0.04 -0.04 1.87 1.93 2dj9A17 LYS 20 HB3 0.00 -0.02 -0.08 -0.04 1.79 1.65 2dj9A17 LYS 20 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 2dj9A17 LYS 20 HG3 -0.03 -0.01 -0.10 -0.04 1.46 1.28 2dj9A17 LYS 20 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2dj9A17 LYS 20 HD3 -0.03 0.06 -0.05 -0.04 1.68 1.63 2dj9A17 LYS 20 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dj9A17 LYS 20 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2dj9A17 PRO 21 HA -0.54 0.17 0.44 -0.51 4.44 4.01 2dj9A17 PRO 21 HB2 -0.23 0.09 0.06 -0.04 2.28 2.16 2dj9A17 PRO 21 HB3 -0.41 0.04 0.06 -0.04 2.02 1.67 2dj9A17 PRO 21 HG2 -0.32 0.06 0.07 -0.04 2.03 1.79 2dj9A17 PRO 21 HG3 -1.54 0.03 -0.00 -0.04 2.03 0.48 2dj9A17 PRO 21 HD2 -0.21 0.12 0.21 -0.04 3.68 3.76 2dj9A17 PRO 21 HD3 -0.36 0.15 0.12 -0.04 3.65 3.51 2dj9A17 THR 22 H -0.09 0.80 0.42 -0.55 8.28 8.86 2dj9A17 THR 22 HA -0.03 0.10 0.48 -0.75 4.39 4.19 2dj9A17 THR 22 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 2dj9A17 THR 22 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2dj9A17 PHE 23 H 0.06 0.07 -0.32 -0.55 8.34 7.59 2dj9A17 PHE 23 HA -0.04 0.23 0.59 -0.75 4.62 4.64 2dj9A17 PHE 23 HB2 -0.04 -0.01 -0.02 -0.04 3.15 3.04 2dj9A17 PHE 23 HB3 -0.06 0.00 0.04 -0.04 3.06 3.00 2dj9A17 PHE 23 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 2dj9A17 PHE 23 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 2dj9A17 PHE 23 HZ -0.01 -0.00 0.00 -0.04 7.32 7.27