============================================================================= 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 -11.320 5.721 8.397 -99.200 -91.000 PHE 11 1.000 2.456 -4.537 -1.958 -99.200 -91.000 PHE 23 1.000 5.045 -11.386 3.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A11 GLU 1 HA -0.16 -0.03 0.19 -0.75 4.29 3.53 2dj9A11 GLU 1 HB2 -0.13 -0.09 0.12 -0.04 2.09 1.96 2dj9A11 GLU 1 HB3 -0.10 0.00 -0.02 -0.04 1.99 1.84 2dj9A11 GLU 1 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.26 2dj9A11 GLU 1 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 2dj9A11 ASN 2 H -0.22 0.12 0.08 -0.55 8.53 7.96 2dj9A11 ASN 2 HA -0.15 0.07 0.66 -0.75 4.76 4.58 2dj9A11 ASN 2 HB2 -0.10 -0.02 0.13 -0.04 2.88 2.85 2dj9A11 ASN 2 HB3 -0.06 0.06 -0.01 -0.04 2.79 2.74 2dj9A11 ASN 2 HD21 -0.08 -0.00 0.05 -0.04 7.03 6.96 2dj9A11 ASN 2 HD22 -0.05 -0.00 -0.01 -0.04 7.74 7.64 2dj9A11 PHE 3 H 0.02 0.15 0.22 -0.55 8.34 8.17 2dj9A11 PHE 3 HA -0.00 0.20 0.86 -0.75 4.62 4.93 2dj9A11 PHE 3 HB2 0.00 -0.01 0.02 -0.04 3.15 3.12 2dj9A11 PHE 3 HB3 0.00 -0.02 0.02 -0.04 3.06 3.02 2dj9A11 PHE 3 HD2 0.00 -0.03 0.01 -0.04 7.28 7.22 2dj9A11 PHE 3 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 2dj9A11 PHE 3 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 2dj9A11 ALA 4 H 0.17 0.15 0.07 -0.55 8.40 8.25 2dj9A11 ALA 4 HA 0.05 0.12 0.49 -0.75 4.34 4.25 2dj9A11 ALA 4 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2dj9A11 GLY 5 H 0.06 0.41 0.17 -0.55 8.43 8.53 2dj9A11 GLY 5 HA2 0.04 0.17 0.82 -0.51 4.01 4.52 2dj9A11 GLY 5 HA3 0.05 0.01 0.39 -0.51 4.01 3.94 2dj9A11 GLY 6 H 0.03 0.33 -0.28 -0.55 8.43 7.97 2dj9A11 GLY 6 HA2 0.06 -0.37 0.29 -0.51 4.01 3.47 2dj9A11 GLY 6 HA3 0.05 0.34 0.67 -0.51 4.01 4.56 2dj9A11 CYS 7 H 0.10 0.03 -0.17 -0.55 8.50 7.92 2dj9A11 CYS 7 HA -0.02 0.17 0.71 -0.75 4.58 4.69 2dj9A11 CYS 7 HB2 0.00 -0.06 0.07 -0.04 2.97 2.94 2dj9A11 CYS 7 HB3 -0.18 0.03 0.06 -0.04 2.97 2.84 2dj9A11 LEU 8 H -0.41 0.03 0.00 -0.55 8.37 7.44 2dj9A11 LEU 8 HA -0.14 0.21 0.63 -0.75 4.35 4.30 2dj9A11 LEU 8 HB2 -1.10 0.04 -0.00 -0.04 1.64 0.54 2dj9A11 LEU 8 HB3 -0.26 -0.12 0.16 -0.04 1.64 1.37 2dj9A11 LEU 8 HG -0.22 0.05 -0.05 -0.04 1.64 1.38 2dj9A11 LEU 8 HD13 -0.46 -0.03 -0.04 -0.04 0.93 0.36 2dj9A11 LEU 8 HD23 -0.23 0.01 0.01 -0.04 0.89 0.64 2dj9A11 THR 9 H -0.05 0.11 0.10 -0.55 8.28 7.90 2dj9A11 THR 9 HA 0.06 0.06 0.42 -0.75 4.39 4.18 2dj9A11 THR 9 HB 0.03 0.02 0.12 -0.04 4.32 4.45 2dj9A11 THR 9 HG23 0.07 0.00 0.07 -0.04 1.22 1.32 2dj9A11 GLY 10 H 0.07 0.18 0.21 -0.55 8.43 8.33 2dj9A11 GLY 10 HA2 -0.05 0.06 0.37 -0.51 4.01 3.87 2dj9A11 GLY 10 HA3 -0.05 0.09 0.51 -0.51 4.01 4.06 2dj9A11 PHE 11 H 0.24 0.39 -0.24 -0.55 8.34 8.17 2dj9A11 PHE 11 HA -0.09 0.24 0.63 -0.75 4.62 4.65 2dj9A11 PHE 11 HB2 -0.03 0.19 -0.10 -0.04 3.15 3.17 2dj9A11 PHE 11 HB3 -0.03 -0.14 -0.28 -0.04 3.06 2.57 2dj9A11 PHE 11 HD2 -0.04 0.08 -0.61 -0.04 7.28 6.67 2dj9A11 PHE 11 HE2 -0.02 0.07 -0.06 -0.04 7.38 7.33 2dj9A11 PHE 11 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.23 2dj9A11 MET 12 H -0.07 0.79 0.21 -0.55 8.47 8.85 2dj9A11 MET 12 HA 0.02 0.25 0.94 -0.75 4.52 4.98 2dj9A11 MET 12 HB2 -0.04 -0.01 0.03 -0.04 2.15 2.09 2dj9A11 MET 12 HB3 -0.05 0.01 0.15 -0.04 2.03 2.11 2dj9A11 MET 12 HG2 -0.02 -0.05 -0.04 -0.04 2.63 2.48 2dj9A11 MET 12 HG3 -0.00 0.02 -0.31 -0.04 2.56 2.22 2dj9A11 MET 12 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 2dj9A11 ARG 13 H 0.04 0.23 -0.14 -0.55 8.46 8.03 2dj9A11 ARG 13 HA 0.05 0.17 0.75 -0.75 4.34 4.56 2dj9A11 ARG 13 HB2 0.04 -0.14 -0.17 -0.04 1.90 1.59 2dj9A11 ARG 13 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 2dj9A11 ARG 13 HG2 0.02 0.04 -0.41 -0.04 1.67 1.27 2dj9A11 ARG 13 HG3 0.03 0.03 -0.20 -0.04 1.67 1.48 2dj9A11 ARG 13 HD2 0.01 0.01 -0.13 -0.04 3.22 3.08 2dj9A11 ARG 13 HD3 0.02 -0.03 -0.20 -0.04 3.22 2.96 2dj9A11 THR 14 H 0.02 0.71 0.33 -0.55 8.28 8.80 2dj9A11 THR 14 HA 0.00 0.27 0.91 -0.75 4.39 4.82 2dj9A11 THR 14 HB 0.00 0.08 0.05 -0.04 4.32 4.41 2dj9A11 THR 14 HG23 0.01 -0.03 0.06 -0.04 1.22 1.21 2dj9A11 PRO 15 HA -0.01 0.11 0.34 -0.51 4.44 4.37 2dj9A11 PRO 15 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2dj9A11 PRO 15 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 2dj9A11 PRO 15 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 2dj9A11 PRO 15 HG3 -0.02 0.08 0.08 -0.04 2.03 2.12 2dj9A11 PRO 15 HD2 -0.01 0.08 0.21 -0.04 3.68 3.93 2dj9A11 PRO 15 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 2dj9A11 ASP 16 H 0.00 -0.00 -0.73 -0.55 8.40 7.11 2dj9A11 ASP 16 HA -0.00 0.14 0.45 -0.75 4.63 4.46 2dj9A11 ASP 16 HB2 -0.00 0.00 0.04 -0.04 2.71 2.71 2dj9A11 ASP 16 HB3 0.00 -0.07 0.02 -0.04 2.70 2.60 2dj9A11 GLY 17 H 0.01 0.63 -0.14 -0.55 8.43 8.38 2dj9A11 GLY 17 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 2dj9A11 GLY 17 HA3 0.01 0.19 0.80 -0.51 4.01 4.50 2dj9A11 ARG 18 H 0.01 -0.01 -0.13 -0.55 8.46 7.78 2dj9A11 ARG 18 HA 0.03 0.17 0.74 -0.75 4.34 4.53 2dj9A11 ARG 18 HB2 0.01 -0.06 0.05 -0.04 1.90 1.86 2dj9A11 ARG 18 HB3 0.02 0.04 -0.02 -0.04 1.80 1.80 2dj9A11 ARG 18 HG2 0.02 0.05 -0.05 -0.04 1.67 1.65 2dj9A11 ARG 18 HG3 0.01 0.02 -0.18 -0.04 1.67 1.47 2dj9A11 ARG 18 HD2 0.01 0.03 -0.04 -0.04 3.22 3.17 2dj9A11 ARG 18 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2dj9A11 CYS 19 H 0.08 0.23 0.14 -0.55 8.50 8.41 2dj9A11 CYS 19 HA 0.08 0.32 0.93 -0.75 4.58 5.16 2dj9A11 CYS 19 HB2 0.21 0.02 0.06 -0.04 2.97 3.21 2dj9A11 CYS 19 HB3 0.32 -0.11 -0.21 -0.04 2.97 2.92 2dj9A11 LYS 20 H -0.00 0.56 0.19 -0.55 8.42 8.61 2dj9A11 LYS 20 HA -0.19 0.22 0.98 -0.75 4.32 4.58 2dj9A11 LYS 20 HB2 -0.12 0.09 0.06 -0.04 1.87 1.86 2dj9A11 LYS 20 HB3 -0.05 -0.05 -0.07 -0.04 1.79 1.57 2dj9A11 LYS 20 HG2 -0.05 0.07 0.13 -0.04 1.46 1.57 2dj9A11 LYS 20 HG3 -0.11 0.04 -0.07 -0.04 1.46 1.29 2dj9A11 LYS 20 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 2dj9A11 LYS 20 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2dj9A11 LYS 20 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2dj9A11 LYS 20 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2dj9A11 PRO 21 HA -0.77 0.40 0.63 -0.51 4.44 4.18 2dj9A11 PRO 21 HB2 -0.34 -0.03 0.05 -0.04 2.28 1.92 2dj9A11 PRO 21 HB3 -0.52 0.06 0.06 -0.04 2.02 1.58 2dj9A11 PRO 21 HG2 -0.30 0.01 0.08 -0.04 2.03 1.78 2dj9A11 PRO 21 HG3 -1.18 0.05 0.03 -0.04 2.03 0.88 2dj9A11 PRO 21 HD2 -0.31 0.08 0.24 -0.04 3.68 3.65 2dj9A11 PRO 21 HD3 -0.72 0.17 0.19 -0.04 3.65 3.25 2dj9A11 THR 22 H -0.52 0.75 0.39 -0.55 8.28 8.36 2dj9A11 THR 22 HA -0.25 0.13 0.94 -0.75 4.39 4.45 2dj9A11 THR 22 HB -0.15 0.06 -0.07 -0.04 4.32 4.12 2dj9A11 THR 22 HG23 -0.14 0.01 -0.07 -0.04 1.22 0.97 2dj9A11 PHE 23 H -0.04 0.23 0.05 -0.55 8.34 8.02 2dj9A11 PHE 23 HA -0.02 0.25 0.68 -0.75 4.62 4.78 2dj9A11 PHE 23 HB2 -0.02 0.01 0.05 -0.04 3.15 3.14 2dj9A11 PHE 23 HB3 -0.01 0.02 0.07 -0.04 3.06 3.09 2dj9A11 PHE 23 HD2 -0.02 0.00 -0.04 -0.04 7.28 7.18 2dj9A11 PHE 23 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.25 2dj9A11 PHE 23 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.20