============================================================================= 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 -12.634 -1.207 2.230 -99.200 -91.000 PHE 11 1.000 2.798 -5.200 -1.990 -99.200 -91.000 PHE 23 1.000 4.088 -13.563 5.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A6 GLU 1 HA -0.12 -0.03 0.20 -0.75 4.29 3.59 2dj9A6 GLU 1 HB2 -0.07 -0.01 -0.00 -0.04 2.09 1.97 2dj9A6 GLU 1 HB3 -0.06 -0.01 0.05 -0.04 1.99 1.92 2dj9A6 GLU 1 HG2 -0.08 0.01 -0.16 -0.04 2.34 2.07 2dj9A6 GLU 1 HG3 -0.05 -0.00 -0.03 -0.04 2.34 2.21 2dj9A6 ASN 2 H -0.16 0.17 0.08 -0.55 8.53 8.08 2dj9A6 ASN 2 HA -0.36 0.22 0.91 -0.75 4.76 4.78 2dj9A6 ASN 2 HB2 -0.05 -0.06 0.09 -0.04 2.88 2.82 2dj9A6 ASN 2 HB3 -0.08 0.02 -0.09 -0.04 2.79 2.61 2dj9A6 ASN 2 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.90 2dj9A6 ASN 2 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.58 2dj9A6 PHE 3 H -0.01 0.18 0.09 -0.55 8.34 8.06 2dj9A6 PHE 3 HA 0.00 0.20 0.94 -0.75 4.62 5.00 2dj9A6 PHE 3 HB2 0.00 -0.00 0.15 -0.04 3.15 3.25 2dj9A6 PHE 3 HB3 0.01 0.05 0.03 -0.04 3.06 3.11 2dj9A6 PHE 3 HD2 0.00 0.00 0.00 -0.04 7.28 7.25 2dj9A6 PHE 3 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 2dj9A6 PHE 3 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 2dj9A6 ALA 4 H 0.09 0.27 0.00 -0.55 8.40 8.21 2dj9A6 ALA 4 HA 0.05 0.07 0.35 -0.75 4.34 4.06 2dj9A6 ALA 4 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 2dj9A6 GLY 5 H 0.12 0.10 -0.44 -0.55 8.43 7.67 2dj9A6 GLY 5 HA2 0.06 0.06 0.22 -0.51 4.01 3.83 2dj9A6 GLY 5 HA3 0.07 0.08 0.67 -0.51 4.01 4.32 2dj9A6 GLY 6 H 0.09 0.34 0.02 -0.55 8.43 8.33 2dj9A6 GLY 6 HA2 0.05 0.29 1.04 -0.51 4.01 4.88 2dj9A6 GLY 6 HA3 0.07 -0.33 0.57 -0.51 4.01 3.81 2dj9A6 CYS 7 H 0.13 0.36 -0.11 -0.55 8.50 8.33 2dj9A6 CYS 7 HA 0.04 0.25 0.80 -0.75 4.58 4.92 2dj9A6 CYS 7 HB2 0.11 0.01 -0.12 -0.04 2.97 2.92 2dj9A6 CYS 7 HB3 0.16 -0.24 0.00 -0.04 2.97 2.85 2dj9A6 LEU 8 H 0.00 0.02 -0.02 -0.55 8.37 7.82 2dj9A6 LEU 8 HA -0.09 0.23 0.72 -0.75 4.35 4.46 2dj9A6 LEU 8 HB2 -1.18 0.00 -0.02 -0.04 1.64 0.40 2dj9A6 LEU 8 HB3 -0.35 -0.06 0.14 -0.04 1.64 1.33 2dj9A6 LEU 8 HG -0.22 0.06 -0.03 -0.04 1.64 1.41 2dj9A6 LEU 8 HD13 -0.35 -0.03 -0.09 -0.04 0.93 0.43 2dj9A6 LEU 8 HD23 -0.40 0.01 -0.00 -0.04 0.89 0.46 2dj9A6 THR 9 H -0.05 0.16 0.10 -0.55 8.28 7.94 2dj9A6 THR 9 HA 0.07 0.09 0.49 -0.75 4.39 4.29 2dj9A6 THR 9 HB 0.02 0.03 0.13 -0.04 4.32 4.45 2dj9A6 THR 9 HG23 0.05 0.00 0.09 -0.04 1.22 1.32 2dj9A6 GLY 10 H 0.11 0.31 0.20 -0.55 8.43 8.50 2dj9A6 GLY 10 HA2 0.08 0.04 0.35 -0.51 4.01 3.98 2dj9A6 GLY 10 HA3 0.15 0.13 0.52 -0.51 4.01 4.30 2dj9A6 PHE 11 H 0.35 0.46 -0.68 -0.55 8.34 7.92 2dj9A6 PHE 11 HA 0.03 0.14 0.54 -0.75 4.62 4.58 2dj9A6 PHE 11 HB2 0.02 -0.07 -0.05 -0.04 3.15 3.01 2dj9A6 PHE 11 HB3 0.02 -0.01 -0.29 -0.04 3.06 2.74 2dj9A6 PHE 11 HD2 0.03 0.10 -0.50 -0.04 7.28 6.86 2dj9A6 PHE 11 HE2 0.03 0.07 -0.06 -0.04 7.38 7.38 2dj9A6 PHE 11 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2dj9A6 MET 12 H 0.04 0.88 0.24 -0.55 8.47 9.08 2dj9A6 MET 12 HA 0.08 0.04 1.00 -0.75 4.52 4.89 2dj9A6 MET 12 HB2 0.03 -0.01 0.00 -0.04 2.15 2.14 2dj9A6 MET 12 HB3 0.02 0.07 0.14 -0.04 2.03 2.23 2dj9A6 MET 12 HG2 0.02 0.00 -0.07 -0.04 2.63 2.54 2dj9A6 MET 12 HG3 0.03 0.00 -0.38 -0.04 2.56 2.17 2dj9A6 MET 12 HE3 0.01 0.04 -0.05 -0.04 2.10 2.06 2dj9A6 ARG 13 H 0.07 -0.01 0.09 -0.55 8.46 8.05 2dj9A6 ARG 13 HA 0.07 0.43 0.99 -0.75 4.34 5.07 2dj9A6 ARG 13 HB2 0.06 -0.10 -0.24 -0.04 1.90 1.58 2dj9A6 ARG 13 HB3 0.04 0.05 -0.06 -0.04 1.80 1.79 2dj9A6 ARG 13 HG2 0.03 0.11 -0.26 -0.04 1.67 1.50 2dj9A6 ARG 13 HG3 0.04 -0.01 -0.22 -0.04 1.67 1.44 2dj9A6 ARG 13 HD2 0.02 -0.00 -0.10 -0.04 3.22 3.10 2dj9A6 ARG 13 HD3 0.03 0.01 -0.08 -0.04 3.22 3.14 2dj9A6 THR 14 H 0.04 0.52 0.27 -0.55 8.28 8.55 2dj9A6 THR 14 HA 0.02 0.20 0.52 -0.75 4.39 4.37 2dj9A6 THR 14 HB 0.01 0.04 0.14 -0.04 4.32 4.47 2dj9A6 THR 14 HG23 0.02 0.06 -0.02 -0.04 1.22 1.23 2dj9A6 PRO 15 HA 0.01 0.14 0.40 -0.51 4.44 4.48 2dj9A6 PRO 15 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 2dj9A6 PRO 15 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2dj9A6 PRO 15 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2dj9A6 PRO 15 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2dj9A6 PRO 15 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 2dj9A6 PRO 15 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 2dj9A6 ASP 16 H 0.01 -0.04 -0.67 -0.55 8.40 7.16 2dj9A6 ASP 16 HA 0.01 0.16 0.59 -0.75 4.63 4.63 2dj9A6 ASP 16 HB2 0.01 -0.11 -0.03 -0.04 2.71 2.55 2dj9A6 ASP 16 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 2dj9A6 GLY 17 H 0.02 0.47 -0.16 -0.55 8.43 8.22 2dj9A6 GLY 17 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 2dj9A6 GLY 17 HA3 0.02 0.19 0.82 -0.51 4.01 4.52 2dj9A6 ARG 18 H 0.02 -0.07 0.06 -0.55 8.46 7.92 2dj9A6 ARG 18 HA 0.04 0.20 0.67 -0.75 4.34 4.50 2dj9A6 ARG 18 HB2 0.02 -0.08 0.06 -0.04 1.90 1.86 2dj9A6 ARG 18 HB3 0.03 0.05 -0.02 -0.04 1.80 1.82 2dj9A6 ARG 18 HG2 0.02 0.08 -0.12 -0.04 1.67 1.61 2dj9A6 ARG 18 HG3 0.02 -0.06 -0.22 -0.04 1.67 1.37 2dj9A6 ARG 18 HD2 0.01 0.04 -0.05 -0.04 3.22 3.17 2dj9A6 ARG 18 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 2dj9A6 CYS 19 H 0.07 0.22 0.12 -0.55 8.50 8.36 2dj9A6 CYS 19 HA 0.13 0.20 0.90 -0.75 4.58 5.07 2dj9A6 CYS 19 HB2 0.14 0.03 0.15 -0.04 2.97 3.25 2dj9A6 CYS 19 HB3 0.25 -0.09 -0.05 -0.04 2.97 3.04 2dj9A6 LYS 20 H 0.08 0.56 0.13 -0.55 8.42 8.63 2dj9A6 LYS 20 HA -0.10 0.21 0.86 -0.75 4.32 4.53 2dj9A6 LYS 20 HB2 -0.08 0.09 0.08 -0.04 1.87 1.92 2dj9A6 LYS 20 HB3 -0.01 -0.02 -0.12 -0.04 1.79 1.60 2dj9A6 LYS 20 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2dj9A6 LYS 20 HG3 -0.04 0.04 -0.07 -0.04 1.46 1.36 2dj9A6 LYS 20 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.65 2dj9A6 LYS 20 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 2dj9A6 LYS 20 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dj9A6 LYS 20 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2dj9A6 PRO 21 HA -0.40 0.25 0.66 -0.51 4.44 4.44 2dj9A6 PRO 21 HB2 -0.25 0.04 0.01 -0.04 2.28 2.05 2dj9A6 PRO 21 HB3 -0.38 0.07 0.07 -0.04 2.02 1.74 2dj9A6 PRO 21 HG2 -0.44 0.07 0.06 -0.04 2.03 1.68 2dj9A6 PRO 21 HG3 -2.08 0.02 -0.01 -0.04 2.03 -0.08 2dj9A6 PRO 21 HD2 -0.31 0.13 0.21 -0.04 3.68 3.67 2dj9A6 PRO 21 HD3 -0.65 0.16 0.19 -0.04 3.65 3.31 2dj9A6 THR 22 H -0.03 0.66 0.38 -0.55 8.28 8.74 2dj9A6 THR 22 HA -0.02 0.19 0.82 -0.75 4.39 4.62 2dj9A6 THR 22 HB 0.03 -0.00 0.13 -0.04 4.32 4.43 2dj9A6 THR 22 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 2dj9A6 PHE 23 H 0.07 0.11 -0.08 -0.55 8.34 7.89 2dj9A6 PHE 23 HA -0.03 0.26 0.68 -0.75 4.62 4.78 2dj9A6 PHE 23 HB2 -0.01 -0.00 0.01 -0.04 3.15 3.10 2dj9A6 PHE 23 HB3 -0.03 0.01 0.09 -0.04 3.06 3.08 2dj9A6 PHE 23 HD2 -0.01 0.02 0.03 -0.04 7.28 7.27 2dj9A6 PHE 23 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 2dj9A6 PHE 23 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28