============================================================================= 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 -6.059 5.745 8.683 -99.200 -91.000 PHE 11 1.000 2.264 -5.193 -2.176 -99.200 -91.000 PHE 23 1.000 9.506 -8.189 4.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A1 GLU 1 HA 0.03 -0.05 0.16 -0.75 4.29 3.67 2dj9A1 GLU 1 HB2 0.07 0.01 -0.06 -0.04 2.09 2.06 2dj9A1 GLU 1 HB3 0.04 -0.06 0.12 -0.04 1.99 2.06 2dj9A1 GLU 1 HG2 0.03 -0.01 0.02 -0.04 2.34 2.35 2dj9A1 GLU 1 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2dj9A1 ASN 2 H 0.04 0.12 0.13 -0.55 8.53 8.27 2dj9A1 ASN 2 HA -0.02 0.22 0.96 -0.75 4.76 5.16 2dj9A1 ASN 2 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.82 2dj9A1 ASN 2 HB3 -0.11 0.02 0.04 -0.04 2.79 2.69 2dj9A1 ASN 2 HD21 -0.16 -0.01 0.06 -0.04 7.03 6.88 2dj9A1 ASN 2 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.61 2dj9A1 PHE 3 H -0.45 0.22 0.19 -0.55 8.34 7.76 2dj9A1 PHE 3 HA 0.00 0.18 0.87 -0.75 4.62 4.91 2dj9A1 PHE 3 HB2 0.01 0.03 -0.01 -0.04 3.15 3.13 2dj9A1 PHE 3 HB3 0.00 0.07 -0.15 -0.04 3.06 2.94 2dj9A1 PHE 3 HD2 0.01 0.05 -0.28 -0.04 7.28 7.02 2dj9A1 PHE 3 HE2 0.01 0.03 -0.02 -0.04 7.38 7.35 2dj9A1 PHE 3 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 2dj9A1 ALA 4 H 0.16 0.19 0.12 -0.55 8.40 8.32 2dj9A1 ALA 4 HA -0.01 0.09 0.77 -0.75 4.34 4.44 2dj9A1 ALA 4 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2dj9A1 GLY 5 H -0.01 0.23 0.20 -0.55 8.43 8.31 2dj9A1 GLY 5 HA2 0.16 0.26 0.73 -0.51 4.01 4.66 2dj9A1 GLY 5 HA3 0.11 -0.01 0.40 -0.51 4.01 4.00 2dj9A1 GLY 6 H 0.05 0.03 -0.49 -0.55 8.43 7.48 2dj9A1 GLY 6 HA2 0.08 0.25 1.10 -0.51 4.01 4.93 2dj9A1 GLY 6 HA3 0.05 -0.02 0.30 -0.51 4.01 3.82 2dj9A1 CYS 7 H 0.13 0.58 0.18 -0.55 8.50 8.83 2dj9A1 CYS 7 HA 0.03 0.14 0.64 -0.75 4.58 4.64 2dj9A1 CYS 7 HB2 0.12 0.00 -0.10 -0.04 2.97 2.96 2dj9A1 CYS 7 HB3 0.19 -0.20 0.06 -0.04 2.97 2.98 2dj9A1 LEU 8 H -0.17 0.02 -0.00 -0.55 8.37 7.67 2dj9A1 LEU 8 HA -0.13 0.26 0.80 -0.75 4.35 4.53 2dj9A1 LEU 8 HB2 -1.39 0.01 0.01 -0.04 1.64 0.23 2dj9A1 LEU 8 HB3 -0.39 -0.16 0.17 -0.04 1.64 1.22 2dj9A1 LEU 8 HG -0.22 0.08 -0.03 -0.04 1.64 1.43 2dj9A1 LEU 8 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 2dj9A1 LEU 8 HD23 -0.29 0.01 0.00 -0.04 0.89 0.57 2dj9A1 THR 9 H -0.09 0.15 0.07 -0.55 8.28 7.87 2dj9A1 THR 9 HA 0.08 0.06 0.39 -0.75 4.39 4.16 2dj9A1 THR 9 HB 0.03 0.03 0.10 -0.04 4.32 4.44 2dj9A1 THR 9 HG23 0.07 0.00 0.12 -0.04 1.22 1.37 2dj9A1 GLY 10 H 0.13 0.22 0.25 -0.55 8.43 8.49 2dj9A1 GLY 10 HA2 0.09 0.04 0.33 -0.51 4.01 3.97 2dj9A1 GLY 10 HA3 0.12 0.16 0.56 -0.51 4.01 4.34 2dj9A1 PHE 11 H 0.34 0.44 -0.26 -0.55 8.34 8.32 2dj9A1 PHE 11 HA 0.05 0.13 0.64 -0.75 4.62 4.68 2dj9A1 PHE 11 HB2 0.02 -0.07 0.00 -0.04 3.15 3.07 2dj9A1 PHE 11 HB3 0.03 0.00 -0.25 -0.04 3.06 2.80 2dj9A1 PHE 11 HD2 0.03 0.02 -0.59 -0.04 7.28 6.70 2dj9A1 PHE 11 HE2 0.01 0.08 -0.08 -0.04 7.38 7.35 2dj9A1 PHE 11 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 2dj9A1 MET 12 H 0.05 0.67 0.10 -0.55 8.47 8.74 2dj9A1 MET 12 HA 0.08 0.23 0.88 -0.75 4.52 4.95 2dj9A1 MET 12 HB2 0.03 -0.05 0.12 -0.04 2.15 2.20 2dj9A1 MET 12 HB3 0.03 0.12 0.28 -0.04 2.03 2.42 2dj9A1 MET 12 HG2 0.05 -0.05 -0.23 -0.04 2.63 2.35 2dj9A1 MET 12 HG3 0.05 0.09 0.03 -0.04 2.56 2.69 2dj9A1 MET 12 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2dj9A1 ARG 13 H 0.10 0.40 0.22 -0.55 8.46 8.63 2dj9A1 ARG 13 HA 0.09 0.28 1.01 -0.75 4.34 4.96 2dj9A1 ARG 13 HB2 0.09 -0.16 -0.14 -0.04 1.90 1.65 2dj9A1 ARG 13 HB3 0.08 0.04 -0.37 -0.04 1.80 1.50 2dj9A1 ARG 13 HG2 0.05 0.14 -0.29 -0.04 1.67 1.53 2dj9A1 ARG 13 HG3 0.06 -0.07 -0.24 -0.04 1.67 1.38 2dj9A1 ARG 13 HD2 0.03 -0.02 -0.14 -0.04 3.22 3.05 2dj9A1 ARG 13 HD3 0.04 -0.04 -0.14 -0.04 3.22 3.03 2dj9A1 THR 14 H 0.05 0.51 0.32 -0.55 8.28 8.62 2dj9A1 THR 14 HA 0.06 0.28 0.87 -0.75 4.39 4.85 2dj9A1 THR 14 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 2dj9A1 THR 14 HG23 0.04 0.04 -0.08 -0.04 1.22 1.17 2dj9A1 PRO 15 HA -0.02 0.14 0.46 -0.51 4.44 4.51 2dj9A1 PRO 15 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.21 2dj9A1 PRO 15 HB3 -0.08 0.06 0.12 -0.04 2.02 2.07 2dj9A1 PRO 15 HG2 -0.09 0.05 0.06 -0.04 2.03 2.01 2dj9A1 PRO 15 HG3 -0.13 0.08 0.05 -0.04 2.03 1.99 2dj9A1 PRO 15 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2dj9A1 PRO 15 HD3 0.03 0.21 0.24 -0.04 3.65 4.09 2dj9A1 ASP 16 H 0.01 -0.05 -0.76 -0.55 8.40 7.05 2dj9A1 ASP 16 HA -0.00 0.16 0.56 -0.75 4.63 4.59 2dj9A1 ASP 16 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 2dj9A1 ASP 16 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.61 2dj9A1 GLY 17 H 0.02 0.43 -0.22 -0.55 8.43 8.11 2dj9A1 GLY 17 HA2 0.02 0.04 0.23 -0.51 4.01 3.80 2dj9A1 GLY 17 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 2dj9A1 ARG 18 H 0.03 0.08 0.08 -0.55 8.46 8.10 2dj9A1 ARG 18 HA 0.04 0.21 0.91 -0.75 4.34 4.75 2dj9A1 ARG 18 HB2 0.03 0.11 -0.27 -0.04 1.90 1.73 2dj9A1 ARG 18 HB3 0.03 -0.08 -0.07 -0.04 1.80 1.64 2dj9A1 ARG 18 HG2 0.05 0.01 -0.30 -0.04 1.67 1.38 2dj9A1 ARG 18 HG3 0.05 0.00 0.01 -0.04 1.67 1.69 2dj9A1 ARG 18 HD2 0.03 0.00 -0.08 -0.04 3.22 3.13 2dj9A1 ARG 18 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 2dj9A1 CYS 19 H 0.08 0.22 0.12 -0.55 8.50 8.38 2dj9A1 CYS 19 HA 0.13 0.26 0.85 -0.75 4.58 5.06 2dj9A1 CYS 19 HB2 0.23 0.03 0.08 -0.04 2.97 3.26 2dj9A1 CYS 19 HB3 0.35 -0.09 -0.14 -0.04 2.97 3.05 2dj9A1 LYS 20 H 0.09 0.75 0.14 -0.55 8.42 8.85 2dj9A1 LYS 20 HA 0.00 0.21 0.92 -0.75 4.32 4.70 2dj9A1 LYS 20 HB2 0.04 -0.03 -0.06 -0.04 1.87 1.78 2dj9A1 LYS 20 HB3 0.02 -0.00 0.15 -0.04 1.79 1.93 2dj9A1 LYS 20 HG2 0.07 0.20 -0.12 -0.04 1.46 1.56 2dj9A1 LYS 20 HG3 0.08 -0.01 0.07 -0.04 1.46 1.56 2dj9A1 LYS 20 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 2dj9A1 LYS 20 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2dj9A1 LYS 20 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.93 2dj9A1 LYS 20 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 2dj9A1 PRO 21 HA -0.39 0.21 0.66 -0.51 4.44 4.41 2dj9A1 PRO 21 HB2 -0.14 -0.03 -0.04 -0.04 2.28 2.03 2dj9A1 PRO 21 HB3 -0.53 0.11 -0.01 -0.04 2.02 1.55 2dj9A1 PRO 21 HG2 -0.48 0.04 0.03 -0.04 2.03 1.58 2dj9A1 PRO 21 HG3 -2.17 0.01 -0.04 -0.04 2.03 -0.20 2dj9A1 PRO 21 HD2 -0.15 0.11 0.20 -0.04 3.68 3.80 2dj9A1 PRO 21 HD3 -0.31 0.18 0.00 -0.04 3.65 3.48 2dj9A1 THR 22 H -0.04 0.75 0.37 -0.55 8.28 8.81 2dj9A1 THR 22 HA -0.07 0.07 0.81 -0.75 4.39 4.45 2dj9A1 THR 22 HB -0.04 -0.00 0.07 -0.04 4.32 4.31 2dj9A1 THR 22 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.18 2dj9A1 PHE 23 H -0.31 0.20 0.05 -0.55 8.34 7.73 2dj9A1 PHE 23 HA -0.04 0.26 0.77 -0.75 4.62 4.85 2dj9A1 PHE 23 HB2 -0.04 0.00 0.03 -0.04 3.15 3.10 2dj9A1 PHE 23 HB3 -0.07 0.03 -0.19 -0.04 3.06 2.78 2dj9A1 PHE 23 HD2 -0.07 0.07 -0.07 -0.04 7.28 7.17 2dj9A1 PHE 23 HE2 -0.05 0.01 0.02 -0.04 7.38 7.32 2dj9A1 PHE 23 HZ -0.03 -0.01 0.02 -0.04 7.32 7.25