============================================================================= 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 -10.151 -9.585 1.069 -99.200 -91.000 PHE 11 1.000 2.923 -4.927 -2.033 -99.200 -91.000 PHE 23 1.000 3.384 -13.772 5.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A2 GLU 1 HA -0.11 -0.14 0.20 -0.75 4.29 3.48 2dj9A2 GLU 1 HB2 -0.05 0.09 0.05 -0.04 2.09 2.15 2dj9A2 GLU 1 HB3 -0.05 0.10 0.11 -0.04 1.99 2.11 2dj9A2 GLU 1 HG2 -0.03 -0.07 0.09 -0.04 2.34 2.29 2dj9A2 GLU 1 HG3 -0.03 -0.02 0.14 -0.04 2.34 2.39 2dj9A2 ASN 2 H -0.19 0.01 0.04 -0.55 8.53 7.84 2dj9A2 ASN 2 HA -0.02 0.23 0.75 -0.75 4.76 4.96 2dj9A2 ASN 2 HB2 -0.21 -0.10 0.22 -0.04 2.88 2.75 2dj9A2 ASN 2 HB3 0.13 0.03 0.11 -0.04 2.79 3.02 2dj9A2 ASN 2 HD21 0.06 0.00 0.01 -0.04 7.03 7.06 2dj9A2 ASN 2 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 2dj9A2 PHE 3 H -0.44 0.10 0.11 -0.55 8.34 7.55 2dj9A2 PHE 3 HA 0.00 0.22 0.57 -0.75 4.62 4.66 2dj9A2 PHE 3 HB2 -0.00 0.02 0.13 -0.04 3.15 3.26 2dj9A2 PHE 3 HB3 -0.00 0.02 0.05 -0.04 3.06 3.08 2dj9A2 PHE 3 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.19 2dj9A2 PHE 3 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 2dj9A2 PHE 3 HZ -0.00 0.00 -0.00 -0.04 7.32 7.27 2dj9A2 ALA 4 H -0.33 -0.04 -0.41 -0.55 8.40 7.07 2dj9A2 ALA 4 HA -0.02 0.16 0.75 -0.75 4.34 4.47 2dj9A2 ALA 4 HB3 -0.18 0.03 -0.07 -0.04 1.41 1.15 2dj9A2 GLY 5 H 0.03 0.23 -0.04 -0.55 8.43 8.10 2dj9A2 GLY 5 HA2 0.01 0.15 0.41 -0.51 4.01 4.07 2dj9A2 GLY 5 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2dj9A2 GLY 6 H -0.00 0.60 0.09 -0.55 8.43 8.58 2dj9A2 GLY 6 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 2dj9A2 GLY 6 HA3 0.04 0.14 0.62 -0.51 4.01 4.31 2dj9A2 CYS 7 H 0.09 0.60 0.11 -0.55 8.50 8.75 2dj9A2 CYS 7 HA -0.00 0.21 0.72 -0.75 4.58 4.75 2dj9A2 CYS 7 HB2 0.07 -0.01 -0.11 -0.04 2.97 2.88 2dj9A2 CYS 7 HB3 0.14 -0.26 0.02 -0.04 2.97 2.83 2dj9A2 LEU 8 H 0.02 -0.03 0.03 -0.55 8.37 7.85 2dj9A2 LEU 8 HA -0.13 0.29 0.73 -0.75 4.35 4.48 2dj9A2 LEU 8 HB2 -0.82 -0.07 -0.00 -0.04 1.64 0.71 2dj9A2 LEU 8 HB3 -0.29 -0.13 0.17 -0.04 1.64 1.34 2dj9A2 LEU 8 HG -0.56 -0.02 -0.06 -0.04 1.64 0.95 2dj9A2 LEU 8 HD13 -0.98 0.01 -0.01 -0.04 0.93 -0.09 2dj9A2 LEU 8 HD23 -0.21 0.05 -0.05 -0.04 0.89 0.64 2dj9A2 THR 9 H -0.05 0.16 0.10 -0.55 8.28 7.94 2dj9A2 THR 9 HA -0.05 0.09 0.25 -0.75 4.39 3.93 2dj9A2 THR 9 HB -0.01 0.04 0.12 -0.04 4.32 4.43 2dj9A2 THR 9 HG23 0.10 0.00 0.00 -0.04 1.22 1.29 2dj9A2 GLY 10 H 0.34 0.03 -0.34 -0.55 8.43 7.91 2dj9A2 GLY 10 HA2 0.11 0.31 0.79 -0.51 4.01 4.71 2dj9A2 GLY 10 HA3 0.14 -0.03 0.31 -0.51 4.01 3.92 2dj9A2 PHE 11 H 0.28 0.57 -0.39 -0.55 8.34 8.25 2dj9A2 PHE 11 HA 0.02 0.17 0.72 -0.75 4.62 4.77 2dj9A2 PHE 11 HB2 -0.00 -0.47 0.07 -0.04 3.15 2.71 2dj9A2 PHE 11 HB3 0.00 0.08 -0.30 -0.04 3.06 2.80 2dj9A2 PHE 11 HD2 0.01 -0.14 -0.42 -0.04 7.28 6.68 2dj9A2 PHE 11 HE2 0.01 0.06 -0.05 -0.04 7.38 7.36 2dj9A2 PHE 11 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 2dj9A2 MET 12 H 0.02 0.80 0.16 -0.55 8.47 8.90 2dj9A2 MET 12 HA 0.06 0.17 0.84 -0.75 4.52 4.83 2dj9A2 MET 12 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 2dj9A2 MET 12 HB3 0.01 0.07 0.21 -0.04 2.03 2.29 2dj9A2 MET 12 HG2 0.02 -0.05 -0.35 -0.04 2.63 2.22 2dj9A2 MET 12 HG3 0.03 0.08 -0.03 -0.04 2.56 2.60 2dj9A2 MET 12 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 2dj9A2 ARG 13 H 0.06 0.10 0.16 -0.55 8.46 8.22 2dj9A2 ARG 13 HA 0.06 0.22 0.71 -0.75 4.34 4.57 2dj9A2 ARG 13 HB2 0.04 -0.09 -0.18 -0.04 1.90 1.63 2dj9A2 ARG 13 HB3 0.03 0.04 -0.12 -0.04 1.80 1.70 2dj9A2 ARG 13 HG2 0.02 0.12 -0.42 -0.04 1.67 1.36 2dj9A2 ARG 13 HG3 0.02 -0.07 -0.23 -0.04 1.67 1.35 2dj9A2 ARG 13 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.07 2dj9A2 ARG 13 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.07 2dj9A2 THR 14 H 0.03 0.63 0.29 -0.55 8.28 8.68 2dj9A2 THR 14 HA 0.02 0.20 0.58 -0.75 4.39 4.44 2dj9A2 THR 14 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 2dj9A2 THR 14 HG23 0.01 0.07 0.05 -0.04 1.22 1.31 2dj9A2 PRO 15 HA 0.01 0.14 0.43 -0.51 4.44 4.51 2dj9A2 PRO 15 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 2dj9A2 PRO 15 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 2dj9A2 PRO 15 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 2dj9A2 PRO 15 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 2dj9A2 PRO 15 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2dj9A2 PRO 15 HD3 0.01 0.24 0.22 -0.04 3.65 4.07 2dj9A2 ASP 16 H 0.01 0.04 -0.44 -0.55 8.40 7.46 2dj9A2 ASP 16 HA 0.01 0.20 0.61 -0.75 4.63 4.69 2dj9A2 ASP 16 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 2dj9A2 ASP 16 HB3 0.01 0.01 0.03 -0.04 2.70 2.70 2dj9A2 GLY 17 H 0.01 0.50 -0.51 -0.55 8.43 7.88 2dj9A2 GLY 17 HA2 0.01 0.07 0.19 -0.51 4.01 3.77 2dj9A2 GLY 17 HA3 0.01 0.11 0.38 -0.51 4.01 4.00 2dj9A2 ARG 18 H 0.02 0.02 -0.07 -0.55 8.46 7.87 2dj9A2 ARG 18 HA 0.03 0.21 0.91 -0.75 4.34 4.75 2dj9A2 ARG 18 HB2 0.02 0.07 -0.11 -0.04 1.90 1.85 2dj9A2 ARG 18 HB3 0.02 -0.08 0.09 -0.04 1.80 1.79 2dj9A2 ARG 18 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.45 2dj9A2 ARG 18 HG3 0.04 0.02 -0.12 -0.04 1.67 1.57 2dj9A2 ARG 18 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 2dj9A2 ARG 18 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 2dj9A2 CYS 19 H 0.07 0.23 0.08 -0.55 8.50 8.34 2dj9A2 CYS 19 HA 0.14 0.17 0.62 -0.75 4.58 4.76 2dj9A2 CYS 19 HB2 0.17 0.04 0.17 -0.04 2.97 3.30 2dj9A2 CYS 19 HB3 0.30 -0.12 -0.04 -0.04 2.97 3.07 2dj9A2 LYS 20 H 0.07 0.64 0.10 -0.55 8.42 8.67 2dj9A2 LYS 20 HA -0.06 0.22 0.96 -0.75 4.32 4.69 2dj9A2 LYS 20 HB2 -0.06 0.08 0.03 -0.04 1.87 1.89 2dj9A2 LYS 20 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.64 2dj9A2 LYS 20 HG2 0.01 0.19 0.18 -0.04 1.46 1.80 2dj9A2 LYS 20 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 2dj9A2 LYS 20 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.65 2dj9A2 LYS 20 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 2dj9A2 LYS 20 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2dj9A2 LYS 20 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2dj9A2 PRO 21 HA -0.61 0.16 0.66 -0.51 4.44 4.13 2dj9A2 PRO 21 HB2 -0.29 0.05 0.01 -0.04 2.28 2.01 2dj9A2 PRO 21 HB3 -0.52 -0.02 0.07 -0.04 2.02 1.51 2dj9A2 PRO 21 HG2 -0.39 0.06 0.07 -0.04 2.03 1.72 2dj9A2 PRO 21 HG3 -1.82 -0.01 0.02 -0.04 2.03 0.18 2dj9A2 PRO 21 HD2 -0.25 0.12 0.21 -0.04 3.68 3.73 2dj9A2 PRO 21 HD3 -0.38 0.27 0.23 -0.04 3.65 3.72 2dj9A2 THR 22 H -0.08 0.63 0.33 -0.55 8.28 8.62 2dj9A2 THR 22 HA -0.02 0.16 0.60 -0.75 4.39 4.37 2dj9A2 THR 22 HB 0.05 0.03 -0.02 -0.04 4.32 4.34 2dj9A2 THR 22 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2dj9A2 PHE 23 H 0.10 0.07 0.02 -0.55 8.34 7.98 2dj9A2 PHE 23 HA -0.03 0.25 0.56 -0.75 4.62 4.64 2dj9A2 PHE 23 HB2 -0.01 0.01 0.00 -0.04 3.15 3.11 2dj9A2 PHE 23 HB3 -0.01 -0.02 0.08 -0.04 3.06 3.07 2dj9A2 PHE 23 HD2 -0.00 0.00 0.00 -0.04 7.28 7.24 2dj9A2 PHE 23 HE2 0.00 -0.00 0.00 -0.04 7.38 7.34 2dj9A2 PHE 23 HZ 0.00 -0.00 0.00 -0.04 7.32 7.28