============================================================================= 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 -13.918 4.221 3.642 -99.200 -91.000 PHE 11 1.000 2.882 -4.833 -1.982 -99.200 -91.000 PHE 23 1.000 1.312 -9.834 9.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A20 GLU 1 HA 0.05 0.03 0.20 -0.75 4.29 3.81 2dj9A20 GLU 1 HB2 0.11 -0.13 0.14 -0.04 2.09 2.17 2dj9A20 GLU 1 HB3 0.04 0.05 0.00 -0.04 1.99 2.04 2dj9A20 GLU 1 HG2 0.03 0.02 0.03 -0.04 2.34 2.39 2dj9A20 GLU 1 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 2dj9A20 ASN 2 H 0.10 0.15 0.11 -0.55 8.53 8.35 2dj9A20 ASN 2 HA -0.05 0.22 0.64 -0.75 4.76 4.83 2dj9A20 ASN 2 HB2 -0.29 0.00 0.07 -0.04 2.88 2.63 2dj9A20 ASN 2 HB3 -0.20 0.01 0.15 -0.04 2.79 2.72 2dj9A20 ASN 2 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 2dj9A20 ASN 2 HD22 -0.08 -0.00 0.02 -0.04 7.74 7.63 2dj9A20 PHE 3 H 0.24 0.19 -0.19 -0.55 8.34 8.03 2dj9A20 PHE 3 HA 0.01 0.13 0.58 -0.75 4.62 4.58 2dj9A20 PHE 3 HB2 0.01 0.05 0.07 -0.04 3.15 3.24 2dj9A20 PHE 3 HB3 0.01 0.03 0.16 -0.04 3.06 3.22 2dj9A20 PHE 3 HD2 0.00 0.01 0.02 -0.04 7.28 7.27 2dj9A20 PHE 3 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 2dj9A20 PHE 3 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2dj9A20 ALA 4 H 0.03 0.19 -0.85 -0.55 8.40 7.22 2dj9A20 ALA 4 HA 0.07 0.11 0.53 -0.75 4.34 4.29 2dj9A20 ALA 4 HB3 0.03 0.04 -0.05 -0.04 1.41 1.38 2dj9A20 GLY 5 H 0.01 0.10 -0.01 -0.55 8.43 7.98 2dj9A20 GLY 5 HA2 0.02 -0.03 0.31 -0.51 4.01 3.80 2dj9A20 GLY 5 HA3 0.04 0.15 0.65 -0.51 4.01 4.34 2dj9A20 GLY 6 H 0.01 0.12 0.17 -0.55 8.43 8.18 2dj9A20 GLY 6 HA2 0.04 -0.16 0.41 -0.51 4.01 3.79 2dj9A20 GLY 6 HA3 0.06 0.34 0.86 -0.51 4.01 4.76 2dj9A20 CYS 7 H 0.10 0.57 0.18 -0.55 8.50 8.81 2dj9A20 CYS 7 HA 0.01 0.16 0.70 -0.75 4.58 4.69 2dj9A20 CYS 7 HB2 0.07 0.05 -0.04 -0.04 2.97 3.01 2dj9A20 CYS 7 HB3 0.16 -0.20 0.06 -0.04 2.97 2.94 2dj9A20 LEU 8 H -0.00 -0.03 0.04 -0.55 8.37 7.83 2dj9A20 LEU 8 HA -0.09 0.28 0.71 -0.75 4.35 4.50 2dj9A20 LEU 8 HB2 -0.87 -0.05 0.00 -0.04 1.64 0.68 2dj9A20 LEU 8 HB3 -0.25 -0.13 0.16 -0.04 1.64 1.38 2dj9A20 LEU 8 HG -0.55 -0.03 -0.06 -0.04 1.64 0.95 2dj9A20 LEU 8 HD13 -0.82 0.01 -0.02 -0.04 0.93 0.06 2dj9A20 LEU 8 HD23 -0.18 0.05 -0.07 -0.04 0.89 0.66 2dj9A20 THR 9 H 0.02 0.12 0.09 -0.55 8.28 7.95 2dj9A20 THR 9 HA 0.06 0.14 0.22 -0.75 4.39 4.05 2dj9A20 THR 9 HB 0.04 0.03 0.11 -0.04 4.32 4.46 2dj9A20 THR 9 HG23 0.13 -0.02 0.05 -0.04 1.22 1.34 2dj9A20 GLY 10 H 0.37 0.00 -0.23 -0.55 8.43 8.02 2dj9A20 GLY 10 HA2 0.12 0.32 0.87 -0.51 4.01 4.81 2dj9A20 GLY 10 HA3 0.11 0.00 0.35 -0.51 4.01 3.97 2dj9A20 PHE 11 H 0.31 0.57 -0.41 -0.55 8.34 8.26 2dj9A20 PHE 11 HA 0.02 0.21 0.68 -0.75 4.62 4.78 2dj9A20 PHE 11 HB2 0.01 -0.35 0.08 -0.04 3.15 2.85 2dj9A20 PHE 11 HB3 0.01 0.02 -0.23 -0.04 3.06 2.82 2dj9A20 PHE 11 HD2 0.01 -0.16 -0.41 -0.04 7.28 6.68 2dj9A20 PHE 11 HE2 0.01 0.05 -0.07 -0.04 7.38 7.32 2dj9A20 PHE 11 HZ 0.01 0.04 -0.04 -0.04 7.32 7.28 2dj9A20 MET 12 H 0.01 0.80 0.14 -0.55 8.47 8.87 2dj9A20 MET 12 HA 0.06 0.12 0.68 -0.75 4.52 4.62 2dj9A20 MET 12 HB2 0.00 -0.00 0.06 -0.04 2.15 2.17 2dj9A20 MET 12 HB3 -0.01 0.11 0.21 -0.04 2.03 2.30 2dj9A20 MET 12 HG2 0.01 -0.04 -0.29 -0.04 2.63 2.27 2dj9A20 MET 12 HG3 0.01 0.04 -0.05 -0.04 2.56 2.53 2dj9A20 MET 12 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 2dj9A20 ARG 13 H 0.06 0.15 0.24 -0.55 8.46 8.35 2dj9A20 ARG 13 HA 0.06 0.42 0.87 -0.75 4.34 4.94 2dj9A20 ARG 13 HB2 0.04 -0.08 -0.13 -0.04 1.90 1.69 2dj9A20 ARG 13 HB3 0.02 -0.06 -0.08 -0.04 1.80 1.64 2dj9A20 ARG 13 HG2 0.01 0.19 -0.32 -0.04 1.67 1.51 2dj9A20 ARG 13 HG3 0.02 0.05 -0.18 -0.04 1.67 1.51 2dj9A20 ARG 13 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.08 2dj9A20 ARG 13 HD3 -0.00 0.02 -0.11 -0.04 3.22 3.08 2dj9A20 THR 14 H 0.02 0.38 0.22 -0.55 8.28 8.36 2dj9A20 THR 14 HA 0.01 0.23 0.67 -0.75 4.39 4.54 2dj9A20 THR 14 HB 0.00 0.02 0.15 -0.04 4.32 4.45 2dj9A20 THR 14 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 2dj9A20 PRO 15 HA -0.01 0.14 0.43 -0.51 4.44 4.49 2dj9A20 PRO 15 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2dj9A20 PRO 15 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2dj9A20 PRO 15 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2dj9A20 PRO 15 HG3 -0.01 0.08 0.09 -0.04 2.03 2.16 2dj9A20 PRO 15 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2dj9A20 PRO 15 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2dj9A20 ASP 16 H -0.00 -0.01 -0.51 -0.55 8.40 7.34 2dj9A20 ASP 16 HA -0.00 0.16 0.52 -0.75 4.63 4.56 2dj9A20 ASP 16 HB2 0.00 -0.11 -0.01 -0.04 2.71 2.56 2dj9A20 ASP 16 HB3 0.00 0.05 0.05 -0.04 2.70 2.77 2dj9A20 GLY 17 H 0.00 0.44 -0.33 -0.55 8.43 8.00 2dj9A20 GLY 17 HA2 -0.00 0.08 0.24 -0.51 4.01 3.82 2dj9A20 GLY 17 HA3 -0.00 0.17 0.73 -0.51 4.01 4.40 2dj9A20 ARG 18 H 0.01 -0.10 -0.05 -0.55 8.46 7.77 2dj9A20 ARG 18 HA 0.03 0.18 0.53 -0.75 4.34 4.32 2dj9A20 ARG 18 HB2 0.02 -0.08 0.04 -0.04 1.90 1.83 2dj9A20 ARG 18 HB3 0.03 0.04 0.02 -0.04 1.80 1.84 2dj9A20 ARG 18 HG2 0.01 -0.07 -0.13 -0.04 1.67 1.43 2dj9A20 ARG 18 HG3 0.01 0.03 -0.03 -0.04 1.67 1.63 2dj9A20 ARG 18 HD2 0.01 0.07 -0.21 -0.04 3.22 3.05 2dj9A20 ARG 18 HD3 0.01 0.03 -0.09 -0.04 3.22 3.13 2dj9A20 CYS 19 H 0.07 0.20 0.10 -0.55 8.50 8.33 2dj9A20 CYS 19 HA 0.15 0.17 0.79 -0.75 4.58 4.94 2dj9A20 CYS 19 HB2 0.18 0.02 0.12 -0.04 2.97 3.25 2dj9A20 CYS 19 HB3 0.33 -0.11 -0.07 -0.04 2.97 3.09 2dj9A20 LYS 20 H 0.09 0.55 0.02 -0.55 8.42 8.53 2dj9A20 LYS 20 HA -0.04 0.22 1.00 -0.75 4.32 4.74 2dj9A20 LYS 20 HB2 -0.00 -0.07 -0.04 -0.04 1.87 1.72 2dj9A20 LYS 20 HB3 -0.03 0.02 0.16 -0.04 1.79 1.90 2dj9A20 LYS 20 HG2 -0.10 0.29 -0.10 -0.04 1.46 1.52 2dj9A20 LYS 20 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 2dj9A20 LYS 20 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 2dj9A20 LYS 20 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 2dj9A20 LYS 20 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.84 2dj9A20 LYS 20 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 2dj9A20 PRO 21 HA -0.62 0.24 0.60 -0.51 4.44 4.15 2dj9A20 PRO 21 HB2 -0.24 0.01 0.01 -0.04 2.28 2.02 2dj9A20 PRO 21 HB3 -0.38 0.05 0.07 -0.04 2.02 1.72 2dj9A20 PRO 21 HG2 -0.29 0.04 0.07 -0.04 2.03 1.80 2dj9A20 PRO 21 HG3 -1.25 -0.00 0.03 -0.04 2.03 0.77 2dj9A20 PRO 21 HD2 -0.20 0.11 0.24 -0.04 3.68 3.78 2dj9A20 PRO 21 HD3 -0.39 0.18 0.06 -0.04 3.65 3.46 2dj9A20 THR 22 H -0.11 0.55 0.36 -0.55 8.28 8.53 2dj9A20 THR 22 HA -0.14 0.15 0.85 -0.75 4.39 4.50 2dj9A20 THR 22 HB -0.09 0.07 -0.01 -0.04 4.32 4.24 2dj9A20 THR 22 HG23 0.09 0.00 -0.06 -0.04 1.22 1.21 2dj9A20 PHE 23 H -0.28 0.16 0.05 -0.55 8.34 7.72 2dj9A20 PHE 23 HA -0.03 0.04 0.19 -0.75 4.62 4.08 2dj9A20 PHE 23 HB2 -0.02 0.31 0.24 -0.04 3.15 3.64 2dj9A20 PHE 23 HB3 -0.02 -0.01 0.11 -0.04 3.06 3.10 2dj9A20 PHE 23 HD2 -0.01 0.05 -0.14 -0.04 7.28 7.13 2dj9A20 PHE 23 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 2dj9A20 PHE 23 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26