============================================================================= 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 -9.561 3.916 5.641 -99.200 -91.000 PHE 11 1.000 2.803 -4.677 -1.896 -99.200 -91.000 PHE 23 1.000 4.183 -13.831 4.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A9 GLU 1 HA 0.03 -0.02 0.16 -0.75 4.29 3.71 2dj9A9 GLU 1 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 2dj9A9 GLU 1 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 2dj9A9 GLU 1 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 2dj9A9 GLU 1 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 2dj9A9 ASN 2 H 0.04 0.21 0.08 -0.55 8.53 8.31 2dj9A9 ASN 2 HA 0.06 0.09 0.74 -0.75 4.76 4.90 2dj9A9 ASN 2 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 2dj9A9 ASN 2 HB3 0.02 -0.00 0.12 -0.04 2.79 2.89 2dj9A9 ASN 2 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.93 2dj9A9 ASN 2 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.58 2dj9A9 PHE 3 H 0.16 0.20 0.15 -0.55 8.34 8.30 2dj9A9 PHE 3 HA 0.00 0.16 0.91 -0.75 4.62 4.95 2dj9A9 PHE 3 HB2 0.00 0.05 -0.07 -0.04 3.15 3.10 2dj9A9 PHE 3 HB3 0.00 -0.02 0.11 -0.04 3.06 3.12 2dj9A9 PHE 3 HD2 0.00 -0.02 -0.11 -0.04 7.28 7.11 2dj9A9 PHE 3 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2dj9A9 PHE 3 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 2dj9A9 ALA 4 H -0.41 0.20 0.08 -0.55 8.40 7.72 2dj9A9 ALA 4 HA -0.13 0.02 0.40 -0.75 4.34 3.88 2dj9A9 ALA 4 HB3 -0.18 0.03 0.10 -0.04 1.41 1.31 2dj9A9 GLY 5 H -0.05 0.20 0.23 -0.55 8.43 8.25 2dj9A9 GLY 5 HA2 -0.02 0.13 0.60 -0.51 4.01 4.20 2dj9A9 GLY 5 HA3 0.05 0.00 0.42 -0.51 4.01 3.98 2dj9A9 GLY 6 H -0.10 0.61 -0.00 -0.55 8.43 8.40 2dj9A9 GLY 6 HA2 0.03 -0.19 0.50 -0.51 4.01 3.84 2dj9A9 GLY 6 HA3 0.01 0.15 0.45 -0.51 4.01 4.11 2dj9A9 CYS 7 H 0.08 0.39 -0.09 -0.55 8.50 8.34 2dj9A9 CYS 7 HA -0.01 0.22 0.80 -0.75 4.58 4.83 2dj9A9 CYS 7 HB2 0.07 -0.01 -0.12 -0.04 2.97 2.87 2dj9A9 CYS 7 HB3 0.16 -0.19 -0.07 -0.04 2.97 2.83 2dj9A9 LEU 8 H 0.00 -0.00 -0.02 -0.55 8.37 7.81 2dj9A9 LEU 8 HA -0.11 0.22 0.58 -0.75 4.35 4.28 2dj9A9 LEU 8 HB2 -1.13 0.02 -0.06 -0.04 1.64 0.43 2dj9A9 LEU 8 HB3 -0.37 -0.08 0.13 -0.04 1.64 1.28 2dj9A9 LEU 8 HG -0.34 -0.06 -0.05 -0.04 1.64 1.15 2dj9A9 LEU 8 HD13 -0.57 0.02 -0.02 -0.04 0.93 0.32 2dj9A9 LEU 8 HD23 -0.16 0.03 -0.08 -0.04 0.89 0.65 2dj9A9 THR 9 H -0.08 0.15 0.08 -0.55 8.28 7.88 2dj9A9 THR 9 HA 0.04 0.07 0.42 -0.75 4.39 4.17 2dj9A9 THR 9 HB 0.00 0.03 0.12 -0.04 4.32 4.43 2dj9A9 THR 9 HG23 0.04 0.00 0.12 -0.04 1.22 1.34 2dj9A9 GLY 10 H 0.10 0.26 0.28 -0.55 8.43 8.51 2dj9A9 GLY 10 HA2 0.05 0.03 0.30 -0.51 4.01 3.89 2dj9A9 GLY 10 HA3 0.10 0.14 0.58 -0.51 4.01 4.33 2dj9A9 PHE 11 H 0.30 0.59 -0.21 -0.55 8.34 8.46 2dj9A9 PHE 11 HA 0.02 0.17 0.65 -0.75 4.62 4.71 2dj9A9 PHE 11 HB2 -0.00 -0.16 -0.06 -0.04 3.15 2.89 2dj9A9 PHE 11 HB3 0.00 -0.00 -0.28 -0.04 3.06 2.74 2dj9A9 PHE 11 HD2 0.01 -0.02 -0.73 -0.04 7.28 6.50 2dj9A9 PHE 11 HE2 0.01 0.10 -0.09 -0.04 7.38 7.36 2dj9A9 PHE 11 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2dj9A9 MET 12 H 0.03 0.91 0.26 -0.55 8.47 9.12 2dj9A9 MET 12 HA 0.06 0.10 1.04 -0.75 4.52 4.97 2dj9A9 MET 12 HB2 0.03 0.01 0.05 -0.04 2.15 2.19 2dj9A9 MET 12 HB3 0.02 0.05 0.16 -0.04 2.03 2.22 2dj9A9 MET 12 HG2 0.03 -0.02 -0.04 -0.04 2.63 2.55 2dj9A9 MET 12 HG3 0.04 0.03 -0.32 -0.04 2.56 2.26 2dj9A9 MET 12 HE3 0.05 0.01 -0.05 -0.04 2.10 2.06 2dj9A9 ARG 13 H 0.05 0.07 0.00 -0.55 8.46 8.03 2dj9A9 ARG 13 HA 0.07 0.13 0.71 -0.75 4.34 4.49 2dj9A9 ARG 13 HB2 0.03 -0.08 -0.16 -0.04 1.90 1.65 2dj9A9 ARG 13 HB3 0.03 0.04 -0.12 -0.04 1.80 1.71 2dj9A9 ARG 13 HG2 0.03 0.23 -0.26 -0.04 1.67 1.63 2dj9A9 ARG 13 HG3 0.03 -0.03 -0.20 -0.04 1.67 1.43 2dj9A9 ARG 13 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 2dj9A9 ARG 13 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 2dj9A9 THR 14 H 0.05 0.63 0.27 -0.55 8.28 8.68 2dj9A9 THR 14 HA 0.04 0.22 0.73 -0.75 4.39 4.63 2dj9A9 THR 14 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 2dj9A9 THR 14 HG23 0.03 0.05 0.03 -0.04 1.22 1.28 2dj9A9 PRO 15 HA 0.04 0.14 0.37 -0.51 4.44 4.48 2dj9A9 PRO 15 HB2 0.02 0.04 -0.01 -0.04 2.28 2.30 2dj9A9 PRO 15 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2dj9A9 PRO 15 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2dj9A9 PRO 15 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2dj9A9 PRO 15 HD2 0.03 0.06 0.25 -0.04 3.68 3.98 2dj9A9 PRO 15 HD3 0.04 0.22 0.17 -0.04 3.65 4.03 2dj9A9 ASP 16 H 0.02 -0.02 -0.50 -0.55 8.40 7.36 2dj9A9 ASP 16 HA 0.02 0.16 0.58 -0.75 4.63 4.63 2dj9A9 ASP 16 HB2 0.02 -0.15 0.04 -0.04 2.71 2.59 2dj9A9 ASP 16 HB3 0.02 0.05 0.04 -0.04 2.70 2.76 2dj9A9 GLY 17 H 0.03 0.16 -0.17 -0.55 8.43 7.90 2dj9A9 GLY 17 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 2dj9A9 GLY 17 HA3 0.02 0.21 0.81 -0.51 4.01 4.53 2dj9A9 ARG 18 H 0.03 -0.06 0.02 -0.55 8.46 7.90 2dj9A9 ARG 18 HA 0.04 0.13 0.59 -0.75 4.34 4.34 2dj9A9 ARG 18 HB2 0.03 0.04 0.02 -0.04 1.90 1.95 2dj9A9 ARG 18 HB3 0.03 -0.07 0.11 -0.04 1.80 1.83 2dj9A9 ARG 18 HG2 0.05 0.00 -0.43 -0.04 1.67 1.25 2dj9A9 ARG 18 HG3 0.05 0.04 -0.04 -0.04 1.67 1.68 2dj9A9 ARG 18 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 2dj9A9 ARG 18 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 2dj9A9 CYS 19 H 0.09 0.20 0.19 -0.55 8.50 8.43 2dj9A9 CYS 19 HA 0.14 0.20 0.89 -0.75 4.58 5.06 2dj9A9 CYS 19 HB2 0.16 0.03 0.13 -0.04 2.97 3.25 2dj9A9 CYS 19 HB3 0.31 -0.13 -0.08 -0.04 2.97 3.04 2dj9A9 LYS 20 H 0.10 0.57 0.19 -0.55 8.42 8.73 2dj9A9 LYS 20 HA -0.08 0.22 0.95 -0.75 4.32 4.66 2dj9A9 LYS 20 HB2 -0.06 0.08 0.06 -0.04 1.87 1.91 2dj9A9 LYS 20 HB3 0.00 -0.03 -0.11 -0.04 1.79 1.61 2dj9A9 LYS 20 HG2 0.02 0.08 0.10 -0.04 1.46 1.62 2dj9A9 LYS 20 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 2dj9A9 LYS 20 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 2dj9A9 LYS 20 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 2dj9A9 LYS 20 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 2dj9A9 LYS 20 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2dj9A9 PRO 21 HA -0.53 0.28 0.66 -0.51 4.44 4.34 2dj9A9 PRO 21 HB2 -0.24 -0.02 0.05 -0.04 2.28 2.02 2dj9A9 PRO 21 HB3 -0.44 0.12 0.10 -0.04 2.02 1.75 2dj9A9 PRO 21 HG2 -0.33 0.05 0.08 -0.04 2.03 1.79 2dj9A9 PRO 21 HG3 -1.48 0.03 0.01 -0.04 2.03 0.55 2dj9A9 PRO 21 HD2 -0.25 0.11 0.22 -0.04 3.68 3.71 2dj9A9 PRO 21 HD3 -0.45 0.18 0.22 -0.04 3.65 3.56 2dj9A9 THR 22 H -0.07 0.68 0.32 -0.55 8.28 8.67 2dj9A9 THR 22 HA -0.01 0.16 0.69 -0.75 4.39 4.48 2dj9A9 THR 22 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 2dj9A9 THR 22 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 2dj9A9 PHE 23 H 0.03 0.12 -0.46 -0.55 8.34 7.47 2dj9A9 PHE 23 HA -0.04 0.25 0.69 -0.75 4.62 4.76 2dj9A9 PHE 23 HB2 -0.03 0.01 -0.21 -0.04 3.15 2.88 2dj9A9 PHE 23 HB3 -0.05 0.01 0.03 -0.04 3.06 3.01 2dj9A9 PHE 23 HD2 -0.02 0.04 0.03 -0.04 7.28 7.29 2dj9A9 PHE 23 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.34 2dj9A9 PHE 23 HZ -0.01 -0.01 0.00 -0.04 7.32 7.27