============================================================================= 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 -12.285 6.734 6.190 -99.200 -91.000 PHE 11 1.000 2.585 -4.728 -1.807 -99.200 -91.000 PHE 23 1.000 -0.615 -9.585 5.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A13 GLU 1 HA -0.19 -0.03 0.18 -0.75 4.29 3.50 2dj9A13 GLU 1 HB2 -0.09 0.00 0.05 -0.04 2.09 2.02 2dj9A13 GLU 1 HB3 -0.12 -0.11 0.12 -0.04 1.99 1.84 2dj9A13 GLU 1 HG2 -0.10 0.02 -0.23 -0.04 2.34 1.98 2dj9A13 GLU 1 HG3 -0.08 -0.00 -0.04 -0.04 2.34 2.18 2dj9A13 ASN 2 H -0.19 0.15 0.04 -0.55 8.53 7.99 2dj9A13 ASN 2 HA -0.21 0.07 0.64 -0.75 4.76 4.51 2dj9A13 ASN 2 HB2 -0.08 -0.00 0.07 -0.04 2.88 2.83 2dj9A13 ASN 2 HB3 -0.04 0.04 -0.25 -0.04 2.79 2.49 2dj9A13 ASN 2 HD21 -0.03 0.01 0.00 -0.04 7.03 6.96 2dj9A13 ASN 2 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 2dj9A13 PHE 3 H -0.12 0.16 0.16 -0.55 8.34 7.98 2dj9A13 PHE 3 HA 0.01 0.18 0.72 -0.75 4.62 4.78 2dj9A13 PHE 3 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 2dj9A13 PHE 3 HB3 0.01 0.00 0.05 -0.04 3.06 3.08 2dj9A13 PHE 3 HD2 0.01 -0.02 0.02 -0.04 7.28 7.24 2dj9A13 PHE 3 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.31 2dj9A13 PHE 3 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 2dj9A13 ALA 4 H 0.14 0.05 0.01 -0.55 8.40 8.07 2dj9A13 ALA 4 HA 0.08 0.15 0.80 -0.75 4.34 4.62 2dj9A13 ALA 4 HB3 0.07 0.03 0.11 -0.04 1.41 1.57 2dj9A13 GLY 5 H 0.06 0.37 -0.11 -0.55 8.43 8.20 2dj9A13 GLY 5 HA2 0.03 0.23 0.73 -0.51 4.01 4.49 2dj9A13 GLY 5 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 2dj9A13 GLY 6 H 0.06 0.06 0.03 -0.55 8.43 8.04 2dj9A13 GLY 6 HA2 0.10 0.24 1.07 -0.51 4.01 4.92 2dj9A13 GLY 6 HA3 0.09 -0.01 0.33 -0.51 4.01 3.91 2dj9A13 CYS 7 H 0.14 0.48 0.09 -0.55 8.50 8.66 2dj9A13 CYS 7 HA 0.03 0.14 0.50 -0.75 4.58 4.49 2dj9A13 CYS 7 HB2 0.08 0.03 -0.08 -0.04 2.97 2.95 2dj9A13 CYS 7 HB3 0.14 -0.15 0.02 -0.04 2.97 2.93 2dj9A13 LEU 8 H -0.09 0.02 -0.02 -0.55 8.37 7.73 2dj9A13 LEU 8 HA -0.11 0.23 0.67 -0.75 4.35 4.39 2dj9A13 LEU 8 HB2 -1.44 0.04 -0.07 -0.04 1.64 0.13 2dj9A13 LEU 8 HB3 -0.37 -0.08 0.13 -0.04 1.64 1.28 2dj9A13 LEU 8 HG -0.46 -0.07 -0.06 -0.04 1.64 1.02 2dj9A13 LEU 8 HD13 -0.58 0.02 -0.02 -0.04 0.93 0.30 2dj9A13 LEU 8 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.62 2dj9A13 THR 9 H -0.04 0.14 0.07 -0.55 8.28 7.90 2dj9A13 THR 9 HA 0.06 0.05 0.41 -0.75 4.39 4.15 2dj9A13 THR 9 HB 0.02 0.03 0.11 -0.04 4.32 4.44 2dj9A13 THR 9 HG23 0.09 0.00 0.11 -0.04 1.22 1.38 2dj9A13 GLY 10 H 0.11 0.21 0.24 -0.55 8.43 8.44 2dj9A13 GLY 10 HA2 0.23 0.04 0.28 -0.51 4.01 4.05 2dj9A13 GLY 10 HA3 0.17 0.12 0.49 -0.51 4.01 4.28 2dj9A13 PHE 11 H 0.36 0.45 -0.14 -0.55 8.34 8.46 2dj9A13 PHE 11 HA 0.08 0.23 0.70 -0.75 4.62 4.87 2dj9A13 PHE 11 HB2 0.04 -0.07 -0.06 -0.04 3.15 3.02 2dj9A13 PHE 11 HB3 0.04 -0.02 -0.32 -0.04 3.06 2.72 2dj9A13 PHE 11 HD2 0.04 -0.03 -0.87 -0.04 7.28 6.38 2dj9A13 PHE 11 HE2 0.02 0.10 -0.07 -0.04 7.38 7.39 2dj9A13 PHE 11 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 2dj9A13 MET 12 H 0.04 0.77 0.23 -0.55 8.47 8.96 2dj9A13 MET 12 HA 0.09 0.18 0.87 -0.75 4.52 4.90 2dj9A13 MET 12 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2dj9A13 MET 12 HB3 0.01 0.01 0.21 -0.04 2.03 2.21 2dj9A13 MET 12 HG2 0.02 0.05 -0.30 -0.04 2.63 2.36 2dj9A13 MET 12 HG3 0.02 0.03 0.02 -0.04 2.56 2.59 2dj9A13 MET 12 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2dj9A13 ARG 13 H 0.08 0.62 0.32 -0.55 8.46 8.93 2dj9A13 ARG 13 HA 0.08 0.09 0.79 -0.75 4.34 4.55 2dj9A13 ARG 13 HB2 0.07 -0.15 -0.24 -0.04 1.90 1.55 2dj9A13 ARG 13 HB3 0.05 0.11 -0.21 -0.04 1.80 1.71 2dj9A13 ARG 13 HG2 0.04 0.15 -0.26 -0.04 1.67 1.55 2dj9A13 ARG 13 HG3 0.05 -0.10 -0.21 -0.04 1.67 1.36 2dj9A13 ARG 13 HD2 0.02 -0.04 -0.15 -0.04 3.22 3.02 2dj9A13 ARG 13 HD3 0.03 -0.02 -0.23 -0.04 3.22 2.96 2dj9A13 THR 14 H 0.05 0.73 0.40 -0.55 8.28 8.91 2dj9A13 THR 14 HA 0.02 0.21 0.58 -0.75 4.39 4.44 2dj9A13 THR 14 HB 0.01 0.02 0.16 -0.04 4.32 4.47 2dj9A13 THR 14 HG23 0.02 0.07 0.06 -0.04 1.22 1.33 2dj9A13 PRO 15 HA 0.00 0.14 0.39 -0.51 4.44 4.46 2dj9A13 PRO 15 HB2 -0.00 0.04 0.03 -0.04 2.28 2.30 2dj9A13 PRO 15 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 2dj9A13 PRO 15 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 2dj9A13 PRO 15 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2dj9A13 PRO 15 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 2dj9A13 PRO 15 HD3 0.00 0.24 0.21 -0.04 3.65 4.05 2dj9A13 ASP 16 H 0.01 -0.11 -0.75 -0.55 8.40 7.01 2dj9A13 ASP 16 HA 0.01 0.21 0.79 -0.75 4.63 4.89 2dj9A13 ASP 16 HB2 0.01 0.01 0.00 -0.04 2.71 2.69 2dj9A13 ASP 16 HB3 0.01 -0.10 0.02 -0.04 2.70 2.59 2dj9A13 GLY 17 H 0.02 0.00 0.01 -0.55 8.43 7.91 2dj9A13 GLY 17 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 2dj9A13 GLY 17 HA3 0.01 0.22 0.89 -0.51 4.01 4.62 2dj9A13 ARG 18 H 0.03 -0.09 0.20 -0.55 8.46 8.04 2dj9A13 ARG 18 HA 0.04 0.24 0.97 -0.75 4.34 4.84 2dj9A13 ARG 18 HB2 0.03 0.04 -0.03 -0.04 1.90 1.89 2dj9A13 ARG 18 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 2dj9A13 ARG 18 HG2 0.06 0.03 -0.31 -0.04 1.67 1.41 2dj9A13 ARG 18 HG3 0.05 0.03 0.02 -0.04 1.67 1.72 2dj9A13 ARG 18 HD2 0.02 0.00 -0.04 -0.04 3.22 3.17 2dj9A13 ARG 18 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2dj9A13 CYS 19 H 0.09 0.21 0.11 -0.55 8.50 8.36 2dj9A13 CYS 19 HA 0.17 0.18 0.82 -0.75 4.58 4.99 2dj9A13 CYS 19 HB2 0.15 0.03 0.14 -0.04 2.97 3.25 2dj9A13 CYS 19 HB3 0.25 -0.11 -0.07 -0.04 2.97 3.00 2dj9A13 LYS 20 H 0.13 0.69 0.12 -0.55 8.42 8.80 2dj9A13 LYS 20 HA -0.00 0.20 0.86 -0.75 4.32 4.63 2dj9A13 LYS 20 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 2dj9A13 LYS 20 HB3 0.00 0.08 0.18 -0.04 1.79 2.01 2dj9A13 LYS 20 HG2 -0.08 0.11 -0.36 -0.04 1.46 1.10 2dj9A13 LYS 20 HG3 -0.05 0.00 0.01 -0.04 1.46 1.38 2dj9A13 LYS 20 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 2dj9A13 LYS 20 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2dj9A13 LYS 20 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 2dj9A13 LYS 20 HE3 -0.04 -0.05 -0.00 -0.04 2.99 2.86 2dj9A13 PRO 21 HA -0.72 0.22 0.59 -0.51 4.44 4.02 2dj9A13 PRO 21 HB2 -0.24 -0.00 0.10 -0.04 2.28 2.10 2dj9A13 PRO 21 HB3 -0.45 0.06 0.11 -0.04 2.02 1.71 2dj9A13 PRO 21 HG2 -0.23 0.03 0.10 -0.04 2.03 1.89 2dj9A13 PRO 21 HG3 -1.10 0.04 0.04 -0.04 2.03 0.98 2dj9A13 PRO 21 HD2 -0.16 0.08 0.26 -0.04 3.68 3.82 2dj9A13 PRO 21 HD3 -0.20 0.30 0.23 -0.04 3.65 3.94 2dj9A13 THR 22 H -0.09 0.71 0.43 -0.55 8.28 8.79 2dj9A13 THR 22 HA -0.15 0.20 0.88 -0.75 4.39 4.56 2dj9A13 THR 22 HB -0.11 0.05 -0.04 -0.04 4.32 4.19 2dj9A13 THR 22 HG23 -0.11 0.00 -0.18 -0.04 1.22 0.90 2dj9A13 PHE 23 H 0.05 0.16 0.10 -0.55 8.34 8.09 2dj9A13 PHE 23 HA -0.03 0.27 0.72 -0.75 4.62 4.82 2dj9A13 PHE 23 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 2dj9A13 PHE 23 HB3 -0.01 0.02 0.08 -0.04 3.06 3.10 2dj9A13 PHE 23 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.19 2dj9A13 PHE 23 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 2dj9A13 PHE 23 HZ 0.01 0.01 -0.04 -0.04 7.32 7.25