============================================================================= 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 -10.943 -2.427 4.902 -99.200 -91.000 PHE 11 1.000 2.356 -4.426 -1.828 -99.200 -91.000 PHE 23 1.000 9.089 -9.372 3.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj9A12 GLU 1 HA 0.02 -0.04 0.19 -0.75 4.29 3.71 2dj9A12 GLU 1 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 2dj9A12 GLU 1 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 2dj9A12 GLU 1 HG2 0.02 0.02 -0.14 -0.04 2.34 2.20 2dj9A12 GLU 1 HG3 0.01 0.00 -0.02 -0.04 2.34 2.30 2dj9A12 ASN 2 H 0.05 0.18 0.12 -0.55 8.53 8.33 2dj9A12 ASN 2 HA 0.07 0.20 0.92 -0.75 4.76 5.19 2dj9A12 ASN 2 HB2 0.03 -0.02 0.03 -0.04 2.88 2.88 2dj9A12 ASN 2 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 2dj9A12 ASN 2 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2dj9A12 ASN 2 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 2dj9A12 PHE 3 H 0.13 0.22 0.05 -0.55 8.34 8.20 2dj9A12 PHE 3 HA 0.00 0.11 0.88 -0.75 4.62 4.86 2dj9A12 PHE 3 HB2 0.00 0.08 -0.24 -0.04 3.15 2.94 2dj9A12 PHE 3 HB3 -0.00 0.02 0.05 -0.04 3.06 3.09 2dj9A12 PHE 3 HD2 0.00 0.07 -0.07 -0.04 7.28 7.23 2dj9A12 PHE 3 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 2dj9A12 PHE 3 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 2dj9A12 ALA 4 H -0.28 0.14 0.09 -0.55 8.40 7.80 2dj9A12 ALA 4 HA -0.15 0.13 0.65 -0.75 4.34 4.22 2dj9A12 ALA 4 HB3 -0.16 0.00 0.07 -0.04 1.41 1.28 2dj9A12 GLY 5 H -0.91 -0.02 0.06 -0.55 8.43 7.01 2dj9A12 GLY 5 HA2 -0.66 -0.03 0.31 -0.51 4.01 3.11 2dj9A12 GLY 5 HA3 -0.38 0.11 0.62 -0.51 4.01 3.85 2dj9A12 GLY 6 H -0.04 0.09 0.15 -0.55 8.43 8.08 2dj9A12 GLY 6 HA2 -0.03 0.11 0.97 -0.51 4.01 4.54 2dj9A12 GLY 6 HA3 0.02 -0.00 0.42 -0.51 4.01 3.94 2dj9A12 CYS 7 H 0.07 0.47 0.14 -0.55 8.50 8.64 2dj9A12 CYS 7 HA -0.03 0.20 0.71 -0.75 4.58 4.70 2dj9A12 CYS 7 HB2 0.05 -0.01 -0.06 -0.04 2.97 2.90 2dj9A12 CYS 7 HB3 0.15 -0.19 0.02 -0.04 2.97 2.90 2dj9A12 LEU 8 H -0.30 0.00 -0.01 -0.55 8.37 7.52 2dj9A12 LEU 8 HA -0.25 0.27 0.79 -0.75 4.35 4.41 2dj9A12 LEU 8 HB2 -2.48 -0.01 -0.03 -0.04 1.64 -0.93 2dj9A12 LEU 8 HB3 -0.67 -0.11 0.13 -0.04 1.64 0.95 2dj9A12 LEU 8 HG -0.33 0.07 0.01 -0.04 1.64 1.34 2dj9A12 LEU 8 HD13 -0.44 -0.02 -0.11 -0.04 0.93 0.32 2dj9A12 LEU 8 HD23 -0.40 0.01 0.00 -0.04 0.89 0.45 2dj9A12 THR 9 H -0.16 0.16 0.06 -0.55 8.28 7.78 2dj9A12 THR 9 HA 0.05 0.06 0.40 -0.75 4.39 4.14 2dj9A12 THR 9 HB 0.01 0.04 0.10 -0.04 4.32 4.43 2dj9A12 THR 9 HG23 0.05 0.00 0.10 -0.04 1.22 1.33 2dj9A12 GLY 10 H 0.11 0.19 0.22 -0.55 8.43 8.41 2dj9A12 GLY 10 HA2 0.08 0.06 0.30 -0.51 4.01 3.94 2dj9A12 GLY 10 HA3 0.10 0.09 0.49 -0.51 4.01 4.17 2dj9A12 PHE 11 H 0.27 0.39 -0.15 -0.55 8.34 8.30 2dj9A12 PHE 11 HA -0.07 0.23 0.64 -0.75 4.62 4.67 2dj9A12 PHE 11 HB2 -0.03 0.01 0.03 -0.04 3.15 3.12 2dj9A12 PHE 11 HB3 -0.05 0.01 -0.27 -0.04 3.06 2.71 2dj9A12 PHE 11 HD2 -0.04 0.01 -0.67 -0.04 7.28 6.54 2dj9A12 PHE 11 HE2 -0.03 0.08 -0.08 -0.04 7.38 7.31 2dj9A12 PHE 11 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 2dj9A12 MET 12 H -0.06 0.89 0.18 -0.55 8.47 8.93 2dj9A12 MET 12 HA 0.00 0.09 0.73 -0.75 4.52 4.60 2dj9A12 MET 12 HB2 -0.05 0.03 0.26 -0.04 2.15 2.35 2dj9A12 MET 12 HB3 -0.02 0.04 0.04 -0.04 2.03 2.04 2dj9A12 MET 12 HG2 -0.05 0.01 0.00 -0.04 2.63 2.56 2dj9A12 MET 12 HG3 -0.04 0.01 0.02 -0.04 2.56 2.51 2dj9A12 MET 12 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2dj9A12 ARG 13 H 0.01 0.23 0.21 -0.55 8.46 8.36 2dj9A12 ARG 13 HA 0.03 0.06 0.54 -0.75 4.34 4.21 2dj9A12 ARG 13 HB2 0.00 -0.08 -0.20 -0.04 1.90 1.58 2dj9A12 ARG 13 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 2dj9A12 ARG 13 HG2 -0.01 0.10 -0.28 -0.04 1.67 1.44 2dj9A12 ARG 13 HG3 0.00 -0.06 -0.11 -0.04 1.67 1.46 2dj9A12 ARG 13 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.05 2dj9A12 ARG 13 HD3 -0.03 0.13 -0.18 -0.04 3.22 3.10 2dj9A12 THR 14 H 0.01 0.59 0.32 -0.55 8.28 8.65 2dj9A12 THR 14 HA -0.01 0.24 0.88 -0.75 4.39 4.74 2dj9A12 THR 14 HB -0.01 -0.03 0.14 -0.04 4.32 4.39 2dj9A12 THR 14 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 2dj9A12 PRO 15 HA -0.01 0.12 0.29 -0.51 4.44 4.32 2dj9A12 PRO 15 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.26 2dj9A12 PRO 15 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2dj9A12 PRO 15 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 2dj9A12 PRO 15 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2dj9A12 PRO 15 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 2dj9A12 PRO 15 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 2dj9A12 ASP 16 H -0.01 0.01 -0.54 -0.55 8.40 7.32 2dj9A12 ASP 16 HA -0.00 0.16 0.51 -0.75 4.63 4.54 2dj9A12 ASP 16 HB2 -0.00 -0.10 0.03 -0.04 2.71 2.59 2dj9A12 ASP 16 HB3 -0.00 0.05 0.05 -0.04 2.70 2.75 2dj9A12 GLY 17 H -0.00 0.44 -0.17 -0.55 8.43 8.15 2dj9A12 GLY 17 HA2 -0.00 0.06 0.26 -0.51 4.01 3.81 2dj9A12 GLY 17 HA3 -0.00 0.21 0.87 -0.51 4.01 4.58 2dj9A12 ARG 18 H 0.00 -0.05 -0.05 -0.55 8.46 7.81 2dj9A12 ARG 18 HA 0.02 0.15 0.68 -0.75 4.34 4.44 2dj9A12 ARG 18 HB2 0.00 -0.06 0.07 -0.04 1.90 1.87 2dj9A12 ARG 18 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 2dj9A12 ARG 18 HG2 0.01 0.07 -0.06 -0.04 1.67 1.64 2dj9A12 ARG 18 HG3 0.00 -0.05 -0.13 -0.04 1.67 1.45 2dj9A12 ARG 18 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2dj9A12 ARG 18 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.13 2dj9A12 CYS 19 H 0.06 0.21 0.16 -0.55 8.50 8.38 2dj9A12 CYS 19 HA 0.07 0.27 0.94 -0.75 4.58 5.11 2dj9A12 CYS 19 HB2 0.35 0.02 0.04 -0.04 2.97 3.33 2dj9A12 CYS 19 HB3 0.40 -0.14 -0.15 -0.04 2.97 3.04 2dj9A12 LYS 20 H -0.01 0.55 0.12 -0.55 8.42 8.53 2dj9A12 LYS 20 HA -0.21 0.23 0.93 -0.75 4.32 4.51 2dj9A12 LYS 20 HB2 -0.10 -0.04 0.22 -0.04 1.87 1.91 2dj9A12 LYS 20 HB3 -0.15 0.07 0.05 -0.04 1.79 1.72 2dj9A12 LYS 20 HG2 -0.06 0.03 -0.13 -0.04 1.46 1.25 2dj9A12 LYS 20 HG3 -0.04 -0.02 -0.19 -0.04 1.46 1.17 2dj9A12 LYS 20 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 2dj9A12 LYS 20 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.53 2dj9A12 LYS 20 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.95 2dj9A12 LYS 20 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 2dj9A12 PRO 21 HA -0.75 0.29 0.63 -0.51 4.44 4.10 2dj9A12 PRO 21 HB2 -0.74 -0.05 0.04 -0.04 2.28 1.49 2dj9A12 PRO 21 HB3 -0.86 0.07 0.07 -0.04 2.02 1.26 2dj9A12 PRO 21 HG2 -0.56 0.05 0.08 -0.04 2.03 1.56 2dj9A12 PRO 21 HG3 -2.04 0.02 -0.01 -0.04 2.03 -0.04 2dj9A12 PRO 21 HD2 -0.48 0.10 0.25 -0.04 3.68 3.51 2dj9A12 PRO 21 HD3 -0.49 0.35 0.18 -0.04 3.65 3.65 2dj9A12 THR 22 H -0.25 0.66 0.35 -0.55 8.28 8.50 2dj9A12 THR 22 HA -0.19 0.16 0.71 -0.75 4.39 4.31 2dj9A12 THR 22 HB -0.00 0.01 0.20 -0.04 4.32 4.49 2dj9A12 THR 22 HG23 -0.06 0.00 0.00 -0.04 1.22 1.13 2dj9A12 PHE 23 H -0.44 -0.02 -0.57 -0.55 8.34 6.75 2dj9A12 PHE 23 HA -0.06 0.04 0.11 -0.75 4.62 3.95 2dj9A12 PHE 23 HB2 -0.03 0.27 0.10 -0.04 3.15 3.45 2dj9A12 PHE 23 HB3 -0.03 -0.02 0.06 -0.04 3.06 3.03 2dj9A12 PHE 23 HD2 -0.04 0.03 -0.14 -0.04 7.28 7.09 2dj9A12 PHE 23 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 2dj9A12 PHE 23 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20