============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 6 1.000 9.776 4.204 -5.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gd3A12 MET 1 HA -0.09 -0.07 0.16 -0.75 4.52 3.77 2gd3A12 MET 1 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.10 2gd3A12 MET 1 HB3 -0.05 0.00 0.06 -0.04 2.03 2.01 2gd3A12 MET 1 HG2 -0.08 0.01 0.12 -0.04 2.63 2.64 2gd3A12 MET 1 HG3 -0.03 -0.01 0.07 -0.04 2.56 2.55 2gd3A12 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2gd3A12 ALA 2 H -0.18 0.14 0.01 -0.55 8.40 7.82 2gd3A12 ALA 2 HA -0.31 0.19 0.97 -0.75 4.34 4.44 2gd3A12 ALA 2 HB3 -0.84 0.01 0.11 -0.04 1.41 0.64 2gd3A12 PRO 3 HA 0.01 0.17 0.40 -0.51 4.44 4.51 2gd3A12 PRO 3 HB2 0.03 -0.15 0.20 -0.04 2.28 2.32 2gd3A12 PRO 3 HB3 0.01 0.13 0.11 -0.04 2.02 2.22 2gd3A12 PRO 3 HG2 0.07 -0.14 0.02 -0.04 2.03 1.93 2gd3A12 PRO 3 HG3 0.03 0.14 0.03 -0.04 2.03 2.19 2gd3A12 PRO 3 HD2 0.05 0.17 0.16 -0.04 3.68 4.03 2gd3A12 PRO 3 HD3 -0.02 0.21 -0.30 -0.04 3.65 3.50 2gd3A12 ARG 4 H 0.03 0.22 0.17 -0.55 8.46 8.33 2gd3A12 ARG 4 HA 0.05 0.14 0.43 -0.75 4.34 4.20 2gd3A12 ARG 4 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 2gd3A12 ARG 4 HB3 0.02 0.06 0.16 -0.04 1.80 2.00 2gd3A12 ARG 4 HG2 0.03 -0.14 0.10 -0.04 1.67 1.61 2gd3A12 ARG 4 HG3 0.02 0.04 -0.11 -0.04 1.67 1.59 2gd3A12 ARG 4 HD2 0.01 0.03 0.02 -0.04 3.22 3.25 2gd3A12 ARG 4 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 2gd3A12 GLY 5 H 0.06 0.06 -0.46 -0.55 8.43 7.54 2gd3A12 GLY 5 HA2 0.03 0.10 0.44 -0.51 4.01 4.07 2gd3A12 GLY 5 HA3 0.06 0.11 0.23 -0.51 4.01 3.90 2gd3A12 PHE 6 H 0.20 0.36 -0.36 -0.55 8.34 7.98 2gd3A12 PHE 6 HA 0.00 0.08 0.38 -0.75 4.62 4.33 2gd3A12 PHE 6 HB2 0.00 -0.07 0.02 -0.04 3.15 3.06 2gd3A12 PHE 6 HB3 0.00 0.10 -0.08 -0.04 3.06 3.04 2gd3A12 PHE 6 HD2 0.00 -0.00 -0.01 -0.04 7.28 7.23 2gd3A12 PHE 6 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 2gd3A12 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2gd3A12 SER 7 H 0.10 0.21 -0.52 -0.55 8.46 7.71 2gd3A12 SER 7 HA 0.02 0.14 0.61 -0.75 4.49 4.51 2gd3A12 SER 7 HB2 0.06 0.04 0.05 -0.04 3.95 4.06 2gd3A12 SER 7 HB3 0.04 0.11 0.18 -0.04 3.93 4.23 2gd3A12 CYS 8 H 0.02 0.44 0.09 -0.55 8.50 8.50 2gd3A12 CYS 8 HA -0.01 0.05 0.38 -0.75 4.58 4.25 2gd3A12 CYS 8 HB2 0.01 0.02 0.15 -0.04 2.97 3.11 2gd3A12 CYS 8 HB3 0.00 0.03 0.06 -0.04 2.97 3.02 2gd3A12 LEU 9 H -0.04 0.31 -0.57 -0.55 8.37 7.53 2gd3A12 LEU 9 HA -0.05 0.08 0.51 -0.75 4.35 4.14 2gd3A12 LEU 9 HB2 -0.05 0.01 0.07 -0.04 1.64 1.64 2gd3A12 LEU 9 HB3 -0.15 0.01 0.13 -0.04 1.64 1.58 2gd3A12 LEU 9 HG -0.08 -0.03 -0.02 -0.04 1.64 1.47 2gd3A12 LEU 9 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2gd3A12 LEU 9 HD23 -0.26 0.00 -0.26 -0.04 0.89 0.33 2gd3A12 LEU 10 H -0.16 0.38 -0.17 -0.55 8.37 7.88 2gd3A12 LEU 10 HA -0.15 0.03 0.47 -0.75 4.35 3.95 2gd3A12 LEU 10 HB2 -0.29 0.06 0.20 -0.04 1.64 1.56 2gd3A12 LEU 10 HB3 -0.11 0.09 0.25 -0.04 1.64 1.83 2gd3A12 LEU 10 HG -0.08 -0.07 0.05 -0.04 1.64 1.49 2gd3A12 LEU 10 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.84 2gd3A12 LEU 10 HD23 -0.03 0.00 -0.25 -0.04 0.89 0.57 2gd3A12 LEU 11 H -0.05 0.66 -0.18 -0.55 8.37 8.25 2gd3A12 LEU 11 HA -0.03 0.01 0.34 -0.75 4.35 3.92 2gd3A12 LEU 11 HB2 -0.02 0.18 0.10 -0.04 1.64 1.86 2gd3A12 LEU 11 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.57 2gd3A12 LEU 11 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 2gd3A12 LEU 11 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2gd3A12 LEU 11 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2gd3A12 LEU 12 H -0.04 0.24 -0.64 -0.55 8.37 7.38 2gd3A12 LEU 12 HA -0.02 0.07 0.73 -0.75 4.35 4.38 2gd3A12 LEU 12 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.61 2gd3A12 LEU 12 HB3 -0.03 0.12 0.13 -0.04 1.64 1.81 2gd3A12 LEU 12 HG -0.02 0.05 -0.06 -0.04 1.64 1.57 2gd3A12 LEU 12 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 2gd3A12 LEU 12 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2gd3A12 THR 13 H -0.06 0.36 0.00 -0.55 8.28 8.04 2gd3A12 THR 13 HA -0.04 0.03 0.40 -0.75 4.39 4.03 2gd3A12 THR 13 HB -0.09 -0.02 0.23 -0.04 4.32 4.40 2gd3A12 THR 13 HG23 -0.06 -0.02 -0.09 -0.04 1.22 1.01 2gd3A12 GLY 14 H -0.04 0.56 -0.07 -0.55 8.43 8.34 2gd3A12 GLY 14 HA2 -0.02 0.04 0.44 -0.51 4.01 3.96 2gd3A12 GLY 14 HA3 -0.03 -0.04 0.24 -0.51 4.01 3.68 2gd3A12 GLU 15 H -0.02 0.07 -0.69 -0.55 8.60 7.41 2gd3A12 GLU 15 HA -0.01 -0.05 0.36 -0.75 4.29 3.83 2gd3A12 GLU 15 HB2 -0.02 0.13 0.21 -0.04 2.09 2.38 2gd3A12 GLU 15 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.91 2gd3A12 GLU 15 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 2gd3A12 GLU 15 HG3 -0.01 -0.17 0.11 -0.04 2.34 2.23 2gd3A12 ILE 16 H -0.01 0.09 0.17 -0.55 8.25 7.95 2gd3A12 ILE 16 HA -0.01 0.19 0.49 -0.75 4.18 4.09 2gd3A12 ILE 16 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 2gd3A12 ILE 16 HG12 -0.01 -0.03 0.13 -0.04 1.49 1.54 2gd3A12 ILE 16 HG13 -0.01 -0.03 0.06 -0.04 1.21 1.20 2gd3A12 ILE 16 HG23 -0.01 -0.01 0.12 -0.04 0.93 1.00 2gd3A12 ILE 16 HD13 -0.01 0.04 0.01 -0.04 0.88 0.88 2gd3A12 ASP 17 H -0.01 0.04 -0.58 -0.55 8.40 7.30 2gd3A12 ASP 17 HA -0.01 0.11 0.64 -0.75 4.63 4.62 2gd3A12 ASP 17 HB2 -0.01 0.03 0.21 -0.04 2.71 2.89 2gd3A12 ASP 17 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.70 2gd3A12 LEU 18 H -0.01 0.40 -0.46 -0.55 8.37 7.75 2gd3A12 LEU 18 HA -0.01 0.16 0.71 -0.75 4.35 4.46 2gd3A12 LEU 18 HB2 -0.01 0.20 -0.27 -0.04 1.64 1.52 2gd3A12 LEU 18 HB3 -0.01 -0.09 0.12 -0.04 1.64 1.62 2gd3A12 LEU 18 HG -0.01 -0.06 -0.11 -0.04 1.64 1.42 2gd3A12 LEU 18 HD13 -0.02 0.05 -0.02 -0.04 0.93 0.90 2gd3A12 LEU 18 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2gd3A12 PRO 19 HA -0.01 0.03 0.39 -0.51 4.44 4.35 2gd3A12 PRO 19 HB2 -0.00 0.01 0.12 -0.04 2.28 2.37 2gd3A12 PRO 19 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2gd3A12 PRO 19 HG2 -0.01 0.03 0.09 -0.04 2.03 2.11 2gd3A12 PRO 19 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2gd3A12 PRO 19 HD2 -0.01 0.16 0.08 -0.04 3.68 3.87 2gd3A12 PRO 19 HD3 -0.01 0.11 -0.08 -0.04 3.65 3.63 2gd3A12 VAL 20 H -0.01 0.32 0.37 -0.55 8.24 8.37 2gd3A12 VAL 20 HA -0.01 0.21 0.91 -0.75 4.13 4.49 2gd3A12 VAL 20 HB -0.01 0.02 0.06 -0.04 2.12 2.16 2gd3A12 VAL 20 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 2gd3A12 VAL 20 HG23 -0.01 0.06 -0.23 -0.04 0.95 0.73 2gd3A12 LYS 21 H -0.00 0.12 0.14 -0.55 8.42 8.13 2gd3A12 LYS 21 HA -0.00 0.10 0.55 -0.75 4.32 4.21 2gd3A12 LYS 21 HB2 -0.00 0.04 0.22 -0.04 1.87 2.09 2gd3A12 LYS 21 HB3 -0.00 -0.00 0.17 -0.04 1.79 1.91 2gd3A12 LYS 21 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 2gd3A12 LYS 21 HG3 -0.00 0.06 0.08 -0.04 1.46 1.56 2gd3A12 LYS 21 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 2gd3A12 LYS 21 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2gd3A12 LYS 21 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 2gd3A12 LYS 21 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 2gd3A12 ARG 22 H -0.00 0.54 -0.25 -0.55 8.46 8.19 2gd3A12 ARG 22 HA -0.00 0.23 0.87 -0.75 4.34 4.68 2gd3A12 ARG 22 HB2 -0.00 -0.00 -0.20 -0.04 1.90 1.65 2gd3A12 ARG 22 HB3 -0.00 0.05 -0.04 -0.04 1.80 1.76 2gd3A12 ARG 22 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.56 2gd3A12 ARG 22 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.58 2gd3A12 ARG 22 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2gd3A12 ARG 22 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2gd3A12 ARG 23 H -0.00 0.16 0.10 -0.55 8.46 8.16 2gd3A12 ARG 23 HA -0.00 0.22 0.74 -0.75 4.34 4.55 2gd3A12 ARG 23 HB2 -0.00 0.00 0.14 -0.04 1.90 1.99 2gd3A12 ARG 23 HB3 -0.00 0.02 0.21 -0.04 1.80 1.99 2gd3A12 ARG 23 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.67 2gd3A12 ARG 23 HG3 -0.00 0.02 0.07 -0.04 1.67 1.72 2gd3A12 ARG 23 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 2gd3A12 ARG 23 HD3 -0.00 0.10 -0.19 -0.04 3.22 3.10 2gd3A12 ALA 24 H -0.00 0.10 -0.80 -0.55 8.40 7.15 2gd3A12 ALA 24 HA -0.00 0.22 0.52 -0.75 4.34 4.33 2gd3A12 ALA 24 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.27