============================================================================= 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 9 1.000 55.114 52.838 8.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9lA5 GLY 1 HA2 0.01 -0.43 0.03 -0.51 4.01 3.11 2g9lA5 GLY 1 HA3 0.01 0.09 0.14 -0.51 4.01 3.74 2g9lA5 ILE 2 H 0.01 0.15 0.14 -0.55 8.25 8.00 2g9lA5 ILE 2 HA 0.02 0.10 0.36 -0.75 4.18 3.91 2g9lA5 ILE 2 HB 0.01 0.09 0.14 -0.04 1.89 2.08 2g9lA5 ILE 2 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 2g9lA5 ILE 2 HG13 0.02 0.06 0.03 -0.04 1.21 1.28 2g9lA5 ILE 2 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2g9lA5 ILE 2 HD13 0.03 -0.01 0.06 -0.04 0.88 0.92 2g9lA5 LEU 3 H 0.01 0.23 -0.06 -0.55 8.37 8.01 2g9lA5 LEU 3 HA 0.02 0.11 0.39 -0.75 4.35 4.11 2g9lA5 LEU 3 HB2 0.01 0.06 0.01 -0.04 1.64 1.67 2g9lA5 LEU 3 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 2g9lA5 LEU 3 HG 0.01 -0.07 0.07 -0.04 1.64 1.61 2g9lA5 LEU 3 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 2g9lA5 LEU 3 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2g9lA5 ASP 4 H 0.01 0.09 -0.34 -0.55 8.40 7.60 2g9lA5 ASP 4 HA -0.00 0.13 0.57 -0.75 4.63 4.58 2g9lA5 ASP 4 HB2 -0.01 0.23 -0.02 -0.04 2.71 2.87 2g9lA5 ASP 4 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 2g9lA5 THR 5 H 0.03 0.15 -0.41 -0.55 8.28 7.50 2g9lA5 THR 5 HA 0.01 0.12 0.31 -0.75 4.39 4.07 2g9lA5 THR 5 HB 0.08 0.14 0.18 -0.04 4.32 4.68 2g9lA5 THR 5 HG23 0.20 0.01 -0.06 -0.04 1.22 1.33 2g9lA5 LEU 6 H 0.08 0.25 -0.10 -0.55 8.37 8.04 2g9lA5 LEU 6 HA 0.22 0.07 0.44 -0.75 4.35 4.33 2g9lA5 LEU 6 HB2 0.05 0.06 0.04 -0.04 1.64 1.75 2g9lA5 LEU 6 HB3 0.07 0.03 0.02 -0.04 1.64 1.71 2g9lA5 LEU 6 HG 0.06 0.00 0.07 -0.04 1.64 1.73 2g9lA5 LEU 6 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2g9lA5 LEU 6 HD23 0.06 0.01 -0.01 -0.04 0.89 0.90 2g9lA5 LYS 7 H 0.03 0.13 -0.44 -0.55 8.42 7.58 2g9lA5 LYS 7 HA 0.02 0.03 0.35 -0.75 4.32 3.98 2g9lA5 LYS 7 HB2 -0.01 0.14 0.11 -0.04 1.87 2.07 2g9lA5 LYS 7 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 2g9lA5 LYS 7 HG2 0.02 0.14 0.17 -0.04 1.46 1.75 2g9lA5 LYS 7 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 2g9lA5 LYS 7 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2g9lA5 LYS 7 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.52 2g9lA5 LYS 7 HE2 0.01 0.03 0.03 -0.04 2.99 3.03 2g9lA5 LYS 7 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2g9lA5 GLN 8 H -0.05 0.51 -0.28 -0.55 8.47 8.11 2g9lA5 GLN 8 HA -0.12 0.05 0.37 -0.75 4.36 3.90 2g9lA5 GLN 8 HB2 -0.18 0.08 0.14 -0.04 2.15 2.15 2g9lA5 GLN 8 HB3 -0.49 0.11 0.17 -0.04 2.02 1.77 2g9lA5 GLN 8 HG2 -0.20 -0.01 0.03 -0.04 2.40 2.18 2g9lA5 GLN 8 HG3 -0.31 -0.02 -0.00 -0.04 2.39 2.02 2g9lA5 GLN 8 HE21 -1.69 0.02 -0.05 -0.04 6.97 5.21 2g9lA5 GLN 8 HE22 -1.27 -0.04 -0.14 -0.04 7.69 6.20 2g9lA5 PHE 9 H -0.09 0.36 -0.12 -0.55 8.34 7.93 2g9lA5 PHE 9 HA 0.00 0.04 0.35 -0.75 4.62 4.26 2g9lA5 PHE 9 HB2 0.00 0.08 0.10 -0.04 3.15 3.29 2g9lA5 PHE 9 HB3 0.00 -0.04 0.02 -0.04 3.06 3.00 2g9lA5 PHE 9 HD2 0.00 0.02 0.00 -0.04 7.28 7.27 2g9lA5 PHE 9 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2g9lA5 PHE 9 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.26 2g9lA5 ALA 10 H 0.11 0.58 -0.25 -0.55 8.40 8.30 2g9lA5 ALA 10 HA 0.06 0.02 0.45 -0.75 4.34 4.12 2g9lA5 ALA 10 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2g9lA5 LYS 11 H 0.01 0.73 -0.28 -0.55 8.42 8.33 2g9lA5 LYS 11 HA 0.00 -0.00 0.65 -0.75 4.32 4.21 2g9lA5 LYS 11 HB2 -0.03 0.14 0.23 -0.04 1.87 2.17 2g9lA5 LYS 11 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.84 2g9lA5 LYS 11 HG2 -0.00 0.07 0.03 -0.04 1.46 1.52 2g9lA5 LYS 11 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2g9lA5 LYS 11 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 2g9lA5 LYS 11 HD3 0.00 -0.00 -0.07 -0.04 1.68 1.57 2g9lA5 LYS 11 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 2g9lA5 LYS 11 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2g9lA5 GLY 12 H 0.03 0.40 -0.76 -0.55 8.43 7.56 2g9lA5 GLY 12 HA2 0.01 0.12 0.69 -0.51 4.01 4.32 2g9lA5 GLY 12 HA3 0.04 0.26 0.31 -0.51 4.01 4.11 2g9lA5 VAL 13 H 0.08 1.18 0.31 -0.55 8.24 9.25 2g9lA5 VAL 13 HA 0.03 0.07 0.76 -0.75 4.13 4.24 2g9lA5 VAL 13 HB 0.05 0.07 0.19 -0.04 2.12 2.38 2g9lA5 VAL 13 HG13 0.02 -0.00 0.14 -0.04 0.97 1.09 2g9lA5 VAL 13 HG23 0.07 0.03 0.07 -0.04 0.95 1.08 2g9lA5 GLY 14 H 0.03 -0.32 -0.42 -0.55 8.43 7.17 2g9lA5 GLY 14 HA2 0.01 0.18 0.69 -0.51 4.01 4.38 2g9lA5 GLY 14 HA3 0.01 0.21 0.47 -0.51 4.01 4.19 2g9lA5 LYS 15 H 0.01 -0.05 -0.02 -0.55 8.42 7.82 2g9lA5 LYS 15 HA 0.00 0.14 0.63 -0.75 4.32 4.34 2g9lA5 LYS 15 HB2 0.01 0.12 0.17 -0.04 1.87 2.13 2g9lA5 LYS 15 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 2g9lA5 LYS 15 HG2 -0.00 0.03 -0.34 -0.04 1.46 1.11 2g9lA5 LYS 15 HG3 -0.01 0.08 0.05 -0.04 1.46 1.54 2g9lA5 LYS 15 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2g9lA5 LYS 15 HD3 -0.00 -0.08 -0.20 -0.04 1.68 1.36 2g9lA5 LYS 15 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2g9lA5 LYS 15 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2g9lA5 ASP 16 H 0.02 0.32 -0.01 -0.55 8.40 8.18 2g9lA5 ASP 16 HA 0.01 0.16 0.57 -0.75 4.63 4.62 2g9lA5 ASP 16 HB2 0.02 0.13 0.20 -0.04 2.71 3.02 2g9lA5 ASP 16 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 2g9lA5 LEU 17 H 0.01 -0.02 -0.71 -0.55 8.37 7.10 2g9lA5 LEU 17 HA 0.01 0.16 0.58 -0.75 4.35 4.35 2g9lA5 LEU 17 HB2 0.01 0.02 -0.01 -0.04 1.64 1.63 2g9lA5 LEU 17 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2g9lA5 LEU 17 HG 0.01 0.00 -0.03 -0.04 1.64 1.58 2g9lA5 LEU 17 HD13 0.01 -0.04 -0.28 -0.04 0.93 0.58 2g9lA5 LEU 17 HD23 0.01 0.06 0.07 -0.04 0.89 0.99 2g9lA5 VAL 18 H 0.01 0.51 -0.12 -0.55 8.24 8.08 2g9lA5 VAL 18 HA 0.00 0.06 0.56 -0.75 4.13 4.00 2g9lA5 VAL 18 HB 0.00 0.02 0.27 -0.04 2.12 2.37 2g9lA5 VAL 18 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 2g9lA5 VAL 18 HG23 0.00 -0.01 0.06 -0.04 0.95 0.97 2g9lA5 LYS 19 H 0.01 0.10 -0.73 -0.55 8.42 7.24 2g9lA5 LYS 19 HA 0.00 0.08 0.44 -0.75 4.32 4.09 2g9lA5 LYS 19 HB2 0.01 0.20 0.19 -0.04 1.87 2.22 2g9lA5 LYS 19 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 2g9lA5 LYS 19 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.36 2g9lA5 LYS 19 HG3 0.00 -0.00 -0.20 -0.04 1.46 1.23 2g9lA5 LYS 19 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 2g9lA5 LYS 19 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2g9lA5 LYS 19 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2g9lA5 LYS 19 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2g9lA5 GLY 20 H 0.01 0.05 -0.66 -0.55 8.43 7.27 2g9lA5 GLY 20 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 2g9lA5 GLY 20 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 2g9lA5 ALA 21 H 0.00 0.79 -0.10 -0.55 8.40 8.54 2g9lA5 ALA 21 HA 0.00 0.00 0.52 -0.75 4.34 4.11 2g9lA5 ALA 21 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2g9lA5 ALA 22 H 0.00 0.26 -0.70 -0.55 8.40 7.41 2g9lA5 ALA 22 HA 0.00 -0.00 0.53 -0.75 4.34 4.11 2g9lA5 ALA 22 HB3 0.00 -0.02 0.16 -0.04 1.41 1.51 2g9lA5 GLN 23 H 0.00 0.20 -0.93 -0.55 8.47 7.19 2g9lA5 GLN 23 HA 0.00 0.14 0.68 -0.75 4.36 4.42 2g9lA5 GLN 23 HB2 0.00 0.08 0.13 -0.04 2.15 2.32 2g9lA5 GLN 23 HB3 0.00 -0.05 0.13 -0.04 2.02 2.06 2g9lA5 GLN 23 HG2 0.00 -0.06 -0.20 -0.04 2.40 2.11 2g9lA5 GLN 23 HG3 0.00 0.00 0.03 -0.04 2.39 2.38 2g9lA5 GLN 23 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 2g9lA5 GLN 23 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2g9lA5 GLY 24 H 0.00 0.19 -0.10 -0.55 8.43 7.98 2g9lA5 GLY 24 HA2 0.00 0.09 0.44 -0.51 4.01 4.03 2g9lA5 GLY 24 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 2g9lA5 VAL 25 H 0.00 0.30 0.12 -0.55 8.24 8.10 2g9lA5 VAL 25 HA 0.00 0.10 0.44 -0.75 4.13 3.92 2g9lA5 VAL 25 HB 0.00 -0.05 0.17 -0.04 2.12 2.20 2g9lA5 VAL 25 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2g9lA5 VAL 25 HG23 0.00 0.04 0.14 -0.04 0.95 1.09 2g9lA5 LEU 26 H 0.00 0.13 -0.05 -0.55 8.37 7.91 2g9lA5 LEU 26 HA 0.00 0.09 0.37 -0.75 4.35 4.06 2g9lA5 LEU 26 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 2g9lA5 LEU 26 HB3 0.00 0.06 0.03 -0.04 1.64 1.69 2g9lA5 LEU 26 HG 0.00 -0.07 0.08 -0.04 1.64 1.60 2g9lA5 LEU 26 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2g9lA5 LEU 26 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2g9lA5 SER 27 H 0.00 0.05 -0.61 -0.55 8.46 7.36 2g9lA5 SER 27 HA 0.00 0.10 0.59 -0.75 4.49 4.42 2g9lA5 SER 27 HB2 0.00 -0.03 0.04 -0.04 3.95 3.91 2g9lA5 SER 27 HB3 0.00 0.14 0.13 -0.04 3.93 4.16 2g9lA5 THR 28 H 0.00 0.77 0.18 -0.55 8.28 8.69 2g9lA5 THR 28 HA 0.00 0.00 0.36 -0.75 4.39 4.00 2g9lA5 THR 28 HB 0.00 -0.02 0.19 -0.04 4.32 4.45 2g9lA5 THR 28 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.07 2g9lA5 VAL 29 H 0.00 0.70 0.11 -0.55 8.24 8.50 2g9lA5 VAL 29 HA 0.00 0.02 0.29 -0.75 4.13 3.69 2g9lA5 VAL 29 HB 0.00 0.01 0.11 -0.04 2.12 2.20 2g9lA5 VAL 29 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 2g9lA5 VAL 29 HG23 0.00 -0.00 0.00 -0.04 0.95 0.91 2g9lA5 SER 30 H 0.00 0.19 -0.67 -0.55 8.46 7.43 2g9lA5 SER 30 HA 0.00 0.07 0.43 -0.75 4.49 4.23 2g9lA5 SER 30 HB2 0.00 0.08 0.11 -0.04 3.95 4.10 2g9lA5 SER 30 HB3 0.00 0.11 0.17 -0.04 3.93 4.17 2g9lA5 CYS 31 H 0.00 0.47 0.06 -0.55 8.50 8.48 2g9lA5 CYS 31 HA 0.00 0.05 0.47 -0.75 4.58 4.34 2g9lA5 CYS 31 HB2 0.00 -0.19 0.16 -0.04 2.97 2.90 2g9lA5 CYS 31 HB3 0.00 0.05 0.12 -0.04 2.97 3.10 2g9lA5 LYS 32 H 0.00 0.33 -1.18 -0.55 8.42 7.02 2g9lA5 LYS 32 HA 0.00 -0.15 0.74 -0.75 4.32 4.16 2g9lA5 LYS 32 HB2 0.00 0.22 0.10 -0.04 1.87 2.15 2g9lA5 LYS 32 HB3 0.00 -0.03 0.14 -0.04 1.79 1.86 2g9lA5 LYS 32 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.22 2g9lA5 LYS 32 HG3 0.00 -0.05 -0.22 -0.04 1.46 1.15 2g9lA5 LYS 32 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2g9lA5 LYS 32 HD3 0.00 -0.11 0.00 -0.04 1.68 1.53 2g9lA5 LYS 32 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 2g9lA5 LYS 32 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 2g9lA5 LEU 33 H 0.00 0.19 -0.65 -0.55 8.37 7.37 2g9lA5 LEU 33 HA 0.00 0.18 0.65 -0.75 4.35 4.43 2g9lA5 LEU 33 HB2 0.00 0.12 0.09 -0.04 1.64 1.82 2g9lA5 LEU 33 HB3 0.00 -0.13 0.14 -0.04 1.64 1.61 2g9lA5 LEU 33 HG 0.00 0.01 -0.20 -0.04 1.64 1.41 2g9lA5 LEU 33 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2g9lA5 LEU 33 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 2g9lA5 ALA 34 H 0.00 0.05 -0.03 -0.55 8.40 7.87 2g9lA5 ALA 34 HA 0.00 0.21 0.48 -0.75 4.34 4.28 2g9lA5 ALA 34 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2g9lA5 LYS 35 H 0.00 0.11 -0.28 -0.55 8.42 7.69 2g9lA5 LYS 35 HA 0.00 -0.00 0.33 -0.75 4.32 3.90 2g9lA5 LYS 35 HB2 0.00 0.16 0.05 -0.04 1.87 2.05 2g9lA5 LYS 35 HB3 0.00 -0.03 0.08 -0.04 1.79 1.81 2g9lA5 LYS 35 HG2 0.00 -0.01 -0.24 -0.04 1.46 1.17 2g9lA5 LYS 35 HG3 0.00 0.02 -0.07 -0.04 1.46 1.38 2g9lA5 LYS 35 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2g9lA5 LYS 35 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2g9lA5 LYS 35 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2g9lA5 LYS 35 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2g9lA5 THR 36 H 0.00 0.27 0.16 -0.55 8.28 8.17 2g9lA5 THR 36 HA 0.00 0.12 0.49 -0.75 4.39 4.24 2g9lA5 THR 36 HB 0.00 0.03 0.22 -0.04 4.32 4.53 2g9lA5 THR 36 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 2g9lA5 CYS 37 H 0.00 0.17 -0.18 -0.55 8.50 7.94 2g9lA5 CYS 37 HA 0.00 0.13 0.38 -0.75 4.58 4.33 2g9lA5 CYS 37 HB2 0.00 0.00 -0.05 -0.04 2.97 2.88 2g9lA5 CYS 37 HB3 0.00 0.02 -0.01 -0.04 2.97 2.94