============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 3 1.000 -9.530 -0.186 -3.722 -99.200 -91.000 PHE 4 1.000 -4.255 -9.253 -2.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2begA9 LEU 17 H 0.05 0.06 0.03 -0.55 8.37 7.97 2begA9 LEU 17 HA 0.12 -0.06 0.18 -0.75 4.35 3.83 2begA9 LEU 17 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 2begA9 LEU 17 HB3 0.08 -0.03 0.04 -0.04 1.64 1.68 2begA9 LEU 17 HG 0.05 -0.02 -0.04 -0.04 1.64 1.59 2begA9 LEU 17 HD13 0.28 0.00 -0.11 -0.04 0.93 1.05 2begA9 LEU 17 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 2begA9 VAL 18 H 0.10 0.12 0.09 -0.55 8.24 8.01 2begA9 VAL 18 HA 0.16 0.17 0.85 -0.75 4.13 4.56 2begA9 VAL 18 HB 0.03 -0.01 0.13 -0.04 2.12 2.23 2begA9 VAL 18 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.87 2begA9 VAL 18 HG23 0.05 0.01 -0.09 -0.04 0.95 0.87 2begA9 PHE 19 H 0.28 0.22 0.01 -0.55 8.34 8.30 2begA9 PHE 19 HA 0.08 0.19 0.86 -0.75 4.62 4.99 2begA9 PHE 19 HB2 0.04 0.01 -0.04 -0.04 3.15 3.11 2begA9 PHE 19 HB3 0.03 -0.00 0.06 -0.04 3.06 3.11 2begA9 PHE 19 HD2 0.03 -0.04 -0.33 -0.04 7.28 6.90 2begA9 PHE 19 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 2begA9 PHE 19 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 2begA9 PHE 20 H 0.18 0.17 0.00 -0.55 8.34 8.15 2begA9 PHE 20 HA 0.04 0.09 0.60 -0.75 4.62 4.59 2begA9 PHE 20 HB2 -0.02 -0.00 0.10 -0.04 3.15 3.18 2begA9 PHE 20 HB3 -0.02 0.02 -0.00 -0.04 3.06 3.02 2begA9 PHE 20 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.15 2begA9 PHE 20 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2begA9 PHE 20 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 2begA9 ALA 21 H -0.20 0.18 0.03 -0.55 8.40 7.86 2begA9 ALA 21 HA 0.02 0.17 0.72 -0.75 4.34 4.50 2begA9 ALA 21 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2begA9 GLU 22 H -0.01 0.23 -0.00 -0.55 8.60 8.27 2begA9 GLU 22 HA -0.08 0.21 1.00 -0.75 4.29 4.67 2begA9 GLU 22 HB2 -0.17 -0.05 -0.02 -0.04 2.09 1.82 2begA9 GLU 22 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 2begA9 GLU 22 HG2 -0.09 0.04 0.04 -0.04 2.34 2.29 2begA9 GLU 22 HG3 -0.12 0.01 -0.04 -0.04 2.34 2.15 2begA9 ASP 23 H -0.03 0.22 0.03 -0.55 8.40 8.08 2begA9 ASP 23 HA 0.00 0.22 0.93 -0.75 4.63 5.03 2begA9 ASP 23 HB2 -0.00 0.02 -0.07 -0.04 2.71 2.62 2begA9 ASP 23 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 2begA9 VAL 24 H 0.01 0.24 -0.05 -0.55 8.24 7.88 2begA9 VAL 24 HA 0.00 0.06 0.51 -0.75 4.13 3.94 2begA9 VAL 24 HB 0.01 0.02 0.15 -0.04 2.12 2.26 2begA9 VAL 24 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 2begA9 VAL 24 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2begA9 GLY 25 H -0.00 0.24 0.13 -0.55 8.43 8.26 2begA9 GLY 25 HA2 0.00 0.19 0.82 -0.51 4.01 4.51 2begA9 GLY 25 HA3 0.00 0.03 0.20 -0.51 4.01 3.73 2begA9 SER 26 H 0.00 0.21 -0.03 -0.55 8.46 8.10 2begA9 SER 26 HA 0.00 0.03 0.56 -0.75 4.49 4.33 2begA9 SER 26 HB2 0.00 0.03 0.20 -0.04 3.95 4.15 2begA9 SER 26 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2begA9 ASN 27 H 0.00 0.19 0.18 -0.55 8.53 8.35 2begA9 ASN 27 HA 0.00 -0.03 0.41 -0.75 4.76 4.39 2begA9 ASN 27 HB2 0.00 -0.08 -0.27 -0.04 2.88 2.49 2begA9 ASN 27 HB3 0.00 0.17 0.34 -0.04 2.79 3.26 2begA9 ASN 27 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 2begA9 ASN 27 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 2begA9 LYS 28 H -0.00 0.25 0.16 -0.55 8.42 8.28 2begA9 LYS 28 HA 0.00 0.11 0.34 -0.75 4.32 4.01 2begA9 LYS 28 HB2 0.00 -0.02 0.11 -0.04 1.87 1.91 2begA9 LYS 28 HB3 0.00 0.16 -0.43 -0.04 1.79 1.48 2begA9 LYS 28 HG2 -0.00 -0.06 -0.20 -0.04 1.46 1.16 2begA9 LYS 28 HG3 -0.00 0.05 -0.15 -0.04 1.46 1.32 2begA9 LYS 28 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 2begA9 LYS 28 HD3 -0.00 -0.00 -0.13 -0.04 1.68 1.50 2begA9 LYS 28 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2begA9 LYS 28 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2begA9 GLY 29 H -0.00 0.28 0.06 -0.55 8.43 8.22 2begA9 GLY 29 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 2begA9 GLY 29 HA3 -0.00 0.05 0.62 -0.51 4.01 4.17 2begA9 ALA 30 H -0.00 0.09 0.10 -0.55 8.40 8.05 2begA9 ALA 30 HA -0.00 0.02 0.32 -0.75 4.34 3.93 2begA9 ALA 30 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 2begA9 ILE 31 H 0.00 0.09 0.17 -0.55 8.25 7.96 2begA9 ILE 31 HA -0.00 0.09 0.65 -0.75 4.18 4.16 2begA9 ILE 31 HB 0.00 -0.01 0.18 -0.04 1.89 2.02 2begA9 ILE 31 HG12 0.00 0.04 -0.00 -0.04 1.49 1.48 2begA9 ILE 31 HG13 0.00 -0.07 -0.06 -0.04 1.21 1.03 2begA9 ILE 31 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 2begA9 ILE 31 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2begA9 ILE 32 H -0.00 0.23 0.16 -0.55 8.25 8.08 2begA9 ILE 32 HA 0.00 0.15 0.93 -0.75 4.18 4.51 2begA9 ILE 32 HB -0.00 0.14 -0.18 -0.04 1.89 1.82 2begA9 ILE 32 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.44 2begA9 ILE 32 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 2begA9 ILE 32 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 2begA9 ILE 32 HD13 -0.00 -0.01 -0.50 -0.04 0.88 0.33 2begA9 GLY 33 H 0.00 0.22 0.07 -0.55 8.43 8.17 2begA9 GLY 33 HA2 -0.00 0.15 0.85 -0.51 4.01 4.49 2begA9 GLY 33 HA3 0.00 0.02 0.27 -0.51 4.01 3.80 2begA9 LEU 34 H -0.00 0.25 0.13 -0.55 8.37 8.20 2begA9 LEU 34 HA 0.00 0.17 0.93 -0.75 4.35 4.69 2begA9 LEU 34 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.54 2begA9 LEU 34 HB3 -0.00 0.01 0.05 -0.04 1.64 1.65 2begA9 LEU 34 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 2begA9 LEU 34 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.76 2begA9 LEU 34 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2begA9 MET 35 H 0.00 0.22 -0.00 -0.55 8.47 8.14 2begA9 MET 35 HA -0.00 0.14 0.71 -0.75 4.52 4.62 2begA9 MET 35 HB2 0.00 -0.03 -0.25 -0.04 2.15 1.83 2begA9 MET 35 HB3 0.00 -0.00 0.07 -0.04 2.03 2.06 2begA9 MET 35 HG2 -0.00 0.01 -0.04 -0.04 2.63 2.56 2begA9 MET 35 HG3 -0.00 0.09 0.03 -0.04 2.56 2.64 2begA9 MET 35 HE3 -0.00 -0.00 -0.06 -0.04 2.10 2.00 2begA9 VAL 36 H -0.00 0.21 0.05 -0.55 8.24 7.95 2begA9 VAL 36 HA 0.01 0.18 0.92 -0.75 4.13 4.48 2begA9 VAL 36 HB -0.01 0.01 0.11 -0.04 2.12 2.20 2begA9 VAL 36 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2begA9 VAL 36 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 2begA9 GLY 37 H 0.00 0.24 0.04 -0.55 8.43 8.16 2begA9 GLY 37 HA2 -0.02 0.18 0.88 -0.51 4.01 4.54 2begA9 GLY 37 HA3 -0.01 0.04 0.26 -0.51 4.01 3.79 2begA9 GLY 38 H -0.04 0.21 0.02 -0.55 8.43 8.07 2begA9 GLY 38 HA2 -0.13 0.13 0.73 -0.51 4.01 4.23 2begA9 GLY 38 HA3 -0.09 0.03 0.26 -0.51 4.01 3.70 2begA9 VAL 39 H -0.15 0.24 0.04 -0.55 8.24 7.82 2begA9 VAL 39 HA -0.06 0.16 0.83 -0.75 4.13 4.31 2begA9 VAL 39 HB -0.06 0.02 0.09 -0.04 2.12 2.13 2begA9 VAL 39 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 2begA9 VAL 39 HG23 -0.04 0.06 -0.26 -0.04 0.95 0.68 2begA9 VAL 40 H -0.07 0.24 -0.04 -0.55 8.24 7.82 2begA9 VAL 40 HA -0.08 0.19 0.95 -0.75 4.13 4.44 2begA9 VAL 40 HB -0.07 0.04 -0.02 -0.04 2.12 2.03 2begA9 VAL 40 HG13 -0.20 -0.03 -0.23 -0.04 0.97 0.47 2begA9 VAL 40 HG23 -0.05 0.00 0.06 -0.04 0.95 0.92 2begA9 ILE 41 H -0.03 0.24 0.04 -0.55 8.25 7.95 2begA9 ILE 41 HA -0.02 0.15 0.85 -0.75 4.18 4.41 2begA9 ILE 41 HB -0.02 0.02 0.11 -0.04 1.89 1.96 2begA9 ILE 41 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.41 2begA9 ILE 41 HG13 -0.03 -0.09 -0.34 -0.04 1.21 0.72 2begA9 ILE 41 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 2begA9 ILE 41 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 2begA9 ALA 42 H -0.01 0.21 0.05 -0.55 8.40 8.11 2begA9 ALA 42 HA -0.00 0.17 0.35 -0.75 4.34 4.10 2begA9 ALA 42 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44