============================================================================= 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 -9.826 -0.632 -4.104 -99.200 -91.000 PHE 4 1.000 -3.770 -9.025 -2.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2begA7 LEU 17 H 0.04 0.04 0.08 -0.55 8.37 7.98 2begA7 LEU 17 HA 0.07 -0.03 0.15 -0.75 4.35 3.78 2begA7 LEU 17 HB2 0.15 -0.07 0.03 -0.04 1.64 1.71 2begA7 LEU 17 HB3 0.07 0.00 0.04 -0.04 1.64 1.70 2begA7 LEU 17 HG 0.05 0.01 -0.13 -0.04 1.64 1.52 2begA7 LEU 17 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 2begA7 LEU 17 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2begA7 VAL 18 H 0.16 0.22 0.03 -0.55 8.24 8.10 2begA7 VAL 18 HA 0.13 0.09 0.58 -0.75 4.13 4.18 2begA7 VAL 18 HB 0.06 -0.03 -0.02 -0.04 2.12 2.08 2begA7 VAL 18 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 2begA7 VAL 18 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 2begA7 PHE 19 H 0.25 0.24 0.08 -0.55 8.34 8.36 2begA7 PHE 19 HA 0.07 0.20 0.99 -0.75 4.62 5.11 2begA7 PHE 19 HB2 0.02 -0.04 0.03 -0.04 3.15 3.13 2begA7 PHE 19 HB3 0.02 0.01 -0.04 -0.04 3.06 3.01 2begA7 PHE 19 HD2 0.02 -0.05 -0.20 -0.04 7.28 7.00 2begA7 PHE 19 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2begA7 PHE 19 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 2begA7 PHE 20 H 0.05 0.25 0.09 -0.55 8.34 8.17 2begA7 PHE 20 HA 0.04 0.18 0.96 -0.75 4.62 5.04 2begA7 PHE 20 HB2 -0.01 0.00 -0.12 -0.04 3.15 2.99 2begA7 PHE 20 HB3 -0.04 0.02 0.14 -0.04 3.06 3.13 2begA7 PHE 20 HD2 -0.00 -0.00 -0.14 -0.04 7.28 7.10 2begA7 PHE 20 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 2begA7 PHE 20 HZ 0.00 0.00 -0.06 -0.04 7.32 7.22 2begA7 ALA 21 H -0.25 0.24 0.01 -0.55 8.40 7.85 2begA7 ALA 21 HA -0.00 0.20 0.95 -0.75 4.34 4.74 2begA7 ALA 21 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 2begA7 GLU 22 H 0.01 0.27 0.06 -0.55 8.60 8.40 2begA7 GLU 22 HA -0.12 0.22 0.99 -0.75 4.29 4.62 2begA7 GLU 22 HB2 -0.29 -0.04 -0.13 -0.04 2.09 1.60 2begA7 GLU 22 HB3 0.14 0.01 -0.06 -0.04 1.99 2.04 2begA7 GLU 22 HG2 -0.08 0.02 0.07 -0.04 2.34 2.31 2begA7 GLU 22 HG3 -0.09 0.01 -0.05 -0.04 2.34 2.17 2begA7 ASP 23 H -0.02 0.26 0.09 -0.55 8.40 8.18 2begA7 ASP 23 HA 0.02 0.18 0.87 -0.75 4.63 4.95 2begA7 ASP 23 HB2 0.00 0.06 -0.16 -0.04 2.71 2.57 2begA7 ASP 23 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 2begA7 VAL 24 H 0.02 0.22 0.07 -0.55 8.24 8.00 2begA7 VAL 24 HA 0.01 0.15 0.86 -0.75 4.13 4.39 2begA7 VAL 24 HB 0.01 0.03 0.02 -0.04 2.12 2.14 2begA7 VAL 24 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 2begA7 VAL 24 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 2begA7 GLY 25 H 0.00 0.23 0.04 -0.55 8.43 8.16 2begA7 GLY 25 HA2 0.00 0.21 0.83 -0.51 4.01 4.54 2begA7 GLY 25 HA3 0.00 0.01 0.23 -0.51 4.01 3.75 2begA7 SER 26 H 0.00 0.22 -0.03 -0.55 8.46 8.11 2begA7 SER 26 HA 0.00 0.04 0.58 -0.75 4.49 4.36 2begA7 SER 26 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 2begA7 SER 26 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2begA7 ASN 27 H 0.00 0.09 0.17 -0.55 8.53 8.24 2begA7 ASN 27 HA 0.00 -0.03 0.41 -0.75 4.76 4.39 2begA7 ASN 27 HB2 0.00 -0.06 -0.00 -0.04 2.88 2.77 2begA7 ASN 27 HB3 0.00 0.16 -0.04 -0.04 2.79 2.87 2begA7 ASN 27 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2begA7 ASN 27 HD22 0.00 -0.06 0.04 -0.04 7.74 7.68 2begA7 LYS 28 H 0.00 0.00 0.02 -0.55 8.42 7.89 2begA7 LYS 28 HA 0.00 0.19 0.45 -0.75 4.32 4.21 2begA7 LYS 28 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 2begA7 LYS 28 HB3 0.00 -0.01 0.06 -0.04 1.79 1.79 2begA7 LYS 28 HG2 0.00 0.07 -0.04 -0.04 1.46 1.45 2begA7 LYS 28 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 2begA7 LYS 28 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2begA7 LYS 28 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2begA7 LYS 28 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2begA7 LYS 28 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2begA7 GLY 29 H 0.00 0.22 0.14 -0.55 8.43 8.25 2begA7 GLY 29 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2begA7 GLY 29 HA3 0.00 0.15 0.60 -0.51 4.01 4.25 2begA7 ALA 30 H 0.00 0.08 0.12 -0.55 8.40 8.05 2begA7 ALA 30 HA 0.00 0.02 0.32 -0.75 4.34 3.93 2begA7 ALA 30 HB3 0.00 0.03 -0.12 -0.04 1.41 1.28 2begA7 ILE 31 H 0.00 0.12 0.12 -0.55 8.25 7.94 2begA7 ILE 31 HA 0.00 0.06 0.55 -0.75 4.18 4.04 2begA7 ILE 31 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 2begA7 ILE 31 HG12 0.00 0.02 -0.27 -0.04 1.49 1.19 2begA7 ILE 31 HG13 0.00 0.03 -0.03 -0.04 1.21 1.17 2begA7 ILE 31 HG23 0.00 0.00 0.13 -0.04 0.93 1.02 2begA7 ILE 31 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 2begA7 ILE 32 H 0.00 0.19 0.24 -0.55 8.25 8.13 2begA7 ILE 32 HA 0.00 0.15 0.74 -0.75 4.18 4.31 2begA7 ILE 32 HB -0.00 -0.01 0.09 -0.04 1.89 1.93 2begA7 ILE 32 HG12 0.00 0.29 -0.28 -0.04 1.49 1.46 2begA7 ILE 32 HG13 0.00 -0.10 -0.03 -0.04 1.21 1.04 2begA7 ILE 32 HG23 -0.00 -0.05 -0.04 -0.04 0.93 0.79 2begA7 ILE 32 HD13 0.00 -0.05 -0.06 -0.04 0.88 0.72 2begA7 GLY 33 H 0.00 0.18 0.00 -0.55 8.43 8.07 2begA7 GLY 33 HA2 0.00 0.18 0.73 -0.51 4.01 4.41 2begA7 GLY 33 HA3 0.00 0.05 0.30 -0.51 4.01 3.86 2begA7 LEU 34 H -0.00 0.20 -0.12 -0.55 8.37 7.90 2begA7 LEU 34 HA 0.00 0.19 0.80 -0.75 4.35 4.58 2begA7 LEU 34 HB2 -0.00 -0.05 0.06 -0.04 1.64 1.61 2begA7 LEU 34 HB3 -0.00 0.02 0.15 -0.04 1.64 1.76 2begA7 LEU 34 HG -0.00 0.01 -0.04 -0.04 1.64 1.56 2begA7 LEU 34 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 2begA7 LEU 34 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 2begA7 MET 35 H 0.00 0.31 -0.03 -0.55 8.47 8.20 2begA7 MET 35 HA 0.00 0.13 0.69 -0.75 4.52 4.58 2begA7 MET 35 HB2 0.00 0.02 0.13 -0.04 2.15 2.27 2begA7 MET 35 HB3 0.00 0.02 -0.04 -0.04 2.03 1.97 2begA7 MET 35 HG2 0.00 0.03 -0.10 -0.04 2.63 2.52 2begA7 MET 35 HG3 0.00 -0.03 -0.19 -0.04 2.56 2.29 2begA7 MET 35 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 2begA7 VAL 36 H -0.00 0.26 0.15 -0.55 8.24 8.10 2begA7 VAL 36 HA 0.01 0.16 0.88 -0.75 4.13 4.42 2begA7 VAL 36 HB -0.01 0.01 0.11 -0.04 2.12 2.19 2begA7 VAL 36 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.78 2begA7 VAL 36 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 2begA7 GLY 37 H 0.01 0.26 0.10 -0.55 8.43 8.26 2begA7 GLY 37 HA2 -0.01 0.15 0.83 -0.51 4.01 4.47 2begA7 GLY 37 HA3 -0.00 0.04 0.22 -0.51 4.01 3.75 2begA7 GLY 38 H -0.02 0.24 0.10 -0.55 8.43 8.21 2begA7 GLY 38 HA2 -0.05 0.16 0.90 -0.51 4.01 4.51 2begA7 GLY 38 HA3 -0.04 0.03 0.26 -0.51 4.01 3.75 2begA7 VAL 39 H -0.10 0.23 0.00 -0.55 8.24 7.83 2begA7 VAL 39 HA -0.05 0.19 0.88 -0.75 4.13 4.40 2begA7 VAL 39 HB -0.05 0.00 0.09 -0.04 2.12 2.12 2begA7 VAL 39 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.80 2begA7 VAL 39 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.68 2begA7 VAL 40 H -0.06 0.25 0.01 -0.55 8.24 7.90 2begA7 VAL 40 HA -0.10 0.18 0.94 -0.75 4.13 4.41 2begA7 VAL 40 HB -0.06 0.02 0.07 -0.04 2.12 2.10 2begA7 VAL 40 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.75 2begA7 VAL 40 HG23 -0.15 0.02 -0.21 -0.04 0.95 0.56 2begA7 ILE 41 H -0.05 0.24 -0.00 -0.55 8.25 7.89 2begA7 ILE 41 HA -0.03 0.16 0.87 -0.75 4.18 4.42 2begA7 ILE 41 HB -0.03 0.01 0.07 -0.04 1.89 1.90 2begA7 ILE 41 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 2begA7 ILE 41 HG13 -0.03 0.02 -0.70 -0.04 1.21 0.45 2begA7 ILE 41 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2begA7 ILE 41 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.72 2begA7 ALA 42 H -0.02 0.23 -0.08 -0.55 8.40 7.98 2begA7 ALA 42 HA -0.01 0.23 0.55 -0.75 4.34 4.35 2begA7 ALA 42 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.31