============================================================================= 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 -7.577 -0.157 -3.833 -99.200 -91.000 PHE 4 1.000 -7.396 -8.694 -1.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2begA6 LEU 17 H 0.01 0.02 0.07 -0.55 8.37 7.92 2begA6 LEU 17 HA -0.00 -0.05 0.16 -0.75 4.35 3.71 2begA6 LEU 17 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.61 2begA6 LEU 17 HB3 0.05 -0.04 -0.08 -0.04 1.64 1.52 2begA6 LEU 17 HG 0.01 0.01 0.04 -0.04 1.64 1.65 2begA6 LEU 17 HD13 0.02 0.00 0.00 -0.04 0.93 0.92 2begA6 LEU 17 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 2begA6 VAL 18 H -0.03 0.19 0.01 -0.55 8.24 7.86 2begA6 VAL 18 HA -0.10 0.07 0.54 -0.75 4.13 3.88 2begA6 VAL 18 HB -0.06 0.18 -0.04 -0.04 2.12 2.16 2begA6 VAL 18 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.84 2begA6 VAL 18 HG23 -0.40 -0.00 -0.17 -0.04 0.95 0.33 2begA6 PHE 19 H -0.07 0.19 0.12 -0.55 8.34 8.03 2begA6 PHE 19 HA -0.09 0.19 0.92 -0.75 4.62 4.89 2begA6 PHE 19 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.03 2begA6 PHE 19 HB3 -0.10 0.01 -0.07 -0.04 3.06 2.85 2begA6 PHE 19 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.06 2begA6 PHE 19 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 2begA6 PHE 19 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2begA6 PHE 20 H 0.08 0.21 0.05 -0.55 8.34 8.13 2begA6 PHE 20 HA 0.08 0.19 0.89 -0.75 4.62 5.03 2begA6 PHE 20 HB2 -0.02 -0.00 0.12 -0.04 3.15 3.20 2begA6 PHE 20 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 2begA6 PHE 20 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 2begA6 PHE 20 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 2begA6 PHE 20 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 2begA6 ALA 21 H 0.17 0.23 0.03 -0.55 8.40 8.29 2begA6 ALA 21 HA 0.15 0.19 0.96 -0.75 4.34 4.88 2begA6 ALA 21 HB3 0.12 0.01 -0.01 -0.04 1.41 1.49 2begA6 GLU 22 H 0.08 0.31 0.18 -0.55 8.60 8.63 2begA6 GLU 22 HA 0.05 0.15 0.68 -0.75 4.29 4.42 2begA6 GLU 22 HB2 0.06 0.00 -0.17 -0.04 2.09 1.94 2begA6 GLU 22 HB3 0.04 -0.02 -0.13 -0.04 1.99 1.83 2begA6 GLU 22 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 2begA6 GLU 22 HG3 0.08 0.27 0.05 -0.04 2.34 2.69 2begA6 ASP 23 H 0.03 0.22 0.04 -0.55 8.40 8.14 2begA6 ASP 23 HA 0.02 0.23 1.00 -0.75 4.63 5.14 2begA6 ASP 23 HB2 0.02 0.02 -0.05 -0.04 2.71 2.66 2begA6 ASP 23 HB3 0.02 0.00 0.21 -0.04 2.70 2.88 2begA6 VAL 24 H 0.02 0.23 -0.07 -0.55 8.24 7.87 2begA6 VAL 24 HA 0.01 0.14 0.54 -0.75 4.13 4.06 2begA6 VAL 24 HB 0.01 0.01 0.16 -0.04 2.12 2.26 2begA6 VAL 24 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2begA6 VAL 24 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2begA6 GLY 25 H 0.01 0.53 -0.03 -0.55 8.43 8.39 2begA6 GLY 25 HA2 0.01 0.11 0.60 -0.51 4.01 4.23 2begA6 GLY 25 HA3 0.01 0.00 0.17 -0.51 4.01 3.68 2begA6 SER 26 H 0.00 0.23 0.04 -0.55 8.46 8.19 2begA6 SER 26 HA 0.00 0.16 0.98 -0.75 4.49 4.88 2begA6 SER 26 HB2 0.00 0.02 -0.05 -0.04 3.95 3.89 2begA6 SER 26 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 2begA6 ASN 27 H 0.00 0.15 0.03 -0.55 8.53 8.18 2begA6 ASN 27 HA 0.00 0.01 0.37 -0.75 4.76 4.40 2begA6 ASN 27 HB2 0.00 0.13 0.43 -0.04 2.88 3.41 2begA6 ASN 27 HB3 0.00 -0.01 0.11 -0.04 2.79 2.85 2begA6 ASN 27 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2begA6 ASN 27 HD22 0.00 -0.03 -0.08 -0.04 7.74 7.59 2begA6 LYS 28 H 0.00 0.06 0.02 -0.55 8.42 7.95 2begA6 LYS 28 HA 0.00 0.27 0.82 -0.75 4.32 4.66 2begA6 LYS 28 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 2begA6 LYS 28 HB3 0.00 -0.03 -0.19 -0.04 1.79 1.53 2begA6 LYS 28 HG2 0.00 0.02 -0.20 -0.04 1.46 1.24 2begA6 LYS 28 HG3 0.01 0.03 -0.08 -0.04 1.46 1.38 2begA6 LYS 28 HD2 0.01 -0.08 -0.18 -0.04 1.69 1.39 2begA6 LYS 28 HD3 0.01 -0.10 -0.10 -0.04 1.68 1.44 2begA6 LYS 28 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2begA6 LYS 28 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2begA6 GLY 29 H 0.00 0.30 0.15 -0.55 8.43 8.34 2begA6 GLY 29 HA2 0.00 0.06 0.30 -0.51 4.01 3.87 2begA6 GLY 29 HA3 0.00 0.08 0.51 -0.51 4.01 4.09 2begA6 ALA 30 H 0.00 0.10 0.12 -0.55 8.40 8.08 2begA6 ALA 30 HA 0.00 0.03 0.33 -0.75 4.34 3.95 2begA6 ALA 30 HB3 0.00 0.03 -0.07 -0.04 1.41 1.34 2begA6 ILE 31 H 0.00 0.13 0.11 -0.55 8.25 7.94 2begA6 ILE 31 HA 0.00 0.11 0.59 -0.75 4.18 4.13 2begA6 ILE 31 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 2begA6 ILE 31 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 2begA6 ILE 31 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 2begA6 ILE 31 HG23 0.00 -0.00 0.14 -0.04 0.93 1.03 2begA6 ILE 31 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2begA6 ILE 32 H 0.00 0.33 0.16 -0.55 8.25 8.19 2begA6 ILE 32 HA 0.00 0.15 0.91 -0.75 4.18 4.49 2begA6 ILE 32 HB 0.00 -0.00 -0.02 -0.04 1.89 1.83 2begA6 ILE 32 HG12 0.00 0.05 0.04 -0.04 1.49 1.54 2begA6 ILE 32 HG13 0.00 -0.04 -0.21 -0.04 1.21 0.92 2begA6 ILE 32 HG23 0.00 -0.07 -0.25 -0.04 0.93 0.57 2begA6 ILE 32 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.75 2begA6 GLY 33 H 0.00 0.20 0.13 -0.55 8.43 8.21 2begA6 GLY 33 HA2 0.00 0.13 0.78 -0.51 4.01 4.41 2begA6 GLY 33 HA3 0.00 0.02 0.28 -0.51 4.01 3.81 2begA6 LEU 34 H -0.00 0.21 0.00 -0.55 8.37 8.04 2begA6 LEU 34 HA 0.00 0.22 0.87 -0.75 4.35 4.68 2begA6 LEU 34 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 2begA6 LEU 34 HB3 0.00 0.00 0.14 -0.04 1.64 1.74 2begA6 LEU 34 HG 0.01 -0.02 -0.06 -0.04 1.64 1.54 2begA6 LEU 34 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2begA6 LEU 34 HD23 0.01 0.06 -0.25 -0.04 0.89 0.68 2begA6 MET 35 H -0.00 0.19 -0.11 -0.55 8.47 8.00 2begA6 MET 35 HA -0.01 0.16 0.77 -0.75 4.52 4.68 2begA6 MET 35 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 2begA6 MET 35 HB3 -0.02 0.01 -0.07 -0.04 2.03 1.91 2begA6 MET 35 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.58 2begA6 MET 35 HG3 -0.01 -0.01 -0.05 -0.04 2.56 2.45 2begA6 MET 35 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.02 2begA6 VAL 36 H -0.03 0.24 0.10 -0.55 8.24 8.01 2begA6 VAL 36 HA -0.05 0.16 0.90 -0.75 4.13 4.38 2begA6 VAL 36 HB -0.03 0.01 0.10 -0.04 2.12 2.15 2begA6 VAL 36 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.68 2begA6 VAL 36 HG23 -0.01 -0.01 -0.39 -0.04 0.95 0.50 2begA6 GLY 37 H -0.09 0.22 0.03 -0.55 8.43 8.06 2begA6 GLY 37 HA2 -0.06 0.15 0.81 -0.51 4.01 4.40 2begA6 GLY 37 HA3 -0.07 0.03 0.27 -0.51 4.01 3.73 2begA6 GLY 38 H -0.08 0.25 0.04 -0.55 8.43 8.09 2begA6 GLY 38 HA2 -0.17 0.18 0.83 -0.51 4.01 4.34 2begA6 GLY 38 HA3 -0.11 0.04 0.28 -0.51 4.01 3.71 2begA6 VAL 39 H -0.09 0.25 -0.03 -0.55 8.24 7.83 2begA6 VAL 39 HA -0.04 0.15 0.83 -0.75 4.13 4.32 2begA6 VAL 39 HB -0.04 0.02 0.10 -0.04 2.12 2.16 2begA6 VAL 39 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 2begA6 VAL 39 HG23 -0.04 -0.02 -0.17 -0.04 0.95 0.68 2begA6 VAL 40 H -0.02 0.26 0.05 -0.55 8.24 7.97 2begA6 VAL 40 HA -0.01 0.16 0.85 -0.75 4.13 4.38 2begA6 VAL 40 HB -0.02 0.02 0.07 -0.04 2.12 2.14 2begA6 VAL 40 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.75 2begA6 VAL 40 HG23 -0.02 -0.01 -0.36 -0.04 0.95 0.52 2begA6 ILE 41 H -0.01 0.21 0.01 -0.55 8.25 7.91 2begA6 ILE 41 HA -0.01 0.14 0.83 -0.75 4.18 4.39 2begA6 ILE 41 HB -0.00 0.01 0.13 -0.04 1.89 1.99 2begA6 ILE 41 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.45 2begA6 ILE 41 HG13 -0.01 -0.06 -0.25 -0.04 1.21 0.85 2begA6 ILE 41 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.80 2begA6 ILE 41 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2begA6 ALA 42 H -0.00 0.26 0.06 -0.55 8.40 8.17 2begA6 ALA 42 HA -0.00 0.26 0.73 -0.75 4.34 4.58 2begA6 ALA 42 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.35