============================================================================= 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 -8.614 -0.351 -3.325 -99.200 -91.000 PHE 4 1.000 -6.009 -9.613 -2.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2begA10 LEU 17 H 0.02 0.24 0.12 -0.55 8.37 8.20 2begA10 LEU 17 HA 0.07 -0.06 0.18 -0.75 4.35 3.78 2begA10 LEU 17 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 2begA10 LEU 17 HB3 0.08 -0.03 -0.13 -0.04 1.64 1.52 2begA10 LEU 17 HG 0.08 0.01 0.03 -0.04 1.64 1.72 2begA10 LEU 17 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 2begA10 LEU 17 HD23 0.27 -0.01 -0.03 -0.04 0.89 1.08 2begA10 VAL 18 H 0.14 0.23 0.04 -0.55 8.24 8.10 2begA10 VAL 18 HA 0.03 0.14 0.74 -0.75 4.13 4.28 2begA10 VAL 18 HB 0.06 -0.02 0.04 -0.04 2.12 2.16 2begA10 VAL 18 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 2begA10 VAL 18 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.66 2begA10 PHE 19 H 0.06 0.25 0.09 -0.55 8.34 8.18 2begA10 PHE 19 HA -0.01 0.19 0.98 -0.75 4.62 5.02 2begA10 PHE 19 HB2 -0.07 -0.00 0.06 -0.04 3.15 3.09 2begA10 PHE 19 HB3 -0.05 -0.01 -0.04 -0.04 3.06 2.91 2begA10 PHE 19 HD2 -0.01 -0.08 -0.24 -0.04 7.28 6.91 2begA10 PHE 19 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 2begA10 PHE 19 HZ 0.00 0.02 -0.00 -0.04 7.32 7.29 2begA10 PHE 20 H 0.04 0.22 0.00 -0.55 8.34 8.05 2begA10 PHE 20 HA 0.04 0.22 0.89 -0.75 4.62 5.02 2begA10 PHE 20 HB2 -0.03 0.00 0.05 -0.04 3.15 3.13 2begA10 PHE 20 HB3 -0.01 0.00 0.17 -0.04 3.06 3.18 2begA10 PHE 20 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.14 2begA10 PHE 20 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 2begA10 PHE 20 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 2begA10 ALA 21 H 0.13 0.21 -0.14 -0.55 8.40 8.05 2begA10 ALA 21 HA 0.07 0.14 0.68 -0.75 4.34 4.47 2begA10 ALA 21 HB3 0.10 0.01 0.06 -0.04 1.41 1.54 2begA10 GLU 22 H 0.06 0.33 0.20 -0.55 8.60 8.64 2begA10 GLU 22 HA 0.06 0.21 0.94 -0.75 4.29 4.75 2begA10 GLU 22 HB2 0.09 0.01 -0.18 -0.04 2.09 1.97 2begA10 GLU 22 HB3 0.03 0.01 -0.02 -0.04 1.99 1.96 2begA10 GLU 22 HG2 0.03 -0.10 -0.10 -0.04 2.34 2.13 2begA10 GLU 22 HG3 0.05 0.04 -0.02 -0.04 2.34 2.38 2begA10 ASP 23 H 0.03 0.21 0.00 -0.55 8.40 8.09 2begA10 ASP 23 HA 0.01 0.21 0.87 -0.75 4.63 4.96 2begA10 ASP 23 HB2 0.02 0.03 -0.19 -0.04 2.71 2.54 2begA10 ASP 23 HB3 0.02 -0.01 0.14 -0.04 2.70 2.80 2begA10 VAL 24 H 0.00 0.20 -0.05 -0.55 8.24 7.85 2begA10 VAL 24 HA 0.01 0.11 0.56 -0.75 4.13 4.05 2begA10 VAL 24 HB -0.00 0.01 0.17 -0.04 2.12 2.26 2begA10 VAL 24 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 2begA10 VAL 24 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 2begA10 GLY 25 H 0.01 0.39 0.18 -0.55 8.43 8.46 2begA10 GLY 25 HA2 0.00 0.14 0.74 -0.51 4.01 4.39 2begA10 GLY 25 HA3 0.01 0.01 0.17 -0.51 4.01 3.69 2begA10 SER 26 H 0.00 0.24 0.06 -0.55 8.46 8.22 2begA10 SER 26 HA 0.00 0.14 0.96 -0.75 4.49 4.84 2begA10 SER 26 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2begA10 SER 26 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 2begA10 ASN 27 H 0.00 0.15 0.00 -0.55 8.53 8.14 2begA10 ASN 27 HA 0.00 -0.01 0.40 -0.75 4.76 4.39 2begA10 ASN 27 HB2 0.00 0.14 0.36 -0.04 2.88 3.34 2begA10 ASN 27 HB3 0.00 -0.03 0.06 -0.04 2.79 2.78 2begA10 ASN 27 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2begA10 ASN 27 HD22 0.00 -0.03 -0.08 -0.04 7.74 7.59 2begA10 LYS 28 H 0.00 0.29 0.17 -0.55 8.42 8.33 2begA10 LYS 28 HA 0.00 0.11 0.34 -0.75 4.32 4.03 2begA10 LYS 28 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 2begA10 LYS 28 HB3 0.00 0.21 -0.30 -0.04 1.79 1.66 2begA10 LYS 28 HG2 0.00 -0.09 -0.26 -0.04 1.46 1.08 2begA10 LYS 28 HG3 0.00 0.03 -0.26 -0.04 1.46 1.19 2begA10 LYS 28 HD2 0.01 0.03 -0.13 -0.04 1.69 1.55 2begA10 LYS 28 HD3 0.01 -0.05 -0.24 -0.04 1.68 1.35 2begA10 LYS 28 HE2 0.01 -0.00 -0.12 -0.04 2.99 2.83 2begA10 LYS 28 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 2begA10 GLY 29 H 0.00 0.27 0.03 -0.55 8.43 8.19 2begA10 GLY 29 HA2 0.00 0.06 0.20 -0.51 4.01 3.77 2begA10 GLY 29 HA3 0.00 0.10 0.65 -0.51 4.01 4.25 2begA10 ALA 30 H 0.00 0.16 0.06 -0.55 8.40 8.08 2begA10 ALA 30 HA 0.00 0.04 0.37 -0.75 4.34 4.00 2begA10 ALA 30 HB3 0.00 0.06 -0.03 -0.04 1.41 1.40 2begA10 ILE 31 H 0.00 0.22 0.27 -0.55 8.25 8.20 2begA10 ILE 31 HA 0.00 0.14 0.89 -0.75 4.18 4.46 2begA10 ILE 31 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 2begA10 ILE 31 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 2begA10 ILE 31 HG13 0.00 -0.04 -0.49 -0.04 1.21 0.64 2begA10 ILE 31 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 2begA10 ILE 31 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2begA10 ILE 32 H 0.00 0.24 -0.00 -0.55 8.25 7.94 2begA10 ILE 32 HA 0.01 0.17 0.95 -0.75 4.18 4.55 2begA10 ILE 32 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 2begA10 ILE 32 HG12 0.00 0.13 -0.07 -0.04 1.49 1.51 2begA10 ILE 32 HG13 0.00 0.18 -0.16 -0.04 1.21 1.20 2begA10 ILE 32 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.68 2begA10 ILE 32 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2begA10 GLY 33 H 0.01 0.22 0.03 -0.55 8.43 8.14 2begA10 GLY 33 HA2 0.01 0.18 0.82 -0.51 4.01 4.50 2begA10 GLY 33 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 2begA10 LEU 34 H 0.01 0.27 0.01 -0.55 8.37 8.12 2begA10 LEU 34 HA 0.01 0.16 0.86 -0.75 4.35 4.63 2begA10 LEU 34 HB2 0.01 -0.00 -0.01 -0.04 1.64 1.60 2begA10 LEU 34 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2begA10 LEU 34 HG 0.02 0.04 -0.03 -0.04 1.64 1.62 2begA10 LEU 34 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2begA10 LEU 34 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2begA10 MET 35 H 0.01 0.26 0.08 -0.55 8.47 8.28 2begA10 MET 35 HA 0.01 0.20 0.98 -0.75 4.52 4.95 2begA10 MET 35 HB2 0.01 0.00 -0.17 -0.04 2.15 1.95 2begA10 MET 35 HB3 0.01 0.01 0.09 -0.04 2.03 2.09 2begA10 MET 35 HG2 0.01 0.02 -0.23 -0.04 2.63 2.38 2begA10 MET 35 HG3 0.01 0.02 -0.06 -0.04 2.56 2.48 2begA10 MET 35 HE3 0.00 0.00 -0.05 -0.04 2.10 2.01 2begA10 VAL 36 H 0.01 0.26 0.08 -0.55 8.24 8.04 2begA10 VAL 36 HA 0.03 0.18 0.97 -0.75 4.13 4.55 2begA10 VAL 36 HB 0.03 0.02 -0.12 -0.04 2.12 2.00 2begA10 VAL 36 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 2begA10 VAL 36 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.81 2begA10 GLY 37 H 0.01 0.23 0.12 -0.55 8.43 8.25 2begA10 GLY 37 HA2 -0.01 0.17 0.91 -0.51 4.01 4.57 2begA10 GLY 37 HA3 -0.01 0.04 0.23 -0.51 4.01 3.76 2begA10 GLY 38 H -0.04 0.23 0.09 -0.55 8.43 8.18 2begA10 GLY 38 HA2 -0.11 0.16 0.88 -0.51 4.01 4.43 2begA10 GLY 38 HA3 -0.08 0.04 0.27 -0.51 4.01 3.73 2begA10 VAL 39 H -0.10 0.26 0.02 -0.55 8.24 7.87 2begA10 VAL 39 HA -0.05 0.19 0.93 -0.75 4.13 4.44 2begA10 VAL 39 HB -0.04 0.01 0.09 -0.04 2.12 2.14 2begA10 VAL 39 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.79 2begA10 VAL 39 HG23 -0.03 -0.01 -0.27 -0.04 0.95 0.61 2begA10 VAL 40 H -0.05 0.27 -0.02 -0.55 8.24 7.88 2begA10 VAL 40 HA -0.06 0.19 0.93 -0.75 4.13 4.44 2begA10 VAL 40 HB -0.06 0.01 0.11 -0.04 2.12 2.14 2begA10 VAL 40 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.75 2begA10 VAL 40 HG23 -0.12 0.02 -0.28 -0.04 0.95 0.53 2begA10 ILE 41 H -0.03 0.24 -0.04 -0.55 8.25 7.87 2begA10 ILE 41 HA -0.02 0.17 0.86 -0.75 4.18 4.43 2begA10 ILE 41 HB -0.02 0.02 0.15 -0.04 1.89 2.00 2begA10 ILE 41 HG12 -0.02 0.04 -0.07 -0.04 1.49 1.41 2begA10 ILE 41 HG13 -0.02 -0.11 -0.31 -0.04 1.21 0.74 2begA10 ILE 41 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 2begA10 ILE 41 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 2begA10 ALA 42 H -0.02 0.31 -0.13 -0.55 8.40 8.01 2begA10 ALA 42 HA -0.01 0.17 0.37 -0.75 4.34 4.12 2begA10 ALA 42 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.22