============================================================================= 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 -10.270 0.040 -4.325 -99.200 -91.000 PHE 4 1.000 -4.238 -8.003 -0.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2begA8 LEU 17 H 0.05 0.08 0.06 -0.55 8.37 8.02 2begA8 LEU 17 HA 0.10 -0.09 0.20 -0.75 4.35 3.81 2begA8 LEU 17 HB2 0.23 -0.01 -0.07 -0.04 1.64 1.75 2begA8 LEU 17 HB3 0.10 -0.00 0.04 -0.04 1.64 1.74 2begA8 LEU 17 HG 0.05 -0.01 0.13 -0.04 1.64 1.76 2begA8 LEU 17 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 2begA8 LEU 17 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 2begA8 VAL 18 H 0.12 0.17 0.05 -0.55 8.24 8.02 2begA8 VAL 18 HA 0.16 0.19 0.96 -0.75 4.13 4.68 2begA8 VAL 18 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 2begA8 VAL 18 HG13 0.17 -0.00 -0.19 -0.04 0.97 0.91 2begA8 VAL 18 HG23 0.07 0.03 -0.11 -0.04 0.95 0.90 2begA8 PHE 19 H 0.32 0.21 0.06 -0.55 8.34 8.38 2begA8 PHE 19 HA 0.06 0.12 0.72 -0.75 4.62 4.77 2begA8 PHE 19 HB2 0.01 0.00 0.14 -0.04 3.15 3.26 2begA8 PHE 19 HB3 0.00 0.01 -0.02 -0.04 3.06 3.01 2begA8 PHE 19 HD2 0.01 -0.05 -0.19 -0.04 7.28 7.01 2begA8 PHE 19 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 2begA8 PHE 19 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2begA8 PHE 20 H 0.09 0.29 0.21 -0.55 8.34 8.38 2begA8 PHE 20 HA 0.04 0.17 0.87 -0.75 4.62 4.94 2begA8 PHE 20 HB2 0.01 0.01 -0.24 -0.04 3.15 2.89 2begA8 PHE 20 HB3 -0.01 0.00 -0.03 -0.04 3.06 2.98 2begA8 PHE 20 HD2 0.01 -0.01 -0.23 -0.04 7.28 7.01 2begA8 PHE 20 HE2 0.01 -0.00 -0.09 -0.04 7.38 7.25 2begA8 PHE 20 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2begA8 ALA 21 H -0.05 0.26 0.10 -0.55 8.40 8.16 2begA8 ALA 21 HA 0.13 0.15 0.81 -0.75 4.34 4.68 2begA8 ALA 21 HB3 0.03 0.00 -0.06 -0.04 1.41 1.34 2begA8 GLU 22 H 0.12 0.29 0.15 -0.55 8.60 8.61 2begA8 GLU 22 HA 0.11 0.19 0.88 -0.75 4.29 4.71 2begA8 GLU 22 HB2 0.32 -0.02 -0.20 -0.04 2.09 2.15 2begA8 GLU 22 HB3 0.08 0.01 -0.04 -0.04 1.99 2.00 2begA8 GLU 22 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.30 2begA8 GLU 22 HG3 0.17 0.05 0.03 -0.04 2.34 2.55 2begA8 ASP 23 H 0.05 0.26 0.09 -0.55 8.40 8.25 2begA8 ASP 23 HA 0.02 0.16 0.82 -0.75 4.63 4.88 2begA8 ASP 23 HB2 0.02 0.07 -0.08 -0.04 2.71 2.67 2begA8 ASP 23 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.64 2begA8 VAL 24 H 0.01 0.20 0.13 -0.55 8.24 8.03 2begA8 VAL 24 HA 0.02 0.19 0.91 -0.75 4.13 4.49 2begA8 VAL 24 HB 0.01 -0.00 -0.04 -0.04 2.12 2.04 2begA8 VAL 24 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2begA8 VAL 24 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 2begA8 GLY 25 H 0.01 0.21 0.05 -0.55 8.43 8.15 2begA8 GLY 25 HA2 0.01 0.18 0.73 -0.51 4.01 4.42 2begA8 GLY 25 HA3 0.01 0.03 0.19 -0.51 4.01 3.73 2begA8 SER 26 H 0.00 0.21 -0.02 -0.55 8.46 8.10 2begA8 SER 26 HA 0.00 0.05 0.50 -0.75 4.49 4.30 2begA8 SER 26 HB2 0.00 0.03 0.20 -0.04 3.95 4.15 2begA8 SER 26 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2begA8 ASN 27 H 0.00 0.38 0.19 -0.55 8.53 8.56 2begA8 ASN 27 HA 0.00 -0.03 0.40 -0.75 4.76 4.38 2begA8 ASN 27 HB2 0.00 0.13 0.51 -0.04 2.88 3.48 2begA8 ASN 27 HB3 0.00 -0.02 0.09 -0.04 2.79 2.82 2begA8 ASN 27 HD21 0.00 0.02 -0.00 -0.04 7.03 7.00 2begA8 ASN 27 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60 2begA8 LYS 28 H 0.00 0.10 0.08 -0.55 8.42 8.05 2begA8 LYS 28 HA 0.00 0.25 0.75 -0.75 4.32 4.57 2begA8 LYS 28 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 2begA8 LYS 28 HB3 0.00 -0.01 -0.24 -0.04 1.79 1.51 2begA8 LYS 28 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.30 2begA8 LYS 28 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 2begA8 LYS 28 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.57 2begA8 LYS 28 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2begA8 LYS 28 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2begA8 LYS 28 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 2begA8 GLY 29 H 0.00 0.25 0.08 -0.55 8.43 8.22 2begA8 GLY 29 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 2begA8 GLY 29 HA3 0.00 0.16 0.79 -0.51 4.01 4.45 2begA8 ALA 30 H 0.00 0.17 0.07 -0.55 8.40 8.09 2begA8 ALA 30 HA 0.00 0.04 0.37 -0.75 4.34 4.00 2begA8 ALA 30 HB3 0.00 0.07 -0.04 -0.04 1.41 1.40 2begA8 ILE 31 H 0.00 0.27 0.25 -0.55 8.25 8.22 2begA8 ILE 31 HA 0.00 0.14 0.84 -0.75 4.18 4.41 2begA8 ILE 31 HB 0.00 -0.01 0.15 -0.04 1.89 1.99 2begA8 ILE 31 HG12 0.00 0.10 -0.12 -0.04 1.49 1.43 2begA8 ILE 31 HG13 0.00 -0.16 -0.55 -0.04 1.21 0.46 2begA8 ILE 31 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 2begA8 ILE 31 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2begA8 ILE 32 H 0.00 0.24 0.00 -0.55 8.25 7.95 2begA8 ILE 32 HA 0.00 0.18 0.96 -0.75 4.18 4.57 2begA8 ILE 32 HB 0.00 0.06 -0.10 -0.04 1.89 1.81 2begA8 ILE 32 HG12 0.00 0.04 -0.00 -0.04 1.49 1.48 2begA8 ILE 32 HG13 0.00 -0.03 -0.08 -0.04 1.21 1.07 2begA8 ILE 32 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.86 2begA8 ILE 32 HD13 0.00 -0.01 -0.43 -0.04 0.88 0.40 2begA8 GLY 33 H 0.00 0.24 0.07 -0.55 8.43 8.20 2begA8 GLY 33 HA2 0.00 0.17 0.92 -0.51 4.01 4.59 2begA8 GLY 33 HA3 0.00 0.04 0.25 -0.51 4.01 3.80 2begA8 LEU 34 H 0.00 0.21 0.09 -0.55 8.37 8.12 2begA8 LEU 34 HA 0.00 0.16 0.85 -0.75 4.35 4.61 2begA8 LEU 34 HB2 0.00 0.02 -0.03 -0.04 1.64 1.59 2begA8 LEU 34 HB3 0.00 0.00 0.08 -0.04 1.64 1.69 2begA8 LEU 34 HG 0.00 -0.01 -0.24 -0.04 1.64 1.34 2begA8 LEU 34 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 2begA8 LEU 34 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2begA8 MET 35 H 0.01 0.25 0.09 -0.55 8.47 8.27 2begA8 MET 35 HA 0.00 0.15 0.81 -0.75 4.52 4.72 2begA8 MET 35 HB2 0.01 0.00 -0.01 -0.04 2.15 2.11 2begA8 MET 35 HB3 0.01 0.01 -0.09 -0.04 2.03 1.91 2begA8 MET 35 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2begA8 MET 35 HG3 0.00 0.21 -0.41 -0.04 2.56 2.32 2begA8 MET 35 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.95 2begA8 VAL 36 H 0.00 0.25 0.10 -0.55 8.24 8.04 2begA8 VAL 36 HA 0.01 0.19 0.96 -0.75 4.13 4.53 2begA8 VAL 36 HB -0.00 0.01 -0.01 -0.04 2.12 2.08 2begA8 VAL 36 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.73 2begA8 VAL 36 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 2begA8 GLY 37 H 0.02 0.21 0.01 -0.55 8.43 8.12 2begA8 GLY 37 HA2 -0.00 0.21 0.87 -0.51 4.01 4.58 2begA8 GLY 37 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 2begA8 GLY 38 H -0.01 0.21 -0.05 -0.55 8.43 8.03 2begA8 GLY 38 HA2 -0.01 0.12 0.71 -0.51 4.01 4.31 2begA8 GLY 38 HA3 -0.02 0.02 0.27 -0.51 4.01 3.77 2begA8 VAL 39 H -0.06 0.27 0.16 -0.55 8.24 8.06 2begA8 VAL 39 HA -0.04 0.15 0.86 -0.75 4.13 4.34 2begA8 VAL 39 HB -0.04 0.00 0.04 -0.04 2.12 2.08 2begA8 VAL 39 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 2begA8 VAL 39 HG23 -0.02 0.06 -0.30 -0.04 0.95 0.66 2begA8 VAL 40 H -0.05 0.27 0.14 -0.55 8.24 8.05 2begA8 VAL 40 HA -0.09 0.18 0.94 -0.75 4.13 4.41 2begA8 VAL 40 HB -0.06 -0.01 0.04 -0.04 2.12 2.05 2begA8 VAL 40 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.80 2begA8 VAL 40 HG23 -0.13 -0.00 -0.32 -0.04 0.95 0.47 2begA8 ILE 41 H -0.06 0.33 0.20 -0.55 8.25 8.17 2begA8 ILE 41 HA -0.03 0.10 0.57 -0.75 4.18 4.07 2begA8 ILE 41 HB -0.03 0.12 -0.14 -0.04 1.89 1.81 2begA8 ILE 41 HG12 -0.02 0.08 -0.08 -0.04 1.49 1.43 2begA8 ILE 41 HG13 -0.02 -0.02 0.12 -0.04 1.21 1.24 2begA8 ILE 41 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 2begA8 ILE 41 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 2begA8 ALA 42 H -0.02 0.22 0.05 -0.55 8.40 8.10 2begA8 ALA 42 HA -0.02 0.27 0.77 -0.75 4.34 4.60 2begA8 ALA 42 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41