============================================================================= 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 -8.425 0.155 -3.070 -99.200 -91.000 PHE 4 1.000 -4.314 -8.680 -1.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2begA4 LEU 17 H 0.04 0.05 0.09 -0.55 8.37 8.00 2begA4 LEU 17 HA 0.01 -0.06 0.17 -0.75 4.35 3.72 2begA4 LEU 17 HB2 0.05 -0.02 -0.10 -0.04 1.64 1.53 2begA4 LEU 17 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.54 2begA4 LEU 17 HG 0.00 0.01 0.00 -0.04 1.64 1.61 2begA4 LEU 17 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2begA4 LEU 17 HD23 0.05 -0.00 0.00 -0.04 0.89 0.90 2begA4 VAL 18 H -0.01 0.16 0.04 -0.55 8.24 7.88 2begA4 VAL 18 HA 0.07 0.20 0.92 -0.75 4.13 4.57 2begA4 VAL 18 HB 0.02 -0.02 0.17 -0.04 2.12 2.25 2begA4 VAL 18 HG13 0.11 0.01 -0.14 -0.04 0.97 0.91 2begA4 VAL 18 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.84 2begA4 PHE 19 H 0.19 0.25 0.07 -0.55 8.34 8.30 2begA4 PHE 19 HA 0.06 0.15 0.86 -0.75 4.62 4.94 2begA4 PHE 19 HB2 0.01 -0.00 0.01 -0.04 3.15 3.13 2begA4 PHE 19 HB3 -0.00 0.01 0.01 -0.04 3.06 3.03 2begA4 PHE 19 HD2 0.03 0.00 -0.09 -0.04 7.28 7.18 2begA4 PHE 19 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 2begA4 PHE 19 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 2begA4 PHE 20 H 0.32 0.27 0.17 -0.55 8.34 8.54 2begA4 PHE 20 HA 0.11 0.17 0.89 -0.75 4.62 5.03 2begA4 PHE 20 HB2 0.05 0.00 -0.21 -0.04 3.15 2.95 2begA4 PHE 20 HB3 0.05 0.00 0.01 -0.04 3.06 3.08 2begA4 PHE 20 HD2 0.04 -0.01 -0.24 -0.04 7.28 7.02 2begA4 PHE 20 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 2begA4 PHE 20 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.25 2begA4 ALA 21 H 0.05 0.27 0.09 -0.55 8.40 8.26 2begA4 ALA 21 HA 0.22 0.14 0.82 -0.75 4.34 4.77 2begA4 ALA 21 HB3 0.09 0.02 -0.06 -0.04 1.41 1.42 2begA4 GLU 22 H 0.16 0.27 0.12 -0.55 8.60 8.61 2begA4 GLU 22 HA 0.11 0.19 0.93 -0.75 4.29 4.78 2begA4 GLU 22 HB2 0.38 0.01 -0.16 -0.04 2.09 2.28 2begA4 GLU 22 HB3 0.12 0.00 0.02 -0.04 1.99 2.10 2begA4 GLU 22 HG2 0.08 -0.03 -0.27 -0.04 2.34 2.08 2begA4 GLU 22 HG3 0.13 0.04 0.00 -0.04 2.34 2.47 2begA4 ASP 23 H 0.05 0.23 0.04 -0.55 8.40 8.17 2begA4 ASP 23 HA 0.04 0.22 0.99 -0.75 4.63 5.13 2begA4 ASP 23 HB2 0.03 0.01 -0.06 -0.04 2.71 2.65 2begA4 ASP 23 HB3 0.02 -0.00 0.15 -0.04 2.70 2.83 2begA4 VAL 24 H 0.03 0.22 -0.00 -0.55 8.24 7.94 2begA4 VAL 24 HA 0.02 0.09 0.61 -0.75 4.13 4.11 2begA4 VAL 24 HB 0.02 0.01 0.15 -0.04 2.12 2.26 2begA4 VAL 24 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2begA4 VAL 24 HG23 0.02 0.01 -0.07 -0.04 0.95 0.88 2begA4 GLY 25 H 0.01 0.25 0.15 -0.55 8.43 8.31 2begA4 GLY 25 HA2 0.01 0.15 0.85 -0.51 4.01 4.51 2begA4 GLY 25 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 2begA4 SER 26 H 0.01 0.19 -0.00 -0.55 8.46 8.11 2begA4 SER 26 HA 0.01 0.04 0.50 -0.75 4.49 4.29 2begA4 SER 26 HB2 0.01 0.01 0.19 -0.04 3.95 4.12 2begA4 SER 26 HB3 0.00 -0.00 0.11 -0.04 3.93 4.00 2begA4 ASN 27 H 0.01 0.47 0.22 -0.55 8.53 8.67 2begA4 ASN 27 HA 0.00 0.02 0.33 -0.75 4.76 4.37 2begA4 ASN 27 HB2 0.00 -0.06 -0.33 -0.04 2.88 2.45 2begA4 ASN 27 HB3 0.00 0.11 0.21 -0.04 2.79 3.08 2begA4 ASN 27 HD21 0.00 0.02 0.07 -0.04 7.03 7.09 2begA4 ASN 27 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74 2begA4 LYS 28 H 0.00 0.02 0.09 -0.55 8.42 7.98 2begA4 LYS 28 HA 0.00 -0.03 0.31 -0.75 4.32 3.85 2begA4 LYS 28 HB2 0.00 0.07 -0.39 -0.04 1.87 1.51 2begA4 LYS 28 HB3 0.00 0.05 -0.04 -0.04 1.79 1.77 2begA4 LYS 28 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 2begA4 LYS 28 HG3 0.00 -0.09 0.09 -0.04 1.46 1.43 2begA4 LYS 28 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2begA4 LYS 28 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 2begA4 LYS 28 HE2 0.00 -0.03 0.02 -0.04 2.99 2.93 2begA4 LYS 28 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2begA4 GLY 29 H 0.00 0.01 0.02 -0.55 8.43 7.91 2begA4 GLY 29 HA2 0.00 -0.03 0.24 -0.51 4.01 3.72 2begA4 GLY 29 HA3 0.00 0.27 0.76 -0.51 4.01 4.53 2begA4 ALA 30 H 0.00 0.09 0.09 -0.55 8.40 8.03 2begA4 ALA 30 HA 0.00 0.09 0.42 -0.75 4.34 4.10 2begA4 ALA 30 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2begA4 ILE 31 H 0.00 0.11 -0.02 -0.55 8.25 7.79 2begA4 ILE 31 HA 0.00 0.24 0.92 -0.75 4.18 4.58 2begA4 ILE 31 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 2begA4 ILE 31 HG12 0.00 0.05 -0.07 -0.04 1.49 1.43 2begA4 ILE 31 HG13 0.00 -0.02 -0.61 -0.04 1.21 0.54 2begA4 ILE 31 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 2begA4 ILE 31 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.80 2begA4 ILE 32 H 0.00 0.29 -0.00 -0.55 8.25 7.99 2begA4 ILE 32 HA 0.00 0.15 0.91 -0.75 4.18 4.49 2begA4 ILE 32 HB 0.00 0.01 -0.13 -0.04 1.89 1.73 2begA4 ILE 32 HG12 0.00 -0.06 -0.20 -0.04 1.49 1.20 2begA4 ILE 32 HG13 0.00 -0.00 -0.13 -0.04 1.21 1.03 2begA4 ILE 32 HG23 0.00 0.04 0.05 -0.04 0.93 0.98 2begA4 ILE 32 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2begA4 GLY 33 H 0.00 0.21 0.00 -0.55 8.43 8.10 2begA4 GLY 33 HA2 -0.00 0.18 0.75 -0.51 4.01 4.43 2begA4 GLY 33 HA3 -0.00 0.02 0.29 -0.51 4.01 3.81 2begA4 LEU 34 H -0.00 0.27 -0.01 -0.55 8.37 8.08 2begA4 LEU 34 HA -0.00 0.10 0.66 -0.75 4.35 4.36 2begA4 LEU 34 HB2 -0.00 0.03 0.05 -0.04 1.64 1.67 2begA4 LEU 34 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 2begA4 LEU 34 HG 0.00 0.01 -0.04 -0.04 1.64 1.58 2begA4 LEU 34 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2begA4 LEU 34 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 2begA4 MET 35 H -0.01 0.26 0.17 -0.55 8.47 8.34 2begA4 MET 35 HA -0.02 0.14 0.75 -0.75 4.52 4.64 2begA4 MET 35 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.06 2begA4 MET 35 HB3 -0.02 -0.02 -0.13 -0.04 2.03 1.82 2begA4 MET 35 HG2 -0.02 0.01 0.04 -0.04 2.63 2.62 2begA4 MET 35 HG3 -0.01 0.06 -0.38 -0.04 2.56 2.19 2begA4 MET 35 HE3 -0.01 -0.00 -0.05 -0.04 2.10 1.99 2begA4 VAL 36 H -0.04 0.24 0.07 -0.55 8.24 7.97 2begA4 VAL 36 HA -0.07 0.18 0.96 -0.75 4.13 4.45 2begA4 VAL 36 HB -0.05 -0.00 0.10 -0.04 2.12 2.12 2begA4 VAL 36 HG13 -0.11 0.01 -0.12 -0.04 0.97 0.71 2begA4 VAL 36 HG23 -0.05 -0.02 -0.25 -0.04 0.95 0.60 2begA4 GLY 37 H -0.09 0.23 0.09 -0.55 8.43 8.12 2begA4 GLY 37 HA2 -0.06 0.17 0.91 -0.51 4.01 4.53 2begA4 GLY 37 HA3 -0.06 0.03 0.25 -0.51 4.01 3.72 2begA4 GLY 38 H -0.06 0.28 0.18 -0.55 8.43 8.28 2begA4 GLY 38 HA2 -0.11 0.15 0.80 -0.51 4.01 4.35 2begA4 GLY 38 HA3 -0.09 0.03 0.23 -0.51 4.01 3.67 2begA4 VAL 39 H -0.03 0.28 0.11 -0.55 8.24 8.06 2begA4 VAL 39 HA -0.01 0.11 0.65 -0.75 4.13 4.12 2begA4 VAL 39 HB -0.01 0.11 -0.12 -0.04 2.12 2.05 2begA4 VAL 39 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2begA4 VAL 39 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2begA4 VAL 40 H -0.00 0.27 0.15 -0.55 8.24 8.11 2begA4 VAL 40 HA 0.02 0.18 0.91 -0.75 4.13 4.48 2begA4 VAL 40 HB 0.01 0.01 0.05 -0.04 2.12 2.15 2begA4 VAL 40 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.85 2begA4 VAL 40 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.58 2begA4 ILE 41 H 0.01 0.22 0.00 -0.55 8.25 7.94 2begA4 ILE 41 HA 0.01 0.16 0.80 -0.75 4.18 4.38 2begA4 ILE 41 HB 0.00 0.06 -0.11 -0.04 1.89 1.80 2begA4 ILE 41 HG12 0.01 -0.02 -0.16 -0.04 1.49 1.28 2begA4 ILE 41 HG13 0.00 0.05 -0.02 -0.04 1.21 1.21 2begA4 ILE 41 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 2begA4 ILE 41 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 2begA4 ALA 42 H 0.01 0.18 -0.04 -0.55 8.40 8.00 2begA4 ALA 42 HA 0.01 0.22 0.56 -0.75 4.34 4.38 2begA4 ALA 42 HB3 0.01 0.02 0.04 -0.04 1.41 1.43