============================================================================= 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 -7.462 -0.204 -3.891 -99.200 -91.000 PHE 4 1.000 -5.181 -9.314 -2.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2begA2 LEU 17 H 0.04 0.11 0.12 -0.55 8.37 8.09 2begA2 LEU 17 HA 0.03 -0.04 0.16 -0.75 4.35 3.75 2begA2 LEU 17 HB2 0.08 -0.02 -0.08 -0.04 1.64 1.59 2begA2 LEU 17 HB3 0.08 -0.04 0.01 -0.04 1.64 1.64 2begA2 LEU 17 HG 0.04 -0.00 0.02 -0.04 1.64 1.65 2begA2 LEU 17 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 2begA2 LEU 17 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 2begA2 VAL 18 H 0.03 0.23 0.04 -0.55 8.24 8.00 2begA2 VAL 18 HA 0.13 0.11 0.68 -0.75 4.13 4.30 2begA2 VAL 18 HB 0.05 -0.02 0.02 -0.04 2.12 2.12 2begA2 VAL 18 HG13 0.27 -0.01 -0.13 -0.04 0.97 1.05 2begA2 VAL 18 HG23 0.09 0.01 -0.18 -0.04 0.95 0.83 2begA2 PHE 19 H 0.20 0.24 0.03 -0.55 8.34 8.26 2begA2 PHE 19 HA 0.10 0.19 0.94 -0.75 4.62 5.10 2begA2 PHE 19 HB2 0.02 -0.05 -0.06 -0.04 3.15 3.01 2begA2 PHE 19 HB3 -0.01 0.01 0.05 -0.04 3.06 3.08 2begA2 PHE 19 HD2 0.03 -0.02 -0.15 -0.04 7.28 7.09 2begA2 PHE 19 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 2begA2 PHE 19 HZ 0.01 0.00 0.00 -0.04 7.32 7.30 2begA2 PHE 20 H 0.30 0.23 0.07 -0.55 8.34 8.40 2begA2 PHE 20 HA 0.09 0.17 0.91 -0.75 4.62 5.03 2begA2 PHE 20 HB2 0.02 0.02 0.12 -0.04 3.15 3.26 2begA2 PHE 20 HB3 0.03 -0.01 -0.02 -0.04 3.06 3.02 2begA2 PHE 20 HD2 0.02 -0.06 -0.17 -0.04 7.28 7.04 2begA2 PHE 20 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 2begA2 PHE 20 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 2begA2 ALA 21 H 0.04 0.22 -0.00 -0.55 8.40 8.11 2begA2 ALA 21 HA 0.13 0.22 0.89 -0.75 4.34 4.83 2begA2 ALA 21 HB3 0.07 0.01 -0.00 -0.04 1.41 1.45 2begA2 GLU 22 H 0.12 0.19 -0.08 -0.55 8.60 8.29 2begA2 GLU 22 HA 0.05 0.13 0.71 -0.75 4.29 4.43 2begA2 GLU 22 HB2 0.09 0.03 0.06 -0.04 2.09 2.22 2begA2 GLU 22 HB3 0.07 -0.00 -0.01 -0.04 1.99 2.00 2begA2 GLU 22 HG2 0.14 0.04 -0.04 -0.04 2.34 2.44 2begA2 GLU 22 HG3 0.17 -0.12 -0.17 -0.04 2.34 2.18 2begA2 ASP 23 H 0.03 0.19 0.03 -0.55 8.40 8.09 2begA2 ASP 23 HA 0.03 0.23 0.91 -0.75 4.63 5.05 2begA2 ASP 23 HB2 0.02 0.04 -0.15 -0.04 2.71 2.58 2begA2 ASP 23 HB3 0.01 -0.02 0.16 -0.04 2.70 2.81 2begA2 VAL 24 H 0.02 0.19 -0.08 -0.55 8.24 7.83 2begA2 VAL 24 HA 0.02 0.06 0.53 -0.75 4.13 3.98 2begA2 VAL 24 HB 0.02 0.02 0.12 -0.04 2.12 2.24 2begA2 VAL 24 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2begA2 VAL 24 HG23 0.02 0.01 -0.05 -0.04 0.95 0.90 2begA2 GLY 25 H 0.01 0.20 0.11 -0.55 8.43 8.20 2begA2 GLY 25 HA2 0.01 0.20 0.78 -0.51 4.01 4.49 2begA2 GLY 25 HA3 0.01 0.03 0.21 -0.51 4.01 3.75 2begA2 SER 26 H 0.01 0.22 -0.07 -0.55 8.46 8.07 2begA2 SER 26 HA 0.01 0.06 0.59 -0.75 4.49 4.38 2begA2 SER 26 HB2 0.01 -0.03 0.07 -0.04 3.95 3.95 2begA2 SER 26 HB3 0.01 0.05 0.20 -0.04 3.93 4.15 2begA2 ASN 27 H 0.00 0.23 0.16 -0.55 8.53 8.38 2begA2 ASN 27 HA 0.00 -0.03 0.41 -0.75 4.76 4.39 2begA2 ASN 27 HB2 0.00 -0.07 -0.32 -0.04 2.88 2.45 2begA2 ASN 27 HB3 0.00 0.09 0.43 -0.04 2.79 3.27 2begA2 ASN 27 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 2begA2 ASN 27 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2begA2 LYS 28 H 0.00 0.10 0.13 -0.55 8.42 8.11 2begA2 LYS 28 HA 0.00 0.25 0.83 -0.75 4.32 4.66 2begA2 LYS 28 HB2 0.00 -0.04 0.06 -0.04 1.87 1.86 2begA2 LYS 28 HB3 0.00 0.02 -0.12 -0.04 1.79 1.65 2begA2 LYS 28 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.28 2begA2 LYS 28 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.32 2begA2 LYS 28 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2begA2 LYS 28 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 2begA2 LYS 28 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 2begA2 LYS 28 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2begA2 GLY 29 H 0.00 0.09 0.05 -0.55 8.43 8.02 2begA2 GLY 29 HA2 0.00 0.08 0.38 -0.51 4.01 3.96 2begA2 GLY 29 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 2begA2 ALA 30 H 0.00 0.21 0.15 -0.55 8.40 8.22 2begA2 ALA 30 HA 0.00 0.17 0.60 -0.75 4.34 4.36 2begA2 ALA 30 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2begA2 ILE 31 H 0.00 0.12 0.15 -0.55 8.25 7.97 2begA2 ILE 31 HA 0.00 0.10 0.55 -0.75 4.18 4.08 2begA2 ILE 31 HB 0.00 -0.00 0.12 -0.04 1.89 1.97 2begA2 ILE 31 HG12 -0.00 0.04 0.01 -0.04 1.49 1.49 2begA2 ILE 31 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 2begA2 ILE 31 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 2begA2 ILE 31 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 2begA2 ILE 32 H -0.00 0.22 0.11 -0.55 8.25 8.03 2begA2 ILE 32 HA 0.00 0.13 0.77 -0.75 4.18 4.33 2begA2 ILE 32 HB 0.00 0.07 -0.18 -0.04 1.89 1.74 2begA2 ILE 32 HG12 -0.00 -0.04 -0.16 -0.04 1.49 1.25 2begA2 ILE 32 HG13 0.00 0.02 -0.17 -0.04 1.21 1.03 2begA2 ILE 32 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.96 2begA2 ILE 32 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 2begA2 GLY 33 H -0.00 0.22 0.04 -0.55 8.43 8.14 2begA2 GLY 33 HA2 -0.00 0.16 0.85 -0.51 4.01 4.50 2begA2 GLY 33 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 2begA2 LEU 34 H -0.01 0.24 0.11 -0.55 8.37 8.16 2begA2 LEU 34 HA -0.01 0.15 0.85 -0.75 4.35 4.58 2begA2 LEU 34 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 2begA2 LEU 34 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.61 2begA2 LEU 34 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2begA2 LEU 34 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2begA2 LEU 34 HD23 -0.00 0.03 -0.22 -0.04 0.89 0.65 2begA2 MET 35 H -0.02 0.25 0.02 -0.55 8.47 8.18 2begA2 MET 35 HA -0.02 0.18 0.84 -0.75 4.52 4.76 2begA2 MET 35 HB2 -0.01 -0.01 -0.17 -0.04 2.15 1.92 2begA2 MET 35 HB3 -0.02 -0.01 0.13 -0.04 2.03 2.09 2begA2 MET 35 HG2 -0.02 0.02 0.00 -0.04 2.63 2.60 2begA2 MET 35 HG3 -0.01 0.02 -0.08 -0.04 2.56 2.44 2begA2 MET 35 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2begA2 VAL 36 H -0.04 0.21 -0.05 -0.55 8.24 7.81 2begA2 VAL 36 HA -0.08 0.18 0.83 -0.75 4.13 4.30 2begA2 VAL 36 HB -0.06 0.00 0.17 -0.04 2.12 2.19 2begA2 VAL 36 HG13 -0.13 0.02 -0.07 -0.04 0.97 0.76 2begA2 VAL 36 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 2begA2 GLY 37 H -0.07 0.27 0.02 -0.55 8.43 8.09 2begA2 GLY 37 HA2 -0.05 0.09 0.59 -0.51 4.01 4.12 2begA2 GLY 37 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 2begA2 GLY 38 H -0.05 0.27 0.18 -0.55 8.43 8.28 2begA2 GLY 38 HA2 -0.07 0.08 0.57 -0.51 4.01 4.08 2begA2 GLY 38 HA3 -0.08 0.05 0.22 -0.51 4.01 3.69 2begA2 VAL 39 H -0.02 0.26 0.10 -0.55 8.24 8.03 2begA2 VAL 39 HA -0.01 0.16 0.86 -0.75 4.13 4.38 2begA2 VAL 39 HB -0.01 0.04 0.00 -0.04 2.12 2.11 2begA2 VAL 39 HG13 -0.02 0.08 -0.32 -0.04 0.97 0.67 2begA2 VAL 39 HG23 -0.00 -0.00 -0.00 -0.04 0.95 0.90 2begA2 VAL 40 H -0.01 0.26 0.11 -0.55 8.24 8.05 2begA2 VAL 40 HA 0.01 0.18 0.96 -0.75 4.13 4.52 2begA2 VAL 40 HB -0.00 0.01 0.08 -0.04 2.12 2.17 2begA2 VAL 40 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2begA2 VAL 40 HG23 0.00 0.02 -0.29 -0.04 0.95 0.64 2begA2 ILE 41 H 0.01 0.25 0.02 -0.55 8.25 7.98 2begA2 ILE 41 HA 0.00 0.13 0.73 -0.75 4.18 4.29 2begA2 ILE 41 HB 0.00 0.01 -0.29 -0.04 1.89 1.57 2begA2 ILE 41 HG12 0.00 0.04 0.08 -0.04 1.49 1.57 2begA2 ILE 41 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.14 2begA2 ILE 41 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 2begA2 ILE 41 HD13 0.00 -0.00 -0.20 -0.04 0.88 0.63 2begA2 ALA 42 H 0.00 0.23 -0.01 -0.55 8.40 8.07 2begA2 ALA 42 HA 0.01 0.27 0.74 -0.75 4.34 4.60 2begA2 ALA 42 HB3 0.01 0.02 0.01 -0.04 1.41 1.41