============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 -6.617 -4.761 -4.426 -99.200 -91.000 PHE 9 1.000 -1.612 1.390 5.006 -99.200 -91.000 TRP 14 1.040 4.352 -0.215 -1.119 -99.200 -91.000 TRP6 14 1.020 4.027 1.212 -3.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA18 SER 1 HA 0.03 0.04 0.21 -0.75 4.49 4.01 1xooA18 SER 1 HB2 0.08 -0.11 0.10 -0.04 3.95 3.98 1xooA18 SER 1 HB3 0.03 0.13 0.08 -0.04 3.93 4.14 1xooA18 LEU 2 H 0.05 0.17 0.11 -0.55 8.37 8.16 1xooA18 LEU 2 HA 0.02 0.17 0.55 -0.75 4.35 4.34 1xooA18 LEU 2 HB2 0.03 0.04 0.15 -0.04 1.64 1.82 1xooA18 LEU 2 HB3 0.05 0.00 0.06 -0.04 1.64 1.72 1xooA18 LEU 2 HG 0.00 0.04 0.07 -0.04 1.64 1.72 1xooA18 LEU 2 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1xooA18 LEU 2 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1xooA18 PHE 3 H 0.19 0.10 -0.13 -0.55 8.34 7.95 1xooA18 PHE 3 HA -0.01 0.06 0.46 -0.75 4.62 4.38 1xooA18 PHE 3 HB2 -0.02 0.03 0.12 -0.04 3.15 3.24 1xooA18 PHE 3 HB3 -0.02 0.07 0.01 -0.04 3.06 3.08 1xooA18 PHE 3 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.17 1xooA18 PHE 3 HE2 -0.04 0.04 0.01 -0.04 7.38 7.34 1xooA18 PHE 3 HZ -0.04 0.05 0.02 -0.04 7.32 7.30 1xooA18 GLY 4 H 0.16 0.11 -0.33 -0.55 8.43 7.82 1xooA18 GLY 4 HA2 0.07 -0.07 0.40 -0.51 4.01 3.90 1xooA18 GLY 4 HA3 0.06 0.23 0.25 -0.51 4.01 4.04 1xooA18 ALA 5 H 0.02 0.26 -0.57 -0.55 8.40 7.56 1xooA18 ALA 5 HA 0.03 0.13 0.64 -0.75 4.34 4.39 1xooA18 ALA 5 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1xooA18 ILE 6 H -0.08 0.26 -0.14 -0.55 8.25 7.74 1xooA18 ILE 6 HA 0.02 0.15 0.74 -0.75 4.18 4.33 1xooA18 ILE 6 HB -0.37 -0.04 0.31 -0.04 1.89 1.74 1xooA18 ILE 6 HG12 -0.08 0.02 0.00 -0.04 1.49 1.40 1xooA18 ILE 6 HG13 -0.07 0.08 -0.08 -0.04 1.21 1.09 1xooA18 ILE 6 HG23 -0.24 0.00 0.02 -0.04 0.93 0.67 1xooA18 ILE 6 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.64 1xooA18 ALA 7 H -0.43 0.30 0.24 -0.55 8.40 7.96 1xooA18 ALA 7 HA -0.35 0.01 0.39 -0.75 4.34 3.64 1xooA18 ALA 7 HB3 -0.31 0.02 0.10 -0.04 1.41 1.17 1xooA18 GLY 8 H -0.05 0.25 -0.13 -0.55 8.43 7.94 1xooA18 GLY 8 HA2 -0.05 0.00 0.21 -0.51 4.01 3.67 1xooA18 GLY 8 HA3 0.01 0.13 0.33 -0.51 4.01 3.97 1xooA18 PHE 9 H 0.07 0.20 -0.81 -0.55 8.34 7.25 1xooA18 PHE 9 HA -0.02 0.09 0.69 -0.75 4.62 4.62 1xooA18 PHE 9 HB2 -0.03 -0.04 0.07 -0.04 3.15 3.11 1xooA18 PHE 9 HB3 -0.07 0.25 -0.02 -0.04 3.06 3.18 1xooA18 PHE 9 HD2 -0.04 0.05 0.03 -0.04 7.28 7.28 1xooA18 PHE 9 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.27 1xooA18 PHE 9 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.24 1xooA18 ILE 10 H -0.30 0.44 0.02 -0.55 8.25 7.85 1xooA18 ILE 10 HA -0.73 -0.03 0.44 -0.75 4.18 3.11 1xooA18 ILE 10 HB -0.43 0.10 0.20 -0.04 1.89 1.73 1xooA18 ILE 10 HG12 -0.30 -0.06 0.05 -0.04 1.49 1.14 1xooA18 ILE 10 HG13 -0.47 0.04 0.03 -0.04 1.21 0.77 1xooA18 ILE 10 HG23 -1.25 -0.02 -0.02 -0.04 0.93 -0.40 1xooA18 ILE 10 HD13 -0.18 -0.01 -0.06 -0.04 0.88 0.59 1xooA18 GLU 11 H -0.38 0.81 -0.01 -0.55 8.60 8.49 1xooA18 GLU 11 HA -0.38 -0.05 0.19 -0.75 4.29 3.30 1xooA18 GLU 11 HB2 -0.14 0.08 0.03 -0.04 2.09 2.02 1xooA18 GLU 11 HB3 -0.09 -0.01 0.13 -0.04 1.99 1.98 1xooA18 GLU 11 HG2 -0.49 -0.03 -0.01 -0.04 2.34 1.77 1xooA18 GLU 11 HG3 -0.52 0.03 0.03 -0.04 2.34 1.84 1xooA18 ASN 12 H 0.19 0.52 0.46 -0.55 8.53 9.15 1xooA18 ASN 12 HA 0.08 0.13 0.77 -0.75 4.76 4.99 1xooA18 ASN 12 HB2 -0.01 0.10 0.04 -0.04 2.88 2.96 1xooA18 ASN 12 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.71 1xooA18 ASN 12 HD21 -0.05 0.43 -0.36 -0.04 7.03 7.01 1xooA18 ASN 12 HD22 0.02 0.38 -0.04 -0.04 7.74 8.05 1xooA18 GLY 13 H 0.10 0.26 0.33 -0.55 8.43 8.57 1xooA18 GLY 13 HA2 0.02 0.15 0.81 -0.51 4.01 4.48 1xooA18 GLY 13 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 1xooA18 TRP 14 H 0.36 0.45 0.37 -0.55 7.97 8.59 1xooA18 TRP 14 HA -0.10 0.12 0.46 -0.75 4.62 4.35 1xooA18 TRP 14 HB2 -0.14 0.03 0.11 -0.04 3.23 3.20 1xooA18 TRP 14 HB3 -0.25 0.12 0.28 -0.04 3.23 3.33 1xooA18 TRP 14 HD1 -0.06 0.03 -0.09 -0.04 7.22 7.05 1xooA18 TRP 14 HE1 -0.04 0.02 -0.08 -0.04 10.20 10.06 1xooA18 TRP 14 HE3 -0.10 -0.01 0.05 -0.04 7.59 7.49 1xooA18 TRP 14 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.34 1xooA18 TRP 14 HZ3 -0.04 0.07 -0.12 -0.04 7.13 7.00 1xooA18 TRP 14 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.11 1xooA18 GLU 15 H -0.43 0.11 -0.29 -0.55 8.60 7.45 1xooA18 GLU 15 HA -1.56 0.06 0.24 -0.75 4.29 2.27 1xooA18 GLU 15 HB2 -0.99 0.00 -0.01 -0.04 2.09 1.06 1xooA18 GLU 15 HB3 -0.47 0.08 -0.06 -0.04 1.99 1.51 1xooA18 GLU 15 HG2 -0.61 -0.01 0.05 -0.04 2.34 1.73 1xooA18 GLU 15 HG3 -1.67 -0.01 0.01 -0.04 2.34 0.62 1xooA18 GLY 16 H -0.24 0.35 -0.46 -0.55 8.43 7.53 1xooA18 GLY 16 HA2 -0.15 0.04 0.41 -0.51 4.01 3.79 1xooA18 GLY 16 HA3 -0.11 0.07 0.31 -0.51 4.01 3.78 1xooA18 MET 17 H -0.25 0.41 -0.56 -0.55 8.47 7.53 1xooA18 MET 17 HA -0.07 0.13 0.70 -0.75 4.52 4.52 1xooA18 MET 17 HB2 -0.04 0.10 0.06 -0.04 2.15 2.22 1xooA18 MET 17 HB3 -0.02 -0.04 0.14 -0.04 2.03 2.08 1xooA18 MET 17 HG2 -0.03 0.07 -0.11 -0.04 2.63 2.52 1xooA18 MET 17 HG3 -0.05 -0.00 -0.32 -0.04 2.56 2.15 1xooA18 MET 17 HE3 0.02 0.01 -0.05 -0.04 2.10 2.03 1xooA18 ILE 18 H -0.24 0.35 0.05 -0.55 8.25 7.86 1xooA18 ILE 18 HA -0.10 0.12 0.49 -0.75 4.18 3.93 1xooA18 ILE 18 HB -0.25 0.10 0.18 -0.04 1.89 1.88 1xooA18 ILE 18 HG12 -0.63 0.07 0.04 -0.04 1.49 0.93 1xooA18 ILE 18 HG13 -0.69 -0.04 0.05 -0.04 1.21 0.48 1xooA18 ILE 18 HG23 -0.10 -0.04 -0.02 -0.04 0.93 0.74 1xooA18 ILE 18 HD13 -0.09 0.00 -0.06 -0.04 0.88 0.69 1xooA18 ASP 19 H -0.10 0.12 -0.22 -0.55 8.40 7.65 1xooA18 ASP 19 HA -0.06 0.02 0.20 -0.75 4.63 4.03 1xooA18 ASP 19 HB2 -0.03 0.13 -0.34 -0.04 2.71 2.42 1xooA18 ASP 19 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 1xooA18 GLY 20 H -0.06 0.12 -0.68 -0.55 8.43 7.27 1xooA18 GLY 20 HA2 -0.02 0.18 0.54 -0.51 4.01 4.20 1xooA18 GLY 20 HA3 -0.02 0.07 0.13 -0.51 4.01 3.68