============================================================================= 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 -7.302 -4.938 -4.412 -99.200 -91.000 PHE 9 1.000 0.018 1.429 4.076 -99.200 -91.000 TRP 14 1.040 4.814 -0.719 -2.510 -99.200 -91.000 TRP6 14 1.020 4.724 -0.532 -4.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA7 SER 1 HA 0.04 0.05 0.21 -0.75 4.49 4.03 1xooA7 SER 1 HB2 0.08 -0.09 0.11 -0.04 3.95 4.01 1xooA7 SER 1 HB3 0.04 0.14 0.09 -0.04 3.93 4.15 1xooA7 LEU 2 H 0.05 0.19 0.12 -0.55 8.37 8.19 1xooA7 LEU 2 HA 0.02 0.14 0.55 -0.75 4.35 4.31 1xooA7 LEU 2 HB2 0.03 0.04 0.16 -0.04 1.64 1.83 1xooA7 LEU 2 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 1xooA7 LEU 2 HG -0.00 0.03 0.09 -0.04 1.64 1.71 1xooA7 LEU 2 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1xooA7 LEU 2 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1xooA7 PHE 3 H 0.18 0.08 -0.15 -0.55 8.34 7.90 1xooA7 PHE 3 HA -0.01 0.08 0.46 -0.75 4.62 4.40 1xooA7 PHE 3 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 1xooA7 PHE 3 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.05 1xooA7 PHE 3 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 1xooA7 PHE 3 HE2 -0.04 0.03 0.00 -0.04 7.38 7.33 1xooA7 PHE 3 HZ -0.05 0.04 0.01 -0.04 7.32 7.27 1xooA7 GLY 4 H 0.18 0.05 -0.28 -0.55 8.43 7.83 1xooA7 GLY 4 HA2 0.11 -0.02 0.43 -0.51 4.01 4.02 1xooA7 GLY 4 HA3 0.08 0.23 0.25 -0.51 4.01 4.06 1xooA7 ALA 5 H 0.04 0.46 -0.22 -0.55 8.40 8.14 1xooA7 ALA 5 HA 0.04 0.04 0.37 -0.75 4.34 4.04 1xooA7 ALA 5 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1xooA7 ILE 6 H -0.05 0.41 -0.18 -0.55 8.25 7.88 1xooA7 ILE 6 HA 0.01 0.07 0.62 -0.75 4.18 4.13 1xooA7 ILE 6 HB -0.36 0.02 0.28 -0.04 1.89 1.80 1xooA7 ILE 6 HG12 -0.09 -0.00 0.02 -0.04 1.49 1.37 1xooA7 ILE 6 HG13 -0.09 0.10 0.03 -0.04 1.21 1.21 1xooA7 ILE 6 HG23 -0.27 -0.01 -0.01 -0.04 0.93 0.60 1xooA7 ILE 6 HD13 -0.17 -0.03 -0.05 -0.04 0.88 0.59 1xooA7 ALA 7 H -0.20 0.51 0.18 -0.55 8.40 8.34 1xooA7 ALA 7 HA -0.17 -0.02 0.35 -0.75 4.34 3.75 1xooA7 ALA 7 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 1xooA7 GLY 8 H 0.04 0.48 -0.23 -0.55 8.43 8.17 1xooA7 GLY 8 HA2 0.03 -0.02 0.34 -0.51 4.01 3.84 1xooA7 GLY 8 HA3 0.05 0.13 0.29 -0.51 4.01 3.98 1xooA7 PHE 9 H 0.15 0.45 -0.37 -0.55 8.34 8.01 1xooA7 PHE 9 HA 0.01 0.05 0.73 -0.75 4.62 4.66 1xooA7 PHE 9 HB2 -0.00 -0.03 0.15 -0.04 3.15 3.22 1xooA7 PHE 9 HB3 -0.02 0.35 0.26 -0.04 3.06 3.60 1xooA7 PHE 9 HD2 -0.01 0.03 0.03 -0.04 7.28 7.30 1xooA7 PHE 9 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 1xooA7 PHE 9 HZ 0.04 0.06 -0.11 -0.04 7.32 7.26 1xooA7 ILE 10 H -0.14 0.41 -0.06 -0.55 8.25 7.91 1xooA7 ILE 10 HA -0.65 -0.03 0.28 -0.75 4.18 3.03 1xooA7 ILE 10 HB -0.22 0.08 0.16 -0.04 1.89 1.87 1xooA7 ILE 10 HG12 -0.26 -0.03 0.00 -0.04 1.49 1.16 1xooA7 ILE 10 HG13 -0.16 0.04 -0.03 -0.04 1.21 1.02 1xooA7 ILE 10 HG23 -0.59 -0.00 -0.06 -0.04 0.93 0.24 1xooA7 ILE 10 HD13 -0.24 -0.01 -0.07 -0.04 0.88 0.52 1xooA7 GLU 11 H -0.08 0.77 -0.02 -0.55 8.60 8.73 1xooA7 GLU 11 HA 0.10 -0.01 0.17 -0.75 4.29 3.80 1xooA7 GLU 11 HB2 0.01 0.08 0.05 -0.04 2.09 2.19 1xooA7 GLU 11 HB3 0.03 -0.02 0.14 -0.04 1.99 2.10 1xooA7 GLU 11 HG2 -0.04 0.11 0.04 -0.04 2.34 2.41 1xooA7 GLU 11 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1xooA7 ASN 12 H -0.09 0.19 -1.03 -0.55 8.53 7.05 1xooA7 ASN 12 HA 0.00 0.08 0.47 -0.75 4.76 4.56 1xooA7 ASN 12 HB2 0.00 0.08 0.13 -0.04 2.88 3.05 1xooA7 ASN 12 HB3 0.01 -0.05 0.00 -0.04 2.79 2.71 1xooA7 ASN 12 HD21 0.02 0.53 0.17 -0.04 7.03 7.71 1xooA7 ASN 12 HD22 0.02 -0.08 0.03 -0.04 7.74 7.67 1xooA7 GLY 13 H -0.27 0.74 0.25 -0.55 8.43 8.60 1xooA7 GLY 13 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1xooA7 GLY 13 HA3 -0.27 0.06 0.28 -0.51 4.01 3.58 1xooA7 TRP 14 H -0.08 0.64 -0.06 -0.55 7.97 7.93 1xooA7 TRP 14 HA -0.19 0.05 0.36 -0.75 4.62 4.09 1xooA7 TRP 14 HB2 -0.22 -0.11 0.14 -0.04 3.23 3.00 1xooA7 TRP 14 HB3 -0.14 0.04 0.06 -0.04 3.23 3.15 1xooA7 TRP 14 HD1 -0.06 0.01 -0.02 -0.04 7.22 7.11 1xooA7 TRP 14 HE1 -0.02 0.02 -0.05 -0.04 10.20 10.11 1xooA7 TRP 14 HE3 -0.06 0.04 -0.11 -0.04 7.59 7.42 1xooA7 TRP 14 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 1xooA7 TRP 14 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.03 1xooA7 TRP 14 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 1xooA7 GLU 15 H -0.01 0.30 -0.15 -0.55 8.60 8.19 1xooA7 GLU 15 HA -0.50 0.05 0.09 -0.75 4.29 3.17 1xooA7 GLU 15 HB2 -0.12 0.10 0.09 -0.04 2.09 2.12 1xooA7 GLU 15 HB3 -0.22 -0.01 0.07 -0.04 1.99 1.79 1xooA7 GLU 15 HG2 -0.56 -0.03 -0.01 -0.04 2.34 1.70 1xooA7 GLU 15 HG3 -0.11 0.03 0.01 -0.04 2.34 2.23 1xooA7 GLY 16 H -0.05 0.21 -0.35 -0.55 8.43 7.70 1xooA7 GLY 16 HA2 -0.04 0.05 0.48 -0.51 4.01 3.98 1xooA7 GLY 16 HA3 -0.01 0.04 0.29 -0.51 4.01 3.83 1xooA7 MET 17 H -0.03 0.47 -0.49 -0.55 8.47 7.87 1xooA7 MET 17 HA 0.03 0.10 0.68 -0.75 4.52 4.57 1xooA7 MET 17 HB2 0.13 0.09 0.06 -0.04 2.15 2.38 1xooA7 MET 17 HB3 0.10 -0.06 0.15 -0.04 2.03 2.18 1xooA7 MET 17 HG2 0.08 0.06 -0.10 -0.04 2.63 2.64 1xooA7 MET 17 HG3 0.10 0.12 -0.31 -0.04 2.56 2.44 1xooA7 MET 17 HE3 0.10 -0.01 0.01 -0.04 2.10 2.15 1xooA7 ILE 18 H -0.10 0.30 0.01 -0.55 8.25 7.92 1xooA7 ILE 18 HA -0.04 0.10 0.49 -0.75 4.18 3.98 1xooA7 ILE 18 HB -0.17 0.05 0.16 -0.04 1.89 1.88 1xooA7 ILE 18 HG12 -0.42 0.11 0.06 -0.04 1.49 1.21 1xooA7 ILE 18 HG13 -0.50 -0.02 0.07 -0.04 1.21 0.72 1xooA7 ILE 18 HG23 -0.14 -0.05 -0.02 -0.04 0.93 0.68 1xooA7 ILE 18 HD13 -1.02 -0.02 -0.07 -0.04 0.88 -0.26 1xooA7 ASP 19 H -0.04 0.12 -0.25 -0.55 8.40 7.68 1xooA7 ASP 19 HA -0.02 0.01 0.19 -0.75 4.63 4.06 1xooA7 ASP 19 HB2 0.01 0.15 -0.34 -0.04 2.71 2.49 1xooA7 ASP 19 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1xooA7 GLY 20 H -0.03 0.12 -0.67 -0.55 8.43 7.31 1xooA7 GLY 20 HA2 -0.01 0.11 0.51 -0.51 4.01 4.11 1xooA7 GLY 20 HA3 -0.00 0.09 0.08 -0.51 4.01 3.67