============================================================================= 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 -7.030 -5.252 -4.190 -99.200 -91.000 PHE 9 1.000 -0.136 1.463 4.216 -99.200 -91.000 TRP 14 1.040 5.015 -0.263 -2.584 -99.200 -91.000 TRP6 14 1.020 5.067 0.390 -4.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA19 SER 1 HA 0.04 0.05 0.21 -0.75 4.49 4.03 1xooA19 SER 1 HB2 0.08 -0.08 0.11 -0.04 3.95 4.02 1xooA19 SER 1 HB3 0.04 0.14 0.09 -0.04 3.93 4.15 1xooA19 LEU 2 H 0.06 0.19 0.12 -0.55 8.37 8.19 1xooA19 LEU 2 HA 0.02 0.15 0.54 -0.75 4.35 4.31 1xooA19 LEU 2 HB2 0.03 0.05 0.16 -0.04 1.64 1.83 1xooA19 LEU 2 HB3 0.06 -0.01 0.09 -0.04 1.64 1.73 1xooA19 LEU 2 HG -0.00 0.02 0.09 -0.04 1.64 1.71 1xooA19 LEU 2 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1xooA19 LEU 2 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1xooA19 PHE 3 H 0.18 0.08 -0.15 -0.55 8.34 7.90 1xooA19 PHE 3 HA -0.00 0.09 0.48 -0.75 4.62 4.44 1xooA19 PHE 3 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 1xooA19 PHE 3 HB3 -0.01 0.04 0.00 -0.04 3.06 3.05 1xooA19 PHE 3 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 1xooA19 PHE 3 HE2 -0.04 0.03 0.00 -0.04 7.38 7.33 1xooA19 PHE 3 HZ -0.04 0.04 0.01 -0.04 7.32 7.28 1xooA19 GLY 4 H 0.18 0.05 -0.27 -0.55 8.43 7.84 1xooA19 GLY 4 HA2 0.11 -0.02 0.43 -0.51 4.01 4.02 1xooA19 GLY 4 HA3 0.08 0.22 0.25 -0.51 4.01 4.05 1xooA19 ALA 5 H 0.04 0.47 -0.23 -0.55 8.40 8.13 1xooA19 ALA 5 HA 0.04 0.04 0.39 -0.75 4.34 4.05 1xooA19 ALA 5 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1xooA19 ILE 6 H -0.05 0.41 -0.16 -0.55 8.25 7.90 1xooA19 ILE 6 HA 0.02 0.06 0.61 -0.75 4.18 4.12 1xooA19 ILE 6 HB -0.38 0.03 0.29 -0.04 1.89 1.78 1xooA19 ILE 6 HG12 -0.09 -0.00 0.03 -0.04 1.49 1.38 1xooA19 ILE 6 HG13 -0.09 0.11 0.05 -0.04 1.21 1.24 1xooA19 ILE 6 HG23 -0.25 -0.01 -0.03 -0.04 0.93 0.60 1xooA19 ILE 6 HD13 -0.17 -0.03 -0.03 -0.04 0.88 0.61 1xooA19 ALA 7 H -0.21 0.56 0.17 -0.55 8.40 8.37 1xooA19 ALA 7 HA -0.16 -0.02 0.38 -0.75 4.34 3.78 1xooA19 ALA 7 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1xooA19 GLY 8 H 0.03 0.51 -0.21 -0.55 8.43 8.21 1xooA19 GLY 8 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 1xooA19 GLY 8 HA3 0.04 0.13 0.29 -0.51 4.01 3.96 1xooA19 PHE 9 H 0.14 0.46 -0.40 -0.55 8.34 7.99 1xooA19 PHE 9 HA 0.01 0.05 0.72 -0.75 4.62 4.64 1xooA19 PHE 9 HB2 -0.00 -0.03 0.16 -0.04 3.15 3.23 1xooA19 PHE 9 HB3 -0.03 0.35 0.28 -0.04 3.06 3.62 1xooA19 PHE 9 HD2 -0.01 0.03 0.03 -0.04 7.28 7.30 1xooA19 PHE 9 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 1xooA19 PHE 9 HZ 0.04 0.04 -0.10 -0.04 7.32 7.26 1xooA19 ILE 10 H -0.14 0.44 -0.05 -0.55 8.25 7.95 1xooA19 ILE 10 HA -0.61 -0.05 0.36 -0.75 4.18 3.13 1xooA19 ILE 10 HB -0.21 0.11 0.19 -0.04 1.89 1.93 1xooA19 ILE 10 HG12 -0.19 -0.05 0.03 -0.04 1.49 1.24 1xooA19 ILE 10 HG13 -0.18 0.03 -0.01 -0.04 1.21 1.00 1xooA19 ILE 10 HG23 -0.57 -0.01 -0.04 -0.04 0.93 0.27 1xooA19 ILE 10 HD13 -0.16 -0.01 -0.06 -0.04 0.88 0.61 1xooA19 GLU 11 H -0.11 0.78 -0.02 -0.55 8.60 8.70 1xooA19 GLU 11 HA 0.04 -0.02 0.19 -0.75 4.29 3.75 1xooA19 GLU 11 HB2 -0.01 0.10 0.05 -0.04 2.09 2.19 1xooA19 GLU 11 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1xooA19 GLU 11 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1xooA19 GLU 11 HG3 -0.09 0.07 0.01 -0.04 2.34 2.28 1xooA19 ASN 12 H -0.09 0.21 -0.98 -0.55 8.53 7.12 1xooA19 ASN 12 HA 0.02 0.08 0.51 -0.75 4.76 4.62 1xooA19 ASN 12 HB2 0.01 0.06 0.16 -0.04 2.88 3.06 1xooA19 ASN 12 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1xooA19 ASN 12 HD21 0.02 0.52 0.03 -0.04 7.03 7.56 1xooA19 ASN 12 HD22 0.02 -0.08 0.00 -0.04 7.74 7.64 1xooA19 GLY 13 H -0.26 0.71 0.26 -0.55 8.43 8.60 1xooA19 GLY 13 HA2 -0.03 0.05 0.25 -0.51 4.01 3.78 1xooA19 GLY 13 HA3 -0.23 0.04 0.29 -0.51 4.01 3.61 1xooA19 TRP 14 H -0.06 0.61 -0.09 -0.55 7.97 7.88 1xooA19 TRP 14 HA -0.19 0.03 0.45 -0.75 4.62 4.15 1xooA19 TRP 14 HB2 -0.21 -0.10 0.17 -0.04 3.23 3.04 1xooA19 TRP 14 HB3 -0.14 0.08 0.10 -0.04 3.23 3.23 1xooA19 TRP 14 HD1 -0.06 -0.01 -0.01 -0.04 7.22 7.10 1xooA19 TRP 14 HE1 -0.03 0.01 -0.04 -0.04 10.20 10.10 1xooA19 TRP 14 HE3 -0.06 0.08 -0.09 -0.04 7.59 7.48 1xooA19 TRP 14 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.35 1xooA19 TRP 14 HZ3 -0.03 0.02 -0.03 -0.04 7.13 7.05 1xooA19 TRP 14 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.11 1xooA19 GLU 15 H 0.00 0.33 -0.13 -0.55 8.60 8.25 1xooA19 GLU 15 HA -0.60 -0.01 0.03 -0.75 4.29 2.94 1xooA19 GLU 15 HB2 -0.13 0.14 0.08 -0.04 2.09 2.13 1xooA19 GLU 15 HB3 -0.27 -0.01 0.14 -0.04 1.99 1.82 1xooA19 GLU 15 HG2 -0.92 -0.04 -0.00 -0.04 2.34 1.34 1xooA19 GLU 15 HG3 -0.11 0.01 0.02 -0.04 2.34 2.21 1xooA19 GLY 16 H -0.07 0.31 -0.71 -0.55 8.43 7.43 1xooA19 GLY 16 HA2 -0.06 0.12 0.80 -0.51 4.01 4.36 1xooA19 GLY 16 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 1xooA19 MET 17 H -0.07 0.60 0.22 -0.55 8.47 8.66 1xooA19 MET 17 HA 0.01 0.18 0.79 -0.75 4.52 4.75 1xooA19 MET 17 HB2 0.10 0.08 0.11 -0.04 2.15 2.40 1xooA19 MET 17 HB3 0.08 -0.05 0.10 -0.04 2.03 2.13 1xooA19 MET 17 HG2 0.07 0.03 -0.19 -0.04 2.63 2.50 1xooA19 MET 17 HG3 0.07 0.12 -0.09 -0.04 2.56 2.62 1xooA19 MET 17 HE3 0.23 0.01 -0.08 -0.04 2.10 2.21 1xooA19 ILE 18 H -0.14 0.13 0.01 -0.55 8.25 7.70 1xooA19 ILE 18 HA 0.00 0.10 0.45 -0.75 4.18 3.98 1xooA19 ILE 18 HB -0.24 0.02 0.05 -0.04 1.89 1.69 1xooA19 ILE 18 HG12 -0.56 0.01 -0.03 -0.04 1.49 0.88 1xooA19 ILE 18 HG13 -0.04 0.02 -0.01 -0.04 1.21 1.14 1xooA19 ILE 18 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.73 1xooA19 ILE 18 HD13 -0.93 0.01 -0.15 -0.04 0.88 -0.23 1xooA19 ASP 19 H -0.07 0.10 -0.24 -0.55 8.40 7.65 1xooA19 ASP 19 HA -0.04 0.05 0.16 -0.75 4.63 4.05 1xooA19 ASP 19 HB2 -0.03 0.08 -0.05 -0.04 2.71 2.66 1xooA19 ASP 19 HB3 -0.03 0.01 0.11 -0.04 2.70 2.75 1xooA19 GLY 20 H -0.00 0.56 -0.73 -0.55 8.43 7.71 1xooA19 GLY 20 HA2 0.00 0.09 0.22 -0.51 4.01 3.82 1xooA19 GLY 20 HA3 0.01 0.07 0.11 -0.51 4.01 3.69