============================================================================= 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 -6.773 -5.431 -3.968 -99.200 -91.000 PHE 9 1.000 0.015 1.149 4.010 -99.200 -91.000 TRP 14 1.040 5.051 -0.271 -2.633 -99.200 -91.000 TRP6 14 1.020 4.916 -0.083 -5.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA1 SER 1 HA 0.04 0.05 0.21 -0.75 4.49 4.04 1xooA1 SER 1 HB2 0.08 -0.08 0.12 -0.04 3.95 4.03 1xooA1 SER 1 HB3 0.04 0.14 0.09 -0.04 3.93 4.16 1xooA1 LEU 2 H 0.05 0.19 0.12 -0.55 8.37 8.19 1xooA1 LEU 2 HA 0.02 0.14 0.55 -0.75 4.35 4.31 1xooA1 LEU 2 HB2 0.03 0.05 0.16 -0.04 1.64 1.84 1xooA1 LEU 2 HB3 0.06 -0.01 0.09 -0.04 1.64 1.74 1xooA1 LEU 2 HG -0.00 0.02 0.09 -0.04 1.64 1.70 1xooA1 LEU 2 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1xooA1 LEU 2 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 1xooA1 PHE 3 H 0.18 0.08 -0.15 -0.55 8.34 7.90 1xooA1 PHE 3 HA -0.01 0.10 0.48 -0.75 4.62 4.43 1xooA1 PHE 3 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 1xooA1 PHE 3 HB3 -0.01 0.05 0.00 -0.04 3.06 3.06 1xooA1 PHE 3 HD2 -0.02 0.00 -0.07 -0.04 7.28 7.15 1xooA1 PHE 3 HE2 -0.04 0.03 0.00 -0.04 7.38 7.33 1xooA1 PHE 3 HZ -0.05 0.04 0.01 -0.04 7.32 7.28 1xooA1 GLY 4 H 0.17 0.04 -0.28 -0.55 8.43 7.82 1xooA1 GLY 4 HA2 0.09 -0.03 0.44 -0.51 4.01 4.00 1xooA1 GLY 4 HA3 0.07 0.23 0.25 -0.51 4.01 4.05 1xooA1 ALA 5 H 0.03 0.46 -0.22 -0.55 8.40 8.13 1xooA1 ALA 5 HA 0.03 0.04 0.37 -0.75 4.34 4.02 1xooA1 ALA 5 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1xooA1 ILE 6 H -0.07 0.39 -0.20 -0.55 8.25 7.82 1xooA1 ILE 6 HA 0.03 0.07 0.62 -0.75 4.18 4.15 1xooA1 ILE 6 HB -0.42 0.03 0.28 -0.04 1.89 1.73 1xooA1 ILE 6 HG12 -0.09 -0.00 0.02 -0.04 1.49 1.38 1xooA1 ILE 6 HG13 -0.10 0.12 0.04 -0.04 1.21 1.23 1xooA1 ILE 6 HG23 -0.27 -0.01 -0.03 -0.04 0.93 0.59 1xooA1 ILE 6 HD13 -0.19 -0.03 -0.03 -0.04 0.88 0.59 1xooA1 ALA 7 H -0.25 0.56 0.18 -0.55 8.40 8.35 1xooA1 ALA 7 HA -0.20 -0.02 0.37 -0.75 4.34 3.74 1xooA1 ALA 7 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 1xooA1 GLY 8 H 0.01 0.52 -0.20 -0.55 8.43 8.21 1xooA1 GLY 8 HA2 0.01 -0.03 0.26 -0.51 4.01 3.73 1xooA1 GLY 8 HA3 0.04 0.14 0.28 -0.51 4.01 3.96 1xooA1 PHE 9 H 0.12 0.51 -0.40 -0.55 8.34 8.02 1xooA1 PHE 9 HA 0.00 0.05 0.72 -0.75 4.62 4.64 1xooA1 PHE 9 HB2 -0.01 -0.05 0.14 -0.04 3.15 3.19 1xooA1 PHE 9 HB3 -0.04 0.37 0.26 -0.04 3.06 3.61 1xooA1 PHE 9 HD2 -0.02 0.04 0.04 -0.04 7.28 7.29 1xooA1 PHE 9 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1xooA1 PHE 9 HZ 0.03 0.03 -0.10 -0.04 7.32 7.24 1xooA1 ILE 10 H -0.28 0.39 -0.04 -0.55 8.25 7.76 1xooA1 ILE 10 HA -0.70 -0.04 0.36 -0.75 4.18 3.05 1xooA1 ILE 10 HB -0.33 0.10 0.19 -0.04 1.89 1.81 1xooA1 ILE 10 HG12 -0.42 -0.03 0.01 -0.04 1.49 1.02 1xooA1 ILE 10 HG13 -0.64 0.01 -0.03 -0.04 1.21 0.52 1xooA1 ILE 10 HG23 -0.68 -0.01 -0.06 -0.04 0.93 0.15 1xooA1 ILE 10 HD13 -0.28 -0.00 -0.06 -0.04 0.88 0.50 1xooA1 GLU 11 H -0.12 0.76 -0.03 -0.55 8.60 8.67 1xooA1 GLU 11 HA 0.05 -0.01 0.17 -0.75 4.29 3.75 1xooA1 GLU 11 HB2 -0.01 0.11 0.04 -0.04 2.09 2.20 1xooA1 GLU 11 HB3 0.02 -0.02 0.10 -0.04 1.99 2.04 1xooA1 GLU 11 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.26 1xooA1 GLU 11 HG3 -0.07 0.07 -0.02 -0.04 2.34 2.28 1xooA1 ASN 12 H -0.06 0.18 -1.00 -0.55 8.53 7.10 1xooA1 ASN 12 HA 0.03 0.09 0.51 -0.75 4.76 4.63 1xooA1 ASN 12 HB2 0.03 0.06 0.14 -0.04 2.88 3.07 1xooA1 ASN 12 HB3 0.03 -0.05 0.00 -0.04 2.79 2.74 1xooA1 ASN 12 HD21 0.03 0.53 0.12 -0.04 7.03 7.67 1xooA1 ASN 12 HD22 0.03 -0.08 0.02 -0.04 7.74 7.67 1xooA1 GLY 13 H -0.12 0.72 0.26 -0.55 8.43 8.75 1xooA1 GLY 13 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 1xooA1 GLY 13 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 1xooA1 TRP 14 H -0.00 0.62 -0.13 -0.55 7.97 7.91 1xooA1 TRP 14 HA -0.21 0.04 0.36 -0.75 4.62 4.05 1xooA1 TRP 14 HB2 -0.23 -0.09 0.14 -0.04 3.23 3.02 1xooA1 TRP 14 HB3 -0.13 0.05 0.04 -0.04 3.23 3.16 1xooA1 TRP 14 HD1 -0.08 0.00 -0.02 -0.04 7.22 7.08 1xooA1 TRP 14 HE1 -0.03 0.03 -0.03 -0.04 10.20 10.12 1xooA1 TRP 14 HE3 -0.06 0.06 -0.10 -0.04 7.59 7.44 1xooA1 TRP 14 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.36 1xooA1 TRP 14 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.03 1xooA1 TRP 14 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.10 1xooA1 GLU 15 H 0.03 0.33 -0.16 -0.55 8.60 8.25 1xooA1 GLU 15 HA -0.43 0.04 0.10 -0.75 4.29 3.24 1xooA1 GLU 15 HB2 -0.09 0.10 0.08 -0.04 2.09 2.15 1xooA1 GLU 15 HB3 -0.18 -0.00 0.09 -0.04 1.99 1.85 1xooA1 GLU 15 HG2 -0.49 -0.03 -0.02 -0.04 2.34 1.76 1xooA1 GLU 15 HG3 -0.09 0.04 0.01 -0.04 2.34 2.26 1xooA1 GLY 16 H -0.02 0.26 -0.43 -0.55 8.43 7.70 1xooA1 GLY 16 HA2 -0.03 0.08 0.62 -0.51 4.01 4.17 1xooA1 GLY 16 HA3 0.01 0.04 0.29 -0.51 4.01 3.83 1xooA1 MET 17 H -0.01 0.53 -0.27 -0.55 8.47 8.18 1xooA1 MET 17 HA 0.04 0.12 0.68 -0.75 4.52 4.61 1xooA1 MET 17 HB2 0.15 0.10 0.06 -0.04 2.15 2.42 1xooA1 MET 17 HB3 0.13 -0.06 0.10 -0.04 2.03 2.16 1xooA1 MET 17 HG2 0.10 0.03 -0.25 -0.04 2.63 2.47 1xooA1 MET 17 HG3 0.21 -0.04 -0.07 -0.04 2.56 2.61 1xooA1 MET 17 HE3 0.09 -0.02 -0.01 -0.04 2.10 2.12 1xooA1 ILE 18 H -0.09 0.20 -0.09 -0.55 8.25 7.73 1xooA1 ILE 18 HA -0.03 0.06 0.39 -0.75 4.18 3.85 1xooA1 ILE 18 HB -0.17 0.04 0.12 -0.04 1.89 1.84 1xooA1 ILE 18 HG12 -0.58 0.10 -0.04 -0.04 1.49 0.93 1xooA1 ILE 18 HG13 -0.49 0.03 0.05 -0.04 1.21 0.76 1xooA1 ILE 18 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1xooA1 ILE 18 HD13 -1.11 -0.01 -0.03 -0.04 0.88 -0.32 1xooA1 ASP 19 H -0.03 0.13 -0.20 -0.55 8.40 7.74 1xooA1 ASP 19 HA -0.01 0.05 0.24 -0.75 4.63 4.16 1xooA1 ASP 19 HB2 -0.00 0.05 -0.03 -0.04 2.71 2.69 1xooA1 ASP 19 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 1xooA1 GLY 20 H 0.04 0.50 -1.01 -0.55 8.43 7.41 1xooA1 GLY 20 HA2 0.04 0.07 0.22 -0.51 4.01 3.83 1xooA1 GLY 20 HA3 0.06 0.10 0.12 -0.51 4.01 3.79