============================================================================= 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 -6.950 -5.465 -4.132 -99.200 -91.000 PHE 9 1.000 -1.031 0.886 4.861 -99.200 -91.000 TRP 14 1.040 4.473 -0.435 -1.520 -99.200 -91.000 TRP6 14 1.020 4.224 0.987 -3.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xooA17 SER 1 HA 0.03 0.04 0.22 -0.75 4.49 4.03 1xooA17 SER 1 HB2 0.07 -0.07 0.12 -0.04 3.95 4.02 1xooA17 SER 1 HB3 0.03 0.14 0.09 -0.04 3.93 4.15 1xooA17 LEU 2 H 0.05 0.19 0.12 -0.55 8.37 8.19 1xooA17 LEU 2 HA 0.02 0.14 0.53 -0.75 4.35 4.29 1xooA17 LEU 2 HB2 0.03 0.05 0.16 -0.04 1.64 1.83 1xooA17 LEU 2 HB3 0.05 -0.00 0.08 -0.04 1.64 1.73 1xooA17 LEU 2 HG -0.01 0.02 0.09 -0.04 1.64 1.70 1xooA17 LEU 2 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1xooA17 LEU 2 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1xooA17 PHE 3 H 0.18 0.08 -0.16 -0.55 8.34 7.89 1xooA17 PHE 3 HA -0.01 0.09 0.49 -0.75 4.62 4.43 1xooA17 PHE 3 HB2 -0.01 0.01 0.11 -0.04 3.15 3.21 1xooA17 PHE 3 HB3 -0.02 0.05 0.00 -0.04 3.06 3.05 1xooA17 PHE 3 HD2 -0.03 0.00 -0.09 -0.04 7.28 7.13 1xooA17 PHE 3 HE2 -0.04 0.03 0.00 -0.04 7.38 7.33 1xooA17 PHE 3 HZ -0.04 0.03 0.01 -0.04 7.32 7.28 1xooA17 GLY 4 H 0.18 0.04 -0.27 -0.55 8.43 7.83 1xooA17 GLY 4 HA2 0.10 -0.01 0.44 -0.51 4.01 4.03 1xooA17 GLY 4 HA3 0.07 0.21 0.26 -0.51 4.01 4.04 1xooA17 ALA 5 H 0.04 0.48 -0.20 -0.55 8.40 8.16 1xooA17 ALA 5 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1xooA17 ALA 5 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1xooA17 ILE 6 H -0.05 0.42 -0.17 -0.55 8.25 7.90 1xooA17 ILE 6 HA 0.03 0.06 0.62 -0.75 4.18 4.14 1xooA17 ILE 6 HB -0.36 0.04 0.28 -0.04 1.89 1.81 1xooA17 ILE 6 HG12 -0.09 -0.01 0.03 -0.04 1.49 1.38 1xooA17 ILE 6 HG13 -0.09 0.11 0.05 -0.04 1.21 1.23 1xooA17 ILE 6 HG23 -0.24 -0.01 -0.02 -0.04 0.93 0.62 1xooA17 ILE 6 HD13 -0.17 -0.03 -0.03 -0.04 0.88 0.60 1xooA17 ALA 7 H -0.20 0.56 0.17 -0.55 8.40 8.38 1xooA17 ALA 7 HA -0.22 -0.04 0.37 -0.75 4.34 3.70 1xooA17 ALA 7 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1xooA17 GLY 8 H 0.01 0.58 -0.28 -0.55 8.43 8.19 1xooA17 GLY 8 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 1xooA17 GLY 8 HA3 0.03 0.11 0.28 -0.51 4.01 3.92 1xooA17 PHE 9 H 0.14 0.50 -0.26 -0.55 8.34 8.16 1xooA17 PHE 9 HA 0.01 0.06 0.61 -0.75 4.62 4.54 1xooA17 PHE 9 HB2 -0.01 -0.06 0.13 -0.04 3.15 3.17 1xooA17 PHE 9 HB3 -0.03 0.35 0.27 -0.04 3.06 3.60 1xooA17 PHE 9 HD2 -0.01 0.05 0.02 -0.04 7.28 7.29 1xooA17 PHE 9 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 1xooA17 PHE 9 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.24 1xooA17 ILE 10 H -0.20 0.33 -0.20 -0.55 8.25 7.64 1xooA17 ILE 10 HA -0.59 -0.02 0.49 -0.75 4.18 3.31 1xooA17 ILE 10 HB -0.32 0.09 0.15 -0.04 1.89 1.77 1xooA17 ILE 10 HG12 -0.27 -0.06 0.04 -0.04 1.49 1.16 1xooA17 ILE 10 HG13 -0.48 0.04 -0.03 -0.04 1.21 0.70 1xooA17 ILE 10 HG23 -1.01 -0.02 -0.01 -0.04 0.93 -0.14 1xooA17 ILE 10 HD13 -0.17 -0.00 -0.06 -0.04 0.88 0.60 1xooA17 GLU 11 H -0.19 0.81 0.07 -0.55 8.60 8.74 1xooA17 GLU 11 HA 0.13 -0.06 0.33 -0.75 4.29 3.93 1xooA17 GLU 11 HB2 -0.06 0.09 0.19 -0.04 2.09 2.27 1xooA17 GLU 11 HB3 0.00 -0.02 0.16 -0.04 1.99 2.09 1xooA17 GLU 11 HG2 -0.35 0.03 0.09 -0.04 2.34 2.07 1xooA17 GLU 11 HG3 -0.12 -0.03 0.00 -0.04 2.34 2.15 1xooA17 ASN 12 H 0.22 0.31 0.53 -0.55 8.53 9.04 1xooA17 ASN 12 HA 0.06 0.06 0.63 -0.75 4.76 4.75 1xooA17 ASN 12 HB2 -0.00 0.13 -0.62 -0.04 2.88 2.34 1xooA17 ASN 12 HB3 0.02 -0.03 -0.11 -0.04 2.79 2.63 1xooA17 ASN 12 HD21 0.04 0.60 0.24 -0.04 7.03 7.87 1xooA17 ASN 12 HD22 0.04 -0.13 0.08 -0.04 7.74 7.68 1xooA17 GLY 13 H 0.06 0.37 0.34 -0.55 8.43 8.65 1xooA17 GLY 13 HA2 -0.02 0.09 0.75 -0.51 4.01 4.33 1xooA17 GLY 13 HA3 0.00 0.11 0.25 -0.51 4.01 3.86 1xooA17 TRP 14 H 0.25 0.55 0.41 -0.55 7.97 8.63 1xooA17 TRP 14 HA -0.13 0.13 0.49 -0.75 4.62 4.35 1xooA17 TRP 14 HB2 -0.18 0.04 0.12 -0.04 3.23 3.17 1xooA17 TRP 14 HB3 -0.27 0.07 0.29 -0.04 3.23 3.28 1xooA17 TRP 14 HD1 -0.06 0.03 -0.08 -0.04 7.22 7.07 1xooA17 TRP 14 HE1 -0.03 0.03 -0.07 -0.04 10.20 10.08 1xooA17 TRP 14 HE3 -0.10 0.08 -0.01 -0.04 7.59 7.52 1xooA17 TRP 14 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.37 1xooA17 TRP 14 HZ3 -0.04 0.03 -0.03 -0.04 7.13 7.04 1xooA17 TRP 14 HH2 -0.02 0.03 -0.03 -0.04 7.19 7.13 1xooA17 GLU 15 H -0.43 0.12 -0.17 -0.55 8.60 7.58 1xooA17 GLU 15 HA -1.54 0.07 0.23 -0.75 4.29 2.30 1xooA17 GLU 15 HB2 -1.08 -0.01 0.05 -0.04 2.09 1.01 1xooA17 GLU 15 HB3 -0.48 0.08 -0.03 -0.04 1.99 1.52 1xooA17 GLU 15 HG2 -0.61 -0.01 0.07 -0.04 2.34 1.75 1xooA17 GLU 15 HG3 -1.61 -0.01 0.03 -0.04 2.34 0.71 1xooA17 GLY 16 H -0.25 0.26 -0.51 -0.55 8.43 7.39 1xooA17 GLY 16 HA2 -0.16 0.04 0.41 -0.51 4.01 3.79 1xooA17 GLY 16 HA3 -0.11 0.08 0.31 -0.51 4.01 3.77 1xooA17 MET 17 H -0.24 0.41 -0.55 -0.55 8.47 7.55 1xooA17 MET 17 HA -0.07 0.13 0.71 -0.75 4.52 4.54 1xooA17 MET 17 HB2 -0.04 0.09 0.06 -0.04 2.15 2.22 1xooA17 MET 17 HB3 -0.01 -0.04 0.15 -0.04 2.03 2.08 1xooA17 MET 17 HG2 -0.02 0.07 -0.12 -0.04 2.63 2.51 1xooA17 MET 17 HG3 -0.04 0.05 -0.29 -0.04 2.56 2.22 1xooA17 MET 17 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 1xooA17 ILE 18 H -0.23 0.33 0.04 -0.55 8.25 7.84 1xooA17 ILE 18 HA -0.08 0.12 0.48 -0.75 4.18 3.94 1xooA17 ILE 18 HB -0.23 0.08 0.18 -0.04 1.89 1.88 1xooA17 ILE 18 HG12 -0.60 0.08 0.08 -0.04 1.49 1.00 1xooA17 ILE 18 HG13 -0.64 -0.05 0.06 -0.04 1.21 0.55 1xooA17 ILE 18 HG23 -0.08 -0.04 -0.02 -0.04 0.93 0.75 1xooA17 ILE 18 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 1xooA17 ASP 19 H -0.10 0.12 -0.21 -0.55 8.40 7.67 1xooA17 ASP 19 HA -0.06 0.01 0.20 -0.75 4.63 4.04 1xooA17 ASP 19 HB2 -0.03 0.14 -0.35 -0.04 2.71 2.42 1xooA17 ASP 19 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 1xooA17 GLY 20 H -0.05 0.06 -0.73 -0.55 8.43 7.17 1xooA17 GLY 20 HA2 -0.02 0.18 0.63 -0.51 4.01 4.29 1xooA17 GLY 20 HA3 -0.02 0.09 0.10 -0.51 4.01 3.67