============================================================================= 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 -5.080 -7.153 -4.218 -99.200 -91.000 PHE 9 1.000 1.305 0.626 2.602 -99.200 -91.000 TRP 14 1.040 4.405 3.209 -4.025 -99.200 -91.000 TRP6 14 1.020 4.089 4.924 -5.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA17 GLY 1 H 0.06 0.00 0.08 -0.55 8.43 8.03 1ibnA17 GLY 1 HA2 0.04 0.06 0.16 -0.51 4.01 3.75 1ibnA17 GLY 1 HA3 0.05 -0.02 0.21 -0.51 4.01 3.73 1ibnA17 LEU 2 H 0.05 0.24 0.11 -0.55 8.37 8.23 1ibnA17 LEU 2 HA 0.03 0.11 0.35 -0.75 4.35 4.09 1ibnA17 LEU 2 HB3 0.07 0.00 0.09 -0.04 1.64 1.76 1ibnA17 LEU 2 HG 0.00 -0.04 -0.08 -0.04 1.64 1.49 1ibnA17 LEU 2 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 1ibnA17 LEU 2 HD23 0.02 0.03 -0.00 -0.04 0.89 0.89 1ibnA17 LEU 2 HB2 0.04 0.07 0.16 -0.04 1.64 1.86 1ibnA17 PHE 3 H 0.19 0.13 -0.19 -0.55 8.34 7.92 1ibnA17 PHE 3 HA 0.01 0.09 0.41 -0.75 4.62 4.37 1ibnA17 PHE 3 HB3 0.00 0.04 -0.01 -0.04 3.06 3.05 1ibnA17 PHE 3 HD2 0.00 -0.00 -0.08 -0.04 7.28 7.16 1ibnA17 PHE 3 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 1ibnA17 PHE 3 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1ibnA17 PHE 3 HB2 0.00 0.00 0.09 -0.04 3.15 3.20 1ibnA17 GLY 4 H 0.14 0.34 -0.36 -0.55 8.43 8.00 1ibnA17 GLY 4 HA2 0.09 0.06 0.48 -0.51 4.01 4.12 1ibnA17 GLY 4 HA3 0.07 0.13 0.30 -0.51 4.01 4.01 1ibnA17 ALA 5 H 0.03 0.34 -0.18 -0.55 8.40 8.04 1ibnA17 ALA 5 HA 0.02 0.09 0.66 -0.75 4.34 4.36 1ibnA17 ALA 5 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 1ibnA17 ILE 6 H -0.06 0.53 0.06 -0.55 8.25 8.23 1ibnA17 ILE 6 HA 0.01 0.04 0.55 -0.75 4.18 4.03 1ibnA17 ILE 6 HB -0.41 0.12 0.15 -0.04 1.89 1.70 1ibnA17 ILE 6 HG13 -0.10 0.12 -0.02 -0.04 1.21 1.18 1ibnA17 ILE 6 HG23 -0.15 0.00 -0.01 -0.04 0.93 0.73 1ibnA17 ILE 6 HD13 -0.11 -0.00 -0.04 -0.04 0.88 0.68 1ibnA17 ILE 6 HG12 -0.09 0.00 0.01 -0.04 1.49 1.37 1ibnA17 ALA 7 H -0.11 0.40 -0.32 -0.55 8.40 7.82 1ibnA17 ALA 7 HA -0.08 0.01 0.43 -0.75 4.34 3.95 1ibnA17 ALA 7 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 1ibnA17 GLY 8 H 0.01 0.49 -0.17 -0.55 8.43 8.21 1ibnA17 GLY 8 HA2 0.02 0.01 0.45 -0.51 4.01 3.98 1ibnA17 GLY 8 HA3 0.04 0.06 0.32 -0.51 4.01 3.93 1ibnA17 PHE 9 H 0.16 0.52 -0.20 -0.55 8.34 8.26 1ibnA17 PHE 9 HA 0.02 -0.01 0.44 -0.75 4.62 4.32 1ibnA17 PHE 9 HB3 -0.03 0.13 0.20 -0.04 3.06 3.32 1ibnA17 PHE 9 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 1ibnA17 PHE 9 HE2 0.05 0.03 -0.10 -0.04 7.38 7.32 1ibnA17 PHE 9 HZ 0.05 0.07 -0.29 -0.04 7.32 7.11 1ibnA17 PHE 9 HB2 -0.00 -0.00 0.07 -0.04 3.15 3.17 1ibnA17 ILE 10 H 0.08 0.76 0.05 -0.55 8.25 8.58 1ibnA17 ILE 10 HA -0.13 -0.06 0.48 -0.75 4.18 3.71 1ibnA17 ILE 10 HB -0.07 0.09 0.23 -0.04 1.89 2.09 1ibnA17 ILE 10 HG13 0.04 0.19 0.02 -0.04 1.21 1.42 1ibnA17 ILE 10 HG23 -0.26 -0.01 -0.04 -0.04 0.93 0.58 1ibnA17 ILE 10 HD13 -0.12 -0.01 -0.02 -0.04 0.88 0.69 1ibnA17 ILE 10 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 1ibnA17 GLU 11 H -0.03 0.61 -0.30 -0.55 8.60 8.33 1ibnA17 GLU 11 HA 0.02 0.04 0.55 -0.75 4.29 4.15 1ibnA17 GLU 11 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 1ibnA17 GLU 11 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.20 1ibnA17 GLU 11 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1ibnA17 GLU 11 HG2 -0.04 0.06 -0.02 -0.04 2.34 2.30 1ibnA17 ASN 12 H -0.09 0.32 -0.23 -0.55 8.53 7.98 1ibnA17 ASN 12 HA -0.01 0.14 0.92 -0.75 4.76 5.06 1ibnA17 ASN 12 HB3 0.01 -0.07 0.09 -0.04 2.79 2.78 1ibnA17 ASN 12 HD21 0.01 0.51 -0.33 -0.04 7.03 7.18 1ibnA17 ASN 12 HD22 0.01 -0.09 -0.08 -0.04 7.74 7.54 1ibnA17 ASN 12 HB2 0.01 0.00 -0.01 -0.04 2.88 2.85 1ibnA17 GLY 13 H -0.30 0.54 0.34 -0.55 8.43 8.46 1ibnA17 GLY 13 HA2 -0.14 0.11 0.72 -0.51 4.01 4.19 1ibnA17 GLY 13 HA3 -0.24 0.04 0.28 -0.51 4.01 3.58 1ibnA17 TRP 14 H -0.30 0.27 0.19 -0.55 7.97 7.59 1ibnA17 TRP 14 HA -0.49 0.05 0.36 -0.75 4.62 3.79 1ibnA17 TRP 14 HB3 -0.21 0.10 0.20 -0.04 3.23 3.28 1ibnA17 TRP 14 HD1 -0.04 -0.04 -0.02 -0.04 7.22 7.08 1ibnA17 TRP 14 HE1 -0.02 0.02 -0.06 -0.04 10.20 10.10 1ibnA17 TRP 14 HE3 -0.09 0.10 0.04 -0.04 7.59 7.61 1ibnA17 TRP 14 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.35 1ibnA17 TRP 14 HZ3 -0.04 0.00 -0.00 -0.04 7.13 7.05 1ibnA17 TRP 14 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.10 1ibnA17 TRP 14 HB2 -0.25 0.01 0.27 -0.04 3.23 3.22 1ibnA17 GLU 15 H -0.28 0.14 -0.37 -0.55 8.60 7.54 1ibnA17 GLU 15 HA -0.61 0.07 0.40 -0.75 4.29 3.39 1ibnA17 GLU 15 HB3 -0.20 0.04 0.04 -0.04 1.99 1.83 1ibnA17 GLU 15 HG3 -0.29 -0.01 0.09 -0.04 2.34 2.08 1ibnA17 GLU 15 HB2 -0.38 0.03 0.07 -0.04 2.09 1.76 1ibnA17 GLU 15 HG2 -0.17 0.00 -0.07 -0.04 2.34 2.07 1ibnA17 GLY 16 H -0.09 0.55 -0.26 -0.55 8.43 8.08 1ibnA17 GLY 16 HA2 0.01 -0.01 0.45 -0.51 4.01 3.96 1ibnA17 GLY 16 HA3 0.11 0.05 0.29 -0.51 4.01 3.95 1ibnA17 MET 17 H 0.08 0.41 -0.37 -0.55 8.47 8.05 1ibnA17 MET 17 HA 0.15 0.25 0.68 -0.75 4.52 4.84 1ibnA17 MET 17 HB3 0.50 -0.08 0.02 -0.04 2.03 2.43 1ibnA17 MET 17 HG3 0.39 0.03 -0.18 -0.04 2.56 2.76 1ibnA17 MET 17 HE3 0.14 -0.00 -0.00 -0.04 2.10 2.19 1ibnA17 MET 17 HB2 0.23 -0.03 0.14 -0.04 2.15 2.45 1ibnA17 MET 17 HG2 0.41 0.03 0.12 -0.04 2.63 3.15 1ibnA17 ILE 18 H -0.05 0.16 -0.07 -0.55 8.25 7.73 1ibnA17 ILE 18 HA 0.05 0.05 0.72 -0.75 4.18 4.25 1ibnA17 ILE 18 HB -0.22 0.09 0.26 -0.04 1.89 1.98 1ibnA17 ILE 18 HG13 -0.60 0.11 -0.02 -0.04 1.21 0.65 1ibnA17 ILE 18 HG23 -0.07 -0.02 -0.05 -0.04 0.93 0.74 1ibnA17 ILE 18 HD13 -0.79 -0.02 -0.01 -0.04 0.88 0.02 1ibnA17 ILE 18 HG12 0.03 0.00 0.02 -0.04 1.49 1.50 1ibnA17 ASP 19 H -0.05 0.54 0.19 -0.55 8.40 8.52 1ibnA17 ASP 19 HA -0.01 0.02 0.53 -0.75 4.63 4.41 1ibnA17 ASP 19 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76 1ibnA17 ASP 19 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.74 1ibnA17 GLY 20 H 0.01 0.06 0.02 -0.55 8.43 7.96 1ibnA17 GLY 20 HA2 0.01 -0.02 0.17 -0.51 4.01 3.66 1ibnA17 GLY 20 HA3 0.02 0.12 0.27 -0.51 4.01 3.91