============================================================================= 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 -5.116 -7.709 -4.038 -99.200 -91.000 PHE 9 1.000 1.110 0.222 2.821 -99.200 -91.000 TRP 14 1.040 3.568 1.451 -2.589 -99.200 -91.000 TRP6 14 1.020 3.419 2.388 -4.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA16 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.01 1ibnA16 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.74 1ibnA16 GLY 1 HA3 0.04 -0.02 0.21 -0.51 4.01 3.72 1ibnA16 LEU 2 H 0.04 0.24 0.11 -0.55 8.37 8.21 1ibnA16 LEU 2 HA 0.02 0.11 0.34 -0.75 4.35 4.06 1ibnA16 LEU 2 HB3 0.06 0.00 0.08 -0.04 1.64 1.75 1ibnA16 LEU 2 HG -0.01 -0.03 -0.10 -0.04 1.64 1.47 1ibnA16 LEU 2 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1ibnA16 LEU 2 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1ibnA16 LEU 2 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 1ibnA16 PHE 3 H 0.18 0.12 -0.20 -0.55 8.34 7.89 1ibnA16 PHE 3 HA -0.01 0.09 0.39 -0.75 4.62 4.34 1ibnA16 PHE 3 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.03 1ibnA16 PHE 3 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.15 1ibnA16 PHE 3 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1ibnA16 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ibnA16 PHE 3 HB2 -0.01 -0.00 0.08 -0.04 3.15 3.18 1ibnA16 GLY 4 H 0.12 0.38 -0.33 -0.55 8.43 8.06 1ibnA16 GLY 4 HA2 0.05 0.06 0.51 -0.51 4.01 4.12 1ibnA16 GLY 4 HA3 0.05 0.13 0.31 -0.51 4.01 3.98 1ibnA16 ALA 5 H 0.01 0.31 -0.15 -0.55 8.40 8.02 1ibnA16 ALA 5 HA 0.00 0.07 0.60 -0.75 4.34 4.25 1ibnA16 ALA 5 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1ibnA16 ILE 6 H -0.09 0.44 -0.05 -0.55 8.25 8.00 1ibnA16 ILE 6 HA -0.01 0.04 0.55 -0.75 4.18 4.01 1ibnA16 ILE 6 HB -0.45 0.19 0.15 -0.04 1.89 1.75 1ibnA16 ILE 6 HG13 -0.14 0.10 -0.01 -0.04 1.21 1.12 1ibnA16 ILE 6 HG23 -0.18 -0.00 -0.03 -0.04 0.93 0.67 1ibnA16 ILE 6 HD13 -0.21 -0.01 -0.03 -0.04 0.88 0.59 1ibnA16 ILE 6 HG12 -0.13 -0.00 -0.00 -0.04 1.49 1.31 1ibnA16 ALA 7 H -0.13 0.32 -0.30 -0.55 8.40 7.74 1ibnA16 ALA 7 HA -0.20 0.01 0.39 -0.75 4.34 3.78 1ibnA16 ALA 7 HB3 -0.08 0.04 0.12 -0.04 1.41 1.44 1ibnA16 GLY 8 H -0.04 0.39 -0.23 -0.55 8.43 8.00 1ibnA16 GLY 8 HA2 -0.03 0.02 0.51 -0.51 4.01 4.01 1ibnA16 GLY 8 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1ibnA16 PHE 9 H 0.11 0.61 -0.05 -0.55 8.34 8.45 1ibnA16 PHE 9 HA -0.01 0.14 0.33 -0.75 4.62 4.33 1ibnA16 PHE 9 HB3 -0.09 0.09 0.22 -0.04 3.06 3.23 1ibnA16 PHE 9 HD2 -0.03 0.12 -0.05 -0.04 7.28 7.28 1ibnA16 PHE 9 HE2 0.10 0.04 -0.13 -0.04 7.38 7.34 1ibnA16 PHE 9 HZ 0.12 -0.03 -0.15 -0.04 7.32 7.22 1ibnA16 PHE 9 HB2 -0.04 -0.00 0.10 -0.04 3.15 3.17 1ibnA16 ILE 10 H -0.17 0.74 -0.10 -0.55 8.25 8.17 1ibnA16 ILE 10 HA -0.84 -0.07 0.43 -0.75 4.18 2.95 1ibnA16 ILE 10 HB -0.39 0.14 0.14 -0.04 1.89 1.75 1ibnA16 ILE 10 HG13 -0.32 0.17 -0.06 -0.04 1.21 0.96 1ibnA16 ILE 10 HG23 -0.96 -0.01 -0.02 -0.04 0.93 -0.11 1ibnA16 ILE 10 HD13 -0.54 -0.02 -0.04 -0.04 0.88 0.24 1ibnA16 ILE 10 HG12 -0.87 -0.07 0.01 -0.04 1.49 0.52 1ibnA16 GLU 11 H -0.15 0.56 -0.51 -0.55 8.60 7.96 1ibnA16 GLU 11 HA -0.01 0.08 0.80 -0.75 4.29 4.41 1ibnA16 GLU 11 HB3 -0.02 -0.08 0.17 -0.04 1.99 2.01 1ibnA16 GLU 11 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.20 1ibnA16 GLU 11 HB2 -0.05 0.13 0.11 -0.04 2.09 2.24 1ibnA16 GLU 11 HG2 -0.12 0.12 -0.09 -0.04 2.34 2.21 1ibnA16 ASN 12 H -0.15 0.50 -0.22 -0.55 8.53 8.11 1ibnA16 ASN 12 HA -0.01 0.09 0.81 -0.75 4.76 4.91 1ibnA16 ASN 12 HB3 0.04 -0.05 0.08 -0.04 2.79 2.82 1ibnA16 ASN 12 HD21 -0.00 0.49 -0.30 -0.04 7.03 7.18 1ibnA16 ASN 12 HD22 -0.00 -0.07 -0.09 -0.04 7.74 7.54 1ibnA16 ASN 12 HB2 0.05 -0.03 -0.03 -0.04 2.88 2.82 1ibnA16 GLY 13 H -0.05 0.17 0.02 -0.55 8.43 8.02 1ibnA16 GLY 13 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1ibnA16 GLY 13 HA3 0.10 0.21 0.70 -0.51 4.01 4.51 1ibnA16 TRP 14 H -0.38 0.38 -0.06 -0.55 7.97 7.36 1ibnA16 TRP 14 HA -1.30 0.06 0.19 -0.75 4.62 2.82 1ibnA16 TRP 14 HB3 -0.26 -0.07 0.06 -0.04 3.23 2.92 1ibnA16 TRP 14 HD1 -0.08 -0.09 -0.04 -0.04 7.22 6.97 1ibnA16 TRP 14 HE1 -0.01 0.03 -0.10 -0.04 10.20 10.09 1ibnA16 TRP 14 HE3 -0.11 0.09 0.09 -0.04 7.59 7.62 1ibnA16 TRP 14 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.36 1ibnA16 TRP 14 HZ3 -0.05 -0.01 0.02 -0.04 7.13 7.05 1ibnA16 TRP 14 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.11 1ibnA16 TRP 14 HB2 -0.46 0.17 0.14 -0.04 3.23 3.04 1ibnA16 GLU 15 H -0.07 0.11 -0.36 -0.55 8.60 7.74 1ibnA16 GLU 15 HA -0.33 0.07 0.30 -0.75 4.29 3.57 1ibnA16 GLU 15 HB3 -0.06 0.03 0.05 -0.04 1.99 1.97 1ibnA16 GLU 15 HG3 -0.15 0.01 0.05 -0.04 2.34 2.21 1ibnA16 GLU 15 HB2 -0.13 0.03 0.08 -0.04 2.09 2.03 1ibnA16 GLU 15 HG2 -0.08 0.00 -0.11 -0.04 2.34 2.11 1ibnA16 GLY 16 H 0.06 0.52 -0.19 -0.55 8.43 8.28 1ibnA16 GLY 16 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 1ibnA16 GLY 16 HA3 0.12 0.10 0.32 -0.51 4.01 4.04 1ibnA16 MET 17 H 0.22 0.60 -0.24 -0.55 8.47 8.50 1ibnA16 MET 17 HA 0.13 0.08 0.72 -0.75 4.52 4.70 1ibnA16 MET 17 HB3 0.31 -0.00 0.04 -0.04 2.03 2.34 1ibnA16 MET 17 HG3 0.14 -0.03 -0.04 -0.04 2.56 2.59 1ibnA16 MET 17 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.97 1ibnA16 MET 17 HB2 0.64 0.09 0.06 -0.04 2.15 2.89 1ibnA16 MET 17 HG2 0.28 -0.06 -0.18 -0.04 2.63 2.63 1ibnA16 ILE 18 H -0.06 0.20 -0.12 -0.55 8.25 7.72 1ibnA16 ILE 18 HA -0.10 0.09 0.65 -0.75 4.18 4.07 1ibnA16 ILE 18 HB -0.30 0.05 0.18 -0.04 1.89 1.77 1ibnA16 ILE 18 HG13 -0.99 0.04 -0.25 -0.04 1.21 -0.04 1ibnA16 ILE 18 HG23 -0.26 -0.00 -0.06 -0.04 0.93 0.57 1ibnA16 ILE 18 HD13 -1.45 -0.01 -0.04 -0.04 0.88 -0.67 1ibnA16 ILE 18 HG12 -0.85 0.03 -0.04 -0.04 1.49 0.59 1ibnA16 ASP 19 H -0.06 0.49 0.02 -0.55 8.40 8.30 1ibnA16 ASP 19 HA -0.03 0.06 0.50 -0.75 4.63 4.40 1ibnA16 ASP 19 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 1ibnA16 ASP 19 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 1ibnA16 GLY 20 H 0.03 0.45 -0.17 -0.55 8.43 8.20 1ibnA16 GLY 20 HA2 0.05 0.08 0.27 -0.51 4.01 3.89 1ibnA16 GLY 20 HA3 0.04 0.12 0.08 -0.51 4.01 3.73