============================================================================= 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 -7.292 -3.617 -6.590 -99.200 -91.000 PHE 9 1.000 -0.418 -1.389 3.738 -99.200 -91.000 TRP 14 1.040 4.811 0.230 0.552 -99.200 -91.000 TRP6 14 1.020 4.234 -1.766 -0.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA16 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.06 1iboA16 GLY 1 HA2 0.04 0.00 0.21 -0.51 4.01 3.75 1iboA16 GLY 1 HA3 0.05 -0.02 0.15 -0.51 4.01 3.68 1iboA16 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.20 1iboA16 LEU 2 HA 0.03 0.13 0.27 -0.75 4.35 4.04 1iboA16 LEU 2 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1iboA16 LEU 2 HG 0.01 -0.00 -0.02 -0.04 1.64 1.58 1iboA16 LEU 2 HD13 0.00 0.02 0.02 -0.04 0.93 0.94 1iboA16 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1iboA16 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA16 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.06 1iboA16 PHE 3 HA 0.02 0.11 0.35 -0.75 4.62 4.35 1iboA16 PHE 3 HB3 0.01 -0.01 0.04 -0.04 3.06 3.05 1iboA16 PHE 3 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.13 1iboA16 PHE 3 HE2 0.00 0.03 -0.02 -0.04 7.38 7.36 1iboA16 PHE 3 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 1iboA16 PHE 3 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 1iboA16 GLY 4 H 0.22 0.01 -0.23 -0.55 8.43 7.88 1iboA16 GLY 4 HA2 0.13 0.07 0.41 -0.51 4.01 4.11 1iboA16 GLY 4 HA3 0.09 0.06 0.25 -0.51 4.01 3.90 1iboA16 ALA 5 H 0.06 0.56 -0.14 -0.55 8.40 8.34 1iboA16 ALA 5 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1iboA16 ALA 5 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1iboA16 ILE 6 H 0.00 0.53 -0.06 -0.55 8.25 8.17 1iboA16 ILE 6 HA 0.10 0.04 0.42 -0.75 4.18 3.99 1iboA16 ILE 6 HB -0.16 0.06 0.26 -0.04 1.89 2.01 1iboA16 ILE 6 HG13 -0.04 0.02 0.04 -0.04 1.21 1.19 1iboA16 ILE 6 HG23 -0.15 -0.01 -0.07 -0.04 0.93 0.66 1iboA16 ILE 6 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.63 1iboA16 ILE 6 HG12 -0.04 -0.00 0.02 -0.04 1.49 1.42 1iboA16 ALA 7 H -0.08 0.71 0.09 -0.55 8.40 8.57 1iboA16 ALA 7 HA -0.10 0.00 0.41 -0.75 4.34 3.89 1iboA16 ALA 7 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1iboA16 GLY 8 H 0.04 0.52 -0.35 -0.55 8.43 8.08 1iboA16 GLY 8 HA2 -0.00 0.02 0.55 -0.51 4.01 4.06 1iboA16 GLY 8 HA3 0.04 0.06 0.31 -0.51 4.01 3.91 1iboA16 PHE 9 H 0.19 0.67 0.05 -0.55 8.34 8.70 1iboA16 PHE 9 HA 0.04 0.19 0.46 -0.75 4.62 4.55 1iboA16 PHE 9 HB3 0.03 0.13 0.28 -0.04 3.06 3.46 1iboA16 PHE 9 HD2 0.09 0.12 -0.04 -0.04 7.28 7.42 1iboA16 PHE 9 HE2 0.18 0.06 -0.19 -0.04 7.38 7.40 1iboA16 PHE 9 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 1iboA16 PHE 9 HB2 0.04 -0.03 0.16 -0.04 3.15 3.28 1iboA16 ILE 10 H -0.07 0.35 -0.55 -0.55 8.25 7.43 1iboA16 ILE 10 HA -0.56 -0.06 0.20 -0.75 4.18 3.01 1iboA16 ILE 10 HB -0.20 0.08 0.13 -0.04 1.89 1.86 1iboA16 ILE 10 HG13 -1.39 -0.07 0.03 -0.04 1.21 -0.26 1iboA16 ILE 10 HG23 -0.40 0.00 -0.06 -0.04 0.93 0.43 1iboA16 ILE 10 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 1iboA16 ILE 10 HG12 -0.46 -0.03 -0.01 -0.04 1.49 0.95 1iboA16 GLU 11 H -0.20 0.50 -0.50 -0.55 8.60 7.86 1iboA16 GLU 11 HA -0.20 0.08 0.73 -0.75 4.29 4.14 1iboA16 GLU 11 HB3 -0.09 -0.05 0.15 -0.04 1.99 1.95 1iboA16 GLU 11 HG3 -0.13 -0.02 -0.02 -0.04 2.34 2.13 1iboA16 GLU 11 HB2 -0.11 0.14 0.07 -0.04 2.09 2.15 1iboA16 GLU 11 HG2 -0.27 -0.02 -0.33 -0.04 2.34 1.69 1iboA16 ASN 12 H -0.14 0.54 -0.22 -0.55 8.53 8.16 1iboA16 ASN 12 HA 0.01 0.09 0.83 -0.75 4.76 4.93 1iboA16 ASN 12 HB3 0.05 0.01 -0.04 -0.04 2.79 2.76 1iboA16 ASN 12 HD21 0.11 0.01 0.01 -0.04 7.03 7.13 1iboA16 ASN 12 HD22 0.07 -0.03 -0.05 -0.04 7.74 7.68 1iboA16 ASN 12 HB2 0.00 0.04 -0.24 -0.04 2.88 2.64 1iboA16 GLY 13 H 0.02 0.20 0.07 -0.55 8.43 8.17 1iboA16 GLY 13 HA2 0.08 0.00 0.34 -0.51 4.01 3.92 1iboA16 GLY 13 HA3 0.18 0.11 0.70 -0.51 4.01 4.49 1iboA16 TRP 14 H -0.19 0.15 -0.25 -0.55 7.97 7.13 1iboA16 TRP 14 HA -0.63 0.03 0.49 -0.75 4.62 3.76 1iboA16 TRP 14 HB3 -0.41 -0.01 -0.17 -0.04 3.23 2.61 1iboA16 TRP 14 HD1 -0.13 0.05 -0.29 -0.04 7.22 6.80 1iboA16 TRP 14 HE1 -0.07 -0.08 0.03 -0.04 10.20 10.03 1iboA16 TRP 14 HE3 -0.28 0.05 -0.09 -0.04 7.59 7.23 1iboA16 TRP 14 HZ2 -0.04 -0.02 -0.05 -0.04 7.44 7.30 1iboA16 TRP 14 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.08 1iboA16 TRP 14 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.11 1iboA16 TRP 14 HB2 -0.98 0.03 -0.06 -0.04 3.23 2.19 1iboA16 GLU 15 H -0.88 0.20 -0.01 -0.55 8.60 7.36 1iboA16 GLU 15 HA -0.47 -0.04 0.22 -0.75 4.29 3.25 1iboA16 GLU 15 HB3 -0.11 0.19 0.14 -0.04 1.99 2.17 1iboA16 GLU 15 HG3 -0.20 -0.02 0.07 -0.04 2.34 2.15 1iboA16 GLU 15 HB2 -0.18 -0.02 0.04 -0.04 2.09 1.89 1iboA16 GLU 15 HG2 -0.12 0.05 -0.10 -0.04 2.34 2.13 1iboA16 GLY 16 H -0.79 -0.04 0.09 -0.55 8.43 7.15 1iboA16 GLY 16 HA2 -0.36 0.12 0.10 -0.51 4.01 3.36 1iboA16 GLY 16 HA3 -0.78 0.11 0.54 -0.51 4.01 3.37 1iboA16 MET 17 H 0.47 0.03 0.15 -0.55 8.47 8.58 1iboA16 MET 17 HA 0.12 0.25 0.74 -0.75 4.52 4.88 1iboA16 MET 17 HB3 0.17 0.03 0.16 -0.04 2.03 2.36 1iboA16 MET 17 HG3 0.33 -0.09 -0.42 -0.04 2.56 2.33 1iboA16 MET 17 HE3 0.08 0.00 0.01 -0.04 2.10 2.15 1iboA16 MET 17 HB2 0.45 0.01 0.03 -0.04 2.15 2.60 1iboA16 MET 17 HG2 0.14 0.09 -0.01 -0.04 2.63 2.81 1iboA16 ILE 18 H 0.30 -0.05 -0.03 -0.55 8.25 7.92 1iboA16 ILE 18 HA 0.11 0.21 0.74 -0.75 4.18 4.49 1iboA16 ILE 18 HB 0.30 -0.01 0.15 -0.04 1.89 2.28 1iboA16 ILE 18 HG13 0.40 -0.20 -0.14 -0.04 1.21 1.23 1iboA16 ILE 18 HG23 0.06 0.02 0.08 -0.04 0.93 1.05 1iboA16 ILE 18 HD13 -0.15 0.05 0.04 -0.04 0.88 0.78 1iboA16 ILE 18 HG12 0.05 0.08 -0.07 -0.04 1.49 1.51 1iboA16 ASP 19 H 0.07 0.36 -0.73 -0.55 8.40 7.55 1iboA16 ASP 19 HA 0.02 0.13 0.61 -0.75 4.63 4.63 1iboA16 ASP 19 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 1iboA16 ASP 19 HB2 -0.01 0.01 -0.20 -0.04 2.71 2.47 1iboA16 GLY 20 H 0.02 0.35 -0.08 -0.55 8.43 8.17 1iboA16 GLY 20 HA2 0.01 0.08 0.06 -0.51 4.01 3.65 1iboA16 GLY 20 HA3 0.02 0.15 0.38 -0.51 4.01 4.04