============================================================================= 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 -7.501 -4.045 -6.388 -99.200 -91.000 PHE 9 1.000 -0.204 -1.235 3.161 -99.200 -91.000 TRP 14 1.040 5.035 0.452 0.018 -99.200 -91.000 TRP6 14 1.020 4.167 -1.514 -1.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA15 GLY 1 H 0.05 0.00 0.14 -0.55 8.43 8.07 1iboA15 GLY 1 HA2 0.04 0.01 0.21 -0.51 4.01 3.76 1iboA15 GLY 1 HA3 0.05 -0.02 0.15 -0.51 4.01 3.69 1iboA15 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.21 1iboA15 LEU 2 HA 0.03 0.13 0.28 -0.75 4.35 4.04 1iboA15 LEU 2 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 1iboA15 LEU 2 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1iboA15 LEU 2 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1iboA15 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1iboA15 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA15 PHE 3 H 0.22 0.13 -0.05 -0.55 8.34 8.08 1iboA15 PHE 3 HA 0.03 0.12 0.34 -0.75 4.62 4.36 1iboA15 PHE 3 HB3 0.02 -0.01 0.03 -0.04 3.06 3.06 1iboA15 PHE 3 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.15 1iboA15 PHE 3 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 1iboA15 PHE 3 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 1iboA15 PHE 3 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 1iboA15 GLY 4 H 0.22 0.01 -0.26 -0.55 8.43 7.86 1iboA15 GLY 4 HA2 0.13 0.08 0.42 -0.51 4.01 4.13 1iboA15 GLY 4 HA3 0.10 0.06 0.24 -0.51 4.01 3.90 1iboA15 ALA 5 H 0.06 0.57 -0.12 -0.55 8.40 8.37 1iboA15 ALA 5 HA 0.06 0.03 0.39 -0.75 4.34 4.06 1iboA15 ALA 5 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1iboA15 ILE 6 H 0.00 0.52 -0.10 -0.55 8.25 8.13 1iboA15 ILE 6 HA 0.10 0.02 0.45 -0.75 4.18 4.00 1iboA15 ILE 6 HB -0.16 0.07 0.26 -0.04 1.89 2.02 1iboA15 ILE 6 HG13 -0.06 0.02 0.03 -0.04 1.21 1.16 1iboA15 ILE 6 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1iboA15 ILE 6 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.63 1iboA15 ILE 6 HG12 -0.08 -0.01 0.02 -0.04 1.49 1.38 1iboA15 ALA 7 H -0.06 0.71 0.08 -0.55 8.40 8.58 1iboA15 ALA 7 HA -0.04 -0.00 0.43 -0.75 4.34 3.98 1iboA15 ALA 7 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1iboA15 GLY 8 H 0.06 0.51 -0.39 -0.55 8.43 8.07 1iboA15 GLY 8 HA2 0.03 0.05 0.55 -0.51 4.01 4.13 1iboA15 GLY 8 HA3 0.06 0.05 0.28 -0.51 4.01 3.90 1iboA15 PHE 9 H 0.22 0.73 0.08 -0.55 8.34 8.82 1iboA15 PHE 9 HA 0.06 -0.07 0.42 -0.75 4.62 4.27 1iboA15 PHE 9 HB3 0.05 0.17 0.32 -0.04 3.06 3.55 1iboA15 PHE 9 HD2 0.10 0.07 -0.04 -0.04 7.28 7.38 1iboA15 PHE 9 HE2 0.15 0.10 -0.11 -0.04 7.38 7.48 1iboA15 PHE 9 HZ -0.10 0.04 -0.04 -0.04 7.32 7.18 1iboA15 PHE 9 HB2 0.05 -0.02 0.13 -0.04 3.15 3.27 1iboA15 ILE 10 H 0.05 0.45 -0.48 -0.55 8.25 7.72 1iboA15 ILE 10 HA -0.23 -0.06 0.24 -0.75 4.18 3.36 1iboA15 ILE 10 HB -0.06 0.09 0.12 -0.04 1.89 2.01 1iboA15 ILE 10 HG13 -0.84 -0.06 0.05 -0.04 1.21 0.32 1iboA15 ILE 10 HG23 -0.23 0.01 -0.06 -0.04 0.93 0.60 1iboA15 ILE 10 HD13 0.21 -0.02 -0.11 -0.04 0.88 0.92 1iboA15 ILE 10 HG12 -0.30 -0.02 0.00 -0.04 1.49 1.14 1iboA15 GLU 11 H -0.10 0.50 -0.49 -0.55 8.60 7.97 1iboA15 GLU 11 HA -0.13 0.10 0.74 -0.75 4.29 4.25 1iboA15 GLU 11 HB3 -0.06 -0.03 0.17 -0.04 1.99 2.02 1iboA15 GLU 11 HG3 -0.10 -0.02 -0.02 -0.04 2.34 2.15 1iboA15 GLU 11 HB2 -0.07 0.11 0.05 -0.04 2.09 2.13 1iboA15 GLU 11 HG2 -0.20 0.02 -0.30 -0.04 2.34 1.82 1iboA15 ASN 12 H -0.08 0.29 0.04 -0.55 8.53 8.23 1iboA15 ASN 12 HA 0.01 0.17 0.91 -0.75 4.76 5.09 1iboA15 ASN 12 HB3 0.06 -0.06 -0.10 -0.04 2.79 2.65 1iboA15 ASN 12 HD21 0.02 0.06 0.09 -0.04 7.03 7.16 1iboA15 ASN 12 HD22 0.03 -0.04 0.02 -0.04 7.74 7.71 1iboA15 ASN 12 HB2 0.02 0.06 -0.21 -0.04 2.88 2.71 1iboA15 GLY 13 H -0.10 0.46 0.38 -0.55 8.43 8.62 1iboA15 GLY 13 HA2 0.06 0.17 0.68 -0.51 4.01 4.41 1iboA15 GLY 13 HA3 0.21 -0.04 0.36 -0.51 4.01 4.02 1iboA15 TRP 14 H -0.17 0.07 0.13 -0.55 7.97 7.45 1iboA15 TRP 14 HA -0.95 -0.00 0.29 -0.75 4.62 3.21 1iboA15 TRP 14 HB3 -0.29 0.03 -0.02 -0.04 3.23 2.91 1iboA15 TRP 14 HD1 -0.11 0.09 -0.24 -0.04 7.22 6.91 1iboA15 TRP 14 HE1 -0.06 -0.10 0.04 -0.04 10.20 10.05 1iboA15 TRP 14 HE3 -0.39 0.03 -0.09 -0.04 7.59 7.10 1iboA15 TRP 14 HZ2 -0.02 0.00 -0.09 -0.04 7.44 7.29 1iboA15 TRP 14 HZ3 0.10 0.01 -0.06 -0.04 7.13 7.15 1iboA15 TRP 14 HH2 0.01 0.04 -0.06 -0.04 7.19 7.14 1iboA15 TRP 14 HB2 -0.62 -0.00 0.04 -0.04 3.23 2.60 1iboA15 GLU 15 H -1.06 0.16 0.01 -0.55 8.60 7.17 1iboA15 GLU 15 HA -0.49 -0.02 0.34 -0.75 4.29 3.37 1iboA15 GLU 15 HB3 -0.21 -0.02 0.01 -0.04 1.99 1.73 1iboA15 GLU 15 HG3 -0.08 0.12 -0.31 -0.04 2.34 2.03 1iboA15 GLU 15 HB2 -0.22 0.01 0.11 -0.04 2.09 1.95 1iboA15 GLU 15 HG2 -0.07 0.05 0.14 -0.04 2.34 2.42 1iboA15 GLY 16 H -0.79 -0.09 0.10 -0.55 8.43 7.11 1iboA15 GLY 16 HA2 -0.38 0.14 0.20 -0.51 4.01 3.46 1iboA15 GLY 16 HA3 -0.87 0.10 0.49 -0.51 4.01 3.22 1iboA15 MET 17 H 0.51 -0.02 0.17 -0.55 8.47 8.58 1iboA15 MET 17 HA 0.12 0.25 0.66 -0.75 4.52 4.80 1iboA15 MET 17 HB3 0.29 0.06 -0.06 -0.04 2.03 2.27 1iboA15 MET 17 HG3 0.60 -0.08 -0.00 -0.04 2.56 3.03 1iboA15 MET 17 HE3 -0.18 0.01 -0.03 -0.04 2.10 1.86 1iboA15 MET 17 HB2 0.15 0.04 0.17 -0.04 2.15 2.47 1iboA15 MET 17 HG2 0.22 0.03 -0.03 -0.04 2.63 2.81 1iboA15 ILE 18 H 0.26 -0.09 0.00 -0.55 8.25 7.87 1iboA15 ILE 18 HA 0.12 0.21 0.63 -0.75 4.18 4.38 1iboA15 ILE 18 HB 0.31 0.00 0.15 -0.04 1.89 2.31 1iboA15 ILE 18 HG13 0.46 -0.21 -0.11 -0.04 1.21 1.31 1iboA15 ILE 18 HG23 0.08 0.02 0.06 -0.04 0.93 1.05 1iboA15 ILE 18 HD13 -0.07 0.04 -0.00 -0.04 0.88 0.81 1iboA15 ILE 18 HG12 0.10 0.09 -0.09 -0.04 1.49 1.54 1iboA15 ASP 19 H 0.06 0.44 -0.70 -0.55 8.40 7.65 1iboA15 ASP 19 HA 0.01 0.10 0.68 -0.75 4.63 4.67 1iboA15 ASP 19 HB3 -0.00 0.02 -0.09 -0.04 2.70 2.59 1iboA15 ASP 19 HB2 -0.02 -0.01 -0.21 -0.04 2.71 2.43 1iboA15 GLY 20 H 0.02 0.15 -0.07 -0.55 8.43 7.98 1iboA15 GLY 20 HA2 0.01 0.06 0.06 -0.51 4.01 3.63 1iboA15 GLY 20 HA3 0.02 0.20 0.54 -0.51 4.01 4.26