============================================================================= 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 -7.291 -4.116 -6.441 -99.200 -91.000 PHE 9 1.000 -0.460 -0.937 3.613 -99.200 -91.000 TRP 14 1.040 4.599 1.060 0.032 -99.200 -91.000 TRP6 14 1.020 3.911 -1.170 -0.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA9 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.06 1iboA9 GLY 1 HA2 0.04 0.01 0.21 -0.51 4.01 3.75 1iboA9 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 1iboA9 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.20 1iboA9 LEU 2 HA 0.03 0.13 0.28 -0.75 4.35 4.04 1iboA9 LEU 2 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1iboA9 LEU 2 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1iboA9 LEU 2 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1iboA9 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1iboA9 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA9 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.06 1iboA9 PHE 3 HA 0.02 0.12 0.35 -0.75 4.62 4.35 1iboA9 PHE 3 HB3 0.00 -0.01 0.03 -0.04 3.06 3.05 1iboA9 PHE 3 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1iboA9 PHE 3 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 1iboA9 PHE 3 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 1iboA9 PHE 3 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 1iboA9 GLY 4 H 0.21 0.01 -0.25 -0.55 8.43 7.86 1iboA9 GLY 4 HA2 0.12 0.07 0.41 -0.51 4.01 4.10 1iboA9 GLY 4 HA3 0.09 0.05 0.25 -0.51 4.01 3.89 1iboA9 ALA 5 H 0.06 0.55 -0.13 -0.55 8.40 8.33 1iboA9 ALA 5 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1iboA9 ALA 5 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1iboA9 ILE 6 H -0.00 0.52 -0.07 -0.55 8.25 8.14 1iboA9 ILE 6 HA 0.10 0.04 0.41 -0.75 4.18 3.98 1iboA9 ILE 6 HB -0.16 0.05 0.26 -0.04 1.89 2.00 1iboA9 ILE 6 HG13 -0.04 0.01 0.04 -0.04 1.21 1.18 1iboA9 ILE 6 HG23 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1iboA9 ILE 6 HD13 -0.07 -0.04 -0.09 -0.04 0.88 0.64 1iboA9 ILE 6 HG12 -0.04 0.00 0.02 -0.04 1.49 1.42 1iboA9 ALA 7 H -0.10 0.71 0.09 -0.55 8.40 8.55 1iboA9 ALA 7 HA -0.13 0.00 0.41 -0.75 4.34 3.87 1iboA9 ALA 7 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 1iboA9 GLY 8 H 0.03 0.53 -0.36 -0.55 8.43 8.09 1iboA9 GLY 8 HA2 -0.00 0.01 0.53 -0.51 4.01 4.04 1iboA9 GLY 8 HA3 0.04 0.05 0.30 -0.51 4.01 3.90 1iboA9 PHE 9 H 0.19 0.66 0.04 -0.55 8.34 8.68 1iboA9 PHE 9 HA 0.05 0.17 0.47 -0.75 4.62 4.55 1iboA9 PHE 9 HB3 0.03 0.13 0.28 -0.04 3.06 3.45 1iboA9 PHE 9 HD2 0.10 0.12 -0.03 -0.04 7.28 7.42 1iboA9 PHE 9 HE2 0.21 0.08 -0.12 -0.04 7.38 7.51 1iboA9 PHE 9 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 1iboA9 PHE 9 HB2 0.04 -0.03 0.15 -0.04 3.15 3.27 1iboA9 ILE 10 H -0.09 0.35 -0.58 -0.55 8.25 7.38 1iboA9 ILE 10 HA -0.63 -0.06 0.20 -0.75 4.18 2.94 1iboA9 ILE 10 HB -0.24 0.08 0.13 -0.04 1.89 1.82 1iboA9 ILE 10 HG13 -1.65 -0.07 0.04 -0.04 1.21 -0.51 1iboA9 ILE 10 HG23 -0.41 0.00 -0.05 -0.04 0.93 0.42 1iboA9 ILE 10 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 1iboA9 ILE 10 HG12 -0.56 -0.03 -0.01 -0.04 1.49 0.85 1iboA9 GLU 11 H -0.17 0.50 -0.53 -0.55 8.60 7.86 1iboA9 GLU 11 HA -0.14 0.07 0.70 -0.75 4.29 4.16 1iboA9 GLU 11 HB3 -0.07 -0.06 0.15 -0.04 1.99 1.98 1iboA9 GLU 11 HG3 -0.12 -0.02 -0.03 -0.04 2.34 2.13 1iboA9 GLU 11 HB2 -0.09 0.13 0.06 -0.04 2.09 2.15 1iboA9 GLU 11 HG2 -0.24 0.01 -0.35 -0.04 2.34 1.72 1iboA9 ASN 12 H -0.10 0.56 -0.21 -0.55 8.53 8.24 1iboA9 ASN 12 HA 0.02 0.09 0.84 -0.75 4.76 4.95 1iboA9 ASN 12 HB3 0.06 0.02 -0.04 -0.04 2.79 2.79 1iboA9 ASN 12 HD21 0.12 0.02 -0.02 -0.04 7.03 7.11 1iboA9 ASN 12 HD22 0.07 -0.03 -0.06 -0.04 7.74 7.67 1iboA9 ASN 12 HB2 0.01 0.05 -0.25 -0.04 2.88 2.65 1iboA9 GLY 13 H 0.04 0.16 0.08 -0.55 8.43 8.17 1iboA9 GLY 13 HA2 0.07 0.01 0.34 -0.51 4.01 3.92 1iboA9 GLY 13 HA3 0.17 0.11 0.72 -0.51 4.01 4.50 1iboA9 TRP 14 H -0.02 -0.03 -0.24 -0.55 7.97 7.13 1iboA9 TRP 14 HA -0.97 0.06 0.30 -0.75 4.62 3.26 1iboA9 TRP 14 HB3 -0.24 -0.07 -0.13 -0.04 3.23 2.75 1iboA9 TRP 14 HD1 -0.11 0.01 -0.14 -0.04 7.22 6.94 1iboA9 TRP 14 HE1 -0.07 -0.01 -0.02 -0.04 10.20 10.06 1iboA9 TRP 14 HE3 -0.60 0.08 -0.10 -0.04 7.59 6.93 1iboA9 TRP 14 HZ2 -0.04 0.03 -0.18 -0.04 7.44 7.21 1iboA9 TRP 14 HZ3 0.08 0.01 -0.06 -0.04 7.13 7.13 1iboA9 TRP 14 HH2 -0.00 0.02 -0.05 -0.04 7.19 7.11 1iboA9 TRP 14 HB2 -0.50 0.10 -0.13 -0.04 3.23 2.66 1iboA9 GLU 15 H -1.34 0.20 -0.05 -0.55 8.60 6.86 1iboA9 GLU 15 HA -0.61 -0.01 0.58 -0.75 4.29 3.49 1iboA9 GLU 15 HB3 -0.22 0.01 0.08 -0.04 1.99 1.82 1iboA9 GLU 15 HG3 -0.22 -0.02 0.02 -0.04 2.34 2.08 1iboA9 GLU 15 HB2 -0.19 0.19 -0.16 -0.04 2.09 1.89 1iboA9 GLU 15 HG2 -0.25 -0.02 -0.12 -0.04 2.34 1.91 1iboA9 GLY 16 H -0.93 -0.03 0.11 -0.55 8.43 7.04 1iboA9 GLY 16 HA2 -0.37 0.09 0.17 -0.51 4.01 3.39 1iboA9 GLY 16 HA3 -0.74 0.17 0.66 -0.51 4.01 3.59 1iboA9 MET 17 H -0.15 0.04 0.12 -0.55 8.47 7.93 1iboA9 MET 17 HA 0.13 0.25 0.75 -0.75 4.52 4.90 1iboA9 MET 17 HB3 0.23 0.03 0.19 -0.04 2.03 2.44 1iboA9 MET 17 HG3 0.31 0.00 -0.05 -0.04 2.56 2.79 1iboA9 MET 17 HE3 0.07 0.01 0.11 -0.04 2.10 2.25 1iboA9 MET 17 HB2 0.72 0.01 0.06 -0.04 2.15 2.90 1iboA9 MET 17 HG2 0.32 0.13 -0.26 -0.04 2.63 2.78 1iboA9 ILE 18 H -0.07 -0.03 -0.05 -0.55 8.25 7.55 1iboA9 ILE 18 HA 0.05 0.22 0.72 -0.75 4.18 4.41 1iboA9 ILE 18 HB -0.06 0.01 0.14 -0.04 1.89 1.95 1iboA9 ILE 18 HG13 0.19 0.03 -0.20 -0.04 1.21 1.19 1iboA9 ILE 18 HG23 0.02 0.02 0.06 -0.04 0.93 0.99 1iboA9 ILE 18 HD13 -0.29 -0.07 -0.10 -0.04 0.88 0.38 1iboA9 ILE 18 HG12 0.07 0.10 -0.04 -0.04 1.49 1.58 1iboA9 ASP 19 H 0.02 0.31 -0.78 -0.55 8.40 7.40 1iboA9 ASP 19 HA -0.01 0.11 0.73 -0.75 4.63 4.71 1iboA9 ASP 19 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.68 1iboA9 ASP 19 HB2 -0.04 -0.00 -0.19 -0.04 2.71 2.43 1iboA9 GLY 20 H 0.00 0.19 -0.07 -0.55 8.43 8.00 1iboA9 GLY 20 HA2 0.00 0.05 0.06 -0.51 4.01 3.61 1iboA9 GLY 20 HA3 0.01 0.23 0.51 -0.51 4.01 4.25