============================================================================= 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 -5.139 -7.325 -4.214 -99.200 -91.000 PHE 9 1.000 1.318 0.651 2.735 -99.200 -91.000 TRP 14 1.040 3.495 1.154 -2.632 -99.200 -91.000 TRP6 14 1.020 3.091 1.498 -4.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA13 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.01 1ibnA13 GLY 1 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 1ibnA13 GLY 1 HA3 0.03 -0.02 0.21 -0.51 4.01 3.72 1ibnA13 LEU 2 H 0.04 0.24 0.11 -0.55 8.37 8.21 1ibnA13 LEU 2 HA 0.01 0.11 0.35 -0.75 4.35 4.07 1ibnA13 LEU 2 HB3 0.06 0.00 0.09 -0.04 1.64 1.75 1ibnA13 LEU 2 HG -0.01 -0.03 -0.08 -0.04 1.64 1.47 1ibnA13 LEU 2 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 1ibnA13 LEU 2 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 1ibnA13 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 1ibnA13 PHE 3 H 0.17 0.12 -0.19 -0.55 8.34 7.89 1ibnA13 PHE 3 HA -0.02 0.09 0.40 -0.75 4.62 4.34 1ibnA13 PHE 3 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.02 1ibnA13 PHE 3 HD2 -0.02 -0.00 -0.08 -0.04 7.28 7.13 1ibnA13 PHE 3 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.33 1ibnA13 PHE 3 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 1ibnA13 PHE 3 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.18 1ibnA13 GLY 4 H 0.12 0.35 -0.35 -0.55 8.43 8.01 1ibnA13 GLY 4 HA2 0.05 0.06 0.48 -0.51 4.01 4.10 1ibnA13 GLY 4 HA3 0.05 0.13 0.30 -0.51 4.01 3.98 1ibnA13 ALA 5 H -0.00 0.33 -0.18 -0.55 8.40 8.00 1ibnA13 ALA 5 HA -0.01 0.09 0.65 -0.75 4.34 4.32 1ibnA13 ALA 5 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1ibnA13 ILE 6 H -0.10 0.50 0.04 -0.55 8.25 8.14 1ibnA13 ILE 6 HA -0.04 0.04 0.55 -0.75 4.18 3.98 1ibnA13 ILE 6 HB -0.46 0.14 0.15 -0.04 1.89 1.68 1ibnA13 ILE 6 HG13 -0.13 0.12 -0.00 -0.04 1.21 1.15 1ibnA13 ILE 6 HG23 -0.23 0.00 -0.02 -0.04 0.93 0.64 1ibnA13 ILE 6 HD13 -0.17 -0.01 -0.03 -0.04 0.88 0.63 1ibnA13 ILE 6 HG12 -0.12 0.00 0.01 -0.04 1.49 1.34 1ibnA13 ALA 7 H -0.16 0.36 -0.33 -0.55 8.40 7.72 1ibnA13 ALA 7 HA -0.24 0.01 0.35 -0.75 4.34 3.71 1ibnA13 ALA 7 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 1ibnA13 GLY 8 H -0.05 0.43 -0.23 -0.55 8.43 8.04 1ibnA13 GLY 8 HA2 -0.03 0.00 0.47 -0.51 4.01 3.95 1ibnA13 GLY 8 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1ibnA13 PHE 9 H 0.08 0.53 -0.10 -0.55 8.34 8.30 1ibnA13 PHE 9 HA -0.03 0.14 0.32 -0.75 4.62 4.30 1ibnA13 PHE 9 HB3 -0.13 0.09 0.19 -0.04 3.06 3.17 1ibnA13 PHE 9 HD2 -0.06 0.10 -0.05 -0.04 7.28 7.22 1ibnA13 PHE 9 HE2 0.09 0.04 -0.14 -0.04 7.38 7.34 1ibnA13 PHE 9 HZ 0.13 0.01 -0.13 -0.04 7.32 7.29 1ibnA13 PHE 9 HB2 -0.06 -0.01 0.09 -0.04 3.15 3.14 1ibnA13 ILE 10 H -0.23 0.72 -0.07 -0.55 8.25 8.11 1ibnA13 ILE 10 HA -0.96 -0.06 0.41 -0.75 4.18 2.82 1ibnA13 ILE 10 HB -0.44 0.12 0.15 -0.04 1.89 1.69 1ibnA13 ILE 10 HG13 -0.44 0.18 -0.03 -0.04 1.21 0.88 1ibnA13 ILE 10 HG23 -1.04 -0.02 -0.02 -0.04 0.93 -0.18 1ibnA13 ILE 10 HD13 -0.64 -0.02 -0.04 -0.04 0.88 0.14 1ibnA13 ILE 10 HG12 -1.23 -0.05 0.01 -0.04 1.49 0.18 1ibnA13 GLU 11 H -0.15 0.54 -0.48 -0.55 8.60 7.96 1ibnA13 GLU 11 HA 0.00 0.07 0.80 -0.75 4.29 4.41 1ibnA13 GLU 11 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.01 1ibnA13 GLU 11 HG3 -0.03 -0.07 -0.01 -0.04 2.34 2.19 1ibnA13 GLU 11 HB2 -0.04 0.12 0.11 -0.04 2.09 2.24 1ibnA13 GLU 11 HG2 -0.10 0.14 -0.08 -0.04 2.34 2.26 1ibnA13 ASN 12 H -0.14 0.52 -0.21 -0.55 8.53 8.16 1ibnA13 ASN 12 HA -0.00 0.08 0.82 -0.75 4.76 4.91 1ibnA13 ASN 12 HB3 0.04 -0.06 0.08 -0.04 2.79 2.81 1ibnA13 ASN 12 HD21 -0.00 0.49 -0.30 -0.04 7.03 7.18 1ibnA13 ASN 12 HD22 0.00 -0.08 -0.08 -0.04 7.74 7.54 1ibnA13 ASN 12 HB2 0.05 -0.02 -0.02 -0.04 2.88 2.85 1ibnA13 GLY 13 H -0.04 0.16 0.02 -0.55 8.43 8.03 1ibnA13 GLY 13 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 1ibnA13 GLY 13 HA3 0.11 0.20 0.67 -0.51 4.01 4.48 1ibnA13 TRP 14 H -0.35 0.37 -0.08 -0.55 7.97 7.36 1ibnA13 TRP 14 HA -1.34 0.06 0.21 -0.75 4.62 2.79 1ibnA13 TRP 14 HB3 -0.26 -0.06 0.05 -0.04 3.23 2.92 1ibnA13 TRP 14 HD1 -0.10 -0.08 -0.03 -0.04 7.22 6.97 1ibnA13 TRP 14 HE1 -0.00 0.06 -0.11 -0.04 10.20 10.11 1ibnA13 TRP 14 HE3 -0.11 0.14 0.11 -0.04 7.59 7.69 1ibnA13 TRP 14 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.37 1ibnA13 TRP 14 HZ3 -0.05 -0.01 0.02 -0.04 7.13 7.05 1ibnA13 TRP 14 HH2 -0.02 -0.02 0.00 -0.04 7.19 7.11 1ibnA13 TRP 14 HB2 -0.48 0.16 0.14 -0.04 3.23 3.01 1ibnA13 GLU 15 H -0.04 0.09 -0.38 -0.55 8.60 7.72 1ibnA13 GLU 15 HA -0.28 0.06 0.24 -0.75 4.29 3.56 1ibnA13 GLU 15 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 1ibnA13 GLU 15 HG3 -0.13 0.01 0.05 -0.04 2.34 2.22 1ibnA13 GLU 15 HB2 -0.09 0.02 0.08 -0.04 2.09 2.06 1ibnA13 GLU 15 HG2 -0.07 0.01 -0.11 -0.04 2.34 2.13 1ibnA13 GLY 16 H 0.06 0.39 -0.21 -0.55 8.43 8.12 1ibnA13 GLY 16 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 1ibnA13 GLY 16 HA3 0.10 0.05 0.29 -0.51 4.01 3.94 1ibnA13 MET 17 H 0.18 0.56 -0.20 -0.55 8.47 8.46 1ibnA13 MET 17 HA 0.13 0.20 0.73 -0.75 4.52 4.83 1ibnA13 MET 17 HB3 0.34 -0.04 0.08 -0.04 2.03 2.37 1ibnA13 MET 17 HG3 0.32 -0.05 -0.04 -0.04 2.56 2.75 1ibnA13 MET 17 HE3 0.07 0.03 0.07 -0.04 2.10 2.24 1ibnA13 MET 17 HB2 0.61 0.06 0.07 -0.04 2.15 2.86 1ibnA13 MET 17 HG2 0.25 -0.03 -0.21 -0.04 2.63 2.60 1ibnA13 ILE 18 H -0.11 0.15 -0.11 -0.55 8.25 7.63 1ibnA13 ILE 18 HA -0.22 0.06 0.73 -0.75 4.18 4.00 1ibnA13 ILE 18 HB -0.34 0.04 0.16 -0.04 1.89 1.71 1ibnA13 ILE 18 HG13 -1.16 0.02 -0.31 -0.04 1.21 -0.28 1ibnA13 ILE 18 HG23 -0.33 -0.02 -0.04 -0.04 0.93 0.50 1ibnA13 ILE 18 HD13 -1.22 -0.02 -0.04 -0.04 0.88 -0.44 1ibnA13 ILE 18 HG12 -1.45 0.03 -0.03 -0.04 1.49 -0.00 1ibnA13 ASP 19 H -0.08 0.47 0.08 -0.55 8.40 8.33 1ibnA13 ASP 19 HA -0.04 0.06 0.50 -0.75 4.63 4.40 1ibnA13 ASP 19 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 1ibnA13 ASP 19 HB2 -0.04 -0.03 0.10 -0.04 2.71 2.70 1ibnA13 GLY 20 H -0.01 0.08 0.02 -0.55 8.43 7.98 1ibnA13 GLY 20 HA2 0.01 0.00 0.17 -0.51 4.01 3.68 1ibnA13 GLY 20 HA3 0.01 0.25 0.58 -0.51 4.01 4.35