============================================================================= 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 -5.068 -7.259 -4.216 -99.200 -91.000 PHE 9 1.000 1.209 0.443 2.668 -99.200 -91.000 TRP 14 1.040 4.168 2.164 -3.333 -99.200 -91.000 TRP6 14 1.020 4.140 3.486 -5.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA20 GLY 1 H 0.06 0.00 0.08 -0.55 8.43 8.02 1ibnA20 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.75 1ibnA20 GLY 1 HA3 0.04 -0.02 0.21 -0.51 4.01 3.73 1ibnA20 LEU 2 H 0.05 0.24 0.11 -0.55 8.37 8.22 1ibnA20 LEU 2 HA 0.03 0.11 0.35 -0.75 4.35 4.08 1ibnA20 LEU 2 HB3 0.06 0.00 0.09 -0.04 1.64 1.75 1ibnA20 LEU 2 HG -0.01 -0.04 -0.08 -0.04 1.64 1.47 1ibnA20 LEU 2 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 1ibnA20 LEU 2 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1ibnA20 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 1ibnA20 PHE 3 H 0.18 0.13 -0.19 -0.55 8.34 7.91 1ibnA20 PHE 3 HA -0.00 0.09 0.40 -0.75 4.62 4.35 1ibnA20 PHE 3 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 1ibnA20 PHE 3 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.15 1ibnA20 PHE 3 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.34 1ibnA20 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ibnA20 PHE 3 HB2 -0.01 0.00 0.09 -0.04 3.15 3.19 1ibnA20 GLY 4 H 0.14 0.37 -0.35 -0.55 8.43 8.04 1ibnA20 GLY 4 HA2 0.08 0.06 0.50 -0.51 4.01 4.14 1ibnA20 GLY 4 HA3 0.06 0.13 0.31 -0.51 4.01 4.00 1ibnA20 ALA 5 H 0.02 0.34 -0.16 -0.55 8.40 8.05 1ibnA20 ALA 5 HA 0.02 0.09 0.65 -0.75 4.34 4.34 1ibnA20 ALA 5 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1ibnA20 ILE 6 H -0.07 0.52 0.04 -0.55 8.25 8.19 1ibnA20 ILE 6 HA -0.02 0.04 0.54 -0.75 4.18 3.98 1ibnA20 ILE 6 HB -0.43 0.14 0.16 -0.04 1.89 1.72 1ibnA20 ILE 6 HG13 -0.12 0.12 -0.03 -0.04 1.21 1.14 1ibnA20 ILE 6 HG23 -0.19 0.00 -0.01 -0.04 0.93 0.69 1ibnA20 ILE 6 HD13 -0.15 -0.00 -0.04 -0.04 0.88 0.65 1ibnA20 ILE 6 HG12 -0.13 -0.00 0.00 -0.04 1.49 1.33 1ibnA20 ALA 7 H -0.11 0.37 -0.32 -0.55 8.40 7.79 1ibnA20 ALA 7 HA -0.11 0.01 0.42 -0.75 4.34 3.91 1ibnA20 ALA 7 HB3 -0.03 0.04 0.12 -0.04 1.41 1.51 1ibnA20 GLY 8 H -0.00 0.51 -0.14 -0.55 8.43 8.25 1ibnA20 GLY 8 HA2 0.00 0.01 0.43 -0.51 4.01 3.95 1ibnA20 GLY 8 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 1ibnA20 PHE 9 H 0.14 0.51 -0.24 -0.55 8.34 8.20 1ibnA20 PHE 9 HA 0.01 -0.01 0.51 -0.75 4.62 4.37 1ibnA20 PHE 9 HB3 -0.05 0.14 0.21 -0.04 3.06 3.32 1ibnA20 PHE 9 HD2 -0.00 0.04 -0.07 -0.04 7.28 7.21 1ibnA20 PHE 9 HE2 0.08 0.05 -0.10 -0.04 7.38 7.37 1ibnA20 PHE 9 HZ 0.08 -0.00 -0.20 -0.04 7.32 7.16 1ibnA20 PHE 9 HB2 -0.01 0.01 0.07 -0.04 3.15 3.17 1ibnA20 ILE 10 H 0.06 0.77 0.10 -0.55 8.25 8.63 1ibnA20 ILE 10 HA -0.29 -0.06 0.47 -0.75 4.18 3.55 1ibnA20 ILE 10 HB -0.17 0.09 0.22 -0.04 1.89 2.00 1ibnA20 ILE 10 HG13 -0.02 0.18 0.04 -0.04 1.21 1.37 1ibnA20 ILE 10 HG23 -0.52 -0.01 -0.03 -0.04 0.93 0.33 1ibnA20 ILE 10 HD13 -0.24 -0.01 -0.02 -0.04 0.88 0.57 1ibnA20 ILE 10 HG12 -0.16 -0.05 0.06 -0.04 1.49 1.30 1ibnA20 GLU 11 H -0.08 0.52 -0.41 -0.55 8.60 8.08 1ibnA20 GLU 11 HA -0.04 0.06 0.60 -0.75 4.29 4.15 1ibnA20 GLU 11 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 1ibnA20 GLU 11 HG3 -0.04 -0.06 -0.04 -0.04 2.34 2.16 1ibnA20 GLU 11 HB2 -0.03 0.12 0.12 -0.04 2.09 2.25 1ibnA20 GLU 11 HG2 -0.08 0.04 -0.06 -0.04 2.34 2.19 1ibnA20 ASN 12 H -0.12 0.36 -0.11 -0.55 8.53 8.11 1ibnA20 ASN 12 HA -0.02 0.14 0.91 -0.75 4.76 5.04 1ibnA20 ASN 12 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 1ibnA20 ASN 12 HD21 -0.01 0.58 0.02 -0.04 7.03 7.58 1ibnA20 ASN 12 HD22 -0.00 -0.08 -0.07 -0.04 7.74 7.55 1ibnA20 ASN 12 HB2 -0.01 0.09 0.03 -0.04 2.88 2.95 1ibnA20 GLY 13 H -0.32 0.54 0.38 -0.55 8.43 8.48 1ibnA20 GLY 13 HA2 -0.12 0.14 0.75 -0.51 4.01 4.27 1ibnA20 GLY 13 HA3 -0.22 0.03 0.30 -0.51 4.01 3.61 1ibnA20 TRP 14 H -0.40 0.29 0.18 -0.55 7.97 7.50 1ibnA20 TRP 14 HA -0.72 0.04 0.23 -0.75 4.62 3.41 1ibnA20 TRP 14 HB3 -0.21 -0.03 0.08 -0.04 3.23 3.02 1ibnA20 TRP 14 HD1 0.00 -0.06 -0.04 -0.04 7.22 7.08 1ibnA20 TRP 14 HE1 0.00 0.05 -0.07 -0.04 10.20 10.13 1ibnA20 TRP 14 HE3 -0.08 0.06 0.03 -0.04 7.59 7.56 1ibnA20 TRP 14 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1ibnA20 TRP 14 HZ3 -0.03 -0.00 0.00 -0.04 7.13 7.05 1ibnA20 TRP 14 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.11 1ibnA20 TRP 14 HB2 -0.29 0.18 0.24 -0.04 3.23 3.31 1ibnA20 GLU 15 H -0.12 0.13 -0.42 -0.55 8.60 7.64 1ibnA20 GLU 15 HA -0.39 0.05 0.31 -0.75 4.29 3.51 1ibnA20 GLU 15 HB3 -0.10 0.05 0.04 -0.04 1.99 1.94 1ibnA20 GLU 15 HG3 -0.12 0.03 0.01 -0.04 2.34 2.21 1ibnA20 GLU 15 HB2 -0.19 0.03 0.05 -0.04 2.09 1.94 1ibnA20 GLU 15 HG2 -0.18 -0.03 0.07 -0.04 2.34 2.16 1ibnA20 GLY 16 H 0.03 0.52 -0.15 -0.55 8.43 8.28 1ibnA20 GLY 16 HA2 0.04 0.00 0.32 -0.51 4.01 3.87 1ibnA20 GLY 16 HA3 0.15 0.05 0.29 -0.51 4.01 3.99 1ibnA20 MET 17 H 0.23 0.50 -0.28 -0.55 8.47 8.37 1ibnA20 MET 17 HA 0.14 0.22 0.73 -0.75 4.52 4.86 1ibnA20 MET 17 HB3 0.27 -0.03 0.09 -0.04 2.03 2.32 1ibnA20 MET 17 HG3 0.16 -0.08 -0.03 -0.04 2.56 2.56 1ibnA20 MET 17 HE3 -0.08 -0.02 -0.04 -0.04 2.10 1.91 1ibnA20 MET 17 HB2 0.55 0.03 0.06 -0.04 2.15 2.76 1ibnA20 MET 17 HG2 0.28 -0.06 -0.20 -0.04 2.63 2.60 1ibnA20 ILE 18 H -0.04 0.19 -0.09 -0.55 8.25 7.76 1ibnA20 ILE 18 HA -0.04 0.06 0.74 -0.75 4.18 4.18 1ibnA20 ILE 18 HB -0.28 0.07 0.22 -0.04 1.89 1.86 1ibnA20 ILE 18 HG13 -0.98 0.04 -0.20 -0.04 1.21 0.03 1ibnA20 ILE 18 HG23 -0.21 -0.02 -0.06 -0.04 0.93 0.60 1ibnA20 ILE 18 HD13 -1.37 -0.02 -0.04 -0.04 0.88 -0.59 1ibnA20 ILE 18 HG12 -0.65 0.02 -0.00 -0.04 1.49 0.81 1ibnA20 ASP 19 H -0.05 0.40 0.04 -0.55 8.40 8.25 1ibnA20 ASP 19 HA -0.02 0.02 0.47 -0.75 4.63 4.35 1ibnA20 ASP 19 HB3 0.00 0.11 0.02 -0.04 2.70 2.80 1ibnA20 ASP 19 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.72 1ibnA20 GLY 20 H 0.00 0.06 0.02 -0.55 8.43 7.97 1ibnA20 GLY 20 HA2 0.01 -0.02 0.18 -0.51 4.01 3.68 1ibnA20 GLY 20 HA3 0.02 0.17 0.42 -0.51 4.01 4.12