============================================================================= 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 -5.003 -7.360 -4.098 -99.200 -91.000 PHE 9 1.000 1.229 0.404 2.728 -99.200 -91.000 TRP 14 1.040 4.039 2.317 -2.888 -99.200 -91.000 TRP6 14 1.020 3.880 3.585 -4.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibnA6 GLY 1 H 0.05 0.00 0.08 -0.55 8.43 8.02 1ibnA6 GLY 1 HA2 0.03 0.06 0.16 -0.51 4.01 3.75 1ibnA6 GLY 1 HA3 0.04 -0.03 0.21 -0.51 4.01 3.73 1ibnA6 LEU 2 H 0.05 0.24 0.11 -0.55 8.37 8.22 1ibnA6 LEU 2 HA 0.02 0.11 0.35 -0.75 4.35 4.08 1ibnA6 LEU 2 HB3 0.06 0.00 0.09 -0.04 1.64 1.75 1ibnA6 LEU 2 HG -0.01 -0.03 -0.08 -0.04 1.64 1.48 1ibnA6 LEU 2 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 1ibnA6 LEU 2 HD23 0.01 0.03 -0.00 -0.04 0.89 0.88 1ibnA6 LEU 2 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 1ibnA6 PHE 3 H 0.18 0.13 -0.19 -0.55 8.34 7.90 1ibnA6 PHE 3 HA -0.01 0.09 0.40 -0.75 4.62 4.35 1ibnA6 PHE 3 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 1ibnA6 PHE 3 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.15 1ibnA6 PHE 3 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.34 1ibnA6 PHE 3 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1ibnA6 PHE 3 HB2 -0.01 -0.00 0.09 -0.04 3.15 3.19 1ibnA6 GLY 4 H 0.13 0.35 -0.34 -0.55 8.43 8.03 1ibnA6 GLY 4 HA2 0.07 0.06 0.49 -0.51 4.01 4.13 1ibnA6 GLY 4 HA3 0.06 0.13 0.30 -0.51 4.01 3.99 1ibnA6 ALA 5 H 0.02 0.32 -0.18 -0.55 8.40 8.01 1ibnA6 ALA 5 HA 0.01 0.09 0.64 -0.75 4.34 4.32 1ibnA6 ALA 5 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1ibnA6 ILE 6 H -0.08 0.49 0.02 -0.55 8.25 8.13 1ibnA6 ILE 6 HA -0.01 0.04 0.55 -0.75 4.18 4.00 1ibnA6 ILE 6 HB -0.47 0.15 0.16 -0.04 1.89 1.70 1ibnA6 ILE 6 HG13 -0.13 0.12 -0.01 -0.04 1.21 1.14 1ibnA6 ILE 6 HG23 -0.20 -0.00 -0.03 -0.04 0.93 0.67 1ibnA6 ILE 6 HD13 -0.18 -0.01 -0.03 -0.04 0.88 0.62 1ibnA6 ILE 6 HG12 -0.13 -0.00 0.01 -0.04 1.49 1.33 1ibnA6 ALA 7 H -0.12 0.37 -0.32 -0.55 8.40 7.79 1ibnA6 ALA 7 HA -0.13 0.01 0.35 -0.75 4.34 3.81 1ibnA6 ALA 7 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1ibnA6 GLY 8 H -0.01 0.39 -0.26 -0.55 8.43 8.00 1ibnA6 GLY 8 HA2 -0.00 0.02 0.51 -0.51 4.01 4.03 1ibnA6 GLY 8 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1ibnA6 PHE 9 H 0.13 0.56 -0.06 -0.55 8.34 8.42 1ibnA6 PHE 9 HA 0.01 0.19 0.28 -0.75 4.62 4.34 1ibnA6 PHE 9 HB3 -0.06 0.09 0.20 -0.04 3.06 3.25 1ibnA6 PHE 9 HD2 -0.01 0.10 -0.07 -0.04 7.28 7.26 1ibnA6 PHE 9 HE2 0.08 0.04 -0.12 -0.04 7.38 7.34 1ibnA6 PHE 9 HZ 0.10 -0.02 -0.16 -0.04 7.32 7.19 1ibnA6 PHE 9 HB2 -0.02 0.00 0.10 -0.04 3.15 3.19 1ibnA6 ILE 10 H -0.03 0.73 -0.10 -0.55 8.25 8.30 1ibnA6 ILE 10 HA -0.49 -0.06 0.41 -0.75 4.18 3.29 1ibnA6 ILE 10 HB -0.22 0.14 0.13 -0.04 1.89 1.91 1ibnA6 ILE 10 HG13 -0.11 0.17 -0.04 -0.04 1.21 1.19 1ibnA6 ILE 10 HG23 -0.58 -0.01 -0.02 -0.04 0.93 0.27 1ibnA6 ILE 10 HD13 -0.29 -0.02 -0.04 -0.04 0.88 0.50 1ibnA6 ILE 10 HG12 -0.32 -0.06 0.02 -0.04 1.49 1.08 1ibnA6 GLU 11 H -0.10 0.57 -0.49 -0.55 8.60 8.03 1ibnA6 GLU 11 HA 0.02 0.08 0.82 -0.75 4.29 4.46 1ibnA6 GLU 11 HB3 -0.01 -0.08 0.16 -0.04 1.99 2.02 1ibnA6 GLU 11 HG3 -0.04 -0.05 -0.00 -0.04 2.34 2.20 1ibnA6 GLU 11 HB2 -0.03 0.12 0.11 -0.04 2.09 2.24 1ibnA6 GLU 11 HG2 -0.10 0.10 -0.12 -0.04 2.34 2.18 1ibnA6 ASN 12 H -0.13 0.48 -0.17 -0.55 8.53 8.16 1ibnA6 ASN 12 HA -0.01 0.09 0.81 -0.75 4.76 4.89 1ibnA6 ASN 12 HB3 0.03 -0.05 0.08 -0.04 2.79 2.81 1ibnA6 ASN 12 HD21 0.00 0.50 -0.32 -0.04 7.03 7.17 1ibnA6 ASN 12 HD22 0.00 -0.06 -0.09 -0.04 7.74 7.55 1ibnA6 ASN 12 HB2 0.03 -0.02 -0.07 -0.04 2.88 2.78 1ibnA6 GLY 13 H -0.08 0.15 0.04 -0.55 8.43 7.99 1ibnA6 GLY 13 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 1ibnA6 GLY 13 HA3 0.04 0.23 0.81 -0.51 4.01 4.58 1ibnA6 TRP 14 H -0.45 0.45 -0.01 -0.55 7.97 7.41 1ibnA6 TRP 14 HA -1.00 0.05 0.24 -0.75 4.62 3.15 1ibnA6 TRP 14 HB3 -0.26 -0.07 0.05 -0.04 3.23 2.91 1ibnA6 TRP 14 HD1 -0.05 -0.10 -0.02 -0.04 7.22 7.01 1ibnA6 TRP 14 HE1 -0.01 0.03 -0.09 -0.04 10.20 10.09 1ibnA6 TRP 14 HE3 -0.10 0.04 0.07 -0.04 7.59 7.56 1ibnA6 TRP 14 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.36 1ibnA6 TRP 14 HZ3 -0.04 -0.01 0.02 -0.04 7.13 7.05 1ibnA6 TRP 14 HH2 -0.02 -0.02 -0.00 -0.04 7.19 7.11 1ibnA6 TRP 14 HB2 -0.42 0.14 0.12 -0.04 3.23 3.02 1ibnA6 GLU 15 H -0.12 0.09 -0.42 -0.55 8.60 7.60 1ibnA6 GLU 15 HA -0.40 0.07 0.29 -0.75 4.29 3.51 1ibnA6 GLU 15 HB3 -0.09 0.03 0.03 -0.04 1.99 1.92 1ibnA6 GLU 15 HG3 -0.20 0.02 0.03 -0.04 2.34 2.15 1ibnA6 GLU 15 HB2 -0.18 0.03 0.06 -0.04 2.09 1.95 1ibnA6 GLU 15 HG2 -0.10 -0.01 -0.10 -0.04 2.34 2.09 1ibnA6 GLY 16 H 0.04 0.62 -0.20 -0.55 8.43 8.34 1ibnA6 GLY 16 HA2 0.04 0.00 0.40 -0.51 4.01 3.95 1ibnA6 GLY 16 HA3 0.15 0.08 0.32 -0.51 4.01 4.05 1ibnA6 MET 17 H 0.20 0.58 -0.23 -0.55 8.47 8.47 1ibnA6 MET 17 HA 0.13 0.13 0.75 -0.75 4.52 4.77 1ibnA6 MET 17 HB3 0.28 -0.02 0.09 -0.04 2.03 2.34 1ibnA6 MET 17 HG3 0.29 -0.03 -0.04 -0.04 2.56 2.74 1ibnA6 MET 17 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.96 1ibnA6 MET 17 HB2 0.52 0.09 0.08 -0.04 2.15 2.80 1ibnA6 MET 17 HG2 0.35 -0.06 -0.18 -0.04 2.63 2.70 1ibnA6 ILE 18 H -0.08 0.18 -0.12 -0.55 8.25 7.69 1ibnA6 ILE 18 HA -0.09 0.09 0.68 -0.75 4.18 4.11 1ibnA6 ILE 18 HB -0.31 0.05 0.12 -0.04 1.89 1.70 1ibnA6 ILE 18 HG13 -1.04 0.04 -0.26 -0.04 1.21 -0.09 1ibnA6 ILE 18 HG23 -0.25 -0.01 -0.02 -0.04 0.93 0.60 1ibnA6 ILE 18 HD13 -1.55 -0.01 -0.06 -0.04 0.88 -0.78 1ibnA6 ILE 18 HG12 -0.73 0.03 -0.04 -0.04 1.49 0.72 1ibnA6 ASP 19 H -0.03 0.25 -0.26 -0.55 8.40 7.81 1ibnA6 ASP 19 HA -0.00 -0.00 0.29 -0.75 4.63 4.16 1ibnA6 ASP 19 HB3 0.01 0.08 -0.30 -0.04 2.70 2.45 1ibnA6 ASP 19 HB2 0.03 0.09 -0.12 -0.04 2.71 2.68 1ibnA6 GLY 20 H -0.03 0.10 -0.01 -0.55 8.43 7.94 1ibnA6 GLY 20 HA2 -0.03 -0.01 0.16 -0.51 4.01 3.63 1ibnA6 GLY 20 HA3 -0.02 0.12 0.25 -0.51 4.01 3.86