============================================================================= 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 -7.907 -4.485 -6.135 -99.200 -91.000 PHE 9 1.000 -0.375 -1.266 3.334 -99.200 -91.000 TRP 14 1.040 4.678 0.469 -0.322 -99.200 -91.000 TRP6 14 1.020 3.811 -1.745 -0.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA13 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.06 1iboA13 GLY 1 HA2 0.04 0.01 0.21 -0.51 4.01 3.75 1iboA13 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.68 1iboA13 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.20 1iboA13 LEU 2 HA 0.03 0.13 0.28 -0.75 4.35 4.04 1iboA13 LEU 2 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1iboA13 LEU 2 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1iboA13 LEU 2 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1iboA13 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1iboA13 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA13 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.06 1iboA13 PHE 3 HA 0.02 0.12 0.34 -0.75 4.62 4.34 1iboA13 PHE 3 HB3 0.01 -0.01 0.04 -0.04 3.06 3.05 1iboA13 PHE 3 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1iboA13 PHE 3 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 1iboA13 PHE 3 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1iboA13 PHE 3 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 1iboA13 GLY 4 H 0.22 0.02 -0.23 -0.55 8.43 7.89 1iboA13 GLY 4 HA2 0.13 0.07 0.42 -0.51 4.01 4.12 1iboA13 GLY 4 HA3 0.09 0.05 0.25 -0.51 4.01 3.90 1iboA13 ALA 5 H 0.06 0.56 -0.14 -0.55 8.40 8.33 1iboA13 ALA 5 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1iboA13 ALA 5 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1iboA13 ILE 6 H -0.00 0.52 -0.07 -0.55 8.25 8.15 1iboA13 ILE 6 HA 0.11 0.04 0.42 -0.75 4.18 4.00 1iboA13 ILE 6 HB -0.17 0.05 0.26 -0.04 1.89 2.00 1iboA13 ILE 6 HG13 -0.04 0.01 0.04 -0.04 1.21 1.18 1iboA13 ILE 6 HG23 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1iboA13 ILE 6 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.63 1iboA13 ILE 6 HG12 -0.04 0.00 0.02 -0.04 1.49 1.42 1iboA13 ALA 7 H -0.10 0.70 0.09 -0.55 8.40 8.54 1iboA13 ALA 7 HA -0.13 0.01 0.42 -0.75 4.34 3.88 1iboA13 ALA 7 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 1iboA13 GLY 8 H 0.03 0.57 -0.31 -0.55 8.43 8.17 1iboA13 GLY 8 HA2 -0.00 0.01 0.51 -0.51 4.01 4.01 1iboA13 GLY 8 HA3 0.04 0.05 0.30 -0.51 4.01 3.90 1iboA13 PHE 9 H 0.20 0.64 0.02 -0.55 8.34 8.64 1iboA13 PHE 9 HA 0.06 0.18 0.51 -0.75 4.62 4.62 1iboA13 PHE 9 HB3 0.03 0.13 0.28 -0.04 3.06 3.46 1iboA13 PHE 9 HD2 0.10 0.11 -0.03 -0.04 7.28 7.43 1iboA13 PHE 9 HE2 0.21 0.08 -0.09 -0.04 7.38 7.54 1iboA13 PHE 9 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1iboA13 PHE 9 HB2 0.05 -0.04 0.16 -0.04 3.15 3.27 1iboA13 ILE 10 H -0.10 0.34 -0.59 -0.55 8.25 7.35 1iboA13 ILE 10 HA -0.67 -0.05 0.22 -0.75 4.18 2.92 1iboA13 ILE 10 HB -0.25 0.08 0.15 -0.04 1.89 1.83 1iboA13 ILE 10 HG13 -1.53 -0.06 0.04 -0.04 1.21 -0.38 1iboA13 ILE 10 HG23 -0.41 -0.00 -0.04 -0.04 0.93 0.43 1iboA13 ILE 10 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1iboA13 ILE 10 HG12 -0.51 -0.04 0.00 -0.04 1.49 0.90 1iboA13 GLU 11 H -0.17 0.48 -0.53 -0.55 8.60 7.83 1iboA13 GLU 11 HA -0.14 0.06 0.70 -0.75 4.29 4.15 1iboA13 GLU 11 HB3 -0.07 -0.06 0.16 -0.04 1.99 1.97 1iboA13 GLU 11 HG3 -0.23 0.01 -0.29 -0.04 2.34 1.79 1iboA13 GLU 11 HB2 -0.09 0.13 0.06 -0.04 2.09 2.15 1iboA13 GLU 11 HG2 -0.18 -0.00 0.01 -0.04 2.34 2.13 1iboA13 ASN 12 H -0.07 0.57 -0.20 -0.55 8.53 8.28 1iboA13 ASN 12 HA 0.04 0.08 0.90 -0.75 4.76 5.03 1iboA13 ASN 12 HB3 0.07 0.00 -0.02 -0.04 2.79 2.80 1iboA13 ASN 12 HD21 0.03 0.07 0.04 -0.04 7.03 7.13 1iboA13 ASN 12 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.69 1iboA13 ASN 12 HB2 0.02 0.05 -0.27 -0.04 2.88 2.64 1iboA13 GLY 13 H 0.06 0.16 0.12 -0.55 8.43 8.23 1iboA13 GLY 13 HA2 0.08 0.01 0.36 -0.51 4.01 3.94 1iboA13 GLY 13 HA3 0.18 0.09 0.69 -0.51 4.01 4.46 1iboA13 TRP 14 H 0.05 -0.07 -0.35 -0.55 7.97 7.05 1iboA13 TRP 14 HA -0.93 0.11 0.28 -0.75 4.62 3.33 1iboA13 TRP 14 HB3 -0.20 -0.09 -0.16 -0.04 3.23 2.73 1iboA13 TRP 14 HD1 -0.11 -0.03 -0.12 -0.04 7.22 6.92 1iboA13 TRP 14 HE1 -0.07 -0.02 -0.07 -0.04 10.20 9.99 1iboA13 TRP 14 HE3 -0.88 0.10 -0.10 -0.04 7.59 6.67 1iboA13 TRP 14 HZ2 -0.04 0.01 -0.15 -0.04 7.44 7.21 1iboA13 TRP 14 HZ3 0.07 -0.00 -0.04 -0.04 7.13 7.11 1iboA13 TRP 14 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 1iboA13 TRP 14 HB2 -0.42 0.11 -0.27 -0.04 3.23 2.61 1iboA13 GLU 15 H -2.09 0.21 -0.04 -0.55 8.60 6.13 1iboA13 GLU 15 HA -0.64 0.01 0.65 -0.75 4.29 3.57 1iboA13 GLU 15 HB3 -0.36 0.01 0.11 -0.04 1.99 1.70 1iboA13 GLU 15 HG3 -0.24 -0.02 0.02 -0.04 2.34 2.05 1iboA13 GLU 15 HB2 -0.24 0.17 -0.18 -0.04 2.09 1.80 1iboA13 GLU 15 HG2 -0.30 -0.02 -0.11 -0.04 2.34 1.88 1iboA13 GLY 16 H -0.81 -0.05 0.11 -0.55 8.43 7.12 1iboA13 GLY 16 HA2 -0.26 0.07 0.16 -0.51 4.01 3.47 1iboA13 GLY 16 HA3 -0.36 0.20 0.72 -0.51 4.01 4.07 1iboA13 MET 17 H 0.07 -0.03 0.14 -0.55 8.47 8.10 1iboA13 MET 17 HA 0.15 0.25 0.78 -0.75 4.52 4.96 1iboA13 MET 17 HB3 0.42 0.04 0.00 -0.04 2.03 2.46 1iboA13 MET 17 HG3 0.57 -0.10 -0.02 -0.04 2.56 2.97 1iboA13 MET 17 HE3 0.03 0.01 0.02 -0.04 2.10 2.12 1iboA13 MET 17 HB2 0.16 0.04 0.18 -0.04 2.15 2.49 1iboA13 MET 17 HG2 0.18 0.09 0.01 -0.04 2.63 2.87 1iboA13 ILE 18 H -0.04 -0.08 -0.00 -0.55 8.25 7.57 1iboA13 ILE 18 HA 0.03 0.24 0.34 -0.75 4.18 4.04 1iboA13 ILE 18 HB -0.06 0.02 0.11 -0.04 1.89 1.92 1iboA13 ILE 18 HG13 0.13 0.04 -0.15 -0.04 1.21 1.18 1iboA13 ILE 18 HG23 0.01 0.02 0.04 -0.04 0.93 0.96 1iboA13 ILE 18 HD13 -0.20 -0.09 -0.11 -0.04 0.88 0.44 1iboA13 ILE 18 HG12 0.03 0.11 -0.05 -0.04 1.49 1.55 1iboA13 ASP 19 H 0.01 0.35 -0.75 -0.55 8.40 7.45 1iboA13 ASP 19 HA -0.02 0.07 0.49 -0.75 4.63 4.41 1iboA13 ASP 19 HB3 0.00 0.06 0.02 -0.04 2.70 2.75 1iboA13 ASP 19 HB2 -0.02 -0.04 -0.12 -0.04 2.71 2.48 1iboA13 GLY 20 H -0.01 0.27 0.10 -0.55 8.43 8.24 1iboA13 GLY 20 HA2 -0.01 0.03 0.10 -0.51 4.01 3.62 1iboA13 GLY 20 HA3 -0.00 0.21 0.57 -0.51 4.01 4.28