============================================================================= 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 -7.622 -3.811 -6.441 -99.200 -91.000 PHE 9 1.000 -0.253 -1.361 3.215 -99.200 -91.000 TRP 14 1.040 4.923 0.327 0.256 -99.200 -91.000 TRP6 14 1.020 4.053 -1.564 -0.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA17 GLY 1 H 0.05 0.00 0.14 -0.55 8.43 8.08 1iboA17 GLY 1 HA2 0.04 0.01 0.21 -0.51 4.01 3.76 1iboA17 GLY 1 HA3 0.06 -0.02 0.16 -0.51 4.01 3.69 1iboA17 LEU 2 H 0.06 0.22 0.11 -0.55 8.37 8.21 1iboA17 LEU 2 HA 0.04 0.13 0.29 -0.75 4.35 4.06 1iboA17 LEU 2 HB3 0.09 -0.02 0.10 -0.04 1.64 1.77 1iboA17 LEU 2 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1iboA17 LEU 2 HD13 0.00 0.02 0.02 -0.04 0.93 0.94 1iboA17 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1iboA17 LEU 2 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 1iboA17 PHE 3 H 0.22 0.12 -0.07 -0.55 8.34 8.06 1iboA17 PHE 3 HA 0.04 0.12 0.34 -0.75 4.62 4.36 1iboA17 PHE 3 HB3 0.02 -0.01 0.03 -0.04 3.06 3.06 1iboA17 PHE 3 HD2 0.02 -0.00 -0.11 -0.04 7.28 7.15 1iboA17 PHE 3 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1iboA17 PHE 3 HZ 0.02 0.04 -0.01 -0.04 7.32 7.32 1iboA17 PHE 3 HB2 0.02 0.01 0.11 -0.04 3.15 3.25 1iboA17 GLY 4 H 0.22 0.01 -0.26 -0.55 8.43 7.85 1iboA17 GLY 4 HA2 0.14 0.07 0.42 -0.51 4.01 4.14 1iboA17 GLY 4 HA3 0.10 0.05 0.25 -0.51 4.01 3.90 1iboA17 ALA 5 H 0.07 0.55 -0.11 -0.55 8.40 8.36 1iboA17 ALA 5 HA 0.06 0.03 0.39 -0.75 4.34 4.07 1iboA17 ALA 5 HB3 0.03 0.02 0.08 -0.04 1.41 1.51 1iboA17 ILE 6 H 0.02 0.51 -0.10 -0.55 8.25 8.13 1iboA17 ILE 6 HA 0.13 0.04 0.43 -0.75 4.18 4.03 1iboA17 ILE 6 HB -0.14 0.06 0.25 -0.04 1.89 2.02 1iboA17 ILE 6 HG13 -0.04 0.02 0.03 -0.04 1.21 1.18 1iboA17 ILE 6 HG23 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1iboA17 ILE 6 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.63 1iboA17 ILE 6 HG12 -0.05 -0.00 0.01 -0.04 1.49 1.41 1iboA17 ALA 7 H -0.03 0.70 0.08 -0.55 8.40 8.60 1iboA17 ALA 7 HA -0.02 -0.00 0.42 -0.75 4.34 3.99 1iboA17 ALA 7 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1iboA17 GLY 8 H 0.07 0.53 -0.36 -0.55 8.43 8.12 1iboA17 GLY 8 HA2 0.03 0.03 0.58 -0.51 4.01 4.14 1iboA17 GLY 8 HA3 0.07 0.04 0.30 -0.51 4.01 3.92 1iboA17 PHE 9 H 0.23 0.67 0.08 -0.55 8.34 8.76 1iboA17 PHE 9 HA 0.07 0.17 0.42 -0.75 4.62 4.53 1iboA17 PHE 9 HB3 0.05 0.12 0.29 -0.04 3.06 3.49 1iboA17 PHE 9 HD2 0.11 0.12 -0.07 -0.04 7.28 7.40 1iboA17 PHE 9 HE2 0.10 0.07 -0.15 -0.04 7.38 7.37 1iboA17 PHE 9 HZ -0.16 -0.01 -0.05 -0.04 7.32 7.07 1iboA17 PHE 9 HB2 0.05 -0.02 0.15 -0.04 3.15 3.28 1iboA17 ILE 10 H 0.03 0.36 -0.59 -0.55 8.25 7.50 1iboA17 ILE 10 HA -0.23 -0.06 0.23 -0.75 4.18 3.36 1iboA17 ILE 10 HB -0.05 0.08 0.11 -0.04 1.89 1.98 1iboA17 ILE 10 HG13 -0.80 -0.05 0.03 -0.04 1.21 0.34 1iboA17 ILE 10 HG23 -0.22 -0.00 -0.06 -0.04 0.93 0.61 1iboA17 ILE 10 HD13 0.23 -0.02 -0.13 -0.04 0.88 0.93 1iboA17 ILE 10 HG12 -0.27 -0.03 -0.01 -0.04 1.49 1.14 1iboA17 GLU 11 H -0.09 0.58 -0.41 -0.55 8.60 8.13 1iboA17 GLU 11 HA -0.13 0.09 0.75 -0.75 4.29 4.25 1iboA17 GLU 11 HB3 -0.06 -0.06 0.15 -0.04 1.99 1.99 1iboA17 GLU 11 HG3 -0.15 -0.01 -0.25 -0.04 2.34 1.89 1iboA17 GLU 11 HB2 -0.06 0.13 0.07 -0.04 2.09 2.19 1iboA17 GLU 11 HG2 -0.14 -0.01 0.01 -0.04 2.34 2.17 1iboA17 ASN 12 H -0.08 0.54 -0.26 -0.55 8.53 8.19 1iboA17 ASN 12 HA 0.02 0.11 0.86 -0.75 4.76 5.00 1iboA17 ASN 12 HB3 0.06 -0.03 0.04 -0.04 2.79 2.81 1iboA17 ASN 12 HD21 0.00 0.49 -0.35 -0.04 7.03 7.14 1iboA17 ASN 12 HD22 0.00 -0.07 -0.11 -0.04 7.74 7.53 1iboA17 ASN 12 HB2 0.08 -0.03 -0.07 -0.04 2.88 2.82 1iboA17 GLY 13 H 0.03 0.19 0.03 -0.55 8.43 8.13 1iboA17 GLY 13 HA2 0.07 0.01 0.31 -0.51 4.01 3.89 1iboA17 GLY 13 HA3 0.15 0.11 0.67 -0.51 4.01 4.42 1iboA17 TRP 14 H -0.11 0.09 -0.22 -0.55 7.97 7.18 1iboA17 TRP 14 HA -0.85 0.02 0.40 -0.75 4.62 3.44 1iboA17 TRP 14 HB3 -0.31 -0.01 -0.08 -0.04 3.23 2.79 1iboA17 TRP 14 HD1 -0.11 0.03 -0.33 -0.04 7.22 6.76 1iboA17 TRP 14 HE1 -0.06 -0.22 -0.08 -0.04 10.20 9.80 1iboA17 TRP 14 HE3 -0.47 0.05 -0.11 -0.04 7.59 7.02 1iboA17 TRP 14 HZ2 -0.02 -0.00 -0.21 -0.04 7.44 7.16 1iboA17 TRP 14 HZ3 0.06 0.00 -0.08 -0.04 7.13 7.08 1iboA17 TRP 14 HH2 0.00 0.02 -0.08 -0.04 7.19 7.09 1iboA17 TRP 14 HB2 -0.74 0.08 -0.00 -0.04 3.23 2.53 1iboA17 GLU 15 H -1.19 0.15 -0.03 -0.55 8.60 6.98 1iboA17 GLU 15 HA -0.55 -0.12 0.15 -0.75 4.29 3.01 1iboA17 GLU 15 HB3 -0.19 0.01 0.06 -0.04 1.99 1.82 1iboA17 GLU 15 HG3 -0.05 0.06 -0.01 -0.04 2.34 2.31 1iboA17 GLU 15 HB2 -0.12 0.20 0.02 -0.04 2.09 2.14 1iboA17 GLU 15 HG2 0.00 0.14 0.07 -0.04 2.34 2.51 1iboA17 GLY 16 H -0.49 -0.18 0.14 -0.55 8.43 7.35 1iboA17 GLY 16 HA2 -0.25 0.13 0.12 -0.51 4.01 3.51 1iboA17 GLY 16 HA3 -0.52 0.12 0.51 -0.51 4.01 3.62 1iboA17 MET 17 H 0.17 -0.34 0.20 -0.55 8.47 7.95 1iboA17 MET 17 HA 0.13 0.13 0.48 -0.75 4.52 4.51 1iboA17 MET 17 HB3 0.38 0.03 -0.06 -0.04 2.03 2.34 1iboA17 MET 17 HG3 0.13 0.07 0.14 -0.04 2.56 2.85 1iboA17 MET 17 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 1iboA17 MET 17 HB2 0.43 0.10 -0.32 -0.04 2.15 2.32 1iboA17 MET 17 HG2 0.11 -0.04 0.21 -0.04 2.63 2.87 1iboA17 ILE 18 H 0.22 -0.10 0.07 -0.55 8.25 7.89 1iboA17 ILE 18 HA 0.10 0.22 0.79 -0.75 4.18 4.53 1iboA17 ILE 18 HB 0.28 0.02 0.11 -0.04 1.89 2.26 1iboA17 ILE 18 HG13 0.44 -0.20 -0.33 -0.04 1.21 1.08 1iboA17 ILE 18 HG23 0.06 0.03 0.10 -0.04 0.93 1.08 1iboA17 ILE 18 HD13 -0.15 0.04 -0.02 -0.04 0.88 0.70 1iboA17 ILE 18 HG12 0.07 0.12 -0.11 -0.04 1.49 1.53 1iboA17 ASP 19 H 0.07 0.18 -0.30 -0.55 8.40 7.81 1iboA17 ASP 19 HA 0.02 0.18 0.26 -0.75 4.63 4.34 1iboA17 ASP 19 HB3 0.02 -0.15 -0.09 -0.04 2.70 2.43 1iboA17 ASP 19 HB2 0.00 0.10 0.02 -0.04 2.71 2.80 1iboA17 GLY 20 H 0.03 0.03 -0.30 -0.55 8.43 7.65 1iboA17 GLY 20 HA2 0.01 0.21 0.53 -0.51 4.01 4.25 1iboA17 GLY 20 HA3 0.02 0.04 0.11 -0.51 4.01 3.66