============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 -2.432 -7.822 -0.955 -99.200 -91.000 TRP 14 1.040 5.555 5.689 -7.315 -99.200 -91.000 TRP6 14 1.020 3.948 7.383 -7.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrdA13 GLY 1 HA2 0.04 0.04 0.20 -0.51 4.01 3.78 2jrdA13 GLY 1 HA3 0.03 0.06 0.15 -0.51 4.01 3.74 2jrdA13 LEU 2 H 0.07 0.24 0.14 -0.55 8.37 8.27 2jrdA13 LEU 2 HA 0.04 0.14 0.61 -0.75 4.35 4.39 2jrdA13 LEU 2 HB2 0.05 0.06 0.16 -0.04 1.64 1.86 2jrdA13 LEU 2 HB3 0.07 0.02 0.09 -0.04 1.64 1.78 2jrdA13 LEU 2 HG 0.01 -0.05 0.09 -0.04 1.64 1.65 2jrdA13 LEU 2 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2jrdA13 LEU 2 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2jrdA13 PHE 3 H 0.22 0.21 0.05 -0.55 8.34 8.28 2jrdA13 PHE 3 HA 0.01 0.05 0.36 -0.75 4.62 4.28 2jrdA13 PHE 3 HB2 0.01 0.01 0.13 -0.04 3.15 3.26 2jrdA13 PHE 3 HB3 0.01 0.08 -0.08 -0.04 3.06 3.02 2jrdA13 PHE 3 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.23 2jrdA13 PHE 3 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 2jrdA13 PHE 3 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 2jrdA13 GLY 4 H 0.13 0.13 -0.93 -0.55 8.43 7.21 2jrdA13 GLY 4 HA2 0.10 0.09 0.48 -0.51 4.01 4.17 2jrdA13 GLY 4 HA3 0.07 0.10 0.20 -0.51 4.01 3.87 2jrdA13 ALA 5 H 0.03 0.48 -0.07 -0.55 8.40 8.29 2jrdA13 ALA 5 HA 0.01 0.11 0.64 -0.75 4.34 4.35 2jrdA13 ALA 5 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 2jrdA13 ILE 6 H -0.04 0.53 0.00 -0.55 8.25 8.19 2jrdA13 ILE 6 HA -0.06 0.02 0.35 -0.75 4.18 3.74 2jrdA13 ILE 6 HB -0.26 0.16 0.07 -0.04 1.89 1.82 2jrdA13 ILE 6 HG12 -0.08 -0.02 0.00 -0.04 1.49 1.35 2jrdA13 ILE 6 HG13 -0.10 0.16 -0.12 -0.04 1.21 1.11 2jrdA13 ILE 6 HG23 -0.16 -0.01 -0.03 -0.04 0.93 0.68 2jrdA13 ILE 6 HD13 -0.27 -0.00 -0.03 -0.04 0.88 0.54 2jrdA13 ALA 7 H -0.03 0.28 -0.62 -0.55 8.40 7.48 2jrdA13 ALA 7 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 2jrdA13 ALA 7 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 2jrdA13 GLY 8 H 0.00 0.57 -0.31 -0.55 8.43 8.14 2jrdA13 GLY 8 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 2jrdA13 GLY 8 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 2jrdA13 ALA 9 H -0.01 0.41 -0.22 -0.55 8.40 8.04 2jrdA13 ALA 9 HA 0.00 0.13 0.67 -0.75 4.34 4.39 2jrdA13 ALA 9 HB3 -0.02 0.02 0.08 -0.04 1.41 1.46 2jrdA13 ILE 10 H 0.01 0.62 0.07 -0.55 8.25 8.40 2jrdA13 ILE 10 HA 0.06 -0.08 0.39 -0.75 4.18 3.79 2jrdA13 ILE 10 HB 0.03 0.21 0.19 -0.04 1.89 2.28 2jrdA13 ILE 10 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.37 2jrdA13 ILE 10 HG13 -0.04 0.12 -0.36 -0.04 1.21 0.89 2jrdA13 ILE 10 HG23 0.08 -0.00 -0.06 -0.04 0.93 0.90 2jrdA13 ILE 10 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 2jrdA13 GLU 11 H 0.07 0.32 -0.88 -0.55 8.60 7.56 2jrdA13 GLU 11 HA 0.20 0.02 0.33 -0.75 4.29 4.09 2jrdA13 GLU 11 HB2 0.07 0.17 0.07 -0.04 2.09 2.35 2jrdA13 GLU 11 HB3 0.11 -0.06 0.07 -0.04 1.99 2.07 2jrdA13 GLU 11 HG2 0.07 -0.07 0.03 -0.04 2.34 2.33 2jrdA13 GLU 11 HG3 0.05 0.17 0.06 -0.04 2.34 2.58 2jrdA13 ASN 12 H 0.06 0.92 -0.14 -0.55 8.53 8.82 2jrdA13 ASN 12 HA -0.19 0.19 0.96 -0.75 4.76 4.96 2jrdA13 ASN 12 HB2 -0.14 -0.04 0.12 -0.04 2.88 2.78 2jrdA13 ASN 12 HB3 -0.04 0.02 -0.05 -0.04 2.79 2.67 2jrdA13 ASN 12 HD21 -0.02 -0.10 0.08 -0.04 7.03 6.95 2jrdA13 ASN 12 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.77 2jrdA13 GLY 13 H 0.05 0.28 0.10 -0.55 8.43 8.31 2jrdA13 GLY 13 HA2 -0.04 0.08 0.40 -0.51 4.01 3.94 2jrdA13 GLY 13 HA3 0.02 0.02 0.22 -0.51 4.01 3.75 2jrdA13 TRP 14 H 0.26 0.44 -0.18 -0.55 7.97 7.95 2jrdA13 TRP 14 HA -0.01 0.07 0.38 -0.75 4.62 4.30 2jrdA13 TRP 14 HB2 -0.01 0.00 0.05 -0.04 3.23 3.24 2jrdA13 TRP 14 HB3 -0.01 0.19 0.08 -0.04 3.23 3.45 2jrdA13 TRP 14 HD1 -0.00 -0.04 -0.22 -0.04 7.22 6.92 2jrdA13 TRP 14 HE1 -0.00 0.00 -0.10 -0.04 10.20 10.06 2jrdA13 TRP 14 HE3 -0.01 0.11 -0.09 -0.04 7.59 7.56 2jrdA13 TRP 14 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 2jrdA13 TRP 14 HZ3 -0.00 0.16 0.13 -0.04 7.13 7.37 2jrdA13 TRP 14 HH2 -0.00 -0.02 0.03 -0.04 7.19 7.15 2jrdA13 GLU 15 H -0.63 0.26 -0.51 -0.55 8.60 7.18 2jrdA13 GLU 15 HA -0.85 0.01 0.32 -0.75 4.29 3.02 2jrdA13 GLU 15 HB2 -0.63 0.18 0.17 -0.04 2.09 1.78 2jrdA13 GLU 15 HB3 -0.32 0.02 -0.02 -0.04 1.99 1.63 2jrdA13 GLU 15 HG2 -0.31 -0.02 0.06 -0.04 2.34 2.02 2jrdA13 GLU 15 HG3 -0.64 -0.04 0.09 -0.04 2.34 1.71 2jrdA13 GLY 16 H -0.13 0.45 -0.65 -0.55 8.43 7.56 2jrdA13 GLY 16 HA2 -0.07 0.02 0.44 -0.51 4.01 3.89 2jrdA13 GLY 16 HA3 -0.05 0.05 0.30 -0.51 4.01 3.80 2jrdA13 MET 17 H 0.02 0.71 -0.16 -0.55 8.47 8.49 2jrdA13 MET 17 HA 0.03 0.18 0.74 -0.75 4.52 4.73 2jrdA13 MET 17 HB2 0.18 0.08 0.11 -0.04 2.15 2.48 2jrdA13 MET 17 HB3 0.10 -0.04 0.06 -0.04 2.03 2.10 2jrdA13 MET 17 HG2 0.05 0.01 -0.02 -0.04 2.63 2.62 2jrdA13 MET 17 HG3 0.05 -0.03 -0.10 -0.04 2.56 2.44 2jrdA13 MET 17 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.08 2jrdA13 ILE 18 H -0.02 0.20 -0.33 -0.55 8.25 7.55 2jrdA13 ILE 18 HA 0.14 0.01 0.36 -0.75 4.18 3.93 2jrdA13 ILE 18 HB -0.12 0.28 0.22 -0.04 1.89 2.23 2jrdA13 ILE 18 HG12 0.44 -0.01 -0.04 -0.04 1.49 1.83 2jrdA13 ILE 18 HG13 -0.24 0.02 -0.18 -0.04 1.21 0.76 2jrdA13 ILE 18 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2jrdA13 ILE 18 HD13 -0.15 -0.01 -0.01 -0.04 0.88 0.67 2jrdA13 ASP 19 H -0.02 0.22 -0.16 -0.55 8.40 7.88 2jrdA13 ASP 19 HA 0.00 -0.05 0.38 -0.75 4.63 4.21 2jrdA13 ASP 19 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 2jrdA13 ASP 19 HB3 -0.01 0.08 0.09 -0.04 2.70 2.82 2jrdA13 GLY 20 H 0.01 0.06 0.14 -0.55 8.43 8.10 2jrdA13 GLY 20 HA2 0.01 0.03 0.18 -0.51 4.01 3.72 2jrdA13 GLY 20 HA3 0.02 0.19 0.24 -0.51 4.01 3.94