============================================================================= 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 -1.887 -7.422 -1.492 -99.200 -91.000 TRP 14 1.040 5.459 5.918 -7.402 -99.200 -91.000 TRP6 14 1.020 3.882 7.644 -7.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrdA19 GLY 1 HA2 0.04 0.04 0.20 -0.51 4.01 3.78 2jrdA19 GLY 1 HA3 0.03 0.06 0.15 -0.51 4.01 3.74 2jrdA19 LEU 2 H 0.07 0.24 0.14 -0.55 8.37 8.27 2jrdA19 LEU 2 HA 0.04 0.12 0.57 -0.75 4.35 4.32 2jrdA19 LEU 2 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 2jrdA19 LEU 2 HB3 0.08 0.01 0.10 -0.04 1.64 1.79 2jrdA19 LEU 2 HG 0.02 -0.06 0.08 -0.04 1.64 1.63 2jrdA19 LEU 2 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2jrdA19 LEU 2 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 2jrdA19 PHE 3 H 0.23 0.22 0.03 -0.55 8.34 8.26 2jrdA19 PHE 3 HA 0.01 0.04 0.35 -0.75 4.62 4.26 2jrdA19 PHE 3 HB2 0.01 0.01 0.12 -0.04 3.15 3.25 2jrdA19 PHE 3 HB3 0.01 0.08 -0.09 -0.04 3.06 3.02 2jrdA19 PHE 3 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.22 2jrdA19 PHE 3 HE2 0.01 0.02 -0.00 -0.04 7.38 7.37 2jrdA19 PHE 3 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 2jrdA19 GLY 4 H 0.12 0.15 -0.97 -0.55 8.43 7.19 2jrdA19 GLY 4 HA2 0.09 0.09 0.48 -0.51 4.01 4.16 2jrdA19 GLY 4 HA3 0.07 0.10 0.21 -0.51 4.01 3.88 2jrdA19 ALA 5 H 0.03 0.52 -0.01 -0.55 8.40 8.39 2jrdA19 ALA 5 HA 0.01 0.12 0.65 -0.75 4.34 4.36 2jrdA19 ALA 5 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 2jrdA19 ILE 6 H -0.04 0.56 0.03 -0.55 8.25 8.25 2jrdA19 ILE 6 HA -0.06 0.02 0.35 -0.75 4.18 3.74 2jrdA19 ILE 6 HB -0.27 0.17 0.07 -0.04 1.89 1.81 2jrdA19 ILE 6 HG12 -0.07 -0.02 -0.00 -0.04 1.49 1.36 2jrdA19 ILE 6 HG13 -0.08 0.16 -0.17 -0.04 1.21 1.08 2jrdA19 ILE 6 HG23 -0.16 -0.02 -0.02 -0.04 0.93 0.69 2jrdA19 ILE 6 HD13 -0.18 -0.00 -0.04 -0.04 0.88 0.62 2jrdA19 ALA 7 H -0.06 0.29 -0.62 -0.55 8.40 7.46 2jrdA19 ALA 7 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 2jrdA19 ALA 7 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 2jrdA19 GLY 8 H -0.01 0.70 -0.34 -0.55 8.43 8.24 2jrdA19 GLY 8 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 2jrdA19 GLY 8 HA3 0.00 0.06 0.33 -0.51 4.01 3.90 2jrdA19 ALA 9 H -0.01 0.42 -0.10 -0.55 8.40 8.16 2jrdA19 ALA 9 HA 0.00 0.13 0.67 -0.75 4.34 4.39 2jrdA19 ALA 9 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2jrdA19 ILE 10 H -0.00 0.78 0.08 -0.55 8.25 8.55 2jrdA19 ILE 10 HA 0.05 -0.09 0.37 -0.75 4.18 3.76 2jrdA19 ILE 10 HB 0.01 0.21 0.15 -0.04 1.89 2.23 2jrdA19 ILE 10 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.32 2jrdA19 ILE 10 HG13 -0.06 0.07 -0.50 -0.04 1.21 0.67 2jrdA19 ILE 10 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.88 2jrdA19 ILE 10 HD13 -0.08 0.00 -0.05 -0.04 0.88 0.71 2jrdA19 GLU 11 H 0.06 0.30 -0.91 -0.55 8.60 7.51 2jrdA19 GLU 11 HA 0.19 0.02 0.34 -0.75 4.29 4.09 2jrdA19 GLU 11 HB2 0.06 0.30 0.08 -0.04 2.09 2.49 2jrdA19 GLU 11 HB3 0.09 -0.03 -0.01 -0.04 1.99 1.99 2jrdA19 GLU 11 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 2jrdA19 GLU 11 HG3 0.05 -0.00 0.06 -0.04 2.34 2.41 2jrdA19 ASN 12 H 0.06 0.91 -0.13 -0.55 8.53 8.82 2jrdA19 ASN 12 HA -0.16 0.19 0.96 -0.75 4.76 4.99 2jrdA19 ASN 12 HB2 -0.12 -0.04 0.12 -0.04 2.88 2.79 2jrdA19 ASN 12 HB3 -0.05 0.03 -0.04 -0.04 2.79 2.69 2jrdA19 ASN 12 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.98 2jrdA19 ASN 12 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 2jrdA19 GLY 13 H 0.05 0.30 0.10 -0.55 8.43 8.34 2jrdA19 GLY 13 HA2 -0.04 0.08 0.39 -0.51 4.01 3.94 2jrdA19 GLY 13 HA3 0.02 0.01 0.21 -0.51 4.01 3.74 2jrdA19 TRP 14 H 0.26 0.43 -0.19 -0.55 7.97 7.93 2jrdA19 TRP 14 HA -0.01 0.04 0.41 -0.75 4.62 4.30 2jrdA19 TRP 14 HB2 -0.01 -0.00 0.05 -0.04 3.23 3.23 2jrdA19 TRP 14 HB3 -0.01 0.20 0.08 -0.04 3.23 3.45 2jrdA19 TRP 14 HD1 -0.01 -0.04 -0.24 -0.04 7.22 6.89 2jrdA19 TRP 14 HE1 -0.00 0.02 -0.12 -0.04 10.20 10.05 2jrdA19 TRP 14 HE3 -0.01 0.11 -0.08 -0.04 7.59 7.56 2jrdA19 TRP 14 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 2jrdA19 TRP 14 HZ3 -0.01 0.14 0.11 -0.04 7.13 7.34 2jrdA19 TRP 14 HH2 -0.00 -0.02 0.02 -0.04 7.19 7.14 2jrdA19 GLU 15 H -0.63 0.23 -0.47 -0.55 8.60 7.19 2jrdA19 GLU 15 HA -0.95 0.02 0.27 -0.75 4.29 2.88 2jrdA19 GLU 15 HB2 -0.59 0.16 0.17 -0.04 2.09 1.79 2jrdA19 GLU 15 HB3 -0.31 0.01 -0.03 -0.04 1.99 1.62 2jrdA19 GLU 15 HG2 -0.31 -0.03 0.06 -0.04 2.34 2.03 2jrdA19 GLU 15 HG3 -0.65 -0.03 0.09 -0.04 2.34 1.72 2jrdA19 GLY 16 H -0.13 0.36 -0.86 -0.55 8.43 7.25 2jrdA19 GLY 16 HA2 -0.07 0.04 0.51 -0.51 4.01 3.97 2jrdA19 GLY 16 HA3 -0.05 0.06 0.29 -0.51 4.01 3.81 2jrdA19 MET 17 H 0.04 0.32 0.08 -0.55 8.47 8.36 2jrdA19 MET 17 HA 0.04 -0.02 0.39 -0.75 4.52 4.18 2jrdA19 MET 17 HB2 0.18 0.04 0.18 -0.04 2.15 2.51 2jrdA19 MET 17 HB3 0.13 0.01 0.03 -0.04 2.03 2.16 2jrdA19 MET 17 HG2 0.05 -0.01 0.05 -0.04 2.63 2.68 2jrdA19 MET 17 HG3 0.06 -0.03 0.03 -0.04 2.56 2.57 2jrdA19 MET 17 HE3 0.04 -0.00 0.01 -0.04 2.10 2.10 2jrdA19 ILE 18 H -0.01 0.16 -0.88 -0.55 8.25 6.97 2jrdA19 ILE 18 HA 0.12 0.05 0.39 -0.75 4.18 3.98 2jrdA19 ILE 18 HB -0.09 0.25 0.14 -0.04 1.89 2.15 2jrdA19 ILE 18 HG12 0.41 -0.02 -0.14 -0.04 1.49 1.70 2jrdA19 ILE 18 HG13 -0.27 0.04 -0.22 -0.04 1.21 0.71 2jrdA19 ILE 18 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2jrdA19 ILE 18 HD13 -0.16 -0.02 -0.04 -0.04 0.88 0.61 2jrdA19 ASP 19 H -0.03 0.19 -0.01 -0.55 8.40 8.01 2jrdA19 ASP 19 HA -0.00 -0.01 0.34 -0.75 4.63 4.20 2jrdA19 ASP 19 HB2 -0.03 0.02 0.19 -0.04 2.71 2.84 2jrdA19 ASP 19 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.69 2jrdA19 GLY 20 H 0.00 0.21 -0.21 -0.55 8.43 7.88 2jrdA19 GLY 20 HA2 0.01 0.03 0.19 -0.51 4.01 3.72 2jrdA19 GLY 20 HA3 0.01 -0.01 0.11 -0.51 4.01 3.62