============================================================================= 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 -2.051 -7.614 -1.208 -99.200 -91.000 TRP 14 1.040 5.521 5.896 -7.297 -99.200 -91.000 TRP6 14 1.020 3.906 7.586 -7.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrdA16 GLY 1 HA2 0.04 0.03 0.19 -0.51 4.01 3.75 2jrdA16 GLY 1 HA3 0.03 0.06 0.14 -0.51 4.01 3.74 2jrdA16 LEU 2 H 0.07 0.26 0.14 -0.55 8.37 8.29 2jrdA16 LEU 2 HA 0.03 0.14 0.62 -0.75 4.35 4.40 2jrdA16 LEU 2 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 2jrdA16 LEU 2 HB3 0.04 0.01 0.11 -0.04 1.64 1.76 2jrdA16 LEU 2 HG 0.00 -0.06 0.06 -0.04 1.64 1.60 2jrdA16 LEU 2 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2jrdA16 LEU 2 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2jrdA16 PHE 3 H 0.21 0.21 0.07 -0.55 8.34 8.28 2jrdA16 PHE 3 HA 0.01 0.05 0.35 -0.75 4.62 4.28 2jrdA16 PHE 3 HB2 0.01 0.01 0.14 -0.04 3.15 3.27 2jrdA16 PHE 3 HB3 0.01 0.07 -0.08 -0.04 3.06 3.02 2jrdA16 PHE 3 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 2jrdA16 PHE 3 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 2jrdA16 PHE 3 HZ 0.01 0.03 -0.00 -0.04 7.32 7.31 2jrdA16 GLY 4 H 0.14 0.10 -0.97 -0.55 8.43 7.15 2jrdA16 GLY 4 HA2 0.12 0.09 0.48 -0.51 4.01 4.19 2jrdA16 GLY 4 HA3 0.08 0.09 0.18 -0.51 4.01 3.85 2jrdA16 ALA 5 H 0.05 0.51 -0.05 -0.55 8.40 8.36 2jrdA16 ALA 5 HA 0.02 0.11 0.65 -0.75 4.34 4.37 2jrdA16 ALA 5 HB3 0.01 0.02 0.16 -0.04 1.41 1.57 2jrdA16 ILE 6 H -0.01 0.55 0.01 -0.55 8.25 8.25 2jrdA16 ILE 6 HA -0.04 0.02 0.35 -0.75 4.18 3.76 2jrdA16 ILE 6 HB -0.17 0.16 0.07 -0.04 1.89 1.91 2jrdA16 ILE 6 HG12 -0.09 -0.01 -0.00 -0.04 1.49 1.34 2jrdA16 ILE 6 HG13 -0.10 0.16 -0.16 -0.04 1.21 1.06 2jrdA16 ILE 6 HG23 -0.14 -0.01 -0.04 -0.04 0.93 0.70 2jrdA16 ILE 6 HD13 -0.31 0.00 -0.04 -0.04 0.88 0.49 2jrdA16 ALA 7 H 0.03 0.28 -0.62 -0.55 8.40 7.54 2jrdA16 ALA 7 HA 0.04 -0.02 0.33 -0.75 4.34 3.93 2jrdA16 ALA 7 HB3 0.05 0.08 0.04 -0.04 1.41 1.54 2jrdA16 GLY 8 H 0.02 0.64 -0.32 -0.55 8.43 8.22 2jrdA16 GLY 8 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 2jrdA16 GLY 8 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 2jrdA16 ALA 9 H 0.01 0.42 -0.16 -0.55 8.40 8.12 2jrdA16 ALA 9 HA 0.01 0.13 0.67 -0.75 4.34 4.40 2jrdA16 ALA 9 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2jrdA16 ILE 10 H 0.03 0.71 0.08 -0.55 8.25 8.52 2jrdA16 ILE 10 HA 0.07 -0.08 0.38 -0.75 4.18 3.79 2jrdA16 ILE 10 HB 0.06 0.21 0.17 -0.04 1.89 2.28 2jrdA16 ILE 10 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.38 2jrdA16 ILE 10 HG13 0.00 0.09 -0.44 -0.04 1.21 0.83 2jrdA16 ILE 10 HG23 0.10 -0.00 -0.06 -0.04 0.93 0.92 2jrdA16 ILE 10 HD13 0.02 0.00 -0.06 -0.04 0.88 0.81 2jrdA16 GLU 11 H 0.08 0.31 -0.90 -0.55 8.60 7.55 2jrdA16 GLU 11 HA 0.21 0.02 0.33 -0.75 4.29 4.10 2jrdA16 GLU 11 HB2 0.07 0.29 0.08 -0.04 2.09 2.49 2jrdA16 GLU 11 HB3 0.10 -0.03 -0.02 -0.04 1.99 2.00 2jrdA16 GLU 11 HG2 0.10 -0.04 0.06 -0.04 2.34 2.42 2jrdA16 GLU 11 HG3 0.06 0.01 0.05 -0.04 2.34 2.43 2jrdA16 ASN 12 H 0.07 0.92 -0.14 -0.55 8.53 8.82 2jrdA16 ASN 12 HA -0.19 0.19 0.96 -0.75 4.76 4.97 2jrdA16 ASN 12 HB2 -0.05 0.03 -0.02 -0.04 2.88 2.79 2jrdA16 ASN 12 HB3 -0.04 0.06 0.05 -0.04 2.79 2.83 2jrdA16 ASN 12 HD21 -0.07 0.03 -0.19 -0.04 7.03 6.76 2jrdA16 ASN 12 HD22 -0.11 -0.02 -0.05 -0.04 7.74 7.53 2jrdA16 GLY 13 H 0.06 0.28 0.09 -0.55 8.43 8.31 2jrdA16 GLY 13 HA2 -0.04 0.08 0.40 -0.51 4.01 3.94 2jrdA16 GLY 13 HA3 0.02 0.01 0.22 -0.51 4.01 3.75 2jrdA16 TRP 14 H 0.27 0.44 -0.19 -0.55 7.97 7.94 2jrdA16 TRP 14 HA -0.01 0.06 0.38 -0.75 4.62 4.30 2jrdA16 TRP 14 HB2 -0.00 0.00 0.05 -0.04 3.23 3.24 2jrdA16 TRP 14 HB3 -0.00 0.19 0.08 -0.04 3.23 3.46 2jrdA16 TRP 14 HD1 -0.00 -0.03 -0.24 -0.04 7.22 6.90 2jrdA16 TRP 14 HE1 -0.00 0.01 -0.10 -0.04 10.20 10.06 2jrdA16 TRP 14 HE3 -0.00 0.11 -0.09 -0.04 7.59 7.57 2jrdA16 TRP 14 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 2jrdA16 TRP 14 HZ3 -0.00 0.17 0.13 -0.04 7.13 7.38 2jrdA16 TRP 14 HH2 -0.00 -0.02 0.03 -0.04 7.19 7.15 2jrdA16 GLU 15 H -0.67 0.24 -0.46 -0.55 8.60 7.16 2jrdA16 GLU 15 HA -0.87 0.01 0.31 -0.75 4.29 2.99 2jrdA16 GLU 15 HB2 -0.63 0.20 0.17 -0.04 2.09 1.78 2jrdA16 GLU 15 HB3 -0.33 0.01 -0.03 -0.04 1.99 1.60 2jrdA16 GLU 15 HG2 -0.34 -0.01 0.04 -0.04 2.34 2.00 2jrdA16 GLU 15 HG3 -0.47 -0.05 0.11 -0.04 2.34 1.89 2jrdA16 GLY 16 H -0.14 0.40 -0.67 -0.55 8.43 7.47 2jrdA16 GLY 16 HA2 -0.08 0.02 0.45 -0.51 4.01 3.90 2jrdA16 GLY 16 HA3 -0.05 0.05 0.29 -0.51 4.01 3.79 2jrdA16 MET 17 H 0.02 0.55 -0.10 -0.55 8.47 8.40 2jrdA16 MET 17 HA 0.03 0.14 0.62 -0.75 4.52 4.57 2jrdA16 MET 17 HB2 0.14 0.00 0.15 -0.04 2.15 2.40 2jrdA16 MET 17 HB3 0.13 -0.03 -0.02 -0.04 2.03 2.07 2jrdA16 MET 17 HG2 0.04 0.02 -0.03 -0.04 2.63 2.62 2jrdA16 MET 17 HG3 0.06 -0.06 -0.01 -0.04 2.56 2.52 2jrdA16 MET 17 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 2jrdA16 ILE 18 H -0.01 0.22 -0.45 -0.55 8.25 7.46 2jrdA16 ILE 18 HA 0.14 0.02 0.36 -0.75 4.18 3.94 2jrdA16 ILE 18 HB -0.10 0.29 0.18 -0.04 1.89 2.23 2jrdA16 ILE 18 HG12 0.47 -0.02 -0.07 -0.04 1.49 1.83 2jrdA16 ILE 18 HG13 -0.18 0.06 -0.23 -0.04 1.21 0.83 2jrdA16 ILE 18 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.81 2jrdA16 ILE 18 HD13 -0.26 -0.02 -0.02 -0.04 0.88 0.54 2jrdA16 ASP 19 H -0.02 0.23 -0.18 -0.55 8.40 7.88 2jrdA16 ASP 19 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 2jrdA16 ASP 19 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.74 2jrdA16 ASP 19 HB3 -0.01 0.08 0.15 -0.04 2.70 2.88 2jrdA16 GLY 20 H 0.02 0.20 0.16 -0.55 8.43 8.26 2jrdA16 GLY 20 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 2jrdA16 GLY 20 HA3 0.01 0.23 0.67 -0.51 4.01 4.42