============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 3 1.040 7.421 1.375 -0.558 -99.200 -91.000 TRP6 3 1.020 7.069 -0.988 -0.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a13A14 ILE 1 HA 0.06 -0.28 0.23 -0.75 4.18 3.44 1a13A14 ILE 1 HB 0.03 0.04 0.06 -0.04 1.89 1.98 1a13A14 ILE 1 HG12 0.06 0.07 -0.07 -0.04 1.49 1.50 1a13A14 ILE 1 HG13 0.08 -0.21 -0.04 -0.04 1.21 0.99 1a13A14 ILE 1 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1a13A14 ILE 1 HD13 0.03 0.01 0.00 -0.04 0.88 0.89 1a13A14 ASN 2 H 0.14 -0.26 0.10 -0.55 8.53 7.96 1a13A14 ASN 2 HA 0.09 0.16 0.47 -0.75 4.76 4.73 1a13A14 ASN 2 HB2 0.05 0.09 0.13 -0.04 2.88 3.11 1a13A14 ASN 2 HB3 0.07 0.06 -0.47 -0.04 2.79 2.41 1a13A14 ASN 2 HD21 0.12 0.01 -0.14 -0.04 7.03 6.97 1a13A14 ASN 2 HD22 0.03 0.04 -0.08 -0.04 7.74 7.69 1a13A14 TRP 3 H 0.23 -0.00 0.20 -0.55 7.97 7.85 1a13A14 TRP 3 HA 0.00 0.04 0.43 -0.75 4.62 4.34 1a13A14 TRP 3 HB2 0.00 0.12 -0.45 -0.04 3.23 2.86 1a13A14 TRP 3 HB3 0.00 0.03 0.08 -0.04 3.23 3.30 1a13A14 TRP 3 HD1 0.00 0.01 0.05 -0.04 7.22 7.24 1a13A14 TRP 3 HE1 0.00 0.03 0.03 -0.04 10.20 10.23 1a13A14 TRP 3 HE3 0.00 -0.00 0.03 -0.04 7.59 7.58 1a13A14 TRP 3 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 1a13A14 TRP 3 HZ3 0.00 -0.01 -0.07 -0.04 7.13 7.01 1a13A14 TRP 3 HH2 0.00 0.03 -0.03 -0.04 7.19 7.15 1a13A14 LYS 4 H 0.10 -0.16 0.29 -0.55 8.42 8.10 1a13A14 LYS 4 HA -0.07 0.35 0.91 -0.75 4.32 4.76 1a13A14 LYS 4 HB2 0.05 0.07 -0.09 -0.04 1.87 1.85 1a13A14 LYS 4 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 1a13A14 LYS 4 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 1a13A14 LYS 4 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 1a13A14 LYS 4 HD2 0.00 0.05 0.03 -0.04 1.69 1.74 1a13A14 LYS 4 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1a13A14 LYS 4 HE2 -0.04 -0.06 0.07 -0.04 2.99 2.92 1a13A14 LYS 4 HE3 -0.05 0.05 0.07 -0.04 2.99 3.01 1a13A14 GLY 5 H 0.02 -0.05 0.24 -0.55 8.43 8.09 1a13A14 GLY 5 HA2 -0.03 0.26 0.85 -0.51 4.01 4.58 1a13A14 GLY 5 HA3 0.00 0.18 0.40 -0.51 4.01 4.09 1a13A14 ILE 6 H -0.09 -0.20 -0.29 -0.55 8.25 7.12 1a13A14 ILE 6 HA -0.05 0.24 0.80 -0.75 4.18 4.42 1a13A14 ILE 6 HB 0.12 -0.19 -0.07 -0.04 1.89 1.71 1a13A14 ILE 6 HG12 0.11 0.09 -0.06 -0.04 1.49 1.58 1a13A14 ILE 6 HG13 0.03 0.09 0.08 -0.04 1.21 1.36 1a13A14 ILE 6 HG23 0.09 0.05 -0.16 -0.04 0.93 0.87 1a13A14 ILE 6 HD13 0.05 -0.03 -0.31 -0.04 0.88 0.54 1a13A14 ALA 7 H -0.37 -0.17 -0.15 -0.55 8.40 7.16 1a13A14 ALA 7 HA -0.71 0.28 0.64 -0.75 4.34 3.79 1a13A14 ALA 7 HB3 -2.10 0.11 0.04 -0.04 1.41 -0.58 1a13A14 ALA 8 H -0.23 -0.40 -0.45 -0.55 8.40 6.77 1a13A14 ALA 8 HA -0.16 0.30 0.77 -0.75 4.34 4.50 1a13A14 ALA 8 HB3 -0.11 0.02 0.11 -0.04 1.41 1.39 1a13A14 MET 9 H -0.12 -0.27 -0.36 -0.55 8.47 7.17 1a13A14 MET 9 HA -0.05 0.18 0.69 -0.75 4.52 4.59 1a13A14 MET 9 HB2 -0.04 0.05 0.18 -0.04 2.15 2.30 1a13A14 MET 9 HB3 -0.05 0.09 -0.21 -0.04 2.03 1.81 1a13A14 MET 9 HG2 -0.03 0.01 -0.03 -0.04 2.63 2.54 1a13A14 MET 9 HG3 -0.03 -0.01 0.01 -0.04 2.56 2.49 1a13A14 MET 9 HE3 -0.01 -0.00 0.05 -0.04 2.10 2.10 1a13A14 ALA 10 H -0.06 0.24 -0.04 -0.55 8.40 8.01 1a13A14 ALA 10 HA -0.04 -0.03 0.26 -0.75 4.34 3.78 1a13A14 ALA 10 HB3 -0.04 0.06 0.05 -0.04 1.41 1.45 1a13A14 LYS 11 H -0.11 -0.27 -1.23 -0.55 8.42 6.25 1a13A14 LYS 11 HA -0.09 0.14 0.36 -0.75 4.32 3.98 1a13A14 LYS 11 HB2 -0.22 -0.18 -0.48 -0.04 1.87 0.94 1a13A14 LYS 11 HB3 -0.16 0.10 -0.50 -0.04 1.79 1.19 1a13A14 LYS 11 HG2 -0.17 0.07 -0.02 -0.04 1.46 1.29 1a13A14 LYS 11 HG3 -0.10 0.02 -0.01 -0.04 1.46 1.33 1a13A14 LYS 11 HD2 -0.28 -0.07 0.02 -0.04 1.69 1.31 1a13A14 LYS 11 HD3 -0.13 -0.02 -0.01 -0.04 1.68 1.47 1a13A14 LYS 11 HE2 -0.08 0.08 -0.09 -0.04 2.99 2.87 1a13A14 LYS 11 HE3 -0.11 -0.04 -0.22 -0.04 2.99 2.57 1a13A14 LYS 12 H -0.09 -0.10 -0.79 -0.55 8.42 6.89 1a13A14 LYS 12 HA -0.05 0.16 0.83 -0.75 4.32 4.50 1a13A14 LYS 12 HB2 -0.07 -0.09 0.18 -0.04 1.87 1.85 1a13A14 LYS 12 HB3 -0.05 -0.06 0.17 -0.04 1.79 1.81 1a13A14 LYS 12 HG2 -0.04 0.05 0.07 -0.04 1.46 1.50 1a13A14 LYS 12 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.34 1a13A14 LYS 12 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.56 1a13A14 LYS 12 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1a13A14 LYS 12 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1a13A14 LYS 12 HE3 -0.04 0.01 0.04 -0.04 2.99 2.96 1a13A14 LEU 13 H -0.05 0.20 0.38 -0.55 8.37 8.35 1a13A14 LEU 13 HA -0.03 0.04 0.42 -0.75 4.35 4.03 1a13A14 LEU 13 HB2 -0.03 -0.18 0.25 -0.04 1.64 1.64 1a13A14 LEU 13 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1a13A14 LEU 13 HG -0.02 0.04 0.04 -0.04 1.64 1.66 1a13A14 LEU 13 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1a13A14 LEU 13 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 1a13A14 LEU 14 H -0.03 -0.08 -0.67 -0.55 8.37 7.04 1a13A14 LEU 14 HA -0.02 0.18 0.39 -0.75 4.35 4.15 1a13A14 LEU 14 HB2 -0.02 -0.16 -0.10 -0.04 1.64 1.32 1a13A14 LEU 14 HB3 -0.02 0.04 0.03 -0.04 1.64 1.65 1a13A14 LEU 14 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 1a13A14 LEU 14 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1a13A14 LEU 14 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.60