============================================================================= 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 7.077 1.043 -0.804 -99.200 -91.000 TRP6 3 1.020 6.562 -1.230 -0.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a13A13 ILE 1 HA 0.05 0.01 0.17 -0.75 4.18 3.66 1a13A13 ILE 1 HB 0.03 0.01 0.08 -0.04 1.89 1.97 1a13A13 ILE 1 HG12 0.03 -0.06 -0.04 -0.04 1.49 1.38 1a13A13 ILE 1 HG13 0.04 -0.01 -0.40 -0.04 1.21 0.79 1a13A13 ILE 1 HG23 0.03 0.00 0.03 -0.04 0.93 0.95 1a13A13 ILE 1 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1a13A13 ASN 2 H 0.08 0.17 0.05 -0.55 8.53 8.28 1a13A13 ASN 2 HA 0.11 0.29 0.85 -0.75 4.76 5.25 1a13A13 ASN 2 HB2 0.07 -0.13 0.14 -0.04 2.88 2.91 1a13A13 ASN 2 HB3 0.10 -0.15 0.25 -0.04 2.79 2.95 1a13A13 ASN 2 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 1a13A13 ASN 2 HD22 0.04 0.05 -0.04 -0.04 7.74 7.74 1a13A13 TRP 3 H 0.22 0.11 0.23 -0.55 7.97 7.98 1a13A13 TRP 3 HA 0.00 0.27 0.94 -0.75 4.62 5.08 1a13A13 TRP 3 HB2 0.00 0.10 -0.06 -0.04 3.23 3.23 1a13A13 TRP 3 HB3 0.00 0.03 0.04 -0.04 3.23 3.25 1a13A13 TRP 3 HD1 0.00 0.02 -0.01 -0.04 7.22 7.19 1a13A13 TRP 3 HE1 0.00 0.05 0.02 -0.04 10.20 10.23 1a13A13 TRP 3 HE3 0.00 0.15 0.14 -0.04 7.59 7.83 1a13A13 TRP 3 HZ2 0.00 0.05 0.02 -0.04 7.44 7.46 1a13A13 TRP 3 HZ3 0.00 0.05 -0.05 -0.04 7.13 7.08 1a13A13 TRP 3 HH2 0.00 0.05 -0.02 -0.04 7.19 7.18 1a13A13 LYS 4 H 0.07 0.06 0.20 -0.55 8.42 8.20 1a13A13 LYS 4 HA -0.20 0.26 0.86 -0.75 4.32 4.48 1a13A13 LYS 4 HB2 0.01 -0.02 0.14 -0.04 1.87 1.95 1a13A13 LYS 4 HB3 -0.03 0.08 0.09 -0.04 1.79 1.89 1a13A13 LYS 4 HG2 -0.07 0.04 0.08 -0.04 1.46 1.46 1a13A13 LYS 4 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.37 1a13A13 LYS 4 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1a13A13 LYS 4 HD3 -0.02 0.04 0.02 -0.04 1.68 1.69 1a13A13 LYS 4 HE2 0.01 0.04 0.00 -0.04 2.99 3.01 1a13A13 LYS 4 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1a13A13 GLY 5 H -0.03 0.06 -0.13 -0.55 8.43 7.79 1a13A13 GLY 5 HA2 -0.05 0.27 0.86 -0.51 4.01 4.58 1a13A13 GLY 5 HA3 -0.02 0.14 0.31 -0.51 4.01 3.93 1a13A13 ILE 6 H -0.16 -0.15 -0.30 -0.55 8.25 7.08 1a13A13 ILE 6 HA -0.08 0.09 0.83 -0.75 4.18 4.27 1a13A13 ILE 6 HB 0.07 0.02 -0.08 -0.04 1.89 1.85 1a13A13 ILE 6 HG12 0.06 0.06 0.01 -0.04 1.49 1.58 1a13A13 ILE 6 HG13 0.00 0.05 0.09 -0.04 1.21 1.31 1a13A13 ILE 6 HG23 0.08 0.03 -0.14 -0.04 0.93 0.86 1a13A13 ILE 6 HD13 0.06 0.03 -0.12 -0.04 0.88 0.81 1a13A13 ALA 7 H -0.58 -0.01 -0.09 -0.55 8.40 7.17 1a13A13 ALA 7 HA -0.77 0.23 0.65 -0.75 4.34 3.70 1a13A13 ALA 7 HB3 -2.19 0.01 0.17 -0.04 1.41 -0.64 1a13A13 ALA 8 H -0.32 -0.29 -0.34 -0.55 8.40 6.90 1a13A13 ALA 8 HA -0.17 0.31 0.84 -0.75 4.34 4.56 1a13A13 ALA 8 HB3 -0.14 0.10 0.07 -0.04 1.41 1.40 1a13A13 MET 9 H -0.16 -0.20 -0.44 -0.55 8.47 7.13 1a13A13 MET 9 HA -0.07 0.10 0.73 -0.75 4.52 4.53 1a13A13 MET 9 HB2 -0.07 0.08 -0.16 -0.04 2.15 1.95 1a13A13 MET 9 HB3 -0.05 0.09 0.05 -0.04 2.03 2.08 1a13A13 MET 9 HG2 -0.05 0.03 -0.05 -0.04 2.63 2.51 1a13A13 MET 9 HG3 -0.05 0.03 0.12 -0.04 2.56 2.62 1a13A13 MET 9 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 1a13A13 ALA 10 H -0.08 0.28 -0.07 -0.55 8.40 7.98 1a13A13 ALA 10 HA -0.04 -0.01 0.28 -0.75 4.34 3.82 1a13A13 ALA 10 HB3 -0.04 0.05 0.15 -0.04 1.41 1.53 1a13A13 LYS 11 H -0.14 -0.26 -1.30 -0.55 8.42 6.17 1a13A13 LYS 11 HA -0.07 0.11 0.41 -0.75 4.32 4.01 1a13A13 LYS 11 HB2 -0.20 -0.04 -0.05 -0.04 1.87 1.53 1a13A13 LYS 11 HB3 -0.19 -0.14 -0.73 -0.04 1.79 0.70 1a13A13 LYS 11 HG2 -0.12 0.02 -0.01 -0.04 1.46 1.31 1a13A13 LYS 11 HG3 -0.08 0.00 -0.36 -0.04 1.46 0.97 1a13A13 LYS 11 HD2 -0.05 0.07 0.09 -0.04 1.69 1.76 1a13A13 LYS 11 HD3 -0.06 -0.05 0.00 -0.04 1.68 1.54 1a13A13 LYS 11 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1a13A13 LYS 11 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1a13A13 LYS 12 H -0.09 -0.16 -0.75 -0.55 8.42 6.87 1a13A13 LYS 12 HA -0.05 0.12 0.69 -0.75 4.32 4.34 1a13A13 LYS 12 HB2 -0.07 -0.01 0.16 -0.04 1.87 1.91 1a13A13 LYS 12 HB3 -0.05 -0.14 0.28 -0.04 1.79 1.84 1a13A13 LYS 12 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 1a13A13 LYS 12 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1a13A13 LYS 12 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.59 1a13A13 LYS 12 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1a13A13 LYS 12 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.91 1a13A13 LYS 12 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1a13A13 LEU 13 H -0.05 -0.00 0.28 -0.55 8.37 8.05 1a13A13 LEU 13 HA -0.03 0.01 0.31 -0.75 4.35 3.89 1a13A13 LEU 13 HB2 -0.04 -0.34 0.03 -0.04 1.64 1.25 1a13A13 LEU 13 HB3 -0.03 0.04 -0.13 -0.04 1.64 1.48 1a13A13 LEU 13 HG -0.03 -0.04 0.02 -0.04 1.64 1.55 1a13A13 LEU 13 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1a13A13 LEU 13 HD23 -0.03 0.01 0.05 -0.04 0.89 0.88 1a13A13 LEU 14 H -0.04 0.01 -0.75 -0.55 8.37 7.05 1a13A13 LEU 14 HA -0.02 0.10 0.36 -0.75 4.35 4.03 1a13A13 LEU 14 HB2 -0.02 -0.14 -0.04 -0.04 1.64 1.40 1a13A13 LEU 14 HB3 -0.02 0.13 0.12 -0.04 1.64 1.83 1a13A13 LEU 14 HG -0.01 0.06 0.03 -0.04 1.64 1.68 1a13A13 LEU 14 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.83 1a13A13 LEU 14 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85