============================================================================= 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 7.173 1.574 -0.428 -99.200 -91.000 TRP6 3 1.020 6.811 -0.717 0.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a13A1 ILE 1 HA 0.05 -0.05 0.14 -0.75 4.18 3.56 1a13A1 ILE 1 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 1a13A1 ILE 1 HG12 0.03 0.01 0.03 -0.04 1.49 1.52 1a13A1 ILE 1 HG13 0.04 -0.02 0.02 -0.04 1.21 1.21 1a13A1 ILE 1 HG23 0.02 0.01 0.03 -0.04 0.93 0.95 1a13A1 ILE 1 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 1a13A1 ASN 2 H 0.14 0.16 -0.06 -0.55 8.53 8.23 1a13A1 ASN 2 HA 0.11 0.03 0.41 -0.75 4.76 4.56 1a13A1 ASN 2 HB2 0.06 0.26 -0.50 -0.04 2.88 2.67 1a13A1 ASN 2 HB3 0.06 -0.34 0.09 -0.04 2.79 2.56 1a13A1 ASN 2 HD21 0.06 0.12 0.14 -0.04 7.03 7.31 1a13A1 ASN 2 HD22 0.04 -0.02 0.08 -0.04 7.74 7.79 1a13A1 TRP 3 H 0.28 0.29 0.13 -0.55 7.97 8.12 1a13A1 TRP 3 HA 0.00 0.12 0.62 -0.75 4.62 4.61 1a13A1 TRP 3 HB2 0.00 0.04 0.13 -0.04 3.23 3.35 1a13A1 TRP 3 HB3 0.00 0.06 0.08 -0.04 3.23 3.33 1a13A1 TRP 3 HD1 0.00 0.03 0.05 -0.04 7.22 7.26 1a13A1 TRP 3 HE1 0.00 0.05 0.04 -0.04 10.20 10.25 1a13A1 TRP 3 HE3 0.00 -0.03 -0.05 -0.04 7.59 7.47 1a13A1 TRP 3 HZ2 0.00 0.05 0.02 -0.04 7.44 7.46 1a13A1 TRP 3 HZ3 0.00 0.05 -0.09 -0.04 7.13 7.05 1a13A1 TRP 3 HH2 0.00 0.06 -0.03 -0.04 7.19 7.17 1a13A1 LYS 4 H 0.08 0.03 -0.60 -0.55 8.42 7.37 1a13A1 LYS 4 HA -0.11 0.29 0.87 -0.75 4.32 4.62 1a13A1 LYS 4 HB2 0.02 0.05 -0.06 -0.04 1.87 1.84 1a13A1 LYS 4 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 1a13A1 LYS 4 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 1a13A1 LYS 4 HG3 -0.04 0.02 0.11 -0.04 1.46 1.51 1a13A1 LYS 4 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.67 1a13A1 LYS 4 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1a13A1 LYS 4 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1a13A1 LYS 4 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1a13A1 GLY 5 H 0.00 0.12 -0.06 -0.55 8.43 7.94 1a13A1 GLY 5 HA2 -0.04 0.22 0.87 -0.51 4.01 4.54 1a13A1 GLY 5 HA3 -0.01 0.15 0.35 -0.51 4.01 3.99 1a13A1 ILE 6 H -0.13 -0.12 -0.26 -0.55 8.25 7.19 1a13A1 ILE 6 HA -0.06 0.13 0.79 -0.75 4.18 4.29 1a13A1 ILE 6 HB 0.13 0.25 0.18 -0.04 1.89 2.41 1a13A1 ILE 6 HG12 0.09 0.04 0.00 -0.04 1.49 1.57 1a13A1 ILE 6 HG13 0.03 0.16 -0.03 -0.04 1.21 1.33 1a13A1 ILE 6 HG23 0.14 0.01 -0.11 -0.04 0.93 0.93 1a13A1 ILE 6 HD13 0.10 -0.05 -0.10 -0.04 0.88 0.79 1a13A1 ALA 7 H -0.49 -0.02 -0.12 -0.55 8.40 7.23 1a13A1 ALA 7 HA -0.88 0.22 0.61 -0.75 4.34 3.54 1a13A1 ALA 7 HB3 -2.30 0.01 0.15 -0.04 1.41 -0.77 1a13A1 ALA 8 H -0.29 -0.37 -0.55 -0.55 8.40 6.64 1a13A1 ALA 8 HA -0.18 0.28 0.76 -0.75 4.34 4.45 1a13A1 ALA 8 HB3 -0.14 0.13 0.01 -0.04 1.41 1.37 1a13A1 MET 9 H -0.14 -0.24 -0.40 -0.55 8.47 7.15 1a13A1 MET 9 HA -0.06 0.20 0.71 -0.75 4.52 4.63 1a13A1 MET 9 HB2 -0.05 0.10 0.12 -0.04 2.15 2.28 1a13A1 MET 9 HB3 -0.05 0.17 -0.12 -0.04 2.03 1.98 1a13A1 MET 9 HG2 -0.03 0.00 0.00 -0.04 2.63 2.57 1a13A1 MET 9 HG3 -0.03 -0.01 0.02 -0.04 2.56 2.49 1a13A1 MET 9 HE3 -0.02 0.00 0.03 -0.04 2.10 2.07 1a13A1 ALA 10 H -0.05 0.33 0.01 -0.55 8.40 8.14 1a13A1 ALA 10 HA -0.03 -0.05 0.26 -0.75 4.34 3.76 1a13A1 ALA 10 HB3 -0.02 0.04 0.09 -0.04 1.41 1.49 1a13A1 LYS 11 H -0.11 -0.20 -1.01 -0.55 8.42 6.54 1a13A1 LYS 11 HA -0.07 0.09 0.37 -0.75 4.32 3.95 1a13A1 LYS 11 HB2 -0.22 0.22 0.08 -0.04 1.87 1.90 1a13A1 LYS 11 HB3 -0.21 -0.22 -0.70 -0.04 1.79 0.62 1a13A1 LYS 11 HG2 -0.19 0.08 -0.09 -0.04 1.46 1.21 1a13A1 LYS 11 HG3 -0.10 0.04 -0.29 -0.04 1.46 1.07 1a13A1 LYS 11 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 1a13A1 LYS 11 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.51 1a13A1 LYS 11 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.87 1a13A1 LYS 11 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 1a13A1 LYS 12 H -0.10 -0.12 -0.72 -0.55 8.42 6.93 1a13A1 LYS 12 HA -0.05 0.17 0.80 -0.75 4.32 4.49 1a13A1 LYS 12 HB2 -0.08 -0.07 -0.03 -0.04 1.87 1.65 1a13A1 LYS 12 HB3 -0.07 0.24 0.22 -0.04 1.79 2.14 1a13A1 LYS 12 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.29 1a13A1 LYS 12 HG3 -0.04 0.03 -0.09 -0.04 1.46 1.32 1a13A1 LYS 12 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.57 1a13A1 LYS 12 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 1a13A1 LYS 12 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 1a13A1 LYS 12 HE3 -0.03 0.11 0.07 -0.04 2.99 3.09 1a13A1 LEU 13 H -0.06 0.22 0.25 -0.55 8.37 8.24 1a13A1 LEU 13 HA -0.03 0.03 0.38 -0.75 4.35 3.98 1a13A1 LEU 13 HB2 -0.04 -0.30 0.16 -0.04 1.64 1.42 1a13A1 LEU 13 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.57 1a13A1 LEU 13 HG -0.04 0.08 0.12 -0.04 1.64 1.77 1a13A1 LEU 13 HD13 -0.03 -0.04 0.02 -0.04 0.93 0.83 1a13A1 LEU 13 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 1a13A1 LEU 14 H -0.03 -0.10 -0.63 -0.55 8.37 7.07 1a13A1 LEU 14 HA -0.02 0.16 0.35 -0.75 4.35 4.09 1a13A1 LEU 14 HB2 -0.02 -0.14 -0.05 -0.04 1.64 1.39 1a13A1 LEU 14 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 1a13A1 LEU 14 HG -0.01 0.03 -0.18 -0.04 1.64 1.43 1a13A1 LEU 14 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1a13A1 LEU 14 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83