============================================================================= 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 7.374 2.035 -1.452 -99.200 -91.000 TRP6 3 1.020 7.301 -0.136 -0.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a13A11 ILE 1 HA 0.03 -0.13 0.15 -0.75 4.18 3.47 1a13A11 ILE 1 HB 0.02 0.02 0.14 -0.04 1.89 2.03 1a13A11 ILE 1 HG12 0.01 -0.00 0.02 -0.04 1.49 1.47 1a13A11 ILE 1 HG13 0.02 0.01 0.04 -0.04 1.21 1.23 1a13A11 ILE 1 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1a13A11 ILE 1 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1a13A11 ASN 2 H 0.07 0.04 -0.02 -0.55 8.53 8.07 1a13A11 ASN 2 HA 0.11 0.02 0.46 -0.75 4.76 4.60 1a13A11 ASN 2 HB2 0.11 -0.03 0.01 -0.04 2.88 2.93 1a13A11 ASN 2 HB3 0.07 0.11 0.17 -0.04 2.79 3.09 1a13A11 ASN 2 HD21 0.04 0.02 -0.14 -0.04 7.03 6.91 1a13A11 ASN 2 HD22 0.04 0.01 -0.09 -0.04 7.74 7.65 1a13A11 TRP 3 H 0.24 0.21 0.08 -0.55 7.97 7.96 1a13A11 TRP 3 HA 0.00 0.05 0.43 -0.75 4.62 4.35 1a13A11 TRP 3 HB2 0.00 0.02 -0.19 -0.04 3.23 3.01 1a13A11 TRP 3 HB3 0.00 0.27 0.42 -0.04 3.23 3.89 1a13A11 TRP 3 HD1 0.00 0.05 -0.01 -0.04 7.22 7.22 1a13A11 TRP 3 HE1 0.00 0.04 0.00 -0.04 10.20 10.20 1a13A11 TRP 3 HE3 0.00 -0.07 0.10 -0.04 7.59 7.58 1a13A11 TRP 3 HZ2 0.00 0.05 0.02 -0.04 7.44 7.46 1a13A11 TRP 3 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.11 1a13A11 TRP 3 HH2 0.00 0.05 0.00 -0.04 7.19 7.20 1a13A11 LYS 4 H 0.09 0.36 -0.76 -0.55 8.42 7.56 1a13A11 LYS 4 HA -0.26 0.18 0.69 -0.75 4.32 4.18 1a13A11 LYS 4 HB2 -0.01 0.03 0.03 -0.04 1.87 1.87 1a13A11 LYS 4 HB3 -0.07 0.06 0.15 -0.04 1.79 1.89 1a13A11 LYS 4 HG2 -0.03 0.04 -0.05 -0.04 1.46 1.38 1a13A11 LYS 4 HG3 0.08 0.10 0.03 -0.04 1.46 1.64 1a13A11 LYS 4 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 1a13A11 LYS 4 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1a13A11 LYS 4 HE2 0.07 -0.00 0.00 -0.04 2.99 3.02 1a13A11 LYS 4 HE3 0.12 0.04 0.03 -0.04 2.99 3.15 1a13A11 GLY 5 H -0.03 -0.00 -0.50 -0.55 8.43 7.35 1a13A11 GLY 5 HA2 -0.05 0.28 0.82 -0.51 4.01 4.55 1a13A11 GLY 5 HA3 -0.01 0.13 0.24 -0.51 4.01 3.86 1a13A11 ILE 6 H -0.14 -0.02 -0.17 -0.55 8.25 7.37 1a13A11 ILE 6 HA -0.05 0.15 0.84 -0.75 4.18 4.37 1a13A11 ILE 6 HB 0.08 -0.16 0.00 -0.04 1.89 1.78 1a13A11 ILE 6 HG12 0.07 0.08 0.02 -0.04 1.49 1.62 1a13A11 ILE 6 HG13 0.02 0.06 0.13 -0.04 1.21 1.37 1a13A11 ILE 6 HG23 0.09 0.04 -0.12 -0.04 0.93 0.90 1a13A11 ILE 6 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 1a13A11 ALA 7 H -0.46 0.22 0.17 -0.55 8.40 7.79 1a13A11 ALA 7 HA -0.42 0.23 0.69 -0.75 4.34 4.08 1a13A11 ALA 7 HB3 -1.43 0.03 0.14 -0.04 1.41 0.11 1a13A11 ALA 8 H -0.24 -0.30 -0.36 -0.55 8.40 6.96 1a13A11 ALA 8 HA -0.14 0.31 0.82 -0.75 4.34 4.57 1a13A11 ALA 8 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 1a13A11 MET 9 H -0.12 -0.22 -0.44 -0.55 8.47 7.15 1a13A11 MET 9 HA -0.05 0.21 0.73 -0.75 4.52 4.66 1a13A11 MET 9 HB2 -0.04 0.07 0.05 -0.04 2.15 2.18 1a13A11 MET 9 HB3 -0.05 0.20 -0.02 -0.04 2.03 2.12 1a13A11 MET 9 HG2 -0.03 -0.11 -0.14 -0.04 2.63 2.31 1a13A11 MET 9 HG3 -0.02 0.06 0.03 -0.04 2.56 2.59 1a13A11 MET 9 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06 1a13A11 ALA 10 H -0.04 0.29 0.05 -0.55 8.40 8.16 1a13A11 ALA 10 HA -0.02 -0.03 0.27 -0.75 4.34 3.81 1a13A11 ALA 10 HB3 -0.02 0.04 0.09 -0.04 1.41 1.49 1a13A11 LYS 11 H -0.08 -0.25 -1.14 -0.55 8.42 6.39 1a13A11 LYS 11 HA -0.05 0.10 0.38 -0.75 4.32 4.00 1a13A11 LYS 11 HB2 -0.16 0.13 0.02 -0.04 1.87 1.83 1a13A11 LYS 11 HB3 -0.14 -0.02 -0.72 -0.04 1.79 0.88 1a13A11 LYS 11 HG2 -0.13 0.06 0.01 -0.04 1.46 1.35 1a13A11 LYS 11 HG3 -0.07 0.02 -0.14 -0.04 1.46 1.23 1a13A11 LYS 11 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 1a13A11 LYS 11 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.54 1a13A11 LYS 11 HE2 -0.03 0.07 0.06 -0.04 2.99 3.06 1a13A11 LYS 11 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 1a13A11 LYS 12 H -0.07 -0.12 -0.69 -0.55 8.42 6.98 1a13A11 LYS 12 HA -0.04 0.17 0.79 -0.75 4.32 4.49 1a13A11 LYS 12 HB2 -0.05 0.25 0.22 -0.04 1.87 2.24 1a13A11 LYS 12 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 1a13A11 LYS 12 HG2 -0.05 0.01 -0.09 -0.04 1.46 1.29 1a13A11 LYS 12 HG3 -0.08 -0.12 -0.30 -0.04 1.46 0.93 1a13A11 LYS 12 HD2 -0.08 -0.07 0.16 -0.04 1.69 1.66 1a13A11 LYS 12 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.60 1a13A11 LYS 12 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.89 1a13A11 LYS 12 HE3 -0.10 0.11 0.08 -0.04 2.99 3.04 1a13A11 LEU 13 H -0.05 0.18 0.24 -0.55 8.37 8.20 1a13A11 LEU 13 HA -0.02 0.03 0.36 -0.75 4.35 3.96 1a13A11 LEU 13 HB2 -0.03 -0.31 0.12 -0.04 1.64 1.38 1a13A11 LEU 13 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.54 1a13A11 LEU 13 HG -0.03 -0.05 0.04 -0.04 1.64 1.56 1a13A11 LEU 13 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1a13A11 LEU 13 HD23 -0.04 0.08 0.12 -0.04 0.89 1.00 1a13A11 LEU 14 H -0.03 -0.05 -0.67 -0.55 8.37 7.07 1a13A11 LEU 14 HA -0.01 0.23 0.53 -0.75 4.35 4.34 1a13A11 LEU 14 HB2 -0.01 -0.13 -0.07 -0.04 1.64 1.39 1a13A11 LEU 14 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1a13A11 LEU 14 HG -0.01 -0.04 -0.03 -0.04 1.64 1.53 1a13A11 LEU 14 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 1a13A11 LEU 14 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66