============================================================================= 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 7.128 1.158 -0.545 -99.200 -91.000 TRP6 3 1.020 6.293 -0.956 0.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a13A10 ILE 1 HA 0.05 -0.11 0.21 -0.75 4.18 3.57 1a13A10 ILE 1 HB 0.04 -0.03 -0.01 -0.04 1.89 1.85 1a13A10 ILE 1 HG12 0.04 0.01 0.06 -0.04 1.49 1.56 1a13A10 ILE 1 HG13 0.06 0.01 0.17 -0.04 1.21 1.41 1a13A10 ILE 1 HG23 0.03 0.00 0.03 -0.04 0.93 0.95 1a13A10 ILE 1 HD13 0.03 0.00 0.03 -0.04 0.88 0.89 1a13A10 ASN 2 H 0.08 0.09 0.04 -0.55 8.53 8.19 1a13A10 ASN 2 HA 0.10 -0.02 0.44 -0.75 4.76 4.53 1a13A10 ASN 2 HB2 0.05 0.27 -0.42 -0.04 2.88 2.73 1a13A10 ASN 2 HB3 0.05 -0.33 0.10 -0.04 2.79 2.57 1a13A10 ASN 2 HD21 0.04 -0.13 0.05 -0.04 7.03 6.94 1a13A10 ASN 2 HD22 0.03 0.08 0.02 -0.04 7.74 7.82 1a13A10 TRP 3 H 0.24 0.20 0.15 -0.55 7.97 8.01 1a13A10 TRP 3 HA 0.00 0.24 0.72 -0.75 4.62 4.82 1a13A10 TRP 3 HB2 0.00 0.06 0.05 -0.04 3.23 3.30 1a13A10 TRP 3 HB3 0.00 0.02 0.08 -0.04 3.23 3.29 1a13A10 TRP 3 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 1a13A10 TRP 3 HE1 0.00 0.05 0.03 -0.04 10.20 10.24 1a13A10 TRP 3 HE3 0.00 0.08 0.02 -0.04 7.59 7.64 1a13A10 TRP 3 HZ2 0.00 0.05 0.02 -0.04 7.44 7.47 1a13A10 TRP 3 HZ3 0.00 0.06 -0.13 -0.04 7.13 7.02 1a13A10 TRP 3 HH2 0.00 0.06 -0.04 -0.04 7.19 7.17 1a13A10 LYS 4 H 0.03 0.08 -0.20 -0.55 8.42 7.78 1a13A10 LYS 4 HA -0.28 0.28 0.85 -0.75 4.32 4.42 1a13A10 LYS 4 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 1a13A10 LYS 4 HB3 -0.06 0.07 0.04 -0.04 1.79 1.80 1a13A10 LYS 4 HG2 -0.06 0.06 0.02 -0.04 1.46 1.44 1a13A10 LYS 4 HG3 -0.10 0.07 -0.13 -0.04 1.46 1.26 1a13A10 LYS 4 HD2 0.04 0.04 -0.05 -0.04 1.69 1.67 1a13A10 LYS 4 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.58 1a13A10 LYS 4 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1a13A10 LYS 4 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1a13A10 GLY 5 H -0.04 0.15 -0.11 -0.55 8.43 7.89 1a13A10 GLY 5 HA2 -0.07 0.21 0.85 -0.51 4.01 4.49 1a13A10 GLY 5 HA3 -0.03 0.15 0.34 -0.51 4.01 3.95 1a13A10 ILE 6 H -0.17 -0.14 -0.29 -0.55 8.25 7.09 1a13A10 ILE 6 HA -0.04 0.13 0.88 -0.75 4.18 4.40 1a13A10 ILE 6 HB 0.18 0.07 0.15 -0.04 1.89 2.25 1a13A10 ILE 6 HG12 0.07 0.15 -0.13 -0.04 1.49 1.53 1a13A10 ILE 6 HG13 0.13 0.08 0.01 -0.04 1.21 1.39 1a13A10 ILE 6 HG23 0.27 0.01 -0.13 -0.04 0.93 1.03 1a13A10 ILE 6 HD13 0.04 0.02 0.11 -0.04 0.88 1.00 1a13A10 ALA 7 H -0.66 0.00 -0.20 -0.55 8.40 7.00 1a13A10 ALA 7 HA -0.76 0.20 0.59 -0.75 4.34 3.61 1a13A10 ALA 7 HB3 -2.30 0.05 0.15 -0.04 1.41 -0.73 1a13A10 ALA 8 H -0.32 -0.28 -0.62 -0.55 8.40 6.64 1a13A10 ALA 8 HA -0.18 0.28 0.83 -0.75 4.34 4.52 1a13A10 ALA 8 HB3 -0.16 0.01 0.04 -0.04 1.41 1.27 1a13A10 MET 9 H -0.14 -0.17 -0.50 -0.55 8.47 7.11 1a13A10 MET 9 HA -0.06 0.15 0.61 -0.75 4.52 4.46 1a13A10 MET 9 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.15 1a13A10 MET 9 HB3 -0.05 0.14 0.16 -0.04 2.03 2.25 1a13A10 MET 9 HG2 -0.03 -0.04 0.01 -0.04 2.63 2.53 1a13A10 MET 9 HG3 -0.03 0.05 0.07 -0.04 2.56 2.61 1a13A10 MET 9 HE3 -0.01 0.02 0.04 -0.04 2.10 2.11 1a13A10 ALA 10 H -0.04 0.29 0.08 -0.55 8.40 8.18 1a13A10 ALA 10 HA -0.02 -0.03 0.28 -0.75 4.34 3.81 1a13A10 ALA 10 HB3 0.00 0.05 0.10 -0.04 1.41 1.51 1a13A10 LYS 11 H -0.10 -0.12 -1.12 -0.55 8.42 6.52 1a13A10 LYS 11 HA -0.04 0.08 0.36 -0.75 4.32 3.96 1a13A10 LYS 11 HB2 -0.22 0.05 -0.02 -0.04 1.87 1.63 1a13A10 LYS 11 HB3 -0.18 0.07 -0.75 -0.04 1.79 0.90 1a13A10 LYS 11 HG2 -0.15 0.08 0.03 -0.04 1.46 1.38 1a13A10 LYS 11 HG3 -0.06 0.01 -0.08 -0.04 1.46 1.29 1a13A10 LYS 11 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1a13A10 LYS 11 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.55 1a13A10 LYS 11 HE2 0.09 -0.03 -0.01 -0.04 2.99 3.00 1a13A10 LYS 11 HE3 0.08 -0.03 0.01 -0.04 2.99 3.01 1a13A10 LYS 12 H -0.09 -0.10 -0.74 -0.55 8.42 6.93 1a13A10 LYS 12 HA -0.04 0.12 0.70 -0.75 4.32 4.34 1a13A10 LYS 12 HB2 -0.08 -0.09 0.20 -0.04 1.87 1.86 1a13A10 LYS 12 HB3 -0.05 -0.05 0.18 -0.04 1.79 1.82 1a13A10 LYS 12 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 1a13A10 LYS 12 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.33 1a13A10 LYS 12 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1a13A10 LYS 12 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1a13A10 LYS 12 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 1a13A10 LYS 12 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1a13A10 LEU 13 H -0.05 0.27 0.34 -0.55 8.37 8.38 1a13A10 LEU 13 HA -0.03 -0.01 0.32 -0.75 4.35 3.88 1a13A10 LEU 13 HB2 -0.04 -0.29 0.05 -0.04 1.64 1.32 1a13A10 LEU 13 HB3 -0.02 0.01 -0.12 -0.04 1.64 1.47 1a13A10 LEU 13 HG -0.03 -0.06 0.03 -0.04 1.64 1.54 1a13A10 LEU 13 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1a13A10 LEU 13 HD23 -0.04 0.05 0.06 -0.04 0.89 0.92 1a13A10 LEU 14 H -0.03 0.05 -0.64 -0.55 8.37 7.20 1a13A10 LEU 14 HA -0.01 0.06 0.27 -0.75 4.35 3.92 1a13A10 LEU 14 HB2 -0.01 -0.14 -0.02 -0.04 1.64 1.43 1a13A10 LEU 14 HB3 -0.01 0.19 0.13 -0.04 1.64 1.90 1a13A10 LEU 14 HG -0.00 0.04 0.03 -0.04 1.64 1.66 1a13A10 LEU 14 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.86 1a13A10 LEU 14 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88