============================================================================= 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 7.082 2.190 -1.711 -99.200 -91.000 TRP6 3 1.020 7.153 -0.086 -0.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a13A12 ILE 1 HA 0.03 -0.15 0.20 -0.75 4.18 3.50 1a13A12 ILE 1 HB 0.01 -0.11 -0.11 -0.04 1.89 1.63 1a13A12 ILE 1 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 1a13A12 ILE 1 HG13 0.02 0.01 0.09 -0.04 1.21 1.29 1a13A12 ILE 1 HG23 0.01 0.02 -0.00 -0.04 0.93 0.91 1a13A12 ILE 1 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1a13A12 ASN 2 H 0.07 -0.12 0.06 -0.55 8.53 7.99 1a13A12 ASN 2 HA 0.07 0.27 0.68 -0.75 4.76 5.03 1a13A12 ASN 2 HB2 0.07 0.12 -0.24 -0.04 2.88 2.79 1a13A12 ASN 2 HB3 0.14 -0.15 0.14 -0.04 2.79 2.87 1a13A12 ASN 2 HD21 0.14 -0.06 -0.13 -0.04 7.03 6.93 1a13A12 ASN 2 HD22 0.08 0.04 -0.03 -0.04 7.74 7.78 1a13A12 TRP 3 H 0.26 0.24 0.19 -0.55 7.97 8.12 1a13A12 TRP 3 HA 0.00 0.18 0.52 -0.75 4.62 4.57 1a13A12 TRP 3 HB2 0.00 0.08 0.14 -0.04 3.23 3.41 1a13A12 TRP 3 HB3 0.00 0.01 0.11 -0.04 3.23 3.31 1a13A12 TRP 3 HD1 0.00 0.02 -0.04 -0.04 7.22 7.17 1a13A12 TRP 3 HE1 0.00 0.05 -0.00 -0.04 10.20 10.21 1a13A12 TRP 3 HE3 0.00 0.00 0.08 -0.04 7.59 7.63 1a13A12 TRP 3 HZ2 0.00 0.05 0.02 -0.04 7.44 7.47 1a13A12 TRP 3 HZ3 0.00 0.05 -0.02 -0.04 7.13 7.12 1a13A12 TRP 3 HH2 0.00 0.06 -0.00 -0.04 7.19 7.20 1a13A12 LYS 4 H 0.07 0.02 -0.12 -0.55 8.42 7.82 1a13A12 LYS 4 HA -0.30 0.19 0.68 -0.75 4.32 4.14 1a13A12 LYS 4 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.85 1a13A12 LYS 4 HB3 -0.07 0.09 0.06 -0.04 1.79 1.84 1a13A12 LYS 4 HG2 -0.04 0.09 0.01 -0.04 1.46 1.48 1a13A12 LYS 4 HG3 -0.13 0.03 -0.08 -0.04 1.46 1.24 1a13A12 LYS 4 HD2 0.08 0.07 -0.03 -0.04 1.69 1.78 1a13A12 LYS 4 HD3 0.09 -0.17 0.02 -0.04 1.68 1.57 1a13A12 LYS 4 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 1a13A12 LYS 4 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1a13A12 GLY 5 H -0.03 0.19 -0.60 -0.55 8.43 7.45 1a13A12 GLY 5 HA2 -0.05 0.19 0.72 -0.51 4.01 4.36 1a13A12 GLY 5 HA3 -0.02 0.16 0.20 -0.51 4.01 3.85 1a13A12 ILE 6 H -0.18 -0.08 -0.52 -0.55 8.25 6.92 1a13A12 ILE 6 HA -0.07 0.13 0.83 -0.75 4.18 4.32 1a13A12 ILE 6 HB 0.05 0.15 0.06 -0.04 1.89 2.11 1a13A12 ILE 6 HG12 0.07 0.01 0.02 -0.04 1.49 1.55 1a13A12 ILE 6 HG13 0.01 0.04 0.15 -0.04 1.21 1.37 1a13A12 ILE 6 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 1a13A12 ILE 6 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.75 1a13A12 ALA 7 H -0.57 0.30 0.15 -0.55 8.40 7.73 1a13A12 ALA 7 HA -0.42 0.23 0.75 -0.75 4.34 4.15 1a13A12 ALA 7 HB3 -1.56 0.02 0.14 -0.04 1.41 -0.03 1a13A12 ALA 8 H -0.29 -0.26 -0.23 -0.55 8.40 7.07 1a13A12 ALA 8 HA -0.16 0.27 0.84 -0.75 4.34 4.54 1a13A12 ALA 8 HB3 -0.15 0.00 0.11 -0.04 1.41 1.33 1a13A12 MET 9 H -0.14 -0.24 -0.38 -0.55 8.47 7.16 1a13A12 MET 9 HA -0.06 0.19 0.83 -0.75 4.52 4.73 1a13A12 MET 9 HB2 -0.05 0.08 0.12 -0.04 2.15 2.25 1a13A12 MET 9 HB3 -0.06 0.11 -0.16 -0.04 2.03 1.88 1a13A12 MET 9 HG2 -0.03 -0.00 -0.11 -0.04 2.63 2.44 1a13A12 MET 9 HG3 -0.03 0.00 0.02 -0.04 2.56 2.51 1a13A12 MET 9 HE3 -0.02 0.00 0.00 -0.04 2.10 2.05 1a13A12 ALA 10 H -0.06 0.29 -0.12 -0.55 8.40 7.97 1a13A12 ALA 10 HA -0.03 -0.03 0.27 -0.75 4.34 3.79 1a13A12 ALA 10 HB3 -0.03 0.04 0.09 -0.04 1.41 1.46 1a13A12 LYS 11 H -0.10 -0.18 -0.99 -0.55 8.42 6.60 1a13A12 LYS 11 HA -0.06 0.10 0.32 -0.75 4.32 3.92 1a13A12 LYS 11 HB2 -0.15 -0.01 -0.07 -0.04 1.87 1.60 1a13A12 LYS 11 HB3 -0.14 -0.09 -0.68 -0.04 1.79 0.84 1a13A12 LYS 11 HG2 -0.10 0.05 -0.07 -0.04 1.46 1.30 1a13A12 LYS 11 HG3 -0.06 0.02 -0.10 -0.04 1.46 1.27 1a13A12 LYS 11 HD2 -0.10 -0.04 0.03 -0.04 1.69 1.54 1a13A12 LYS 11 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 1a13A12 LYS 11 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 1a13A12 LYS 11 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 1a13A12 LYS 12 H -0.08 -0.11 -0.75 -0.55 8.42 6.92 1a13A12 LYS 12 HA -0.04 0.18 0.80 -0.75 4.32 4.50 1a13A12 LYS 12 HB2 -0.06 0.30 0.17 -0.04 1.87 2.24 1a13A12 LYS 12 HB3 -0.04 -0.04 -0.00 -0.04 1.79 1.67 1a13A12 LYS 12 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.38 1a13A12 LYS 12 HG3 -0.06 -0.04 -0.18 -0.04 1.46 1.14 1a13A12 LYS 12 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.62 1a13A12 LYS 12 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1a13A12 LYS 12 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1a13A12 LYS 12 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1a13A12 LEU 13 H -0.05 0.09 0.21 -0.55 8.37 8.08 1a13A12 LEU 13 HA -0.03 0.01 0.35 -0.75 4.35 3.93 1a13A12 LEU 13 HB2 -0.04 -0.27 0.16 -0.04 1.64 1.44 1a13A12 LEU 13 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 1a13A12 LEU 13 HG -0.02 0.04 0.06 -0.04 1.64 1.67 1a13A12 LEU 13 HD13 -0.04 0.02 0.12 -0.04 0.93 1.00 1a13A12 LEU 13 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1a13A12 LEU 14 H -0.03 -0.01 -0.69 -0.55 8.37 7.10 1a13A12 LEU 14 HA -0.02 0.18 0.49 -0.75 4.35 4.25 1a13A12 LEU 14 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.58 1a13A12 LEU 14 HB3 -0.01 0.02 0.01 -0.04 1.64 1.61 1a13A12 LEU 14 HG -0.02 -0.10 -0.24 -0.04 1.64 1.23 1a13A12 LEU 14 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1a13A12 LEU 14 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79