============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 6 1.040 0.043 -2.327 3.711 -99.200 -91.000 TRP6 6 1.020 2.065 -1.816 4.892 -99.200 -91.000 PHE 13 1.000 12.985 0.073 1.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t51A5 ILE 1 HA 0.03 -0.01 0.18 -0.75 4.18 3.63 1t51A5 ILE 1 HB 0.03 0.08 0.05 -0.04 1.89 2.01 1t51A5 ILE 1 HG12 0.06 -0.28 -0.22 -0.04 1.49 1.01 1t51A5 ILE 1 HG13 0.04 -0.01 0.05 -0.04 1.21 1.26 1t51A5 ILE 1 HG23 0.04 -0.06 -0.04 -0.04 0.93 0.83 1t51A5 ILE 1 HD13 0.03 0.04 -0.01 -0.04 0.88 0.90 1t51A5 LEU 2 H 0.04 0.13 0.06 -0.55 8.37 8.06 1t51A5 LEU 2 HA 0.01 0.18 0.58 -0.75 4.35 4.36 1t51A5 LEU 2 HB2 0.03 0.02 0.08 -0.04 1.64 1.72 1t51A5 LEU 2 HB3 0.06 -0.02 0.05 -0.04 1.64 1.69 1t51A5 LEU 2 HG -0.01 0.01 0.17 -0.04 1.64 1.77 1t51A5 LEU 2 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1t51A5 LEU 2 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1t51A5 GLY 3 H 0.08 0.01 -0.35 -0.55 8.43 7.62 1t51A5 GLY 3 HA2 0.10 0.06 0.31 -0.51 4.01 3.97 1t51A5 GLY 3 HA3 0.20 0.13 0.46 -0.51 4.01 4.29 1t51A5 LYS 4 H 0.08 0.27 0.08 -0.55 8.42 8.30 1t51A5 LYS 4 HA 0.06 0.14 0.50 -0.75 4.32 4.27 1t51A5 LYS 4 HB2 0.04 0.05 0.15 -0.04 1.87 2.07 1t51A5 LYS 4 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 1t51A5 LYS 4 HG2 0.03 0.00 0.09 -0.04 1.46 1.54 1t51A5 LYS 4 HG3 0.03 0.06 0.04 -0.04 1.46 1.54 1t51A5 LYS 4 HD2 0.03 0.01 -0.06 -0.04 1.69 1.62 1t51A5 LYS 4 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.51 1t51A5 LYS 4 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1t51A5 LYS 4 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1t51A5 ILE 5 H 0.09 0.11 0.00 -0.55 8.25 7.91 1t51A5 ILE 5 HA 0.05 0.15 0.46 -0.75 4.18 4.08 1t51A5 ILE 5 HB 0.10 -0.03 0.08 -0.04 1.89 2.01 1t51A5 ILE 5 HG12 0.05 -0.08 0.03 -0.04 1.49 1.45 1t51A5 ILE 5 HG13 0.05 0.06 0.03 -0.04 1.21 1.31 1t51A5 ILE 5 HG23 0.08 0.03 -0.08 -0.04 0.93 0.92 1t51A5 ILE 5 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1t51A5 TRP 6 H 0.27 -0.01 -0.46 -0.55 7.97 7.22 1t51A5 TRP 6 HA 0.01 0.11 0.48 -0.75 4.62 4.47 1t51A5 TRP 6 HB2 0.01 0.03 0.06 -0.04 3.23 3.28 1t51A5 TRP 6 HB3 0.00 0.01 0.06 -0.04 3.23 3.26 1t51A5 TRP 6 HD1 0.00 0.04 -0.16 -0.04 7.22 7.06 1t51A5 TRP 6 HE1 -0.00 0.03 -0.05 -0.04 10.20 10.13 1t51A5 TRP 6 HE3 0.01 -0.01 0.04 -0.04 7.59 7.58 1t51A5 TRP 6 HZ2 -0.01 0.03 -0.00 -0.04 7.44 7.41 1t51A5 TRP 6 HZ3 0.01 0.04 -0.01 -0.04 7.13 7.13 1t51A5 TRP 6 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.17 1t51A5 GLU 7 H 0.09 0.29 -0.40 -0.55 8.60 8.03 1t51A5 GLU 7 HA -0.20 0.04 0.38 -0.75 4.29 3.75 1t51A5 GLU 7 HB2 0.04 0.16 0.26 -0.04 2.09 2.51 1t51A5 GLU 7 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 1t51A5 GLU 7 HG2 -0.03 -0.00 0.06 -0.04 2.34 2.32 1t51A5 GLU 7 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1t51A5 GLY 8 H -0.07 0.22 -0.43 -0.55 8.43 7.61 1t51A5 GLY 8 HA2 -0.09 0.11 0.51 -0.51 4.01 4.04 1t51A5 GLY 8 HA3 -0.06 0.05 0.26 -0.51 4.01 3.75 1t51A5 ILE 9 H -0.21 0.20 -0.27 -0.55 8.25 7.41 1t51A5 ILE 9 HA -0.12 0.07 0.44 -0.75 4.18 3.81 1t51A5 ILE 9 HB -0.56 0.06 0.25 -0.04 1.89 1.60 1t51A5 ILE 9 HG12 -0.00 -0.02 0.03 -0.04 1.49 1.46 1t51A5 ILE 9 HG13 -0.01 0.32 0.19 -0.04 1.21 1.67 1t51A5 ILE 9 HG23 -0.14 0.01 -0.06 -0.04 0.93 0.71 1t51A5 ILE 9 HD13 0.25 -0.02 -0.03 -0.04 0.88 1.04 1t51A5 LYS 10 H -0.91 0.55 -0.01 -0.55 8.42 7.49 1t51A5 LYS 10 HA -0.44 0.01 0.36 -0.75 4.32 3.49 1t51A5 LYS 10 HB2 -0.31 -0.02 0.05 -0.04 1.87 1.54 1t51A5 LYS 10 HB3 -1.15 -0.00 0.11 -0.04 1.79 0.70 1t51A5 LYS 10 HG2 -0.45 -0.08 0.03 -0.04 1.46 0.92 1t51A5 LYS 10 HG3 -0.45 0.01 -0.02 -0.04 1.46 0.95 1t51A5 LYS 10 HD2 -0.16 0.09 -0.13 -0.04 1.69 1.45 1t51A5 LYS 10 HD3 -0.16 -0.03 -0.52 -0.04 1.68 0.92 1t51A5 LYS 10 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1t51A5 LYS 10 HE3 -0.08 -0.04 -0.00 -0.04 2.99 2.82 1t51A5 SER 11 H -0.24 0.15 -0.81 -0.55 8.46 7.02 1t51A5 SER 11 HA -0.08 0.04 0.47 -0.75 4.49 4.17 1t51A5 SER 11 HB2 -0.11 0.09 0.16 -0.04 3.95 4.05 1t51A5 SER 11 HB3 -0.06 -0.04 -0.00 -0.04 3.93 3.79 1t51A5 LEU 12 H -0.09 0.32 -0.23 -0.55 8.37 7.83 1t51A5 LEU 12 HA -0.00 0.08 0.73 -0.75 4.35 4.41 1t51A5 LEU 12 HB2 -0.04 0.11 0.23 -0.04 1.64 1.90 1t51A5 LEU 12 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.53 1t51A5 LEU 12 HG -0.03 0.00 -0.00 -0.04 1.64 1.57 1t51A5 LEU 12 HD13 -0.05 -0.05 -0.02 -0.04 0.93 0.77 1t51A5 LEU 12 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.78 1t51A5 PHE 13 H 0.01 0.63 -0.01 -0.55 8.34 8.41 1t51A5 PHE 13 HA -0.05 0.07 0.16 -0.75 4.62 4.04 1t51A5 PHE 13 HB2 -0.04 0.08 -0.74 -0.04 3.15 2.41 1t51A5 PHE 13 HB3 -0.04 -0.07 -0.04 -0.04 3.06 2.87 1t51A5 PHE 13 HD2 -0.02 0.05 0.06 -0.04 7.28 7.34 1t51A5 PHE 13 HE2 -0.01 -0.03 0.02 -0.04 7.38 7.32 1t51A5 PHE 13 HZ -0.00 -0.04 0.01 -0.04 7.32 7.25