============================================================================= 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 -0.258 -2.198 3.707 -99.200 -91.000 TRP6 6 1.020 1.858 -1.662 4.694 -99.200 -91.000 PHE 13 1.000 13.487 -1.182 0.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t51A8 ILE 1 HA 0.03 -0.05 0.19 -0.75 4.18 3.60 1t51A8 ILE 1 HB 0.07 -0.11 -0.02 -0.04 1.89 1.79 1t51A8 ILE 1 HG12 0.04 0.06 -0.06 -0.04 1.49 1.49 1t51A8 ILE 1 HG13 0.04 0.00 -0.09 -0.04 1.21 1.13 1t51A8 ILE 1 HG23 0.04 0.02 0.01 -0.04 0.93 0.96 1t51A8 ILE 1 HD13 0.10 -0.07 -0.41 -0.04 0.88 0.46 1t51A8 LEU 2 H 0.04 0.12 0.10 -0.55 8.37 8.08 1t51A8 LEU 2 HA 0.03 0.19 0.61 -0.75 4.35 4.42 1t51A8 LEU 2 HB2 0.02 0.00 0.15 -0.04 1.64 1.77 1t51A8 LEU 2 HB3 0.02 -0.00 -0.00 -0.04 1.64 1.61 1t51A8 LEU 2 HG 0.02 0.05 0.10 -0.04 1.64 1.76 1t51A8 LEU 2 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1t51A8 LEU 2 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1t51A8 GLY 3 H 0.08 0.09 -0.16 -0.55 8.43 7.90 1t51A8 GLY 3 HA2 0.11 0.12 0.57 -0.51 4.01 4.30 1t51A8 GLY 3 HA3 0.20 0.05 0.36 -0.51 4.01 4.11 1t51A8 LYS 4 H 0.07 0.65 -0.46 -0.55 8.42 8.13 1t51A8 LYS 4 HA 0.05 0.11 0.33 -0.75 4.32 4.06 1t51A8 LYS 4 HB2 0.04 0.09 0.12 -0.04 1.87 2.09 1t51A8 LYS 4 HB3 0.03 0.00 -0.04 -0.04 1.79 1.75 1t51A8 LYS 4 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1t51A8 LYS 4 HG3 0.03 0.12 -0.00 -0.04 1.46 1.57 1t51A8 LYS 4 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 1t51A8 LYS 4 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1t51A8 LYS 4 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1t51A8 LYS 4 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1t51A8 ILE 5 H 0.09 0.15 -0.12 -0.55 8.25 7.81 1t51A8 ILE 5 HA 0.05 0.14 0.47 -0.75 4.18 4.08 1t51A8 ILE 5 HB 0.10 -0.03 0.09 -0.04 1.89 2.01 1t51A8 ILE 5 HG12 0.05 -0.04 0.01 -0.04 1.49 1.46 1t51A8 ILE 5 HG13 0.05 0.04 0.04 -0.04 1.21 1.29 1t51A8 ILE 5 HG23 0.09 0.01 -0.06 -0.04 0.93 0.93 1t51A8 ILE 5 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1t51A8 TRP 6 H 0.27 0.06 -0.39 -0.55 7.97 7.36 1t51A8 TRP 6 HA 0.01 0.08 0.49 -0.75 4.62 4.45 1t51A8 TRP 6 HB2 0.01 -0.00 0.08 -0.04 3.23 3.28 1t51A8 TRP 6 HB3 0.00 0.08 0.14 -0.04 3.23 3.42 1t51A8 TRP 6 HD1 0.00 0.01 -0.07 -0.04 7.22 7.13 1t51A8 TRP 6 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 1t51A8 TRP 6 HE3 0.01 0.00 0.07 -0.04 7.59 7.63 1t51A8 TRP 6 HZ2 -0.00 0.03 0.00 -0.04 7.44 7.43 1t51A8 TRP 6 HZ3 0.01 0.04 -0.00 -0.04 7.13 7.14 1t51A8 TRP 6 HH2 0.00 0.05 -0.00 -0.04 7.19 7.20 1t51A8 GLU 7 H 0.05 0.39 -0.31 -0.55 8.60 8.18 1t51A8 GLU 7 HA -0.34 0.03 0.37 -0.75 4.29 3.59 1t51A8 GLU 7 HB2 0.00 0.11 0.16 -0.04 2.09 2.32 1t51A8 GLU 7 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.89 1t51A8 GLU 7 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.23 1t51A8 GLU 7 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 1t51A8 GLY 8 H -0.09 0.21 -0.52 -0.55 8.43 7.48 1t51A8 GLY 8 HA2 -0.09 0.12 0.53 -0.51 4.01 4.05 1t51A8 GLY 8 HA3 -0.06 0.05 0.26 -0.51 4.01 3.75 1t51A8 ILE 9 H -0.18 0.22 -0.18 -0.55 8.25 7.56 1t51A8 ILE 9 HA -0.08 0.07 0.45 -0.75 4.18 3.86 1t51A8 ILE 9 HB -0.36 0.03 0.24 -0.04 1.89 1.76 1t51A8 ILE 9 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 1t51A8 ILE 9 HG13 0.03 0.32 0.23 -0.04 1.21 1.75 1t51A8 ILE 9 HG23 0.09 0.01 -0.06 -0.04 0.93 0.94 1t51A8 ILE 9 HD13 0.28 -0.03 -0.02 -0.04 0.88 1.07 1t51A8 LYS 10 H -0.97 0.49 0.02 -0.55 8.42 7.40 1t51A8 LYS 10 HA -0.40 0.06 0.35 -0.75 4.32 3.58 1t51A8 LYS 10 HB2 -0.39 -0.02 0.03 -0.04 1.87 1.44 1t51A8 LYS 10 HB3 -1.37 -0.03 0.11 -0.04 1.79 0.46 1t51A8 LYS 10 HG2 -1.14 0.11 0.07 -0.04 1.46 0.46 1t51A8 LYS 10 HG3 -0.51 -0.06 -0.10 -0.04 1.46 0.75 1t51A8 LYS 10 HD2 -0.25 -0.07 -0.05 -0.04 1.69 1.29 1t51A8 LYS 10 HD3 -0.25 -0.02 0.02 -0.04 1.68 1.39 1t51A8 LYS 10 HE2 -0.18 0.09 -0.29 -0.04 2.99 2.57 1t51A8 LYS 10 HE3 -0.18 -0.04 -0.43 -0.04 2.99 2.29 1t51A8 SER 11 H -0.26 0.14 -0.92 -0.55 8.46 6.87 1t51A8 SER 11 HA -0.09 0.01 0.40 -0.75 4.49 4.06 1t51A8 SER 11 HB2 -0.10 -0.01 0.11 -0.04 3.95 3.90 1t51A8 SER 11 HB3 -0.12 0.14 0.12 -0.04 3.93 4.04 1t51A8 LEU 12 H -0.08 0.46 -0.26 -0.55 8.37 7.95 1t51A8 LEU 12 HA 0.00 0.04 0.61 -0.75 4.35 4.25 1t51A8 LEU 12 HB2 -0.03 0.15 0.25 -0.04 1.64 1.97 1t51A8 LEU 12 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 1t51A8 LEU 12 HG -0.03 0.00 0.02 -0.04 1.64 1.59 1t51A8 LEU 12 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 1t51A8 LEU 12 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 1t51A8 PHE 13 H 0.05 0.33 -0.17 -0.55 8.34 7.99 1t51A8 PHE 13 HA -0.04 0.09 0.15 -0.75 4.62 4.06 1t51A8 PHE 13 HB2 -0.03 0.06 -0.77 -0.04 3.15 2.37 1t51A8 PHE 13 HB3 -0.01 -0.07 -0.04 -0.04 3.06 2.89 1t51A8 PHE 13 HD2 -0.01 0.06 0.06 -0.04 7.28 7.35 1t51A8 PHE 13 HE2 -0.01 -0.03 0.02 -0.04 7.38 7.32 1t51A8 PHE 13 HZ -0.00 -0.04 0.02 -0.04 7.32 7.25