============================================================================= 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 0.674 -1.792 3.315 -99.200 -91.000 TRP6 6 1.020 2.552 -0.921 4.523 -99.200 -91.000 PHE 13 1.000 10.496 -3.821 1.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t51A11 ILE 1 HA 0.04 -0.04 0.10 -0.75 4.18 3.52 1t51A11 ILE 1 HB 0.02 0.04 0.05 -0.04 1.89 1.97 1t51A11 ILE 1 HG12 0.03 0.03 0.07 -0.04 1.49 1.58 1t51A11 ILE 1 HG13 0.04 -0.17 0.01 -0.04 1.21 1.04 1t51A11 ILE 1 HG23 0.02 0.01 -0.00 -0.04 0.93 0.91 1t51A11 ILE 1 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1t51A11 LEU 2 H 0.03 0.22 0.06 -0.55 8.37 8.14 1t51A11 LEU 2 HA 0.01 0.09 0.41 -0.75 4.35 4.10 1t51A11 LEU 2 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1t51A11 LEU 2 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 1t51A11 LEU 2 HG -0.02 0.01 0.15 -0.04 1.64 1.73 1t51A11 LEU 2 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 1t51A11 LEU 2 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.70 1t51A11 GLY 3 H 0.08 0.06 -0.61 -0.55 8.43 7.41 1t51A11 GLY 3 HA2 0.09 0.11 0.52 -0.51 4.01 4.23 1t51A11 GLY 3 HA3 0.17 0.04 0.28 -0.51 4.01 4.00 1t51A11 LYS 4 H 0.08 0.30 0.03 -0.55 8.42 8.27 1t51A11 LYS 4 HA 0.07 0.14 0.49 -0.75 4.32 4.27 1t51A11 LYS 4 HB2 0.05 0.10 0.14 -0.04 1.87 2.11 1t51A11 LYS 4 HB3 0.05 -0.04 0.15 -0.04 1.79 1.90 1t51A11 LYS 4 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1t51A11 LYS 4 HG3 0.03 0.04 0.04 -0.04 1.46 1.54 1t51A11 LYS 4 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 1t51A11 LYS 4 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1t51A11 LYS 4 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 1t51A11 LYS 4 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1t51A11 ILE 5 H 0.09 0.14 0.03 -0.55 8.25 7.96 1t51A11 ILE 5 HA 0.05 0.13 0.41 -0.75 4.18 4.02 1t51A11 ILE 5 HB 0.10 -0.02 0.08 -0.04 1.89 2.01 1t51A11 ILE 5 HG12 0.05 -0.07 0.06 -0.04 1.49 1.49 1t51A11 ILE 5 HG13 0.05 0.06 0.04 -0.04 1.21 1.31 1t51A11 ILE 5 HG23 0.08 0.02 -0.03 -0.04 0.93 0.95 1t51A11 ILE 5 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1t51A11 TRP 6 H 0.27 -0.00 -0.59 -0.55 7.97 7.11 1t51A11 TRP 6 HA 0.02 0.08 0.46 -0.75 4.62 4.42 1t51A11 TRP 6 HB2 0.01 0.03 0.04 -0.04 3.23 3.27 1t51A11 TRP 6 HB3 0.01 0.03 0.02 -0.04 3.23 3.25 1t51A11 TRP 6 HD1 0.01 0.06 -0.17 -0.04 7.22 7.09 1t51A11 TRP 6 HE1 0.03 0.05 -0.05 -0.04 10.20 10.18 1t51A11 TRP 6 HE3 0.02 -0.00 0.01 -0.04 7.59 7.58 1t51A11 TRP 6 HZ2 0.07 0.05 -0.00 -0.04 7.44 7.51 1t51A11 TRP 6 HZ3 0.02 0.03 -0.03 -0.04 7.13 7.11 1t51A11 TRP 6 HH2 0.05 0.04 -0.03 -0.04 7.19 7.21 1t51A11 GLU 7 H 0.12 0.33 -0.39 -0.55 8.60 8.11 1t51A11 GLU 7 HA -0.11 0.02 0.35 -0.75 4.29 3.80 1t51A11 GLU 7 HB2 0.05 0.12 0.27 -0.04 2.09 2.50 1t51A11 GLU 7 HB3 -0.01 0.03 0.07 -0.04 1.99 2.03 1t51A11 GLU 7 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1t51A11 GLU 7 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.28 1t51A11 GLY 8 H -0.07 0.24 -0.38 -0.55 8.43 7.67 1t51A11 GLY 8 HA2 -0.11 0.12 0.51 -0.51 4.01 4.02 1t51A11 GLY 8 HA3 -0.07 0.04 0.26 -0.51 4.01 3.72 1t51A11 ILE 9 H -0.25 0.17 -0.32 -0.55 8.25 7.30 1t51A11 ILE 9 HA -0.18 0.08 0.50 -0.75 4.18 3.82 1t51A11 ILE 9 HB -0.53 0.02 0.28 -0.04 1.89 1.62 1t51A11 ILE 9 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 1t51A11 ILE 9 HG13 -0.03 0.33 0.15 -0.04 1.21 1.62 1t51A11 ILE 9 HG23 -0.20 -0.02 -0.06 -0.04 0.93 0.61 1t51A11 ILE 9 HD13 0.20 -0.03 -0.08 -0.04 0.88 0.93 1t51A11 LYS 10 H -1.21 0.76 0.09 -0.55 8.42 7.50 1t51A11 LYS 10 HA -0.52 -0.00 0.37 -0.75 4.32 3.41 1t51A11 LYS 10 HB2 -0.23 -0.02 0.06 -0.04 1.87 1.65 1t51A11 LYS 10 HB3 -1.75 -0.05 0.09 -0.04 1.79 0.04 1t51A11 LYS 10 HG2 -0.76 0.13 0.04 -0.04 1.46 0.83 1t51A11 LYS 10 HG3 -0.38 0.13 -0.14 -0.04 1.46 1.04 1t51A11 LYS 10 HD2 -0.09 -0.01 -0.10 -0.04 1.69 1.45 1t51A11 LYS 10 HD3 0.07 -0.07 -0.05 -0.04 1.68 1.59 1t51A11 LYS 10 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 1t51A11 LYS 10 HE3 -0.10 -0.02 0.10 -0.04 2.99 2.93 1t51A11 SER 11 H -0.30 0.13 -0.95 -0.55 8.46 6.79 1t51A11 SER 11 HA -0.17 0.06 0.50 -0.75 4.49 4.13 1t51A11 SER 11 HB2 -0.16 0.13 0.13 -0.04 3.95 4.02 1t51A11 SER 11 HB3 -0.10 -0.02 -0.03 -0.04 3.93 3.74 1t51A11 LEU 12 H -0.13 0.36 -0.24 -0.55 8.37 7.82 1t51A11 LEU 12 HA -0.02 0.07 0.57 -0.75 4.35 4.22 1t51A11 LEU 12 HB2 -0.07 0.14 0.24 -0.04 1.64 1.91 1t51A11 LEU 12 HB3 -0.03 -0.07 0.00 -0.04 1.64 1.50 1t51A11 LEU 12 HG -0.01 0.01 0.11 -0.04 1.64 1.70 1t51A11 LEU 12 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 1t51A11 LEU 12 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 1t51A11 PHE 13 H 0.09 0.24 -0.28 -0.55 8.34 7.83 1t51A11 PHE 13 HA -0.06 -0.01 0.14 -0.75 4.62 3.94 1t51A11 PHE 13 HB2 -0.06 0.08 -0.56 -0.04 3.15 2.57 1t51A11 PHE 13 HB3 -0.03 0.02 -0.00 -0.04 3.06 3.00 1t51A11 PHE 13 HD2 -0.04 0.02 0.02 -0.04 7.28 7.23 1t51A11 PHE 13 HE2 0.02 -0.04 0.01 -0.04 7.38 7.34 1t51A11 PHE 13 HZ 0.03 -0.04 0.01 -0.04 7.32 7.27