============================================================================= 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 -0.019 -2.179 3.530 -99.200 -91.000 TRP6 6 1.020 1.966 -1.599 4.741 -99.200 -91.000 PHE 13 1.000 11.954 -3.171 0.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t51A12 ILE 1 HA 0.02 -0.05 0.24 -0.75 4.18 3.64 1t51A12 ILE 1 HB 0.02 0.08 0.09 -0.04 1.89 2.04 1t51A12 ILE 1 HG12 0.04 -0.00 0.06 -0.04 1.49 1.54 1t51A12 ILE 1 HG13 0.04 -0.36 -0.03 -0.04 1.21 0.82 1t51A12 ILE 1 HG23 0.02 -0.01 0.07 -0.04 0.93 0.97 1t51A12 ILE 1 HD13 0.02 0.05 0.06 -0.04 0.88 0.97 1t51A12 LEU 2 H 0.03 0.14 0.09 -0.55 8.37 8.08 1t51A12 LEU 2 HA 0.03 0.09 0.33 -0.75 4.35 4.05 1t51A12 LEU 2 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 1t51A12 LEU 2 HB3 0.05 -0.09 -0.00 -0.04 1.64 1.55 1t51A12 LEU 2 HG 0.07 0.03 -0.06 -0.04 1.64 1.64 1t51A12 LEU 2 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 1t51A12 LEU 2 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1t51A12 GLY 3 H 0.06 -0.15 -0.73 -0.55 8.43 7.06 1t51A12 GLY 3 HA2 0.11 0.02 0.28 -0.51 4.01 3.91 1t51A12 GLY 3 HA3 0.19 0.29 0.95 -0.51 4.01 4.92 1t51A12 LYS 4 H 0.07 0.12 0.09 -0.55 8.42 8.15 1t51A12 LYS 4 HA 0.05 0.15 0.40 -0.75 4.32 4.17 1t51A12 LYS 4 HB2 0.04 -0.04 0.16 -0.04 1.87 1.99 1t51A12 LYS 4 HB3 0.04 0.07 -0.01 -0.04 1.79 1.85 1t51A12 LYS 4 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 1t51A12 LYS 4 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 1t51A12 LYS 4 HD2 0.02 0.06 -0.01 -0.04 1.69 1.73 1t51A12 LYS 4 HD3 0.04 -0.09 -0.05 -0.04 1.68 1.54 1t51A12 LYS 4 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 1t51A12 LYS 4 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1t51A12 ILE 5 H 0.09 0.06 -0.15 -0.55 8.25 7.70 1t51A12 ILE 5 HA 0.05 0.16 0.49 -0.75 4.18 4.12 1t51A12 ILE 5 HB 0.10 -0.03 0.07 -0.04 1.89 1.99 1t51A12 ILE 5 HG12 0.05 -0.09 -0.02 -0.04 1.49 1.39 1t51A12 ILE 5 HG13 0.05 0.06 0.02 -0.04 1.21 1.29 1t51A12 ILE 5 HG23 0.09 0.02 -0.04 -0.04 0.93 0.96 1t51A12 ILE 5 HD13 0.04 0.03 0.00 -0.04 0.88 0.91 1t51A12 TRP 6 H 0.27 0.03 -0.36 -0.55 7.97 7.36 1t51A12 TRP 6 HA 0.01 0.08 0.54 -0.75 4.62 4.50 1t51A12 TRP 6 HB2 0.01 0.00 0.09 -0.04 3.23 3.29 1t51A12 TRP 6 HB3 0.01 0.09 0.16 -0.04 3.23 3.45 1t51A12 TRP 6 HD1 0.01 0.10 -0.06 -0.04 7.22 7.23 1t51A12 TRP 6 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 1t51A12 TRP 6 HE3 0.02 -0.00 0.06 -0.04 7.59 7.63 1t51A12 TRP 6 HZ2 0.03 0.04 0.01 -0.04 7.44 7.47 1t51A12 TRP 6 HZ3 0.02 0.02 0.00 -0.04 7.13 7.13 1t51A12 TRP 6 HH2 0.03 0.03 0.00 -0.04 7.19 7.22 1t51A12 GLU 7 H 0.08 0.38 -0.25 -0.55 8.60 8.26 1t51A12 GLU 7 HA -0.25 0.05 0.36 -0.75 4.29 3.70 1t51A12 GLU 7 HB2 0.02 0.12 0.17 -0.04 2.09 2.35 1t51A12 GLU 7 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.90 1t51A12 GLU 7 HG2 -0.04 0.00 0.00 -0.04 2.34 2.27 1t51A12 GLU 7 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1t51A12 GLY 8 H -0.08 0.19 -0.51 -0.55 8.43 7.48 1t51A12 GLY 8 HA2 -0.10 0.14 0.53 -0.51 4.01 4.07 1t51A12 GLY 8 HA3 -0.06 0.05 0.23 -0.51 4.01 3.72 1t51A12 ILE 9 H -0.19 0.19 -0.24 -0.55 8.25 7.45 1t51A12 ILE 9 HA -0.10 0.06 0.42 -0.75 4.18 3.81 1t51A12 ILE 9 HB -0.45 0.07 0.29 -0.04 1.89 1.76 1t51A12 ILE 9 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 1t51A12 ILE 9 HG13 0.02 0.33 0.21 -0.04 1.21 1.74 1t51A12 ILE 9 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1t51A12 ILE 9 HD13 0.32 -0.02 -0.02 -0.04 0.88 1.11 1t51A12 LYS 10 H -1.00 0.48 0.01 -0.55 8.42 7.36 1t51A12 LYS 10 HA -0.29 0.00 0.38 -0.75 4.32 3.65 1t51A12 LYS 10 HB2 -0.32 -0.01 0.05 -0.04 1.87 1.56 1t51A12 LYS 10 HB3 -1.26 -0.03 0.12 -0.04 1.79 0.58 1t51A12 LYS 10 HG2 -0.96 0.26 0.12 -0.04 1.46 0.83 1t51A12 LYS 10 HG3 -0.39 0.11 -0.13 -0.04 1.46 1.01 1t51A12 LYS 10 HD2 -0.19 0.02 -0.03 -0.04 1.69 1.44 1t51A12 LYS 10 HD3 -0.17 -0.03 -0.05 -0.04 1.68 1.38 1t51A12 LYS 10 HE2 0.16 -0.03 -0.03 -0.04 2.99 3.05 1t51A12 LYS 10 HE3 -0.69 0.02 -0.13 -0.04 2.99 2.14 1t51A12 SER 11 H -0.27 0.12 -0.83 -0.55 8.46 6.93 1t51A12 SER 11 HA -0.14 0.04 0.48 -0.75 4.49 4.12 1t51A12 SER 11 HB2 -0.14 0.04 0.11 -0.04 3.95 3.92 1t51A12 SER 11 HB3 -0.12 0.04 0.14 -0.04 3.93 3.94 1t51A12 LEU 12 H -0.09 0.35 -0.36 -0.55 8.37 7.72 1t51A12 LEU 12 HA 0.00 0.05 0.64 -0.75 4.35 4.29 1t51A12 LEU 12 HB2 -0.05 0.25 0.26 -0.04 1.64 2.06 1t51A12 LEU 12 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.54 1t51A12 LEU 12 HG -0.00 0.01 0.10 -0.04 1.64 1.71 1t51A12 LEU 12 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1t51A12 LEU 12 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.79 1t51A12 PHE 13 H 0.09 0.30 -0.11 -0.55 8.34 8.07 1t51A12 PHE 13 HA -0.05 -0.00 0.16 -0.75 4.62 3.98 1t51A12 PHE 13 HB2 -0.05 0.06 -0.57 -0.04 3.15 2.54 1t51A12 PHE 13 HB3 -0.03 0.07 0.05 -0.04 3.06 3.11 1t51A12 PHE 13 HD2 -0.04 0.02 0.02 -0.04 7.28 7.25 1t51A12 PHE 13 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 1t51A12 PHE 13 HZ -0.00 -0.04 0.01 -0.04 7.32 7.25