============================================================================= 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. PHE 6 1.000 -17.070 -24.396 17.544 -99.200 -91.000 TYR 11 0.840 -15.062 -26.047 12.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhmC1 SER 1 HA -0.02 0.04 0.23 -0.75 4.49 3.99 1xhmC1 SER 1 HB2 -0.03 -0.16 0.15 -0.04 3.95 3.88 1xhmC1 SER 1 HB3 -0.03 0.05 0.01 -0.04 3.93 3.93 1xhmC1 ILE 2 H -0.05 0.22 0.13 -0.55 8.25 8.00 1xhmC1 ILE 2 HA -0.23 0.08 0.45 -0.75 4.18 3.73 1xhmC1 ILE 2 HB -0.06 0.04 0.05 -0.04 1.89 1.87 1xhmC1 ILE 2 HG12 -0.10 0.02 0.04 -0.04 1.49 1.41 1xhmC1 ILE 2 HG13 -0.05 -0.04 0.13 -0.04 1.21 1.21 1xhmC1 ILE 2 HG23 -0.62 0.01 0.03 -0.04 0.93 0.30 1xhmC1 ILE 2 HD13 -0.01 0.02 0.03 -0.04 0.88 0.87 1xhmC1 GLY 3 H 0.00 0.22 -0.25 -0.55 8.43 7.86 1xhmC1 GLY 3 HA2 0.33 0.09 0.37 -0.51 4.01 4.30 1xhmC1 GLY 3 HA3 0.11 0.12 0.23 -0.51 4.01 3.96 1xhmC1 LYS 4 H -0.02 0.30 -0.32 -0.55 8.42 7.84 1xhmC1 LYS 4 HA 0.02 0.04 0.38 -0.75 4.32 4.02 1xhmC1 LYS 4 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.92 1xhmC1 LYS 4 HB3 -0.03 0.23 0.14 -0.04 1.79 2.09 1xhmC1 LYS 4 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1xhmC1 LYS 4 HG3 -0.01 -0.01 -0.24 -0.04 1.46 1.15 1xhmC1 LYS 4 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 1xhmC1 LYS 4 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 1xhmC1 LYS 4 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xhmC1 LYS 4 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92 1xhmC1 ALA 5 H -0.12 0.24 -0.27 -0.55 8.40 7.70 1xhmC1 ALA 5 HA -0.04 0.04 0.44 -0.75 4.34 4.03 1xhmC1 ALA 5 HB3 -0.20 0.05 0.09 -0.04 1.41 1.30 1xhmC1 PHE 6 H -0.13 0.39 -0.17 -0.55 8.34 7.88 1xhmC1 PHE 6 HA 0.20 0.02 0.36 -0.75 4.62 4.45 1xhmC1 PHE 6 HB2 0.03 0.08 0.13 -0.04 3.15 3.35 1xhmC1 PHE 6 HB3 0.08 0.00 -0.04 -0.04 3.06 3.06 1xhmC1 PHE 6 HD2 -0.00 -0.03 -0.08 -0.04 7.28 7.12 1xhmC1 PHE 6 HE2 -0.06 -0.03 -0.07 -0.04 7.38 7.17 1xhmC1 PHE 6 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.15 1xhmC1 LYS 7 H 0.15 0.52 -0.28 -0.55 8.42 8.26 1xhmC1 LYS 7 HA 0.13 0.05 0.42 -0.75 4.32 4.17 1xhmC1 LYS 7 HB2 0.08 0.08 0.18 -0.04 1.87 2.17 1xhmC1 LYS 7 HB3 0.05 0.08 0.11 -0.04 1.79 2.00 1xhmC1 LYS 7 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 1xhmC1 LYS 7 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 1xhmC1 LYS 7 HD2 0.08 0.07 0.01 -0.04 1.69 1.81 1xhmC1 LYS 7 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1xhmC1 LYS 7 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 1xhmC1 LYS 7 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 1xhmC1 ILE 8 H 0.06 0.38 -0.16 -0.55 8.25 7.98 1xhmC1 ILE 8 HA 0.03 0.01 0.40 -0.75 4.18 3.86 1xhmC1 ILE 8 HB 0.02 0.12 0.15 -0.04 1.89 2.15 1xhmC1 ILE 8 HG12 0.01 -0.06 0.03 -0.04 1.49 1.44 1xhmC1 ILE 8 HG13 0.02 0.27 0.15 -0.04 1.21 1.61 1xhmC1 ILE 8 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1xhmC1 ILE 8 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.76 1xhmC1 LEU 9 H 0.12 0.52 -0.15 -0.55 8.37 8.32 1xhmC1 LEU 9 HA 0.02 -0.00 0.44 -0.75 4.35 4.05 1xhmC1 LEU 9 HB2 0.37 0.05 0.04 -0.04 1.64 2.05 1xhmC1 LEU 9 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 1xhmC1 LEU 9 HG 0.10 0.16 0.02 -0.04 1.64 1.88 1xhmC1 LEU 9 HD13 0.24 -0.04 -0.07 -0.04 0.93 1.03 1xhmC1 LEU 9 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 1xhmC1 GLY 10 H 0.04 0.27 -0.69 -0.55 8.43 7.50 1xhmC1 GLY 10 HA2 -0.04 0.00 0.29 -0.51 4.01 3.75 1xhmC1 GLY 10 HA3 -0.15 0.06 0.67 -0.51 4.01 4.08 1xhmC1 TYR 11 H 0.10 0.28 0.15 -0.55 8.29 8.28 1xhmC1 TYR 11 HA -0.00 0.14 0.74 -0.75 4.56 4.68 1xhmC1 TYR 11 HB2 0.07 0.05 -0.10 -0.04 3.06 3.03 1xhmC1 TYR 11 HB3 -0.05 0.03 -0.06 -0.04 2.98 2.86 1xhmC1 TYR 11 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.16 1xhmC1 TYR 11 HE2 0.06 -0.06 -0.04 -0.04 6.85 6.77 1xhmC1 PRO 12 HA 0.05 0.01 0.48 -0.51 4.44 4.46 1xhmC1 PRO 12 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1xhmC1 PRO 12 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1xhmC1 PRO 12 HG2 0.05 0.04 0.05 -0.04 2.03 2.13 1xhmC1 PRO 12 HG3 0.04 0.03 0.05 -0.04 2.03 2.12 1xhmC1 PRO 12 HD2 0.22 0.12 0.21 -0.04 3.68 4.19 1xhmC1 PRO 12 HD3 0.06 0.14 0.11 -0.04 3.65 3.93 1xhmC1 ASP 13 H 0.03 0.10 0.08 -0.55 8.40 8.06 1xhmC1 ASP 13 HA 0.03 0.02 0.20 -0.75 4.63 4.12 1xhmC1 ASP 13 HB2 0.01 0.20 -0.11 -0.04 2.71 2.76 1xhmC1 ASP 13 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71