============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 8 1.000 -9.272 -2.409 -11.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1myuA12 ASP 1 H 0.00 0.00 0.08 -0.55 8.40 7.93 1myuA12 ASP 1 HA 0.00 -0.03 0.12 -0.75 4.63 3.97 1myuA12 ASP 1 HB2 0.00 -0.02 0.02 -0.04 2.71 2.67 1myuA12 ASP 1 HB3 0.00 -0.01 -0.08 -0.04 2.70 2.57 1myuA12 VAL 2 H 0.01 0.13 0.06 -0.55 8.24 7.89 1myuA12 VAL 2 HA 0.01 0.08 0.45 -0.75 4.13 3.92 1myuA12 VAL 2 HB 0.02 0.05 0.02 -0.04 2.12 2.16 1myuA12 VAL 2 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 1myuA12 VAL 2 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 1myuA12 PRO 3 HA 0.01 0.12 0.57 -0.51 4.44 4.64 1myuA12 PRO 3 HB2 0.01 -0.21 0.07 -0.04 2.28 2.11 1myuA12 PRO 3 HB3 0.01 0.12 0.15 -0.04 2.02 2.25 1myuA12 PRO 3 HG2 0.02 -0.05 0.11 -0.04 2.03 2.07 1myuA12 PRO 3 HG3 0.01 0.11 0.12 -0.04 2.03 2.24 1myuA12 PRO 3 HD2 0.02 0.03 0.25 -0.04 3.68 3.93 1myuA12 PRO 3 HD3 0.01 0.37 0.35 -0.04 3.65 4.35 1myuA12 LYS 4 H 0.02 0.21 0.22 -0.55 8.42 8.32 1myuA12 LYS 4 HA 0.08 0.17 0.56 -0.75 4.32 4.39 1myuA12 LYS 4 HB2 0.03 0.00 0.14 -0.04 1.87 2.01 1myuA12 LYS 4 HB3 0.13 0.04 0.07 -0.04 1.79 1.98 1myuA12 LYS 4 HG2 0.07 0.03 0.04 -0.04 1.46 1.56 1myuA12 LYS 4 HG3 0.04 0.06 -0.00 -0.04 1.46 1.51 1myuA12 LYS 4 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 1myuA12 LYS 4 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1myuA12 LYS 4 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1myuA12 LYS 4 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1myuA12 SER 5 H 0.02 0.09 -0.09 -0.55 8.46 7.93 1myuA12 SER 5 HA -0.01 0.15 0.46 -0.75 4.49 4.34 1myuA12 SER 5 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 1myuA12 SER 5 HB3 -0.00 0.07 -0.06 -0.04 3.93 3.90 1myuA12 ASP 6 H 0.06 0.20 -0.59 -0.55 8.40 7.53 1myuA12 ASP 6 HA 0.05 0.13 0.47 -0.75 4.63 4.53 1myuA12 ASP 6 HB2 0.03 -0.03 0.08 -0.04 2.71 2.74 1myuA12 ASP 6 HB3 0.04 0.24 0.07 -0.04 2.70 3.01 1myuA12 GLN 7 H 0.11 0.22 -0.25 -0.55 8.47 8.00 1myuA12 GLN 7 HA 0.03 0.10 0.47 -0.75 4.36 4.21 1myuA12 GLN 7 HB2 0.07 0.01 0.14 -0.04 2.15 2.33 1myuA12 GLN 7 HB3 0.04 0.05 -0.01 -0.04 2.02 2.06 1myuA12 GLN 7 HG2 -0.00 -0.00 0.09 -0.04 2.40 2.44 1myuA12 GLN 7 HG3 0.01 0.00 0.02 -0.04 2.39 2.39 1myuA12 GLN 7 HE21 -0.07 -0.03 0.09 -0.04 6.97 6.91 1myuA12 GLN 7 HE22 -0.09 0.00 0.00 -0.04 7.69 7.57 1myuA12 PHE 8 H 0.29 0.12 -0.52 -0.55 8.34 7.68 1myuA12 PHE 8 HA 0.00 0.10 0.57 -0.75 4.62 4.54 1myuA12 PHE 8 HB2 0.00 0.01 0.16 -0.04 3.15 3.28 1myuA12 PHE 8 HB3 0.00 0.04 -0.04 -0.04 3.06 3.02 1myuA12 PHE 8 HD2 0.00 0.13 0.01 -0.04 7.28 7.39 1myuA12 PHE 8 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1myuA12 PHE 8 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1myuA12 VAL 9 H 0.14 0.29 -0.11 -0.55 8.24 8.01 1myuA12 VAL 9 HA 0.07 0.31 0.53 -0.75 4.13 4.29 1myuA12 VAL 9 HB 0.04 0.01 0.04 -0.04 2.12 2.17 1myuA12 VAL 9 HG13 0.06 -0.04 0.02 -0.04 0.97 0.97 1myuA12 VAL 9 HG23 0.05 0.06 0.10 -0.04 0.95 1.11 1myuA12 GLY 10 H 0.05 0.22 -0.36 -0.55 8.43 7.79 1myuA12 GLY 10 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 1myuA12 GLY 10 HA3 0.01 -0.00 0.27 -0.51 4.01 3.78 1myuA12 LEU 11 H -0.02 0.20 -0.30 -0.55 8.37 7.71 1myuA12 LEU 11 HA -0.02 0.08 0.56 -0.75 4.35 4.22 1myuA12 LEU 11 HB2 -0.04 -0.05 0.02 -0.04 1.64 1.53 1myuA12 LEU 11 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 1myuA12 LEU 11 HG -0.08 0.10 0.14 -0.04 1.64 1.75 1myuA12 LEU 11 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 1myuA12 LEU 11 HD23 -0.17 -0.03 0.04 -0.04 0.89 0.70 1myuA12 MET 12 H 0.00 0.38 -0.20 -0.55 8.47 8.10 1myuA12 MET 12 HA 0.00 0.16 0.58 -0.75 4.52 4.51 1myuA12 MET 12 HB2 0.01 -0.07 0.03 -0.04 2.15 2.08 1myuA12 MET 12 HB3 0.05 0.26 0.15 -0.04 2.03 2.45 1myuA12 MET 12 HG2 0.03 0.01 0.05 -0.04 2.63 2.68 1myuA12 MET 12 HG3 0.03 -0.04 0.02 -0.04 2.56 2.53 1myuA12 MET 12 HE3 0.07 0.02 -0.05 -0.04 2.10 2.10