============================================================================= 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. TYR 5 0.840 3.351 53.054 86.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8mC1 GLU 1 HA -0.01 -0.07 0.15 -0.75 4.29 3.61 1u8mC1 GLU 1 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 1u8mC1 GLU 1 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1u8mC1 GLU 1 HG2 -0.01 0.13 -0.39 -0.04 2.34 2.03 1u8mC1 GLU 1 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.22 1u8mC1 LEU 2 H -0.01 0.05 0.07 -0.55 8.37 7.94 1u8mC1 LEU 2 HA -0.00 0.05 0.52 -0.75 4.35 4.16 1u8mC1 LEU 2 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 1u8mC1 LEU 2 HB3 -0.01 0.02 -0.00 -0.04 1.64 1.61 1u8mC1 LEU 2 HG -0.00 -0.01 0.00 -0.04 1.64 1.59 1u8mC1 LEU 2 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1u8mC1 LEU 2 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1u8mC1 ASP 3 H 0.00 0.05 0.16 -0.55 8.40 8.07 1u8mC1 ASP 3 HA -0.01 0.14 0.41 -0.75 4.63 4.41 1u8mC1 ASP 3 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 1u8mC1 ASP 3 HB3 0.03 -0.04 0.05 -0.04 2.70 2.71 1u8mC1 LYS 4 H -0.07 0.13 0.16 -0.55 8.42 8.09 1u8mC1 LYS 4 HA -0.20 0.12 0.37 -0.75 4.32 3.86 1u8mC1 LYS 4 HB2 -0.19 0.01 0.16 -0.04 1.87 1.81 1u8mC1 LYS 4 HB3 -0.55 -0.04 0.09 -0.04 1.79 1.25 1u8mC1 LYS 4 HG2 -0.89 0.02 -0.08 -0.04 1.46 0.48 1u8mC1 LYS 4 HG3 -0.30 0.02 0.08 -0.04 1.46 1.23 1u8mC1 LYS 4 HD2 -0.14 -0.00 0.03 -0.04 1.69 1.53 1u8mC1 LYS 4 HD3 -0.28 -0.01 -0.00 -0.04 1.68 1.34 1u8mC1 LYS 4 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.90 1u8mC1 LYS 4 HE3 -0.16 0.00 -0.00 -0.04 2.99 2.79 1u8mC1 TYR 5 H 0.02 -0.02 -0.31 -0.55 8.29 7.43 1u8mC1 TYR 5 HA 0.00 0.31 0.94 -0.75 4.56 5.06 1u8mC1 TYR 5 HB2 0.00 -0.04 0.03 -0.04 3.06 3.01 1u8mC1 TYR 5 HB3 0.00 0.03 0.15 -0.04 2.98 3.11 1u8mC1 TYR 5 HD2 0.00 0.01 -0.02 -0.04 7.15 7.10 1u8mC1 TYR 5 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1u8mC1 ALA 6 H 0.01 0.52 -0.35 -0.55 8.40 8.03 1u8mC1 ALA 6 HA 0.05 0.08 0.52 -0.75 4.34 4.24 1u8mC1 ALA 6 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1u8mC1 SER 7 H 0.02 0.11 0.06 -0.55 8.46 8.10 1u8mC1 SER 7 HA 0.01 0.02 0.19 -0.75 4.49 3.95 1u8mC1 SER 7 HB2 0.01 0.36 0.31 -0.04 3.95 4.58 1u8mC1 SER 7 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94