============================================================================= 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. HIS 5 0.900 3.755 53.114 86.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8oC1 GLU 1 HA 0.00 -0.07 0.14 -0.75 4.29 3.62 1u8oC1 GLU 1 HB2 0.00 -0.12 0.15 -0.04 2.09 2.07 1u8oC1 GLU 1 HB3 0.00 -0.02 0.07 -0.04 1.99 1.99 1u8oC1 GLU 1 HG2 0.00 0.43 -0.31 -0.04 2.34 2.42 1u8oC1 GLU 1 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26 1u8oC1 LEU 2 H 0.00 0.03 0.11 -0.55 8.37 7.97 1u8oC1 LEU 2 HA 0.01 0.05 0.52 -0.75 4.35 4.18 1u8oC1 LEU 2 HB2 0.00 0.02 0.13 -0.04 1.64 1.76 1u8oC1 LEU 2 HB3 0.01 -0.07 0.09 -0.04 1.64 1.63 1u8oC1 LEU 2 HG 0.00 0.02 0.04 -0.04 1.64 1.67 1u8oC1 LEU 2 HD13 0.01 -0.05 0.02 -0.04 0.93 0.87 1u8oC1 LEU 2 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1u8oC1 ASP 3 H 0.02 0.02 0.17 -0.55 8.40 8.06 1u8oC1 ASP 3 HA 0.03 0.21 0.44 -0.75 4.63 4.55 1u8oC1 ASP 3 HB2 0.04 0.13 0.13 -0.04 2.71 2.97 1u8oC1 ASP 3 HB3 0.06 -0.04 0.09 -0.04 2.70 2.77 1u8oC1 LYS 4 H 0.09 0.16 0.14 -0.55 8.42 8.26 1u8oC1 LYS 4 HA -0.07 0.20 0.54 -0.75 4.32 4.25 1u8oC1 LYS 4 HB2 -0.03 0.03 0.10 -0.04 1.87 1.92 1u8oC1 LYS 4 HB3 -0.10 -0.00 0.06 -0.04 1.79 1.70 1u8oC1 LYS 4 HG2 -0.44 0.01 0.03 -0.04 1.46 1.02 1u8oC1 LYS 4 HG3 -0.14 0.03 0.11 -0.04 1.46 1.41 1u8oC1 LYS 4 HD2 -0.05 0.01 0.02 -0.04 1.69 1.62 1u8oC1 LYS 4 HD3 -0.10 -0.01 -0.00 -0.04 1.68 1.54 1u8oC1 LYS 4 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 1u8oC1 LYS 4 HE3 -0.14 -0.00 0.01 -0.04 2.99 2.82 1u8oC1 HIS 5 H 0.21 0.04 -0.20 -0.55 8.41 7.91 1u8oC1 HIS 5 HA 0.00 0.24 0.76 -0.75 4.63 4.88 1u8oC1 HIS 5 HB2 0.00 0.02 0.04 -0.04 3.26 3.29 1u8oC1 HIS 5 HB3 0.00 0.05 0.13 -0.04 3.20 3.33 1u8oC1 HIS 5 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 1u8oC1 HIS 5 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 1u8oC1 ALA 6 H 0.05 0.19 -0.48 -0.55 8.40 7.61 1u8oC1 ALA 6 HA 0.05 0.07 0.35 -0.75 4.34 4.05 1u8oC1 ALA 6 HB3 0.02 -0.04 0.11 -0.04 1.41 1.46 1u8oC1 SER 7 H 0.02 0.08 -0.07 -0.55 8.46 7.94 1u8oC1 SER 7 HA 0.01 0.16 0.31 -0.75 4.49 4.22 1u8oC1 SER 7 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1u8oC1 SER 7 HB3 0.01 0.00 0.04 -0.04 3.93 3.93