============================================================================= 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. TRP 5 1.040 3.206 52.827 86.334 -99.200 -91.000 TRP6 5 1.020 1.913 53.500 88.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8qC1 GLU 1 HA -0.01 -0.07 0.16 -0.75 4.29 3.61 1u8qC1 GLU 1 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.04 1u8qC1 GLU 1 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1u8qC1 GLU 1 HG2 -0.03 0.15 -0.43 -0.04 2.34 1.98 1u8qC1 GLU 1 HG3 -0.04 -0.01 -0.07 -0.04 2.34 2.18 1u8qC1 LEU 2 H -0.02 0.05 0.07 -0.55 8.37 7.92 1u8qC1 LEU 2 HA -0.01 0.03 0.46 -0.75 4.35 4.07 1u8qC1 LEU 2 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 1u8qC1 LEU 2 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1u8qC1 LEU 2 HG -0.00 -0.02 -0.01 -0.04 1.64 1.58 1u8qC1 LEU 2 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1u8qC1 LEU 2 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 1u8qC1 GLU 3 H -0.01 0.04 0.14 -0.55 8.60 8.22 1u8qC1 GLU 3 HA -0.05 0.13 0.39 -0.75 4.29 4.01 1u8qC1 GLU 3 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 1u8qC1 GLU 3 HB3 0.03 -0.11 -0.04 -0.04 1.99 1.83 1u8qC1 GLU 3 HG2 0.00 0.10 0.09 -0.04 2.34 2.49 1u8qC1 GLU 3 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 1u8qC1 LYS 4 H -0.18 0.12 0.16 -0.55 8.42 7.96 1u8qC1 LYS 4 HA -0.32 0.16 0.39 -0.75 4.32 3.81 1u8qC1 LYS 4 HB2 -0.46 0.04 0.15 -0.04 1.87 1.56 1u8qC1 LYS 4 HB3 -0.98 -0.06 0.15 -0.04 1.79 0.85 1u8qC1 LYS 4 HG2 -2.11 0.01 -0.17 -0.04 1.46 -0.85 1u8qC1 LYS 4 HG3 -0.74 0.03 0.05 -0.04 1.46 0.75 1u8qC1 LYS 4 HD2 -0.48 0.00 0.03 -0.04 1.69 1.20 1u8qC1 LYS 4 HD3 -1.14 -0.01 -0.00 -0.04 1.68 0.47 1u8qC1 LYS 4 HE2 -0.20 -0.00 -0.00 -0.04 2.99 2.75 1u8qC1 LYS 4 HE3 -0.94 0.00 -0.02 -0.04 2.99 2.00 1u8qC1 TRP 5 H -0.02 0.04 -0.13 -0.55 7.97 7.32 1u8qC1 TRP 5 HA 0.00 0.22 0.53 -0.75 4.62 4.62 1u8qC1 TRP 5 HB2 0.00 -0.02 0.07 -0.04 3.23 3.25 1u8qC1 TRP 5 HB3 0.00 0.04 0.13 -0.04 3.23 3.36 1u8qC1 TRP 5 HD1 0.00 -0.00 0.02 -0.04 7.22 7.20 1u8qC1 TRP 5 HE1 0.00 0.02 0.00 -0.04 10.20 10.18 1u8qC1 TRP 5 HE3 0.00 0.04 -0.05 -0.04 7.59 7.54 1u8qC1 TRP 5 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 1u8qC1 TRP 5 HZ3 0.00 0.02 -0.03 -0.04 7.13 7.08 1u8qC1 TRP 5 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1u8qC1 ALA 6 H 0.01 0.40 -0.78 -0.55 8.40 7.49 1u8qC1 ALA 6 HA 0.07 -0.51 0.41 -0.75 4.34 3.57 1u8qC1 ALA 6 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.28 1u8qC1 SER 7 H 0.06 0.13 0.04 -0.55 8.46 8.15 1u8qC1 SER 7 HA 0.05 0.13 0.18 -0.75 4.49 4.10 1u8qC1 SER 7 HB2 0.03 0.00 -0.04 -0.04 3.95 3.90 1u8qC1 SER 7 HB3 0.02 0.04 0.08 -0.04 3.93 4.03