============================================================================= 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 9 0.840 30.746 28.294 29.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr8C1 LEU 1 HA 0.00 -0.12 0.23 -0.75 4.35 3.71 1xr8C1 LEU 1 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1xr8C1 LEU 1 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1xr8C1 LEU 1 HG 0.00 0.17 -0.19 -0.04 1.64 1.59 1xr8C1 LEU 1 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1xr8C1 LEU 1 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1xr8C1 GLU 2 H 0.00 0.04 0.07 -0.55 8.60 8.16 1xr8C1 GLU 2 HA 0.01 0.05 0.35 -0.75 4.29 3.95 1xr8C1 GLU 2 HB2 0.01 -0.04 0.02 -0.04 2.09 2.03 1xr8C1 GLU 2 HB3 0.01 0.18 -0.06 -0.04 1.99 2.07 1xr8C1 GLU 2 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 1xr8C1 GLU 2 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 1xr8C1 LYS 3 H 0.01 0.10 0.16 -0.55 8.42 8.13 1xr8C1 LYS 3 HA 0.00 0.06 0.55 -0.75 4.32 4.17 1xr8C1 LYS 3 HB2 0.00 0.02 0.12 -0.04 1.87 1.96 1xr8C1 LYS 3 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1xr8C1 LYS 3 HG2 -0.00 0.19 -0.13 -0.04 1.46 1.48 1xr8C1 LYS 3 HG3 -0.00 -0.14 0.10 -0.04 1.46 1.37 1xr8C1 LYS 3 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 1xr8C1 LYS 3 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1xr8C1 LYS 3 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1xr8C1 LYS 3 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1xr8C1 ALA 4 H 0.00 0.07 0.18 -0.55 8.40 8.10 1xr8C1 ALA 4 HA 0.00 0.10 0.29 -0.75 4.34 3.99 1xr8C1 ALA 4 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1xr8C1 ARG 5 H -0.00 0.08 0.08 -0.55 8.46 8.07 1xr8C1 ARG 5 HA 0.01 0.32 1.07 -0.75 4.34 4.98 1xr8C1 ARG 5 HB2 -0.00 -0.02 -0.02 -0.04 1.90 1.81 1xr8C1 ARG 5 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 1xr8C1 ARG 5 HG2 0.00 0.04 -0.09 -0.04 1.67 1.58 1xr8C1 ARG 5 HG3 0.00 -0.05 -0.55 -0.04 1.67 1.02 1xr8C1 ARG 5 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1xr8C1 ARG 5 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1xr8C1 GLY 6 H 0.00 0.18 0.02 -0.55 8.43 8.08 1xr8C1 GLY 6 HA2 -0.02 -0.05 0.41 -0.51 4.01 3.84 1xr8C1 GLY 6 HA3 -0.01 0.14 0.41 -0.51 4.01 4.04 1xr8C1 SER 7 H -0.03 0.08 0.11 -0.55 8.46 8.08 1xr8C1 SER 7 HA -0.00 0.02 0.40 -0.75 4.49 4.15 1xr8C1 SER 7 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 1xr8C1 SER 7 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.93 1xr8C1 THR 8 H 0.02 0.05 0.18 -0.55 8.28 7.97 1xr8C1 THR 8 HA 0.14 0.09 0.51 -0.75 4.39 4.38 1xr8C1 THR 8 HB 0.09 0.02 0.07 -0.04 4.32 4.46 1xr8C1 THR 8 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 1xr8C1 TYR 9 H 0.56 0.08 0.07 -0.55 8.29 8.45 1xr8C1 TYR 9 HA 0.00 0.16 0.40 -0.75 4.56 4.36 1xr8C1 TYR 9 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 1xr8C1 TYR 9 HB3 0.00 0.03 0.07 -0.04 2.98 3.03 1xr8C1 TYR 9 HD2 0.00 -0.05 0.06 -0.04 7.15 7.12 1xr8C1 TYR 9 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82