============================================================================= 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 4 0.900 -8.928 -33.751 51.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2uG1 ALA 1 HA 0.01 -0.13 0.22 -0.75 4.34 3.69 3d2uG1 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 3d2uG1 LEU 2 H 0.01 0.00 0.08 -0.55 8.37 7.92 3d2uG1 LEU 2 HA 0.02 0.05 0.39 -0.75 4.35 4.05 3d2uG1 LEU 2 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 3d2uG1 LEU 2 HB3 0.02 0.16 0.09 -0.04 1.64 1.87 3d2uG1 LEU 2 HG 0.01 -0.05 0.06 -0.04 1.64 1.62 3d2uG1 LEU 2 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 3d2uG1 LEU 2 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3d2uG1 PRO 3 HA 0.07 0.13 0.62 -0.51 4.44 4.76 3d2uG1 PRO 3 HB2 0.13 -0.06 0.14 -0.04 2.28 2.44 3d2uG1 PRO 3 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 3d2uG1 PRO 3 HG2 0.03 0.04 -0.09 -0.04 2.03 1.97 3d2uG1 PRO 3 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 3d2uG1 PRO 3 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 3d2uG1 PRO 3 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 3d2uG1 HIS 4 H 0.51 0.06 0.16 -0.55 8.41 8.59 3d2uG1 HIS 4 HA 0.00 0.20 0.69 -0.75 4.63 4.77 3d2uG1 HIS 4 HB2 0.00 0.00 0.06 -0.04 3.26 3.28 3d2uG1 HIS 4 HB3 0.00 0.02 0.06 -0.04 3.20 3.24 3d2uG1 HIS 4 HD2 0.00 0.00 -0.03 -0.04 6.97 6.89 3d2uG1 HIS 4 HE1 0.00 0.02 0.03 -0.04 7.75 7.75 3d2uG1 ALA 5 H -0.19 0.06 0.06 -0.55 8.40 7.79 3d2uG1 ALA 5 HA -0.17 0.24 0.94 -0.75 4.34 4.59 3d2uG1 ALA 5 HB3 -0.43 0.01 -0.02 -0.04 1.41 0.94 3d2uG1 ILE 6 H -0.08 0.19 0.13 -0.55 8.25 7.94 3d2uG1 ILE 6 HA -0.03 0.18 0.88 -0.75 4.18 4.45 3d2uG1 ILE 6 HB -0.03 0.02 -0.01 -0.04 1.89 1.84 3d2uG1 ILE 6 HG12 -0.02 0.07 -0.35 -0.04 1.49 1.15 3d2uG1 ILE 6 HG13 -0.02 0.01 -0.13 -0.04 1.21 1.03 3d2uG1 ILE 6 HG23 -0.01 0.05 0.08 -0.04 0.93 1.01 3d2uG1 ILE 6 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 3d2uG1 LEU 7 H -0.02 0.13 0.14 -0.55 8.37 8.07 3d2uG1 LEU 7 HA -0.02 0.07 0.51 -0.75 4.35 4.15 3d2uG1 LEU 7 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3d2uG1 LEU 7 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 3d2uG1 LEU 7 HG -0.01 0.01 0.10 -0.04 1.64 1.71 3d2uG1 LEU 7 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 3d2uG1 LEU 7 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 3d2uG1 ARG 8 H -0.02 0.13 0.15 -0.55 8.46 8.17 3d2uG1 ARG 8 HA -0.02 0.20 0.52 -0.75 4.34 4.29 3d2uG1 ARG 8 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 3d2uG1 ARG 8 HB3 -0.01 0.04 0.14 -0.04 1.80 1.92 3d2uG1 ARG 8 HG2 -0.02 0.09 0.08 -0.04 1.67 1.78 3d2uG1 ARG 8 HG3 -0.01 -0.06 0.13 -0.04 1.67 1.68 3d2uG1 ARG 8 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 3d2uG1 ARG 8 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 3d2uG1 LEU 9 H -0.01 0.03 -0.60 -0.55 8.37 7.25 3d2uG1 LEU 9 HA -0.01 0.06 0.11 -0.75 4.35 3.76 3d2uG1 LEU 9 HB2 -0.00 0.04 0.03 -0.04 1.64 1.66 3d2uG1 LEU 9 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 3d2uG1 LEU 9 HG -0.01 0.10 -0.13 -0.04 1.64 1.56 3d2uG1 LEU 9 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 3d2uG1 LEU 9 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82