============================================================================= 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 -13.350 44.661 41.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2uC1 ALA 1 HA -0.03 -0.12 0.21 -0.75 4.34 3.64 3d2uC1 ALA 1 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 3d2uC1 LEU 2 H -0.06 0.00 0.07 -0.55 8.37 7.84 3d2uC1 LEU 2 HA -0.05 0.05 0.38 -0.75 4.35 3.98 3d2uC1 LEU 2 HB2 -0.08 -0.06 0.04 -0.04 1.64 1.50 3d2uC1 LEU 2 HB3 -0.06 0.16 0.07 -0.04 1.64 1.76 3d2uC1 LEU 2 HG -0.03 -0.06 0.07 -0.04 1.64 1.58 3d2uC1 LEU 2 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 3d2uC1 LEU 2 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 3d2uC1 PRO 3 HA -0.10 0.11 0.63 -0.51 4.44 4.58 3d2uC1 PRO 3 HB2 -0.00 -0.07 0.12 -0.04 2.28 2.29 3d2uC1 PRO 3 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 3d2uC1 PRO 3 HG2 -0.02 0.05 -0.03 -0.04 2.03 1.99 3d2uC1 PRO 3 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3d2uC1 PRO 3 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 3d2uC1 PRO 3 HD3 -0.03 0.16 0.15 -0.04 3.65 3.89 3d2uC1 HIS 4 H 0.04 0.09 0.16 -0.55 8.41 8.16 3d2uC1 HIS 4 HA 0.00 0.16 0.57 -0.75 4.63 4.60 3d2uC1 HIS 4 HB2 0.00 -0.04 0.10 -0.04 3.26 3.28 3d2uC1 HIS 4 HB3 0.00 -0.00 0.04 -0.04 3.20 3.20 3d2uC1 HIS 4 HD2 0.00 -0.02 0.05 -0.04 6.97 6.95 3d2uC1 HIS 4 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 3d2uC1 ALA 5 H 0.07 0.01 -0.03 -0.55 8.40 7.90 3d2uC1 ALA 5 HA 0.04 0.21 0.97 -0.75 4.34 4.81 3d2uC1 ALA 5 HB3 0.04 0.01 -0.02 -0.04 1.41 1.39 3d2uC1 ILE 6 H 0.02 0.20 0.16 -0.55 8.25 8.08 3d2uC1 ILE 6 HA 0.01 0.15 0.77 -0.75 4.18 4.36 3d2uC1 ILE 6 HB 0.01 0.04 -0.14 -0.04 1.89 1.76 3d2uC1 ILE 6 HG12 0.01 0.02 -0.03 -0.04 1.49 1.45 3d2uC1 ILE 6 HG13 0.01 0.03 -0.18 -0.04 1.21 1.04 3d2uC1 ILE 6 HG23 0.00 0.00 0.03 -0.04 0.93 0.92 3d2uC1 ILE 6 HD13 0.02 -0.02 0.08 -0.04 0.88 0.92 3d2uC1 LEU 7 H 0.00 0.12 0.12 -0.55 8.37 8.07 3d2uC1 LEU 7 HA 0.01 0.09 0.55 -0.75 4.35 4.24 3d2uC1 LEU 7 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 3d2uC1 LEU 7 HB3 0.00 0.05 -0.10 -0.04 1.64 1.56 3d2uC1 LEU 7 HG 0.00 0.00 -0.01 -0.04 1.64 1.60 3d2uC1 LEU 7 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3d2uC1 LEU 7 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 3d2uC1 ARG 8 H 0.00 0.14 0.14 -0.55 8.46 8.19 3d2uC1 ARG 8 HA 0.00 0.12 0.66 -0.75 4.34 4.36 3d2uC1 ARG 8 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 3d2uC1 ARG 8 HB3 0.00 0.01 0.05 -0.04 1.80 1.83 3d2uC1 ARG 8 HG2 0.01 0.09 0.02 -0.04 1.67 1.74 3d2uC1 ARG 8 HG3 0.00 -0.03 0.15 -0.04 1.67 1.75 3d2uC1 ARG 8 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 3d2uC1 ARG 8 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 3d2uC1 LEU 9 H 0.00 0.23 0.07 -0.55 8.37 8.12 3d2uC1 LEU 9 HA 0.00 0.24 0.70 -0.75 4.35 4.54 3d2uC1 LEU 9 HB2 0.00 0.01 0.06 -0.04 1.64 1.68 3d2uC1 LEU 9 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 3d2uC1 LEU 9 HG 0.00 0.09 -0.13 -0.04 1.64 1.57 3d2uC1 LEU 9 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3d2uC1 LEU 9 HD23 0.00 0.00 -0.28 -0.04 0.89 0.57