============================================================================= 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 4 0.840 40.713 13.454 16.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qpyB1 LEU 922 HA 0.07 -0.07 0.20 -0.75 4.35 3.80 2qpyB1 LEU 922 HB2 0.21 -0.08 0.16 -0.04 1.64 1.88 2qpyB1 LEU 922 HB3 0.03 0.04 0.08 -0.04 1.64 1.74 2qpyB1 LEU 922 HG 0.01 0.03 0.03 -0.04 1.64 1.67 2qpyB1 LEU 922 HD13 0.21 0.00 -0.03 -0.04 0.93 1.07 2qpyB1 LEU 922 HD23 -0.25 0.01 0.02 -0.04 0.89 0.62 2qpyB1 LEU 923 H 0.05 0.20 0.13 -0.55 8.37 8.20 2qpyB1 LEU 923 HA 0.03 0.14 0.50 -0.75 4.35 4.26 2qpyB1 LEU 923 HB2 0.02 0.07 0.12 -0.04 1.64 1.81 2qpyB1 LEU 923 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 2qpyB1 LEU 923 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 2qpyB1 LEU 923 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 2qpyB1 LEU 923 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 2qpyB1 ARG 924 H 0.05 0.12 -0.05 -0.55 8.46 8.02 2qpyB1 ARG 924 HA 0.01 0.10 0.41 -0.75 4.34 4.10 2qpyB1 ARG 924 HB2 0.03 0.03 0.08 -0.04 1.90 1.99 2qpyB1 ARG 924 HB3 0.05 -0.03 0.03 -0.04 1.80 1.82 2qpyB1 ARG 924 HG2 0.03 0.02 -0.06 -0.04 1.67 1.62 2qpyB1 ARG 924 HG3 0.04 0.04 -0.32 -0.04 1.67 1.39 2qpyB1 ARG 924 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 2qpyB1 ARG 924 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 2qpyB1 TYR 925 H 0.16 0.06 -0.51 -0.55 8.29 7.46 2qpyB1 TYR 925 HA 0.00 0.06 0.29 -0.75 4.56 4.16 2qpyB1 TYR 925 HB2 0.00 -0.04 0.04 -0.04 3.06 3.02 2qpyB1 TYR 925 HB3 0.00 0.17 0.08 -0.04 2.98 3.19 2qpyB1 TYR 925 HD2 0.00 0.10 0.01 -0.04 7.15 7.21 2qpyB1 TYR 925 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 2qpyB1 LEU 926 H -0.11 0.23 -0.37 -0.55 8.37 7.57 2qpyB1 LEU 926 HA -0.56 0.05 0.51 -0.75 4.35 3.60 2qpyB1 LEU 926 HB2 -0.10 0.12 0.17 -0.04 1.64 1.79 2qpyB1 LEU 926 HB3 -0.16 -0.03 0.03 -0.04 1.64 1.44 2qpyB1 LEU 926 HG -0.07 0.14 0.07 -0.04 1.64 1.73 2qpyB1 LEU 926 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 2qpyB1 LEU 926 HD23 -0.34 -0.01 -0.03 -0.04 0.89 0.47 2qpyB1 LEU 927 H -0.07 0.45 -0.03 -0.55 8.37 8.17 2qpyB1 LEU 927 HA -0.05 -0.01 0.38 -0.75 4.35 3.92 2qpyB1 LEU 927 HB2 -0.02 -0.03 0.24 -0.04 1.64 1.79 2qpyB1 LEU 927 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 2qpyB1 LEU 927 HG -0.02 -0.01 0.05 -0.04 1.64 1.61 2qpyB1 LEU 927 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2qpyB1 LEU 927 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 2qpyB1 ASP 928 H -0.05 0.37 -0.33 -0.55 8.40 7.84 2qpyB1 ASP 928 HA -0.03 0.26 1.05 -0.75 4.63 5.15 2qpyB1 ASP 928 HB2 -0.00 -0.03 0.19 -0.04 2.71 2.83 2qpyB1 ASP 928 HB3 -0.01 -0.06 -0.04 -0.04 2.70 2.55 2qpyB1 LYS 929 H -0.10 0.27 -0.24 -0.55 8.42 7.80 2qpyB1 LYS 929 HA -0.03 0.04 0.43 -0.75 4.32 4.00 2qpyB1 LYS 929 HB2 -0.10 0.04 0.04 -0.04 1.87 1.81 2qpyB1 LYS 929 HB3 -0.06 -0.14 0.12 -0.04 1.79 1.66 2qpyB1 LYS 929 HG2 -0.31 0.30 0.15 -0.04 1.46 1.56 2qpyB1 LYS 929 HG3 -0.35 0.01 0.17 -0.04 1.46 1.25 2qpyB1 LYS 929 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2qpyB1 LYS 929 HD3 -0.45 -0.04 -0.02 -0.04 1.68 1.13 2qpyB1 LYS 929 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 2qpyB1 LYS 929 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2qpyB1 ASP 930 H -0.01 0.12 0.10 -0.55 8.40 8.07 2qpyB1 ASP 930 HA -0.01 0.17 0.82 -0.75 4.63 4.86 2qpyB1 ASP 930 HB2 0.01 -0.05 0.09 -0.04 2.71 2.72 2qpyB1 ASP 930 HB3 0.00 -0.02 0.00 -0.04 2.70 2.65 2qpyB1 ASP 931 H -0.01 0.42 0.00 -0.55 8.40 8.26 2qpyB1 ASP 931 HA -0.00 0.12 0.29 -0.75 4.63 4.28 2qpyB1 ASP 931 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 2qpyB1 ASP 931 HB3 -0.00 0.10 -0.21 -0.04 2.70 2.55