============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. CYT 1 0.370 79.438 105.390 99.057 -99.200 -91.000 CYT 2 0.370 76.600 108.804 97.584 -99.200 -91.000 ADE 3 1.140 74.199 112.176 99.702 -99.200 -91.000 ADE6 3 0.900 73.150 110.162 99.267 -99.200 -91.000 PHE 4 1.000 72.478 122.394 94.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cpw41 CYT 74 H4' 0.01 -0.00 0.00 -0.04 4.00 3.97 3cpw41 CYT 74 H3' -0.05 0.00 0.00 -0.04 4.36 4.27 3cpw41 CYT 74 H1' 0.13 -0.00 0.00 -0.04 5.23 5.32 3cpw41 CYT 74 H5 -0.01 -0.00 0.00 -0.04 6.20 6.15 3cpw41 CYT 74 H6 -0.05 -0.00 0.00 -0.04 7.80 7.71 3cpw41 CYT 75 H4' -0.04 -0.00 0.00 -0.04 4.00 3.91 3cpw41 CYT 75 H3' -0.22 0.01 0.00 -0.04 4.36 4.11 3cpw41 CYT 75 H1' 0.05 -0.00 0.00 -0.04 5.23 5.24 3cpw41 CYT 75 H5 -0.78 -0.00 0.00 -0.04 6.20 5.38 3cpw41 CYT 75 H6 -0.60 0.00 0.00 -0.04 7.80 7.16 3cpw41 ADE 76 H4' 0.26 -0.03 0.00 -0.04 4.00 4.19 3cpw41 ADE 76 H3' 0.21 0.26 0.00 -0.04 4.36 4.79 3cpw41 ADE 76 H1' 1.13 -0.01 0.00 -0.04 5.23 6.31 3cpw41 ADE 76 H8 -0.07 0.03 0.00 -0.04 8.60 8.51 3cpw41 ADE 76 H2 -0.03 -0.01 0.00 -0.04 8.68 8.60 3cpw41 PHE 77 HA 0.03 0.00 0.00 -0.75 4.62 3.90 3cpw41 PHE 77 HB2 0.03 0.00 0.00 -0.04 3.15 3.14 3cpw41 PHE 77 HB3 0.05 0.00 0.00 -0.04 3.06 3.07 3cpw41 PHE 77 HD2 0.02 -0.00 0.00 -0.04 7.28 7.26 3cpw41 PHE 77 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 3cpw41 PHE 77 HZ 0.01 0.00 0.00 -0.04 7.32 7.29