============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 1 1.040 3.815 -10.933 -1.641 -99.200 -91.000 TRP6 1 1.020 4.413 -13.051 -0.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t5mA6 TRP 2 HA 0.00 0.01 0.03 -0.75 4.62 3.91 1t5mA6 TRP 2 HB2 0.00 -0.02 0.01 -0.04 3.23 3.18 1t5mA6 TRP 2 HB3 0.00 0.00 0.01 -0.04 3.23 3.21 1t5mA6 TRP 2 HD1 0.00 -0.01 0.00 -0.04 7.22 7.17 1t5mA6 TRP 2 HE1 0.00 0.00 0.00 -0.04 10.20 10.16 1t5mA6 TRP 2 HE3 0.00 0.00 0.01 -0.04 7.59 7.56 1t5mA6 TRP 2 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 1t5mA6 TRP 2 HZ3 0.00 0.00 0.00 -0.04 7.13 7.09 1t5mA6 TRP 2 HH2 0.00 0.00 0.00 -0.04 7.19 7.15 1t5mA6 ASP 4 H 0.05 0.02 0.08 -0.55 8.40 8.00 1t5mA6 ASP 4 HA 0.02 -0.02 0.20 -0.75 4.63 4.07 1t5mA6 ASP 4 HB2 0.03 -0.08 0.05 -0.04 2.71 2.67 1t5mA6 ASP 4 HB3 0.02 0.17 -0.08 -0.04 2.70 2.77 1t5mA6 THR 5 H 0.03 -0.02 0.18 -0.55 8.28 7.92 1t5mA6 THR 5 HA 0.01 0.24 0.75 -0.75 4.39 4.64 1t5mA6 THR 5 HB 0.02 0.06 0.11 -0.04 4.32 4.47 1t5mA6 THR 5 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1t5mA6 GLY 6 H 0.02 0.01 0.07 -0.55 8.43 7.99 1t5mA6 GLY 6 HA2 0.01 0.04 0.22 -0.51 4.01 3.78 1t5mA6 GLY 6 HA3 0.01 0.17 0.54 -0.51 4.01 4.22 1t5mA6 ASP 8 H 0.01 0.01 -0.01 -0.55 8.40 7.87 1t5mA6 ASP 8 HA 0.01 0.18 -0.19 -0.75 4.63 3.87 1t5mA6 ASP 8 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 1t5mA6 ASP 8 HB3 0.01 -0.05 0.06 -0.04 2.70 2.67 1t5mA6 ASP 10 H 0.00 0.02 0.02 -0.55 8.40 7.89 1t5mA6 ASP 10 HA 0.00 -0.03 0.23 -0.75 4.63 4.08 1t5mA6 ASP 10 HB2 0.00 -0.03 0.10 -0.04 2.71 2.75 1t5mA6 ASP 10 HB3 0.00 -0.00 -0.00 -0.04 2.70 2.65 1t5mA6 GLY 11 H 0.00 0.01 -0.06 -0.55 8.43 7.84 1t5mA6 GLY 11 HA2 0.00 0.12 0.20 -0.51 4.01 3.83 1t5mA6 GLY 11 HA3 0.01 0.04 0.16 -0.51 4.01 3.70