============================================================================= 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 4.905 -9.038 -3.131 -99.200 -91.000 TRP6 1 1.020 6.193 -10.303 -1.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t5mA9 TRP 2 HA 0.00 0.02 0.03 -0.75 4.62 3.91 1t5mA9 TRP 2 HB2 0.00 0.01 0.02 -0.04 3.23 3.21 1t5mA9 TRP 2 HB3 0.00 -0.00 0.02 -0.04 3.23 3.20 1t5mA9 TRP 2 HD1 0.00 -0.01 0.01 -0.04 7.22 7.18 1t5mA9 TRP 2 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.14 1t5mA9 TRP 2 HE3 0.00 0.01 0.02 -0.04 7.59 7.57 1t5mA9 TRP 2 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.39 1t5mA9 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.10 1t5mA9 TRP 2 HH2 0.00 0.00 0.00 -0.04 7.19 7.16 1t5mA9 ASP 4 H -0.21 0.02 0.08 -0.55 8.40 7.74 1t5mA9 ASP 4 HA -0.17 -0.01 0.22 -0.75 4.63 3.92 1t5mA9 ASP 4 HB2 -0.15 -0.04 0.05 -0.04 2.71 2.53 1t5mA9 ASP 4 HB3 -0.09 0.00 -0.14 -0.04 2.70 2.43 1t5mA9 THR 5 H -0.08 -0.05 0.10 -0.55 8.28 7.70 1t5mA9 THR 5 HA -0.05 0.24 0.77 -0.75 4.39 4.61 1t5mA9 THR 5 HB -0.04 0.04 0.08 -0.04 4.32 4.36 1t5mA9 THR 5 HG23 -0.02 -0.02 0.10 -0.04 1.22 1.23 1t5mA9 GLY 6 H -0.04 -0.00 0.08 -0.55 8.43 7.93 1t5mA9 GLY 6 HA2 -0.02 0.02 0.10 -0.51 4.01 3.60 1t5mA9 GLY 6 HA3 -0.02 0.22 0.14 -0.51 4.01 3.84 1t5mA9 ASP 8 H -0.01 0.12 0.02 -0.55 8.40 7.98 1t5mA9 ASP 8 HA -0.01 0.08 -0.15 -0.75 4.63 3.79 1t5mA9 ASP 8 HB2 -0.01 0.04 0.22 -0.04 2.71 2.92 1t5mA9 ASP 8 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.73 1t5mA9 ASP 10 H -0.00 0.09 0.07 -0.55 8.40 8.01 1t5mA9 ASP 10 HA -0.00 -0.01 0.25 -0.75 4.63 4.11 1t5mA9 ASP 10 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.67 1t5mA9 ASP 10 HB3 -0.00 -0.01 -0.04 -0.04 2.70 2.61 1t5mA9 GLY 11 H -0.00 0.11 0.05 -0.55 8.43 8.04 1t5mA9 GLY 11 HA2 -0.00 0.16 0.20 -0.51 4.01 3.85 1t5mA9 GLY 11 HA3 -0.01 -0.01 0.18 -0.51 4.01 3.66