============================================================================= 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 -3.060 -9.233 -1.641 -99.200 -91.000 TRP6 1 1.020 -3.810 -10.582 -3.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t5nA17 TRP 2 HA 0.00 -0.01 0.05 -0.75 4.62 3.90 1t5nA17 TRP 2 HB2 0.00 0.01 0.02 -0.04 3.23 3.22 1t5nA17 TRP 2 HB3 0.00 -0.00 0.03 -0.04 3.23 3.22 1t5nA17 TRP 2 HD1 0.00 -0.01 0.01 -0.04 7.22 7.17 1t5nA17 TRP 2 HE1 0.00 -0.00 0.00 -0.04 10.20 10.16 1t5nA17 TRP 2 HE3 0.00 0.01 0.01 -0.04 7.59 7.56 1t5nA17 TRP 2 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 1t5nA17 TRP 2 HZ3 0.00 0.00 0.00 -0.04 7.13 7.10 1t5nA17 TRP 2 HH2 0.00 0.00 0.00 -0.04 7.19 7.15 1t5nA17 ASP 4 H 0.03 0.02 0.10 -0.55 8.40 8.00 1t5nA17 ASP 4 HA 0.02 -0.01 0.02 -0.75 4.63 3.91 1t5nA17 ASP 4 HB2 -0.00 -0.07 0.28 -0.04 2.71 2.88 1t5nA17 ASP 4 HB3 0.00 0.02 -0.04 -0.04 2.70 2.64 1t5nA17 THR 5 H 0.02 0.04 0.12 -0.55 8.28 7.91 1t5nA17 THR 5 HA 0.02 0.10 0.07 -0.75 4.39 3.83 1t5nA17 THR 5 HB 0.02 0.02 -0.00 -0.04 4.32 4.31 1t5nA17 THR 5 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 1t5nA17 GLY 6 H 0.01 0.05 0.07 -0.55 8.43 8.02 1t5nA17 GLY 6 HA2 0.01 0.02 0.27 -0.51 4.01 3.79 1t5nA17 GLY 6 HA3 0.01 0.25 0.38 -0.51 4.01 4.14 1t5nA17 ASP 8 H -0.00 0.09 -0.02 -0.55 8.40 7.92 1t5nA17 ASP 8 HA -0.01 0.00 0.11 -0.75 4.63 3.98 1t5nA17 ASP 8 HB2 -0.01 0.00 0.04 -0.04 2.71 2.70 1t5nA17 ASP 8 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.70 1t5nA17 ASP 10 H -0.03 0.09 0.12 -0.55 8.40 8.04 1t5nA17 ASP 10 HA -0.02 -0.01 0.20 -0.75 4.63 4.04 1t5nA17 ASP 10 HB2 -0.04 0.00 0.09 -0.04 2.71 2.73 1t5nA17 ASP 10 HB3 -0.02 0.00 0.02 -0.04 2.70 2.65 1t5nA17 GLY 11 H -0.01 0.09 -0.04 -0.55 8.43 7.92 1t5nA17 GLY 11 HA2 -0.00 0.20 0.32 -0.51 4.01 4.01 1t5nA17 GLY 11 HA3 -0.00 0.03 0.06 -0.51 4.01 3.58