============================================================================= 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 1.028 -7.248 1.894 -99.200 -91.000 TRP6 1 1.020 2.628 -8.588 2.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t5nA12 TRP 2 HA 0.00 -0.03 0.05 -0.75 4.62 3.88 1t5nA12 TRP 2 HB2 0.00 -0.01 0.05 -0.04 3.23 3.23 1t5nA12 TRP 2 HB3 0.00 0.13 0.08 -0.04 3.23 3.40 1t5nA12 TRP 2 HD1 0.00 -0.03 -0.12 -0.04 7.22 7.04 1t5nA12 TRP 2 HE1 0.00 -0.02 -0.03 -0.04 10.20 10.11 1t5nA12 TRP 2 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1t5nA12 TRP 2 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1t5nA12 TRP 2 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 1t5nA12 TRP 2 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 1t5nA12 ASP 4 H 0.12 -0.01 0.06 -0.55 8.40 8.02 1t5nA12 ASP 4 HA 0.03 0.07 0.22 -0.75 4.63 4.19 1t5nA12 ASP 4 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 1t5nA12 ASP 4 HB3 0.05 -0.00 0.01 -0.04 2.70 2.72 1t5nA12 THR 5 H -0.02 0.08 0.05 -0.55 8.28 7.85 1t5nA12 THR 5 HA -0.04 0.16 0.20 -0.75 4.39 3.96 1t5nA12 THR 5 HB -0.09 -0.01 0.10 -0.04 4.32 4.28 1t5nA12 THR 5 HG23 -0.20 0.01 0.03 -0.04 1.22 1.02 1t5nA12 GLY 6 H -0.04 0.04 0.10 -0.55 8.43 7.98 1t5nA12 GLY 6 HA2 -0.02 0.02 0.22 -0.51 4.01 3.73 1t5nA12 GLY 6 HA3 -0.02 0.08 0.36 -0.51 4.01 3.93 1t5nA12 ASP 8 H 0.01 0.07 -0.01 -0.55 8.40 7.91 1t5nA12 ASP 8 HA 0.00 -0.03 -0.00 -0.75 4.63 3.85 1t5nA12 ASP 8 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 1t5nA12 ASP 8 HB3 0.01 -0.01 0.04 -0.04 2.70 2.69 1t5nA12 ASP 10 H 0.01 0.08 0.10 -0.55 8.40 8.05 1t5nA12 ASP 10 HA 0.01 -0.01 0.17 -0.75 4.63 4.04 1t5nA12 ASP 10 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1t5nA12 ASP 10 HB3 0.01 0.01 0.01 -0.04 2.70 2.68 1t5nA12 GLY 11 H 0.01 0.09 0.06 -0.55 8.43 8.04 1t5nA12 GLY 11 HA2 0.00 0.20 0.35 -0.51 4.01 4.06 1t5nA12 GLY 11 HA3 0.01 0.03 0.05 -0.51 4.01 3.58