============================================================================= 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 3 1.040 -0.770 -2.035 48.511 -99.200 -91.000 TRP6 3 1.020 0.621 -0.864 50.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ot0H1 ASP 498 HA 0.08 -0.07 0.23 -0.75 4.63 4.11 2ot0H1 ASP 498 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 2ot0H1 ASP 498 HB3 0.09 -0.12 -0.09 -0.04 2.70 2.54 2ot0H1 GLU 499 H 0.24 0.03 0.13 -0.55 8.60 8.46 2ot0H1 GLU 499 HA 0.08 0.28 0.86 -0.75 4.29 4.75 2ot0H1 GLU 499 HB2 0.18 -0.04 0.04 -0.04 2.09 2.23 2ot0H1 GLU 499 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 2ot0H1 GLU 499 HG2 0.04 0.05 -0.03 -0.04 2.34 2.37 2ot0H1 GLU 499 HG3 0.07 0.01 -0.33 -0.04 2.34 2.05 2ot0H1 TRP 500 H 0.41 -0.08 0.05 -0.55 7.97 7.80 2ot0H1 TRP 500 HA 0.00 0.20 0.67 -0.75 4.62 4.73 2ot0H1 TRP 500 HB2 0.00 -0.09 0.13 -0.04 3.23 3.24 2ot0H1 TRP 500 HB3 0.00 0.05 -0.03 -0.04 3.23 3.21 2ot0H1 TRP 500 HD1 0.00 -0.16 -0.04 -0.04 7.22 6.97 2ot0H1 TRP 500 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 2ot0H1 TRP 500 HE3 0.00 0.01 -0.02 -0.04 7.59 7.54 2ot0H1 TRP 500 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 2ot0H1 TRP 500 HZ3 0.00 0.00 -0.00 -0.04 7.13 7.09 2ot0H1 TRP 500 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 2ot0H1 ASP 501 H 0.20 -0.02 -0.11 -0.55 8.40 7.93 2ot0H1 ASP 501 HA 0.09 0.29 0.71 -0.75 4.63 4.97 2ot0H1 ASP 501 HB2 0.10 -0.03 0.03 -0.04 2.71 2.76 2ot0H1 ASP 501 HB3 0.06 0.04 0.03 -0.04 2.70 2.79