============================================================================= 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 -8.073 -41.815 17.668 -99.200 -91.000 TRP6 3 1.020 -7.365 -43.063 15.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ot0G1 ASP 498 HA 0.06 -0.05 0.17 -0.75 4.63 4.05 2ot0G1 ASP 498 HB2 0.03 0.05 0.04 -0.04 2.71 2.78 2ot0G1 ASP 498 HB3 0.07 0.01 -0.11 -0.04 2.70 2.62 2ot0G1 GLU 499 H 0.21 -0.25 0.17 -0.55 8.60 8.17 2ot0G1 GLU 499 HA 0.08 0.23 0.69 -0.75 4.29 4.53 2ot0G1 GLU 499 HB2 0.20 -0.04 -0.05 -0.04 2.09 2.16 2ot0G1 GLU 499 HB3 0.07 0.03 0.09 -0.04 1.99 2.13 2ot0G1 GLU 499 HG2 0.07 0.26 -0.32 -0.04 2.34 2.31 2ot0G1 GLU 499 HG3 0.11 -0.11 -0.37 -0.04 2.34 1.93 2ot0G1 TRP 500 H 0.43 -0.21 0.14 -0.55 7.97 7.78 2ot0G1 TRP 500 HA 0.00 0.17 0.54 -0.75 4.62 4.58 2ot0G1 TRP 500 HB2 0.00 -0.10 0.21 -0.04 3.23 3.30 2ot0G1 TRP 500 HB3 0.00 0.06 0.05 -0.04 3.23 3.30 2ot0G1 TRP 500 HD1 0.00 -0.11 -0.01 -0.04 7.22 7.06 2ot0G1 TRP 500 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 2ot0G1 TRP 500 HE3 0.00 0.00 -0.02 -0.04 7.59 7.53 2ot0G1 TRP 500 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 2ot0G1 TRP 500 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.09 2ot0G1 TRP 500 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 2ot0G1 ASP 501 H 0.25 0.02 -0.01 -0.55 8.40 8.12 2ot0G1 ASP 501 HA 0.10 0.15 0.26 -0.75 4.63 4.39 2ot0G1 ASP 501 HB2 0.12 -0.02 0.06 -0.04 2.71 2.83 2ot0G1 ASP 501 HB3 0.08 0.02 0.04 -0.04 2.70 2.80