============================================================================= 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 4 1.040 30.145 21.497 19.510 -99.200 -91.000 TRP6 4 1.020 29.099 23.525 19.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A18 CYS 2 HA -0.11 -0.03 10.21 -0.75 4.58 13.91 1dg0A18 CYS 2 HB2 -0.07 -0.01 -0.20 -0.04 2.97 2.65 1dg0A18 CYS 2 HB3 -0.12 0.06 -1.12 -0.04 2.97 1.74 1dg0A18 GLN 5 H -0.30 0.21 0.08 -0.55 8.47 7.91 1dg0A18 GLN 5 HA -0.32 -0.01 0.25 -0.75 4.36 3.54 1dg0A18 GLN 5 HB2 -1.04 0.03 0.12 -0.04 2.15 1.23 1dg0A18 GLN 5 HB3 -2.62 -0.11 -0.04 -0.04 2.02 -0.79 1dg0A18 GLN 5 HG2 -0.86 0.00 0.03 -0.04 2.40 1.53 1dg0A18 GLN 5 HG3 -0.58 -0.00 0.05 -0.04 2.39 1.82 1dg0A18 GLN 5 HE21 -0.13 0.01 0.07 -0.04 6.97 6.87 1dg0A18 GLN 5 HE22 -0.09 -0.00 0.03 -0.04 7.69 7.59 1dg0A18 PRO 6 HA -0.06 0.13 0.10 -0.51 4.44 4.10 1dg0A18 PRO 6 HB2 0.07 0.04 0.12 -0.04 2.28 2.47 1dg0A18 PRO 6 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1dg0A18 PRO 6 HG2 0.15 0.04 0.01 -0.04 2.03 2.20 1dg0A18 PRO 6 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 1dg0A18 PRO 6 HD2 0.27 0.10 0.06 -0.04 3.68 4.07 1dg0A18 PRO 6 HD3 -0.01 0.13 0.19 -0.04 3.65 3.91 1dg0A18 TRP 7 H -0.28 0.09 -1.19 -0.55 7.97 6.04 1dg0A18 TRP 7 HA 0.00 0.22 0.65 -0.75 4.62 4.74 1dg0A18 TRP 7 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 1dg0A18 TRP 7 HB3 0.00 -0.02 -0.13 -0.04 3.23 3.04 1dg0A18 TRP 7 HD1 0.00 0.01 0.00 -0.04 7.22 7.19 1dg0A18 TRP 7 HE1 0.00 0.00 -0.00 -0.04 10.20 10.16 1dg0A18 TRP 7 HE3 0.00 -0.02 -0.13 -0.04 7.59 7.39 1dg0A18 TRP 7 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 1dg0A18 TRP 7 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1dg0A18 TRP 7 HH2 0.00 0.00 0.00 -0.04 7.19 7.16