============================================================================= 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 30.177 21.438 19.576 -99.200 -91.000 TRP6 4 1.020 29.179 23.475 20.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A1 CYS 2 HA -0.11 -0.03 10.80 -0.75 4.58 14.49 1dg0A1 CYS 2 HB2 -0.07 -0.01 -0.04 -0.04 2.97 2.81 1dg0A1 CYS 2 HB3 -0.12 0.05 -0.50 -0.04 2.97 2.36 1dg0A1 GLN 5 H -0.31 0.22 0.08 -0.55 8.47 7.91 1dg0A1 GLN 5 HA -0.30 -0.01 0.25 -0.75 4.36 3.55 1dg0A1 GLN 5 HB2 -1.08 0.03 0.11 -0.04 2.15 1.18 1dg0A1 GLN 5 HB3 -2.64 -0.11 -0.03 -0.04 2.02 -0.80 1dg0A1 GLN 5 HG2 -0.87 0.00 0.03 -0.04 2.40 1.52 1dg0A1 GLN 5 HG3 -0.59 -0.00 0.05 -0.04 2.39 1.81 1dg0A1 GLN 5 HE21 -0.10 0.00 0.03 -0.04 6.97 6.86 1dg0A1 GLN 5 HE22 -0.18 0.00 0.04 -0.04 7.69 7.51 1dg0A1 PRO 6 HA -0.06 0.12 0.17 -0.51 4.44 4.16 1dg0A1 PRO 6 HB2 0.07 0.04 0.11 -0.04 2.28 2.45 1dg0A1 PRO 6 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1dg0A1 PRO 6 HG2 0.15 0.04 0.02 -0.04 2.03 2.19 1dg0A1 PRO 6 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 1dg0A1 PRO 6 HD2 0.26 0.10 0.08 -0.04 3.68 4.08 1dg0A1 PRO 6 HD3 -0.01 0.13 0.19 -0.04 3.65 3.93 1dg0A1 TRP 7 H -0.21 0.02 -1.10 -0.55 7.97 6.13 1dg0A1 TRP 7 HA 0.00 0.22 0.65 -0.75 4.62 4.74 1dg0A1 TRP 7 HB2 0.00 0.02 0.02 -0.04 3.23 3.22 1dg0A1 TRP 7 HB3 0.00 -0.02 -0.10 -0.04 3.23 3.07 1dg0A1 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A1 TRP 7 HE1 0.00 0.00 -0.01 -0.04 10.20 10.16 1dg0A1 TRP 7 HE3 0.00 -0.02 -0.09 -0.04 7.59 7.44 1dg0A1 TRP 7 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1dg0A1 TRP 7 HZ3 0.00 0.00 0.00 -0.04 7.13 7.09 1dg0A1 TRP 7 HH2 0.00 0.00 0.01 -0.04 7.19 7.16