============================================================================= 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 30.098 21.398 19.778 -99.200 -91.000 TRP6 4 1.020 29.028 23.354 20.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A12 CYS 2 HA -0.11 -0.04 21.48 -0.75 4.58 25.16 1dg0A12 CYS 2 HB2 -0.07 -0.01 -0.10 -0.04 2.97 2.76 1dg0A12 CYS 2 HB3 -0.12 0.04 -0.55 -0.04 2.97 2.30 1dg0A12 GLN 5 H -0.29 0.23 0.04 -0.55 8.47 7.90 1dg0A12 GLN 5 HA -0.32 -0.02 0.25 -0.75 4.36 3.52 1dg0A12 GLN 5 HB2 -1.05 0.04 0.14 -0.04 2.15 1.23 1dg0A12 GLN 5 HB3 -2.68 -0.11 -0.01 -0.04 2.02 -0.83 1dg0A12 GLN 5 HG2 -0.79 0.00 0.04 -0.04 2.40 1.61 1dg0A12 GLN 5 HG3 -0.57 -0.01 0.05 -0.04 2.39 1.82 1dg0A12 GLN 5 HE21 -0.10 0.00 0.03 -0.04 6.97 6.86 1dg0A12 GLN 5 HE22 -0.17 0.00 0.04 -0.04 7.69 7.52 1dg0A12 PRO 6 HA -0.08 0.12 0.12 -0.51 4.44 4.09 1dg0A12 PRO 6 HB2 0.06 0.04 0.08 -0.04 2.28 2.42 1dg0A12 PRO 6 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1dg0A12 PRO 6 HG2 0.12 0.04 0.02 -0.04 2.03 2.17 1dg0A12 PRO 6 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1dg0A12 PRO 6 HD2 0.24 0.09 0.08 -0.04 3.68 4.05 1dg0A12 PRO 6 HD3 -0.02 0.14 0.20 -0.04 3.65 3.94 1dg0A12 TRP 7 H -0.17 0.02 -1.11 -0.55 7.97 6.16 1dg0A12 TRP 7 HA 0.00 0.21 0.62 -0.75 4.62 4.70 1dg0A12 TRP 7 HB2 0.00 0.02 0.02 -0.04 3.23 3.22 1dg0A12 TRP 7 HB3 0.00 -0.03 -0.08 -0.04 3.23 3.09 1dg0A12 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A12 TRP 7 HE1 0.00 0.00 -0.00 -0.04 10.20 10.16 1dg0A12 TRP 7 HE3 0.00 -0.03 -0.08 -0.04 7.59 7.44 1dg0A12 TRP 7 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1dg0A12 TRP 7 HZ3 0.00 0.00 0.00 -0.04 7.13 7.09 1dg0A12 TRP 7 HH2 0.00 0.00 0.01 -0.04 7.19 7.16