============================================================================= 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 30.028 21.431 19.608 -99.200 -91.000 TRP6 4 1.020 28.905 23.322 20.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A2 CYS 2 HA -0.12 -0.06 31.22 -0.75 4.58 34.86 1dg0A2 CYS 2 HB2 -0.08 -0.01 -0.06 -0.04 2.97 2.78 1dg0A2 CYS 2 HB3 -0.14 0.10 -0.51 -0.04 2.97 2.38 1dg0A2 GLN 5 H -0.28 0.25 0.04 -0.55 8.47 7.93 1dg0A2 GLN 5 HA -0.30 -0.01 0.26 -0.75 4.36 3.55 1dg0A2 GLN 5 HB2 -1.10 0.04 0.12 -0.04 2.15 1.17 1dg0A2 GLN 5 HB3 -2.74 -0.11 -0.00 -0.04 2.02 -0.87 1dg0A2 GLN 5 HG2 -1.05 0.00 0.04 -0.04 2.40 1.35 1dg0A2 GLN 5 HG3 -0.67 -0.00 0.06 -0.04 2.39 1.74 1dg0A2 GLN 5 HE21 -0.38 0.02 0.11 -0.04 6.97 6.68 1dg0A2 GLN 5 HE22 -0.17 0.01 0.07 -0.04 7.69 7.55 1dg0A2 PRO 6 HA -0.06 0.13 0.30 -0.51 4.44 4.30 1dg0A2 PRO 6 HB2 0.07 0.04 0.09 -0.04 2.28 2.44 1dg0A2 PRO 6 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1dg0A2 PRO 6 HG2 0.12 0.04 0.04 -0.04 2.03 2.19 1dg0A2 PRO 6 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 1dg0A2 PRO 6 HD2 0.30 0.10 0.10 -0.04 3.68 4.13 1dg0A2 PRO 6 HD3 0.02 0.15 0.20 -0.04 3.65 3.98 1dg0A2 TRP 7 H -0.16 -0.01 -1.15 -0.55 7.97 6.10 1dg0A2 TRP 7 HA 0.00 0.23 0.66 -0.75 4.62 4.75 1dg0A2 TRP 7 HB2 0.00 0.02 0.01 -0.04 3.23 3.22 1dg0A2 TRP 7 HB3 0.00 -0.03 -0.11 -0.04 3.23 3.05 1dg0A2 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A2 TRP 7 HE1 0.00 0.00 -0.01 -0.04 10.20 10.16 1dg0A2 TRP 7 HE3 0.00 -0.03 -0.07 -0.04 7.59 7.45 1dg0A2 TRP 7 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1dg0A2 TRP 7 HZ3 0.00 0.00 0.01 -0.04 7.13 7.11 1dg0A2 TRP 7 HH2 0.00 0.01 0.01 -0.04 7.19 7.17