============================================================================= 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 30.005 21.595 19.474 -99.200 -91.000 TRP6 4 1.020 28.810 23.501 20.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A11 CYS 2 HA -0.09 -0.01 0.02 -0.75 4.58 3.75 1dg0A11 CYS 2 HB2 -0.06 -0.02 -0.09 -0.04 2.97 2.76 1dg0A11 CYS 2 HB3 -0.10 0.07 -0.35 -0.04 2.97 2.55 1dg0A11 GLN 5 H -0.28 0.46 0.07 -0.55 8.47 8.17 1dg0A11 GLN 5 HA -0.31 -0.04 0.26 -0.75 4.36 3.52 1dg0A11 GLN 5 HB2 -1.10 0.04 0.14 -0.04 2.15 1.18 1dg0A11 GLN 5 HB3 -2.62 -0.13 -0.03 -0.04 2.02 -0.80 1dg0A11 GLN 5 HG2 -1.13 -0.01 0.04 -0.04 2.40 1.25 1dg0A11 GLN 5 HG3 -0.71 -0.01 0.06 -0.04 2.39 1.69 1dg0A11 GLN 5 HE21 -0.38 0.02 0.10 -0.04 6.97 6.67 1dg0A11 GLN 5 HE22 -0.18 -0.01 0.03 -0.04 7.69 7.49 1dg0A11 PRO 6 HA -0.05 0.16 0.25 -0.51 4.44 4.29 1dg0A11 PRO 6 HB2 0.07 0.03 0.12 -0.04 2.28 2.46 1dg0A11 PRO 6 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1dg0A11 PRO 6 HG2 0.15 0.03 0.02 -0.04 2.03 2.19 1dg0A11 PRO 6 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 1dg0A11 PRO 6 HD2 0.31 0.09 0.08 -0.04 3.68 4.12 1dg0A11 PRO 6 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1dg0A11 TRP 7 H -0.22 0.04 -1.21 -0.55 7.97 6.03 1dg0A11 TRP 7 HA 0.00 0.22 0.64 -0.75 4.62 4.72 1dg0A11 TRP 7 HB2 0.00 0.01 0.01 -0.04 3.23 3.21 1dg0A11 TRP 7 HB3 0.00 -0.02 -0.15 -0.04 3.23 3.02 1dg0A11 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A11 TRP 7 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.15 1dg0A11 TRP 7 HE3 0.00 -0.02 -0.10 -0.04 7.59 7.42 1dg0A11 TRP 7 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 1dg0A11 TRP 7 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1dg0A11 TRP 7 HH2 0.00 0.00 0.01 -0.04 7.19 7.16