============================================================================= 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 30.026 21.464 19.626 -99.200 -91.000 TRP6 4 1.020 28.895 23.402 20.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A3 CYS 2 HA -0.12 -0.05 32.90 -0.75 4.58 36.55 1dg0A3 CYS 2 HB2 -0.07 -0.01 -0.04 -0.04 2.97 2.80 1dg0A3 CYS 2 HB3 -0.14 0.08 -0.45 -0.04 2.97 2.42 1dg0A3 GLN 5 H -0.29 0.25 0.06 -0.55 8.47 7.93 1dg0A3 GLN 5 HA -0.31 -0.01 0.25 -0.75 4.36 3.54 1dg0A3 GLN 5 HB2 -1.08 0.04 0.12 -0.04 2.15 1.20 1dg0A3 GLN 5 HB3 -2.73 -0.11 -0.02 -0.04 2.02 -0.89 1dg0A3 GLN 5 HG2 -1.01 0.00 0.04 -0.04 2.40 1.39 1dg0A3 GLN 5 HG3 -0.68 -0.00 0.06 -0.04 2.39 1.72 1dg0A3 GLN 5 HE21 -0.33 0.03 0.11 -0.04 6.97 6.73 1dg0A3 GLN 5 HE22 -0.15 0.00 0.05 -0.04 7.69 7.55 1dg0A3 PRO 6 HA -0.06 0.13 0.23 -0.51 4.44 4.23 1dg0A3 PRO 6 HB2 0.08 0.04 0.11 -0.04 2.28 2.46 1dg0A3 PRO 6 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1dg0A3 PRO 6 HG2 0.14 0.04 0.03 -0.04 2.03 2.20 1dg0A3 PRO 6 HG3 0.05 0.04 0.07 -0.04 2.03 2.16 1dg0A3 PRO 6 HD2 0.32 0.10 0.08 -0.04 3.68 4.14 1dg0A3 PRO 6 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 1dg0A3 TRP 7 H -0.21 0.03 -1.18 -0.55 7.97 6.07 1dg0A3 TRP 7 HA 0.00 0.22 0.65 -0.75 4.62 4.73 1dg0A3 TRP 7 HB2 0.00 0.02 0.01 -0.04 3.23 3.22 1dg0A3 TRP 7 HB3 0.00 -0.02 -0.12 -0.04 3.23 3.04 1dg0A3 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dg0A3 TRP 7 HE1 0.00 0.00 -0.01 -0.04 10.20 10.16 1dg0A3 TRP 7 HE3 0.00 -0.03 -0.10 -0.04 7.59 7.43 1dg0A3 TRP 7 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1dg0A3 TRP 7 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1dg0A3 TRP 7 HH2 0.00 0.01 0.01 -0.04 7.19 7.16