============================================================================= 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 30.179 21.462 19.537 -99.200 -91.000 TRP6 4 1.020 29.112 23.427 20.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg0A7 CYS 2 HA -0.10 -0.02 4.63 -0.75 4.58 8.34 1dg0A7 CYS 2 HB2 -0.10 0.01 -0.25 -0.04 2.97 2.58 1dg0A7 CYS 2 HB3 -0.08 0.01 -0.15 -0.04 2.97 2.71 1dg0A7 GLN 5 H -0.28 0.23 0.03 -0.55 8.47 7.90 1dg0A7 GLN 5 HA -0.29 0.00 0.24 -0.75 4.36 3.56 1dg0A7 GLN 5 HB2 -1.07 0.02 0.13 -0.04 2.15 1.19 1dg0A7 GLN 5 HB3 -2.73 -0.09 -0.03 -0.04 2.02 -0.88 1dg0A7 GLN 5 HG2 -1.02 0.00 0.03 -0.04 2.40 1.37 1dg0A7 GLN 5 HG3 -0.65 0.00 0.05 -0.04 2.39 1.75 1dg0A7 GLN 5 HE21 -0.06 0.01 0.03 -0.04 6.97 6.90 1dg0A7 GLN 5 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 1dg0A7 PRO 6 HA -0.04 0.10 0.07 -0.51 4.44 4.07 1dg0A7 PRO 6 HB2 0.09 0.04 0.14 -0.04 2.28 2.50 1dg0A7 PRO 6 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 1dg0A7 PRO 6 HG2 0.15 0.04 0.03 -0.04 2.03 2.22 1dg0A7 PRO 6 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 1dg0A7 PRO 6 HD2 0.37 0.11 0.05 -0.04 3.68 4.17 1dg0A7 PRO 6 HD3 0.04 0.14 0.20 -0.04 3.65 3.98 1dg0A7 TRP 7 H -0.19 0.16 -1.25 -0.55 7.97 6.14 1dg0A7 TRP 7 HA 0.00 0.20 0.64 -0.75 4.62 4.71 1dg0A7 TRP 7 HB2 0.00 0.01 0.01 -0.04 3.23 3.22 1dg0A7 TRP 7 HB3 0.00 -0.02 -0.16 -0.04 3.23 3.01 1dg0A7 TRP 7 HD1 0.00 0.01 0.00 -0.04 7.22 7.19 1dg0A7 TRP 7 HE1 0.00 -0.00 -0.01 -0.04 10.20 10.15 1dg0A7 TRP 7 HE3 0.00 -0.03 -0.17 -0.04 7.59 7.34 1dg0A7 TRP 7 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 1dg0A7 TRP 7 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1dg0A7 TRP 7 HH2 0.00 0.01 0.00 -0.04 7.19 7.16