============================================================================= 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 5 1.040 30.299 24.322 18.862 -99.200 -91.000 TRP6 5 1.020 31.341 25.397 17.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfzA2 GLY 1 HA2 -0.05 -0.07 0.16 -0.51 4.01 3.54 1dfzA2 GLY 1 HA3 -0.09 -0.15 0.05 -0.51 4.01 3.31 1dfzA2 CYS 2 H -0.05 0.34 -0.42 -0.55 8.50 7.82 1dfzA2 CYS 2 HA -0.01 0.12 0.71 -0.75 4.58 4.65 1dfzA2 CYS 2 HB2 0.00 0.15 0.11 -0.04 2.97 3.19 1dfzA2 CYS 2 HB3 0.03 -0.03 0.18 -0.04 2.97 3.11 1dfzA2 GLN 5 H 0.04 0.17 0.12 -0.55 8.47 8.25 1dfzA2 GLN 5 HA -0.09 0.01 0.08 -0.75 4.36 3.61 1dfzA2 GLN 5 HB2 0.06 -0.05 -0.06 -0.04 2.15 2.06 1dfzA2 GLN 5 HB3 -0.09 -0.03 0.10 -0.04 2.02 1.96 1dfzA2 GLN 5 HG2 0.09 -0.01 0.08 -0.04 2.40 2.53 1dfzA2 GLN 5 HG3 0.14 -0.00 0.08 -0.04 2.39 2.57 1dfzA2 GLN 5 HE21 0.16 -0.00 0.02 -0.04 6.97 7.12 1dfzA2 GLN 5 HE22 0.26 -0.02 0.01 -0.04 7.69 7.91 1dfzA2 PRO 6 HA -0.13 0.06 0.44 -0.51 4.44 4.30 1dfzA2 PRO 6 HB2 -0.29 0.02 -0.02 -0.04 2.28 1.94 1dfzA2 PRO 6 HB3 -0.22 0.09 0.05 -0.04 2.02 1.89 1dfzA2 PRO 6 HG2 -0.99 0.01 0.09 -0.04 2.03 1.09 1dfzA2 PRO 6 HG3 -0.43 0.09 0.06 -0.04 2.03 1.71 1dfzA2 PRO 6 HD2 -1.05 0.08 0.13 -0.04 3.68 2.80 1dfzA2 PRO 6 HD3 -0.37 0.16 0.13 -0.04 3.65 3.53 1dfzA2 TRP 7 H -0.80 0.10 -0.03 -0.55 7.97 6.69 1dfzA2 TRP 7 HA 0.00 0.09 0.15 -0.75 4.62 4.11 1dfzA2 TRP 7 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1dfzA2 TRP 7 HB3 0.00 0.02 0.05 -0.04 3.23 3.25 1dfzA2 TRP 7 HD1 0.00 0.04 -0.14 -0.04 7.22 7.08 1dfzA2 TRP 7 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 1dfzA2 TRP 7 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1dfzA2 TRP 7 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1dfzA2 TRP 7 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1dfzA2 TRP 7 HH2 0.00 0.00 0.01 -0.04 7.19 7.16