============================================================================= 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 28.307 18.921 18.927 -99.200 -91.000 TRP6 5 1.020 27.548 18.743 21.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA18 GLY 1 HA2 -0.03 -0.04 0.19 -0.51 4.01 3.62 1dfyA18 GLY 1 HA3 -0.04 -0.08 0.22 -0.51 4.01 3.60 1dfyA18 CYS 2 H -0.06 0.15 0.07 -0.55 8.50 8.11 1dfyA18 CYS 2 HA -0.08 0.23 1.21 -0.75 4.58 5.19 1dfyA18 CYS 2 HB2 -0.12 -0.01 0.02 -0.04 2.97 2.82 1dfyA18 CYS 2 HB3 -0.14 0.02 -0.64 -0.04 2.97 2.16 1dfyA18 GLN 5 H -0.11 0.14 0.09 -0.55 8.47 8.05 1dfyA18 GLN 5 HA 0.05 -0.00 0.24 -0.75 4.36 3.89 1dfyA18 GLN 5 HB2 -0.29 0.02 0.09 -0.04 2.15 1.93 1dfyA18 GLN 5 HB3 -0.77 -0.12 -0.08 -0.04 2.02 1.00 1dfyA18 GLN 5 HG2 -0.16 -0.02 -0.00 -0.04 2.40 2.17 1dfyA18 GLN 5 HG3 0.25 -0.01 0.05 -0.04 2.39 2.64 1dfyA18 GLN 5 HE21 0.02 0.06 0.02 -0.04 6.97 7.03 1dfyA18 GLN 5 HE22 0.07 -0.05 -0.00 -0.04 7.69 7.67 1dfyA18 PRO 6 HA 0.09 0.08 0.17 -0.51 4.44 4.28 1dfyA18 PRO 6 HB2 0.21 0.05 -0.06 -0.04 2.28 2.44 1dfyA18 PRO 6 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 1dfyA18 PRO 6 HG2 0.31 0.04 0.05 -0.04 2.03 2.39 1dfyA18 PRO 6 HG3 0.16 0.06 0.07 -0.04 2.03 2.28 1dfyA18 PRO 6 HD2 0.55 0.10 0.12 -0.04 3.68 4.41 1dfyA18 PRO 6 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 1dfyA18 TRP 7 H 0.59 0.06 -0.40 -0.55 7.97 7.67 1dfyA18 TRP 7 HA 0.00 0.23 0.67 -0.75 4.62 4.76 1dfyA18 TRP 7 HB2 0.00 0.03 0.02 -0.04 3.23 3.24 1dfyA18 TRP 7 HB3 0.00 -0.02 -0.09 -0.04 3.23 3.07 1dfyA18 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.19 1dfyA18 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.15 1dfyA18 TRP 7 HE3 0.00 -0.10 -0.05 -0.04 7.59 7.40 1dfyA18 TRP 7 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dfyA18 TRP 7 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1dfyA18 TRP 7 HH2 0.00 0.02 -0.01 -0.04 7.19 7.15