============================================================================= 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 27.988 18.954 19.330 -99.200 -91.000 TRP6 5 1.020 27.644 19.201 21.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA12 GLY 1 HA2 -0.06 -0.05 0.12 -0.51 4.01 3.52 1dfyA12 GLY 1 HA3 -0.05 -0.03 0.18 -0.51 4.01 3.60 1dfyA12 CYS 2 H -0.07 0.14 0.02 -0.55 8.50 8.04 1dfyA12 CYS 2 HA -0.12 0.23 -0.10 -0.75 4.58 3.83 1dfyA12 CYS 2 HB2 -0.10 -0.01 0.06 -0.04 2.97 2.89 1dfyA12 CYS 2 HB3 -0.13 0.03 0.05 -0.04 2.97 2.88 1dfyA12 GLN 5 H -0.15 0.16 0.13 -0.55 8.47 8.06 1dfyA12 GLN 5 HA 0.01 -0.01 0.25 -0.75 4.36 3.86 1dfyA12 GLN 5 HB2 -0.41 0.08 0.06 -0.04 2.15 1.84 1dfyA12 GLN 5 HB3 -1.04 -0.15 -0.08 -0.04 2.02 0.71 1dfyA12 GLN 5 HG2 -0.15 -0.01 0.01 -0.04 2.40 2.21 1dfyA12 GLN 5 HG3 0.19 -0.02 0.05 -0.04 2.39 2.58 1dfyA12 GLN 5 HE21 0.01 -0.03 0.08 -0.04 6.97 6.99 1dfyA12 GLN 5 HE22 -0.01 0.02 0.06 -0.04 7.69 7.72 1dfyA12 PRO 6 HA 0.09 0.08 0.13 -0.51 4.44 4.23 1dfyA12 PRO 6 HB2 0.21 0.04 -0.02 -0.04 2.28 2.47 1dfyA12 PRO 6 HB3 0.12 0.03 0.11 -0.04 2.02 2.24 1dfyA12 PRO 6 HG2 0.31 0.04 0.03 -0.04 2.03 2.36 1dfyA12 PRO 6 HG3 0.16 0.05 0.07 -0.04 2.03 2.26 1dfyA12 PRO 6 HD2 0.52 0.10 0.12 -0.04 3.68 4.38 1dfyA12 PRO 6 HD3 0.16 0.15 0.18 -0.04 3.65 4.10 1dfyA12 TRP 7 H 0.29 0.05 -0.70 -0.55 7.97 7.07 1dfyA12 TRP 7 HA 0.00 0.20 0.62 -0.75 4.62 4.68 1dfyA12 TRP 7 HB2 0.00 0.02 0.03 -0.04 3.23 3.23 1dfyA12 TRP 7 HB3 0.00 -0.01 -0.19 -0.04 3.23 2.99 1dfyA12 TRP 7 HD1 0.00 0.00 -0.00 -0.04 7.22 7.18 1dfyA12 TRP 7 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1dfyA12 TRP 7 HE3 0.00 -0.11 -0.13 -0.04 7.59 7.32 1dfyA12 TRP 7 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 1dfyA12 TRP 7 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 1dfyA12 TRP 7 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15