============================================================================= 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 27.857 18.762 19.522 -99.200 -91.000 TRP6 5 1.020 27.498 19.081 21.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA6 GLY 1 HA2 -0.06 -0.05 0.13 -0.51 4.01 3.52 1dfyA6 GLY 1 HA3 -0.05 -0.03 0.16 -0.51 4.01 3.59 1dfyA6 CYS 2 H -0.07 0.16 0.02 -0.55 8.50 8.06 1dfyA6 CYS 2 HA -0.13 0.24 -0.04 -0.75 4.58 3.90 1dfyA6 CYS 2 HB2 -0.10 -0.02 0.04 -0.04 2.97 2.86 1dfyA6 CYS 2 HB3 -0.13 0.02 0.04 -0.04 2.97 2.87 1dfyA6 GLN 5 H -0.16 0.17 0.12 -0.55 8.47 8.05 1dfyA6 GLN 5 HA -0.02 -0.01 0.24 -0.75 4.36 3.82 1dfyA6 GLN 5 HB2 -0.60 0.04 0.04 -0.04 2.15 1.60 1dfyA6 GLN 5 HB3 -1.22 -0.14 -0.06 -0.04 2.02 0.57 1dfyA6 GLN 5 HG2 -0.30 -0.01 0.02 -0.04 2.40 2.07 1dfyA6 GLN 5 HG3 0.03 -0.02 0.07 -0.04 2.39 2.42 1dfyA6 GLN 5 HE21 -0.03 0.05 0.06 -0.04 6.97 7.01 1dfyA6 GLN 5 HE22 0.02 -0.06 0.04 -0.04 7.69 7.65 1dfyA6 PRO 6 HA 0.08 0.08 0.26 -0.51 4.44 4.35 1dfyA6 PRO 6 HB2 0.22 0.05 -0.05 -0.04 2.28 2.46 1dfyA6 PRO 6 HB3 0.12 0.03 0.11 -0.04 2.02 2.24 1dfyA6 PRO 6 HG2 0.33 0.04 0.05 -0.04 2.03 2.41 1dfyA6 PRO 6 HG3 0.16 0.05 0.08 -0.04 2.03 2.28 1dfyA6 PRO 6 HD2 0.49 0.11 0.16 -0.04 3.68 4.39 1dfyA6 PRO 6 HD3 0.15 0.16 0.17 -0.04 3.65 4.09 1dfyA6 TRP 7 H 0.43 0.04 -0.59 -0.55 7.97 7.30 1dfyA6 TRP 7 HA 0.00 0.20 0.59 -0.75 4.62 4.66 1dfyA6 TRP 7 HB2 0.00 0.03 0.02 -0.04 3.23 3.23 1dfyA6 TRP 7 HB3 0.00 -0.02 -0.12 -0.04 3.23 3.05 1dfyA6 TRP 7 HD1 0.00 0.00 -0.01 -0.04 7.22 7.18 1dfyA6 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1dfyA6 TRP 7 HE3 0.00 -0.10 -0.05 -0.04 7.59 7.39 1dfyA6 TRP 7 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dfyA6 TRP 7 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 1dfyA6 TRP 7 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17