============================================================================= 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 28.358 19.015 18.881 -99.200 -91.000 TRP6 5 1.020 27.571 18.737 21.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA17 GLY 1 HA2 -0.03 -0.04 0.15 -0.51 4.01 3.57 1dfyA17 GLY 1 HA3 -0.03 -0.03 0.18 -0.51 4.01 3.63 1dfyA17 CYS 2 H -0.06 0.15 0.07 -0.55 8.50 8.12 1dfyA17 CYS 2 HA -0.09 0.25 6.32 -0.75 4.58 10.31 1dfyA17 CYS 2 HB2 -0.10 -0.01 0.05 -0.04 2.97 2.86 1dfyA17 CYS 2 HB3 -0.13 0.02 -0.18 -0.04 2.97 2.64 1dfyA17 GLN 5 H -0.10 0.13 0.10 -0.55 8.47 8.06 1dfyA17 GLN 5 HA 0.07 -0.00 0.25 -0.75 4.36 3.92 1dfyA17 GLN 5 HB2 -0.34 0.01 0.06 -0.04 2.15 1.84 1dfyA17 GLN 5 HB3 -0.84 -0.15 -0.08 -0.04 2.02 0.91 1dfyA17 GLN 5 HG2 -0.23 -0.03 -0.00 -0.04 2.40 2.09 1dfyA17 GLN 5 HG3 0.18 -0.02 0.05 -0.04 2.39 2.56 1dfyA17 GLN 5 HE21 0.01 -0.08 0.10 -0.04 6.97 6.96 1dfyA17 GLN 5 HE22 -0.01 0.18 0.10 -0.04 7.69 7.92 1dfyA17 PRO 6 HA 0.10 0.08 0.19 -0.51 4.44 4.30 1dfyA17 PRO 6 HB2 0.21 0.04 -0.05 -0.04 2.28 2.44 1dfyA17 PRO 6 HB3 0.12 0.03 0.11 -0.04 2.02 2.24 1dfyA17 PRO 6 HG2 0.26 0.03 0.05 -0.04 2.03 2.33 1dfyA17 PRO 6 HG3 0.14 0.05 0.07 -0.04 2.03 2.26 1dfyA17 PRO 6 HD2 0.54 0.10 0.13 -0.04 3.68 4.41 1dfyA17 PRO 6 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 1dfyA17 TRP 7 H 0.59 0.05 -0.55 -0.55 7.97 7.51 1dfyA17 TRP 7 HA 0.00 0.21 0.64 -0.75 4.62 4.71 1dfyA17 TRP 7 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 1dfyA17 TRP 7 HB3 0.00 -0.02 -0.13 -0.04 3.23 3.04 1dfyA17 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.18 1dfyA17 TRP 7 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1dfyA17 TRP 7 HE3 0.00 -0.11 -0.09 -0.04 7.59 7.35 1dfyA17 TRP 7 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1dfyA17 TRP 7 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1dfyA17 TRP 7 HH2 0.00 0.02 -0.01 -0.04 7.19 7.15