============================================================================= 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 27.553 18.608 19.109 -99.200 -91.000 TRP6 5 1.020 26.684 18.598 21.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA1 GLY 1 HA2 -0.02 -0.05 0.13 -0.51 4.01 3.56 1dfyA1 GLY 1 HA3 -0.02 -0.02 0.17 -0.51 4.01 3.62 1dfyA1 CYS 2 H -0.05 0.19 0.03 -0.55 8.50 8.12 1dfyA1 CYS 2 HA -0.12 0.23 -1.37 -0.75 4.58 2.56 1dfyA1 CYS 2 HB2 -0.10 -0.03 -0.04 -0.04 2.97 2.77 1dfyA1 CYS 2 HB3 -0.12 0.00 0.08 -0.04 2.97 2.89 1dfyA1 GLN 5 H -0.18 0.12 0.12 -0.55 8.47 7.98 1dfyA1 GLN 5 HA 0.04 -0.00 0.26 -0.75 4.36 3.90 1dfyA1 GLN 5 HB2 -1.28 -0.15 -0.03 -0.04 2.15 0.64 1dfyA1 GLN 5 HB3 -0.12 -0.00 0.05 -0.04 2.02 1.91 1dfyA1 GLN 5 HG2 -0.26 -0.05 0.01 -0.04 2.40 2.06 1dfyA1 GLN 5 HG3 -0.40 -0.05 -0.06 -0.04 2.39 1.85 1dfyA1 GLN 5 HE21 0.17 -0.10 0.02 -0.04 6.97 7.02 1dfyA1 GLN 5 HE22 0.09 -0.03 0.05 -0.04 7.69 7.76 1dfyA1 PRO 6 HA 0.08 0.07 0.21 -0.51 4.44 4.29 1dfyA1 PRO 6 HB2 0.22 0.04 -0.05 -0.04 2.28 2.46 1dfyA1 PRO 6 HB3 0.12 0.03 0.12 -0.04 2.02 2.24 1dfyA1 PRO 6 HG2 0.27 0.04 0.04 -0.04 2.03 2.33 1dfyA1 PRO 6 HG3 0.14 0.05 0.07 -0.04 2.03 2.25 1dfyA1 PRO 6 HD2 0.49 0.11 0.14 -0.04 3.68 4.38 1dfyA1 PRO 6 HD3 0.15 0.15 0.18 -0.04 3.65 4.09 1dfyA1 TRP 7 H 0.36 0.07 -0.67 -0.55 7.97 7.18 1dfyA1 TRP 7 HA 0.00 0.20 0.65 -0.75 4.62 4.71 1dfyA1 TRP 7 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 1dfyA1 TRP 7 HB3 0.00 -0.02 -0.15 -0.04 3.23 3.02 1dfyA1 TRP 7 HD1 0.00 -0.00 0.00 -0.04 7.22 7.18 1dfyA1 TRP 7 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1dfyA1 TRP 7 HE3 0.00 -0.12 -0.13 -0.04 7.59 7.30 1dfyA1 TRP 7 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 1dfyA1 TRP 7 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.07 1dfyA1 TRP 7 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17