============================================================================= 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 27.693 18.817 19.314 -99.200 -91.000 TRP6 5 1.020 27.348 19.071 21.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA2 GLY 1 HA2 -0.04 -0.05 0.13 -0.51 4.01 3.54 1dfyA2 GLY 1 HA3 -0.04 -0.09 0.20 -0.51 4.01 3.57 1dfyA2 CYS 2 H -0.07 0.07 0.00 -0.55 8.50 7.96 1dfyA2 CYS 2 HA -0.12 0.24 0.26 -0.75 4.58 4.20 1dfyA2 CYS 2 HB2 -0.10 -0.01 0.07 -0.04 2.97 2.89 1dfyA2 CYS 2 HB3 -0.14 0.02 0.14 -0.04 2.97 2.96 1dfyA2 GLN 5 H -0.20 0.15 0.12 -0.55 8.47 7.99 1dfyA2 GLN 5 HA -0.05 0.01 0.24 -0.75 4.36 3.81 1dfyA2 GLN 5 HB2 -1.03 -0.08 -0.02 -0.04 2.15 0.98 1dfyA2 GLN 5 HB3 -0.62 -0.01 0.01 -0.04 2.02 1.36 1dfyA2 GLN 5 HG2 -0.27 0.05 0.02 -0.04 2.40 2.16 1dfyA2 GLN 5 HG3 -0.35 0.00 -0.02 -0.04 2.39 1.98 1dfyA2 GLN 5 HE21 -0.05 0.10 0.05 -0.04 6.97 7.03 1dfyA2 GLN 5 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 1dfyA2 PRO 6 HA 0.07 0.09 0.17 -0.51 4.44 4.27 1dfyA2 PRO 6 HB2 0.21 0.05 -0.02 -0.04 2.28 2.47 1dfyA2 PRO 6 HB3 0.12 0.03 0.11 -0.04 2.02 2.24 1dfyA2 PRO 6 HG2 0.36 0.04 0.03 -0.04 2.03 2.42 1dfyA2 PRO 6 HG3 0.17 0.05 0.07 -0.04 2.03 2.28 1dfyA2 PRO 6 HD2 0.48 0.10 0.13 -0.04 3.68 4.35 1dfyA2 PRO 6 HD3 0.15 0.15 0.17 -0.04 3.65 4.08 1dfyA2 TRP 7 H 0.21 0.02 -0.80 -0.55 7.97 6.86 1dfyA2 TRP 7 HA 0.00 0.21 0.61 -0.75 4.62 4.68 1dfyA2 TRP 7 HB2 0.00 0.02 0.03 -0.04 3.23 3.24 1dfyA2 TRP 7 HB3 0.00 -0.02 -0.16 -0.04 3.23 3.02 1dfyA2 TRP 7 HD1 0.00 0.01 -0.00 -0.04 7.22 7.18 1dfyA2 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1dfyA2 TRP 7 HE3 0.00 -0.09 -0.10 -0.04 7.59 7.35 1dfyA2 TRP 7 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 1dfyA2 TRP 7 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.09 1dfyA2 TRP 7 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15