============================================================================= 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 28.151 18.757 19.435 -99.200 -91.000 TRP6 5 1.020 27.264 18.770 21.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfyA13 GLY 1 HA2 -0.03 -0.07 0.23 -0.51 4.01 3.62 1dfyA13 GLY 1 HA3 -0.02 -0.04 0.18 -0.51 4.01 3.62 1dfyA13 CYS 2 H -0.06 0.21 0.06 -0.55 8.50 8.17 1dfyA13 CYS 2 HA -0.08 0.21 3.00 -0.75 4.58 6.95 1dfyA13 CYS 2 HB2 -0.12 -0.01 -0.09 -0.04 2.97 2.71 1dfyA13 CYS 2 HB3 -0.14 -0.00 -0.37 -0.04 2.97 2.42 1dfyA13 GLN 5 H -0.12 0.13 0.10 -0.55 8.47 8.04 1dfyA13 GLN 5 HA 0.06 -0.01 0.26 -0.75 4.36 3.91 1dfyA13 GLN 5 HB2 -0.37 0.03 0.06 -0.04 2.15 1.83 1dfyA13 GLN 5 HB3 -0.93 -0.13 -0.09 -0.04 2.02 0.83 1dfyA13 GLN 5 HG2 -0.14 0.00 0.01 -0.04 2.40 2.24 1dfyA13 GLN 5 HG3 0.24 -0.03 0.06 -0.04 2.39 2.62 1dfyA13 GLN 5 HE21 -0.15 -0.11 0.09 -0.04 6.97 6.75 1dfyA13 GLN 5 HE22 -0.05 0.30 0.27 -0.04 7.69 8.18 1dfyA13 PRO 6 HA 0.09 0.08 0.18 -0.51 4.44 4.28 1dfyA13 PRO 6 HB2 0.21 0.05 -0.05 -0.04 2.28 2.45 1dfyA13 PRO 6 HB3 0.12 0.03 0.10 -0.04 2.02 2.23 1dfyA13 PRO 6 HG2 0.30 0.04 0.05 -0.04 2.03 2.38 1dfyA13 PRO 6 HG3 0.16 0.05 0.08 -0.04 2.03 2.27 1dfyA13 PRO 6 HD2 0.56 0.11 0.13 -0.04 3.68 4.44 1dfyA13 PRO 6 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 1dfyA13 TRP 7 H 0.60 0.06 -0.46 -0.55 7.97 7.63 1dfyA13 TRP 7 HA 0.00 0.21 0.64 -0.75 4.62 4.72 1dfyA13 TRP 7 HB2 0.00 0.03 0.02 -0.04 3.23 3.23 1dfyA13 TRP 7 HB3 0.00 -0.03 -0.09 -0.04 3.23 3.07 1dfyA13 TRP 7 HD1 0.00 0.00 -0.00 -0.04 7.22 7.18 1dfyA13 TRP 7 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1dfyA13 TRP 7 HE3 0.00 -0.10 -0.06 -0.04 7.59 7.38 1dfyA13 TRP 7 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dfyA13 TRP 7 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 1dfyA13 TRP 7 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17