============================================================================= 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 -3.049 -1.095 -5.826 -99.200 -91.000 TRP6 5 1.020 -3.336 0.731 -7.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A9 ALA 1 HA -0.03 -0.02 0.22 -0.75 4.34 3.76 1yt6A9 ALA 1 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 1yt6A9 CYS 2 H -0.03 0.36 -0.14 -0.55 8.50 8.13 1yt6A9 CYS 2 HA -0.06 0.07 0.70 -0.75 4.58 4.53 1yt6A9 CYS 2 HB2 -0.03 -0.09 0.31 -0.04 2.97 3.11 1yt6A9 CYS 2 HB3 -0.04 0.02 0.22 -0.04 2.97 3.13 1yt6A9 LEU 3 H -0.08 0.16 -0.53 -0.55 8.37 7.37 1yt6A9 LEU 3 HA -0.25 0.20 0.87 -0.75 4.35 4.42 1yt6A9 LEU 3 HB2 -0.05 0.01 -0.59 -0.04 1.64 0.98 1yt6A9 LEU 3 HB3 -0.09 -0.25 -0.27 -0.04 1.64 0.98 1yt6A9 LEU 3 HG -0.07 0.17 -0.14 -0.04 1.64 1.56 1yt6A9 LEU 3 HD13 0.02 -0.04 -0.38 -0.04 0.93 0.49 1yt6A9 LEU 3 HD23 0.13 -0.02 -0.12 -0.04 0.89 0.84 1yt6A9 PRO 4 HA -0.25 0.12 0.35 -0.51 4.44 4.14 1yt6A9 PRO 4 HB2 -1.22 -0.01 -0.00 -0.04 2.28 1.01 1yt6A9 PRO 4 HB3 -0.40 0.04 0.07 -0.04 2.02 1.69 1yt6A9 PRO 4 HG2 -0.93 0.02 0.06 -0.04 2.03 1.14 1yt6A9 PRO 4 HG3 -0.42 0.07 0.04 -0.04 2.03 1.69 1yt6A9 PRO 4 HD2 -1.04 0.03 0.16 -0.04 3.68 2.79 1yt6A9 PRO 4 HD3 -0.41 0.31 0.13 -0.04 3.65 3.64 1yt6A9 TRP 5 H -1.01 0.06 -0.28 -0.55 7.97 6.20 1yt6A9 TRP 5 HA 0.00 0.24 0.84 -0.75 4.62 4.95 1yt6A9 TRP 5 HB2 0.00 -0.00 0.13 -0.04 3.23 3.31 1yt6A9 TRP 5 HB3 0.00 0.02 0.01 -0.04 3.23 3.23 1yt6A9 TRP 5 HD1 0.00 0.00 -0.23 -0.04 7.22 6.96 1yt6A9 TRP 5 HE1 0.00 0.01 -0.04 -0.04 10.20 10.12 1yt6A9 TRP 5 HE3 0.00 0.04 -0.09 -0.04 7.59 7.50 1yt6A9 TRP 5 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1yt6A9 TRP 5 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.07 1yt6A9 TRP 5 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1yt6A9 SER 6 H -0.06 0.35 -0.55 -0.55 8.46 7.66 1yt6A9 SER 6 HA 0.08 0.13 0.44 -0.75 4.49 4.38 1yt6A9 SER 6 HB2 0.26 0.05 -0.40 -0.04 3.95 3.82 1yt6A9 SER 6 HB3 0.09 -0.02 -0.05 -0.04 3.93 3.91 1yt6A9 ASP 7 H 0.03 0.05 0.02 -0.55 8.40 7.96 1yt6A9 ASP 7 HA -0.02 0.24 0.94 -0.75 4.63 5.05 1yt6A9 ASP 7 HB2 0.01 -0.06 0.12 -0.04 2.71 2.75 1yt6A9 ASP 7 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 1yt6A9 GLY 8 H 0.01 0.07 0.11 -0.55 8.43 8.07 1yt6A9 GLY 8 HA2 0.01 0.06 0.38 -0.51 4.01 3.94 1yt6A9 GLY 8 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 1yt6A9 PRO 9 HA -0.02 0.07 0.41 -0.51 4.44 4.40 1yt6A9 PRO 9 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.28 1yt6A9 PRO 9 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1yt6A9 PRO 9 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 1yt6A9 PRO 9 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1yt6A9 PRO 9 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1yt6A9 PRO 9 HD3 -0.00 0.09 0.10 -0.04 3.65 3.80 1yt6A9 CYS 10 H -0.02 0.14 0.13 -0.55 8.50 8.21 1yt6A9 CYS 10 HA -0.01 0.12 0.19 -0.75 4.58 4.12 1yt6A9 CYS 10 HB2 -0.02 -0.01 0.11 -0.04 2.97 3.01 1yt6A9 CYS 10 HB3 -0.01 -0.01 0.09 -0.04 2.97 2.99