============================================================================= 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 -5.308 -1.429 -5.292 -99.200 -91.000 TRP6 5 1.020 -3.329 -2.648 -5.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A15 ALA 1 HA -0.05 -0.01 0.13 -0.75 4.34 3.66 1yt6A15 ALA 1 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.40 1yt6A15 CYS 2 H -0.05 0.12 0.03 -0.55 8.50 8.05 1yt6A15 CYS 2 HA -0.06 0.13 0.53 -0.75 4.58 4.42 1yt6A15 CYS 2 HB2 -0.04 -0.01 0.10 -0.04 2.97 2.98 1yt6A15 CYS 2 HB3 -0.06 0.09 0.17 -0.04 2.97 3.13 1yt6A15 LEU 3 H -0.11 0.23 0.06 -0.55 8.37 8.01 1yt6A15 LEU 3 HA -0.32 0.10 0.31 -0.75 4.35 3.69 1yt6A15 LEU 3 HB2 -0.13 -0.10 -0.40 -0.04 1.64 0.97 1yt6A15 LEU 3 HB3 -0.41 -0.15 -0.21 -0.04 1.64 0.83 1yt6A15 LEU 3 HG -0.14 0.14 -0.03 -0.04 1.64 1.57 1yt6A15 LEU 3 HD13 0.02 -0.05 -0.14 -0.04 0.93 0.71 1yt6A15 LEU 3 HD23 -0.50 0.00 -0.01 -0.04 0.89 0.34 1yt6A15 PRO 4 HA -0.23 0.13 0.37 -0.51 4.44 4.21 1yt6A15 PRO 4 HB2 -0.99 -0.04 0.05 -0.04 2.28 1.26 1yt6A15 PRO 4 HB3 -0.26 0.04 0.08 -0.04 2.02 1.84 1yt6A15 PRO 4 HG2 -0.56 0.01 0.07 -0.04 2.03 1.51 1yt6A15 PRO 4 HG3 -0.31 0.10 0.08 -0.04 2.03 1.87 1yt6A15 PRO 4 HD2 -1.18 0.01 0.15 -0.04 3.68 2.62 1yt6A15 PRO 4 HD3 -0.44 0.21 0.18 -0.04 3.65 3.56 1yt6A15 TRP 5 H -1.23 0.07 -0.16 -0.55 7.97 6.10 1yt6A15 TRP 5 HA 0.00 0.27 0.85 -0.75 4.62 4.98 1yt6A15 TRP 5 HB2 0.00 -0.01 0.17 -0.04 3.23 3.35 1yt6A15 TRP 5 HB3 0.00 0.04 0.04 -0.04 3.23 3.27 1yt6A15 TRP 5 HD1 0.00 0.04 -0.07 -0.04 7.22 7.15 1yt6A15 TRP 5 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1yt6A15 TRP 5 HE3 0.00 0.03 -0.35 -0.04 7.59 7.23 1yt6A15 TRP 5 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1yt6A15 TRP 5 HZ3 0.00 -0.02 -0.08 -0.04 7.13 6.99 1yt6A15 TRP 5 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1yt6A15 SER 6 H -0.08 0.36 -0.63 -0.55 8.46 7.57 1yt6A15 SER 6 HA 0.12 0.13 0.40 -0.75 4.49 4.39 1yt6A15 SER 6 HB2 0.40 0.17 -0.20 -0.04 3.95 4.29 1yt6A15 SER 6 HB3 0.09 -0.02 -0.11 -0.04 3.93 3.86 1yt6A15 ASP 7 H 0.03 0.08 0.02 -0.55 8.40 7.98 1yt6A15 ASP 7 HA -0.04 0.16 0.76 -0.75 4.63 4.75 1yt6A15 ASP 7 HB2 0.01 -0.04 -0.03 -0.04 2.71 2.61 1yt6A15 ASP 7 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 1yt6A15 GLY 8 H 0.01 0.13 0.14 -0.55 8.43 8.17 1yt6A15 GLY 8 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 1yt6A15 GLY 8 HA3 -0.00 0.17 0.64 -0.51 4.01 4.31 1yt6A15 PRO 9 HA -0.01 0.07 0.40 -0.51 4.44 4.39 1yt6A15 PRO 9 HB2 -0.01 0.03 0.22 -0.04 2.28 2.48 1yt6A15 PRO 9 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1yt6A15 PRO 9 HG2 -0.03 0.08 0.09 -0.04 2.03 2.13 1yt6A15 PRO 9 HG3 -0.02 0.01 0.11 -0.04 2.03 2.09 1yt6A15 PRO 9 HD2 -0.03 0.38 0.38 -0.04 3.68 4.37 1yt6A15 PRO 9 HD3 -0.01 0.04 0.21 -0.04 3.65 3.85 1yt6A15 CYS 10 H -0.01 0.76 0.03 -0.55 8.50 8.74 1yt6A15 CYS 10 HA -0.01 0.26 0.66 -0.75 4.58 4.73 1yt6A15 CYS 10 HB2 -0.01 -0.08 -0.25 -0.04 2.97 2.58 1yt6A15 CYS 10 HB3 -0.01 0.00 -0.01 -0.04 2.97 2.91