============================================================================= 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 -5.410 1.142 -5.085 -99.200 -91.000 TRP6 5 1.020 -3.128 1.116 -5.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A17 ALA 1 HA -0.03 0.14 0.23 -0.75 4.34 3.92 1yt6A17 ALA 1 HB3 -0.04 -0.04 0.06 -0.04 1.41 1.35 1yt6A17 CYS 2 H -0.05 -0.07 -0.04 -0.55 8.50 7.79 1yt6A17 CYS 2 HA -0.06 0.09 -0.03 -0.75 4.58 3.83 1yt6A17 CYS 2 HB2 -0.06 -0.06 0.00 -0.04 2.97 2.81 1yt6A17 CYS 2 HB3 -0.08 0.12 -0.08 -0.04 2.97 2.89 1yt6A17 LEU 3 H -0.11 0.11 -0.11 -0.55 8.37 7.72 1yt6A17 LEU 3 HA -0.39 0.25 0.81 -0.75 4.35 4.27 1yt6A17 LEU 3 HB2 -0.10 -0.16 -0.13 -0.04 1.64 1.20 1yt6A17 LEU 3 HB3 -0.58 -0.20 -0.01 -0.04 1.64 0.82 1yt6A17 LEU 3 HG -0.06 0.34 0.02 -0.04 1.64 1.89 1yt6A17 LEU 3 HD13 0.24 -0.04 -0.01 -0.04 0.93 1.09 1yt6A17 LEU 3 HD23 -0.25 0.04 -0.10 -0.04 0.89 0.54 1yt6A17 PRO 4 HA -0.26 0.08 0.33 -0.51 4.44 4.08 1yt6A17 PRO 4 HB2 -0.98 -0.02 0.04 -0.04 2.28 1.28 1yt6A17 PRO 4 HB3 -0.28 0.03 0.07 -0.04 2.02 1.80 1yt6A17 PRO 4 HG2 -0.54 0.03 0.08 -0.04 2.03 1.55 1yt6A17 PRO 4 HG3 -0.32 0.07 0.07 -0.04 2.03 1.80 1yt6A17 PRO 4 HD2 -1.32 0.04 0.19 -0.04 3.68 2.55 1yt6A17 PRO 4 HD3 -0.47 0.31 0.21 -0.04 3.65 3.66 1yt6A17 TRP 5 H -1.22 0.03 -0.21 -0.55 7.97 6.03 1yt6A17 TRP 5 HA 0.00 0.22 0.85 -0.75 4.62 4.94 1yt6A17 TRP 5 HB2 0.00 0.00 -0.01 -0.04 3.23 3.18 1yt6A17 TRP 5 HB3 0.00 0.02 0.06 -0.04 3.23 3.27 1yt6A17 TRP 5 HD1 0.00 0.03 -0.06 -0.04 7.22 7.14 1yt6A17 TRP 5 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1yt6A17 TRP 5 HE3 0.00 0.03 -0.18 -0.04 7.59 7.41 1yt6A17 TRP 5 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1yt6A17 TRP 5 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1yt6A17 TRP 5 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 1yt6A17 SER 6 H -0.08 -0.06 -0.39 -0.55 8.46 7.38 1yt6A17 SER 6 HA 0.14 0.21 0.83 -0.75 4.49 4.92 1yt6A17 SER 6 HB2 0.48 -0.03 -0.12 -0.04 3.95 4.25 1yt6A17 SER 6 HB3 0.15 0.10 0.13 -0.04 3.93 4.26 1yt6A17 ASP 7 H 0.05 0.10 0.08 -0.55 8.40 8.09 1yt6A17 ASP 7 HA -0.02 0.21 0.90 -0.75 4.63 4.97 1yt6A17 ASP 7 HB2 -0.00 -0.01 0.22 -0.04 2.71 2.88 1yt6A17 ASP 7 HB3 0.01 0.08 -0.08 -0.04 2.70 2.67 1yt6A17 GLY 8 H -0.00 0.10 0.15 -0.55 8.43 8.13 1yt6A17 GLY 8 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 1yt6A17 GLY 8 HA3 -0.01 0.36 0.88 -0.51 4.01 4.73 1yt6A17 PRO 9 HA -0.01 -0.04 0.37 -0.51 4.44 4.26 1yt6A17 PRO 9 HB2 -0.01 0.11 0.13 -0.04 2.28 2.47 1yt6A17 PRO 9 HB3 -0.00 -0.05 0.10 -0.04 2.02 2.03 1yt6A17 PRO 9 HG2 -0.01 0.16 0.12 -0.04 2.03 2.26 1yt6A17 PRO 9 HG3 -0.00 -0.01 0.09 -0.04 2.03 2.07 1yt6A17 PRO 9 HD2 -0.00 0.18 0.18 -0.04 3.68 4.00 1yt6A17 PRO 9 HD3 0.00 0.04 0.15 -0.04 3.65 3.80 1yt6A17 CYS 10 H -0.02 0.15 0.21 -0.55 8.50 8.29 1yt6A17 CYS 10 HA -0.03 -0.07 0.07 -0.75 4.58 3.80 1yt6A17 CYS 10 HB2 -0.02 0.03 0.12 -0.04 2.97 3.06 1yt6A17 CYS 10 HB3 -0.02 0.01 0.07 -0.04 2.97 2.98