============================================================================= 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 -6.171 -0.048 -4.773 -99.200 -91.000 TRP6 5 1.020 -4.017 0.533 -5.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A12 ALA 1 HA -0.02 -0.07 0.17 -0.75 4.34 3.66 1yt6A12 ALA 1 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.34 1yt6A12 CYS 2 H -0.04 -0.02 0.04 -0.55 8.50 7.94 1yt6A12 CYS 2 HA -0.04 0.30 0.41 -0.75 4.58 4.50 1yt6A12 CYS 2 HB2 -0.06 -0.02 -0.10 -0.04 2.97 2.75 1yt6A12 CYS 2 HB3 -0.03 0.02 -0.11 -0.04 2.97 2.81 1yt6A12 LEU 3 H -0.08 0.39 0.14 -0.55 8.37 8.27 1yt6A12 LEU 3 HA -0.32 0.25 0.69 -0.75 4.35 4.22 1yt6A12 LEU 3 HB2 -0.10 0.17 -0.18 -0.04 1.64 1.50 1yt6A12 LEU 3 HB3 -0.85 -0.15 -0.07 -0.04 1.64 0.54 1yt6A12 LEU 3 HG -0.07 0.11 -0.06 -0.04 1.64 1.58 1yt6A12 LEU 3 HD13 0.23 -0.01 -0.02 -0.04 0.93 1.10 1yt6A12 LEU 3 HD23 -0.20 -0.00 0.00 -0.04 0.89 0.65 1yt6A12 PRO 4 HA -0.24 0.11 0.37 -0.51 4.44 4.16 1yt6A12 PRO 4 HB2 -0.79 -0.01 0.05 -0.04 2.28 1.50 1yt6A12 PRO 4 HB3 -0.28 0.04 0.07 -0.04 2.02 1.81 1yt6A12 PRO 4 HG2 -0.60 0.04 0.08 -0.04 2.03 1.50 1yt6A12 PRO 4 HG3 -0.34 0.09 0.07 -0.04 2.03 1.81 1yt6A12 PRO 4 HD2 -1.49 0.05 0.16 -0.04 3.68 2.35 1yt6A12 PRO 4 HD3 -0.52 0.29 0.22 -0.04 3.65 3.60 1yt6A12 TRP 5 H -1.29 0.17 -0.13 -0.55 7.97 6.17 1yt6A12 TRP 5 HA 0.00 0.21 0.77 -0.75 4.62 4.85 1yt6A12 TRP 5 HB2 0.00 0.02 0.19 -0.04 3.23 3.41 1yt6A12 TRP 5 HB3 0.00 0.02 0.06 -0.04 3.23 3.27 1yt6A12 TRP 5 HD1 0.00 0.01 -0.02 -0.04 7.22 7.17 1yt6A12 TRP 5 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 1yt6A12 TRP 5 HE3 0.00 0.05 -0.52 -0.04 7.59 7.08 1yt6A12 TRP 5 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 1yt6A12 TRP 5 HZ3 0.00 0.04 -0.08 -0.04 7.13 7.05 1yt6A12 TRP 5 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1yt6A12 SER 6 H -0.00 0.30 -0.89 -0.55 8.46 7.33 1yt6A12 SER 6 HA 0.13 0.03 0.25 -0.75 4.49 4.14 1yt6A12 SER 6 HB2 0.33 0.24 0.21 -0.04 3.95 4.68 1yt6A12 SER 6 HB3 0.48 -0.07 -0.21 -0.04 3.93 4.09 1yt6A12 ASP 7 H 0.01 0.13 0.03 -0.55 8.40 8.02 1yt6A12 ASP 7 HA -0.06 0.02 0.40 -0.75 4.63 4.25 1yt6A12 ASP 7 HB2 -0.02 0.05 -0.04 -0.04 2.71 2.66 1yt6A12 ASP 7 HB3 -0.03 0.08 0.08 -0.04 2.70 2.79 1yt6A12 GLY 8 H 0.01 0.02 -0.08 -0.55 8.43 7.84 1yt6A12 GLY 8 HA2 0.02 -0.03 0.23 -0.51 4.01 3.73 1yt6A12 GLY 8 HA3 0.02 0.25 0.64 -0.51 4.01 4.41 1yt6A12 PRO 9 HA 0.00 0.02 0.44 -0.51 4.44 4.39 1yt6A12 PRO 9 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1yt6A12 PRO 9 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1yt6A12 PRO 9 HG2 0.00 0.06 0.16 -0.04 2.03 2.21 1yt6A12 PRO 9 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1yt6A12 PRO 9 HD2 0.01 0.23 0.27 -0.04 3.68 4.15 1yt6A12 PRO 9 HD3 0.01 0.07 0.18 -0.04 3.65 3.86 1yt6A12 CYS 10 H -0.00 0.25 0.16 -0.55 8.50 8.36 1yt6A12 CYS 10 HA -0.01 0.14 0.35 -0.75 4.58 4.30 1yt6A12 CYS 10 HB2 -0.01 0.05 -0.28 -0.04 2.97 2.68 1yt6A12 CYS 10 HB3 -0.01 -0.02 0.01 -0.04 2.97 2.91