============================================================================= 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 -5.766 0.394 1.051 -99.200 -91.000 TRP6 5 1.020 -6.569 0.627 3.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A16 ALA 1 HA -0.03 -0.08 0.20 -0.75 4.34 3.68 1yt6A16 ALA 1 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1yt6A16 CYS 2 H -0.04 0.04 0.07 -0.55 8.50 8.02 1yt6A16 CYS 2 HA -0.04 0.01 0.38 -0.75 4.58 4.16 1yt6A16 CYS 2 HB2 -0.10 -0.00 -0.19 -0.04 2.97 2.64 1yt6A16 CYS 2 HB3 -0.05 0.04 0.08 -0.04 2.97 3.00 1yt6A16 LEU 3 H -0.07 0.43 0.30 -0.55 8.37 8.49 1yt6A16 LEU 3 HA -0.23 0.26 0.94 -0.75 4.35 4.57 1yt6A16 LEU 3 HB2 0.00 -0.20 -0.12 -0.04 1.64 1.28 1yt6A16 LEU 3 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.63 1yt6A16 LEU 3 HG 0.02 0.02 -0.05 -0.04 1.64 1.59 1yt6A16 LEU 3 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.94 1yt6A16 LEU 3 HD23 0.01 0.01 -0.19 -0.04 0.89 0.67 1yt6A16 PRO 4 HA -0.29 0.05 0.26 -0.51 4.44 3.96 1yt6A16 PRO 4 HB2 -1.21 0.04 -0.05 -0.04 2.28 1.02 1yt6A16 PRO 4 HB3 -0.43 0.01 0.09 -0.04 2.02 1.65 1yt6A16 PRO 4 HG2 -0.83 0.06 0.06 -0.04 2.03 1.27 1yt6A16 PRO 4 HG3 -0.41 -0.09 0.06 -0.04 2.03 1.55 1yt6A16 PRO 4 HD2 -1.18 0.07 0.20 -0.04 3.68 2.73 1yt6A16 PRO 4 HD3 -0.41 0.55 0.22 -0.04 3.65 3.97 1yt6A16 TRP 5 H -0.72 0.03 -0.70 -0.55 7.97 6.03 1yt6A16 TRP 5 HA 0.00 0.24 0.86 -0.75 4.62 4.96 1yt6A16 TRP 5 HB2 0.00 0.02 0.08 -0.04 3.23 3.29 1yt6A16 TRP 5 HB3 0.00 0.04 -0.00 -0.04 3.23 3.23 1yt6A16 TRP 5 HD1 0.00 0.04 -0.17 -0.04 7.22 7.05 1yt6A16 TRP 5 HE1 0.00 0.05 -0.02 -0.04 10.20 10.19 1yt6A16 TRP 5 HE3 0.00 0.03 -0.11 -0.04 7.59 7.47 1yt6A16 TRP 5 HZ2 0.00 0.03 -0.00 -0.04 7.44 7.42 1yt6A16 TRP 5 HZ3 0.00 0.00 -0.04 -0.04 7.13 7.06 1yt6A16 TRP 5 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1yt6A16 SER 6 H 0.02 0.34 -0.11 -0.55 8.46 8.17 1yt6A16 SER 6 HA 0.09 0.07 0.36 -0.75 4.49 4.25 1yt6A16 SER 6 HB2 0.24 -0.09 -0.27 -0.04 3.95 3.79 1yt6A16 SER 6 HB3 0.10 -0.01 0.19 -0.04 3.93 4.17 1yt6A16 ASP 7 H -0.02 0.39 0.15 -0.55 8.40 8.37 1yt6A16 ASP 7 HA -0.00 0.03 0.42 -0.75 4.63 4.32 1yt6A16 ASP 7 HB2 0.02 0.07 -0.36 -0.04 2.71 2.40 1yt6A16 ASP 7 HB3 -0.02 -0.28 0.33 -0.04 2.70 2.69 1yt6A16 GLY 8 H -0.02 0.07 0.06 -0.55 8.43 7.98 1yt6A16 GLY 8 HA2 -0.04 0.05 0.35 -0.51 4.01 3.87 1yt6A16 GLY 8 HA3 -0.04 0.07 0.29 -0.51 4.01 3.83 1yt6A16 PRO 9 HA -0.15 0.02 0.48 -0.51 4.44 4.28 1yt6A16 PRO 9 HB2 -0.07 0.05 0.10 -0.04 2.28 2.32 1yt6A16 PRO 9 HB3 -0.07 0.04 0.09 -0.04 2.02 2.03 1yt6A16 PRO 9 HG2 -0.05 0.07 0.16 -0.04 2.03 2.18 1yt6A16 PRO 9 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1yt6A16 PRO 9 HD2 -0.04 0.11 0.12 -0.04 3.68 3.83 1yt6A16 PRO 9 HD3 -0.04 0.07 0.16 -0.04 3.65 3.79 1yt6A16 CYS 10 H -0.17 0.24 -0.11 -0.55 8.50 7.92 1yt6A16 CYS 10 HA -0.07 0.07 0.12 -0.75 4.58 3.95 1yt6A16 CYS 10 HB2 -0.15 0.15 -0.04 -0.04 2.97 2.89 1yt6A16 CYS 10 HB3 -0.11 -0.01 0.02 -0.04 2.97 2.83