============================================================================= 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 -4.316 0.450 -5.555 -99.200 -91.000 TRP6 5 1.020 -6.234 1.750 -5.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A13 ALA 1 HA -0.05 -0.05 0.15 -0.75 4.34 3.64 1yt6A13 ALA 1 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.42 1yt6A13 CYS 2 H -0.06 0.08 0.08 -0.55 8.50 8.06 1yt6A13 CYS 2 HA -0.05 0.43 0.66 -0.75 4.58 4.86 1yt6A13 CYS 2 HB2 -0.05 -0.03 0.07 -0.04 2.97 2.92 1yt6A13 CYS 2 HB3 -0.08 -0.05 -0.12 -0.04 2.97 2.69 1yt6A13 LEU 3 H -0.08 0.41 0.17 -0.55 8.37 8.32 1yt6A13 LEU 3 HA -0.24 0.18 0.68 -0.75 4.35 4.22 1yt6A13 LEU 3 HB2 -0.06 0.30 0.15 -0.04 1.64 1.99 1yt6A13 LEU 3 HB3 -0.09 -0.37 -0.10 -0.04 1.64 1.04 1yt6A13 LEU 3 HG -0.09 0.07 -0.00 -0.04 1.64 1.58 1yt6A13 LEU 3 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1yt6A13 LEU 3 HD23 -0.17 -0.07 0.01 -0.04 0.89 0.62 1yt6A13 PRO 4 HA -0.30 0.08 0.29 -0.51 4.44 4.00 1yt6A13 PRO 4 HB2 -2.12 -0.01 0.00 -0.04 2.28 0.11 1yt6A13 PRO 4 HB3 -0.60 0.03 0.05 -0.04 2.02 1.47 1yt6A13 PRO 4 HG2 -0.94 0.02 0.07 -0.04 2.03 1.15 1yt6A13 PRO 4 HG3 -0.46 0.09 0.06 -0.04 2.03 1.68 1yt6A13 PRO 4 HD2 -0.94 0.03 0.19 -0.04 3.68 2.92 1yt6A13 PRO 4 HD3 -0.40 0.40 0.29 -0.04 3.65 3.89 1yt6A13 TRP 5 H -0.99 0.11 -0.21 -0.55 7.97 6.34 1yt6A13 TRP 5 HA 0.00 0.11 0.49 -0.75 4.62 4.47 1yt6A13 TRP 5 HB2 0.00 0.04 -0.08 -0.04 3.23 3.15 1yt6A13 TRP 5 HB3 0.00 0.01 0.06 -0.04 3.23 3.26 1yt6A13 TRP 5 HD1 0.00 0.03 -0.01 -0.04 7.22 7.20 1yt6A13 TRP 5 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1yt6A13 TRP 5 HE3 0.00 0.07 -0.20 -0.04 7.59 7.42 1yt6A13 TRP 5 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1yt6A13 TRP 5 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.05 1yt6A13 TRP 5 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1yt6A13 SER 6 H -0.02 0.04 -0.60 -0.55 8.46 7.35 1yt6A13 SER 6 HA 0.05 0.04 0.45 -0.75 4.49 4.27 1yt6A13 SER 6 HB2 0.09 -0.04 -0.05 -0.04 3.95 3.90 1yt6A13 SER 6 HB3 0.05 -0.05 -0.02 -0.04 3.93 3.87 1yt6A13 ASP 7 H -0.01 0.13 0.02 -0.55 8.40 8.00 1yt6A13 ASP 7 HA -0.05 -0.02 0.35 -0.75 4.63 4.15 1yt6A13 ASP 7 HB2 -0.02 0.06 -0.10 -0.04 2.71 2.60 1yt6A13 ASP 7 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 1yt6A13 GLY 8 H -0.00 0.00 -0.15 -0.55 8.43 7.73 1yt6A13 GLY 8 HA2 0.00 -0.05 0.29 -0.51 4.01 3.74 1yt6A13 GLY 8 HA3 0.00 0.12 0.31 -0.51 4.01 3.93 1yt6A13 PRO 9 HA -0.01 -0.07 0.46 -0.51 4.44 4.32 1yt6A13 PRO 9 HB2 -0.01 0.08 0.12 -0.04 2.28 2.43 1yt6A13 PRO 9 HB3 -0.00 -0.05 0.14 -0.04 2.02 2.06 1yt6A13 PRO 9 HG2 -0.02 0.12 0.26 -0.04 2.03 2.35 1yt6A13 PRO 9 HG3 -0.00 -0.04 0.14 -0.04 2.03 2.09 1yt6A13 PRO 9 HD2 -0.01 0.34 0.29 -0.04 3.68 4.26 1yt6A13 PRO 9 HD3 0.00 -0.01 0.20 -0.04 3.65 3.80 1yt6A13 CYS 10 H -0.01 0.12 0.16 -0.55 8.50 8.21 1yt6A13 CYS 10 HA -0.02 0.30 0.62 -0.75 4.58 4.72 1yt6A13 CYS 10 HB2 -0.02 0.08 -0.13 -0.04 2.97 2.87 1yt6A13 CYS 10 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.90