============================================================================= 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 -5.535 0.021 -5.495 -99.200 -91.000 TRP6 5 1.020 -3.299 0.295 -6.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A11 ALA 1 HA -0.04 -0.15 0.12 -0.75 4.34 3.52 1yt6A11 ALA 1 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.37 1yt6A11 CYS 2 H -0.04 1.00 0.23 -0.55 8.50 9.14 1yt6A11 CYS 2 HA -0.06 0.04 0.76 -0.75 4.58 4.57 1yt6A11 CYS 2 HB2 -0.03 0.27 0.27 -0.04 2.97 3.44 1yt6A11 CYS 2 HB3 -0.03 -0.05 0.08 -0.04 2.97 2.93 1yt6A11 LEU 3 H -0.11 0.17 -0.09 -0.55 8.37 7.79 1yt6A11 LEU 3 HA -0.33 0.17 0.60 -0.75 4.35 4.03 1yt6A11 LEU 3 HB2 -0.12 0.34 -0.31 -0.04 1.64 1.51 1yt6A11 LEU 3 HB3 -0.60 -0.17 -0.18 -0.04 1.64 0.65 1yt6A11 LEU 3 HG -0.09 0.07 -0.47 -0.04 1.64 1.11 1yt6A11 LEU 3 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.93 1yt6A11 LEU 3 HD23 -0.29 0.02 0.12 -0.04 0.89 0.71 1yt6A11 PRO 4 HA -0.23 0.11 0.37 -0.51 4.44 4.18 1yt6A11 PRO 4 HB2 -0.81 -0.03 0.09 -0.04 2.28 1.49 1yt6A11 PRO 4 HB3 -0.27 0.06 0.07 -0.04 2.02 1.84 1yt6A11 PRO 4 HG2 -0.56 0.05 0.07 -0.04 2.03 1.55 1yt6A11 PRO 4 HG3 -0.32 0.08 0.05 -0.04 2.03 1.80 1yt6A11 PRO 4 HD2 -1.33 0.08 0.14 -0.04 3.68 2.53 1yt6A11 PRO 4 HD3 -0.47 0.23 0.13 -0.04 3.65 3.50 1yt6A11 TRP 5 H -1.34 0.17 -0.10 -0.55 7.97 6.15 1yt6A11 TRP 5 HA 0.00 0.19 0.70 -0.75 4.62 4.76 1yt6A11 TRP 5 HB2 0.00 0.03 0.19 -0.04 3.23 3.41 1yt6A11 TRP 5 HB3 0.00 0.02 0.07 -0.04 3.23 3.28 1yt6A11 TRP 5 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 1yt6A11 TRP 5 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 1yt6A11 TRP 5 HE3 0.00 0.05 -0.45 -0.04 7.59 7.15 1yt6A11 TRP 5 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1yt6A11 TRP 5 HZ3 0.00 0.04 -0.10 -0.04 7.13 7.03 1yt6A11 TRP 5 HH2 0.00 0.02 -0.03 -0.04 7.19 7.14 1yt6A11 SER 6 H -0.04 0.27 -1.02 -0.55 8.46 7.12 1yt6A11 SER 6 HA 0.12 0.04 0.24 -0.75 4.49 4.14 1yt6A11 SER 6 HB2 0.17 -0.01 0.08 -0.04 3.95 4.15 1yt6A11 SER 6 HB3 0.41 0.23 -0.07 -0.04 3.93 4.46 1yt6A11 ASP 7 H -0.00 0.12 0.02 -0.55 8.40 7.98 1yt6A11 ASP 7 HA -0.07 -0.03 0.43 -0.75 4.63 4.21 1yt6A11 ASP 7 HB2 -0.00 -0.11 0.16 -0.04 2.71 2.72 1yt6A11 ASP 7 HB3 -0.02 0.17 0.06 -0.04 2.70 2.87 1yt6A11 GLY 8 H 0.00 -0.01 -0.06 -0.55 8.43 7.83 1yt6A11 GLY 8 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 1yt6A11 GLY 8 HA3 0.01 0.12 0.33 -0.51 4.01 3.96 1yt6A11 PRO 9 HA -0.01 0.11 0.42 -0.51 4.44 4.46 1yt6A11 PRO 9 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 1yt6A11 PRO 9 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 1yt6A11 PRO 9 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 1yt6A11 PRO 9 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1yt6A11 PRO 9 HD2 0.01 0.09 0.17 -0.04 3.68 3.90 1yt6A11 PRO 9 HD3 0.00 0.07 0.16 -0.04 3.65 3.83 1yt6A11 CYS 10 H -0.01 0.26 0.15 -0.55 8.50 8.36 1yt6A11 CYS 10 HA -0.00 0.10 0.21 -0.75 4.58 4.14 1yt6A11 CYS 10 HB2 -0.01 0.04 0.11 -0.04 2.97 3.06 1yt6A11 CYS 10 HB3 -0.01 -0.03 0.07 -0.04 2.97 2.96