============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 2 0.840 -1.798 -0.279 -2.708 -99.200 -91.000 TRP 9 1.040 -4.958 -4.927 -2.794 -99.200 -91.000 TRP6 9 1.020 -6.200 -3.227 -1.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uaoA9 GLY 1 HA2 0.34 -0.03 0.14 -0.51 4.01 3.95 1uaoA9 GLY 1 HA3 0.23 -0.09 0.19 -0.51 4.01 3.83 1uaoA9 TYR 2 H 0.26 0.06 0.07 -0.55 8.29 8.13 1uaoA9 TYR 2 HA -0.20 0.25 0.76 -0.75 4.56 4.62 1uaoA9 TYR 2 HB2 -1.57 -0.03 0.06 -0.04 3.06 1.48 1uaoA9 TYR 2 HB3 -0.38 -0.04 0.16 -0.04 2.98 2.68 1uaoA9 TYR 2 HD2 -1.20 -0.06 -0.34 -0.04 7.15 5.50 1uaoA9 TYR 2 HE2 -0.35 -0.03 -0.21 -0.04 6.85 6.22 1uaoA9 ASP 3 H -0.33 0.39 0.25 -0.55 8.40 8.16 1uaoA9 ASP 3 HA -0.04 0.12 0.52 -0.75 4.63 4.48 1uaoA9 ASP 3 HB2 -0.09 0.17 0.13 -0.04 2.71 2.89 1uaoA9 ASP 3 HB3 -0.19 -0.12 0.22 -0.04 2.70 2.56 1uaoA9 PRO 4 HA 0.25 0.11 0.41 -0.51 4.44 4.69 1uaoA9 PRO 4 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 1uaoA9 PRO 4 HB3 0.08 0.05 0.08 -0.04 2.02 2.18 1uaoA9 PRO 4 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1uaoA9 PRO 4 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 1uaoA9 PRO 4 HD2 0.01 -0.01 0.28 -0.04 3.68 3.92 1uaoA9 PRO 4 HD3 0.07 0.55 0.44 -0.04 3.65 4.67 1uaoA9 GLU 5 H -0.01 0.10 -0.10 -0.55 8.60 8.05 1uaoA9 GLU 5 HA -0.00 0.08 0.34 -0.75 4.29 3.95 1uaoA9 GLU 5 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.13 1uaoA9 GLU 5 HB3 -0.02 -0.00 0.00 -0.04 1.99 1.93 1uaoA9 GLU 5 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1uaoA9 GLU 5 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1uaoA9 THR 6 H -0.06 -0.02 -0.23 -0.55 8.28 7.42 1uaoA9 THR 6 HA -0.03 0.16 0.66 -0.75 4.39 4.43 1uaoA9 THR 6 HB -0.04 0.02 -0.02 -0.04 4.32 4.24 1uaoA9 THR 6 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.07 1uaoA9 GLY 7 H -0.15 0.12 -0.12 -0.55 8.43 7.73 1uaoA9 GLY 7 HA2 -0.07 0.04 0.32 -0.51 4.01 3.79 1uaoA9 GLY 7 HA3 0.01 0.14 0.69 -0.51 4.01 4.34 1uaoA9 THR 8 H -0.75 0.36 0.19 -0.55 8.28 7.53 1uaoA9 THR 8 HA -0.15 0.11 0.65 -0.75 4.39 4.24 1uaoA9 THR 8 HB -0.11 0.01 -0.14 -0.04 4.32 4.04 1uaoA9 THR 8 HG23 -0.00 -0.03 0.04 -0.04 1.22 1.18 1uaoA9 TRP 9 H 0.12 0.10 0.12 -0.55 7.97 7.76 1uaoA9 TRP 9 HA -0.06 0.15 0.63 -0.75 4.62 4.59 1uaoA9 TRP 9 HB2 0.04 -0.03 0.15 -0.04 3.23 3.35 1uaoA9 TRP 9 HB3 0.02 0.03 -0.00 -0.04 3.23 3.23 1uaoA9 TRP 9 HD1 0.08 -0.00 -0.01 -0.04 7.22 7.25 1uaoA9 TRP 9 HE1 0.07 0.00 -0.03 -0.04 10.20 10.21 1uaoA9 TRP 9 HE3 0.03 0.12 0.12 -0.04 7.59 7.81 1uaoA9 TRP 9 HZ2 0.06 -0.00 -0.02 -0.04 7.44 7.44 1uaoA9 TRP 9 HZ3 0.09 -0.07 -0.46 -0.04 7.13 6.65 1uaoA9 TRP 9 HH2 0.09 -0.02 -0.02 -0.04 7.19 7.19 1uaoA9 GLY 10 H 0.21 -0.00 0.01 -0.55 8.43 8.10 1uaoA9 GLY 10 HA2 0.10 0.33 0.69 -0.51 4.01 4.62 1uaoA9 GLY 10 HA3 0.07 0.03 0.14 -0.51 4.01 3.75