============================================================================= 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 -2.189 -0.160 -2.659 -99.200 -91.000 TRP 9 1.040 -4.762 -4.739 -3.222 -99.200 -91.000 TRP6 9 1.020 -5.993 -3.162 -1.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uaoA13 GLY 1 HA2 0.28 -0.02 0.13 -0.51 4.01 3.89 1uaoA13 GLY 1 HA3 0.25 -0.10 0.19 -0.51 4.01 3.84 1uaoA13 TYR 2 H 0.27 0.10 0.05 -0.55 8.29 8.16 1uaoA13 TYR 2 HA -0.23 0.25 0.94 -0.75 4.56 4.77 1uaoA13 TYR 2 HB2 -1.18 -0.01 0.00 -0.04 3.06 1.83 1uaoA13 TYR 2 HB3 -0.28 -0.03 0.16 -0.04 2.98 2.78 1uaoA13 TYR 2 HD2 -1.77 -0.03 -0.28 -0.04 7.15 5.03 1uaoA13 TYR 2 HE2 -0.54 -0.03 -0.19 -0.04 6.85 6.05 1uaoA13 ASP 3 H -0.39 0.33 0.18 -0.55 8.40 7.97 1uaoA13 ASP 3 HA -0.04 0.20 0.79 -0.75 4.63 4.83 1uaoA13 ASP 3 HB2 -0.10 0.17 0.09 -0.04 2.71 2.84 1uaoA13 ASP 3 HB3 -0.14 -0.15 0.13 -0.04 2.70 2.49 1uaoA13 PRO 4 HA 0.08 0.11 0.45 -0.51 4.44 4.57 1uaoA13 PRO 4 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 1uaoA13 PRO 4 HB3 0.09 0.05 0.06 -0.04 2.02 2.18 1uaoA13 PRO 4 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1uaoA13 PRO 4 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1uaoA13 PRO 4 HD2 0.00 0.04 0.29 -0.04 3.68 3.97 1uaoA13 PRO 4 HD3 0.07 0.49 0.37 -0.04 3.65 4.54 1uaoA13 GLU 5 H -0.03 0.13 -0.12 -0.55 8.60 8.04 1uaoA13 GLU 5 HA -0.02 0.07 0.32 -0.75 4.29 3.91 1uaoA13 GLU 5 HB2 -0.03 -0.05 0.02 -0.04 2.09 1.98 1uaoA13 GLU 5 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1uaoA13 GLU 5 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1uaoA13 GLU 5 HG3 -0.01 0.02 0.03 -0.04 2.34 2.33 1uaoA13 THR 6 H -0.09 -0.07 -0.86 -0.55 8.28 6.72 1uaoA13 THR 6 HA -0.04 0.21 0.87 -0.75 4.39 4.66 1uaoA13 THR 6 HB -0.05 0.01 -0.02 -0.04 4.32 4.22 1uaoA13 THR 6 HG23 -0.05 0.01 -0.34 -0.04 1.22 0.80 1uaoA13 GLY 7 H -0.21 0.24 0.17 -0.55 8.43 8.09 1uaoA13 GLY 7 HA2 -0.20 -0.01 0.36 -0.51 4.01 3.65 1uaoA13 GLY 7 HA3 -0.06 0.19 0.84 -0.51 4.01 4.46 1uaoA13 THR 8 H -0.65 0.27 0.25 -0.55 8.28 7.60 1uaoA13 THR 8 HA -0.14 0.16 0.71 -0.75 4.39 4.36 1uaoA13 THR 8 HB -0.11 -0.06 -0.02 -0.04 4.32 4.09 1uaoA13 THR 8 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1uaoA13 TRP 9 H 0.13 0.18 0.07 -0.55 7.97 7.80 1uaoA13 TRP 9 HA -0.03 0.19 0.68 -0.75 4.62 4.71 1uaoA13 TRP 9 HB2 0.04 -0.03 0.13 -0.04 3.23 3.34 1uaoA13 TRP 9 HB3 0.03 0.02 0.24 -0.04 3.23 3.48 1uaoA13 TRP 9 HD1 0.09 -0.01 -0.00 -0.04 7.22 7.26 1uaoA13 TRP 9 HE1 0.07 -0.01 -0.02 -0.04 10.20 10.20 1uaoA13 TRP 9 HE3 0.06 0.15 -0.09 -0.04 7.59 7.67 1uaoA13 TRP 9 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.39 1uaoA13 TRP 9 HZ3 0.12 -0.06 -0.58 -0.04 7.13 6.58 1uaoA13 TRP 9 HH2 0.10 -0.03 -0.06 -0.04 7.19 7.16 1uaoA13 GLY 10 H 0.06 0.21 -0.73 -0.55 8.43 7.43 1uaoA13 GLY 10 HA2 0.13 0.17 0.31 -0.51 4.01 4.12 1uaoA13 GLY 10 HA3 0.08 0.03 0.12 -0.51 4.01 3.74