============================================================================= 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 -1.809 0.027 -2.467 -99.200 -91.000 TRP 9 1.040 -4.632 -4.805 -3.039 -99.200 -91.000 TRP6 9 1.020 -5.911 -3.256 -1.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uaoA12 GLY 1 HA2 0.21 -0.01 0.17 -0.51 4.01 3.87 1uaoA12 GLY 1 HA3 0.36 -0.05 0.15 -0.51 4.01 3.95 1uaoA12 TYR 2 H 0.30 0.11 0.08 -0.55 8.29 8.23 1uaoA12 TYR 2 HA -0.32 0.15 0.75 -0.75 4.56 4.38 1uaoA12 TYR 2 HB2 -1.91 -0.01 0.04 -0.04 3.06 1.15 1uaoA12 TYR 2 HB3 -0.38 -0.01 0.12 -0.04 2.98 2.66 1uaoA12 TYR 2 HD2 -1.16 -0.02 -0.28 -0.04 7.15 5.64 1uaoA12 TYR 2 HE2 -0.35 -0.03 -0.24 -0.04 6.85 6.20 1uaoA12 ASP 3 H -0.70 0.28 0.30 -0.55 8.40 7.73 1uaoA12 ASP 3 HA -0.17 0.24 0.72 -0.75 4.63 4.67 1uaoA12 ASP 3 HB2 -0.18 0.15 0.15 -0.04 2.71 2.79 1uaoA12 ASP 3 HB3 -0.32 -0.19 0.29 -0.04 2.70 2.44 1uaoA12 PRO 4 HA 0.16 0.12 0.39 -0.51 4.44 4.59 1uaoA12 PRO 4 HB2 0.03 0.04 0.02 -0.04 2.28 2.32 1uaoA12 PRO 4 HB3 0.10 0.04 0.06 -0.04 2.02 2.19 1uaoA12 PRO 4 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1uaoA12 PRO 4 HG3 0.04 0.08 0.08 -0.04 2.03 2.18 1uaoA12 PRO 4 HD2 -0.05 0.01 0.27 -0.04 3.68 3.86 1uaoA12 PRO 4 HD3 -0.01 0.58 0.40 -0.04 3.65 4.59 1uaoA12 GLU 5 H -0.10 -0.01 -0.32 -0.55 8.60 7.63 1uaoA12 GLU 5 HA -0.03 0.16 0.55 -0.75 4.29 4.22 1uaoA12 GLU 5 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.07 1uaoA12 GLU 5 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.90 1uaoA12 GLU 5 HG2 -0.03 -0.01 -0.00 -0.04 2.34 2.26 1uaoA12 GLU 5 HG3 -0.03 0.04 0.00 -0.04 2.34 2.32 1uaoA12 THR 6 H -0.12 -0.05 -0.05 -0.55 8.28 7.52 1uaoA12 THR 6 HA -0.06 0.16 0.60 -0.75 4.39 4.34 1uaoA12 THR 6 HB -0.12 -0.10 0.09 -0.04 4.32 4.15 1uaoA12 THR 6 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 1uaoA12 GLY 7 H -0.27 0.06 0.01 -0.55 8.43 7.68 1uaoA12 GLY 7 HA2 -0.29 0.08 0.32 -0.51 4.01 3.61 1uaoA12 GLY 7 HA3 -0.06 0.18 0.73 -0.51 4.01 4.36 1uaoA12 THR 8 H -0.72 0.22 0.26 -0.55 8.28 7.49 1uaoA12 THR 8 HA -0.05 0.16 0.63 -0.75 4.39 4.37 1uaoA12 THR 8 HB -0.08 -0.08 -0.04 -0.04 4.32 4.07 1uaoA12 THR 8 HG23 0.03 0.01 -0.01 -0.04 1.22 1.22 1uaoA12 TRP 9 H 0.21 0.19 0.05 -0.55 7.97 7.87 1uaoA12 TRP 9 HA 0.10 0.18 0.71 -0.75 4.62 4.86 1uaoA12 TRP 9 HB2 0.08 -0.03 0.14 -0.04 3.23 3.38 1uaoA12 TRP 9 HB3 0.05 0.02 0.25 -0.04 3.23 3.51 1uaoA12 TRP 9 HD1 0.07 -0.01 -0.01 -0.04 7.22 7.24 1uaoA12 TRP 9 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.15 1uaoA12 TRP 9 HE3 0.09 0.18 -0.15 -0.04 7.59 7.67 1uaoA12 TRP 9 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1uaoA12 TRP 9 HZ3 0.11 -0.07 -0.44 -0.04 7.13 6.69 1uaoA12 TRP 9 HH2 0.08 -0.02 -0.02 -0.04 7.19 7.19 1uaoA12 GLY 10 H 0.14 0.24 -0.45 -0.55 8.43 7.81 1uaoA12 GLY 10 HA2 0.10 0.03 0.11 -0.51 4.01 3.73 1uaoA12 GLY 10 HA3 0.10 0.06 0.17 -0.51 4.01 3.83