============================================================================= 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 3 1.040 0.840 5.858 -7.702 -99.200 -91.000 TRP6 3 1.020 -0.161 5.010 -5.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA12 CYS 1 H -0.05 0.00 0.03 -0.55 8.50 7.93 1n0aA12 CYS 1 HA -0.12 -0.00 0.13 -0.75 4.58 3.84 1n0aA12 CYS 1 HB2 -0.11 -0.02 0.04 -0.04 2.97 2.84 1n0aA12 CYS 1 HB3 -0.20 -0.00 -0.20 -0.04 2.97 2.53 1n0aA12 THR 2 H -0.11 0.60 0.19 -0.55 8.28 8.41 1n0aA12 THR 2 HA -0.02 0.09 0.68 -0.75 4.39 4.38 1n0aA12 THR 2 HB 0.02 0.05 -0.07 -0.04 4.32 4.28 1n0aA12 THR 2 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.12 1n0aA12 TRP 3 H 0.16 0.18 0.16 -0.55 7.97 7.92 1n0aA12 TRP 3 HA 0.00 0.08 0.57 -0.75 4.62 4.52 1n0aA12 TRP 3 HB2 0.00 -0.00 0.16 -0.04 3.23 3.34 1n0aA12 TRP 3 HB3 0.00 0.06 -0.05 -0.04 3.23 3.20 1n0aA12 TRP 3 HD1 0.00 0.02 0.02 -0.04 7.22 7.22 1n0aA12 TRP 3 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1n0aA12 TRP 3 HE3 0.00 -0.03 -0.29 -0.04 7.59 7.23 1n0aA12 TRP 3 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 1n0aA12 TRP 3 HZ3 0.00 0.11 -0.31 -0.04 7.13 6.89 1n0aA12 TRP 3 HH2 0.00 0.03 -0.04 -0.04 7.19 7.14 1n0aA12 GLU 4 H 0.18 0.51 0.36 -0.55 8.60 9.10 1n0aA12 GLU 4 HA 0.09 0.18 0.60 -0.75 4.29 4.40 1n0aA12 GLU 4 HB2 0.08 -0.07 0.18 -0.04 2.09 2.23 1n0aA12 GLU 4 HB3 0.05 -0.02 0.14 -0.04 1.99 2.12 1n0aA12 GLU 4 HG2 0.03 0.02 -0.01 -0.04 2.34 2.33 1n0aA12 GLU 4 HG3 0.01 0.19 0.15 -0.04 2.34 2.65 1n0aA12 PRO 5 HA 0.05 0.11 0.34 -0.51 4.44 4.43 1n0aA12 PRO 5 HB2 0.03 -0.00 0.06 -0.04 2.28 2.33 1n0aA12 PRO 5 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1n0aA12 PRO 5 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1n0aA12 PRO 5 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 1n0aA12 PRO 5 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1n0aA12 PRO 5 HD3 0.05 0.19 0.24 -0.04 3.65 4.10 1n0aA12 ASP 6 H 0.06 0.07 -0.23 -0.55 8.40 7.74 1n0aA12 ASP 6 HA 0.04 0.09 0.38 -0.75 4.63 4.38 1n0aA12 ASP 6 HB2 0.04 0.05 0.02 -0.04 2.71 2.78 1n0aA12 ASP 6 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1n0aA12 GLY 7 H 0.13 0.33 -0.47 -0.55 8.43 7.87 1n0aA12 GLY 7 HA2 0.19 0.04 0.23 -0.51 4.01 3.97 1n0aA12 GLY 7 HA3 0.10 0.13 0.61 -0.51 4.01 4.33 1n0aA12 LYS 8 H 0.31 0.16 0.13 -0.55 8.42 8.46 1n0aA12 LYS 8 HA 0.20 0.14 0.63 -0.75 4.32 4.54 1n0aA12 LYS 8 HB2 0.08 0.12 -0.25 -0.04 1.87 1.78 1n0aA12 LYS 8 HB3 0.05 -0.08 -0.01 -0.04 1.79 1.70 1n0aA12 LYS 8 HG2 -0.00 -0.00 -0.11 -0.04 1.46 1.30 1n0aA12 LYS 8 HG3 -0.06 -0.01 -0.42 -0.04 1.46 0.93 1n0aA12 LYS 8 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.58 1n0aA12 LYS 8 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 1n0aA12 LYS 8 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1n0aA12 LYS 8 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1n0aA12 LEU 9 H -0.48 0.21 0.03 -0.55 8.37 7.58 1n0aA12 LEU 9 HA -0.93 0.12 0.41 -0.75 4.35 3.19 1n0aA12 LEU 9 HB2 -2.62 0.00 0.01 -0.04 1.64 -1.01 1n0aA12 LEU 9 HB3 -0.73 0.01 0.13 -0.04 1.64 1.01 1n0aA12 LEU 9 HG -0.47 -0.03 -0.27 -0.04 1.64 0.83 1n0aA12 LEU 9 HD13 -0.97 0.02 -0.40 -0.04 0.93 -0.46 1n0aA12 LEU 9 HD23 -0.36 0.00 -0.06 -0.04 0.89 0.43 1n0aA12 THR 10 H -0.22 0.70 0.26 -0.55 8.28 8.47 1n0aA12 THR 10 HA -0.12 0.09 0.59 -0.75 4.39 4.19 1n0aA12 THR 10 HB -0.06 0.06 0.20 -0.04 4.32 4.47 1n0aA12 THR 10 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1n0aA12 CYS 11 H -0.09 0.29 0.08 -0.55 8.50 8.23 1n0aA12 CYS 11 HA -0.07 0.18 0.63 -0.75 4.58 4.56 1n0aA12 CYS 11 HB2 -0.13 -0.01 -0.34 -0.04 2.97 2.45 1n0aA12 CYS 11 HB3 -0.09 0.04 0.01 -0.04 2.97 2.90