============================================================================= 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 0.685 5.985 -8.097 -99.200 -91.000 TRP6 3 1.020 0.069 5.387 -5.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA10 CYS 1 H -0.07 0.00 0.14 -0.55 8.50 8.03 1n0aA10 CYS 1 HA -0.10 -0.02 0.35 -0.75 4.58 4.05 1n0aA10 CYS 1 HB2 -0.16 -0.02 -0.10 -0.04 2.97 2.65 1n0aA10 CYS 1 HB3 -0.18 0.01 -0.31 -0.04 2.97 2.45 1n0aA10 THR 2 H -0.15 0.69 0.31 -0.55 8.28 8.59 1n0aA10 THR 2 HA -0.13 0.10 0.83 -0.75 4.39 4.45 1n0aA10 THR 2 HB 0.02 0.08 0.02 -0.04 4.32 4.40 1n0aA10 THR 2 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.99 1n0aA10 TRP 3 H 0.11 0.14 0.16 -0.55 7.97 7.83 1n0aA10 TRP 3 HA 0.00 0.12 0.63 -0.75 4.62 4.61 1n0aA10 TRP 3 HB2 0.00 -0.00 0.11 -0.04 3.23 3.29 1n0aA10 TRP 3 HB3 0.00 0.07 -0.03 -0.04 3.23 3.23 1n0aA10 TRP 3 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1n0aA10 TRP 3 HE1 0.00 0.02 -0.03 -0.04 10.20 10.14 1n0aA10 TRP 3 HE3 0.00 -0.04 -0.34 -0.04 7.59 7.17 1n0aA10 TRP 3 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.37 1n0aA10 TRP 3 HZ3 0.00 0.01 -0.13 -0.04 7.13 6.97 1n0aA10 TRP 3 HH2 0.00 0.02 -0.04 -0.04 7.19 7.14 1n0aA10 GLU 4 H 0.22 0.49 0.33 -0.55 8.60 9.09 1n0aA10 GLU 4 HA 0.08 0.18 0.67 -0.75 4.29 4.48 1n0aA10 GLU 4 HB2 0.09 -0.07 0.08 -0.04 2.09 2.15 1n0aA10 GLU 4 HB3 0.06 -0.03 0.10 -0.04 1.99 2.07 1n0aA10 GLU 4 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1n0aA10 GLU 4 HG3 0.03 0.15 0.07 -0.04 2.34 2.54 1n0aA10 PRO 5 HA 0.05 0.11 0.40 -0.51 4.44 4.48 1n0aA10 PRO 5 HB2 0.03 0.00 0.06 -0.04 2.28 2.34 1n0aA10 PRO 5 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1n0aA10 PRO 5 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1n0aA10 PRO 5 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 1n0aA10 PRO 5 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1n0aA10 PRO 5 HD3 0.05 0.20 0.23 -0.04 3.65 4.09 1n0aA10 ASP 6 H 0.05 0.08 -0.27 -0.55 8.40 7.72 1n0aA10 ASP 6 HA 0.03 0.14 0.44 -0.75 4.63 4.48 1n0aA10 ASP 6 HB2 0.03 0.04 0.11 -0.04 2.71 2.86 1n0aA10 ASP 6 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 1n0aA10 GLY 7 H 0.09 0.41 -0.67 -0.55 8.43 7.72 1n0aA10 GLY 7 HA2 0.11 0.03 0.25 -0.51 4.01 3.89 1n0aA10 GLY 7 HA3 0.04 0.06 0.27 -0.51 4.01 3.87 1n0aA10 LYS 8 H 0.28 0.14 0.09 -0.55 8.42 8.38 1n0aA10 LYS 8 HA 0.35 0.10 0.49 -0.75 4.32 4.51 1n0aA10 LYS 8 HB2 0.07 0.04 -0.02 -0.04 1.87 1.92 1n0aA10 LYS 8 HB3 0.11 0.18 -0.05 -0.04 1.79 1.99 1n0aA10 LYS 8 HG2 0.08 -0.05 -0.35 -0.04 1.46 1.11 1n0aA10 LYS 8 HG3 0.06 -0.06 -0.12 -0.04 1.46 1.30 1n0aA10 LYS 8 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 1n0aA10 LYS 8 HD3 0.02 0.02 -0.11 -0.04 1.68 1.57 1n0aA10 LYS 8 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1n0aA10 LYS 8 HE3 0.05 0.07 -0.13 -0.04 2.99 2.94 1n0aA10 LEU 9 H -0.05 0.18 0.10 -0.55 8.37 8.06 1n0aA10 LEU 9 HA -0.65 0.15 0.55 -0.75 4.35 3.64 1n0aA10 LEU 9 HB2 -1.26 -0.02 0.06 -0.04 1.64 0.38 1n0aA10 LEU 9 HB3 -0.48 0.01 0.04 -0.04 1.64 1.16 1n0aA10 LEU 9 HG -2.30 -0.03 -0.18 -0.04 1.64 -0.92 1n0aA10 LEU 9 HD13 -0.58 0.00 -0.09 -0.04 0.93 0.23 1n0aA10 LEU 9 HD23 -0.48 0.04 -0.30 -0.04 0.89 0.10 1n0aA10 THR 10 H -0.22 0.69 0.34 -0.55 8.28 8.55 1n0aA10 THR 10 HA -0.10 0.11 0.80 -0.75 4.39 4.45 1n0aA10 THR 10 HB -0.05 0.05 0.03 -0.04 4.32 4.31 1n0aA10 THR 10 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.91 1n0aA10 CYS 11 H -0.07 0.19 0.05 -0.55 8.50 8.12 1n0aA10 CYS 11 HA -0.08 0.15 0.60 -0.75 4.58 4.50 1n0aA10 CYS 11 HB2 -0.06 0.02 0.09 -0.04 2.97 2.98 1n0aA10 CYS 11 HB3 -0.05 0.05 0.07 -0.04 2.97 3.00