============================================================================= 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 0.684 5.971 -8.214 -99.200 -91.000 TRP6 3 1.020 -0.128 5.221 -6.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA17 CYS 1 H -0.06 0.00 0.03 -0.55 8.50 7.92 1n0aA17 CYS 1 HA -0.14 0.02 -0.00 -0.75 4.58 3.71 1n0aA17 CYS 1 HB2 -0.10 -0.01 0.07 -0.04 2.97 2.88 1n0aA17 CYS 1 HB3 -0.19 -0.02 -0.10 -0.04 2.97 2.62 1n0aA17 THR 2 H -0.11 0.59 0.21 -0.55 8.28 8.42 1n0aA17 THR 2 HA -0.06 0.10 0.76 -0.75 4.39 4.43 1n0aA17 THR 2 HB 0.02 0.06 -0.02 -0.04 4.32 4.35 1n0aA17 THR 2 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1n0aA17 TRP 3 H 0.14 0.16 0.15 -0.55 7.97 7.87 1n0aA17 TRP 3 HA 0.00 0.06 0.61 -0.75 4.62 4.54 1n0aA17 TRP 3 HB2 0.00 -0.01 0.13 -0.04 3.23 3.31 1n0aA17 TRP 3 HB3 0.00 0.07 -0.08 -0.04 3.23 3.18 1n0aA17 TRP 3 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1n0aA17 TRP 3 HE1 0.00 0.02 -0.03 -0.04 10.20 10.14 1n0aA17 TRP 3 HE3 0.00 -0.03 -0.28 -0.04 7.59 7.24 1n0aA17 TRP 3 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.37 1n0aA17 TRP 3 HZ3 0.00 0.01 -0.24 -0.04 7.13 6.87 1n0aA17 TRP 3 HH2 0.00 0.03 -0.05 -0.04 7.19 7.13 1n0aA17 GLU 4 H 0.23 0.51 0.36 -0.55 8.60 9.16 1n0aA17 GLU 4 HA 0.10 0.20 0.74 -0.75 4.29 4.57 1n0aA17 GLU 4 HB2 0.10 -0.10 0.19 -0.04 2.09 2.24 1n0aA17 GLU 4 HB3 0.06 -0.01 0.14 -0.04 1.99 2.13 1n0aA17 GLU 4 HG2 0.03 0.18 0.19 -0.04 2.34 2.70 1n0aA17 GLU 4 HG3 0.03 -0.03 0.06 -0.04 2.34 2.35 1n0aA17 PRO 5 HA 0.04 0.12 0.25 -0.51 4.44 4.34 1n0aA17 PRO 5 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1n0aA17 PRO 5 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1n0aA17 PRO 5 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 1n0aA17 PRO 5 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1n0aA17 PRO 5 HD2 0.05 0.09 0.24 -0.04 3.68 4.02 1n0aA17 PRO 5 HD3 0.06 0.21 0.23 -0.04 3.65 4.10 1n0aA17 ASP 6 H 0.05 0.06 -0.24 -0.55 8.40 7.73 1n0aA17 ASP 6 HA 0.03 0.10 0.45 -0.75 4.63 4.45 1n0aA17 ASP 6 HB2 0.03 0.05 0.02 -0.04 2.71 2.77 1n0aA17 ASP 6 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1n0aA17 GLY 7 H 0.11 0.28 -0.42 -0.55 8.43 7.85 1n0aA17 GLY 7 HA2 0.12 0.04 0.23 -0.51 4.01 3.89 1n0aA17 GLY 7 HA3 0.06 0.14 0.66 -0.51 4.01 4.36 1n0aA17 LYS 8 H 0.30 0.21 0.14 -0.55 8.42 8.51 1n0aA17 LYS 8 HA 0.21 0.15 0.68 -0.75 4.32 4.61 1n0aA17 LYS 8 HB2 0.08 0.13 -0.20 -0.04 1.87 1.84 1n0aA17 LYS 8 HB3 0.08 -0.10 0.00 -0.04 1.79 1.74 1n0aA17 LYS 8 HG2 0.02 -0.00 -0.10 -0.04 1.46 1.33 1n0aA17 LYS 8 HG3 -0.00 -0.03 -0.43 -0.04 1.46 0.95 1n0aA17 LYS 8 HD2 0.01 -0.07 0.00 -0.04 1.69 1.60 1n0aA17 LYS 8 HD3 0.04 0.04 -0.00 -0.04 1.68 1.72 1n0aA17 LYS 8 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1n0aA17 LYS 8 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1n0aA17 LEU 9 H -0.10 0.21 0.04 -0.55 8.37 7.97 1n0aA17 LEU 9 HA -0.73 0.11 0.50 -0.75 4.35 3.48 1n0aA17 LEU 9 HB2 -1.36 -0.00 0.06 -0.04 1.64 0.30 1n0aA17 LEU 9 HB3 -0.52 0.01 0.10 -0.04 1.64 1.19 1n0aA17 LEU 9 HG -2.58 -0.02 -0.16 -0.04 1.64 -1.16 1n0aA17 LEU 9 HD13 -0.55 0.01 -0.07 -0.04 0.93 0.28 1n0aA17 LEU 9 HD23 -0.52 0.04 -0.43 -0.04 0.89 -0.06 1n0aA17 THR 10 H -0.18 0.69 0.30 -0.55 8.28 8.54 1n0aA17 THR 10 HA -0.09 0.08 0.66 -0.75 4.39 4.28 1n0aA17 THR 10 HB -0.05 0.07 0.20 -0.04 4.32 4.51 1n0aA17 THR 10 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 1n0aA17 CYS 11 H -0.09 0.25 0.07 -0.55 8.50 8.19 1n0aA17 CYS 11 HA -0.08 0.18 0.56 -0.75 4.58 4.48 1n0aA17 CYS 11 HB2 -0.07 0.03 0.08 -0.04 2.97 2.97 1n0aA17 CYS 11 HB3 -0.06 0.03 0.06 -0.04 2.97 2.96