============================================================================= 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 1.337 5.446 -7.971 -99.200 -91.000 TRP6 3 1.020 0.532 4.877 -5.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA11 CYS 1 H -0.04 0.00 0.05 -0.55 8.50 7.96 1n0aA11 CYS 1 HA -0.15 -0.00 0.24 -0.75 4.58 3.92 1n0aA11 CYS 1 HB2 -0.07 -0.01 0.09 -0.04 2.97 2.94 1n0aA11 CYS 1 HB3 -0.21 -0.02 -0.08 -0.04 2.97 2.62 1n0aA11 THR 2 H -0.13 0.54 0.27 -0.55 8.28 8.41 1n0aA11 THR 2 HA -0.00 0.08 0.72 -0.75 4.39 4.43 1n0aA11 THR 2 HB 0.01 0.06 -0.01 -0.04 4.32 4.34 1n0aA11 THR 2 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1n0aA11 TRP 3 H 0.21 0.17 0.19 -0.55 7.97 7.99 1n0aA11 TRP 3 HA 0.00 0.13 0.78 -0.75 4.62 4.78 1n0aA11 TRP 3 HB2 0.00 -0.01 0.10 -0.04 3.23 3.29 1n0aA11 TRP 3 HB3 0.00 0.07 -0.04 -0.04 3.23 3.22 1n0aA11 TRP 3 HD1 0.00 0.03 0.01 -0.04 7.22 7.22 1n0aA11 TRP 3 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 1n0aA11 TRP 3 HE3 0.00 -0.03 -0.33 -0.04 7.59 7.19 1n0aA11 TRP 3 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.35 1n0aA11 TRP 3 HZ3 0.00 0.02 -0.18 -0.04 7.13 6.92 1n0aA11 TRP 3 HH2 0.00 0.02 -0.05 -0.04 7.19 7.12 1n0aA11 GLU 4 H 0.23 0.52 0.32 -0.55 8.60 9.12 1n0aA11 GLU 4 HA 0.09 0.19 0.68 -0.75 4.29 4.50 1n0aA11 GLU 4 HB2 0.10 -0.12 0.15 -0.04 2.09 2.18 1n0aA11 GLU 4 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 1n0aA11 GLU 4 HG2 0.03 0.03 -0.02 -0.04 2.34 2.33 1n0aA11 GLU 4 HG3 0.02 0.15 0.01 -0.04 2.34 2.48 1n0aA11 PRO 5 HA 0.05 0.13 0.39 -0.51 4.44 4.49 1n0aA11 PRO 5 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1n0aA11 PRO 5 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1n0aA11 PRO 5 HG2 0.03 -0.00 0.10 -0.04 2.03 2.11 1n0aA11 PRO 5 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1n0aA11 PRO 5 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1n0aA11 PRO 5 HD3 0.05 0.21 0.21 -0.04 3.65 4.08 1n0aA11 ASP 6 H 0.05 0.07 -0.21 -0.55 8.40 7.77 1n0aA11 ASP 6 HA 0.03 0.11 0.45 -0.75 4.63 4.47 1n0aA11 ASP 6 HB2 0.03 0.05 0.03 -0.04 2.71 2.78 1n0aA11 ASP 6 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1n0aA11 GLY 7 H 0.11 0.25 -0.59 -0.55 8.43 7.65 1n0aA11 GLY 7 HA2 0.14 0.05 0.24 -0.51 4.01 3.93 1n0aA11 GLY 7 HA3 0.07 0.12 0.55 -0.51 4.01 4.24 1n0aA11 LYS 8 H 0.26 0.13 0.14 -0.55 8.42 8.40 1n0aA11 LYS 8 HA 0.22 0.14 0.66 -0.75 4.32 4.58 1n0aA11 LYS 8 HB2 0.08 0.12 -0.20 -0.04 1.87 1.83 1n0aA11 LYS 8 HB3 0.07 -0.10 -0.05 -0.04 1.79 1.67 1n0aA11 LYS 8 HG2 -0.02 0.10 -0.33 -0.04 1.46 1.17 1n0aA11 LYS 8 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1n0aA11 LYS 8 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1n0aA11 LYS 8 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 1n0aA11 LYS 8 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1n0aA11 LYS 8 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1n0aA11 LEU 9 H -0.09 0.18 0.10 -0.55 8.37 8.01 1n0aA11 LEU 9 HA -0.90 0.10 0.56 -0.75 4.35 3.36 1n0aA11 LEU 9 HB2 -1.13 -0.00 0.06 -0.04 1.64 0.53 1n0aA11 LEU 9 HB3 -0.45 0.01 0.05 -0.04 1.64 1.21 1n0aA11 LEU 9 HG -2.18 0.01 -0.14 -0.04 1.64 -0.71 1n0aA11 LEU 9 HD13 -0.40 0.00 -0.07 -0.04 0.93 0.43 1n0aA11 LEU 9 HD23 -0.48 0.00 -0.34 -0.04 0.89 0.04 1n0aA11 THR 10 H -0.32 0.68 0.23 -0.55 8.28 8.32 1n0aA11 THR 10 HA -0.13 0.11 0.79 -0.75 4.39 4.40 1n0aA11 THR 10 HB -0.07 -0.02 0.04 -0.04 4.32 4.23 1n0aA11 THR 10 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.96 1n0aA11 CYS 11 H -0.12 0.33 -0.02 -0.55 8.50 8.14 1n0aA11 CYS 11 HA -0.09 0.18 0.53 -0.75 4.58 4.44 1n0aA11 CYS 11 HB2 -0.18 -0.03 -0.25 -0.04 2.97 2.47 1n0aA11 CYS 11 HB3 -0.11 0.04 0.00 -0.04 2.97 2.85