============================================================================= 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 0.779 5.719 -7.730 -99.200 -91.000 TRP6 3 1.020 -0.194 4.896 -5.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA4 CYS 1 H -0.05 0.00 0.03 -0.55 8.50 7.93 1n0aA4 CYS 1 HA -0.12 0.02 0.14 -0.75 4.58 3.87 1n0aA4 CYS 1 HB2 -0.11 -0.02 0.05 -0.04 2.97 2.86 1n0aA4 CYS 1 HB3 -0.20 -0.01 -0.18 -0.04 2.97 2.53 1n0aA4 THR 2 H -0.11 0.58 0.21 -0.55 8.28 8.41 1n0aA4 THR 2 HA -0.02 0.08 0.69 -0.75 4.39 4.40 1n0aA4 THR 2 HB 0.02 0.06 -0.04 -0.04 4.32 4.32 1n0aA4 THR 2 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 1n0aA4 TRP 3 H 0.17 0.17 0.16 -0.55 7.97 7.92 1n0aA4 TRP 3 HA 0.00 0.06 0.53 -0.75 4.62 4.46 1n0aA4 TRP 3 HB2 0.00 -0.00 0.13 -0.04 3.23 3.32 1n0aA4 TRP 3 HB3 0.00 0.07 -0.07 -0.04 3.23 3.19 1n0aA4 TRP 3 HD1 0.00 0.02 0.03 -0.04 7.22 7.23 1n0aA4 TRP 3 HE1 0.00 0.02 -0.03 -0.04 10.20 10.14 1n0aA4 TRP 3 HE3 0.00 -0.06 -0.31 -0.04 7.59 7.19 1n0aA4 TRP 3 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 1n0aA4 TRP 3 HZ3 0.00 0.14 -0.31 -0.04 7.13 6.91 1n0aA4 TRP 3 HH2 0.00 0.03 -0.04 -0.04 7.19 7.14 1n0aA4 GLU 4 H 0.20 0.42 0.32 -0.55 8.60 8.99 1n0aA4 GLU 4 HA 0.09 0.20 0.64 -0.75 4.29 4.47 1n0aA4 GLU 4 HB2 0.09 -0.12 0.17 -0.04 2.09 2.18 1n0aA4 GLU 4 HB3 0.05 -0.01 0.14 -0.04 1.99 2.14 1n0aA4 GLU 4 HG2 0.01 0.22 0.20 -0.04 2.34 2.74 1n0aA4 GLU 4 HG3 0.01 -0.04 0.07 -0.04 2.34 2.35 1n0aA4 PRO 5 HA 0.05 0.11 0.33 -0.51 4.44 4.42 1n0aA4 PRO 5 HB2 0.03 -0.00 0.07 -0.04 2.28 2.33 1n0aA4 PRO 5 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1n0aA4 PRO 5 HG2 0.03 0.05 0.10 -0.04 2.03 2.16 1n0aA4 PRO 5 HG3 0.04 0.08 0.10 -0.04 2.03 2.20 1n0aA4 PRO 5 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1n0aA4 PRO 5 HD3 0.05 0.19 0.24 -0.04 3.65 4.10 1n0aA4 ASP 6 H 0.06 0.07 -0.21 -0.55 8.40 7.76 1n0aA4 ASP 6 HA 0.04 0.09 0.38 -0.75 4.63 4.39 1n0aA4 ASP 6 HB2 0.04 0.05 0.01 -0.04 2.71 2.78 1n0aA4 ASP 6 HB3 0.04 -0.01 0.05 -0.04 2.70 2.73 1n0aA4 GLY 7 H 0.13 0.28 -0.48 -0.55 8.43 7.82 1n0aA4 GLY 7 HA2 0.21 0.05 0.23 -0.51 4.01 3.99 1n0aA4 GLY 7 HA3 0.10 0.14 0.63 -0.51 4.01 4.36 1n0aA4 LYS 8 H 0.31 0.12 0.12 -0.55 8.42 8.41 1n0aA4 LYS 8 HA 0.19 0.16 0.68 -0.75 4.32 4.59 1n0aA4 LYS 8 HB2 0.08 0.11 -0.17 -0.04 1.87 1.85 1n0aA4 LYS 8 HB3 0.06 -0.09 0.02 -0.04 1.79 1.73 1n0aA4 LYS 8 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 1n0aA4 LYS 8 HG3 -0.06 -0.01 -0.48 -0.04 1.46 0.87 1n0aA4 LYS 8 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.57 1n0aA4 LYS 8 HD3 0.02 0.02 -0.02 -0.04 1.68 1.67 1n0aA4 LYS 8 HE2 -0.08 0.13 -0.12 -0.04 2.99 2.88 1n0aA4 LYS 8 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1n0aA4 LEU 9 H -0.47 0.21 0.02 -0.55 8.37 7.58 1n0aA4 LEU 9 HA -0.95 0.09 0.37 -0.75 4.35 3.11 1n0aA4 LEU 9 HB2 -2.49 0.00 0.01 -0.04 1.64 -0.88 1n0aA4 LEU 9 HB3 -0.70 0.01 0.13 -0.04 1.64 1.03 1n0aA4 LEU 9 HG -0.47 -0.03 -0.31 -0.04 1.64 0.79 1n0aA4 LEU 9 HD13 -1.00 0.01 -0.39 -0.04 0.93 -0.48 1n0aA4 LEU 9 HD23 -0.36 0.00 -0.06 -0.04 0.89 0.43 1n0aA4 THR 10 H -0.23 0.71 0.28 -0.55 8.28 8.49 1n0aA4 THR 10 HA -0.12 0.08 0.61 -0.75 4.39 4.21 1n0aA4 THR 10 HB -0.06 0.07 0.22 -0.04 4.32 4.51 1n0aA4 THR 10 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1n0aA4 CYS 11 H -0.10 0.30 0.07 -0.55 8.50 8.23 1n0aA4 CYS 11 HA -0.07 0.18 0.61 -0.75 4.58 4.54 1n0aA4 CYS 11 HB2 -0.14 -0.02 -0.34 -0.04 2.97 2.44 1n0aA4 CYS 11 HB3 -0.09 0.04 0.01 -0.04 2.97 2.89