============================================================================= 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 1.122 5.429 -8.234 -99.200 -91.000 TRP6 3 1.020 0.261 4.942 -6.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA18 CYS 1 H -0.04 0.00 0.11 -0.55 8.50 8.02 1n0aA18 CYS 1 HA -0.12 -0.07 0.31 -0.75 4.58 3.94 1n0aA18 CYS 1 HB2 -0.08 -0.01 0.01 -0.04 2.97 2.85 1n0aA18 CYS 1 HB3 -0.20 0.01 -0.09 -0.04 2.97 2.66 1n0aA18 THR 2 H -0.19 0.58 0.27 -0.55 8.28 8.39 1n0aA18 THR 2 HA -0.01 0.12 0.73 -0.75 4.39 4.48 1n0aA18 THR 2 HB 0.02 -0.00 0.10 -0.04 4.32 4.40 1n0aA18 THR 2 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.02 1n0aA18 TRP 3 H 0.19 0.24 0.19 -0.55 7.97 8.04 1n0aA18 TRP 3 HA 0.00 0.14 0.88 -0.75 4.62 4.88 1n0aA18 TRP 3 HB2 0.00 -0.00 0.07 -0.04 3.23 3.25 1n0aA18 TRP 3 HB3 0.00 0.08 -0.07 -0.04 3.23 3.19 1n0aA18 TRP 3 HD1 0.00 0.00 -0.11 -0.04 7.22 7.07 1n0aA18 TRP 3 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 1n0aA18 TRP 3 HE3 0.00 -0.05 -0.29 -0.04 7.59 7.20 1n0aA18 TRP 3 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.36 1n0aA18 TRP 3 HZ3 0.00 0.02 -0.18 -0.04 7.13 6.93 1n0aA18 TRP 3 HH2 0.00 0.02 -0.04 -0.04 7.19 7.14 1n0aA18 GLU 4 H 0.22 0.50 0.26 -0.55 8.60 9.05 1n0aA18 GLU 4 HA 0.09 0.20 0.76 -0.75 4.29 4.60 1n0aA18 GLU 4 HB2 0.10 -0.08 0.17 -0.04 2.09 2.24 1n0aA18 GLU 4 HB3 0.06 -0.01 0.11 -0.04 1.99 2.11 1n0aA18 GLU 4 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 1n0aA18 GLU 4 HG3 0.03 0.07 0.00 -0.04 2.34 2.40 1n0aA18 PRO 5 HA 0.05 0.12 0.28 -0.51 4.44 4.38 1n0aA18 PRO 5 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1n0aA18 PRO 5 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1n0aA18 PRO 5 HG2 0.03 0.00 0.09 -0.04 2.03 2.12 1n0aA18 PRO 5 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1n0aA18 PRO 5 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1n0aA18 PRO 5 HD3 0.06 0.21 0.23 -0.04 3.65 4.11 1n0aA18 ASP 6 H 0.05 0.06 -0.24 -0.55 8.40 7.73 1n0aA18 ASP 6 HA 0.03 0.10 0.45 -0.75 4.63 4.46 1n0aA18 ASP 6 HB2 0.03 0.05 0.02 -0.04 2.71 2.78 1n0aA18 ASP 6 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1n0aA18 GLY 7 H 0.11 0.26 -0.47 -0.55 8.43 7.79 1n0aA18 GLY 7 HA2 0.14 0.04 0.24 -0.51 4.01 3.91 1n0aA18 GLY 7 HA3 0.07 0.14 0.65 -0.51 4.01 4.36 1n0aA18 LYS 8 H 0.28 0.17 0.11 -0.55 8.42 8.43 1n0aA18 LYS 8 HA 0.18 0.16 0.74 -0.75 4.32 4.64 1n0aA18 LYS 8 HB2 0.07 0.11 -0.16 -0.04 1.87 1.85 1n0aA18 LYS 8 HB3 0.07 -0.12 0.01 -0.04 1.79 1.71 1n0aA18 LYS 8 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 1n0aA18 LYS 8 HG3 -0.01 -0.01 -0.40 -0.04 1.46 1.00 1n0aA18 LYS 8 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1n0aA18 LYS 8 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1n0aA18 LYS 8 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1n0aA18 LYS 8 HE3 -0.04 0.11 -0.05 -0.04 2.99 2.97 1n0aA18 LEU 9 H -0.08 0.19 0.10 -0.55 8.37 8.03 1n0aA18 LEU 9 HA -0.94 0.16 0.71 -0.75 4.35 3.52 1n0aA18 LEU 9 HB2 -1.18 -0.01 0.12 -0.04 1.64 0.52 1n0aA18 LEU 9 HB3 -0.45 -0.00 0.13 -0.04 1.64 1.27 1n0aA18 LEU 9 HG -2.08 0.03 -0.03 -0.04 1.64 -0.49 1n0aA18 LEU 9 HD13 -0.42 -0.00 -0.04 -0.04 0.93 0.43 1n0aA18 LEU 9 HD23 -0.45 0.02 -0.21 -0.04 0.89 0.21 1n0aA18 THR 10 H -0.30 0.62 0.32 -0.55 8.28 8.37 1n0aA18 THR 10 HA -0.12 0.12 0.81 -0.75 4.39 4.45 1n0aA18 THR 10 HB -0.07 -0.03 0.06 -0.04 4.32 4.24 1n0aA18 THR 10 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 1n0aA18 CYS 11 H -0.11 0.30 0.02 -0.55 8.50 8.17 1n0aA18 CYS 11 HA -0.09 0.19 0.64 -0.75 4.58 4.56 1n0aA18 CYS 11 HB2 -0.18 -0.01 -0.24 -0.04 2.97 2.50 1n0aA18 CYS 11 HB3 -0.11 0.04 -0.00 -0.04 2.97 2.85