============================================================================= 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 0.713 5.475 -8.208 -99.200 -91.000 TRP6 3 1.020 -0.188 4.744 -6.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA6 CYS 1 H -0.05 0.00 0.10 -0.55 8.50 8.00 1n0aA6 CYS 1 HA -0.11 -0.04 0.26 -0.75 4.58 3.94 1n0aA6 CYS 1 HB2 -0.13 -0.01 -0.04 -0.04 2.97 2.75 1n0aA6 CYS 1 HB3 -0.23 -0.01 -0.14 -0.04 2.97 2.54 1n0aA6 THR 2 H -0.16 0.60 0.19 -0.55 8.28 8.36 1n0aA6 THR 2 HA -0.02 0.10 0.85 -0.75 4.39 4.57 1n0aA6 THR 2 HB 0.01 0.04 0.02 -0.04 4.32 4.35 1n0aA6 THR 2 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 1n0aA6 TRP 3 H 0.19 0.17 0.16 -0.55 7.97 7.95 1n0aA6 TRP 3 HA 0.00 0.10 0.79 -0.75 4.62 4.75 1n0aA6 TRP 3 HB2 0.00 -0.00 0.09 -0.04 3.23 3.28 1n0aA6 TRP 3 HB3 0.00 0.10 -0.08 -0.04 3.23 3.21 1n0aA6 TRP 3 HD1 0.00 0.02 -0.04 -0.04 7.22 7.15 1n0aA6 TRP 3 HE1 0.00 0.01 -0.07 -0.04 10.20 10.10 1n0aA6 TRP 3 HE3 0.00 -0.05 -0.27 -0.04 7.59 7.23 1n0aA6 TRP 3 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.35 1n0aA6 TRP 3 HZ3 0.00 0.06 -0.37 -0.04 7.13 6.79 1n0aA6 TRP 3 HH2 0.00 0.03 -0.06 -0.04 7.19 7.12 1n0aA6 GLU 4 H 0.28 0.48 0.33 -0.55 8.60 9.15 1n0aA6 GLU 4 HA 0.10 0.20 0.77 -0.75 4.29 4.61 1n0aA6 GLU 4 HB2 0.12 -0.10 0.19 -0.04 2.09 2.26 1n0aA6 GLU 4 HB3 0.07 -0.03 0.12 -0.04 1.99 2.12 1n0aA6 GLU 4 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 1n0aA6 GLU 4 HG3 0.04 0.10 0.06 -0.04 2.34 2.51 1n0aA6 PRO 5 HA 0.04 0.12 0.32 -0.51 4.44 4.41 1n0aA6 PRO 5 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1n0aA6 PRO 5 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1n0aA6 PRO 5 HG2 0.03 -0.00 0.09 -0.04 2.03 2.12 1n0aA6 PRO 5 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1n0aA6 PRO 5 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 1n0aA6 PRO 5 HD3 0.06 0.21 0.22 -0.04 3.65 4.09 1n0aA6 ASP 6 H 0.06 0.07 -0.23 -0.55 8.40 7.74 1n0aA6 ASP 6 HA 0.03 0.11 0.45 -0.75 4.63 4.45 1n0aA6 ASP 6 HB2 0.04 0.05 0.03 -0.04 2.71 2.79 1n0aA6 ASP 6 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1n0aA6 GLY 7 H 0.12 0.26 -0.50 -0.55 8.43 7.76 1n0aA6 GLY 7 HA2 0.09 0.04 0.24 -0.51 4.01 3.88 1n0aA6 GLY 7 HA3 0.03 0.14 0.62 -0.51 4.01 4.29 1n0aA6 LYS 8 H 0.36 0.15 0.13 -0.55 8.42 8.51 1n0aA6 LYS 8 HA 0.24 0.15 0.68 -0.75 4.32 4.64 1n0aA6 LYS 8 HB2 0.10 0.12 -0.16 -0.04 1.87 1.89 1n0aA6 LYS 8 HB3 0.10 -0.11 -0.00 -0.04 1.79 1.74 1n0aA6 LYS 8 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 1n0aA6 LYS 8 HG3 -0.00 -0.01 -0.41 -0.04 1.46 0.99 1n0aA6 LYS 8 HD2 0.01 -0.08 0.06 -0.04 1.69 1.65 1n0aA6 LYS 8 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 1n0aA6 LYS 8 HE2 -0.04 0.14 -0.09 -0.04 2.99 2.96 1n0aA6 LYS 8 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1n0aA6 LEU 9 H -0.19 0.20 0.08 -0.55 8.37 7.92 1n0aA6 LEU 9 HA -0.73 0.16 0.68 -0.75 4.35 3.71 1n0aA6 LEU 9 HB2 -1.82 -0.00 0.02 -0.04 1.64 -0.20 1n0aA6 LEU 9 HB3 -0.52 0.00 0.14 -0.04 1.64 1.22 1n0aA6 LEU 9 HG -0.50 0.00 -0.35 -0.04 1.64 0.75 1n0aA6 LEU 9 HD13 -1.34 0.01 -0.30 -0.04 0.93 -0.73 1n0aA6 LEU 9 HD23 -0.37 -0.00 -0.08 -0.04 0.89 0.39 1n0aA6 THR 10 H -0.20 0.68 0.38 -0.55 8.28 8.59 1n0aA6 THR 10 HA -0.10 0.10 0.78 -0.75 4.39 4.41 1n0aA6 THR 10 HB -0.05 -0.01 0.02 -0.04 4.32 4.24 1n0aA6 THR 10 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.07 1n0aA6 CYS 11 H -0.10 0.33 0.04 -0.55 8.50 8.23 1n0aA6 CYS 11 HA -0.08 0.18 0.56 -0.75 4.58 4.49 1n0aA6 CYS 11 HB2 -0.16 -0.03 -0.28 -0.04 2.97 2.45 1n0aA6 CYS 11 HB3 -0.11 0.05 -0.00 -0.04 2.97 2.87