============================================================================= 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 1.069 5.325 -8.196 -99.200 -91.000 TRP6 3 1.020 0.196 4.809 -6.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA14 CYS 1 H -0.04 0.00 0.16 -0.55 8.50 8.07 1n0aA14 CYS 1 HA -0.09 -0.06 0.29 -0.75 4.58 3.96 1n0aA14 CYS 1 HB2 -0.16 -0.01 -0.09 -0.04 2.97 2.67 1n0aA14 CYS 1 HB3 -0.23 0.02 -0.12 -0.04 2.97 2.60 1n0aA14 THR 2 H -0.18 0.64 0.27 -0.55 8.28 8.46 1n0aA14 THR 2 HA -0.01 0.12 0.75 -0.75 4.39 4.50 1n0aA14 THR 2 HB 0.02 0.02 0.12 -0.04 4.32 4.43 1n0aA14 THR 2 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 1n0aA14 TRP 3 H 0.19 0.22 0.21 -0.55 7.97 8.04 1n0aA14 TRP 3 HA 0.00 0.16 0.95 -0.75 4.62 4.98 1n0aA14 TRP 3 HB2 0.00 -0.01 0.07 -0.04 3.23 3.25 1n0aA14 TRP 3 HB3 0.00 0.10 -0.01 -0.04 3.23 3.28 1n0aA14 TRP 3 HD1 0.00 -0.00 -0.11 -0.04 7.22 7.07 1n0aA14 TRP 3 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 1n0aA14 TRP 3 HE3 0.00 -0.03 -0.29 -0.04 7.59 7.22 1n0aA14 TRP 3 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.34 1n0aA14 TRP 3 HZ3 0.00 0.03 -0.26 -0.04 7.13 6.86 1n0aA14 TRP 3 HH2 0.00 0.02 -0.06 -0.04 7.19 7.11 1n0aA14 GLU 4 H 0.28 0.50 0.33 -0.55 8.60 9.16 1n0aA14 GLU 4 HA 0.10 0.20 0.73 -0.75 4.29 4.56 1n0aA14 GLU 4 HB2 0.12 -0.16 0.16 -0.04 2.09 2.18 1n0aA14 GLU 4 HB3 0.07 -0.04 0.10 -0.04 1.99 2.08 1n0aA14 GLU 4 HG2 0.04 0.04 -0.01 -0.04 2.34 2.37 1n0aA14 GLU 4 HG3 0.04 0.07 -0.04 -0.04 2.34 2.37 1n0aA14 PRO 5 HA 0.04 0.13 0.42 -0.51 4.44 4.53 1n0aA14 PRO 5 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 1n0aA14 PRO 5 HB3 0.03 0.05 0.12 -0.04 2.02 2.19 1n0aA14 PRO 5 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 1n0aA14 PRO 5 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 1n0aA14 PRO 5 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 1n0aA14 PRO 5 HD3 0.05 0.21 0.23 -0.04 3.65 4.10 1n0aA14 ASP 6 H 0.05 0.08 -0.17 -0.55 8.40 7.81 1n0aA14 ASP 6 HA 0.03 0.12 0.45 -0.75 4.63 4.47 1n0aA14 ASP 6 HB2 0.04 0.06 0.03 -0.04 2.71 2.79 1n0aA14 ASP 6 HB3 0.03 0.00 0.06 -0.04 2.70 2.75 1n0aA14 GLY 7 H 0.11 0.24 -0.66 -0.55 8.43 7.57 1n0aA14 GLY 7 HA2 0.14 0.06 0.25 -0.51 4.01 3.95 1n0aA14 GLY 7 HA3 0.05 0.12 0.48 -0.51 4.01 4.15 1n0aA14 LYS 8 H 0.30 0.10 0.15 -0.55 8.42 8.41 1n0aA14 LYS 8 HA 0.25 0.16 0.63 -0.75 4.32 4.60 1n0aA14 LYS 8 HB2 0.08 -0.09 -0.04 -0.04 1.87 1.77 1n0aA14 LYS 8 HB3 0.04 0.06 -0.03 -0.04 1.79 1.82 1n0aA14 LYS 8 HG2 0.09 0.09 0.02 -0.04 1.46 1.63 1n0aA14 LYS 8 HG3 0.09 0.02 -0.54 -0.04 1.46 0.99 1n0aA14 LYS 8 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 1n0aA14 LYS 8 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 1n0aA14 LYS 8 HE2 0.04 -0.00 -0.12 -0.04 2.99 2.87 1n0aA14 LYS 8 HE3 0.03 -0.05 -0.09 -0.04 2.99 2.84 1n0aA14 LEU 9 H -0.11 0.19 0.12 -0.55 8.37 8.02 1n0aA14 LEU 9 HA -0.96 0.16 0.67 -0.75 4.35 3.48 1n0aA14 LEU 9 HB2 -1.04 -0.01 0.08 -0.04 1.64 0.63 1n0aA14 LEU 9 HB3 -0.44 -0.00 0.13 -0.04 1.64 1.29 1n0aA14 LEU 9 HG -2.20 0.03 -0.05 -0.04 1.64 -0.62 1n0aA14 LEU 9 HD13 -0.38 -0.00 -0.05 -0.04 0.93 0.46 1n0aA14 LEU 9 HD23 -0.47 0.03 -0.21 -0.04 0.89 0.19 1n0aA14 THR 10 H -0.32 0.62 0.30 -0.55 8.28 8.34 1n0aA14 THR 10 HA -0.12 0.12 0.81 -0.75 4.39 4.44 1n0aA14 THR 10 HB -0.08 -0.03 0.04 -0.04 4.32 4.21 1n0aA14 THR 10 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 1n0aA14 CYS 11 H -0.12 0.22 0.03 -0.55 8.50 8.09 1n0aA14 CYS 11 HA -0.11 0.13 0.61 -0.75 4.58 4.45 1n0aA14 CYS 11 HB2 -0.09 0.03 0.08 -0.04 2.97 2.94 1n0aA14 CYS 11 HB3 -0.07 0.05 0.07 -0.04 2.97 2.97