============================================================================= 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 0.752 5.820 -8.008 -99.200 -91.000 TRP6 3 1.020 -0.281 4.937 -6.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA19 CYS 1 H -0.06 0.00 0.02 -0.55 8.50 7.91 1n0aA19 CYS 1 HA -0.14 0.01 -0.11 -0.75 4.58 3.58 1n0aA19 CYS 1 HB2 -0.11 -0.01 0.05 -0.04 2.97 2.87 1n0aA19 CYS 1 HB3 -0.22 -0.02 -0.15 -0.04 2.97 2.53 1n0aA19 THR 2 H -0.11 0.59 0.17 -0.55 8.28 8.38 1n0aA19 THR 2 HA -0.02 0.09 0.69 -0.75 4.39 4.39 1n0aA19 THR 2 HB 0.02 0.05 -0.03 -0.04 4.32 4.32 1n0aA19 THR 2 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1n0aA19 TRP 3 H 0.16 0.17 0.16 -0.55 7.97 7.91 1n0aA19 TRP 3 HA 0.00 0.09 0.66 -0.75 4.62 4.61 1n0aA19 TRP 3 HB2 0.00 -0.01 0.15 -0.04 3.23 3.33 1n0aA19 TRP 3 HB3 0.00 0.06 -0.06 -0.04 3.23 3.19 1n0aA19 TRP 3 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 1n0aA19 TRP 3 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 1n0aA19 TRP 3 HE3 0.00 0.00 -0.24 -0.04 7.59 7.31 1n0aA19 TRP 3 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.37 1n0aA19 TRP 3 HZ3 0.00 0.07 -0.40 -0.04 7.13 6.76 1n0aA19 TRP 3 HH2 0.00 0.03 -0.06 -0.04 7.19 7.12 1n0aA19 GLU 4 H 0.23 0.56 0.38 -0.55 8.60 9.22 1n0aA19 GLU 4 HA 0.10 0.18 0.68 -0.75 4.29 4.50 1n0aA19 GLU 4 HB2 0.10 -0.11 0.18 -0.04 2.09 2.22 1n0aA19 GLU 4 HB3 0.06 -0.02 0.13 -0.04 1.99 2.13 1n0aA19 GLU 4 HG2 0.02 0.21 0.17 -0.04 2.34 2.70 1n0aA19 GLU 4 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 1n0aA19 PRO 5 HA 0.05 0.12 0.29 -0.51 4.44 4.39 1n0aA19 PRO 5 HB2 0.03 0.06 0.01 -0.04 2.28 2.33 1n0aA19 PRO 5 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1n0aA19 PRO 5 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 1n0aA19 PRO 5 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1n0aA19 PRO 5 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1n0aA19 PRO 5 HD3 0.06 0.21 0.23 -0.04 3.65 4.10 1n0aA19 ASP 6 H 0.06 0.06 -0.23 -0.55 8.40 7.75 1n0aA19 ASP 6 HA 0.03 0.10 0.45 -0.75 4.63 4.46 1n0aA19 ASP 6 HB2 0.04 0.05 0.01 -0.04 2.71 2.77 1n0aA19 ASP 6 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 1n0aA19 GLY 7 H 0.13 0.27 -0.47 -0.55 8.43 7.82 1n0aA19 GLY 7 HA2 0.17 0.05 0.23 -0.51 4.01 3.95 1n0aA19 GLY 7 HA3 0.09 0.14 0.63 -0.51 4.01 4.36 1n0aA19 LYS 8 H 0.33 0.20 0.15 -0.55 8.42 8.54 1n0aA19 LYS 8 HA 0.18 0.15 0.65 -0.75 4.32 4.55 1n0aA19 LYS 8 HB2 0.08 0.12 -0.23 -0.04 1.87 1.79 1n0aA19 LYS 8 HB3 0.06 -0.08 -0.01 -0.04 1.79 1.72 1n0aA19 LYS 8 HG2 -0.05 0.00 -0.38 -0.04 1.46 0.99 1n0aA19 LYS 8 HG3 0.00 0.04 -0.01 -0.04 1.46 1.46 1n0aA19 LYS 8 HD2 0.02 0.03 -0.07 -0.04 1.69 1.62 1n0aA19 LYS 8 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.50 1n0aA19 LYS 8 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1n0aA19 LYS 8 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.92 1n0aA19 LEU 9 H -0.35 0.21 0.05 -0.55 8.37 7.73 1n0aA19 LEU 9 HA -0.83 0.16 0.54 -0.75 4.35 3.46 1n0aA19 LEU 9 HB2 -2.36 0.01 -0.01 -0.04 1.64 -0.76 1n0aA19 LEU 9 HB3 -0.65 0.01 0.13 -0.04 1.64 1.08 1n0aA19 LEU 9 HG -0.48 -0.04 -0.33 -0.04 1.64 0.75 1n0aA19 LEU 9 HD13 -1.15 0.02 -0.43 -0.04 0.93 -0.66 1n0aA19 LEU 9 HD23 -0.40 0.01 -0.07 -0.04 0.89 0.39 1n0aA19 THR 10 H -0.21 0.73 0.21 -0.55 8.28 8.46 1n0aA19 THR 10 HA -0.11 0.09 0.63 -0.75 4.39 4.25 1n0aA19 THR 10 HB -0.05 -0.00 0.01 -0.04 4.32 4.23 1n0aA19 THR 10 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 1n0aA19 CYS 11 H -0.10 0.26 0.08 -0.55 8.50 8.19 1n0aA19 CYS 11 HA -0.09 0.17 0.49 -0.75 4.58 4.40 1n0aA19 CYS 11 HB2 -0.08 0.03 0.08 -0.04 2.97 2.96 1n0aA19 CYS 11 HB3 -0.07 0.03 0.06 -0.04 2.97 2.95