============================================================================= 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 0.490 5.972 -7.978 -99.200 -91.000 TRP6 3 1.020 -0.275 5.203 -5.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA13 CYS 1 H -0.06 0.00 0.13 -0.55 8.50 8.02 1n0aA13 CYS 1 HA -0.09 0.02 0.28 -0.75 4.58 4.04 1n0aA13 CYS 1 HB2 -0.18 -0.03 -0.16 -0.04 2.97 2.56 1n0aA13 CYS 1 HB3 -0.19 0.01 -0.43 -0.04 2.97 2.31 1n0aA13 THR 2 H -0.13 0.73 0.22 -0.55 8.28 8.55 1n0aA13 THR 2 HA -0.07 0.09 0.80 -0.75 4.39 4.45 1n0aA13 THR 2 HB 0.03 0.07 -0.03 -0.04 4.32 4.35 1n0aA13 THR 2 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.99 1n0aA13 TRP 3 H 0.14 0.16 0.13 -0.55 7.97 7.84 1n0aA13 TRP 3 HA 0.00 0.07 0.53 -0.75 4.62 4.47 1n0aA13 TRP 3 HB2 0.00 -0.00 0.12 -0.04 3.23 3.31 1n0aA13 TRP 3 HB3 0.00 0.07 -0.06 -0.04 3.23 3.20 1n0aA13 TRP 3 HD1 0.00 0.01 0.02 -0.04 7.22 7.21 1n0aA13 TRP 3 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1n0aA13 TRP 3 HE3 0.00 -0.07 -0.39 -0.04 7.59 7.09 1n0aA13 TRP 3 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 1n0aA13 TRP 3 HZ3 0.00 0.10 -0.21 -0.04 7.13 6.97 1n0aA13 TRP 3 HH2 0.00 0.03 -0.03 -0.04 7.19 7.14 1n0aA13 GLU 4 H 0.22 0.41 0.30 -0.55 8.60 8.98 1n0aA13 GLU 4 HA 0.09 0.20 0.69 -0.75 4.29 4.52 1n0aA13 GLU 4 HB2 0.09 -0.11 0.14 -0.04 2.09 2.16 1n0aA13 GLU 4 HB3 0.06 0.00 0.14 -0.04 1.99 2.15 1n0aA13 GLU 4 HG2 0.03 0.21 0.18 -0.04 2.34 2.73 1n0aA13 GLU 4 HG3 0.03 -0.03 0.06 -0.04 2.34 2.35 1n0aA13 PRO 5 HA 0.04 0.11 0.34 -0.51 4.44 4.42 1n0aA13 PRO 5 HB2 0.03 0.01 0.07 -0.04 2.28 2.34 1n0aA13 PRO 5 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1n0aA13 PRO 5 HG2 0.03 0.05 0.09 -0.04 2.03 2.17 1n0aA13 PRO 5 HG3 0.03 0.07 0.10 -0.04 2.03 2.20 1n0aA13 PRO 5 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 1n0aA13 PRO 5 HD3 0.05 0.19 0.24 -0.04 3.65 4.09 1n0aA13 ASP 6 H 0.05 0.08 -0.28 -0.55 8.40 7.71 1n0aA13 ASP 6 HA 0.03 0.14 0.46 -0.75 4.63 4.50 1n0aA13 ASP 6 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 1n0aA13 ASP 6 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 1n0aA13 GLY 7 H 0.09 0.43 -0.64 -0.55 8.43 7.77 1n0aA13 GLY 7 HA2 0.13 0.03 0.24 -0.51 4.01 3.90 1n0aA13 GLY 7 HA3 0.05 0.06 0.34 -0.51 4.01 3.95 1n0aA13 LYS 8 H 0.27 0.12 -0.02 -0.55 8.42 8.24 1n0aA13 LYS 8 HA 0.20 0.17 0.79 -0.75 4.32 4.73 1n0aA13 LYS 8 HB2 0.08 -0.11 0.03 -0.04 1.87 1.84 1n0aA13 LYS 8 HB3 0.04 0.04 -0.10 -0.04 1.79 1.73 1n0aA13 LYS 8 HG2 0.09 0.08 -0.53 -0.04 1.46 1.06 1n0aA13 LYS 8 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.33 1n0aA13 LYS 8 HD2 0.11 0.19 0.01 -0.04 1.69 1.95 1n0aA13 LYS 8 HD3 0.06 0.01 -0.07 -0.04 1.68 1.64 1n0aA13 LYS 8 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1n0aA13 LYS 8 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1n0aA13 LEU 9 H -0.10 0.22 0.02 -0.55 8.37 7.97 1n0aA13 LEU 9 HA -0.78 0.08 0.39 -0.75 4.35 3.29 1n0aA13 LEU 9 HB2 -1.40 0.01 0.06 -0.04 1.64 0.27 1n0aA13 LEU 9 HB3 -0.51 0.01 0.13 -0.04 1.64 1.24 1n0aA13 LEU 9 HG -2.33 -0.02 -0.14 -0.04 1.64 -0.89 1n0aA13 LEU 9 HD13 -0.49 0.01 -0.06 -0.04 0.93 0.35 1n0aA13 LEU 9 HD23 -0.49 0.02 -0.32 -0.04 0.89 0.05 1n0aA13 THR 10 H -0.17 0.69 0.36 -0.55 8.28 8.62 1n0aA13 THR 10 HA -0.09 0.06 0.55 -0.75 4.39 4.16 1n0aA13 THR 10 HB -0.04 0.05 0.19 -0.04 4.32 4.47 1n0aA13 THR 10 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 1n0aA13 CYS 11 H -0.08 0.19 0.10 -0.55 8.50 8.16 1n0aA13 CYS 11 HA -0.08 0.15 0.53 -0.75 4.58 4.43 1n0aA13 CYS 11 HB2 -0.06 0.01 0.10 -0.04 2.97 2.98 1n0aA13 CYS 11 HB3 -0.06 0.04 0.06 -0.04 2.97 2.98