============================================================================= 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 1.054 5.437 -8.289 -99.200 -91.000 TRP6 3 1.020 0.156 4.873 -6.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA15 CYS 1 H -0.04 0.00 0.11 -0.55 8.50 8.02 1n0aA15 CYS 1 HA -0.12 -0.06 0.31 -0.75 4.58 3.95 1n0aA15 CYS 1 HB2 -0.08 -0.02 0.01 -0.04 2.97 2.84 1n0aA15 CYS 1 HB3 -0.21 0.01 -0.10 -0.04 2.97 2.64 1n0aA15 THR 2 H -0.19 0.60 0.26 -0.55 8.28 8.40 1n0aA15 THR 2 HA -0.02 0.11 0.74 -0.75 4.39 4.48 1n0aA15 THR 2 HB 0.02 0.00 0.09 -0.04 4.32 4.38 1n0aA15 THR 2 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 1n0aA15 TRP 3 H 0.19 0.23 0.19 -0.55 7.97 8.02 1n0aA15 TRP 3 HA 0.00 0.15 0.92 -0.75 4.62 4.94 1n0aA15 TRP 3 HB2 0.00 -0.01 0.08 -0.04 3.23 3.26 1n0aA15 TRP 3 HB3 0.00 0.08 -0.07 -0.04 3.23 3.20 1n0aA15 TRP 3 HD1 0.00 0.00 -0.10 -0.04 7.22 7.08 1n0aA15 TRP 3 HE1 0.00 0.01 -0.09 -0.04 10.20 10.08 1n0aA15 TRP 3 HE3 0.00 -0.04 -0.28 -0.04 7.59 7.23 1n0aA15 TRP 3 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.35 1n0aA15 TRP 3 HZ3 0.00 0.02 -0.24 -0.04 7.13 6.87 1n0aA15 TRP 3 HH2 0.00 0.02 -0.05 -0.04 7.19 7.12 1n0aA15 GLU 4 H 0.24 0.53 0.30 -0.55 8.60 9.13 1n0aA15 GLU 4 HA 0.10 0.20 0.76 -0.75 4.29 4.60 1n0aA15 GLU 4 HB2 0.11 -0.11 0.17 -0.04 2.09 2.22 1n0aA15 GLU 4 HB3 0.06 -0.01 0.12 -0.04 1.99 2.12 1n0aA15 GLU 4 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 1n0aA15 GLU 4 HG3 0.03 0.09 0.02 -0.04 2.34 2.44 1n0aA15 PRO 5 HA 0.04 0.12 0.28 -0.51 4.44 4.38 1n0aA15 PRO 5 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1n0aA15 PRO 5 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1n0aA15 PRO 5 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 1n0aA15 PRO 5 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1n0aA15 PRO 5 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1n0aA15 PRO 5 HD3 0.06 0.21 0.24 -0.04 3.65 4.11 1n0aA15 ASP 6 H 0.05 0.06 -0.23 -0.55 8.40 7.74 1n0aA15 ASP 6 HA 0.03 0.10 0.44 -0.75 4.63 4.45 1n0aA15 ASP 6 HB2 0.03 0.05 0.02 -0.04 2.71 2.78 1n0aA15 ASP 6 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1n0aA15 GLY 7 H 0.11 0.26 -0.47 -0.55 8.43 7.79 1n0aA15 GLY 7 HA2 0.14 0.04 0.24 -0.51 4.01 3.92 1n0aA15 GLY 7 HA3 0.07 0.14 0.65 -0.51 4.01 4.36 1n0aA15 LYS 8 H 0.29 0.17 0.12 -0.55 8.42 8.45 1n0aA15 LYS 8 HA 0.17 0.16 0.73 -0.75 4.32 4.63 1n0aA15 LYS 8 HB2 0.07 0.11 -0.14 -0.04 1.87 1.88 1n0aA15 LYS 8 HB3 0.08 -0.12 0.01 -0.04 1.79 1.73 1n0aA15 LYS 8 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 1n0aA15 LYS 8 HG3 -0.01 -0.04 -0.40 -0.04 1.46 0.97 1n0aA15 LYS 8 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1n0aA15 LYS 8 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1n0aA15 LYS 8 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1n0aA15 LYS 8 HE3 -0.05 0.05 -0.14 -0.04 2.99 2.81 1n0aA15 LEU 9 H -0.09 0.20 0.09 -0.55 8.37 8.03 1n0aA15 LEU 9 HA -0.92 0.18 0.76 -0.75 4.35 3.62 1n0aA15 LEU 9 HB2 -1.19 -0.01 0.10 -0.04 1.64 0.50 1n0aA15 LEU 9 HB3 -0.45 -0.00 0.15 -0.04 1.64 1.29 1n0aA15 LEU 9 HG -2.08 0.02 -0.05 -0.04 1.64 -0.51 1n0aA15 LEU 9 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.44 1n0aA15 LEU 9 HD23 -0.46 0.03 -0.23 -0.04 0.89 0.19 1n0aA15 THR 10 H -0.28 0.59 0.31 -0.55 8.28 8.34 1n0aA15 THR 10 HA -0.12 0.12 0.81 -0.75 4.39 4.45 1n0aA15 THR 10 HB -0.07 -0.02 0.07 -0.04 4.32 4.26 1n0aA15 THR 10 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 1n0aA15 CYS 11 H -0.11 0.31 0.03 -0.55 8.50 8.18 1n0aA15 CYS 11 HA -0.09 0.19 0.62 -0.75 4.58 4.55 1n0aA15 CYS 11 HB2 -0.18 -0.01 -0.24 -0.04 2.97 2.49 1n0aA15 CYS 11 HB3 -0.11 0.04 -0.00 -0.04 2.97 2.85