============================================================================= 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 1.629 5.342 -8.231 -99.200 -91.000 TRP6 3 1.020 0.734 5.122 -6.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA7 CYS 1 H -0.01 0.00 0.13 -0.55 8.50 8.07 1n0aA7 CYS 1 HA -0.08 -0.16 0.24 -0.75 4.58 3.83 1n0aA7 CYS 1 HB2 -0.14 0.01 -0.10 -0.04 2.97 2.70 1n0aA7 CYS 1 HB3 -0.22 0.00 -0.08 -0.04 2.97 2.64 1n0aA7 THR 2 H -0.17 0.47 0.28 -0.55 8.28 8.32 1n0aA7 THR 2 HA 0.03 0.14 0.86 -0.75 4.39 4.66 1n0aA7 THR 2 HB 0.02 0.04 0.06 -0.04 4.32 4.39 1n0aA7 THR 2 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1n0aA7 TRP 3 H 0.21 0.22 0.21 -0.55 7.97 8.06 1n0aA7 TRP 3 HA 0.00 0.22 1.03 -0.75 4.62 5.11 1n0aA7 TRP 3 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 1n0aA7 TRP 3 HB3 0.00 0.06 0.02 -0.04 3.23 3.27 1n0aA7 TRP 3 HD1 0.00 0.00 -0.11 -0.04 7.22 7.07 1n0aA7 TRP 3 HE1 0.00 0.00 -0.11 -0.04 10.20 10.05 1n0aA7 TRP 3 HE3 0.00 0.05 -0.24 -0.04 7.59 7.35 1n0aA7 TRP 3 HZ2 0.00 -0.00 -0.07 -0.04 7.44 7.33 1n0aA7 TRP 3 HZ3 0.00 0.01 -0.22 -0.04 7.13 6.88 1n0aA7 TRP 3 HH2 0.00 0.01 -0.07 -0.04 7.19 7.09 1n0aA7 GLU 4 H 0.20 0.62 0.33 -0.55 8.60 9.20 1n0aA7 GLU 4 HA 0.08 0.20 0.67 -0.75 4.29 4.49 1n0aA7 GLU 4 HB2 0.07 -0.07 0.08 -0.04 2.09 2.13 1n0aA7 GLU 4 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1n0aA7 GLU 4 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 1n0aA7 GLU 4 HG3 0.02 0.05 -0.10 -0.04 2.34 2.28 1n0aA7 PRO 5 HA 0.05 0.11 0.34 -0.51 4.44 4.43 1n0aA7 PRO 5 HB2 0.03 -0.00 0.06 -0.04 2.28 2.33 1n0aA7 PRO 5 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1n0aA7 PRO 5 HG2 0.03 0.05 0.10 -0.04 2.03 2.16 1n0aA7 PRO 5 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 1n0aA7 PRO 5 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1n0aA7 PRO 5 HD3 0.05 0.21 0.26 -0.04 3.65 4.13 1n0aA7 ASP 6 H 0.05 0.06 -0.27 -0.55 8.40 7.69 1n0aA7 ASP 6 HA 0.03 0.09 0.35 -0.75 4.63 4.35 1n0aA7 ASP 6 HB2 0.03 0.05 0.05 -0.04 2.71 2.79 1n0aA7 ASP 6 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 1n0aA7 GLY 7 H 0.10 0.38 -0.44 -0.55 8.43 7.92 1n0aA7 GLY 7 HA2 0.15 0.03 0.28 -0.51 4.01 3.96 1n0aA7 GLY 7 HA3 0.08 0.11 0.64 -0.51 4.01 4.33 1n0aA7 LYS 8 H 0.24 0.22 0.20 -0.55 8.42 8.52 1n0aA7 LYS 8 HA 0.15 0.17 0.67 -0.75 4.32 4.56 1n0aA7 LYS 8 HB2 0.06 0.11 -0.22 -0.04 1.87 1.79 1n0aA7 LYS 8 HB3 0.05 -0.10 -0.07 -0.04 1.79 1.63 1n0aA7 LYS 8 HG2 -0.03 0.06 -0.24 -0.04 1.46 1.21 1n0aA7 LYS 8 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 1n0aA7 LYS 8 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 1n0aA7 LYS 8 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1n0aA7 LYS 8 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1n0aA7 LYS 8 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.81 1n0aA7 LEU 9 H -0.12 0.22 0.15 -0.55 8.37 8.07 1n0aA7 LEU 9 HA -0.81 0.22 0.93 -0.75 4.35 3.95 1n0aA7 LEU 9 HB2 -1.04 -0.01 0.03 -0.04 1.64 0.57 1n0aA7 LEU 9 HB3 -0.44 -0.01 0.11 -0.04 1.64 1.26 1n0aA7 LEU 9 HG -2.26 0.04 -0.05 -0.04 1.64 -0.67 1n0aA7 LEU 9 HD13 -0.42 -0.00 -0.06 -0.04 0.93 0.41 1n0aA7 LEU 9 HD23 -0.48 0.02 -0.21 -0.04 0.89 0.19 1n0aA7 THR 10 H -0.32 0.66 0.25 -0.55 8.28 8.32 1n0aA7 THR 10 HA -0.15 0.09 0.62 -0.75 4.39 4.21 1n0aA7 THR 10 HB -0.08 -0.03 0.02 -0.04 4.32 4.19 1n0aA7 THR 10 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.09 1n0aA7 CYS 11 H -0.11 0.18 0.02 -0.55 8.50 8.04 1n0aA7 CYS 11 HA -0.12 0.04 0.61 -0.75 4.58 4.36 1n0aA7 CYS 11 HB2 -0.12 0.01 -0.01 -0.04 2.97 2.81 1n0aA7 CYS 11 HB3 -0.07 0.04 0.09 -0.04 2.97 2.98