============================================================================= 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 0.886 3.407 -1.108 -99.200 -91.000 TRP6 3 1.020 1.276 2.050 -3.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcxA12 ALA 1 H 0.22 0.00 0.13 -0.55 8.40 8.21 2dcxA12 ALA 1 HA 0.07 0.02 0.11 -0.75 4.34 3.79 2dcxA12 ALA 1 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2dcxA12 LEU 2 H 0.23 -0.03 0.08 -0.55 8.37 8.10 2dcxA12 LEU 2 HA 0.07 -0.04 0.36 -0.75 4.35 3.98 2dcxA12 LEU 2 HB2 0.07 -0.05 -0.49 -0.04 1.64 1.13 2dcxA12 LEU 2 HB3 0.07 0.14 0.30 -0.04 1.64 2.10 2dcxA12 LEU 2 HG 0.03 0.05 0.01 -0.04 1.64 1.69 2dcxA12 LEU 2 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2dcxA12 LEU 2 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 2dcxA12 TRP 3 H 0.27 -0.08 0.04 -0.55 7.97 7.66 2dcxA12 TRP 3 HA 0.00 0.31 0.77 -0.75 4.62 4.94 2dcxA12 TRP 3 HB2 0.00 0.07 -0.02 -0.04 3.23 3.23 2dcxA12 TRP 3 HB3 0.00 0.10 -0.27 -0.04 3.23 3.02 2dcxA12 TRP 3 HD1 0.00 -0.13 0.04 -0.04 7.22 7.09 2dcxA12 TRP 3 HE1 0.00 0.05 0.03 -0.04 10.20 10.24 2dcxA12 TRP 3 HE3 0.00 0.00 -0.18 -0.04 7.59 7.37 2dcxA12 TRP 3 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.43 2dcxA12 TRP 3 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.05 2dcxA12 TRP 3 HH2 0.00 0.05 -0.03 -0.04 7.19 7.17 2dcxA12 LYS 4 H -1.37 0.01 0.15 -0.55 8.42 6.66 2dcxA12 LYS 4 HA -1.44 0.13 0.39 -0.75 4.32 2.64 2dcxA12 LYS 4 HB2 -0.69 0.11 0.11 -0.04 1.87 1.35 2dcxA12 LYS 4 HB3 -1.49 0.01 0.14 -0.04 1.79 0.41 2dcxA12 LYS 4 HG2 -0.39 -0.15 0.00 -0.04 1.46 0.89 2dcxA12 LYS 4 HG3 -0.29 0.10 -0.09 -0.04 1.46 1.14 2dcxA12 LYS 4 HD2 -0.14 -0.17 0.09 -0.04 1.69 1.44 2dcxA12 LYS 4 HD3 -0.10 0.09 0.02 -0.04 1.68 1.64 2dcxA12 LYS 4 HE2 -0.19 0.07 0.04 -0.04 2.99 2.86 2dcxA12 LYS 4 HE3 0.05 -0.04 0.06 -0.04 2.99 3.02 2dcxA12 THR 5 H -0.27 0.02 -0.67 -0.55 8.28 6.81 2dcxA12 THR 5 HA -0.15 0.17 0.61 -0.75 4.39 4.27 2dcxA12 THR 5 HB -0.11 -0.10 -0.04 -0.04 4.32 4.03 2dcxA12 THR 5 HG23 -0.04 0.03 -0.17 -0.04 1.22 1.00 2dcxA12 LEU 6 H -0.16 0.38 -0.49 -0.55 8.37 7.55 2dcxA12 LEU 6 HA -0.01 0.21 0.77 -0.75 4.35 4.55 2dcxA12 LEU 6 HB2 0.07 0.24 0.23 -0.04 1.64 2.13 2dcxA12 LEU 6 HB3 0.05 0.01 0.06 -0.04 1.64 1.73 2dcxA12 LEU 6 HG 0.03 0.04 0.03 -0.04 1.64 1.70 2dcxA12 LEU 6 HD13 0.00 0.01 -0.41 -0.04 0.93 0.49 2dcxA12 LEU 6 HD23 0.13 0.03 0.11 -0.04 0.89 1.12 2dcxA12 LEU 7 H -0.12 0.21 -0.01 -0.55 8.37 7.91 2dcxA12 LEU 7 HA -0.01 -0.02 0.76 -0.75 4.35 4.32 2dcxA12 LEU 7 HB2 0.04 -0.09 0.16 -0.04 1.64 1.71 2dcxA12 LEU 7 HB3 0.07 0.10 0.01 -0.04 1.64 1.79 2dcxA12 LEU 7 HG -0.08 0.03 -0.02 -0.04 1.64 1.53 2dcxA12 LEU 7 HD13 0.19 0.01 -0.04 -0.04 0.93 1.06 2dcxA12 LEU 7 HD23 -0.44 0.10 -0.09 -0.04 0.89 0.41 2dcxA12 LYS 8 H -0.09 0.17 -0.47 -0.55 8.42 7.47 2dcxA12 LYS 8 HA -0.13 0.12 0.37 -0.75 4.32 3.94 2dcxA12 LYS 8 HB2 -0.05 -0.01 -0.10 -0.04 1.87 1.67 2dcxA12 LYS 8 HB3 -0.07 0.03 0.04 -0.04 1.79 1.75 2dcxA12 LYS 8 HG2 -0.08 0.01 0.03 -0.04 1.46 1.38 2dcxA12 LYS 8 HG3 -0.11 -0.12 -0.11 -0.04 1.46 1.08 2dcxA12 LYS 8 HD2 -0.04 -0.04 -0.12 -0.04 1.69 1.45 2dcxA12 LYS 8 HD3 -0.05 0.12 -0.04 -0.04 1.68 1.67 2dcxA12 LYS 8 HE2 -0.05 -0.09 -1.22 -0.04 2.99 1.59 2dcxA12 LYS 8 HE3 -0.04 -0.29 -0.68 -0.04 2.99 1.93 2dcxA12 LYS 9 H -0.04 -0.19 -0.62 -0.55 8.42 7.02 2dcxA12 LYS 9 HA -0.02 0.11 0.37 -0.75 4.32 4.03 2dcxA12 LYS 9 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.95 2dcxA12 LYS 9 HB3 -0.03 0.23 -0.16 -0.04 1.79 1.79 2dcxA12 LYS 9 HG2 -0.03 -0.10 -0.34 -0.04 1.46 0.94 2dcxA12 LYS 9 HG3 -0.02 0.03 -0.33 -0.04 1.46 1.10 2dcxA12 LYS 9 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.56 2dcxA12 LYS 9 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.51 2dcxA12 LYS 9 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2dcxA12 LYS 9 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2dcxA12 VAL 10 H -0.02 -0.11 -0.12 -0.55 8.24 7.43 2dcxA12 VAL 10 HA -0.00 0.26 0.75 -0.75 4.13 4.38 2dcxA12 VAL 10 HB -0.00 0.05 -0.03 -0.04 2.12 2.10 2dcxA12 VAL 10 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.67 2dcxA12 VAL 10 HG23 -0.01 -0.11 -0.16 -0.04 0.95 0.64 2dcxA12 LEU 11 H 0.00 0.09 -0.08 -0.55 8.37 7.84 2dcxA12 LEU 11 HA 0.04 0.03 0.32 -0.75 4.35 3.98 2dcxA12 LEU 11 HB2 0.02 0.17 -0.01 -0.04 1.64 1.77 2dcxA12 LEU 11 HB3 0.03 0.00 0.12 -0.04 1.64 1.75 2dcxA12 LEU 11 HG 0.01 -0.03 -0.49 -0.04 1.64 1.09 2dcxA12 LEU 11 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2dcxA12 LEU 11 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 2dcxA12 LYS 12 H 0.03 -0.10 -0.16 -0.55 8.42 7.64 2dcxA12 LYS 12 HA 0.05 -0.01 0.09 -0.75 4.32 3.69 2dcxA12 LYS 12 HB2 0.06 0.10 -0.52 -0.04 1.87 1.47 2dcxA12 LYS 12 HB3 0.05 0.08 0.07 -0.04 1.79 1.95 2dcxA12 LYS 12 HG2 0.09 0.02 -0.08 -0.04 1.46 1.45 2dcxA12 LYS 12 HG3 0.09 0.02 -0.04 -0.04 1.46 1.49 2dcxA12 LYS 12 HD2 0.12 -0.05 -0.15 -0.04 1.69 1.57 2dcxA12 LYS 12 HD3 0.12 -0.09 -0.16 -0.04 1.68 1.52 2dcxA12 LYS 12 HE2 0.24 0.04 -0.06 -0.04 2.99 3.17 2dcxA12 LYS 12 HE3 0.53 -0.04 -0.07 -0.04 2.99 3.36 2dcxA12 ALA 13 H 0.03 0.58 0.22 -0.55 8.40 8.69 2dcxA12 ALA 13 HA 0.01 0.01 0.21 -0.75 4.34 3.82 2dcxA12 ALA 13 HB3 0.01 0.07 -0.12 -0.04 1.41 1.33