============================================================================= 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 -0.916 7.753 -0.753 -99.200 -91.000 TRP6 3 1.020 -2.502 8.332 0.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dd6A1 ALA 1 HA -0.35 -0.11 0.21 -0.75 4.34 3.33 2dd6A1 ALA 1 HB3 -0.15 -0.06 -0.18 -0.04 1.41 0.98 2dd6A1 LEU 2 H -0.73 -0.32 0.26 -0.55 8.37 7.03 2dd6A1 LEU 2 HA -0.09 0.25 0.61 -0.75 4.35 4.37 2dd6A1 LEU 2 HB2 0.37 0.01 0.07 -0.04 1.64 2.05 2dd6A1 LEU 2 HB3 -0.02 0.18 0.10 -0.04 1.64 1.86 2dd6A1 LEU 2 HG -0.36 0.06 -0.09 -0.04 1.64 1.21 2dd6A1 LEU 2 HD13 -0.27 0.12 -0.32 -0.04 0.93 0.42 2dd6A1 LEU 2 HD23 -2.35 -0.04 0.02 -0.04 0.89 -1.52 2dd6A1 TRP 3 H -0.57 -0.60 0.34 -0.55 7.97 6.59 2dd6A1 TRP 3 HA 0.00 0.17 0.40 -0.75 4.62 4.44 2dd6A1 TRP 3 HB2 0.00 0.05 0.10 -0.04 3.23 3.35 2dd6A1 TRP 3 HB3 0.00 0.47 -0.06 -0.04 3.23 3.59 2dd6A1 TRP 3 HD1 0.00 0.06 -0.52 -0.04 7.22 6.72 2dd6A1 TRP 3 HE1 0.00 0.06 -0.03 -0.04 10.20 10.20 2dd6A1 TRP 3 HE3 0.00 0.19 -0.18 -0.04 7.59 7.57 2dd6A1 TRP 3 HZ2 0.00 0.04 -0.02 -0.04 7.44 7.42 2dd6A1 TRP 3 HZ3 0.00 0.07 -0.04 -0.04 7.13 7.12 2dd6A1 TRP 3 HH2 0.00 0.05 -0.03 -0.04 7.19 7.17 2dd6A1 LYS 4 H -0.97 -0.13 0.30 -0.55 8.42 7.06 2dd6A1 LYS 4 HA 0.12 0.33 0.91 -0.75 4.32 4.93 2dd6A1 LYS 4 HB2 0.17 0.11 0.14 -0.04 1.87 2.25 2dd6A1 LYS 4 HB3 0.37 0.00 0.05 -0.04 1.79 2.17 2dd6A1 LYS 4 HG2 -0.24 -0.09 -0.30 -0.04 1.46 0.78 2dd6A1 LYS 4 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.47 2dd6A1 LYS 4 HD2 -0.00 0.08 -0.01 -0.04 1.69 1.72 2dd6A1 LYS 4 HD3 0.40 0.06 0.01 -0.04 1.68 2.10 2dd6A1 LYS 4 HE2 -0.83 0.10 0.01 -0.04 2.99 2.23 2dd6A1 LYS 4 HE3 -1.21 -0.37 0.12 -0.04 2.99 1.48 2dd6A1 THR 5 H -0.30 -0.51 0.19 -0.55 8.28 7.11 2dd6A1 THR 5 HA -0.09 0.30 0.75 -0.75 4.39 4.60 2dd6A1 THR 5 HB -0.14 0.20 -0.04 -0.04 4.32 4.30 2dd6A1 THR 5 HG23 -0.39 -0.07 0.14 -0.04 1.22 0.85 2dd6A1 LEU 6 H -0.25 -0.38 0.17 -0.55 8.37 7.36 2dd6A1 LEU 6 HA -0.09 0.25 0.17 -0.75 4.35 3.93 2dd6A1 LEU 6 HB2 -0.13 0.47 -1.02 -0.04 1.64 0.92 2dd6A1 LEU 6 HB3 -0.14 -0.47 -0.16 -0.04 1.64 0.83 2dd6A1 LEU 6 HG -0.01 -0.02 -0.17 -0.04 1.64 1.40 2dd6A1 LEU 6 HD13 0.00 0.11 -0.01 -0.04 0.93 1.00 2dd6A1 LEU 6 HD23 0.06 -0.02 -0.54 -0.04 0.89 0.35 2dd6A1 LEU 7 H -0.05 -0.13 -0.95 -0.55 8.37 6.70 2dd6A1 LEU 7 HA 0.01 0.21 0.49 -0.75 4.35 4.30 2dd6A1 LEU 7 HB2 0.01 0.07 -0.16 -0.04 1.64 1.51 2dd6A1 LEU 7 HB3 0.02 0.10 -0.02 -0.04 1.64 1.70 2dd6A1 LEU 7 HG 0.07 0.25 -0.05 -0.04 1.64 1.87 2dd6A1 LEU 7 HD13 0.05 -0.04 -0.30 -0.04 0.93 0.61 2dd6A1 LEU 7 HD23 -0.02 -0.13 -0.60 -0.04 0.89 0.10 2dd6A1 LYS 8 H -0.03 0.06 -0.24 -0.55 8.42 7.65 2dd6A1 LYS 8 HA -0.01 0.14 0.50 -0.75 4.32 4.19 2dd6A1 LYS 8 HB2 -0.04 0.01 0.22 -0.04 1.87 2.02 2dd6A1 LYS 8 HB3 -0.03 0.04 0.03 -0.04 1.79 1.79 2dd6A1 LYS 8 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 2dd6A1 LYS 8 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 2dd6A1 LYS 8 HD2 -0.00 0.06 -0.09 -0.04 1.69 1.62 2dd6A1 LYS 8 HD3 -0.01 -0.12 -0.42 -0.04 1.68 1.09 2dd6A1 LYS 8 HE2 -0.00 -0.03 -0.23 -0.04 2.99 2.68 2dd6A1 LYS 8 HE3 -0.03 -0.15 -0.11 -0.04 2.99 2.66 2dd6A1 LYS 9 H -0.04 0.43 -0.15 -0.55 8.42 8.11 2dd6A1 LYS 9 HA -0.03 0.13 0.45 -0.75 4.32 4.12 2dd6A1 LYS 9 HB2 -0.06 -0.11 -0.03 -0.04 1.87 1.63 2dd6A1 LYS 9 HB3 -0.04 0.06 -0.20 -0.04 1.79 1.57 2dd6A1 LYS 9 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.30 2dd6A1 LYS 9 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.39 2dd6A1 LYS 9 HD2 -0.04 0.04 -0.13 -0.04 1.69 1.52 2dd6A1 LYS 9 HD3 -0.05 -0.12 -0.25 -0.04 1.68 1.22 2dd6A1 LYS 9 HE2 -0.07 -0.07 -0.04 -0.04 2.99 2.76 2dd6A1 LYS 9 HE3 -0.09 -0.03 -0.16 -0.04 2.99 2.67 2dd6A1 VAL 10 H -0.02 -0.07 -0.93 -0.55 8.24 6.67 2dd6A1 VAL 10 HA -0.01 -0.05 0.32 -0.75 4.13 3.64 2dd6A1 VAL 10 HB -0.00 -0.09 0.26 -0.04 2.12 2.25 2dd6A1 VAL 10 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 2dd6A1 VAL 10 HG23 0.01 -0.09 -0.00 -0.04 0.95 0.82 2dd6A1 LEU 11 H -0.01 0.22 -0.74 -0.55 8.37 7.29 2dd6A1 LEU 11 HA -0.00 -0.00 0.29 -0.75 4.35 3.88 2dd6A1 LEU 11 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 2dd6A1 LEU 11 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2dd6A1 LEU 11 HG -0.00 -0.04 0.03 -0.04 1.64 1.59 2dd6A1 LEU 11 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 2dd6A1 LEU 11 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 2dd6A1 LYS 12 H -0.01 0.45 -0.57 -0.55 8.42 7.73 2dd6A1 LYS 12 HA -0.01 0.11 0.77 -0.75 4.32 4.43 2dd6A1 LYS 12 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 2dd6A1 LYS 12 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 2dd6A1 LYS 12 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 2dd6A1 LYS 12 HG3 -0.01 -0.10 -0.24 -0.04 1.46 1.07 2dd6A1 LYS 12 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2dd6A1 LYS 12 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2dd6A1 LYS 12 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2dd6A1 LYS 12 HE3 -0.02 0.05 0.00 -0.04 2.99 2.98 2dd6A1 ALA 13 H -0.01 0.82 -0.48 -0.55 8.40 8.18 2dd6A1 ALA 13 HA -0.01 -0.07 0.15 -0.75 4.34 3.66 2dd6A1 ALA 13 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.27