============================================================================= 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 -1.103 7.865 -0.994 -99.200 -91.000 TRP6 3 1.020 -2.725 8.395 0.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dd6A11 ALA 1 HA -0.32 -0.15 0.20 -0.75 4.34 3.31 2dd6A11 ALA 1 HB3 -0.13 -0.03 -0.24 -0.04 1.41 0.97 2dd6A11 LEU 2 H -0.67 -0.33 0.25 -0.55 8.37 7.07 2dd6A11 LEU 2 HA -0.08 0.26 0.61 -0.75 4.35 4.38 2dd6A11 LEU 2 HB2 0.39 0.01 0.05 -0.04 1.64 2.05 2dd6A11 LEU 2 HB3 -0.00 0.16 0.11 -0.04 1.64 1.87 2dd6A11 LEU 2 HG -0.41 0.06 -0.09 -0.04 1.64 1.15 2dd6A11 LEU 2 HD13 -0.24 0.11 -0.31 -0.04 0.93 0.45 2dd6A11 LEU 2 HD23 -2.04 -0.04 0.02 -0.04 0.89 -1.21 2dd6A11 TRP 3 H -0.54 -0.58 0.33 -0.55 7.97 6.64 2dd6A11 TRP 3 HA 0.00 0.16 0.41 -0.75 4.62 4.43 2dd6A11 TRP 3 HB2 0.00 0.05 0.11 -0.04 3.23 3.36 2dd6A11 TRP 3 HB3 0.00 0.48 -0.02 -0.04 3.23 3.65 2dd6A11 TRP 3 HD1 0.00 0.06 -0.46 -0.04 7.22 6.77 2dd6A11 TRP 3 HE1 0.00 0.06 -0.03 -0.04 10.20 10.18 2dd6A11 TRP 3 HE3 0.00 0.20 -0.18 -0.04 7.59 7.57 2dd6A11 TRP 3 HZ2 0.00 0.04 -0.02 -0.04 7.44 7.41 2dd6A11 TRP 3 HZ3 0.00 0.07 -0.04 -0.04 7.13 7.12 2dd6A11 TRP 3 HH2 0.00 0.05 -0.03 -0.04 7.19 7.16 2dd6A11 LYS 4 H -0.92 -0.12 0.28 -0.55 8.42 7.11 2dd6A11 LYS 4 HA 0.09 0.31 0.87 -0.75 4.32 4.84 2dd6A11 LYS 4 HB2 0.15 0.11 0.13 -0.04 1.87 2.23 2dd6A11 LYS 4 HB3 0.16 -0.01 0.05 -0.04 1.79 1.95 2dd6A11 LYS 4 HG2 -0.26 -0.09 -0.36 -0.04 1.46 0.71 2dd6A11 LYS 4 HG3 -0.03 0.08 0.00 -0.04 1.46 1.47 2dd6A11 LYS 4 HD2 -0.03 0.07 -0.01 -0.04 1.69 1.67 2dd6A11 LYS 4 HD3 0.25 0.05 0.01 -0.04 1.68 1.94 2dd6A11 LYS 4 HE2 -1.59 -0.12 0.05 -0.04 2.99 1.28 2dd6A11 LYS 4 HE3 -0.57 -0.04 0.01 -0.04 2.99 2.34 2dd6A11 THR 5 H -0.27 -0.49 0.14 -0.55 8.28 7.11 2dd6A11 THR 5 HA -0.09 0.26 0.63 -0.75 4.39 4.45 2dd6A11 THR 5 HB -0.14 0.22 -0.07 -0.04 4.32 4.29 2dd6A11 THR 5 HG23 -0.38 -0.08 0.09 -0.04 1.22 0.81 2dd6A11 LEU 6 H -0.24 -0.40 0.16 -0.55 8.37 7.34 2dd6A11 LEU 6 HA -0.08 0.27 0.14 -0.75 4.35 3.92 2dd6A11 LEU 6 HB2 -0.12 0.50 -1.22 -0.04 1.64 0.76 2dd6A11 LEU 6 HB3 -0.13 -0.48 -0.18 -0.04 1.64 0.81 2dd6A11 LEU 6 HG -0.01 0.02 -0.37 -0.04 1.64 1.24 2dd6A11 LEU 6 HD13 0.01 0.12 -0.02 -0.04 0.93 1.00 2dd6A11 LEU 6 HD23 0.06 -0.02 -0.53 -0.04 0.89 0.35 2dd6A11 LEU 7 H -0.04 -0.12 -0.64 -0.55 8.37 7.02 2dd6A11 LEU 7 HA 0.01 0.17 0.35 -0.75 4.35 4.12 2dd6A11 LEU 7 HB2 0.01 0.05 -0.14 -0.04 1.64 1.52 2dd6A11 LEU 7 HB3 0.02 0.09 -0.01 -0.04 1.64 1.70 2dd6A11 LEU 7 HG 0.07 0.20 -0.03 -0.04 1.64 1.84 2dd6A11 LEU 7 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.72 2dd6A11 LEU 7 HD23 -0.01 -0.15 -0.51 -0.04 0.89 0.18 2dd6A11 LYS 8 H -0.03 0.05 -0.38 -0.55 8.42 7.51 2dd6A11 LYS 8 HA -0.01 0.11 0.48 -0.75 4.32 4.15 2dd6A11 LYS 8 HB2 -0.04 0.05 0.19 -0.04 1.87 2.02 2dd6A11 LYS 8 HB3 -0.03 0.03 0.03 -0.04 1.79 1.79 2dd6A11 LYS 8 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 2dd6A11 LYS 8 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 2dd6A11 LYS 8 HD2 -0.00 0.06 -0.07 -0.04 1.69 1.63 2dd6A11 LYS 8 HD3 -0.01 -0.13 -0.29 -0.04 1.68 1.21 2dd6A11 LYS 8 HE2 -0.01 -0.11 -0.25 -0.04 2.99 2.57 2dd6A11 LYS 8 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.82 2dd6A11 LYS 9 H -0.04 0.26 -0.41 -0.55 8.42 7.68 2dd6A11 LYS 9 HA -0.03 0.10 0.53 -0.75 4.32 4.18 2dd6A11 LYS 9 HB2 -0.06 -0.11 0.02 -0.04 1.87 1.68 2dd6A11 LYS 9 HB3 -0.04 0.02 0.09 -0.04 1.79 1.82 2dd6A11 LYS 9 HG2 -0.06 0.03 -0.06 -0.04 1.46 1.34 2dd6A11 LYS 9 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.40 2dd6A11 LYS 9 HD2 -0.04 0.03 -0.15 -0.04 1.69 1.49 2dd6A11 LYS 9 HD3 -0.05 -0.08 -0.23 -0.04 1.68 1.28 2dd6A11 LYS 9 HE2 -0.07 -0.06 -0.04 -0.04 2.99 2.77 2dd6A11 LYS 9 HE3 -0.08 -0.03 -0.16 -0.04 2.99 2.68 2dd6A11 VAL 10 H -0.01 0.20 -1.04 -0.55 8.24 6.84 2dd6A11 VAL 10 HA -0.01 0.11 0.75 -0.75 4.13 4.23 2dd6A11 VAL 10 HB -0.00 0.09 0.32 -0.04 2.12 2.48 2dd6A11 VAL 10 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2dd6A11 VAL 10 HG23 0.01 -0.08 -0.18 -0.04 0.95 0.66 2dd6A11 LEU 11 H -0.01 0.23 -0.08 -0.55 8.37 7.97 2dd6A11 LEU 11 HA -0.00 0.06 0.34 -0.75 4.35 4.00 2dd6A11 LEU 11 HB2 -0.01 0.00 0.07 -0.04 1.64 1.67 2dd6A11 LEU 11 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 2dd6A11 LEU 11 HG -0.00 -0.01 0.06 -0.04 1.64 1.64 2dd6A11 LEU 11 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2dd6A11 LEU 11 HD23 -0.01 0.06 0.14 -0.04 0.89 1.04 2dd6A11 LYS 12 H -0.01 -0.03 -0.61 -0.55 8.42 7.22 2dd6A11 LYS 12 HA -0.01 0.15 0.61 -0.75 4.32 4.32 2dd6A11 LYS 12 HB2 -0.01 0.02 0.01 -0.04 1.87 1.86 2dd6A11 LYS 12 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.67 2dd6A11 LYS 12 HG2 -0.01 0.19 -0.23 -0.04 1.46 1.37 2dd6A11 LYS 12 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2dd6A11 LYS 12 HD2 -0.01 -0.11 -0.04 -0.04 1.69 1.49 2dd6A11 LYS 12 HD3 -0.02 0.05 0.15 -0.04 1.68 1.83 2dd6A11 LYS 12 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2dd6A11 LYS 12 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dd6A11 ALA 13 H -0.01 -0.27 -0.77 -0.55 8.40 6.81 2dd6A11 ALA 13 HA -0.01 0.00 0.33 -0.75 4.34 3.91 2dd6A11 ALA 13 HB3 0.00 -0.01 -0.16 -0.04 1.41 1.20