============================================================================= 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 -0.892 7.835 -1.238 -99.200 -91.000 TRP6 3 1.020 -2.319 8.450 0.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dd6A13 ALA 1 HA -0.24 -0.33 0.14 -0.75 4.34 3.16 2dd6A13 ALA 1 HB3 -0.11 0.05 0.04 -0.04 1.41 1.36 2dd6A13 LEU 2 H -0.66 -0.32 0.27 -0.55 8.37 7.11 2dd6A13 LEU 2 HA -0.05 0.24 0.59 -0.75 4.35 4.37 2dd6A13 LEU 2 HB2 0.43 0.01 0.13 -0.04 1.64 2.18 2dd6A13 LEU 2 HB3 0.01 0.17 0.10 -0.04 1.64 1.87 2dd6A13 LEU 2 HG -0.24 0.05 -0.08 -0.04 1.64 1.32 2dd6A13 LEU 2 HD13 -0.25 0.19 -0.35 -0.04 0.93 0.49 2dd6A13 LEU 2 HD23 -2.28 -0.00 0.00 -0.04 0.89 -1.43 2dd6A13 TRP 3 H -0.44 -0.59 0.31 -0.55 7.97 6.70 2dd6A13 TRP 3 HA 0.00 0.13 0.35 -0.75 4.62 4.34 2dd6A13 TRP 3 HB2 0.00 0.04 0.13 -0.04 3.23 3.36 2dd6A13 TRP 3 HB3 0.00 0.57 0.29 -0.04 3.23 4.05 2dd6A13 TRP 3 HD1 0.00 0.03 -0.55 -0.04 7.22 6.66 2dd6A13 TRP 3 HE1 0.00 0.05 -0.05 -0.04 10.20 10.16 2dd6A13 TRP 3 HE3 0.00 0.26 -0.15 -0.04 7.59 7.66 2dd6A13 TRP 3 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.41 2dd6A13 TRP 3 HZ3 0.00 0.06 -0.04 -0.04 7.13 7.11 2dd6A13 TRP 3 HH2 0.00 0.04 -0.03 -0.04 7.19 7.16 2dd6A13 LYS 4 H -1.26 -0.06 0.25 -0.55 8.42 6.81 2dd6A13 LYS 4 HA 0.06 0.29 0.79 -0.75 4.32 4.70 2dd6A13 LYS 4 HB2 -0.07 0.09 0.13 -0.04 1.87 1.98 2dd6A13 LYS 4 HB3 0.23 0.09 0.05 -0.04 1.79 2.12 2dd6A13 LYS 4 HG2 -1.82 0.07 0.04 -0.04 1.46 -0.28 2dd6A13 LYS 4 HG3 -0.97 -0.37 0.13 -0.04 1.46 0.21 2dd6A13 LYS 4 HD2 -0.23 0.03 -0.07 -0.04 1.69 1.38 2dd6A13 LYS 4 HD3 -0.10 0.06 -0.00 -0.04 1.68 1.59 2dd6A13 LYS 4 HE2 -0.86 -0.03 -0.01 -0.04 2.99 2.06 2dd6A13 LYS 4 HE3 -0.42 0.09 -0.01 -0.04 2.99 2.60 2dd6A13 THR 5 H -0.31 -0.49 0.08 -0.55 8.28 7.01 2dd6A13 THR 5 HA -0.10 0.24 0.61 -0.75 4.39 4.39 2dd6A13 THR 5 HB -0.14 0.20 0.04 -0.04 4.32 4.38 2dd6A13 THR 5 HG23 -0.38 -0.06 -0.03 -0.04 1.22 0.71 2dd6A13 LEU 6 H -0.25 -0.34 0.17 -0.55 8.37 7.40 2dd6A13 LEU 6 HA -0.08 0.28 0.12 -0.75 4.35 3.91 2dd6A13 LEU 6 HB2 -0.10 0.56 -1.03 -0.04 1.64 1.03 2dd6A13 LEU 6 HB3 -0.12 -0.55 -0.13 -0.04 1.64 0.81 2dd6A13 LEU 6 HG -0.00 0.03 -0.52 -0.04 1.64 1.10 2dd6A13 LEU 6 HD13 0.02 0.06 -0.06 -0.04 0.93 0.91 2dd6A13 LEU 6 HD23 0.08 -0.02 -0.51 -0.04 0.89 0.39 2dd6A13 LEU 7 H -0.05 -0.16 -0.88 -0.55 8.37 6.73 2dd6A13 LEU 7 HA 0.01 0.14 0.34 -0.75 4.35 4.08 2dd6A13 LEU 7 HB2 0.00 0.06 -0.12 -0.04 1.64 1.53 2dd6A13 LEU 7 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 2dd6A13 LEU 7 HG 0.06 0.20 -0.03 -0.04 1.64 1.83 2dd6A13 LEU 7 HD13 0.06 -0.04 -0.18 -0.04 0.93 0.72 2dd6A13 LEU 7 HD23 -0.03 -0.13 -0.51 -0.04 0.89 0.17 2dd6A13 LYS 8 H -0.04 0.18 -0.18 -0.55 8.42 7.83 2dd6A13 LYS 8 HA -0.02 0.09 0.52 -0.75 4.32 4.17 2dd6A13 LYS 8 HB2 -0.05 0.04 0.24 -0.04 1.87 2.06 2dd6A13 LYS 8 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 2dd6A13 LYS 8 HG2 -0.02 0.03 0.04 -0.04 1.46 1.47 2dd6A13 LYS 8 HG3 -0.02 0.02 0.05 -0.04 1.46 1.48 2dd6A13 LYS 8 HD2 -0.01 0.05 -0.07 -0.04 1.69 1.63 2dd6A13 LYS 8 HD3 -0.01 -0.13 -0.32 -0.04 1.68 1.18 2dd6A13 LYS 8 HE2 -0.01 -0.08 -0.19 -0.04 2.99 2.67 2dd6A13 LYS 8 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.86 2dd6A13 LYS 9 H -0.04 0.44 -0.37 -0.55 8.42 7.90 2dd6A13 LYS 9 HA -0.03 0.11 0.56 -0.75 4.32 4.21 2dd6A13 LYS 9 HB2 -0.06 -0.17 -0.12 -0.04 1.87 1.47 2dd6A13 LYS 9 HB3 -0.04 0.09 0.09 -0.04 1.79 1.88 2dd6A13 LYS 9 HG2 -0.06 0.01 -0.06 -0.04 1.46 1.32 2dd6A13 LYS 9 HG3 -0.04 0.05 -0.01 -0.04 1.46 1.42 2dd6A13 LYS 9 HD2 -0.04 0.05 -0.17 -0.04 1.69 1.49 2dd6A13 LYS 9 HD3 -0.05 -0.10 -0.33 -0.04 1.68 1.15 2dd6A13 LYS 9 HE2 -0.07 -0.06 -0.09 -0.04 2.99 2.73 2dd6A13 LYS 9 HE3 -0.09 -0.03 -0.14 -0.04 2.99 2.69 2dd6A13 VAL 10 H -0.02 0.14 -1.01 -0.55 8.24 6.81 2dd6A13 VAL 10 HA -0.01 0.13 0.80 -0.75 4.13 4.31 2dd6A13 VAL 10 HB -0.00 0.06 0.39 -0.04 2.12 2.53 2dd6A13 VAL 10 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.77 2dd6A13 VAL 10 HG23 0.01 -0.10 -0.30 -0.04 0.95 0.51 2dd6A13 LEU 11 H -0.01 0.27 -0.03 -0.55 8.37 8.06 2dd6A13 LEU 11 HA -0.00 0.03 0.30 -0.75 4.35 3.92 2dd6A13 LEU 11 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 2dd6A13 LEU 11 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.66 2dd6A13 LEU 11 HG -0.00 -0.02 0.14 -0.04 1.64 1.71 2dd6A13 LEU 11 HD13 -0.01 0.01 0.17 -0.04 0.93 1.06 2dd6A13 LEU 11 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 2dd6A13 LYS 12 H -0.01 -0.07 -0.99 -0.55 8.42 6.80 2dd6A13 LYS 12 HA -0.00 0.12 0.70 -0.75 4.32 4.38 2dd6A13 LYS 12 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 2dd6A13 LYS 12 HB3 -0.01 -0.06 -0.08 -0.04 1.79 1.59 2dd6A13 LYS 12 HG2 -0.01 -0.18 -0.28 -0.04 1.46 0.95 2dd6A13 LYS 12 HG3 -0.01 0.23 -0.29 -0.04 1.46 1.35 2dd6A13 LYS 12 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 2dd6A13 LYS 12 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 2dd6A13 LYS 12 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2dd6A13 LYS 12 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 2dd6A13 ALA 13 H -0.01 -0.29 -0.52 -0.55 8.40 7.04 2dd6A13 ALA 13 HA -0.00 -0.01 0.35 -0.75 4.34 3.93 2dd6A13 ALA 13 HB3 0.00 0.05 -0.09 -0.04 1.41 1.32