============================================================================= 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 -1.040 7.888 -1.023 -99.200 -91.000 TRP6 3 1.020 -2.606 8.438 0.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dd6A15 ALA 1 HA -0.24 -0.31 0.09 -0.75 4.34 3.13 2dd6A15 ALA 1 HB3 -0.11 0.05 0.02 -0.04 1.41 1.33 2dd6A15 LEU 2 H -0.65 -0.33 0.26 -0.55 8.37 7.11 2dd6A15 LEU 2 HA -0.08 0.24 0.61 -0.75 4.35 4.36 2dd6A15 LEU 2 HB2 0.36 0.01 0.07 -0.04 1.64 2.04 2dd6A15 LEU 2 HB3 -0.02 0.15 0.10 -0.04 1.64 1.84 2dd6A15 LEU 2 HG -0.50 0.05 -0.08 -0.04 1.64 1.07 2dd6A15 LEU 2 HD13 -0.25 0.18 -0.32 -0.04 0.93 0.50 2dd6A15 LEU 2 HD23 -2.06 -0.01 0.02 -0.04 0.89 -1.20 2dd6A15 TRP 3 H -0.50 -0.60 0.33 -0.55 7.97 6.65 2dd6A15 TRP 3 HA 0.00 0.15 0.39 -0.75 4.62 4.40 2dd6A15 TRP 3 HB2 0.00 0.05 0.12 -0.04 3.23 3.36 2dd6A15 TRP 3 HB3 0.00 0.50 0.07 -0.04 3.23 3.76 2dd6A15 TRP 3 HD1 0.00 0.05 -0.47 -0.04 7.22 6.76 2dd6A15 TRP 3 HE1 0.00 0.06 -0.04 -0.04 10.20 10.18 2dd6A15 TRP 3 HE3 0.00 0.21 -0.17 -0.04 7.59 7.60 2dd6A15 TRP 3 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.41 2dd6A15 TRP 3 HZ3 0.00 0.06 -0.04 -0.04 7.13 7.11 2dd6A15 TRP 3 HH2 0.00 0.04 -0.03 -0.04 7.19 7.16 2dd6A15 LYS 4 H -0.94 -0.10 0.28 -0.55 8.42 7.11 2dd6A15 LYS 4 HA 0.08 0.31 0.87 -0.75 4.32 4.83 2dd6A15 LYS 4 HB2 0.15 0.10 0.13 -0.04 1.87 2.21 2dd6A15 LYS 4 HB3 0.10 -0.01 0.05 -0.04 1.79 1.88 2dd6A15 LYS 4 HG2 -0.25 -0.06 -0.39 -0.04 1.46 0.73 2dd6A15 LYS 4 HG3 -0.03 0.07 0.02 -0.04 1.46 1.48 2dd6A15 LYS 4 HD2 -0.05 0.07 -0.01 -0.04 1.69 1.65 2dd6A15 LYS 4 HD3 0.23 0.04 0.01 -0.04 1.68 1.91 2dd6A15 LYS 4 HE2 -0.83 0.06 0.00 -0.04 2.99 2.18 2dd6A15 LYS 4 HE3 -1.08 -0.33 0.07 -0.04 2.99 1.60 2dd6A15 THR 5 H -0.27 -0.50 0.15 -0.55 8.28 7.11 2dd6A15 THR 5 HA -0.09 0.25 0.64 -0.75 4.39 4.44 2dd6A15 THR 5 HB -0.15 0.21 -0.02 -0.04 4.32 4.32 2dd6A15 THR 5 HG23 -0.39 -0.09 0.08 -0.04 1.22 0.78 2dd6A15 LEU 6 H -0.24 -0.40 0.17 -0.55 8.37 7.35 2dd6A15 LEU 6 HA -0.08 0.26 0.14 -0.75 4.35 3.92 2dd6A15 LEU 6 HB2 -0.11 0.54 -1.20 -0.04 1.64 0.83 2dd6A15 LEU 6 HB3 -0.12 -0.48 -0.19 -0.04 1.64 0.81 2dd6A15 LEU 6 HG -0.01 0.01 -0.40 -0.04 1.64 1.21 2dd6A15 LEU 6 HD13 0.02 0.08 -0.03 -0.04 0.93 0.95 2dd6A15 LEU 6 HD23 0.07 -0.02 -0.52 -0.04 0.89 0.37 2dd6A15 LEU 7 H -0.04 -0.12 -0.67 -0.55 8.37 6.99 2dd6A15 LEU 7 HA 0.01 0.17 0.37 -0.75 4.35 4.15 2dd6A15 LEU 7 HB2 0.01 0.06 -0.14 -0.04 1.64 1.53 2dd6A15 LEU 7 HB3 0.02 0.09 -0.01 -0.04 1.64 1.71 2dd6A15 LEU 7 HG 0.06 0.20 -0.03 -0.04 1.64 1.84 2dd6A15 LEU 7 HD13 0.06 -0.04 -0.20 -0.04 0.93 0.71 2dd6A15 LEU 7 HD23 -0.02 -0.14 -0.51 -0.04 0.89 0.19 2dd6A15 LYS 8 H -0.03 0.06 -0.35 -0.55 8.42 7.55 2dd6A15 LYS 8 HA -0.01 0.11 0.49 -0.75 4.32 4.15 2dd6A15 LYS 8 HB2 -0.04 0.06 0.20 -0.04 1.87 2.05 2dd6A15 LYS 8 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 2dd6A15 LYS 8 HG2 -0.02 0.04 0.04 -0.04 1.46 1.47 2dd6A15 LYS 8 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 2dd6A15 LYS 8 HD2 -0.00 0.06 -0.07 -0.04 1.69 1.63 2dd6A15 LYS 8 HD3 -0.01 -0.12 -0.29 -0.04 1.68 1.22 2dd6A15 LYS 8 HE2 -0.01 -0.05 -0.24 -0.04 2.99 2.65 2dd6A15 LYS 8 HE3 -0.04 -0.10 -0.09 -0.04 2.99 2.72 2dd6A15 LYS 9 H -0.04 0.28 -0.35 -0.55 8.42 7.75 2dd6A15 LYS 9 HA -0.03 0.11 0.52 -0.75 4.32 4.17 2dd6A15 LYS 9 HB2 -0.06 -0.13 0.03 -0.04 1.87 1.66 2dd6A15 LYS 9 HB3 -0.04 0.04 0.08 -0.04 1.79 1.82 2dd6A15 LYS 9 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.33 2dd6A15 LYS 9 HG3 -0.04 0.04 0.00 -0.04 1.46 1.42 2dd6A15 LYS 9 HD2 -0.04 0.03 -0.14 -0.04 1.69 1.51 2dd6A15 LYS 9 HD3 -0.05 -0.04 -0.19 -0.04 1.68 1.35 2dd6A15 LYS 9 HE2 -0.07 -0.06 -0.05 -0.04 2.99 2.77 2dd6A15 LYS 9 HE3 -0.09 -0.04 -0.14 -0.04 2.99 2.68 2dd6A15 VAL 10 H -0.01 0.16 -1.07 -0.55 8.24 6.77 2dd6A15 VAL 10 HA -0.00 0.08 0.68 -0.75 4.13 4.13 2dd6A15 VAL 10 HB -0.00 0.12 0.31 -0.04 2.12 2.51 2dd6A15 VAL 10 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2dd6A15 VAL 10 HG23 0.01 -0.08 -0.15 -0.04 0.95 0.68 2dd6A15 LEU 11 H -0.01 0.23 -0.11 -0.55 8.37 7.93 2dd6A15 LEU 11 HA -0.00 0.04 0.32 -0.75 4.35 3.96 2dd6A15 LEU 11 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 2dd6A15 LEU 11 HB3 -0.00 -0.01 0.10 -0.04 1.64 1.68 2dd6A15 LEU 11 HG -0.01 -0.12 0.07 -0.04 1.64 1.54 2dd6A15 LEU 11 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 2dd6A15 LEU 11 HD23 -0.01 -0.03 0.15 -0.04 0.89 0.96 2dd6A15 LYS 12 H -0.01 -0.03 -0.65 -0.55 8.42 7.18 2dd6A15 LYS 12 HA -0.01 0.09 0.59 -0.75 4.32 4.24 2dd6A15 LYS 12 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 2dd6A15 LYS 12 HB3 -0.01 -0.08 -0.03 -0.04 1.79 1.63 2dd6A15 LYS 12 HG2 -0.02 -0.21 -0.11 -0.04 1.46 1.09 2dd6A15 LYS 12 HG3 -0.01 0.31 -0.24 -0.04 1.46 1.48 2dd6A15 LYS 12 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 2dd6A15 LYS 12 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 2dd6A15 LYS 12 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dd6A15 LYS 12 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2dd6A15 ALA 13 H -0.01 -0.27 -0.66 -0.55 8.40 6.92 2dd6A15 ALA 13 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 2dd6A15 ALA 13 HB3 0.00 0.01 -0.12 -0.04 1.41 1.26