============================================================================= 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 -0.947 7.934 -1.220 -99.200 -91.000 TRP6 3 1.020 -2.425 8.503 0.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dd6A12 ALA 1 HA -0.24 -0.31 0.11 -0.75 4.34 3.14 2dd6A12 ALA 1 HB3 -0.11 0.05 0.01 -0.04 1.41 1.32 2dd6A12 LEU 2 H -0.63 -0.31 0.25 -0.55 8.37 7.14 2dd6A12 LEU 2 HA -0.05 0.23 0.59 -0.75 4.35 4.37 2dd6A12 LEU 2 HB2 0.44 0.02 0.10 -0.04 1.64 2.15 2dd6A12 LEU 2 HB3 0.02 0.16 0.10 -0.04 1.64 1.88 2dd6A12 LEU 2 HG -0.26 0.05 -0.09 -0.04 1.64 1.30 2dd6A12 LEU 2 HD13 -0.21 0.18 -0.32 -0.04 0.93 0.54 2dd6A12 LEU 2 HD23 -1.97 -0.01 -0.00 -0.04 0.89 -1.13 2dd6A12 TRP 3 H -0.45 -0.59 0.32 -0.55 7.97 6.71 2dd6A12 TRP 3 HA 0.00 0.13 0.36 -0.75 4.62 4.36 2dd6A12 TRP 3 HB2 0.00 0.04 0.14 -0.04 3.23 3.37 2dd6A12 TRP 3 HB3 0.00 0.54 0.24 -0.04 3.23 3.96 2dd6A12 TRP 3 HD1 0.00 0.03 -0.49 -0.04 7.22 6.72 2dd6A12 TRP 3 HE1 0.00 0.05 -0.05 -0.04 10.20 10.16 2dd6A12 TRP 3 HE3 0.00 0.25 -0.16 -0.04 7.59 7.63 2dd6A12 TRP 3 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.40 2dd6A12 TRP 3 HZ3 0.00 0.06 -0.04 -0.04 7.13 7.11 2dd6A12 TRP 3 HH2 0.00 0.04 -0.03 -0.04 7.19 7.16 2dd6A12 LYS 4 H -1.11 -0.07 0.25 -0.55 8.42 6.93 2dd6A12 LYS 4 HA 0.03 0.29 0.81 -0.75 4.32 4.70 2dd6A12 LYS 4 HB2 -0.07 0.09 0.16 -0.04 1.87 2.01 2dd6A12 LYS 4 HB3 0.19 0.09 0.05 -0.04 1.79 2.08 2dd6A12 LYS 4 HG2 -1.32 0.08 0.02 -0.04 1.46 0.21 2dd6A12 LYS 4 HG3 -1.03 -0.36 0.11 -0.04 1.46 0.14 2dd6A12 LYS 4 HD2 -0.22 0.03 -0.06 -0.04 1.69 1.39 2dd6A12 LYS 4 HD3 -0.09 0.06 -0.00 -0.04 1.68 1.61 2dd6A12 LYS 4 HE2 -0.82 -0.02 -0.01 -0.04 2.99 2.10 2dd6A12 LYS 4 HE3 -0.42 0.05 -0.03 -0.04 2.99 2.54 2dd6A12 THR 5 H -0.27 -0.44 0.06 -0.55 8.28 7.09 2dd6A12 THR 5 HA -0.10 0.22 0.54 -0.75 4.39 4.30 2dd6A12 THR 5 HB -0.15 0.24 0.05 -0.04 4.32 4.43 2dd6A12 THR 5 HG23 -0.38 -0.08 -0.05 -0.04 1.22 0.66 2dd6A12 LEU 6 H -0.23 -0.37 0.16 -0.55 8.37 7.38 2dd6A12 LEU 6 HA -0.07 0.25 0.15 -0.75 4.35 3.92 2dd6A12 LEU 6 HB2 -0.10 0.52 -1.21 -0.04 1.64 0.80 2dd6A12 LEU 6 HB3 -0.09 -0.44 -0.18 -0.04 1.64 0.88 2dd6A12 LEU 6 HG -0.01 0.04 -0.22 -0.04 1.64 1.42 2dd6A12 LEU 6 HD13 0.04 0.12 -0.02 -0.04 0.93 1.02 2dd6A12 LEU 6 HD23 0.05 0.01 -0.60 -0.04 0.89 0.30 2dd6A12 LEU 7 H -0.04 -0.13 -0.67 -0.55 8.37 6.97 2dd6A12 LEU 7 HA 0.01 0.18 0.40 -0.75 4.35 4.18 2dd6A12 LEU 7 HB2 0.01 0.06 -0.11 -0.04 1.64 1.55 2dd6A12 LEU 7 HB3 0.02 0.10 0.00 -0.04 1.64 1.72 2dd6A12 LEU 7 HG 0.06 0.19 -0.01 -0.04 1.64 1.85 2dd6A12 LEU 7 HD13 0.07 -0.03 -0.17 -0.04 0.93 0.75 2dd6A12 LEU 7 HD23 -0.02 -0.14 -0.42 -0.04 0.89 0.26 2dd6A12 LYS 8 H -0.03 0.06 -0.28 -0.55 8.42 7.62 2dd6A12 LYS 8 HA -0.01 0.12 0.50 -0.75 4.32 4.17 2dd6A12 LYS 8 HB2 -0.04 0.03 0.21 -0.04 1.87 2.03 2dd6A12 LYS 8 HB3 -0.03 0.04 0.05 -0.04 1.79 1.80 2dd6A12 LYS 8 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 2dd6A12 LYS 8 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2dd6A12 LYS 8 HD2 -0.01 0.06 -0.07 -0.04 1.69 1.63 2dd6A12 LYS 8 HD3 -0.01 -0.13 -0.29 -0.04 1.68 1.20 2dd6A12 LYS 8 HE2 -0.01 -0.11 -0.19 -0.04 2.99 2.64 2dd6A12 LYS 8 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.84 2dd6A12 LYS 9 H -0.04 0.39 -0.27 -0.55 8.42 7.94 2dd6A12 LYS 9 HA -0.03 0.10 0.48 -0.75 4.32 4.12 2dd6A12 LYS 9 HB2 -0.06 -0.11 0.01 -0.04 1.87 1.67 2dd6A12 LYS 9 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 2dd6A12 LYS 9 HG2 -0.05 0.02 -0.05 -0.04 1.46 1.33 2dd6A12 LYS 9 HG3 -0.03 0.03 0.01 -0.04 1.46 1.42 2dd6A12 LYS 9 HD2 -0.04 0.04 -0.13 -0.04 1.69 1.52 2dd6A12 LYS 9 HD3 -0.05 -0.07 -0.19 -0.04 1.68 1.33 2dd6A12 LYS 9 HE2 -0.07 -0.06 -0.05 -0.04 2.99 2.77 2dd6A12 LYS 9 HE3 -0.08 -0.02 -0.13 -0.04 2.99 2.72 2dd6A12 VAL 10 H -0.01 0.14 -1.16 -0.55 8.24 6.65 2dd6A12 VAL 10 HA -0.00 0.07 0.66 -0.75 4.13 4.10 2dd6A12 VAL 10 HB -0.00 0.04 0.34 -0.04 2.12 2.46 2dd6A12 VAL 10 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.77 2dd6A12 VAL 10 HG23 0.01 -0.06 -0.10 -0.04 0.95 0.76 2dd6A12 LEU 11 H -0.01 0.25 -0.18 -0.55 8.37 7.88 2dd6A12 LEU 11 HA -0.00 0.04 0.32 -0.75 4.35 3.96 2dd6A12 LEU 11 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 2dd6A12 LEU 11 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 2dd6A12 LEU 11 HG -0.00 -0.02 0.06 -0.04 1.64 1.64 2dd6A12 LEU 11 HD13 -0.00 0.02 0.06 -0.04 0.93 0.96 2dd6A12 LEU 11 HD23 -0.01 -0.00 0.08 -0.04 0.89 0.93 2dd6A12 LYS 12 H -0.01 -0.02 -0.69 -0.55 8.42 7.15 2dd6A12 LYS 12 HA -0.00 0.14 0.66 -0.75 4.32 4.36 2dd6A12 LYS 12 HB2 -0.01 0.02 0.00 -0.04 1.87 1.84 2dd6A12 LYS 12 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 2dd6A12 LYS 12 HG2 -0.01 0.25 -0.10 -0.04 1.46 1.55 2dd6A12 LYS 12 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2dd6A12 LYS 12 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2dd6A12 LYS 12 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2dd6A12 LYS 12 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2dd6A12 LYS 12 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2dd6A12 ALA 13 H -0.01 -0.20 -0.53 -0.55 8.40 7.12 2dd6A12 ALA 13 HA -0.00 -0.01 0.30 -0.75 4.34 3.87 2dd6A12 ALA 13 HB3 0.00 -0.01 -0.19 -0.04 1.41 1.17