============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 13 0.840 18.882 5.630 -5.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A12 CYS 1 HA 0.01 -0.02 0.06 -0.75 4.58 3.88 1tt3A12 CYS 1 HB2 0.02 -0.19 -0.22 -0.04 2.97 2.54 1tt3A12 CYS 1 HB3 0.02 0.05 -0.08 -0.04 2.97 2.92 1tt3A12 LYS 2 H 0.02 0.20 0.10 -0.55 8.42 8.19 1tt3A12 LYS 2 HA 0.01 0.18 0.84 -0.75 4.32 4.59 1tt3A12 LYS 2 HB2 0.01 0.16 0.10 -0.04 1.87 2.10 1tt3A12 LYS 2 HB3 0.01 -0.10 0.15 -0.04 1.79 1.81 1tt3A12 LYS 2 HG2 0.01 -0.04 -0.62 -0.04 1.46 0.77 1tt3A12 LYS 2 HG3 0.00 -0.09 -0.01 -0.04 1.46 1.32 1tt3A12 LYS 2 HD2 0.00 0.14 0.24 -0.04 1.69 2.03 1tt3A12 LYS 2 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1tt3A12 LYS 2 HE2 0.00 -0.09 0.09 -0.04 2.99 2.95 1tt3A12 LYS 2 HE3 0.00 -0.01 0.08 -0.04 2.99 3.02 1tt3A12 GLY 3 H 0.01 0.14 0.12 -0.55 8.43 8.16 1tt3A12 GLY 3 HA2 0.01 -0.00 0.46 -0.51 4.01 3.97 1tt3A12 GLY 3 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 1tt3A12 LYS 4 H 0.01 0.12 0.11 -0.55 8.42 8.11 1tt3A12 LYS 4 HA 0.01 -0.07 0.37 -0.75 4.32 3.88 1tt3A12 LYS 4 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1tt3A12 LYS 4 HB3 0.01 -0.00 0.08 -0.04 1.79 1.83 1tt3A12 LYS 4 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1tt3A12 LYS 4 HG3 0.01 0.15 0.02 -0.04 1.46 1.60 1tt3A12 LYS 4 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1tt3A12 LYS 4 HD3 0.01 0.12 0.07 -0.04 1.68 1.84 1tt3A12 LYS 4 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 1tt3A12 LYS 4 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1tt3A12 GLY 5 H 0.01 0.41 0.05 -0.55 8.43 8.36 1tt3A12 GLY 5 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1tt3A12 GLY 5 HA3 0.01 0.14 0.81 -0.51 4.01 4.45 1tt3A12 ALA 6 H 0.01 0.37 -0.22 -0.55 8.40 8.01 1tt3A12 ALA 6 HA 0.00 0.13 0.51 -0.75 4.34 4.23 1tt3A12 ALA 6 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1tt3A12 LYS 7 H 0.00 0.09 0.16 -0.55 8.42 8.11 1tt3A12 LYS 7 HA -0.00 0.28 0.68 -0.75 4.32 4.52 1tt3A12 LYS 7 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1tt3A12 LYS 7 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 1tt3A12 LYS 7 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1tt3A12 LYS 7 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.38 1tt3A12 LYS 7 HD2 -0.00 -0.01 0.12 -0.04 1.69 1.75 1tt3A12 LYS 7 HD3 0.00 -0.01 0.09 -0.04 1.68 1.72 1tt3A12 LYS 7 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1tt3A12 LYS 7 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1tt3A12 CYS 8 H -0.01 0.48 0.18 -0.55 8.50 8.61 1tt3A12 CYS 8 HA -0.00 0.22 0.56 -0.75 4.58 4.61 1tt3A12 CYS 8 HB2 0.01 -0.17 -0.23 -0.04 2.97 2.53 1tt3A12 CYS 8 HB3 0.01 0.16 -0.58 -0.04 2.97 2.52 1tt3A12 SER 9 H -0.04 0.00 0.09 -0.55 8.46 7.96 1tt3A12 SER 9 HA -0.06 0.31 0.95 -0.75 4.49 4.94 1tt3A12 SER 9 HB2 -0.13 -0.12 0.05 -0.04 3.95 3.71 1tt3A12 SER 9 HB3 -0.06 0.22 0.01 -0.04 3.93 4.05 1tt3A12 LYS 10 H -0.07 0.30 0.05 -0.55 8.42 8.15 1tt3A12 LYS 10 HA -0.10 0.05 0.43 -0.75 4.32 3.94 1tt3A12 LYS 10 HB2 -0.03 0.08 0.16 -0.04 1.87 2.04 1tt3A12 LYS 10 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 1tt3A12 LYS 10 HG2 -0.03 0.04 0.08 -0.04 1.46 1.50 1tt3A12 LYS 10 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.34 1tt3A12 LYS 10 HD2 -0.03 0.02 0.16 -0.04 1.69 1.79 1tt3A12 LYS 10 HD3 -0.02 0.03 0.06 -0.04 1.68 1.70 1tt3A12 LYS 10 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1tt3A12 LYS 10 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1tt3A12 LEU 11 H -0.50 0.51 0.15 -0.55 8.37 7.99 1tt3A12 LEU 11 HA -0.33 0.08 0.34 -0.75 4.35 3.68 1tt3A12 LEU 11 HB2 -0.13 0.07 -0.50 -0.04 1.64 1.04 1tt3A12 LEU 11 HB3 -0.14 -0.01 -0.18 -0.04 1.64 1.27 1tt3A12 LEU 11 HG -0.06 -0.02 0.12 -0.04 1.64 1.64 1tt3A12 LEU 11 HD13 -0.04 -0.01 0.13 -0.04 0.93 0.97 1tt3A12 LEU 11 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.80 1tt3A12 MET 12 H -0.39 -0.01 0.10 -0.55 8.47 7.62 1tt3A12 MET 12 HA -0.14 0.29 0.86 -0.75 4.52 4.78 1tt3A12 MET 12 HB2 -0.12 -0.06 0.04 -0.04 2.15 1.97 1tt3A12 MET 12 HB3 -0.07 -0.06 -0.05 -0.04 2.03 1.81 1tt3A12 MET 12 HG2 -0.02 0.08 0.09 -0.04 2.63 2.74 1tt3A12 MET 12 HG3 -0.04 0.01 -0.03 -0.04 2.56 2.45 1tt3A12 MET 12 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 1tt3A12 TYR 13 H -0.46 0.20 0.31 -0.55 8.29 7.80 1tt3A12 TYR 13 HA 0.00 -0.17 0.40 -0.75 4.56 4.04 1tt3A12 TYR 13 HB2 0.00 0.27 0.30 -0.04 3.06 3.59 1tt3A12 TYR 13 HB3 0.00 0.03 0.26 -0.04 2.98 3.22 1tt3A12 TYR 13 HD2 0.00 0.03 -0.13 -0.04 7.15 7.01 1tt3A12 TYR 13 HE2 0.00 0.04 -0.07 -0.04 6.85 6.78 1tt3A12 ASP 14 H -0.01 -0.18 -0.06 -0.55 8.40 7.61 1tt3A12 ASP 14 HA 0.04 0.23 0.37 -0.75 4.63 4.51 1tt3A12 ASP 14 HB2 -0.01 -0.20 0.08 -0.04 2.71 2.55 1tt3A12 ASP 14 HB3 0.01 0.07 0.17 -0.04 2.70 2.91 1tt3A12 CYS 15 H 0.07 0.93 -0.28 -0.55 8.50 8.67 1tt3A12 CYS 15 HA 0.03 0.24 0.92 -0.75 4.58 5.01 1tt3A12 CYS 15 HB2 0.06 0.28 -0.65 -0.04 2.97 2.61 1tt3A12 CYS 15 HB3 0.03 -0.05 -0.41 -0.04 2.97 2.50 1tt3A12 CYS 16 H 0.02 0.12 0.05 -0.55 8.50 8.14 1tt3A12 CYS 16 HA 0.02 0.05 0.28 -0.75 4.58 4.17 1tt3A12 CYS 16 HB2 0.01 -0.10 -0.22 -0.04 2.97 2.62 1tt3A12 CYS 16 HB3 0.01 0.02 -0.10 -0.04 2.97 2.86 1tt3A12 THR 17 H 0.01 0.05 -0.45 -0.55 8.28 7.35 1tt3A12 THR 17 HA 0.01 0.23 0.94 -0.75 4.39 4.82 1tt3A12 THR 17 HB 0.01 0.02 -0.03 -0.04 4.32 4.27 1tt3A12 THR 17 HG23 0.01 -0.01 0.09 -0.04 1.22 1.27 1tt3A12 GLY 18 H 0.01 0.50 -0.03 -0.55 8.43 8.37 1tt3A12 GLY 18 HA2 0.00 -0.01 0.27 -0.51 4.01 3.76 1tt3A12 GLY 18 HA3 0.01 0.10 0.81 -0.51 4.01 4.43 1tt3A12 SER 19 H 0.03 0.16 0.10 -0.55 8.46 8.21 1tt3A12 SER 19 HA 0.14 0.19 0.82 -0.75 4.49 4.89 1tt3A12 SER 19 HB2 0.04 0.01 0.00 -0.04 3.95 3.96 1tt3A12 SER 19 HB3 0.19 -0.02 0.14 -0.04 3.93 4.20 1tt3A12 CYS 20 H 0.19 0.08 0.08 -0.55 8.50 8.30 1tt3A12 CYS 20 HA 0.03 0.10 0.16 -0.75 4.58 4.12 1tt3A12 CYS 20 HB2 -0.00 -0.11 -0.25 -0.04 2.97 2.56 1tt3A12 CYS 20 HB3 0.03 0.05 -0.14 -0.04 2.97 2.87 1tt3A12 ARG 21 H 0.02 0.26 -0.19 -0.55 8.46 7.99 1tt3A12 ARG 21 HA 0.02 0.07 0.66 -0.75 4.34 4.34 1tt3A12 ARG 21 HB2 0.02 0.00 -0.20 -0.04 1.90 1.68 1tt3A12 ARG 21 HB3 0.01 0.23 0.19 -0.04 1.80 2.19 1tt3A12 ARG 21 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1tt3A12 ARG 21 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.49 1tt3A12 ARG 21 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1tt3A12 ARG 21 HD3 0.02 0.05 0.03 -0.04 3.22 3.29 1tt3A12 SER 22 H 0.01 0.15 0.02 -0.55 8.46 8.09 1tt3A12 SER 22 HA 0.00 0.03 0.32 -0.75 4.49 4.10 1tt3A12 SER 22 HB2 0.01 0.05 -0.48 -0.04 3.95 3.48 1tt3A12 SER 22 HB3 0.00 0.04 0.32 -0.04 3.93 4.26 1tt3A12 GLY 23 H 0.00 -0.04 -0.27 -0.55 8.43 7.58 1tt3A12 GLY 23 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 1tt3A12 GLY 23 HA3 -0.00 0.24 0.70 -0.51 4.01 4.43 1tt3A12 LYS 24 H 0.00 0.34 -0.74 -0.55 8.42 7.47 1tt3A12 LYS 24 HA 0.00 0.29 0.93 -0.75 4.32 4.79 1tt3A12 LYS 24 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 1tt3A12 LYS 24 HB3 0.01 0.02 -0.11 -0.04 1.79 1.67 1tt3A12 LYS 24 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1tt3A12 LYS 24 HG3 0.00 0.22 -0.11 -0.04 1.46 1.53 1tt3A12 LYS 24 HD2 0.00 -0.05 -0.13 -0.04 1.69 1.47 1tt3A12 LYS 24 HD3 0.00 -0.15 -0.72 -0.04 1.68 0.77 1tt3A12 LYS 24 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1tt3A12 LYS 24 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.88 1tt3A12 CYS 25 H 0.01 0.92 -0.26 -0.55 8.50 8.61 1tt3A12 CYS 25 HA 0.02 0.04 -0.07 -0.75 4.58 3.82 1tt3A12 CYS 25 HB2 0.01 -0.06 -0.06 -0.04 2.97 2.82 1tt3A12 CYS 25 HB3 0.02 -0.04 -0.24 -0.04 2.97 2.66