============================================================================= 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 18.683 5.962 -5.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A8 CYS 1 HA 0.01 -0.05 0.05 -0.75 4.58 3.84 1tt3A8 CYS 1 HB2 0.02 -0.20 -0.18 -0.04 2.97 2.57 1tt3A8 CYS 1 HB3 0.02 0.06 -0.07 -0.04 2.97 2.94 1tt3A8 LYS 2 H 0.02 0.11 -0.04 -0.55 8.42 7.95 1tt3A8 LYS 2 HA 0.01 0.15 0.89 -0.75 4.32 4.61 1tt3A8 LYS 2 HB2 0.01 0.30 0.15 -0.04 1.87 2.29 1tt3A8 LYS 2 HB3 0.01 -0.07 -0.00 -0.04 1.79 1.68 1tt3A8 LYS 2 HG2 0.01 0.06 -0.47 -0.04 1.46 1.01 1tt3A8 LYS 2 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 1tt3A8 LYS 2 HD2 0.00 -0.11 0.04 -0.04 1.69 1.58 1tt3A8 LYS 2 HD3 0.00 -0.04 0.17 -0.04 1.68 1.77 1tt3A8 LYS 2 HE2 0.00 0.10 0.04 -0.04 2.99 3.09 1tt3A8 LYS 2 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1tt3A8 GLY 3 H 0.01 0.13 0.12 -0.55 8.43 8.14 1tt3A8 GLY 3 HA2 0.01 -0.00 0.41 -0.51 4.01 3.91 1tt3A8 GLY 3 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1tt3A8 LYS 4 H 0.01 0.10 0.14 -0.55 8.42 8.11 1tt3A8 LYS 4 HA 0.01 0.02 0.43 -0.75 4.32 4.02 1tt3A8 LYS 4 HB2 0.01 0.08 0.02 -0.04 1.87 1.93 1tt3A8 LYS 4 HB3 0.01 0.08 0.13 -0.04 1.79 1.96 1tt3A8 LYS 4 HG2 0.01 -0.07 0.17 -0.04 1.46 1.53 1tt3A8 LYS 4 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 1tt3A8 LYS 4 HD2 0.01 -0.02 0.14 -0.04 1.69 1.78 1tt3A8 LYS 4 HD3 0.00 -0.02 0.09 -0.04 1.68 1.71 1tt3A8 LYS 4 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1tt3A8 LYS 4 HE3 0.00 0.07 0.07 -0.04 2.99 3.09 1tt3A8 GLY 5 H 0.01 0.56 0.04 -0.55 8.43 8.50 1tt3A8 GLY 5 HA2 0.01 0.04 0.25 -0.51 4.01 3.79 1tt3A8 GLY 5 HA3 0.00 0.12 0.64 -0.51 4.01 4.26 1tt3A8 ALA 6 H 0.01 0.31 -0.66 -0.55 8.40 7.51 1tt3A8 ALA 6 HA 0.00 0.09 0.60 -0.75 4.34 4.27 1tt3A8 ALA 6 HB3 0.00 0.06 0.01 -0.04 1.41 1.44 1tt3A8 LYS 7 H 0.00 0.07 0.16 -0.55 8.42 8.09 1tt3A8 LYS 7 HA -0.00 0.23 0.47 -0.75 4.32 4.26 1tt3A8 LYS 7 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 1tt3A8 LYS 7 HB3 -0.00 -0.00 0.17 -0.04 1.79 1.91 1tt3A8 LYS 7 HG2 0.00 0.02 -0.09 -0.04 1.46 1.34 1tt3A8 LYS 7 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.37 1tt3A8 LYS 7 HD2 0.00 0.01 0.12 -0.04 1.69 1.79 1tt3A8 LYS 7 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 1tt3A8 LYS 7 HE2 0.00 0.00 0.03 -0.04 2.99 2.97 1tt3A8 LYS 7 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1tt3A8 CYS 8 H -0.00 0.37 0.17 -0.55 8.50 8.48 1tt3A8 CYS 8 HA 0.00 0.32 0.66 -0.75 4.58 4.81 1tt3A8 CYS 8 HB2 0.01 -0.21 -0.16 -0.04 2.97 2.57 1tt3A8 CYS 8 HB3 0.01 0.20 -0.44 -0.04 2.97 2.70 1tt3A8 SER 9 H -0.03 0.02 0.07 -0.55 8.46 7.98 1tt3A8 SER 9 HA -0.05 0.32 0.95 -0.75 4.49 4.95 1tt3A8 SER 9 HB2 -0.12 -0.17 0.08 -0.04 3.95 3.69 1tt3A8 SER 9 HB3 -0.06 0.23 0.00 -0.04 3.93 4.07 1tt3A8 LYS 10 H -0.06 0.31 0.04 -0.55 8.42 8.16 1tt3A8 LYS 10 HA -0.09 0.05 0.43 -0.75 4.32 3.96 1tt3A8 LYS 10 HB2 -0.04 0.08 0.18 -0.04 1.87 2.04 1tt3A8 LYS 10 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 1tt3A8 LYS 10 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 1tt3A8 LYS 10 HG3 -0.04 0.07 0.09 -0.04 1.46 1.54 1tt3A8 LYS 10 HD2 -0.02 0.05 0.03 -0.04 1.69 1.72 1tt3A8 LYS 10 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.60 1tt3A8 LYS 10 HE2 -0.02 0.07 0.05 -0.04 2.99 3.05 1tt3A8 LYS 10 HE3 -0.04 -0.12 0.08 -0.04 2.99 2.87 1tt3A8 LEU 11 H -0.37 0.46 0.09 -0.55 8.37 8.00 1tt3A8 LEU 11 HA -0.29 0.08 0.34 -0.75 4.35 3.73 1tt3A8 LEU 11 HB2 -0.11 0.06 -0.52 -0.04 1.64 1.03 1tt3A8 LEU 11 HB3 -0.13 -0.01 -0.17 -0.04 1.64 1.29 1tt3A8 LEU 11 HG -0.08 -0.03 0.16 -0.04 1.64 1.65 1tt3A8 LEU 11 HD13 -0.05 -0.01 0.13 -0.04 0.93 0.96 1tt3A8 LEU 11 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 1tt3A8 MET 12 H -0.35 -0.03 0.11 -0.55 8.47 7.66 1tt3A8 MET 12 HA -0.19 0.31 0.91 -0.75 4.52 4.79 1tt3A8 MET 12 HB2 -0.11 -0.09 0.02 -0.04 2.15 1.92 1tt3A8 MET 12 HB3 -0.05 0.02 -0.06 -0.04 2.03 1.89 1tt3A8 MET 12 HG2 -0.02 0.07 0.08 -0.04 2.63 2.72 1tt3A8 MET 12 HG3 -0.06 0.01 -0.10 -0.04 2.56 2.36 1tt3A8 MET 12 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.02 1tt3A8 TYR 13 H -0.48 0.15 0.30 -0.55 8.29 7.71 1tt3A8 TYR 13 HA 0.00 -0.18 0.44 -0.75 4.56 4.07 1tt3A8 TYR 13 HB2 0.00 0.24 0.31 -0.04 3.06 3.57 1tt3A8 TYR 13 HB3 0.00 0.02 0.26 -0.04 2.98 3.22 1tt3A8 TYR 13 HD2 0.00 0.06 -0.12 -0.04 7.15 7.04 1tt3A8 TYR 13 HE2 0.00 0.03 -0.07 -0.04 6.85 6.78 1tt3A8 ASP 14 H -0.01 -0.16 -0.04 -0.55 8.40 7.64 1tt3A8 ASP 14 HA 0.04 0.22 0.36 -0.75 4.63 4.50 1tt3A8 ASP 14 HB2 -0.01 -0.02 0.01 -0.04 2.71 2.65 1tt3A8 ASP 14 HB3 -0.00 -0.09 0.07 -0.04 2.70 2.64 1tt3A8 CYS 15 H 0.07 0.97 -0.22 -0.55 8.50 8.77 1tt3A8 CYS 15 HA 0.03 0.34 0.93 -0.75 4.58 5.13 1tt3A8 CYS 15 HB2 0.06 0.27 -0.62 -0.04 2.97 2.63 1tt3A8 CYS 15 HB3 0.03 -0.05 -0.43 -0.04 2.97 2.48 1tt3A8 CYS 16 H 0.02 0.21 0.05 -0.55 8.50 8.23 1tt3A8 CYS 16 HA 0.02 0.04 0.28 -0.75 4.58 4.16 1tt3A8 CYS 16 HB2 0.01 -0.10 -0.19 -0.04 2.97 2.65 1tt3A8 CYS 16 HB3 0.01 0.01 -0.09 -0.04 2.97 2.85 1tt3A8 THR 17 H 0.01 0.06 -0.47 -0.55 8.28 7.34 1tt3A8 THR 17 HA 0.01 0.23 0.95 -0.75 4.39 4.82 1tt3A8 THR 17 HB 0.01 0.02 -0.03 -0.04 4.32 4.27 1tt3A8 THR 17 HG23 0.01 -0.02 0.08 -0.04 1.22 1.24 1tt3A8 GLY 18 H 0.01 0.49 -0.02 -0.55 8.43 8.37 1tt3A8 GLY 18 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 1tt3A8 GLY 18 HA3 0.01 0.11 0.81 -0.51 4.01 4.43 1tt3A8 SER 19 H 0.03 0.17 0.14 -0.55 8.46 8.25 1tt3A8 SER 19 HA 0.13 0.18 0.82 -0.75 4.49 4.86 1tt3A8 SER 19 HB2 0.21 -0.10 0.15 -0.04 3.95 4.16 1tt3A8 SER 19 HB3 0.06 0.09 0.00 -0.04 3.93 4.04 1tt3A8 CYS 20 H 0.15 0.06 0.10 -0.55 8.50 8.25 1tt3A8 CYS 20 HA 0.03 0.09 0.15 -0.75 4.58 4.10 1tt3A8 CYS 20 HB2 -0.00 -0.11 -0.18 -0.04 2.97 2.63 1tt3A8 CYS 20 HB3 0.03 0.05 -0.10 -0.04 2.97 2.91 1tt3A8 ARG 21 H 0.02 0.19 -0.22 -0.55 8.46 7.89 1tt3A8 ARG 21 HA 0.02 0.08 0.66 -0.75 4.34 4.35 1tt3A8 ARG 21 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 1tt3A8 ARG 21 HB3 0.01 0.01 0.19 -0.04 1.80 1.97 1tt3A8 ARG 21 HG2 0.01 -0.01 0.01 -0.04 1.67 1.63 1tt3A8 ARG 21 HG3 0.02 -0.04 0.10 -0.04 1.67 1.71 1tt3A8 ARG 21 HD2 0.03 0.22 -0.19 -0.04 3.22 3.24 1tt3A8 ARG 21 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.08 1tt3A8 SER 22 H 0.01 0.15 0.01 -0.55 8.46 8.09 1tt3A8 SER 22 HA 0.00 0.04 0.31 -0.75 4.49 4.09 1tt3A8 SER 22 HB2 0.00 0.16 0.28 -0.04 3.95 4.35 1tt3A8 SER 22 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 1tt3A8 GLY 23 H 0.00 -0.04 -0.32 -0.55 8.43 7.53 1tt3A8 GLY 23 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1tt3A8 GLY 23 HA3 -0.00 0.26 0.72 -0.51 4.01 4.48 1tt3A8 LYS 24 H 0.00 0.38 -0.69 -0.55 8.42 7.56 1tt3A8 LYS 24 HA 0.00 0.15 0.53 -0.75 4.32 4.25 1tt3A8 LYS 24 HB2 0.00 0.03 -0.01 -0.04 1.87 1.86 1tt3A8 LYS 24 HB3 0.01 0.04 -0.15 -0.04 1.79 1.65 1tt3A8 LYS 24 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 1tt3A8 LYS 24 HG3 0.00 -0.00 -0.18 -0.04 1.46 1.24 1tt3A8 LYS 24 HD2 0.00 -0.03 -0.17 -0.04 1.69 1.44 1tt3A8 LYS 24 HD3 0.00 -0.03 -0.22 -0.04 1.68 1.39 1tt3A8 LYS 24 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1tt3A8 LYS 24 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 1tt3A8 CYS 25 H 0.01 0.99 -0.25 -0.55 8.50 8.70 1tt3A8 CYS 25 HA 0.02 -0.01 -0.01 -0.75 4.58 3.83 1tt3A8 CYS 25 HB2 0.01 -0.01 0.14 -0.04 2.97 3.06 1tt3A8 CYS 25 HB3 0.02 -0.11 -0.08 -0.04 2.97 2.76