============================================================================= 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 19.238 5.018 -4.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A11 CYS 1 HA 0.02 -0.05 -0.14 -0.75 4.58 3.65 1tt3A11 CYS 1 HB2 0.02 -0.19 -0.12 -0.04 2.97 2.64 1tt3A11 CYS 1 HB3 0.02 0.06 -0.06 -0.04 2.97 2.95 1tt3A11 LYS 2 H 0.02 0.09 0.14 -0.55 8.42 8.11 1tt3A11 LYS 2 HA 0.01 0.18 0.73 -0.75 4.32 4.48 1tt3A11 LYS 2 HB2 0.01 0.14 0.05 -0.04 1.87 2.03 1tt3A11 LYS 2 HB3 0.01 -0.18 0.21 -0.04 1.79 1.79 1tt3A11 LYS 2 HG2 0.01 0.43 -0.15 -0.04 1.46 1.71 1tt3A11 LYS 2 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 1tt3A11 LYS 2 HD2 0.01 -0.10 0.09 -0.04 1.69 1.64 1tt3A11 LYS 2 HD3 0.01 0.01 0.10 -0.04 1.68 1.76 1tt3A11 LYS 2 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 1tt3A11 LYS 2 HE3 0.00 -0.02 0.04 -0.04 2.99 2.96 1tt3A11 GLY 3 H 0.01 0.12 0.13 -0.55 8.43 8.14 1tt3A11 GLY 3 HA2 0.01 0.12 0.60 -0.51 4.01 4.23 1tt3A11 GLY 3 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 1tt3A11 LYS 4 H 0.01 0.15 0.10 -0.55 8.42 8.12 1tt3A11 LYS 4 HA 0.01 -0.09 0.38 -0.75 4.32 3.86 1tt3A11 LYS 4 HB2 0.00 -0.01 0.17 -0.04 1.87 2.00 1tt3A11 LYS 4 HB3 0.00 -0.01 0.17 -0.04 1.79 1.92 1tt3A11 LYS 4 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1tt3A11 LYS 4 HG3 0.01 0.23 -0.04 -0.04 1.46 1.62 1tt3A11 LYS 4 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1tt3A11 LYS 4 HD3 0.00 0.11 0.07 -0.04 1.68 1.82 1tt3A11 LYS 4 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1tt3A11 LYS 4 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 1tt3A11 GLY 5 H 0.01 0.05 0.14 -0.55 8.43 8.09 1tt3A11 GLY 5 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 1tt3A11 GLY 5 HA3 0.01 0.13 0.72 -0.51 4.01 4.36 1tt3A11 ALA 6 H 0.01 0.37 0.01 -0.55 8.40 8.24 1tt3A11 ALA 6 HA 0.01 0.13 0.51 -0.75 4.34 4.24 1tt3A11 ALA 6 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1tt3A11 LYS 7 H 0.01 0.08 0.14 -0.55 8.42 8.10 1tt3A11 LYS 7 HA 0.01 0.11 0.45 -0.75 4.32 4.14 1tt3A11 LYS 7 HB2 0.00 0.05 0.03 -0.04 1.87 1.92 1tt3A11 LYS 7 HB3 0.00 -0.00 0.15 -0.04 1.79 1.90 1tt3A11 LYS 7 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 1tt3A11 LYS 7 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 1tt3A11 LYS 7 HD2 0.00 -0.02 0.13 -0.04 1.69 1.76 1tt3A11 LYS 7 HD3 0.01 -0.03 0.07 -0.04 1.68 1.68 1tt3A11 LYS 7 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1tt3A11 LYS 7 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1tt3A11 CYS 8 H 0.01 0.38 0.24 -0.55 8.50 8.58 1tt3A11 CYS 8 HA 0.03 0.21 0.65 -0.75 4.58 4.71 1tt3A11 CYS 8 HB2 0.05 -0.12 -0.27 -0.04 2.97 2.58 1tt3A11 CYS 8 HB3 0.02 0.07 -0.94 -0.04 2.97 2.08 1tt3A11 SER 9 H 0.03 0.13 -0.05 -0.55 8.46 8.03 1tt3A11 SER 9 HA -0.05 0.21 0.70 -0.75 4.49 4.59 1tt3A11 SER 9 HB2 -0.04 0.15 -0.34 -0.04 3.95 3.68 1tt3A11 SER 9 HB3 -0.12 -0.30 0.07 -0.04 3.93 3.54 1tt3A11 LYS 10 H -0.07 0.27 0.08 -0.55 8.42 8.15 1tt3A11 LYS 10 HA -0.05 0.07 0.46 -0.75 4.32 4.05 1tt3A11 LYS 10 HB2 -0.05 0.02 0.09 -0.04 1.87 1.88 1tt3A11 LYS 10 HB3 -0.01 0.09 0.07 -0.04 1.79 1.89 1tt3A11 LYS 10 HG2 0.04 -0.10 0.00 -0.04 1.46 1.36 1tt3A11 LYS 10 HG3 -0.00 0.04 0.04 -0.04 1.46 1.49 1tt3A11 LYS 10 HD2 0.06 0.04 0.03 -0.04 1.69 1.77 1tt3A11 LYS 10 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1tt3A11 LYS 10 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1tt3A11 LYS 10 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 1tt3A11 LEU 11 H -0.20 0.03 -0.32 -0.55 8.37 7.33 1tt3A11 LEU 11 HA -0.28 0.26 0.78 -0.75 4.35 4.35 1tt3A11 LEU 11 HB2 -0.10 -0.07 0.03 -0.04 1.64 1.46 1tt3A11 LEU 11 HB3 -0.10 0.03 0.14 -0.04 1.64 1.67 1tt3A11 LEU 11 HG -0.08 0.03 0.02 -0.04 1.64 1.57 1tt3A11 LEU 11 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1tt3A11 LEU 11 HD23 -0.07 0.01 0.06 -0.04 0.89 0.85 1tt3A11 MET 12 H -0.74 0.23 -0.51 -0.55 8.47 6.91 1tt3A11 MET 12 HA -0.13 0.15 0.43 -0.75 4.52 4.21 1tt3A11 MET 12 HB2 -0.12 -0.18 -0.38 -0.04 2.15 1.43 1tt3A11 MET 12 HB3 -0.07 -0.04 -0.16 -0.04 2.03 1.72 1tt3A11 MET 12 HG2 -0.07 0.25 0.24 -0.04 2.63 3.01 1tt3A11 MET 12 HG3 -0.05 -0.05 -0.04 -0.04 2.56 2.38 1tt3A11 MET 12 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 1tt3A11 TYR 13 H -0.35 0.56 0.25 -0.55 8.29 8.20 1tt3A11 TYR 13 HA 0.00 -0.16 0.37 -0.75 4.56 4.02 1tt3A11 TYR 13 HB2 0.00 0.28 0.12 -0.04 3.06 3.43 1tt3A11 TYR 13 HB3 0.00 0.06 0.29 -0.04 2.98 3.28 1tt3A11 TYR 13 HD2 0.00 -0.11 -0.00 -0.04 7.15 7.00 1tt3A11 TYR 13 HE2 0.00 -0.05 0.05 -0.04 6.85 6.81 1tt3A11 ASP 14 H 0.03 -0.04 -0.19 -0.55 8.40 7.65 1tt3A11 ASP 14 HA 0.04 0.21 0.36 -0.75 4.63 4.49 1tt3A11 ASP 14 HB2 0.00 -0.08 -0.05 -0.04 2.71 2.54 1tt3A11 ASP 14 HB3 0.02 0.04 0.07 -0.04 2.70 2.78 1tt3A11 CYS 15 H 0.08 0.95 -0.28 -0.55 8.50 8.70 1tt3A11 CYS 15 HA 0.03 0.02 0.84 -0.75 4.58 4.72 1tt3A11 CYS 15 HB2 0.05 0.31 -0.55 -0.04 2.97 2.74 1tt3A11 CYS 15 HB3 0.03 -0.06 -0.38 -0.04 2.97 2.52 1tt3A11 CYS 16 H 0.02 0.12 0.10 -0.55 8.50 8.20 1tt3A11 CYS 16 HA 0.02 0.08 0.38 -0.75 4.58 4.30 1tt3A11 CYS 16 HB2 0.01 0.02 -0.03 -0.04 2.97 2.93 1tt3A11 CYS 16 HB3 0.01 -0.01 -0.06 -0.04 2.97 2.86 1tt3A11 THR 17 H 0.01 0.15 -0.49 -0.55 8.28 7.40 1tt3A11 THR 17 HA 0.00 0.22 0.87 -0.75 4.39 4.73 1tt3A11 THR 17 HB 0.00 0.00 -0.01 -0.04 4.32 4.28 1tt3A11 THR 17 HG23 0.01 -0.00 0.05 -0.04 1.22 1.23 1tt3A11 GLY 18 H -0.00 0.49 -0.27 -0.55 8.43 8.11 1tt3A11 GLY 18 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.72 1tt3A11 GLY 18 HA3 -0.01 0.11 0.86 -0.51 4.01 4.46 1tt3A11 SER 19 H -0.01 0.16 0.08 -0.55 8.46 8.14 1tt3A11 SER 19 HA 0.09 0.19 0.76 -0.75 4.49 4.77 1tt3A11 SER 19 HB2 -0.09 -0.14 0.21 -0.04 3.95 3.89 1tt3A11 SER 19 HB3 -0.24 0.08 -0.09 -0.04 3.93 3.64 1tt3A11 CYS 20 H 0.28 0.12 0.08 -0.55 8.50 8.43 1tt3A11 CYS 20 HA 0.07 0.09 0.23 -0.75 4.58 4.21 1tt3A11 CYS 20 HB2 0.10 -0.21 -0.18 -0.04 2.97 2.64 1tt3A11 CYS 20 HB3 0.14 0.08 -0.04 -0.04 2.97 3.11 1tt3A11 ARG 21 H 0.03 0.25 -0.09 -0.55 8.46 8.10 1tt3A11 ARG 21 HA 0.02 0.06 0.67 -0.75 4.34 4.34 1tt3A11 ARG 21 HB2 0.02 -0.03 -0.21 -0.04 1.90 1.63 1tt3A11 ARG 21 HB3 0.01 0.15 0.18 -0.04 1.80 2.10 1tt3A11 ARG 21 HG2 0.01 0.01 -0.01 -0.04 1.67 1.63 1tt3A11 ARG 21 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 1tt3A11 ARG 21 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1tt3A11 ARG 21 HD3 0.01 0.14 0.08 -0.04 3.22 3.41 1tt3A11 SER 22 H 0.02 0.15 0.03 -0.55 8.46 8.12 1tt3A11 SER 22 HA 0.01 0.03 0.32 -0.75 4.49 4.10 1tt3A11 SER 22 HB2 0.01 0.22 0.27 -0.04 3.95 4.41 1tt3A11 SER 22 HB3 0.01 -0.01 0.19 -0.04 3.93 4.08 1tt3A11 GLY 23 H 0.02 -0.05 -0.30 -0.55 8.43 7.56 1tt3A11 GLY 23 HA2 0.01 -0.07 0.27 -0.51 4.01 3.72 1tt3A11 GLY 23 HA3 0.01 0.25 0.73 -0.51 4.01 4.49 1tt3A11 LYS 24 H 0.01 0.36 -0.61 -0.55 8.42 7.63 1tt3A11 LYS 24 HA 0.01 0.34 0.77 -0.75 4.32 4.69 1tt3A11 LYS 24 HB2 0.01 0.04 0.02 -0.04 1.87 1.90 1tt3A11 LYS 24 HB3 0.01 -0.07 -0.06 -0.04 1.79 1.63 1tt3A11 LYS 24 HG2 0.01 -0.10 -0.24 -0.04 1.46 1.09 1tt3A11 LYS 24 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.39 1tt3A11 LYS 24 HD2 0.01 0.22 -0.29 -0.04 1.69 1.59 1tt3A11 LYS 24 HD3 0.01 -0.10 -0.25 -0.04 1.68 1.29 1tt3A11 LYS 24 HE2 0.00 -0.11 -0.04 -0.04 2.99 2.81 1tt3A11 LYS 24 HE3 0.01 0.09 0.07 -0.04 2.99 3.12 1tt3A11 CYS 25 H 0.02 0.97 -0.19 -0.55 8.50 8.75 1tt3A11 CYS 25 HA 0.03 0.08 -0.02 -0.75 4.58 3.92 1tt3A11 CYS 25 HB2 0.02 -0.14 0.11 -0.04 2.97 2.92 1tt3A11 CYS 25 HB3 0.02 -0.00 -0.23 -0.04 2.97 2.71