============================================================================= 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 18.530 5.403 -4.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A16 CYS 1 HA 0.02 -0.15 -0.08 -0.75 4.58 3.61 1tt3A16 CYS 1 HB2 0.02 -0.15 -0.10 -0.04 2.97 2.70 1tt3A16 CYS 1 HB3 0.02 0.07 -0.03 -0.04 2.97 2.99 1tt3A16 LYS 2 H 0.02 -0.10 -0.05 -0.55 8.42 7.74 1tt3A16 LYS 2 HA 0.01 0.13 0.67 -0.75 4.32 4.37 1tt3A16 LYS 2 HB2 0.01 0.33 0.03 -0.04 1.87 2.20 1tt3A16 LYS 2 HB3 0.01 -0.07 0.10 -0.04 1.79 1.80 1tt3A16 LYS 2 HG2 0.01 -0.12 0.12 -0.04 1.46 1.44 1tt3A16 LYS 2 HG3 0.01 0.47 0.06 -0.04 1.46 1.96 1tt3A16 LYS 2 HD2 0.01 0.13 -0.08 -0.04 1.69 1.70 1tt3A16 LYS 2 HD3 0.01 -0.22 0.05 -0.04 1.68 1.47 1tt3A16 LYS 2 HE2 0.00 0.17 -0.02 -0.04 2.99 3.11 1tt3A16 LYS 2 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.87 1tt3A16 GLY 3 H 0.01 0.13 0.13 -0.55 8.43 8.15 1tt3A16 GLY 3 HA2 0.01 0.08 0.59 -0.51 4.01 4.18 1tt3A16 GLY 3 HA3 0.01 0.08 0.32 -0.51 4.01 3.90 1tt3A16 LYS 4 H 0.01 0.11 0.12 -0.55 8.42 8.11 1tt3A16 LYS 4 HA 0.01 0.02 0.38 -0.75 4.32 3.98 1tt3A16 LYS 4 HB2 0.00 -0.04 0.10 -0.04 1.87 1.90 1tt3A16 LYS 4 HB3 0.01 0.12 0.03 -0.04 1.79 1.90 1tt3A16 LYS 4 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 1tt3A16 LYS 4 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1tt3A16 LYS 4 HD2 0.00 0.01 0.10 -0.04 1.69 1.76 1tt3A16 LYS 4 HD3 0.00 -0.07 0.14 -0.04 1.68 1.71 1tt3A16 LYS 4 HE2 0.00 0.04 0.04 -0.04 2.99 3.03 1tt3A16 LYS 4 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 1tt3A16 GLY 5 H 0.01 0.44 0.03 -0.55 8.43 8.36 1tt3A16 GLY 5 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1tt3A16 GLY 5 HA3 0.01 0.16 0.80 -0.51 4.01 4.47 1tt3A16 ALA 6 H 0.01 0.37 -0.28 -0.55 8.40 7.95 1tt3A16 ALA 6 HA 0.01 0.10 0.46 -0.75 4.34 4.15 1tt3A16 ALA 6 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1tt3A16 LYS 7 H 0.01 0.07 0.13 -0.55 8.42 8.08 1tt3A16 LYS 7 HA 0.01 0.12 0.43 -0.75 4.32 4.12 1tt3A16 LYS 7 HB2 0.00 0.03 0.04 -0.04 1.87 1.91 1tt3A16 LYS 7 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 1tt3A16 LYS 7 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1tt3A16 LYS 7 HG3 0.01 -0.05 0.03 -0.04 1.46 1.40 1tt3A16 LYS 7 HD2 0.01 -0.06 -0.36 -0.04 1.69 1.24 1tt3A16 LYS 7 HD3 -0.00 0.09 -0.51 -0.04 1.68 1.22 1tt3A16 LYS 7 HE2 -0.00 0.07 -0.09 -0.04 2.99 2.92 1tt3A16 LYS 7 HE3 -0.01 -0.07 -0.15 -0.04 2.99 2.72 1tt3A16 CYS 8 H 0.01 0.38 0.21 -0.55 8.50 8.55 1tt3A16 CYS 8 HA 0.03 0.20 0.59 -0.75 4.58 4.65 1tt3A16 CYS 8 HB2 0.04 -0.14 -0.31 -0.04 2.97 2.51 1tt3A16 CYS 8 HB3 0.02 0.12 -1.09 -0.04 2.97 1.98 1tt3A16 SER 9 H 0.04 0.13 -0.07 -0.55 8.46 8.02 1tt3A16 SER 9 HA -0.03 0.34 0.91 -0.75 4.49 4.96 1tt3A16 SER 9 HB2 -0.03 0.06 -0.07 -0.04 3.95 3.87 1tt3A16 SER 9 HB3 -0.12 -0.43 0.28 -0.04 3.93 3.62 1tt3A16 LYS 10 H -0.02 0.31 -0.04 -0.55 8.42 8.12 1tt3A16 LYS 10 HA 0.09 0.05 0.47 -0.75 4.32 4.18 1tt3A16 LYS 10 HB2 0.04 0.09 0.17 -0.04 1.87 2.12 1tt3A16 LYS 10 HB3 0.04 -0.04 0.08 -0.04 1.79 1.82 1tt3A16 LYS 10 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 1tt3A16 LYS 10 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1tt3A16 LYS 10 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1tt3A16 LYS 10 HD3 0.00 0.03 0.11 -0.04 1.68 1.78 1tt3A16 LYS 10 HE2 0.02 -0.04 0.03 -0.04 2.99 2.97 1tt3A16 LYS 10 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1tt3A16 LEU 11 H -0.50 0.53 0.17 -0.55 8.37 8.03 1tt3A16 LEU 11 HA -0.31 0.08 0.34 -0.75 4.35 3.71 1tt3A16 LEU 11 HB2 -0.10 0.30 0.20 -0.04 1.64 2.00 1tt3A16 LEU 11 HB3 -0.15 -0.12 -0.27 -0.04 1.64 1.07 1tt3A16 LEU 11 HG -0.12 0.01 0.10 -0.04 1.64 1.59 1tt3A16 LEU 11 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.84 1tt3A16 LEU 11 HD23 -0.11 -0.01 -0.23 -0.04 0.89 0.50 1tt3A16 MET 12 H -0.37 -0.03 0.05 -0.55 8.47 7.58 1tt3A16 MET 12 HA -0.27 0.28 0.87 -0.75 4.52 4.65 1tt3A16 MET 12 HB2 -0.12 0.02 -0.05 -0.04 2.15 1.96 1tt3A16 MET 12 HB3 -0.11 -0.12 0.02 -0.04 2.03 1.77 1tt3A16 MET 12 HG2 -0.04 0.01 -0.07 -0.04 2.63 2.49 1tt3A16 MET 12 HG3 -0.05 0.06 0.05 -0.04 2.56 2.58 1tt3A16 MET 12 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1tt3A16 TYR 13 H -0.40 0.33 0.35 -0.55 8.29 8.03 1tt3A16 TYR 13 HA 0.00 -0.18 0.41 -0.75 4.56 4.03 1tt3A16 TYR 13 HB2 0.00 0.24 0.18 -0.04 3.06 3.44 1tt3A16 TYR 13 HB3 0.00 0.07 0.26 -0.04 2.98 3.27 1tt3A16 TYR 13 HD2 0.00 -0.06 -0.02 -0.04 7.15 7.03 1tt3A16 TYR 13 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1tt3A16 ASP 14 H 0.02 -0.08 -0.17 -0.55 8.40 7.62 1tt3A16 ASP 14 HA 0.03 0.22 0.36 -0.75 4.63 4.48 1tt3A16 ASP 14 HB2 0.00 -0.13 -0.04 -0.04 2.71 2.51 1tt3A16 ASP 14 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 1tt3A16 CYS 15 H 0.08 1.04 -0.26 -0.55 8.50 8.81 1tt3A16 CYS 15 HA 0.03 0.16 0.90 -0.75 4.58 4.91 1tt3A16 CYS 15 HB2 0.05 0.27 -0.51 -0.04 2.97 2.74 1tt3A16 CYS 15 HB3 0.03 -0.03 -0.35 -0.04 2.97 2.58 1tt3A16 CYS 16 H 0.02 0.05 0.13 -0.55 8.50 8.15 1tt3A16 CYS 16 HA 0.02 0.08 0.38 -0.75 4.58 4.30 1tt3A16 CYS 16 HB2 0.01 -0.02 -0.04 -0.04 2.97 2.87 1tt3A16 CYS 16 HB3 0.01 -0.00 -0.06 -0.04 2.97 2.88 1tt3A16 THR 17 H 0.01 0.14 -0.61 -0.55 8.28 7.27 1tt3A16 THR 17 HA 0.00 0.21 0.89 -0.75 4.39 4.74 1tt3A16 THR 17 HB 0.00 0.00 -0.01 -0.04 4.32 4.28 1tt3A16 THR 17 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1tt3A16 GLY 18 H 0.00 0.46 -0.17 -0.55 8.43 8.17 1tt3A16 GLY 18 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.73 1tt3A16 GLY 18 HA3 -0.00 0.13 0.88 -0.51 4.01 4.51 1tt3A16 SER 19 H -0.01 0.16 0.10 -0.55 8.46 8.17 1tt3A16 SER 19 HA 0.11 0.18 0.79 -0.75 4.49 4.81 1tt3A16 SER 19 HB2 -0.10 0.02 0.01 -0.04 3.95 3.83 1tt3A16 SER 19 HB3 0.04 -0.07 0.15 -0.04 3.93 4.01 1tt3A16 CYS 20 H 0.23 0.09 0.05 -0.55 8.50 8.32 1tt3A16 CYS 20 HA 0.06 0.06 0.18 -0.75 4.58 4.12 1tt3A16 CYS 20 HB2 0.08 -0.21 -0.34 -0.04 2.97 2.45 1tt3A16 CYS 20 HB3 0.11 0.07 -0.09 -0.04 2.97 3.02 1tt3A16 ARG 21 H 0.03 0.20 -0.11 -0.55 8.46 8.02 1tt3A16 ARG 21 HA 0.02 0.08 0.68 -0.75 4.34 4.36 1tt3A16 ARG 21 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 1tt3A16 ARG 21 HB3 0.01 -0.01 0.15 -0.04 1.80 1.91 1tt3A16 ARG 21 HG2 0.01 0.16 -0.03 -0.04 1.67 1.77 1tt3A16 ARG 21 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1tt3A16 ARG 21 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1tt3A16 ARG 21 HD3 0.01 -0.06 0.07 -0.04 3.22 3.20 1tt3A16 SER 22 H 0.02 0.15 0.03 -0.55 8.46 8.12 1tt3A16 SER 22 HA 0.01 0.03 0.33 -0.75 4.49 4.11 1tt3A16 SER 22 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 1tt3A16 SER 22 HB3 0.01 -0.04 -0.28 -0.04 3.93 3.58 1tt3A16 GLY 23 H 0.02 -0.05 -0.30 -0.55 8.43 7.55 1tt3A16 GLY 23 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1tt3A16 GLY 23 HA3 0.01 0.26 0.76 -0.51 4.01 4.52 1tt3A16 LYS 24 H 0.01 0.37 -0.59 -0.55 8.42 7.66 1tt3A16 LYS 24 HA 0.01 0.35 0.76 -0.75 4.32 4.69 1tt3A16 LYS 24 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 1tt3A16 LYS 24 HB3 0.01 -0.07 -0.04 -0.04 1.79 1.65 1tt3A16 LYS 24 HG2 0.01 0.07 -0.14 -0.04 1.46 1.35 1tt3A16 LYS 24 HG3 0.01 -0.07 -0.16 -0.04 1.46 1.19 1tt3A16 LYS 24 HD2 0.01 -0.05 0.14 -0.04 1.69 1.75 1tt3A16 LYS 24 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1tt3A16 LYS 24 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 1tt3A16 LYS 24 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.94 1tt3A16 CYS 25 H 0.01 0.92 -0.21 -0.55 8.50 8.68 1tt3A16 CYS 25 HA 0.03 0.03 -0.06 -0.75 4.58 3.82 1tt3A16 CYS 25 HB2 0.01 -0.07 0.06 -0.04 2.97 2.94 1tt3A16 CYS 25 HB3 0.02 -0.04 -0.33 -0.04 2.97 2.58