============================================================================= 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 20.510 4.814 -4.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A14 CYS 1 HA 0.01 0.00 0.10 -0.75 4.58 3.94 1tt3A14 CYS 1 HB2 0.01 -0.18 -0.18 -0.04 2.97 2.59 1tt3A14 CYS 1 HB3 0.01 0.04 -0.08 -0.04 2.97 2.90 1tt3A14 LYS 2 H 0.01 0.18 0.18 -0.55 8.42 8.23 1tt3A14 LYS 2 HA -0.00 0.16 0.92 -0.75 4.32 4.64 1tt3A14 LYS 2 HB2 -0.00 0.12 0.14 -0.04 1.87 2.08 1tt3A14 LYS 2 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1tt3A14 LYS 2 HG2 -0.00 -0.12 0.04 -0.04 1.46 1.34 1tt3A14 LYS 2 HG3 0.00 0.14 0.01 -0.04 1.46 1.57 1tt3A14 LYS 2 HD2 0.01 -0.08 -0.36 -0.04 1.69 1.22 1tt3A14 LYS 2 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 1tt3A14 LYS 2 HE2 0.00 0.10 -0.09 -0.04 2.99 2.97 1tt3A14 LYS 2 HE3 0.01 0.01 -0.10 -0.04 2.99 2.86 1tt3A14 GLY 3 H -0.00 0.17 0.11 -0.55 8.43 8.15 1tt3A14 GLY 3 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.88 1tt3A14 GLY 3 HA3 -0.00 0.10 0.32 -0.51 4.01 3.91 1tt3A14 LYS 4 H -0.01 0.10 0.11 -0.55 8.42 8.07 1tt3A14 LYS 4 HA -0.02 -0.05 0.36 -0.75 4.32 3.85 1tt3A14 LYS 4 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.92 1tt3A14 LYS 4 HB3 -0.01 0.08 -0.05 -0.04 1.79 1.76 1tt3A14 LYS 4 HG2 -0.02 0.02 0.04 -0.04 1.46 1.46 1tt3A14 LYS 4 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.35 1tt3A14 LYS 4 HD2 -0.01 -0.09 0.07 -0.04 1.69 1.62 1tt3A14 LYS 4 HD3 -0.01 0.23 0.09 -0.04 1.68 1.95 1tt3A14 LYS 4 HE2 -0.02 -0.10 -0.41 -0.04 2.99 2.42 1tt3A14 LYS 4 HE3 -0.01 -0.17 -0.55 -0.04 2.99 2.22 1tt3A14 GLY 5 H -0.02 0.90 -0.02 -0.55 8.43 8.74 1tt3A14 GLY 5 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1tt3A14 GLY 5 HA3 -0.01 0.12 0.68 -0.51 4.01 4.29 1tt3A14 ALA 6 H -0.01 0.33 -0.57 -0.55 8.40 7.61 1tt3A14 ALA 6 HA -0.01 0.13 0.51 -0.75 4.34 4.22 1tt3A14 ALA 6 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1tt3A14 LYS 7 H -0.01 0.11 0.14 -0.55 8.42 8.11 1tt3A14 LYS 7 HA -0.01 0.15 0.59 -0.75 4.32 4.29 1tt3A14 LYS 7 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1tt3A14 LYS 7 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.88 1tt3A14 LYS 7 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1tt3A14 LYS 7 HG3 -0.00 -0.08 0.14 -0.04 1.46 1.47 1tt3A14 LYS 7 HD2 0.00 -0.05 -0.20 -0.04 1.69 1.40 1tt3A14 LYS 7 HD3 -0.00 0.21 -0.36 -0.04 1.68 1.49 1tt3A14 LYS 7 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1tt3A14 LYS 7 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1tt3A14 CYS 8 H -0.02 0.46 0.20 -0.55 8.50 8.59 1tt3A14 CYS 8 HA -0.03 0.26 0.61 -0.75 4.58 4.66 1tt3A14 CYS 8 HB2 -0.10 -0.20 -0.11 -0.04 2.97 2.52 1tt3A14 CYS 8 HB3 -0.06 0.04 -0.68 -0.04 2.97 2.23 1tt3A14 SER 9 H -0.03 0.07 -0.01 -0.55 8.46 7.94 1tt3A14 SER 9 HA 0.03 0.33 0.83 -0.75 4.49 4.91 1tt3A14 SER 9 HB2 0.04 0.26 -0.12 -0.04 3.95 4.09 1tt3A14 SER 9 HB3 0.09 -0.38 0.26 -0.04 3.93 3.86 1tt3A14 LYS 10 H 0.03 0.31 -0.02 -0.55 8.42 8.18 1tt3A14 LYS 10 HA 0.10 0.04 0.44 -0.75 4.32 4.14 1tt3A14 LYS 10 HB2 0.05 0.08 0.16 -0.04 1.87 2.13 1tt3A14 LYS 10 HB3 0.02 -0.03 0.09 -0.04 1.79 1.82 1tt3A14 LYS 10 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 1tt3A14 LYS 10 HG3 0.03 0.07 0.10 -0.04 1.46 1.61 1tt3A14 LYS 10 HD2 0.01 0.06 0.03 -0.04 1.69 1.74 1tt3A14 LYS 10 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 1tt3A14 LYS 10 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1tt3A14 LYS 10 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1tt3A14 LEU 11 H 0.31 0.51 0.37 -0.55 8.37 9.01 1tt3A14 LEU 11 HA 0.05 0.05 0.31 -0.75 4.35 4.01 1tt3A14 LEU 11 HB2 0.05 -0.04 -0.52 -0.04 1.64 1.10 1tt3A14 LEU 11 HB3 0.03 -0.00 -0.08 -0.04 1.64 1.54 1tt3A14 LEU 11 HG 0.04 0.13 0.27 -0.04 1.64 2.04 1tt3A14 LEU 11 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1tt3A14 LEU 11 HD23 -0.00 -0.01 0.08 -0.04 0.89 0.91 1tt3A14 MET 12 H 0.19 0.06 0.15 -0.55 8.47 8.33 1tt3A14 MET 12 HA 0.02 0.30 0.93 -0.75 4.52 5.01 1tt3A14 MET 12 HB2 0.05 -0.01 -0.08 -0.04 2.15 2.07 1tt3A14 MET 12 HB3 0.07 -0.12 -0.02 -0.04 2.03 1.93 1tt3A14 MET 12 HG2 0.03 0.05 0.07 -0.04 2.63 2.75 1tt3A14 MET 12 HG3 0.02 0.04 -0.01 -0.04 2.56 2.57 1tt3A14 MET 12 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.03 1tt3A14 TYR 13 H 0.34 0.23 0.39 -0.55 8.29 8.70 1tt3A14 TYR 13 HA 0.00 -0.21 0.44 -0.75 4.56 4.04 1tt3A14 TYR 13 HB2 0.00 0.35 -0.09 -0.04 3.06 3.28 1tt3A14 TYR 13 HB3 0.00 0.09 0.35 -0.04 2.98 3.38 1tt3A14 TYR 13 HD2 0.00 -0.01 0.08 -0.04 7.15 7.17 1tt3A14 TYR 13 HE2 0.00 0.01 -0.00 -0.04 6.85 6.81 1tt3A14 ASP 14 H 0.08 -0.06 -0.12 -0.55 8.40 7.75 1tt3A14 ASP 14 HA 0.05 0.24 0.44 -0.75 4.63 4.61 1tt3A14 ASP 14 HB2 0.04 -0.03 -0.02 -0.04 2.71 2.66 1tt3A14 ASP 14 HB3 0.02 -0.00 0.08 -0.04 2.70 2.75 1tt3A14 CYS 15 H 0.04 0.67 -0.44 -0.55 8.50 8.23 1tt3A14 CYS 15 HA -0.00 0.30 0.87 -0.75 4.58 5.00 1tt3A14 CYS 15 HB2 -0.01 0.32 -0.65 -0.04 2.97 2.59 1tt3A14 CYS 15 HB3 -0.02 -0.05 -0.40 -0.04 2.97 2.46 1tt3A14 CYS 16 H 0.00 0.26 0.02 -0.55 8.50 8.23 1tt3A14 CYS 16 HA 0.01 0.06 0.22 -0.75 4.58 4.12 1tt3A14 CYS 16 HB2 0.00 -0.11 -0.25 -0.04 2.97 2.57 1tt3A14 CYS 16 HB3 0.00 0.03 -0.12 -0.04 2.97 2.84 1tt3A14 THR 17 H 0.00 0.01 -0.59 -0.55 8.28 7.15 1tt3A14 THR 17 HA 0.01 0.23 0.89 -0.75 4.39 4.76 1tt3A14 THR 17 HB 0.00 0.03 -0.11 -0.04 4.32 4.21 1tt3A14 THR 17 HG23 -0.00 -0.02 0.06 -0.04 1.22 1.22 1tt3A14 GLY 18 H 0.02 0.50 0.02 -0.55 8.43 8.42 1tt3A14 GLY 18 HA2 0.01 0.01 0.28 -0.51 4.01 3.81 1tt3A14 GLY 18 HA3 -0.01 0.11 0.83 -0.51 4.01 4.43 1tt3A14 SER 19 H -0.06 0.21 0.15 -0.55 8.46 8.21 1tt3A14 SER 19 HA -0.11 0.14 0.76 -0.75 4.49 4.52 1tt3A14 SER 19 HB2 -1.04 -0.16 0.18 -0.04 3.95 2.88 1tt3A14 SER 19 HB3 0.09 0.12 -0.03 -0.04 3.93 4.07 1tt3A14 CYS 20 H -0.70 0.06 0.10 -0.55 8.50 7.41 1tt3A14 CYS 20 HA -0.15 0.03 0.09 -0.75 4.58 3.80 1tt3A14 CYS 20 HB2 -0.22 -0.19 -0.11 -0.04 2.97 2.41 1tt3A14 CYS 20 HB3 -0.34 0.08 -0.05 -0.04 2.97 2.62 1tt3A14 ARG 21 H -0.08 0.23 -0.13 -0.55 8.46 7.92 1tt3A14 ARG 21 HA -0.07 0.07 0.69 -0.75 4.34 4.28 1tt3A14 ARG 21 HB2 -0.06 -0.01 -0.13 -0.04 1.90 1.65 1tt3A14 ARG 21 HB3 -0.04 0.15 0.24 -0.04 1.80 2.10 1tt3A14 ARG 21 HG2 -0.03 0.00 0.01 -0.04 1.67 1.61 1tt3A14 ARG 21 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.57 1tt3A14 ARG 21 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.14 1tt3A14 ARG 21 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.15 1tt3A14 SER 22 H -0.04 0.16 0.04 -0.55 8.46 8.06 1tt3A14 SER 22 HA -0.02 0.04 0.33 -0.75 4.49 4.08 1tt3A14 SER 22 HB2 -0.02 -0.03 -0.17 -0.04 3.95 3.68 1tt3A14 SER 22 HB3 -0.02 0.22 0.26 -0.04 3.93 4.35 1tt3A14 GLY 23 H -0.04 -0.04 -0.29 -0.55 8.43 7.51 1tt3A14 GLY 23 HA2 -0.02 -0.06 0.28 -0.51 4.01 3.70 1tt3A14 GLY 23 HA3 -0.02 0.28 0.78 -0.51 4.01 4.54 1tt3A14 LYS 24 H -0.03 0.42 -0.54 -0.55 8.42 7.72 1tt3A14 LYS 24 HA -0.02 0.14 0.97 -0.75 4.32 4.66 1tt3A14 LYS 24 HB2 -0.02 0.13 -0.21 -0.04 1.87 1.73 1tt3A14 LYS 24 HB3 -0.02 -0.04 -0.14 -0.04 1.79 1.55 1tt3A14 LYS 24 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1tt3A14 LYS 24 HG3 -0.03 0.14 0.13 -0.04 1.46 1.66 1tt3A14 LYS 24 HD2 -0.02 0.05 -0.13 -0.04 1.69 1.55 1tt3A14 LYS 24 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 1tt3A14 LYS 24 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1tt3A14 LYS 24 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1tt3A14 CYS 25 H -0.03 0.73 -0.28 -0.55 8.50 8.37 1tt3A14 CYS 25 HA -0.07 0.01 -0.10 -0.75 4.58 3.66 1tt3A14 CYS 25 HB2 -0.02 0.08 -0.13 -0.04 2.97 2.86 1tt3A14 CYS 25 HB3 -0.03 -0.06 -0.36 -0.04 2.97 2.49