============================================================================= 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 19.803 4.819 -5.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A4 CYS 1 HA 0.01 0.00 0.08 -0.75 4.58 3.92 1tt3A4 CYS 1 HB2 0.02 -0.19 -0.12 -0.04 2.97 2.64 1tt3A4 CYS 1 HB3 0.01 0.04 -0.04 -0.04 2.97 2.94 1tt3A4 LYS 2 H 0.02 -0.16 0.29 -0.55 8.42 8.01 1tt3A4 LYS 2 HA 0.01 0.11 0.83 -0.75 4.32 4.51 1tt3A4 LYS 2 HB2 0.02 -0.04 0.05 -0.04 1.87 1.85 1tt3A4 LYS 2 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1tt3A4 LYS 2 HG2 0.01 -0.16 0.02 -0.04 1.46 1.29 1tt3A4 LYS 2 HG3 0.01 0.32 -0.51 -0.04 1.46 1.24 1tt3A4 LYS 2 HD2 0.01 -0.10 -0.19 -0.04 1.69 1.37 1tt3A4 LYS 2 HD3 0.01 -0.13 -0.49 -0.04 1.68 1.03 1tt3A4 LYS 2 HE2 0.00 0.08 -0.14 -0.04 2.99 2.89 1tt3A4 LYS 2 HE3 -0.00 -0.17 -0.17 -0.04 2.99 2.60 1tt3A4 GLY 3 H 0.01 0.14 0.14 -0.55 8.43 8.17 1tt3A4 GLY 3 HA2 0.01 0.04 0.48 -0.51 4.01 4.02 1tt3A4 GLY 3 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 1tt3A4 LYS 4 H 0.01 0.12 0.13 -0.55 8.42 8.12 1tt3A4 LYS 4 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 1tt3A4 LYS 4 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 1tt3A4 LYS 4 HB3 0.01 0.05 0.17 -0.04 1.79 1.98 1tt3A4 LYS 4 HG2 0.00 0.05 -0.16 -0.04 1.46 1.31 1tt3A4 LYS 4 HG3 0.00 0.02 0.02 -0.04 1.46 1.47 1tt3A4 LYS 4 HD2 0.00 0.00 0.13 -0.04 1.69 1.79 1tt3A4 LYS 4 HD3 0.01 -0.13 0.14 -0.04 1.68 1.66 1tt3A4 LYS 4 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1tt3A4 LYS 4 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1tt3A4 GLY 5 H 0.01 0.32 0.05 -0.55 8.43 8.27 1tt3A4 GLY 5 HA2 0.01 0.07 0.28 -0.51 4.01 3.85 1tt3A4 GLY 5 HA3 0.01 0.10 0.64 -0.51 4.01 4.25 1tt3A4 ALA 6 H 0.01 0.33 -0.73 -0.55 8.40 7.46 1tt3A4 ALA 6 HA 0.01 0.09 0.42 -0.75 4.34 4.10 1tt3A4 ALA 6 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1tt3A4 LYS 7 H 0.01 0.06 0.16 -0.55 8.42 8.09 1tt3A4 LYS 7 HA 0.01 0.29 0.58 -0.75 4.32 4.45 1tt3A4 LYS 7 HB2 0.00 0.02 0.06 -0.04 1.87 1.92 1tt3A4 LYS 7 HB3 0.00 0.00 0.14 -0.04 1.79 1.90 1tt3A4 LYS 7 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 1tt3A4 LYS 7 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1tt3A4 LYS 7 HD2 0.00 0.01 0.14 -0.04 1.69 1.79 1tt3A4 LYS 7 HD3 0.00 -0.07 0.15 -0.04 1.68 1.72 1tt3A4 LYS 7 HE2 0.00 0.06 0.04 -0.04 2.99 3.05 1tt3A4 LYS 7 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1tt3A4 CYS 8 H 0.01 0.44 0.17 -0.55 8.50 8.58 1tt3A4 CYS 8 HA 0.02 0.20 0.47 -0.75 4.58 4.51 1tt3A4 CYS 8 HB2 0.06 -0.15 -0.27 -0.04 2.97 2.57 1tt3A4 CYS 8 HB3 0.04 0.17 -0.54 -0.04 2.97 2.59 1tt3A4 SER 9 H 0.00 0.07 -0.00 -0.55 8.46 7.99 1tt3A4 SER 9 HA -0.04 0.27 0.94 -0.75 4.49 4.91 1tt3A4 SER 9 HB2 -0.12 -0.04 -0.09 -0.04 3.95 3.65 1tt3A4 SER 9 HB3 -0.05 0.19 -0.05 -0.04 3.93 3.98 1tt3A4 LYS 10 H -0.03 0.29 0.07 -0.55 8.42 8.20 1tt3A4 LYS 10 HA 0.08 0.05 0.37 -0.75 4.32 4.07 1tt3A4 LYS 10 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1tt3A4 LYS 10 HB3 0.02 0.10 0.01 -0.04 1.79 1.87 1tt3A4 LYS 10 HG2 0.06 -0.14 -0.04 -0.04 1.46 1.30 1tt3A4 LYS 10 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 1tt3A4 LYS 10 HD2 0.06 0.06 0.02 -0.04 1.69 1.79 1tt3A4 LYS 10 HD3 0.15 0.03 0.07 -0.04 1.68 1.89 1tt3A4 LYS 10 HE2 0.04 -0.10 0.00 -0.04 2.99 2.90 1tt3A4 LYS 10 HE3 0.05 0.09 0.01 -0.04 2.99 3.10 1tt3A4 LEU 11 H -0.17 -0.01 -0.55 -0.55 8.37 7.09 1tt3A4 LEU 11 HA -0.27 0.26 0.80 -0.75 4.35 4.39 1tt3A4 LEU 11 HB2 -0.09 -0.07 0.00 -0.04 1.64 1.44 1tt3A4 LEU 11 HB3 -0.11 0.03 0.12 -0.04 1.64 1.64 1tt3A4 LEU 11 HG -0.08 0.06 0.09 -0.04 1.64 1.66 1tt3A4 LEU 11 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.80 1tt3A4 LEU 11 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1tt3A4 MET 12 H -0.84 0.26 -0.35 -0.55 8.47 6.99 1tt3A4 MET 12 HA -0.24 0.16 0.48 -0.75 4.52 4.16 1tt3A4 MET 12 HB2 -0.15 -0.19 -0.17 -0.04 2.15 1.60 1tt3A4 MET 12 HB3 -0.09 0.01 -0.11 -0.04 2.03 1.80 1tt3A4 MET 12 HG2 -0.10 0.06 0.20 -0.04 2.63 2.76 1tt3A4 MET 12 HG3 -0.11 0.04 -0.18 -0.04 2.56 2.27 1tt3A4 MET 12 HE3 -0.05 -0.03 -0.07 -0.04 2.10 1.91 1tt3A4 TYR 13 H -0.35 0.55 0.28 -0.55 8.29 8.21 1tt3A4 TYR 13 HA 0.00 -0.14 0.32 -0.75 4.56 3.98 1tt3A4 TYR 13 HB2 0.00 0.29 0.32 -0.04 3.06 3.62 1tt3A4 TYR 13 HB3 0.00 -0.05 0.27 -0.04 2.98 3.16 1tt3A4 TYR 13 HD2 0.00 -0.08 -0.03 -0.04 7.15 7.00 1tt3A4 TYR 13 HE2 0.00 -0.00 0.02 -0.04 6.85 6.82 1tt3A4 ASP 14 H 0.01 -0.09 -0.12 -0.55 8.40 7.66 1tt3A4 ASP 14 HA 0.04 0.24 0.46 -0.75 4.63 4.62 1tt3A4 ASP 14 HB2 -0.00 -0.13 0.04 -0.04 2.71 2.57 1tt3A4 ASP 14 HB3 0.01 0.07 0.12 -0.04 2.70 2.86 1tt3A4 CYS 15 H 0.07 0.64 -0.43 -0.55 8.50 8.23 1tt3A4 CYS 15 HA 0.03 0.13 0.98 -0.75 4.58 4.97 1tt3A4 CYS 15 HB2 0.05 0.25 -0.49 -0.04 2.97 2.73 1tt3A4 CYS 15 HB3 0.03 -0.05 -0.34 -0.04 2.97 2.57 1tt3A4 CYS 16 H 0.02 0.04 0.13 -0.55 8.50 8.14 1tt3A4 CYS 16 HA 0.01 0.06 0.31 -0.75 4.58 4.21 1tt3A4 CYS 16 HB2 0.01 -0.03 -0.09 -0.04 2.97 2.82 1tt3A4 CYS 16 HB3 0.01 0.00 -0.08 -0.04 2.97 2.86 1tt3A4 THR 17 H 0.01 0.09 -0.64 -0.55 8.28 7.19 1tt3A4 THR 17 HA 0.01 0.23 0.93 -0.75 4.39 4.80 1tt3A4 THR 17 HB 0.01 0.03 -0.05 -0.04 4.32 4.26 1tt3A4 THR 17 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1tt3A4 GLY 18 H 0.01 0.50 -0.02 -0.55 8.43 8.37 1tt3A4 GLY 18 HA2 -0.01 0.00 0.27 -0.51 4.01 3.77 1tt3A4 GLY 18 HA3 0.00 0.11 0.84 -0.51 4.01 4.44 1tt3A4 SER 19 H -0.00 0.12 0.08 -0.55 8.46 8.11 1tt3A4 SER 19 HA 0.10 0.23 0.86 -0.75 4.49 4.93 1tt3A4 SER 19 HB2 -0.15 -0.08 0.20 -0.04 3.95 3.88 1tt3A4 SER 19 HB3 -0.13 0.06 -0.04 -0.04 3.93 3.78 1tt3A4 CYS 20 H 0.27 0.16 0.10 -0.55 8.50 8.48 1tt3A4 CYS 20 HA 0.07 0.15 0.39 -0.75 4.58 4.44 1tt3A4 CYS 20 HB2 0.13 -0.11 -0.33 -0.04 2.97 2.62 1tt3A4 CYS 20 HB3 0.20 0.07 -0.13 -0.04 2.97 3.07 1tt3A4 ARG 21 H 0.04 0.39 -0.17 -0.55 8.46 8.17 1tt3A4 ARG 21 HA 0.03 0.13 0.84 -0.75 4.34 4.59 1tt3A4 ARG 21 HB2 0.02 -0.09 -0.11 -0.04 1.90 1.67 1tt3A4 ARG 21 HB3 0.02 0.18 0.25 -0.04 1.80 2.20 1tt3A4 ARG 21 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1tt3A4 ARG 21 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.57 1tt3A4 ARG 21 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 1tt3A4 ARG 21 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1tt3A4 SER 22 H 0.03 0.16 -0.06 -0.55 8.46 8.05 1tt3A4 SER 22 HA 0.02 0.02 0.30 -0.75 4.49 4.08 1tt3A4 SER 22 HB2 0.01 -0.03 -0.17 -0.04 3.95 3.72 1tt3A4 SER 22 HB3 0.01 0.23 0.23 -0.04 3.93 4.35 1tt3A4 GLY 23 H 0.03 -0.05 -0.32 -0.55 8.43 7.54 1tt3A4 GLY 23 HA2 0.01 -0.03 0.30 -0.51 4.01 3.79 1tt3A4 GLY 23 HA3 0.01 0.27 0.81 -0.51 4.01 4.59 1tt3A4 LYS 24 H 0.02 0.38 -0.56 -0.55 8.42 7.71 1tt3A4 LYS 24 HA 0.01 0.39 0.88 -0.75 4.32 4.85 1tt3A4 LYS 24 HB2 0.01 0.01 0.06 -0.04 1.87 1.90 1tt3A4 LYS 24 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 1tt3A4 LYS 24 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 1tt3A4 LYS 24 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1tt3A4 LYS 24 HD2 0.01 -0.05 -0.20 -0.04 1.69 1.41 1tt3A4 LYS 24 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1tt3A4 LYS 24 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 1tt3A4 LYS 24 HE3 0.01 -0.00 -0.21 -0.04 2.99 2.74 1tt3A4 CYS 25 H 0.02 1.04 -0.23 -0.55 8.50 8.77 1tt3A4 CYS 25 HA 0.03 0.12 0.07 -0.75 4.58 4.05 1tt3A4 CYS 25 HB2 0.02 -0.06 0.06 -0.04 2.97 2.94 1tt3A4 CYS 25 HB3 0.02 -0.05 -0.17 -0.04 2.97 2.73