============================================================================= 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 19.496 4.729 -5.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A1 CYS 1 HA 0.01 -0.01 0.12 -0.75 4.58 3.95 1tt3A1 CYS 1 HB2 0.02 -0.17 -0.15 -0.04 2.97 2.62 1tt3A1 CYS 1 HB3 0.01 0.02 -0.09 -0.04 2.97 2.87 1tt3A1 LYS 2 H 0.01 0.21 0.28 -0.55 8.42 8.36 1tt3A1 LYS 2 HA 0.01 0.18 0.94 -0.75 4.32 4.69 1tt3A1 LYS 2 HB2 0.01 0.05 0.06 -0.04 1.87 1.94 1tt3A1 LYS 2 HB3 0.01 -0.13 0.04 -0.04 1.79 1.67 1tt3A1 LYS 2 HG2 0.00 -0.09 -0.10 -0.04 1.46 1.24 1tt3A1 LYS 2 HG3 0.00 0.14 -0.48 -0.04 1.46 1.08 1tt3A1 LYS 2 HD2 0.00 0.01 -0.08 -0.04 1.69 1.59 1tt3A1 LYS 2 HD3 0.01 0.03 -0.08 -0.04 1.68 1.60 1tt3A1 LYS 2 HE2 -0.01 -0.12 -0.29 -0.04 2.99 2.53 1tt3A1 LYS 2 HE3 -0.00 -0.04 -0.17 -0.04 2.99 2.74 1tt3A1 GLY 3 H 0.01 0.12 0.12 -0.55 8.43 8.12 1tt3A1 GLY 3 HA2 0.01 0.08 0.55 -0.51 4.01 4.14 1tt3A1 GLY 3 HA3 0.01 0.07 0.34 -0.51 4.01 3.91 1tt3A1 LYS 4 H 0.01 0.11 0.13 -0.55 8.42 8.11 1tt3A1 LYS 4 HA 0.01 0.08 0.45 -0.75 4.32 4.11 1tt3A1 LYS 4 HB2 0.01 -0.01 0.09 -0.04 1.87 1.91 1tt3A1 LYS 4 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 1tt3A1 LYS 4 HG2 0.01 0.08 0.05 -0.04 1.46 1.56 1tt3A1 LYS 4 HG3 0.01 -0.09 0.06 -0.04 1.46 1.39 1tt3A1 LYS 4 HD2 0.00 -0.08 0.11 -0.04 1.69 1.69 1tt3A1 LYS 4 HD3 0.00 0.02 0.05 -0.04 1.68 1.72 1tt3A1 LYS 4 HE2 0.00 0.08 0.05 -0.04 2.99 3.08 1tt3A1 LYS 4 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1tt3A1 GLY 5 H 0.01 0.70 0.05 -0.55 8.43 8.64 1tt3A1 GLY 5 HA2 0.01 0.02 0.26 -0.51 4.01 3.78 1tt3A1 GLY 5 HA3 0.01 0.11 0.59 -0.51 4.01 4.21 1tt3A1 ALA 6 H 0.01 0.29 -0.60 -0.55 8.40 7.55 1tt3A1 ALA 6 HA 0.00 0.11 0.62 -0.75 4.34 4.32 1tt3A1 ALA 6 HB3 0.00 0.05 0.03 -0.04 1.41 1.46 1tt3A1 LYS 7 H 0.00 0.08 0.15 -0.55 8.42 8.09 1tt3A1 LYS 7 HA -0.00 0.16 0.43 -0.75 4.32 4.15 1tt3A1 LYS 7 HB2 -0.01 0.05 0.09 -0.04 1.87 1.97 1tt3A1 LYS 7 HB3 -0.00 -0.00 0.17 -0.04 1.79 1.91 1tt3A1 LYS 7 HG2 -0.00 0.00 -0.12 -0.04 1.46 1.30 1tt3A1 LYS 7 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.39 1tt3A1 LYS 7 HD2 -0.00 0.01 0.13 -0.04 1.69 1.79 1tt3A1 LYS 7 HD3 0.00 -0.09 0.06 -0.04 1.68 1.61 1tt3A1 LYS 7 HE2 -0.00 0.04 0.00 -0.04 2.99 2.99 1tt3A1 LYS 7 HE3 -0.00 0.02 0.00 -0.04 2.99 2.96 1tt3A1 CYS 8 H -0.00 0.32 0.16 -0.55 8.50 8.42 1tt3A1 CYS 8 HA 0.01 0.29 0.67 -0.75 4.58 4.79 1tt3A1 CYS 8 HB2 0.03 -0.18 -0.11 -0.04 2.97 2.67 1tt3A1 CYS 8 HB3 0.02 0.09 -0.68 -0.04 2.97 2.36 1tt3A1 SER 9 H -0.02 0.13 -0.04 -0.55 8.46 7.98 1tt3A1 SER 9 HA -0.08 0.27 0.79 -0.75 4.49 4.71 1tt3A1 SER 9 HB2 -0.07 -0.10 -0.03 -0.04 3.95 3.71 1tt3A1 SER 9 HB3 -0.19 -0.28 0.22 -0.04 3.93 3.65 1tt3A1 LYS 10 H -0.09 0.29 0.06 -0.55 8.42 8.12 1tt3A1 LYS 10 HA -0.11 0.06 0.41 -0.75 4.32 3.93 1tt3A1 LYS 10 HB2 -0.03 0.10 0.07 -0.04 1.87 1.96 1tt3A1 LYS 10 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1tt3A1 LYS 10 HG2 -0.03 0.08 0.00 -0.04 1.46 1.47 1tt3A1 LYS 10 HG3 -0.05 -0.04 0.09 -0.04 1.46 1.41 1tt3A1 LYS 10 HD2 -0.10 -0.29 0.01 -0.04 1.69 1.26 1tt3A1 LYS 10 HD3 -0.09 0.12 -0.36 -0.04 1.68 1.31 1tt3A1 LYS 10 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.92 1tt3A1 LYS 10 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1tt3A1 LEU 11 H -0.25 -0.08 -0.61 -0.55 8.37 6.89 1tt3A1 LEU 11 HA -0.24 0.28 0.86 -0.75 4.35 4.50 1tt3A1 LEU 11 HB2 -0.11 -0.09 -0.01 -0.04 1.64 1.39 1tt3A1 LEU 11 HB3 -0.10 0.05 0.06 -0.04 1.64 1.62 1tt3A1 LEU 11 HG -0.06 0.00 -0.13 -0.04 1.64 1.41 1tt3A1 LEU 11 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.84 1tt3A1 LEU 11 HD23 -0.03 0.02 0.08 -0.04 0.89 0.93 1tt3A1 MET 12 H -0.60 0.14 -0.10 -0.55 8.47 7.36 1tt3A1 MET 12 HA -0.12 0.24 0.73 -0.75 4.52 4.62 1tt3A1 MET 12 HB2 -0.11 -0.16 -0.01 -0.04 2.15 1.83 1tt3A1 MET 12 HB3 -0.05 0.08 -0.00 -0.04 2.03 2.02 1tt3A1 MET 12 HG2 -0.06 0.04 -0.10 -0.04 2.63 2.47 1tt3A1 MET 12 HG3 -0.09 0.37 -0.40 -0.04 2.56 2.39 1tt3A1 MET 12 HE3 -0.06 0.04 -0.08 -0.04 2.10 1.97 1tt3A1 TYR 13 H -0.45 0.35 0.35 -0.55 8.29 7.99 1tt3A1 TYR 13 HA 0.00 -0.20 0.40 -0.75 4.56 4.00 1tt3A1 TYR 13 HB2 0.00 0.29 0.31 -0.04 3.06 3.62 1tt3A1 TYR 13 HB3 0.00 -0.07 0.28 -0.04 2.98 3.15 1tt3A1 TYR 13 HD2 0.00 -0.05 -0.13 -0.04 7.15 6.94 1tt3A1 TYR 13 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 1tt3A1 ASP 14 H -0.01 -0.05 -0.14 -0.55 8.40 7.65 1tt3A1 ASP 14 HA 0.04 0.24 0.41 -0.75 4.63 4.56 1tt3A1 ASP 14 HB2 -0.01 -0.11 0.01 -0.04 2.71 2.56 1tt3A1 ASP 14 HB3 0.01 0.03 0.14 -0.04 2.70 2.83 1tt3A1 CYS 15 H 0.07 0.72 -0.41 -0.55 8.50 8.32 1tt3A1 CYS 15 HA 0.02 0.16 0.82 -0.75 4.58 4.83 1tt3A1 CYS 15 HB2 0.05 0.33 -0.58 -0.04 2.97 2.73 1tt3A1 CYS 15 HB3 0.03 -0.04 -0.38 -0.04 2.97 2.53 1tt3A1 CYS 16 H 0.02 0.36 0.23 -0.55 8.50 8.55 1tt3A1 CYS 16 HA 0.01 0.03 0.28 -0.75 4.58 4.14 1tt3A1 CYS 16 HB2 0.01 -0.07 -0.04 -0.04 2.97 2.83 1tt3A1 CYS 16 HB3 0.01 -0.02 -0.08 -0.04 2.97 2.84 1tt3A1 THR 17 H 0.01 0.06 -0.48 -0.55 8.28 7.32 1tt3A1 THR 17 HA 0.01 0.22 0.93 -0.75 4.39 4.80 1tt3A1 THR 17 HB 0.01 0.01 -0.08 -0.04 4.32 4.21 1tt3A1 THR 17 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 1tt3A1 GLY 18 H 0.02 0.51 -0.01 -0.55 8.43 8.40 1tt3A1 GLY 18 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 1tt3A1 GLY 18 HA3 0.01 0.11 0.83 -0.51 4.01 4.46 1tt3A1 SER 19 H 0.02 0.16 0.13 -0.55 8.46 8.23 1tt3A1 SER 19 HA 0.12 0.20 0.85 -0.75 4.49 4.91 1tt3A1 SER 19 HB2 -0.02 0.00 0.04 -0.04 3.95 3.93 1tt3A1 SER 19 HB3 0.09 -0.05 0.16 -0.04 3.93 4.10 1tt3A1 CYS 20 H 0.28 0.11 0.10 -0.55 8.50 8.44 1tt3A1 CYS 20 HA 0.06 0.07 0.20 -0.75 4.58 4.16 1tt3A1 CYS 20 HB2 0.05 -0.26 -0.14 -0.04 2.97 2.58 1tt3A1 CYS 20 HB3 0.14 0.11 -0.04 -0.04 2.97 3.14 1tt3A1 ARG 21 H 0.03 0.21 -0.16 -0.55 8.46 7.98 1tt3A1 ARG 21 HA 0.03 0.09 0.69 -0.75 4.34 4.39 1tt3A1 ARG 21 HB2 0.02 -0.00 -0.17 -0.04 1.90 1.71 1tt3A1 ARG 21 HB3 0.02 0.18 0.22 -0.04 1.80 2.18 1tt3A1 ARG 21 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1tt3A1 ARG 21 HG3 0.02 -0.03 0.05 -0.04 1.67 1.66 1tt3A1 ARG 21 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1tt3A1 ARG 21 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1tt3A1 SER 22 H 0.02 0.16 0.02 -0.55 8.46 8.12 1tt3A1 SER 22 HA 0.01 0.04 0.32 -0.75 4.49 4.11 1tt3A1 SER 22 HB2 0.01 -0.02 -0.35 -0.04 3.95 3.55 1tt3A1 SER 22 HB3 0.01 0.10 0.32 -0.04 3.93 4.32 1tt3A1 GLY 23 H 0.01 -0.02 -0.24 -0.55 8.43 7.64 1tt3A1 GLY 23 HA2 0.00 -0.08 0.26 -0.51 4.01 3.69 1tt3A1 GLY 23 HA3 0.00 0.25 0.66 -0.51 4.01 4.42 1tt3A1 LYS 24 H 0.01 0.37 -0.80 -0.55 8.42 7.44 1tt3A1 LYS 24 HA 0.01 0.20 0.56 -0.75 4.32 4.33 1tt3A1 LYS 24 HB2 0.01 0.05 -0.04 -0.04 1.87 1.84 1tt3A1 LYS 24 HB3 0.01 0.01 -0.16 -0.04 1.79 1.61 1tt3A1 LYS 24 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 1tt3A1 LYS 24 HG3 0.00 0.06 -0.40 -0.04 1.46 1.08 1tt3A1 LYS 24 HD2 0.00 -0.03 -0.16 -0.04 1.69 1.46 1tt3A1 LYS 24 HD3 0.00 -0.17 -0.60 -0.04 1.68 0.87 1tt3A1 LYS 24 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1tt3A1 LYS 24 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 1tt3A1 CYS 25 H 0.01 1.18 -0.10 -0.55 8.50 9.04 1tt3A1 CYS 25 HA 0.03 -0.01 0.03 -0.75 4.58 3.88 1tt3A1 CYS 25 HB2 0.01 0.10 0.10 -0.04 2.97 3.14 1tt3A1 CYS 25 HB3 0.02 -0.07 -0.15 -0.04 2.97 2.73