============================================================================= 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 19.963 5.142 -4.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A13 CYS 1 HA 0.02 -0.07 0.00 -0.75 4.58 3.78 1tt3A13 CYS 1 HB2 0.02 -0.19 -0.15 -0.04 2.97 2.61 1tt3A13 CYS 1 HB3 0.02 0.04 -0.06 -0.04 2.97 2.93 1tt3A13 LYS 2 H 0.02 -0.20 0.22 -0.55 8.42 7.90 1tt3A13 LYS 2 HA 0.01 0.11 0.67 -0.75 4.32 4.35 1tt3A13 LYS 2 HB2 0.02 0.20 0.03 -0.04 1.87 2.07 1tt3A13 LYS 2 HB3 0.01 -0.18 0.12 -0.04 1.79 1.70 1tt3A13 LYS 2 HG2 0.01 0.10 -0.63 -0.04 1.46 0.91 1tt3A13 LYS 2 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 1tt3A13 LYS 2 HD2 0.01 0.18 0.36 -0.04 1.69 2.19 1tt3A13 LYS 2 HD3 0.01 -0.06 0.07 -0.04 1.68 1.65 1tt3A13 LYS 2 HE2 0.01 -0.09 0.07 -0.04 2.99 2.94 1tt3A13 LYS 2 HE3 0.01 -0.17 0.16 -0.04 2.99 2.94 1tt3A13 GLY 3 H 0.01 0.12 0.13 -0.55 8.43 8.14 1tt3A13 GLY 3 HA2 0.01 0.07 0.56 -0.51 4.01 4.14 1tt3A13 GLY 3 HA3 0.00 0.07 0.32 -0.51 4.01 3.90 1tt3A13 LYS 4 H 0.00 0.12 0.13 -0.55 8.42 8.12 1tt3A13 LYS 4 HA 0.00 0.03 0.45 -0.75 4.32 4.05 1tt3A13 LYS 4 HB2 -0.00 0.12 0.15 -0.04 1.87 2.10 1tt3A13 LYS 4 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.89 1tt3A13 LYS 4 HG2 -0.00 0.17 -0.06 -0.04 1.46 1.52 1tt3A13 LYS 4 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 1tt3A13 LYS 4 HD2 -0.00 -0.07 -0.06 -0.04 1.69 1.52 1tt3A13 LYS 4 HD3 -0.00 0.05 -0.44 -0.04 1.68 1.25 1tt3A13 LYS 4 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1tt3A13 LYS 4 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1tt3A13 GLY 5 H 0.01 0.33 0.11 -0.55 8.43 8.33 1tt3A13 GLY 5 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 1tt3A13 GLY 5 HA3 0.00 0.14 0.78 -0.51 4.01 4.42 1tt3A13 ALA 6 H 0.01 0.34 -0.30 -0.55 8.40 7.91 1tt3A13 ALA 6 HA 0.01 0.12 0.64 -0.75 4.34 4.35 1tt3A13 ALA 6 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1tt3A13 LYS 7 H 0.01 0.07 0.16 -0.55 8.42 8.10 1tt3A13 LYS 7 HA 0.01 0.20 0.44 -0.75 4.32 4.22 1tt3A13 LYS 7 HB2 0.01 0.01 0.00 -0.04 1.87 1.86 1tt3A13 LYS 7 HB3 0.01 -0.00 0.15 -0.04 1.79 1.91 1tt3A13 LYS 7 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 1tt3A13 LYS 7 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 1tt3A13 LYS 7 HD2 0.01 0.02 0.11 -0.04 1.69 1.79 1tt3A13 LYS 7 HD3 0.01 -0.11 0.09 -0.04 1.68 1.63 1tt3A13 LYS 7 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1tt3A13 LYS 7 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1tt3A13 CYS 8 H 0.02 0.41 0.16 -0.55 8.50 8.55 1tt3A13 CYS 8 HA 0.04 0.18 0.58 -0.75 4.58 4.62 1tt3A13 CYS 8 HB2 0.09 -0.11 -0.31 -0.04 2.97 2.60 1tt3A13 CYS 8 HB3 0.04 0.20 -0.48 -0.04 2.97 2.69 1tt3A13 SER 9 H 0.04 0.14 0.05 -0.55 8.46 8.14 1tt3A13 SER 9 HA 0.00 0.17 0.88 -0.75 4.49 4.79 1tt3A13 SER 9 HB2 -0.07 -0.13 -0.08 -0.04 3.95 3.63 1tt3A13 SER 9 HB3 -0.02 0.05 -0.01 -0.04 3.93 3.90 1tt3A13 LYS 10 H 0.00 0.25 0.07 -0.55 8.42 8.18 1tt3A13 LYS 10 HA 0.12 0.05 0.32 -0.75 4.32 4.05 1tt3A13 LYS 10 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 1tt3A13 LYS 10 HB3 0.05 0.06 0.03 -0.04 1.79 1.89 1tt3A13 LYS 10 HG2 0.06 -0.07 -0.03 -0.04 1.46 1.37 1tt3A13 LYS 10 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 1tt3A13 LYS 10 HD2 0.02 0.05 0.01 -0.04 1.69 1.72 1tt3A13 LYS 10 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 1tt3A13 LYS 10 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1tt3A13 LYS 10 HE3 0.02 0.07 -0.02 -0.04 2.99 3.02 1tt3A13 LEU 11 H -0.08 0.07 -0.26 -0.55 8.37 7.55 1tt3A13 LEU 11 HA -0.20 0.19 0.64 -0.75 4.35 4.22 1tt3A13 LEU 11 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.52 1tt3A13 LEU 11 HB3 -0.08 0.03 0.04 -0.04 1.64 1.59 1tt3A13 LEU 11 HG -0.08 0.03 0.06 -0.04 1.64 1.61 1tt3A13 LEU 11 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 1tt3A13 LEU 11 HD23 -0.07 0.01 0.10 -0.04 0.89 0.88 1tt3A13 MET 12 H -0.31 0.43 -0.98 -0.55 8.47 7.06 1tt3A13 MET 12 HA -0.23 0.09 0.37 -0.75 4.52 4.00 1tt3A13 MET 12 HB2 -0.09 -0.14 -0.34 -0.04 2.15 1.54 1tt3A13 MET 12 HB3 -0.06 -0.02 0.10 -0.04 2.03 2.01 1tt3A13 MET 12 HG2 -0.10 0.24 0.27 -0.04 2.63 3.01 1tt3A13 MET 12 HG3 -0.06 -0.05 -0.02 -0.04 2.56 2.39 1tt3A13 MET 12 HE3 -0.05 0.01 -0.02 -0.04 2.10 2.00 1tt3A13 TYR 13 H -0.72 0.16 0.02 -0.55 8.29 7.20 1tt3A13 TYR 13 HA 0.00 -0.07 0.38 -0.75 4.56 4.11 1tt3A13 TYR 13 HB2 0.00 0.07 0.26 -0.04 3.06 3.35 1tt3A13 TYR 13 HB3 0.00 -0.00 0.24 -0.04 2.98 3.18 1tt3A13 TYR 13 HD2 0.00 -0.06 0.08 -0.04 7.15 7.13 1tt3A13 TYR 13 HE2 0.00 -0.02 0.08 -0.04 6.85 6.88 1tt3A13 ASP 14 H 0.07 0.01 0.38 -0.55 8.40 8.32 1tt3A13 ASP 14 HA 0.04 0.18 0.61 -0.75 4.63 4.70 1tt3A13 ASP 14 HB2 0.02 0.00 0.17 -0.04 2.71 2.86 1tt3A13 ASP 14 HB3 0.02 0.03 0.18 -0.04 2.70 2.88 1tt3A13 CYS 15 H 0.08 0.43 -0.64 -0.55 8.50 7.82 1tt3A13 CYS 15 HA 0.03 0.15 0.95 -0.75 4.58 4.95 1tt3A13 CYS 15 HB2 0.03 0.23 -0.54 -0.04 2.97 2.65 1tt3A13 CYS 15 HB3 0.02 -0.03 -0.36 -0.04 2.97 2.55 1tt3A13 CYS 16 H 0.02 0.02 0.19 -0.55 8.50 8.18 1tt3A13 CYS 16 HA 0.02 0.05 0.34 -0.75 4.58 4.24 1tt3A13 CYS 16 HB2 0.01 0.01 -0.04 -0.04 2.97 2.90 1tt3A13 CYS 16 HB3 0.01 -0.01 -0.07 -0.04 2.97 2.85 1tt3A13 THR 17 H 0.01 0.19 -0.54 -0.55 8.28 7.39 1tt3A13 THR 17 HA -0.00 0.22 0.91 -0.75 4.39 4.76 1tt3A13 THR 17 HB 0.00 0.00 -0.03 -0.04 4.32 4.25 1tt3A13 THR 17 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 1tt3A13 GLY 18 H -0.00 0.49 -0.15 -0.55 8.43 8.22 1tt3A13 GLY 18 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.71 1tt3A13 GLY 18 HA3 -0.02 0.11 0.81 -0.51 4.01 4.40 1tt3A13 SER 19 H -0.06 0.13 0.08 -0.55 8.46 8.07 1tt3A13 SER 19 HA 0.00 0.18 0.82 -0.75 4.49 4.74 1tt3A13 SER 19 HB2 -0.83 -0.11 0.21 -0.04 3.95 3.18 1tt3A13 SER 19 HB3 -0.38 0.05 -0.06 -0.04 3.93 3.49 1tt3A13 CYS 20 H 0.12 0.13 0.08 -0.55 8.50 8.28 1tt3A13 CYS 20 HA 0.07 0.16 0.36 -0.75 4.58 4.41 1tt3A13 CYS 20 HB2 0.21 -0.00 -0.41 -0.04 2.97 2.72 1tt3A13 CYS 20 HB3 0.22 0.03 -0.17 -0.04 2.97 3.00 1tt3A13 ARG 21 H 0.03 0.33 -0.15 -0.55 8.46 8.11 1tt3A13 ARG 21 HA 0.01 0.07 0.67 -0.75 4.34 4.34 1tt3A13 ARG 21 HB2 -0.00 -0.04 -0.26 -0.04 1.90 1.56 1tt3A13 ARG 21 HB3 0.00 0.08 0.18 -0.04 1.80 2.02 1tt3A13 ARG 21 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1tt3A13 ARG 21 HG3 -0.01 0.01 0.00 -0.04 1.67 1.62 1tt3A13 ARG 21 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1tt3A13 ARG 21 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1tt3A13 SER 22 H 0.02 0.15 0.03 -0.55 8.46 8.12 1tt3A13 SER 22 HA 0.02 0.03 0.32 -0.75 4.49 4.10 1tt3A13 SER 22 HB2 0.01 0.20 0.30 -0.04 3.95 4.41 1tt3A13 SER 22 HB3 0.01 -0.01 0.18 -0.04 3.93 4.08 1tt3A13 GLY 23 H 0.03 -0.02 -0.25 -0.55 8.43 7.64 1tt3A13 GLY 23 HA2 0.02 0.01 0.31 -0.51 4.01 3.85 1tt3A13 GLY 23 HA3 0.01 0.21 0.67 -0.51 4.01 4.40 1tt3A13 LYS 24 H 0.02 0.33 -0.76 -0.55 8.42 7.45 1tt3A13 LYS 24 HA 0.01 0.17 0.56 -0.75 4.32 4.30 1tt3A13 LYS 24 HB2 0.01 0.04 -0.02 -0.04 1.87 1.87 1tt3A13 LYS 24 HB3 0.01 0.04 -0.15 -0.04 1.79 1.65 1tt3A13 LYS 24 HG2 0.01 0.25 0.01 -0.04 1.46 1.69 1tt3A13 LYS 24 HG3 0.01 -0.04 -0.19 -0.04 1.46 1.19 1tt3A13 LYS 24 HD2 0.01 -0.04 -0.14 -0.04 1.69 1.47 1tt3A13 LYS 24 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1tt3A13 LYS 24 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1tt3A13 LYS 24 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1tt3A13 CYS 25 H 0.02 0.93 -0.24 -0.55 8.50 8.66 1tt3A13 CYS 25 HA 0.03 0.11 0.09 -0.75 4.58 4.06 1tt3A13 CYS 25 HB2 0.01 -0.21 0.22 -0.04 2.97 2.95 1tt3A13 CYS 25 HB3 0.01 -0.07 -0.03 -0.04 2.97 2.84