============================================================================= 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 19.821 4.817 -4.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tt3A18 CYS 1 HA 0.01 0.00 0.09 -0.75 4.58 3.94 1tt3A18 CYS 1 HB2 0.02 -0.21 -0.23 -0.04 2.97 2.51 1tt3A18 CYS 1 HB3 0.02 0.05 -0.11 -0.04 2.97 2.89 1tt3A18 LYS 2 H 0.02 0.19 0.16 -0.55 8.42 8.23 1tt3A18 LYS 2 HA 0.01 0.15 0.84 -0.75 4.32 4.57 1tt3A18 LYS 2 HB2 0.01 0.12 0.06 -0.04 1.87 2.03 1tt3A18 LYS 2 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 1tt3A18 LYS 2 HG2 0.01 -0.05 0.09 -0.04 1.46 1.48 1tt3A18 LYS 2 HG3 0.01 0.24 -0.25 -0.04 1.46 1.42 1tt3A18 LYS 2 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 1tt3A18 LYS 2 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1tt3A18 LYS 2 HE2 0.01 0.09 -0.15 -0.04 2.99 2.89 1tt3A18 LYS 2 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1tt3A18 GLY 3 H 0.01 0.16 0.10 -0.55 8.43 8.15 1tt3A18 GLY 3 HA2 0.01 -0.04 0.35 -0.51 4.01 3.83 1tt3A18 GLY 3 HA3 0.01 0.10 0.29 -0.51 4.01 3.89 1tt3A18 LYS 4 H 0.01 0.09 0.11 -0.55 8.42 8.08 1tt3A18 LYS 4 HA 0.01 -0.09 0.36 -0.75 4.32 3.85 1tt3A18 LYS 4 HB2 0.00 0.12 -0.01 -0.04 1.87 1.94 1tt3A18 LYS 4 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1tt3A18 LYS 4 HG2 0.00 -0.01 0.12 -0.04 1.46 1.53 1tt3A18 LYS 4 HG3 0.00 -0.06 0.16 -0.04 1.46 1.53 1tt3A18 LYS 4 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 1tt3A18 LYS 4 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 1tt3A18 LYS 4 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 1tt3A18 LYS 4 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1tt3A18 GLY 5 H 0.01 0.28 0.08 -0.55 8.43 8.25 1tt3A18 GLY 5 HA2 0.01 0.01 0.26 -0.51 4.01 3.77 1tt3A18 GLY 5 HA3 0.01 0.15 0.81 -0.51 4.01 4.47 1tt3A18 ALA 6 H 0.01 0.36 -0.06 -0.55 8.40 8.16 1tt3A18 ALA 6 HA 0.01 0.16 0.65 -0.75 4.34 4.41 1tt3A18 ALA 6 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1tt3A18 LYS 7 H 0.01 0.09 0.12 -0.55 8.42 8.09 1tt3A18 LYS 7 HA 0.01 0.11 0.44 -0.75 4.32 4.13 1tt3A18 LYS 7 HB2 0.00 0.04 0.04 -0.04 1.87 1.91 1tt3A18 LYS 7 HB3 0.00 0.01 0.14 -0.04 1.79 1.90 1tt3A18 LYS 7 HG2 0.00 0.03 0.00 -0.04 1.46 1.46 1tt3A18 LYS 7 HG3 0.01 -0.06 0.06 -0.04 1.46 1.42 1tt3A18 LYS 7 HD2 0.01 -0.01 -0.22 -0.04 1.69 1.43 1tt3A18 LYS 7 HD3 0.01 0.04 -0.65 -0.04 1.68 1.04 1tt3A18 LYS 7 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.88 1tt3A18 LYS 7 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.91 1tt3A18 CYS 8 H 0.01 0.43 0.25 -0.55 8.50 8.65 1tt3A18 CYS 8 HA 0.04 0.19 0.67 -0.75 4.58 4.72 1tt3A18 CYS 8 HB2 0.06 -0.09 -0.33 -0.04 2.97 2.57 1tt3A18 CYS 8 HB3 0.03 -0.00 -0.83 -0.04 2.97 2.13 1tt3A18 SER 9 H 0.05 0.13 -0.06 -0.55 8.46 8.03 1tt3A18 SER 9 HA -0.03 0.27 0.85 -0.75 4.49 4.82 1tt3A18 SER 9 HB2 -0.10 -0.19 0.05 -0.04 3.95 3.67 1tt3A18 SER 9 HB3 -0.04 0.20 -0.05 -0.04 3.93 4.01 1tt3A18 LYS 10 H -0.03 0.32 0.03 -0.55 8.42 8.18 1tt3A18 LYS 10 HA 0.05 0.04 0.38 -0.75 4.32 4.03 1tt3A18 LYS 10 HB2 -0.04 0.02 0.07 -0.04 1.87 1.88 1tt3A18 LYS 10 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 1tt3A18 LYS 10 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 1tt3A18 LYS 10 HG3 0.02 -0.09 -0.01 -0.04 1.46 1.34 1tt3A18 LYS 10 HD2 -0.02 -0.07 0.10 -0.04 1.69 1.66 1tt3A18 LYS 10 HD3 -0.00 0.06 0.03 -0.04 1.68 1.72 1tt3A18 LYS 10 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1tt3A18 LYS 10 HE3 -0.01 0.05 0.11 -0.04 2.99 3.10 1tt3A18 LEU 11 H -0.14 0.08 -0.21 -0.55 8.37 7.55 1tt3A18 LEU 11 HA -0.30 0.23 0.73 -0.75 4.35 4.25 1tt3A18 LEU 11 HB2 -0.09 -0.05 0.06 -0.04 1.64 1.51 1tt3A18 LEU 11 HB3 -0.10 0.03 0.17 -0.04 1.64 1.69 1tt3A18 LEU 11 HG -0.06 0.00 0.04 -0.04 1.64 1.58 1tt3A18 LEU 11 HD13 -0.10 0.02 0.02 -0.04 0.93 0.82 1tt3A18 LEU 11 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.77 1tt3A18 MET 12 H -0.74 0.29 -0.58 -0.55 8.47 6.90 1tt3A18 MET 12 HA -0.18 0.13 0.41 -0.75 4.52 4.12 1tt3A18 MET 12 HB2 -0.12 -0.17 -0.44 -0.04 2.15 1.38 1tt3A18 MET 12 HB3 -0.07 -0.06 -0.15 -0.04 2.03 1.71 1tt3A18 MET 12 HG2 -0.05 0.00 0.07 -0.04 2.63 2.61 1tt3A18 MET 12 HG3 -0.08 0.28 0.21 -0.04 2.56 2.92 1tt3A18 MET 12 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.94 1tt3A18 TYR 13 H -0.30 0.68 0.24 -0.55 8.29 8.36 1tt3A18 TYR 13 HA 0.00 -0.15 0.39 -0.75 4.56 4.04 1tt3A18 TYR 13 HB2 0.00 0.29 0.19 -0.04 3.06 3.50 1tt3A18 TYR 13 HB3 0.00 0.01 0.32 -0.04 2.98 3.27 1tt3A18 TYR 13 HD2 0.00 -0.10 0.03 -0.04 7.15 7.04 1tt3A18 TYR 13 HE2 0.00 -0.05 0.06 -0.04 6.85 6.83 1tt3A18 ASP 14 H 0.04 -0.06 -0.12 -0.55 8.40 7.71 1tt3A18 ASP 14 HA 0.04 0.23 0.40 -0.75 4.63 4.55 1tt3A18 ASP 14 HB2 0.00 -0.08 0.00 -0.04 2.71 2.60 1tt3A18 ASP 14 HB3 0.02 0.01 0.13 -0.04 2.70 2.81 1tt3A18 CYS 15 H 0.07 0.79 -0.42 -0.55 8.50 8.39 1tt3A18 CYS 15 HA 0.03 0.28 0.90 -0.75 4.58 5.03 1tt3A18 CYS 15 HB2 0.04 0.28 -0.62 -0.04 2.97 2.62 1tt3A18 CYS 15 HB3 0.02 -0.05 -0.31 -0.04 2.97 2.59 1tt3A18 CYS 16 H 0.02 0.17 -0.02 -0.55 8.50 8.12 1tt3A18 CYS 16 HA 0.01 0.07 0.24 -0.75 4.58 4.15 1tt3A18 CYS 16 HB2 0.01 -0.11 -0.22 -0.04 2.97 2.60 1tt3A18 CYS 16 HB3 0.01 0.03 -0.11 -0.04 2.97 2.86 1tt3A18 THR 17 H 0.01 0.00 -0.51 -0.55 8.28 7.23 1tt3A18 THR 17 HA 0.00 0.24 0.94 -0.75 4.39 4.82 1tt3A18 THR 17 HB 0.00 0.02 -0.05 -0.04 4.32 4.25 1tt3A18 THR 17 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 1tt3A18 GLY 18 H 0.00 0.50 -0.01 -0.55 8.43 8.38 1tt3A18 GLY 18 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 1tt3A18 GLY 18 HA3 -0.01 0.11 0.84 -0.51 4.01 4.44 1tt3A18 SER 19 H -0.03 0.16 0.11 -0.55 8.46 8.16 1tt3A18 SER 19 HA 0.07 0.17 0.77 -0.75 4.49 4.75 1tt3A18 SER 19 HB2 -0.40 -0.12 0.22 -0.04 3.95 3.62 1tt3A18 SER 19 HB3 -0.28 0.08 -0.09 -0.04 3.93 3.61 1tt3A18 CYS 20 H 0.24 0.14 0.10 -0.55 8.50 8.42 1tt3A18 CYS 20 HA 0.07 0.05 0.20 -0.75 4.58 4.16 1tt3A18 CYS 20 HB2 0.15 -0.10 -0.32 -0.04 2.97 2.66 1tt3A18 CYS 20 HB3 0.20 0.08 -0.04 -0.04 2.97 3.17 1tt3A18 ARG 21 H 0.03 0.21 -0.15 -0.55 8.46 8.00 1tt3A18 ARG 21 HA 0.01 0.08 0.68 -0.75 4.34 4.36 1tt3A18 ARG 21 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 1tt3A18 ARG 21 HB3 0.01 0.01 0.17 -0.04 1.80 1.94 1tt3A18 ARG 21 HG2 -0.00 0.10 0.12 -0.04 1.67 1.85 1tt3A18 ARG 21 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.58 1tt3A18 ARG 21 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1tt3A18 ARG 21 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 1tt3A18 SER 22 H 0.02 0.16 0.04 -0.55 8.46 8.14 1tt3A18 SER 22 HA 0.01 0.04 0.33 -0.75 4.49 4.11 1tt3A18 SER 22 HB2 0.01 0.05 -0.48 -0.04 3.95 3.49 1tt3A18 SER 22 HB3 0.01 0.04 0.31 -0.04 3.93 4.24 1tt3A18 GLY 23 H 0.03 -0.04 -0.29 -0.55 8.43 7.58 1tt3A18 GLY 23 HA2 0.02 -0.04 0.29 -0.51 4.01 3.77 1tt3A18 GLY 23 HA3 0.01 0.26 0.75 -0.51 4.01 4.52 1tt3A18 LYS 24 H 0.02 0.39 -0.58 -0.55 8.42 7.70 1tt3A18 LYS 24 HA 0.02 0.25 0.85 -0.75 4.32 4.68 1tt3A18 LYS 24 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 1tt3A18 LYS 24 HB3 0.01 0.03 -0.13 -0.04 1.79 1.67 1tt3A18 LYS 24 HG2 0.01 0.18 -0.45 -0.04 1.46 1.16 1tt3A18 LYS 24 HG3 0.01 -0.11 -0.21 -0.04 1.46 1.10 1tt3A18 LYS 24 HD2 0.01 -0.09 -0.04 -0.04 1.69 1.53 1tt3A18 LYS 24 HD3 0.01 0.02 0.07 -0.04 1.68 1.73 1tt3A18 LYS 24 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1tt3A18 LYS 24 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 1tt3A18 CYS 25 H 0.02 0.91 -0.16 -0.55 8.50 8.72 1tt3A18 CYS 25 HA 0.03 0.09 0.03 -0.75 4.58 3.98 1tt3A18 CYS 25 HB2 0.02 -0.07 -0.00 -0.04 2.97 2.87 1tt3A18 CYS 25 HB3 0.02 -0.01 -0.16 -0.04 2.97 2.78