============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 4 0.840 -2.759 -19.823 -8.285 -99.200 -91.000 PHE 8 1.000 -17.707 -15.020 -11.099 -99.200 -91.000 TYR 15 0.840 -5.531 -10.919 -13.436 -99.200 -91.000 TRP 19 1.040 -0.973 -9.436 -4.982 -99.200 -91.000 TRP6 19 1.020 -1.329 -7.603 -6.493 -99.200 -91.000 HIS 24 0.900 -10.622 -10.057 -13.093 -99.200 -91.000 HIS 28 0.900 -16.291 -11.252 -12.829 -99.200 -91.000 PHE 34 1.000 -5.578 -8.956 1.712 -99.200 -91.000 PHE 45 1.000 -7.494 0.142 1.664 -99.200 -91.000 HIS 49 0.900 -0.615 -3.883 -4.459 -99.200 -91.000 HIS 50 0.900 -4.461 -2.281 -4.429 -99.200 -91.000 HIS 54 0.900 -5.753 3.096 4.395 -99.200 -91.000 HIS 58 0.900 -4.728 4.418 9.397 -99.200 -91.000 PHE 64 1.000 6.963 7.258 -1.442 -99.200 -91.000 PHE 75 1.000 3.810 14.921 -5.326 -99.200 -91.000 HIS 84 0.900 4.947 17.642 -9.149 -99.200 -91.000 PHE 85 1.000 10.544 14.847 -12.815 -99.200 -91.000 PHE 88 1.000 3.012 20.585 -11.369 -99.200 -91.000 HIS 89 0.900 9.672 19.465 -11.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tf3A1 MET 1 H -0.11 0.00 0.01 -0.55 8.47 7.82 1tf3A1 MET 1 HA -0.06 -0.02 0.11 -0.75 4.52 3.80 1tf3A1 MET 1 HB2 -0.03 0.01 0.02 -0.04 2.15 2.11 1tf3A1 MET 1 HB3 -0.03 0.01 0.03 -0.04 2.03 2.00 1tf3A1 MET 1 HG2 -0.02 0.02 -0.02 -0.04 2.63 2.57 1tf3A1 MET 1 HG3 -0.02 -0.04 0.01 -0.04 2.56 2.46 1tf3A1 MET 1 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.03 1tf3A1 LYS 11 H -0.10 0.17 0.02 -0.55 8.42 7.95 1tf3A1 LYS 11 HA -0.05 0.14 0.52 -0.75 4.32 4.18 1tf3A1 LYS 11 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1tf3A1 LYS 11 HB3 -0.01 -0.03 0.18 -0.04 1.79 1.88 1tf3A1 LYS 11 HG2 0.15 -0.02 -0.23 -0.04 1.46 1.32 1tf3A1 LYS 11 HG3 0.04 0.05 -0.04 -0.04 1.46 1.47 1tf3A1 LYS 11 HD2 0.07 0.02 -0.00 -0.04 1.69 1.74 1tf3A1 LYS 11 HD3 0.21 -0.03 0.01 -0.04 1.68 1.83 1tf3A1 LYS 11 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 1tf3A1 LYS 11 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1tf3A1 ARG 12 H -0.08 0.36 0.13 -0.55 8.46 8.32 1tf3A1 ARG 12 HA -0.20 -0.11 0.31 -0.75 4.34 3.59 1tf3A1 ARG 12 HB2 -0.08 0.07 0.07 -0.04 1.90 1.92 1tf3A1 ARG 12 HB3 -0.10 -0.05 -0.24 -0.04 1.80 1.37 1tf3A1 ARG 12 HG2 -0.09 0.08 -0.13 -0.04 1.67 1.48 1tf3A1 ARG 12 HG3 -0.10 -0.08 -0.33 -0.04 1.67 1.12 1tf3A1 ARG 12 HD2 -0.11 -0.13 -0.32 -0.04 3.22 2.62 1tf3A1 ARG 12 HD3 -0.07 0.10 0.03 -0.04 3.22 3.23 1tf3A1 TYR 13 H -0.22 -0.01 0.36 -0.55 8.29 7.86 1tf3A1 TYR 13 HA -0.03 0.13 0.49 -0.75 4.56 4.40 1tf3A1 TYR 13 HB2 -0.01 -0.21 0.12 -0.04 3.06 2.93 1tf3A1 TYR 13 HB3 -0.01 0.11 0.03 -0.04 2.98 3.07 1tf3A1 TYR 13 HD2 -0.01 -0.06 -0.06 -0.04 7.15 6.98 1tf3A1 TYR 13 HE2 0.00 -0.05 0.08 -0.04 6.85 6.84 1tf3A1 ILE 14 H 0.07 0.16 0.18 -0.55 8.25 8.11 1tf3A1 ILE 14 HA -0.04 0.17 0.75 -0.75 4.18 4.30 1tf3A1 ILE 14 HB -0.01 -0.02 0.01 -0.04 1.89 1.83 1tf3A1 ILE 14 HG12 -0.03 -0.00 -0.20 -0.04 1.49 1.22 1tf3A1 ILE 14 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 1tf3A1 ILE 14 HG23 -0.04 0.05 -0.12 -0.04 0.93 0.79 1tf3A1 ILE 14 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.77 1tf3A1 CYS 15 H -0.04 0.78 0.23 -0.55 8.50 8.92 1tf3A1 CYS 15 HA 0.08 -0.04 0.37 -0.75 4.58 4.23 1tf3A1 CYS 15 HB2 -0.02 0.02 0.04 -0.04 2.97 2.97 1tf3A1 CYS 15 HB3 0.04 0.01 0.07 -0.04 2.97 3.05 1tf3A1 SER 16 H -0.05 0.13 0.14 -0.55 8.46 8.14 1tf3A1 SER 16 HA -0.18 0.10 0.34 -0.75 4.49 4.00 1tf3A1 SER 16 HB2 -0.84 -0.00 0.06 -0.04 3.95 3.12 1tf3A1 SER 16 HB3 -0.38 0.05 0.08 -0.04 3.93 3.64 1tf3A1 PHE 17 H -0.23 0.05 -0.36 -0.55 8.34 7.24 1tf3A1 PHE 17 HA -0.08 0.12 0.50 -0.75 4.62 4.42 1tf3A1 PHE 17 HB2 -0.32 -0.02 0.11 -0.04 3.15 2.88 1tf3A1 PHE 17 HB3 -0.15 0.03 0.12 -0.04 3.06 3.02 1tf3A1 PHE 17 HD2 -0.34 -0.01 0.00 -0.04 7.28 6.89 1tf3A1 PHE 17 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.28 1tf3A1 PHE 17 HZ -0.03 0.06 -0.07 -0.04 7.32 7.24 1tf3A1 ALA 18 H -0.06 0.68 -0.04 -0.55 8.40 8.43 1tf3A1 ALA 18 HA -0.01 0.13 0.26 -0.75 4.34 3.96 1tf3A1 ALA 18 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1tf3A1 ASP 19 H 0.05 0.08 -0.15 -0.55 8.40 7.82 1tf3A1 ASP 19 HA 0.03 0.04 0.34 -0.75 4.63 4.28 1tf3A1 ASP 19 HB2 0.08 0.01 0.02 -0.04 2.71 2.78 1tf3A1 ASP 19 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 1tf3A1 CYS 20 H 0.11 0.61 -0.18 -0.55 8.50 8.50 1tf3A1 CYS 20 HA 0.13 0.02 0.38 -0.75 4.58 4.35 1tf3A1 CYS 20 HB2 0.27 0.01 0.12 -0.04 2.97 3.33 1tf3A1 CYS 20 HB3 0.19 -0.01 -0.01 -0.04 2.97 3.10 1tf3A1 GLY 21 H 0.03 0.60 -0.20 -0.55 8.43 8.32 1tf3A1 GLY 21 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 1tf3A1 GLY 21 HA3 -0.01 0.07 0.33 -0.51 4.01 3.88 1tf3A1 ALA 22 H -0.03 -0.00 -0.46 -0.55 8.40 7.36 1tf3A1 ALA 22 HA -0.29 0.14 0.57 -0.75 4.34 4.00 1tf3A1 ALA 22 HB3 -0.35 -0.00 0.00 -0.04 1.41 1.02 1tf3A1 ALA 23 H -0.71 0.32 0.19 -0.55 8.40 7.65 1tf3A1 ALA 23 HA -0.20 0.18 0.76 -0.75 4.34 4.32 1tf3A1 ALA 23 HB3 -0.15 0.03 -0.28 -0.04 1.41 0.97 1tf3A1 TYR 24 H 0.01 0.47 0.17 -0.55 8.29 8.39 1tf3A1 TYR 24 HA -0.12 0.24 0.80 -0.75 4.56 4.72 1tf3A1 TYR 24 HB2 -0.18 -0.04 -0.13 -0.04 3.06 2.67 1tf3A1 TYR 24 HB3 -0.22 -0.04 0.07 -0.04 2.98 2.75 1tf3A1 TYR 24 HD2 -0.12 -0.01 -0.12 -0.04 7.15 6.87 1tf3A1 TYR 24 HE2 -0.31 0.02 -0.08 -0.04 6.85 6.43 1tf3A1 ASN 25 H -0.05 0.15 0.20 -0.55 8.53 8.28 1tf3A1 ASN 25 HA -0.74 0.04 0.50 -0.75 4.76 3.81 1tf3A1 ASN 25 HB2 -0.20 0.00 -0.43 -0.04 2.88 2.21 1tf3A1 ASN 25 HB3 -0.18 0.11 0.13 -0.04 2.79 2.81 1tf3A1 ASN 25 HD21 -0.60 -0.06 0.06 -0.04 7.03 6.39 1tf3A1 ASN 25 HD22 -0.38 -0.02 -0.00 -0.04 7.74 7.30 1tf3A1 LYS 26 H -0.18 0.66 -0.29 -0.55 8.42 8.06 1tf3A1 LYS 26 HA -0.09 0.11 0.59 -0.75 4.32 4.17 1tf3A1 LYS 26 HB2 -0.64 0.03 0.17 -0.04 1.87 1.39 1tf3A1 LYS 26 HB3 -0.82 -0.13 0.07 -0.04 1.79 0.87 1tf3A1 LYS 26 HG2 -0.10 0.11 0.09 -0.04 1.46 1.53 1tf3A1 LYS 26 HG3 -0.01 0.03 0.07 -0.04 1.46 1.50 1tf3A1 LYS 26 HD2 0.26 -0.07 0.05 -0.04 1.69 1.90 1tf3A1 LYS 26 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1tf3A1 LYS 26 HE2 0.10 0.03 0.01 -0.04 2.99 3.09 1tf3A1 LYS 26 HE3 0.06 0.05 0.01 -0.04 2.99 3.07 1tf3A1 ASN 27 H 0.08 0.31 0.25 -0.55 8.53 8.63 1tf3A1 ASN 27 HA 0.13 0.09 0.30 -0.75 4.76 4.52 1tf3A1 ASN 27 HB2 0.19 0.12 0.17 -0.04 2.88 3.32 1tf3A1 ASN 27 HB3 0.19 -0.05 0.17 -0.04 2.79 3.06 1tf3A1 ASN 27 HD21 0.06 0.04 0.04 -0.04 7.03 7.12 1tf3A1 ASN 27 HD22 0.06 0.05 -0.00 -0.04 7.74 7.80 1tf3A1 TRP 28 H 0.24 0.12 -0.10 -0.55 7.97 7.67 1tf3A1 TRP 28 HA 0.15 0.14 0.41 -0.75 4.62 4.57 1tf3A1 TRP 28 HB2 -0.07 -0.07 0.14 -0.04 3.23 3.19 1tf3A1 TRP 28 HB3 0.01 0.03 0.15 -0.04 3.23 3.38 1tf3A1 TRP 28 HD1 0.03 0.03 0.04 -0.04 7.22 7.28 1tf3A1 TRP 28 HE1 0.00 0.08 0.02 -0.04 10.20 10.27 1tf3A1 TRP 28 HE3 -0.10 0.01 -0.36 -0.04 7.59 7.10 1tf3A1 TRP 28 HZ2 -0.03 0.07 0.01 -0.04 7.44 7.45 1tf3A1 TRP 28 HZ3 0.11 0.06 -0.05 -0.04 7.13 7.20 1tf3A1 TRP 28 HH2 0.09 0.07 -0.01 -0.04 7.19 7.30 1tf3A1 LYS 29 H -1.29 0.13 -0.38 -0.55 8.42 6.32 1tf3A1 LYS 29 HA -0.67 0.05 0.41 -0.75 4.32 3.36 1tf3A1 LYS 29 HB2 -2.40 -0.09 0.10 -0.04 1.87 -0.56 1tf3A1 LYS 29 HB3 -0.82 0.07 0.06 -0.04 1.79 1.05 1tf3A1 LYS 29 HG2 -0.92 -0.03 0.04 -0.04 1.46 0.51 1tf3A1 LYS 29 HG3 -0.74 0.04 0.03 -0.04 1.46 0.74 1tf3A1 LYS 29 HD2 -0.63 0.06 -0.03 -0.04 1.69 1.05 1tf3A1 LYS 29 HD3 -1.33 -0.01 -0.25 -0.04 1.68 0.05 1tf3A1 LYS 29 HE2 -0.19 0.02 -0.00 -0.04 2.99 2.78 1tf3A1 LYS 29 HE3 -0.62 0.05 -0.02 -0.04 2.99 2.35 1tf3A1 LEU 30 H -0.27 0.57 -0.09 -0.55 8.37 8.03 1tf3A1 LEU 30 HA -0.05 0.05 0.32 -0.75 4.35 3.93 1tf3A1 LEU 30 HB2 0.08 -0.04 -0.09 -0.04 1.64 1.54 1tf3A1 LEU 30 HB3 0.09 0.07 -0.02 -0.04 1.64 1.73 1tf3A1 LEU 30 HG 0.24 -0.02 -0.13 -0.04 1.64 1.68 1tf3A1 LEU 30 HD13 0.13 0.01 -0.35 -0.04 0.93 0.69 1tf3A1 LEU 30 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.88 1tf3A1 GLN 31 H 0.04 0.68 -0.07 -0.55 8.47 8.58 1tf3A1 GLN 31 HA 0.11 -0.01 0.38 -0.75 4.36 4.09 1tf3A1 GLN 31 HB2 0.17 0.06 0.14 -0.04 2.15 2.48 1tf3A1 GLN 31 HB3 0.15 0.05 -0.02 -0.04 2.02 2.16 1tf3A1 GLN 31 HG2 0.11 -0.04 -0.04 -0.04 2.40 2.39 1tf3A1 GLN 31 HG3 0.08 0.01 -0.00 -0.04 2.39 2.43 1tf3A1 GLN 31 HE21 0.09 0.39 0.13 -0.04 6.97 7.54 1tf3A1 GLN 31 HE22 0.07 -0.06 -0.02 -0.04 7.69 7.64 1tf3A1 ALA 32 H 0.08 0.52 -0.21 -0.55 8.40 8.24 1tf3A1 ALA 32 HA 0.10 0.03 0.49 -0.75 4.34 4.21 1tf3A1 ALA 32 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 1tf3A1 HIS 33 H 0.01 0.62 -0.08 -0.55 8.41 8.41 1tf3A1 HIS 33 HA 0.01 -0.00 0.39 -0.75 4.63 4.28 1tf3A1 HIS 33 HB2 -0.21 -0.01 0.11 -0.04 3.26 3.11 1tf3A1 HIS 33 HB3 0.05 0.13 0.20 -0.04 3.20 3.53 1tf3A1 HIS 33 HD2 0.31 -0.02 -0.22 -0.04 6.97 6.99 1tf3A1 HIS 33 HE1 0.15 0.05 -0.02 -0.04 7.75 7.89 1tf3A1 LEU 34 H 0.26 0.68 -0.13 -0.55 8.37 8.64 1tf3A1 LEU 34 HA 0.40 -0.08 0.39 -0.75 4.35 4.30 1tf3A1 LEU 34 HB2 0.18 0.18 0.16 -0.04 1.64 2.12 1tf3A1 LEU 34 HB3 0.23 -0.09 0.10 -0.04 1.64 1.84 1tf3A1 LEU 34 HG 0.35 0.10 0.04 -0.04 1.64 2.09 1tf3A1 LEU 34 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 1tf3A1 LEU 34 HD23 0.35 -0.06 0.06 -0.04 0.89 1.20 1tf3A1 SER 35 H 0.07 0.58 -0.47 -0.55 8.46 8.10 1tf3A1 SER 35 HA 0.05 -0.12 0.46 -0.75 4.49 4.13 1tf3A1 SER 35 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 1tf3A1 SER 35 HB3 0.06 0.01 0.22 -0.04 3.93 4.18 1tf3A1 LYS 36 H -0.09 0.52 -0.12 -0.55 8.42 8.17 1tf3A1 LYS 36 HA -0.09 0.05 0.41 -0.75 4.32 3.94 1tf3A1 LYS 36 HB2 -0.37 0.11 0.16 -0.04 1.87 1.73 1tf3A1 LYS 36 HB3 -0.29 -0.02 0.01 -0.04 1.79 1.45 1tf3A1 LYS 36 HG2 -0.11 -0.01 0.06 -0.04 1.46 1.36 1tf3A1 LYS 36 HG3 -0.11 -0.00 0.07 -0.04 1.46 1.38 1tf3A1 LYS 36 HD2 -0.22 0.02 0.07 -0.04 1.69 1.51 1tf3A1 LYS 36 HD3 -0.19 -0.01 0.03 -0.04 1.68 1.47 1tf3A1 LYS 36 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1tf3A1 LYS 36 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1tf3A1 HIS 37 H 0.03 0.20 -0.20 -0.55 8.41 7.89 1tf3A1 HIS 37 HA -0.24 0.11 0.61 -0.75 4.63 4.36 1tf3A1 HIS 37 HB2 -0.04 0.01 0.16 -0.04 3.26 3.35 1tf3A1 HIS 37 HB3 -0.96 -0.02 0.01 -0.04 3.20 2.19 1tf3A1 HIS 37 HD2 0.17 -0.03 -0.01 -0.04 6.97 7.05 1tf3A1 HIS 37 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 1tf3A1 THR 38 H 0.14 0.62 0.16 -0.55 8.28 8.64 1tf3A1 THR 38 HA 0.10 0.10 0.56 -0.75 4.39 4.39 1tf3A1 THR 38 HB 0.10 -0.01 0.03 -0.04 4.32 4.40 1tf3A1 THR 38 HG23 0.27 -0.01 0.02 -0.04 1.22 1.46 1tf3A1 GLY 39 H 0.03 0.51 0.02 -0.55 8.43 8.44 1tf3A1 GLY 39 HA2 0.00 0.11 0.32 -0.51 4.01 3.93 1tf3A1 GLY 39 HA3 0.01 0.05 0.52 -0.51 4.01 4.08 1tf3A1 GLU 40 H 0.05 -0.04 -0.28 -0.55 8.60 7.78 1tf3A1 GLU 40 HA 0.02 0.09 0.40 -0.75 4.29 4.05 1tf3A1 GLU 40 HB2 0.05 -0.03 -0.05 -0.04 2.09 2.03 1tf3A1 GLU 40 HB3 0.02 -0.03 -0.11 -0.04 1.99 1.83 1tf3A1 GLU 40 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 1tf3A1 GLU 40 HG3 0.04 0.07 -0.17 -0.04 2.34 2.25 1tf3A1 LYS 41 H 0.01 0.16 -0.08 -0.55 8.42 7.96 1tf3A1 LYS 41 HA 0.06 0.11 0.53 -0.75 4.32 4.27 1tf3A1 LYS 41 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 1tf3A1 LYS 41 HB3 0.00 -0.05 -0.43 -0.04 1.79 1.28 1tf3A1 LYS 41 HG2 0.00 0.14 -0.52 -0.04 1.46 1.04 1tf3A1 LYS 41 HG3 -0.01 0.10 -0.29 -0.04 1.46 1.22 1tf3A1 LYS 41 HD2 -0.04 0.03 -0.07 -0.04 1.69 1.57 1tf3A1 LYS 41 HD3 -0.07 -0.09 -0.02 -0.04 1.68 1.46 1tf3A1 LYS 41 HE2 -0.05 -0.03 -0.10 -0.04 2.99 2.77 1tf3A1 LYS 41 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1tf3A1 PRO 42 HA -0.14 0.04 0.26 -0.51 4.44 4.08 1tf3A1 PRO 42 HB2 -0.22 -0.03 -0.12 -0.04 2.28 1.87 1tf3A1 PRO 42 HB3 -0.30 -0.00 0.02 -0.04 2.02 1.69 1tf3A1 PRO 42 HG2 0.09 0.01 -0.06 -0.04 2.03 2.03 1tf3A1 PRO 42 HG3 -0.01 0.02 -0.05 -0.04 2.03 1.95 1tf3A1 PRO 42 HD2 0.12 0.12 0.04 -0.04 3.68 3.92 1tf3A1 PRO 42 HD3 0.05 0.12 -0.48 -0.04 3.65 3.30 1tf3A1 PHE 43 H 0.18 0.59 -0.45 -0.55 8.34 8.11 1tf3A1 PHE 43 HA 0.07 0.20 0.76 -0.75 4.62 4.89 1tf3A1 PHE 43 HB2 0.13 -0.10 -0.25 -0.04 3.15 2.89 1tf3A1 PHE 43 HB3 0.10 0.02 -0.11 -0.04 3.06 3.02 1tf3A1 PHE 43 HD2 0.06 0.12 -0.36 -0.04 7.28 7.06 1tf3A1 PHE 43 HE2 0.08 0.06 -0.05 -0.04 7.38 7.43 1tf3A1 PHE 43 HZ 0.09 0.01 -0.03 -0.04 7.32 7.35 1tf3A1 PRO 44 HA 0.12 0.10 0.69 -0.51 4.44 4.85 1tf3A1 PRO 44 HB2 0.05 -0.07 0.02 -0.04 2.28 2.24 1tf3A1 PRO 44 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1tf3A1 PRO 44 HG2 0.04 -0.01 0.03 -0.04 2.03 2.05 1tf3A1 PRO 44 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1tf3A1 PRO 44 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1tf3A1 PRO 44 HD3 -0.03 0.22 -0.19 -0.04 3.65 3.61 1tf3A1 CYS 45 H 0.16 0.69 0.21 -0.55 8.50 9.02 1tf3A1 CYS 45 HA 0.19 0.10 0.57 -0.75 4.58 4.68 1tf3A1 CYS 45 HB2 0.43 -0.07 0.08 -0.04 2.97 3.37 1tf3A1 CYS 45 HB3 0.21 -0.01 0.26 -0.04 2.97 3.40 1tf3A1 LYS 46 H 0.08 0.11 -0.10 -0.55 8.42 7.96 1tf3A1 LYS 46 HA 0.04 0.01 0.27 -0.75 4.32 3.89 1tf3A1 LYS 46 HB2 0.03 0.16 -0.06 -0.04 1.87 1.96 1tf3A1 LYS 46 HB3 0.03 -0.04 -0.05 -0.04 1.79 1.69 1tf3A1 LYS 46 HG2 0.06 0.09 -0.48 -0.04 1.46 1.08 1tf3A1 LYS 46 HG3 0.03 -0.00 -0.14 -0.04 1.46 1.31 1tf3A1 LYS 46 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1tf3A1 LYS 46 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1tf3A1 LYS 46 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1tf3A1 LYS 46 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1tf3A1 GLU 47 H 0.05 0.58 -0.41 -0.55 8.60 8.27 1tf3A1 GLU 47 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 1tf3A1 GLU 47 HB2 0.08 0.04 -0.06 -0.04 2.09 2.12 1tf3A1 GLU 47 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 1tf3A1 GLU 47 HG2 -0.07 -0.04 0.07 -0.04 2.34 2.27 1tf3A1 GLU 47 HG3 -0.06 0.22 0.12 -0.04 2.34 2.58 1tf3A1 GLU 48 H 0.02 0.08 0.12 -0.55 8.60 8.28 1tf3A1 GLU 48 HA 0.03 0.07 0.35 -0.75 4.29 3.98 1tf3A1 GLU 48 HB2 0.03 -0.01 0.13 -0.04 2.09 2.19 1tf3A1 GLU 48 HB3 0.02 0.02 0.03 -0.04 1.99 2.03 1tf3A1 GLU 48 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1tf3A1 GLU 48 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 1tf3A1 GLY 49 H 0.03 0.16 0.10 -0.55 8.43 8.18 1tf3A1 GLY 49 HA2 0.03 0.02 0.41 -0.51 4.01 3.96 1tf3A1 GLY 49 HA3 0.04 0.11 0.50 -0.51 4.01 4.15 1tf3A1 CYS 50 H 0.09 0.63 -0.38 -0.55 8.50 8.29 1tf3A1 CYS 50 HA 0.09 0.06 0.36 -0.75 4.58 4.35 1tf3A1 CYS 50 HB2 0.18 0.02 0.04 -0.04 2.97 3.17 1tf3A1 CYS 50 HB3 0.23 0.02 0.03 -0.04 2.97 3.22 1tf3A1 GLU 51 H 0.05 0.52 -0.65 -0.55 8.60 7.97 1tf3A1 GLU 51 HA 0.06 -0.02 0.33 -0.75 4.29 3.91 1tf3A1 GLU 51 HB2 0.03 0.03 -0.13 -0.04 2.09 1.99 1tf3A1 GLU 51 HB3 0.02 -0.00 0.10 -0.04 1.99 2.06 1tf3A1 GLU 51 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1tf3A1 GLU 51 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.29 1tf3A1 LYS 52 H 0.09 0.54 -0.29 -0.55 8.42 8.20 1tf3A1 LYS 52 HA -0.13 0.11 0.38 -0.75 4.32 3.94 1tf3A1 LYS 52 HB2 0.13 -0.06 -0.01 -0.04 1.87 1.89 1tf3A1 LYS 52 HB3 -0.62 -0.02 -0.03 -0.04 1.79 1.08 1tf3A1 LYS 52 HG2 0.08 0.08 -0.12 -0.04 1.46 1.45 1tf3A1 LYS 52 HG3 -0.11 -0.00 -0.03 -0.04 1.46 1.28 1tf3A1 LYS 52 HD2 -0.22 -0.01 -0.03 -0.04 1.69 1.38 1tf3A1 LYS 52 HD3 -0.09 0.03 -0.09 -0.04 1.68 1.49 1tf3A1 LYS 52 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 1tf3A1 LYS 52 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.96 1tf3A1 GLY 53 H -0.34 0.20 0.07 -0.55 8.43 7.81 1tf3A1 GLY 53 HA2 -0.02 0.12 0.70 -0.51 4.01 4.30 1tf3A1 GLY 53 HA3 -0.10 0.07 0.29 -0.51 4.01 3.77 1tf3A1 PHE 54 H 0.22 0.65 -0.01 -0.55 8.34 8.64 1tf3A1 PHE 54 HA 0.08 0.12 0.79 -0.75 4.62 4.86 1tf3A1 PHE 54 HB2 0.14 0.25 0.09 -0.04 3.15 3.59 1tf3A1 PHE 54 HB3 0.09 -0.22 0.07 -0.04 3.06 2.96 1tf3A1 PHE 54 HD2 0.05 0.02 -0.10 -0.04 7.28 7.22 1tf3A1 PHE 54 HE2 -0.24 0.02 -0.06 -0.04 7.38 7.06 1tf3A1 PHE 54 HZ -0.88 0.04 -0.05 -0.04 7.32 6.39 1tf3A1 THR 55 H 0.25 0.16 0.15 -0.55 8.28 8.30 1tf3A1 THR 55 HA 0.19 0.15 0.58 -0.75 4.39 4.56 1tf3A1 THR 55 HB 0.11 -0.03 0.15 -0.04 4.32 4.51 1tf3A1 THR 55 HG23 0.08 0.07 0.04 -0.04 1.22 1.37 1tf3A1 SER 56 H 0.07 0.15 -0.11 -0.55 8.46 8.03 1tf3A1 SER 56 HA -0.08 0.20 0.61 -0.75 4.49 4.46 1tf3A1 SER 56 HB2 -0.34 -0.11 0.07 -0.04 3.95 3.53 1tf3A1 SER 56 HB3 -0.02 0.28 -0.20 -0.04 3.93 3.95 1tf3A1 LEU 57 H -1.31 0.21 0.11 -0.55 8.37 6.84 1tf3A1 LEU 57 HA -0.74 0.19 0.40 -0.75 4.35 3.44 1tf3A1 LEU 57 HB2 -0.97 0.09 0.10 -0.04 1.64 0.83 1tf3A1 LEU 57 HB3 -0.50 -0.07 0.11 -0.04 1.64 1.13 1tf3A1 LEU 57 HG -0.22 -0.01 -0.17 -0.04 1.64 1.20 1tf3A1 LEU 57 HD13 -0.06 0.02 0.03 -0.04 0.93 0.88 1tf3A1 LEU 57 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1tf3A1 HIS 58 H -0.55 0.04 -0.18 -0.55 8.41 7.18 1tf3A1 HIS 58 HA -0.32 0.15 0.42 -0.75 4.63 4.13 1tf3A1 HIS 58 HB2 -0.48 0.10 0.06 -0.04 3.26 2.90 1tf3A1 HIS 58 HB3 -0.96 -0.04 0.09 -0.04 3.20 2.25 1tf3A1 HIS 58 HD2 -0.14 -0.01 -0.31 -0.04 6.97 6.47 1tf3A1 HIS 58 HE1 -0.03 0.06 -0.04 -0.04 7.75 7.68 1tf3A1 HIS 59 H -0.68 0.02 -0.26 -0.55 8.41 6.95 1tf3A1 HIS 59 HA -0.27 0.07 0.42 -0.75 4.63 4.09 1tf3A1 HIS 59 HB2 -0.06 -0.02 0.15 -0.04 3.26 3.30 1tf3A1 HIS 59 HB3 0.08 0.07 0.04 -0.04 3.20 3.34 1tf3A1 HIS 59 HD2 0.07 -0.02 0.05 -0.04 6.97 7.03 1tf3A1 HIS 59 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 1tf3A1 LEU 60 H -0.22 0.50 -0.19 -0.55 8.37 7.92 1tf3A1 LEU 60 HA -0.81 0.02 0.35 -0.75 4.35 3.15 1tf3A1 LEU 60 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1tf3A1 LEU 60 HB3 -0.15 0.11 0.13 -0.04 1.64 1.69 1tf3A1 LEU 60 HG -0.04 -0.03 -0.08 -0.04 1.64 1.44 1tf3A1 LEU 60 HD13 0.07 0.03 -0.11 -0.04 0.93 0.89 1tf3A1 LEU 60 HD23 0.13 0.01 -0.09 -0.04 0.89 0.90 1tf3A1 THR 61 H -0.17 0.49 -0.24 -0.55 8.28 7.81 1tf3A1 THR 61 HA -0.08 0.03 0.42 -0.75 4.39 4.00 1tf3A1 THR 61 HB -0.08 0.07 0.21 -0.04 4.32 4.48 1tf3A1 THR 61 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.09 1tf3A1 ARG 62 H -0.06 0.52 -0.01 -0.55 8.46 8.35 1tf3A1 ARG 62 HA -0.01 0.06 0.48 -0.75 4.34 4.11 1tf3A1 ARG 62 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.93 1tf3A1 ARG 62 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 1tf3A1 ARG 62 HG2 -0.02 0.02 0.17 -0.04 1.67 1.80 1tf3A1 ARG 62 HG3 -0.04 0.07 0.02 -0.04 1.67 1.69 1tf3A1 ARG 62 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1tf3A1 ARG 62 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.12 1tf3A1 HIS 63 H -0.14 0.65 -0.13 -0.55 8.41 8.24 1tf3A1 HIS 63 HA -0.08 -0.02 0.43 -0.75 4.63 4.21 1tf3A1 HIS 63 HB2 -0.59 -0.05 0.08 -0.04 3.26 2.66 1tf3A1 HIS 63 HB3 -0.71 0.13 0.18 -0.04 3.20 2.75 1tf3A1 HIS 63 HD2 0.09 -0.02 0.06 -0.04 6.97 7.05 1tf3A1 HIS 63 HE1 0.47 0.05 -0.01 -0.04 7.75 8.21 1tf3A1 SER 64 H -0.14 0.64 -0.19 -0.55 8.46 8.23 1tf3A1 SER 64 HA -0.08 -0.04 0.40 -0.75 4.49 4.01 1tf3A1 SER 64 HB2 -0.05 0.18 0.16 -0.04 3.95 4.20 1tf3A1 SER 64 HB3 -0.03 -0.09 0.15 -0.04 3.93 3.92 1tf3A1 LEU 65 H -0.08 0.56 -0.55 -0.55 8.37 7.76 1tf3A1 LEU 65 HA -0.02 -0.04 0.46 -0.75 4.35 4.00 1tf3A1 LEU 65 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1tf3A1 LEU 65 HB3 0.04 -0.03 0.00 -0.04 1.64 1.60 1tf3A1 LEU 65 HG 0.02 0.08 0.21 -0.04 1.64 1.91 1tf3A1 LEU 65 HD13 0.18 -0.01 0.17 -0.04 0.93 1.23 1tf3A1 LEU 65 HD23 0.06 -0.01 0.08 -0.04 0.89 0.98 1tf3A1 THR 66 H -0.18 0.65 -0.12 -0.55 8.28 8.08 1tf3A1 THR 66 HA -0.09 0.03 0.41 -0.75 4.39 3.98 1tf3A1 THR 66 HB -0.15 -0.02 0.08 -0.04 4.32 4.18 1tf3A1 THR 66 HG23 -0.02 0.00 0.07 -0.04 1.22 1.23 1tf3A1 HIS 67 H -0.19 0.20 -0.20 -0.55 8.41 7.68 1tf3A1 HIS 67 HA -0.05 0.09 0.53 -0.75 4.63 4.44 1tf3A1 HIS 67 HB2 -0.11 0.05 0.20 -0.04 3.26 3.37 1tf3A1 HIS 67 HB3 -0.05 0.00 0.02 -0.04 3.20 3.14 1tf3A1 HIS 67 HD2 -0.30 -0.02 -0.03 -0.04 6.97 6.58 1tf3A1 HIS 67 HE1 0.08 -0.01 -0.00 -0.04 7.75 7.77 1tf3A1 THR 68 H 0.01 0.59 0.08 -0.55 8.28 8.41 1tf3A1 THR 68 HA 0.01 0.06 0.48 -0.75 4.39 4.18 1tf3A1 THR 68 HB -0.02 -0.03 0.04 -0.04 4.32 4.28 1tf3A1 THR 68 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21 1tf3A1 GLY 69 H -0.04 0.31 -0.44 -0.55 8.43 7.72 1tf3A1 GLY 69 HA2 -0.04 0.04 0.26 -0.51 4.01 3.76 1tf3A1 GLY 69 HA3 -0.03 0.09 0.49 -0.51 4.01 4.04 1tf3A1 GLU 70 H -0.03 0.34 -0.01 -0.55 8.60 8.35 1tf3A1 GLU 70 HA -0.07 0.15 0.35 -0.75 4.29 3.96 1tf3A1 GLU 70 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.18 1tf3A1 GLU 70 HB3 -0.07 -0.05 0.17 -0.04 1.99 1.99 1tf3A1 GLU 70 HG2 -0.04 0.07 -0.22 -0.04 2.34 2.11 1tf3A1 GLU 70 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1tf3A1 LYS 71 H -0.05 0.66 -0.60 -0.55 8.42 7.87 1tf3A1 LYS 71 HA 0.02 0.06 0.44 -0.75 4.32 4.08 1tf3A1 LYS 71 HB2 -0.02 -0.03 -0.09 -0.04 1.87 1.68 1tf3A1 LYS 71 HB3 -0.05 0.09 0.07 -0.04 1.79 1.87 1tf3A1 LYS 71 HG2 -0.05 0.06 -0.23 -0.04 1.46 1.20 1tf3A1 LYS 71 HG3 0.00 -0.14 -0.32 -0.04 1.46 0.96 1tf3A1 LYS 71 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.55 1tf3A1 LYS 71 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.61 1tf3A1 LYS 71 HE2 -0.06 -0.11 -0.02 -0.04 2.99 2.76 1tf3A1 LYS 71 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.87 1tf3A1 ASN 72 H -0.26 0.52 -0.11 -0.55 8.53 8.13 1tf3A1 ASN 72 HA -0.15 0.19 0.67 -0.75 4.76 4.72 1tf3A1 ASN 72 HB2 -0.44 0.01 -0.06 -0.04 2.88 2.36 1tf3A1 ASN 72 HB3 -0.22 -0.03 0.08 -0.04 2.79 2.58 1tf3A1 ASN 72 HD21 -0.16 -0.02 -0.06 -0.04 7.03 6.75 1tf3A1 ASN 72 HD22 -0.10 0.04 -0.09 -0.04 7.74 7.55 1tf3A1 PHE 73 H -0.11 0.51 -0.05 -0.55 8.34 8.14 1tf3A1 PHE 73 HA 0.04 0.10 0.49 -0.75 4.62 4.50 1tf3A1 PHE 73 HB2 0.13 -0.02 -0.12 -0.04 3.15 3.10 1tf3A1 PHE 73 HB3 0.07 -0.01 -0.09 -0.04 3.06 2.98 1tf3A1 PHE 73 HD2 0.02 0.12 -0.27 -0.04 7.28 7.12 1tf3A1 PHE 73 HE2 -0.01 0.12 0.02 -0.04 7.38 7.47 1tf3A1 PHE 73 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 1tf3A1 THR 74 H 0.00 0.52 0.27 -0.55 8.28 8.52 1tf3A1 THR 74 HA 0.09 0.15 0.23 -0.75 4.39 4.11 1tf3A1 THR 74 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 1tf3A1 THR 74 HG23 0.01 0.04 -0.26 -0.04 1.22 0.97 1tf3A1 CYS 75 H 0.23 0.75 0.23 -0.55 8.50 9.15 1tf3A1 CYS 75 HA 0.19 -0.06 0.44 -0.75 4.58 4.39 1tf3A1 CYS 75 HB2 0.40 -0.04 0.18 -0.04 2.97 3.47 1tf3A1 CYS 75 HB3 0.23 0.01 0.36 -0.04 2.97 3.53 1tf3A1 ASP 76 H 0.07 0.11 0.16 -0.55 8.40 8.20 1tf3A1 ASP 76 HA 0.04 0.08 0.37 -0.75 4.63 4.36 1tf3A1 ASP 76 HB2 0.01 0.06 0.11 -0.04 2.71 2.86 1tf3A1 ASP 76 HB3 -0.00 -0.03 0.20 -0.04 2.70 2.83 1tf3A1 SER 77 H 0.05 0.73 -0.06 -0.55 8.46 8.63 1tf3A1 SER 77 HA -0.00 0.05 0.59 -0.75 4.49 4.36 1tf3A1 SER 77 HB2 -0.24 0.01 -0.21 -0.04 3.95 3.47 1tf3A1 SER 77 HB3 0.03 0.08 -0.05 -0.04 3.93 3.96 1tf3A1 ASP 78 H 0.02 0.13 0.03 -0.55 8.40 8.04 1tf3A1 ASP 78 HA 0.02 0.03 0.31 -0.75 4.63 4.23 1tf3A1 ASP 78 HB2 0.03 0.02 0.08 -0.04 2.71 2.80 1tf3A1 ASP 78 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1tf3A1 GLY 79 H 0.02 0.14 0.10 -0.55 8.43 8.15 1tf3A1 GLY 79 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 1tf3A1 GLY 79 HA3 0.04 0.13 0.52 -0.51 4.01 4.19 1tf3A1 CYS 80 H 0.08 0.62 -0.44 -0.55 8.50 8.21 1tf3A1 CYS 80 HA 0.06 0.05 0.44 -0.75 4.58 4.37 1tf3A1 CYS 80 HB2 0.18 -0.00 0.07 -0.04 2.97 3.17 1tf3A1 CYS 80 HB3 0.21 0.05 0.08 -0.04 2.97 3.27 1tf3A1 ASP 81 H 0.02 0.50 -0.59 -0.55 8.40 7.79 1tf3A1 ASP 81 HA 0.05 0.34 0.49 -0.75 4.63 4.75 1tf3A1 ASP 81 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 1tf3A1 ASP 81 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 1tf3A1 LEU 82 H 0.03 0.57 -0.42 -0.55 8.37 8.00 1tf3A1 LEU 82 HA -0.18 0.05 0.43 -0.75 4.35 3.89 1tf3A1 LEU 82 HB2 -0.10 0.01 0.11 -0.04 1.64 1.62 1tf3A1 LEU 82 HB3 -0.71 0.00 -0.08 -0.04 1.64 0.81 1tf3A1 LEU 82 HG -0.10 -0.02 -0.10 -0.04 1.64 1.38 1tf3A1 LEU 82 HD13 -0.37 -0.00 -0.02 -0.04 0.93 0.50 1tf3A1 LEU 82 HD23 -0.18 0.01 -0.04 -0.04 0.89 0.64 1tf3A1 ARG 83 H -0.22 0.17 0.14 -0.55 8.46 8.00 1tf3A1 ARG 83 HA -0.00 0.06 0.25 -0.75 4.34 3.89 1tf3A1 ARG 83 HB2 -0.12 -0.05 0.14 -0.04 1.90 1.83 1tf3A1 ARG 83 HB3 -0.07 0.26 -0.16 -0.04 1.80 1.78 1tf3A1 ARG 83 HG2 -0.05 -0.04 -0.16 -0.04 1.67 1.38 1tf3A1 ARG 83 HG3 -0.06 0.11 -0.06 -0.04 1.67 1.61 1tf3A1 ARG 83 HD2 -0.05 -0.04 0.00 -0.04 3.22 3.09 1tf3A1 ARG 83 HD3 -0.07 -0.04 0.04 -0.04 3.22 3.11 1tf3A1 PHE 84 H 0.29 0.68 0.03 -0.55 8.34 8.79 1tf3A1 PHE 84 HA 0.02 0.16 0.70 -0.75 4.62 4.75 1tf3A1 PHE 84 HB2 0.13 0.10 0.08 -0.04 3.15 3.41 1tf3A1 PHE 84 HB3 0.06 -0.23 0.08 -0.04 3.06 2.94 1tf3A1 PHE 84 HD2 0.01 0.14 -0.02 -0.04 7.28 7.37 1tf3A1 PHE 84 HE2 -0.18 0.03 -0.02 -0.04 7.38 7.17 1tf3A1 PHE 84 HZ -1.03 0.01 -0.04 -0.04 7.32 6.23 1tf3A1 THR 85 H 0.21 0.14 0.14 -0.55 8.28 8.23 1tf3A1 THR 85 HA 0.17 0.13 0.49 -0.75 4.39 4.42 1tf3A1 THR 85 HB 0.09 0.03 -0.01 -0.04 4.32 4.39 1tf3A1 THR 85 HG23 0.04 0.03 -0.01 -0.04 1.22 1.25 1tf3A1 THR 86 H 0.17 0.10 0.01 -0.55 8.28 8.02 1tf3A1 THR 86 HA -0.39 0.26 0.75 -0.75 4.39 4.26 1tf3A1 THR 86 HB -0.19 -0.07 0.11 -0.04 4.32 4.13 1tf3A1 THR 86 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.07 1tf3A1 LYS 87 H -0.93 0.25 0.14 -0.55 8.42 7.33 1tf3A1 LYS 87 HA -0.30 0.14 0.44 -0.75 4.32 3.85 1tf3A1 LYS 87 HB2 -0.34 -0.02 0.13 -0.04 1.87 1.60 1tf3A1 LYS 87 HB3 -0.20 0.07 0.01 -0.04 1.79 1.63 1tf3A1 LYS 87 HG2 -0.19 0.05 0.03 -0.04 1.46 1.31 1tf3A1 LYS 87 HG3 -1.05 -0.00 0.07 -0.04 1.46 0.44 1tf3A1 LYS 87 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.52 1tf3A1 LYS 87 HD3 -0.09 0.02 0.00 -0.04 1.68 1.57 1tf3A1 LYS 87 HE2 0.20 0.01 0.00 -0.04 2.99 3.17 1tf3A1 LYS 87 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1tf3A1 ALA 88 H -0.20 0.10 -0.12 -0.55 8.40 7.62 1tf3A1 ALA 88 HA -0.09 0.12 0.37 -0.75 4.34 3.99 1tf3A1 ALA 88 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 1tf3A1 ASN 89 H -0.07 0.03 -0.32 -0.55 8.53 7.62 1tf3A1 ASN 89 HA -0.02 0.09 0.44 -0.75 4.76 4.51 1tf3A1 ASN 89 HB2 0.12 -0.07 0.17 -0.04 2.88 3.06 1tf3A1 ASN 89 HB3 0.22 0.08 0.05 -0.04 2.79 3.09 1tf3A1 ASN 89 HD21 0.12 -0.13 0.07 -0.04 7.03 7.04 1tf3A1 ASN 89 HD22 0.07 0.09 0.00 -0.04 7.74 7.85 1tf3A1 MET 90 H -0.17 0.44 -0.14 -0.55 8.47 8.06 1tf3A1 MET 90 HA -1.42 0.05 0.39 -0.75 4.52 2.78 1tf3A1 MET 90 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 1tf3A1 MET 90 HB3 -0.09 0.10 0.17 -0.04 2.03 2.16 1tf3A1 MET 90 HG2 -0.02 -0.04 -0.20 -0.04 2.63 2.33 1tf3A1 MET 90 HG3 0.04 0.04 -0.06 -0.04 2.56 2.54 1tf3A1 MET 90 HE3 0.01 -0.03 -0.04 -0.04 2.10 2.01 1tf3A1 LYS 91 H -0.14 0.62 -0.12 -0.55 8.42 8.23 1tf3A1 LYS 91 HA -0.01 0.01 0.48 -0.75 4.32 4.06 1tf3A1 LYS 91 HB2 -0.06 0.04 0.16 -0.04 1.87 1.97 1tf3A1 LYS 91 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.72 1tf3A1 LYS 91 HG2 -0.10 0.13 -0.00 -0.04 1.46 1.45 1tf3A1 LYS 91 HG3 -0.08 -0.05 -0.05 -0.04 1.46 1.23 1tf3A1 LYS 91 HD2 -0.11 0.01 0.01 -0.04 1.69 1.56 1tf3A1 LYS 91 HD3 -0.14 -0.01 -0.04 -0.04 1.68 1.45 1tf3A1 LYS 91 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.79 1tf3A1 LYS 91 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1tf3A1 LYS 92 H -0.06 0.70 -0.03 -0.55 8.42 8.47 1tf3A1 LYS 92 HA 0.02 0.01 0.44 -0.75 4.32 4.03 1tf3A1 LYS 92 HB2 -0.00 0.07 0.19 -0.04 1.87 2.08 1tf3A1 LYS 92 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1tf3A1 LYS 92 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1tf3A1 LYS 92 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.45 1tf3A1 LYS 92 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 1tf3A1 LYS 92 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1tf3A1 LYS 92 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1tf3A1 LYS 92 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1tf3A1 HIS 93 H -0.10 0.64 -0.12 -0.55 8.41 8.27 1tf3A1 HIS 93 HA 0.02 0.01 0.39 -0.75 4.63 4.30 1tf3A1 HIS 93 HB2 -0.21 -0.04 0.09 -0.04 3.26 3.06 1tf3A1 HIS 93 HB3 -0.73 0.14 0.21 -0.04 3.20 2.78 1tf3A1 HIS 93 HD2 -0.02 0.04 0.01 -0.04 6.97 6.95 1tf3A1 HIS 93 HE1 -1.21 0.01 -0.03 -0.04 7.75 6.49 1tf3A1 PHE 94 H 0.04 0.68 -0.06 -0.55 8.34 8.45 1tf3A1 PHE 94 HA -0.13 -0.08 0.44 -0.75 4.62 4.10 1tf3A1 PHE 94 HB2 -0.02 0.10 0.17 -0.04 3.15 3.36 1tf3A1 PHE 94 HB3 -0.04 0.08 0.18 -0.04 3.06 3.24 1tf3A1 PHE 94 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 1tf3A1 PHE 94 HE2 -0.10 0.06 -0.09 -0.04 7.38 7.21 1tf3A1 PHE 94 HZ -0.03 0.05 -0.04 -0.04 7.32 7.26 1tf3A1 ASN 95 H 0.11 0.76 -0.08 -0.55 8.53 8.77 1tf3A1 ASN 95 HA 0.09 -0.03 0.39 -0.75 4.76 4.45 1tf3A1 ASN 95 HB2 0.05 0.12 0.22 -0.04 2.88 3.22 1tf3A1 ASN 95 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.75 1tf3A1 ASN 95 HD21 0.06 0.43 -0.14 -0.04 7.03 7.34 1tf3A1 ASN 95 HD22 0.04 -0.09 -0.05 -0.04 7.74 7.60 1tf3A1 ARG 96 H 0.04 0.63 -0.12 -0.55 8.46 8.46 1tf3A1 ARG 96 HA 0.00 0.02 0.49 -0.75 4.34 4.10 1tf3A1 ARG 96 HB2 0.27 0.08 0.15 -0.04 1.90 2.36 1tf3A1 ARG 96 HB3 0.13 -0.06 0.04 -0.04 1.80 1.87 1tf3A1 ARG 96 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 1tf3A1 ARG 96 HG3 0.07 0.06 0.03 -0.04 1.67 1.78 1tf3A1 ARG 96 HD2 0.16 -0.02 -0.21 -0.04 3.22 3.10 1tf3A1 ARG 96 HD3 0.16 -0.02 -0.04 -0.04 3.22 3.28 1tf3A1 PHE 97 H -0.03 0.47 -0.12 -0.55 8.34 8.10 1tf3A1 PHE 97 HA -0.26 0.14 0.84 -0.75 4.62 4.59 1tf3A1 PHE 97 HB2 -0.91 0.02 0.13 -0.04 3.15 2.35 1tf3A1 PHE 97 HB3 -0.72 -0.00 -0.02 -0.04 3.06 2.27 1tf3A1 PHE 97 HD2 -0.13 0.02 -0.08 -0.04 7.28 7.05 1tf3A1 PHE 97 HE2 0.10 -0.03 -0.03 -0.04 7.38 7.38 1tf3A1 PHE 97 HZ 0.11 -0.03 -0.02 -0.04 7.32 7.34 1tf3A1 HIS 98 H -0.57 0.21 0.28 -0.55 8.41 7.78 1tf3A1 HIS 98 HA -0.25 0.29 0.41 -0.75 4.63 4.32 1tf3A1 HIS 98 HB2 -2.27 -0.02 0.16 -0.04 3.26 1.09 1tf3A1 HIS 98 HB3 -0.81 0.01 0.06 -0.04 3.20 2.42 1tf3A1 HIS 98 HD2 -0.52 -0.05 0.03 -0.04 6.97 6.39 1tf3A1 HIS 98 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.73 1tf3A1 ASN 99 H -0.24 0.60 -0.00 -0.55 8.53 8.34 1tf3A1 ASN 99 HA 0.03 0.04 0.41 -0.75 4.76 4.49 1tf3A1 ASN 99 HB2 0.14 -0.10 0.01 -0.04 2.88 2.89 1tf3A1 ASN 99 HB3 0.01 0.18 0.22 -0.04 2.79 3.16 1tf3A1 ASN 99 HD21 0.00 0.58 0.09 -0.04 7.03 7.67 1tf3A1 ASN 99 HD22 0.01 -0.11 -0.07 -0.04 7.74 7.53 1tf3A1 ILE 100 H -0.09 0.10 -0.48 -0.55 8.25 7.23 1tf3A1 ILE 100 HA -0.03 0.08 0.62 -0.75 4.18 4.09 1tf3A1 ILE 100 HB -0.06 -0.06 0.02 -0.04 1.89 1.75 1tf3A1 ILE 100 HG12 -0.12 -0.00 -0.24 -0.04 1.49 1.08 1tf3A1 ILE 100 HG13 -0.13 0.03 0.02 -0.04 1.21 1.09 1tf3A1 ILE 100 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.85 1tf3A1 ILE 100 HD13 -0.15 -0.04 0.08 -0.04 0.88 0.72 1tf3A1 LYS 101 H -0.11 0.60 -0.10 -0.55 8.42 8.26 1tf3A1 LYS 101 HA -0.03 0.15 0.58 -0.75 4.32 4.26 1tf3A1 LYS 101 HB2 -0.10 0.10 0.07 -0.04 1.87 1.91 1tf3A1 LYS 101 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.71 1tf3A1 LYS 101 HG2 -0.06 -0.05 -0.01 -0.04 1.46 1.30 1tf3A1 LYS 101 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 1tf3A1 LYS 101 HD2 -0.07 0.00 -0.52 -0.04 1.69 1.06 1tf3A1 LYS 101 HD3 -0.12 0.03 -0.06 -0.04 1.68 1.49 1tf3A1 LYS 101 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.85 1tf3A1 LYS 101 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.81