============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 1 0.840 52.395 72.248 8.146 -99.200 -91.000 TYR 4 0.840 43.302 69.278 11.172 -99.200 -91.000 PHE 8 1.000 42.178 73.619 26.861 -99.200 -91.000 TYR 15 0.840 47.080 65.097 18.301 -99.200 -91.000 TRP 19 1.040 41.057 60.985 13.179 -99.200 -91.000 TRP6 19 1.020 41.932 59.653 14.911 -99.200 -91.000 HIS 24 0.900 45.773 67.133 23.140 -99.200 -91.000 HIS 28 0.900 44.252 70.184 26.774 -99.200 -91.000 PHE 34 1.000 32.666 58.717 19.761 -99.200 -91.000 PHE 45 1.000 35.311 53.682 25.940 -99.200 -91.000 HIS 49 0.900 37.998 50.481 17.499 -99.200 -91.000 HIS 50 0.900 39.700 54.076 21.640 -99.200 -91.000 HIS 54 0.900 32.251 49.632 27.817 -99.200 -91.000 HIS 58 0.900 28.245 47.193 30.079 -99.200 -91.000 PHE 64 1.000 39.640 39.678 16.357 -99.200 -91.000 PHE 75 1.000 43.516 34.314 23.770 -99.200 -91.000 HIS 84 0.900 47.634 31.643 23.708 -99.200 -91.000 PHE 85 1.000 51.297 31.569 17.550 -99.200 -91.000 PHE 88 1.000 50.914 27.853 26.257 -99.200 -91.000 HIS 89 0.900 49.941 28.177 20.836 -99.200 -91.000 TYR 96 0.840 64.791 23.879 25.851 -99.200 -91.000 HIS 99 0.900 58.206 19.048 18.459 -99.200 -91.000 PHE 100 1.000 52.701 11.157 23.390 -99.200 -91.000 PHE 107 1.000 56.155 23.340 29.465 -99.200 -91.000 HIS 110 0.900 65.714 19.086 28.945 -99.200 -91.000 HIS 116 0.900 53.168 18.699 28.762 -99.200 -91.000 PHE 118 1.000 58.410 12.274 34.458 -99.200 -91.000 HIS 120 0.900 51.886 14.365 27.055 -99.200 -91.000 TYR 126 0.840 59.360 18.759 40.302 -99.200 -91.000 HIS 130 0.900 68.464 8.334 49.457 -99.200 -91.000 PHE 137 1.000 57.348 12.218 47.183 -99.200 -91.000 HIS 146 0.900 59.866 9.837 51.210 -99.200 -91.000 HIS 150 0.900 64.122 7.905 51.587 -99.200 -91.000 TYR 153 0.840 75.960 9.059 59.667 -99.200 -91.000 PHE 163 1.000 67.925 3.173 63.425 -99.200 -91.000 TRP 168 1.040 79.816 7.608 63.485 -99.200 -91.000 TRP6 168 1.020 80.213 7.324 61.173 -99.200 -91.000 TYR 171 0.840 76.830 4.181 62.256 -99.200 -91.000 HIS 174 0.900 70.662 -0.482 64.436 -99.200 -91.000 HIS 179 0.900 74.591 -4.051 63.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tf6A1 TYR 10 HA -0.02 -0.01 0.13 -0.75 4.56 3.91 1tf6A1 TYR 10 HB2 -0.04 -0.03 0.08 -0.04 3.06 3.03 1tf6A1 TYR 10 HB3 -0.03 0.03 0.04 -0.04 2.98 2.98 1tf6A1 TYR 10 HD2 -0.04 -0.04 -0.09 -0.04 7.15 6.93 1tf6A1 TYR 10 HE2 -0.05 0.05 -0.07 -0.04 6.85 6.73 1tf6A1 LYS 11 H 0.52 0.18 -0.09 -0.55 8.42 8.48 1tf6A1 LYS 11 HA -0.03 0.05 0.67 -0.75 4.32 4.26 1tf6A1 LYS 11 HB2 0.04 0.03 -0.02 -0.04 1.87 1.88 1tf6A1 LYS 11 HB3 -0.01 -0.03 -0.40 -0.04 1.79 1.30 1tf6A1 LYS 11 HG2 0.02 0.23 -0.63 -0.04 1.46 1.03 1tf6A1 LYS 11 HG3 0.01 0.01 -0.24 -0.04 1.46 1.19 1tf6A1 LYS 11 HD2 -0.10 0.16 -0.17 -0.04 1.69 1.54 1tf6A1 LYS 11 HD3 -0.02 -0.25 -0.16 -0.04 1.68 1.21 1tf6A1 LYS 11 HE2 -0.02 -0.08 0.00 -0.04 2.99 2.85 1tf6A1 LYS 11 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.92 1tf6A1 ARG 12 H -0.26 0.11 -0.03 -0.55 8.46 7.73 1tf6A1 ARG 12 HA -0.08 0.07 0.36 -0.75 4.34 3.94 1tf6A1 ARG 12 HB2 -0.54 -0.06 0.18 -0.04 1.90 1.45 1tf6A1 ARG 12 HB3 -0.78 -0.03 0.07 -0.04 1.80 1.03 1tf6A1 ARG 12 HG2 -0.34 -0.01 0.03 -0.04 1.67 1.30 1tf6A1 ARG 12 HG3 -0.24 0.03 0.02 -0.04 1.67 1.44 1tf6A1 ARG 12 HD2 -0.50 0.03 -0.02 -0.04 3.22 2.68 1tf6A1 ARG 12 HD3 -0.77 -0.03 -0.08 -0.04 3.22 2.30 1tf6A1 TYR 13 H -0.69 -0.05 0.08 -0.55 8.29 7.08 1tf6A1 TYR 13 HA 0.03 0.03 0.40 -0.75 4.56 4.26 1tf6A1 TYR 13 HB2 0.05 -0.05 -0.04 -0.04 3.06 2.98 1tf6A1 TYR 13 HB3 0.05 0.01 -0.01 -0.04 2.98 3.00 1tf6A1 TYR 13 HD2 -0.00 0.05 -0.02 -0.04 7.15 7.13 1tf6A1 TYR 13 HE2 -0.01 0.11 -0.01 -0.04 6.85 6.91 1tf6A1 ILE 14 H 0.13 0.20 0.23 -0.55 8.25 8.26 1tf6A1 ILE 14 HA 0.05 0.00 0.87 -0.75 4.18 4.34 1tf6A1 ILE 14 HB -0.00 0.15 0.19 -0.04 1.89 2.18 1tf6A1 ILE 14 HG12 0.02 -0.08 -0.02 -0.04 1.49 1.37 1tf6A1 ILE 14 HG13 0.05 0.09 -0.35 -0.04 1.21 0.96 1tf6A1 ILE 14 HG23 0.02 0.05 -0.05 -0.04 0.93 0.91 1tf6A1 ILE 14 HD13 0.02 -0.06 -0.06 -0.04 0.88 0.75 1tf6A1 CYS 15 H 0.01 0.34 -0.03 -0.55 8.50 8.27 1tf6A1 CYS 15 HA 0.17 -0.06 0.29 -0.75 4.58 4.23 1tf6A1 CYS 15 HB2 0.04 -0.02 0.08 -0.04 2.97 3.03 1tf6A1 CYS 15 HB3 0.12 0.07 0.02 -0.04 2.97 3.14 1tf6A1 SER 16 H 0.15 0.00 0.21 -0.55 8.46 8.28 1tf6A1 SER 16 HA 0.03 0.23 0.77 -0.75 4.49 4.76 1tf6A1 SER 16 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 1tf6A1 SER 16 HB3 -0.07 0.02 0.10 -0.04 3.93 3.94 1tf6A1 PHE 17 H 0.32 -0.10 0.06 -0.55 8.34 8.07 1tf6A1 PHE 17 HA 0.02 0.15 0.60 -0.75 4.62 4.63 1tf6A1 PHE 17 HB2 0.03 -0.10 0.07 -0.04 3.15 3.11 1tf6A1 PHE 17 HB3 0.14 0.13 0.06 -0.04 3.06 3.35 1tf6A1 PHE 17 HD2 -0.10 -0.09 0.07 -0.04 7.28 7.11 1tf6A1 PHE 17 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1tf6A1 PHE 17 HZ 0.05 0.04 -0.07 -0.04 7.32 7.31 1tf6A1 ALA 18 H 0.13 0.17 0.18 -0.55 8.40 8.33 1tf6A1 ALA 18 HA 0.08 0.14 0.72 -0.75 4.34 4.53 1tf6A1 ALA 18 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 1tf6A1 ASP 19 H 0.07 0.19 0.06 -0.55 8.40 8.17 1tf6A1 ASP 19 HA 0.06 0.05 0.31 -0.75 4.63 4.29 1tf6A1 ASP 19 HB2 0.11 0.60 0.80 -0.04 2.71 4.18 1tf6A1 ASP 19 HB3 0.07 -0.00 0.03 -0.04 2.70 2.76 1tf6A1 CYS 20 H 0.18 0.14 -0.59 -0.55 8.50 7.68 1tf6A1 CYS 20 HA 0.13 0.12 0.35 -0.75 4.58 4.43 1tf6A1 CYS 20 HB2 0.41 0.06 0.01 -0.04 2.97 3.42 1tf6A1 CYS 20 HB3 0.26 0.06 0.02 -0.04 2.97 3.26 1tf6A1 GLY 21 H 0.08 0.12 -0.07 -0.55 8.43 8.01 1tf6A1 GLY 21 HA2 0.01 0.03 0.29 -0.51 4.01 3.82 1tf6A1 GLY 21 HA3 0.01 0.15 0.38 -0.51 4.01 4.04 1tf6A1 ALA 22 H -0.01 -0.06 -0.50 -0.55 8.40 7.28 1tf6A1 ALA 22 HA -0.21 0.12 0.35 -0.75 4.34 3.84 1tf6A1 ALA 22 HB3 -0.40 -0.02 0.03 -0.04 1.41 0.97 1tf6A1 ALA 23 H -0.66 0.25 0.19 -0.55 8.40 7.64 1tf6A1 ALA 23 HA -0.14 0.04 0.74 -0.75 4.34 4.23 1tf6A1 ALA 23 HB3 -0.11 0.09 -0.01 -0.04 1.41 1.35 1tf6A1 TYR 24 H 0.09 0.99 0.22 -0.55 8.29 9.04 1tf6A1 TYR 24 HA -0.07 0.22 0.89 -0.75 4.56 4.86 1tf6A1 TYR 24 HB2 -0.09 -0.13 -0.10 -0.04 3.06 2.70 1tf6A1 TYR 24 HB3 -0.22 -0.04 0.02 -0.04 2.98 2.70 1tf6A1 TYR 24 HD2 -0.12 -0.01 -0.16 -0.04 7.15 6.82 1tf6A1 TYR 24 HE2 -0.26 0.01 -0.11 -0.04 6.85 6.45 1tf6A1 ASN 25 H 0.03 0.22 0.08 -0.55 8.53 8.32 1tf6A1 ASN 25 HA 0.09 0.08 0.80 -0.75 4.76 4.97 1tf6A1 ASN 25 HB2 -0.00 0.10 0.27 -0.04 2.88 3.21 1tf6A1 ASN 25 HB3 0.00 0.12 0.16 -0.04 2.79 3.02 1tf6A1 ASN 25 HD21 0.01 -0.02 0.07 -0.04 7.03 7.05 1tf6A1 ASN 25 HD22 0.01 0.02 0.21 -0.04 7.74 7.94 1tf6A1 LYS 26 H 0.13 0.15 -0.67 -0.55 8.42 7.48 1tf6A1 LYS 26 HA -0.09 0.11 0.46 -0.75 4.32 4.06 1tf6A1 LYS 26 HB2 -0.30 0.08 -0.43 -0.04 1.87 1.18 1tf6A1 LYS 26 HB3 -1.00 -0.22 0.09 -0.04 1.79 0.62 1tf6A1 LYS 26 HG2 0.13 0.03 0.06 -0.04 1.46 1.64 1tf6A1 LYS 26 HG3 0.13 -0.09 0.08 -0.04 1.46 1.54 1tf6A1 LYS 26 HD2 0.09 -0.07 0.13 -0.04 1.69 1.81 1tf6A1 LYS 26 HD3 0.04 0.46 0.56 -0.04 1.68 2.70 1tf6A1 LYS 26 HE2 0.06 0.09 0.13 -0.04 2.99 3.23 1tf6A1 LYS 26 HE3 0.09 -0.06 0.08 -0.04 2.99 3.06 1tf6A1 ASN 27 H -1.26 0.27 0.11 -0.55 8.53 7.10 1tf6A1 ASN 27 HA -0.90 0.05 0.35 -0.75 4.76 3.50 1tf6A1 ASN 27 HB2 -1.20 0.07 0.15 -0.04 2.88 1.86 1tf6A1 ASN 27 HB3 -0.35 0.01 0.11 -0.04 2.79 2.51 1tf6A1 ASN 27 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 1tf6A1 ASN 27 HD22 -0.04 -0.00 -0.07 -0.04 7.74 7.58 1tf6A1 TRP 28 H 0.00 0.09 -0.36 -0.55 7.97 7.15 1tf6A1 TRP 28 HA -0.09 0.07 0.34 -0.75 4.62 4.19 1tf6A1 TRP 28 HB2 -0.05 0.05 0.05 -0.04 3.23 3.25 1tf6A1 TRP 28 HB3 -0.08 0.01 0.07 -0.04 3.23 3.20 1tf6A1 TRP 28 HD1 -0.06 -0.01 0.00 -0.04 7.22 7.12 1tf6A1 TRP 28 HE1 -0.03 0.06 0.00 -0.04 10.20 10.19 1tf6A1 TRP 28 HE3 -0.08 -0.01 -0.43 -0.04 7.59 7.02 1tf6A1 TRP 28 HZ2 -0.02 0.04 -0.01 -0.04 7.44 7.40 1tf6A1 TRP 28 HZ3 -0.07 0.03 -0.04 -0.04 7.13 7.01 1tf6A1 TRP 28 HH2 -0.03 0.03 -0.02 -0.04 7.19 7.13 1tf6A1 LYS 29 H -1.04 0.44 -0.11 -0.55 8.42 7.17 1tf6A1 LYS 29 HA -0.86 0.07 0.40 -0.75 4.32 3.17 1tf6A1 LYS 29 HB2 -0.53 -0.07 0.06 -0.04 1.87 1.30 1tf6A1 LYS 29 HB3 -0.79 0.04 0.02 -0.04 1.79 1.02 1tf6A1 LYS 29 HG2 -2.72 -0.09 0.06 -0.04 1.46 -1.33 1tf6A1 LYS 29 HG3 -0.78 -0.07 0.01 -0.04 1.46 0.59 1tf6A1 LYS 29 HD2 -0.35 0.03 0.01 -0.04 1.69 1.33 1tf6A1 LYS 29 HD3 -1.15 0.01 0.01 -0.04 1.68 0.50 1tf6A1 LYS 29 HE2 -0.13 0.03 -0.01 -0.04 2.99 2.84 1tf6A1 LYS 29 HE3 -0.46 -0.01 -0.03 -0.04 2.99 2.45 1tf6A1 LEU 30 H -0.33 0.23 -0.19 -0.55 8.37 7.53 1tf6A1 LEU 30 HA -0.33 0.02 0.27 -0.75 4.35 3.56 1tf6A1 LEU 30 HB2 0.17 -0.06 -0.09 -0.04 1.64 1.62 1tf6A1 LEU 30 HB3 0.02 0.14 0.02 -0.04 1.64 1.78 1tf6A1 LEU 30 HG 0.26 -0.05 -0.35 -0.04 1.64 1.45 1tf6A1 LEU 30 HD13 0.19 0.10 -0.26 -0.04 0.93 0.92 1tf6A1 LEU 30 HD23 0.17 -0.04 -0.24 -0.04 0.89 0.75 1tf6A1 GLN 31 H -0.06 0.72 -0.12 -0.55 8.47 8.46 1tf6A1 GLN 31 HA 0.06 -0.04 0.34 -0.75 4.36 3.97 1tf6A1 GLN 31 HB2 0.09 -0.02 0.18 -0.04 2.15 2.37 1tf6A1 GLN 31 HB3 0.12 0.01 -0.03 -0.04 2.02 2.08 1tf6A1 GLN 31 HG2 0.03 -0.06 -0.11 -0.04 2.40 2.23 1tf6A1 GLN 31 HG3 0.06 0.01 -0.00 -0.04 2.39 2.41 1tf6A1 GLN 31 HE21 0.06 0.00 -0.07 -0.04 6.97 6.93 1tf6A1 GLN 31 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 1tf6A1 ALA 32 H 0.04 0.54 -0.21 -0.55 8.40 8.22 1tf6A1 ALA 32 HA 0.13 0.04 0.60 -0.75 4.34 4.35 1tf6A1 ALA 32 HB3 0.16 0.02 0.14 -0.04 1.41 1.69 1tf6A1 HIS 33 H -0.04 0.50 -0.05 -0.55 8.41 8.28 1tf6A1 HIS 33 HA 0.05 0.03 0.41 -0.75 4.63 4.36 1tf6A1 HIS 33 HB2 -0.06 -0.02 0.08 -0.04 3.26 3.23 1tf6A1 HIS 33 HB3 -0.11 0.12 0.25 -0.04 3.20 3.41 1tf6A1 HIS 33 HD2 0.10 -0.02 -0.14 -0.04 6.97 6.87 1tf6A1 HIS 33 HE1 0.26 0.05 -0.01 -0.04 7.75 8.00 1tf6A1 LEU 34 H 0.11 0.74 -0.09 -0.55 8.37 8.59 1tf6A1 LEU 34 HA -0.06 -0.06 0.40 -0.75 4.35 3.88 1tf6A1 LEU 34 HB2 0.08 0.17 0.14 -0.04 1.64 1.99 1tf6A1 LEU 34 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.64 1tf6A1 LEU 34 HG 0.14 0.03 -0.11 -0.04 1.64 1.66 1tf6A1 LEU 34 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 1tf6A1 LEU 34 HD23 0.13 -0.03 0.06 -0.04 0.89 1.00 1tf6A1 CYS 35 H 0.05 0.44 -0.21 -0.55 8.50 8.24 1tf6A1 CYS 35 HA 0.04 -0.16 0.37 -0.75 4.58 4.07 1tf6A1 CYS 35 HB2 0.06 0.21 0.07 -0.04 2.97 3.27 1tf6A1 CYS 35 HB3 0.05 -0.00 0.13 -0.04 2.97 3.11 1tf6A1 LYS 36 H -0.04 0.38 -0.84 -0.55 8.42 7.36 1tf6A1 LYS 36 HA -0.05 0.02 0.43 -0.75 4.32 3.97 1tf6A1 LYS 36 HB2 -0.07 -0.04 0.16 -0.04 1.87 1.88 1tf6A1 LYS 36 HB3 -0.21 0.03 0.19 -0.04 1.79 1.76 1tf6A1 LYS 36 HG2 -0.17 -0.04 -0.06 -0.04 1.46 1.15 1tf6A1 LYS 36 HG3 -0.09 0.01 0.02 -0.04 1.46 1.37 1tf6A1 LYS 36 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1tf6A1 LYS 36 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1tf6A1 LYS 36 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1tf6A1 LYS 36 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1tf6A1 HIS 37 H -0.01 0.24 0.10 -0.55 8.41 8.19 1tf6A1 HIS 37 HA -0.33 0.00 0.36 -0.75 4.63 3.91 1tf6A1 HIS 37 HB2 -0.41 0.05 0.25 -0.04 3.26 3.12 1tf6A1 HIS 37 HB3 -1.16 -0.03 0.01 -0.04 3.20 1.97 1tf6A1 HIS 37 HD2 -0.69 0.21 0.08 -0.04 6.97 6.52 1tf6A1 HIS 37 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.62 1tf6A1 THR 38 H 0.03 0.35 -0.06 -0.55 8.28 8.05 1tf6A1 THR 38 HA 0.07 0.02 0.38 -0.75 4.39 4.11 1tf6A1 THR 38 HB 0.05 -0.01 -0.06 -0.04 4.32 4.26 1tf6A1 THR 38 HG23 0.13 -0.01 -0.02 -0.04 1.22 1.27 1tf6A1 GLY 39 H 0.01 -0.00 0.14 -0.55 8.43 8.03 1tf6A1 GLY 39 HA2 -0.02 0.12 0.32 -0.51 4.01 3.92 1tf6A1 GLY 39 HA3 -0.01 0.16 0.91 -0.51 4.01 4.56 1tf6A1 GLU 40 H 0.02 -0.05 0.23 -0.55 8.60 8.25 1tf6A1 GLU 40 HA 0.00 0.16 0.64 -0.75 4.29 4.35 1tf6A1 GLU 40 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 1tf6A1 GLU 40 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 1tf6A1 GLU 40 HG2 0.01 0.08 -0.06 -0.04 2.34 2.33 1tf6A1 GLU 40 HG3 0.03 -0.06 -0.03 -0.04 2.34 2.23 1tf6A1 LYS 41 H -0.01 0.13 0.04 -0.55 8.42 8.03 1tf6A1 LYS 41 HA 0.04 0.22 0.88 -0.75 4.32 4.70 1tf6A1 LYS 41 HB2 0.00 -0.00 0.20 -0.04 1.87 2.03 1tf6A1 LYS 41 HB3 -0.00 0.00 0.06 -0.04 1.79 1.81 1tf6A1 LYS 41 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.26 1tf6A1 LYS 41 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1tf6A1 LYS 41 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1tf6A1 LYS 41 HD3 -0.02 0.07 -0.04 -0.04 1.68 1.64 1tf6A1 LYS 41 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1tf6A1 LYS 41 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1tf6A1 PRO 42 HA -0.24 0.06 0.37 -0.51 4.44 4.12 1tf6A1 PRO 42 HB2 -0.30 -0.05 -0.08 -0.04 2.28 1.80 1tf6A1 PRO 42 HB3 -0.33 -0.01 0.07 -0.04 2.02 1.72 1tf6A1 PRO 42 HG2 0.09 0.03 0.04 -0.04 2.03 2.15 1tf6A1 PRO 42 HG3 -0.02 -0.01 0.01 -0.04 2.03 1.96 1tf6A1 PRO 42 HD2 0.13 0.51 0.12 -0.04 3.68 4.41 1tf6A1 PRO 42 HD3 0.03 -0.10 -0.81 -0.04 3.65 2.74 1tf6A1 PHE 43 H 0.17 0.07 -0.82 -0.55 8.34 7.21 1tf6A1 PHE 43 HA 0.05 0.24 0.70 -0.75 4.62 4.85 1tf6A1 PHE 43 HB2 0.16 -0.17 -0.16 -0.04 3.15 2.94 1tf6A1 PHE 43 HB3 0.05 0.03 -0.11 -0.04 3.06 2.99 1tf6A1 PHE 43 HD2 0.04 0.12 -0.33 -0.04 7.28 7.06 1tf6A1 PHE 43 HE2 -0.01 0.06 -0.23 -0.04 7.38 7.17 1tf6A1 PHE 43 HZ -0.04 0.02 -0.10 -0.04 7.32 7.17 1tf6A1 PRO 44 HA 0.12 0.25 0.79 -0.51 4.44 5.09 1tf6A1 PRO 44 HB2 0.04 0.13 0.07 -0.04 2.28 2.47 1tf6A1 PRO 44 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 1tf6A1 PRO 44 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 1tf6A1 PRO 44 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1tf6A1 PRO 44 HD2 0.04 0.05 0.09 -0.04 3.68 3.83 1tf6A1 PRO 44 HD3 -0.01 0.21 -0.13 -0.04 3.65 3.67 1tf6A1 CYS 45 H 0.06 0.23 0.13 -0.55 8.50 8.38 1tf6A1 CYS 45 HA 0.12 0.08 0.52 -0.75 4.58 4.54 1tf6A1 CYS 45 HB2 0.08 0.03 0.06 -0.04 2.97 3.10 1tf6A1 CYS 45 HB3 0.15 0.07 0.01 -0.04 2.97 3.16 1tf6A1 LYS 46 H 0.05 0.13 0.03 -0.55 8.42 8.07 1tf6A1 LYS 46 HA 0.01 0.23 0.90 -0.75 4.32 4.70 1tf6A1 LYS 46 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 1tf6A1 LYS 46 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 1tf6A1 LYS 46 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1tf6A1 LYS 46 HG3 0.02 0.12 -0.16 -0.04 1.46 1.40 1tf6A1 LYS 46 HD2 0.06 0.06 -0.24 -0.04 1.69 1.53 1tf6A1 LYS 46 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 1tf6A1 LYS 46 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.90 1tf6A1 LYS 46 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 1tf6A1 GLU 47 H -0.02 0.36 -0.15 -0.55 8.60 8.24 1tf6A1 GLU 47 HA -0.06 0.02 0.48 -0.75 4.29 3.98 1tf6A1 GLU 47 HB2 -0.29 0.12 -0.01 -0.04 2.09 1.88 1tf6A1 GLU 47 HB3 -0.18 0.04 0.19 -0.04 1.99 2.00 1tf6A1 GLU 47 HG2 -0.19 -0.36 -0.69 -0.04 2.34 1.05 1tf6A1 GLU 47 HG3 -1.11 0.03 -0.08 -0.04 2.34 1.14 1tf6A1 GLU 48 H -0.02 0.10 0.13 -0.55 8.60 8.26 1tf6A1 GLU 48 HA 0.01 0.11 0.39 -0.75 4.29 4.05 1tf6A1 GLU 48 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 1tf6A1 GLU 48 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 1tf6A1 GLU 48 HG2 0.00 0.02 0.05 -0.04 2.34 2.38 1tf6A1 GLU 48 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1tf6A1 GLY 49 H 0.03 0.13 0.11 -0.55 8.43 8.15 1tf6A1 GLY 49 HA2 0.04 -0.00 0.37 -0.51 4.01 3.91 1tf6A1 GLY 49 HA3 0.06 0.10 0.39 -0.51 4.01 4.05 1tf6A1 CYS 50 H 0.10 0.46 -0.90 -0.55 8.50 7.61 1tf6A1 CYS 50 HA 0.13 0.10 0.91 -0.75 4.58 4.96 1tf6A1 CYS 50 HB2 0.51 0.06 0.03 -0.04 2.97 3.52 1tf6A1 CYS 50 HB3 0.26 0.11 0.12 -0.04 2.97 3.42 1tf6A1 GLU 51 H 0.05 0.18 0.13 -0.55 8.60 8.41 1tf6A1 GLU 51 HA 0.02 0.23 0.81 -0.75 4.29 4.59 1tf6A1 GLU 51 HB2 0.01 -0.00 -0.08 -0.04 2.09 1.98 1tf6A1 GLU 51 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 1tf6A1 GLU 51 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1tf6A1 GLU 51 HG3 -0.01 0.02 0.11 -0.04 2.34 2.42 1tf6A1 LYS 52 H 0.02 0.01 -0.07 -0.55 8.42 7.82 1tf6A1 LYS 52 HA -0.17 0.05 0.49 -0.75 4.32 3.94 1tf6A1 LYS 52 HB2 -0.18 -0.05 0.11 -0.04 1.87 1.70 1tf6A1 LYS 52 HB3 -0.34 0.10 -0.01 -0.04 1.79 1.50 1tf6A1 LYS 52 HG2 0.02 -0.09 0.07 -0.04 1.46 1.42 1tf6A1 LYS 52 HG3 0.13 0.03 0.04 -0.04 1.46 1.61 1tf6A1 LYS 52 HD2 -0.06 0.02 0.03 -0.04 1.69 1.64 1tf6A1 LYS 52 HD3 -0.20 0.04 0.09 -0.04 1.68 1.57 1tf6A1 LYS 52 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1tf6A1 LYS 52 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1tf6A1 GLY 53 H -0.37 0.13 0.24 -0.55 8.43 7.89 1tf6A1 GLY 53 HA2 -0.05 0.19 0.86 -0.51 4.01 4.50 1tf6A1 GLY 53 HA3 -0.13 0.05 0.29 -0.51 4.01 3.71 1tf6A1 PHE 54 H 0.18 0.12 0.10 -0.55 8.34 8.18 1tf6A1 PHE 54 HA 0.08 0.16 0.58 -0.75 4.62 4.68 1tf6A1 PHE 54 HB2 0.11 0.11 -0.13 -0.04 3.15 3.20 1tf6A1 PHE 54 HB3 0.07 -0.29 0.06 -0.04 3.06 2.86 1tf6A1 PHE 54 HD2 -0.02 0.03 -0.16 -0.04 7.28 7.09 1tf6A1 PHE 54 HE2 -0.31 -0.08 -0.08 -0.04 7.38 6.87 1tf6A1 PHE 54 HZ -0.05 -0.08 -0.02 -0.04 7.32 7.12 1tf6A1 THR 55 H 0.33 0.13 0.05 -0.55 8.28 8.24 1tf6A1 THR 55 HA 0.49 0.19 0.77 -0.75 4.39 5.09 1tf6A1 THR 55 HB 0.19 -0.05 0.26 -0.04 4.32 4.67 1tf6A1 THR 55 HG23 0.15 0.06 -0.09 -0.04 1.22 1.29 1tf6A1 SER 56 H -0.51 0.27 -0.11 -0.55 8.46 7.57 1tf6A1 SER 56 HA -0.72 0.15 0.47 -0.75 4.49 3.63 1tf6A1 SER 56 HB2 -0.45 0.27 0.12 -0.04 3.95 3.85 1tf6A1 SER 56 HB3 -0.62 -0.02 -0.07 -0.04 3.93 3.18 1tf6A1 LEU 57 H -0.85 0.26 0.10 -0.55 8.37 7.34 1tf6A1 LEU 57 HA -0.48 0.16 0.36 -0.75 4.35 3.64 1tf6A1 LEU 57 HB2 -0.08 0.04 0.05 -0.04 1.64 1.60 1tf6A1 LEU 57 HB3 0.14 0.11 0.13 -0.04 1.64 1.98 1tf6A1 LEU 57 HG -0.22 -0.12 0.15 -0.04 1.64 1.41 1tf6A1 LEU 57 HD13 -0.14 0.00 -0.01 -0.04 0.93 0.74 1tf6A1 LEU 57 HD23 0.22 0.04 0.02 -0.04 0.89 1.13 1tf6A1 HIS 58 H -0.37 -0.06 -0.79 -0.55 8.41 6.65 1tf6A1 HIS 58 HA -0.17 0.21 0.85 -0.75 4.63 4.76 1tf6A1 HIS 58 HB2 -0.19 0.07 0.01 -0.04 3.26 3.12 1tf6A1 HIS 58 HB3 -0.31 -0.03 0.02 -0.04 3.20 2.84 1tf6A1 HIS 58 HD2 -0.16 0.02 -0.09 -0.04 6.97 6.69 1tf6A1 HIS 58 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 1tf6A1 HIS 59 H -0.40 0.22 -0.03 -0.55 8.41 7.66 1tf6A1 HIS 59 HA -0.61 0.10 0.47 -0.75 4.63 3.84 1tf6A1 HIS 59 HB2 -0.24 -0.04 0.12 -0.04 3.26 3.05 1tf6A1 HIS 59 HB3 -0.24 0.10 0.08 -0.04 3.20 3.09 1tf6A1 HIS 59 HD2 -0.45 -0.01 -0.13 -0.04 6.97 6.33 1tf6A1 HIS 59 HE1 0.09 0.05 -0.03 -0.04 7.75 7.81 1tf6A1 LEU 60 H -0.36 0.01 -0.67 -0.55 8.37 6.81 1tf6A1 LEU 60 HA -0.65 0.23 0.54 -0.75 4.35 3.71 1tf6A1 LEU 60 HB2 -0.05 0.02 -0.11 -0.04 1.64 1.46 1tf6A1 LEU 60 HB3 -0.09 0.00 -0.04 -0.04 1.64 1.48 1tf6A1 LEU 60 HG 0.05 -0.06 -0.22 -0.04 1.64 1.36 1tf6A1 LEU 60 HD13 0.11 0.02 -0.30 -0.04 0.93 0.71 1tf6A1 LEU 60 HD23 0.19 0.03 -0.17 -0.04 0.89 0.90 1tf6A1 THR 61 H -0.15 0.14 -0.15 -0.55 8.28 7.57 1tf6A1 THR 61 HA -0.02 0.08 0.40 -0.75 4.39 4.09 1tf6A1 THR 61 HB 0.01 0.02 0.03 -0.04 4.32 4.33 1tf6A1 THR 61 HG23 -0.01 0.01 0.08 -0.04 1.22 1.27 1tf6A1 ARG 62 H -0.18 0.48 -0.08 -0.55 8.46 8.12 1tf6A1 ARG 62 HA -0.02 0.02 0.31 -0.75 4.34 3.89 1tf6A1 ARG 62 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 1tf6A1 ARG 62 HB3 -0.27 0.11 0.12 -0.04 1.80 1.72 1tf6A1 ARG 62 HG2 -0.21 0.12 -0.36 -0.04 1.67 1.18 1tf6A1 ARG 62 HG3 -0.06 -0.01 -0.24 -0.04 1.67 1.31 1tf6A1 ARG 62 HD2 -0.32 -0.07 0.00 -0.04 3.22 2.79 1tf6A1 ARG 62 HD3 -0.19 0.04 -0.06 -0.04 3.22 2.97 1tf6A1 HIS 63 H -0.11 0.19 -1.10 -0.55 8.41 6.84 1tf6A1 HIS 63 HA -0.03 0.07 0.54 -0.75 4.63 4.46 1tf6A1 HIS 63 HB2 -0.06 0.00 0.02 -0.04 3.26 3.18 1tf6A1 HIS 63 HB3 -0.26 0.20 0.07 -0.04 3.20 3.18 1tf6A1 HIS 63 HD2 0.17 0.02 -0.23 -0.04 6.97 6.89 1tf6A1 HIS 63 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 1tf6A1 SER 64 H 0.02 0.50 0.00 -0.55 8.46 8.43 1tf6A1 SER 64 HA 0.06 0.03 0.44 -0.75 4.49 4.27 1tf6A1 SER 64 HB2 0.00 -0.08 0.18 -0.04 3.95 4.01 1tf6A1 SER 64 HB3 0.03 -0.03 0.07 -0.04 3.93 3.97 1tf6A1 LEU 65 H -0.02 0.32 -0.02 -0.55 8.37 8.10 1tf6A1 LEU 65 HA -0.02 -0.01 0.31 -0.75 4.35 3.88 1tf6A1 LEU 65 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 1tf6A1 LEU 65 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.65 1tf6A1 LEU 65 HG -0.02 0.10 -0.11 -0.04 1.64 1.57 1tf6A1 LEU 65 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1tf6A1 LEU 65 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1tf6A1 THR 66 H -0.12 0.25 -1.22 -0.55 8.28 6.65 1tf6A1 THR 66 HA -0.07 0.07 0.71 -0.75 4.39 4.35 1tf6A1 THR 66 HB -0.12 -0.05 0.08 -0.04 4.32 4.18 1tf6A1 THR 66 HG23 -0.10 -0.03 -0.03 -0.04 1.22 1.03 1tf6A1 HIS 67 H -0.10 0.57 0.22 -0.55 8.41 8.56 1tf6A1 HIS 67 HA -0.08 0.05 0.41 -0.75 4.63 4.26 1tf6A1 HIS 67 HB2 -0.10 0.08 0.23 -0.04 3.26 3.43 1tf6A1 HIS 67 HB3 -0.03 -0.03 0.12 -0.04 3.20 3.21 1tf6A1 HIS 67 HD2 0.11 -0.01 0.00 -0.04 6.97 7.02 1tf6A1 HIS 67 HE1 0.06 0.04 -0.02 -0.04 7.75 7.78 1tf6A1 THR 68 H -0.01 -0.09 -1.27 -0.55 8.28 6.36 1tf6A1 THR 68 HA 0.02 0.17 0.81 -0.75 4.39 4.63 1tf6A1 THR 68 HB 0.01 0.01 -0.02 -0.04 4.32 4.28 1tf6A1 THR 68 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.93 1tf6A1 GLY 69 H -0.02 0.34 0.22 -0.55 8.43 8.43 1tf6A1 GLY 69 HA2 -0.03 0.02 0.40 -0.51 4.01 3.90 1tf6A1 GLY 69 HA3 -0.02 0.17 0.94 -0.51 4.01 4.58 1tf6A1 GLU 70 H -0.02 0.25 0.30 -0.55 8.60 8.59 1tf6A1 GLU 70 HA -0.02 0.10 0.44 -0.75 4.29 4.05 1tf6A1 GLU 70 HB2 -0.02 -0.07 -0.00 -0.04 2.09 1.95 1tf6A1 GLU 70 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 1tf6A1 GLU 70 HG2 -0.02 0.01 0.28 -0.04 2.34 2.57 1tf6A1 GLU 70 HG3 -0.02 -0.12 0.16 -0.04 2.34 2.32 1tf6A1 LYS 71 H -0.02 0.15 -0.00 -0.55 8.42 7.99 1tf6A1 LYS 71 HA 0.02 0.13 0.63 -0.75 4.32 4.35 1tf6A1 LYS 71 HB2 -0.03 0.05 -0.16 -0.04 1.87 1.70 1tf6A1 LYS 71 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.85 1tf6A1 LYS 71 HG2 -0.08 0.07 -0.28 -0.04 1.46 1.12 1tf6A1 LYS 71 HG3 0.02 0.12 -0.49 -0.04 1.46 1.07 1tf6A1 LYS 71 HD2 0.01 -0.28 -0.29 -0.04 1.69 1.08 1tf6A1 LYS 71 HD3 0.02 0.14 -0.11 -0.04 1.68 1.70 1tf6A1 LYS 71 HE2 -0.07 -0.01 -0.11 -0.04 2.99 2.76 1tf6A1 LYS 71 HE3 -0.03 -0.09 -0.08 -0.04 2.99 2.75 1tf6A1 ASN 72 H -0.04 0.15 0.01 -0.55 8.53 8.11 1tf6A1 ASN 72 HA -0.07 0.12 0.53 -0.75 4.76 4.58 1tf6A1 ASN 72 HB2 -0.26 0.01 0.03 -0.04 2.88 2.61 1tf6A1 ASN 72 HB3 -0.22 0.00 0.09 -0.04 2.79 2.62 1tf6A1 ASN 72 HD21 -0.07 -0.00 0.00 -0.04 7.03 6.92 1tf6A1 ASN 72 HD22 -0.13 -0.00 0.01 -0.04 7.74 7.58 1tf6A1 PHE 73 H 0.11 0.25 -0.15 -0.55 8.34 8.00 1tf6A1 PHE 73 HA 0.04 0.15 0.88 -0.75 4.62 4.93 1tf6A1 PHE 73 HB2 0.07 0.07 -0.32 -0.04 3.15 2.93 1tf6A1 PHE 73 HB3 0.09 0.02 -0.32 -0.04 3.06 2.81 1tf6A1 PHE 73 HD2 0.03 0.05 -0.02 -0.04 7.28 7.29 1tf6A1 PHE 73 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1tf6A1 PHE 73 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 1tf6A1 THR 74 H 0.33 0.15 0.14 -0.55 8.28 8.36 1tf6A1 THR 74 HA 0.25 0.07 1.05 -0.75 4.39 5.01 1tf6A1 THR 74 HB 0.12 0.10 -0.01 -0.04 4.32 4.49 1tf6A1 THR 74 HG23 0.07 0.02 -0.16 -0.04 1.22 1.11 1tf6A1 CYS 75 H 0.27 0.40 -0.02 -0.55 8.50 8.61 1tf6A1 CYS 75 HA 0.14 0.01 0.55 -0.75 4.58 4.52 1tf6A1 CYS 75 HB2 0.62 -0.04 -0.03 -0.04 2.97 3.49 1tf6A1 CYS 75 HB3 0.41 0.24 0.01 -0.04 2.97 3.59 1tf6A1 ASP 76 H -0.00 0.17 0.08 -0.55 8.40 8.11 1tf6A1 ASP 76 HA 0.00 0.05 0.33 -0.75 4.63 4.26 1tf6A1 ASP 76 HB2 -0.23 -0.03 0.20 -0.04 2.71 2.60 1tf6A1 ASP 76 HB3 -0.12 0.01 0.08 -0.04 2.70 2.63 1tf6A1 SER 77 H 0.03 0.54 0.49 -0.55 8.46 8.97 1tf6A1 SER 77 HA 0.13 0.03 0.54 -0.75 4.49 4.44 1tf6A1 SER 77 HB2 -0.67 -0.04 0.05 -0.04 3.95 3.25 1tf6A1 SER 77 HB3 0.01 -0.07 -0.52 -0.04 3.93 3.30 1tf6A1 ASP 78 H -0.04 0.16 0.13 -0.55 8.40 8.10 1tf6A1 ASP 78 HA -0.01 0.13 0.79 -0.75 4.63 4.79 1tf6A1 ASP 78 HB2 0.01 -0.04 0.12 -0.04 2.71 2.77 1tf6A1 ASP 78 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1tf6A1 GLY 79 H 0.00 0.19 0.04 -0.55 8.43 8.12 1tf6A1 GLY 79 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 1tf6A1 GLY 79 HA3 0.04 0.30 0.86 -0.51 4.01 4.70 1tf6A1 CYS 80 H 0.03 0.15 -0.35 -0.55 8.50 7.77 1tf6A1 CYS 80 HA 0.01 0.11 0.79 -0.75 4.58 4.73 1tf6A1 CYS 80 HB2 0.04 0.07 0.02 -0.04 2.97 3.06 1tf6A1 CYS 80 HB3 0.22 -0.01 -0.00 -0.04 2.97 3.14 1tf6A1 ASP 81 H -0.01 0.06 0.20 -0.55 8.40 8.11 1tf6A1 ASP 81 HA 0.03 0.24 0.85 -0.75 4.63 4.99 1tf6A1 ASP 81 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 1tf6A1 ASP 81 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1tf6A1 LEU 82 H -0.05 -0.06 0.11 -0.55 8.37 7.83 1tf6A1 LEU 82 HA -0.13 0.00 0.40 -0.75 4.35 3.87 1tf6A1 LEU 82 HB2 -0.15 -0.05 0.17 -0.04 1.64 1.57 1tf6A1 LEU 82 HB3 -0.28 -0.02 0.07 -0.04 1.64 1.38 1tf6A1 LEU 82 HG -0.20 -0.01 0.07 -0.04 1.64 1.46 1tf6A1 LEU 82 HD13 -0.24 -0.01 0.01 -0.04 0.93 0.64 1tf6A1 LEU 82 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.16 1tf6A1 ARG 83 H -0.12 0.04 0.25 -0.55 8.46 8.09 1tf6A1 ARG 83 HA 0.12 -0.15 0.81 -0.75 4.34 4.37 1tf6A1 ARG 83 HB2 0.04 0.32 0.10 -0.04 1.90 2.32 1tf6A1 ARG 83 HB3 0.05 -0.07 0.07 -0.04 1.80 1.80 1tf6A1 ARG 83 HG2 -0.08 -0.13 0.16 -0.04 1.67 1.58 1tf6A1 ARG 83 HG3 -0.03 0.07 0.06 -0.04 1.67 1.73 1tf6A1 ARG 83 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.16 1tf6A1 ARG 83 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25 1tf6A1 PHE 84 H 0.32 0.60 0.15 -0.55 8.34 8.85 1tf6A1 PHE 84 HA 0.02 0.21 0.88 -0.75 4.62 4.99 1tf6A1 PHE 84 HB2 0.07 0.01 -0.11 -0.04 3.15 3.08 1tf6A1 PHE 84 HB3 0.05 -0.18 0.10 -0.04 3.06 2.99 1tf6A1 PHE 84 HD2 0.03 -0.09 -0.16 -0.04 7.28 7.01 1tf6A1 PHE 84 HE2 -0.08 0.04 -0.06 -0.04 7.38 7.24 1tf6A1 PHE 84 HZ -0.81 -0.00 -0.07 -0.04 7.32 6.39 1tf6A1 THR 85 H 0.21 0.14 0.15 -0.55 8.28 8.23 1tf6A1 THR 85 HA 0.12 0.14 0.60 -0.75 4.39 4.49 1tf6A1 THR 85 HB 0.05 0.17 0.10 -0.04 4.32 4.60 1tf6A1 THR 85 HG23 0.10 -0.01 0.09 -0.04 1.22 1.36 1tf6A1 THR 86 H 0.20 0.12 -0.01 -0.55 8.28 8.04 1tf6A1 THR 86 HA 0.40 0.25 0.80 -0.75 4.39 5.09 1tf6A1 THR 86 HB 0.03 -0.24 -0.12 -0.04 4.32 3.95 1tf6A1 THR 86 HG23 0.13 0.03 0.05 -0.04 1.22 1.39 1tf6A1 LYS 87 H -0.32 0.19 0.12 -0.55 8.42 7.86 1tf6A1 LYS 87 HA -0.65 0.20 0.51 -0.75 4.32 3.63 1tf6A1 LYS 87 HB2 -1.74 0.07 0.13 -0.04 1.87 0.29 1tf6A1 LYS 87 HB3 -0.42 -0.14 0.23 -0.04 1.79 1.42 1tf6A1 LYS 87 HG2 -0.34 -0.00 -0.17 -0.04 1.46 0.91 1tf6A1 LYS 87 HG3 -0.56 0.06 0.02 -0.04 1.46 0.94 1tf6A1 LYS 87 HD2 -0.19 0.02 0.02 -0.04 1.69 1.50 1tf6A1 LYS 87 HD3 -0.18 -0.03 -0.00 -0.04 1.68 1.43 1tf6A1 LYS 87 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.84 1tf6A1 LYS 87 HE3 -0.16 0.01 -0.02 -0.04 2.99 2.78 1tf6A1 ALA 88 H -0.17 0.16 0.10 -0.55 8.40 7.95 1tf6A1 ALA 88 HA -0.10 0.10 0.32 -0.75 4.34 3.90 1tf6A1 ALA 88 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1tf6A1 ASN 89 H -0.07 -0.13 -0.97 -0.55 8.53 6.81 1tf6A1 ASN 89 HA -0.02 0.12 0.35 -0.75 4.76 4.46 1tf6A1 ASN 89 HB2 0.02 -0.02 -0.06 -0.04 2.88 2.78 1tf6A1 ASN 89 HB3 0.02 -0.03 -0.03 -0.04 2.79 2.71 1tf6A1 ASN 89 HD21 0.15 0.07 -0.05 -0.04 7.03 7.16 1tf6A1 ASN 89 HD22 0.15 -0.13 -0.01 -0.04 7.74 7.72 1tf6A1 MET 90 H -0.11 0.51 0.02 -0.55 8.47 8.34 1tf6A1 MET 90 HA -0.72 -0.04 0.33 -0.75 4.52 3.35 1tf6A1 MET 90 HB2 -0.18 -0.07 0.04 -0.04 2.15 1.89 1tf6A1 MET 90 HB3 -0.21 0.10 0.20 -0.04 2.03 2.07 1tf6A1 MET 90 HG2 -0.90 -0.07 -0.08 -0.04 2.63 1.54 1tf6A1 MET 90 HG3 -0.03 0.09 -0.49 -0.04 2.56 2.09 1tf6A1 MET 90 HE3 -0.13 -0.06 0.07 -0.04 2.10 1.94 1tf6A1 LYS 91 H -0.16 0.63 -0.51 -0.55 8.42 7.82 1tf6A1 LYS 91 HA -0.11 -0.05 0.28 -0.75 4.32 3.68 1tf6A1 LYS 91 HB2 -0.13 -0.10 -0.02 -0.04 1.87 1.58 1tf6A1 LYS 91 HB3 -0.09 0.35 0.03 -0.04 1.79 2.04 1tf6A1 LYS 91 HG2 -0.04 0.05 -0.15 -0.04 1.46 1.28 1tf6A1 LYS 91 HG3 -0.05 -0.05 -0.03 -0.04 1.46 1.29 1tf6A1 LYS 91 HD2 -0.10 -0.05 -0.01 -0.04 1.69 1.48 1tf6A1 LYS 91 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 1tf6A1 LYS 91 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1tf6A1 LYS 91 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 1tf6A1 LYS 92 H -0.08 0.77 -0.44 -0.55 8.42 8.11 1tf6A1 LYS 92 HA 0.00 -0.00 0.36 -0.75 4.32 3.93 1tf6A1 LYS 92 HB2 -0.02 0.27 0.20 -0.04 1.87 2.28 1tf6A1 LYS 92 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.70 1tf6A1 LYS 92 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1tf6A1 LYS 92 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 1tf6A1 LYS 92 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.66 1tf6A1 LYS 92 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 1tf6A1 LYS 92 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1tf6A1 LYS 92 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1tf6A1 HIS 93 H -0.04 0.15 -0.03 -0.55 8.41 7.94 1tf6A1 HIS 93 HA 0.06 0.03 0.26 -0.75 4.63 4.23 1tf6A1 HIS 93 HB2 -0.05 -0.02 0.07 -0.04 3.26 3.22 1tf6A1 HIS 93 HB3 -0.54 0.16 0.16 -0.04 3.20 2.94 1tf6A1 HIS 93 HD2 0.06 -0.05 -0.08 -0.04 6.97 6.85 1tf6A1 HIS 93 HE1 -0.55 0.03 -0.11 -0.04 7.75 7.08 1tf6A1 PHE 94 H -0.00 0.27 -0.17 -0.55 8.34 7.89 1tf6A1 PHE 94 HA -0.09 -0.08 0.33 -0.75 4.62 4.04 1tf6A1 PHE 94 HB2 -0.10 -0.00 0.03 -0.04 3.15 3.03 1tf6A1 PHE 94 HB3 -0.08 0.10 0.12 -0.04 3.06 3.16 1tf6A1 PHE 94 HD2 -0.10 0.04 -0.20 -0.04 7.28 6.98 1tf6A1 PHE 94 HE2 -0.10 -0.04 0.10 -0.04 7.38 7.30 1tf6A1 PHE 94 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 1tf6A1 ASN 95 H 0.18 0.45 -0.05 -0.55 8.53 8.56 1tf6A1 ASN 95 HA 0.12 -0.05 0.41 -0.75 4.76 4.50 1tf6A1 ASN 95 HB2 0.05 0.15 0.14 -0.04 2.88 3.18 1tf6A1 ASN 95 HB3 0.04 -0.05 0.07 -0.04 2.79 2.81 1tf6A1 ASN 95 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.91 1tf6A1 ASN 95 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1tf6A1 ARG 96 H 0.00 0.58 -0.31 -0.55 8.46 8.18 1tf6A1 ARG 96 HA -0.04 0.03 0.59 -0.75 4.34 4.16 1tf6A1 ARG 96 HB2 0.08 0.03 0.03 -0.04 1.90 2.01 1tf6A1 ARG 96 HB3 0.02 -0.11 0.14 -0.04 1.80 1.81 1tf6A1 ARG 96 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.54 1tf6A1 ARG 96 HG3 0.02 0.08 -0.09 -0.04 1.67 1.64 1tf6A1 ARG 96 HD2 0.05 -0.15 -0.48 -0.04 3.22 2.60 1tf6A1 ARG 96 HD3 0.09 -0.03 -0.15 -0.04 3.22 3.10 1tf6A1 PHE 97 H -0.13 0.59 -0.43 -0.55 8.34 7.82 1tf6A1 PHE 97 HA -0.29 0.07 0.73 -0.75 4.62 4.38 1tf6A1 PHE 97 HB2 -0.37 0.05 -0.31 -0.04 3.15 2.47 1tf6A1 PHE 97 HB3 -1.05 -0.16 0.02 -0.04 3.06 1.84 1tf6A1 PHE 97 HD2 -0.28 0.01 -0.16 -0.04 7.28 6.80 1tf6A1 PHE 97 HE2 -0.17 -0.06 0.04 -0.04 7.38 7.15 1tf6A1 PHE 97 HZ -0.17 -0.03 0.03 -0.04 7.32 7.11 1tf6A1 HIS 98 H -0.56 0.13 0.21 -0.55 8.41 7.65 1tf6A1 HIS 98 HA -0.21 0.13 0.52 -0.75 4.63 4.31 1tf6A1 HIS 98 HB2 -2.30 -0.11 0.13 -0.04 3.26 0.94 1tf6A1 HIS 98 HB3 -0.58 -0.02 0.01 -0.04 3.20 2.56 1tf6A1 HIS 98 HD2 -0.77 -0.09 0.03 -0.04 6.97 6.10 1tf6A1 HIS 98 HE1 -0.14 0.02 -0.09 -0.04 7.75 7.50 1tf6A1 ASN 99 H -0.78 0.06 -0.09 -0.55 8.53 7.17 1tf6A1 ASN 99 HA 0.14 -0.10 0.33 -0.75 4.76 4.38 1tf6A1 ASN 99 HB2 0.50 -0.09 -0.01 -0.04 2.88 3.24 1tf6A1 ASN 99 HB3 0.11 0.12 0.11 -0.04 2.79 3.09 1tf6A1 ASN 99 HD21 0.08 -0.07 -0.13 -0.04 7.03 6.87 1tf6A1 ASN 99 HD22 0.07 0.22 -0.40 -0.04 7.74 7.58 1tf6A1 ILE 100 H 0.04 -0.01 0.15 -0.55 8.25 7.87 1tf6A1 ILE 100 HA -0.02 0.26 0.18 -0.75 4.18 3.84 1tf6A1 ILE 100 HB 0.01 -0.24 0.17 -0.04 1.89 1.79 1tf6A1 ILE 100 HG12 0.05 -0.10 0.12 -0.04 1.49 1.52 1tf6A1 ILE 100 HG13 0.04 -0.03 0.06 -0.04 1.21 1.24 1tf6A1 ILE 100 HG23 -0.00 0.04 -0.03 -0.04 0.93 0.90 1tf6A1 ILE 100 HD13 0.03 0.10 0.07 -0.04 0.88 1.04 1tf6A1 LYS 101 H -0.01 0.15 -0.01 -0.55 8.42 7.99 1tf6A1 LYS 101 HA -0.02 -0.00 0.35 -0.75 4.32 3.89 1tf6A1 LYS 101 HB2 0.01 -0.07 -0.41 -0.04 1.87 1.36 1tf6A1 LYS 101 HB3 0.00 0.16 0.11 -0.04 1.79 2.02 1tf6A1 LYS 101 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1tf6A1 LYS 101 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1tf6A1 LYS 101 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1tf6A1 LYS 101 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 1tf6A1 LYS 101 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.87 1tf6A1 LYS 101 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1tf6A1 ILE 102 H -0.02 0.80 -0.84 -0.55 8.25 7.64 1tf6A1 ILE 102 HA -0.02 0.13 0.88 -0.75 4.18 4.42 1tf6A1 ILE 102 HB -0.03 0.06 -0.05 -0.04 1.89 1.83 1tf6A1 ILE 102 HG12 -0.00 -0.10 -0.00 -0.04 1.49 1.34 1tf6A1 ILE 102 HG13 -0.01 -0.11 0.07 -0.04 1.21 1.12 1tf6A1 ILE 102 HG23 -0.01 -0.03 0.02 -0.04 0.93 0.87 1tf6A1 ILE 102 HD13 -0.02 0.03 0.15 -0.04 0.88 1.01 1tf6A1 CYS 103 H -0.05 0.37 -0.11 -0.55 8.50 8.17 1tf6A1 CYS 103 HA -0.02 0.11 0.39 -0.75 4.58 4.31 1tf6A1 CYS 103 HB2 -0.11 0.03 0.03 -0.04 2.97 2.88 1tf6A1 CYS 103 HB3 -0.15 -0.09 -0.19 -0.04 2.97 2.49 1tf6A1 VAL 104 H -0.09 0.33 -0.53 -0.55 8.24 7.41 1tf6A1 VAL 104 HA -0.07 -0.04 0.31 -0.75 4.13 3.58 1tf6A1 VAL 104 HB -0.49 -0.03 -0.05 -0.04 2.12 1.51 1tf6A1 VAL 104 HG13 -0.12 -0.03 -0.05 -0.04 0.97 0.72 1tf6A1 VAL 104 HG23 -0.24 0.03 -0.07 -0.04 0.95 0.63 1tf6A1 TYR 105 H -0.38 0.13 -0.05 -0.55 8.29 7.44 1tf6A1 TYR 105 HA 0.04 -0.04 0.37 -0.75 4.56 4.18 1tf6A1 TYR 105 HB2 0.10 0.16 -0.11 -0.04 3.06 3.17 1tf6A1 TYR 105 HB3 0.04 -0.05 -0.07 -0.04 2.98 2.86 1tf6A1 TYR 105 HD2 0.07 0.12 -0.38 -0.04 7.15 6.91 1tf6A1 TYR 105 HE2 0.07 0.09 0.08 -0.04 6.85 7.06 1tf6A1 VAL 106 H 0.12 0.12 0.26 -0.55 8.24 8.20 1tf6A1 VAL 106 HA 0.22 0.14 1.06 -0.75 4.13 4.79 1tf6A1 VAL 106 HB 0.37 -0.10 0.10 -0.04 2.12 2.45 1tf6A1 VAL 106 HG13 0.27 0.15 -0.14 -0.04 0.97 1.21 1tf6A1 VAL 106 HG23 0.11 0.11 -0.12 -0.04 0.95 1.01 1tf6A1 CYS 107 H 0.28 0.34 -0.02 -0.55 8.50 8.55 1tf6A1 CYS 107 HA 0.17 0.11 0.60 -0.75 4.58 4.70 1tf6A1 CYS 107 HB2 0.45 0.06 -0.01 -0.04 2.97 3.43 1tf6A1 CYS 107 HB3 0.39 -0.04 0.11 -0.04 2.97 3.39 1tf6A1 HIS 108 H 0.25 0.32 0.14 -0.55 8.41 8.58 1tf6A1 HIS 108 HA 0.09 0.10 0.61 -0.75 4.63 4.69 1tf6A1 HIS 108 HB2 0.06 0.04 0.14 -0.04 3.26 3.46 1tf6A1 HIS 108 HB3 0.07 0.01 0.22 -0.04 3.20 3.46 1tf6A1 HIS 108 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 1tf6A1 HIS 108 HE1 0.05 0.08 -0.01 -0.04 7.75 7.82 1tf6A1 PHE 109 H 0.23 0.13 -0.70 -0.55 8.34 7.45 1tf6A1 PHE 109 HA -0.00 0.10 0.46 -0.75 4.62 4.42 1tf6A1 PHE 109 HB2 -0.24 -0.06 0.05 -0.04 3.15 2.86 1tf6A1 PHE 109 HB3 -0.11 -0.00 -0.02 -0.04 3.06 2.88 1tf6A1 PHE 109 HD2 -0.07 -0.01 0.10 -0.04 7.28 7.25 1tf6A1 PHE 109 HE2 0.08 0.02 0.07 -0.04 7.38 7.51 1tf6A1 PHE 109 HZ 0.02 0.00 0.06 -0.04 7.32 7.36 1tf6A1 GLU 110 H 0.11 -0.06 -0.72 -0.55 8.60 7.38 1tf6A1 GLU 110 HA 0.01 -0.03 0.30 -0.75 4.29 3.81 1tf6A1 GLU 110 HB2 0.02 0.08 -0.37 -0.04 2.09 1.78 1tf6A1 GLU 110 HB3 -0.06 0.09 0.00 -0.04 1.99 1.98 1tf6A1 GLU 110 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1tf6A1 GLU 110 HG3 -0.02 -0.09 0.06 -0.04 2.34 2.25 1tf6A1 ASN 111 H -0.01 0.15 0.04 -0.55 8.53 8.17 1tf6A1 ASN 111 HA -0.01 0.02 0.37 -0.75 4.76 4.38 1tf6A1 ASN 111 HB2 -0.12 0.33 -0.14 -0.04 2.88 2.90 1tf6A1 ASN 111 HB3 -0.04 0.03 0.12 -0.04 2.79 2.85 1tf6A1 ASN 111 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 1tf6A1 ASN 111 HD22 -0.07 -0.03 -0.12 -0.04 7.74 7.49 1tf6A1 CYS 112 H 0.07 0.53 -0.50 -0.55 8.50 8.05 1tf6A1 CYS 112 HA 0.12 0.10 0.37 -0.75 4.58 4.42 1tf6A1 CYS 112 HB2 0.35 0.04 -0.01 -0.04 2.97 3.31 1tf6A1 CYS 112 HB3 0.40 0.07 -0.03 -0.04 2.97 3.37 1tf6A1 GLY 113 H 0.12 -0.12 -0.42 -0.55 8.43 7.46 1tf6A1 GLY 113 HA2 0.09 0.02 0.35 -0.51 4.01 3.97 1tf6A1 GLY 113 HA3 0.07 0.02 0.20 -0.51 4.01 3.79 1tf6A1 LYS 114 H 0.17 0.13 0.13 -0.55 8.42 8.30 1tf6A1 LYS 114 HA 0.10 0.20 0.69 -0.75 4.32 4.57 1tf6A1 LYS 114 HB2 0.10 -0.13 -0.07 -0.04 1.87 1.73 1tf6A1 LYS 114 HB3 -0.14 -0.04 0.17 -0.04 1.79 1.74 1tf6A1 LYS 114 HG2 0.10 0.49 -0.51 -0.04 1.46 1.51 1tf6A1 LYS 114 HG3 0.01 -0.09 -0.13 -0.04 1.46 1.21 1tf6A1 LYS 114 HD2 0.07 -0.07 0.02 -0.04 1.69 1.66 1tf6A1 LYS 114 HD3 0.31 -0.05 0.09 -0.04 1.68 1.99 1tf6A1 LYS 114 HE2 0.00 0.01 0.16 -0.04 2.99 3.13 1tf6A1 LYS 114 HE3 -0.00 0.19 0.08 -0.04 2.99 3.22 1tf6A1 ALA 115 H -0.33 0.30 0.23 -0.55 8.40 8.05 1tf6A1 ALA 115 HA 0.07 -0.00 0.69 -0.75 4.34 4.34 1tf6A1 ALA 115 HB3 -0.08 0.11 -0.04 -0.04 1.41 1.36 1tf6A1 PHE 116 H 0.13 0.79 0.18 -0.55 8.34 8.89 1tf6A1 PHE 116 HA -0.11 0.12 0.64 -0.75 4.62 4.52 1tf6A1 PHE 116 HB2 0.04 0.03 -0.13 -0.04 3.15 3.05 1tf6A1 PHE 116 HB3 -0.01 -0.21 0.03 -0.04 3.06 2.83 1tf6A1 PHE 116 HD2 -0.01 -0.10 -0.19 -0.04 7.28 6.94 1tf6A1 PHE 116 HE2 -0.04 -0.05 -0.04 -0.04 7.38 7.21 1tf6A1 PHE 116 HZ -0.14 -0.02 0.01 -0.04 7.32 7.12 1tf6A1 LYS 117 H 0.13 0.12 0.16 -0.55 8.42 8.28 1tf6A1 LYS 117 HA 0.10 0.27 0.63 -0.75 4.32 4.57 1tf6A1 LYS 117 HB2 0.07 0.03 0.09 -0.04 1.87 2.01 1tf6A1 LYS 117 HB3 0.02 0.08 0.09 -0.04 1.79 1.94 1tf6A1 LYS 117 HG2 0.06 0.03 0.13 -0.04 1.46 1.64 1tf6A1 LYS 117 HG3 0.09 -0.16 0.09 -0.04 1.46 1.44 1tf6A1 LYS 117 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1tf6A1 LYS 117 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 1tf6A1 LYS 117 HE2 0.02 0.04 0.04 -0.04 2.99 3.05 1tf6A1 LYS 117 HE3 0.04 -0.05 0.03 -0.04 2.99 2.96 1tf6A1 LYS 118 H 0.16 0.03 -0.00 -0.55 8.42 8.05 1tf6A1 LYS 118 HA 0.14 0.28 0.91 -0.75 4.32 4.90 1tf6A1 LYS 118 HB2 -0.06 -0.28 -0.03 -0.04 1.87 1.46 1tf6A1 LYS 118 HB3 -0.01 0.06 0.12 -0.04 1.79 1.92 1tf6A1 LYS 118 HG2 0.07 -0.03 -0.06 -0.04 1.46 1.40 1tf6A1 LYS 118 HG3 0.03 0.00 0.06 -0.04 1.46 1.51 1tf6A1 LYS 118 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1tf6A1 LYS 118 HD3 0.03 0.08 -0.02 -0.04 1.68 1.73 1tf6A1 LYS 118 HE2 0.02 0.06 0.01 -0.04 2.99 3.03 1tf6A1 LYS 118 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1tf6A1 HIS 119 H -0.57 0.21 0.17 -0.55 8.41 7.67 1tf6A1 HIS 119 HA -1.01 0.14 0.44 -0.75 4.63 3.44 1tf6A1 HIS 119 HB2 -1.18 0.08 0.11 -0.04 3.26 2.24 1tf6A1 HIS 119 HB3 -0.52 -0.03 0.18 -0.04 3.20 2.79 1tf6A1 HIS 119 HD2 -0.07 0.04 -0.01 -0.04 6.97 6.89 1tf6A1 HIS 119 HE1 -0.10 0.04 -0.08 -0.04 7.75 7.56 1tf6A1 ASN 120 H -0.05 0.12 0.01 -0.55 8.53 8.07 1tf6A1 ASN 120 HA -0.08 0.11 0.37 -0.75 4.76 4.40 1tf6A1 ASN 120 HB2 -0.07 -0.05 0.05 -0.04 2.88 2.78 1tf6A1 ASN 120 HB3 -0.08 0.07 -0.02 -0.04 2.79 2.72 1tf6A1 ASN 120 HD21 -0.03 0.05 0.01 -0.04 7.03 7.02 1tf6A1 ASN 120 HD22 -0.03 0.04 0.01 -0.04 7.74 7.71 1tf6A1 GLN 121 H -0.18 -0.00 -0.51 -0.55 8.47 7.24 1tf6A1 GLN 121 HA -0.31 0.05 0.29 -0.75 4.36 3.63 1tf6A1 GLN 121 HB2 -0.10 0.16 0.03 -0.04 2.15 2.21 1tf6A1 GLN 121 HB3 -0.42 0.08 -0.03 -0.04 2.02 1.61 1tf6A1 GLN 121 HG2 0.02 -0.09 0.06 -0.04 2.40 2.35 1tf6A1 GLN 121 HG3 0.01 0.08 0.05 -0.04 2.39 2.49 1tf6A1 GLN 121 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1tf6A1 GLN 121 HE22 -0.02 0.05 0.01 -0.04 7.69 7.70 1tf6A1 LEU 122 H -0.33 0.31 -0.42 -0.55 8.37 7.38 1tf6A1 LEU 122 HA -0.38 0.03 0.31 -0.75 4.35 3.55 1tf6A1 LEU 122 HB2 0.16 0.02 -0.16 -0.04 1.64 1.62 1tf6A1 LEU 122 HB3 -0.22 0.18 0.12 -0.04 1.64 1.68 1tf6A1 LEU 122 HG -0.11 0.03 -0.46 -0.04 1.64 1.06 1tf6A1 LEU 122 HD13 0.20 -0.04 -0.31 -0.04 0.93 0.75 1tf6A1 LEU 122 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 1tf6A1 LYS 123 H -0.41 0.44 -0.05 -0.55 8.42 7.85 1tf6A1 LYS 123 HA -0.17 -0.01 0.26 -0.75 4.32 3.64 1tf6A1 LYS 123 HB2 -0.29 0.08 0.20 -0.04 1.87 1.82 1tf6A1 LYS 123 HB3 -0.24 0.01 -0.06 -0.04 1.79 1.47 1tf6A1 LYS 123 HG2 -0.37 -0.02 0.00 -0.04 1.46 1.03 1tf6A1 LYS 123 HG3 -0.11 -0.08 -0.04 -0.04 1.46 1.19 1tf6A1 LYS 123 HD2 -0.03 0.04 -0.04 -0.04 1.69 1.62 1tf6A1 LYS 123 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1tf6A1 LYS 123 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 1tf6A1 LYS 123 HE3 0.16 -0.05 -0.03 -0.04 2.99 3.03 1tf6A1 VAL 124 H -0.34 0.49 -0.29 -0.55 8.24 7.55 1tf6A1 VAL 124 HA -0.56 -0.01 0.33 -0.75 4.13 3.13 1tf6A1 VAL 124 HB -0.31 0.14 0.16 -0.04 2.12 2.07 1tf6A1 VAL 124 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.69 1tf6A1 VAL 124 HG23 -0.45 0.00 0.02 -0.04 0.95 0.48 1tf6A1 HIS 125 H -0.20 0.34 0.02 -0.55 8.41 8.02 1tf6A1 HIS 125 HA 0.06 -0.04 0.34 -0.75 4.63 4.24 1tf6A1 HIS 125 HB2 0.05 -0.01 0.13 -0.04 3.26 3.40 1tf6A1 HIS 125 HB3 -0.06 0.15 0.19 -0.04 3.20 3.43 1tf6A1 HIS 125 HD2 0.40 -0.08 -0.10 -0.04 6.97 7.14 1tf6A1 HIS 125 HE1 0.22 0.03 -0.11 -0.04 7.75 7.85 1tf6A1 GLN 126 H -0.03 0.58 -0.22 -0.55 8.47 8.25 1tf6A1 GLN 126 HA -0.23 -0.09 0.29 -0.75 4.36 3.58 1tf6A1 GLN 126 HB2 0.04 0.35 0.07 -0.04 2.15 2.57 1tf6A1 GLN 126 HB3 -0.10 -0.07 -0.01 -0.04 2.02 1.80 1tf6A1 GLN 126 HG2 -0.12 -0.12 -0.04 -0.04 2.40 2.08 1tf6A1 GLN 126 HG3 -0.06 0.16 -0.34 -0.04 2.39 2.11 1tf6A1 GLN 126 HE21 -0.08 -0.00 -0.03 -0.04 6.97 6.81 1tf6A1 GLN 126 HE22 -0.09 -0.10 -0.03 -0.04 7.69 7.43 1tf6A1 PHE 127 H 0.28 1.01 -0.25 -0.55 8.34 8.83 1tf6A1 PHE 127 HA -0.05 -0.06 0.37 -0.75 4.62 4.12 1tf6A1 PHE 127 HB2 -0.07 0.26 0.12 -0.04 3.15 3.43 1tf6A1 PHE 127 HB3 -0.04 -0.02 -0.11 -0.04 3.06 2.85 1tf6A1 PHE 127 HD2 -0.08 0.03 -0.53 -0.04 7.28 6.67 1tf6A1 PHE 127 HE2 -0.07 0.06 0.02 -0.04 7.38 7.35 1tf6A1 PHE 127 HZ -0.07 -0.05 -0.02 -0.04 7.32 7.14 1tf6A1 SER 128 H 0.13 1.39 0.00 -0.55 8.46 9.44 1tf6A1 SER 128 HA 0.06 0.02 0.44 -0.75 4.49 4.25 1tf6A1 SER 128 HB2 0.03 -0.08 0.10 -0.04 3.95 3.96 1tf6A1 SER 128 HB3 0.15 -0.07 0.13 -0.04 3.93 4.10 1tf6A1 HIS 129 H 0.19 0.62 -0.43 -0.55 8.41 8.24 1tf6A1 HIS 129 HA 0.09 0.12 0.75 -0.75 4.63 4.83 1tf6A1 HIS 129 HB2 -0.12 0.10 0.14 -0.04 3.26 3.34 1tf6A1 HIS 129 HB3 0.28 -0.06 0.20 -0.04 3.20 3.57 1tf6A1 HIS 129 HD2 -0.28 0.11 -0.08 -0.04 6.97 6.68 1tf6A1 HIS 129 HE1 0.26 -0.09 -0.08 -0.04 7.75 7.80 1tf6A1 THR 130 H 0.01 0.36 -0.57 -0.55 8.28 7.53 1tf6A1 THR 130 HA -0.05 0.17 0.95 -0.75 4.39 4.71 1tf6A1 THR 130 HB -0.21 -0.14 0.23 -0.04 4.32 4.16 1tf6A1 THR 130 HG23 -0.30 -0.00 -0.05 -0.04 1.22 0.83 1tf6A1 GLN 131 H -0.10 -0.20 0.28 -0.55 8.47 7.90 1tf6A1 GLN 131 HA -0.02 0.18 0.75 -0.75 4.36 4.52 1tf6A1 GLN 131 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.03 1tf6A1 GLN 131 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.00 1tf6A1 GLN 131 HG2 -0.02 0.26 -0.25 -0.04 2.40 2.35 1tf6A1 GLN 131 HG3 -0.03 -0.04 -0.13 -0.04 2.39 2.15 1tf6A1 GLN 131 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 1tf6A1 GLN 131 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1tf6A1 GLN 132 H -0.12 -0.20 0.24 -0.55 8.47 7.84 1tf6A1 GLN 132 HA -0.03 0.16 0.83 -0.75 4.36 4.57 1tf6A1 GLN 132 HB2 -0.02 0.17 0.13 -0.04 2.15 2.38 1tf6A1 GLN 132 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 1tf6A1 GLN 132 HG2 -0.23 -0.28 0.20 -0.04 2.40 2.05 1tf6A1 GLN 132 HG3 -0.46 0.12 -0.00 -0.04 2.39 2.00 1tf6A1 GLN 132 HE21 -0.15 0.01 0.02 -0.04 6.97 6.80 1tf6A1 GLN 132 HE22 -0.22 -0.06 0.06 -0.04 7.69 7.43 1tf6A1 LEU 133 H 0.05 0.06 0.10 -0.55 8.37 8.03 1tf6A1 LEU 133 HA 0.14 0.17 0.60 -0.75 4.35 4.50 1tf6A1 LEU 133 HB2 0.04 -0.10 -0.12 -0.04 1.64 1.43 1tf6A1 LEU 133 HB3 0.12 0.36 -0.32 -0.04 1.64 1.76 1tf6A1 LEU 133 HG 0.09 -0.01 -0.14 -0.04 1.64 1.54 1tf6A1 LEU 133 HD13 0.04 0.03 -0.24 -0.04 0.93 0.71 1tf6A1 LEU 133 HD23 0.05 -0.06 -0.29 -0.04 0.89 0.54 1tf6A1 PRO 134 HA -0.60 0.11 0.49 -0.51 4.44 3.93 1tf6A1 PRO 134 HB2 -0.78 -0.08 0.21 -0.04 2.28 1.59 1tf6A1 PRO 134 HB3 -0.47 0.06 0.12 -0.04 2.02 1.69 1tf6A1 PRO 134 HG2 0.10 0.09 0.32 -0.04 2.03 2.50 1tf6A1 PRO 134 HG3 -0.02 -0.01 0.13 -0.04 2.03 2.09 1tf6A1 PRO 134 HD2 0.12 0.11 0.14 -0.04 3.68 4.01 1tf6A1 PRO 134 HD3 0.11 0.12 0.14 -0.04 3.65 3.98 1tf6A1 TYR 135 H -0.30 0.09 0.14 -0.55 8.29 7.67 1tf6A1 TYR 135 HA -0.01 -0.02 0.36 -0.75 4.56 4.13 1tf6A1 TYR 135 HB2 0.07 0.05 -0.11 -0.04 3.06 3.03 1tf6A1 TYR 135 HB3 0.03 -0.04 -0.03 -0.04 2.98 2.90 1tf6A1 TYR 135 HD2 -0.02 0.26 0.14 -0.04 7.15 7.48 1tf6A1 TYR 135 HE2 -0.05 -0.03 0.04 -0.04 6.85 6.77 1tf6A1 GLU 136 H 0.13 0.11 0.28 -0.55 8.60 8.57 1tf6A1 GLU 136 HA 0.29 -0.06 1.02 -0.75 4.29 4.79 1tf6A1 GLU 136 HB2 0.10 -0.07 0.09 -0.04 2.09 2.17 1tf6A1 GLU 136 HB3 0.13 0.06 0.15 -0.04 1.99 2.28 1tf6A1 GLU 136 HG2 0.12 0.11 -0.15 -0.04 2.34 2.37 1tf6A1 GLU 136 HG3 0.06 -0.00 -0.06 -0.04 2.34 2.30 1tf6A1 CYS 137 H 0.27 0.70 0.24 -0.55 8.50 9.16 1tf6A1 CYS 137 HA 0.29 0.03 0.35 -0.75 4.58 4.50 1tf6A1 CYS 137 HB2 0.62 0.02 0.04 -0.04 2.97 3.61 1tf6A1 CYS 137 HB3 0.23 -0.08 0.01 -0.04 2.97 3.09 1tf6A1 PRO 138 HA 0.05 0.09 0.70 -0.51 4.44 4.76 1tf6A1 PRO 138 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.29 1tf6A1 PRO 138 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1tf6A1 PRO 138 HG2 0.08 0.01 0.14 -0.04 2.03 2.23 1tf6A1 PRO 138 HG3 0.07 0.01 0.08 -0.04 2.03 2.15 1tf6A1 PRO 138 HD2 0.17 0.07 0.13 -0.04 3.68 4.01 1tf6A1 PRO 138 HD3 0.15 0.14 0.20 -0.04 3.65 4.10 1tf6A1 HIS 139 H 0.03 0.36 0.19 -0.55 8.41 8.45 1tf6A1 HIS 139 HA -0.07 -0.01 0.31 -0.75 4.63 4.10 1tf6A1 HIS 139 HB2 -0.28 -0.02 -0.61 -0.04 3.26 2.31 1tf6A1 HIS 139 HB3 -0.27 0.10 -0.14 -0.04 3.20 2.84 1tf6A1 HIS 139 HD2 -0.09 -0.09 0.08 -0.04 6.97 6.83 1tf6A1 HIS 139 HE1 -0.02 0.04 0.08 -0.04 7.75 7.81 1tf6A1 GLU 140 H 0.09 0.11 0.12 -0.55 8.60 8.37 1tf6A1 GLU 140 HA 0.01 0.09 0.63 -0.75 4.29 4.27 1tf6A1 GLU 140 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 1tf6A1 GLU 140 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 1tf6A1 GLU 140 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 1tf6A1 GLU 140 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1tf6A1 GLY 141 H 0.01 0.08 0.16 -0.55 8.43 8.13 1tf6A1 GLY 141 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1tf6A1 GLY 141 HA3 0.01 0.07 0.49 -0.51 4.01 4.08 1tf6A1 CYS 142 H 0.03 0.11 0.09 -0.55 8.50 8.19 1tf6A1 CYS 142 HA 0.07 0.01 0.39 -0.75 4.58 4.30 1tf6A1 CYS 142 HB2 -0.00 0.07 -0.28 -0.04 2.97 2.72 1tf6A1 CYS 142 HB3 0.03 0.00 0.06 -0.04 2.97 3.03 1tf6A1 ASP 143 H 0.03 0.44 0.31 -0.55 8.40 8.64 1tf6A1 ASP 143 HA 0.02 0.09 0.33 -0.75 4.63 4.31 1tf6A1 ASP 143 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.65 1tf6A1 ASP 143 HB3 -0.00 -0.06 -0.64 -0.04 2.70 1.96 1tf6A1 LYS 144 H -0.01 -0.05 -0.96 -0.55 8.42 6.85 1tf6A1 LYS 144 HA -0.19 0.00 0.35 -0.75 4.32 3.72 1tf6A1 LYS 144 HB2 -0.10 -0.07 0.03 -0.04 1.87 1.69 1tf6A1 LYS 144 HB3 -0.43 0.01 -0.06 -0.04 1.79 1.27 1tf6A1 LYS 144 HG2 -0.33 0.04 0.03 -0.04 1.46 1.16 1tf6A1 LYS 144 HG3 -0.15 0.02 0.03 -0.04 1.46 1.33 1tf6A1 LYS 144 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.56 1tf6A1 LYS 144 HD3 -0.33 -0.02 -0.01 -0.04 1.68 1.28 1tf6A1 LYS 144 HE2 -0.22 0.02 -0.02 -0.04 2.99 2.72 1tf6A1 LYS 144 HE3 -0.11 -0.00 0.00 -0.04 2.99 2.83 1tf6A1 ARG 145 H -0.29 0.07 0.24 -0.55 8.46 7.93 1tf6A1 ARG 145 HA -0.04 -0.01 0.97 -0.75 4.34 4.52 1tf6A1 ARG 145 HB2 -0.08 -0.11 0.03 -0.04 1.90 1.70 1tf6A1 ARG 145 HB3 0.04 0.14 -0.00 -0.04 1.80 1.94 1tf6A1 ARG 145 HG2 0.02 0.05 -0.00 -0.04 1.67 1.69 1tf6A1 ARG 145 HG3 -0.07 0.10 0.12 -0.04 1.67 1.79 1tf6A1 ARG 145 HD2 -0.03 -0.03 0.07 -0.04 3.22 3.19 1tf6A1 ARG 145 HD3 0.01 -0.22 0.11 -0.04 3.22 3.08 1tf6A1 PHE 146 H 0.20 0.57 -0.01 -0.55 8.34 8.55 1tf6A1 PHE 146 HA 0.05 0.07 0.61 -0.75 4.62 4.60 1tf6A1 PHE 146 HB2 0.09 0.16 -0.20 -0.04 3.15 3.15 1tf6A1 PHE 146 HB3 0.05 -0.21 -0.07 -0.04 3.06 2.79 1tf6A1 PHE 146 HD2 0.05 -0.02 -0.20 -0.04 7.28 7.07 1tf6A1 PHE 146 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 1tf6A1 PHE 146 HZ -0.50 -0.03 -0.10 -0.04 7.32 6.65 1tf6A1 SER 147 H 0.24 0.06 0.03 -0.55 8.46 8.25 1tf6A1 SER 147 HA 0.21 0.17 0.78 -0.75 4.49 4.90 1tf6A1 SER 147 HB2 0.12 -0.18 0.23 -0.04 3.95 4.08 1tf6A1 SER 147 HB3 0.12 0.04 0.08 -0.04 3.93 4.12 1tf6A1 LEU 148 H 0.10 0.00 0.13 -0.55 8.37 8.05 1tf6A1 LEU 148 HA -0.05 0.18 0.49 -0.75 4.35 4.22 1tf6A1 LEU 148 HB2 0.00 -0.07 0.19 -0.04 1.64 1.72 1tf6A1 LEU 148 HB3 -0.03 0.02 0.09 -0.04 1.64 1.67 1tf6A1 LEU 148 HG 0.04 0.06 0.05 -0.04 1.64 1.75 1tf6A1 LEU 148 HD13 0.07 0.04 0.13 -0.04 0.93 1.13 1tf6A1 LEU 148 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 1tf6A1 PRO 149 HA -0.27 0.11 0.33 -0.51 4.44 4.11 1tf6A1 PRO 149 HB2 -0.32 0.05 -0.00 -0.04 2.28 1.96 1tf6A1 PRO 149 HB3 -0.80 0.08 0.11 -0.04 2.02 1.38 1tf6A1 PRO 149 HG2 -0.33 -0.04 0.13 -0.04 2.03 1.75 1tf6A1 PRO 149 HG3 -0.79 0.09 0.12 -0.04 2.03 1.40 1tf6A1 PRO 149 HD2 -0.27 0.03 0.31 -0.04 3.68 3.71 1tf6A1 PRO 149 HD3 -1.11 0.34 0.32 -0.04 3.65 3.16 1tf6A1 SER 150 H -0.17 0.14 -0.16 -0.55 8.46 7.72 1tf6A1 SER 150 HA -0.11 0.08 0.33 -0.75 4.49 4.04 1tf6A1 SER 150 HB2 -0.07 0.06 0.04 -0.04 3.95 3.94 1tf6A1 SER 150 HB3 -0.09 0.00 0.08 -0.04 3.93 3.88 1tf6A1 ARG 151 H -0.10 0.25 -0.36 -0.55 8.46 7.70 1tf6A1 ARG 151 HA -0.08 0.06 0.42 -0.75 4.34 3.99 1tf6A1 ARG 151 HB2 -0.01 0.15 0.15 -0.04 1.90 2.15 1tf6A1 ARG 151 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 1tf6A1 ARG 151 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1tf6A1 ARG 151 HG3 0.04 0.01 0.04 -0.04 1.67 1.71 1tf6A1 ARG 151 HD2 -0.02 0.02 0.06 -0.04 3.22 3.24 1tf6A1 ARG 151 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.07 1tf6A1 LEU 152 H -0.28 0.33 -0.19 -0.55 8.37 7.68 1tf6A1 LEU 152 HA -1.61 0.03 0.34 -0.75 4.35 2.36 1tf6A1 LEU 152 HB2 -0.37 0.01 -0.13 -0.04 1.64 1.11 1tf6A1 LEU 152 HB3 -0.22 0.11 0.08 -0.04 1.64 1.57 1tf6A1 LEU 152 HG -0.26 -0.06 -0.19 -0.04 1.64 1.09 1tf6A1 LEU 152 HD13 0.35 0.06 -0.68 -0.04 0.93 0.62 1tf6A1 LEU 152 HD23 -0.03 -0.00 -0.36 -0.04 0.89 0.46 1tf6A1 LYS 153 H -0.19 0.60 -0.08 -0.55 8.42 8.20 1tf6A1 LYS 153 HA -0.09 0.02 0.30 -0.75 4.32 3.79 1tf6A1 LYS 153 HB2 -0.10 -0.03 0.04 -0.04 1.87 1.74 1tf6A1 LYS 153 HB3 -0.10 0.13 0.04 -0.04 1.79 1.83 1tf6A1 LYS 153 HG2 -0.06 0.01 0.06 -0.04 1.46 1.42 1tf6A1 LYS 153 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 1tf6A1 LYS 153 HD2 -0.06 0.05 -0.09 -0.04 1.69 1.54 1tf6A1 LYS 153 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1tf6A1 LYS 153 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1tf6A1 LYS 153 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1tf6A1 ARG 154 H -0.15 0.25 -0.72 -0.55 8.46 7.30 1tf6A1 ARG 154 HA -0.07 0.04 0.47 -0.75 4.34 4.03 1tf6A1 ARG 154 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.88 1tf6A1 ARG 154 HB3 -0.07 0.23 0.17 -0.04 1.80 2.09 1tf6A1 ARG 154 HG2 -0.01 0.00 -0.22 -0.04 1.67 1.40 1tf6A1 ARG 154 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1tf6A1 ARG 154 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1tf6A1 ARG 154 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1tf6A1 HIS 155 H -0.10 0.39 0.01 -0.55 8.41 8.16 1tf6A1 HIS 155 HA -0.05 0.01 0.36 -0.75 4.63 4.19 1tf6A1 HIS 155 HB2 0.10 -0.04 0.09 -0.04 3.26 3.37 1tf6A1 HIS 155 HB3 -0.27 0.12 0.16 -0.04 3.20 3.17 1tf6A1 HIS 155 HD2 0.36 0.04 -0.14 -0.04 6.97 7.18 1tf6A1 HIS 155 HE1 0.07 -0.03 -0.03 -0.04 7.75 7.72 1tf6A1 GLU 156 H -0.13 0.45 -0.37 -0.55 8.60 8.01 1tf6A1 GLU 156 HA -0.21 -0.03 0.29 -0.75 4.29 3.58 1tf6A1 GLU 156 HB2 -0.08 0.18 0.00 -0.04 2.09 2.15 1tf6A1 GLU 156 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1tf6A1 GLU 156 HG2 -0.03 0.12 -0.04 -0.04 2.34 2.34 1tf6A1 GLU 156 HG3 -0.06 -0.12 -0.02 -0.04 2.34 2.11 1tf6A1 LYS 157 H -0.15 0.39 -0.47 -0.55 8.42 7.64 1tf6A1 LYS 157 HA -0.12 -0.01 0.20 -0.75 4.32 3.64 1tf6A1 LYS 157 HB2 -0.10 0.05 0.00 -0.04 1.87 1.78 1tf6A1 LYS 157 HB3 -0.08 -0.09 0.09 -0.04 1.79 1.67 1tf6A1 LYS 157 HG2 -0.07 -0.06 0.07 -0.04 1.46 1.35 1tf6A1 LYS 157 HG3 -0.08 0.32 0.19 -0.04 1.46 1.84 1tf6A1 LYS 157 HD2 -0.04 -0.06 0.04 -0.04 1.69 1.59 1tf6A1 LYS 157 HD3 -0.04 -0.06 0.04 -0.04 1.68 1.57 1tf6A1 LYS 157 HE2 -0.04 0.03 0.05 -0.04 2.99 2.98 1tf6A1 LYS 157 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 1tf6A1 VAL 158 H -0.47 0.40 -0.81 -0.55 8.24 6.81 1tf6A1 VAL 158 HA -0.21 0.02 0.61 -0.75 4.13 3.79 1tf6A1 VAL 158 HB -0.96 -0.05 0.14 -0.04 2.12 1.21 1tf6A1 VAL 158 HG13 -0.18 -0.04 -0.08 -0.04 0.97 0.63 1tf6A1 VAL 158 HG23 -0.18 0.05 0.03 -0.04 0.95 0.81 1tf6A1 HIS 159 H -1.15 0.15 0.05 -0.55 8.41 6.92 1tf6A1 HIS 159 HA -0.25 -0.02 0.49 -0.75 4.63 4.10 1tf6A1 HIS 159 HB2 -0.90 0.03 0.24 -0.04 3.26 2.59 1tf6A1 HIS 159 HB3 -0.58 -0.03 0.08 -0.04 3.20 2.63 1tf6A1 HIS 159 HD2 -0.28 0.04 0.06 -0.04 6.97 6.75 1tf6A1 HIS 159 HE1 0.20 -0.06 -0.05 -0.04 7.75 7.80 1tf6A1 ALA 160 H -0.16 0.40 -0.01 -0.55 8.40 8.09 1tf6A1 ALA 160 HA -0.10 -0.01 0.44 -0.75 4.34 3.92 1tf6A1 ALA 160 HB3 -0.09 0.06 -0.13 -0.04 1.41 1.21 1tf6A1 GLY 161 H -0.24 0.16 -0.05 -0.55 8.43 7.75 1tf6A1 GLY 161 HA2 -0.25 0.12 0.39 -0.51 4.01 3.76 1tf6A1 GLY 161 HA3 -0.19 -0.09 0.34 -0.51 4.01 3.56 1tf6A1 TYR 162 H -0.21 -0.03 -0.15 -0.55 8.29 7.35 1tf6A1 TYR 162 HA -0.30 0.12 0.46 -0.75 4.56 4.08 1tf6A1 TYR 162 HB2 -0.30 -0.11 -0.18 -0.04 3.06 2.44 1tf6A1 TYR 162 HB3 -1.23 -0.00 0.03 -0.04 2.98 1.74 1tf6A1 TYR 162 HD2 -0.16 -0.07 -0.17 -0.04 7.15 6.72 1tf6A1 TYR 162 HE2 0.25 -0.08 0.04 -0.04 6.85 7.02 1tf6A1 PRO 163 HA -0.35 0.55 0.59 -0.51 4.44 4.73 1tf6A1 PRO 163 HB2 -0.11 0.14 -0.07 -0.04 2.28 2.20 1tf6A1 PRO 163 HB3 -0.23 -0.07 0.04 -0.04 2.02 1.72 1tf6A1 PRO 163 HG2 -0.09 0.04 -0.01 -0.04 2.03 1.93 1tf6A1 PRO 163 HG3 -0.11 0.00 -0.03 -0.04 2.03 1.85 1tf6A1 PRO 163 HD2 -0.16 0.12 -0.05 -0.04 3.68 3.55 1tf6A1 PRO 163 HD3 -0.21 -0.06 -0.06 -0.04 3.65 3.27 1tf6A1 CYS 164 H -0.08 0.20 0.18 -0.55 8.50 8.26 1tf6A1 CYS 164 HA 0.14 0.08 0.45 -0.75 4.58 4.49 1tf6A1 CYS 164 HB2 0.39 0.01 0.03 -0.04 2.97 3.36 1tf6A1 CYS 164 HB3 0.31 0.03 0.08 -0.04 2.97 3.34 1tf6A1 LYS 165 H 0.17 0.18 0.02 -0.55 8.42 8.23 1tf6A1 LYS 165 HA 0.05 0.20 0.83 -0.75 4.32 4.64 1tf6A1 LYS 165 HB2 0.07 -0.01 0.17 -0.04 1.87 2.05 1tf6A1 LYS 165 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 1tf6A1 LYS 165 HG2 0.03 0.05 -0.26 -0.04 1.46 1.25 1tf6A1 LYS 165 HG3 0.03 -0.04 -0.05 -0.04 1.46 1.36 1tf6A1 LYS 165 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.52 1tf6A1 LYS 165 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1tf6A1 LYS 165 HE2 -0.00 0.23 -0.53 -0.04 2.99 2.64 1tf6A1 LYS 165 HE3 -0.00 -0.08 -0.15 -0.04 2.99 2.72 1tf6A1 LYS 166 H 0.03 0.36 -0.15 -0.55 8.42 8.11 1tf6A1 LYS 166 HA -0.03 0.13 0.69 -0.75 4.32 4.36 1tf6A1 LYS 166 HB2 -0.16 -0.06 -0.15 -0.04 1.87 1.46 1tf6A1 LYS 166 HB3 -0.13 -0.04 0.27 -0.04 1.79 1.85 1tf6A1 LYS 166 HG2 -0.57 0.02 0.06 -0.04 1.46 0.93 1tf6A1 LYS 166 HG3 -0.15 -0.02 0.10 -0.04 1.46 1.35 1tf6A1 LYS 166 HD2 -0.01 0.10 -0.14 -0.04 1.69 1.59 1tf6A1 LYS 166 HD3 -0.15 -0.01 0.03 -0.04 1.68 1.51 1tf6A1 LYS 166 HE2 0.04 -0.04 0.09 -0.04 2.99 3.04 1tf6A1 LYS 166 HE3 -0.03 -0.04 0.07 -0.04 2.99 2.95 1tf6A1 ASP 167 H 0.01 0.09 -0.05 -0.55 8.40 7.89 1tf6A1 ASP 167 HA 0.01 0.01 0.38 -0.75 4.63 4.27 1tf6A1 ASP 167 HB2 -0.00 0.03 -0.00 -0.04 2.71 2.69 1tf6A1 ASP 167 HB3 -0.01 0.25 -0.09 -0.04 2.70 2.81 1tf6A1 ASP 168 H 0.01 0.09 0.12 -0.55 8.40 8.08 1tf6A1 ASP 168 HA 0.02 0.10 0.26 -0.75 4.63 4.25 1tf6A1 ASP 168 HB2 0.01 -0.07 0.14 -0.04 2.71 2.74 1tf6A1 ASP 168 HB3 0.01 0.04 -0.09 -0.04 2.70 2.62 1tf6A1 SER 169 H 0.01 -0.13 -0.63 -0.55 8.46 7.16 1tf6A1 SER 169 HA 0.01 -0.05 0.30 -0.75 4.49 4.00 1tf6A1 SER 169 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 1tf6A1 SER 169 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.89 1tf6A1 CYS 170 H 0.01 0.46 0.04 -0.55 8.50 8.47 1tf6A1 CYS 170 HA 0.09 -0.03 0.62 -0.75 4.58 4.51 1tf6A1 CYS 170 HB2 -0.00 -0.00 0.13 -0.04 2.97 3.06 1tf6A1 CYS 170 HB3 0.04 -0.04 0.07 -0.04 2.97 2.99 1tf6A1 SER 171 H 0.14 -0.02 0.18 -0.55 8.46 8.21 1tf6A1 SER 171 HA 0.04 0.16 0.47 -0.75 4.49 4.42 1tf6A1 SER 171 HB2 0.05 0.02 -0.07 -0.04 3.95 3.91 1tf6A1 SER 171 HB3 0.04 -0.10 0.15 -0.04 3.93 3.97 1tf6A1 PHE 172 H 0.22 0.00 0.14 -0.55 8.34 8.15 1tf6A1 PHE 172 HA -0.02 0.06 0.53 -0.75 4.62 4.43 1tf6A1 PHE 172 HB2 0.04 -0.00 0.11 -0.04 3.15 3.26 1tf6A1 PHE 172 HB3 -0.13 -0.02 0.14 -0.04 3.06 3.02 1tf6A1 PHE 172 HD2 -0.64 -0.01 -0.02 -0.04 7.28 6.56 1tf6A1 PHE 172 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.22 1tf6A1 PHE 172 HZ 0.01 -0.19 -0.11 -0.04 7.32 6.99 1tf6A1 VAL 173 H -0.52 0.06 0.10 -0.55 8.24 7.34 1tf6A1 VAL 173 HA -0.43 0.14 0.42 -0.75 4.13 3.51 1tf6A1 VAL 173 HB -0.35 -0.15 0.11 -0.04 2.12 1.69 1tf6A1 VAL 173 HG13 -0.18 0.07 0.02 -0.04 0.97 0.85 1tf6A1 VAL 173 HG23 -0.29 0.01 0.06 -0.04 0.95 0.70 1tf6A1 GLY 174 H -0.45 0.21 -0.11 -0.55 8.43 7.53 1tf6A1 GLY 174 HA2 -0.16 0.04 0.23 -0.51 4.01 3.62 1tf6A1 GLY 174 HA3 -0.17 0.27 0.22 -0.51 4.01 3.82 1tf6A1 LYS 175 H 0.18 0.15 0.07 -0.55 8.42 8.26 1tf6A1 LYS 175 HA 0.02 0.19 0.43 -0.75 4.32 4.20 1tf6A1 LYS 175 HB2 0.12 -0.06 0.05 -0.04 1.87 1.94 1tf6A1 LYS 175 HB3 0.07 0.08 0.11 -0.04 1.79 2.01 1tf6A1 LYS 175 HG2 0.26 -0.11 0.15 -0.04 1.46 1.71 1tf6A1 LYS 175 HG3 0.14 0.02 0.05 -0.04 1.46 1.64 1tf6A1 LYS 175 HD2 0.10 0.02 0.04 -0.04 1.69 1.81 1tf6A1 LYS 175 HD3 0.07 0.09 0.08 -0.04 1.68 1.88 1tf6A1 LYS 175 HE2 0.27 0.02 0.02 -0.04 2.99 3.26 1tf6A1 LYS 175 HE3 0.13 0.08 0.04 -0.04 2.99 3.20 1tf6A1 THR 176 H 0.20 0.10 -0.16 -0.55 8.28 7.87 1tf6A1 THR 176 HA 0.38 0.30 0.63 -0.75 4.39 4.95 1tf6A1 THR 176 HB 0.19 -0.18 -0.07 -0.04 4.32 4.21 1tf6A1 THR 176 HG23 0.23 0.00 0.09 -0.04 1.22 1.50 1tf6A1 TRP 177 H 0.49 0.27 0.10 -0.55 7.97 8.29 1tf6A1 TRP 177 HA 0.14 0.14 0.34 -0.75 4.62 4.49 1tf6A1 TRP 177 HB2 -0.24 0.09 0.17 -0.04 3.23 3.21 1tf6A1 TRP 177 HB3 -0.01 -0.07 0.13 -0.04 3.23 3.24 1tf6A1 TRP 177 HD1 -0.02 -0.03 -0.20 -0.04 7.22 6.94 1tf6A1 TRP 177 HE1 0.00 0.02 -0.03 -0.04 10.20 10.15 1tf6A1 TRP 177 HE3 -1.52 0.01 0.03 -0.04 7.59 6.07 1tf6A1 TRP 177 HZ2 0.07 0.01 -0.02 -0.04 7.44 7.46 1tf6A1 TRP 177 HZ3 -0.20 0.04 0.00 -0.04 7.13 6.94 1tf6A1 TRP 177 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1tf6A1 THR 178 H 0.31 0.15 -0.08 -0.55 8.28 8.11 1tf6A1 THR 178 HA 0.18 0.07 0.35 -0.75 4.39 4.25 1tf6A1 THR 178 HB 0.09 0.06 0.05 -0.04 4.32 4.48 1tf6A1 THR 178 HG23 0.13 0.01 0.06 -0.04 1.22 1.37 1tf6A1 LEU 179 H 0.16 0.11 -0.40 -0.55 8.37 7.69 1tf6A1 LEU 179 HA 0.07 0.09 0.55 -0.75 4.35 4.31 1tf6A1 LEU 179 HB2 0.18 -0.05 -0.02 -0.04 1.64 1.70 1tf6A1 LEU 179 HB3 0.11 0.03 0.07 -0.04 1.64 1.81 1tf6A1 LEU 179 HG 0.14 -0.11 -0.02 -0.04 1.64 1.61 1tf6A1 LEU 179 HD13 0.12 -0.04 -0.01 -0.04 0.93 0.96 1tf6A1 LEU 179 HD23 0.08 0.02 -0.07 -0.04 0.89 0.87 1tf6A1 TYR 180 H 0.20 0.56 0.01 -0.55 8.29 8.51 1tf6A1 TYR 180 HA 0.08 0.03 0.44 -0.75 4.56 4.36 1tf6A1 TYR 180 HB2 -0.05 0.05 -0.05 -0.04 3.06 2.97 1tf6A1 TYR 180 HB3 -0.18 -0.11 -0.05 -0.04 2.98 2.59 1tf6A1 TYR 180 HD2 -0.92 -0.07 0.01 -0.04 7.15 6.12 1tf6A1 TYR 180 HE2 -1.66 -0.04 -0.09 -0.04 6.85 5.02 1tf6A1 LEU 181 H -0.35 0.93 0.06 -0.55 8.37 8.46 1tf6A1 LEU 181 HA -0.95 0.03 0.35 -0.75 4.35 3.02 1tf6A1 LEU 181 HB2 -0.12 0.11 0.13 -0.04 1.64 1.72 1tf6A1 LEU 181 HB3 -0.18 -0.03 -0.01 -0.04 1.64 1.38 1tf6A1 LEU 181 HG -0.10 0.00 -0.08 -0.04 1.64 1.42 1tf6A1 LEU 181 HD13 0.19 -0.01 -0.02 -0.04 0.93 1.05 1tf6A1 LEU 181 HD23 -0.43 -0.00 -0.01 -0.04 0.89 0.41 1tf6A1 LYS 182 H -0.10 0.33 -0.20 -0.55 8.42 7.90 1tf6A1 LYS 182 HA -0.09 -0.12 0.36 -0.75 4.32 3.72 1tf6A1 LYS 182 HB2 -0.01 0.18 0.08 -0.04 1.87 2.08 1tf6A1 LYS 182 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 1tf6A1 LYS 182 HG2 -0.02 -0.07 0.10 -0.04 1.46 1.43 1tf6A1 LYS 182 HG3 -0.01 0.32 0.23 -0.04 1.46 1.96 1tf6A1 LYS 182 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1tf6A1 LYS 182 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1tf6A1 LYS 182 HE2 0.03 0.36 -0.11 -0.04 2.99 3.23 1tf6A1 LYS 182 HE3 0.04 -0.12 -0.02 -0.04 2.99 2.86 1tf6A1 HIS 183 H 0.05 0.37 -0.36 -0.55 8.41 7.92 1tf6A1 HIS 183 HA -0.06 -0.06 0.27 -0.75 4.63 4.03 1tf6A1 HIS 183 HB2 0.15 -0.04 0.12 -0.04 3.26 3.46 1tf6A1 HIS 183 HB3 0.05 0.29 0.13 -0.04 3.20 3.62 1tf6A1 HIS 183 HD2 0.25 0.02 -0.21 -0.04 6.97 6.99 1tf6A1 HIS 183 HE1 0.16 -0.06 0.05 -0.04 7.75 7.85 1tf6A1 VAL 184 H -0.28 0.57 -0.31 -0.55 8.24 7.67 1tf6A1 VAL 184 HA -1.58 -0.00 0.47 -0.75 4.13 2.27 1tf6A1 VAL 184 HB -0.35 -0.04 0.14 -0.04 2.12 1.83 1tf6A1 VAL 184 HG13 -0.32 -0.02 -0.04 -0.04 0.97 0.55 1tf6A1 VAL 184 HG23 -0.42 0.03 0.04 -0.04 0.95 0.56 1tf6A1 ALA 185 H -0.22 0.32 0.03 -0.55 8.40 7.98 1tf6A1 ALA 185 HA -0.09 0.05 0.42 -0.75 4.34 3.97 1tf6A1 ALA 185 HB3 -0.09 -0.07 0.07 -0.04 1.41 1.29 1tf6A1 GLU 186 H -0.09 -0.03 0.15 -0.55 8.60 8.09 1tf6A1 GLU 186 HA -0.05 -0.06 0.33 -0.75 4.29 3.75 1tf6A1 GLU 186 HB2 -0.05 -0.14 0.12 -0.04 2.09 1.98 1tf6A1 GLU 186 HB3 -0.07 0.07 -0.13 -0.04 1.99 1.82 1tf6A1 GLU 186 HG2 -0.05 -0.05 -0.09 -0.04 2.34 2.11 1tf6A1 GLU 186 HG3 -0.05 0.04 0.01 -0.04 2.34 2.30 1tf6A1 CYS 187 H -0.13 0.22 -0.89 -0.55 8.50 7.15 1tf6A1 CYS 187 HA -0.06 0.11 0.88 -0.75 4.58 4.76 1tf6A1 CYS 187 HB2 -0.19 -0.09 -0.01 -0.04 2.97 2.64 1tf6A1 CYS 187 HB3 -0.21 -0.01 0.26 -0.04 2.97 2.97 1tf6A1 HIS 188 H -0.01 0.04 0.11 -0.55 8.41 7.99 1tf6A1 HIS 188 HA -0.08 -0.07 0.26 -0.75 4.63 3.99 1tf6A1 HIS 188 HB2 -0.08 0.85 -0.14 -0.04 3.26 3.86 1tf6A1 HIS 188 HB3 -0.04 -0.12 0.19 -0.04 3.20 3.20 1tf6A1 HIS 188 HD2 -0.30 0.03 0.04 -0.04 6.97 6.70 1tf6A1 HIS 188 HE1 0.09 -0.08 -0.06 -0.04 7.75 7.66