============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 15 0.840 86.942 25.882 16.092 -99.200 -91.000 PHE 46 1.000 92.793 17.588 4.960 -99.200 -91.000 HIS 60 0.900 79.604 29.234 25.937 -99.200 -91.000 PHE 76 1.000 100.565 25.274 14.405 -99.200 -91.000 HIS 90 0.900 74.652 26.746 17.525 -99.200 -91.000 HIS 94 0.900 64.156 18.071 22.765 -99.200 -91.000 PHE 99 1.000 61.639 27.611 13.338 -99.200 -91.000 TYR 105 0.840 69.569 33.952 15.625 -99.200 -91.000 PHE 117 1.000 63.648 27.648 26.168 -99.200 -91.000 HIS 123 0.900 66.868 16.106 27.074 -99.200 -91.000 PHE 147 1.000 64.967 25.132 13.589 -99.200 -91.000 PHE 151 1.000 64.647 13.894 5.854 -99.200 -91.000 HIS 152 0.900 61.895 12.818 10.536 -99.200 -91.000 TYR 158 0.840 48.384 9.113 5.170 -99.200 -91.000 TYR 160 0.840 50.734 15.752 10.541 -99.200 -91.000 TYR 162 0.840 51.024 10.761 18.433 -99.200 -91.000 TYR 166 0.840 41.732 17.974 14.521 -99.200 -91.000 TYR 169 0.840 47.467 19.047 14.929 -99.200 -91.000 HIS 172 0.900 47.273 21.312 25.624 -99.200 -91.000 TYR 177 0.840 56.020 18.219 16.795 -99.200 -91.000 PHE 179 1.000 62.603 14.667 18.303 -99.200 -91.000 HIS 180 0.900 68.188 10.274 16.204 -99.200 -91.000 HIS 184 0.900 66.726 8.877 10.505 -99.200 -91.000 TYR 186 0.840 76.107 13.012 5.222 -99.200 -91.000 HIS 208 0.900 71.268 8.754 14.418 -99.200 -91.000 PHE 230 1.000 54.066 16.231 22.213 -99.200 -91.000 PHE 252 1.000 50.405 -1.952 36.564 -99.200 -91.000 PHE 284 1.000 72.963 -0.682 22.177 -99.200 -91.000 PHE 305 1.000 69.127 -1.541 19.073 -99.200 -91.000 TYR 307 0.840 60.639 -9.076 17.749 -99.200 -91.000 PHE 312 1.000 59.775 1.018 14.384 -99.200 -91.000 TYR 316 0.840 59.271 3.310 9.282 -99.200 -91.000 PHE 328 1.000 70.945 -1.671 9.287 -99.200 -91.000 PHE 378 1.000 73.174 1.153 -0.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tuyB1 MET 1 HA -0.00 0.02 0.18 -0.75 4.52 3.97 1tuyB1 MET 1 HB2 0.00 0.04 0.01 -0.04 2.15 2.15 1tuyB1 MET 1 HB3 -0.00 -0.10 -0.12 -0.04 2.03 1.77 1tuyB1 MET 1 HG2 -0.00 -0.16 0.02 -0.04 2.63 2.44 1tuyB1 MET 1 HG3 0.00 0.07 0.02 -0.04 2.56 2.61 1tuyB1 MET 1 HE3 0.00 0.01 -0.05 -0.04 2.10 2.03 1tuyB1 LYS 2 H -0.00 0.24 0.11 -0.55 8.42 8.21 1tuyB1 LYS 2 HA -0.00 0.10 0.96 -0.75 4.32 4.63 1tuyB1 LYS 2 HB2 -0.00 0.29 0.22 -0.04 1.87 2.33 1tuyB1 LYS 2 HB3 0.00 -0.05 -0.07 -0.04 1.79 1.63 1tuyB1 LYS 2 HG2 -0.00 -0.10 0.02 -0.04 1.46 1.34 1tuyB1 LYS 2 HG3 -0.01 0.03 -0.27 -0.04 1.46 1.18 1tuyB1 LYS 2 HD2 -0.00 0.13 -0.01 -0.04 1.69 1.77 1tuyB1 LYS 2 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 1tuyB1 LYS 2 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1tuyB1 LYS 2 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1tuyB1 VAL 3 H 0.00 0.53 0.26 -0.55 8.24 8.49 1tuyB1 VAL 3 HA -0.00 0.35 0.93 -0.75 4.13 4.65 1tuyB1 VAL 3 HB -0.01 -0.08 0.03 -0.04 2.12 2.01 1tuyB1 VAL 3 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 1tuyB1 VAL 3 HG23 -0.00 0.04 -0.21 -0.04 0.95 0.73 1tuyB1 LEU 4 H -0.01 0.69 0.34 -0.55 8.37 8.85 1tuyB1 LEU 4 HA 0.02 0.31 1.16 -0.75 4.35 5.09 1tuyB1 LEU 4 HB2 -0.00 0.00 0.00 -0.04 1.64 1.61 1tuyB1 LEU 4 HB3 -0.01 0.07 0.26 -0.04 1.64 1.91 1tuyB1 LEU 4 HG -0.01 -0.07 -0.30 -0.04 1.64 1.22 1tuyB1 LEU 4 HD13 0.04 0.04 -0.20 -0.04 0.93 0.77 1tuyB1 LEU 4 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 1tuyB1 VAL 5 H 0.01 0.55 0.28 -0.55 8.24 8.52 1tuyB1 VAL 5 HA -0.06 0.04 0.91 -0.75 4.13 4.27 1tuyB1 VAL 5 HB -0.04 -0.09 0.16 -0.04 2.12 2.11 1tuyB1 VAL 5 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 1tuyB1 VAL 5 HG23 -0.04 0.09 -0.11 -0.04 0.95 0.86 1tuyB1 ILE 6 H -0.14 0.66 0.42 -0.55 8.25 8.63 1tuyB1 ILE 6 HA -0.06 0.19 0.83 -0.75 4.18 4.39 1tuyB1 ILE 6 HB -0.35 0.04 0.10 -0.04 1.89 1.63 1tuyB1 ILE 6 HG12 -0.07 0.10 0.04 -0.04 1.49 1.52 1tuyB1 ILE 6 HG13 -0.04 0.03 -0.01 -0.04 1.21 1.15 1tuyB1 ILE 6 HG23 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1tuyB1 ILE 6 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.60 1tuyB1 ASN 7 H -0.11 0.33 0.11 -0.55 8.53 8.31 1tuyB1 ASN 7 HA -0.28 0.07 0.70 -0.75 4.76 4.49 1tuyB1 ASN 7 HB2 -0.10 0.04 -0.23 -0.04 2.88 2.55 1tuyB1 ASN 7 HB3 -0.04 -0.12 0.22 -0.04 2.79 2.80 1tuyB1 ASN 7 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.91 1tuyB1 ASN 7 HD22 -0.06 -0.02 -0.04 -0.04 7.74 7.58 1tuyB1 ALA 8 H 0.14 0.14 0.08 -0.55 8.40 8.21 1tuyB1 ALA 8 HA 0.11 0.09 0.51 -0.75 4.34 4.30 1tuyB1 ALA 8 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 1tuyB1 GLY 9 H 0.17 0.36 0.29 -0.55 8.43 8.71 1tuyB1 GLY 9 HA2 0.05 0.18 0.75 -0.51 4.01 4.47 1tuyB1 GLY 9 HA3 0.08 -0.03 0.29 -0.51 4.01 3.85 1tuyB1 SER 10 H 0.05 0.17 0.17 -0.55 8.46 8.30 1tuyB1 SER 10 HA 0.06 0.08 0.43 -0.75 4.49 4.31 1tuyB1 SER 10 HB2 0.04 -0.06 0.14 -0.04 3.95 4.03 1tuyB1 SER 10 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 1tuyB1 SER 11 H 0.06 0.01 -0.09 -0.55 8.46 7.90 1tuyB1 SER 11 HA 0.03 0.26 0.68 -0.75 4.49 4.71 1tuyB1 SER 11 HB2 -0.01 0.01 0.26 -0.04 3.95 4.17 1tuyB1 SER 11 HB3 0.03 0.13 -0.06 -0.04 3.93 3.99 1tuyB1 SER 12 H 0.13 0.17 -0.16 -0.55 8.46 8.05 1tuyB1 SER 12 HA -0.03 0.25 0.60 -0.75 4.49 4.55 1tuyB1 SER 12 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1tuyB1 SER 12 HB3 0.00 0.05 0.06 -0.04 3.93 4.00 1tuyB1 LEU 13 H 0.03 0.43 0.12 -0.55 8.37 8.41 1tuyB1 LEU 13 HA 0.09 0.15 0.57 -0.75 4.35 4.41 1tuyB1 LEU 13 HB2 0.07 0.03 -0.38 -0.04 1.64 1.31 1tuyB1 LEU 13 HB3 0.06 -0.06 0.07 -0.04 1.64 1.66 1tuyB1 LEU 13 HG 0.12 -0.03 0.00 -0.04 1.64 1.69 1tuyB1 LEU 13 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.83 1tuyB1 LEU 13 HD23 0.07 0.06 -0.29 -0.04 0.89 0.68 1tuyB1 LYS 14 H 0.03 0.39 0.23 -0.55 8.42 8.52 1tuyB1 LYS 14 HA -0.00 0.18 0.86 -0.75 4.32 4.61 1tuyB1 LYS 14 HB2 -0.02 -0.06 0.16 -0.04 1.87 1.92 1tuyB1 LYS 14 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 1tuyB1 LYS 14 HG2 -0.07 0.04 -0.03 -0.04 1.46 1.36 1tuyB1 LYS 14 HG3 -0.09 0.13 0.19 -0.04 1.46 1.65 1tuyB1 LYS 14 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.55 1tuyB1 LYS 14 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.55 1tuyB1 LYS 14 HE2 -0.05 0.05 0.03 -0.04 2.99 2.98 1tuyB1 LYS 14 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1tuyB1 TYR 15 H -0.22 0.55 0.34 -0.55 8.29 8.41 1tuyB1 TYR 15 HA -0.06 0.38 0.78 -0.75 4.56 4.91 1tuyB1 TYR 15 HB2 -0.04 0.02 -0.06 -0.04 3.06 2.95 1tuyB1 TYR 15 HB3 -0.04 0.01 -0.33 -0.04 2.98 2.59 1tuyB1 TYR 15 HD2 -0.02 0.05 -0.39 -0.04 7.15 6.76 1tuyB1 TYR 15 HE2 -0.01 0.01 -0.23 -0.04 6.85 6.58 1tuyB1 GLN 16 H 0.11 0.45 0.27 -0.55 8.47 8.76 1tuyB1 GLN 16 HA -0.00 0.26 0.88 -0.75 4.36 4.75 1tuyB1 GLN 16 HB2 -0.02 -0.06 0.00 -0.04 2.15 2.03 1tuyB1 GLN 16 HB3 -0.00 -0.02 -0.08 -0.04 2.02 1.88 1tuyB1 GLN 16 HG2 -0.04 0.17 0.17 -0.04 2.40 2.66 1tuyB1 GLN 16 HG3 -0.09 0.08 0.03 -0.04 2.39 2.37 1tuyB1 GLN 16 HE21 -0.04 -0.11 -0.09 -0.04 6.97 6.69 1tuyB1 GLN 16 HE22 -0.02 0.06 -0.13 -0.04 7.69 7.57 1tuyB1 LEU 17 H 0.08 0.52 0.24 -0.55 8.37 8.66 1tuyB1 LEU 17 HA 0.05 0.32 1.06 -0.75 4.35 5.02 1tuyB1 LEU 17 HB2 0.10 -0.00 -0.04 -0.04 1.64 1.65 1tuyB1 LEU 17 HB3 0.07 -0.10 0.17 -0.04 1.64 1.75 1tuyB1 LEU 17 HG 0.03 -0.02 -0.26 -0.04 1.64 1.34 1tuyB1 LEU 17 HD13 0.02 0.08 -0.23 -0.04 0.93 0.75 1tuyB1 LEU 17 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1tuyB1 ILE 18 H 0.01 0.73 0.26 -0.55 8.25 8.71 1tuyB1 ILE 18 HA 0.02 0.23 1.07 -0.75 4.18 4.74 1tuyB1 ILE 18 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 1tuyB1 ILE 18 HG12 0.01 0.02 -0.29 -0.04 1.49 1.18 1tuyB1 ILE 18 HG13 0.00 -0.03 -0.31 -0.04 1.21 0.83 1tuyB1 ILE 18 HG23 0.01 0.01 -0.44 -0.04 0.93 0.47 1tuyB1 ILE 18 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.55 1tuyB1 ASP 19 H -0.01 0.54 0.33 -0.55 8.40 8.71 1tuyB1 ASP 19 HA -0.01 0.24 0.79 -0.75 4.63 4.90 1tuyB1 ASP 19 HB2 -0.03 0.08 0.17 -0.04 2.71 2.90 1tuyB1 ASP 19 HB3 -0.04 -0.11 0.30 -0.04 2.70 2.81 1tuyB1 MET 20 H -0.00 0.71 0.27 -0.55 8.47 8.90 1tuyB1 MET 20 HA 0.00 -0.01 0.54 -0.75 4.52 4.30 1tuyB1 MET 20 HB2 -0.00 0.17 -0.02 -0.04 2.15 2.27 1tuyB1 MET 20 HB3 0.00 -0.00 0.08 -0.04 2.03 2.07 1tuyB1 MET 20 HG2 -0.00 0.02 -0.14 -0.04 2.63 2.47 1tuyB1 MET 20 HG3 0.00 0.04 -0.14 -0.04 2.56 2.42 1tuyB1 MET 20 HE3 0.01 0.03 -0.20 -0.04 2.10 1.90 1tuyB1 THR 21 H -0.01 0.06 -0.37 -0.55 8.28 7.42 1tuyB1 THR 21 HA -0.01 0.18 0.58 -0.75 4.39 4.39 1tuyB1 THR 21 HB -0.02 -0.08 0.04 -0.04 4.32 4.23 1tuyB1 THR 21 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.09 1tuyB1 ASN 22 H -0.02 -0.00 -0.08 -0.55 8.53 7.88 1tuyB1 ASN 22 HA -0.01 0.22 0.65 -0.75 4.76 4.86 1tuyB1 ASN 22 HB2 -0.04 0.02 0.06 -0.04 2.88 2.88 1tuyB1 ASN 22 HB3 -0.04 0.07 -0.12 -0.04 2.79 2.67 1tuyB1 ASN 22 HD21 -0.10 -0.01 -0.01 -0.04 7.03 6.87 1tuyB1 ASN 22 HD22 -0.09 0.05 -0.04 -0.04 7.74 7.62 1tuyB1 GLU 23 H -0.01 0.08 0.08 -0.55 8.60 8.21 1tuyB1 GLU 23 HA 0.01 0.02 0.26 -0.75 4.29 3.82 1tuyB1 GLU 23 HB2 0.02 0.19 -0.23 -0.04 2.09 2.02 1tuyB1 GLU 23 HB3 0.03 -0.09 0.18 -0.04 1.99 2.07 1tuyB1 GLU 23 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 1tuyB1 GLU 23 HG3 0.01 0.08 -0.18 -0.04 2.34 2.21 1tuyB1 SER 24 H -0.02 0.18 -0.01 -0.55 8.46 8.06 1tuyB1 SER 24 HA 0.03 0.20 0.81 -0.75 4.49 4.77 1tuyB1 SER 24 HB2 -0.10 0.09 -0.09 -0.04 3.95 3.81 1tuyB1 SER 24 HB3 -0.10 -0.08 0.07 -0.04 3.93 3.77 1tuyB1 ALA 25 H 0.13 0.21 0.09 -0.55 8.40 8.29 1tuyB1 ALA 25 HA 0.05 0.09 0.65 -0.75 4.34 4.38 1tuyB1 ALA 25 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1tuyB1 LEU 26 H 0.04 0.43 0.42 -0.55 8.37 8.71 1tuyB1 LEU 26 HA 0.06 0.00 0.47 -0.75 4.35 4.13 1tuyB1 LEU 26 HB2 0.04 0.05 0.15 -0.04 1.64 1.84 1tuyB1 LEU 26 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 1tuyB1 LEU 26 HG -0.01 -0.00 0.15 -0.04 1.64 1.73 1tuyB1 LEU 26 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1tuyB1 LEU 26 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 1tuyB1 ALA 27 H 0.07 0.26 0.13 -0.55 8.40 8.31 1tuyB1 ALA 27 HA 0.07 0.33 0.82 -0.75 4.34 4.80 1tuyB1 ALA 27 HB3 0.11 0.00 -0.13 -0.04 1.41 1.36 1tuyB1 VAL 28 H -0.03 0.51 0.28 -0.55 8.24 8.45 1tuyB1 VAL 28 HA -0.22 0.19 0.98 -0.75 4.13 4.33 1tuyB1 VAL 28 HB -0.09 0.02 0.11 -0.04 2.12 2.12 1tuyB1 VAL 28 HG13 -0.14 0.00 0.06 -0.04 0.97 0.85 1tuyB1 VAL 28 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.64 1tuyB1 GLY 29 H -0.87 0.56 0.38 -0.55 8.43 7.96 1tuyB1 GLY 29 HA2 -0.29 0.26 0.95 -0.51 4.01 4.42 1tuyB1 GLY 29 HA3 -0.90 -0.01 0.42 -0.51 4.01 3.00 1tuyB1 LEU 30 H -0.05 0.53 0.30 -0.55 8.37 8.60 1tuyB1 LEU 30 HA 0.00 0.11 0.74 -0.75 4.35 4.45 1tuyB1 LEU 30 HB2 -0.08 0.04 0.05 -0.04 1.64 1.62 1tuyB1 LEU 30 HB3 -0.06 -0.00 0.00 -0.04 1.64 1.53 1tuyB1 LEU 30 HG -0.01 0.02 -0.55 -0.04 1.64 1.05 1tuyB1 LEU 30 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 1tuyB1 LEU 30 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1tuyB1 CYS 31 H 0.08 0.55 0.26 -0.55 8.50 8.85 1tuyB1 CYS 31 HA 0.02 0.23 0.99 -0.75 4.58 5.07 1tuyB1 CYS 31 HB2 0.02 -0.10 0.09 -0.04 2.97 2.94 1tuyB1 CYS 31 HB3 -0.02 0.04 0.02 -0.04 2.97 2.96 1tuyB1 GLU 32 H -0.02 0.60 0.38 -0.55 8.60 9.01 1tuyB1 GLU 32 HA -0.02 0.12 0.94 -0.75 4.29 4.57 1tuyB1 GLU 32 HB2 -0.02 0.06 0.04 -0.04 2.09 2.14 1tuyB1 GLU 32 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 1tuyB1 GLU 32 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1tuyB1 GLU 32 HG3 -0.01 0.07 -0.58 -0.04 2.34 1.78 1tuyB1 ARG 33 H -0.02 0.10 0.21 -0.55 8.46 8.20 1tuyB1 ARG 33 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 1tuyB1 ARG 33 HB2 -0.02 -0.01 -0.08 -0.04 1.90 1.74 1tuyB1 ARG 33 HB3 -0.02 0.08 -0.03 -0.04 1.80 1.79 1tuyB1 ARG 33 HG2 -0.02 -0.22 -0.52 -0.04 1.67 0.88 1tuyB1 ARG 33 HG3 -0.02 0.33 -0.16 -0.04 1.67 1.78 1tuyB1 ARG 33 HD2 -0.01 -0.06 0.06 -0.04 3.22 3.16 1tuyB1 ARG 33 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1tuyB1 ILE 34 H -0.07 0.53 -0.06 -0.55 8.25 8.10 1tuyB1 ILE 34 HA -0.10 0.19 0.45 -0.75 4.18 3.97 1tuyB1 ILE 34 HB -0.28 -0.09 -0.09 -0.04 1.89 1.39 1tuyB1 ILE 34 HG12 -0.15 0.27 -0.67 -0.04 1.49 0.90 1tuyB1 ILE 34 HG13 -0.43 -0.04 -0.51 -0.04 1.21 0.19 1tuyB1 ILE 34 HG23 -0.47 0.01 -0.35 -0.04 0.93 0.08 1tuyB1 ILE 34 HD13 -0.13 0.00 -0.29 -0.04 0.88 0.42 1tuyB1 GLY 35 H -0.05 0.91 0.37 -0.55 8.43 9.11 1tuyB1 GLY 35 HA2 -0.00 0.13 0.63 -0.51 4.01 4.25 1tuyB1 GLY 35 HA3 0.01 -0.02 0.57 -0.51 4.01 4.06 1tuyB1 ILE 36 H -0.02 0.17 -1.37 -0.55 8.25 6.48 1tuyB1 ILE 36 HA -0.00 0.06 0.52 -0.75 4.18 4.00 1tuyB1 ILE 36 HB -0.01 0.08 -0.09 -0.04 1.89 1.83 1tuyB1 ILE 36 HG12 -0.01 0.23 -0.09 -0.04 1.49 1.58 1tuyB1 ILE 36 HG13 -0.00 -0.08 -0.00 -0.04 1.21 1.09 1tuyB1 ILE 36 HG23 -0.00 -0.13 0.12 -0.04 0.93 0.88 1tuyB1 ILE 36 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 1tuyB1 ASP 37 H -0.01 0.07 0.12 -0.55 8.40 8.04 1tuyB1 ASP 37 HA -0.01 0.12 0.72 -0.75 4.63 4.71 1tuyB1 ASP 37 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1tuyB1 ASP 37 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1tuyB1 ASN 38 H -0.01 0.11 0.14 -0.55 8.53 8.22 1tuyB1 ASN 38 HA -0.01 0.04 0.28 -0.75 4.76 4.31 1tuyB1 ASN 38 HB2 -0.01 -0.10 -0.38 -0.04 2.88 2.35 1tuyB1 ASN 38 HB3 -0.01 0.11 0.22 -0.04 2.79 3.07 1tuyB1 ASN 38 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.96 1tuyB1 ASN 38 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1tuyB1 SER 39 H -0.02 -0.09 -0.20 -0.55 8.46 7.61 1tuyB1 SER 39 HA -0.02 0.19 0.35 -0.75 4.49 4.25 1tuyB1 SER 39 HB2 -0.02 -0.16 0.04 -0.04 3.95 3.77 1tuyB1 SER 39 HB3 -0.03 0.09 0.02 -0.04 3.93 3.97 1tuyB1 ILE 40 H -0.02 0.33 0.23 -0.55 8.25 8.24 1tuyB1 ILE 40 HA -0.02 0.20 0.88 -0.75 4.18 4.49 1tuyB1 ILE 40 HB -0.02 0.07 -0.20 -0.04 1.89 1.69 1tuyB1 ILE 40 HG12 -0.02 -0.02 -0.31 -0.04 1.49 1.10 1tuyB1 ILE 40 HG13 -0.02 0.04 -0.10 -0.04 1.21 1.09 1tuyB1 ILE 40 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 1tuyB1 ILE 40 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 1tuyB1 ILE 41 H -0.01 0.54 0.33 -0.55 8.25 8.56 1tuyB1 ILE 41 HA 0.02 0.19 1.10 -0.75 4.18 4.74 1tuyB1 ILE 41 HB 0.01 -0.02 -0.05 -0.04 1.89 1.80 1tuyB1 ILE 41 HG12 0.08 0.02 -0.55 -0.04 1.49 1.00 1tuyB1 ILE 41 HG13 0.13 -0.02 -0.19 -0.04 1.21 1.09 1tuyB1 ILE 41 HG23 -0.00 0.01 0.08 -0.04 0.93 0.97 1tuyB1 ILE 41 HD13 0.04 -0.00 -0.30 -0.04 0.88 0.58 1tuyB1 THR 42 H 0.01 0.52 0.28 -0.55 8.28 8.54 1tuyB1 THR 42 HA -0.02 0.34 1.21 -0.75 4.39 5.16 1tuyB1 THR 42 HB -0.03 -0.04 0.14 -0.04 4.32 4.35 1tuyB1 THR 42 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1tuyB1 GLN 43 H -0.01 0.73 0.46 -0.55 8.47 9.10 1tuyB1 GLN 43 HA -0.04 0.20 1.14 -0.75 4.36 4.91 1tuyB1 GLN 43 HB2 0.12 -0.07 -0.14 -0.04 2.15 2.02 1tuyB1 GLN 43 HB3 0.07 0.03 0.03 -0.04 2.02 2.12 1tuyB1 GLN 43 HG2 0.09 -0.03 -0.09 -0.04 2.40 2.33 1tuyB1 GLN 43 HG3 0.26 -0.09 -0.18 -0.04 2.39 2.34 1tuyB1 GLN 43 HE21 0.14 0.37 -0.09 -0.04 6.97 7.35 1tuyB1 GLN 43 HE22 0.14 -0.12 -0.08 -0.04 7.69 7.59 1tuyB1 LYS 44 H -0.02 0.64 0.35 -0.55 8.42 8.83 1tuyB1 LYS 44 HA 0.06 0.17 0.99 -0.75 4.32 4.78 1tuyB1 LYS 44 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.91 1tuyB1 LYS 44 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.73 1tuyB1 LYS 44 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.35 1tuyB1 LYS 44 HG3 -0.03 -0.05 -0.50 -0.04 1.46 0.84 1tuyB1 LYS 44 HD2 -0.04 -0.03 -0.10 -0.04 1.69 1.48 1tuyB1 LYS 44 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 1tuyB1 LYS 44 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1tuyB1 LYS 44 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1tuyB1 LYS 45 H 0.12 0.54 0.18 -0.55 8.42 8.71 1tuyB1 LYS 45 HA 0.10 0.15 0.68 -0.75 4.32 4.49 1tuyB1 LYS 45 HB2 0.12 0.19 0.07 -0.04 1.87 2.21 1tuyB1 LYS 45 HB3 0.07 -0.08 -0.00 -0.04 1.79 1.74 1tuyB1 LYS 45 HG2 0.09 -0.18 -0.01 -0.04 1.46 1.31 1tuyB1 LYS 45 HG3 0.07 0.06 -0.16 -0.04 1.46 1.39 1tuyB1 LYS 45 HD2 -0.01 0.03 -0.28 -0.04 1.69 1.38 1tuyB1 LYS 45 HD3 -0.03 -0.07 -0.12 -0.04 1.68 1.42 1tuyB1 LYS 45 HE2 0.03 -0.16 -0.01 -0.04 2.99 2.80 1tuyB1 LYS 45 HE3 0.00 0.45 0.05 -0.04 2.99 3.46 1tuyB1 PHE 46 H 0.21 0.61 0.29 -0.55 8.34 8.90 1tuyB1 PHE 46 HA -0.00 0.01 0.34 -0.75 4.62 4.21 1tuyB1 PHE 46 HB2 -0.00 0.20 0.25 -0.04 3.15 3.56 1tuyB1 PHE 46 HB3 -0.01 -0.06 0.14 -0.04 3.06 3.09 1tuyB1 PHE 46 HD2 -0.01 0.17 -0.18 -0.04 7.28 7.22 1tuyB1 PHE 46 HE2 -0.01 -0.04 -0.02 -0.04 7.38 7.27 1tuyB1 PHE 46 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 1tuyB1 ASP 47 H 0.19 0.12 -0.25 -0.55 8.40 7.91 1tuyB1 ASP 47 HA 0.14 0.08 0.46 -0.75 4.63 4.56 1tuyB1 ASP 47 HB2 0.05 0.01 0.14 -0.04 2.71 2.87 1tuyB1 ASP 47 HB3 0.11 -0.03 0.07 -0.04 2.70 2.80 1tuyB1 GLY 48 H -0.04 0.51 -0.48 -0.55 8.43 7.86 1tuyB1 GLY 48 HA2 -0.02 -0.05 0.31 -0.51 4.01 3.74 1tuyB1 GLY 48 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 1tuyB1 LYS 49 H 0.06 0.23 -0.11 -0.55 8.42 8.05 1tuyB1 LYS 49 HA 0.17 0.08 0.64 -0.75 4.32 4.45 1tuyB1 LYS 49 HB2 -0.01 -0.09 -0.00 -0.04 1.87 1.73 1tuyB1 LYS 49 HB3 -0.23 0.01 0.06 -0.04 1.79 1.59 1tuyB1 LYS 49 HG2 -0.09 0.01 0.14 -0.04 1.46 1.48 1tuyB1 LYS 49 HG3 -0.06 0.24 -0.51 -0.04 1.46 1.09 1tuyB1 LYS 49 HD2 -0.23 -0.04 -0.04 -0.04 1.69 1.34 1tuyB1 LYS 49 HD3 -0.66 0.04 0.05 -0.04 1.68 1.08 1tuyB1 LYS 49 HE2 -0.15 -0.04 0.04 -0.04 2.99 2.80 1tuyB1 LYS 49 HE3 -0.10 0.01 0.02 -0.04 2.99 2.87 1tuyB1 LYS 50 H 0.16 0.12 0.12 -0.55 8.42 8.27 1tuyB1 LYS 50 HA 0.08 0.26 1.02 -0.75 4.32 4.93 1tuyB1 LYS 50 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 1tuyB1 LYS 50 HB3 0.01 -0.03 0.09 -0.04 1.79 1.81 1tuyB1 LYS 50 HG2 -0.04 -0.04 -0.12 -0.04 1.46 1.21 1tuyB1 LYS 50 HG3 -0.01 0.21 0.09 -0.04 1.46 1.70 1tuyB1 LYS 50 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.52 1tuyB1 LYS 50 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1tuyB1 LYS 50 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1tuyB1 LYS 50 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1tuyB1 LEU 51 H -0.05 0.72 0.45 -0.55 8.37 8.94 1tuyB1 LEU 51 HA -0.46 0.12 0.90 -0.75 4.35 4.17 1tuyB1 LEU 51 HB2 -0.85 0.06 -0.06 -0.04 1.64 0.74 1tuyB1 LEU 51 HB3 -0.10 0.04 0.10 -0.04 1.64 1.64 1tuyB1 LEU 51 HG -0.10 -0.05 -0.31 -0.04 1.64 1.14 1tuyB1 LEU 51 HD13 -0.27 -0.03 -0.05 -0.04 0.93 0.54 1tuyB1 LEU 51 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1tuyB1 GLU 52 H -0.18 0.26 0.20 -0.55 8.60 8.34 1tuyB1 GLU 52 HA -0.06 0.26 1.01 -0.75 4.29 4.75 1tuyB1 GLU 52 HB2 -0.07 -0.00 0.04 -0.04 2.09 2.02 1tuyB1 GLU 52 HB3 -0.05 -0.00 -0.02 -0.04 1.99 1.88 1tuyB1 GLU 52 HG2 -0.05 0.05 -0.18 -0.04 2.34 2.11 1tuyB1 GLU 52 HG3 -0.08 -0.06 -0.34 -0.04 2.34 1.81 1tuyB1 LYS 53 H -0.04 0.39 0.25 -0.55 8.42 8.47 1tuyB1 LYS 53 HA -0.04 0.13 0.82 -0.75 4.32 4.47 1tuyB1 LYS 53 HB2 -0.05 0.08 -0.18 -0.04 1.87 1.68 1tuyB1 LYS 53 HB3 -0.03 0.01 0.08 -0.04 1.79 1.82 1tuyB1 LYS 53 HG2 -0.02 -0.09 -0.21 -0.04 1.46 1.10 1tuyB1 LYS 53 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.40 1tuyB1 LYS 53 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 1tuyB1 LYS 53 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.54 1tuyB1 LYS 53 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.82 1tuyB1 LYS 53 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 1tuyB1 LEU 54 H -0.03 0.19 0.06 -0.55 8.37 8.04 1tuyB1 LEU 54 HA -0.02 0.27 0.92 -0.75 4.35 4.76 1tuyB1 LEU 54 HB2 -0.02 -0.03 0.17 -0.04 1.64 1.72 1tuyB1 LEU 54 HB3 -0.02 0.01 0.17 -0.04 1.64 1.76 1tuyB1 LEU 54 HG -0.02 -0.01 -0.03 -0.04 1.64 1.55 1tuyB1 LEU 54 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.76 1tuyB1 LEU 54 HD23 -0.03 -0.02 -0.30 -0.04 0.89 0.50 1tuyB1 THR 55 H -0.02 0.23 -0.24 -0.55 8.28 7.70 1tuyB1 THR 55 HA -0.01 0.12 0.82 -0.75 4.39 4.56 1tuyB1 THR 55 HB -0.02 -0.02 -0.03 -0.04 4.32 4.20 1tuyB1 THR 55 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 1tuyB1 ASP 56 H -0.01 0.11 0.11 -0.55 8.40 8.06 1tuyB1 ASP 56 HA -0.02 -0.02 0.36 -0.75 4.63 4.19 1tuyB1 ASP 56 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.73 1tuyB1 ASP 56 HB3 -0.01 -0.00 0.14 -0.04 2.70 2.78 1tuyB1 LEU 57 H -0.03 0.23 0.10 -0.55 8.37 8.13 1tuyB1 LEU 57 HA -0.03 0.16 0.79 -0.75 4.35 4.52 1tuyB1 LEU 57 HB2 -0.06 0.08 0.09 -0.04 1.64 1.71 1tuyB1 LEU 57 HB3 -0.07 -0.13 -0.08 -0.04 1.64 1.32 1tuyB1 LEU 57 HG -0.03 0.31 -0.26 -0.04 1.64 1.62 1tuyB1 LEU 57 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1tuyB1 LEU 57 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1tuyB1 PRO 58 HA -0.01 0.18 0.53 -0.51 4.44 4.63 1tuyB1 PRO 58 HB2 0.00 -0.07 0.12 -0.04 2.28 2.29 1tuyB1 PRO 58 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 1tuyB1 PRO 58 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 1tuyB1 PRO 58 HG3 -0.01 0.07 -0.04 -0.04 2.03 2.01 1tuyB1 PRO 58 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 1tuyB1 PRO 58 HD3 -0.01 0.41 -0.24 -0.04 3.65 3.76 1tuyB1 THR 59 H -0.00 0.15 0.08 -0.55 8.28 7.96 1tuyB1 THR 59 HA 0.06 0.31 0.90 -0.75 4.39 4.91 1tuyB1 THR 59 HB 0.07 -0.07 0.09 -0.04 4.32 4.36 1tuyB1 THR 59 HG23 0.04 0.05 -0.13 -0.04 1.22 1.13 1tuyB1 HIS 60 H 0.33 0.30 0.10 -0.55 8.41 8.59 1tuyB1 HIS 60 HA 0.00 0.06 0.29 -0.75 4.63 4.23 1tuyB1 HIS 60 HB2 0.01 0.12 -0.05 -0.04 3.26 3.31 1tuyB1 HIS 60 HB3 0.01 0.03 -0.02 -0.04 3.20 3.18 1tuyB1 HIS 60 HD2 0.02 0.01 0.05 -0.04 6.97 7.01 1tuyB1 HIS 60 HE1 0.01 0.23 0.03 -0.04 7.75 7.98 1tuyB1 LYS 61 H 0.09 0.02 -0.52 -0.55 8.42 7.45 1tuyB1 LYS 61 HA 0.04 0.14 0.44 -0.75 4.32 4.19 1tuyB1 LYS 61 HB2 0.04 0.04 0.04 -0.04 1.87 1.95 1tuyB1 LYS 61 HB3 0.03 -0.08 0.02 -0.04 1.79 1.73 1tuyB1 LYS 61 HG2 0.01 0.02 -0.26 -0.04 1.46 1.20 1tuyB1 LYS 61 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1tuyB1 LYS 61 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1tuyB1 LYS 61 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1tuyB1 LYS 61 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1tuyB1 LYS 61 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1tuyB1 ASP 62 H 0.02 0.17 -0.13 -0.55 8.40 7.91 1tuyB1 ASP 62 HA -0.00 0.13 0.50 -0.75 4.63 4.50 1tuyB1 ASP 62 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.84 1tuyB1 ASP 62 HB3 -0.01 0.09 0.03 -0.04 2.70 2.77 1tuyB1 ALA 63 H -0.02 0.48 -0.07 -0.55 8.40 8.25 1tuyB1 ALA 63 HA -0.04 0.07 0.32 -0.75 4.34 3.93 1tuyB1 ALA 63 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 1tuyB1 LEU 64 H -0.00 0.53 -0.40 -0.55 8.37 7.96 1tuyB1 LEU 64 HA -0.08 -0.00 0.35 -0.75 4.35 3.87 1tuyB1 LEU 64 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 1tuyB1 LEU 64 HB3 -0.01 0.15 0.05 -0.04 1.64 1.79 1tuyB1 LEU 64 HG -0.04 0.00 -0.12 -0.04 1.64 1.44 1tuyB1 LEU 64 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 1tuyB1 LEU 64 HD23 -0.00 0.04 -0.22 -0.04 0.89 0.67 1tuyB1 GLU 65 H -0.03 0.33 -0.47 -0.55 8.60 7.89 1tuyB1 GLU 65 HA -0.03 0.08 0.50 -0.75 4.29 4.08 1tuyB1 GLU 65 HB2 -0.01 0.03 0.15 -0.04 2.09 2.21 1tuyB1 GLU 65 HB3 -0.02 0.21 0.18 -0.04 1.99 2.32 1tuyB1 GLU 65 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1tuyB1 GLU 65 HG3 -0.02 -0.03 -0.15 -0.04 2.34 2.10 1tuyB1 GLU 66 H -0.04 0.38 -0.26 -0.55 8.60 8.13 1tuyB1 GLU 66 HA -0.03 0.05 0.48 -0.75 4.29 4.04 1tuyB1 GLU 66 HB2 -0.03 0.14 0.12 -0.04 2.09 2.27 1tuyB1 GLU 66 HB3 -0.02 -0.04 -0.10 -0.04 1.99 1.79 1tuyB1 GLU 66 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.24 1tuyB1 GLU 66 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.20 1tuyB1 VAL 67 H -0.12 0.45 -0.15 -0.55 8.24 7.86 1tuyB1 VAL 67 HA -0.30 0.01 0.28 -0.75 4.13 3.37 1tuyB1 VAL 67 HB -0.29 0.18 0.03 -0.04 2.12 2.01 1tuyB1 VAL 67 HG13 -1.24 -0.01 -0.20 -0.04 0.97 -0.53 1tuyB1 VAL 67 HG23 -0.27 0.06 -0.08 -0.04 0.95 0.62 1tuyB1 VAL 68 H -0.11 0.32 -0.57 -0.55 8.24 7.33 1tuyB1 VAL 68 HA -0.08 0.05 0.40 -0.75 4.13 3.74 1tuyB1 VAL 68 HB -0.05 0.18 0.10 -0.04 2.12 2.31 1tuyB1 VAL 68 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.78 1tuyB1 VAL 68 HG23 -0.06 0.07 -0.00 -0.04 0.95 0.91 1tuyB1 LYS 69 H -0.04 0.36 -0.16 -0.55 8.42 8.03 1tuyB1 LYS 69 HA -0.01 0.03 0.36 -0.75 4.32 3.94 1tuyB1 LYS 69 HB2 -0.02 0.06 0.19 -0.04 1.87 2.06 1tuyB1 LYS 69 HB3 -0.00 -0.05 -0.05 -0.04 1.79 1.64 1tuyB1 LYS 69 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 1tuyB1 LYS 69 HG3 -0.02 0.15 0.05 -0.04 1.46 1.61 1tuyB1 LYS 69 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 1tuyB1 LYS 69 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1tuyB1 LYS 69 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1tuyB1 LYS 69 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1tuyB1 ALA 70 H -0.02 0.49 -0.43 -0.55 8.40 7.89 1tuyB1 ALA 70 HA 0.05 0.02 0.39 -0.75 4.34 4.04 1tuyB1 ALA 70 HB3 0.07 0.02 -0.06 -0.04 1.41 1.40 1tuyB1 LEU 71 H -0.00 0.38 -0.22 -0.55 8.37 7.97 1tuyB1 LEU 71 HA 0.07 0.00 0.46 -0.75 4.35 4.13 1tuyB1 LEU 71 HB2 -0.01 0.11 0.08 -0.04 1.64 1.79 1tuyB1 LEU 71 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.49 1tuyB1 LEU 71 HG -0.01 0.14 -0.01 -0.04 1.64 1.72 1tuyB1 LEU 71 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 1tuyB1 LEU 71 HD23 0.13 -0.03 -0.12 -0.04 0.89 0.83 1tuyB1 THR 72 H 0.01 0.46 -0.24 -0.55 8.28 7.96 1tuyB1 THR 72 HA 0.02 0.56 0.59 -0.75 4.39 4.80 1tuyB1 THR 72 HB 0.01 -0.07 0.02 -0.04 4.32 4.24 1tuyB1 THR 72 HG23 -0.00 -0.00 -0.23 -0.04 1.22 0.95 1tuyB1 ASP 73 H 0.04 0.22 -0.43 -0.55 8.40 7.69 1tuyB1 ASP 73 HA 0.04 -0.02 0.38 -0.75 4.63 4.28 1tuyB1 ASP 73 HB2 0.07 0.20 0.09 -0.04 2.71 3.04 1tuyB1 ASP 73 HB3 0.12 0.01 -0.10 -0.04 2.70 2.69 1tuyB1 ASP 74 H 0.04 0.09 0.19 -0.55 8.40 8.17 1tuyB1 ASP 74 HA 0.01 0.25 0.54 -0.75 4.63 4.67 1tuyB1 ASP 74 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 1tuyB1 ASP 74 HB3 0.01 0.07 0.09 -0.04 2.70 2.82 1tuyB1 GLU 75 H 0.07 -0.06 -0.12 -0.55 8.60 7.94 1tuyB1 GLU 75 HA -0.09 0.27 0.85 -0.75 4.29 4.57 1tuyB1 GLU 75 HB2 0.06 -0.08 0.03 -0.04 2.09 2.06 1tuyB1 GLU 75 HB3 0.16 0.02 -0.07 -0.04 1.99 2.06 1tuyB1 GLU 75 HG2 -0.07 0.05 0.03 -0.04 2.34 2.31 1tuyB1 GLU 75 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1tuyB1 PHE 76 H 0.17 -0.09 -0.13 -0.55 8.34 7.73 1tuyB1 PHE 76 HA 0.02 0.26 0.79 -0.75 4.62 4.93 1tuyB1 PHE 76 HB2 0.02 -0.09 -0.04 -0.04 3.15 3.00 1tuyB1 PHE 76 HB3 0.02 0.01 0.07 -0.04 3.06 3.11 1tuyB1 PHE 76 HD2 0.01 0.01 -0.27 -0.04 7.28 6.99 1tuyB1 PHE 76 HE2 0.00 -0.09 -0.12 -0.04 7.38 7.13 1tuyB1 PHE 76 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24 1tuyB1 GLY 77 H 0.07 0.03 -0.32 -0.55 8.43 7.66 1tuyB1 GLY 77 HA2 0.09 0.16 0.84 -0.51 4.01 4.59 1tuyB1 GLY 77 HA3 0.06 0.22 0.19 -0.51 4.01 3.97 1tuyB1 VAL 78 H 0.04 0.53 0.30 -0.55 8.24 8.56 1tuyB1 VAL 78 HA 0.02 0.17 0.73 -0.75 4.13 4.30 1tuyB1 VAL 78 HB 0.02 -0.06 0.14 -0.04 2.12 2.17 1tuyB1 VAL 78 HG13 0.05 0.02 -0.28 -0.04 0.97 0.73 1tuyB1 VAL 78 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.76 1tuyB1 ILE 79 H 0.02 0.57 0.18 -0.55 8.25 8.47 1tuyB1 ILE 79 HA 0.00 0.06 0.62 -0.75 4.18 4.12 1tuyB1 ILE 79 HB 0.00 0.03 -0.15 -0.04 1.89 1.73 1tuyB1 ILE 79 HG12 0.01 -0.04 -0.26 -0.04 1.49 1.16 1tuyB1 ILE 79 HG13 0.02 0.14 -0.19 -0.04 1.21 1.14 1tuyB1 ILE 79 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 1tuyB1 ILE 79 HD13 0.00 -0.01 -0.38 -0.04 0.88 0.45 1tuyB1 LYS 80 H 0.00 0.07 0.08 -0.55 8.42 8.02 1tuyB1 LYS 80 HA 0.01 0.23 0.57 -0.75 4.32 4.37 1tuyB1 LYS 80 HB2 0.00 0.03 0.07 -0.04 1.87 1.92 1tuyB1 LYS 80 HB3 -0.00 -0.09 0.16 -0.04 1.79 1.82 1tuyB1 LYS 80 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.39 1tuyB1 LYS 80 HG3 0.00 -0.03 -0.19 -0.04 1.46 1.20 1tuyB1 LYS 80 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1tuyB1 LYS 80 HD3 0.00 0.11 0.06 -0.04 1.68 1.81 1tuyB1 LYS 80 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 1tuyB1 LYS 80 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1tuyB1 ASP 81 H -0.00 0.05 0.06 -0.55 8.40 7.96 1tuyB1 ASP 81 HA -0.00 0.28 0.86 -0.75 4.63 5.02 1tuyB1 ASP 81 HB2 -0.00 -0.01 -0.01 -0.04 2.71 2.65 1tuyB1 ASP 81 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 1tuyB1 MET 82 H -0.00 0.21 0.13 -0.55 8.47 8.26 1tuyB1 MET 82 HA -0.01 0.13 0.40 -0.75 4.52 4.29 1tuyB1 MET 82 HB2 -0.01 0.02 0.08 -0.04 2.15 2.21 1tuyB1 MET 82 HB3 -0.01 0.02 0.01 -0.04 2.03 2.01 1tuyB1 MET 82 HG2 -0.01 0.01 0.08 -0.04 2.63 2.67 1tuyB1 MET 82 HG3 -0.02 -0.02 0.02 -0.04 2.56 2.50 1tuyB1 MET 82 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 1tuyB1 GLY 83 H -0.00 -0.03 -0.39 -0.55 8.43 7.46 1tuyB1 GLY 83 HA2 -0.00 0.20 0.36 -0.51 4.01 4.06 1tuyB1 GLY 83 HA3 -0.00 0.00 0.23 -0.51 4.01 3.73 1tuyB1 GLU 84 H -0.00 0.24 -0.82 -0.55 8.60 7.47 1tuyB1 GLU 84 HA -0.00 0.15 0.57 -0.75 4.29 4.25 1tuyB1 GLU 84 HB2 -0.00 0.20 -0.01 -0.04 2.09 2.24 1tuyB1 GLU 84 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.93 1tuyB1 GLU 84 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1tuyB1 GLU 84 HG3 -0.00 -0.06 -0.12 -0.04 2.34 2.11 1tuyB1 ILE 85 H -0.00 0.33 -0.31 -0.55 8.25 7.72 1tuyB1 ILE 85 HA -0.00 0.14 0.68 -0.75 4.18 4.24 1tuyB1 ILE 85 HB -0.01 0.12 0.16 -0.04 1.89 2.13 1tuyB1 ILE 85 HG12 -0.00 -0.01 -0.15 -0.04 1.49 1.28 1tuyB1 ILE 85 HG13 -0.01 -0.08 -0.17 -0.04 1.21 0.91 1tuyB1 ILE 85 HG23 -0.01 -0.04 -0.09 -0.04 0.93 0.75 1tuyB1 ILE 85 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1tuyB1 ASN 86 H -0.00 0.40 0.14 -0.55 8.53 8.53 1tuyB1 ASN 86 HA 0.00 0.22 0.92 -0.75 4.76 5.14 1tuyB1 ASN 86 HB2 0.00 -0.01 0.27 -0.04 2.88 3.10 1tuyB1 ASN 86 HB3 0.00 0.04 0.06 -0.04 2.79 2.85 1tuyB1 ASN 86 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1tuyB1 ASN 86 HD22 0.00 0.06 -0.09 -0.04 7.74 7.67 1tuyB1 ALA 87 H -0.00 0.14 -0.26 -0.55 8.40 7.73 1tuyB1 ALA 87 HA 0.00 0.26 0.39 -0.75 4.34 4.24 1tuyB1 ALA 87 HB3 -0.00 0.05 0.04 -0.04 1.41 1.46 1tuyB1 VAL 88 H -0.01 0.41 0.30 -0.55 8.24 8.40 1tuyB1 VAL 88 HA -0.02 0.20 1.11 -0.75 4.13 4.66 1tuyB1 VAL 88 HB -0.01 0.02 0.15 -0.04 2.12 2.25 1tuyB1 VAL 88 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 1tuyB1 VAL 88 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 1tuyB1 GLY 89 H -0.04 0.45 0.33 -0.55 8.43 8.62 1tuyB1 GLY 89 HA2 -0.05 0.36 1.06 -0.51 4.01 4.87 1tuyB1 GLY 89 HA3 -0.05 -0.03 0.28 -0.51 4.01 3.69 1tuyB1 HIS 90 H -0.05 0.27 0.30 -0.55 8.41 8.39 1tuyB1 HIS 90 HA -0.09 0.24 0.80 -0.75 4.63 4.83 1tuyB1 HIS 90 HB2 -0.15 0.07 -0.25 -0.04 3.26 2.89 1tuyB1 HIS 90 HB3 -0.18 -0.04 0.01 -0.04 3.20 2.94 1tuyB1 HIS 90 HD2 -0.09 0.18 0.03 -0.04 6.97 7.05 1tuyB1 HIS 90 HE1 -0.07 -0.08 -0.41 -0.04 7.75 7.15 1tuyB1 ARG 91 H -0.00 0.19 0.19 -0.55 8.46 8.28 1tuyB1 ARG 91 HA -0.08 0.21 0.84 -0.75 4.34 4.55 1tuyB1 ARG 91 HB2 -0.05 -0.03 0.04 -0.04 1.90 1.82 1tuyB1 ARG 91 HB3 -0.02 0.00 0.09 -0.04 1.80 1.83 1tuyB1 ARG 91 HG2 -0.02 -0.00 -0.22 -0.04 1.67 1.39 1tuyB1 ARG 91 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.58 1tuyB1 ARG 91 HD2 -0.01 -0.11 -0.07 -0.04 3.22 2.99 1tuyB1 ARG 91 HD3 -0.03 0.00 -0.07 -0.04 3.22 3.08 1tuyB1 VAL 92 H -0.08 0.53 0.36 -0.55 8.24 8.51 1tuyB1 VAL 92 HA -0.01 0.10 0.82 -0.75 4.13 4.28 1tuyB1 VAL 92 HB -0.10 0.03 -0.05 -0.04 2.12 1.97 1tuyB1 VAL 92 HG13 0.16 0.01 -0.29 -0.04 0.97 0.81 1tuyB1 VAL 92 HG23 -0.15 0.00 -0.36 -0.04 0.95 0.40 1tuyB1 VAL 93 H -0.04 0.20 0.08 -0.55 8.24 7.93 1tuyB1 VAL 93 HA 0.05 -0.01 0.85 -0.75 4.13 4.27 1tuyB1 VAL 93 HB -0.34 0.02 0.23 -0.04 2.12 1.98 1tuyB1 VAL 93 HG13 -0.52 0.02 -0.04 -0.04 0.97 0.39 1tuyB1 VAL 93 HG23 -0.10 -0.02 -0.03 -0.04 0.95 0.76 1tuyB1 HIS 94 H -0.37 0.11 0.14 -0.55 8.41 7.75 1tuyB1 HIS 94 HA 0.01 0.07 0.57 -0.75 4.63 4.53 1tuyB1 HIS 94 HB2 -0.12 0.04 0.03 -0.04 3.26 3.17 1tuyB1 HIS 94 HB3 -0.12 0.26 0.10 -0.04 3.20 3.39 1tuyB1 HIS 94 HD2 -0.14 0.19 -0.15 -0.04 6.97 6.83 1tuyB1 HIS 94 HE1 -0.57 -0.03 0.01 -0.04 7.75 7.12 1tuyB1 GLY 95 H 0.03 0.22 0.23 -0.55 8.43 8.36 1tuyB1 GLY 95 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1tuyB1 GLY 95 HA3 0.07 0.18 0.66 -0.51 4.01 4.41 1tuyB1 GLY 96 H 0.06 0.10 -0.35 -0.55 8.43 7.70 1tuyB1 GLY 96 HA2 -0.53 0.14 0.58 -0.51 4.01 3.70 1tuyB1 GLY 96 HA3 0.12 -0.06 0.16 -0.51 4.01 3.71 1tuyB1 GLU 97 H -0.13 -0.07 0.03 -0.55 8.60 7.88 1tuyB1 GLU 97 HA -0.29 0.07 0.32 -0.75 4.29 3.64 1tuyB1 GLU 97 HB2 -0.50 0.03 0.00 -0.04 2.09 1.58 1tuyB1 GLU 97 HB3 -1.40 0.06 0.07 -0.04 1.99 0.68 1tuyB1 GLU 97 HG2 -0.92 0.13 0.05 -0.04 2.34 1.56 1tuyB1 GLU 97 HG3 -0.32 -0.03 0.04 -0.04 2.34 1.98 1tuyB1 LYS 98 H -0.20 0.18 0.07 -0.55 8.42 7.92 1tuyB1 LYS 98 HA -0.08 0.03 0.28 -0.75 4.32 3.79 1tuyB1 LYS 98 HB2 -0.20 -0.02 -0.65 -0.04 1.87 0.96 1tuyB1 LYS 98 HB3 -0.28 0.03 0.08 -0.04 1.79 1.58 1tuyB1 LYS 98 HG2 -0.12 -0.01 -0.02 -0.04 1.46 1.26 1tuyB1 LYS 98 HG3 -0.10 -0.02 0.07 -0.04 1.46 1.37 1tuyB1 LYS 98 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.48 1tuyB1 LYS 98 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 1tuyB1 LYS 98 HE2 0.19 0.05 -0.02 -0.04 2.99 3.17 1tuyB1 LYS 98 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1tuyB1 PHE 99 H -0.09 0.23 -0.62 -0.55 8.34 7.30 1tuyB1 PHE 99 HA -0.15 0.07 0.84 -0.75 4.62 4.62 1tuyB1 PHE 99 HB2 -0.82 0.57 0.16 -0.04 3.15 3.01 1tuyB1 PHE 99 HB3 -0.44 -0.08 0.04 -0.04 3.06 2.53 1tuyB1 PHE 99 HD2 -0.37 0.11 0.03 -0.04 7.28 7.01 1tuyB1 PHE 99 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1tuyB1 PHE 99 HZ 0.08 -0.11 0.03 -0.04 7.32 7.28 1tuyB1 THR 100 H 0.05 0.18 0.10 -0.55 8.28 8.07 1tuyB1 THR 100 HA 0.05 0.16 0.56 -0.75 4.39 4.40 1tuyB1 THR 100 HB 0.03 0.05 0.06 -0.04 4.32 4.42 1tuyB1 THR 100 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1tuyB1 THR 101 H 0.23 0.11 -0.09 -0.55 8.28 7.98 1tuyB1 THR 101 HA 0.14 0.19 0.73 -0.75 4.39 4.70 1tuyB1 THR 101 HB 0.14 -0.02 -0.15 -0.04 4.32 4.25 1tuyB1 THR 101 HG23 0.09 0.02 0.03 -0.04 1.22 1.32 1tuyB1 SER 102 H 0.11 0.15 0.08 -0.55 8.46 8.25 1tuyB1 SER 102 HA 0.05 0.10 0.58 -0.75 4.49 4.46 1tuyB1 SER 102 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1tuyB1 SER 102 HB3 -0.09 0.03 -0.16 -0.04 3.93 3.68 1tuyB1 ALA 103 H 0.03 0.20 0.30 -0.55 8.40 8.38 1tuyB1 ALA 103 HA 0.13 0.14 0.51 -0.75 4.34 4.37 1tuyB1 ALA 103 HB3 0.15 0.00 0.14 -0.04 1.41 1.66 1tuyB1 LEU 104 H 0.08 0.15 0.10 -0.55 8.37 8.16 1tuyB1 LEU 104 HA 0.05 0.18 0.64 -0.75 4.35 4.47 1tuyB1 LEU 104 HB2 0.05 0.02 0.06 -0.04 1.64 1.72 1tuyB1 LEU 104 HB3 0.05 -0.06 0.07 -0.04 1.64 1.66 1tuyB1 LEU 104 HG 0.04 0.02 0.12 -0.04 1.64 1.78 1tuyB1 LEU 104 HD13 0.03 0.03 -0.11 -0.04 0.93 0.84 1tuyB1 LEU 104 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1tuyB1 TYR 105 H 0.13 -0.05 -0.77 -0.55 8.29 7.05 1tuyB1 TYR 105 HA 0.03 -0.18 0.34 -0.75 4.56 3.99 1tuyB1 TYR 105 HB2 -0.04 -0.05 -0.07 -0.04 3.06 2.85 1tuyB1 TYR 105 HB3 -0.01 0.27 -0.01 -0.04 2.98 3.18 1tuyB1 TYR 105 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 1tuyB1 TYR 105 HE2 0.00 -0.04 -0.13 -0.04 6.85 6.65 1tuyB1 ASP 106 H -0.12 -0.07 0.06 -0.55 8.40 7.72 1tuyB1 ASP 106 HA -0.19 0.36 0.83 -0.75 4.63 4.88 1tuyB1 ASP 106 HB2 -0.06 -0.15 0.19 -0.04 2.71 2.65 1tuyB1 ASP 106 HB3 -0.04 0.22 -0.00 -0.04 2.70 2.84 1tuyB1 GLU 107 H -0.11 0.25 0.16 -0.55 8.60 8.35 1tuyB1 GLU 107 HA -0.16 0.12 0.42 -0.75 4.29 3.91 1tuyB1 GLU 107 HB2 -0.07 0.07 0.15 -0.04 2.09 2.21 1tuyB1 GLU 107 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1tuyB1 GLU 107 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1tuyB1 GLU 107 HG3 -0.04 -0.01 -0.06 -0.04 2.34 2.19 1tuyB1 GLY 108 H -0.05 0.08 -0.28 -0.55 8.43 7.63 1tuyB1 GLY 108 HA2 -0.01 0.16 0.60 -0.51 4.01 4.24 1tuyB1 GLY 108 HA3 -0.00 0.09 0.28 -0.51 4.01 3.87 1tuyB1 VAL 109 H -0.06 0.42 -0.29 -0.55 8.24 7.75 1tuyB1 VAL 109 HA 0.24 0.18 0.68 -0.75 4.13 4.47 1tuyB1 VAL 109 HB 0.08 0.15 0.06 -0.04 2.12 2.37 1tuyB1 VAL 109 HG13 0.30 0.02 0.02 -0.04 0.97 1.27 1tuyB1 VAL 109 HG23 0.11 -0.02 0.01 -0.04 0.95 1.02 1tuyB1 GLU 110 H 0.00 0.25 -0.11 -0.55 8.60 8.20 1tuyB1 GLU 110 HA 0.20 0.09 0.37 -0.75 4.29 4.20 1tuyB1 GLU 110 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1tuyB1 GLU 110 HB3 0.07 0.03 -0.05 -0.04 1.99 1.99 1tuyB1 GLU 110 HG2 0.12 0.00 -0.00 -0.04 2.34 2.42 1tuyB1 GLU 110 HG3 0.31 -0.02 -0.01 -0.04 2.34 2.58 1tuyB1 LYS 111 H 0.04 0.17 -0.19 -0.55 8.42 7.89 1tuyB1 LYS 111 HA 0.02 0.08 0.34 -0.75 4.32 4.00 1tuyB1 LYS 111 HB2 0.01 0.06 -0.05 -0.04 1.87 1.84 1tuyB1 LYS 111 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 1tuyB1 LYS 111 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.36 1tuyB1 LYS 111 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 1tuyB1 LYS 111 HD2 0.00 -0.10 0.12 -0.04 1.69 1.68 1tuyB1 LYS 111 HD3 -0.01 -0.10 0.39 -0.04 1.68 1.92 1tuyB1 LYS 111 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1tuyB1 LYS 111 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 1tuyB1 ALA 112 H 0.09 0.24 -0.29 -0.55 8.40 7.90 1tuyB1 ALA 112 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1tuyB1 ALA 112 HB3 0.14 0.05 0.14 -0.04 1.41 1.70 1tuyB1 ILE 113 H 0.23 0.53 -0.26 -0.55 8.25 8.20 1tuyB1 ILE 113 HA 0.25 0.23 0.55 -0.75 4.18 4.46 1tuyB1 ILE 113 HB 0.21 0.05 0.16 -0.04 1.89 2.27 1tuyB1 ILE 113 HG12 0.32 0.06 -0.02 -0.04 1.49 1.80 1tuyB1 ILE 113 HG13 0.34 0.05 0.07 -0.04 1.21 1.63 1tuyB1 ILE 113 HG23 0.19 -0.03 -0.07 -0.04 0.93 0.98 1tuyB1 ILE 113 HD13 0.16 -0.06 -0.09 -0.04 0.88 0.85 1tuyB1 LYS 114 H 0.13 0.36 -0.27 -0.55 8.42 8.09 1tuyB1 LYS 114 HA 0.24 0.04 0.60 -0.75 4.32 4.45 1tuyB1 LYS 114 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.97 1tuyB1 LYS 114 HB3 -0.19 -0.08 0.09 -0.04 1.79 1.57 1tuyB1 LYS 114 HG2 -0.17 -0.06 0.00 -0.04 1.46 1.19 1tuyB1 LYS 114 HG3 0.07 0.11 -0.03 -0.04 1.46 1.56 1tuyB1 LYS 114 HD2 0.01 -0.14 -0.46 -0.04 1.69 1.06 1tuyB1 LYS 114 HD3 -0.07 -0.01 -0.08 -0.04 1.68 1.47 1tuyB1 LYS 114 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1tuyB1 LYS 114 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 1tuyB1 ASP 115 H 0.10 0.41 -0.27 -0.55 8.40 8.09 1tuyB1 ASP 115 HA 0.04 0.02 0.59 -0.75 4.63 4.53 1tuyB1 ASP 115 HB2 0.02 0.21 0.21 -0.04 2.71 3.12 1tuyB1 ASP 115 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.62 1tuyB1 CYS 116 H 0.10 0.37 -0.03 -0.55 8.50 8.39 1tuyB1 CYS 116 HA 0.02 0.05 0.41 -0.75 4.58 4.31 1tuyB1 CYS 116 HB2 -0.02 0.12 0.07 -0.04 2.97 3.10 1tuyB1 CYS 116 HB3 0.04 -0.05 0.19 -0.04 2.97 3.11 1tuyB1 PHE 117 H 0.28 0.24 -1.26 -0.55 8.34 7.04 1tuyB1 PHE 117 HA 0.01 0.05 0.42 -0.75 4.62 4.35 1tuyB1 PHE 117 HB2 0.01 0.32 0.14 -0.04 3.15 3.58 1tuyB1 PHE 117 HB3 0.01 -0.12 0.15 -0.04 3.06 3.06 1tuyB1 PHE 117 HD2 0.02 0.05 0.03 -0.04 7.28 7.34 1tuyB1 PHE 117 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.33 1tuyB1 PHE 117 HZ 0.02 -0.06 0.00 -0.04 7.32 7.24 1tuyB1 GLU 118 H 0.22 0.12 0.12 -0.55 8.60 8.51 1tuyB1 GLU 118 HA 0.07 0.05 0.37 -0.75 4.29 4.03 1tuyB1 GLU 118 HB2 0.07 0.01 0.08 -0.04 2.09 2.21 1tuyB1 GLU 118 HB3 0.05 -0.04 0.04 -0.04 1.99 2.01 1tuyB1 GLU 118 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 1tuyB1 GLU 118 HG3 0.13 -0.01 0.13 -0.04 2.34 2.54 1tuyB1 LEU 119 H 0.06 0.05 -0.42 -0.55 8.37 7.52 1tuyB1 LEU 119 HA 0.06 -0.08 0.34 -0.75 4.35 3.92 1tuyB1 LEU 119 HB2 -0.00 -0.03 0.02 -0.04 1.64 1.59 1tuyB1 LEU 119 HB3 0.04 0.03 -0.03 -0.04 1.64 1.64 1tuyB1 LEU 119 HG 0.05 0.14 0.12 -0.04 1.64 1.91 1tuyB1 LEU 119 HD13 0.02 -0.04 -0.18 -0.04 0.93 0.69 1tuyB1 LEU 119 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1tuyB1 ALA 120 H 0.07 0.01 0.15 -0.55 8.40 8.07 1tuyB1 ALA 120 HA -0.02 -0.05 0.38 -0.75 4.34 3.90 1tuyB1 ALA 120 HB3 -0.41 0.08 0.09 -0.04 1.41 1.13 1tuyB1 PRO 121 HA -0.06 0.15 0.43 -0.51 4.44 4.44 1tuyB1 PRO 121 HB2 -0.03 -0.03 0.14 -0.04 2.28 2.32 1tuyB1 PRO 121 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1tuyB1 PRO 121 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 1tuyB1 PRO 121 HG3 0.08 -0.01 0.08 -0.04 2.03 2.14 1tuyB1 PRO 121 HD2 0.07 0.08 0.13 -0.04 3.68 3.92 1tuyB1 PRO 121 HD3 0.15 0.10 0.15 -0.04 3.65 4.00 1tuyB1 LEU 122 H -0.21 0.76 0.33 -0.55 8.37 8.71 1tuyB1 LEU 122 HA -0.68 -0.07 0.72 -0.75 4.35 3.57 1tuyB1 LEU 122 HB2 -0.38 0.18 0.07 -0.04 1.64 1.47 1tuyB1 LEU 122 HB3 -1.47 -0.19 -0.02 -0.04 1.64 -0.07 1tuyB1 LEU 122 HG -0.33 0.30 -0.18 -0.04 1.64 1.38 1tuyB1 LEU 122 HD13 -0.15 0.01 0.15 -0.04 0.93 0.89 1tuyB1 LEU 122 HD23 -0.67 -0.05 -0.10 -0.04 0.89 0.03 1tuyB1 HIS 123 H -0.62 0.03 0.05 -0.55 8.41 7.32 1tuyB1 HIS 123 HA -0.05 0.11 0.37 -0.75 4.63 4.30 1tuyB1 HIS 123 HB2 -0.01 -0.02 0.17 -0.04 3.26 3.36 1tuyB1 HIS 123 HB3 -0.02 0.04 0.09 -0.04 3.20 3.26 1tuyB1 HIS 123 HD2 0.00 0.04 0.03 -0.04 6.97 7.00 1tuyB1 HIS 123 HE1 0.03 -0.01 0.04 -0.04 7.75 7.76 1tuyB1 ASN 124 H 0.22 0.01 0.09 -0.55 8.53 8.30 1tuyB1 ASN 124 HA 0.04 0.08 0.39 -0.75 4.76 4.52 1tuyB1 ASN 124 HB2 0.03 -0.08 0.19 -0.04 2.88 2.98 1tuyB1 ASN 124 HB3 0.01 0.06 0.07 -0.04 2.79 2.89 1tuyB1 ASN 124 HD21 -0.06 -0.01 0.04 -0.04 7.03 6.96 1tuyB1 ASN 124 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 1tuyB1 PRO 125 HA -0.23 0.12 0.33 -0.51 4.44 4.16 1tuyB1 PRO 125 HB2 -0.21 -0.08 -0.04 -0.04 2.28 1.91 1tuyB1 PRO 125 HB3 -1.21 0.08 0.11 -0.04 2.02 0.95 1tuyB1 PRO 125 HG2 -0.02 -0.05 0.07 -0.04 2.03 1.98 1tuyB1 PRO 125 HG3 -0.21 0.26 0.10 -0.04 2.03 2.14 1tuyB1 PRO 125 HD2 -0.00 -0.05 0.15 -0.04 3.68 3.74 1tuyB1 PRO 125 HD3 0.00 0.24 0.26 -0.04 3.65 4.11 1tuyB1 PRO 126 HA -0.04 -0.01 0.49 -0.51 4.44 4.37 1tuyB1 PRO 126 HB2 0.05 -0.04 0.10 -0.04 2.28 2.35 1tuyB1 PRO 126 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.96 1tuyB1 PRO 126 HG2 0.01 0.14 0.07 -0.04 2.03 2.21 1tuyB1 PRO 126 HG3 -0.03 0.25 0.09 -0.04 2.03 2.30 1tuyB1 PRO 126 HD2 -0.59 0.10 0.14 -0.04 3.68 3.29 1tuyB1 PRO 126 HD3 -0.38 0.15 0.10 -0.04 3.65 3.48 1tuyB1 ASN 127 H -0.02 0.20 0.15 -0.55 8.53 8.31 1tuyB1 ASN 127 HA -0.01 0.06 0.39 -0.75 4.76 4.44 1tuyB1 ASN 127 HB2 -0.01 0.10 0.06 -0.04 2.88 3.00 1tuyB1 ASN 127 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.85 1tuyB1 ASN 127 HD21 -0.02 0.16 -0.24 -0.04 7.03 6.89 1tuyB1 ASN 127 HD22 -0.00 0.03 -0.14 -0.04 7.74 7.59 1tuyB1 MET 128 H -0.00 0.38 0.32 -0.55 8.47 8.62 1tuyB1 MET 128 HA -0.15 0.10 0.49 -0.75 4.52 4.21 1tuyB1 MET 128 HB2 0.01 0.03 0.06 -0.04 2.15 2.20 1tuyB1 MET 128 HB3 -0.02 -0.07 0.09 -0.04 2.03 1.98 1tuyB1 MET 128 HG2 0.07 0.48 0.09 -0.04 2.63 3.23 1tuyB1 MET 128 HG3 0.10 0.02 0.01 -0.04 2.56 2.65 1tuyB1 MET 128 HE3 0.06 -0.01 -0.05 -0.04 2.10 2.05 1tuyB1 MET 129 H -0.10 0.14 -0.21 -0.55 8.47 7.75 1tuyB1 MET 129 HA -0.09 0.08 0.32 -0.75 4.52 4.07 1tuyB1 MET 129 HB2 -0.23 0.02 0.09 -0.04 2.15 1.99 1tuyB1 MET 129 HB3 -0.77 0.04 -0.04 -0.04 2.03 1.22 1tuyB1 MET 129 HG2 -0.06 0.03 0.06 -0.04 2.63 2.61 1tuyB1 MET 129 HG3 -0.08 0.11 0.06 -0.04 2.56 2.60 1tuyB1 MET 129 HE3 0.30 -0.10 0.10 -0.04 2.10 2.37 1tuyB1 GLY 130 H -0.14 0.20 -0.33 -0.55 8.43 7.61 1tuyB1 GLY 130 HA2 0.02 0.12 0.54 -0.51 4.01 4.18 1tuyB1 GLY 130 HA3 0.07 -0.02 0.30 -0.51 4.01 3.85 1tuyB1 ILE 131 H -0.11 0.36 -0.30 -0.55 8.25 7.64 1tuyB1 ILE 131 HA -0.03 0.21 0.71 -0.75 4.18 4.31 1tuyB1 ILE 131 HB -0.61 -0.01 0.00 -0.04 1.89 1.22 1tuyB1 ILE 131 HG12 -0.34 0.03 -0.04 -0.04 1.49 1.10 1tuyB1 ILE 131 HG13 -0.57 0.01 -0.10 -0.04 1.21 0.51 1tuyB1 ILE 131 HG23 -0.21 0.07 0.02 -0.04 0.93 0.77 1tuyB1 ILE 131 HD13 -0.88 -0.00 -0.19 -0.04 0.88 -0.24 1tuyB1 SER 132 H -0.07 0.53 0.07 -0.55 8.46 8.45 1tuyB1 SER 132 HA 0.04 0.09 0.38 -0.75 4.49 4.25 1tuyB1 SER 132 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 1tuyB1 SER 132 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 1tuyB1 ALA 133 H -0.00 0.13 -0.73 -0.55 8.40 7.25 1tuyB1 ALA 133 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1tuyB1 ALA 133 HB3 0.04 0.05 -0.10 -0.04 1.41 1.36 1tuyB1 CYS 134 H 0.00 0.41 -0.47 -0.55 8.50 7.89 1tuyB1 CYS 134 HA 0.01 0.03 0.39 -0.75 4.58 4.25 1tuyB1 CYS 134 HB2 -0.00 -0.02 0.06 -0.04 2.97 2.96 1tuyB1 CYS 134 HB3 0.01 0.06 0.03 -0.04 2.97 3.02 1tuyB1 ALA 135 H 0.06 0.13 -0.20 -0.55 8.40 7.85 1tuyB1 ALA 135 HA 0.07 0.14 0.24 -0.75 4.34 4.02 1tuyB1 ALA 135 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 1tuyB1 GLU 136 H 0.03 0.06 -0.84 -0.55 8.60 7.31 1tuyB1 GLU 136 HA 0.02 0.08 0.46 -0.75 4.29 4.09 1tuyB1 GLU 136 HB2 0.01 -0.09 0.13 -0.04 2.09 2.10 1tuyB1 GLU 136 HB3 0.02 -0.04 0.01 -0.04 1.99 1.93 1tuyB1 GLU 136 HG2 0.03 0.02 -0.09 -0.04 2.34 2.25 1tuyB1 GLU 136 HG3 0.02 -0.12 0.08 -0.04 2.34 2.28 1tuyB1 ILE 137 H 0.01 0.23 0.07 -0.55 8.25 8.01 1tuyB1 ILE 137 HA 0.00 -0.05 0.32 -0.75 4.18 3.69 1tuyB1 ILE 137 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1tuyB1 ILE 137 HG12 0.00 0.15 0.18 -0.04 1.49 1.79 1tuyB1 ILE 137 HG13 -0.01 -0.09 -0.08 -0.04 1.21 0.98 1tuyB1 ILE 137 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1tuyB1 ILE 137 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 1tuyB1 MET 138 H 0.01 0.44 -0.33 -0.55 8.47 8.04 1tuyB1 MET 138 HA 0.00 0.12 0.78 -0.75 4.52 4.67 1tuyB1 MET 138 HB2 0.00 -0.01 -0.02 -0.04 2.15 2.09 1tuyB1 MET 138 HB3 -0.00 -0.00 -0.14 -0.04 2.03 1.84 1tuyB1 MET 138 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 1tuyB1 MET 138 HG3 0.00 0.03 0.02 -0.04 2.56 2.57 1tuyB1 MET 138 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 1tuyB1 PRO 139 HA 0.03 0.10 0.51 -0.51 4.44 4.56 1tuyB1 PRO 139 HB2 0.01 -0.07 0.03 -0.04 2.28 2.22 1tuyB1 PRO 139 HB3 0.02 0.27 0.18 -0.04 2.02 2.44 1tuyB1 PRO 139 HG2 0.01 -0.22 0.14 -0.04 2.03 1.92 1tuyB1 PRO 139 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1tuyB1 PRO 139 HD2 0.01 0.05 0.11 -0.04 3.68 3.80 1tuyB1 PRO 139 HD3 0.01 0.55 -0.05 -0.04 3.65 4.12 1tuyB1 GLY 140 H 0.01 0.12 -0.04 -0.55 8.43 7.97 1tuyB1 GLY 140 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 1tuyB1 GLY 140 HA3 0.01 -0.04 0.33 -0.51 4.01 3.80 1tuyB1 THR 141 H 0.02 0.31 -1.22 -0.55 8.28 6.84 1tuyB1 THR 141 HA 0.01 0.21 0.91 -0.75 4.39 4.76 1tuyB1 THR 141 HB 0.01 0.09 -0.05 -0.04 4.32 4.33 1tuyB1 THR 141 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1tuyB1 PRO 142 HA 0.03 0.04 0.41 -0.51 4.44 4.41 1tuyB1 PRO 142 HB2 0.01 -0.05 0.03 -0.04 2.28 2.23 1tuyB1 PRO 142 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 1tuyB1 PRO 142 HG2 0.01 0.11 0.05 -0.04 2.03 2.15 1tuyB1 PRO 142 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 1tuyB1 PRO 142 HD2 0.01 0.02 0.01 -0.04 3.68 3.68 1tuyB1 PRO 142 HD3 0.01 0.28 0.21 -0.04 3.65 4.12 1tuyB1 MET 143 H 0.06 0.28 0.16 -0.55 8.47 8.43 1tuyB1 MET 143 HA 0.01 0.12 1.02 -0.75 4.52 4.91 1tuyB1 MET 143 HB2 0.10 0.12 0.07 -0.04 2.15 2.40 1tuyB1 MET 143 HB3 0.06 -0.09 0.00 -0.04 2.03 1.97 1tuyB1 MET 143 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 1tuyB1 MET 143 HG3 0.02 0.06 -0.09 -0.04 2.56 2.51 1tuyB1 MET 143 HE3 -0.03 0.00 -0.18 -0.04 2.10 1.85 1tuyB1 VAL 144 H -0.02 0.56 0.31 -0.55 8.24 8.54 1tuyB1 VAL 144 HA -0.01 0.26 0.92 -0.75 4.13 4.54 1tuyB1 VAL 144 HB -0.04 -0.08 0.09 -0.04 2.12 2.05 1tuyB1 VAL 144 HG13 -0.06 -0.00 -0.28 -0.04 0.97 0.58 1tuyB1 VAL 144 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1tuyB1 ILE 145 H -0.15 0.58 0.20 -0.55 8.25 8.33 1tuyB1 ILE 145 HA -0.24 0.18 1.02 -0.75 4.18 4.39 1tuyB1 ILE 145 HB -0.50 -0.09 0.20 -0.04 1.89 1.45 1tuyB1 ILE 145 HG12 -0.06 0.04 -0.10 -0.04 1.49 1.32 1tuyB1 ILE 145 HG13 -0.14 -0.04 -0.08 -0.04 1.21 0.91 1tuyB1 ILE 145 HG23 -0.60 0.00 -0.20 -0.04 0.93 0.09 1tuyB1 ILE 145 HD13 -0.33 0.05 -0.32 -0.04 0.88 0.23 1tuyB1 VAL 146 H -0.24 0.43 0.24 -0.55 8.24 8.12 1tuyB1 VAL 146 HA -0.26 0.06 0.57 -0.75 4.13 3.74 1tuyB1 VAL 146 HB -0.12 -0.08 0.06 -0.04 2.12 1.94 1tuyB1 VAL 146 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.68 1tuyB1 VAL 146 HG23 -0.10 0.00 -0.02 -0.04 0.95 0.79 1tuyB1 PHE 147 H -0.04 0.18 0.17 -0.55 8.34 8.10 1tuyB1 PHE 147 HA -0.04 0.33 1.10 -0.75 4.62 5.25 1tuyB1 PHE 147 HB2 -0.02 -0.00 0.13 -0.04 3.15 3.22 1tuyB1 PHE 147 HB3 -0.01 -0.05 0.04 -0.04 3.06 3.00 1tuyB1 PHE 147 HD2 -0.13 -0.02 -0.08 -0.04 7.28 7.02 1tuyB1 PHE 147 HE2 -0.61 -0.05 0.01 -0.04 7.38 6.69 1tuyB1 PHE 147 HZ -0.99 -0.05 0.01 -0.04 7.32 6.24 1tuyB1 ASP 148 H 0.13 0.93 0.42 -0.55 8.40 9.33 1tuyB1 ASP 148 HA 0.07 -0.12 0.39 -0.75 4.63 4.22 1tuyB1 ASP 148 HB2 0.07 0.27 0.17 -0.04 2.71 3.18 1tuyB1 ASP 148 HB3 0.17 0.05 0.10 -0.04 2.70 2.97 1tuyB1 THR 149 H 0.15 0.08 -0.54 -0.55 8.28 7.42 1tuyB1 THR 149 HA 0.03 0.24 0.85 -0.75 4.39 4.75 1tuyB1 THR 149 HB -0.17 0.24 -0.04 -0.04 4.32 4.31 1tuyB1 THR 149 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.04 1tuyB1 ALA 150 H 0.14 0.15 -0.18 -0.55 8.40 7.97 1tuyB1 ALA 150 HA 0.08 0.30 0.43 -0.75 4.34 4.39 1tuyB1 ALA 150 HB3 0.18 0.03 -0.08 -0.04 1.41 1.49 1tuyB1 PHE 151 H 0.13 0.02 -0.24 -0.55 8.34 7.71 1tuyB1 PHE 151 HA -0.05 0.11 0.29 -0.75 4.62 4.22 1tuyB1 PHE 151 HB2 -0.10 -0.06 -0.04 -0.04 3.15 2.90 1tuyB1 PHE 151 HB3 -0.44 -0.06 -0.07 -0.04 3.06 2.46 1tuyB1 PHE 151 HD2 -0.18 -0.00 -0.06 -0.04 7.28 6.99 1tuyB1 PHE 151 HE2 0.04 0.08 -0.14 -0.04 7.38 7.31 1tuyB1 PHE 151 HZ 0.03 0.05 -0.27 -0.04 7.32 7.09 1tuyB1 HIS 152 H -0.10 0.21 -0.59 -0.55 8.41 7.38 1tuyB1 HIS 152 HA -0.25 0.08 0.58 -0.75 4.63 4.30 1tuyB1 HIS 152 HB2 -0.05 0.45 0.04 -0.04 3.26 3.66 1tuyB1 HIS 152 HB3 -0.09 -0.04 0.00 -0.04 3.20 3.03 1tuyB1 HIS 152 HD2 -0.04 0.11 -0.23 -0.04 6.97 6.77 1tuyB1 HIS 152 HE1 0.05 -0.04 -0.12 -0.04 7.75 7.60 1tuyB1 GLN 153 H -0.02 0.63 -0.32 -0.55 8.47 8.21 1tuyB1 GLN 153 HA -0.03 0.10 0.50 -0.75 4.36 4.18 1tuyB1 GLN 153 HB2 0.01 0.23 0.19 -0.04 2.15 2.54 1tuyB1 GLN 153 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.02 1tuyB1 GLN 153 HG2 0.03 0.09 0.02 -0.04 2.40 2.49 1tuyB1 GLN 153 HG3 0.02 -0.11 -0.19 -0.04 2.39 2.06 1tuyB1 GLN 153 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.90 1tuyB1 GLN 153 HE22 0.06 0.11 -0.13 -0.04 7.69 7.68 1tuyB1 THR 154 H -0.10 0.11 -0.49 -0.55 8.28 7.26 1tuyB1 THR 154 HA -0.04 0.12 0.70 -0.75 4.39 4.42 1tuyB1 THR 154 HB -0.07 -0.02 0.11 -0.04 4.32 4.29 1tuyB1 THR 154 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.09 1tuyB1 MET 155 H -0.04 0.24 -0.31 -0.55 8.47 7.81 1tuyB1 MET 155 HA -0.10 0.10 0.44 -0.75 4.52 4.21 1tuyB1 MET 155 HB2 0.08 -0.02 -0.02 -0.04 2.15 2.16 1tuyB1 MET 155 HB3 -0.07 -0.01 -0.06 -0.04 2.03 1.85 1tuyB1 MET 155 HG2 -0.10 -0.13 -0.45 -0.04 2.63 1.92 1tuyB1 MET 155 HG3 -0.03 0.48 0.04 -0.04 2.56 3.01 1tuyB1 MET 155 HE3 -0.03 -0.01 -0.17 -0.04 2.10 1.85 1tuyB1 PRO 156 HA -0.15 0.17 0.54 -0.51 4.44 4.49 1tuyB1 PRO 156 HB2 -1.12 -0.16 0.06 -0.04 2.28 1.03 1tuyB1 PRO 156 HB3 -0.26 0.09 0.15 -0.04 2.02 1.95 1tuyB1 PRO 156 HG2 -0.79 -0.10 0.11 -0.04 2.03 1.22 1tuyB1 PRO 156 HG3 -0.43 0.08 0.12 -0.04 2.03 1.75 1tuyB1 PRO 156 HD2 -0.21 0.28 0.36 -0.04 3.68 4.07 1tuyB1 PRO 156 HD3 -0.16 0.22 0.26 -0.04 3.65 3.93 1tuyB1 PRO 157 HA -1.82 0.09 0.45 -0.51 4.44 2.65 1tuyB1 PRO 157 HB2 -0.17 -0.00 0.07 -0.04 2.28 2.14 1tuyB1 PRO 157 HB3 -0.25 0.02 0.10 -0.04 2.02 1.85 1tuyB1 PRO 157 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1tuyB1 PRO 157 HG3 0.04 0.10 0.10 -0.04 2.03 2.23 1tuyB1 PRO 157 HD2 -0.12 0.07 0.22 -0.04 3.68 3.81 1tuyB1 PRO 157 HD3 -0.06 0.24 0.25 -0.04 3.65 4.03 1tuyB1 TYR 158 H -0.51 0.15 -0.22 -0.55 8.29 7.16 1tuyB1 TYR 158 HA -0.22 0.10 0.47 -0.75 4.56 4.15 1tuyB1 TYR 158 HB2 -0.12 0.02 0.14 -0.04 3.06 3.07 1tuyB1 TYR 158 HB3 -0.13 -0.03 0.07 -0.04 2.98 2.85 1tuyB1 TYR 158 HD2 -0.10 -0.01 -0.08 -0.04 7.15 6.91 1tuyB1 TYR 158 HE2 -0.07 0.03 -0.00 -0.04 6.85 6.76 1tuyB1 ALA 159 H -0.63 0.32 -0.65 -0.55 8.40 6.89 1tuyB1 ALA 159 HA -0.18 0.17 0.94 -0.75 4.34 4.51 1tuyB1 ALA 159 HB3 -0.30 0.02 0.07 -0.04 1.41 1.16 1tuyB1 TYR 160 H -0.62 0.36 0.10 -0.55 8.29 7.58 1tuyB1 TYR 160 HA -0.30 0.12 0.72 -0.75 4.56 4.35 1tuyB1 TYR 160 HB2 -0.23 0.05 0.21 -0.04 3.06 3.05 1tuyB1 TYR 160 HB3 -0.20 0.06 0.03 -0.04 2.98 2.83 1tuyB1 TYR 160 HD2 -0.23 -0.00 -0.36 -0.04 7.15 6.52 1tuyB1 TYR 160 HE2 -0.29 0.04 -0.11 -0.04 6.85 6.44 1tuyB1 MET 161 H -0.48 0.21 -0.27 -0.55 8.47 7.39 1tuyB1 MET 161 HA -0.18 0.08 0.74 -0.75 4.52 4.40 1tuyB1 MET 161 HB2 -0.26 0.09 0.07 -0.04 2.15 2.01 1tuyB1 MET 161 HB3 -0.13 -0.02 0.02 -0.04 2.03 1.86 1tuyB1 MET 161 HG2 -0.68 -0.00 0.08 -0.04 2.63 1.99 1tuyB1 MET 161 HG3 -0.27 -0.07 0.02 -0.04 2.56 2.20 1tuyB1 MET 161 HE3 -0.04 -0.02 0.07 -0.04 2.10 2.07 1tuyB1 TYR 162 H 0.05 0.17 0.18 -0.55 8.29 8.14 1tuyB1 TYR 162 HA -0.02 0.23 0.81 -0.75 4.56 4.82 1tuyB1 TYR 162 HB2 -0.03 -0.00 0.02 -0.04 3.06 3.00 1tuyB1 TYR 162 HB3 -0.02 -0.02 -0.10 -0.04 2.98 2.80 1tuyB1 TYR 162 HD2 -0.03 0.06 -0.14 -0.04 7.15 7.00 1tuyB1 TYR 162 HE2 0.01 0.01 -0.29 -0.04 6.85 6.55 1tuyB1 ALA 163 H 0.12 0.18 0.04 -0.55 8.40 8.19 1tuyB1 ALA 163 HA 0.05 0.14 0.55 -0.75 4.34 4.33 1tuyB1 ALA 163 HB3 0.04 0.01 0.15 -0.04 1.41 1.56 1tuyB1 LEU 164 H 0.09 0.82 -0.16 -0.55 8.37 8.57 1tuyB1 LEU 164 HA 0.04 0.16 0.74 -0.75 4.35 4.53 1tuyB1 LEU 164 HB2 0.05 0.02 -0.09 -0.04 1.64 1.57 1tuyB1 LEU 164 HB3 0.01 0.00 0.06 -0.04 1.64 1.67 1tuyB1 LEU 164 HG 0.03 -0.02 -0.46 -0.04 1.64 1.14 1tuyB1 LEU 164 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.63 1tuyB1 LEU 164 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 1tuyB1 PRO 165 HA 0.08 0.04 0.46 -0.51 4.44 4.52 1tuyB1 PRO 165 HB2 0.05 -0.07 0.11 -0.04 2.28 2.32 1tuyB1 PRO 165 HB3 0.05 0.04 0.12 -0.04 2.02 2.20 1tuyB1 PRO 165 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 1tuyB1 PRO 165 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1tuyB1 PRO 165 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 1tuyB1 PRO 165 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 1tuyB1 TYR 166 H 0.20 0.16 0.24 -0.55 8.29 8.35 1tuyB1 TYR 166 HA 0.09 0.16 0.48 -0.75 4.56 4.54 1tuyB1 TYR 166 HB2 0.04 0.07 0.19 -0.04 3.06 3.32 1tuyB1 TYR 166 HB3 0.05 -0.03 0.11 -0.04 2.98 3.08 1tuyB1 TYR 166 HD2 0.05 0.01 -0.02 -0.04 7.15 7.15 1tuyB1 TYR 166 HE2 0.04 0.03 -0.01 -0.04 6.85 6.88 1tuyB1 ASP 167 H 0.12 0.09 -0.22 -0.55 8.40 7.84 1tuyB1 ASP 167 HA 0.02 0.09 0.37 -0.75 4.63 4.35 1tuyB1 ASP 167 HB2 0.01 0.05 0.06 -0.04 2.71 2.78 1tuyB1 ASP 167 HB3 0.06 0.03 0.08 -0.04 2.70 2.83 1tuyB1 LEU 168 H 0.03 0.48 -0.41 -0.55 8.37 7.92 1tuyB1 LEU 168 HA 0.08 0.06 0.48 -0.75 4.35 4.22 1tuyB1 LEU 168 HB2 0.02 0.23 0.08 -0.04 1.64 1.93 1tuyB1 LEU 168 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1tuyB1 LEU 168 HG 0.04 -0.07 0.01 -0.04 1.64 1.58 1tuyB1 LEU 168 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1tuyB1 LEU 168 HD23 0.08 0.00 -0.02 -0.04 0.89 0.91 1tuyB1 TYR 169 H 0.01 0.34 -0.05 -0.55 8.29 8.05 1tuyB1 TYR 169 HA -0.04 -0.08 0.52 -0.75 4.56 4.20 1tuyB1 TYR 169 HB2 -0.06 0.26 0.16 -0.04 3.06 3.37 1tuyB1 TYR 169 HB3 -0.33 0.05 0.18 -0.04 2.98 2.84 1tuyB1 TYR 169 HD2 -0.34 0.05 -0.26 -0.04 7.15 6.56 1tuyB1 TYR 169 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1tuyB1 GLU 170 H -0.21 0.23 -0.25 -0.55 8.60 7.82 1tuyB1 GLU 170 HA -0.43 0.15 0.57 -0.75 4.29 3.82 1tuyB1 GLU 170 HB2 -0.22 0.05 0.06 -0.04 2.09 1.94 1tuyB1 GLU 170 HB3 -0.10 -0.01 0.09 -0.04 1.99 1.94 1tuyB1 GLU 170 HG2 -0.07 0.03 -0.02 -0.04 2.34 2.24 1tuyB1 GLU 170 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1tuyB1 LYS 171 H -0.17 0.70 0.05 -0.55 8.42 8.46 1tuyB1 LYS 171 HA -0.22 0.12 0.61 -0.75 4.32 4.07 1tuyB1 LYS 171 HB2 -0.17 -0.08 0.11 -0.04 1.87 1.68 1tuyB1 LYS 171 HB3 -0.26 0.07 0.13 -0.04 1.79 1.69 1tuyB1 LYS 171 HG2 -1.13 0.02 -0.13 -0.04 1.46 0.18 1tuyB1 LYS 171 HG3 -0.28 -0.01 0.07 -0.04 1.46 1.19 1tuyB1 LYS 171 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 1tuyB1 LYS 171 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.52 1tuyB1 LYS 171 HE2 -0.05 0.00 0.00 -0.04 2.99 2.90 1tuyB1 LYS 171 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1tuyB1 HIS 172 H -0.12 0.28 -0.10 -0.55 8.41 7.93 1tuyB1 HIS 172 HA 0.00 0.20 0.82 -0.75 4.63 4.90 1tuyB1 HIS 172 HB2 -0.02 0.03 0.05 -0.04 3.26 3.29 1tuyB1 HIS 172 HB3 0.05 -0.04 0.12 -0.04 3.20 3.29 1tuyB1 HIS 172 HD2 -0.03 -0.05 -0.04 -0.04 6.97 6.80 1tuyB1 HIS 172 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1tuyB1 GLY 173 H -0.14 0.10 -0.26 -0.55 8.43 7.59 1tuyB1 GLY 173 HA2 -0.22 0.28 0.34 -0.51 4.01 3.89 1tuyB1 GLY 173 HA3 0.09 0.03 0.38 -0.51 4.01 4.00 1tuyB1 VAL 174 H 0.05 0.22 -0.13 -0.55 8.24 7.83 1tuyB1 VAL 174 HA -0.13 0.08 0.46 -0.75 4.13 3.79 1tuyB1 VAL 174 HB -0.02 -0.11 -0.11 -0.04 2.12 1.83 1tuyB1 VAL 174 HG13 -0.54 -0.01 -0.12 -0.04 0.97 0.26 1tuyB1 VAL 174 HG23 -0.15 0.05 -0.10 -0.04 0.95 0.72 1tuyB1 ARG 175 H 0.28 0.35 0.32 -0.55 8.46 8.87 1tuyB1 ARG 175 HA 0.19 0.09 0.59 -0.75 4.34 4.45 1tuyB1 ARG 175 HB2 0.01 0.12 0.08 -0.04 1.90 2.06 1tuyB1 ARG 175 HB3 0.26 -0.03 -0.16 -0.04 1.80 1.83 1tuyB1 ARG 175 HG2 0.07 0.07 -0.19 -0.04 1.67 1.57 1tuyB1 ARG 175 HG3 -0.94 -0.05 -0.30 -0.04 1.67 0.33 1tuyB1 ARG 175 HD2 -0.17 -0.04 -0.10 -0.04 3.22 2.87 1tuyB1 ARG 175 HD3 0.00 -0.08 -0.09 -0.04 3.22 3.01 1tuyB1 LYS 176 H -0.17 0.83 0.31 -0.55 8.42 8.84 1tuyB1 LYS 176 HA 0.07 -0.24 0.51 -0.75 4.32 3.90 1tuyB1 LYS 176 HB2 -0.30 -0.03 0.08 -0.04 1.87 1.57 1tuyB1 LYS 176 HB3 -0.17 0.04 0.23 -0.04 1.79 1.84 1tuyB1 LYS 176 HG2 -0.10 -0.01 -0.33 -0.04 1.46 0.98 1tuyB1 LYS 176 HG3 -0.00 -0.11 0.24 -0.04 1.46 1.55 1tuyB1 LYS 176 HD2 -0.13 0.12 -0.03 -0.04 1.69 1.60 1tuyB1 LYS 176 HD3 -0.10 -0.06 -0.00 -0.04 1.68 1.47 1tuyB1 LYS 176 HE2 0.04 0.14 -0.21 -0.04 2.99 2.92 1tuyB1 LYS 176 HE3 -0.04 -0.14 -0.05 -0.04 2.99 2.71 1tuyB1 TYR 177 H 0.00 0.14 -0.20 -0.55 8.29 7.69 1tuyB1 TYR 177 HA -0.09 0.23 0.89 -0.75 4.56 4.83 1tuyB1 TYR 177 HB2 -0.22 0.15 0.09 -0.04 3.06 3.04 1tuyB1 TYR 177 HB3 -0.27 -0.05 -0.05 -0.04 2.98 2.57 1tuyB1 TYR 177 HD2 -0.08 0.11 0.07 -0.04 7.15 7.21 1tuyB1 TYR 177 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1tuyB1 GLY 178 H -0.18 0.17 -0.08 -0.55 8.43 7.80 1tuyB1 GLY 178 HA2 -0.18 -0.08 0.14 -0.51 4.01 3.39 1tuyB1 GLY 178 HA3 -0.33 0.15 0.36 -0.51 4.01 3.68 1tuyB1 PHE 179 H 0.18 0.15 0.09 -0.55 8.34 8.21 1tuyB1 PHE 179 HA 0.12 0.32 0.62 -0.75 4.62 4.92 1tuyB1 PHE 179 HB2 -0.18 0.01 -0.08 -0.04 3.15 2.86 1tuyB1 PHE 179 HB3 -0.26 -0.20 0.12 -0.04 3.06 2.68 1tuyB1 PHE 179 HD2 -0.01 -0.10 -0.20 -0.04 7.28 6.92 1tuyB1 PHE 179 HE2 0.07 -0.05 -0.40 -0.04 7.38 6.96 1tuyB1 PHE 179 HZ 0.08 0.17 -0.05 -0.04 7.32 7.47 1tuyB1 HIS 180 H -0.01 0.14 0.15 -0.55 8.41 8.15 1tuyB1 HIS 180 HA -0.07 -0.05 0.35 -0.75 4.63 4.12 1tuyB1 HIS 180 HB2 0.17 0.28 -0.12 -0.04 3.26 3.55 1tuyB1 HIS 180 HB3 -0.47 -0.11 0.18 -0.04 3.20 2.76 1tuyB1 HIS 180 HD2 -0.44 -0.06 0.04 -0.04 6.97 6.46 1tuyB1 HIS 180 HE1 0.03 0.05 -0.46 -0.04 7.75 7.33 1tuyB1 GLY 181 H 0.17 0.44 -0.40 -0.55 8.43 8.09 1tuyB1 GLY 181 HA2 0.08 0.14 0.22 -0.51 4.01 3.94 1tuyB1 GLY 181 HA3 0.03 0.12 0.14 -0.51 4.01 3.78 1tuyB1 THR 182 H 0.01 0.06 -0.20 -0.55 8.28 7.60 1tuyB1 THR 182 HA -0.10 0.19 0.35 -0.75 4.39 4.07 1tuyB1 THR 182 HB -0.04 -0.02 -0.17 -0.04 4.32 4.05 1tuyB1 THR 182 HG23 -0.05 0.03 -0.15 -0.04 1.22 1.01 1tuyB1 SER 183 H 0.01 0.08 -0.30 -0.55 8.46 7.70 1tuyB1 SER 183 HA 0.03 0.03 0.41 -0.75 4.49 4.21 1tuyB1 SER 183 HB2 0.10 -0.08 0.04 -0.04 3.95 3.97 1tuyB1 SER 183 HB3 0.00 0.16 0.10 -0.04 3.93 4.16 1tuyB1 HIS 184 H 0.01 0.63 -0.11 -0.55 8.41 8.39 1tuyB1 HIS 184 HA 0.07 0.01 0.32 -0.75 4.63 4.27 1tuyB1 HIS 184 HB2 0.07 0.08 0.01 -0.04 3.26 3.39 1tuyB1 HIS 184 HB3 0.22 0.03 -0.13 -0.04 3.20 3.28 1tuyB1 HIS 184 HD2 0.34 0.15 -0.22 -0.04 6.97 7.19 1tuyB1 HIS 184 HE1 0.13 0.27 0.00 -0.04 7.75 8.10 1tuyB1 LYS 185 H -0.40 0.45 -0.27 -0.55 8.42 7.64 1tuyB1 LYS 185 HA -0.56 0.12 0.43 -0.75 4.32 3.56 1tuyB1 LYS 185 HB2 -1.88 0.03 0.06 -0.04 1.87 0.03 1tuyB1 LYS 185 HB3 -0.45 -0.02 0.10 -0.04 1.79 1.38 1tuyB1 LYS 185 HG2 -0.12 -0.03 -0.25 -0.04 1.46 1.02 1tuyB1 LYS 185 HG3 -0.16 0.05 0.03 -0.04 1.46 1.34 1tuyB1 LYS 185 HD2 0.07 0.05 -0.02 -0.04 1.69 1.75 1tuyB1 LYS 185 HD3 -0.10 -0.08 -0.06 -0.04 1.68 1.40 1tuyB1 LYS 185 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.86 1tuyB1 LYS 185 HE3 0.06 0.06 -0.03 -0.04 2.99 3.05 1tuyB1 TYR 186 H 0.03 0.33 -0.34 -0.55 8.29 7.76 1tuyB1 TYR 186 HA -0.06 0.09 0.37 -0.75 4.56 4.21 1tuyB1 TYR 186 HB2 -0.06 0.07 0.11 -0.04 3.06 3.14 1tuyB1 TYR 186 HB3 -0.05 0.01 0.15 -0.04 2.98 3.05 1tuyB1 TYR 186 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 1tuyB1 TYR 186 HE2 -0.02 0.17 -0.02 -0.04 6.85 6.95 1tuyB1 VAL 187 H 0.08 0.44 -0.12 -0.55 8.24 8.09 1tuyB1 VAL 187 HA -0.13 0.06 0.33 -0.75 4.13 3.64 1tuyB1 VAL 187 HB 0.05 -0.02 -0.08 -0.04 2.12 2.03 1tuyB1 VAL 187 HG13 0.11 0.01 -0.11 -0.04 0.97 0.94 1tuyB1 VAL 187 HG23 0.08 0.08 -0.05 -0.04 0.95 1.02 1tuyB1 ALA 188 H 0.01 0.31 -0.53 -0.55 8.40 7.64 1tuyB1 ALA 188 HA 0.07 0.00 0.26 -0.75 4.34 3.92 1tuyB1 ALA 188 HB3 0.09 0.08 0.01 -0.04 1.41 1.55 1tuyB1 GLU 189 H -0.06 0.47 -0.21 -0.55 8.60 8.26 1tuyB1 GLU 189 HA -0.02 0.02 0.34 -0.75 4.29 3.88 1tuyB1 GLU 189 HB2 -0.14 0.12 0.11 -0.04 2.09 2.14 1tuyB1 GLU 189 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.86 1tuyB1 GLU 189 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 1tuyB1 GLU 189 HG3 -0.03 0.31 0.13 -0.04 2.34 2.71 1tuyB1 ARG 190 H -0.18 0.32 -0.40 -0.55 8.46 7.64 1tuyB1 ARG 190 HA -0.16 0.04 0.39 -0.75 4.34 3.85 1tuyB1 ARG 190 HB2 -0.15 0.13 0.14 -0.04 1.90 1.98 1tuyB1 ARG 190 HB3 -0.17 -0.05 -0.04 -0.04 1.80 1.50 1tuyB1 ARG 190 HG2 -0.62 0.39 0.03 -0.04 1.67 1.43 1tuyB1 ARG 190 HG3 -0.44 -0.08 -0.09 -0.04 1.67 1.03 1tuyB1 ARG 190 HD2 -0.28 0.00 -0.07 -0.04 3.22 2.83 1tuyB1 ARG 190 HD3 -0.49 -0.04 -0.05 -0.04 3.22 2.60 1tuyB1 ALA 191 H -0.02 0.75 -0.07 -0.55 8.40 8.52 1tuyB1 ALA 191 HA -0.07 -0.03 0.28 -0.75 4.34 3.76 1tuyB1 ALA 191 HB3 0.23 0.02 -0.04 -0.04 1.41 1.58 1tuyB1 ALA 192 H 0.02 0.52 -0.28 -0.55 8.40 8.12 1tuyB1 ALA 192 HA 0.06 0.02 0.23 -0.75 4.34 3.90 1tuyB1 ALA 192 HB3 0.02 0.05 -0.03 -0.04 1.41 1.42 1tuyB1 LEU 193 H -0.05 0.35 -0.44 -0.55 8.37 7.68 1tuyB1 LEU 193 HA -0.03 0.04 0.48 -0.75 4.35 4.08 1tuyB1 LEU 193 HB2 -0.09 0.20 0.25 -0.04 1.64 1.96 1tuyB1 LEU 193 HB3 -0.08 -0.04 -0.00 -0.04 1.64 1.47 1tuyB1 LEU 193 HG -0.06 -0.05 0.01 -0.04 1.64 1.49 1tuyB1 LEU 193 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 1tuyB1 LEU 193 HD23 -0.04 0.07 -0.02 -0.04 0.89 0.86 1tuyB1 MET 194 H -0.18 0.48 -0.02 -0.55 8.47 8.21 1tuyB1 MET 194 HA -0.16 0.01 0.34 -0.75 4.52 3.96 1tuyB1 MET 194 HB2 -0.90 0.09 0.01 -0.04 2.15 1.31 1tuyB1 MET 194 HB3 -0.66 -0.06 0.04 -0.04 2.03 1.31 1tuyB1 MET 194 HG2 -0.27 -0.03 -0.03 -0.04 2.63 2.26 1tuyB1 MET 194 HG3 -0.28 0.18 0.03 -0.04 2.56 2.45 1tuyB1 MET 194 HE3 -0.24 -0.01 -0.23 -0.04 2.10 1.58 1tuyB1 LEU 195 H -0.01 0.25 -0.78 -0.55 8.37 7.28 1tuyB1 LEU 195 HA 0.14 0.07 0.61 -0.75 4.35 4.43 1tuyB1 LEU 195 HB2 0.08 0.09 0.01 -0.04 1.64 1.78 1tuyB1 LEU 195 HB3 0.09 -0.02 0.00 -0.04 1.64 1.67 1tuyB1 LEU 195 HG 0.39 0.07 -0.19 -0.04 1.64 1.87 1tuyB1 LEU 195 HD13 0.12 -0.04 -0.21 -0.04 0.93 0.76 1tuyB1 LEU 195 HD23 0.19 0.01 -0.08 -0.04 0.89 0.97 1tuyB1 GLY 196 H -0.01 0.61 -0.32 -0.55 8.43 8.16 1tuyB1 GLY 196 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 1tuyB1 GLY 196 HA3 0.01 -0.03 0.39 -0.51 4.01 3.87 1tuyB1 LYS 197 H 0.02 0.48 -0.10 -0.55 8.42 8.26 1tuyB1 LYS 197 HA 0.01 0.12 0.70 -0.75 4.32 4.40 1tuyB1 LYS 197 HB2 0.03 -0.03 -0.19 -0.04 1.87 1.64 1tuyB1 LYS 197 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 1tuyB1 LYS 197 HG2 0.02 0.08 -0.16 -0.04 1.46 1.36 1tuyB1 LYS 197 HG3 0.03 0.26 -0.52 -0.04 1.46 1.20 1tuyB1 LYS 197 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 1tuyB1 LYS 197 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1tuyB1 LYS 197 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1tuyB1 LYS 197 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1tuyB1 PRO 198 HA 0.01 0.05 0.42 -0.51 4.44 4.41 1tuyB1 PRO 198 HB2 0.01 -0.09 0.03 -0.04 2.28 2.19 1tuyB1 PRO 198 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1tuyB1 PRO 198 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1tuyB1 PRO 198 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1tuyB1 PRO 198 HD2 0.02 0.11 0.16 -0.04 3.68 3.92 1tuyB1 PRO 198 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1tuyB1 ALA 199 H 0.02 0.15 0.13 -0.55 8.40 8.14 1tuyB1 ALA 199 HA 0.03 0.09 0.28 -0.75 4.34 4.00 1tuyB1 ALA 199 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1tuyB1 GLU 200 H 0.02 -0.01 -0.43 -0.55 8.60 7.63 1tuyB1 GLU 200 HA 0.02 0.16 0.23 -0.75 4.29 3.95 1tuyB1 GLU 200 HB2 0.02 -0.03 -0.03 -0.04 2.09 2.01 1tuyB1 GLU 200 HB3 0.02 0.04 0.02 -0.04 1.99 2.02 1tuyB1 GLU 200 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 1tuyB1 GLU 200 HG3 0.02 0.10 -0.00 -0.04 2.34 2.42 1tuyB1 GLU 201 H 0.02 0.42 -0.42 -0.55 8.60 8.07 1tuyB1 GLU 201 HA 0.02 0.19 0.88 -0.75 4.29 4.62 1tuyB1 GLU 201 HB2 0.02 0.02 0.21 -0.04 2.09 2.30 1tuyB1 GLU 201 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1tuyB1 GLU 201 HG2 0.01 -0.13 -0.08 -0.04 2.34 2.10 1tuyB1 GLU 201 HG3 0.02 0.14 0.04 -0.04 2.34 2.49 1tuyB1 THR 202 H 0.03 0.36 -0.26 -0.55 8.28 7.86 1tuyB1 THR 202 HA 0.03 0.19 0.95 -0.75 4.39 4.81 1tuyB1 THR 202 HB 0.05 -0.08 -0.16 -0.04 4.32 4.08 1tuyB1 THR 202 HG23 0.05 0.02 -0.24 -0.04 1.22 1.00 1tuyB1 LYS 203 H 0.03 0.19 0.14 -0.55 8.42 8.23 1tuyB1 LYS 203 HA 0.03 0.27 1.09 -0.75 4.32 4.95 1tuyB1 LYS 203 HB2 0.02 -0.12 0.28 -0.04 1.87 2.01 1tuyB1 LYS 203 HB3 0.02 0.10 0.13 -0.04 1.79 1.99 1tuyB1 LYS 203 HG2 0.01 -0.07 0.01 -0.04 1.46 1.37 1tuyB1 LYS 203 HG3 0.02 -0.11 -0.18 -0.04 1.46 1.15 1tuyB1 LYS 203 HD2 0.01 0.37 0.10 -0.04 1.69 2.13 1tuyB1 LYS 203 HD3 0.01 -0.10 0.01 -0.04 1.68 1.56 1tuyB1 LYS 203 HE2 0.01 -0.16 -0.03 -0.04 2.99 2.77 1tuyB1 LYS 203 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1tuyB1 ILE 204 H 0.05 0.68 0.29 -0.55 8.25 8.72 1tuyB1 ILE 204 HA 0.03 0.26 1.16 -0.75 4.18 4.87 1tuyB1 ILE 204 HB 0.08 -0.05 -0.00 -0.04 1.89 1.88 1tuyB1 ILE 204 HG12 0.07 0.04 -0.28 -0.04 1.49 1.28 1tuyB1 ILE 204 HG13 0.06 -0.04 -0.38 -0.04 1.21 0.82 1tuyB1 ILE 204 HG23 0.07 -0.00 -0.27 -0.04 0.93 0.68 1tuyB1 ILE 204 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.78 1tuyB1 ILE 205 H 0.01 0.61 0.35 -0.55 8.25 8.67 1tuyB1 ILE 205 HA 0.09 0.21 1.06 -0.75 4.18 4.78 1tuyB1 ILE 205 HB -0.01 -0.02 0.25 -0.04 1.89 2.07 1tuyB1 ILE 205 HG12 0.15 -0.01 -0.11 -0.04 1.49 1.48 1tuyB1 ILE 205 HG13 0.05 -0.01 -0.19 -0.04 1.21 1.03 1tuyB1 ILE 205 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.77 1tuyB1 ILE 205 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 1tuyB1 THR 206 H 0.11 0.57 0.29 -0.55 8.28 8.70 1tuyB1 THR 206 HA 0.05 0.12 0.92 -0.75 4.39 4.73 1tuyB1 THR 206 HB 0.33 -0.07 -0.03 -0.04 4.32 4.51 1tuyB1 THR 206 HG23 0.13 0.05 -0.19 -0.04 1.22 1.17 1tuyB1 CYS 207 H -0.05 0.55 0.27 -0.55 8.50 8.72 1tuyB1 CYS 207 HA 0.09 0.18 1.14 -0.75 4.58 5.23 1tuyB1 CYS 207 HB2 -0.39 0.04 0.40 -0.04 2.97 2.98 1tuyB1 CYS 207 HB3 -0.09 -0.09 0.00 -0.04 2.97 2.76 1tuyB1 HIS 208 H 0.24 0.77 0.27 -0.55 8.41 9.14 1tuyB1 HIS 208 HA -0.12 0.06 0.64 -0.75 4.63 4.46 1tuyB1 HIS 208 HB2 -0.60 0.03 0.00 -0.04 3.26 2.66 1tuyB1 HIS 208 HB3 -0.30 0.00 0.27 -0.04 3.20 3.13 1tuyB1 HIS 208 HD2 -0.47 0.06 -0.14 -0.04 6.97 6.38 1tuyB1 HIS 208 HE1 -0.10 -0.04 0.01 -0.04 7.75 7.58 1tuyB1 LEU 209 H -0.15 0.66 0.22 -0.55 8.37 8.55 1tuyB1 LEU 209 HA 0.09 0.15 1.03 -0.75 4.35 4.87 1tuyB1 LEU 209 HB2 0.04 -0.18 0.24 -0.04 1.64 1.69 1tuyB1 LEU 209 HB3 0.13 0.04 0.02 -0.04 1.64 1.79 1tuyB1 LEU 209 HG 0.15 0.05 -0.24 -0.04 1.64 1.56 1tuyB1 LEU 209 HD13 0.36 0.03 -0.10 -0.04 0.93 1.17 1tuyB1 LEU 209 HD23 0.15 0.04 -0.22 -0.04 0.89 0.82 1tuyB1 GLY 210 H 0.05 0.32 -0.16 -0.55 8.43 8.10 1tuyB1 GLY 210 HA2 -0.13 0.05 0.86 -0.51 4.01 4.28 1tuyB1 GLY 210 HA3 -0.01 -0.02 0.41 -0.51 4.01 3.88 1tuyB1 ASN 211 H 0.05 0.16 0.20 -0.55 8.53 8.40 1tuyB1 ASN 211 HA 0.11 0.12 0.61 -0.75 4.76 4.84 1tuyB1 ASN 211 HB2 0.06 -0.01 0.16 -0.04 2.88 3.06 1tuyB1 ASN 211 HB3 0.08 0.03 0.12 -0.04 2.79 2.98 1tuyB1 ASN 211 HD21 0.06 0.07 0.01 -0.04 7.03 7.13 1tuyB1 ASN 211 HD22 0.06 0.01 -0.01 -0.04 7.74 7.77 1tuyB1 GLY 212 H 0.14 0.08 -0.07 -0.55 8.43 8.03 1tuyB1 GLY 212 HA2 0.17 0.17 0.78 -0.51 4.01 4.63 1tuyB1 GLY 212 HA3 0.19 0.06 0.29 -0.51 4.01 4.03 1tuyB1 SER 213 H 0.21 0.25 0.06 -0.55 8.46 8.44 1tuyB1 SER 213 HA 0.15 0.25 1.08 -0.75 4.49 5.22 1tuyB1 SER 213 HB2 0.21 0.08 0.00 -0.04 3.95 4.20 1tuyB1 SER 213 HB3 0.16 0.11 0.16 -0.04 3.93 4.31 1tuyB1 SER 214 H 0.14 0.61 0.34 -0.55 8.46 9.01 1tuyB1 SER 214 HA 0.08 0.09 0.70 -0.75 4.49 4.60 1tuyB1 SER 214 HB2 0.51 0.06 -0.23 -0.04 3.95 4.24 1tuyB1 SER 214 HB3 0.64 -0.07 -0.02 -0.04 3.93 4.43 1tuyB1 ILE 215 H -0.15 0.11 0.26 -0.55 8.25 7.92 1tuyB1 ILE 215 HA 0.09 0.33 1.16 -0.75 4.18 5.00 1tuyB1 ILE 215 HB -0.42 -0.03 0.01 -0.04 1.89 1.40 1tuyB1 ILE 215 HG12 -0.52 -0.13 -0.02 -0.04 1.49 0.77 1tuyB1 ILE 215 HG13 -0.42 0.09 -0.04 -0.04 1.21 0.81 1tuyB1 ILE 215 HG23 -0.05 0.04 -0.12 -0.04 0.93 0.75 1tuyB1 ILE 215 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.58 1tuyB1 THR 216 H 0.06 0.66 0.36 -0.55 8.28 8.81 1tuyB1 THR 216 HA 0.01 0.19 0.97 -0.75 4.39 4.81 1tuyB1 THR 216 HB -0.29 -0.07 0.04 -0.04 4.32 3.95 1tuyB1 THR 216 HG23 0.12 0.05 -0.18 -0.04 1.22 1.16 1tuyB1 ALA 217 H -0.27 0.63 0.27 -0.55 8.40 8.49 1tuyB1 ALA 217 HA 0.01 0.15 0.80 -0.75 4.34 4.54 1tuyB1 ALA 217 HB3 -0.45 -0.00 0.05 -0.04 1.41 0.97 1tuyB1 VAL 218 H 0.04 0.92 0.37 -0.55 8.24 9.01 1tuyB1 VAL 218 HA 0.01 0.26 0.95 -0.75 4.13 4.60 1tuyB1 VAL 218 HB 0.10 -0.01 0.16 -0.04 2.12 2.33 1tuyB1 VAL 218 HG13 0.15 -0.03 -0.33 -0.04 0.97 0.73 1tuyB1 VAL 218 HG23 0.23 -0.02 -0.27 -0.04 0.95 0.85 1tuyB1 GLU 219 H -0.03 0.53 0.24 -0.55 8.60 8.79 1tuyB1 GLU 219 HA 0.01 0.16 1.00 -0.75 4.29 4.71 1tuyB1 GLU 219 HB2 -0.02 0.01 0.00 -0.04 2.09 2.04 1tuyB1 GLU 219 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 1tuyB1 GLU 219 HG2 -0.00 -0.01 -0.24 -0.04 2.34 2.05 1tuyB1 GLU 219 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 1tuyB1 GLY 220 H 0.02 0.44 0.27 -0.55 8.43 8.61 1tuyB1 GLY 220 HA2 0.02 0.16 0.41 -0.51 4.01 4.09 1tuyB1 GLY 220 HA3 0.01 0.02 0.45 -0.51 4.01 3.98 1tuyB1 GLY 221 H 0.05 0.16 -0.40 -0.55 8.43 7.69 1tuyB1 GLY 221 HA2 0.10 -0.08 0.11 -0.51 4.01 3.63 1tuyB1 GLY 221 HA3 0.07 -0.00 0.26 -0.51 4.01 3.82 1tuyB1 LYS 222 H 0.01 0.50 -0.40 -0.55 8.42 7.97 1tuyB1 LYS 222 HA -0.11 0.09 0.83 -0.75 4.32 4.38 1tuyB1 LYS 222 HB2 -0.11 -0.00 0.03 -0.04 1.87 1.74 1tuyB1 LYS 222 HB3 -0.03 0.02 -0.13 -0.04 1.79 1.61 1tuyB1 LYS 222 HG2 -0.03 0.42 0.05 -0.04 1.46 1.86 1tuyB1 LYS 222 HG3 -0.08 -0.09 -0.27 -0.04 1.46 0.98 1tuyB1 LYS 222 HD2 -0.05 0.06 -0.06 -0.04 1.69 1.60 1tuyB1 LYS 222 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1tuyB1 LYS 222 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1tuyB1 LYS 222 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1tuyB1 SER 223 H -0.72 0.20 0.11 -0.55 8.46 7.50 1tuyB1 SER 223 HA -0.20 0.09 0.55 -0.75 4.49 4.18 1tuyB1 SER 223 HB2 -0.90 -0.10 -0.08 -0.04 3.95 2.83 1tuyB1 SER 223 HB3 -0.55 0.20 0.11 -0.04 3.93 3.65 1tuyB1 VAL 224 H -0.14 0.44 0.45 -0.55 8.24 8.44 1tuyB1 VAL 224 HA -0.13 0.19 0.74 -0.75 4.13 4.17 1tuyB1 VAL 224 HB -0.11 0.03 0.12 -0.04 2.12 2.11 1tuyB1 VAL 224 HG13 -0.09 -0.01 -0.04 -0.04 0.97 0.79 1tuyB1 VAL 224 HG23 -0.07 0.04 -0.09 -0.04 0.95 0.79 1tuyB1 GLU 225 H -0.20 0.14 0.31 -0.55 8.60 8.30 1tuyB1 GLU 225 HA -0.21 0.18 0.59 -0.75 4.29 4.09 1tuyB1 GLU 225 HB2 -0.28 0.18 -0.18 -0.04 2.09 1.77 1tuyB1 GLU 225 HB3 -0.65 -0.12 -0.01 -0.04 1.99 1.17 1tuyB1 GLU 225 HG2 -0.34 0.00 -0.07 -0.04 2.34 1.90 1tuyB1 GLU 225 HG3 -0.54 -0.07 -0.21 -0.04 2.34 1.47 1tuyB1 THR 226 H -0.15 0.39 0.16 -0.55 8.28 8.13 1tuyB1 THR 226 HA -0.09 0.17 0.94 -0.75 4.39 4.66 1tuyB1 THR 226 HB -0.56 0.02 -0.38 -0.04 4.32 3.36 1tuyB1 THR 226 HG23 -0.40 0.03 -0.15 -0.04 1.22 0.66 1tuyB1 SER 227 H -0.01 0.68 0.39 -0.55 8.46 8.97 1tuyB1 SER 227 HA 0.10 0.13 0.44 -0.75 4.49 4.41 1tuyB1 SER 227 HB2 -0.54 -0.04 0.16 -0.04 3.95 3.49 1tuyB1 SER 227 HB3 -0.79 0.05 0.19 -0.04 3.93 3.34 1tuyB1 MET 228 H 0.02 -0.08 -0.06 -0.55 8.47 7.80 1tuyB1 MET 228 HA 0.15 0.53 0.68 -0.75 4.52 5.12 1tuyB1 MET 228 HB2 0.21 -0.20 0.03 -0.04 2.15 2.14 1tuyB1 MET 228 HB3 0.37 -0.00 0.00 -0.04 2.03 2.36 1tuyB1 MET 228 HG2 0.17 0.37 0.04 -0.04 2.63 3.18 1tuyB1 MET 228 HG3 0.16 -0.16 0.06 -0.04 2.56 2.58 1tuyB1 MET 228 HE3 0.19 0.04 -0.10 -0.04 2.10 2.19 1tuyB1 GLY 229 H 0.25 0.28 0.11 -0.55 8.43 8.52 1tuyB1 GLY 229 HA2 0.09 0.23 0.92 -0.51 4.01 4.74 1tuyB1 GLY 229 HA3 0.27 0.03 0.39 -0.51 4.01 4.19 1tuyB1 PHE 230 H 0.48 0.16 0.16 -0.55 8.34 8.58 1tuyB1 PHE 230 HA 0.20 0.30 0.56 -0.75 4.62 4.92 1tuyB1 PHE 230 HB2 0.09 0.01 0.15 -0.04 3.15 3.36 1tuyB1 PHE 230 HB3 0.09 -0.12 0.12 -0.04 3.06 3.11 1tuyB1 PHE 230 HD2 0.07 0.10 0.11 -0.04 7.28 7.52 1tuyB1 PHE 230 HE2 0.12 0.13 -0.01 -0.04 7.38 7.58 1tuyB1 PHE 230 HZ 0.09 0.06 -0.03 -0.04 7.32 7.39 1tuyB1 THR 231 H 0.33 0.01 -0.06 -0.55 8.28 8.01 1tuyB1 THR 231 HA 0.24 0.32 0.80 -0.75 4.39 5.00 1tuyB1 THR 231 HB -0.03 0.11 0.11 -0.04 4.32 4.47 1tuyB1 THR 231 HG23 0.09 0.03 -0.16 -0.04 1.22 1.14 1tuyB1 PRO 232 HA 0.14 0.08 0.38 -0.51 4.44 4.53 1tuyB1 PRO 232 HB2 -0.10 0.04 -0.02 -0.04 2.28 2.16 1tuyB1 PRO 232 HB3 -0.21 -0.02 0.08 -0.04 2.02 1.83 1tuyB1 PRO 232 HG2 -0.43 0.03 0.04 -0.04 2.03 1.63 1tuyB1 PRO 232 HG3 -1.53 0.03 -0.01 -0.04 2.03 0.47 1tuyB1 PRO 232 HD2 -0.17 0.15 0.16 -0.04 3.68 3.79 1tuyB1 PRO 232 HD3 -0.25 0.22 0.15 -0.04 3.65 3.73 1tuyB1 LEU 233 H 0.09 -0.01 -0.65 -0.55 8.37 7.25 1tuyB1 LEU 233 HA 0.08 0.09 0.42 -0.75 4.35 4.18 1tuyB1 LEU 233 HB2 0.06 0.00 0.02 -0.04 1.64 1.68 1tuyB1 LEU 233 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 1tuyB1 LEU 233 HG 0.08 0.06 -0.13 -0.04 1.64 1.61 1tuyB1 LEU 233 HD13 0.07 -0.00 0.03 -0.04 0.93 0.99 1tuyB1 LEU 233 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 1tuyB1 GLU 234 H 0.16 0.11 -0.13 -0.55 8.60 8.20 1tuyB1 GLU 234 HA 0.13 0.04 0.34 -0.75 4.29 4.06 1tuyB1 GLU 234 HB2 0.18 -0.05 0.08 -0.04 2.09 2.26 1tuyB1 GLU 234 HB3 0.20 -0.23 0.20 -0.04 1.99 2.12 1tuyB1 GLU 234 HG2 0.17 0.39 -0.16 -0.04 2.34 2.70 1tuyB1 GLU 234 HG3 0.18 -0.05 0.04 -0.04 2.34 2.47 1tuyB1 GLY 235 H 0.16 0.04 0.20 -0.55 8.43 8.28 1tuyB1 GLY 235 HA2 0.19 0.08 0.35 -0.51 4.01 4.12 1tuyB1 GLY 235 HA3 0.05 0.13 0.94 -0.51 4.01 4.61 1tuyB1 LEU 236 H -0.03 0.09 0.06 -0.55 8.37 7.95 1tuyB1 LEU 236 HA 0.15 0.10 0.43 -0.75 4.35 4.28 1tuyB1 LEU 236 HB2 0.04 -0.04 -0.11 -0.04 1.64 1.49 1tuyB1 LEU 236 HB3 -0.06 0.11 0.04 -0.04 1.64 1.69 1tuyB1 LEU 236 HG -0.42 -0.07 -0.03 -0.04 1.64 1.08 1tuyB1 LEU 236 HD13 -0.10 -0.00 -0.27 -0.04 0.93 0.51 1tuyB1 LEU 236 HD23 -0.06 0.03 -0.18 -0.04 0.89 0.64 1tuyB1 ALA 237 H 0.11 0.10 0.14 -0.55 8.40 8.22 1tuyB1 ALA 237 HA 0.16 0.23 0.39 -0.75 4.34 4.36 1tuyB1 ALA 237 HB3 0.19 -0.01 0.05 -0.04 1.41 1.60 1tuyB1 MET 238 H 0.20 0.47 0.19 -0.55 8.47 8.78 1tuyB1 MET 238 HA 0.49 0.19 0.73 -0.75 4.52 5.18 1tuyB1 MET 238 HB2 0.22 0.07 0.24 -0.04 2.15 2.65 1tuyB1 MET 238 HB3 0.29 -0.06 -0.06 -0.04 2.03 2.16 1tuyB1 MET 238 HG2 0.18 0.23 -0.14 -0.04 2.63 2.86 1tuyB1 MET 238 HG3 0.16 -0.18 0.12 -0.04 2.56 2.62 1tuyB1 MET 238 HE3 0.12 0.12 -0.04 -0.04 2.10 2.26 1tuyB1 GLY 239 H 0.24 0.41 0.26 -0.55 8.43 8.80 1tuyB1 GLY 239 HA2 0.18 0.09 0.53 -0.51 4.01 4.29 1tuyB1 GLY 239 HA3 0.16 0.03 0.52 -0.51 4.01 4.22 1tuyB1 THR 240 H 0.11 0.02 -0.02 -0.55 8.28 7.84 1tuyB1 THR 240 HA 0.05 0.43 0.54 -0.75 4.39 4.66 1tuyB1 THR 240 HB 0.04 0.19 -0.07 -0.04 4.32 4.45 1tuyB1 THR 240 HG23 0.04 -0.06 -0.17 -0.04 1.22 0.99 1tuyB1 ARG 241 H 0.12 -0.13 -0.07 -0.55 8.46 7.82 1tuyB1 ARG 241 HA 0.08 0.48 0.93 -0.75 4.34 5.07 1tuyB1 ARG 241 HB2 0.12 -0.09 0.13 -0.04 1.90 2.02 1tuyB1 ARG 241 HB3 0.10 0.07 0.10 -0.04 1.80 2.02 1tuyB1 ARG 241 HG2 0.08 0.15 0.05 -0.04 1.67 1.91 1tuyB1 ARG 241 HG3 0.10 -0.12 0.06 -0.04 1.67 1.67 1tuyB1 ARG 241 HD2 0.09 0.16 -0.05 -0.04 3.22 3.38 1tuyB1 ARG 241 HD3 0.07 -0.04 -0.06 -0.04 3.22 3.15 1tuyB1 CYS 242 H 0.08 0.47 0.32 -0.55 8.50 8.83 1tuyB1 CYS 242 HA 0.09 -0.05 0.57 -0.75 4.58 4.44 1tuyB1 CYS 242 HB2 0.07 -0.00 -0.02 -0.04 2.97 2.98 1tuyB1 CYS 242 HB3 0.06 -0.01 0.14 -0.04 2.97 3.12 1tuyB1 GLY 243 H 0.10 0.02 0.02 -0.55 8.43 8.02 1tuyB1 GLY 243 HA2 0.12 0.29 0.20 -0.51 4.01 4.10 1tuyB1 GLY 243 HA3 0.12 0.19 0.31 -0.51 4.01 4.12 1tuyB1 SER 244 H 0.14 0.49 0.23 -0.55 8.46 8.77 1tuyB1 SER 244 HA 0.09 0.03 0.63 -0.75 4.49 4.49 1tuyB1 SER 244 HB2 0.12 0.06 0.29 -0.04 3.95 4.38 1tuyB1 SER 244 HB3 0.09 0.05 0.12 -0.04 3.93 4.15 1tuyB1 ILE 245 H 0.06 0.21 0.15 -0.55 8.25 8.12 1tuyB1 ILE 245 HA 0.05 0.19 0.67 -0.75 4.18 4.33 1tuyB1 ILE 245 HB 0.03 -0.13 0.11 -0.04 1.89 1.86 1tuyB1 ILE 245 HG12 0.05 0.12 -0.04 -0.04 1.49 1.58 1tuyB1 ILE 245 HG13 0.04 -0.06 -0.47 -0.04 1.21 0.69 1tuyB1 ILE 245 HG23 0.06 0.04 -0.20 -0.04 0.93 0.78 1tuyB1 ILE 245 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.77 1tuyB1 ASP 246 H 0.02 0.13 0.10 -0.55 8.40 8.10 1tuyB1 ASP 246 HA 0.02 0.22 0.56 -0.75 4.63 4.67 1tuyB1 ASP 246 HB2 -0.01 0.10 0.11 -0.04 2.71 2.88 1tuyB1 ASP 246 HB3 -0.01 -0.03 0.20 -0.04 2.70 2.81 1tuyB1 PRO 247 HA 0.02 0.04 0.34 -0.51 4.44 4.33 1tuyB1 PRO 247 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1tuyB1 PRO 247 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1tuyB1 PRO 247 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1tuyB1 PRO 247 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 1tuyB1 PRO 247 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1tuyB1 PRO 247 HD3 0.02 0.34 0.36 -0.04 3.65 4.33 1tuyB1 ALA 248 H 0.01 0.11 -0.35 -0.55 8.40 7.62 1tuyB1 ALA 248 HA 0.03 0.07 0.36 -0.75 4.34 4.05 1tuyB1 ALA 248 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1tuyB1 ILE 249 H 0.01 0.69 -0.21 -0.55 8.25 8.20 1tuyB1 ILE 249 HA 0.04 0.02 0.44 -0.75 4.18 3.92 1tuyB1 ILE 249 HB 0.03 0.15 0.08 -0.04 1.89 2.11 1tuyB1 ILE 249 HG12 -0.12 0.00 0.04 -0.04 1.49 1.37 1tuyB1 ILE 249 HG13 -0.04 -0.05 0.08 -0.04 1.21 1.15 1tuyB1 ILE 249 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 1tuyB1 ILE 249 HD13 -0.02 -0.03 0.05 -0.04 0.88 0.84 1tuyB1 VAL 250 H 0.05 0.40 -0.26 -0.55 8.24 7.88 1tuyB1 VAL 250 HA 0.07 -0.02 0.26 -0.75 4.13 3.69 1tuyB1 VAL 250 HB 0.03 0.14 0.16 -0.04 2.12 2.42 1tuyB1 VAL 250 HG13 0.03 -0.03 -0.12 -0.04 0.97 0.80 1tuyB1 VAL 250 HG23 0.03 -0.01 0.03 -0.04 0.95 0.97 1tuyB1 PRO 251 HA 0.03 0.01 0.43 -0.51 4.44 4.40 1tuyB1 PRO 251 HB2 0.04 0.03 -0.02 -0.04 2.28 2.28 1tuyB1 PRO 251 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 1tuyB1 PRO 251 HG2 0.09 0.18 0.10 -0.04 2.03 2.35 1tuyB1 PRO 251 HG3 0.04 -0.01 0.05 -0.04 2.03 2.06 1tuyB1 PRO 251 HD2 0.06 0.14 -0.04 -0.04 3.68 3.79 1tuyB1 PRO 251 HD3 0.03 0.08 0.12 -0.04 3.65 3.84 1tuyB1 PHE 252 H 0.20 0.49 -0.33 -0.55 8.34 8.15 1tuyB1 PHE 252 HA 0.01 -0.01 0.39 -0.75 4.62 4.25 1tuyB1 PHE 252 HB2 0.01 0.03 0.10 -0.04 3.15 3.25 1tuyB1 PHE 252 HB3 0.01 0.14 0.24 -0.04 3.06 3.41 1tuyB1 PHE 252 HD2 0.01 0.01 -0.04 -0.04 7.28 7.21 1tuyB1 PHE 252 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 1tuyB1 PHE 252 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1tuyB1 LEU 253 H 0.22 0.67 -0.03 -0.55 8.37 8.69 1tuyB1 LEU 253 HA -0.10 0.02 0.42 -0.75 4.35 3.93 1tuyB1 LEU 253 HB2 0.12 0.23 0.17 -0.04 1.64 2.11 1tuyB1 LEU 253 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.53 1tuyB1 LEU 253 HG 0.07 -0.01 -0.03 -0.04 1.64 1.63 1tuyB1 LEU 253 HD13 0.27 -0.00 -0.01 -0.04 0.93 1.14 1tuyB1 LEU 253 HD23 0.10 0.00 -0.06 -0.04 0.89 0.89 1tuyB1 MET 254 H 0.01 0.48 -0.15 -0.55 8.47 8.26 1tuyB1 MET 254 HA -0.02 -0.08 0.25 -0.75 4.52 3.92 1tuyB1 MET 254 HB2 -0.00 0.13 0.13 -0.04 2.15 2.37 1tuyB1 MET 254 HB3 -0.01 0.01 -0.05 -0.04 2.03 1.94 1tuyB1 MET 254 HG2 0.00 -0.10 -0.14 -0.04 2.63 2.35 1tuyB1 MET 254 HG3 0.02 0.11 -0.01 -0.04 2.56 2.64 1tuyB1 MET 254 HE3 -0.00 -0.02 -0.31 -0.04 2.10 1.73 1tuyB1 GLU 255 H -0.10 0.44 -0.42 -0.55 8.60 7.97 1tuyB1 GLU 255 HA -0.06 0.08 0.68 -0.75 4.29 4.23 1tuyB1 GLU 255 HB2 -0.16 0.08 0.13 -0.04 2.09 2.11 1tuyB1 GLU 255 HB3 -0.07 -0.05 0.06 -0.04 1.99 1.89 1tuyB1 GLU 255 HG2 -0.03 -0.08 -0.02 -0.04 2.34 2.16 1tuyB1 GLU 255 HG3 -0.04 0.47 0.10 -0.04 2.34 2.83 1tuyB1 LYS 256 H -0.31 0.59 0.15 -0.55 8.42 8.30 1tuyB1 LYS 256 HA -0.17 0.04 0.45 -0.75 4.32 3.88 1tuyB1 LYS 256 HB2 -0.77 0.10 0.16 -0.04 1.87 1.32 1tuyB1 LYS 256 HB3 -0.34 -0.00 0.05 -0.04 1.79 1.45 1tuyB1 LYS 256 HG2 -0.25 -0.04 0.02 -0.04 1.46 1.15 1tuyB1 LYS 256 HG3 -0.14 0.00 0.10 -0.04 1.46 1.39 1tuyB1 LYS 256 HD2 -0.09 -0.03 0.04 -0.04 1.69 1.57 1tuyB1 LYS 256 HD3 -0.16 0.02 0.05 -0.04 1.68 1.55 1tuyB1 LYS 256 HE2 -0.53 0.05 0.03 -0.04 2.99 2.50 1tuyB1 LYS 256 HE3 -0.31 -0.02 0.01 -0.04 2.99 2.62 1tuyB1 GLU 257 H -0.10 0.44 -0.38 -0.55 8.60 8.02 1tuyB1 GLU 257 HA -0.04 0.17 0.81 -0.75 4.29 4.47 1tuyB1 GLU 257 HB2 -0.03 0.03 -0.13 -0.04 2.09 1.92 1tuyB1 GLU 257 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1tuyB1 GLU 257 HG2 -0.06 -0.05 -0.23 -0.04 2.34 1.96 1tuyB1 GLU 257 HG3 -0.01 -0.07 -0.08 -0.04 2.34 2.14 1tuyB1 GLY 258 H -0.06 0.27 -0.34 -0.55 8.43 7.76 1tuyB1 GLY 258 HA2 -0.03 0.07 0.43 -0.51 4.01 3.97 1tuyB1 GLY 258 HA3 -0.02 -0.04 0.37 -0.51 4.01 3.80 1tuyB1 LEU 259 H -0.02 0.53 0.12 -0.55 8.37 8.45 1tuyB1 LEU 259 HA -0.01 0.20 0.90 -0.75 4.35 4.69 1tuyB1 LEU 259 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1tuyB1 LEU 259 HB3 0.00 -0.19 0.07 -0.04 1.64 1.48 1tuyB1 LEU 259 HG -0.01 0.08 -0.46 -0.04 1.64 1.21 1tuyB1 LEU 259 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.62 1tuyB1 LEU 259 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1tuyB1 THR 260 H 0.00 0.03 0.20 -0.55 8.28 7.96 1tuyB1 THR 260 HA -0.00 0.35 0.93 -0.75 4.39 4.91 1tuyB1 THR 260 HB 0.00 -0.32 0.02 -0.04 4.32 3.98 1tuyB1 THR 260 HG23 0.00 0.02 0.10 -0.04 1.22 1.31 1tuyB1 THR 261 H 0.00 0.24 0.17 -0.55 8.28 8.15 1tuyB1 THR 261 HA 0.01 0.12 0.38 -0.75 4.39 4.14 1tuyB1 THR 261 HB 0.00 0.06 0.06 -0.04 4.32 4.40 1tuyB1 THR 261 HG23 -0.00 0.03 0.08 -0.04 1.22 1.28 1tuyB1 ARG 262 H 0.01 0.09 -0.12 -0.55 8.46 7.88 1tuyB1 ARG 262 HA 0.01 0.15 0.47 -0.75 4.34 4.22 1tuyB1 ARG 262 HB2 0.01 -0.00 0.04 -0.04 1.90 1.90 1tuyB1 ARG 262 HB3 0.01 0.06 0.04 -0.04 1.80 1.86 1tuyB1 ARG 262 HG2 0.01 0.08 0.01 -0.04 1.67 1.72 1tuyB1 ARG 262 HG3 0.01 0.06 -0.02 -0.04 1.67 1.67 1tuyB1 ARG 262 HD2 0.01 -0.20 0.06 -0.04 3.22 3.04 1tuyB1 ARG 262 HD3 0.01 0.01 0.06 -0.04 3.22 3.25 1tuyB1 GLU 263 H 0.01 0.02 -0.29 -0.55 8.60 7.79 1tuyB1 GLU 263 HA 0.01 0.11 0.45 -0.75 4.29 4.11 1tuyB1 GLU 263 HB2 0.01 -0.15 0.20 -0.04 2.09 2.11 1tuyB1 GLU 263 HB3 0.01 0.12 0.05 -0.04 1.99 2.12 1tuyB1 GLU 263 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 1tuyB1 GLU 263 HG3 0.01 -0.11 0.08 -0.04 2.34 2.28 1tuyB1 ILE 264 H 0.01 0.54 -0.10 -0.55 8.25 8.15 1tuyB1 ILE 264 HA 0.02 0.08 0.40 -0.75 4.18 3.93 1tuyB1 ILE 264 HB 0.02 0.02 0.03 -0.04 1.89 1.92 1tuyB1 ILE 264 HG12 0.03 0.03 -0.05 -0.04 1.49 1.46 1tuyB1 ILE 264 HG13 0.03 -0.04 -0.15 -0.04 1.21 1.01 1tuyB1 ILE 264 HG23 0.02 0.04 0.02 -0.04 0.93 0.96 1tuyB1 ILE 264 HD13 0.04 -0.01 0.01 -0.04 0.88 0.87 1tuyB1 ASP 265 H 0.02 0.36 -0.24 -0.55 8.40 7.99 1tuyB1 ASP 265 HA 0.03 0.02 0.39 -0.75 4.63 4.32 1tuyB1 ASP 265 HB2 0.02 0.08 0.14 -0.04 2.71 2.90 1tuyB1 ASP 265 HB3 0.02 0.08 0.15 -0.04 2.70 2.90 1tuyB1 THR 266 H 0.02 0.48 -0.22 -0.55 8.28 8.02 1tuyB1 THR 266 HA 0.03 0.01 0.40 -0.75 4.39 4.08 1tuyB1 THR 266 HB 0.02 0.13 0.16 -0.04 4.32 4.59 1tuyB1 THR 266 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.05 1tuyB1 LEU 267 H 0.03 0.50 -0.19 -0.55 8.37 8.17 1tuyB1 LEU 267 HA 0.03 -0.04 0.47 -0.75 4.35 4.05 1tuyB1 LEU 267 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1tuyB1 LEU 267 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 1tuyB1 LEU 267 HG 0.03 -0.01 -0.07 -0.04 1.64 1.55 1tuyB1 LEU 267 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1tuyB1 LEU 267 HD23 0.04 0.00 -0.29 -0.04 0.89 0.61 1tuyB1 MET 268 H 0.04 0.44 -0.24 -0.55 8.47 8.17 1tuyB1 MET 268 HA 0.05 0.08 0.56 -0.75 4.52 4.46 1tuyB1 MET 268 HB2 0.04 0.09 0.14 -0.04 2.15 2.38 1tuyB1 MET 268 HB3 0.05 -0.11 0.07 -0.04 2.03 2.00 1tuyB1 MET 268 HG2 0.05 -0.03 -0.01 -0.04 2.63 2.60 1tuyB1 MET 268 HG3 0.04 0.21 0.03 -0.04 2.56 2.80 1tuyB1 MET 268 HE3 0.04 0.02 -0.14 -0.04 2.10 1.97 1tuyB1 ASN 269 H 0.05 0.41 -0.09 -0.55 8.53 8.35 1tuyB1 ASN 269 HA 0.06 0.02 0.73 -0.75 4.76 4.82 1tuyB1 ASN 269 HB2 0.05 0.16 0.13 -0.04 2.88 3.19 1tuyB1 ASN 269 HB3 0.07 -0.06 -0.01 -0.04 2.79 2.75 1tuyB1 ASN 269 HD21 0.03 -0.07 0.00 -0.04 7.03 6.95 1tuyB1 ASN 269 HD22 0.03 0.26 0.07 -0.04 7.74 8.07 1tuyB1 LYS 270 H 0.04 0.57 0.08 -0.55 8.42 8.56 1tuyB1 LYS 270 HA 0.04 0.13 1.02 -0.75 4.32 4.76 1tuyB1 LYS 270 HB2 0.03 0.12 0.10 -0.04 1.87 2.07 1tuyB1 LYS 270 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 1tuyB1 LYS 270 HG2 0.05 -0.05 -0.10 -0.04 1.46 1.32 1tuyB1 LYS 270 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 1tuyB1 LYS 270 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1tuyB1 LYS 270 HD3 0.04 0.13 -0.13 -0.04 1.68 1.69 1tuyB1 LYS 270 HE2 0.08 -0.01 -0.08 -0.04 2.99 2.93 1tuyB1 LYS 270 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1tuyB1 LYS 271 H 0.03 0.20 0.17 -0.55 8.42 8.27 1tuyB1 LYS 271 HA 0.02 0.13 0.71 -0.75 4.32 4.43 1tuyB1 LYS 271 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 1tuyB1 LYS 271 HB3 0.02 -0.00 0.18 -0.04 1.79 1.95 1tuyB1 LYS 271 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 1tuyB1 LYS 271 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 1tuyB1 LYS 271 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1tuyB1 LYS 271 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1tuyB1 LYS 271 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1tuyB1 LYS 271 HE3 0.02 -0.06 -0.12 -0.04 2.99 2.79 1tuyB1 SER 272 H 0.04 0.26 -0.43 -0.55 8.46 7.78 1tuyB1 SER 272 HA 0.04 0.18 0.87 -0.75 4.49 4.82 1tuyB1 SER 272 HB2 0.06 0.25 0.01 -0.04 3.95 4.24 1tuyB1 SER 272 HB3 0.06 -0.27 0.04 -0.04 3.93 3.71 1tuyB1 GLY 273 H 0.07 0.11 -0.36 -0.55 8.43 7.70 1tuyB1 GLY 273 HA2 0.11 0.13 0.20 -0.51 4.01 3.94 1tuyB1 GLY 273 HA3 0.09 0.04 0.00 -0.51 4.01 3.63 1tuyB1 VAL 274 H 0.04 0.48 0.18 -0.55 8.24 8.39 1tuyB1 VAL 274 HA -0.02 0.00 0.50 -0.75 4.13 3.85 1tuyB1 VAL 274 HB -0.28 -0.05 0.04 -0.04 2.12 1.79 1tuyB1 VAL 274 HG13 -0.18 0.00 -0.08 -0.04 0.97 0.67 1tuyB1 VAL 274 HG23 -0.35 0.03 0.11 -0.04 0.95 0.71 1tuyB1 LEU 275 H -0.02 0.54 0.06 -0.55 8.37 8.40 1tuyB1 LEU 275 HA -0.04 -0.01 0.12 -0.75 4.35 3.66 1tuyB1 LEU 275 HB2 -0.01 -0.13 0.01 -0.04 1.64 1.46 1tuyB1 LEU 275 HB3 0.01 0.32 0.09 -0.04 1.64 2.02 1tuyB1 LEU 275 HG 0.00 0.08 -0.45 -0.04 1.64 1.23 1tuyB1 LEU 275 HD13 -0.01 -0.08 -0.25 -0.04 0.93 0.54 1tuyB1 LEU 275 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1tuyB1 GLY 276 H 0.01 0.50 -0.52 -0.55 8.43 7.87 1tuyB1 GLY 276 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 1tuyB1 GLY 276 HA3 0.02 0.14 0.22 -0.51 4.01 3.88 1tuyB1 VAL 277 H 0.00 0.21 -0.44 -0.55 8.24 7.45 1tuyB1 VAL 277 HA 0.01 0.17 0.66 -0.75 4.13 4.22 1tuyB1 VAL 277 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1tuyB1 VAL 277 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.77 1tuyB1 VAL 277 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1tuyB1 SER 278 H -0.03 0.58 0.04 -0.55 8.46 8.51 1tuyB1 SER 278 HA -0.02 -0.07 0.14 -0.75 4.49 3.78 1tuyB1 SER 278 HB2 -0.05 -0.14 0.01 -0.04 3.95 3.72 1tuyB1 SER 278 HB3 -0.07 0.05 0.08 -0.04 3.93 3.95 1tuyB1 GLY 279 H -0.02 0.42 -0.33 -0.55 8.43 7.96 1tuyB1 GLY 279 HA2 -0.01 0.15 0.23 -0.51 4.01 3.87 1tuyB1 GLY 279 HA3 -0.01 0.08 0.41 -0.51 4.01 3.97 1tuyB1 LEU 280 H -0.03 -0.09 -0.48 -0.55 8.37 7.21 1tuyB1 LEU 280 HA -0.02 0.26 0.91 -0.75 4.35 4.75 1tuyB1 LEU 280 HB2 -0.02 0.06 -0.08 -0.04 1.64 1.55 1tuyB1 LEU 280 HB3 -0.04 -0.10 0.03 -0.04 1.64 1.49 1tuyB1 LEU 280 HG -0.03 -0.05 -0.36 -0.04 1.64 1.16 1tuyB1 LEU 280 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1tuyB1 LEU 280 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 1tuyB1 SER 281 H -0.06 0.19 0.12 -0.55 8.46 8.16 1tuyB1 SER 281 HA -0.03 0.21 0.67 -0.75 4.49 4.58 1tuyB1 SER 281 HB2 -0.03 0.17 -0.18 -0.04 3.95 3.87 1tuyB1 SER 281 HB3 -0.06 -0.02 -0.11 -0.04 3.93 3.70 1tuyB1 ASN 282 H -0.03 0.10 0.18 -0.55 8.53 8.24 1tuyB1 ASN 282 HA -0.09 0.23 0.72 -0.75 4.76 4.87 1tuyB1 ASN 282 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 1tuyB1 ASN 282 HB3 0.00 0.08 0.07 -0.04 2.79 2.90 1tuyB1 ASN 282 HD21 0.06 -0.05 -0.08 -0.04 7.03 6.92 1tuyB1 ASN 282 HD22 0.08 -0.05 -0.05 -0.04 7.74 7.68 1tuyB1 ASP 283 H -0.02 0.01 0.07 -0.55 8.40 7.91 1tuyB1 ASP 283 HA 0.12 0.06 0.52 -0.75 4.63 4.58 1tuyB1 ASP 283 HB2 0.02 0.09 0.13 -0.04 2.71 2.90 1tuyB1 ASP 283 HB3 0.00 0.00 0.09 -0.04 2.70 2.75 1tuyB1 PHE 284 H 0.40 0.14 0.17 -0.55 8.34 8.50 1tuyB1 PHE 284 HA -0.07 0.17 0.47 -0.75 4.62 4.44 1tuyB1 PHE 284 HB2 -0.10 -0.04 0.10 -0.04 3.15 3.07 1tuyB1 PHE 284 HB3 -0.11 0.04 -0.05 -0.04 3.06 2.90 1tuyB1 PHE 284 HD2 -0.20 -0.07 0.05 -0.04 7.28 7.02 1tuyB1 PHE 284 HE2 -0.70 0.01 0.00 -0.04 7.38 6.66 1tuyB1 PHE 284 HZ -0.48 0.01 -0.11 -0.04 7.32 6.70 1tuyB1 ARG 285 H 0.10 0.11 -0.00 -0.55 8.46 8.11 1tuyB1 ARG 285 HA 0.04 0.11 0.35 -0.75 4.34 4.08 1tuyB1 ARG 285 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 1tuyB1 ARG 285 HB3 0.02 0.00 -0.00 -0.04 1.80 1.78 1tuyB1 ARG 285 HG2 0.01 0.02 0.03 -0.04 1.67 1.68 1tuyB1 ARG 285 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 1tuyB1 ARG 285 HD2 0.00 0.06 -0.01 -0.04 3.22 3.23 1tuyB1 ARG 285 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1tuyB1 ASP 286 H 0.01 0.01 -0.59 -0.55 8.40 7.29 1tuyB1 ASP 286 HA -0.01 0.11 0.40 -0.75 4.63 4.38 1tuyB1 ASP 286 HB2 -0.03 0.12 -0.01 -0.04 2.71 2.75 1tuyB1 ASP 286 HB3 -0.03 0.05 -0.10 -0.04 2.70 2.58 1tuyB1 LEU 287 H -0.08 0.32 -0.08 -0.55 8.37 7.99 1tuyB1 LEU 287 HA -0.07 -0.00 0.38 -0.75 4.35 3.91 1tuyB1 LEU 287 HB2 -0.21 0.02 0.09 -0.04 1.64 1.50 1tuyB1 LEU 287 HB3 -0.15 0.02 -0.02 -0.04 1.64 1.45 1tuyB1 LEU 287 HG -0.20 0.14 -0.10 -0.04 1.64 1.44 1tuyB1 LEU 287 HD13 -0.45 0.05 -0.12 -0.04 0.93 0.38 1tuyB1 LEU 287 HD23 -0.10 -0.04 0.03 -0.04 0.89 0.74 1tuyB1 ASP 288 H -0.01 0.62 -0.33 -0.55 8.40 8.13 1tuyB1 ASP 288 HA 0.00 0.04 0.32 -0.75 4.63 4.24 1tuyB1 ASP 288 HB2 0.04 0.02 0.02 -0.04 2.71 2.75 1tuyB1 ASP 288 HB3 0.01 0.13 0.06 -0.04 2.70 2.86 1tuyB1 GLU 289 H -0.01 0.36 -0.18 -0.55 8.60 8.22 1tuyB1 GLU 289 HA -0.00 0.07 0.46 -0.75 4.29 4.07 1tuyB1 GLU 289 HB2 -0.01 0.08 0.19 -0.04 2.09 2.31 1tuyB1 GLU 289 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.93 1tuyB1 GLU 289 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1tuyB1 GLU 289 HG3 0.00 0.07 0.09 -0.04 2.34 2.46 1tuyB1 ALA 290 H -0.02 0.57 -0.02 -0.55 8.40 8.39 1tuyB1 ALA 290 HA -0.01 0.05 0.33 -0.75 4.34 3.95 1tuyB1 ALA 290 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1tuyB1 ALA 291 H -0.02 0.49 -0.49 -0.55 8.40 7.84 1tuyB1 ALA 291 HA -0.01 0.04 0.44 -0.75 4.34 4.06 1tuyB1 ALA 291 HB3 -0.00 0.06 0.02 -0.04 1.41 1.44 1tuyB1 SER 292 H -0.00 0.49 -0.04 -0.55 8.46 8.35 1tuyB1 SER 292 HA 0.00 0.03 0.44 -0.75 4.49 4.21 1tuyB1 SER 292 HB2 0.00 -0.05 0.12 -0.04 3.95 3.99 1tuyB1 SER 292 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 1tuyB1 LYS 293 H -0.00 0.24 -0.76 -0.55 8.42 7.35 1tuyB1 LYS 293 HA -0.00 0.11 0.67 -0.75 4.32 4.34 1tuyB1 LYS 293 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1tuyB1 LYS 293 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.82 1tuyB1 LYS 293 HG2 -0.00 0.09 -0.11 -0.04 1.46 1.39 1tuyB1 LYS 293 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1tuyB1 LYS 293 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 1tuyB1 LYS 293 HD3 -0.00 0.09 0.03 -0.04 1.68 1.75 1tuyB1 LYS 293 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1tuyB1 LYS 293 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1tuyB1 GLY 294 H -0.00 0.43 -0.46 -0.55 8.43 7.85 1tuyB1 GLY 294 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 1tuyB1 GLY 294 HA3 -0.00 0.10 0.62 -0.51 4.01 4.22 1tuyB1 ASN 295 H -0.01 0.51 0.04 -0.55 8.53 8.53 1tuyB1 ASN 295 HA -0.01 0.06 0.51 -0.75 4.76 4.57 1tuyB1 ASN 295 HB2 -0.01 0.12 0.04 -0.04 2.88 3.00 1tuyB1 ASN 295 HB3 -0.01 -0.11 -0.17 -0.04 2.79 2.46 1tuyB1 ASN 295 HD21 -0.02 0.07 -0.02 -0.04 7.03 7.02 1tuyB1 ASN 295 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 1tuyB1 ARG 296 H -0.01 0.25 0.25 -0.55 8.46 8.40 1tuyB1 ARG 296 HA -0.00 0.08 0.34 -0.75 4.34 3.99 1tuyB1 ARG 296 HB2 -0.00 -0.01 0.22 -0.04 1.90 2.07 1tuyB1 ARG 296 HB3 -0.00 0.03 0.03 -0.04 1.80 1.81 1tuyB1 ARG 296 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 1tuyB1 ARG 296 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 1tuyB1 ARG 296 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1tuyB1 ARG 296 HD3 -0.00 0.06 0.12 -0.04 3.22 3.36 1tuyB1 LYS 297 H -0.01 0.14 -0.02 -0.55 8.42 7.98 1tuyB1 LYS 297 HA -0.01 0.07 0.32 -0.75 4.32 3.96 1tuyB1 LYS 297 HB2 -0.01 -0.14 0.18 -0.04 1.87 1.86 1tuyB1 LYS 297 HB3 -0.01 0.07 0.24 -0.04 1.79 2.04 1tuyB1 LYS 297 HG2 -0.01 -0.16 0.11 -0.04 1.46 1.37 1tuyB1 LYS 297 HG3 -0.01 0.05 0.08 -0.04 1.46 1.55 1tuyB1 LYS 297 HD2 -0.00 0.36 0.04 -0.04 1.69 2.04 1tuyB1 LYS 297 HD3 -0.00 -0.11 0.06 -0.04 1.68 1.59 1tuyB1 LYS 297 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1tuyB1 LYS 297 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.87 1tuyB1 ALA 298 H -0.02 0.10 -0.19 -0.55 8.40 7.75 1tuyB1 ALA 298 HA -0.05 -0.05 0.35 -0.75 4.34 3.84 1tuyB1 ALA 298 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 1tuyB1 GLU 299 H -0.01 0.61 -0.14 -0.55 8.60 8.51 1tuyB1 GLU 299 HA 0.00 -0.07 0.35 -0.75 4.29 3.82 1tuyB1 GLU 299 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 1tuyB1 GLU 299 HB3 -0.00 0.16 0.18 -0.04 1.99 2.29 1tuyB1 GLU 299 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1tuyB1 GLU 299 HG3 0.00 -0.01 -0.22 -0.04 2.34 2.06 1tuyB1 LEU 300 H -0.00 0.80 0.01 -0.55 8.37 8.63 1tuyB1 LEU 300 HA 0.01 -0.03 0.35 -0.75 4.35 3.92 1tuyB1 LEU 300 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 1tuyB1 LEU 300 HB3 0.00 0.14 0.12 -0.04 1.64 1.86 1tuyB1 LEU 300 HG 0.01 -0.05 -0.23 -0.04 1.64 1.32 1tuyB1 LEU 300 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1tuyB1 LEU 300 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1tuyB1 ALA 301 H -0.00 0.72 -0.09 -0.55 8.40 8.48 1tuyB1 ALA 301 HA 0.04 -0.03 0.35 -0.75 4.34 3.94 1tuyB1 ALA 301 HB3 -0.04 0.00 0.11 -0.04 1.41 1.43 1tuyB1 LEU 302 H 0.02 0.64 -0.17 -0.55 8.37 8.30 1tuyB1 LEU 302 HA 0.14 -0.06 0.49 -0.75 4.35 4.16 1tuyB1 LEU 302 HB2 0.04 0.23 0.12 -0.04 1.64 1.99 1tuyB1 LEU 302 HB3 0.10 -0.08 -0.01 -0.04 1.64 1.61 1tuyB1 LEU 302 HG -0.05 0.09 -0.07 -0.04 1.64 1.57 1tuyB1 LEU 302 HD13 0.01 -0.03 -0.21 -0.04 0.93 0.66 1tuyB1 LEU 302 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.78 1tuyB1 GLU 303 H 0.06 0.55 -0.13 -0.55 8.60 8.54 1tuyB1 GLU 303 HA 0.10 0.02 0.49 -0.75 4.29 4.15 1tuyB1 GLU 303 HB2 0.02 0.14 0.17 -0.04 2.09 2.37 1tuyB1 GLU 303 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1tuyB1 GLU 303 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.27 1tuyB1 GLU 303 HG3 0.03 0.27 0.01 -0.04 2.34 2.61 1tuyB1 ILE 304 H 0.10 0.49 -0.10 -0.55 8.25 8.20 1tuyB1 ILE 304 HA 0.15 0.04 0.41 -0.75 4.18 4.03 1tuyB1 ILE 304 HB 0.13 0.10 0.13 -0.04 1.89 2.21 1tuyB1 ILE 304 HG12 0.05 -0.03 -0.00 -0.04 1.49 1.47 1tuyB1 ILE 304 HG13 0.05 0.20 0.02 -0.04 1.21 1.44 1tuyB1 ILE 304 HG23 0.14 -0.01 -0.10 -0.04 0.93 0.91 1tuyB1 ILE 304 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.80 1tuyB1 PHE 305 H 0.30 0.49 -0.11 -0.55 8.34 8.47 1tuyB1 PHE 305 HA 0.16 0.00 0.34 -0.75 4.62 4.37 1tuyB1 PHE 305 HB2 0.19 0.04 0.08 -0.04 3.15 3.43 1tuyB1 PHE 305 HB3 0.19 0.06 0.14 -0.04 3.06 3.42 1tuyB1 PHE 305 HD2 0.22 0.10 -0.13 -0.04 7.28 7.44 1tuyB1 PHE 305 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.34 1tuyB1 PHE 305 HZ -0.04 -0.12 -0.06 -0.04 7.32 7.06 1tuyB1 ALA 306 H 0.32 0.59 -0.11 -0.55 8.40 8.66 1tuyB1 ALA 306 HA 0.07 -0.04 0.40 -0.75 4.34 4.01 1tuyB1 ALA 306 HB3 0.17 0.03 -0.05 -0.04 1.41 1.51 1tuyB1 TYR 307 H 0.22 0.55 -0.22 -0.55 8.29 8.29 1tuyB1 TYR 307 HA 0.01 0.04 0.38 -0.75 4.56 4.25 1tuyB1 TYR 307 HB2 0.03 0.08 0.17 -0.04 3.06 3.30 1tuyB1 TYR 307 HB3 0.03 0.10 0.24 -0.04 2.98 3.31 1tuyB1 TYR 307 HD2 0.01 0.03 0.01 -0.04 7.15 7.16 1tuyB1 TYR 307 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1tuyB1 LYS 308 H 0.07 0.65 -0.13 -0.55 8.42 8.45 1tuyB1 LYS 308 HA -0.19 0.02 0.47 -0.75 4.32 3.86 1tuyB1 LYS 308 HB2 -0.02 0.12 0.20 -0.04 1.87 2.12 1tuyB1 LYS 308 HB3 0.09 -0.10 0.04 -0.04 1.79 1.78 1tuyB1 LYS 308 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1tuyB1 LYS 308 HG3 0.14 0.07 0.06 -0.04 1.46 1.69 1tuyB1 LYS 308 HD2 0.12 -0.01 -0.02 -0.04 1.69 1.73 1tuyB1 LYS 308 HD3 0.12 -0.08 0.08 -0.04 1.68 1.75 1tuyB1 LYS 308 HE2 0.14 -0.02 -0.01 -0.04 2.99 3.06 1tuyB1 LYS 308 HE3 0.11 0.05 -0.01 -0.04 2.99 3.10 1tuyB1 VAL 309 H -0.15 0.50 -0.14 -0.55 8.24 7.90 1tuyB1 VAL 309 HA 0.00 -0.06 0.41 -0.75 4.13 3.73 1tuyB1 VAL 309 HB -0.05 0.17 0.13 -0.04 2.12 2.33 1tuyB1 VAL 309 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 1tuyB1 VAL 309 HG23 -0.47 0.05 0.02 -0.04 0.95 0.51 1tuyB1 LYS 310 H -0.03 0.68 -0.09 -0.55 8.42 8.43 1tuyB1 LYS 310 HA 0.02 0.01 0.37 -0.75 4.32 3.97 1tuyB1 LYS 310 HB2 0.03 0.18 0.15 -0.04 1.87 2.20 1tuyB1 LYS 310 HB3 -0.05 0.08 0.24 -0.04 1.79 2.02 1tuyB1 LYS 310 HG2 -0.05 -0.12 -0.31 -0.04 1.46 0.94 1tuyB1 LYS 310 HG3 0.01 0.03 -0.02 -0.04 1.46 1.45 1tuyB1 LYS 310 HD2 0.06 -0.07 0.03 -0.04 1.69 1.68 1tuyB1 LYS 310 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 1tuyB1 LYS 310 HE2 0.05 0.16 -0.04 -0.04 2.99 3.12 1tuyB1 LYS 310 HE3 0.09 0.01 0.03 -0.04 2.99 3.08 1tuyB1 LYS 311 H -0.26 0.74 0.00 -0.55 8.42 8.35 1tuyB1 LYS 311 HA -0.22 -0.01 0.36 -0.75 4.32 3.69 1tuyB1 LYS 311 HB2 -0.38 0.12 0.15 -0.04 1.87 1.72 1tuyB1 LYS 311 HB3 -0.38 -0.08 0.04 -0.04 1.79 1.33 1tuyB1 LYS 311 HG2 -0.52 -0.04 0.07 -0.04 1.46 0.93 1tuyB1 LYS 311 HG3 -0.98 0.22 0.04 -0.04 1.46 0.70 1tuyB1 LYS 311 HD2 -0.29 -0.04 0.02 -0.04 1.69 1.34 1tuyB1 LYS 311 HD3 -0.54 -0.02 -0.00 -0.04 1.68 1.08 1tuyB1 LYS 311 HE2 -0.38 -0.01 -0.04 -0.04 2.99 2.51 1tuyB1 LYS 311 HE3 -0.33 0.02 0.01 -0.04 2.99 2.65 1tuyB1 PHE 312 H -0.03 0.46 -0.48 -0.55 8.34 7.73 1tuyB1 PHE 312 HA -0.30 -0.01 0.54 -0.75 4.62 4.09 1tuyB1 PHE 312 HB2 -0.23 0.20 0.18 -0.04 3.15 3.26 1tuyB1 PHE 312 HB3 -0.43 -0.09 -0.07 -0.04 3.06 2.43 1tuyB1 PHE 312 HD2 -0.52 0.10 -0.05 -0.04 7.28 6.77 1tuyB1 PHE 312 HE2 -0.03 0.03 -0.12 -0.04 7.38 7.21 1tuyB1 PHE 312 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 1tuyB1 ILE 313 H -0.02 0.61 -0.00 -0.55 8.25 8.29 1tuyB1 ILE 313 HA -0.03 -0.03 0.34 -0.75 4.18 3.71 1tuyB1 ILE 313 HB -0.00 0.16 0.09 -0.04 1.89 2.09 1tuyB1 ILE 313 HG12 0.01 0.39 0.11 -0.04 1.49 1.96 1tuyB1 ILE 313 HG13 0.07 -0.01 -0.07 -0.04 1.21 1.15 1tuyB1 ILE 313 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1tuyB1 ILE 313 HD13 -0.08 -0.05 -0.08 -0.04 0.88 0.63 1tuyB1 GLY 314 H -0.07 0.42 -0.36 -0.55 8.43 7.87 1tuyB1 GLY 314 HA2 -0.01 0.06 0.43 -0.51 4.01 3.98 1tuyB1 GLY 314 HA3 -0.05 0.07 0.25 -0.51 4.01 3.78 1tuyB1 GLU 315 H -0.12 0.55 0.04 -0.55 8.60 8.52 1tuyB1 GLU 315 HA -0.01 0.01 0.43 -0.75 4.29 3.96 1tuyB1 GLU 315 HB2 -0.24 0.10 0.16 -0.04 2.09 2.06 1tuyB1 GLU 315 HB3 -0.20 0.05 0.18 -0.04 1.99 1.97 1tuyB1 GLU 315 HG2 0.19 -0.03 -0.10 -0.04 2.34 2.36 1tuyB1 GLU 315 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1tuyB1 TYR 316 H 0.07 0.71 -0.26 -0.55 8.29 8.25 1tuyB1 TYR 316 HA 0.02 0.02 0.48 -0.75 4.56 4.34 1tuyB1 TYR 316 HB2 0.04 0.14 -0.04 -0.04 3.06 3.16 1tuyB1 TYR 316 HB3 0.02 -0.05 -0.03 -0.04 2.98 2.87 1tuyB1 TYR 316 HD2 0.04 0.00 -0.49 -0.04 7.15 6.66 1tuyB1 TYR 316 HE2 0.05 -0.01 -0.47 -0.04 6.85 6.38 1tuyB1 SER 317 H 0.09 0.30 -0.67 -0.55 8.46 7.63 1tuyB1 SER 317 HA 0.05 0.04 0.35 -0.75 4.49 4.19 1tuyB1 SER 317 HB2 0.02 0.19 0.27 -0.04 3.95 4.40 1tuyB1 SER 317 HB3 0.02 -0.09 0.02 -0.04 3.93 3.84 1tuyB1 ALA 318 H 0.06 0.37 -0.25 -0.55 8.40 8.03 1tuyB1 ALA 318 HA 0.02 0.05 0.48 -0.75 4.34 4.13 1tuyB1 ALA 318 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1tuyB1 VAL 319 H 0.07 0.38 -0.01 -0.55 8.24 8.14 1tuyB1 VAL 319 HA 0.01 0.02 0.32 -0.75 4.13 3.73 1tuyB1 VAL 319 HB -0.01 0.01 0.06 -0.04 2.12 2.13 1tuyB1 VAL 319 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 1tuyB1 VAL 319 HG23 0.06 0.07 0.06 -0.04 0.95 1.10 1tuyB1 LEU 320 H 0.03 0.25 -0.80 -0.55 8.37 7.30 1tuyB1 LEU 320 HA -0.00 0.13 0.76 -0.75 4.35 4.48 1tuyB1 LEU 320 HB2 0.02 0.08 -0.16 -0.04 1.64 1.54 1tuyB1 LEU 320 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 1tuyB1 LEU 320 HG -0.03 -0.07 -0.25 -0.04 1.64 1.26 1tuyB1 LEU 320 HD13 0.03 -0.05 -0.22 -0.04 0.93 0.64 1tuyB1 LEU 320 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1tuyB1 ASN 321 H 0.01 0.55 -0.28 -0.55 8.53 8.27 1tuyB1 ASN 321 HA 0.01 -0.07 0.40 -0.75 4.76 4.34 1tuyB1 ASN 321 HB2 0.00 -0.01 -0.04 -0.04 2.88 2.78 1tuyB1 ASN 321 HB3 0.00 0.09 0.02 -0.04 2.79 2.87 1tuyB1 ASN 321 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.94 1tuyB1 ASN 321 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1tuyB1 GLY 322 H 0.01 0.45 -0.05 -0.55 8.43 8.30 1tuyB1 GLY 322 HA2 0.01 -0.09 0.37 -0.51 4.01 3.78 1tuyB1 GLY 322 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 1tuyB1 ALA 323 H 0.01 0.17 0.12 -0.55 8.40 8.15 1tuyB1 ALA 323 HA 0.01 0.22 0.92 -0.75 4.34 4.75 1tuyB1 ALA 323 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 1tuyB1 ASP 324 H 0.01 0.55 0.36 -0.55 8.40 8.77 1tuyB1 ASP 324 HA -0.01 0.14 0.67 -0.75 4.63 4.68 1tuyB1 ASP 324 HB2 0.03 -0.05 0.14 -0.04 2.71 2.78 1tuyB1 ASP 324 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 1tuyB1 ALA 325 H -0.02 0.30 0.20 -0.55 8.40 8.33 1tuyB1 ALA 325 HA -0.20 0.35 0.66 -0.75 4.34 4.40 1tuyB1 ALA 325 HB3 -0.31 -0.02 -0.13 -0.04 1.41 0.91 1tuyB1 VAL 326 H -0.22 0.60 0.37 -0.55 8.24 8.44 1tuyB1 VAL 326 HA -0.09 0.18 1.00 -0.75 4.13 4.46 1tuyB1 VAL 326 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 1tuyB1 VAL 326 HG13 -0.32 -0.00 -0.07 -0.04 0.97 0.54 1tuyB1 VAL 326 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1tuyB1 VAL 327 H -0.14 0.63 0.37 -0.55 8.24 8.55 1tuyB1 VAL 327 HA 0.08 0.42 1.13 -0.75 4.13 5.00 1tuyB1 VAL 327 HB 0.04 -0.14 0.05 -0.04 2.12 2.02 1tuyB1 VAL 327 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.87 1tuyB1 VAL 327 HG23 0.15 0.02 -0.29 -0.04 0.95 0.80 1tuyB1 PHE 328 H 0.22 0.57 0.38 -0.55 8.34 8.95 1tuyB1 PHE 328 HA 0.03 0.14 1.03 -0.75 4.62 5.07 1tuyB1 PHE 328 HB2 0.03 0.09 0.22 -0.04 3.15 3.44 1tuyB1 PHE 328 HB3 0.01 -0.03 0.11 -0.04 3.06 3.11 1tuyB1 PHE 328 HD2 0.02 0.01 -0.08 -0.04 7.28 7.19 1tuyB1 PHE 328 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.21 1tuyB1 PHE 328 HZ 0.01 0.03 -0.15 -0.04 7.32 7.17 1tuyB1 THR 329 H 0.04 0.60 0.39 -0.55 8.28 8.76 1tuyB1 THR 329 HA 0.02 0.25 0.65 -0.75 4.39 4.56 1tuyB1 THR 329 HB 0.02 0.20 -0.09 -0.04 4.32 4.42 1tuyB1 THR 329 HG23 -0.11 0.01 -0.19 -0.04 1.22 0.89 1tuyB1 ALA 330 H -0.14 0.09 0.18 -0.55 8.40 7.99 1tuyB1 ALA 330 HA -0.26 0.03 0.38 -0.75 4.34 3.74 1tuyB1 ALA 330 HB3 -0.72 0.00 0.06 -0.04 1.41 0.72 1tuyB1 GLY 331 H -0.14 0.06 0.19 -0.55 8.43 7.99 1tuyB1 GLY 331 HA2 -0.07 0.07 0.38 -0.51 4.01 3.88 1tuyB1 GLY 331 HA3 -0.09 -0.00 0.43 -0.51 4.01 3.83 1tuyB1 ILE 332 H -0.17 0.62 0.13 -0.55 8.25 8.29 1tuyB1 ILE 332 HA -0.15 0.02 0.52 -0.75 4.18 3.81 1tuyB1 ILE 332 HB -0.16 0.02 0.05 -0.04 1.89 1.76 1tuyB1 ILE 332 HG12 -0.70 -0.08 -0.03 -0.04 1.49 0.64 1tuyB1 ILE 332 HG13 -0.38 -0.12 -0.02 -0.04 1.21 0.65 1tuyB1 ILE 332 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.58 1tuyB1 ILE 332 HD13 -1.16 -0.00 -0.15 -0.04 0.88 -0.48 1tuyB1 GLY 333 H -0.05 0.23 -0.04 -0.55 8.43 8.03 1tuyB1 GLY 333 HA2 0.06 0.05 0.26 -0.51 4.01 3.88 1tuyB1 GLY 333 HA3 0.11 0.08 0.19 -0.51 4.01 3.87 1tuyB1 GLU 334 H -0.04 0.29 -0.65 -0.55 8.60 7.65 1tuyB1 GLU 334 HA 0.01 0.29 0.78 -0.75 4.29 4.61 1tuyB1 GLU 334 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.02 1tuyB1 GLU 334 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.85 1tuyB1 GLU 334 HG2 0.01 0.12 -0.20 -0.04 2.34 2.23 1tuyB1 GLU 334 HG3 -0.03 -0.08 -0.16 -0.04 2.34 2.03 1tuyB1 ASN 335 H -0.04 0.31 0.03 -0.55 8.53 8.28 1tuyB1 ASN 335 HA -0.02 0.23 0.96 -0.75 4.76 5.18 1tuyB1 ASN 335 HB2 -0.03 -0.00 0.10 -0.04 2.88 2.91 1tuyB1 ASN 335 HB3 -0.02 -0.01 0.16 -0.04 2.79 2.89 1tuyB1 ASN 335 HD21 -0.03 -0.11 0.04 -0.04 7.03 6.88 1tuyB1 ASN 335 HD22 -0.04 0.21 0.19 -0.04 7.74 8.05 1tuyB1 SER 336 H -0.04 0.51 -0.03 -0.55 8.46 8.36 1tuyB1 SER 336 HA -0.02 0.27 1.27 -0.75 4.49 5.26 1tuyB1 SER 336 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.90 1tuyB1 SER 336 HB3 -0.04 0.20 0.24 -0.04 3.93 4.29 1tuyB1 ALA 337 H -0.02 0.38 0.04 -0.55 8.40 8.25 1tuyB1 ALA 337 HA -0.06 0.13 0.34 -0.75 4.34 4.00 1tuyB1 ALA 337 HB3 -0.02 0.07 0.01 -0.04 1.41 1.43 1tuyB1 SER 338 H -0.01 0.03 -0.35 -0.55 8.46 7.58 1tuyB1 SER 338 HA -0.00 0.13 0.39 -0.75 4.49 4.25 1tuyB1 SER 338 HB2 0.01 0.07 0.05 -0.04 3.95 4.04 1tuyB1 SER 338 HB3 0.01 -0.09 0.06 -0.04 3.93 3.87 1tuyB1 ILE 339 H 0.01 0.12 -0.13 -0.55 8.25 7.70 1tuyB1 ILE 339 HA 0.08 0.10 0.45 -0.75 4.18 4.05 1tuyB1 ILE 339 HB 0.04 0.09 0.01 -0.04 1.89 1.99 1tuyB1 ILE 339 HG12 0.12 0.06 -0.05 -0.04 1.49 1.58 1tuyB1 ILE 339 HG13 0.06 -0.08 0.01 -0.04 1.21 1.15 1tuyB1 ILE 339 HG23 0.27 0.01 -0.06 -0.04 0.93 1.11 1tuyB1 ILE 339 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.90 1tuyB1 ARG 340 H -0.08 0.46 -0.27 -0.55 8.46 8.02 1tuyB1 ARG 340 HA -0.33 0.01 0.31 -0.75 4.34 3.57 1tuyB1 ARG 340 HB2 -0.15 0.06 0.07 -0.04 1.90 1.83 1tuyB1 ARG 340 HB3 -0.28 0.00 -0.12 -0.04 1.80 1.36 1tuyB1 ARG 340 HG2 -0.78 -0.10 -0.02 -0.04 1.67 0.73 1tuyB1 ARG 340 HG3 -0.22 0.08 -0.08 -0.04 1.67 1.41 1tuyB1 ARG 340 HD2 -0.39 -0.05 -0.08 -0.04 3.22 2.66 1tuyB1 ARG 340 HD3 -0.23 0.09 -0.02 -0.04 3.22 3.02 1tuyB1 LYS 341 H -0.05 0.41 -0.40 -0.55 8.42 7.83 1tuyB1 LYS 341 HA -0.04 0.01 0.37 -0.75 4.32 3.91 1tuyB1 LYS 341 HB2 -0.02 0.23 0.16 -0.04 1.87 2.20 1tuyB1 LYS 341 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.68 1tuyB1 LYS 341 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.36 1tuyB1 LYS 341 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.39 1tuyB1 LYS 341 HD2 0.00 0.01 -0.06 -0.04 1.69 1.59 1tuyB1 LYS 341 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1tuyB1 LYS 341 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1tuyB1 LYS 341 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1tuyB1 ARG 342 H 0.02 0.34 -0.13 -0.55 8.46 8.14 1tuyB1 ARG 342 HA 0.04 0.00 0.30 -0.75 4.34 3.93 1tuyB1 ARG 342 HB2 0.10 0.09 0.13 -0.04 1.90 2.18 1tuyB1 ARG 342 HB3 0.09 -0.02 -0.00 -0.04 1.80 1.83 1tuyB1 ARG 342 HG2 0.05 -0.02 0.02 -0.04 1.67 1.68 1tuyB1 ARG 342 HG3 0.06 0.13 0.05 -0.04 1.67 1.86 1tuyB1 ARG 342 HD2 0.13 -0.04 -0.05 -0.04 3.22 3.22 1tuyB1 ARG 342 HD3 0.09 0.03 -0.10 -0.04 3.22 3.19 1tuyB1 ILE 343 H 0.03 0.44 -0.37 -0.55 8.25 7.80 1tuyB1 ILE 343 HA 0.08 0.05 0.36 -0.75 4.18 3.91 1tuyB1 ILE 343 HB -0.01 0.09 0.08 -0.04 1.89 2.01 1tuyB1 ILE 343 HG12 0.11 -0.10 0.06 -0.04 1.49 1.52 1tuyB1 ILE 343 HG13 0.10 0.46 0.09 -0.04 1.21 1.81 1tuyB1 ILE 343 HG23 0.19 -0.01 -0.19 -0.04 0.93 0.88 1tuyB1 ILE 343 HD13 0.19 -0.05 -0.12 -0.04 0.88 0.86 1tuyB1 LEU 344 H -0.02 0.58 -0.04 -0.55 8.37 8.35 1tuyB1 LEU 344 HA 0.07 0.09 0.43 -0.75 4.35 4.18 1tuyB1 LEU 344 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.57 1tuyB1 LEU 344 HB3 0.03 -0.13 -0.09 -0.04 1.64 1.41 1tuyB1 LEU 344 HG -0.08 0.04 -0.01 -0.04 1.64 1.54 1tuyB1 LEU 344 HD13 -0.14 -0.02 -0.15 -0.04 0.93 0.58 1tuyB1 LEU 344 HD23 0.29 -0.01 -0.15 -0.04 0.89 0.98 1tuyB1 THR 345 H 0.02 0.56 -0.30 -0.55 8.28 8.02 1tuyB1 THR 345 HA 0.02 -0.10 0.50 -0.75 4.39 4.05 1tuyB1 THR 345 HB 0.03 0.12 0.03 -0.04 4.32 4.46 1tuyB1 THR 345 HG23 0.02 -0.04 -0.05 -0.04 1.22 1.11 1tuyB1 GLY 346 H 0.02 0.02 0.20 -0.55 8.43 8.12 1tuyB1 GLY 346 HA2 0.02 -0.07 0.36 -0.51 4.01 3.81 1tuyB1 GLY 346 HA3 0.03 0.15 0.48 -0.51 4.01 4.16 1tuyB1 LEU 347 H 0.02 0.12 0.06 -0.55 8.37 8.02 1tuyB1 LEU 347 HA 0.02 0.16 0.78 -0.75 4.35 4.55 1tuyB1 LEU 347 HB2 0.03 0.23 -0.10 -0.04 1.64 1.76 1tuyB1 LEU 347 HB3 0.02 -0.11 0.11 -0.04 1.64 1.62 1tuyB1 LEU 347 HG 0.03 0.18 -0.41 -0.04 1.64 1.40 1tuyB1 LEU 347 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.85 1tuyB1 LEU 347 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1tuyB1 ASP 348 H 0.01 0.05 0.14 -0.55 8.40 8.05 1tuyB1 ASP 348 HA 0.01 0.28 0.55 -0.75 4.63 4.72 1tuyB1 ASP 348 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1tuyB1 ASP 348 HB3 0.01 0.04 0.18 -0.04 2.70 2.90 1tuyB1 GLY 349 H 0.01 0.06 -0.28 -0.55 8.43 7.68 1tuyB1 GLY 349 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 1tuyB1 GLY 349 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 1tuyB1 ILE 350 H 0.01 0.27 -0.51 -0.55 8.25 7.47 1tuyB1 ILE 350 HA 0.00 0.24 0.91 -0.75 4.18 4.57 1tuyB1 ILE 350 HB 0.00 0.02 0.15 -0.04 1.89 2.02 1tuyB1 ILE 350 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 1tuyB1 ILE 350 HG13 0.01 0.03 -0.15 -0.04 1.21 1.06 1tuyB1 ILE 350 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 1tuyB1 ILE 350 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1tuyB1 GLY 351 H 0.01 0.44 -0.33 -0.55 8.43 8.00 1tuyB1 GLY 351 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 1tuyB1 GLY 351 HA3 0.00 0.13 0.56 -0.51 4.01 4.20 1tuyB1 ILE 352 H 0.01 0.47 -0.01 -0.55 8.25 8.17 1tuyB1 ILE 352 HA 0.01 0.25 0.90 -0.75 4.18 4.58 1tuyB1 ILE 352 HB 0.02 -0.04 -0.06 -0.04 1.89 1.78 1tuyB1 ILE 352 HG12 0.01 0.04 -0.26 -0.04 1.49 1.24 1tuyB1 ILE 352 HG13 0.03 -0.02 -0.12 -0.04 1.21 1.05 1tuyB1 ILE 352 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.70 1tuyB1 ILE 352 HD13 0.00 0.03 -0.21 -0.04 0.88 0.66 1tuyB1 LYS 353 H 0.01 0.44 0.20 -0.55 8.42 8.51 1tuyB1 LYS 353 HA 0.01 0.08 0.63 -0.75 4.32 4.28 1tuyB1 LYS 353 HB2 0.01 0.01 -0.07 -0.04 1.87 1.77 1tuyB1 LYS 353 HB3 0.01 -0.07 -0.08 -0.04 1.79 1.60 1tuyB1 LYS 353 HG2 0.01 0.01 0.13 -0.04 1.46 1.57 1tuyB1 LYS 353 HG3 0.01 0.03 -0.15 -0.04 1.46 1.31 1tuyB1 LYS 353 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.49 1tuyB1 LYS 353 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 1tuyB1 LYS 353 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1tuyB1 LYS 353 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1tuyB1 ILE 354 H 0.01 0.18 0.14 -0.55 8.25 8.04 1tuyB1 ILE 354 HA 0.01 0.22 1.22 -0.75 4.18 4.88 1tuyB1 ILE 354 HB -0.00 0.11 -0.08 -0.04 1.89 1.87 1tuyB1 ILE 354 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 1tuyB1 ILE 354 HG13 -0.00 -0.10 -0.05 -0.04 1.21 1.02 1tuyB1 ILE 354 HG23 0.01 0.00 -0.26 -0.04 0.93 0.64 1tuyB1 ILE 354 HD13 -0.03 0.02 -0.16 -0.04 0.88 0.67 1tuyB1 ASP 355 H 0.02 0.67 -0.03 -0.55 8.40 8.51 1tuyB1 ASP 355 HA 0.01 0.08 0.69 -0.75 4.63 4.65 1tuyB1 ASP 355 HB2 0.02 0.11 -0.08 -0.04 2.71 2.71 1tuyB1 ASP 355 HB3 0.02 0.06 0.11 -0.04 2.70 2.84 1tuyB1 ASP 356 H 0.00 0.29 0.15 -0.55 8.40 8.29 1tuyB1 ASP 356 HA -0.00 0.08 0.22 -0.75 4.63 4.18 1tuyB1 ASP 356 HB2 0.00 -0.02 0.13 -0.04 2.71 2.79 1tuyB1 ASP 356 HB3 0.00 0.03 -0.06 -0.04 2.70 2.63 1tuyB1 GLU 357 H 0.01 0.00 -0.53 -0.55 8.60 7.53 1tuyB1 GLU 357 HA 0.00 0.12 0.53 -0.75 4.29 4.19 1tuyB1 GLU 357 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1tuyB1 GLU 357 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 1tuyB1 GLU 357 HG2 0.00 -0.07 -0.02 -0.04 2.34 2.22 1tuyB1 GLU 357 HG3 0.01 0.04 -0.00 -0.04 2.34 2.34 1tuyB1 LYS 358 H 0.01 0.12 0.05 -0.55 8.42 8.05 1tuyB1 LYS 358 HA 0.01 0.03 0.39 -0.75 4.32 4.00 1tuyB1 LYS 358 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 1tuyB1 LYS 358 HB3 0.03 -0.00 -0.00 -0.04 1.79 1.78 1tuyB1 LYS 358 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1tuyB1 LYS 358 HG3 0.02 -0.08 0.10 -0.04 1.46 1.46 1tuyB1 LYS 358 HD2 0.04 0.26 0.08 -0.04 1.69 2.03 1tuyB1 LYS 358 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1tuyB1 LYS 358 HE2 0.03 0.03 0.05 -0.04 2.99 3.06 1tuyB1 LYS 358 HE3 0.02 -0.08 0.03 -0.04 2.99 2.93 1tuyB1 ASN 359 H 0.00 0.41 -0.50 -0.55 8.53 7.90 1tuyB1 ASN 359 HA -0.01 0.07 0.30 -0.75 4.76 4.36 1tuyB1 ASN 359 HB2 -0.01 -0.03 -0.13 -0.04 2.88 2.66 1tuyB1 ASN 359 HB3 -0.01 0.08 -0.08 -0.04 2.79 2.74 1tuyB1 ASN 359 HD21 -0.04 0.19 0.01 -0.04 7.03 7.15 1tuyB1 ASN 359 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.54 1tuyB1 LYS 360 H -0.00 0.39 -0.37 -0.55 8.42 7.88 1tuyB1 LYS 360 HA -0.01 -0.07 0.42 -0.75 4.32 3.91 1tuyB1 LYS 360 HB2 0.00 0.10 0.11 -0.04 1.87 2.04 1tuyB1 LYS 360 HB3 -0.00 -0.11 0.05 -0.04 1.79 1.69 1tuyB1 LYS 360 HG2 -0.00 -0.11 0.04 -0.04 1.46 1.34 1tuyB1 LYS 360 HG3 -0.00 0.40 0.24 -0.04 1.46 2.05 1tuyB1 LYS 360 HD2 0.00 -0.09 -0.05 -0.04 1.69 1.52 1tuyB1 LYS 360 HD3 0.00 0.02 0.12 -0.04 1.68 1.78 1tuyB1 LYS 360 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1tuyB1 LYS 360 HE3 -0.00 0.00 0.00 -0.04 2.99 2.96 1tuyB1 ILE 361 H 0.00 0.24 -0.26 -0.55 8.25 7.68 1tuyB1 ILE 361 HA 0.00 -0.08 0.32 -0.75 4.18 3.66 1tuyB1 ILE 361 HB 0.01 0.11 0.00 -0.04 1.89 1.97 1tuyB1 ILE 361 HG12 0.01 0.10 0.15 -0.04 1.49 1.72 1tuyB1 ILE 361 HG13 0.01 -0.07 0.03 -0.04 1.21 1.14 1tuyB1 ILE 361 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1tuyB1 ILE 361 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1tuyB1 ARG 362 H -0.00 0.09 0.19 -0.55 8.46 8.19 1tuyB1 ARG 362 HA -0.00 0.29 1.02 -0.75 4.34 4.89 1tuyB1 ARG 362 HB2 -0.01 0.10 0.04 -0.04 1.90 1.99 1tuyB1 ARG 362 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.80 1tuyB1 ARG 362 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.55 1tuyB1 ARG 362 HG3 -0.01 0.04 0.21 -0.04 1.67 1.86 1tuyB1 ARG 362 HD2 -0.01 0.04 0.08 -0.04 3.22 3.28 1tuyB1 ARG 362 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1tuyB1 GLY 363 H -0.00 0.31 0.13 -0.55 8.43 8.32 1tuyB1 GLY 363 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 1tuyB1 GLY 363 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 1tuyB1 GLN 364 H 0.01 0.21 -0.01 -0.55 8.47 8.13 1tuyB1 GLN 364 HA 0.01 -0.04 0.37 -0.75 4.36 3.94 1tuyB1 GLN 364 HB2 0.00 0.31 0.20 -0.04 2.15 2.62 1tuyB1 GLN 364 HB3 0.01 -0.04 -0.38 -0.04 2.02 1.57 1tuyB1 GLN 364 HG2 0.01 -0.03 -0.11 -0.04 2.40 2.23 1tuyB1 GLN 364 HG3 0.01 0.05 -0.48 -0.04 2.39 1.93 1tuyB1 GLN 364 HE21 0.00 -0.04 0.04 -0.04 6.97 6.94 1tuyB1 GLN 364 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1tuyB1 GLU 365 H 0.00 0.10 0.13 -0.55 8.60 8.29 1tuyB1 GLU 365 HA 0.01 0.41 0.73 -0.75 4.29 4.69 1tuyB1 GLU 365 HB2 -0.02 -0.06 0.22 -0.04 2.09 2.20 1tuyB1 GLU 365 HB3 -0.05 0.02 0.14 -0.04 1.99 2.06 1tuyB1 GLU 365 HG2 -0.06 0.02 -0.03 -0.04 2.34 2.23 1tuyB1 GLU 365 HG3 -0.01 -0.06 0.13 -0.04 2.34 2.35 1tuyB1 ILE 366 H 0.05 0.41 0.46 -0.55 8.25 8.63 1tuyB1 ILE 366 HA 0.02 0.17 0.88 -0.75 4.18 4.49 1tuyB1 ILE 366 HB 0.02 0.01 -0.28 -0.04 1.89 1.61 1tuyB1 ILE 366 HG12 0.06 -0.02 -0.26 -0.04 1.49 1.22 1tuyB1 ILE 366 HG13 0.03 -0.02 0.06 -0.04 1.21 1.25 1tuyB1 ILE 366 HG23 0.05 0.06 -0.04 -0.04 0.93 0.96 1tuyB1 ILE 366 HD13 0.02 0.03 -0.03 -0.04 0.88 0.87 1tuyB1 ASP 367 H 0.08 0.21 0.10 -0.55 8.40 8.25 1tuyB1 ASP 367 HA 0.39 0.15 0.78 -0.75 4.63 5.20 1tuyB1 ASP 367 HB2 0.26 0.04 0.06 -0.04 2.71 3.03 1tuyB1 ASP 367 HB3 0.14 0.02 0.25 -0.04 2.70 3.07 1tuyB1 ILE 368 H 0.13 0.38 0.09 -0.55 8.25 8.30 1tuyB1 ILE 368 HA 0.05 0.05 0.38 -0.75 4.18 3.91 1tuyB1 ILE 368 HB 0.02 -0.12 0.01 -0.04 1.89 1.76 1tuyB1 ILE 368 HG12 0.09 0.21 -0.01 -0.04 1.49 1.74 1tuyB1 ILE 368 HG13 0.04 -0.05 -0.23 -0.04 1.21 0.93 1tuyB1 ILE 368 HG23 0.04 0.04 -0.19 -0.04 0.93 0.78 1tuyB1 ILE 368 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1tuyB1 SER 369 H 0.06 0.11 -0.59 -0.55 8.46 7.51 1tuyB1 SER 369 HA 0.02 0.16 1.00 -0.75 4.49 4.91 1tuyB1 SER 369 HB2 -0.00 0.16 0.28 -0.04 3.95 4.34 1tuyB1 SER 369 HB3 -0.02 -0.15 0.22 -0.04 3.93 3.95 1tuyB1 THR 370 H 0.01 0.26 0.02 -0.55 8.28 8.03 1tuyB1 THR 370 HA 0.02 0.11 0.54 -0.75 4.39 4.31 1tuyB1 THR 370 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1tuyB1 THR 370 HG23 0.01 -0.01 -0.35 -0.04 1.22 0.83 1tuyB1 PRO 371 HA 0.02 0.21 0.50 -0.51 4.44 4.66 1tuyB1 PRO 371 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 1tuyB1 PRO 371 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 1tuyB1 PRO 371 HG2 0.01 0.01 0.02 -0.04 2.03 2.04 1tuyB1 PRO 371 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 1tuyB1 PRO 371 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 1tuyB1 PRO 371 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 1tuyB1 ASP 372 H 0.01 -0.04 -0.31 -0.55 8.40 7.52 1tuyB1 ASP 372 HA 0.01 0.26 0.75 -0.75 4.63 4.89 1tuyB1 ASP 372 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1tuyB1 ASP 372 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 1tuyB1 ALA 373 H 0.01 0.10 -0.40 -0.55 8.40 7.56 1tuyB1 ALA 373 HA 0.00 -0.06 0.38 -0.75 4.34 3.91 1tuyB1 ALA 373 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1tuyB1 LYS 374 H 0.00 0.04 0.23 -0.55 8.42 8.13 1tuyB1 LYS 374 HA 0.00 0.05 0.41 -0.75 4.32 4.02 1tuyB1 LYS 374 HB2 0.00 -0.08 0.22 -0.04 1.87 1.97 1tuyB1 LYS 374 HB3 -0.00 0.06 0.13 -0.04 1.79 1.93 1tuyB1 LYS 374 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1tuyB1 LYS 374 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1tuyB1 LYS 374 HD2 0.00 0.05 0.04 -0.04 1.69 1.74 1tuyB1 LYS 374 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 1tuyB1 LYS 374 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1tuyB1 LYS 374 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1tuyB1 VAL 375 H -0.01 0.47 0.08 -0.55 8.24 8.22 1tuyB1 VAL 375 HA -0.04 0.29 0.96 -0.75 4.13 4.59 1tuyB1 VAL 375 HB -0.02 -0.12 -0.07 -0.04 2.12 1.86 1tuyB1 VAL 375 HG13 -0.05 0.05 -0.32 -0.04 0.97 0.61 1tuyB1 VAL 375 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1tuyB1 ARG 376 H -0.12 0.52 0.30 -0.55 8.46 8.61 1tuyB1 ARG 376 HA -0.12 0.07 0.57 -0.75 4.34 4.10 1tuyB1 ARG 376 HB2 -0.61 -0.05 0.10 -0.04 1.90 1.30 1tuyB1 ARG 376 HB3 -0.43 -0.10 0.03 -0.04 1.80 1.25 1tuyB1 ARG 376 HG2 -0.04 0.15 0.12 -0.04 1.67 1.85 1tuyB1 ARG 376 HG3 0.08 0.00 0.02 -0.04 1.67 1.73 1tuyB1 ARG 376 HD2 0.07 0.03 -0.01 -0.04 3.22 3.27 1tuyB1 ARG 376 HD3 0.10 -0.09 -0.01 -0.04 3.22 3.18 1tuyB1 VAL 377 H -0.16 0.11 0.11 -0.55 8.24 7.75 1tuyB1 VAL 377 HA -0.17 0.22 1.09 -0.75 4.13 4.51 1tuyB1 VAL 377 HB 0.04 -0.10 0.03 -0.04 2.12 2.05 1tuyB1 VAL 377 HG13 0.25 -0.00 -0.17 -0.04 0.97 1.01 1tuyB1 VAL 377 HG23 0.01 0.03 -0.23 -0.04 0.95 0.73 1tuyB1 PHE 378 H -0.19 0.48 0.25 -0.55 8.34 8.32 1tuyB1 PHE 378 HA 0.06 0.19 0.98 -0.75 4.62 5.09 1tuyB1 PHE 378 HB2 0.04 -0.08 -0.01 -0.04 3.15 3.06 1tuyB1 PHE 378 HB3 0.03 0.01 -0.06 -0.04 3.06 3.00 1tuyB1 PHE 378 HD2 0.02 -0.05 -0.15 -0.04 7.28 7.06 1tuyB1 PHE 378 HE2 0.02 0.05 -0.13 -0.04 7.38 7.28 1tuyB1 PHE 378 HZ 0.01 0.14 -0.21 -0.04 7.32 7.22 1tuyB1 VAL 379 H 0.20 0.59 0.35 -0.55 8.24 8.83 1tuyB1 VAL 379 HA 0.19 0.18 1.06 -0.75 4.13 4.81 1tuyB1 VAL 379 HB 0.09 0.00 0.33 -0.04 2.12 2.50 1tuyB1 VAL 379 HG13 0.06 0.03 0.02 -0.04 0.97 1.05 1tuyB1 VAL 379 HG23 0.10 0.00 -0.07 -0.04 0.95 0.94 1tuyB1 ILE 380 H 0.11 0.28 0.06 -0.55 8.25 8.15 1tuyB1 ILE 380 HA 0.04 0.24 1.03 -0.75 4.18 4.73 1tuyB1 ILE 380 HB 0.05 -0.09 0.01 -0.04 1.89 1.82 1tuyB1 ILE 380 HG12 -0.03 0.07 -0.18 -0.04 1.49 1.32 1tuyB1 ILE 380 HG13 0.11 -0.10 -0.39 -0.04 1.21 0.79 1tuyB1 ILE 380 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.69 1tuyB1 ILE 380 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 1tuyB1 PRO 381 HA 0.02 -0.07 0.47 -0.51 4.44 4.36 1tuyB1 PRO 381 HB2 0.05 0.03 -0.04 -0.04 2.28 2.27 1tuyB1 PRO 381 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1tuyB1 PRO 381 HG2 0.02 0.05 -0.05 -0.04 2.03 2.01 1tuyB1 PRO 381 HG3 0.02 0.03 -0.05 -0.04 2.03 1.99 1tuyB1 PRO 381 HD2 0.04 0.10 0.16 -0.04 3.68 3.93 1tuyB1 PRO 381 HD3 0.03 0.39 0.08 -0.04 3.65 4.11 1tuyB1 THR 382 H -0.00 -0.01 0.20 -0.55 8.28 7.92 1tuyB1 THR 382 HA 0.18 0.22 0.67 -0.75 4.39 4.70 1tuyB1 THR 382 HB -0.04 -0.10 0.16 -0.04 4.32 4.30 1tuyB1 THR 382 HG23 -0.05 -0.03 -0.16 -0.04 1.22 0.94 1tuyB1 ASN 383 H -0.58 0.28 0.02 -0.55 8.53 7.71 1tuyB1 ASN 383 HA -0.13 0.19 0.85 -0.75 4.76 4.92 1tuyB1 ASN 383 HB2 -0.06 0.16 -0.04 -0.04 2.88 2.90 1tuyB1 ASN 383 HB3 -0.38 0.02 0.17 -0.04 2.79 2.56 1tuyB1 ASN 383 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.99 1tuyB1 ASN 383 HD22 0.00 0.12 -0.02 -0.04 7.74 7.80 1tuyB1 GLU 384 H -0.13 0.28 -0.07 -0.55 8.60 8.13 1tuyB1 GLU 384 HA -0.18 0.06 0.25 -0.75 4.29 3.66 1tuyB1 GLU 384 HB2 -0.06 0.04 0.06 -0.04 2.09 2.08 1tuyB1 GLU 384 HB3 -0.07 0.03 0.06 -0.04 1.99 1.96 1tuyB1 GLU 384 HG2 -0.04 0.06 -0.06 -0.04 2.34 2.26 1tuyB1 GLU 384 HG3 -0.07 0.01 -0.20 -0.04 2.34 2.05 1tuyB1 GLU 385 H -0.10 0.17 -0.07 -0.55 8.60 8.06 1tuyB1 GLU 385 HA -0.08 0.08 0.33 -0.75 4.29 3.86 1tuyB1 GLU 385 HB2 -0.07 0.01 -0.02 -0.04 2.09 1.97 1tuyB1 GLU 385 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.93 1tuyB1 GLU 385 HG2 -0.06 0.11 -0.06 -0.04 2.34 2.29 1tuyB1 GLU 385 HG3 -0.06 0.05 -0.05 -0.04 2.34 2.23 1tuyB1 LEU 386 H -0.14 0.08 -0.49 -0.55 8.37 7.28 1tuyB1 LEU 386 HA -0.05 0.09 0.35 -0.75 4.35 3.99 1tuyB1 LEU 386 HB2 -0.06 -0.00 0.00 -0.04 1.64 1.54 1tuyB1 LEU 386 HB3 -0.21 0.10 0.05 -0.04 1.64 1.55 1tuyB1 LEU 386 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 1tuyB1 LEU 386 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1tuyB1 LEU 386 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1tuyB1 ALA 387 H -0.25 0.37 -0.16 -0.55 8.40 7.81 1tuyB1 ALA 387 HA -0.05 0.10 0.46 -0.75 4.34 4.10 1tuyB1 ALA 387 HB3 -0.22 0.02 0.04 -0.04 1.41 1.20 1tuyB1 ILE 388 H -0.09 0.58 -0.08 -0.55 8.25 8.10 1tuyB1 ILE 388 HA -0.06 -0.01 0.29 -0.75 4.18 3.64 1tuyB1 ILE 388 HB -0.07 0.15 -0.06 -0.04 1.89 1.88 1tuyB1 ILE 388 HG12 -0.08 0.34 -0.05 -0.04 1.49 1.66 1tuyB1 ILE 388 HG13 -0.07 -0.02 -0.13 -0.04 1.21 0.95 1tuyB1 ILE 388 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.65 1tuyB1 ILE 388 HD13 -0.06 -0.04 -0.12 -0.04 0.88 0.62 1tuyB1 ALA 389 H -0.05 0.27 -0.57 -0.55 8.40 7.50 1tuyB1 ALA 389 HA -0.02 0.02 0.39 -0.75 4.34 3.97 1tuyB1 ALA 389 HB3 -0.02 0.06 0.01 -0.04 1.41 1.42 1tuyB1 ARG 390 H -0.01 0.55 -0.07 -0.55 8.46 8.38 1tuyB1 ARG 390 HA 0.01 0.06 0.34 -0.75 4.34 4.00 1tuyB1 ARG 390 HB2 0.04 0.04 0.15 -0.04 1.90 2.09 1tuyB1 ARG 390 HB3 0.04 -0.00 0.01 -0.04 1.80 1.80 1tuyB1 ARG 390 HG2 0.04 -0.02 0.03 -0.04 1.67 1.68 1tuyB1 ARG 390 HG3 0.06 0.22 0.09 -0.04 1.67 2.00 1tuyB1 ARG 390 HD2 0.12 -0.04 -0.01 -0.04 3.22 3.25 1tuyB1 ARG 390 HD3 0.06 0.03 -0.01 -0.04 3.22 3.25 1tuyB1 GLU 391 H -0.01 0.47 -0.26 -0.55 8.60 8.25 1tuyB1 GLU 391 HA 0.01 0.05 0.36 -0.75 4.29 3.95 1tuyB1 GLU 391 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1tuyB1 GLU 391 HB3 -0.03 -0.03 -0.14 -0.04 1.99 1.76 1tuyB1 GLU 391 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.35 1tuyB1 GLU 391 HG3 -0.02 -0.12 -0.06 -0.04 2.34 2.11 1tuyB1 THR 392 H -0.02 0.50 -0.17 -0.55 8.28 8.04 1tuyB1 THR 392 HA -0.02 -0.03 0.30 -0.75 4.39 3.89 1tuyB1 THR 392 HB -0.02 0.09 -0.01 -0.04 4.32 4.34 1tuyB1 THR 392 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 1tuyB1 LYS 393 H -0.00 0.42 -0.54 -0.55 8.42 7.75 1tuyB1 LYS 393 HA 0.00 0.05 0.37 -0.75 4.32 3.99 1tuyB1 LYS 393 HB2 0.00 -0.01 0.01 -0.04 1.87 1.84 1tuyB1 LYS 393 HB3 0.01 0.17 0.16 -0.04 1.79 2.08 1tuyB1 LYS 393 HG2 0.01 -0.01 -0.23 -0.04 1.46 1.19 1tuyB1 LYS 393 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.36 1tuyB1 LYS 393 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1tuyB1 LYS 393 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1tuyB1 LYS 393 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1tuyB1 LYS 393 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1tuyB1 GLU 394 H 0.01 0.62 0.07 -0.55 8.60 8.75 1tuyB1 GLU 394 HA 0.02 -0.01 0.36 -0.75 4.29 3.89 1tuyB1 GLU 394 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 1tuyB1 GLU 394 HB3 0.02 0.07 0.18 -0.04 1.99 2.23 1tuyB1 GLU 394 HG2 0.03 0.01 -0.25 -0.04 2.34 2.09 1tuyB1 GLU 394 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 1tuyB1 ILE 395 H 0.01 0.48 -0.34 -0.55 8.25 7.85 1tuyB1 ILE 395 HA 0.02 -0.01 0.38 -0.75 4.18 3.82 1tuyB1 ILE 395 HB 0.01 0.05 0.07 -0.04 1.89 1.98 1tuyB1 ILE 395 HG12 0.01 0.18 -0.02 -0.04 1.49 1.62 1tuyB1 ILE 395 HG13 0.01 -0.04 -0.10 -0.04 1.21 1.03 1tuyB1 ILE 395 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1tuyB1 ILE 395 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.80 1tuyB1 VAL 396 H 0.01 0.50 0.02 -0.55 8.24 8.22 1tuyB1 VAL 396 HA 0.01 -0.05 0.32 -0.75 4.13 3.66 1tuyB1 VAL 396 HB 0.01 0.06 0.18 -0.04 2.12 2.32 1tuyB1 VAL 396 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1tuyB1 VAL 396 HG23 0.01 -0.01 0.07 -0.04 0.95 0.97 1tuyB1 GLU 397 H 0.01 0.65 -0.45 -0.55 8.60 8.27 1tuyB1 GLU 397 HA 0.01 0.00 0.45 -0.75 4.29 4.00 1tuyB1 GLU 397 HB2 0.01 0.18 -0.02 -0.04 2.09 2.22 1tuyB1 GLU 397 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1tuyB1 GLU 397 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.21 1tuyB1 GLU 397 HG3 0.01 0.00 0.01 -0.04 2.34 2.31 1tuyB1 THR 398 H 0.02 0.48 0.05 -0.55 8.28 8.27 1tuyB1 THR 398 HA 0.02 -0.03 0.19 -0.75 4.39 3.82 1tuyB1 THR 398 HB 0.02 -0.09 0.08 -0.04 4.32 4.30 1tuyB1 THR 398 HG23 0.02 -0.00 0.08 -0.04 1.22 1.27