============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 3 0.840 37.184 -11.407 46.330 -99.200 -91.000 TYR 11 0.840 19.498 -5.619 39.625 -99.200 -91.000 HIS 20 0.900 21.736 -17.805 41.565 -99.200 -91.000 PHE 56 1.000 26.903 2.375 38.314 -99.200 -91.000 PHE 69 1.000 42.806 14.722 30.403 -99.200 -91.000 HIS 82 0.900 39.887 4.222 38.602 -99.200 -91.000 PHE 93 1.000 38.253 7.961 34.059 -99.200 -91.000 TYR 115 0.840 45.122 6.167 34.837 -99.200 -91.000 TYR 119 0.840 46.911 2.480 38.153 -99.200 -91.000 HIS 127 0.900 34.211 12.143 24.281 -99.200 -91.000 TYR 132 0.840 39.692 18.481 14.472 -99.200 -91.000 HIS 141 0.900 33.513 22.451 23.432 -99.200 -91.000 PHE 145 1.000 43.190 27.325 21.506 -99.200 -91.000 HIS 178 0.900 39.899 15.394 7.678 -99.200 -91.000 HIS 193 0.900 29.561 20.844 22.038 -99.200 -91.000 TYR 198 0.840 16.772 12.842 8.157 -99.200 -91.000 PHE 205 1.000 23.942 9.609 12.025 -99.200 -91.000 PHE 211 1.000 28.157 7.587 22.088 -99.200 -91.000 HIS 214 0.900 26.751 17.283 24.741 -99.200 -91.000 PHE 216 1.000 16.158 15.898 23.016 -99.200 -91.000 TYR 234 0.840 14.639 10.878 18.983 -99.200 -91.000 TYR 240 0.840 25.692 1.913 20.760 -99.200 -91.000 PHE 248 1.000 19.645 20.590 37.842 -99.200 -91.000 HIS 249 0.900 23.503 19.363 31.453 -99.200 -91.000 TYR 252 0.840 14.668 13.691 35.357 -99.200 -91.000 HIS 259 0.900 14.560 2.913 27.540 -99.200 -91.000 TYR 282 0.840 34.847 30.175 43.139 -99.200 -91.000 PHE 283 1.000 33.859 24.098 37.701 -99.200 -91.000 PHE 285 1.000 33.456 23.999 31.923 -99.200 -91.000 TYR 291 0.840 29.090 32.097 41.316 -99.200 -91.000 TYR 292 0.840 28.199 21.422 43.287 -99.200 -91.000 HIS 321 0.900 13.123 12.146 39.763 -99.200 -91.000 TYR 336 0.840 21.619 -0.933 26.819 -99.200 -91.000 PHE 361 1.000 22.922 -0.342 42.752 -99.200 -91.000 PHE 365 1.000 18.899 3.639 42.916 -99.200 -91.000 TYR 376 0.840 34.551 -5.448 48.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iv8B1 ALA 0 HA 0.03 -0.11 0.23 -0.75 4.34 3.73 3iv8B1 ALA 0 HB3 0.03 -0.01 0.07 -0.04 1.41 1.45 3iv8B1 MET 1 H 0.04 -0.00 0.14 -0.55 8.47 8.10 3iv8B1 MET 1 HA 0.06 0.13 0.71 -0.75 4.52 4.67 3iv8B1 MET 1 HB2 0.02 -0.09 0.10 -0.04 2.15 2.14 3iv8B1 MET 1 HB3 -0.01 0.06 0.11 -0.04 2.03 2.15 3iv8B1 MET 1 HG2 -0.00 0.00 0.12 -0.04 2.63 2.70 3iv8B1 MET 1 HG3 0.01 -0.06 0.08 -0.04 2.56 2.55 3iv8B1 MET 1 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 3iv8B1 TYR 2 H -0.10 0.52 0.42 -0.55 8.29 8.58 3iv8B1 TYR 2 HA -0.02 0.08 0.51 -0.75 4.56 4.38 3iv8B1 TYR 2 HB2 -0.05 0.15 0.18 -0.04 3.06 3.31 3iv8B1 TYR 2 HB3 -0.03 0.07 -0.01 -0.04 2.98 2.98 3iv8B1 TYR 2 HD2 -0.04 0.06 -0.15 -0.04 7.15 6.98 3iv8B1 TYR 2 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.81 3iv8B1 ALA 3 H 0.12 0.60 0.31 -0.55 8.40 8.88 3iv8B1 ALA 3 HA -0.12 0.35 1.16 -0.75 4.34 4.98 3iv8B1 ALA 3 HB3 -0.02 -0.02 -0.16 -0.04 1.41 1.18 3iv8B1 LEU 4 H -0.04 0.60 0.38 -0.55 8.37 8.76 3iv8B1 LEU 4 HA 0.02 0.23 0.98 -0.75 4.35 4.83 3iv8B1 LEU 4 HB2 0.01 -0.10 0.08 -0.04 1.64 1.60 3iv8B1 LEU 4 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 3iv8B1 LEU 4 HG 0.02 -0.01 -0.15 -0.04 1.64 1.45 3iv8B1 LEU 4 HD13 0.07 -0.00 -0.14 -0.04 0.93 0.81 3iv8B1 LEU 4 HD23 0.15 0.01 -0.11 -0.04 0.89 0.90 3iv8B1 THR 5 H 0.00 0.71 0.32 -0.55 8.28 8.76 3iv8B1 THR 5 HA -0.00 0.26 1.00 -0.75 4.39 4.90 3iv8B1 THR 5 HB -0.01 -0.06 -0.17 -0.04 4.32 4.04 3iv8B1 THR 5 HG23 -0.01 -0.07 0.04 -0.04 1.22 1.14 3iv8B1 ASN 6 H -0.01 0.22 0.17 -0.55 8.53 8.37 3iv8B1 ASN 6 HA -0.01 0.05 0.40 -0.75 4.76 4.45 3iv8B1 ASN 6 HB2 -0.01 0.09 0.00 -0.04 2.88 2.92 3iv8B1 ASN 6 HB3 -0.01 -0.17 0.16 -0.04 2.79 2.73 3iv8B1 ASN 6 HD21 -0.01 0.12 0.01 -0.04 7.03 7.11 3iv8B1 ASN 6 HD22 -0.01 -0.06 0.10 -0.04 7.74 7.73 3iv8B1 CYS 7 H -0.01 0.24 0.09 -0.55 8.50 8.27 3iv8B1 CYS 7 HA -0.04 0.19 0.50 -0.75 4.58 4.48 3iv8B1 CYS 7 HB2 -0.03 0.14 -0.14 -0.04 2.97 2.90 3iv8B1 CYS 7 HB3 -0.02 0.04 -0.35 -0.04 2.97 2.61 3iv8B1 LYS 8 H -0.06 0.59 0.19 -0.55 8.42 8.59 3iv8B1 LYS 8 HA -0.10 0.23 0.89 -0.75 4.32 4.58 3iv8B1 LYS 8 HB2 -0.06 0.02 0.02 -0.04 1.87 1.81 3iv8B1 LYS 8 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.79 3iv8B1 LYS 8 HG2 -0.37 -0.04 -0.14 -0.04 1.46 0.87 3iv8B1 LYS 8 HG3 -0.25 0.01 -0.12 -0.04 1.46 1.06 3iv8B1 LYS 8 HD2 -0.09 -0.02 -0.08 -0.04 1.69 1.46 3iv8B1 LYS 8 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.59 3iv8B1 LYS 8 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.95 3iv8B1 LYS 8 HE3 -0.10 -0.02 -0.09 -0.04 2.99 2.74 3iv8B1 ILE 9 H -0.18 0.51 0.26 -0.55 8.25 8.29 3iv8B1 ILE 9 HA -0.02 0.28 1.02 -0.75 4.18 4.72 3iv8B1 ILE 9 HB -0.09 -0.08 0.10 -0.04 1.89 1.78 3iv8B1 ILE 9 HG12 -0.00 0.02 -0.28 -0.04 1.49 1.19 3iv8B1 ILE 9 HG13 -0.03 -0.06 -0.65 -0.04 1.21 0.43 3iv8B1 ILE 9 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.65 3iv8B1 ILE 9 HD13 0.02 0.05 -0.31 -0.04 0.88 0.60 3iv8B1 TYR 10 H 0.20 0.90 0.34 -0.55 8.29 9.18 3iv8B1 TYR 10 HA 0.00 0.09 0.89 -0.75 4.56 4.79 3iv8B1 TYR 10 HB2 0.07 0.15 0.24 -0.04 3.06 3.49 3iv8B1 TYR 10 HB3 0.06 -0.04 0.10 -0.04 2.98 3.07 3iv8B1 TYR 10 HD2 0.01 0.06 -0.06 -0.04 7.15 7.12 3iv8B1 TYR 10 HE2 -0.03 -0.04 -0.08 -0.04 6.85 6.66 3iv8B1 THR 11 H -0.00 0.68 0.34 -0.55 8.28 8.74 3iv8B1 THR 11 HA 0.04 0.07 0.34 -0.75 4.39 4.09 3iv8B1 THR 11 HB 0.01 0.20 0.16 -0.04 4.32 4.66 3iv8B1 THR 11 HG23 -0.04 0.05 0.04 -0.04 1.22 1.23 3iv8B1 GLY 12 H 0.09 0.05 -0.28 -0.55 8.43 7.75 3iv8B1 GLY 12 HA2 0.06 0.03 0.38 -0.51 4.01 3.97 3iv8B1 GLY 12 HA3 0.05 0.32 0.95 -0.51 4.01 4.83 3iv8B1 ASN 13 H 0.04 -0.01 -0.15 -0.55 8.53 7.86 3iv8B1 ASN 13 HA 0.05 0.25 0.90 -0.75 4.76 5.21 3iv8B1 ASN 13 HB2 0.02 -0.02 -0.02 -0.04 2.88 2.82 3iv8B1 ASN 13 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.74 3iv8B1 ASN 13 HD21 0.03 0.05 -0.07 -0.04 7.03 7.00 3iv8B1 ASN 13 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.64 3iv8B1 ASP 14 H 0.01 0.00 0.19 -0.55 8.40 8.06 3iv8B1 ASP 14 HA -0.02 0.18 0.80 -0.75 4.63 4.85 3iv8B1 ASP 14 HB2 -0.06 -0.04 -0.06 -0.04 2.71 2.51 3iv8B1 ASP 14 HB3 -0.07 0.06 -0.04 -0.04 2.70 2.60 3iv8B1 VAL 15 H -0.09 0.24 0.16 -0.55 8.24 8.00 3iv8B1 VAL 15 HA -0.31 0.40 1.12 -0.75 4.13 4.59 3iv8B1 VAL 15 HB -0.77 0.02 -0.01 -0.04 2.12 1.32 3iv8B1 VAL 15 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.83 3iv8B1 VAL 15 HG23 -0.15 -0.00 -0.05 -0.04 0.95 0.71 3iv8B1 LEU 16 H -0.26 0.52 0.26 -0.55 8.37 8.34 3iv8B1 LEU 16 HA -0.22 0.15 0.91 -0.75 4.35 4.44 3iv8B1 LEU 16 HB2 -0.23 0.04 0.13 -0.04 1.64 1.54 3iv8B1 LEU 16 HB3 -0.44 0.01 -0.11 -0.04 1.64 1.07 3iv8B1 LEU 16 HG -1.02 0.04 -0.09 -0.04 1.64 0.54 3iv8B1 LEU 16 HD13 -0.21 -0.01 -0.27 -0.04 0.93 0.40 3iv8B1 LEU 16 HD23 -0.20 0.01 -0.10 -0.04 0.89 0.56 3iv8B1 VAL 17 H -0.09 0.21 0.19 -0.55 8.24 8.00 3iv8B1 VAL 17 HA -0.04 0.19 0.91 -0.75 4.13 4.44 3iv8B1 VAL 17 HB -0.01 0.00 0.08 -0.04 2.12 2.15 3iv8B1 VAL 17 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 3iv8B1 VAL 17 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 3iv8B1 LYS 18 H 0.02 0.18 0.20 -0.55 8.42 8.26 3iv8B1 LYS 18 HA 0.02 0.00 0.40 -0.75 4.32 3.99 3iv8B1 LYS 18 HB2 0.06 0.07 -0.48 -0.04 1.87 1.48 3iv8B1 LYS 18 HB3 0.01 -0.05 0.31 -0.04 1.79 2.02 3iv8B1 LYS 18 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 3iv8B1 LYS 18 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.51 3iv8B1 LYS 18 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 3iv8B1 LYS 18 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.55 3iv8B1 LYS 18 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3iv8B1 LYS 18 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 3iv8B1 HIS 19 H 0.11 0.14 -0.16 -0.55 8.41 7.96 3iv8B1 HIS 19 HA -0.02 0.11 1.06 -0.75 4.63 5.02 3iv8B1 HIS 19 HB2 -0.04 -0.05 -0.22 -0.04 3.26 2.92 3iv8B1 HIS 19 HB3 -0.03 0.05 -0.01 -0.04 3.20 3.17 3iv8B1 HIS 19 HD2 -0.02 0.01 -0.37 -0.04 6.97 6.54 3iv8B1 HIS 19 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 3iv8B1 ALA 20 H 0.06 0.56 0.25 -0.55 8.40 8.72 3iv8B1 ALA 20 HA 0.02 0.21 0.84 -0.75 4.34 4.65 3iv8B1 ALA 20 HB3 -0.02 0.00 -0.14 -0.04 1.41 1.21 3iv8B1 VAL 21 H -0.01 0.47 0.27 -0.55 8.24 8.43 3iv8B1 VAL 21 HA -0.01 0.30 1.15 -0.75 4.13 4.82 3iv8B1 VAL 21 HB -0.02 -0.07 0.07 -0.04 2.12 2.06 3iv8B1 VAL 21 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.71 3iv8B1 VAL 21 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.72 3iv8B1 ILE 22 H -0.04 0.79 0.30 -0.55 8.25 8.75 3iv8B1 ILE 22 HA -0.12 0.24 1.13 -0.75 4.18 4.68 3iv8B1 ILE 22 HB -0.05 -0.14 0.12 -0.04 1.89 1.78 3iv8B1 ILE 22 HG12 -0.04 0.02 -0.22 -0.04 1.49 1.20 3iv8B1 ILE 22 HG13 -0.03 -0.02 -0.28 -0.04 1.21 0.84 3iv8B1 ILE 22 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.65 3iv8B1 ILE 22 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 3iv8B1 ILE 23 H -0.33 1.01 0.51 -0.55 8.25 8.89 3iv8B1 ILE 23 HA -0.15 0.15 0.99 -0.75 4.18 4.41 3iv8B1 ILE 23 HB -1.11 0.04 0.11 -0.04 1.89 0.89 3iv8B1 ILE 23 HG12 -0.13 0.03 -0.13 -0.04 1.49 1.22 3iv8B1 ILE 23 HG13 -0.23 -0.13 -0.37 -0.04 1.21 0.43 3iv8B1 ILE 23 HG23 -0.12 0.03 -0.07 -0.04 0.93 0.74 3iv8B1 ILE 23 HD13 -0.17 -0.00 -0.16 -0.04 0.88 0.51 3iv8B1 ASN 24 H -0.06 0.67 0.17 -0.55 8.53 8.76 3iv8B1 ASN 24 HA -0.01 0.10 0.81 -0.75 4.76 4.91 3iv8B1 ASN 24 HB2 -0.03 -0.01 -0.27 -0.04 2.88 2.53 3iv8B1 ASN 24 HB3 -0.02 -0.03 -0.00 -0.04 2.79 2.70 3iv8B1 ASN 24 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.93 3iv8B1 ASN 24 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 3iv8B1 GLY 25 H 0.05 0.24 0.07 -0.55 8.43 8.24 3iv8B1 GLY 25 HA2 0.05 0.11 0.34 -0.51 4.01 4.00 3iv8B1 GLY 25 HA3 0.03 0.00 0.59 -0.51 4.01 4.11 3iv8B1 ASP 26 H 0.02 0.11 0.18 -0.55 8.40 8.16 3iv8B1 ASP 26 HA 0.04 0.31 0.19 -0.75 4.63 4.42 3iv8B1 ASP 26 HB2 0.03 -0.03 0.14 -0.04 2.71 2.80 3iv8B1 ASP 26 HB3 0.02 0.02 0.08 -0.04 2.70 2.79 3iv8B1 LYS 27 H 0.01 0.39 -0.51 -0.55 8.42 7.76 3iv8B1 LYS 27 HA 0.00 0.16 0.83 -0.75 4.32 4.55 3iv8B1 LYS 27 HB2 -0.00 0.09 -0.05 -0.04 1.87 1.86 3iv8B1 LYS 27 HB3 -0.00 -0.05 -0.07 -0.04 1.79 1.63 3iv8B1 LYS 27 HG2 0.01 0.09 -0.37 -0.04 1.46 1.15 3iv8B1 LYS 27 HG3 0.01 -0.11 -0.30 -0.04 1.46 1.02 3iv8B1 LYS 27 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.54 3iv8B1 LYS 27 HD3 0.00 0.07 -0.15 -0.04 1.68 1.56 3iv8B1 LYS 27 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.84 3iv8B1 LYS 27 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.85 3iv8B1 ILE 28 H -0.01 0.41 0.14 -0.55 8.25 8.24 3iv8B1 ILE 28 HA -0.04 0.15 0.88 -0.75 4.18 4.41 3iv8B1 ILE 28 HB -0.00 0.08 0.13 -0.04 1.89 2.06 3iv8B1 ILE 28 HG12 -0.01 -0.07 -0.15 -0.04 1.49 1.21 3iv8B1 ILE 28 HG13 -0.01 -0.09 -0.29 -0.04 1.21 0.79 3iv8B1 ILE 28 HG23 -0.01 -0.04 -0.39 -0.04 0.93 0.45 3iv8B1 ILE 28 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 3iv8B1 GLU 29 H -0.05 0.53 0.23 -0.55 8.60 8.77 3iv8B1 GLU 29 HA -0.02 0.04 0.40 -0.75 4.29 3.96 3iv8B1 GLU 29 HB2 -0.04 0.05 -0.14 -0.04 2.09 1.92 3iv8B1 GLU 29 HB3 -0.02 -0.01 -0.15 -0.04 1.99 1.76 3iv8B1 GLU 29 HG2 -0.02 -0.00 -0.12 -0.04 2.34 2.15 3iv8B1 GLU 29 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.16 3iv8B1 ALA 30 H -0.03 0.35 0.13 -0.55 8.40 8.30 3iv8B1 ALA 30 HA -0.00 0.07 0.53 -0.75 4.34 4.18 3iv8B1 ALA 30 HB3 -0.01 0.06 -0.17 -0.04 1.41 1.25 3iv8B1 VAL 31 H 0.01 0.25 0.16 -0.55 8.24 8.11 3iv8B1 VAL 31 HA 0.03 0.34 0.89 -0.75 4.13 4.63 3iv8B1 VAL 31 HB 0.03 -0.03 0.14 -0.04 2.12 2.22 3iv8B1 VAL 31 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 3iv8B1 VAL 31 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 3iv8B1 CYS 32 H 0.04 0.45 0.20 -0.55 8.50 8.65 3iv8B1 CYS 32 HA 0.03 0.15 0.73 -0.75 4.58 4.73 3iv8B1 CYS 32 HB2 -0.05 0.04 0.02 -0.04 2.97 2.94 3iv8B1 CYS 32 HB3 -0.01 0.03 -0.22 -0.04 2.97 2.73 3iv8B1 PRO 33 HA -0.96 0.20 0.68 -0.51 4.44 3.85 3iv8B1 PRO 33 HB2 -0.17 -0.13 -0.00 -0.04 2.28 1.93 3iv8B1 PRO 33 HB3 -0.29 0.08 0.17 -0.04 2.02 1.95 3iv8B1 PRO 33 HG2 -0.11 0.05 0.08 -0.04 2.03 2.01 3iv8B1 PRO 33 HG3 -0.19 0.08 0.09 -0.04 2.03 1.96 3iv8B1 PRO 33 HD2 -0.09 0.12 0.21 -0.04 3.68 3.87 3iv8B1 PRO 33 HD3 -0.07 0.16 0.14 -0.04 3.65 3.84 3iv8B1 ILE 34 H -0.18 0.61 0.28 -0.55 8.25 8.41 3iv8B1 ILE 34 HA -0.07 0.11 0.24 -0.75 4.18 3.71 3iv8B1 ILE 34 HB -0.04 -0.01 -0.13 -0.04 1.89 1.66 3iv8B1 ILE 34 HG12 -0.03 0.05 -0.11 -0.04 1.49 1.35 3iv8B1 ILE 34 HG13 -0.03 0.00 -0.07 -0.04 1.21 1.08 3iv8B1 ILE 34 HG23 -0.05 0.03 0.03 -0.04 0.93 0.90 3iv8B1 ILE 34 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 3iv8B1 GLU 35 H -0.09 0.08 -0.18 -0.55 8.60 7.87 3iv8B1 GLU 35 HA -0.04 0.09 0.28 -0.75 4.29 3.86 3iv8B1 GLU 35 HB2 -0.05 0.01 -0.06 -0.04 2.09 1.95 3iv8B1 GLU 35 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 3iv8B1 GLU 35 HG2 -0.03 0.03 0.02 -0.04 2.34 2.31 3iv8B1 GLU 35 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.27 3iv8B1 SER 36 H -0.07 0.23 -0.59 -0.55 8.46 7.48 3iv8B1 SER 36 HA -0.03 0.09 0.40 -0.75 4.49 4.19 3iv8B1 SER 36 HB2 -0.05 0.07 -0.09 -0.04 3.95 3.84 3iv8B1 SER 36 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.91 3iv8B1 LEU 37 H -0.04 0.35 -0.60 -0.55 8.37 7.53 3iv8B1 LEU 37 HA -0.03 0.08 0.44 -0.75 4.35 4.09 3iv8B1 LEU 37 HB2 -0.03 0.14 0.04 -0.04 1.64 1.75 3iv8B1 LEU 37 HB3 -0.02 0.04 -0.17 -0.04 1.64 1.46 3iv8B1 LEU 37 HG -0.04 0.02 -0.11 -0.04 1.64 1.47 3iv8B1 LEU 37 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3iv8B1 LEU 37 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 3iv8B1 PRO 38 HA -0.01 -0.02 0.45 -0.51 4.44 4.35 3iv8B1 PRO 38 HB2 -0.01 -0.04 -0.03 -0.04 2.28 2.17 3iv8B1 PRO 38 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 3iv8B1 PRO 38 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 3iv8B1 PRO 38 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 3iv8B1 PRO 38 HD2 -0.02 0.05 0.20 -0.04 3.68 3.88 3iv8B1 PRO 38 HD3 -0.02 0.25 0.14 -0.04 3.65 3.98 3iv8B1 SER 39 H -0.01 0.11 0.18 -0.55 8.46 8.19 3iv8B1 SER 39 HA -0.01 0.12 0.38 -0.75 4.49 4.23 3iv8B1 SER 39 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 3iv8B1 SER 39 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 3iv8B1 GLU 40 H -0.00 -0.03 -0.60 -0.55 8.60 7.41 3iv8B1 GLU 40 HA -0.00 0.23 0.67 -0.75 4.29 4.43 3iv8B1 GLU 40 HB2 -0.00 -0.05 0.01 -0.04 2.09 2.01 3iv8B1 GLU 40 HB3 -0.00 0.02 0.13 -0.04 1.99 2.10 3iv8B1 GLU 40 HG2 -0.00 -0.07 -0.24 -0.04 2.34 1.98 3iv8B1 GLU 40 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 3iv8B1 MET 41 H -0.00 0.56 -0.30 -0.55 8.47 8.18 3iv8B1 MET 41 HA 0.01 0.08 0.65 -0.75 4.52 4.50 3iv8B1 MET 41 HB2 -0.00 -0.08 -0.06 -0.04 2.15 1.97 3iv8B1 MET 41 HB3 -0.00 0.18 -0.03 -0.04 2.03 2.14 3iv8B1 MET 41 HG2 -0.00 -0.05 -0.21 -0.04 2.63 2.32 3iv8B1 MET 41 HG3 0.02 0.05 -0.51 -0.04 2.56 2.08 3iv8B1 MET 41 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 3iv8B1 ASN 42 H 0.03 0.23 0.14 -0.55 8.53 8.38 3iv8B1 ASN 42 HA 0.01 0.04 0.52 -0.75 4.76 4.58 3iv8B1 ASN 42 HB2 0.02 0.04 0.16 -0.04 2.88 3.06 3iv8B1 ASN 42 HB3 0.04 0.02 0.16 -0.04 2.79 2.97 3iv8B1 ASN 42 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.90 3iv8B1 ASN 42 HD22 -0.03 0.06 -0.27 -0.04 7.74 7.46 3iv8B1 VAL 43 H -0.00 0.15 0.22 -0.55 8.24 8.06 3iv8B1 VAL 43 HA 0.03 0.18 0.66 -0.75 4.13 4.26 3iv8B1 VAL 43 HB -0.00 -0.02 -0.09 -0.04 2.12 1.97 3iv8B1 VAL 43 HG13 -0.00 0.04 0.01 -0.04 0.97 0.98 3iv8B1 VAL 43 HG23 -0.02 -0.04 -0.24 -0.04 0.95 0.62 3iv8B1 VAL 44 H 0.03 0.90 0.41 -0.55 8.24 9.03 3iv8B1 VAL 44 HA -0.10 0.14 0.94 -0.75 4.13 4.35 3iv8B1 VAL 44 HB -0.07 -0.06 0.14 -0.04 2.12 2.09 3iv8B1 VAL 44 HG13 -0.42 0.01 -0.14 -0.04 0.97 0.37 3iv8B1 VAL 44 HG23 -0.25 0.02 -0.09 -0.04 0.95 0.59 3iv8B1 ASP 45 H -0.05 0.20 0.09 -0.55 8.40 8.09 3iv8B1 ASP 45 HA -0.01 0.06 0.54 -0.75 4.63 4.46 3iv8B1 ASP 45 HB2 -0.02 0.06 0.05 -0.04 2.71 2.76 3iv8B1 ASP 45 HB3 -0.02 0.04 0.13 -0.04 2.70 2.81 3iv8B1 LEU 46 H -0.00 0.37 0.27 -0.55 8.37 8.45 3iv8B1 LEU 46 HA 0.03 0.23 0.85 -0.75 4.35 4.71 3iv8B1 LEU 46 HB2 0.00 0.22 -0.02 -0.04 1.64 1.80 3iv8B1 LEU 46 HB3 0.01 -0.10 0.11 -0.04 1.64 1.62 3iv8B1 LEU 46 HG 0.02 0.07 -0.18 -0.04 1.64 1.51 3iv8B1 LEU 46 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.71 3iv8B1 LEU 46 HD23 0.12 0.03 -0.20 -0.04 0.89 0.79 3iv8B1 ASN 47 H -0.00 0.03 -0.04 -0.55 8.53 7.97 3iv8B1 ASN 47 HA -0.01 0.00 0.33 -0.75 4.76 4.33 3iv8B1 ASN 47 HB2 0.00 0.00 -0.19 -0.04 2.88 2.65 3iv8B1 ASN 47 HB3 -0.00 0.00 -0.08 -0.04 2.79 2.67 3iv8B1 ASN 47 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 3iv8B1 ASN 47 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 3iv8B1 GLY 48 H -0.02 0.46 -0.13 -0.55 8.43 8.20 3iv8B1 GLY 48 HA2 -0.03 -0.09 0.10 -0.51 4.01 3.49 3iv8B1 GLY 48 HA3 -0.02 0.01 0.40 -0.51 4.01 3.88 3iv8B1 ALA 49 H -0.04 0.50 -0.04 -0.55 8.40 8.27 3iv8B1 ALA 49 HA -0.11 0.02 0.57 -0.75 4.34 4.06 3iv8B1 ALA 49 HB3 -0.08 0.00 -0.02 -0.04 1.41 1.28 3iv8B1 ASN 50 H -0.42 0.65 0.37 -0.55 8.53 8.58 3iv8B1 ASN 50 HA -0.13 0.12 0.96 -0.75 4.76 4.96 3iv8B1 ASN 50 HB2 -1.64 0.08 0.16 -0.04 2.88 1.44 3iv8B1 ASN 50 HB3 -0.31 -0.01 0.02 -0.04 2.79 2.45 3iv8B1 ASN 50 HD21 -0.21 -0.06 -0.09 -0.04 7.03 6.63 3iv8B1 ASN 50 HD22 -0.73 0.15 -0.09 -0.04 7.74 7.02 3iv8B1 LEU 51 H 0.02 0.73 0.43 -0.55 8.37 9.00 3iv8B1 LEU 51 HA 0.00 0.37 1.15 -0.75 4.35 5.12 3iv8B1 LEU 51 HB2 0.00 -0.03 -0.19 -0.04 1.64 1.38 3iv8B1 LEU 51 HB3 0.02 -0.08 0.02 -0.04 1.64 1.57 3iv8B1 LEU 51 HG 0.04 0.02 -0.32 -0.04 1.64 1.34 3iv8B1 LEU 51 HD13 0.04 0.05 -0.17 -0.04 0.93 0.81 3iv8B1 LEU 51 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.65 3iv8B1 SER 52 H 0.10 0.61 0.33 -0.55 8.46 8.95 3iv8B1 SER 52 HA 0.14 0.20 0.70 -0.75 4.49 4.77 3iv8B1 SER 52 HB2 0.19 0.07 0.12 -0.04 3.95 4.29 3iv8B1 SER 52 HB3 0.27 -0.12 -0.16 -0.04 3.93 3.87 3iv8B1 PRO 53 HA 0.03 0.17 0.60 -0.51 4.44 4.73 3iv8B1 PRO 53 HB2 0.08 0.08 -0.10 -0.04 2.28 2.30 3iv8B1 PRO 53 HB3 0.05 -0.06 -0.01 -0.04 2.02 1.96 3iv8B1 PRO 53 HG2 0.07 0.16 -0.15 -0.04 2.03 2.07 3iv8B1 PRO 53 HG3 0.06 -0.12 -0.25 -0.04 2.03 1.67 3iv8B1 PRO 53 HD2 0.12 0.07 0.16 -0.04 3.68 3.99 3iv8B1 PRO 53 HD3 0.09 0.15 0.13 -0.04 3.65 3.97 3iv8B1 GLY 54 H -0.02 0.45 -0.07 -0.55 8.43 8.25 3iv8B1 GLY 54 HA2 -0.30 0.09 0.37 -0.51 4.01 3.66 3iv8B1 GLY 54 HA3 -0.08 -0.01 0.15 -0.51 4.01 3.57 3iv8B1 PHE 55 H -0.39 0.50 0.28 -0.55 8.34 8.18 3iv8B1 PHE 55 HA 0.01 0.29 0.64 -0.75 4.62 4.81 3iv8B1 PHE 55 HB2 -0.01 -0.18 -0.08 -0.04 3.15 2.83 3iv8B1 PHE 55 HB3 -0.01 0.07 -0.00 -0.04 3.06 3.07 3iv8B1 PHE 55 HD2 -0.04 0.01 -0.21 -0.04 7.28 7.00 3iv8B1 PHE 55 HE2 -0.10 -0.02 -0.06 -0.04 7.38 7.16 3iv8B1 PHE 55 HZ -0.44 -0.06 -0.08 -0.04 7.32 6.70 3iv8B1 ILE 56 H 0.16 0.66 0.35 -0.55 8.25 8.87 3iv8B1 ILE 56 HA 0.12 0.29 0.76 -0.75 4.18 4.60 3iv8B1 ILE 56 HB 0.08 0.04 0.09 -0.04 1.89 2.05 3iv8B1 ILE 56 HG12 0.07 -0.01 -0.19 -0.04 1.49 1.32 3iv8B1 ILE 56 HG13 0.09 0.10 -0.09 -0.04 1.21 1.27 3iv8B1 ILE 56 HG23 0.04 -0.03 -0.36 -0.04 0.93 0.54 3iv8B1 ILE 56 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 3iv8B1 ASP 57 H 0.15 0.54 0.24 -0.55 8.40 8.78 3iv8B1 ASP 57 HA 0.08 0.21 0.87 -0.75 4.63 5.03 3iv8B1 ASP 57 HB2 0.07 0.05 -0.02 -0.04 2.71 2.77 3iv8B1 ASP 57 HB3 0.12 0.04 0.19 -0.04 2.70 3.01 3iv8B1 LEU 58 H 0.07 0.31 0.07 -0.55 8.37 8.27 3iv8B1 LEU 58 HA 0.00 0.11 0.28 -0.75 4.35 3.99 3iv8B1 LEU 58 HB2 -0.06 -0.05 -0.07 -0.04 1.64 1.42 3iv8B1 LEU 58 HB3 -0.22 0.07 -0.00 -0.04 1.64 1.45 3iv8B1 LEU 58 HG 0.04 0.07 -0.09 -0.04 1.64 1.61 3iv8B1 LEU 58 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 3iv8B1 LEU 58 HD23 -0.04 -0.00 -0.33 -0.04 0.89 0.47 3iv8B1 GLN 59 H 0.10 0.01 -0.37 -0.55 8.47 7.65 3iv8B1 GLN 59 HA 0.26 0.26 0.50 -0.75 4.36 4.63 3iv8B1 GLN 59 HB2 0.17 0.10 -0.25 -0.04 2.15 2.14 3iv8B1 GLN 59 HB3 0.15 -0.21 0.07 -0.04 2.02 1.99 3iv8B1 GLN 59 HG2 0.14 -0.02 -0.17 -0.04 2.40 2.31 3iv8B1 GLN 59 HG3 0.31 0.12 -0.03 -0.04 2.39 2.75 3iv8B1 GLN 59 HE21 0.06 0.01 -0.12 -0.04 6.97 6.88 3iv8B1 GLN 59 HE22 0.11 0.03 -0.12 -0.04 7.69 7.68 3iv8B1 LEU 60 H 0.12 0.46 0.03 -0.55 8.37 8.43 3iv8B1 LEU 60 HA 0.04 -0.03 0.74 -0.75 4.35 4.34 3iv8B1 LEU 60 HB2 0.05 -0.03 -0.31 -0.04 1.64 1.31 3iv8B1 LEU 60 HB3 0.12 0.12 -0.06 -0.04 1.64 1.79 3iv8B1 LEU 60 HG -0.11 -0.03 -0.29 -0.04 1.64 1.17 3iv8B1 LEU 60 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.79 3iv8B1 LEU 60 HD23 -0.33 0.02 -0.18 -0.04 0.89 0.35 3iv8B1 ASN 61 H 0.02 0.43 0.13 -0.55 8.53 8.57 3iv8B1 ASN 61 HA 0.08 0.24 0.77 -0.75 4.76 5.09 3iv8B1 ASN 61 HB2 0.02 0.12 0.15 -0.04 2.88 3.14 3iv8B1 ASN 61 HB3 0.11 -0.10 0.12 -0.04 2.79 2.88 3iv8B1 ASN 61 HD21 0.16 -0.07 -0.10 -0.04 7.03 6.99 3iv8B1 ASN 61 HD22 0.09 0.50 -0.14 -0.04 7.74 8.15 3iv8B1 GLY 62 H -0.07 0.35 0.03 -0.55 8.43 8.20 3iv8B1 GLY 62 HA2 -0.09 0.08 0.29 -0.51 4.01 3.78 3iv8B1 GLY 62 HA3 -0.13 0.05 0.55 -0.51 4.01 3.97 3iv8B1 CYS 63 H -0.17 0.63 0.22 -0.55 8.50 8.63 3iv8B1 CYS 63 HA -0.22 0.16 0.22 -0.75 4.58 3.98 3iv8B1 CYS 63 HB2 -0.17 0.15 0.01 -0.04 2.97 2.93 3iv8B1 CYS 63 HB3 -0.17 0.13 -0.11 -0.04 2.97 2.78 3iv8B1 GLY 64 H -0.16 0.74 0.09 -0.55 8.43 8.54 3iv8B1 GLY 64 HA2 -0.12 0.22 0.26 -0.51 4.01 3.86 3iv8B1 GLY 64 HA3 -0.12 0.05 0.40 -0.51 4.01 3.83 3iv8B1 GLY 65 H -0.21 0.49 -0.39 -0.55 8.43 7.78 3iv8B1 GLY 65 HA2 -0.21 -0.07 0.05 -0.51 4.01 3.27 3iv8B1 GLY 65 HA3 -0.13 0.10 0.30 -0.51 4.01 3.78 3iv8B1 VAL 66 H -0.15 0.47 -0.33 -0.55 8.24 7.68 3iv8B1 VAL 66 HA -0.10 0.19 0.94 -0.75 4.13 4.41 3iv8B1 VAL 66 HB -0.03 -0.08 0.02 -0.04 2.12 1.99 3iv8B1 VAL 66 HG13 -0.05 0.04 -0.17 -0.04 0.97 0.75 3iv8B1 VAL 66 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.75 3iv8B1 MET 67 H -0.05 0.21 0.14 -0.55 8.47 8.22 3iv8B1 MET 67 HA -0.05 0.20 0.93 -0.75 4.52 4.84 3iv8B1 MET 67 HB2 -0.01 0.00 0.18 -0.04 2.15 2.29 3iv8B1 MET 67 HB3 0.01 0.01 0.06 -0.04 2.03 2.07 3iv8B1 MET 67 HG2 -0.23 -0.07 -0.24 -0.04 2.63 2.05 3iv8B1 MET 67 HG3 -0.04 0.20 0.03 -0.04 2.56 2.70 3iv8B1 MET 67 HE3 -0.09 0.04 -0.00 -0.04 2.10 2.01 3iv8B1 PHE 68 H 0.16 0.65 0.30 -0.55 8.34 8.90 3iv8B1 PHE 68 HA -0.03 0.06 0.27 -0.75 4.62 4.16 3iv8B1 PHE 68 HB2 -0.01 0.05 0.12 -0.04 3.15 3.27 3iv8B1 PHE 68 HB3 -0.01 0.10 0.17 -0.04 3.06 3.28 3iv8B1 PHE 68 HD2 -0.02 0.06 -0.22 -0.04 7.28 7.07 3iv8B1 PHE 68 HE2 -0.02 0.03 -0.15 -0.04 7.38 7.20 3iv8B1 PHE 68 HZ -0.02 0.05 -0.08 -0.04 7.32 7.23 3iv8B1 ASN 69 H 0.07 0.12 -0.15 -0.55 8.53 8.02 3iv8B1 ASN 69 HA -0.21 0.06 0.37 -0.75 4.76 4.23 3iv8B1 ASN 69 HB2 0.05 -0.02 0.08 -0.04 2.88 2.96 3iv8B1 ASN 69 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.76 3iv8B1 ASN 69 HD21 -0.07 0.34 -0.07 -0.04 7.03 7.19 3iv8B1 ASN 69 HD22 -0.06 -0.04 0.02 -0.04 7.74 7.61 3iv8B1 ASP 70 H -0.01 0.43 -0.36 -0.55 8.40 7.91 3iv8B1 ASP 70 HA -0.02 0.09 0.65 -0.75 4.63 4.59 3iv8B1 ASP 70 HB2 -0.00 0.04 0.19 -0.04 2.71 2.90 3iv8B1 ASP 70 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.60 3iv8B1 GLU 71 H -0.02 0.30 0.02 -0.55 8.60 8.36 3iv8B1 GLU 71 HA -0.04 0.16 0.81 -0.75 4.29 4.47 3iv8B1 GLU 71 HB2 0.01 -0.01 0.14 -0.04 2.09 2.18 3iv8B1 GLU 71 HB3 0.01 -0.10 0.10 -0.04 1.99 1.95 3iv8B1 GLU 71 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 3iv8B1 GLU 71 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 3iv8B1 ILE 72 H -0.13 0.21 -0.18 -0.55 8.25 7.60 3iv8B1 ILE 72 HA -0.51 0.18 0.51 -0.75 4.18 3.61 3iv8B1 ILE 72 HB -0.18 -0.06 0.14 -0.04 1.89 1.75 3iv8B1 ILE 72 HG12 -0.58 0.10 -0.07 -0.04 1.49 0.90 3iv8B1 ILE 72 HG13 -0.24 0.02 -0.19 -0.04 1.21 0.76 3iv8B1 ILE 72 HG23 -0.43 0.01 -0.14 -0.04 0.93 0.33 3iv8B1 ILE 72 HD13 -0.22 0.01 0.04 -0.04 0.88 0.67 3iv8B1 THR 73 H 0.09 0.42 0.13 -0.55 8.28 8.37 3iv8B1 THR 73 HA 0.06 0.31 0.93 -0.75 4.39 4.94 3iv8B1 THR 73 HB 0.05 -0.05 0.16 -0.04 4.32 4.45 3iv8B1 THR 73 HG23 0.01 0.03 -0.31 -0.04 1.22 0.91 3iv8B1 ALA 74 H 0.10 0.22 0.18 -0.55 8.40 8.35 3iv8B1 ALA 74 HA 0.14 0.18 0.60 -0.75 4.34 4.51 3iv8B1 ALA 74 HB3 0.19 0.05 0.10 -0.04 1.41 1.72 3iv8B1 GLU 75 H 0.09 0.09 -0.07 -0.55 8.60 8.16 3iv8B1 GLU 75 HA 0.10 0.13 0.36 -0.75 4.29 4.13 3iv8B1 GLU 75 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 3iv8B1 GLU 75 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 3iv8B1 GLU 75 HG2 0.04 0.01 -0.09 -0.04 2.34 2.26 3iv8B1 GLU 75 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 3iv8B1 THR 76 H 0.08 0.08 -0.41 -0.55 8.28 7.48 3iv8B1 THR 76 HA 0.03 0.06 0.33 -0.75 4.39 4.06 3iv8B1 THR 76 HB 0.19 0.08 0.20 -0.04 4.32 4.75 3iv8B1 THR 76 HG23 0.13 0.00 -0.18 -0.04 1.22 1.13 3iv8B1 ILE 77 H 0.03 0.37 -0.08 -0.55 8.25 8.01 3iv8B1 ILE 77 HA -0.11 -0.00 0.38 -0.75 4.18 3.69 3iv8B1 ILE 77 HB -0.36 0.15 0.17 -0.04 1.89 1.81 3iv8B1 ILE 77 HG12 -0.47 -0.05 0.01 -0.04 1.49 0.94 3iv8B1 ILE 77 HG13 -0.01 0.09 0.08 -0.04 1.21 1.33 3iv8B1 ILE 77 HG23 -1.04 0.00 -0.12 -0.04 0.93 -0.27 3iv8B1 ILE 77 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.61 3iv8B1 ASP 78 H -0.02 0.47 -0.33 -0.55 8.40 7.97 3iv8B1 ASP 78 HA 0.11 0.05 0.44 -0.75 4.63 4.48 3iv8B1 ASP 78 HB2 0.36 0.01 0.05 -0.04 2.71 3.09 3iv8B1 ASP 78 HB3 0.12 0.06 0.17 -0.04 2.70 3.01 3iv8B1 THR 79 H 0.01 0.53 -0.05 -0.55 8.28 8.22 3iv8B1 THR 79 HA -0.01 0.01 0.42 -0.75 4.39 4.06 3iv8B1 THR 79 HB -0.03 0.07 0.07 -0.04 4.32 4.39 3iv8B1 THR 79 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.13 3iv8B1 MET 80 H -0.07 0.52 -0.27 -0.55 8.47 8.10 3iv8B1 MET 80 HA -0.19 0.02 0.32 -0.75 4.52 3.91 3iv8B1 MET 80 HB2 -0.19 0.14 0.03 -0.04 2.15 2.09 3iv8B1 MET 80 HB3 -0.42 -0.09 -0.17 -0.04 2.03 1.31 3iv8B1 MET 80 HG2 -0.13 -0.01 -0.09 -0.04 2.63 2.36 3iv8B1 MET 80 HG3 -0.07 0.39 -0.08 -0.04 2.56 2.76 3iv8B1 MET 80 HE3 -0.08 -0.03 -0.26 -0.04 2.10 1.68 3iv8B1 HIS 81 H -0.00 0.63 -0.11 -0.55 8.41 8.39 3iv8B1 HIS 81 HA -0.27 0.02 0.43 -0.75 4.63 4.05 3iv8B1 HIS 81 HB2 0.32 -0.03 0.02 -0.04 3.26 3.53 3iv8B1 HIS 81 HB3 0.04 0.10 0.12 -0.04 3.20 3.42 3iv8B1 HIS 81 HD2 -0.05 -0.01 -0.20 -0.04 6.97 6.66 3iv8B1 HIS 81 HE1 0.07 0.25 0.07 -0.04 7.75 8.09 3iv8B1 LYS 82 H -0.01 0.47 -0.26 -0.55 8.42 8.07 3iv8B1 LYS 82 HA -0.13 0.05 0.29 -0.75 4.32 3.77 3iv8B1 LYS 82 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 3iv8B1 LYS 82 HB3 -0.05 -0.04 -0.05 -0.04 1.79 1.62 3iv8B1 LYS 82 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.37 3iv8B1 LYS 82 HG3 0.01 0.00 -0.00 -0.04 1.46 1.43 3iv8B1 LYS 82 HD2 0.07 0.02 -0.02 -0.04 1.69 1.72 3iv8B1 LYS 82 HD3 0.03 0.03 -0.05 -0.04 1.68 1.64 3iv8B1 LYS 82 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 3iv8B1 LYS 82 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3iv8B1 ALA 83 H -0.14 0.41 -0.21 -0.55 8.40 7.91 3iv8B1 ALA 83 HA -0.10 0.03 0.50 -0.75 4.34 4.01 3iv8B1 ALA 83 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 3iv8B1 ASN 84 H -0.26 0.62 -0.08 -0.55 8.53 8.26 3iv8B1 ASN 84 HA -0.16 -0.16 0.39 -0.75 4.76 4.07 3iv8B1 ASN 84 HB2 -0.36 0.25 0.12 -0.04 2.88 2.85 3iv8B1 ASN 84 HB3 -0.19 0.22 -0.05 -0.04 2.79 2.73 3iv8B1 ASN 84 HD21 -1.08 -0.13 -0.23 -0.04 7.03 5.55 3iv8B1 ASN 84 HD22 -0.85 0.08 -0.25 -0.04 7.74 6.68 3iv8B1 LEU 85 H -0.26 0.48 -0.36 -0.55 8.37 7.68 3iv8B1 LEU 85 HA -0.16 0.02 0.22 -0.75 4.35 3.68 3iv8B1 LEU 85 HB2 -0.20 0.25 0.10 -0.04 1.64 1.75 3iv8B1 LEU 85 HB3 -0.13 -0.06 -0.17 -0.04 1.64 1.24 3iv8B1 LEU 85 HG -0.14 -0.08 -0.08 -0.04 1.64 1.30 3iv8B1 LEU 85 HD13 -0.53 0.10 -0.05 -0.04 0.93 0.42 3iv8B1 LEU 85 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 3iv8B1 LYS 86 H -0.10 0.46 -0.15 -0.55 8.42 8.07 3iv8B1 LYS 86 HA -0.05 0.02 0.46 -0.75 4.32 3.99 3iv8B1 LYS 86 HB2 -0.06 0.22 0.16 -0.04 1.87 2.14 3iv8B1 LYS 86 HB3 -0.03 -0.10 0.12 -0.04 1.79 1.73 3iv8B1 LYS 86 HG2 -0.05 -0.08 0.07 -0.04 1.46 1.36 3iv8B1 LYS 86 HG3 -0.07 0.18 0.11 -0.04 1.46 1.64 3iv8B1 LYS 86 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.60 3iv8B1 LYS 86 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 3iv8B1 LYS 86 HE2 -0.04 -0.05 0.04 -0.04 2.99 2.90 3iv8B1 LYS 86 HE3 -0.06 0.05 0.07 -0.04 2.99 3.00 3iv8B1 SER 87 H -0.05 0.50 -0.35 -0.55 8.46 8.02 3iv8B1 SER 87 HA 0.03 0.23 0.96 -0.75 4.49 4.95 3iv8B1 SER 87 HB2 0.04 -0.25 0.28 -0.04 3.95 3.98 3iv8B1 SER 87 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 3iv8B1 GLY 88 H -0.05 0.56 -0.11 -0.55 8.43 8.28 3iv8B1 GLY 88 HA2 -0.19 0.11 0.33 -0.51 4.01 3.74 3iv8B1 GLY 88 HA3 -0.17 0.03 0.49 -0.51 4.01 3.84 3iv8B1 CYS 89 H -0.01 0.41 -0.19 -0.55 8.50 8.16 3iv8B1 CYS 89 HA 0.10 0.12 0.64 -0.75 4.58 4.68 3iv8B1 CYS 89 HB2 0.12 -0.18 -0.02 -0.04 2.97 2.85 3iv8B1 CYS 89 HB3 -0.03 -0.03 0.07 -0.04 2.97 2.93 3iv8B1 THR 90 H 0.03 0.26 0.23 -0.55 8.28 8.25 3iv8B1 THR 90 HA -0.00 0.13 0.57 -0.75 4.39 4.33 3iv8B1 THR 90 HB 0.07 0.02 0.04 -0.04 4.32 4.41 3iv8B1 THR 90 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.05 3iv8B1 SER 91 H 0.14 0.31 0.13 -0.55 8.46 8.49 3iv8B1 SER 91 HA 0.23 0.27 0.82 -0.75 4.49 5.06 3iv8B1 SER 91 HB2 0.07 -0.12 -0.15 -0.04 3.95 3.71 3iv8B1 SER 91 HB3 0.06 0.08 -0.16 -0.04 3.93 3.86 3iv8B1 PHE 92 H -0.10 0.83 0.37 -0.55 8.34 8.88 3iv8B1 PHE 92 HA 0.00 0.02 0.49 -0.75 4.62 4.38 3iv8B1 PHE 92 HB2 -0.02 0.00 0.02 -0.04 3.15 3.10 3iv8B1 PHE 92 HB3 -0.00 0.04 -0.26 -0.04 3.06 2.80 3iv8B1 PHE 92 HD2 -0.02 0.02 -0.49 -0.04 7.28 6.75 3iv8B1 PHE 92 HE2 -0.06 -0.03 -0.19 -0.04 7.38 7.07 3iv8B1 PHE 92 HZ -0.26 0.10 -0.06 -0.04 7.32 7.05 3iv8B1 LEU 93 H 0.12 0.41 0.09 -0.55 8.37 8.44 3iv8B1 LEU 93 HA -0.19 0.35 0.92 -0.75 4.35 4.68 3iv8B1 LEU 93 HB2 0.05 -0.07 -0.04 -0.04 1.64 1.54 3iv8B1 LEU 93 HB3 0.01 0.06 -0.22 -0.04 1.64 1.45 3iv8B1 LEU 93 HG -0.06 -0.13 -0.22 -0.04 1.64 1.20 3iv8B1 LEU 93 HD13 -0.19 0.05 -0.17 -0.04 0.93 0.58 3iv8B1 LEU 93 HD23 -0.10 0.05 -0.38 -0.04 0.89 0.41 3iv8B1 PRO 94 HA -0.03 0.11 0.59 -0.51 4.44 4.60 3iv8B1 PRO 94 HB2 -1.04 -0.01 -0.06 -0.04 2.28 1.13 3iv8B1 PRO 94 HB3 -0.45 -0.01 0.05 -0.04 2.02 1.57 3iv8B1 PRO 94 HG2 -0.28 -0.02 0.05 -0.04 2.03 1.74 3iv8B1 PRO 94 HG3 -0.43 0.01 0.02 -0.04 2.03 1.60 3iv8B1 PRO 94 HD2 -0.31 0.51 0.29 -0.04 3.68 4.12 3iv8B1 PRO 94 HD3 -0.82 0.09 0.02 -0.04 3.65 2.91 3iv8B1 THR 95 H -0.02 0.55 0.39 -0.55 8.28 8.64 3iv8B1 THR 95 HA -0.01 0.43 1.02 -0.75 4.39 5.07 3iv8B1 THR 95 HB 0.02 -0.11 -0.22 -0.04 4.32 3.97 3iv8B1 THR 95 HG23 -0.33 -0.01 -0.21 -0.04 1.22 0.63 3iv8B1 LEU 96 H 0.07 0.53 0.28 -0.55 8.37 8.70 3iv8B1 LEU 96 HA 0.15 0.04 0.89 -0.75 4.35 4.68 3iv8B1 LEU 96 HB2 0.24 -0.00 -0.04 -0.04 1.64 1.79 3iv8B1 LEU 96 HB3 0.04 -0.01 0.07 -0.04 1.64 1.71 3iv8B1 LEU 96 HG -0.07 0.19 -0.14 -0.04 1.64 1.59 3iv8B1 LEU 96 HD13 -0.30 -0.02 -0.10 -0.04 0.93 0.47 3iv8B1 LEU 96 HD23 -0.07 -0.03 -0.20 -0.04 0.89 0.54 3iv8B1 ILE 97 H 0.02 0.08 0.07 -0.55 8.25 7.87 3iv8B1 ILE 97 HA 0.02 0.37 0.75 -0.75 4.18 4.57 3iv8B1 ILE 97 HB -0.29 -0.00 0.08 -0.04 1.89 1.64 3iv8B1 ILE 97 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.23 3iv8B1 ILE 97 HG13 -0.14 0.15 -0.45 -0.04 1.21 0.72 3iv8B1 ILE 97 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 3iv8B1 ILE 97 HD13 -0.22 -0.02 -0.11 -0.04 0.88 0.50 3iv8B1 THR 98 H 0.17 0.17 0.15 -0.55 8.28 8.22 3iv8B1 THR 98 HA -0.05 0.01 0.02 -0.75 4.39 3.61 3iv8B1 THR 98 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 3iv8B1 THR 98 HG23 0.37 0.01 0.15 -0.04 1.22 1.70 3iv8B1 SER 99 H -0.14 0.15 0.04 -0.55 8.46 7.97 3iv8B1 SER 99 HA -0.42 0.09 0.60 -0.75 4.49 4.01 3iv8B1 SER 99 HB2 -0.34 -0.26 0.23 -0.04 3.95 3.54 3iv8B1 SER 99 HB3 -0.18 0.12 0.03 -0.04 3.93 3.86 3iv8B1 SER 100 H -0.66 0.09 0.17 -0.55 8.46 7.52 3iv8B1 SER 100 HA -0.44 0.23 0.48 -0.75 4.49 4.00 3iv8B1 SER 100 HB2 -0.18 -0.04 0.20 -0.04 3.95 3.89 3iv8B1 SER 100 HB3 -0.64 0.14 0.14 -0.04 3.93 3.53 3iv8B1 ASP 101 H -0.07 0.21 0.20 -0.55 8.40 8.19 3iv8B1 ASP 101 HA -0.05 0.16 0.52 -0.75 4.63 4.50 3iv8B1 ASP 101 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 3iv8B1 ASP 101 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 3iv8B1 GLU 102 H -0.07 0.07 -0.08 -0.55 8.60 7.97 3iv8B1 GLU 102 HA -0.04 0.13 0.47 -0.75 4.29 4.09 3iv8B1 GLU 102 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 3iv8B1 GLU 102 HB3 -0.07 -0.05 0.07 -0.04 1.99 1.90 3iv8B1 GLU 102 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 3iv8B1 GLU 102 HG3 -0.05 0.03 -0.17 -0.04 2.34 2.11 3iv8B1 ASN 103 H -0.15 -0.01 -0.25 -0.55 8.53 7.57 3iv8B1 ASN 103 HA -0.12 0.08 0.37 -0.75 4.76 4.33 3iv8B1 ASN 103 HB2 -0.23 0.00 0.12 -0.04 2.88 2.74 3iv8B1 ASN 103 HB3 -0.18 0.10 -0.02 -0.04 2.79 2.65 3iv8B1 ASN 103 HD21 -0.11 0.07 0.03 -0.04 7.03 6.98 3iv8B1 ASN 103 HD22 -0.12 -0.05 -0.04 -0.04 7.74 7.50 3iv8B1 MET 104 H -0.11 0.41 -0.29 -0.55 8.47 7.94 3iv8B1 MET 104 HA -0.06 0.04 0.46 -0.75 4.52 4.21 3iv8B1 MET 104 HB2 -0.05 0.06 0.14 -0.04 2.15 2.27 3iv8B1 MET 104 HB3 -0.02 0.01 -0.04 -0.04 2.03 1.94 3iv8B1 MET 104 HG2 -0.05 0.03 -0.04 -0.04 2.63 2.54 3iv8B1 MET 104 HG3 -0.09 -0.05 -0.09 -0.04 2.56 2.29 3iv8B1 MET 104 HE3 -0.17 0.04 -0.16 -0.04 2.10 1.78 3iv8B1 ARG 105 H -0.04 0.52 -0.08 -0.55 8.46 8.31 3iv8B1 ARG 105 HA -0.01 0.02 0.35 -0.75 4.34 3.95 3iv8B1 ARG 105 HB2 -0.03 0.07 0.24 -0.04 1.90 2.15 3iv8B1 ARG 105 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.76 3iv8B1 ARG 105 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 3iv8B1 ARG 105 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.64 3iv8B1 ARG 105 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3iv8B1 ARG 105 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 3iv8B1 GLN 106 H -0.05 0.50 -0.27 -0.55 8.47 8.11 3iv8B1 GLN 106 HA -0.02 0.01 0.55 -0.75 4.36 4.14 3iv8B1 GLN 106 HB2 -0.10 0.17 0.15 -0.04 2.15 2.34 3iv8B1 GLN 106 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 3iv8B1 GLN 106 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.30 3iv8B1 GLN 106 HG3 -0.05 0.12 0.00 -0.04 2.39 2.43 3iv8B1 GLN 106 HE21 -0.07 -0.03 0.00 -0.04 6.97 6.83 3iv8B1 GLN 106 HE22 -0.07 0.08 0.03 -0.04 7.69 7.68 3iv8B1 ALA 107 H -0.06 0.48 -0.04 -0.55 8.40 8.23 3iv8B1 ALA 107 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 3iv8B1 ALA 107 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3iv8B1 ILE 108 H 0.02 0.70 -0.07 -0.55 8.25 8.35 3iv8B1 ILE 108 HA 0.05 0.03 0.43 -0.75 4.18 3.93 3iv8B1 ILE 108 HB 0.01 0.10 0.10 -0.04 1.89 2.06 3iv8B1 ILE 108 HG12 0.02 0.04 -0.04 -0.04 1.49 1.47 3iv8B1 ILE 108 HG13 0.03 -0.06 -0.04 -0.04 1.21 1.11 3iv8B1 ILE 108 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 3iv8B1 ILE 108 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 3iv8B1 ALA 109 H 0.02 0.40 -0.24 -0.55 8.40 8.04 3iv8B1 ALA 109 HA 0.03 0.05 0.42 -0.75 4.34 4.08 3iv8B1 ALA 109 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3iv8B1 ALA 110 H 0.06 0.76 -0.03 -0.55 8.40 8.64 3iv8B1 ALA 110 HA 0.09 -0.08 0.40 -0.75 4.34 4.00 3iv8B1 ALA 110 HB3 0.15 0.02 -0.15 -0.04 1.41 1.39 3iv8B1 ALA 111 H 0.11 0.70 -0.14 -0.55 8.40 8.54 3iv8B1 ALA 111 HA 0.07 -0.03 0.53 -0.75 4.34 4.16 3iv8B1 ALA 111 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3iv8B1 ARG 112 H 0.05 0.57 -0.07 -0.55 8.46 8.47 3iv8B1 ARG 112 HA 0.03 0.06 0.37 -0.75 4.34 4.04 3iv8B1 ARG 112 HB2 0.03 0.09 0.14 -0.04 1.90 2.12 3iv8B1 ARG 112 HB3 0.03 0.04 0.11 -0.04 1.80 1.94 3iv8B1 ARG 112 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 3iv8B1 ARG 112 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 3iv8B1 ARG 112 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 3iv8B1 ARG 112 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 3iv8B1 GLU 113 H 0.07 0.42 -0.30 -0.55 8.60 8.24 3iv8B1 GLU 113 HA 0.03 0.06 0.52 -0.75 4.29 4.15 3iv8B1 GLU 113 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 3iv8B1 GLU 113 HB3 0.07 0.10 0.19 -0.04 1.99 2.31 3iv8B1 GLU 113 HG2 0.12 -0.05 -0.04 -0.04 2.34 2.33 3iv8B1 GLU 113 HG3 0.06 0.02 -0.18 -0.04 2.34 2.21 3iv8B1 TYR 114 H 0.19 0.47 -0.10 -0.55 8.29 8.30 3iv8B1 TYR 114 HA 0.08 -0.03 0.35 -0.75 4.56 4.21 3iv8B1 TYR 114 HB2 0.05 -0.05 0.22 -0.04 3.06 3.23 3iv8B1 TYR 114 HB3 0.00 0.10 0.27 -0.04 2.98 3.31 3iv8B1 TYR 114 HD2 0.02 0.02 -0.02 -0.04 7.15 7.12 3iv8B1 TYR 114 HE2 -0.12 -0.12 -0.04 -0.04 6.85 6.53 3iv8B1 GLN 115 H 0.14 0.76 0.09 -0.55 8.47 8.91 3iv8B1 GLN 115 HA 0.00 0.15 0.41 -0.75 4.36 4.17 3iv8B1 GLN 115 HB2 0.04 0.10 0.06 -0.04 2.15 2.31 3iv8B1 GLN 115 HB3 0.01 0.01 -0.00 -0.04 2.02 1.99 3iv8B1 GLN 115 HG2 0.01 0.07 0.12 -0.04 2.40 2.56 3iv8B1 GLN 115 HG3 0.10 -0.16 0.08 -0.04 2.39 2.37 3iv8B1 GLN 115 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3iv8B1 GLN 115 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 3iv8B1 ALA 116 H -0.02 0.26 -0.60 -0.55 8.40 7.49 3iv8B1 ALA 116 HA -0.05 0.07 0.61 -0.75 4.34 4.22 3iv8B1 ALA 116 HB3 -0.04 0.01 0.10 -0.04 1.41 1.45 3iv8B1 LYS 117 H -0.16 0.43 -0.17 -0.55 8.42 7.96 3iv8B1 LYS 117 HA -0.27 0.05 0.54 -0.75 4.32 3.88 3iv8B1 LYS 117 HB2 -0.22 -0.03 0.10 -0.04 1.87 1.68 3iv8B1 LYS 117 HB3 -0.37 0.14 0.20 -0.04 1.79 1.71 3iv8B1 LYS 117 HG2 -1.43 0.00 -0.11 -0.04 1.46 -0.12 3iv8B1 LYS 117 HG3 -0.45 -0.03 0.06 -0.04 1.46 0.99 3iv8B1 LYS 117 HD2 -0.14 -0.03 0.01 -0.04 1.69 1.49 3iv8B1 LYS 117 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.55 3iv8B1 LYS 117 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 3iv8B1 LYS 117 HE3 -0.21 0.01 -0.00 -0.04 2.99 2.75 3iv8B1 TYR 118 H -0.22 0.37 0.09 -0.55 8.29 7.99 3iv8B1 TYR 118 HA -0.15 0.23 0.93 -0.75 4.56 4.81 3iv8B1 TYR 118 HB2 -0.48 -0.11 0.05 -0.04 3.06 2.48 3iv8B1 TYR 118 HB3 -0.22 0.08 0.01 -0.04 2.98 2.81 3iv8B1 TYR 118 HD2 -0.58 0.06 -0.00 -0.04 7.15 6.59 3iv8B1 TYR 118 HE2 -0.12 -0.04 -0.03 -0.04 6.85 6.62 3iv8B1 PRO 119 HA -0.01 0.23 0.92 -0.51 4.44 5.07 3iv8B1 PRO 119 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 3iv8B1 PRO 119 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 3iv8B1 PRO 119 HG2 0.01 -0.01 0.03 -0.04 2.03 2.01 3iv8B1 PRO 119 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 3iv8B1 PRO 119 HD2 0.03 0.06 0.20 -0.04 3.68 3.92 3iv8B1 PRO 119 HD3 -0.04 0.22 0.07 -0.04 3.65 3.85 3iv8B1 ASN 120 H -0.00 0.21 0.10 -0.55 8.53 8.29 3iv8B1 ASN 120 HA 0.01 0.03 0.21 -0.75 4.76 4.25 3iv8B1 ASN 120 HB2 0.03 0.16 -0.18 -0.04 2.88 2.85 3iv8B1 ASN 120 HB3 0.03 -0.04 0.10 -0.04 2.79 2.84 3iv8B1 ASN 120 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 3iv8B1 ASN 120 HD22 0.02 0.05 -0.16 -0.04 7.74 7.61 3iv8B1 GLN 121 H 0.00 0.12 -0.43 -0.55 8.47 7.61 3iv8B1 GLN 121 HA 0.14 0.40 0.99 -0.75 4.36 5.13 3iv8B1 GLN 121 HB2 0.01 -0.09 0.00 -0.04 2.15 2.03 3iv8B1 GLN 121 HB3 -0.14 -0.04 -0.01 -0.04 2.02 1.79 3iv8B1 GLN 121 HG2 0.03 0.11 -0.11 -0.04 2.40 2.39 3iv8B1 GLN 121 HG3 -0.02 0.25 -0.39 -0.04 2.39 2.18 3iv8B1 GLN 121 HE21 -0.18 -0.05 -0.06 -0.04 6.97 6.65 3iv8B1 GLN 121 HE22 -0.01 0.05 -0.10 -0.04 7.69 7.59 3iv8B1 SER 122 H 0.07 0.16 0.06 -0.55 8.46 8.20 3iv8B1 SER 122 HA -0.76 0.30 1.05 -0.75 4.49 4.32 3iv8B1 SER 122 HB2 -0.66 -0.03 0.11 -0.04 3.95 3.32 3iv8B1 SER 122 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 3iv8B1 LEU 123 H -0.24 0.60 0.17 -0.55 8.37 8.34 3iv8B1 LEU 123 HA -0.07 0.12 0.63 -0.75 4.35 4.27 3iv8B1 LEU 123 HB2 -0.08 -0.00 -0.12 -0.04 1.64 1.39 3iv8B1 LEU 123 HB3 -0.05 0.06 0.03 -0.04 1.64 1.64 3iv8B1 LEU 123 HG -0.05 0.02 -0.23 -0.04 1.64 1.34 3iv8B1 LEU 123 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 3iv8B1 LEU 123 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.60 3iv8B1 GLY 124 H -0.16 0.04 -0.20 -0.55 8.43 7.56 3iv8B1 GLY 124 HA2 -0.05 0.12 0.21 -0.51 4.01 3.78 3iv8B1 GLY 124 HA3 -0.06 0.20 0.64 -0.51 4.01 4.28 3iv8B1 LEU 125 H -0.02 0.64 0.41 -0.55 8.37 8.85 3iv8B1 LEU 125 HA -0.04 0.17 0.65 -0.75 4.35 4.38 3iv8B1 LEU 125 HB2 0.02 0.23 0.23 -0.04 1.64 2.08 3iv8B1 LEU 125 HB3 0.04 -0.08 0.02 -0.04 1.64 1.58 3iv8B1 LEU 125 HG 0.10 -0.03 -0.12 -0.04 1.64 1.56 3iv8B1 LEU 125 HD13 0.14 0.02 -0.06 -0.04 0.93 0.99 3iv8B1 LEU 125 HD23 0.07 -0.02 -0.21 -0.04 0.89 0.69 3iv8B1 HIS 126 H 0.07 0.84 0.27 -0.55 8.41 9.04 3iv8B1 HIS 126 HA -0.03 0.30 0.82 -0.75 4.63 4.97 3iv8B1 HIS 126 HB2 -0.06 0.08 -0.08 -0.04 3.26 3.15 3iv8B1 HIS 126 HB3 -0.02 -0.03 -0.08 -0.04 3.20 3.03 3iv8B1 HIS 126 HD2 -0.02 0.17 -0.48 -0.04 6.97 6.60 3iv8B1 HIS 126 HE1 -0.01 -0.11 -0.14 -0.04 7.75 7.45 3iv8B1 LEU 127 H 0.16 0.63 0.17 -0.55 8.37 8.79 3iv8B1 LEU 127 HA -0.02 0.15 0.97 -0.75 4.35 4.69 3iv8B1 LEU 127 HB2 0.05 -0.03 0.28 -0.04 1.64 1.90 3iv8B1 LEU 127 HB3 -0.01 0.13 0.08 -0.04 1.64 1.79 3iv8B1 LEU 127 HG 0.06 0.01 -0.09 -0.04 1.64 1.58 3iv8B1 LEU 127 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3iv8B1 LEU 127 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 3iv8B1 GLU 128 H -0.19 0.31 -0.01 -0.55 8.60 8.17 3iv8B1 GLU 128 HA 0.00 -0.00 0.58 -0.75 4.29 4.11 3iv8B1 GLU 128 HB2 -0.34 0.00 -0.06 -0.04 2.09 1.65 3iv8B1 GLU 128 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 3iv8B1 GLU 128 HG2 0.08 -0.00 -0.17 -0.04 2.34 2.20 3iv8B1 GLU 128 HG3 0.12 0.00 -0.11 -0.04 2.34 2.31 3iv8B1 GLY 129 H -0.01 0.50 0.24 -0.55 8.43 8.61 3iv8B1 GLY 129 HA2 -0.11 -0.01 0.21 -0.51 4.01 3.59 3iv8B1 GLY 129 HA3 -0.07 0.07 0.81 -0.51 4.01 4.31 3iv8B1 PRO 130 HA -0.14 0.02 0.31 -0.51 4.44 4.12 3iv8B1 PRO 130 HB2 -0.14 0.19 0.12 -0.04 2.28 2.41 3iv8B1 PRO 130 HB3 -0.14 -0.03 0.05 -0.04 2.02 1.86 3iv8B1 PRO 130 HG2 -0.90 0.02 -0.02 -0.04 2.03 1.08 3iv8B1 PRO 130 HG3 -0.32 0.06 0.04 -0.04 2.03 1.77 3iv8B1 PRO 130 HD2 -1.44 0.04 0.10 -0.04 3.68 2.34 3iv8B1 PRO 130 HD3 -0.39 0.17 0.39 -0.04 3.65 3.78 3iv8B1 TYR 131 H -0.49 0.20 -0.10 -0.55 8.29 7.35 3iv8B1 TYR 131 HA 0.02 0.47 0.62 -0.75 4.56 4.92 3iv8B1 TYR 131 HB2 0.02 0.02 0.19 -0.04 3.06 3.25 3iv8B1 TYR 131 HB3 0.03 -0.10 0.14 -0.04 2.98 3.01 3iv8B1 TYR 131 HD2 0.01 0.19 -0.32 -0.04 7.15 6.99 3iv8B1 TYR 131 HE2 -0.02 0.07 -0.08 -0.04 6.85 6.78 3iv8B1 LEU 132 H 0.04 0.46 0.19 -0.55 8.37 8.51 3iv8B1 LEU 132 HA 0.05 0.02 0.77 -0.75 4.35 4.44 3iv8B1 LEU 132 HB2 -0.07 0.01 -0.11 -0.04 1.64 1.43 3iv8B1 LEU 132 HB3 -0.04 0.16 0.08 -0.04 1.64 1.81 3iv8B1 LEU 132 HG -0.11 -0.19 -0.43 -0.04 1.64 0.87 3iv8B1 LEU 132 HD13 -0.57 0.03 -0.15 -0.04 0.93 0.20 3iv8B1 LEU 132 HD23 0.01 0.04 -0.37 -0.04 0.89 0.53 3iv8B1 ASN 133 H 0.05 0.64 0.28 -0.55 8.53 8.95 3iv8B1 ASN 133 HA 0.03 0.15 0.90 -0.75 4.76 5.09 3iv8B1 ASN 133 HB2 0.04 -0.07 0.19 -0.04 2.88 3.00 3iv8B1 ASN 133 HB3 0.04 0.02 0.06 -0.04 2.79 2.87 3iv8B1 ASN 133 HD21 0.02 0.10 -0.01 -0.04 7.03 7.10 3iv8B1 ASN 133 HD22 0.02 -0.11 0.01 -0.04 7.74 7.62 3iv8B1 VAL 134 H 0.02 0.22 0.06 -0.55 8.24 7.99 3iv8B1 VAL 134 HA 0.02 0.14 0.45 -0.75 4.13 3.98 3iv8B1 VAL 134 HB 0.01 0.11 0.09 -0.04 2.12 2.30 3iv8B1 VAL 134 HG13 0.01 -0.00 0.04 -0.04 0.97 0.98 3iv8B1 VAL 134 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 3iv8B1 MET 135 H 0.02 0.05 -0.22 -0.55 8.47 7.77 3iv8B1 MET 135 HA 0.02 0.13 0.38 -0.75 4.52 4.29 3iv8B1 MET 135 HB2 0.02 -0.06 -0.03 -0.04 2.15 2.04 3iv8B1 MET 135 HB3 0.02 0.05 -0.02 -0.04 2.03 2.04 3iv8B1 MET 135 HG2 0.01 0.04 -0.00 -0.04 2.63 2.64 3iv8B1 MET 135 HG3 0.01 -0.03 0.00 -0.04 2.56 2.50 3iv8B1 MET 135 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 3iv8B1 LYS 136 H 0.04 0.27 -0.63 -0.55 8.42 7.54 3iv8B1 LYS 136 HA 0.05 0.17 0.67 -0.75 4.32 4.46 3iv8B1 LYS 136 HB2 0.04 -0.11 -0.44 -0.04 1.87 1.31 3iv8B1 LYS 136 HB3 0.08 0.01 -0.19 -0.04 1.79 1.65 3iv8B1 LYS 136 HG2 0.02 -0.21 -0.36 -0.04 1.46 0.87 3iv8B1 LYS 136 HG3 0.04 0.05 -0.03 -0.04 1.46 1.47 3iv8B1 LYS 136 HD2 0.03 -0.04 -0.34 -0.04 1.69 1.29 3iv8B1 LYS 136 HD3 0.02 0.22 -0.35 -0.04 1.68 1.52 3iv8B1 LYS 136 HE2 0.02 -0.07 -0.16 -0.04 2.99 2.75 3iv8B1 LYS 136 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 3iv8B1 LYS 137 H 0.05 0.29 -0.36 -0.55 8.42 7.84 3iv8B1 LYS 137 HA 0.03 0.07 0.37 -0.75 4.32 4.04 3iv8B1 LYS 137 HB2 0.04 0.15 0.01 -0.04 1.87 2.02 3iv8B1 LYS 137 HB3 0.03 0.07 0.17 -0.04 1.79 2.02 3iv8B1 LYS 137 HG2 0.03 -0.03 0.08 -0.04 1.46 1.51 3iv8B1 LYS 137 HG3 0.03 0.04 0.06 -0.04 1.46 1.55 3iv8B1 LYS 137 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3iv8B1 LYS 137 HD3 0.01 -0.01 0.09 -0.04 1.68 1.72 3iv8B1 LYS 137 HE2 0.01 0.02 0.03 -0.04 2.99 3.02 3iv8B1 LYS 137 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 3iv8B1 GLY 138 H 0.08 0.06 -0.12 -0.55 8.43 7.90 3iv8B1 GLY 138 HA2 0.07 0.03 0.25 -0.51 4.01 3.85 3iv8B1 GLY 138 HA3 0.18 0.04 0.53 -0.51 4.01 4.24 3iv8B1 ILE 139 H 0.03 0.14 0.12 -0.55 8.25 7.99 3iv8B1 ILE 139 HA -0.18 0.05 0.31 -0.75 4.18 3.60 3iv8B1 ILE 139 HB -0.45 0.03 0.04 -0.04 1.89 1.47 3iv8B1 ILE 139 HG12 -0.79 0.04 0.02 -0.04 1.49 0.72 3iv8B1 ILE 139 HG13 -0.24 -0.03 -0.01 -0.04 1.21 0.89 3iv8B1 ILE 139 HG23 -1.16 -0.02 -0.02 -0.04 0.93 -0.30 3iv8B1 ILE 139 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 3iv8B1 HIS 140 H 0.17 0.30 -0.55 -0.55 8.41 7.78 3iv8B1 HIS 140 HA -0.08 0.01 0.48 -0.75 4.63 4.28 3iv8B1 HIS 140 HB2 -0.10 0.10 0.03 -0.04 3.26 3.26 3iv8B1 HIS 140 HB3 -0.08 -0.02 -0.03 -0.04 3.20 3.03 3iv8B1 HIS 140 HD2 -0.17 0.04 0.12 -0.04 6.97 6.91 3iv8B1 HIS 140 HE1 -0.18 0.15 0.01 -0.04 7.75 7.69 3iv8B1 SER 141 H 0.02 0.18 0.19 -0.55 8.46 8.30 3iv8B1 SER 141 HA -0.02 0.06 0.40 -0.75 4.49 4.17 3iv8B1 SER 141 HB2 0.01 0.10 0.16 -0.04 3.95 4.18 3iv8B1 SER 141 HB3 0.12 0.09 0.20 -0.04 3.93 4.31 3iv8B1 VAL 142 H -0.03 0.20 0.23 -0.55 8.24 8.09 3iv8B1 VAL 142 HA -0.01 0.09 0.47 -0.75 4.13 3.92 3iv8B1 VAL 142 HB -0.05 -0.03 0.07 -0.04 2.12 2.07 3iv8B1 VAL 142 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 3iv8B1 VAL 142 HG23 -0.02 0.01 0.12 -0.04 0.95 1.03 3iv8B1 ASP 143 H -0.15 -0.02 -0.39 -0.55 8.40 7.30 3iv8B1 ASP 143 HA -0.23 0.08 0.27 -0.75 4.63 4.00 3iv8B1 ASP 143 HB2 -0.65 -0.02 -0.01 -0.04 2.71 2.00 3iv8B1 ASP 143 HB3 -0.71 0.02 0.01 -0.04 2.70 1.98 3iv8B1 PHE 144 H -0.06 0.39 -0.31 -0.55 8.34 7.80 3iv8B1 PHE 144 HA -0.01 0.22 0.91 -0.75 4.62 4.99 3iv8B1 PHE 144 HB2 -0.03 0.07 -0.15 -0.04 3.15 3.00 3iv8B1 PHE 144 HB3 -0.04 0.08 -0.14 -0.04 3.06 2.92 3iv8B1 PHE 144 HD2 -0.02 0.08 -0.07 -0.04 7.28 7.24 3iv8B1 PHE 144 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.31 3iv8B1 PHE 144 HZ -0.02 0.00 -0.02 -0.04 7.32 7.25 3iv8B1 ILE 145 H 0.04 0.21 -0.10 -0.55 8.25 7.84 3iv8B1 ILE 145 HA 0.03 0.17 0.54 -0.75 4.18 4.16 3iv8B1 ILE 145 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 3iv8B1 ILE 145 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 3iv8B1 ILE 145 HG13 0.04 0.11 -0.18 -0.04 1.21 1.14 3iv8B1 ILE 145 HG23 0.02 -0.07 -0.25 -0.04 0.93 0.59 3iv8B1 ILE 145 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.61 3iv8B1 ARG 146 H 0.08 0.40 0.30 -0.55 8.46 8.69 3iv8B1 ARG 146 HA 0.08 0.13 0.76 -0.75 4.34 4.55 3iv8B1 ARG 146 HB2 0.10 -0.03 0.11 -0.04 1.90 2.05 3iv8B1 ARG 146 HB3 0.10 0.05 -0.22 -0.04 1.80 1.68 3iv8B1 ARG 146 HG2 0.26 -0.08 -0.20 -0.04 1.67 1.61 3iv8B1 ARG 146 HG3 0.19 -0.07 -0.05 -0.04 1.67 1.70 3iv8B1 ARG 146 HD2 0.14 -0.03 -0.07 -0.04 3.22 3.21 3iv8B1 ARG 146 HD3 0.08 0.36 0.10 -0.04 3.22 3.72 3iv8B1 PRO 147 HA 0.12 0.06 0.67 -0.51 4.44 4.78 3iv8B1 PRO 147 HB2 0.04 0.13 0.00 -0.04 2.28 2.41 3iv8B1 PRO 147 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 3iv8B1 PRO 147 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 3iv8B1 PRO 147 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 3iv8B1 PRO 147 HD2 0.07 0.10 0.22 -0.04 3.68 4.02 3iv8B1 PRO 147 HD3 0.06 0.12 0.08 -0.04 3.65 3.86 3iv8B1 SER 148 H -0.04 0.08 0.14 -0.55 8.46 8.10 3iv8B1 SER 148 HA -0.97 0.08 0.63 -0.75 4.49 3.47 3iv8B1 SER 148 HB2 -0.88 0.03 -0.00 -0.04 3.95 3.06 3iv8B1 SER 148 HB3 -1.20 0.06 0.09 -0.04 3.93 2.84 3iv8B1 ASP 149 H -0.35 0.17 0.19 -0.55 8.40 7.86 3iv8B1 ASP 149 HA 0.04 0.21 0.77 -0.75 4.63 4.90 3iv8B1 ASP 149 HB2 0.00 -0.07 0.09 -0.04 2.71 2.69 3iv8B1 ASP 149 HB3 0.01 0.18 -0.06 -0.04 2.70 2.79 3iv8B1 ASP 150 H 0.06 0.21 0.13 -0.55 8.40 8.25 3iv8B1 ASP 150 HA 0.05 0.11 0.26 -0.75 4.63 4.30 3iv8B1 ASP 150 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 3iv8B1 ASP 150 HB3 0.06 0.08 0.05 -0.04 2.70 2.84 3iv8B1 THR 151 H -0.01 0.07 -0.18 -0.55 8.28 7.62 3iv8B1 THR 151 HA -0.00 0.12 0.28 -0.75 4.39 4.04 3iv8B1 THR 151 HB 0.00 -0.08 0.12 -0.04 4.32 4.32 3iv8B1 THR 151 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 3iv8B1 MET 152 H -0.02 0.11 -0.05 -0.55 8.47 7.96 3iv8B1 MET 152 HA 0.01 0.07 0.29 -0.75 4.52 4.14 3iv8B1 MET 152 HB2 0.06 -0.03 0.11 -0.04 2.15 2.26 3iv8B1 MET 152 HB3 0.07 0.02 0.08 -0.04 2.03 2.16 3iv8B1 MET 152 HG2 0.17 0.04 -0.00 -0.04 2.63 2.80 3iv8B1 MET 152 HG3 0.12 0.05 -0.10 -0.04 2.56 2.58 3iv8B1 MET 152 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 3iv8B1 ILE 153 H -0.14 0.27 -0.30 -0.55 8.25 7.52 3iv8B1 ILE 153 HA -0.07 0.07 0.44 -0.75 4.18 3.86 3iv8B1 ILE 153 HB -0.27 0.07 0.08 -0.04 1.89 1.72 3iv8B1 ILE 153 HG12 -0.52 -0.08 0.04 -0.04 1.49 0.89 3iv8B1 ILE 153 HG13 -1.19 -0.07 -0.10 -0.04 1.21 -0.19 3iv8B1 ILE 153 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 3iv8B1 ILE 153 HD13 -0.31 0.02 -0.05 -0.04 0.88 0.50 3iv8B1 ASP 154 H -0.04 0.60 -0.06 -0.55 8.40 8.35 3iv8B1 ASP 154 HA -0.00 0.06 0.47 -0.75 4.63 4.41 3iv8B1 ASP 154 HB2 -0.00 0.10 0.15 -0.04 2.71 2.91 3iv8B1 ASP 154 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.63 3iv8B1 THR 155 H -0.00 0.44 -0.04 -0.55 8.28 8.13 3iv8B1 THR 155 HA 0.01 0.05 0.50 -0.75 4.39 4.19 3iv8B1 THR 155 HB 0.01 0.12 0.12 -0.04 4.32 4.53 3iv8B1 THR 155 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 3iv8B1 ILE 156 H 0.01 0.59 -0.14 -0.55 8.25 8.16 3iv8B1 ILE 156 HA 0.02 -0.01 0.28 -0.75 4.18 3.72 3iv8B1 ILE 156 HB 0.02 0.10 0.15 -0.04 1.89 2.13 3iv8B1 ILE 156 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.42 3iv8B1 ILE 156 HG13 0.04 0.22 0.12 -0.04 1.21 1.55 3iv8B1 ILE 156 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.77 3iv8B1 ILE 156 HD13 0.13 -0.04 -0.08 -0.04 0.88 0.85 3iv8B1 CYS 157 H 0.01 0.56 -0.13 -0.55 8.50 8.38 3iv8B1 CYS 157 HA 0.01 0.08 0.39 -0.75 4.58 4.31 3iv8B1 CYS 157 HB2 0.01 0.01 0.12 -0.04 2.97 3.07 3iv8B1 CYS 157 HB3 0.01 0.01 0.02 -0.04 2.97 2.97 3iv8B1 ALA 158 H 0.01 0.40 -0.39 -0.55 8.40 7.88 3iv8B1 ALA 158 HA 0.01 0.08 0.61 -0.75 4.34 4.27 3iv8B1 ALA 158 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 3iv8B1 ASN 159 H 0.01 0.42 -0.43 -0.55 8.53 7.99 3iv8B1 ASN 159 HA 0.01 0.16 0.89 -0.75 4.76 5.06 3iv8B1 ASN 159 HB2 0.01 0.10 0.08 -0.04 2.88 3.03 3iv8B1 ASN 159 HB3 0.01 -0.11 0.15 -0.04 2.79 2.81 3iv8B1 ASN 159 HD21 0.01 -0.15 -0.09 -0.04 7.03 6.76 3iv8B1 ASN 159 HD22 0.01 0.86 0.07 -0.04 7.74 8.64 3iv8B1 SER 160 H 0.01 0.33 -0.32 -0.55 8.46 7.93 3iv8B1 SER 160 HA 0.01 0.02 0.31 -0.75 4.49 4.07 3iv8B1 SER 160 HB2 0.01 0.07 0.05 -0.04 3.95 4.03 3iv8B1 SER 160 HB3 0.01 0.13 0.22 -0.04 3.93 4.25 3iv8B1 ASP 161 H 0.00 -0.00 -0.85 -0.55 8.40 7.00 3iv8B1 ASP 161 HA -0.00 0.23 0.54 -0.75 4.63 4.64 3iv8B1 ASP 161 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 3iv8B1 ASP 161 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 3iv8B1 VAL 162 H 0.00 0.31 -0.23 -0.55 8.24 7.77 3iv8B1 VAL 162 HA -0.00 0.16 0.73 -0.75 4.13 4.26 3iv8B1 VAL 162 HB 0.01 -0.02 -0.28 -0.04 2.12 1.78 3iv8B1 VAL 162 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 3iv8B1 VAL 162 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.86 3iv8B1 ILE 163 H 0.00 0.20 0.00 -0.55 8.25 7.91 3iv8B1 ILE 163 HA 0.00 -0.10 1.09 -0.75 4.18 4.42 3iv8B1 ILE 163 HB 0.01 0.09 0.01 -0.04 1.89 1.96 3iv8B1 ILE 163 HG12 0.03 -0.07 -0.08 -0.04 1.49 1.32 3iv8B1 ILE 163 HG13 0.02 -0.02 -0.27 -0.04 1.21 0.91 3iv8B1 ILE 163 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.66 3iv8B1 ILE 163 HD13 0.03 0.03 -0.08 -0.04 0.88 0.81 3iv8B1 ALA 164 H -0.03 0.17 0.08 -0.55 8.40 8.08 3iv8B1 ALA 164 HA -0.05 0.26 0.76 -0.75 4.34 4.56 3iv8B1 ALA 164 HB3 -0.08 0.04 -0.11 -0.04 1.41 1.22 3iv8B1 LYS 165 H -0.02 0.40 0.15 -0.55 8.42 8.39 3iv8B1 LYS 165 HA -0.08 0.38 0.96 -0.75 4.32 4.82 3iv8B1 LYS 165 HB2 -0.32 0.05 -0.31 -0.04 1.87 1.25 3iv8B1 LYS 165 HB3 -0.36 -0.12 -0.04 -0.04 1.79 1.23 3iv8B1 LYS 165 HG2 -0.20 -0.01 -0.43 -0.04 1.46 0.78 3iv8B1 LYS 165 HG3 -0.32 0.09 -0.17 -0.04 1.46 1.02 3iv8B1 LYS 165 HD2 -1.63 -0.04 -0.22 -0.04 1.69 -0.24 3iv8B1 LYS 165 HD3 -0.53 -0.10 -0.31 -0.04 1.68 0.69 3iv8B1 LYS 165 HE2 -1.28 0.02 -0.24 -0.04 2.99 1.45 3iv8B1 LYS 165 HE3 -0.81 0.07 -0.19 -0.04 2.99 2.02 3iv8B1 VAL 166 H 0.01 0.68 0.27 -0.55 8.24 8.64 3iv8B1 VAL 166 HA 0.14 0.16 0.93 -0.75 4.13 4.61 3iv8B1 VAL 166 HB 0.08 0.00 0.02 -0.04 2.12 2.18 3iv8B1 VAL 166 HG13 0.14 0.01 -0.11 -0.04 0.97 0.96 3iv8B1 VAL 166 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 3iv8B1 THR 167 H 0.15 0.62 0.21 -0.55 8.28 8.72 3iv8B1 THR 167 HA 0.13 0.37 0.97 -0.75 4.39 5.11 3iv8B1 THR 167 HB 0.15 -0.16 0.10 -0.04 4.32 4.37 3iv8B1 THR 167 HG23 0.14 -0.00 -0.35 -0.04 1.22 0.97 3iv8B1 LEU 168 H 0.11 0.80 0.34 -0.55 8.37 9.08 3iv8B1 LEU 168 HA 0.10 0.09 0.60 -0.75 4.35 4.38 3iv8B1 LEU 168 HB2 0.17 0.13 0.10 -0.04 1.64 1.99 3iv8B1 LEU 168 HB3 0.18 0.01 -0.28 -0.04 1.64 1.51 3iv8B1 LEU 168 HG 0.11 0.07 -0.18 -0.04 1.64 1.60 3iv8B1 LEU 168 HD13 0.08 -0.01 -0.47 -0.04 0.93 0.48 3iv8B1 LEU 168 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.77 3iv8B1 ALA 169 H 0.09 0.60 0.36 -0.55 8.40 8.91 3iv8B1 ALA 169 HA 0.05 0.09 0.86 -0.75 4.34 4.58 3iv8B1 ALA 169 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 3iv8B1 PRO 170 HA 0.03 0.16 0.43 -0.51 4.44 4.55 3iv8B1 PRO 170 HB2 -0.03 0.06 -0.09 -0.04 2.28 2.18 3iv8B1 PRO 170 HB3 0.01 0.10 -0.04 -0.04 2.02 2.05 3iv8B1 PRO 170 HG2 -0.06 -0.06 -0.05 -0.04 2.03 1.81 3iv8B1 PRO 170 HG3 -0.07 0.13 0.02 -0.04 2.03 2.07 3iv8B1 PRO 170 HD2 0.00 -0.05 0.25 -0.04 3.68 3.84 3iv8B1 PRO 170 HD3 0.03 0.40 0.15 -0.04 3.65 4.20 3iv8B1 GLU 171 H -0.00 0.04 -0.17 -0.55 8.60 7.92 3iv8B1 GLU 171 HA -0.03 0.09 0.23 -0.75 4.29 3.83 3iv8B1 GLU 171 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 3iv8B1 GLU 171 HB3 -0.03 -0.11 0.05 -0.04 1.99 1.87 3iv8B1 GLU 171 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 3iv8B1 GLU 171 HG3 0.00 0.07 -0.16 -0.04 2.34 2.21 3iv8B1 ASN 172 H 0.01 0.04 -0.33 -0.55 8.53 7.71 3iv8B1 ASN 172 HA 0.00 0.25 0.88 -0.75 4.76 5.14 3iv8B1 ASN 172 HB2 0.02 -0.01 -0.02 -0.04 2.88 2.84 3iv8B1 ASN 172 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 3iv8B1 ASN 172 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 3iv8B1 ASN 172 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 3iv8B1 ASN 173 H 0.01 0.19 -0.38 -0.55 8.53 7.80 3iv8B1 ASN 173 HA 0.02 0.15 0.80 -0.75 4.76 4.98 3iv8B1 ASN 173 HB2 0.05 0.06 0.08 -0.04 2.88 3.03 3iv8B1 ASN 173 HB3 0.07 -0.04 0.08 -0.04 2.79 2.86 3iv8B1 ASN 173 HD21 0.13 -0.03 -0.06 -0.04 7.03 7.02 3iv8B1 ASN 173 HD22 0.09 0.37 0.09 -0.04 7.74 8.25 3iv8B1 LYS 174 H -0.00 0.09 0.12 -0.55 8.42 8.07 3iv8B1 LYS 174 HA -0.11 0.19 0.59 -0.75 4.32 4.24 3iv8B1 LYS 174 HB2 -0.57 0.02 0.13 -0.04 1.87 1.41 3iv8B1 LYS 174 HB3 -0.59 -0.15 -0.03 -0.04 1.79 0.97 3iv8B1 LYS 174 HG2 -0.19 -0.00 0.05 -0.04 1.46 1.28 3iv8B1 LYS 174 HG3 -0.14 0.08 0.04 -0.04 1.46 1.41 3iv8B1 LYS 174 HD2 -0.19 0.02 0.02 -0.04 1.69 1.49 3iv8B1 LYS 174 HD3 -0.30 -0.03 -0.01 -0.04 1.68 1.29 3iv8B1 LYS 174 HE2 -0.09 0.01 0.01 -0.04 2.99 2.89 3iv8B1 LYS 174 HE3 -0.07 0.04 0.02 -0.04 2.99 2.94 3iv8B1 PRO 175 HA -0.02 0.11 0.45 -0.51 4.44 4.46 3iv8B1 PRO 175 HB2 -0.04 -0.01 0.08 -0.04 2.28 2.27 3iv8B1 PRO 175 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 3iv8B1 PRO 175 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 3iv8B1 PRO 175 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 3iv8B1 PRO 175 HD2 -0.08 0.02 0.26 -0.04 3.68 3.84 3iv8B1 PRO 175 HD3 -0.05 0.47 0.31 -0.04 3.65 4.34 3iv8B1 GLU 176 H -0.11 0.14 -0.19 -0.55 8.60 7.90 3iv8B1 GLU 176 HA -0.03 0.10 0.22 -0.75 4.29 3.83 3iv8B1 GLU 176 HB2 -0.17 -0.02 -0.06 -0.04 2.09 1.80 3iv8B1 GLU 176 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 3iv8B1 GLU 176 HG2 -0.07 0.03 0.01 -0.04 2.34 2.28 3iv8B1 GLU 176 HG3 -0.04 0.06 0.03 -0.04 2.34 2.35 3iv8B1 HIS 177 H -0.07 0.44 -0.79 -0.55 8.41 7.45 3iv8B1 HIS 177 HA -0.03 0.04 0.38 -0.75 4.63 4.26 3iv8B1 HIS 177 HB2 -0.05 0.25 0.07 -0.04 3.26 3.49 3iv8B1 HIS 177 HB3 -0.07 0.00 -0.08 -0.04 3.20 3.00 3iv8B1 HIS 177 HD2 -0.05 0.06 -0.16 -0.04 6.97 6.78 3iv8B1 HIS 177 HE1 -0.10 0.17 -0.36 -0.04 7.75 7.42 3iv8B1 ILE 178 H 0.07 0.33 0.03 -0.55 8.25 8.13 3iv8B1 ILE 178 HA 0.06 0.04 0.49 -0.75 4.18 4.02 3iv8B1 ILE 178 HB 0.03 0.12 0.10 -0.04 1.89 2.10 3iv8B1 ILE 178 HG12 0.06 -0.02 -0.06 -0.04 1.49 1.42 3iv8B1 ILE 178 HG13 0.05 -0.04 0.05 -0.04 1.21 1.23 3iv8B1 ILE 178 HG23 0.06 0.04 -0.21 -0.04 0.93 0.78 3iv8B1 ILE 178 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3iv8B1 GLU 179 H 0.03 0.27 -0.22 -0.55 8.60 8.13 3iv8B1 GLU 179 HA 0.03 0.21 0.41 -0.75 4.29 4.18 3iv8B1 GLU 179 HB2 0.01 -0.10 0.11 -0.04 2.09 2.06 3iv8B1 GLU 179 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 3iv8B1 GLU 179 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 3iv8B1 GLU 179 HG3 0.01 0.15 0.06 -0.04 2.34 2.53 3iv8B1 LYS 180 H 0.05 0.43 -0.17 -0.55 8.42 8.17 3iv8B1 LYS 180 HA 0.03 0.04 0.43 -0.75 4.32 4.06 3iv8B1 LYS 180 HB2 0.07 0.04 0.13 -0.04 1.87 2.07 3iv8B1 LYS 180 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 3iv8B1 LYS 180 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 3iv8B1 LYS 180 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 3iv8B1 LYS 180 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.61 3iv8B1 LYS 180 HD3 0.09 -0.03 -0.05 -0.04 1.68 1.65 3iv8B1 LYS 180 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 3iv8B1 LYS 180 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 3iv8B1 LEU 181 H 0.04 0.40 -0.24 -0.55 8.37 8.03 3iv8B1 LEU 181 HA 0.02 0.02 0.44 -0.75 4.35 4.08 3iv8B1 LEU 181 HB2 0.04 0.10 0.14 -0.04 1.64 1.89 3iv8B1 LEU 181 HB3 0.03 0.03 -0.08 -0.04 1.64 1.58 3iv8B1 LEU 181 HG 0.02 -0.03 0.01 -0.04 1.64 1.59 3iv8B1 LEU 181 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 3iv8B1 LEU 181 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.78 3iv8B1 VAL 182 H 0.03 0.47 -0.12 -0.55 8.24 8.07 3iv8B1 VAL 182 HA 0.03 0.27 0.54 -0.75 4.13 4.21 3iv8B1 VAL 182 HB 0.03 -0.00 0.11 -0.04 2.12 2.21 3iv8B1 VAL 182 HG13 0.03 -0.00 0.05 -0.04 0.97 1.00 3iv8B1 VAL 182 HG23 0.04 0.17 0.10 -0.04 0.95 1.22 3iv8B1 LYS 183 H 0.02 0.43 -0.02 -0.55 8.42 8.29 3iv8B1 LYS 183 HA 0.01 0.04 0.47 -0.75 4.32 4.10 3iv8B1 LYS 183 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 3iv8B1 LYS 183 HB3 0.01 0.03 0.03 -0.04 1.79 1.83 3iv8B1 LYS 183 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 3iv8B1 LYS 183 HG3 0.01 0.00 0.10 -0.04 1.46 1.53 3iv8B1 LYS 183 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3iv8B1 LYS 183 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 3iv8B1 LYS 183 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 3iv8B1 LYS 183 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 3iv8B1 ALA 184 H 0.02 0.30 -0.41 -0.55 8.40 7.76 3iv8B1 ALA 184 HA 0.01 0.03 0.68 -0.75 4.34 4.31 3iv8B1 ALA 184 HB3 0.01 0.01 0.20 -0.04 1.41 1.59 3iv8B1 GLY 185 H 0.01 0.46 -0.49 -0.55 8.43 7.86 3iv8B1 GLY 185 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 3iv8B1 GLY 185 HA3 0.00 0.03 0.48 -0.51 4.01 4.02 3iv8B1 ILE 186 H 0.01 0.38 -0.03 -0.55 8.25 8.07 3iv8B1 ILE 186 HA -0.01 0.32 0.90 -0.75 4.18 4.63 3iv8B1 ILE 186 HB 0.02 -0.05 -0.03 -0.04 1.89 1.79 3iv8B1 ILE 186 HG12 0.00 0.38 -0.03 -0.04 1.49 1.80 3iv8B1 ILE 186 HG13 0.01 0.04 -0.22 -0.04 1.21 1.00 3iv8B1 ILE 186 HG23 0.01 -0.02 -0.47 -0.04 0.93 0.41 3iv8B1 ILE 186 HD13 0.02 -0.07 -0.14 -0.04 0.88 0.65 3iv8B1 VAL 187 H -0.05 0.70 0.32 -0.55 8.24 8.66 3iv8B1 VAL 187 HA 0.00 0.09 0.56 -0.75 4.13 4.03 3iv8B1 VAL 187 HB -0.14 0.01 0.19 -0.04 2.12 2.14 3iv8B1 VAL 187 HG13 -0.08 -0.05 -0.22 -0.04 0.97 0.58 3iv8B1 VAL 187 HG23 -0.07 0.05 0.09 -0.04 0.95 0.99 3iv8B1 VAL 188 H 0.05 0.26 0.20 -0.55 8.24 8.20 3iv8B1 VAL 188 HA 0.04 0.20 1.17 -0.75 4.13 4.79 3iv8B1 VAL 188 HB 0.08 0.02 0.04 -0.04 2.12 2.22 3iv8B1 VAL 188 HG13 0.09 -0.04 -0.21 -0.04 0.97 0.76 3iv8B1 VAL 188 HG23 0.05 0.06 -0.16 -0.04 0.95 0.86 3iv8B1 SER 189 H 0.08 0.86 0.35 -0.55 8.46 9.20 3iv8B1 SER 189 HA 0.20 0.25 0.91 -0.75 4.49 5.11 3iv8B1 SER 189 HB2 0.09 0.02 -0.29 -0.04 3.95 3.73 3iv8B1 SER 189 HB3 0.07 -0.00 -0.11 -0.04 3.93 3.85 3iv8B1 ILE 190 H 0.19 0.69 0.41 -0.55 8.25 9.00 3iv8B1 ILE 190 HA 0.10 0.35 0.91 -0.75 4.18 4.79 3iv8B1 ILE 190 HB 0.13 0.03 0.13 -0.04 1.89 2.15 3iv8B1 ILE 190 HG12 0.05 -0.06 -0.13 -0.04 1.49 1.31 3iv8B1 ILE 190 HG13 0.04 0.05 0.21 -0.04 1.21 1.47 3iv8B1 ILE 190 HG23 0.20 0.06 0.11 -0.04 0.93 1.26 3iv8B1 ILE 190 HD13 -0.06 -0.03 0.02 -0.04 0.88 0.77 3iv8B1 GLY 191 H 0.08 0.50 0.19 -0.55 8.43 8.66 3iv8B1 GLY 191 HA2 0.04 0.14 0.42 -0.51 4.01 4.11 3iv8B1 GLY 191 HA3 0.07 0.03 0.29 -0.51 4.01 3.89 3iv8B1 HIS 192 H -0.12 0.33 0.20 -0.55 8.41 8.27 3iv8B1 HIS 192 HA 0.05 0.21 0.47 -0.75 4.63 4.60 3iv8B1 HIS 192 HB2 -0.07 -0.05 -0.32 -0.04 3.26 2.78 3iv8B1 HIS 192 HB3 -0.10 0.03 0.16 -0.04 3.20 3.25 3iv8B1 HIS 192 HD2 0.02 -0.06 -0.18 -0.04 6.97 6.70 3iv8B1 HIS 192 HE1 0.22 -0.12 -0.04 -0.04 7.75 7.77 3iv8B1 THR 193 H 0.03 0.39 0.05 -0.55 8.28 8.20 3iv8B1 THR 193 HA 0.04 0.08 0.86 -0.75 4.39 4.62 3iv8B1 THR 193 HB 0.04 0.19 -0.01 -0.04 4.32 4.50 3iv8B1 THR 193 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 3iv8B1 ASN 194 H 0.02 0.12 0.11 -0.55 8.53 8.23 3iv8B1 ASN 194 HA 0.01 0.24 0.85 -0.75 4.76 5.11 3iv8B1 ASN 194 HB2 0.02 -0.08 -0.03 -0.04 2.88 2.75 3iv8B1 ASN 194 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 3iv8B1 ASN 194 HD21 0.01 0.04 0.00 -0.04 7.03 7.05 3iv8B1 ASN 194 HD22 0.01 -0.03 0.06 -0.04 7.74 7.74 3iv8B1 ALA 195 H -0.00 0.06 -0.21 -0.55 8.40 7.70 3iv8B1 ALA 195 HA -0.02 0.04 0.23 -0.75 4.34 3.84 3iv8B1 ALA 195 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.31 3iv8B1 THR 196 H -0.02 0.05 0.14 -0.55 8.28 7.91 3iv8B1 THR 196 HA 0.02 0.22 0.67 -0.75 4.39 4.54 3iv8B1 THR 196 HB 0.05 -0.05 0.19 -0.04 4.32 4.46 3iv8B1 THR 196 HG23 0.01 0.06 0.07 -0.04 1.22 1.32 3iv8B1 TYR 197 H 0.15 0.12 0.10 -0.55 8.29 8.11 3iv8B1 TYR 197 HA -0.04 0.27 0.49 -0.75 4.56 4.52 3iv8B1 TYR 197 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 3iv8B1 TYR 197 HB3 -0.01 -0.05 0.16 -0.04 2.98 3.04 3iv8B1 TYR 197 HD2 0.00 -0.04 -0.12 -0.04 7.15 6.95 3iv8B1 TYR 197 HE2 0.03 0.09 -0.11 -0.04 6.85 6.81 3iv8B1 SER 198 H 0.10 0.10 -0.05 -0.55 8.46 8.06 3iv8B1 SER 198 HA -0.16 0.15 0.33 -0.75 4.49 4.05 3iv8B1 SER 198 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.89 3iv8B1 SER 198 HB3 -0.03 0.09 -0.07 -0.04 3.93 3.87 3iv8B1 GLU 199 H -0.07 -0.03 -0.27 -0.55 8.60 7.69 3iv8B1 GLU 199 HA -0.11 0.13 0.43 -0.75 4.29 3.98 3iv8B1 GLU 199 HB2 -0.08 -0.10 0.06 -0.04 2.09 1.93 3iv8B1 GLU 199 HB3 -0.08 0.07 0.02 -0.04 1.99 1.96 3iv8B1 GLU 199 HG2 -0.04 0.15 0.04 -0.04 2.34 2.45 3iv8B1 GLU 199 HG3 -0.04 -0.09 0.05 -0.04 2.34 2.22 3iv8B1 ALA 200 H -0.21 0.47 -0.30 -0.55 8.40 7.82 3iv8B1 ALA 200 HA -0.43 -0.01 0.41 -0.75 4.34 3.56 3iv8B1 ALA 200 HB3 -0.31 0.02 0.04 -0.04 1.41 1.12 3iv8B1 ARG 201 H -0.47 0.63 -0.08 -0.55 8.46 7.98 3iv8B1 ARG 201 HA -0.31 0.09 0.43 -0.75 4.34 3.80 3iv8B1 ARG 201 HB2 -0.39 0.03 0.11 -0.04 1.90 1.61 3iv8B1 ARG 201 HB3 -0.17 -0.00 0.02 -0.04 1.80 1.60 3iv8B1 ARG 201 HG2 -0.12 0.04 -0.03 -0.04 1.67 1.52 3iv8B1 ARG 201 HG3 -0.99 -0.00 -0.00 -0.04 1.67 0.64 3iv8B1 ARG 201 HD2 -0.50 -0.04 -0.05 -0.04 3.22 2.58 3iv8B1 ARG 201 HD3 -0.21 -0.04 -0.03 -0.04 3.22 2.90 3iv8B1 LYS 202 H -0.22 0.45 -0.14 -0.55 8.42 7.96 3iv8B1 LYS 202 HA -0.08 0.03 0.44 -0.75 4.32 3.95 3iv8B1 LYS 202 HB2 -0.11 0.03 0.17 -0.04 1.87 1.91 3iv8B1 LYS 202 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 3iv8B1 LYS 202 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.39 3iv8B1 LYS 202 HG3 -0.09 0.13 0.06 -0.04 1.46 1.52 3iv8B1 LYS 202 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 3iv8B1 LYS 202 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.59 3iv8B1 LYS 202 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 3iv8B1 LYS 202 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 3iv8B1 SER 203 H -0.26 0.52 -0.19 -0.55 8.46 7.99 3iv8B1 SER 203 HA -0.05 -0.01 0.38 -0.75 4.49 4.05 3iv8B1 SER 203 HB2 -0.05 -0.07 0.07 -0.04 3.95 3.87 3iv8B1 SER 203 HB3 -0.15 0.02 0.10 -0.04 3.93 3.86 3iv8B1 PHE 204 H -0.31 0.43 -0.31 -0.55 8.34 7.60 3iv8B1 PHE 204 HA -0.00 0.19 0.60 -0.75 4.62 4.66 3iv8B1 PHE 204 HB2 -0.05 0.09 0.14 -0.04 3.15 3.29 3iv8B1 PHE 204 HB3 -0.02 0.01 0.02 -0.04 3.06 3.03 3iv8B1 PHE 204 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.08 3iv8B1 PHE 204 HE2 -0.04 -0.04 -0.25 -0.04 7.38 7.00 3iv8B1 PHE 204 HZ -0.05 -0.08 -0.20 -0.04 7.32 6.94 3iv8B1 GLU 205 H 0.05 0.43 -0.07 -0.55 8.60 8.46 3iv8B1 GLU 205 HA 0.05 0.04 0.44 -0.75 4.29 4.06 3iv8B1 GLU 205 HB2 -0.00 0.15 0.20 -0.04 2.09 2.39 3iv8B1 GLU 205 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 3iv8B1 GLU 205 HG2 0.04 0.05 0.06 -0.04 2.34 2.45 3iv8B1 GLU 205 HG3 -0.02 -0.09 -0.02 -0.04 2.34 2.18 3iv8B1 SER 206 H 0.02 0.32 -0.25 -0.55 8.46 8.00 3iv8B1 SER 206 HA 0.02 0.05 0.55 -0.75 4.49 4.35 3iv8B1 SER 206 HB2 0.02 0.08 0.02 -0.04 3.95 4.03 3iv8B1 SER 206 HB3 0.01 -0.10 0.07 -0.04 3.93 3.88 3iv8B1 GLY 207 H 0.09 0.30 -0.51 -0.55 8.43 7.77 3iv8B1 GLY 207 HA2 0.06 0.06 0.16 -0.51 4.01 3.79 3iv8B1 GLY 207 HA3 0.06 0.13 0.80 -0.51 4.01 4.49 3iv8B1 ILE 208 H 0.13 0.35 0.13 -0.55 8.25 8.31 3iv8B1 ILE 208 HA 0.14 0.17 0.72 -0.75 4.18 4.45 3iv8B1 ILE 208 HB 0.40 -0.07 -0.14 -0.04 1.89 2.04 3iv8B1 ILE 208 HG12 0.12 0.01 -0.14 -0.04 1.49 1.43 3iv8B1 ILE 208 HG13 0.10 0.11 0.00 -0.04 1.21 1.38 3iv8B1 ILE 208 HG23 0.26 0.03 0.03 -0.04 0.93 1.21 3iv8B1 ILE 208 HD13 0.07 -0.06 -0.14 -0.04 0.88 0.71 3iv8B1 THR 209 H 0.15 0.32 0.35 -0.55 8.28 8.54 3iv8B1 THR 209 HA -0.00 0.19 0.90 -0.75 4.39 4.72 3iv8B1 THR 209 HB 0.17 0.05 0.25 -0.04 4.32 4.75 3iv8B1 THR 209 HG23 0.07 0.08 -0.10 -0.04 1.22 1.23 3iv8B1 PHE 210 H 0.19 0.22 0.14 -0.55 8.34 8.34 3iv8B1 PHE 210 HA 0.08 0.33 0.84 -0.75 4.62 5.11 3iv8B1 PHE 210 HB2 0.02 0.10 -0.44 -0.04 3.15 2.79 3iv8B1 PHE 210 HB3 0.01 -0.13 -0.25 -0.04 3.06 2.65 3iv8B1 PHE 210 HD2 -0.04 0.03 -0.30 -0.04 7.28 6.93 3iv8B1 PHE 210 HE2 -0.07 -0.05 -0.15 -0.04 7.38 7.06 3iv8B1 PHE 210 HZ 0.00 -0.07 -0.19 -0.04 7.32 7.02 3iv8B1 ALA 211 H -0.45 0.40 0.17 -0.55 8.40 7.98 3iv8B1 ALA 211 HA 0.13 0.18 1.01 -0.75 4.34 4.91 3iv8B1 ALA 211 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.34 3iv8B1 THR 212 H 0.12 0.74 0.15 -0.55 8.28 8.74 3iv8B1 THR 212 HA 0.18 0.01 0.57 -0.75 4.39 4.39 3iv8B1 THR 212 HB 0.05 0.04 -0.10 -0.04 4.32 4.27 3iv8B1 THR 212 HG23 -0.41 -0.02 -0.21 -0.04 1.22 0.54 3iv8B1 HIS 213 H 0.08 0.03 0.05 -0.55 8.41 8.02 3iv8B1 HIS 213 HA 0.09 0.11 0.20 -0.75 4.63 4.27 3iv8B1 HIS 213 HB2 0.08 -0.02 0.02 -0.04 3.26 3.30 3iv8B1 HIS 213 HB3 0.08 -0.07 -0.04 -0.04 3.20 3.13 3iv8B1 HIS 213 HD2 0.13 -0.02 -0.10 -0.04 6.97 6.94 3iv8B1 HIS 213 HE1 -0.53 -0.03 -0.10 -0.04 7.75 7.04 3iv8B1 LEU 214 H 0.09 0.65 0.05 -0.55 8.37 8.62 3iv8B1 LEU 214 HA -0.04 -0.01 0.29 -0.75 4.35 3.84 3iv8B1 LEU 214 HB2 -0.05 0.08 -0.00 -0.04 1.64 1.63 3iv8B1 LEU 214 HB3 0.06 -0.05 -0.00 -0.04 1.64 1.60 3iv8B1 LEU 214 HG -0.61 -0.05 -0.23 -0.04 1.64 0.71 3iv8B1 LEU 214 HD13 -0.32 0.01 -0.07 -0.04 0.93 0.52 3iv8B1 LEU 214 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 3iv8B1 PHE 215 H -0.13 0.10 0.06 -0.55 8.34 7.82 3iv8B1 PHE 215 HA 0.00 -0.06 0.32 -0.75 4.62 4.13 3iv8B1 PHE 215 HB2 0.04 0.39 0.37 -0.04 3.15 3.91 3iv8B1 PHE 215 HB3 0.02 -0.03 0.04 -0.04 3.06 3.06 3iv8B1 PHE 215 HD2 0.03 0.04 -0.09 -0.04 7.28 7.22 3iv8B1 PHE 215 HE2 0.09 0.03 -0.06 -0.04 7.38 7.39 3iv8B1 PHE 215 HZ 0.17 0.03 -0.03 -0.04 7.32 7.44 3iv8B1 ASN 216 H 0.14 0.48 -0.47 -0.55 8.53 8.13 3iv8B1 ASN 216 HA 0.03 0.07 0.87 -0.75 4.76 4.98 3iv8B1 ASN 216 HB2 -0.45 0.06 0.02 -0.04 2.88 2.46 3iv8B1 ASN 216 HB3 -0.12 -0.07 0.04 -0.04 2.79 2.59 3iv8B1 ASN 216 HD21 0.14 0.34 0.01 -0.04 7.03 7.48 3iv8B1 ASN 216 HD22 0.07 -0.03 -0.02 -0.04 7.74 7.71 3iv8B1 ALA 217 H -0.01 0.13 0.15 -0.55 8.40 8.13 3iv8B1 ALA 217 HA -0.01 0.00 0.30 -0.75 4.34 3.88 3iv8B1 ALA 217 HB3 -0.24 0.06 -0.01 -0.04 1.41 1.17 3iv8B1 MET 218 H 0.02 0.28 -0.08 -0.55 8.47 8.14 3iv8B1 MET 218 HA 0.01 0.04 0.75 -0.75 4.52 4.56 3iv8B1 MET 218 HB2 0.02 0.33 -0.56 -0.04 2.15 1.91 3iv8B1 MET 218 HB3 0.02 -0.04 -0.41 -0.04 2.03 1.55 3iv8B1 MET 218 HG2 -0.04 -0.02 -0.19 -0.04 2.63 2.34 3iv8B1 MET 218 HG3 -0.01 -0.01 -0.08 -0.04 2.56 2.42 3iv8B1 MET 218 HE3 0.02 0.11 -0.22 -0.04 2.10 1.97 3iv8B1 THR 219 H 0.00 0.09 0.12 -0.55 8.28 7.94 3iv8B1 THR 219 HA 0.02 0.21 0.66 -0.75 4.39 4.53 3iv8B1 THR 219 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 3iv8B1 THR 219 HG23 0.00 0.09 0.11 -0.04 1.22 1.39 3iv8B1 PRO 220 HA 0.02 0.07 0.48 -0.51 4.44 4.51 3iv8B1 PRO 220 HB2 0.09 0.07 -0.00 -0.04 2.28 2.39 3iv8B1 PRO 220 HB3 0.10 0.09 0.08 -0.04 2.02 2.25 3iv8B1 PRO 220 HG2 0.04 0.00 -0.06 -0.04 2.03 1.97 3iv8B1 PRO 220 HG3 0.04 0.05 0.05 -0.04 2.03 2.14 3iv8B1 PRO 220 HD2 0.03 0.04 0.20 -0.04 3.68 3.90 3iv8B1 PRO 220 HD3 0.03 0.23 0.28 -0.04 3.65 4.15 3iv8B1 MET 221 H 0.07 0.12 0.11 -0.55 8.47 8.23 3iv8B1 MET 221 HA 0.02 0.25 0.68 -0.75 4.52 4.72 3iv8B1 MET 221 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 3iv8B1 MET 221 HB3 0.10 -0.03 0.16 -0.04 2.03 2.21 3iv8B1 MET 221 HG2 0.05 -0.03 -0.24 -0.04 2.63 2.37 3iv8B1 MET 221 HG3 0.02 -0.00 0.03 -0.04 2.56 2.56 3iv8B1 MET 221 HE3 0.18 -0.01 -0.05 -0.04 2.10 2.17 3iv8B1 VAL 222 H 0.02 0.60 0.14 -0.55 8.24 8.45 3iv8B1 VAL 222 HA 0.03 0.22 0.77 -0.75 4.13 4.39 3iv8B1 VAL 222 HB 0.02 -0.06 0.10 -0.04 2.12 2.13 3iv8B1 VAL 222 HG13 0.03 0.05 -0.19 -0.04 0.97 0.81 3iv8B1 VAL 222 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.80 3iv8B1 GLY 223 H 0.01 0.16 0.08 -0.55 8.43 8.13 3iv8B1 GLY 223 HA2 -0.00 0.10 0.18 -0.51 4.01 3.78 3iv8B1 GLY 223 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 3iv8B1 ARG 224 H -0.00 0.05 -0.10 -0.55 8.46 7.86 3iv8B1 ARG 224 HA -0.02 0.21 0.62 -0.75 4.34 4.40 3iv8B1 ARG 224 HB2 -0.00 -0.05 0.06 -0.04 1.90 1.87 3iv8B1 ARG 224 HB3 -0.00 0.01 0.10 -0.04 1.80 1.87 3iv8B1 ARG 224 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 3iv8B1 ARG 224 HG3 -0.01 0.00 -0.07 -0.04 1.67 1.56 3iv8B1 ARG 224 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3iv8B1 ARG 224 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 3iv8B1 GLU 225 H -0.01 0.42 -0.49 -0.55 8.60 7.98 3iv8B1 GLU 225 HA -0.01 0.12 0.74 -0.75 4.29 4.40 3iv8B1 GLU 225 HB2 0.01 0.11 -0.10 -0.04 2.09 2.07 3iv8B1 GLU 225 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3iv8B1 GLU 225 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 3iv8B1 GLU 225 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 3iv8B1 PRO 226 HA -0.03 0.09 0.28 -0.51 4.44 4.27 3iv8B1 PRO 226 HB2 -0.15 0.00 -0.06 -0.04 2.28 2.04 3iv8B1 PRO 226 HB3 -0.17 0.08 0.03 -0.04 2.02 1.92 3iv8B1 PRO 226 HG2 -0.69 0.04 0.02 -0.04 2.03 1.36 3iv8B1 PRO 226 HG3 -0.24 0.15 0.01 -0.04 2.03 1.91 3iv8B1 PRO 226 HD2 -0.06 -0.06 0.17 -0.04 3.68 3.69 3iv8B1 PRO 226 HD3 -0.09 0.25 -0.05 -0.04 3.65 3.72 3iv8B1 GLY 227 H 0.06 -0.11 -0.42 -0.55 8.43 7.41 3iv8B1 GLY 227 HA2 0.04 -0.03 0.15 -0.51 4.01 3.67 3iv8B1 GLY 227 HA3 0.02 0.30 0.10 -0.51 4.01 3.92 3iv8B1 VAL 228 H -0.00 0.30 0.11 -0.55 8.24 8.10 3iv8B1 VAL 228 HA 0.00 0.09 0.51 -0.75 4.13 3.98 3iv8B1 VAL 228 HB -0.02 0.00 0.15 -0.04 2.12 2.21 3iv8B1 VAL 228 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 3iv8B1 VAL 228 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 3iv8B1 VAL 229 H -0.10 0.42 0.06 -0.55 8.24 8.07 3iv8B1 VAL 229 HA -0.41 0.06 0.35 -0.75 4.13 3.38 3iv8B1 VAL 229 HB -0.18 -0.04 0.09 -0.04 2.12 1.95 3iv8B1 VAL 229 HG13 -0.70 0.02 -0.13 -0.04 0.97 0.12 3iv8B1 VAL 229 HG23 -0.39 0.02 0.01 -0.04 0.95 0.54 3iv8B1 GLY 230 H -0.05 0.44 -0.35 -0.55 8.43 7.92 3iv8B1 GLY 230 HA2 0.02 0.05 0.35 -0.51 4.01 3.91 3iv8B1 GLY 230 HA3 0.03 0.03 0.18 -0.51 4.01 3.74 3iv8B1 ALA 231 H 0.21 0.42 -0.31 -0.55 8.40 8.17 3iv8B1 ALA 231 HA 0.36 -0.00 0.41 -0.75 4.34 4.35 3iv8B1 ALA 231 HB3 0.08 0.00 0.07 -0.04 1.41 1.52 3iv8B1 ILE 232 H 0.01 0.51 -0.32 -0.55 8.25 7.90 3iv8B1 ILE 232 HA -0.05 0.08 0.33 -0.75 4.18 3.79 3iv8B1 ILE 232 HB -0.24 0.02 0.05 -0.04 1.89 1.68 3iv8B1 ILE 232 HG12 0.02 0.04 -0.12 -0.04 1.49 1.38 3iv8B1 ILE 232 HG13 0.12 0.00 -0.06 -0.04 1.21 1.23 3iv8B1 ILE 232 HG23 -0.12 0.01 -0.19 -0.04 0.93 0.59 3iv8B1 ILE 232 HD13 -0.09 -0.06 -0.17 -0.04 0.88 0.51 3iv8B1 TYR 233 H -0.07 0.39 -0.14 -0.55 8.29 7.92 3iv8B1 TYR 233 HA -0.04 0.09 0.39 -0.75 4.56 4.24 3iv8B1 TYR 233 HB2 0.01 0.04 0.11 -0.04 3.06 3.19 3iv8B1 TYR 233 HB3 -0.00 -0.04 0.00 -0.04 2.98 2.90 3iv8B1 TYR 233 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.98 3iv8B1 TYR 233 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.71 3iv8B1 ASP 234 H 0.16 0.33 -0.57 -0.55 8.40 7.77 3iv8B1 ASP 234 HA 0.09 0.09 0.53 -0.75 4.63 4.58 3iv8B1 ASP 234 HB2 0.22 0.04 -0.02 -0.04 2.71 2.91 3iv8B1 ASP 234 HB3 0.28 0.01 -0.02 -0.04 2.70 2.92 3iv8B1 THR 235 H 0.02 0.38 -0.46 -0.55 8.28 7.67 3iv8B1 THR 235 HA -0.02 0.18 1.04 -0.75 4.39 4.83 3iv8B1 THR 235 HB -0.28 0.05 0.12 -0.04 4.32 4.16 3iv8B1 THR 235 HG23 -0.21 -0.05 -0.06 -0.04 1.22 0.86 3iv8B1 PRO 236 HA -0.12 0.15 0.23 -0.51 4.44 4.19 3iv8B1 PRO 236 HB2 -0.08 -0.00 -0.04 -0.04 2.28 2.12 3iv8B1 PRO 236 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 3iv8B1 PRO 236 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.98 3iv8B1 PRO 236 HG3 -0.04 0.06 0.02 -0.04 2.03 2.03 3iv8B1 PRO 236 HD2 -0.05 0.02 0.16 -0.04 3.68 3.77 3iv8B1 PRO 236 HD3 -0.02 0.35 0.15 -0.04 3.65 4.09 3iv8B1 GLU 237 H -0.14 0.03 -0.37 -0.55 8.60 7.58 3iv8B1 GLU 237 HA -0.15 0.10 0.38 -0.75 4.29 3.86 3iv8B1 GLU 237 HB2 -0.11 0.02 0.00 -0.04 2.09 1.96 3iv8B1 GLU 237 HB3 -0.06 0.03 0.10 -0.04 1.99 2.02 3iv8B1 GLU 237 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.26 3iv8B1 GLU 237 HG3 -0.06 -0.01 -0.07 -0.04 2.34 2.16 3iv8B1 VAL 238 H -0.28 0.46 -0.34 -0.55 8.24 7.53 3iv8B1 VAL 238 HA -0.20 0.13 0.27 -0.75 4.13 3.58 3iv8B1 VAL 238 HB -0.46 0.15 0.09 -0.04 2.12 1.85 3iv8B1 VAL 238 HG13 -0.30 -0.05 -0.42 -0.04 0.97 0.16 3iv8B1 VAL 238 HG23 -1.19 -0.03 -0.12 -0.04 0.95 -0.44 3iv8B1 TYR 239 H 0.04 0.61 0.32 -0.55 8.29 8.71 3iv8B1 TYR 239 HA -0.22 0.24 0.68 -0.75 4.56 4.50 3iv8B1 TYR 239 HB2 -0.19 0.04 0.26 -0.04 3.06 3.14 3iv8B1 TYR 239 HB3 -0.52 -0.13 0.00 -0.04 2.98 2.30 3iv8B1 TYR 239 HD2 0.00 0.10 0.08 -0.04 7.15 7.30 3iv8B1 TYR 239 HE2 -0.01 0.03 0.02 -0.04 6.85 6.86 3iv8B1 ALA 240 H -0.19 0.70 0.35 -0.55 8.40 8.72 3iv8B1 ALA 240 HA -0.41 0.05 0.95 -0.75 4.34 4.18 3iv8B1 ALA 240 HB3 -0.11 -0.00 -0.07 -0.04 1.41 1.19 3iv8B1 GLY 241 H -0.18 0.54 0.28 -0.55 8.43 8.52 3iv8B1 GLY 241 HA2 0.09 0.39 0.83 -0.51 4.01 4.81 3iv8B1 GLY 241 HA3 0.20 -0.10 0.32 -0.51 4.01 3.93 3iv8B1 ILE 242 H 0.11 0.53 0.41 -0.55 8.25 8.75 3iv8B1 ILE 242 HA 0.13 0.08 0.84 -0.75 4.18 4.48 3iv8B1 ILE 242 HB 0.11 0.08 -0.37 -0.04 1.89 1.67 3iv8B1 ILE 242 HG12 0.13 -0.05 -0.26 -0.04 1.49 1.27 3iv8B1 ILE 242 HG13 0.18 0.03 0.02 -0.04 1.21 1.40 3iv8B1 ILE 242 HG23 0.10 0.03 -0.18 -0.04 0.93 0.84 3iv8B1 ILE 242 HD13 0.23 -0.01 -0.17 -0.04 0.88 0.90 3iv8B1 ILE 243 H 0.10 0.23 0.07 -0.55 8.25 8.10 3iv8B1 ILE 243 HA 0.03 0.32 0.83 -0.75 4.18 4.61 3iv8B1 ILE 243 HB -0.03 -0.03 0.13 -0.04 1.89 1.91 3iv8B1 ILE 243 HG12 -0.02 0.10 -0.35 -0.04 1.49 1.18 3iv8B1 ILE 243 HG13 0.08 -0.10 -0.26 -0.04 1.21 0.89 3iv8B1 ILE 243 HG23 -0.17 -0.04 -0.10 -0.04 0.93 0.58 3iv8B1 ILE 243 HD13 -0.16 0.01 -0.09 -0.04 0.88 0.59 3iv8B1 ALA 244 H 0.04 0.32 0.12 -0.55 8.40 8.34 3iv8B1 ALA 244 HA 0.05 0.14 0.79 -0.75 4.34 4.56 3iv8B1 ALA 244 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 3iv8B1 ASP 245 H 0.01 0.12 -0.08 -0.55 8.40 7.91 3iv8B1 ASP 245 HA 0.02 0.29 0.90 -0.75 4.63 5.08 3iv8B1 ASP 245 HB2 0.19 0.11 0.15 -0.04 2.71 3.13 3iv8B1 ASP 245 HB3 0.14 0.00 0.05 -0.04 2.70 2.85 3iv8B1 GLY 246 H -0.37 0.11 0.03 -0.55 8.43 7.65 3iv8B1 GLY 246 HA2 -1.20 0.03 0.33 -0.51 4.01 2.65 3iv8B1 GLY 246 HA3 -0.70 0.26 0.63 -0.51 4.01 3.68 3iv8B1 PHE 247 H -0.21 -0.07 -0.42 -0.55 8.34 7.09 3iv8B1 PHE 247 HA -0.11 0.27 0.84 -0.75 4.62 4.86 3iv8B1 PHE 247 HB2 -0.04 -0.05 0.01 -0.04 3.15 3.02 3iv8B1 PHE 247 HB3 -0.10 0.03 0.03 -0.04 3.06 2.98 3iv8B1 PHE 247 HD2 0.01 -0.05 -0.02 -0.04 7.28 7.17 3iv8B1 PHE 247 HE2 0.01 0.05 -0.02 -0.04 7.38 7.37 3iv8B1 PHE 247 HZ -0.00 0.07 -0.05 -0.04 7.32 7.29 3iv8B1 HIS 248 H 0.22 -0.06 0.05 -0.55 8.41 8.07 3iv8B1 HIS 248 HA 0.04 0.14 0.39 -0.75 4.63 4.44 3iv8B1 HIS 248 HB2 0.04 -0.01 0.12 -0.04 3.26 3.37 3iv8B1 HIS 248 HB3 0.04 0.07 0.01 -0.04 3.20 3.27 3iv8B1 HIS 248 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.90 3iv8B1 HIS 248 HE1 0.13 0.10 -0.44 -0.04 7.75 7.50 3iv8B1 VAL 249 H -0.04 0.03 -0.22 -0.55 8.24 7.46 3iv8B1 VAL 249 HA -0.10 0.18 0.78 -0.75 4.13 4.23 3iv8B1 VAL 249 HB 0.01 -0.02 -0.04 -0.04 2.12 2.03 3iv8B1 VAL 249 HG13 -0.07 0.06 -0.19 -0.04 0.97 0.73 3iv8B1 VAL 249 HG23 0.16 -0.01 -0.25 -0.04 0.95 0.81 3iv8B1 ASP 250 H -0.17 0.18 0.03 -0.55 8.40 7.90 3iv8B1 ASP 250 HA -0.21 0.13 0.55 -0.75 4.63 4.33 3iv8B1 ASP 250 HB2 -0.13 0.11 0.14 -0.04 2.71 2.79 3iv8B1 ASP 250 HB3 -0.12 -0.10 0.10 -0.04 2.70 2.53 3iv8B1 TYR 251 H -0.18 0.21 0.19 -0.55 8.29 7.96 3iv8B1 TYR 251 HA -0.01 0.07 0.37 -0.75 4.56 4.23 3iv8B1 TYR 251 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.07 3iv8B1 TYR 251 HB3 0.00 0.15 -0.16 -0.04 2.98 2.93 3iv8B1 TYR 251 HD2 -0.08 0.01 -0.00 -0.04 7.15 7.03 3iv8B1 TYR 251 HE2 -0.24 0.04 -0.11 -0.04 6.85 6.50 3iv8B1 ALA 252 H 0.07 0.08 -0.18 -0.55 8.40 7.82 3iv8B1 ALA 252 HA 0.06 0.17 0.55 -0.75 4.34 4.36 3iv8B1 ALA 252 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3iv8B1 ASN 253 H -0.03 0.21 -0.33 -0.55 8.53 7.83 3iv8B1 ASN 253 HA 0.06 0.07 0.36 -0.75 4.76 4.48 3iv8B1 ASN 253 HB2 -0.22 0.12 0.06 -0.04 2.88 2.80 3iv8B1 ASN 253 HB3 -0.22 0.02 -0.03 -0.04 2.79 2.51 3iv8B1 ASN 253 HD21 -0.35 0.02 0.02 -0.04 7.03 6.68 3iv8B1 ASN 253 HD22 -0.68 -0.01 0.04 -0.04 7.74 7.04 3iv8B1 ILE 254 H 0.09 0.27 -0.36 -0.55 8.25 7.71 3iv8B1 ILE 254 HA 0.19 0.05 0.35 -0.75 4.18 4.02 3iv8B1 ILE 254 HB 0.16 0.11 0.09 -0.04 1.89 2.20 3iv8B1 ILE 254 HG12 0.14 -0.01 -0.17 -0.04 1.49 1.40 3iv8B1 ILE 254 HG13 0.09 0.12 -0.15 -0.04 1.21 1.23 3iv8B1 ILE 254 HG23 0.11 0.00 -0.17 -0.04 0.93 0.83 3iv8B1 ILE 254 HD13 0.15 -0.00 -0.15 -0.04 0.88 0.84 3iv8B1 ARG 255 H 0.10 0.53 0.01 -0.55 8.46 8.55 3iv8B1 ARG 255 HA 0.10 0.03 0.41 -0.75 4.34 4.12 3iv8B1 ARG 255 HB2 0.05 0.11 0.20 -0.04 1.90 2.23 3iv8B1 ARG 255 HB3 0.06 0.04 0.20 -0.04 1.80 2.05 3iv8B1 ARG 255 HG2 0.05 -0.06 -0.16 -0.04 1.67 1.46 3iv8B1 ARG 255 HG3 0.06 -0.00 0.04 -0.04 1.67 1.72 3iv8B1 ARG 255 HD2 0.03 -0.06 0.00 -0.04 3.22 3.14 3iv8B1 ARG 255 HD3 0.02 0.26 0.07 -0.04 3.22 3.53 3iv8B1 ILE 256 H 0.08 0.50 -0.23 -0.55 8.25 8.05 3iv8B1 ILE 256 HA 0.01 0.02 0.38 -0.75 4.18 3.83 3iv8B1 ILE 256 HB 0.10 0.06 0.10 -0.04 1.89 2.11 3iv8B1 ILE 256 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 3iv8B1 ILE 256 HG13 0.04 0.03 0.04 -0.04 1.21 1.28 3iv8B1 ILE 256 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3iv8B1 ILE 256 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 3iv8B1 ALA 257 H 0.16 0.56 -0.17 -0.55 8.40 8.40 3iv8B1 ALA 257 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 3iv8B1 ALA 257 HB3 0.25 0.01 0.06 -0.04 1.41 1.69 3iv8B1 HIS 258 H 0.18 0.74 -0.18 -0.55 8.41 8.60 3iv8B1 HIS 258 HA 0.03 0.01 0.25 -0.75 4.63 4.17 3iv8B1 HIS 258 HB2 0.05 -0.03 0.02 -0.04 3.26 3.26 3iv8B1 HIS 258 HB3 0.03 0.13 0.12 -0.04 3.20 3.43 3iv8B1 HIS 258 HD2 0.08 0.14 0.02 -0.04 6.97 7.16 3iv8B1 HIS 258 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.62 3iv8B1 LYS 259 H 0.02 0.54 -0.10 -0.55 8.42 8.32 3iv8B1 LYS 259 HA -0.18 -0.01 0.40 -0.75 4.32 3.77 3iv8B1 LYS 259 HB2 -0.04 0.11 0.14 -0.04 1.87 2.04 3iv8B1 LYS 259 HB3 -0.06 -0.04 -0.02 -0.04 1.79 1.63 3iv8B1 LYS 259 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 3iv8B1 LYS 259 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 3iv8B1 LYS 259 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 3iv8B1 LYS 259 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3iv8B1 LYS 259 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 3iv8B1 LYS 259 HE3 0.04 0.01 -0.08 -0.04 2.99 2.91 3iv8B1 ILE 260 H -0.14 0.39 -0.33 -0.55 8.25 7.62 3iv8B1 ILE 260 HA -0.15 0.05 0.70 -0.75 4.18 4.03 3iv8B1 ILE 260 HB -0.34 0.09 0.14 -0.04 1.89 1.74 3iv8B1 ILE 260 HG12 -0.27 -0.06 -0.01 -0.04 1.49 1.12 3iv8B1 ILE 260 HG13 -0.25 0.07 -0.00 -0.04 1.21 0.99 3iv8B1 ILE 260 HG23 -0.22 -0.03 -0.08 -0.04 0.93 0.56 3iv8B1 ILE 260 HD13 -0.95 -0.05 -0.10 -0.04 0.88 -0.25 3iv8B1 LYS 261 H -0.11 0.46 0.02 -0.55 8.42 8.24 3iv8B1 LYS 261 HA -0.11 0.18 0.50 -0.75 4.32 4.15 3iv8B1 LYS 261 HB2 -0.01 0.03 -0.07 -0.04 1.87 1.79 3iv8B1 LYS 261 HB3 -0.07 -0.07 -0.21 -0.04 1.79 1.40 3iv8B1 LYS 261 HG2 0.03 -0.06 -0.21 -0.04 1.46 1.18 3iv8B1 LYS 261 HG3 0.13 -0.11 -0.10 -0.04 1.46 1.33 3iv8B1 LYS 261 HD2 0.05 -0.12 -0.23 -0.04 1.69 1.35 3iv8B1 LYS 261 HD3 -0.07 0.02 -0.15 -0.04 1.68 1.43 3iv8B1 LYS 261 HE2 -0.10 -0.07 -0.07 -0.04 2.99 2.72 3iv8B1 LYS 261 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.82 3iv8B1 GLY 262 H -0.26 0.71 0.13 -0.55 8.43 8.46 3iv8B1 GLY 262 HA2 -0.42 0.04 0.36 -0.51 4.01 3.48 3iv8B1 GLY 262 HA3 -0.19 -0.03 0.28 -0.51 4.01 3.56 3iv8B1 GLU 263 H -0.20 0.13 0.20 -0.55 8.60 8.18 3iv8B1 GLU 263 HA -1.11 0.04 0.44 -0.75 4.29 2.91 3iv8B1 GLU 263 HB2 -0.71 0.02 0.11 -0.04 2.09 1.46 3iv8B1 GLU 263 HB3 -0.36 -0.06 0.13 -0.04 1.99 1.65 3iv8B1 GLU 263 HG2 -0.18 -0.06 0.12 -0.04 2.34 2.18 3iv8B1 GLU 263 HG3 -0.28 0.14 -0.05 -0.04 2.34 2.12 3iv8B1 LYS 264 H -0.26 0.62 -0.38 -0.55 8.42 7.85 3iv8B1 LYS 264 HA -0.44 0.11 0.69 -0.75 4.32 3.92 3iv8B1 LYS 264 HB2 -0.27 0.23 0.10 -0.04 1.87 1.88 3iv8B1 LYS 264 HB3 -0.27 -0.02 0.00 -0.04 1.79 1.46 3iv8B1 LYS 264 HG2 -0.43 0.18 -0.25 -0.04 1.46 0.91 3iv8B1 LYS 264 HG3 -1.02 -0.11 -0.24 -0.04 1.46 0.05 3iv8B1 LYS 264 HD2 -0.69 -0.06 -0.22 -0.04 1.69 0.68 3iv8B1 LYS 264 HD3 -0.36 -0.06 -0.08 -0.04 1.68 1.13 3iv8B1 LYS 264 HE2 -0.32 0.51 0.07 -0.04 2.99 3.21 3iv8B1 LYS 264 HE3 -0.64 0.05 -0.12 -0.04 2.99 2.24 3iv8B1 LEU 265 H -0.01 0.44 -0.33 -0.55 8.37 7.92 3iv8B1 LEU 265 HA 0.04 0.18 0.84 -0.75 4.35 4.66 3iv8B1 LEU 265 HB2 0.10 -0.02 -0.11 -0.04 1.64 1.58 3iv8B1 LEU 265 HB3 0.24 0.01 0.02 -0.04 1.64 1.87 3iv8B1 LEU 265 HG 0.13 -0.02 -0.26 -0.04 1.64 1.45 3iv8B1 LEU 265 HD13 0.09 0.03 -0.13 -0.04 0.93 0.88 3iv8B1 LEU 265 HD23 0.18 -0.04 -0.20 -0.04 0.89 0.79 3iv8B1 VAL 266 H 0.08 0.74 0.34 -0.55 8.24 8.85 3iv8B1 VAL 266 HA 0.21 0.23 0.80 -0.75 4.13 4.62 3iv8B1 VAL 266 HB 0.15 -0.06 -0.09 -0.04 2.12 2.08 3iv8B1 VAL 266 HG13 0.22 -0.02 -0.21 -0.04 0.97 0.92 3iv8B1 VAL 266 HG23 0.28 0.02 -0.40 -0.04 0.95 0.81 3iv8B1 LEU 267 H 0.08 0.60 0.25 -0.55 8.37 8.75 3iv8B1 LEU 267 HA 0.07 0.16 0.88 -0.75 4.35 4.70 3iv8B1 LEU 267 HB2 -0.03 0.05 0.07 -0.04 1.64 1.69 3iv8B1 LEU 267 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.52 3iv8B1 LEU 267 HG 0.01 0.04 -0.08 -0.04 1.64 1.57 3iv8B1 LEU 267 HD13 -0.11 -0.02 -0.19 -0.04 0.93 0.57 3iv8B1 LEU 267 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3iv8B1 VAL 268 H 0.08 0.41 0.28 -0.55 8.24 8.45 3iv8B1 VAL 268 HA 0.07 0.17 0.84 -0.75 4.13 4.45 3iv8B1 VAL 268 HB 0.10 -0.12 0.07 -0.04 2.12 2.13 3iv8B1 VAL 268 HG13 0.16 0.01 -0.19 -0.04 0.97 0.91 3iv8B1 VAL 268 HG23 0.12 -0.01 -0.28 -0.04 0.95 0.75 3iv8B1 THR 269 H 0.05 0.14 0.16 -0.55 8.28 8.08 3iv8B1 THR 269 HA 0.01 0.14 0.82 -0.75 4.39 4.62 3iv8B1 THR 269 HB 0.00 0.20 0.02 -0.04 4.32 4.51 3iv8B1 THR 269 HG23 -0.01 -0.00 -0.27 -0.04 1.22 0.90 3iv8B1 ASP 270 H 0.07 0.38 0.23 -0.55 8.40 8.52 3iv8B1 ASP 270 HA 0.10 0.05 0.14 -0.75 4.63 4.17 3iv8B1 ASP 270 HB2 0.13 -0.05 -0.18 -0.04 2.71 2.56 3iv8B1 ASP 270 HB3 0.02 0.12 0.04 -0.04 2.70 2.83 3iv8B1 ALA 271 H 0.01 0.02 -0.23 -0.55 8.40 7.65 3iv8B1 ALA 271 HA 0.01 0.02 0.05 -0.75 4.34 3.67 3iv8B1 ALA 271 HB3 -0.05 0.06 0.05 -0.04 1.41 1.43 3iv8B1 THR 272 H -0.11 0.24 0.25 -0.55 8.28 8.11 3iv8B1 THR 272 HA -0.20 0.06 0.65 -0.75 4.39 4.14 3iv8B1 THR 272 HB -0.55 -0.10 0.02 -0.04 4.32 3.65 3iv8B1 THR 272 HG23 -0.11 0.02 -0.12 -0.04 1.22 0.96 3iv8B1 ALA 273 H -0.63 0.13 -0.15 -0.55 8.40 7.21 3iv8B1 ALA 273 HA -0.35 0.00 0.01 -0.75 4.34 3.25 3iv8B1 ALA 273 HB3 -0.72 0.01 -0.33 -0.04 1.41 0.33 3iv8B1 PRO 274 HA -0.41 0.04 0.27 -0.51 4.44 3.83 3iv8B1 PRO 274 HB2 -1.37 0.02 -0.21 -0.04 2.28 0.68 3iv8B1 PRO 274 HB3 -0.74 0.00 -0.16 -0.04 2.02 1.09 3iv8B1 PRO 274 HG2 -0.30 0.04 -0.22 -0.04 2.03 1.50 3iv8B1 PRO 274 HG3 -0.08 0.05 -0.27 -0.04 2.03 1.69 3iv8B1 PRO 274 HD2 -0.73 -0.02 -0.66 -0.04 3.68 2.22 3iv8B1 PRO 274 HD3 -1.38 0.08 -0.22 -0.04 3.65 2.10 3iv8B1 ALA 275 H -0.28 0.43 -0.13 -0.55 8.40 7.87 3iv8B1 ALA 275 HA -0.11 0.05 0.52 -0.75 4.34 4.04 3iv8B1 ALA 275 HB3 -0.11 -0.02 -0.01 -0.04 1.41 1.22 3iv8B1 GLY 276 H -0.05 0.12 0.25 -0.55 8.43 8.20 3iv8B1 GLY 276 HA2 -0.04 0.02 0.35 -0.51 4.01 3.82 3iv8B1 GLY 276 HA3 -0.08 0.05 0.44 -0.51 4.01 3.91 3iv8B1 ALA 277 H -0.10 0.48 0.09 -0.55 8.40 8.31 3iv8B1 ALA 277 HA -0.07 0.13 0.57 -0.75 4.34 4.21 3iv8B1 ALA 277 HB3 -0.16 -0.02 -0.19 -0.04 1.41 0.99 3iv8B1 GLU 278 H -0.04 0.22 0.05 -0.55 8.60 8.28 3iv8B1 GLU 278 HA 0.06 0.18 0.95 -0.75 4.29 4.72 3iv8B1 GLU 278 HB2 0.01 -0.01 0.14 -0.04 2.09 2.18 3iv8B1 GLU 278 HB3 0.03 0.01 0.05 -0.04 1.99 2.05 3iv8B1 GLU 278 HG2 0.07 0.11 0.07 -0.04 2.34 2.55 3iv8B1 GLU 278 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.19 3iv8B1 MET 279 H 0.07 0.24 0.04 -0.55 8.47 8.28 3iv8B1 MET 279 HA -0.02 0.19 0.71 -0.75 4.52 4.65 3iv8B1 MET 279 HB2 -0.11 -0.05 0.17 -0.04 2.15 2.11 3iv8B1 MET 279 HB3 -0.10 0.08 -0.21 -0.04 2.03 1.76 3iv8B1 MET 279 HG2 -0.17 -0.03 -0.20 -0.04 2.63 2.18 3iv8B1 MET 279 HG3 -0.03 0.01 -0.27 -0.04 2.56 2.22 3iv8B1 MET 279 HE3 -0.12 0.06 -0.07 -0.04 2.10 1.93 3iv8B1 ASP 280 H -0.12 0.13 0.22 -0.55 8.40 8.08 3iv8B1 ASP 280 HA 0.16 0.24 0.74 -0.75 4.63 5.01 3iv8B1 ASP 280 HB2 -0.05 -0.02 0.10 -0.04 2.71 2.71 3iv8B1 ASP 280 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 3iv8B1 TYR 281 H -0.23 0.28 0.28 -0.55 8.29 8.07 3iv8B1 TYR 281 HA 0.08 0.26 0.56 -0.75 4.56 4.69 3iv8B1 TYR 281 HB2 -0.38 -0.02 -0.10 -0.04 3.06 2.52 3iv8B1 TYR 281 HB3 -0.19 0.10 -0.06 -0.04 2.98 2.79 3iv8B1 TYR 281 HD2 -0.05 0.02 -0.35 -0.04 7.15 6.73 3iv8B1 TYR 281 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.69 3iv8B1 PHE 282 H -0.15 0.42 0.28 -0.55 8.34 8.34 3iv8B1 PHE 282 HA 0.02 0.09 0.39 -0.75 4.62 4.37 3iv8B1 PHE 282 HB2 -0.08 0.05 0.08 -0.04 3.15 3.16 3iv8B1 PHE 282 HB3 -0.12 0.09 -0.11 -0.04 3.06 2.88 3iv8B1 PHE 282 HD2 -0.12 0.16 -0.38 -0.04 7.28 6.90 3iv8B1 PHE 282 HE2 -0.47 0.01 -0.24 -0.04 7.38 6.64 3iv8B1 PHE 282 HZ -0.42 0.02 -0.21 -0.04 7.32 6.67 3iv8B1 ILE 283 H 0.18 0.18 0.11 -0.55 8.25 8.16 3iv8B1 ILE 283 HA -0.04 0.24 0.68 -0.75 4.18 4.31 3iv8B1 ILE 283 HB 0.09 0.02 0.09 -0.04 1.89 2.05 3iv8B1 ILE 283 HG12 0.04 0.03 -0.04 -0.04 1.49 1.48 3iv8B1 ILE 283 HG13 -0.01 0.12 -0.11 -0.04 1.21 1.18 3iv8B1 ILE 283 HG23 0.06 -0.04 -0.19 -0.04 0.93 0.71 3iv8B1 ILE 283 HD13 0.08 0.01 -0.31 -0.04 0.88 0.62 3iv8B1 PHE 284 H 0.10 0.35 0.07 -0.55 8.34 8.31 3iv8B1 PHE 284 HA 0.22 0.11 0.43 -0.75 4.62 4.63 3iv8B1 PHE 284 HB2 -0.14 0.14 0.03 -0.04 3.15 3.14 3iv8B1 PHE 284 HB3 -0.03 -0.24 0.11 -0.04 3.06 2.86 3iv8B1 PHE 284 HD2 0.01 0.01 -0.17 -0.04 7.28 7.09 3iv8B1 PHE 284 HE2 0.08 0.17 0.03 -0.04 7.38 7.62 3iv8B1 PHE 284 HZ 0.10 0.00 -0.01 -0.04 7.32 7.37 3iv8B1 VAL 285 H 0.17 0.07 -0.01 -0.55 8.24 7.91 3iv8B1 VAL 285 HA 0.10 0.15 -0.07 -0.75 4.13 3.56 3iv8B1 VAL 285 HB 0.03 -0.01 0.24 -0.04 2.12 2.34 3iv8B1 VAL 285 HG13 0.05 0.01 0.06 -0.04 0.97 1.05 3iv8B1 VAL 285 HG23 0.10 0.04 -0.05 -0.04 0.95 1.00 3iv8B1 GLY 286 H 0.07 0.10 -0.13 -0.55 8.43 7.92 3iv8B1 GLY 286 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 3iv8B1 GLY 286 HA3 0.01 0.26 0.90 -0.51 4.01 4.66 3iv8B1 LYS 287 H 0.00 0.09 -0.07 -0.55 8.42 7.88 3iv8B1 LYS 287 HA -0.04 0.10 0.50 -0.75 4.32 4.13 3iv8B1 LYS 287 HB2 -0.04 0.06 0.09 -0.04 1.87 1.94 3iv8B1 LYS 287 HB3 -0.04 0.04 0.09 -0.04 1.79 1.84 3iv8B1 LYS 287 HG2 -0.09 0.08 0.03 -0.04 1.46 1.43 3iv8B1 LYS 287 HG3 0.03 -0.22 0.09 -0.04 1.46 1.31 3iv8B1 LYS 287 HD2 0.11 0.00 -0.11 -0.04 1.69 1.65 3iv8B1 LYS 287 HD3 -0.01 0.06 -0.11 -0.04 1.68 1.58 3iv8B1 LYS 287 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3iv8B1 LYS 287 HE3 -0.16 0.01 -0.02 -0.04 2.99 2.77 3iv8B1 LYS 288 H -0.10 0.11 0.25 -0.55 8.42 8.12 3iv8B1 LYS 288 HA -0.21 0.23 0.76 -0.75 4.32 4.34 3iv8B1 LYS 288 HB2 -0.24 0.04 0.11 -0.04 1.87 1.74 3iv8B1 LYS 288 HB3 -0.25 -0.07 0.15 -0.04 1.79 1.58 3iv8B1 LYS 288 HG2 -0.84 -0.02 -0.27 -0.04 1.46 0.29 3iv8B1 LYS 288 HG3 -0.52 0.02 -0.05 -0.04 1.46 0.86 3iv8B1 LYS 288 HD2 -0.51 0.01 -0.04 -0.04 1.69 1.10 3iv8B1 LYS 288 HD3 -0.44 -0.01 -0.03 -0.04 1.68 1.16 3iv8B1 LYS 288 HE2 -1.36 0.01 -0.11 -0.04 2.99 1.48 3iv8B1 LYS 288 HE3 -2.08 -0.01 -0.11 -0.04 2.99 0.75 3iv8B1 VAL 289 H -0.43 0.54 0.29 -0.55 8.24 8.09 3iv8B1 VAL 289 HA -0.13 0.18 0.92 -0.75 4.13 4.34 3iv8B1 VAL 289 HB -1.11 -0.05 -0.03 -0.04 2.12 0.90 3iv8B1 VAL 289 HG13 0.04 0.01 -0.39 -0.04 0.97 0.58 3iv8B1 VAL 289 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 3iv8B1 TYR 290 H 0.14 0.62 0.24 -0.55 8.29 8.73 3iv8B1 TYR 290 HA 0.17 0.13 0.83 -0.75 4.56 4.94 3iv8B1 TYR 290 HB2 0.01 0.07 0.10 -0.04 3.06 3.20 3iv8B1 TYR 290 HB3 0.05 0.07 -0.00 -0.04 2.98 3.05 3iv8B1 TYR 290 HD2 0.03 0.12 -0.09 -0.04 7.15 7.17 3iv8B1 TYR 290 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.68 3iv8B1 TYR 291 H 0.35 0.67 0.19 -0.55 8.29 8.95 3iv8B1 TYR 291 HA 0.09 0.30 0.88 -0.75 4.56 5.07 3iv8B1 TYR 291 HB2 0.16 -0.07 -0.30 -0.04 3.06 2.82 3iv8B1 TYR 291 HB3 0.10 0.09 -0.16 -0.04 2.98 2.96 3iv8B1 TYR 291 HD2 0.05 0.19 -0.23 -0.04 7.15 7.12 3iv8B1 TYR 291 HE2 0.03 0.04 -0.17 -0.04 6.85 6.71 3iv8B1 ARG 292 H -0.23 0.72 0.12 -0.55 8.46 8.51 3iv8B1 ARG 292 HA -0.19 0.12 0.86 -0.75 4.34 4.37 3iv8B1 ARG 292 HB2 -0.07 0.01 -0.06 -0.04 1.90 1.73 3iv8B1 ARG 292 HB3 -0.10 0.01 -0.03 -0.04 1.80 1.63 3iv8B1 ARG 292 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.51 3iv8B1 ARG 292 HG3 -0.04 0.04 0.08 -0.04 1.67 1.71 3iv8B1 ARG 292 HD2 0.08 -0.01 -0.59 -0.04 3.22 2.67 3iv8B1 ARG 292 HD3 -0.03 -0.03 -0.18 -0.04 3.22 2.93 3iv8B1 ASP 293 H -0.30 0.19 0.11 -0.55 8.40 7.86 3iv8B1 ASP 293 HA -0.15 0.04 0.36 -0.75 4.63 4.13 3iv8B1 ASP 293 HB2 -0.08 0.01 -0.30 -0.04 2.71 2.30 3iv8B1 ASP 293 HB3 -0.02 0.05 0.23 -0.04 2.70 2.92 3iv8B1 GLY 294 H -0.46 0.09 -0.06 -0.55 8.43 7.46 3iv8B1 GLY 294 HA2 0.22 0.01 0.23 -0.51 4.01 3.95 3iv8B1 GLY 294 HA3 0.13 0.11 0.48 -0.51 4.01 4.21 3iv8B1 LYS 295 H -0.24 0.27 -0.74 -0.55 8.42 7.16 3iv8B1 LYS 295 HA -0.21 0.10 0.93 -0.75 4.32 4.38 3iv8B1 LYS 295 HB2 -0.38 0.08 -0.09 -0.04 1.87 1.44 3iv8B1 LYS 295 HB3 -0.25 0.08 0.03 -0.04 1.79 1.60 3iv8B1 LYS 295 HG2 -0.51 0.02 -0.11 -0.04 1.46 0.82 3iv8B1 LYS 295 HG3 -1.91 -0.04 0.00 -0.04 1.46 -0.52 3iv8B1 LYS 295 HD2 -0.38 0.02 -0.05 -0.04 1.69 1.25 3iv8B1 LYS 295 HD3 -0.26 -0.01 -0.12 -0.04 1.68 1.25 3iv8B1 LYS 295 HE2 -0.29 -0.01 -0.06 -0.04 2.99 2.59 3iv8B1 LYS 295 HE3 -0.51 -0.03 -0.02 -0.04 2.99 2.39 3iv8B1 CYS 296 H -0.02 0.17 0.07 -0.55 8.50 8.18 3iv8B1 CYS 296 HA 0.20 0.41 0.92 -0.75 4.58 5.35 3iv8B1 CYS 296 HB2 0.14 0.13 -0.08 -0.04 2.97 3.12 3iv8B1 CYS 296 HB3 0.18 -0.01 -0.33 -0.04 2.97 2.77 3iv8B1 VAL 297 H 0.12 0.81 0.23 -0.55 8.24 8.85 3iv8B1 VAL 297 HA 0.01 0.11 0.99 -0.75 4.13 4.49 3iv8B1 VAL 297 HB 0.02 0.04 -0.18 -0.04 2.12 1.96 3iv8B1 VAL 297 HG13 -0.08 0.01 -0.41 -0.04 0.97 0.45 3iv8B1 VAL 297 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 3iv8B1 ASP 298 H 0.03 0.65 0.15 -0.55 8.40 8.68 3iv8B1 ASP 298 HA 0.04 0.25 0.76 -0.75 4.63 4.93 3iv8B1 ASP 298 HB2 0.01 -0.01 0.21 -0.04 2.71 2.89 3iv8B1 ASP 298 HB3 0.03 0.08 0.09 -0.04 2.70 2.86 3iv8B1 GLU 299 H 0.05 0.22 0.22 -0.55 8.60 8.54 3iv8B1 GLU 299 HA 0.27 0.13 0.26 -0.75 4.29 4.20 3iv8B1 GLU 299 HB2 0.10 0.05 0.15 -0.04 2.09 2.34 3iv8B1 GLU 299 HB3 0.10 0.01 0.14 -0.04 1.99 2.21 3iv8B1 GLU 299 HG2 0.01 -0.06 0.15 -0.04 2.34 2.41 3iv8B1 GLU 299 HG3 0.02 0.04 -0.10 -0.04 2.34 2.26 3iv8B1 ASN 300 H 0.03 -0.11 -0.76 -0.55 8.53 7.14 3iv8B1 ASN 300 HA -0.01 0.29 0.89 -0.75 4.76 5.18 3iv8B1 ASN 300 HB2 -0.00 -0.08 0.01 -0.04 2.88 2.77 3iv8B1 ASN 300 HB3 -0.01 0.06 0.10 -0.04 2.79 2.90 3iv8B1 ASN 300 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.96 3iv8B1 ASN 300 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 3iv8B1 GLY 301 H 0.01 0.53 -0.16 -0.55 8.43 8.26 3iv8B1 GLY 301 HA2 -0.03 0.06 0.21 -0.51 4.01 3.73 3iv8B1 GLY 301 HA3 -0.03 0.16 0.60 -0.51 4.01 4.23 3iv8B1 THR 302 H -0.01 -0.08 -0.29 -0.55 8.28 7.36 3iv8B1 THR 302 HA -0.03 0.12 0.47 -0.75 4.39 4.20 3iv8B1 THR 302 HB -0.00 -0.09 -0.02 -0.04 4.32 4.16 3iv8B1 THR 302 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 3iv8B1 LEU 303 H -0.05 0.14 0.17 -0.55 8.37 8.09 3iv8B1 LEU 303 HA -0.08 0.18 0.59 -0.75 4.35 4.29 3iv8B1 LEU 303 HB2 -0.11 0.06 0.16 -0.04 1.64 1.71 3iv8B1 LEU 303 HB3 -0.10 -0.03 0.13 -0.04 1.64 1.60 3iv8B1 LEU 303 HG -0.21 -0.11 -0.18 -0.04 1.64 1.11 3iv8B1 LEU 303 HD13 -0.17 0.05 0.08 -0.04 0.93 0.85 3iv8B1 LEU 303 HD23 -0.55 0.01 -0.13 -0.04 0.89 0.18 3iv8B1 GLY 304 H 0.02 0.65 0.20 -0.55 8.43 8.76 3iv8B1 GLY 304 HA2 0.08 0.14 0.64 -0.51 4.01 4.36 3iv8B1 GLY 304 HA3 0.11 -0.07 0.10 -0.51 4.01 3.63 3iv8B1 GLY 305 H 0.14 0.26 -0.00 -0.55 8.43 8.28 3iv8B1 GLY 305 HA2 0.37 0.06 0.32 -0.51 4.01 4.24 3iv8B1 GLY 305 HA3 0.35 0.13 0.35 -0.51 4.01 4.34 3iv8B1 SER 306 H 0.21 0.30 0.12 -0.55 8.46 8.54 3iv8B1 SER 306 HA 0.31 0.10 0.76 -0.75 4.49 4.91 3iv8B1 SER 306 HB2 -0.08 -0.02 -0.01 -0.04 3.95 3.79 3iv8B1 SER 306 HB3 0.06 0.24 -0.18 -0.04 3.93 4.01 3iv8B1 ALA 307 H 0.18 0.21 0.11 -0.55 8.40 8.36 3iv8B1 ALA 307 HA -0.01 0.11 0.69 -0.75 4.34 4.37 3iv8B1 ALA 307 HB3 0.11 0.04 -0.10 -0.04 1.41 1.42 3iv8B1 LEU 308 H 0.07 0.08 -0.02 -0.55 8.37 7.95 3iv8B1 LEU 308 HA 0.07 0.08 0.41 -0.75 4.35 4.16 3iv8B1 LEU 308 HB2 0.09 -0.08 0.11 -0.04 1.64 1.72 3iv8B1 LEU 308 HB3 0.03 0.05 0.14 -0.04 1.64 1.82 3iv8B1 LEU 308 HG 0.01 0.20 -0.05 -0.04 1.64 1.75 3iv8B1 LEU 308 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 3iv8B1 LEU 308 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 3iv8B1 THR 309 H 0.02 0.11 0.26 -0.55 8.28 8.12 3iv8B1 THR 309 HA -0.02 0.26 0.95 -0.75 4.39 4.83 3iv8B1 THR 309 HB 0.01 0.01 0.21 -0.04 4.32 4.51 3iv8B1 THR 309 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 3iv8B1 MET 310 H 0.01 0.25 0.14 -0.55 8.47 8.32 3iv8B1 MET 310 HA -0.10 0.07 0.30 -0.75 4.52 4.03 3iv8B1 MET 310 HB2 0.08 -0.01 0.10 -0.04 2.15 2.27 3iv8B1 MET 310 HB3 0.23 0.14 -0.04 -0.04 2.03 2.32 3iv8B1 MET 310 HG2 0.10 0.05 -0.19 -0.04 2.63 2.56 3iv8B1 MET 310 HG3 -0.06 0.09 -0.09 -0.04 2.56 2.45 3iv8B1 MET 310 HE3 -0.03 0.07 0.02 -0.04 2.10 2.11 3iv8B1 ILE 311 H 0.06 0.29 0.08 -0.55 8.25 8.13 3iv8B1 ILE 311 HA -0.22 0.10 0.48 -0.75 4.18 3.78 3iv8B1 ILE 311 HB 0.26 0.20 0.10 -0.04 1.89 2.41 3iv8B1 ILE 311 HG12 0.12 0.19 0.01 -0.04 1.49 1.77 3iv8B1 ILE 311 HG13 0.10 -0.08 -0.02 -0.04 1.21 1.16 3iv8B1 ILE 311 HG23 0.06 -0.03 0.10 -0.04 0.93 1.02 3iv8B1 ILE 311 HD13 -0.13 -0.02 -0.03 -0.04 0.88 0.66 3iv8B1 GLU 312 H -0.04 0.04 -0.33 -0.55 8.60 7.73 3iv8B1 GLU 312 HA -0.09 0.10 0.44 -0.75 4.29 3.98 3iv8B1 GLU 312 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.19 3iv8B1 GLU 312 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 3iv8B1 GLU 312 HG2 0.01 0.06 0.07 -0.04 2.34 2.44 3iv8B1 GLU 312 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 3iv8B1 ALA 313 H -0.09 0.45 -0.10 -0.55 8.40 8.11 3iv8B1 ALA 313 HA -0.05 0.11 0.51 -0.75 4.34 4.16 3iv8B1 ALA 313 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 3iv8B1 VAL 314 H -0.28 0.40 -0.29 -0.55 8.24 7.52 3iv8B1 VAL 314 HA -0.21 0.05 0.33 -0.75 4.13 3.54 3iv8B1 VAL 314 HB -0.30 0.14 0.17 -0.04 2.12 2.08 3iv8B1 VAL 314 HG13 -0.09 -0.03 -0.21 -0.04 0.97 0.60 3iv8B1 VAL 314 HG23 -0.52 0.06 -0.04 -0.04 0.95 0.41 3iv8B1 GLN 315 H -0.41 0.53 0.02 -0.55 8.47 8.07 3iv8B1 GLN 315 HA -1.28 -0.00 0.37 -0.75 4.36 2.69 3iv8B1 GLN 315 HB2 -0.91 0.06 0.15 -0.04 2.15 1.41 3iv8B1 GLN 315 HB3 -0.38 0.08 0.20 -0.04 2.02 1.87 3iv8B1 GLN 315 HG2 -0.43 -0.04 -0.18 -0.04 2.40 1.70 3iv8B1 GLN 315 HG3 -0.97 -0.02 0.01 -0.04 2.39 1.37 3iv8B1 GLN 315 HE21 0.04 0.04 0.00 -0.04 6.97 7.01 3iv8B1 GLN 315 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.52 3iv8B1 ASN 316 H -0.21 0.76 -0.14 -0.55 8.53 8.39 3iv8B1 ASN 316 HA -0.18 -0.03 0.41 -0.75 4.76 4.20 3iv8B1 ASN 316 HB2 0.01 0.17 0.23 -0.04 2.88 3.24 3iv8B1 ASN 316 HB3 0.16 -0.14 0.00 -0.04 2.79 2.77 3iv8B1 ASN 316 HD21 0.06 -0.08 0.04 -0.04 7.03 7.01 3iv8B1 ASN 316 HD22 0.12 0.27 0.19 -0.04 7.74 8.28 3iv8B1 THR 317 H -0.15 0.68 -0.09 -0.55 8.28 8.17 3iv8B1 THR 317 HA -0.10 -0.09 0.49 -0.75 4.39 3.93 3iv8B1 THR 317 HB -0.14 0.17 0.20 -0.04 4.32 4.52 3iv8B1 THR 317 HG23 -0.11 -0.02 -0.09 -0.04 1.22 0.95 3iv8B1 VAL 318 H -0.24 0.65 -0.07 -0.55 8.24 8.03 3iv8B1 VAL 318 HA -0.11 0.25 0.47 -0.75 4.13 3.99 3iv8B1 VAL 318 HB -0.23 0.08 0.16 -0.04 2.12 2.09 3iv8B1 VAL 318 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3iv8B1 VAL 318 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 3iv8B1 GLU 319 H -0.36 0.60 -0.05 -0.55 8.60 8.25 3iv8B1 GLU 319 HA -0.25 0.08 0.19 -0.75 4.29 3.56 3iv8B1 GLU 319 HB2 -0.57 0.11 0.11 -0.04 2.09 1.70 3iv8B1 GLU 319 HB3 -0.65 -0.04 0.00 -0.04 1.99 1.25 3iv8B1 GLU 319 HG2 -0.18 -0.02 -0.00 -0.04 2.34 2.09 3iv8B1 GLU 319 HG3 -0.23 -0.04 -0.03 -0.04 2.34 2.00 3iv8B1 HIS 320 H -0.45 0.69 0.15 -0.55 8.41 8.26 3iv8B1 HIS 320 HA -0.27 0.19 0.90 -0.75 4.63 4.70 3iv8B1 HIS 320 HB2 -1.47 0.05 0.10 -0.04 3.26 1.90 3iv8B1 HIS 320 HB3 -0.90 -0.09 0.05 -0.04 3.20 2.22 3iv8B1 HIS 320 HD2 -0.31 -0.03 0.04 -0.04 6.97 6.62 3iv8B1 HIS 320 HE1 -0.08 -0.00 -0.05 -0.04 7.75 7.58 3iv8B1 VAL 321 H -0.26 0.30 0.11 -0.55 8.24 7.85 3iv8B1 VAL 321 HA -0.04 0.06 0.57 -0.75 4.13 3.97 3iv8B1 VAL 321 HB -0.09 0.19 0.22 -0.04 2.12 2.40 3iv8B1 VAL 321 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3iv8B1 VAL 321 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 3iv8B1 GLY 322 H -0.13 0.24 -0.29 -0.55 8.43 7.71 3iv8B1 GLY 322 HA2 -0.07 0.14 0.22 -0.51 4.01 3.79 3iv8B1 GLY 322 HA3 -0.04 0.03 0.39 -0.51 4.01 3.89 3iv8B1 ILE 323 H -0.09 0.37 0.01 -0.55 8.25 7.99 3iv8B1 ILE 323 HA -0.04 0.10 0.71 -0.75 4.18 4.20 3iv8B1 ILE 323 HB -0.14 0.02 -0.12 -0.04 1.89 1.60 3iv8B1 ILE 323 HG12 -0.11 0.07 -0.19 -0.04 1.49 1.21 3iv8B1 ILE 323 HG13 -0.11 -0.01 -0.29 -0.04 1.21 0.76 3iv8B1 ILE 323 HG23 -0.20 0.03 -0.21 -0.04 0.93 0.50 3iv8B1 ILE 323 HD13 -0.54 -0.00 -0.12 -0.04 0.88 0.18 3iv8B1 ALA 324 H 0.01 0.14 0.10 -0.55 8.40 8.10 3iv8B1 ALA 324 HA 0.02 0.11 0.35 -0.75 4.34 4.07 3iv8B1 ALA 324 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3iv8B1 LEU 325 H 0.04 0.19 0.17 -0.55 8.37 8.23 3iv8B1 LEU 325 HA 0.00 0.15 0.35 -0.75 4.35 4.09 3iv8B1 LEU 325 HB2 0.09 0.09 0.13 -0.04 1.64 1.90 3iv8B1 LEU 325 HB3 0.07 -0.05 0.13 -0.04 1.64 1.74 3iv8B1 LEU 325 HG -0.35 -0.02 -0.24 -0.04 1.64 0.99 3iv8B1 LEU 325 HD13 0.15 0.00 -0.03 -0.04 0.93 1.01 3iv8B1 LEU 325 HD23 0.05 0.02 -0.03 -0.04 0.89 0.88 3iv8B1 ASP 326 H 0.10 0.11 -0.13 -0.55 8.40 7.93 3iv8B1 ASP 326 HA 0.03 0.11 0.36 -0.75 4.63 4.38 3iv8B1 ASP 326 HB2 0.27 0.02 -0.02 -0.04 2.71 2.94 3iv8B1 ASP 326 HB3 0.35 -0.01 0.03 -0.04 2.70 3.02 3iv8B1 GLU 327 H 0.03 0.11 -0.44 -0.55 8.60 7.76 3iv8B1 GLU 327 HA 0.02 0.13 0.66 -0.75 4.29 4.35 3iv8B1 GLU 327 HB2 0.08 -0.04 0.02 -0.04 2.09 2.11 3iv8B1 GLU 327 HB3 0.01 0.11 0.03 -0.04 1.99 2.10 3iv8B1 GLU 327 HG2 0.15 -0.00 -0.07 -0.04 2.34 2.37 3iv8B1 GLU 327 HG3 0.02 0.03 -0.30 -0.04 2.34 2.05 3iv8B1 ALA 328 H -0.05 0.56 -0.07 -0.55 8.40 8.30 3iv8B1 ALA 328 HA -0.11 0.06 0.41 -0.75 4.34 3.94 3iv8B1 ALA 328 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.26 3iv8B1 LEU 329 H -0.07 0.49 -0.27 -0.55 8.37 7.97 3iv8B1 LEU 329 HA -0.08 0.05 0.40 -0.75 4.35 3.97 3iv8B1 LEU 329 HB2 -0.05 0.03 0.13 -0.04 1.64 1.71 3iv8B1 LEU 329 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 3iv8B1 LEU 329 HG -0.09 0.07 -0.02 -0.04 1.64 1.55 3iv8B1 LEU 329 HD13 -0.32 -0.03 -0.10 -0.04 0.93 0.44 3iv8B1 LEU 329 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 3iv8B1 ARG 330 H -0.10 0.39 -0.14 -0.55 8.46 8.05 3iv8B1 ARG 330 HA -0.21 -0.07 0.59 -0.75 4.34 3.89 3iv8B1 ARG 330 HB2 -0.32 0.16 0.23 -0.04 1.90 1.93 3iv8B1 ARG 330 HB3 -1.14 -0.02 0.08 -0.04 1.80 0.68 3iv8B1 ARG 330 HG2 -0.09 -0.03 0.22 -0.04 1.67 1.72 3iv8B1 ARG 330 HG3 -0.04 0.12 0.21 -0.04 1.67 1.91 3iv8B1 ARG 330 HD2 0.11 -0.03 0.08 -0.04 3.22 3.35 3iv8B1 ARG 330 HD3 0.07 0.22 0.13 -0.04 3.22 3.60 3iv8B1 MET 331 H -0.22 0.41 -0.42 -0.55 8.47 7.69 3iv8B1 MET 331 HA -0.03 0.12 0.49 -0.75 4.52 4.34 3iv8B1 MET 331 HB2 -0.07 0.14 0.15 -0.04 2.15 2.33 3iv8B1 MET 331 HB3 0.03 -0.17 0.08 -0.04 2.03 1.94 3iv8B1 MET 331 HG2 0.31 0.34 0.08 -0.04 2.63 3.33 3iv8B1 MET 331 HG3 0.11 0.02 0.03 -0.04 2.56 2.68 3iv8B1 MET 331 HE3 0.05 -0.01 -0.15 -0.04 2.10 1.94 3iv8B1 ALA 332 H -0.11 0.49 -0.37 -0.55 8.40 7.86 3iv8B1 ALA 332 HA -0.03 0.19 0.96 -0.75 4.34 4.71 3iv8B1 ALA 332 HB3 -0.28 -0.02 0.08 -0.04 1.41 1.14 3iv8B1 THR 333 H -0.05 0.28 -0.25 -0.55 8.28 7.72 3iv8B1 THR 333 HA 0.10 0.11 1.04 -0.75 4.39 4.88 3iv8B1 THR 333 HB 0.07 -0.01 0.05 -0.04 4.32 4.39 3iv8B1 THR 333 HG23 0.20 0.04 -0.30 -0.04 1.22 1.12 3iv8B1 LEU 334 H -0.04 0.12 0.33 -0.55 8.37 8.23 3iv8B1 LEU 334 HA 0.07 0.07 0.49 -0.75 4.35 4.23 3iv8B1 LEU 334 HB2 -0.03 -0.02 0.35 -0.04 1.64 1.90 3iv8B1 LEU 334 HB3 -0.00 0.00 0.20 -0.04 1.64 1.81 3iv8B1 LEU 334 HG 0.08 0.09 0.09 -0.04 1.64 1.85 3iv8B1 LEU 334 HD13 0.17 -0.00 0.05 -0.04 0.93 1.11 3iv8B1 LEU 334 HD23 0.15 -0.01 -0.00 -0.04 0.89 0.99 3iv8B1 TYR 335 H -0.06 0.56 0.07 -0.55 8.29 8.30 3iv8B1 TYR 335 HA 0.15 0.03 0.27 -0.75 4.56 4.26 3iv8B1 TYR 335 HB2 0.12 0.02 0.08 -0.04 3.06 3.23 3iv8B1 TYR 335 HB3 0.23 0.11 -0.05 -0.04 2.98 3.22 3iv8B1 TYR 335 HD2 0.11 0.10 -0.04 -0.04 7.15 7.28 3iv8B1 TYR 335 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.88 3iv8B1 PRO 336 HA 0.05 0.02 0.46 -0.51 4.44 4.47 3iv8B1 PRO 336 HB2 0.05 0.00 -0.13 -0.04 2.28 2.16 3iv8B1 PRO 336 HB3 0.09 -0.05 0.01 -0.04 2.02 2.03 3iv8B1 PRO 336 HG2 0.07 0.25 -0.21 -0.04 2.03 2.10 3iv8B1 PRO 336 HG3 0.08 0.11 -0.22 -0.04 2.03 1.95 3iv8B1 PRO 336 HD2 0.11 -0.02 -0.20 -0.04 3.68 3.53 3iv8B1 PRO 336 HD3 0.18 0.16 -0.01 -0.04 3.65 3.94 3iv8B1 ALA 337 H 0.06 0.63 -0.23 -0.55 8.40 8.31 3iv8B1 ALA 337 HA 0.01 -0.03 0.25 -0.75 4.34 3.82 3iv8B1 ALA 337 HB3 0.05 0.03 -0.07 -0.04 1.41 1.38 3iv8B1 LYS 338 H 0.07 0.64 -0.09 -0.55 8.42 8.49 3iv8B1 LYS 338 HA 0.03 -0.14 0.49 -0.75 4.32 3.95 3iv8B1 LYS 338 HB2 0.17 0.17 0.16 -0.04 1.87 2.32 3iv8B1 LYS 338 HB3 0.17 0.02 -0.03 -0.04 1.79 1.91 3iv8B1 LYS 338 HG2 0.09 -0.08 0.05 -0.04 1.46 1.48 3iv8B1 LYS 338 HG3 0.12 0.03 0.05 -0.04 1.46 1.61 3iv8B1 LYS 338 HD2 0.21 0.01 -0.04 -0.04 1.69 1.82 3iv8B1 LYS 338 HD3 0.16 0.03 -0.02 -0.04 1.68 1.81 3iv8B1 LYS 338 HE2 0.08 -0.02 -0.02 -0.04 2.99 3.00 3iv8B1 LYS 338 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 3iv8B1 ALA 339 H -0.21 0.45 -0.21 -0.55 8.40 7.87 3iv8B1 ALA 339 HA -1.08 0.05 0.35 -0.75 4.34 2.91 3iv8B1 ALA 339 HB3 -0.43 0.00 0.07 -0.04 1.41 1.01 3iv8B1 ILE 340 H -0.13 0.41 -0.27 -0.55 8.25 7.72 3iv8B1 ILE 340 HA -0.11 0.23 0.94 -0.75 4.18 4.49 3iv8B1 ILE 340 HB -0.09 0.05 0.09 -0.04 1.89 1.90 3iv8B1 ILE 340 HG12 -0.09 0.08 -0.12 -0.04 1.49 1.33 3iv8B1 ILE 340 HG13 -0.06 0.04 -0.18 -0.04 1.21 0.96 3iv8B1 ILE 340 HG23 -0.21 -0.03 -0.15 -0.04 0.93 0.50 3iv8B1 ILE 340 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.56 3iv8B1 GLY 341 H -0.05 0.28 -0.30 -0.55 8.43 7.81 3iv8B1 GLY 341 HA2 0.00 -0.08 0.40 -0.51 4.01 3.82 3iv8B1 GLY 341 HA3 -0.01 0.09 0.41 -0.51 4.01 3.99 3iv8B1 VAL 342 H -0.01 0.69 0.13 -0.55 8.24 8.51 3iv8B1 VAL 342 HA 0.00 0.16 0.59 -0.75 4.13 4.13 3iv8B1 VAL 342 HB 0.00 -0.12 0.21 -0.04 2.12 2.16 3iv8B1 VAL 342 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.83 3iv8B1 VAL 342 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 3iv8B1 ASP 343 H 0.02 0.18 -0.02 -0.55 8.40 8.03 3iv8B1 ASP 343 HA 0.04 0.46 0.47 -0.75 4.63 4.84 3iv8B1 ASP 343 HB2 0.06 0.02 0.04 -0.04 2.71 2.79 3iv8B1 ASP 343 HB3 0.06 0.01 -0.10 -0.04 2.70 2.63 3iv8B1 GLU 344 H 0.02 0.06 -0.37 -0.55 8.60 7.76 3iv8B1 GLU 344 HA 0.02 0.00 0.61 -0.75 4.29 4.17 3iv8B1 GLU 344 HB2 0.01 0.00 0.01 -0.04 2.09 2.07 3iv8B1 GLU 344 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 3iv8B1 GLU 344 HG2 0.02 -0.07 -0.07 -0.04 2.34 2.19 3iv8B1 GLU 344 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 3iv8B1 LYS 345 H 0.02 0.16 -0.11 -0.55 8.42 7.94 3iv8B1 LYS 345 HA 0.02 0.21 0.98 -0.75 4.32 4.77 3iv8B1 LYS 345 HB2 0.01 -0.07 0.13 -0.04 1.87 1.91 3iv8B1 LYS 345 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 3iv8B1 LYS 345 HG2 0.01 -0.05 0.09 -0.04 1.46 1.46 3iv8B1 LYS 345 HG3 0.01 0.16 0.10 -0.04 1.46 1.69 3iv8B1 LYS 345 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3iv8B1 LYS 345 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3iv8B1 LYS 345 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 3iv8B1 LYS 345 HE3 0.00 0.05 0.09 -0.04 2.99 3.08 3iv8B1 LEU 346 H 0.02 0.65 0.25 -0.55 8.37 8.75 3iv8B1 LEU 346 HA 0.03 0.19 0.94 -0.75 4.35 4.75 3iv8B1 LEU 346 HB2 0.03 0.03 0.02 -0.04 1.64 1.68 3iv8B1 LEU 346 HB3 0.04 -0.02 0.05 -0.04 1.64 1.66 3iv8B1 LEU 346 HG 0.02 -0.07 -0.31 -0.04 1.64 1.24 3iv8B1 LEU 346 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 3iv8B1 LEU 346 HD23 0.03 0.03 0.06 -0.04 0.89 0.97 3iv8B1 GLY 347 H 0.04 0.19 0.16 -0.55 8.43 8.28 3iv8B1 GLY 347 HA2 0.06 0.02 0.20 -0.51 4.01 3.78 3iv8B1 GLY 347 HA3 0.05 0.17 0.50 -0.51 4.01 4.23 3iv8B1 ARG 348 H 0.04 0.22 -0.09 -0.55 8.46 8.07 3iv8B1 ARG 348 HA 0.05 0.14 0.37 -0.75 4.34 4.14 3iv8B1 ARG 348 HB2 0.04 -0.07 -0.18 -0.04 1.90 1.65 3iv8B1 ARG 348 HB3 0.05 0.12 0.27 -0.04 1.80 2.19 3iv8B1 ARG 348 HG2 0.05 0.04 -0.44 -0.04 1.67 1.27 3iv8B1 ARG 348 HG3 0.04 0.04 -0.22 -0.04 1.67 1.49 3iv8B1 ARG 348 HD2 0.04 -0.01 -0.13 -0.04 3.22 3.07 3iv8B1 ARG 348 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.07 3iv8B1 ILE 349 H 0.04 0.36 0.18 -0.55 8.25 8.28 3iv8B1 ILE 349 HA 0.02 0.20 0.82 -0.75 4.18 4.46 3iv8B1 ILE 349 HB 0.02 -0.09 0.14 -0.04 1.89 1.93 3iv8B1 ILE 349 HG12 0.03 0.06 -0.23 -0.04 1.49 1.31 3iv8B1 ILE 349 HG13 0.05 0.04 -0.02 -0.04 1.21 1.24 3iv8B1 ILE 349 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 3iv8B1 ILE 349 HD13 0.05 -0.06 -0.31 -0.04 0.88 0.52 3iv8B1 LYS 350 H 0.02 0.49 -0.02 -0.55 8.42 8.35 3iv8B1 LYS 350 HA 0.01 0.00 0.37 -0.75 4.32 3.95 3iv8B1 LYS 350 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 3iv8B1 LYS 350 HB3 0.02 -0.01 -0.34 -0.04 1.79 1.42 3iv8B1 LYS 350 HG2 0.02 0.05 -0.21 -0.04 1.46 1.28 3iv8B1 LYS 350 HG3 0.01 0.10 -0.21 -0.04 1.46 1.32 3iv8B1 LYS 350 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 3iv8B1 LYS 350 HD3 0.03 0.01 -0.13 -0.04 1.68 1.55 3iv8B1 LYS 350 HE2 0.02 0.09 -0.07 -0.04 2.99 2.99 3iv8B1 LYS 350 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 3iv8B1 LYS 351 H 0.01 0.05 0.06 -0.55 8.42 7.98 3iv8B1 LYS 351 HA -0.00 0.19 0.09 -0.75 4.32 3.85 3iv8B1 LYS 351 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 3iv8B1 LYS 351 HB3 -0.00 0.26 0.12 -0.04 1.79 2.13 3iv8B1 LYS 351 HG2 0.00 0.06 0.14 -0.04 1.46 1.62 3iv8B1 LYS 351 HG3 0.01 -0.17 0.15 -0.04 1.46 1.40 3iv8B1 LYS 351 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 3iv8B1 LYS 351 HD3 0.01 -0.00 0.07 -0.04 1.68 1.71 3iv8B1 LYS 351 HE2 0.01 -0.03 0.07 -0.04 2.99 3.00 3iv8B1 LYS 351 HE3 0.01 -0.03 0.06 -0.04 2.99 2.99 3iv8B1 GLY 352 H -0.00 0.68 0.34 -0.55 8.43 8.91 3iv8B1 GLY 352 HA2 0.00 -0.07 0.32 -0.51 4.01 3.76 3iv8B1 GLY 352 HA3 0.00 0.03 0.25 -0.51 4.01 3.78 3iv8B1 MET 353 H 0.01 0.24 -0.21 -0.55 8.47 7.97 3iv8B1 MET 353 HA 0.01 0.14 0.97 -0.75 4.52 4.89 3iv8B1 MET 353 HB2 0.02 0.02 0.08 -0.04 2.15 2.22 3iv8B1 MET 353 HB3 0.02 0.12 -0.01 -0.04 2.03 2.12 3iv8B1 MET 353 HG2 0.02 0.36 0.14 -0.04 2.63 3.11 3iv8B1 MET 353 HG3 0.02 0.00 -0.19 -0.04 2.56 2.35 3iv8B1 MET 353 HE3 0.03 -0.03 -0.65 -0.04 2.10 1.40 3iv8B1 ILE 354 H 0.02 0.33 0.32 -0.55 8.25 8.37 3iv8B1 ILE 354 HA 0.01 0.09 0.49 -0.75 4.18 4.02 3iv8B1 ILE 354 HB 0.02 0.09 0.21 -0.04 1.89 2.16 3iv8B1 ILE 354 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 3iv8B1 ILE 354 HG13 0.01 0.09 0.06 -0.04 1.21 1.33 3iv8B1 ILE 354 HG23 0.03 -0.04 -0.11 -0.04 0.93 0.77 3iv8B1 ILE 354 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 3iv8B1 ALA 355 H 0.02 0.48 0.07 -0.55 8.40 8.42 3iv8B1 ALA 355 HA 0.01 0.17 0.45 -0.75 4.34 4.22 3iv8B1 ALA 355 HB3 0.01 -0.01 -0.22 -0.04 1.41 1.14 3iv8B1 ASN 356 H 0.03 0.53 -0.08 -0.55 8.53 8.46 3iv8B1 ASN 356 HA 0.03 0.42 0.96 -0.75 4.76 5.41 3iv8B1 ASN 356 HB2 0.03 -0.01 0.20 -0.04 2.88 3.06 3iv8B1 ASN 356 HB3 0.03 -0.01 0.09 -0.04 2.79 2.86 3iv8B1 ASN 356 HD21 0.06 0.23 0.07 -0.04 7.03 7.35 3iv8B1 ASN 356 HD22 0.06 -0.06 -0.02 -0.04 7.74 7.68 3iv8B1 LEU 357 H 0.01 0.61 0.31 -0.55 8.37 8.75 3iv8B1 LEU 357 HA -0.01 0.14 0.96 -0.75 4.35 4.69 3iv8B1 LEU 357 HB2 0.04 -0.05 -0.14 -0.04 1.64 1.44 3iv8B1 LEU 357 HB3 0.03 0.01 -0.19 -0.04 1.64 1.44 3iv8B1 LEU 357 HG 0.03 -0.04 -0.24 -0.04 1.64 1.36 3iv8B1 LEU 357 HD13 0.02 0.04 -0.37 -0.04 0.93 0.59 3iv8B1 LEU 357 HD23 0.02 -0.02 -0.30 -0.04 0.89 0.56 3iv8B1 THR 358 H -0.02 0.78 0.22 -0.55 8.28 8.70 3iv8B1 THR 358 HA -0.10 0.17 0.99 -0.75 4.39 4.70 3iv8B1 THR 358 HB -0.33 0.12 -0.04 -0.04 4.32 4.02 3iv8B1 THR 358 HG23 -0.28 -0.02 -0.12 -0.04 1.22 0.75 3iv8B1 VAL 359 H -0.01 0.51 0.21 -0.55 8.24 8.39 3iv8B1 VAL 359 HA -0.00 0.44 1.13 -0.75 4.13 4.94 3iv8B1 VAL 359 HB 0.02 -0.21 0.11 -0.04 2.12 2.00 3iv8B1 VAL 359 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 3iv8B1 VAL 359 HG23 0.08 0.01 -0.18 -0.04 0.95 0.82 3iv8B1 PHE 360 H -0.34 0.63 0.32 -0.55 8.34 8.40 3iv8B1 PHE 360 HA -0.02 0.15 0.77 -0.75 4.62 4.77 3iv8B1 PHE 360 HB2 -0.02 -0.06 -0.23 -0.04 3.15 2.80 3iv8B1 PHE 360 HB3 0.02 0.05 -0.22 -0.04 3.06 2.88 3iv8B1 PHE 360 HD2 -0.20 0.06 -0.26 -0.04 7.28 6.84 3iv8B1 PHE 360 HE2 -0.26 0.01 -0.14 -0.04 7.38 6.96 3iv8B1 PHE 360 HZ -0.21 -0.04 -0.11 -0.04 7.32 6.92 3iv8B1 ASP 361 H 0.07 0.43 0.20 -0.55 8.40 8.56 3iv8B1 ASP 361 HA -0.14 0.14 0.70 -0.75 4.63 4.58 3iv8B1 ASP 361 HB2 -0.03 -0.05 0.25 -0.04 2.71 2.83 3iv8B1 ASP 361 HB3 -0.01 0.12 0.13 -0.04 2.70 2.89 3iv8B1 ARG 362 H -0.06 0.20 0.20 -0.55 8.46 8.26 3iv8B1 ARG 362 HA -0.15 0.14 0.35 -0.75 4.34 3.92 3iv8B1 ARG 362 HB2 -0.01 0.05 0.07 -0.04 1.90 1.96 3iv8B1 ARG 362 HB3 -0.04 0.05 0.13 -0.04 1.80 1.90 3iv8B1 ARG 362 HG2 -0.03 0.04 0.14 -0.04 1.67 1.78 3iv8B1 ARG 362 HG3 -0.01 -0.09 0.12 -0.04 1.67 1.65 3iv8B1 ARG 362 HD2 -0.00 0.02 0.04 -0.04 3.22 3.24 3iv8B1 ARG 362 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 3iv8B1 ASP 363 H 0.01 -0.01 -0.29 -0.55 8.40 7.56 3iv8B1 ASP 363 HA 0.15 0.20 0.52 -0.75 4.63 4.74 3iv8B1 ASP 363 HB2 0.07 -0.07 0.02 -0.04 2.71 2.67 3iv8B1 ASP 363 HB3 0.09 0.06 0.10 -0.04 2.70 2.92 3iv8B1 PHE 364 H -0.08 0.36 -0.50 -0.55 8.34 7.57 3iv8B1 PHE 364 HA 0.21 0.10 0.16 -0.75 4.62 4.34 3iv8B1 PHE 364 HB2 0.01 0.24 -0.03 -0.04 3.15 3.33 3iv8B1 PHE 364 HB3 -0.03 -0.04 0.17 -0.04 3.06 3.11 3iv8B1 PHE 364 HD2 -0.12 0.01 -0.16 -0.04 7.28 6.97 3iv8B1 PHE 364 HE2 -0.09 0.00 -0.06 -0.04 7.38 7.20 3iv8B1 PHE 364 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 3iv8B1 ASN 365 H 0.12 -0.08 -0.33 -0.55 8.53 7.69 3iv8B1 ASN 365 HA 0.10 0.16 0.74 -0.75 4.76 5.01 3iv8B1 ASN 365 HB2 0.06 -0.15 0.08 -0.04 2.88 2.83 3iv8B1 ASN 365 HB3 0.06 0.15 -0.05 -0.04 2.79 2.91 3iv8B1 ASN 365 HD21 0.06 0.01 -0.04 -0.04 7.03 7.02 3iv8B1 ASN 365 HD22 0.06 0.06 -0.00 -0.04 7.74 7.82 3iv8B1 VAL 366 H 0.09 0.20 0.15 -0.55 8.24 8.13 3iv8B1 VAL 366 HA 0.14 0.14 0.80 -0.75 4.13 4.45 3iv8B1 VAL 366 HB 0.03 0.15 0.12 -0.04 2.12 2.38 3iv8B1 VAL 366 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 3iv8B1 VAL 366 HG23 0.09 -0.04 -0.18 -0.04 0.95 0.78 3iv8B1 LYS 367 H 0.06 0.51 0.35 -0.55 8.42 8.78 3iv8B1 LYS 367 HA 0.02 0.13 0.73 -0.75 4.32 4.44 3iv8B1 LYS 367 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.81 3iv8B1 LYS 367 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 3iv8B1 LYS 367 HG2 0.04 0.05 -0.18 -0.04 1.46 1.32 3iv8B1 LYS 367 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 3iv8B1 LYS 367 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3iv8B1 LYS 367 HD3 0.02 0.06 0.06 -0.04 1.68 1.78 3iv8B1 LYS 367 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 3iv8B1 LYS 367 HE3 0.03 0.02 -0.06 -0.04 2.99 2.93 3iv8B1 ALA 368 H -0.01 0.29 0.31 -0.55 8.40 8.44 3iv8B1 ALA 368 HA -0.16 0.15 0.65 -0.75 4.34 4.22 3iv8B1 ALA 368 HB3 -0.27 -0.00 -0.11 -0.04 1.41 1.00 3iv8B1 THR 369 H -0.28 0.68 0.32 -0.55 8.28 8.45 3iv8B1 THR 369 HA -0.10 0.10 0.69 -0.75 4.39 4.33 3iv8B1 THR 369 HB -0.08 0.07 0.03 -0.04 4.32 4.29 3iv8B1 THR 369 HG23 -0.12 -0.02 -0.07 -0.04 1.22 0.96 3iv8B1 VAL 370 H -0.02 0.66 0.23 -0.55 8.24 8.56 3iv8B1 VAL 370 HA 0.05 0.33 0.79 -0.75 4.13 4.55 3iv8B1 VAL 370 HB 0.06 -0.14 -0.04 -0.04 2.12 1.96 3iv8B1 VAL 370 HG13 0.14 0.04 -0.38 -0.04 0.97 0.73 3iv8B1 VAL 370 HG23 0.21 -0.02 -0.32 -0.04 0.95 0.77 3iv8B1 VAL 371 H 0.06 0.59 0.05 -0.55 8.24 8.39 3iv8B1 VAL 371 HA 0.06 0.14 1.08 -0.75 4.13 4.65 3iv8B1 VAL 371 HB 0.09 0.02 0.10 -0.04 2.12 2.28 3iv8B1 VAL 371 HG13 0.13 0.02 -0.14 -0.04 0.97 0.95 3iv8B1 VAL 371 HG23 0.06 -0.00 -0.21 -0.04 0.95 0.76 3iv8B1 ASN 372 H 0.06 0.17 -0.06 -0.55 8.53 8.15 3iv8B1 ASN 372 HA 0.04 0.04 0.25 -0.75 4.76 4.34 3iv8B1 ASN 372 HB2 0.06 0.13 -0.08 -0.04 2.88 2.96 3iv8B1 ASN 372 HB3 0.05 -0.05 0.29 -0.04 2.79 3.04 3iv8B1 ASN 372 HD21 0.04 0.44 0.01 -0.04 7.03 7.48 3iv8B1 ASN 372 HD22 0.06 -0.06 -0.08 -0.04 7.74 7.62 3iv8B1 GLY 373 H 0.07 0.40 -0.34 -0.55 8.43 8.01 3iv8B1 GLY 373 HA2 0.08 -0.08 0.19 -0.51 4.01 3.70 3iv8B1 GLY 373 HA3 0.09 0.44 0.56 -0.51 4.01 4.58 3iv8B1 GLN 374 H 0.10 0.44 -0.54 -0.55 8.47 7.93 3iv8B1 GLN 374 HA 0.14 0.10 0.76 -0.75 4.36 4.61 3iv8B1 GLN 374 HB2 0.08 0.09 0.03 -0.04 2.15 2.30 3iv8B1 GLN 374 HB3 0.07 -0.02 0.13 -0.04 2.02 2.16 3iv8B1 GLN 374 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.37 3iv8B1 GLN 374 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 3iv8B1 GLN 374 HE21 0.04 -0.03 0.00 -0.04 6.97 6.93 3iv8B1 GLN 374 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 3iv8B1 TYR 375 H 0.23 0.17 0.17 -0.55 8.29 8.31 3iv8B1 TYR 375 HA 0.07 0.15 0.59 -0.75 4.56 4.62 3iv8B1 TYR 375 HB2 0.12 0.01 0.04 -0.04 3.06 3.19 3iv8B1 TYR 375 HB3 -0.09 -0.00 0.07 -0.04 2.98 2.92 3iv8B1 TYR 375 HD2 0.03 0.00 -0.20 -0.04 7.15 6.95 3iv8B1 TYR 375 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.68 3iv8B1 GLU 376 H -0.74 0.25 0.20 -0.55 8.60 7.77 3iv8B1 GLU 376 HA -0.14 -0.00 0.61 -0.75 4.29 4.00 3iv8B1 GLU 376 HB2 -0.06 0.12 -0.45 -0.04 2.09 1.67 3iv8B1 GLU 376 HB3 -0.12 -0.06 0.02 -0.04 1.99 1.80 3iv8B1 GLU 376 HG2 -0.06 0.13 -0.06 -0.04 2.34 2.31 3iv8B1 GLU 376 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 3iv8B1 GLN 377 H -0.12 0.11 0.15 -0.55 8.47 8.06 3iv8B1 GLN 377 HA -0.17 0.12 0.81 -0.75 4.36 4.37 3iv8B1 GLN 377 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 3iv8B1 GLN 377 HB3 -0.01 0.13 0.15 -0.04 2.02 2.25 3iv8B1 GLN 377 HG2 0.10 -0.06 0.05 -0.04 2.40 2.45 3iv8B1 GLN 377 HG3 0.09 -0.03 0.09 -0.04 2.39 2.51 3iv8B1 GLN 377 HE21 0.10 -0.03 0.01 -0.04 6.97 7.01 3iv8B1 GLN 377 HE22 0.30 -0.02 -0.01 -0.04 7.69 7.92 3iv8B1 ASN 378 H -0.06 0.23 -0.02 -0.55 8.53 8.13 3iv8B1 ASN 378 HA -0.04 0.26 0.72 -0.75 4.76 4.94 3iv8B1 ASN 378 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.85 3iv8B1 ASN 378 HB3 -0.06 0.05 -0.10 -0.04 2.79 2.64 3iv8B1 ASN 378 HD21 -0.00 0.40 0.12 -0.04 7.03 7.51 3iv8B1 ASN 378 HD22 -0.01 -0.11 0.08 -0.04 7.74 7.66