============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 11 0.840 1.015 14.190 22.263 -99.200 -91.000 TYR 17 0.840 12.524 16.572 14.526 -99.200 -91.000 TYR 30 0.840 13.261 13.357 -6.816 -99.200 -91.000 PHE 43 1.000 1.751 10.544 8.614 -99.200 -91.000 PHE 46 1.000 8.237 11.583 12.247 -99.200 -91.000 HIS 58 0.900 11.717 1.022 28.501 -99.200 -91.000 TYR 60 0.840 10.971 -4.945 25.817 -99.200 -91.000 HIS 70 0.900 5.120 -13.625 6.418 -99.200 -91.000 TYR 71 0.840 0.195 -8.372 13.601 -99.200 -91.000 PHE 74 1.000 8.224 -0.805 13.308 -99.200 -91.000 TYR 77 0.840 12.749 -11.095 20.561 -99.200 -91.000 TYR 94 0.840 -9.246 10.593 3.657 -99.200 -91.000 PHE 104 1.000 -6.807 4.662 12.705 -99.200 -91.000 TYR 109 0.840 -12.776 -11.241 8.840 -99.200 -91.000 PHE 112 1.000 -2.178 -11.808 12.590 -99.200 -91.000 TYR 122 0.840 10.043 -14.152 16.404 -99.200 -91.000 PHE 124 1.000 -2.586 -14.053 17.866 -99.200 -91.000 TYR 127 0.840 4.099 -11.599 18.120 -99.200 -91.000 HIS 130 0.900 -0.958 -9.429 19.088 -99.200 -91.000 TRP 131 1.040 1.104 -2.525 22.952 -99.200 -91.000 TRP6 131 1.020 3.254 -1.859 23.717 -99.200 -91.000 TYR 135 0.840 1.927 8.168 12.912 -99.200 -91.000 TYR 137 0.840 -3.445 11.875 5.809 -99.200 -91.000 TYR 150 0.840 10.319 22.509 -3.835 -99.200 -91.000 TYR 162 0.840 2.038 16.077 6.350 -99.200 -91.000 PHE 168 1.000 -4.928 5.545 17.650 -99.200 -91.000 TRP 173 1.040 -7.634 -5.890 24.330 -99.200 -91.000 TRP6 173 1.020 -9.555 -5.302 25.603 -99.200 -91.000 HIS 192 0.900 -17.078 6.442 11.570 -99.200 -91.000 HIS 194 0.900 -15.869 12.411 17.569 -99.200 -91.000 TYR 195 0.840 -5.835 11.628 18.705 -99.200 -91.000 PHE 198 1.000 -9.948 5.232 16.828 -99.200 -91.000 PHE 205 1.000 -14.880 -6.783 20.019 -99.200 -91.000 PHE 211 1.000 -9.446 -8.374 18.687 -99.200 -91.000 TYR 214 0.840 -17.810 -9.536 16.430 -99.200 -91.000 TRP 215 1.040 -13.146 -8.779 15.068 -99.200 -91.000 TRP6 215 1.020 -14.095 -8.255 12.966 -99.200 -91.000 TYR 218 0.840 -17.462 -10.060 10.674 -99.200 -91.000 TYR 229 0.840 -20.596 -13.356 15.489 -99.200 -91.000 TYR 235 0.840 -19.407 -12.605 20.370 -99.200 -91.000 TRP 238 1.040 -23.809 -17.501 17.495 -99.200 -91.000 TRP6 238 1.020 -21.480 -17.772 17.939 -99.200 -91.000 TYR 240 0.840 -28.816 -15.233 27.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx5A1 SER 2 HA 0.13 0.07 0.16 -0.75 4.49 4.09 1sx5A1 SER 2 HB2 0.04 -0.08 0.10 -0.04 3.95 3.97 1sx5A1 SER 2 HB3 0.04 0.12 0.07 -0.04 3.93 4.11 1sx5A1 LEU 3 H -0.06 0.17 0.08 -0.55 8.37 8.01 1sx5A1 LEU 3 HA -1.05 0.16 0.40 -0.75 4.35 3.11 1sx5A1 LEU 3 HB2 -0.41 0.11 0.08 -0.04 1.64 1.37 1sx5A1 LEU 3 HB3 -0.07 -0.11 0.11 -0.04 1.64 1.53 1sx5A1 LEU 3 HG 0.03 -0.05 -0.36 -0.04 1.64 1.22 1sx5A1 LEU 3 HD13 -0.31 0.02 -0.14 -0.04 0.93 0.45 1sx5A1 LEU 3 HD23 -0.79 0.02 -0.09 -0.04 0.89 -0.02 1sx5A1 ARG 4 H -0.02 0.11 -0.11 -0.55 8.46 7.89 1sx5A1 ARG 4 HA -0.36 0.07 0.40 -0.75 4.34 3.69 1sx5A1 ARG 4 HB2 -0.50 0.02 0.04 -0.04 1.90 1.42 1sx5A1 ARG 4 HB3 -0.22 0.00 0.04 -0.04 1.80 1.58 1sx5A1 ARG 4 HG2 -0.46 0.02 -0.28 -0.04 1.67 0.92 1sx5A1 ARG 4 HG3 -1.20 -0.02 -0.05 -0.04 1.67 0.36 1sx5A1 ARG 4 HD2 -0.64 -0.02 -0.05 -0.04 3.22 2.47 1sx5A1 ARG 4 HD3 -0.29 0.02 -0.05 -0.04 3.22 2.86 1sx5A1 SER 5 H -0.10 0.14 -0.26 -0.55 8.46 7.70 1sx5A1 SER 5 HA -0.13 0.05 0.42 -0.75 4.49 4.07 1sx5A1 SER 5 HB2 -0.06 -0.01 0.03 -0.04 3.95 3.87 1sx5A1 SER 5 HB3 -0.08 -0.03 0.06 -0.04 3.93 3.84 1sx5A1 ASP 6 H -0.03 0.68 -0.18 -0.55 8.40 8.32 1sx5A1 ASP 6 HA 0.01 0.02 0.49 -0.75 4.63 4.40 1sx5A1 ASP 6 HB2 0.06 0.10 0.12 -0.04 2.71 2.94 1sx5A1 ASP 6 HB3 0.09 -0.07 -0.01 -0.04 2.70 2.68 1sx5A1 LEU 7 H -0.09 0.52 -0.27 -0.55 8.37 7.98 1sx5A1 LEU 7 HA -0.03 0.04 0.42 -0.75 4.35 4.03 1sx5A1 LEU 7 HB2 -0.05 0.05 0.02 -0.04 1.64 1.62 1sx5A1 LEU 7 HB3 -0.12 0.04 0.12 -0.04 1.64 1.64 1sx5A1 LEU 7 HG -0.05 -0.03 -0.31 -0.04 1.64 1.21 1sx5A1 LEU 7 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1sx5A1 LEU 7 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 1sx5A1 ILE 8 H -0.13 0.60 -0.00 -0.55 8.25 8.17 1sx5A1 ILE 8 HA -0.05 0.01 0.47 -0.75 4.18 3.86 1sx5A1 ILE 8 HB -0.16 -0.02 0.08 -0.04 1.89 1.75 1sx5A1 ILE 8 HG12 -0.09 0.01 0.02 -0.04 1.49 1.38 1sx5A1 ILE 8 HG13 -0.05 0.00 -0.08 -0.04 1.21 1.04 1sx5A1 ILE 8 HG23 -0.14 0.07 0.04 -0.04 0.93 0.86 1sx5A1 ILE 8 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.64 1sx5A1 ASN 9 H -0.04 0.60 -0.28 -0.55 8.53 8.26 1sx5A1 ASN 9 HA 0.02 -0.01 0.33 -0.75 4.76 4.35 1sx5A1 ASN 9 HB2 0.01 0.11 0.15 -0.04 2.88 3.11 1sx5A1 ASN 9 HB3 0.03 -0.06 -0.05 -0.04 2.79 2.67 1sx5A1 ASN 9 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.89 1sx5A1 ASN 9 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1sx5A1 ALA 10 H 0.02 0.56 -0.24 -0.55 8.40 8.18 1sx5A1 ALA 10 HA 0.06 -0.00 0.50 -0.75 4.34 4.15 1sx5A1 ALA 10 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1sx5A1 LEU 11 H 0.03 0.60 -0.10 -0.55 8.37 8.36 1sx5A1 LEU 11 HA 0.09 0.02 0.38 -0.75 4.35 4.09 1sx5A1 LEU 11 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 1sx5A1 LEU 11 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.55 1sx5A1 LEU 11 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 1sx5A1 LEU 11 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.65 1sx5A1 LEU 11 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 1sx5A1 TYR 12 H 0.18 0.68 -0.17 -0.55 8.29 8.43 1sx5A1 TYR 12 HA 0.03 -0.01 0.37 -0.75 4.56 4.20 1sx5A1 TYR 12 HB2 0.01 0.05 0.12 -0.04 3.06 3.20 1sx5A1 TYR 12 HB3 0.02 0.08 0.17 -0.04 2.98 3.21 1sx5A1 TYR 12 HD2 0.04 0.04 -0.01 -0.04 7.15 7.17 1sx5A1 TYR 12 HE2 0.06 -0.03 0.01 -0.04 6.85 6.85 1sx5A1 ASP 13 H 0.18 0.57 -0.14 -0.55 8.40 8.46 1sx5A1 ASP 13 HA 0.05 -0.01 0.42 -0.75 4.63 4.34 1sx5A1 ASP 13 HB2 0.11 0.05 0.15 -0.04 2.71 2.97 1sx5A1 ASP 13 HB3 0.09 0.06 0.20 -0.04 2.70 3.02 1sx5A1 GLU 14 H 0.13 0.74 -0.01 -0.55 8.60 8.91 1sx5A1 GLU 14 HA 0.31 -0.05 0.41 -0.75 4.29 4.20 1sx5A1 GLU 14 HB2 0.08 0.03 0.13 -0.04 2.09 2.29 1sx5A1 GLU 14 HB3 0.19 0.06 0.09 -0.04 1.99 2.29 1sx5A1 GLU 14 HG2 -0.58 0.04 -0.05 -0.04 2.34 1.70 1sx5A1 GLU 14 HG3 0.36 -0.04 -0.00 -0.04 2.34 2.61 1sx5A1 ASN 15 H 0.19 0.54 -0.28 -0.55 8.53 8.44 1sx5A1 ASN 15 HA 0.17 0.05 0.41 -0.75 4.76 4.63 1sx5A1 ASN 15 HB2 0.16 -0.05 0.04 -0.04 2.88 2.99 1sx5A1 ASN 15 HB3 -0.03 0.12 0.10 -0.04 2.79 2.95 1sx5A1 ASN 15 HD21 -0.10 0.34 -0.22 -0.04 7.03 7.01 1sx5A1 ASN 15 HD22 -0.16 -0.05 -0.09 -0.04 7.74 7.41 1sx5A1 GLN 16 H -0.04 0.39 -0.20 -0.55 8.47 8.07 1sx5A1 GLN 16 HA -0.09 -0.02 0.44 -0.75 4.36 3.93 1sx5A1 GLN 16 HB2 -0.19 0.16 0.21 -0.04 2.15 2.29 1sx5A1 GLN 16 HB3 -0.07 -0.00 0.05 -0.04 2.02 1.96 1sx5A1 GLN 16 HG2 -0.10 -0.07 0.01 -0.04 2.40 2.21 1sx5A1 GLN 16 HG3 -0.10 -0.02 0.08 -0.04 2.39 2.30 1sx5A1 GLN 16 HE21 -0.34 -0.06 -0.00 -0.04 6.97 6.54 1sx5A1 GLN 16 HE22 -0.10 -0.03 -0.00 -0.04 7.69 7.51 1sx5A1 LYS 17 H 0.04 0.40 -0.16 -0.55 8.42 8.15 1sx5A1 LYS 17 HA -0.10 0.05 0.54 -0.75 4.32 4.05 1sx5A1 TYR 18 H 0.30 0.57 0.13 -0.55 8.29 8.74 1sx5A1 TYR 18 HA 0.08 0.10 0.77 -0.75 4.56 4.75 1sx5A1 TYR 18 HB2 0.44 0.05 0.03 -0.04 3.06 3.54 1sx5A1 TYR 18 HB3 0.22 -0.03 -0.06 -0.04 2.98 3.06 1sx5A1 TYR 18 HD2 0.13 0.07 0.05 -0.04 7.15 7.35 1sx5A1 TYR 18 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 1sx5A1 ASP 19 H 0.16 0.18 0.16 -0.55 8.40 8.36 1sx5A1 ASP 19 HA 0.07 0.16 0.81 -0.75 4.63 4.91 1sx5A1 ASP 19 HB2 0.06 -0.04 0.06 -0.04 2.71 2.75 1sx5A1 ASP 19 HB3 0.11 0.06 -0.09 -0.04 2.70 2.74 1sx5A1 VAL 20 H 0.05 0.13 0.09 -0.55 8.24 7.95 1sx5A1 VAL 20 HA 0.07 0.08 0.57 -0.75 4.13 4.10 1sx5A1 VAL 20 HB -0.10 -0.02 0.06 -0.04 2.12 2.02 1sx5A1 VAL 20 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 1sx5A1 VAL 20 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 1sx5A1 CYS 21 H 0.03 0.08 0.19 -0.55 8.50 8.25 1sx5A1 CYS 21 HA 0.01 0.26 1.00 -0.75 4.58 5.09 1sx5A1 CYS 21 HB2 -0.09 0.05 0.11 -0.04 2.97 3.00 1sx5A1 CYS 21 HB3 -0.03 0.06 -0.20 -0.04 2.97 2.75 1sx5A1 GLY 22 H 0.01 0.17 0.16 -0.55 8.43 8.22 1sx5A1 GLY 22 HA2 0.01 0.05 0.32 -0.51 4.01 3.87 1sx5A1 GLY 22 HA3 0.01 0.13 0.37 -0.51 4.01 4.00 1sx5A1 ILE 23 H 0.09 0.60 0.32 -0.55 8.25 8.71 1sx5A1 ILE 23 HA 0.03 0.13 0.82 -0.75 4.18 4.41 1sx5A1 ILE 23 HB 0.01 0.02 0.05 -0.04 1.89 1.93 1sx5A1 ILE 23 HG12 0.08 0.18 0.12 -0.04 1.49 1.83 1sx5A1 ILE 23 HG13 0.20 -0.16 0.15 -0.04 1.21 1.36 1sx5A1 ILE 23 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1sx5A1 ILE 23 HD13 -0.12 -0.01 -0.03 -0.04 0.88 0.68 1sx5A1 ILE 24 H 0.05 0.20 0.17 -0.55 8.25 8.12 1sx5A1 ILE 24 HA 0.13 0.35 1.05 -0.75 4.18 4.96 1sx5A1 ILE 24 HB 0.05 0.00 -0.19 -0.04 1.89 1.71 1sx5A1 ILE 24 HG12 0.05 0.14 -0.12 -0.04 1.49 1.52 1sx5A1 ILE 24 HG13 0.06 0.07 -0.28 -0.04 1.21 1.02 1sx5A1 ILE 24 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.87 1sx5A1 ILE 24 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1sx5A1 SER 25 H 0.13 0.52 0.24 -0.55 8.46 8.81 1sx5A1 SER 25 HA 0.05 0.21 0.84 -0.75 4.49 4.83 1sx5A1 SER 25 HB2 0.08 -0.04 0.15 -0.04 3.95 4.10 1sx5A1 SER 25 HB3 0.19 0.12 0.06 -0.04 3.93 4.25 1sx5A1 ALA 26 H 0.03 0.20 0.17 -0.55 8.40 8.25 1sx5A1 ALA 26 HA 0.02 0.14 0.38 -0.75 4.34 4.13 1sx5A1 ALA 26 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1sx5A1 GLU 27 H 0.04 -0.03 -0.39 -0.55 8.60 7.67 1sx5A1 GLU 27 HA 0.02 0.20 0.57 -0.75 4.29 4.32 1sx5A1 GLU 27 HB2 0.05 -0.07 0.02 -0.04 2.09 2.05 1sx5A1 GLU 27 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 1sx5A1 GLU 27 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 1sx5A1 GLU 27 HG3 0.02 0.07 -0.04 -0.04 2.34 2.35 1sx5A1 GLY 28 H 0.04 0.58 -0.38 -0.55 8.43 8.12 1sx5A1 GLY 28 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 1sx5A1 GLY 28 HA3 0.02 0.11 0.62 -0.51 4.01 4.25 1sx5A1 LYS 29 H 0.06 -0.07 -0.12 -0.55 8.42 7.73 1sx5A1 LYS 29 HA -0.03 0.22 0.64 -0.75 4.32 4.39 1sx5A1 ILE 30 H -0.07 0.71 0.38 -0.55 8.25 8.72 1sx5A1 ILE 30 HA 0.09 0.31 1.11 -0.75 4.18 4.94 1sx5A1 ILE 30 HB 0.05 -0.07 -0.03 -0.04 1.89 1.80 1sx5A1 ILE 30 HG12 0.04 -0.00 -0.26 -0.04 1.49 1.23 1sx5A1 ILE 30 HG13 0.03 -0.00 -0.42 -0.04 1.21 0.78 1sx5A1 ILE 30 HG23 0.02 0.02 -0.29 -0.04 0.93 0.63 1sx5A1 ILE 30 HD13 0.03 -0.00 -0.30 -0.04 0.88 0.57 1sx5A1 TYR 31 H 0.27 0.67 0.34 -0.55 8.29 9.02 1sx5A1 TYR 31 HA 0.07 0.22 0.95 -0.75 4.56 5.05 1sx5A1 TYR 31 HB2 0.01 -0.09 0.15 -0.04 3.06 3.09 1sx5A1 TYR 31 HB3 0.02 0.09 0.05 -0.04 2.98 3.09 1sx5A1 TYR 31 HD2 0.02 0.09 -0.10 -0.04 7.15 7.11 1sx5A1 TYR 31 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.67 1sx5A1 PRO 32 HA -0.01 0.18 0.60 -0.51 4.44 4.70 1sx5A1 PRO 32 HB2 0.04 0.03 0.13 -0.04 2.28 2.43 1sx5A1 PRO 32 HB3 -0.05 0.10 0.26 -0.04 2.02 2.29 1sx5A1 PRO 32 HG2 0.19 0.08 0.21 -0.04 2.03 2.47 1sx5A1 PRO 32 HG3 0.09 -0.04 0.13 -0.04 2.03 2.17 1sx5A1 PRO 32 HD2 0.12 0.07 0.22 -0.04 3.68 4.05 1sx5A1 PRO 32 HD3 0.11 0.15 0.38 -0.04 3.65 4.25 1sx5A1 LEU 33 H -0.02 0.29 0.20 -0.55 8.37 8.29 1sx5A1 LEU 33 HA -0.01 0.01 0.73 -0.75 4.35 4.33 1sx5A1 LEU 33 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 1sx5A1 LEU 33 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 1sx5A1 LEU 33 HG -0.01 0.10 -0.34 -0.04 1.64 1.35 1sx5A1 LEU 33 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 1sx5A1 LEU 33 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.62 1sx5A1 GLY 34 H -0.03 0.03 0.13 -0.55 8.43 8.02 1sx5A1 GLY 34 HA2 -0.01 0.16 0.55 -0.51 4.01 4.20 1sx5A1 GLY 34 HA3 -0.02 -0.06 0.31 -0.51 4.01 3.73 1sx5A1 SER 35 H -0.02 0.05 0.16 -0.55 8.46 8.11 1sx5A1 SER 35 HA -0.01 0.34 0.49 -0.75 4.49 4.55 1sx5A1 SER 35 HB2 -0.02 -0.08 0.14 -0.04 3.95 3.95 1sx5A1 SER 35 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1sx5A1 ASP 36 H -0.03 0.03 0.08 -0.55 8.40 7.92 1sx5A1 ASP 36 HA -0.05 0.24 0.41 -0.75 4.63 4.48 1sx5A1 ASP 36 HB2 -0.03 -0.22 0.23 -0.04 2.71 2.65 1sx5A1 ASP 36 HB3 -0.04 0.12 0.16 -0.04 2.70 2.91 1sx5A1 THR 37 H -0.01 0.19 0.18 -0.55 8.28 8.10 1sx5A1 THR 37 HA 0.11 0.16 0.50 -0.75 4.39 4.40 1sx5A1 THR 37 HB 0.09 0.01 0.06 -0.04 4.32 4.44 1sx5A1 THR 37 HG23 0.23 0.04 -0.09 -0.04 1.22 1.36 1sx5A1 ALA 38 H -0.01 0.01 -0.20 -0.55 8.40 7.66 1sx5A1 ALA 38 HA -0.00 0.11 0.35 -0.75 4.34 4.04 1sx5A1 ALA 38 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1sx5A1 VAL 39 H -0.07 0.08 -0.37 -0.55 8.24 7.33 1sx5A1 VAL 39 HA -0.09 0.08 0.31 -0.75 4.13 3.67 1sx5A1 VAL 39 HB -0.11 0.22 -0.07 -0.04 2.12 2.12 1sx5A1 VAL 39 HG13 -0.12 -0.00 -0.13 -0.04 0.97 0.67 1sx5A1 VAL 39 HG23 -0.05 -0.05 -0.06 -0.04 0.95 0.75 1sx5A1 LEU 40 H -0.20 0.43 -0.17 -0.55 8.37 7.88 1sx5A1 LEU 40 HA -0.64 0.05 0.23 -0.75 4.35 3.23 1sx5A1 LEU 40 HB2 -0.40 -0.06 0.06 -0.04 1.64 1.20 1sx5A1 LEU 40 HB3 -0.93 -0.02 -0.05 -0.04 1.64 0.59 1sx5A1 LEU 40 HG -0.85 0.03 -0.10 -0.04 1.64 0.68 1sx5A1 LEU 40 HD13 -0.87 0.00 -0.13 -0.04 0.93 -0.11 1sx5A1 LEU 40 HD23 -0.26 0.07 -0.11 -0.04 0.89 0.54 1sx5A1 SER 41 H -0.09 0.85 -0.13 -0.55 8.46 8.55 1sx5A1 SER 41 HA 0.06 0.01 0.38 -0.75 4.49 4.19 1sx5A1 SER 41 HB2 0.08 -0.03 0.04 -0.04 3.95 3.99 1sx5A1 SER 41 HB3 0.10 -0.05 0.08 -0.04 3.93 4.02 1sx5A1 THR 42 H -0.11 0.38 -0.35 -0.55 8.28 7.65 1sx5A1 THR 42 HA -0.03 0.02 0.41 -0.75 4.39 4.03 1sx5A1 THR 42 HB -0.10 0.17 0.19 -0.04 4.32 4.54 1sx5A1 THR 42 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.99 1sx5A1 ILE 43 H -0.27 0.50 -0.09 -0.55 8.25 7.84 1sx5A1 ILE 43 HA -0.14 0.00 0.34 -0.75 4.18 3.63 1sx5A1 ILE 43 HB -0.55 0.08 0.12 -0.04 1.89 1.49 1sx5A1 ILE 43 HG12 -0.21 0.01 -0.09 -0.04 1.49 1.15 1sx5A1 ILE 43 HG13 -0.15 -0.02 -0.03 -0.04 1.21 0.98 1sx5A1 ILE 43 HG23 -0.56 0.00 -0.17 -0.04 0.93 0.16 1sx5A1 ILE 43 HD13 -0.13 0.02 -0.05 -0.04 0.88 0.68 1sx5A1 PHE 44 H -0.55 0.71 -0.10 -0.55 8.34 7.85 1sx5A1 PHE 44 HA -0.36 0.05 0.33 -0.75 4.62 3.88 1sx5A1 PHE 44 HB2 -0.44 0.03 0.00 -0.04 3.15 2.70 1sx5A1 PHE 44 HB3 -1.65 -0.02 -0.03 -0.04 3.06 1.31 1sx5A1 PHE 44 HD2 -0.41 -0.03 -0.13 -0.04 7.28 6.67 1sx5A1 PHE 44 HE2 -0.52 -0.02 -0.12 -0.04 7.38 6.69 1sx5A1 PHE 44 HZ -0.80 -0.01 -0.11 -0.04 7.32 6.36 1sx5A1 GLU 45 H 0.01 0.46 -0.28 -0.55 8.60 8.25 1sx5A1 GLU 45 HA 0.19 0.01 0.56 -0.75 4.29 4.29 1sx5A1 GLU 45 HB2 0.05 0.14 0.20 -0.04 2.09 2.44 1sx5A1 GLU 45 HB3 0.11 -0.06 0.06 -0.04 1.99 2.06 1sx5A1 GLU 45 HG2 0.17 -0.10 0.02 -0.04 2.34 2.39 1sx5A1 GLU 45 HG3 0.09 0.28 0.09 -0.04 2.34 2.76 1sx5A1 LEU 46 H 0.03 0.61 -0.04 -0.55 8.37 8.43 1sx5A1 LEU 46 HA 0.09 0.01 0.35 -0.75 4.35 4.04 1sx5A1 LEU 46 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 1sx5A1 LEU 46 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 1sx5A1 LEU 46 HG 0.00 0.21 0.08 -0.04 1.64 1.90 1sx5A1 LEU 46 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1sx5A1 LEU 46 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 1sx5A1 PHE 47 H 0.18 0.58 -0.19 -0.55 8.34 8.35 1sx5A1 PHE 47 HA -0.02 -0.01 0.43 -0.75 4.62 4.28 1sx5A1 PHE 47 HB2 -0.02 0.05 0.07 -0.04 3.15 3.22 1sx5A1 PHE 47 HB3 -0.01 0.14 0.04 -0.04 3.06 3.19 1sx5A1 PHE 47 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.14 1sx5A1 PHE 47 HE2 0.06 -0.03 -0.20 -0.04 7.38 7.16 1sx5A1 PHE 47 HZ 0.16 0.16 -0.17 -0.04 7.32 7.43 1sx5A1 SER 48 H 0.17 0.38 -0.48 -0.55 8.46 7.98 1sx5A1 SER 48 HA 0.01 0.03 0.44 -0.75 4.49 4.22 1sx5A1 SER 48 HB2 0.20 0.14 0.12 -0.04 3.95 4.36 1sx5A1 SER 48 HB3 0.07 -0.14 0.03 -0.04 3.93 3.84 1sx5A1 ARG 49 H 0.06 0.41 -0.24 -0.55 8.46 8.14 1sx5A1 ARG 49 HA -0.15 -0.03 0.21 -0.75 4.34 3.61 1sx5A1 ARG 49 HB2 0.07 0.14 0.15 -0.04 1.90 2.22 1sx5A1 ARG 49 HB3 0.14 -0.07 -0.01 -0.04 1.80 1.82 1sx5A1 ARG 49 HG2 0.62 -0.05 0.01 -0.04 1.67 2.20 1sx5A1 ARG 49 HG3 0.30 0.28 0.11 -0.04 1.67 2.31 1sx5A1 ARG 49 HD2 0.11 -0.05 -0.06 -0.04 3.22 3.19 1sx5A1 ARG 49 HD3 0.09 0.04 0.07 -0.04 3.22 3.37 1sx5A1 PRO 50 HA -0.06 0.05 0.48 -0.51 4.44 4.40 1sx5A1 PRO 50 HB2 -0.13 0.05 -0.08 -0.04 2.28 2.07 1sx5A1 PRO 50 HB3 -0.07 0.00 0.07 -0.04 2.02 1.98 1sx5A1 PRO 50 HG2 -0.15 0.08 0.04 -0.04 2.03 1.95 1sx5A1 PRO 50 HG3 -0.06 0.01 0.05 -0.04 2.03 1.98 1sx5A1 PRO 50 HD2 -0.15 0.31 -0.20 -0.04 3.68 3.59 1sx5A1 PRO 50 HD3 -0.04 0.20 0.12 -0.04 3.65 3.90 1sx5A1 ILE 51 H -0.16 0.32 -0.33 -0.55 8.25 7.53 1sx5A1 ILE 51 HA -0.09 0.03 0.44 -0.75 4.18 3.80 1sx5A1 ILE 51 HB -0.11 0.13 0.09 -0.04 1.89 1.96 1sx5A1 ILE 51 HG12 -0.13 -0.04 -0.02 -0.04 1.49 1.25 1sx5A1 ILE 51 HG13 -0.25 -0.01 0.02 -0.04 1.21 0.92 1sx5A1 ILE 51 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1sx5A1 ILE 51 HD13 -0.25 0.01 -0.04 -0.04 0.88 0.57 1sx5A1 ILE 52 H -0.18 0.64 -0.06 -0.55 8.25 8.09 1sx5A1 ILE 52 HA -0.13 -0.02 0.34 -0.75 4.18 3.62 1sx5A1 ILE 52 HB -0.55 0.15 0.06 -0.04 1.89 1.50 1sx5A1 ILE 52 HG12 -0.21 -0.08 -0.05 -0.04 1.49 1.11 1sx5A1 ILE 52 HG13 -0.24 0.16 0.04 -0.04 1.21 1.14 1sx5A1 ILE 52 HG23 -0.37 -0.02 -0.18 -0.04 0.93 0.32 1sx5A1 ILE 52 HD13 -0.76 -0.02 -0.15 -0.04 0.88 -0.09 1sx5A1 ASN 53 H -0.12 0.47 -0.29 -0.55 8.53 8.05 1sx5A1 ASN 53 HA -0.04 0.01 0.21 -0.75 4.76 4.19 1sx5A1 ASN 53 HB2 -0.02 0.03 0.07 -0.04 2.88 2.93 1sx5A1 ASN 53 HB3 -0.03 0.07 0.14 -0.04 2.79 2.93 1sx5A1 ASN 53 HD21 -0.00 -0.03 -0.07 -0.04 7.03 6.89 1sx5A1 ASN 53 HD22 -0.01 0.03 -0.10 -0.04 7.74 7.61 1sx5A1 LYS 54 H -0.05 0.55 -0.14 -0.55 8.42 8.24 1sx5A1 LYS 54 HA -0.01 0.01 0.40 -0.75 4.32 3.96 1sx5A1 LYS 54 HB2 -0.03 0.06 0.15 -0.04 1.87 2.00 1sx5A1 LYS 54 HB3 -0.03 0.09 0.17 -0.04 1.79 1.99 1sx5A1 LYS 54 HG2 0.01 -0.02 -0.20 -0.04 1.46 1.20 1sx5A1 LYS 54 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1sx5A1 LYS 54 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1sx5A1 LYS 54 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1sx5A1 LYS 54 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1sx5A1 LYS 54 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1sx5A1 ILE 55 H -0.02 0.55 -0.13 -0.55 8.25 8.11 1sx5A1 ILE 55 HA 0.09 0.02 0.40 -0.75 4.18 3.93 1sx5A1 ILE 55 HB -0.02 0.04 0.05 -0.04 1.89 1.92 1sx5A1 ILE 55 HG12 -0.01 0.21 0.09 -0.04 1.49 1.74 1sx5A1 ILE 55 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.09 1sx5A1 ILE 55 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 1sx5A1 ILE 55 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.78 1sx5A1 ALA 56 H -0.01 0.62 -0.17 -0.55 8.40 8.29 1sx5A1 ALA 56 HA -0.00 -0.07 0.29 -0.75 4.34 3.80 1sx5A1 ALA 56 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 1sx5A1 GLU 57 H 0.04 0.67 -0.16 -0.55 8.60 8.61 1sx5A1 GLU 57 HA 0.05 0.10 0.44 -0.75 4.29 4.12 1sx5A1 GLU 57 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 1sx5A1 GLU 57 HB3 0.01 -0.08 0.02 -0.04 1.99 1.91 1sx5A1 GLU 57 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 1sx5A1 GLU 57 HG3 0.01 0.17 0.09 -0.04 2.34 2.57 1sx5A1 LYS 58 H 0.07 0.58 -0.08 -0.55 8.42 8.45 1sx5A1 LYS 58 HA 0.00 -0.03 0.34 -0.75 4.32 3.87 1sx5A1 LYS 58 HB2 0.12 0.15 0.17 -0.04 1.87 2.27 1sx5A1 LYS 58 HB3 -0.05 -0.06 -0.00 -0.04 1.79 1.63 1sx5A1 HIS 59 H 0.26 0.32 -0.70 -0.55 8.41 7.74 1sx5A1 HIS 59 HA 0.08 0.13 0.80 -0.75 4.63 4.89 1sx5A1 HIS 59 HB2 0.23 0.13 0.06 -0.04 3.26 3.64 1sx5A1 HIS 59 HB3 0.37 -0.10 0.10 -0.04 3.20 3.52 1sx5A1 HIS 59 HD2 0.04 0.29 -0.04 -0.04 6.97 7.22 1sx5A1 HIS 59 HE1 0.05 -0.03 -0.34 -0.04 7.75 7.38 1sx5A1 GLY 60 H 0.10 0.63 -0.05 -0.55 8.43 8.57 1sx5A1 GLY 60 HA2 -0.02 0.01 0.33 -0.51 4.01 3.81 1sx5A1 GLY 60 HA3 -0.07 0.04 0.63 -0.51 4.01 4.10 1sx5A1 TYR 61 H 0.26 0.63 0.01 -0.55 8.29 8.63 1sx5A1 TYR 61 HA -0.12 0.19 0.74 -0.75 4.56 4.62 1sx5A1 TYR 61 HB2 -0.03 0.00 -0.03 -0.04 3.06 2.96 1sx5A1 TYR 61 HB3 -0.08 -0.05 -0.10 -0.04 2.98 2.71 1sx5A1 TYR 61 HD2 0.01 0.00 -0.28 -0.04 7.15 6.84 1sx5A1 TYR 61 HE2 0.02 0.04 -0.06 -0.04 6.85 6.81 1sx5A1 ILE 62 H -0.28 0.72 0.35 -0.55 8.25 8.49 1sx5A1 ILE 62 HA -0.11 0.07 0.61 -0.75 4.18 3.99 1sx5A1 ILE 62 HB -1.11 0.07 0.17 -0.04 1.89 0.98 1sx5A1 ILE 62 HG12 -0.34 -0.04 -0.00 -0.04 1.49 1.06 1sx5A1 ILE 62 HG13 -0.18 -0.01 -0.00 -0.04 1.21 0.98 1sx5A1 ILE 62 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.53 1sx5A1 ILE 62 HD13 -0.29 -0.02 0.05 -0.04 0.88 0.58 1sx5A1 VAL 63 H -0.01 0.18 0.16 -0.55 8.24 8.03 1sx5A1 VAL 63 HA 0.08 0.31 1.03 -0.75 4.13 4.80 1sx5A1 VAL 63 HB 0.03 0.00 -0.08 -0.04 2.12 2.04 1sx5A1 VAL 63 HG13 0.04 -0.01 0.10 -0.04 0.97 1.06 1sx5A1 VAL 63 HG23 0.16 -0.02 -0.21 -0.04 0.95 0.84 1sx5A1 GLU 64 H 0.18 0.71 0.33 -0.55 8.60 9.27 1sx5A1 GLU 64 HA 0.11 0.13 1.05 -0.75 4.29 4.83 1sx5A1 GLU 64 HB2 0.23 -0.02 -0.17 -0.04 2.09 2.09 1sx5A1 GLU 64 HB3 0.28 -0.01 0.07 -0.04 1.99 2.29 1sx5A1 GLU 64 HG2 0.11 0.01 -0.31 -0.04 2.34 2.11 1sx5A1 GLU 64 HG3 0.09 0.04 0.02 -0.04 2.34 2.45 1sx5A1 GLU 65 H 0.06 0.13 0.15 -0.55 8.60 8.39 1sx5A1 GLU 65 HA -0.09 0.33 0.83 -0.75 4.29 4.61 1sx5A1 GLU 65 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 1sx5A1 GLU 65 HB3 -0.13 0.08 0.15 -0.04 1.99 2.05 1sx5A1 GLU 65 HG2 -0.21 0.19 0.08 -0.04 2.34 2.35 1sx5A1 GLU 65 HG3 0.12 -0.11 -0.08 -0.04 2.34 2.23 1sx5A1 PRO 66 HA -0.05 -0.04 0.41 -0.51 4.44 4.25 1sx5A1 PRO 66 HB2 -0.03 -0.05 0.01 -0.04 2.28 2.17 1sx5A1 PRO 66 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 1sx5A1 PRO 66 HG2 -0.06 -0.02 0.04 -0.04 2.03 1.95 1sx5A1 PRO 66 HG3 -0.04 0.12 -0.08 -0.04 2.03 1.99 1sx5A1 PRO 66 HD2 -0.14 -0.00 0.23 -0.04 3.68 3.73 1sx5A1 PRO 66 HD3 -0.17 0.36 0.26 -0.04 3.65 4.05 1sx5A1 LYS 67 H -0.10 0.12 0.20 -0.55 8.42 8.09 1sx5A1 LYS 67 HA -0.04 0.13 0.56 -0.75 4.32 4.21 1sx5A1 LYS 67 HB2 -0.10 -0.02 0.06 -0.04 1.87 1.77 1sx5A1 LYS 67 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.77 1sx5A1 GLN 68 H -0.16 0.03 -0.07 -0.55 8.47 7.73 1sx5A1 GLN 68 HA -0.08 0.17 0.89 -0.75 4.36 4.59 1sx5A1 GLN 68 HB2 -0.64 -0.02 -0.03 -0.04 2.15 1.41 1sx5A1 GLN 68 HB3 -0.21 0.10 -0.08 -0.04 2.02 1.79 1sx5A1 GLN 68 HG2 -0.12 0.04 -0.10 -0.04 2.40 2.19 1sx5A1 GLN 68 HG3 -0.22 -0.05 -0.13 -0.04 2.39 1.95 1sx5A1 GLN 68 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1sx5A1 GLN 68 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 1sx5A1 GLN 69 H 0.01 0.10 0.09 -0.55 8.47 8.12 1sx5A1 GLN 69 HA 0.05 0.11 0.36 -0.75 4.36 4.12 1sx5A1 GLN 69 HB2 0.05 0.01 0.02 -0.04 2.15 2.18 1sx5A1 GLN 69 HB3 0.04 -0.05 0.08 -0.04 2.02 2.05 1sx5A1 GLN 69 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 1sx5A1 GLN 69 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 1sx5A1 GLN 69 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.89 1sx5A1 GLN 69 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1sx5A1 ASN 70 H 0.07 0.12 0.13 -0.55 8.53 8.30 1sx5A1 ASN 70 HA 0.06 -0.02 0.32 -0.75 4.76 4.36 1sx5A1 ASN 70 HB2 0.09 0.26 0.00 -0.04 2.88 3.18 1sx5A1 ASN 70 HB3 -0.01 -0.04 0.24 -0.04 2.79 2.94 1sx5A1 ASN 70 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1sx5A1 ASN 70 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1sx5A1 HIS 71 H 0.20 0.17 -0.33 -0.55 8.41 7.91 1sx5A1 HIS 71 HA 0.11 0.26 0.96 -0.75 4.63 5.20 1sx5A1 HIS 71 HB2 0.01 0.09 -0.09 -0.04 3.26 3.23 1sx5A1 HIS 71 HB3 0.04 0.03 -0.34 -0.04 3.20 2.88 1sx5A1 HIS 71 HD2 0.04 0.15 -0.37 -0.04 6.97 6.75 1sx5A1 HIS 71 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.59 1sx5A1 TYR 72 H 0.24 0.69 0.27 -0.55 8.29 8.94 1sx5A1 TYR 72 HA 0.00 0.00 0.61 -0.75 4.56 4.42 1sx5A1 TYR 72 HB2 0.14 -0.06 0.12 -0.04 3.06 3.22 1sx5A1 TYR 72 HB3 -0.10 0.19 0.26 -0.04 2.98 3.29 1sx5A1 TYR 72 HD2 -0.36 -0.01 -0.10 -0.04 7.15 6.63 1sx5A1 TYR 72 HE2 -0.14 0.01 -0.06 -0.04 6.85 6.62 1sx5A1 PRO 73 HA -0.69 -0.01 0.39 -0.51 4.44 3.63 1sx5A1 PRO 73 HB2 -0.51 0.09 -0.06 -0.04 2.28 1.76 1sx5A1 PRO 73 HB3 -1.95 -0.01 0.00 -0.04 2.02 0.02 1sx5A1 PRO 73 HG2 -0.18 0.09 -0.38 -0.04 2.03 1.52 1sx5A1 PRO 73 HG3 -0.41 -0.00 0.07 -0.04 2.03 1.64 1sx5A1 PRO 73 HD2 -0.06 0.08 0.32 -0.04 3.68 3.98 1sx5A1 PRO 73 HD3 -0.40 0.09 0.01 -0.04 3.65 3.31 1sx5A1 ASP 74 H -0.18 0.04 0.26 -0.55 8.40 7.97 1sx5A1 ASP 74 HA -0.31 0.05 0.48 -0.75 4.63 4.10 1sx5A1 ASP 74 HB2 -0.04 0.08 0.37 -0.04 2.71 3.08 1sx5A1 ASP 74 HB3 -0.72 0.03 0.09 -0.04 2.70 2.06 1sx5A1 PHE 75 H -0.02 0.39 0.04 -0.55 8.34 8.19 1sx5A1 PHE 75 HA 0.00 0.30 0.85 -0.75 4.62 5.02 1sx5A1 PHE 75 HB2 -0.01 -0.10 0.04 -0.04 3.15 3.03 1sx5A1 PHE 75 HB3 0.00 0.02 -0.06 -0.04 3.06 2.98 1sx5A1 PHE 75 HD2 0.02 0.00 -0.12 -0.04 7.28 7.13 1sx5A1 PHE 75 HE2 0.03 -0.04 -0.06 -0.04 7.38 7.27 1sx5A1 PHE 75 HZ 0.03 0.05 -0.06 -0.04 7.32 7.30 1sx5A1 THR 76 H 0.16 0.78 0.32 -0.55 8.28 8.99 1sx5A1 THR 76 HA 0.14 0.21 1.00 -0.75 4.39 4.99 1sx5A1 THR 76 HB 0.26 0.02 0.16 -0.04 4.32 4.72 1sx5A1 THR 76 HG23 0.14 -0.01 -0.20 -0.04 1.22 1.11 1sx5A1 LEU 77 H 0.05 0.69 0.35 -0.55 8.37 8.91 1sx5A1 LEU 77 HA 0.11 0.48 1.06 -0.75 4.35 5.24 1sx5A1 LEU 77 HB2 -0.17 -0.02 0.08 -0.04 1.64 1.49 1sx5A1 LEU 77 HB3 -0.14 -0.02 -0.08 -0.04 1.64 1.36 1sx5A1 LEU 77 HG -0.02 0.07 -0.15 -0.04 1.64 1.49 1sx5A1 LEU 77 HD13 0.02 0.01 -0.43 -0.04 0.93 0.49 1sx5A1 LEU 77 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.51 1sx5A1 TYR 78 H 0.03 0.42 0.30 -0.55 8.29 8.49 1sx5A1 TYR 78 HA 0.22 0.07 0.38 -0.75 4.56 4.48 1sx5A1 TYR 78 HB2 -0.13 0.11 0.01 -0.04 3.06 3.01 1sx5A1 TYR 78 HB3 -0.15 0.08 -0.10 -0.04 2.98 2.78 1sx5A1 TYR 78 HD2 -0.12 0.10 -0.54 -0.04 7.15 6.55 1sx5A1 TYR 78 HE2 -0.04 -0.01 -0.18 -0.04 6.85 6.57 1sx5A1 LYS 79 H -0.04 0.22 0.12 -0.55 8.42 8.16 1sx5A1 LYS 79 HA -0.30 0.31 0.80 -0.75 4.32 4.37 1sx5A1 LYS 79 HB2 -0.21 -0.02 0.10 -0.04 1.87 1.71 1sx5A1 LYS 79 HB3 -0.19 -0.08 0.07 -0.04 1.79 1.55 1sx5A1 LYS 79 HG2 -0.56 0.33 -0.04 -0.04 1.46 1.15 1sx5A1 LYS 79 HG3 -1.27 -0.09 -0.13 -0.04 1.46 -0.07 1sx5A1 LYS 79 HD2 -0.29 -0.05 -0.01 -0.04 1.69 1.30 1sx5A1 LYS 79 HD3 -0.22 -0.04 0.02 -0.04 1.68 1.39 1sx5A1 LYS 79 HE2 -0.29 0.14 0.08 -0.04 2.99 2.88 1sx5A1 LYS 79 HE3 -0.73 -0.05 -0.06 -0.04 2.99 2.11 1sx5A1 PRO 80 HA 0.13 0.10 0.40 -0.51 4.44 4.56 1sx5A1 PRO 80 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 1sx5A1 PRO 80 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1sx5A1 PRO 80 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 1sx5A1 PRO 80 HG3 -0.09 0.06 0.08 -0.04 2.03 2.04 1sx5A1 PRO 80 HD2 -0.12 0.09 0.26 -0.04 3.68 3.87 1sx5A1 PRO 80 HD3 -0.21 0.25 0.29 -0.04 3.65 3.94 1sx5A1 SER 81 H -0.06 0.10 -0.29 -0.55 8.46 7.66 1sx5A1 SER 81 HA -0.02 0.13 0.47 -0.75 4.49 4.31 1sx5A1 SER 81 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 1sx5A1 SER 81 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.91 1sx5A1 GLU 82 H -0.01 0.48 -0.65 -0.55 8.60 7.87 1sx5A1 GLU 82 HA -0.04 0.15 0.74 -0.75 4.29 4.40 1sx5A1 GLU 82 HB2 -0.03 -0.04 0.16 -0.04 2.09 2.14 1sx5A1 GLU 82 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.03 1sx5A1 GLU 82 HG2 -0.03 0.11 -0.15 -0.04 2.34 2.24 1sx5A1 GLU 82 HG3 -0.06 -0.13 -0.39 -0.04 2.34 1.72 1sx5A1 PRO 83 HA -0.24 0.08 0.36 -0.51 4.44 4.14 1sx5A1 PRO 83 HB2 -0.15 0.01 -0.02 -0.04 2.28 2.08 1sx5A1 PRO 83 HB3 -0.11 0.06 0.10 -0.04 2.02 2.03 1sx5A1 PRO 83 HG2 -0.07 -0.04 0.02 -0.04 2.03 1.89 1sx5A1 PRO 83 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 1sx5A1 PRO 83 HD2 -0.04 0.16 -0.15 -0.04 3.68 3.61 1sx5A1 PRO 83 HD3 -0.03 0.37 -0.01 -0.04 3.65 3.93 1sx5A1 ASN 84 H -0.09 0.07 -0.38 -0.55 8.53 7.58 1sx5A1 ASN 84 HA -0.17 0.28 1.03 -0.75 4.76 5.14 1sx5A1 ASN 84 HB2 -0.06 -0.06 0.05 -0.04 2.88 2.77 1sx5A1 ASN 84 HB3 -0.06 0.04 0.18 -0.04 2.79 2.91 1sx5A1 ASN 84 HD21 -0.03 -0.06 -0.06 -0.04 7.03 6.84 1sx5A1 ASN 84 HD22 -0.03 0.04 0.03 -0.04 7.74 7.75 1sx5A1 LYS 85 H -0.11 0.48 -0.34 -0.55 8.42 7.90 1sx5A1 LYS 85 HA -0.07 0.15 0.80 -0.75 4.32 4.45 1sx5A1 LYS 85 HB2 -0.02 0.01 0.15 -0.04 1.87 1.96 1sx5A1 LYS 85 HB3 -0.00 -0.06 0.19 -0.04 1.79 1.88 1sx5A1 LYS 85 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1sx5A1 LYS 85 HG3 -0.03 0.00 -0.52 -0.04 1.46 0.87 1sx5A1 LYS 85 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1sx5A1 LYS 85 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1sx5A1 LYS 85 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1sx5A1 LYS 85 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1sx5A1 LYS 86 H -0.26 0.67 0.04 -0.55 8.42 8.32 1sx5A1 LYS 86 HA -0.10 0.15 0.64 -0.75 4.32 4.27 1sx5A1 LYS 86 HB2 -0.82 -0.01 -0.14 -0.04 1.87 0.87 1sx5A1 LYS 86 HB3 -0.56 -0.05 -0.03 -0.04 1.79 1.11 1sx5A1 LYS 86 HG2 -0.55 -0.06 -0.02 -0.04 1.46 0.78 1sx5A1 LYS 86 HG3 -0.57 0.34 0.07 -0.04 1.46 1.26 1sx5A1 LYS 86 HD2 -1.11 -0.05 -0.10 -0.04 1.69 0.38 1sx5A1 LYS 86 HD3 -1.02 -0.06 -0.12 -0.04 1.68 0.43 1sx5A1 LYS 86 HE2 -2.89 -0.06 -0.07 -0.04 2.99 -0.07 1sx5A1 LYS 86 HE3 -1.87 -0.04 -0.06 -0.04 2.99 0.98 1sx5A1 ILE 87 H -0.08 0.74 0.42 -0.55 8.25 8.78 1sx5A1 ILE 87 HA -0.36 0.13 0.98 -0.75 4.18 4.16 1sx5A1 ILE 87 HB -0.43 -0.04 0.12 -0.04 1.89 1.50 1sx5A1 ILE 87 HG12 -0.47 -0.02 -0.11 -0.04 1.49 0.85 1sx5A1 ILE 87 HG13 -0.20 0.14 -0.16 -0.04 1.21 0.95 1sx5A1 ILE 87 HG23 -1.55 -0.03 -0.24 -0.04 0.93 -0.94 1sx5A1 ILE 87 HD13 -0.50 -0.03 -0.08 -0.04 0.88 0.24 1sx5A1 ALA 88 H -0.41 0.64 0.37 -0.55 8.40 8.45 1sx5A1 ALA 88 HA -0.14 0.27 1.01 -0.75 4.34 4.73 1sx5A1 ALA 88 HB3 -0.58 -0.02 0.16 -0.04 1.41 0.92 1sx5A1 ILE 89 H -0.05 0.82 0.37 -0.55 8.25 8.84 1sx5A1 ILE 89 HA 0.14 0.25 0.99 -0.75 4.18 4.80 1sx5A1 ILE 89 HB 0.21 0.00 0.08 -0.04 1.89 2.14 1sx5A1 ILE 89 HG12 0.23 -0.00 -0.20 -0.04 1.49 1.47 1sx5A1 ILE 89 HG13 -0.10 0.01 -0.53 -0.04 1.21 0.54 1sx5A1 ILE 89 HG23 0.19 -0.02 -0.21 -0.04 0.93 0.85 1sx5A1 ILE 89 HD13 0.11 -0.00 -0.17 -0.04 0.88 0.78 1sx5A1 ASP 90 H 0.15 0.69 0.36 -0.55 8.40 9.05 1sx5A1 ASP 90 HA 0.07 -0.03 1.02 -0.75 4.63 4.93 1sx5A1 ASP 90 HB2 0.17 -0.01 -0.03 -0.04 2.71 2.80 1sx5A1 ASP 90 HB3 0.19 0.03 0.04 -0.04 2.70 2.93 1sx5A1 ILE 91 H 0.14 0.13 0.21 -0.55 8.25 8.18 1sx5A1 ILE 91 HA 0.11 0.28 0.95 -0.75 4.18 4.77 1sx5A1 ILE 91 HB 0.20 -0.03 0.16 -0.04 1.89 2.17 1sx5A1 ILE 91 HG12 0.24 0.02 -0.07 -0.04 1.49 1.63 1sx5A1 ILE 91 HG13 0.40 -0.09 -0.08 -0.04 1.21 1.40 1sx5A1 ILE 91 HG23 0.31 0.02 -0.12 -0.04 0.93 1.10 1sx5A1 ILE 91 HD13 0.38 0.02 0.00 -0.04 0.88 1.25 1sx5A1 LYS 92 H 0.02 0.71 0.45 -0.55 8.42 9.05 1sx5A1 LYS 92 HA 0.17 0.15 0.91 -0.75 4.32 4.79 1sx5A1 LYS 92 HB2 -0.09 -0.05 0.00 -0.04 1.87 1.69 1sx5A1 LYS 92 HB3 0.28 -0.02 0.08 -0.04 1.79 2.10 1sx5A1 LYS 92 HG2 0.08 -0.03 -0.37 -0.04 1.46 1.09 1sx5A1 LYS 92 HG3 0.10 -0.01 -0.13 -0.04 1.46 1.37 1sx5A1 LYS 92 HD2 0.16 0.07 0.11 -0.04 1.69 1.98 1sx5A1 LYS 92 HD3 0.14 0.20 -0.01 -0.04 1.68 1.97 1sx5A1 LYS 92 HE2 0.17 -0.08 -0.16 -0.04 2.99 2.89 1sx5A1 LYS 92 HE3 0.14 -0.03 -0.09 -0.04 2.99 2.97 1sx5A1 THR 93 H 0.28 0.24 0.27 -0.55 8.28 8.53 1sx5A1 THR 93 HA 0.44 0.32 1.11 -0.75 4.39 5.50 1sx5A1 THR 93 HB 0.26 -0.08 0.05 -0.04 4.32 4.51 1sx5A1 THR 93 HG23 0.47 -0.01 -0.16 -0.04 1.22 1.48 1sx5A1 THR 94 H 0.24 0.68 0.42 -0.55 8.28 9.08 1sx5A1 THR 94 HA 0.12 0.05 0.60 -0.75 4.39 4.40 1sx5A1 THR 94 HB -0.39 0.03 0.00 -0.04 4.32 3.93 1sx5A1 THR 94 HG23 -0.73 -0.00 -0.13 -0.04 1.22 0.31 1sx5A1 TYR 95 H -0.02 0.17 0.27 -0.55 8.29 8.16 1sx5A1 TYR 95 HA -0.62 0.22 1.20 -0.75 4.56 4.60 1sx5A1 TYR 95 HB2 -0.86 0.12 0.15 -0.04 3.06 2.42 1sx5A1 TYR 95 HB3 -0.65 -0.08 -0.09 -0.04 2.98 2.12 1sx5A1 TYR 95 HD2 -0.11 0.04 -0.05 -0.04 7.15 6.99 1sx5A1 TYR 95 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.73 1sx5A1 THR 96 H -0.19 0.64 0.46 -0.55 8.28 8.64 1sx5A1 THR 96 HA -0.37 0.14 0.74 -0.75 4.39 4.14 1sx5A1 THR 96 HB -0.14 0.04 -0.14 -0.04 4.32 4.04 1sx5A1 THR 96 HG23 -0.05 -0.01 -0.29 -0.04 1.22 0.83 1sx5A1 ASN 97 H -0.11 0.14 0.18 -0.55 8.53 8.19 1sx5A1 ASN 97 HA 0.11 0.14 0.88 -0.75 4.76 5.14 1sx5A1 ASN 97 HB2 0.02 -0.02 0.12 -0.04 2.88 2.95 1sx5A1 ASN 97 HB3 0.03 0.03 -0.01 -0.04 2.79 2.80 1sx5A1 ASN 97 HD21 0.07 -0.00 0.01 -0.04 7.03 7.06 1sx5A1 ASN 97 HD22 0.05 0.01 -0.01 -0.04 7.74 7.74 1sx5A1 LYS 98 H -0.02 0.09 0.13 -0.55 8.42 8.07 1sx5A1 LYS 98 HA 0.02 0.21 0.84 -0.75 4.32 4.62 1sx5A1 GLU 99 H 0.01 0.17 0.06 -0.55 8.60 8.30 1sx5A1 GLU 99 HA 0.00 0.02 0.35 -0.75 4.29 3.91 1sx5A1 ASN 100 H 0.01 0.13 0.14 -0.55 8.53 8.26 1sx5A1 ASN 100 HA 0.07 -0.02 0.36 -0.75 4.76 4.41 1sx5A1 GLU 101 H 0.01 0.24 -0.21 -0.55 8.60 8.09 1sx5A1 GLU 101 HA 0.08 0.11 0.63 -0.75 4.29 4.36 1sx5A1 GLU 101 HB2 -0.01 -0.08 0.18 -0.04 2.09 2.13 1sx5A1 GLU 101 HB3 0.01 0.02 0.07 -0.04 1.99 2.04 1sx5A1 GLU 101 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 1sx5A1 GLU 101 HG3 -0.06 0.19 -0.00 -0.04 2.34 2.42 1sx5A1 LYS 102 H -0.14 0.07 0.09 -0.55 8.42 7.89 1sx5A1 LYS 102 HA -0.30 0.08 0.16 -0.75 4.32 3.51 1sx5A1 LYS 102 HB2 -0.47 -0.03 0.03 -0.04 1.87 1.35 1sx5A1 LYS 102 HB3 -1.01 0.05 -0.19 -0.04 1.79 0.59 1sx5A1 LYS 102 HG2 -0.83 -0.15 -0.21 -0.04 1.46 0.24 1sx5A1 LYS 102 HG3 -0.60 -0.02 -0.03 -0.04 1.46 0.77 1sx5A1 LYS 102 HD2 -0.58 0.17 -0.19 -0.04 1.69 1.05 1sx5A1 LYS 102 HD3 -0.31 -0.01 -0.02 -0.04 1.68 1.30 1sx5A1 LYS 102 HE2 -0.16 -0.04 -0.00 -0.04 2.99 2.74 1sx5A1 LYS 102 HE3 -0.28 0.00 -0.06 -0.04 2.99 2.61 1sx5A1 ILE 103 H -0.03 0.74 0.33 -0.55 8.25 8.74 1sx5A1 ILE 103 HA -0.05 0.19 0.87 -0.75 4.18 4.44 1sx5A1 ILE 103 HB -0.34 -0.02 0.02 -0.04 1.89 1.51 1sx5A1 ILE 103 HG12 0.12 0.12 0.08 -0.04 1.49 1.76 1sx5A1 ILE 103 HG13 -0.03 -0.01 -0.28 -0.04 1.21 0.86 1sx5A1 ILE 103 HG23 -0.12 0.05 -0.26 -0.04 0.93 0.56 1sx5A1 ILE 103 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 1sx5A1 LYS 104 H -0.17 0.30 0.21 -0.55 8.42 8.20 1sx5A1 LYS 104 HA 0.28 0.27 0.59 -0.75 4.32 4.70 1sx5A1 PHE 105 H 0.39 0.21 0.14 -0.55 8.34 8.52 1sx5A1 PHE 105 HA 0.08 0.21 0.90 -0.75 4.62 5.06 1sx5A1 PHE 105 HB2 0.14 -0.02 -0.10 -0.04 3.15 3.13 1sx5A1 PHE 105 HB3 0.09 0.08 -0.13 -0.04 3.06 3.05 1sx5A1 PHE 105 HD2 -0.01 0.00 -0.24 -0.04 7.28 6.99 1sx5A1 PHE 105 HE2 -0.56 0.08 -0.23 -0.04 7.38 6.63 1sx5A1 PHE 105 HZ -0.04 0.02 -0.36 -0.04 7.32 6.90 1sx5A1 THR 106 H 0.21 0.20 0.16 -0.55 8.28 8.31 1sx5A1 THR 106 HA 0.09 0.20 0.82 -0.75 4.39 4.75 1sx5A1 THR 106 HB 0.06 -0.06 0.01 -0.04 4.32 4.29 1sx5A1 THR 106 HG23 0.07 0.02 -0.02 -0.04 1.22 1.25 1sx5A1 LEU 107 H 0.02 0.75 0.12 -0.55 8.37 8.72 1sx5A1 LEU 107 HA 0.10 0.15 0.68 -0.75 4.35 4.53 1sx5A1 LEU 107 HB2 -0.04 0.03 -0.12 -0.04 1.64 1.48 1sx5A1 LEU 107 HB3 0.06 -0.03 0.04 -0.04 1.64 1.67 1sx5A1 LEU 107 HG 0.13 0.01 -0.38 -0.04 1.64 1.36 1sx5A1 LEU 107 HD13 0.09 0.01 -0.26 -0.04 0.93 0.73 1sx5A1 LEU 107 HD23 0.13 0.00 -0.27 -0.04 0.89 0.72 1sx5A1 GLY 108 H 0.03 0.01 -0.32 -0.55 8.43 7.60 1sx5A1 GLY 108 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1sx5A1 GLY 108 HA3 0.03 0.19 0.64 -0.51 4.01 4.36 1sx5A1 GLY 109 H -0.13 0.08 0.15 -0.55 8.43 7.98 1sx5A1 GLY 109 HA2 -0.25 0.37 0.46 -0.51 4.01 4.07 1sx5A1 GLY 109 HA3 -0.28 -0.05 0.39 -0.51 4.01 3.55 1sx5A1 TYR 110 H -0.55 0.58 0.29 -0.55 8.29 8.05 1sx5A1 TYR 110 HA -0.27 0.16 0.79 -0.75 4.56 4.48 1sx5A1 TYR 110 HB2 0.16 0.24 0.16 -0.04 3.06 3.58 1sx5A1 TYR 110 HB3 -0.22 -0.08 0.00 -0.04 2.98 2.64 1sx5A1 TYR 110 HD2 -0.03 -0.02 -0.41 -0.04 7.15 6.66 1sx5A1 TYR 110 HE2 0.19 -0.02 -0.21 -0.04 6.85 6.78 1sx5A1 THR 111 H -0.35 0.01 -0.03 -0.55 8.28 7.36 1sx5A1 THR 111 HA -0.09 0.40 1.06 -0.75 4.39 5.00 1sx5A1 THR 111 HB -0.10 0.03 0.15 -0.04 4.32 4.37 1sx5A1 THR 111 HG23 -0.21 0.02 -0.15 -0.04 1.22 0.84 1sx5A1 SER 112 H -0.42 0.01 -0.27 -0.55 8.46 7.23 1sx5A1 SER 112 HA -0.17 0.24 0.76 -0.75 4.49 4.56 1sx5A1 SER 112 HB2 -0.13 0.18 0.04 -0.04 3.95 4.01 1sx5A1 SER 112 HB3 -0.22 -0.01 0.02 -0.04 3.93 3.68 1sx5A1 PHE 113 H -0.63 0.19 0.11 -0.55 8.34 7.45 1sx5A1 PHE 113 HA -0.11 0.36 0.36 -0.75 4.62 4.47 1sx5A1 PHE 113 HB2 -0.04 -0.04 -0.01 -0.04 3.15 3.03 1sx5A1 PHE 113 HB3 -0.00 0.23 -0.00 -0.04 3.06 3.25 1sx5A1 PHE 113 HD2 -0.35 0.12 -0.14 -0.04 7.28 6.86 1sx5A1 PHE 113 HE2 -0.33 -0.02 -0.00 -0.04 7.38 6.99 1sx5A1 PHE 113 HZ -0.95 0.01 -0.00 -0.04 7.32 6.34 1sx5A1 ILE 114 H -0.80 0.03 -0.42 -0.55 8.25 6.50 1sx5A1 ILE 114 HA -0.84 0.12 0.48 -0.75 4.18 3.19 1sx5A1 ILE 114 HB -0.30 0.01 0.03 -0.04 1.89 1.59 1sx5A1 ILE 114 HG12 -0.34 -0.18 -0.24 -0.04 1.49 0.69 1sx5A1 ILE 114 HG13 -0.19 0.14 -0.41 -0.04 1.21 0.72 1sx5A1 ILE 114 HG23 -0.44 -0.02 -0.07 -0.04 0.93 0.36 1sx5A1 ILE 114 HD13 -0.08 0.05 -0.15 -0.04 0.88 0.67 1sx5A1 ARG 115 H -0.23 0.33 -0.45 -0.55 8.46 7.56 1sx5A1 ARG 115 HA -0.07 0.23 0.94 -0.75 4.34 4.68 1sx5A1 ARG 115 HB2 -0.08 0.06 -0.09 -0.04 1.90 1.75 1sx5A1 ARG 115 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.79 1sx5A1 ARG 115 HG2 -0.04 0.03 -0.13 -0.04 1.67 1.50 1sx5A1 ARG 115 HG3 -0.09 -0.04 -0.16 -0.04 1.67 1.34 1sx5A1 ARG 115 HD2 -0.01 -0.12 0.08 -0.04 3.22 3.13 1sx5A1 ARG 115 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 1sx5A1 ASN 116 H -0.10 0.25 -0.23 -0.55 8.53 7.90 1sx5A1 ASN 116 HA 0.01 0.10 0.74 -0.75 4.76 4.87 1sx5A1 ASN 116 HB2 -0.02 0.13 -0.17 -0.04 2.88 2.78 1sx5A1 ASN 116 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.73 1sx5A1 ASN 116 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1sx5A1 ASN 116 HD22 -0.00 0.08 -0.02 -0.04 7.74 7.75 1sx5A1 ASN 117 H 0.07 0.20 0.03 -0.55 8.53 8.28 1sx5A1 ASN 117 HA 0.20 0.14 0.39 -0.75 4.76 4.73 1sx5A1 ASN 117 HB2 0.12 0.08 0.12 -0.04 2.88 3.16 1sx5A1 ASN 117 HB3 0.11 0.02 0.06 -0.04 2.79 2.94 1sx5A1 ASN 117 HD21 0.13 0.00 -0.04 -0.04 7.03 7.07 1sx5A1 ASN 117 HD22 0.11 0.06 -0.06 -0.04 7.74 7.81 1sx5A1 THR 118 H 0.09 0.05 -0.39 -0.55 8.28 7.49 1sx5A1 THR 118 HA 0.17 0.27 1.04 -0.75 4.39 5.11 1sx5A1 THR 118 HB 0.09 0.06 0.11 -0.04 4.32 4.54 1sx5A1 THR 118 HG23 0.10 -0.02 -0.18 -0.04 1.22 1.08 1sx5A1 LYS 119 H 0.11 0.50 -0.12 -0.55 8.42 8.35 1sx5A1 LYS 119 HA 0.04 0.09 0.63 -0.75 4.32 4.32 1sx5A1 LYS 119 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.83 1sx5A1 LYS 119 HB3 0.02 0.14 -0.02 -0.04 1.79 1.89 1sx5A1 LYS 119 HG2 -0.07 0.03 -0.02 -0.04 1.46 1.37 1sx5A1 LYS 119 HG3 -0.03 -0.02 -0.35 -0.04 1.46 1.02 1sx5A1 LYS 119 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1sx5A1 LYS 119 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 1sx5A1 LYS 119 HE2 -0.07 -0.06 -0.03 -0.04 2.99 2.78 1sx5A1 LYS 119 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1sx5A1 ASN 120 H -0.06 0.19 0.19 -0.55 8.53 8.30 1sx5A1 ASN 120 HA -0.66 0.10 0.36 -0.75 4.76 3.80 1sx5A1 ASN 120 HB2 0.05 -0.02 -0.04 -0.04 2.88 2.83 1sx5A1 ASN 120 HB3 -0.04 0.05 0.35 -0.04 2.79 3.12 1sx5A1 ASN 120 HD21 -0.11 -0.08 0.06 -0.04 7.03 6.86 1sx5A1 ASN 120 HD22 -0.27 0.53 0.21 -0.04 7.74 8.17 1sx5A1 ILE 121 H 0.17 0.28 -0.26 -0.55 8.25 7.89 1sx5A1 ILE 121 HA 0.17 0.36 0.90 -0.75 4.18 4.85 1sx5A1 ILE 121 HB 0.07 -0.05 -0.26 -0.04 1.89 1.61 1sx5A1 ILE 121 HG12 0.29 0.05 -0.05 -0.04 1.49 1.74 1sx5A1 ILE 121 HG13 0.07 0.09 -0.03 -0.04 1.21 1.30 1sx5A1 ILE 121 HG23 0.25 -0.02 -0.33 -0.04 0.93 0.78 1sx5A1 ILE 121 HD13 -0.12 -0.05 -0.08 -0.04 0.88 0.60 1sx5A1 VAL 122 H 0.15 0.51 0.22 -0.55 8.24 8.57 1sx5A1 VAL 122 HA 0.01 0.01 0.30 -0.75 4.13 3.70 1sx5A1 VAL 122 HB -0.11 -0.05 -0.02 -0.04 2.12 1.89 1sx5A1 VAL 122 HG13 0.03 0.06 -0.20 -0.04 0.97 0.82 1sx5A1 VAL 122 HG23 0.27 0.02 -0.03 -0.04 0.95 1.17 1sx5A1 TYR 123 H 0.39 0.16 -0.07 -0.55 8.29 8.22 1sx5A1 TYR 123 HA 0.02 0.18 0.77 -0.75 4.56 4.78 1sx5A1 TYR 123 HB2 -0.24 -0.06 -0.06 -0.04 3.06 2.66 1sx5A1 TYR 123 HB3 -0.20 0.06 0.00 -0.04 2.98 2.80 1sx5A1 TYR 123 HD2 -0.10 -0.03 -0.07 -0.04 7.15 6.91 1sx5A1 TYR 123 HE2 -0.08 -0.02 -0.08 -0.04 6.85 6.63 1sx5A1 PRO 124 HA 0.22 0.25 0.47 -0.51 4.44 4.87 1sx5A1 PRO 124 HB2 0.11 -0.04 0.00 -0.04 2.28 2.31 1sx5A1 PRO 124 HB3 0.13 -0.01 0.01 -0.04 2.02 2.11 1sx5A1 PRO 124 HG2 0.08 0.03 0.03 -0.04 2.03 2.13 1sx5A1 PRO 124 HG3 0.10 0.05 0.02 -0.04 2.03 2.16 1sx5A1 PRO 124 HD2 0.15 0.09 0.15 -0.04 3.68 4.04 1sx5A1 PRO 124 HD3 0.11 0.18 0.15 -0.04 3.65 4.05 1sx5A1 PHE 125 H 0.40 0.69 0.37 -0.55 8.34 9.25 1sx5A1 PHE 125 HA 0.38 0.04 0.31 -0.75 4.62 4.59 1sx5A1 PHE 125 HB2 0.23 0.09 0.15 -0.04 3.15 3.58 1sx5A1 PHE 125 HB3 0.18 -0.08 0.15 -0.04 3.06 3.26 1sx5A1 PHE 125 HD2 0.10 -0.02 -0.10 -0.04 7.28 7.23 1sx5A1 PHE 125 HE2 -0.10 -0.04 -0.09 -0.04 7.38 7.12 1sx5A1 PHE 125 HZ -0.02 -0.06 -0.08 -0.04 7.32 7.11 1sx5A1 ASP 126 H 0.25 0.04 -0.21 -0.55 8.40 7.93 1sx5A1 ASP 126 HA 0.02 0.17 0.37 -0.75 4.63 4.45 1sx5A1 ASP 126 HB2 0.07 0.03 0.12 -0.04 2.71 2.89 1sx5A1 ASP 126 HB3 0.15 -0.03 0.06 -0.04 2.70 2.85 1sx5A1 GLN 127 H 0.04 0.53 -0.51 -0.55 8.47 7.99 1sx5A1 GLN 127 HA -0.11 0.09 0.68 -0.75 4.36 4.27 1sx5A1 GLN 127 HB2 -0.26 0.13 -0.01 -0.04 2.15 1.97 1sx5A1 GLN 127 HB3 -0.35 0.11 0.15 -0.04 2.02 1.89 1sx5A1 GLN 127 HG2 -0.08 -0.02 -0.06 -0.04 2.40 2.19 1sx5A1 GLN 127 HG3 -0.01 -0.11 -0.12 -0.04 2.39 2.11 1sx5A1 GLN 127 HE21 0.05 -0.01 0.01 -0.04 6.97 6.98 1sx5A1 GLN 127 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.59 1sx5A1 TYR 128 H 0.03 0.44 -0.14 -0.55 8.29 8.08 1sx5A1 TYR 128 HA -0.21 0.13 0.84 -0.75 4.56 4.56 1sx5A1 TYR 128 HB2 -0.29 0.11 0.11 -0.04 3.06 2.94 1sx5A1 TYR 128 HB3 -0.56 -0.06 -0.02 -0.04 2.98 2.30 1sx5A1 TYR 128 HD2 -0.16 0.04 -0.26 -0.04 7.15 6.73 1sx5A1 TYR 128 HE2 0.01 0.12 -0.19 -0.04 6.85 6.75 1sx5A1 ILE 129 H -0.10 0.52 0.18 -0.55 8.25 8.29 1sx5A1 ILE 129 HA -0.02 0.26 1.09 -0.75 4.18 4.76 1sx5A1 ILE 129 HB 0.01 -0.10 0.13 -0.04 1.89 1.88 1sx5A1 ILE 129 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 1sx5A1 ILE 129 HG13 -0.07 -0.05 0.02 -0.04 1.21 1.07 1sx5A1 ILE 129 HG23 -0.02 0.05 0.03 -0.04 0.93 0.95 1sx5A1 ILE 129 HD13 -0.09 0.01 -0.20 -0.04 0.88 0.56 1sx5A1 ALA 130 H -0.25 0.36 0.18 -0.55 8.40 8.14 1sx5A1 ALA 130 HA 0.06 0.08 0.68 -0.75 4.34 4.41 1sx5A1 ALA 130 HB3 -0.25 0.00 -0.04 -0.04 1.41 1.08 1sx5A1 HIS 131 H 0.23 0.18 0.13 -0.55 8.41 8.41 1sx5A1 HIS 131 HA -0.04 0.24 0.93 -0.75 4.63 5.01 1sx5A1 HIS 131 HB2 0.21 -0.14 0.17 -0.04 3.26 3.46 1sx5A1 HIS 131 HB3 0.23 0.05 0.02 -0.04 3.20 3.46 1sx5A1 HIS 131 HD2 0.07 -0.04 -0.26 -0.04 6.97 6.70 1sx5A1 HIS 131 HE1 -0.36 0.04 -0.06 -0.04 7.75 7.33 1sx5A1 TRP 132 H 0.12 0.99 0.38 -0.55 7.97 8.91 1sx5A1 TRP 132 HA 0.04 0.10 0.94 -0.75 4.62 4.96 1sx5A1 TRP 132 HB2 -0.00 0.04 0.07 -0.04 3.23 3.29 1sx5A1 TRP 132 HB3 -0.01 0.02 -0.10 -0.04 3.23 3.10 1sx5A1 TRP 132 HD1 0.04 -0.02 -0.40 -0.04 7.22 6.80 1sx5A1 TRP 132 HE1 0.02 0.02 -0.09 -0.04 10.20 10.11 1sx5A1 TRP 132 HE3 -0.07 0.02 -0.15 -0.04 7.59 7.34 1sx5A1 TRP 132 HZ2 -0.05 0.01 -0.06 -0.04 7.44 7.30 1sx5A1 TRP 132 HZ3 -0.17 0.04 -0.18 -0.04 7.13 6.78 1sx5A1 TRP 132 HH2 -0.17 -0.09 -0.11 -0.04 7.19 6.79 1sx5A1 ILE 133 H 0.18 0.77 0.34 -0.55 8.25 8.99 1sx5A1 ILE 133 HA 0.12 0.31 1.01 -0.75 4.18 4.86 1sx5A1 ILE 133 HB 0.12 -0.01 0.04 -0.04 1.89 2.00 1sx5A1 ILE 133 HG12 0.14 -0.11 -0.21 -0.04 1.49 1.27 1sx5A1 ILE 133 HG13 0.09 -0.01 -0.13 -0.04 1.21 1.12 1sx5A1 ILE 133 HG23 -0.15 -0.01 -0.34 -0.04 0.93 0.39 1sx5A1 ILE 133 HD13 0.15 0.03 -0.09 -0.04 0.88 0.93 1sx5A1 ILE 134 H 0.01 0.55 0.22 -0.55 8.25 8.49 1sx5A1 ILE 134 HA -0.25 0.31 0.97 -0.75 4.18 4.46 1sx5A1 ILE 134 HB 0.03 -0.08 0.16 -0.04 1.89 1.96 1sx5A1 ILE 134 HG12 -0.07 0.05 -0.03 -0.04 1.49 1.39 1sx5A1 ILE 134 HG13 0.05 -0.10 -0.19 -0.04 1.21 0.93 1sx5A1 ILE 134 HG23 -0.21 0.01 -0.11 -0.04 0.93 0.58 1sx5A1 ILE 134 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 1sx5A1 GLY 135 H -1.23 0.45 0.14 -0.55 8.43 7.24 1sx5A1 GLY 135 HA2 -0.59 0.25 0.94 -0.51 4.01 4.09 1sx5A1 GLY 135 HA3 -1.84 -0.05 0.22 -0.51 4.01 1.83 1sx5A1 TYR 136 H 0.12 0.61 0.43 -0.55 8.29 8.90 1sx5A1 TYR 136 HA -0.18 0.34 1.14 -0.75 4.56 5.11 1sx5A1 TYR 136 HB2 0.03 -0.05 0.15 -0.04 3.06 3.15 1sx5A1 TYR 136 HB3 -0.47 0.01 -0.03 -0.04 2.98 2.44 1sx5A1 TYR 136 HD2 -0.36 0.03 -0.11 -0.04 7.15 6.67 1sx5A1 TYR 136 HE2 -0.06 0.01 -0.13 -0.04 6.85 6.63 1sx5A1 VAL 137 H 0.02 0.63 0.37 -0.55 8.24 8.71 1sx5A1 VAL 137 HA 0.11 0.30 0.95 -0.75 4.13 4.75 1sx5A1 VAL 137 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1sx5A1 VAL 137 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.69 1sx5A1 VAL 137 HG23 0.22 -0.01 -0.26 -0.04 0.95 0.86 1sx5A1 TYR 138 H -0.15 0.37 0.36 -0.55 8.29 8.32 1sx5A1 TYR 138 HA 0.04 0.28 0.64 -0.75 4.56 4.76 1sx5A1 TYR 138 HB2 0.19 0.05 0.01 -0.04 3.06 3.28 1sx5A1 TYR 138 HB3 0.09 -0.00 -0.17 -0.04 2.98 2.86 1sx5A1 TYR 138 HD2 0.25 0.09 -0.27 -0.04 7.15 7.18 1sx5A1 TYR 138 HE2 0.11 -0.01 -0.16 -0.04 6.85 6.75 1sx5A1 THR 139 H 0.21 0.80 0.26 -0.55 8.28 9.01 1sx5A1 THR 139 HA 0.00 0.15 0.99 -0.75 4.39 4.78 1sx5A1 THR 139 HB 0.10 -0.00 -0.00 -0.04 4.32 4.37 1sx5A1 THR 139 HG23 0.06 0.06 -0.27 -0.04 1.22 1.03 1sx5A1 ARG 140 H 0.13 0.43 0.30 -0.55 8.46 8.76 1sx5A1 ARG 140 HA 0.32 0.15 0.47 -0.75 4.34 4.53 1sx5A1 VAL 141 H 0.13 0.49 0.05 -0.55 8.24 8.36 1sx5A1 VAL 141 HA 0.05 0.06 0.58 -0.75 4.13 4.06 1sx5A1 VAL 141 HB 0.03 -0.06 -0.27 -0.04 2.12 1.78 1sx5A1 VAL 141 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 1sx5A1 VAL 141 HG23 0.04 0.03 -0.31 -0.04 0.95 0.67 1sx5A1 ALA 142 H 0.03 0.10 0.04 -0.55 8.40 8.02 1sx5A1 ALA 142 HA 0.02 -0.04 0.43 -0.75 4.34 3.99 1sx5A1 ALA 142 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1sx5A1 THR 143 H 0.01 -0.01 0.18 -0.55 8.28 7.91 1sx5A1 THR 143 HA -0.00 0.14 0.42 -0.75 4.39 4.19 1sx5A1 THR 143 HB 0.00 -0.09 0.14 -0.04 4.32 4.33 1sx5A1 THR 143 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1sx5A1 ARG 144 H -0.00 0.17 0.18 -0.55 8.46 8.25 1sx5A1 ARG 144 HA 0.01 0.22 0.86 -0.75 4.34 4.67 1sx5A1 LYS 145 H 0.01 0.24 0.09 -0.55 8.42 8.20 1sx5A1 LYS 145 HA 0.02 0.08 0.55 -0.75 4.32 4.21 1sx5A1 SER 146 H 0.04 -0.07 -0.15 -0.55 8.46 7.73 1sx5A1 SER 146 HA 0.05 0.13 0.51 -0.75 4.49 4.41 1sx5A1 SER 146 HB2 0.13 0.08 0.11 -0.04 3.95 4.22 1sx5A1 SER 146 HB3 0.05 0.04 -0.12 -0.04 3.93 3.85 1sx5A1 SER 147 H 0.05 0.10 0.32 -0.55 8.46 8.38 1sx5A1 SER 147 HA 0.08 0.23 0.70 -0.75 4.49 4.74 1sx5A1 SER 147 HB2 0.03 0.12 0.22 -0.04 3.95 4.27 1sx5A1 SER 147 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 1sx5A1 LEU 148 H 0.05 -0.06 -0.15 -0.55 8.37 7.66 1sx5A1 LEU 148 HA 0.05 0.26 0.77 -0.75 4.35 4.68 1sx5A1 LEU 148 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 1sx5A1 LEU 148 HB3 0.02 0.01 0.16 -0.04 1.64 1.79 1sx5A1 LEU 148 HG 0.03 -0.06 -0.12 -0.04 1.64 1.45 1sx5A1 LEU 148 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1sx5A1 LEU 148 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1sx5A1 LYS 149 H 0.08 0.28 -0.49 -0.55 8.42 7.72 1sx5A1 LYS 149 HA -0.05 0.13 0.88 -0.75 4.32 4.52 1sx5A1 LYS 149 HB2 -0.10 -0.10 -0.10 -0.04 1.87 1.53 1sx5A1 LYS 149 HB3 -0.32 0.15 -0.04 -0.04 1.79 1.54 1sx5A1 THR 150 H -0.16 0.04 0.17 -0.55 8.28 7.78 1sx5A1 THR 150 HA -0.09 0.34 1.02 -0.75 4.39 4.91 1sx5A1 THR 150 HB -0.40 0.02 0.15 -0.04 4.32 4.06 1sx5A1 THR 150 HG23 -0.44 -0.02 -0.05 -0.04 1.22 0.67 1sx5A1 TYR 151 H 0.03 0.58 0.38 -0.55 8.29 8.73 1sx5A1 TYR 151 HA -0.07 0.12 0.80 -0.75 4.56 4.66 1sx5A1 TYR 151 HB2 -0.06 0.01 -0.03 -0.04 3.06 2.93 1sx5A1 TYR 151 HB3 -0.04 -0.02 0.01 -0.04 2.98 2.89 1sx5A1 TYR 151 HD2 -0.05 -0.03 -0.17 -0.04 7.15 6.86 1sx5A1 TYR 151 HE2 -0.03 0.06 -0.02 -0.04 6.85 6.82 1sx5A1 ASN 152 H 0.07 0.14 0.16 -0.55 8.53 8.35 1sx5A1 ASN 152 HA 0.01 0.28 0.86 -0.75 4.76 5.15 1sx5A1 ILE 153 H 0.02 0.26 0.20 -0.55 8.25 8.17 1sx5A1 ILE 153 HA 0.03 0.12 0.39 -0.75 4.18 3.96 1sx5A1 ILE 153 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 1sx5A1 ILE 153 HG12 0.02 0.02 0.04 -0.04 1.49 1.53 1sx5A1 ILE 153 HG13 0.02 0.11 0.19 -0.04 1.21 1.50 1sx5A1 ILE 153 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 1sx5A1 ILE 153 HD13 0.02 0.00 0.05 -0.04 0.88 0.91 1sx5A1 ASN 154 H 0.02 0.08 -0.20 -0.55 8.53 7.88 1sx5A1 ASN 154 HA 0.02 0.13 0.44 -0.75 4.76 4.60 1sx5A1 ASN 154 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1sx5A1 ASN 154 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1sx5A1 ASN 154 HD21 0.00 0.01 -0.01 -0.04 7.03 7.00 1sx5A1 ASN 154 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1sx5A1 GLU 155 H 0.05 0.46 -0.59 -0.55 8.60 7.97 1sx5A1 GLU 155 HA 0.05 0.22 0.88 -0.75 4.29 4.70 1sx5A1 GLU 155 HB2 0.26 0.06 0.02 -0.04 2.09 2.39 1sx5A1 GLU 155 HB3 0.22 0.03 0.10 -0.04 1.99 2.30 1sx5A1 GLU 155 HG2 0.06 0.08 -0.16 -0.04 2.34 2.28 1sx5A1 GLU 155 HG3 0.06 -0.15 -0.15 -0.04 2.34 2.06 1sx5A1 LEU 156 H 0.02 0.44 -0.13 -0.55 8.37 8.15 1sx5A1 LEU 156 HA -0.03 0.03 0.29 -0.75 4.35 3.88 1sx5A1 LEU 156 HB2 0.01 0.08 0.15 -0.04 1.64 1.84 1sx5A1 LEU 156 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1sx5A1 LEU 156 HG 0.02 0.01 0.11 -0.04 1.64 1.74 1sx5A1 LEU 156 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1sx5A1 LEU 156 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1sx5A1 ASN 157 H -0.01 0.09 -0.19 -0.55 8.53 7.88 1sx5A1 ASN 157 HA -0.05 0.27 0.84 -0.75 4.76 5.07 1sx5A1 ASN 157 HB2 -0.02 0.03 0.18 -0.04 2.88 3.03 1sx5A1 ASN 157 HB3 -0.01 0.02 0.06 -0.04 2.79 2.81 1sx5A1 ASN 157 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1sx5A1 ASN 157 HD22 -0.01 0.02 0.01 -0.04 7.74 7.71 1sx5A1 GLU 158 H -0.05 0.76 -0.29 -0.55 8.60 8.48 1sx5A1 GLU 158 HA -0.02 0.10 0.71 -0.75 4.29 4.33 1sx5A1 GLU 158 HB2 0.08 0.10 0.06 -0.04 2.09 2.30 1sx5A1 GLU 158 HB3 0.07 -0.06 0.14 -0.04 1.99 2.10 1sx5A1 GLU 158 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.30 1sx5A1 GLU 158 HG3 0.02 -0.07 -0.11 -0.04 2.34 2.13 1sx5A1 ILE 159 H -0.18 0.27 -0.17 -0.55 8.25 7.61 1sx5A1 ILE 159 HA -0.61 0.12 0.62 -0.75 4.18 3.55 1sx5A1 ILE 159 HB -0.25 0.04 0.15 -0.04 1.89 1.79 1sx5A1 ILE 159 HG12 -1.55 -0.02 -0.09 -0.04 1.49 -0.21 1sx5A1 ILE 159 HG13 -0.41 0.03 -0.08 -0.04 1.21 0.71 1sx5A1 ILE 159 HG23 -0.34 0.06 -0.01 -0.04 0.93 0.60 1sx5A1 ILE 159 HD13 -0.19 -0.03 -0.14 -0.04 0.88 0.48 1sx5A1 PRO 160 HA -0.11 0.06 0.51 -0.51 4.44 4.39 1sx5A1 PRO 160 HB2 -0.05 -0.02 -0.02 -0.04 2.28 2.15 1sx5A1 PRO 160 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 1sx5A1 PRO 160 HG2 -0.04 0.00 0.04 -0.04 2.03 1.99 1sx5A1 PRO 160 HG3 0.02 -0.14 -0.15 -0.04 2.03 1.72 1sx5A1 PRO 160 HD2 -0.28 0.10 0.24 -0.04 3.68 3.69 1sx5A1 PRO 160 HD3 -0.06 0.24 0.22 -0.04 3.65 4.01 1sx5A1 LYS 161 H -0.15 0.13 0.22 -0.55 8.42 8.07 1sx5A1 LYS 161 HA -0.16 0.25 1.00 -0.75 4.32 4.66 1sx5A1 LYS 161 HB2 -0.45 0.01 0.17 -0.04 1.87 1.56 1sx5A1 LYS 161 HB3 -0.87 -0.03 0.08 -0.04 1.79 0.92 1sx5A1 LYS 161 HG2 -0.20 0.07 -0.01 -0.04 1.46 1.27 1sx5A1 LYS 161 HG3 -0.21 0.09 -0.12 -0.04 1.46 1.18 1sx5A1 LYS 161 HD2 -0.47 -0.04 0.02 -0.04 1.69 1.16 1sx5A1 LYS 161 HD3 -0.38 0.05 -0.03 -0.04 1.68 1.28 1sx5A1 LYS 161 HE2 -0.13 0.05 -0.04 -0.04 2.99 2.84 1sx5A1 LYS 161 HE3 -0.09 -0.07 -0.06 -0.04 2.99 2.74 1sx5A1 PRO 162 HA -0.01 0.24 0.55 -0.51 4.44 4.71 1sx5A1 PRO 162 HB2 0.03 -0.06 0.14 -0.04 2.28 2.34 1sx5A1 PRO 162 HB3 -0.00 -0.06 -0.08 -0.04 2.02 1.83 1sx5A1 PRO 162 HG2 0.08 -0.05 -0.13 -0.04 2.03 1.89 1sx5A1 PRO 162 HG3 -0.01 0.18 -0.26 -0.04 2.03 1.91 1sx5A1 PRO 162 HD2 0.04 0.07 0.12 -0.04 3.68 3.87 1sx5A1 PRO 162 HD3 -0.04 0.22 0.18 -0.04 3.65 3.97 1sx5A1 TYR 163 H -0.30 0.27 -0.60 -0.55 8.29 7.11 1sx5A1 TYR 163 HA 0.15 0.20 0.65 -0.75 4.56 4.81 1sx5A1 TYR 163 HB2 0.21 -0.05 0.00 -0.04 3.06 3.19 1sx5A1 TYR 163 HB3 -0.09 0.05 -0.28 -0.04 2.98 2.62 1sx5A1 TYR 163 HD2 -0.03 -0.04 -0.31 -0.04 7.15 6.73 1sx5A1 TYR 163 HE2 -0.06 0.05 -0.04 -0.04 6.85 6.75 1sx5A1 LYS 164 H 0.34 0.52 0.29 -0.55 8.42 9.02 1sx5A1 LYS 164 HA 0.11 0.13 0.58 -0.75 4.32 4.39 1sx5A1 LYS 164 HB2 0.03 -0.05 0.14 -0.04 1.87 1.95 1sx5A1 LYS 164 HB3 0.00 0.13 -0.19 -0.04 1.79 1.69 1sx5A1 LYS 164 HG2 0.09 0.12 -0.15 -0.04 1.46 1.48 1sx5A1 LYS 164 HG3 0.07 -0.07 -0.27 -0.04 1.46 1.15 1sx5A1 LYS 164 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 1sx5A1 LYS 164 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 1sx5A1 LYS 164 HE2 0.04 0.08 -0.06 -0.04 2.99 3.00 1sx5A1 LYS 164 HE3 0.03 -0.08 -0.06 -0.04 2.99 2.84 1sx5A1 GLY 165 H 0.08 0.20 0.16 -0.55 8.43 8.32 1sx5A1 GLY 165 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 1sx5A1 GLY 165 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1sx5A1 VAL 166 H 0.10 0.06 -0.08 -0.55 8.24 7.77 1sx5A1 VAL 166 HA 0.01 0.28 0.77 -0.75 4.13 4.43 1sx5A1 VAL 166 HB -0.06 0.07 0.05 -0.04 2.12 2.13 1sx5A1 VAL 166 HG13 -0.41 -0.00 -0.11 -0.04 0.97 0.41 1sx5A1 VAL 166 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.85 1sx5A1 LYS 167 H -0.09 0.53 0.47 -0.55 8.42 8.77 1sx5A1 LYS 167 HA -0.17 0.18 0.83 -0.75 4.32 4.41 1sx5A1 LYS 167 HB2 -0.44 -0.10 0.02 -0.04 1.87 1.31 1sx5A1 LYS 167 HB3 -0.91 -0.01 0.02 -0.04 1.79 0.85 1sx5A1 LYS 167 HG2 -0.29 0.05 -0.14 -0.04 1.46 1.04 1sx5A1 LYS 167 HG3 -0.20 0.19 -0.32 -0.04 1.46 1.10 1sx5A1 LYS 167 HD2 -0.38 -0.06 -0.04 -0.04 1.69 1.16 1sx5A1 LYS 167 HD3 -1.04 -0.04 -0.05 -0.04 1.68 0.51 1sx5A1 LYS 167 HE2 -0.15 0.04 -0.04 -0.04 2.99 2.79 1sx5A1 LYS 167 HE3 -0.11 0.04 -0.03 -0.04 2.99 2.84 1sx5A1 VAL 168 H 0.06 0.24 0.18 -0.55 8.24 8.17 1sx5A1 VAL 168 HA -0.37 0.41 1.13 -0.75 4.13 4.54 1sx5A1 VAL 168 HB -0.42 0.01 -0.21 -0.04 2.12 1.46 1sx5A1 VAL 168 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1sx5A1 VAL 168 HG23 -0.74 0.01 -0.11 -0.04 0.95 0.07 1sx5A1 PHE 169 H -0.62 0.57 0.35 -0.55 8.34 8.09 1sx5A1 PHE 169 HA -0.05 0.19 0.61 -0.75 4.62 4.62 1sx5A1 PHE 169 HB2 -0.17 0.02 0.02 -0.04 3.15 2.98 1sx5A1 PHE 169 HB3 -0.16 0.02 -0.09 -0.04 3.06 2.79 1sx5A1 PHE 169 HD2 -0.04 0.02 -0.38 -0.04 7.28 6.83 1sx5A1 PHE 169 HE2 -0.27 0.01 -0.21 -0.04 7.38 6.87 1sx5A1 PHE 169 HZ -1.06 -0.01 -0.18 -0.04 7.32 6.03 1sx5A1 LEU 170 H 0.07 0.31 0.13 -0.55 8.37 8.34 1sx5A1 LEU 170 HA -0.06 0.30 0.98 -0.75 4.35 4.81 1sx5A1 LEU 170 HB2 -0.14 -0.00 -0.09 -0.04 1.64 1.37 1sx5A1 LEU 170 HB3 -0.21 -0.01 0.10 -0.04 1.64 1.48 1sx5A1 LEU 170 HG -0.13 0.03 -0.12 -0.04 1.64 1.38 1sx5A1 LEU 170 HD13 -0.25 0.00 -0.10 -0.04 0.93 0.54 1sx5A1 LEU 170 HD23 -0.84 -0.00 -0.32 -0.04 0.89 -0.31 1sx5A1 GLN 171 H 0.07 0.62 0.30 -0.55 8.47 8.91 1sx5A1 GLN 171 HA -0.19 0.14 0.77 -0.75 4.36 4.33 1sx5A1 GLN 171 HB2 -0.08 0.05 -0.33 -0.04 2.15 1.75 1sx5A1 GLN 171 HB3 0.02 -0.06 -0.09 -0.04 2.02 1.86 1sx5A1 GLN 171 HG2 -0.27 0.17 -0.01 -0.04 2.40 2.24 1sx5A1 GLN 171 HG3 -0.23 0.01 -0.02 -0.04 2.39 2.11 1sx5A1 GLN 171 HE21 -0.22 0.00 -0.02 -0.04 6.97 6.70 1sx5A1 GLN 171 HE22 -0.25 0.28 -0.03 -0.04 7.69 7.65 1sx5A1 ASP 172 H -0.20 0.18 0.17 -0.55 8.40 8.00 1sx5A1 ASP 172 HA 0.21 0.20 0.76 -0.75 4.63 5.04 1sx5A1 ASP 172 HB2 -0.49 -0.01 0.16 -0.04 2.71 2.33 1sx5A1 ASP 172 HB3 -0.05 -0.08 0.12 -0.04 2.70 2.64 1sx5A1 LYS 173 H 0.18 0.67 0.35 -0.55 8.42 9.07 1sx5A1 LYS 173 HA 0.01 0.07 0.29 -0.75 4.32 3.93 1sx5A1 LYS 173 HB2 0.18 0.04 -0.05 -0.04 1.87 2.00 1sx5A1 LYS 173 HB3 0.10 -0.03 0.11 -0.04 1.79 1.94 1sx5A1 LYS 173 HG2 -0.09 -0.01 -0.21 -0.04 1.46 1.11 1sx5A1 LYS 173 HG3 0.06 -0.01 -0.05 -0.04 1.46 1.41 1sx5A1 LYS 173 HD2 0.23 -0.02 -0.08 -0.04 1.69 1.78 1sx5A1 LYS 173 HD3 0.19 -0.03 -0.06 -0.04 1.68 1.73 1sx5A1 LYS 173 HE2 0.20 -0.04 -0.07 -0.04 2.99 3.04 1sx5A1 LYS 173 HE3 0.10 0.22 0.03 -0.04 2.99 3.30 1sx5A1 TRP 174 H 0.02 0.11 -0.09 -0.55 7.97 7.47 1sx5A1 TRP 174 HA -1.46 0.12 0.24 -0.75 4.62 2.77 1sx5A1 TRP 174 HB2 -0.38 -0.00 0.06 -0.04 3.23 2.87 1sx5A1 TRP 174 HB3 -0.44 0.04 0.09 -0.04 3.23 2.88 1sx5A1 TRP 174 HD1 0.05 0.02 0.06 -0.04 7.22 7.30 1sx5A1 TRP 174 HE1 0.07 0.07 0.03 -0.04 10.20 10.33 1sx5A1 TRP 174 HE3 0.11 0.00 -0.45 -0.04 7.59 7.21 1sx5A1 TRP 174 HZ2 0.05 0.06 -0.01 -0.04 7.44 7.50 1sx5A1 TRP 174 HZ3 0.13 0.23 -0.52 -0.04 7.13 6.93 1sx5A1 TRP 174 HH2 0.06 0.17 -0.16 -0.04 7.19 7.22 1sx5A1 VAL 175 H -0.81 0.07 -0.46 -0.55 8.24 6.50 1sx5A1 VAL 175 HA -0.88 0.08 0.37 -0.75 4.13 2.95 1sx5A1 VAL 175 HB -0.60 0.10 0.12 -0.04 2.12 1.70 1sx5A1 VAL 175 HG13 -0.44 0.04 -0.03 -0.04 0.97 0.51 1sx5A1 VAL 175 HG23 -1.74 -0.02 0.02 -0.04 0.95 -0.83 1sx5A1 ILE 176 H -0.20 0.32 -0.23 -0.55 8.25 7.59 1sx5A1 ILE 176 HA -0.20 0.21 0.82 -0.75 4.18 4.26 1sx5A1 ILE 176 HB 0.10 -0.10 0.06 -0.04 1.89 1.91 1sx5A1 ILE 176 HG12 -0.00 0.13 -0.09 -0.04 1.49 1.49 1sx5A1 ILE 176 HG13 0.08 0.07 -0.25 -0.04 1.21 1.06 1sx5A1 ILE 176 HG23 -0.20 -0.00 -0.12 -0.04 0.93 0.56 1sx5A1 ILE 176 HD13 0.23 -0.03 -0.15 -0.04 0.88 0.88 1sx5A1 ALA 177 H 0.01 0.25 -0.32 -0.55 8.40 7.80 1sx5A1 ALA 177 HA 0.17 -0.01 0.48 -0.75 4.34 4.23 1sx5A1 ALA 177 HB3 0.35 0.04 0.07 -0.04 1.41 1.83 1sx5A1 GLY 178 H 0.28 0.67 0.34 -0.55 8.43 9.17 1sx5A1 GLY 178 HA2 0.03 0.08 0.72 -0.51 4.01 4.33 1sx5A1 GLY 178 HA3 0.15 0.07 0.00 -0.51 4.01 3.72 1sx5A1 ASP 179 H 0.04 0.08 0.13 -0.55 8.40 8.10 1sx5A1 ASP 179 HA -0.27 0.27 0.76 -0.75 4.63 4.64 1sx5A1 ASP 179 HB2 -0.23 -0.05 0.09 -0.04 2.71 2.48 1sx5A1 ASP 179 HB3 -0.55 0.03 -0.06 -0.04 2.70 2.08 1sx5A1 LEU 180 H 0.25 0.12 -0.00 -0.55 8.37 8.18 1sx5A1 LEU 180 HA 0.26 0.27 1.03 -0.75 4.35 5.16 1sx5A1 LEU 180 HB2 0.14 0.02 0.05 -0.04 1.64 1.82 1sx5A1 LEU 180 HB3 0.16 0.05 0.05 -0.04 1.64 1.86 1sx5A1 LEU 180 HG 0.09 -0.19 -0.08 -0.04 1.64 1.42 1sx5A1 LEU 180 HD13 0.06 0.00 -0.00 -0.04 0.93 0.95 1sx5A1 LEU 180 HD23 0.14 0.06 -0.04 -0.04 0.89 1.01 1sx5A1 ALA 181 H 0.39 0.12 0.10 -0.55 8.40 8.47 1sx5A1 ALA 181 HA 0.27 0.07 0.40 -0.75 4.34 4.32 1sx5A1 ALA 181 HB3 0.38 0.02 0.06 -0.04 1.41 1.82 1sx5A1 GLY 182 H 0.08 0.91 0.04 -0.55 8.43 8.92 1sx5A1 GLY 182 HA2 0.08 0.13 0.54 -0.51 4.01 4.26 1sx5A1 GLY 182 HA3 0.05 0.04 0.07 -0.51 4.01 3.66 1sx5A1 SER 183 H 0.13 0.34 0.07 -0.55 8.46 8.45 1sx5A1 SER 183 HA 0.07 0.15 0.38 -0.75 4.49 4.33 1sx5A1 SER 183 HB2 0.04 -0.08 0.04 -0.04 3.95 3.91 1sx5A1 SER 183 HB3 0.05 0.20 -0.18 -0.04 3.93 3.96 1sx5A1 GLY 184 H 0.06 0.12 0.09 -0.55 8.43 8.15 1sx5A1 GLY 184 HA2 0.12 0.28 0.71 -0.51 4.01 4.61 1sx5A1 GLY 184 HA3 0.07 0.05 0.38 -0.51 4.01 4.00 1sx5A1 ASN 185 H 0.03 0.11 0.15 -0.55 8.53 8.28 1sx5A1 ASN 185 HA 0.01 0.16 0.33 -0.75 4.76 4.50 1sx5A1 ASN 185 HB2 0.00 0.08 0.10 -0.04 2.88 3.01 1sx5A1 ASN 185 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 1sx5A1 ASN 185 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1sx5A1 ASN 185 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1sx5A1 THR 186 H 0.01 -0.07 -0.51 -0.55 8.28 7.15 1sx5A1 THR 186 HA -0.05 0.32 0.89 -0.75 4.39 4.79 1sx5A1 THR 186 HB -0.04 0.03 0.08 -0.04 4.32 4.36 1sx5A1 THR 186 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 1sx5A1 THR 187 H -0.03 0.54 -0.45 -0.55 8.28 7.79 1sx5A1 THR 187 HA 0.01 0.21 0.32 -0.75 4.39 4.18 1sx5A1 THR 187 HB -1.30 -0.01 0.08 -0.04 4.32 3.05 1sx5A1 THR 187 HG23 -0.07 0.04 -0.01 -0.04 1.22 1.14 1sx5A1 ASN 188 H 0.04 0.02 -0.18 -0.55 8.53 7.87 1sx5A1 ASN 188 HA -0.11 0.24 0.72 -0.75 4.76 4.86 1sx5A1 ASN 188 HB2 0.02 -0.12 -0.17 -0.04 2.88 2.57 1sx5A1 ASN 188 HB3 -0.01 0.16 -0.20 -0.04 2.79 2.70 1sx5A1 ASN 188 HD21 -0.03 -0.03 -0.14 -0.04 7.03 6.78 1sx5A1 ASN 188 HD22 -0.07 0.28 -0.40 -0.04 7.74 7.51 1sx5A1 ILE 189 H -0.21 0.77 0.11 -0.55 8.25 8.37 1sx5A1 ILE 189 HA -1.47 0.08 0.45 -0.75 4.18 2.48 1sx5A1 ILE 189 HB -0.33 -0.01 -0.08 -0.04 1.89 1.43 1sx5A1 ILE 189 HG12 -1.64 0.01 -0.04 -0.04 1.49 -0.21 1sx5A1 ILE 189 HG13 -0.40 -0.02 -0.18 -0.04 1.21 0.57 1sx5A1 ILE 189 HG23 -0.73 0.01 -0.19 -0.04 0.93 -0.02 1sx5A1 ILE 189 HD13 -0.24 0.01 -0.09 -0.04 0.88 0.52 1sx5A1 GLY 190 H -0.28 0.25 0.06 -0.55 8.43 7.92 1sx5A1 GLY 190 HA2 0.06 0.07 0.83 -0.51 4.01 4.45 1sx5A1 GLY 190 HA3 0.11 0.33 0.19 -0.51 4.01 4.12 1sx5A1 SER 191 H 0.19 0.45 0.26 -0.55 8.46 8.81 1sx5A1 SER 191 HA 0.19 0.02 0.71 -0.75 4.49 4.66 1sx5A1 SER 191 HB2 0.45 0.13 0.14 -0.04 3.95 4.62 1sx5A1 SER 191 HB3 0.36 -0.06 0.04 -0.04 3.93 4.22 1sx5A1 ILE 192 H 0.08 0.57 0.12 -0.55 8.25 8.47 1sx5A1 ILE 192 HA 0.04 -0.04 0.48 -0.75 4.18 3.90 1sx5A1 ILE 192 HB -0.16 0.01 -0.08 -0.04 1.89 1.62 1sx5A1 ILE 192 HG12 -0.33 0.16 0.05 -0.04 1.49 1.32 1sx5A1 ILE 192 HG13 -0.60 -0.08 -0.29 -0.04 1.21 0.20 1sx5A1 ILE 192 HG23 -0.11 0.04 -0.11 -0.04 0.93 0.72 1sx5A1 ILE 192 HD13 -0.73 -0.00 -0.26 -0.04 0.88 -0.15 1sx5A1 HIS 193 H 0.09 0.18 0.07 -0.55 8.41 8.21 1sx5A1 HIS 193 HA 0.10 0.39 0.84 -0.75 4.63 5.21 1sx5A1 HIS 193 HB2 0.03 0.03 -0.03 -0.04 3.26 3.26 1sx5A1 HIS 193 HB3 -0.00 -0.06 0.19 -0.04 3.20 3.28 1sx5A1 HIS 193 HD2 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1sx5A1 HIS 193 HE1 -0.06 0.06 -0.18 -0.04 7.75 7.52 1sx5A1 ALA 194 H 0.10 0.68 0.22 -0.55 8.40 8.85 1sx5A1 ALA 194 HA -0.34 0.10 0.58 -0.75 4.34 3.92 1sx5A1 ALA 194 HB3 -0.25 0.01 -0.10 -0.04 1.41 1.02 1sx5A1 HIS 195 H -0.11 0.15 0.13 -0.55 8.41 8.03 1sx5A1 HIS 195 HA 0.09 0.24 0.55 -0.75 4.63 4.76 1sx5A1 HIS 195 HB2 0.01 -0.07 0.09 -0.04 3.26 3.25 1sx5A1 HIS 195 HB3 0.07 -0.03 0.05 -0.04 3.20 3.26 1sx5A1 HIS 195 HD2 0.01 0.41 -0.06 -0.04 6.97 7.28 1sx5A1 HIS 195 HE1 -0.04 0.03 0.01 -0.04 7.75 7.70 1sx5A1 TYR 196 H 0.35 0.27 0.10 -0.55 8.29 8.46 1sx5A1 TYR 196 HA 0.29 0.09 0.26 -0.75 4.56 4.45 1sx5A1 TYR 196 HB2 0.13 0.07 0.06 -0.04 3.06 3.27 1sx5A1 TYR 196 HB3 0.12 -0.02 0.10 -0.04 2.98 3.14 1sx5A1 TYR 196 HD2 0.19 -0.02 -0.16 -0.04 7.15 7.12 1sx5A1 TYR 196 HE2 0.18 0.03 -0.30 -0.04 6.85 6.71 1sx5A1 LYS 197 H 0.22 0.11 -0.24 -0.55 8.42 7.95 1sx5A1 LYS 197 HA -0.21 0.09 0.37 -0.75 4.32 3.81 1sx5A1 LYS 197 HB2 -0.03 0.06 0.03 -0.04 1.87 1.89 1sx5A1 LYS 197 HB3 0.08 0.04 0.06 -0.04 1.79 1.93 1sx5A1 ASP 198 H 0.01 0.34 -0.37 -0.55 8.40 7.83 1sx5A1 ASP 198 HA -0.15 0.06 0.32 -0.75 4.63 4.11 1sx5A1 ASP 198 HB2 -0.23 0.12 0.01 -0.04 2.71 2.57 1sx5A1 ASP 198 HB3 -0.26 0.11 0.01 -0.04 2.70 2.52 1sx5A1 PHE 199 H -0.08 0.32 -0.28 -0.55 8.34 7.76 1sx5A1 PHE 199 HA -0.44 0.06 0.39 -0.75 4.62 3.87 1sx5A1 PHE 199 HB2 -0.86 0.16 0.06 -0.04 3.15 2.47 1sx5A1 PHE 199 HB3 -1.93 -0.03 -0.15 -0.04 3.06 0.91 1sx5A1 PHE 199 HD2 -0.26 0.03 -0.22 -0.04 7.28 6.79 1sx5A1 PHE 199 HE2 0.13 0.05 -0.18 -0.04 7.38 7.35 1sx5A1 PHE 199 HZ 0.20 0.28 -0.12 -0.04 7.32 7.64 1sx5A1 VAL 200 H -0.44 0.40 -0.10 -0.55 8.24 7.55 1sx5A1 VAL 200 HA -0.29 0.01 0.38 -0.75 4.13 3.47 1sx5A1 VAL 200 HB -0.30 0.04 0.15 -0.04 2.12 1.97 1sx5A1 VAL 200 HG13 -0.16 -0.00 -0.10 -0.04 0.97 0.67 1sx5A1 VAL 200 HG23 -0.57 0.01 0.01 -0.04 0.95 0.35 1sx5A1 GLU 201 H -0.22 0.57 -0.18 -0.55 8.60 8.22 1sx5A1 GLU 201 HA -0.15 0.06 0.44 -0.75 4.29 3.89 1sx5A1 GLU 201 HB2 -0.15 0.01 0.06 -0.04 2.09 1.97 1sx5A1 GLU 201 HB3 -0.12 -0.03 0.03 -0.04 1.99 1.83 1sx5A1 GLU 201 HG2 -0.10 -0.01 0.01 -0.04 2.34 2.19 1sx5A1 GLU 201 HG3 -0.12 -0.00 0.03 -0.04 2.34 2.20 1sx5A1 GLY 202 H -0.27 0.26 -0.58 -0.55 8.43 7.29 1sx5A1 GLY 202 HA2 -0.30 0.01 0.20 -0.51 4.01 3.41 1sx5A1 GLY 202 HA3 -0.25 0.00 0.43 -0.51 4.01 3.69 1sx5A1 LYS 203 H -0.25 0.47 -0.01 -0.55 8.42 8.08 1sx5A1 LYS 203 HA -0.14 0.13 0.57 -0.75 4.32 4.13 1sx5A1 GLY 204 H -0.16 0.37 -0.02 -0.55 8.43 8.08 1sx5A1 GLY 204 HA2 -0.18 0.03 0.60 -0.51 4.01 3.95 1sx5A1 GLY 204 HA3 -0.14 0.34 0.41 -0.51 4.01 4.11 1sx5A1 ILE 205 H -0.12 0.26 0.17 -0.55 8.25 8.00 1sx5A1 ILE 205 HA -0.12 0.32 1.16 -0.75 4.18 4.78 1sx5A1 ILE 205 HB -0.31 -0.08 0.07 -0.04 1.89 1.53 1sx5A1 ILE 205 HG12 -0.31 -0.10 0.07 -0.04 1.49 1.11 1sx5A1 ILE 205 HG13 -0.57 0.14 0.15 -0.04 1.21 0.89 1sx5A1 ILE 205 HG23 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1sx5A1 ILE 205 HD13 -1.05 -0.02 -0.25 -0.04 0.88 -0.48 1sx5A1 PHE 206 H 0.03 0.17 0.10 -0.55 8.34 8.08 1sx5A1 PHE 206 HA 0.12 0.06 0.65 -0.75 4.62 4.70 1sx5A1 PHE 206 HB2 0.46 0.15 0.06 -0.04 3.15 3.78 1sx5A1 PHE 206 HB3 0.31 -0.11 0.03 -0.04 3.06 3.25 1sx5A1 PHE 206 HD2 0.16 0.07 -0.06 -0.04 7.28 7.42 1sx5A1 PHE 206 HE2 -0.07 0.07 -0.22 -0.04 7.38 7.13 1sx5A1 PHE 206 HZ -0.83 0.06 -0.12 -0.04 7.32 6.40 1sx5A1 ASP 207 H 0.31 0.07 0.17 -0.55 8.40 8.40 1sx5A1 ASP 207 HA 0.25 0.24 0.61 -0.75 4.63 4.98 1sx5A1 ASP 207 HB2 0.15 -0.07 0.09 -0.04 2.71 2.84 1sx5A1 ASP 207 HB3 0.13 0.01 0.06 -0.04 2.70 2.86 1sx5A1 SER 208 H 0.17 0.13 0.02 -0.55 8.46 8.24 1sx5A1 SER 208 HA -0.61 0.24 0.57 -0.75 4.49 3.95 1sx5A1 SER 208 HB2 -0.25 -0.02 0.13 -0.04 3.95 3.78 1sx5A1 SER 208 HB3 -0.06 0.22 -0.16 -0.04 3.93 3.89 1sx5A1 GLU 209 H -1.26 0.26 0.14 -0.55 8.60 7.20 1sx5A1 GLU 209 HA -0.75 0.09 0.43 -0.75 4.29 3.31 1sx5A1 GLU 209 HB2 -1.75 0.04 0.13 -0.04 2.09 0.47 1sx5A1 GLU 209 HB3 -0.51 0.05 0.12 -0.04 1.99 1.60 1sx5A1 GLU 209 HG2 -0.02 0.06 -0.10 -0.04 2.34 2.23 1sx5A1 GLU 209 HG3 -0.07 -0.06 0.08 -0.04 2.34 2.24 1sx5A1 ASP 210 H -0.24 0.11 -0.09 -0.55 8.40 7.63 1sx5A1 ASP 210 HA -0.02 0.15 0.43 -0.75 4.63 4.43 1sx5A1 ASP 210 HB2 -0.05 -0.06 0.03 -0.04 2.71 2.60 1sx5A1 ASP 210 HB3 0.00 0.08 -0.05 -0.04 2.70 2.70 1sx5A1 GLU 211 H -0.05 0.04 -0.39 -0.55 8.60 7.66 1sx5A1 GLU 211 HA 0.11 0.13 0.47 -0.75 4.29 4.25 1sx5A1 GLU 211 HB2 0.15 -0.00 0.08 -0.04 2.09 2.27 1sx5A1 GLU 211 HB3 0.23 -0.02 0.12 -0.04 1.99 2.27 1sx5A1 GLU 211 HG2 0.29 0.02 -0.12 -0.04 2.34 2.49 1sx5A1 GLU 211 HG3 0.39 0.06 0.02 -0.04 2.34 2.78 1sx5A1 PHE 212 H -0.03 0.40 -0.08 -0.55 8.34 8.07 1sx5A1 PHE 212 HA -1.81 0.04 0.43 -0.75 4.62 2.52 1sx5A1 PHE 212 HB2 -0.42 0.06 0.12 -0.04 3.15 2.87 1sx5A1 PHE 212 HB3 -0.14 0.02 0.22 -0.04 3.06 3.11 1sx5A1 PHE 212 HD2 -0.03 0.05 -0.00 -0.04 7.28 7.27 1sx5A1 PHE 212 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 1sx5A1 PHE 212 HZ -0.03 0.04 -0.12 -0.04 7.32 7.16 1sx5A1 LEU 213 H -0.04 0.54 -0.16 -0.55 8.37 8.17 1sx5A1 LEU 213 HA -0.51 0.05 0.46 -0.75 4.35 3.59 1sx5A1 LEU 213 HB2 0.00 0.03 0.13 -0.04 1.64 1.77 1sx5A1 LEU 213 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 1sx5A1 LEU 213 HG 0.26 0.00 0.03 -0.04 1.64 1.89 1sx5A1 LEU 213 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.02 1sx5A1 LEU 213 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1sx5A1 ASP 214 H -0.04 0.54 -0.11 -0.55 8.40 8.24 1sx5A1 ASP 214 HA 0.05 0.06 0.39 -0.75 4.63 4.38 1sx5A1 ASP 214 HB2 0.11 0.03 0.11 -0.04 2.71 2.92 1sx5A1 ASP 214 HB3 0.20 -0.01 0.11 -0.04 2.70 2.95 1sx5A1 TYR 215 H -0.19 0.59 -0.18 -0.55 8.29 7.97 1sx5A1 TYR 215 HA -0.52 0.01 0.36 -0.75 4.56 3.65 1sx5A1 TYR 215 HB2 -0.83 -0.01 0.07 -0.04 3.06 2.25 1sx5A1 TYR 215 HB3 -0.66 0.10 0.13 -0.04 2.98 2.51 1sx5A1 TYR 215 HD2 -1.68 0.02 -0.26 -0.04 7.15 5.19 1sx5A1 TYR 215 HE2 -0.96 -0.02 -0.30 -0.04 6.85 5.53 1sx5A1 TRP 216 H -0.15 0.59 -0.09 -0.55 7.97 7.77 1sx5A1 TRP 216 HA -0.13 0.06 0.58 -0.75 4.62 4.37 1sx5A1 TRP 216 HB2 -0.55 0.09 0.10 -0.04 3.23 2.83 1sx5A1 TRP 216 HB3 -0.21 -0.04 0.07 -0.04 3.23 3.01 1sx5A1 TRP 216 HD1 -0.64 0.10 0.04 -0.04 7.22 6.68 1sx5A1 TRP 216 HE1 0.30 0.26 0.03 -0.04 10.20 10.74 1sx5A1 TRP 216 HE3 -0.72 0.05 -0.00 -0.04 7.59 6.88 1sx5A1 TRP 216 HZ2 -0.05 0.04 -0.43 -0.04 7.44 6.96 1sx5A1 TRP 216 HZ3 -1.54 0.01 -0.16 -0.04 7.13 5.40 1sx5A1 TRP 216 HH2 -0.47 -0.11 -0.66 -0.04 7.19 5.91 1sx5A1 ARG 217 H -0.03 0.44 -0.36 -0.55 8.46 7.96 1sx5A1 ARG 217 HA 0.03 0.09 0.49 -0.75 4.34 4.20 1sx5A1 ARG 217 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 1sx5A1 ARG 217 HB3 0.02 -0.07 0.05 -0.04 1.80 1.76 1sx5A1 ARG 217 HG2 -0.05 0.05 -0.05 -0.04 1.67 1.58 1sx5A1 ARG 217 HG3 -0.07 -0.07 -0.01 -0.04 1.67 1.48 1sx5A1 ARG 217 HD2 -0.00 -0.10 -0.18 -0.04 3.22 2.90 1sx5A1 ARG 217 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1sx5A1 ASN 218 H -0.03 0.32 -0.37 -0.55 8.53 7.91 1sx5A1 ASN 218 HA -0.03 0.18 0.82 -0.75 4.76 4.97 1sx5A1 ASN 218 HB2 0.13 0.09 0.06 -0.04 2.88 3.12 1sx5A1 ASN 218 HB3 -0.03 -0.09 0.13 -0.04 2.79 2.76 1sx5A1 ASN 218 HD21 0.16 -0.08 -0.07 -0.04 7.03 7.00 1sx5A1 ASN 218 HD22 0.19 0.44 0.07 -0.04 7.74 8.39 1sx5A1 TYR 219 H -0.09 0.21 -0.30 -0.55 8.29 7.55 1sx5A1 TYR 219 HA -0.91 -0.01 0.50 -0.75 4.56 3.38 1sx5A1 TYR 219 HB2 -0.88 0.12 0.05 -0.04 3.06 2.31 1sx5A1 TYR 219 HB3 -0.52 0.04 0.09 -0.04 2.98 2.55 1sx5A1 TYR 219 HD2 -0.82 -0.04 -0.20 -0.04 7.15 6.05 1sx5A1 TYR 219 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1sx5A1 GLU 220 H -0.82 0.11 0.17 -0.55 8.60 7.52 1sx5A1 GLU 220 HA -0.17 0.15 0.50 -0.75 4.29 4.01 1sx5A1 GLU 220 HB2 -0.42 -0.04 -0.27 -0.04 2.09 1.32 1sx5A1 GLU 220 HB3 -0.21 -0.22 -0.08 -0.04 1.99 1.43 1sx5A1 GLU 220 HG2 -0.45 0.07 0.03 -0.04 2.34 1.96 1sx5A1 GLU 220 HG3 -0.27 0.33 0.02 -0.04 2.34 2.38 1sx5A1 ARG 221 H -0.04 0.10 0.12 -0.55 8.46 8.08 1sx5A1 ARG 221 HA 0.26 0.18 0.24 -0.75 4.34 4.26 1sx5A1 ARG 221 HB2 0.02 -0.06 0.09 -0.04 1.90 1.92 1sx5A1 ARG 221 HB3 0.08 -0.01 0.05 -0.04 1.80 1.88 1sx5A1 ARG 221 HG2 0.17 0.03 -0.00 -0.04 1.67 1.82 1sx5A1 ARG 221 HG3 0.13 0.06 0.04 -0.04 1.67 1.87 1sx5A1 ARG 221 HD2 0.01 -0.03 0.02 -0.04 3.22 3.19 1sx5A1 ARG 221 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1sx5A1 THR 222 H -0.10 0.09 -0.08 -0.55 8.28 7.64 1sx5A1 THR 222 HA -0.01 0.29 0.89 -0.75 4.39 4.81 1sx5A1 THR 222 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 1sx5A1 THR 222 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 1sx5A1 SER 223 H -0.03 0.20 0.13 -0.55 8.46 8.21 1sx5A1 SER 223 HA -0.10 0.17 0.33 -0.75 4.49 4.13 1sx5A1 SER 223 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.94 1sx5A1 SER 223 HB3 -0.04 0.07 0.00 -0.04 3.93 3.92 1sx5A1 GLN 224 H -0.05 0.04 -0.19 -0.55 8.47 7.73 1sx5A1 GLN 224 HA -0.05 0.13 0.37 -0.75 4.36 4.06 1sx5A1 LEU 225 H -0.09 -0.02 -0.22 -0.55 8.37 7.50 1sx5A1 LEU 225 HA -0.09 0.11 0.38 -0.75 4.35 3.99 1sx5A1 LEU 225 HB2 -0.12 -0.17 0.05 -0.04 1.64 1.36 1sx5A1 LEU 225 HB3 -0.12 0.09 0.08 -0.04 1.64 1.65 1sx5A1 LEU 225 HG -0.05 -0.08 0.02 -0.04 1.64 1.49 1sx5A1 LEU 225 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 1sx5A1 LEU 225 HD23 -0.05 0.04 0.01 -0.04 0.89 0.85 1sx5A1 ARG 226 H -0.18 0.25 -0.65 -0.55 8.46 7.32 1sx5A1 ARG 226 HA -0.37 0.12 0.69 -0.75 4.34 4.03 1sx5A1 ARG 226 HB2 -0.27 -0.01 -0.01 -0.04 1.90 1.57 1sx5A1 ARG 226 HB3 -0.40 0.03 -0.02 -0.04 1.80 1.37 1sx5A1 ARG 226 HG2 -0.72 -0.19 0.06 -0.04 1.67 0.78 1sx5A1 ARG 226 HG3 -0.44 0.03 -0.24 -0.04 1.67 0.97 1sx5A1 ARG 226 HD2 -0.86 0.07 0.14 -0.04 3.22 2.54 1sx5A1 ARG 226 HD3 -1.70 0.24 -0.01 -0.04 3.22 1.72 1sx5A1 ASN 227 H -0.12 0.37 -0.26 -0.55 8.53 7.97 1sx5A1 ASN 227 HA -0.08 0.00 0.34 -0.75 4.76 4.27 1sx5A1 ASP 228 H -0.09 0.16 -0.24 -0.55 8.40 7.68 1sx5A1 ASP 228 HA -0.02 0.18 0.71 -0.75 4.63 4.74 1sx5A1 LYS 229 H -0.16 0.38 -0.71 -0.55 8.42 7.38 1sx5A1 LYS 229 HA -0.21 0.17 0.83 -0.75 4.32 4.36 1sx5A1 LYS 229 HB2 -0.30 -0.03 -0.21 -0.04 1.87 1.29 1sx5A1 LYS 229 HB3 -0.62 -0.17 0.24 -0.04 1.79 1.20 1sx5A1 LYS 229 HG2 -1.17 -0.02 -0.02 -0.04 1.46 0.20 1sx5A1 LYS 229 HG3 -0.38 0.03 0.03 -0.04 1.46 1.10 1sx5A1 LYS 229 HD2 -0.35 -0.04 0.03 -0.04 1.69 1.28 1sx5A1 LYS 229 HD3 -0.79 0.07 0.12 -0.04 1.68 1.04 1sx5A1 LYS 229 HE2 -0.57 -0.03 0.02 -0.04 2.99 2.38 1sx5A1 LYS 229 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.89 1sx5A1 TYR 230 H -0.73 0.29 0.22 -0.55 8.29 7.53 1sx5A1 TYR 230 HA -0.15 0.07 0.40 -0.75 4.56 4.13 1sx5A1 TYR 230 HB2 -0.07 -0.20 -0.03 -0.04 3.06 2.71 1sx5A1 TYR 230 HB3 -0.22 0.24 -0.26 -0.04 2.98 2.70 1sx5A1 TYR 230 HD2 -0.91 -0.01 -0.31 -0.04 7.15 5.87 1sx5A1 TYR 230 HE2 -1.71 0.05 -0.10 -0.04 6.85 5.04 1sx5A1 ASN 231 H 0.07 -0.01 0.19 -0.55 8.53 8.23 1sx5A1 ASN 231 HA -0.11 0.25 0.89 -0.75 4.76 5.04 1sx5A1 ASN 231 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 1sx5A1 ASN 231 HB3 0.02 -0.02 0.07 -0.04 2.79 2.81 1sx5A1 ASN 231 HD21 -0.11 0.12 -0.40 -0.04 7.03 6.60 1sx5A1 ASN 231 HD22 -0.06 -0.06 -0.13 -0.04 7.74 7.44 1sx5A1 ASN 232 H 0.20 0.05 0.21 -0.55 8.53 8.45 1sx5A1 ASN 232 HA 0.22 0.33 0.59 -0.75 4.76 5.14 1sx5A1 ASN 232 HB2 0.06 -0.10 0.15 -0.04 2.88 2.95 1sx5A1 ASN 232 HB3 0.09 0.22 -0.08 -0.04 2.79 2.97 1sx5A1 ASN 232 HD21 0.05 0.06 -0.04 -0.04 7.03 7.05 1sx5A1 ASN 232 HD22 0.05 0.12 -0.13 -0.04 7.74 7.75 1sx5A1 ILE 233 H -0.01 0.20 0.15 -0.55 8.25 8.05 1sx5A1 ILE 233 HA 0.18 0.13 0.23 -0.75 4.18 3.96 1sx5A1 ILE 233 HB -0.32 0.03 0.06 -0.04 1.89 1.62 1sx5A1 ILE 233 HG12 -0.18 0.15 -0.05 -0.04 1.49 1.37 1sx5A1 ILE 233 HG13 0.05 -0.02 -0.07 -0.04 1.21 1.12 1sx5A1 ILE 233 HG23 -0.07 0.02 0.01 -0.04 0.93 0.85 1sx5A1 ILE 233 HD13 -0.07 -0.00 -0.04 -0.04 0.88 0.73 1sx5A1 SER 234 H 0.05 0.08 -0.09 -0.55 8.46 7.95 1sx5A1 SER 234 HA 0.05 0.14 0.44 -0.75 4.49 4.36 1sx5A1 SER 234 HB2 0.04 -0.05 0.06 -0.04 3.95 3.96 1sx5A1 SER 234 HB3 0.03 0.08 0.00 -0.04 3.93 4.00 1sx5A1 GLU 235 H 0.10 0.01 -0.18 -0.55 8.60 7.98 1sx5A1 GLU 235 HA 0.09 0.12 0.48 -0.75 4.29 4.23 1sx5A1 GLU 235 HB2 0.15 -0.16 0.22 -0.04 2.09 2.25 1sx5A1 GLU 235 HB3 0.12 0.22 0.13 -0.04 1.99 2.42 1sx5A1 GLU 235 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 1sx5A1 GLU 235 HG3 0.07 -0.09 0.06 -0.04 2.34 2.33 1sx5A1 TYR 236 H 0.18 0.45 -0.11 -0.55 8.29 8.26 1sx5A1 TYR 236 HA -0.36 0.10 0.45 -0.75 4.56 4.00 1sx5A1 TYR 236 HB2 -0.98 0.03 0.00 -0.04 3.06 2.07 1sx5A1 TYR 236 HB3 0.01 0.00 0.12 -0.04 2.98 3.07 1sx5A1 TYR 236 HD2 -0.80 0.04 -0.09 -0.04 7.15 6.27 1sx5A1 TYR 236 HE2 0.13 0.02 -0.14 -0.04 6.85 6.81 1sx5A1 ARG 237 H 0.15 0.61 -0.07 -0.55 8.46 8.61 1sx5A1 ARG 237 HA -0.10 0.01 0.43 -0.75 4.34 3.92 1sx5A1 ARG 237 HB2 0.07 0.08 0.18 -0.04 1.90 2.19 1sx5A1 ARG 237 HB3 0.06 -0.02 0.07 -0.04 1.80 1.86 1sx5A1 ARG 237 HG2 0.20 -0.05 0.03 -0.04 1.67 1.82 1sx5A1 ARG 237 HG3 0.28 0.13 0.11 -0.04 1.67 2.15 1sx5A1 ARG 237 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.20 1sx5A1 ARG 237 HD3 0.09 -0.00 0.01 -0.04 3.22 3.28 1sx5A1 ASN 238 H 0.07 0.43 -0.25 -0.55 8.53 8.23 1sx5A1 ASN 238 HA 0.06 0.01 0.52 -0.75 4.76 4.59 1sx5A1 ASN 238 HB2 0.05 0.02 0.15 -0.04 2.88 3.06 1sx5A1 ASN 238 HB3 0.11 0.17 0.17 -0.04 2.79 3.20 1sx5A1 ASN 238 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.99 1sx5A1 ASN 238 HD22 0.07 0.00 0.00 -0.04 7.74 7.77 1sx5A1 TRP 239 H 0.23 0.57 -0.06 -0.55 7.97 8.16 1sx5A1 TRP 239 HA -0.02 0.13 0.41 -0.75 4.62 4.39 1sx5A1 TRP 239 HB2 0.04 0.15 0.13 -0.04 3.23 3.50 1sx5A1 TRP 239 HB3 -0.17 0.06 0.21 -0.04 3.23 3.30 1sx5A1 TRP 239 HD1 0.03 0.10 -0.02 -0.04 7.22 7.30 1sx5A1 TRP 239 HE1 0.02 0.05 -0.23 -0.04 10.20 10.00 1sx5A1 TRP 239 HE3 -0.42 0.05 -0.09 -0.04 7.59 7.09 1sx5A1 TRP 239 HZ2 0.04 0.06 -0.05 -0.04 7.44 7.45 1sx5A1 TRP 239 HZ3 0.09 -0.02 -0.09 -0.04 7.13 7.06 1sx5A1 TRP 239 HH2 0.09 0.02 -0.03 -0.04 7.19 7.23 1sx5A1 ILE 240 H -0.07 0.60 -0.17 -0.55 8.25 8.07 1sx5A1 ILE 240 HA -0.39 -0.01 0.44 -0.75 4.18 3.46 1sx5A1 ILE 240 HB -0.16 0.11 0.19 -0.04 1.89 1.98 1sx5A1 ILE 240 HG12 -0.85 0.27 0.01 -0.04 1.49 0.88 1sx5A1 ILE 240 HG13 -0.60 -0.09 -0.04 -0.04 1.21 0.43 1sx5A1 ILE 240 HG23 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1sx5A1 ILE 240 HD13 -0.18 -0.02 -0.04 -0.04 0.88 0.60 1sx5A1 TYR 241 H 0.06 0.49 -0.18 -0.55 8.29 8.12 1sx5A1 TYR 241 HA -0.08 -0.03 0.28 -0.75 4.56 3.97 1sx5A1 TYR 241 HB2 -0.04 0.07 0.21 -0.04 3.06 3.26 1sx5A1 TYR 241 HB3 -0.04 0.10 0.18 -0.04 2.98 3.18 1sx5A1 TYR 241 HD2 -0.03 0.01 -0.10 -0.04 7.15 7.00 1sx5A1 TYR 241 HE2 -0.02 -0.03 -0.00 -0.04 6.85 6.76 1sx5A1 ARG 242 H 0.01 0.44 -0.28 -0.55 8.46 8.07 1sx5A1 ARG 242 HA -0.03 0.05 0.57 -0.75 4.34 4.17 1sx5A1 ARG 242 HB2 -0.06 0.14 0.06 -0.04 1.90 2.00 1sx5A1 ARG 242 HB3 -0.03 -0.08 0.07 -0.04 1.80 1.72 1sx5A1 ARG 242 HG2 0.11 -0.07 -0.00 -0.04 1.67 1.67 1sx5A1 ARG 242 HG3 0.10 0.18 0.03 -0.04 1.67 1.95 1sx5A1 ARG 242 HD2 0.04 -0.06 0.00 -0.04 3.22 3.16 1sx5A1 ARG 242 HD3 0.06 -0.08 -0.03 -0.04 3.22 3.14 1sx5A1 GLY 243 H -0.28 0.35 -0.25 -0.55 8.43 7.71 1sx5A1 GLY 243 HA2 -0.26 -0.00 0.28 -0.51 4.01 3.52 1sx5A1 GLY 243 HA3 -0.21 0.15 0.87 -0.51 4.01 4.31 1sx5A1 ARG 244 H -0.70 0.47 0.23 -0.55 8.46 7.91 1sx5A1 ARG 244 HA -2.73 -0.02 0.18 -0.75 4.34 1.02 1sx5A1 ARG 244 HB2 -0.49 0.18 0.01 -0.04 1.90 1.57 1sx5A1 ARG 244 HB3 -0.93 -0.03 0.13 -0.04 1.80 0.93 1sx5A1 ARG 244 HG2 -0.95 -0.02 -0.05 -0.04 1.67 0.61 1sx5A1 ARG 244 HG3 -0.52 -0.04 -0.20 -0.04 1.67 0.87 1sx5A1 ARG 244 HD2 -0.18 -0.04 -0.05 -0.04 3.22 2.90 1sx5A1 ARG 244 HD3 -0.21 0.02 -0.06 -0.04 3.22 2.93 1sx5A1 LYS 245 H -0.62 0.31 -0.17 -0.55 8.42 7.38 1sx5A1 LYS 245 HA 0.12 0.15 0.40 -0.75 4.32 4.23