============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 12 0.840 47.669 29.452 23.781 -99.200 -91.000 HIS 13 0.900 48.752 36.795 26.997 -99.200 -91.000 TRP 20 1.040 39.058 43.721 27.252 -99.200 -91.000 TRP6 20 1.020 38.707 45.894 26.383 -99.200 -91.000 HIS 22 0.900 32.315 38.876 20.197 -99.200 -91.000 HIS 24 0.900 35.152 43.830 28.341 -99.200 -91.000 PHE 34 1.000 43.957 42.163 17.291 -99.200 -91.000 TRP 36 1.040 44.904 38.805 15.056 -99.200 -91.000 TRP6 36 1.020 44.612 36.603 15.875 -99.200 -91.000 HIS 47 0.900 31.160 23.876 17.783 -99.200 -91.000 TRP 51 1.040 44.472 13.576 20.203 -99.200 -91.000 TRP6 51 1.020 42.958 14.657 21.660 -99.200 -91.000 TYR 77 0.840 52.373 26.461 10.991 -99.200 -91.000 HIS 78 0.900 46.954 31.624 12.909 -99.200 -91.000 PHE 87 1.000 38.626 43.123 7.780 -99.200 -91.000 PHE 88 1.000 37.452 42.698 16.939 -99.200 -91.000 TYR 94 0.840 28.979 38.355 10.044 -99.200 -91.000 HIS 111 0.900 52.211 41.558 -8.156 -99.200 -91.000 HIS 113 0.900 45.518 45.310 -13.817 -99.200 -91.000 PHE 122 1.000 31.793 34.184 3.226 -99.200 -91.000 PHE 130 1.000 48.389 27.512 -7.201 -99.200 -91.000 TYR 145 0.840 35.510 37.400 16.799 -99.200 -91.000 HIS 146 0.900 35.747 38.121 7.490 -99.200 -91.000 HIS 147 0.900 38.725 34.776 13.769 -99.200 -91.000 PHE 158 1.000 57.060 22.798 10.682 -99.200 -91.000 TYR 167 0.840 47.599 11.488 16.970 -99.200 -91.000 TYR 205 0.840 39.335 49.185 8.822 -99.200 -91.000 HIS 209 0.900 36.034 51.107 7.283 -99.200 -91.000 HIS 214 0.900 48.816 56.060 14.878 -99.200 -91.000 HIS 216 0.900 45.698 54.502 17.471 -99.200 -91.000 PHE 226 1.000 43.722 46.099 25.172 -99.200 -91.000 TRP 239 1.040 43.970 18.679 28.540 -99.200 -91.000 TRP6 239 1.020 41.851 17.716 28.943 -99.200 -91.000 TRP 241 1.040 39.276 27.289 24.407 -99.200 -91.000 TRP6 241 1.020 36.943 27.568 24.126 -99.200 -91.000 TYR 243 0.840 45.207 19.244 23.976 -99.200 -91.000 PHE 249 1.000 38.626 11.629 20.501 -99.200 -91.000 PHE 255 1.000 49.390 -0.706 20.741 -99.200 -91.000 HIS 259 0.900 56.079 -13.169 23.452 -99.200 -91.000 HIS 261 0.900 52.503 -10.518 14.807 -99.200 -91.000 PHE 267 1.000 38.168 -2.671 20.362 -99.200 -91.000 HIS 285 0.900 50.215 -15.083 23.284 -99.200 -91.000 TRP 286 1.040 53.451 -9.967 24.912 -99.200 -91.000 TRP6 286 1.020 53.058 -7.711 25.510 -99.200 -91.000 PHE 304 1.000 43.203 9.917 23.480 -99.200 -91.000 HIS 315 0.900 58.088 -2.603 36.470 -99.200 -91.000 TRP 318 1.040 52.948 -0.850 33.148 -99.200 -91.000 TRP6 318 1.020 50.669 -1.288 33.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e5aA1 GLY 5 HA2 0.09 0.11 0.18 -0.51 4.01 3.88 2e5aA1 GLY 5 HA3 0.09 -0.10 0.13 -0.51 4.01 3.62 2e5aA1 LEU 6 H 0.20 0.35 0.22 -0.55 8.37 8.59 2e5aA1 LEU 6 HA 0.14 0.07 0.70 -0.75 4.35 4.51 2e5aA1 LEU 6 HB2 0.05 0.14 -0.33 -0.04 1.64 1.46 2e5aA1 LEU 6 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.56 2e5aA1 LEU 6 HG 0.01 -0.04 -0.17 -0.04 1.64 1.39 2e5aA1 LEU 6 HD13 -0.15 -0.00 0.06 -0.04 0.93 0.80 2e5aA1 LEU 6 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 2e5aA1 ILE 7 H 0.20 0.25 0.21 -0.55 8.25 8.36 2e5aA1 ILE 7 HA -0.05 0.26 1.15 -0.75 4.18 4.79 2e5aA1 ILE 7 HB 0.08 0.16 0.18 -0.04 1.89 2.27 2e5aA1 ILE 7 HG12 -0.14 -0.01 -0.11 -0.04 1.49 1.20 2e5aA1 ILE 7 HG13 0.18 -0.05 -0.30 -0.04 1.21 1.00 2e5aA1 ILE 7 HG23 -0.06 -0.04 -0.14 -0.04 0.93 0.65 2e5aA1 ILE 7 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.90 2e5aA1 LEU 8 H 0.07 0.87 0.45 -0.55 8.37 9.21 2e5aA1 LEU 8 HA 0.14 0.31 1.09 -0.75 4.35 5.14 2e5aA1 LEU 8 HB2 0.23 -0.07 0.06 -0.04 1.64 1.82 2e5aA1 LEU 8 HB3 0.14 -0.02 0.02 -0.04 1.64 1.74 2e5aA1 LEU 8 HG 0.06 0.02 -0.27 -0.04 1.64 1.40 2e5aA1 LEU 8 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2e5aA1 LEU 8 HD23 0.04 0.03 -0.16 -0.04 0.89 0.77 2e5aA1 GLN 9 H 0.11 0.64 0.22 -0.55 8.47 8.90 2e5aA1 GLN 9 HA 0.06 0.27 0.99 -0.75 4.36 4.92 2e5aA1 GLN 9 HB2 -0.01 -0.02 -0.14 -0.04 2.15 1.94 2e5aA1 GLN 9 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.89 2e5aA1 GLN 9 HG2 0.01 0.18 -0.21 -0.04 2.40 2.33 2e5aA1 GLN 9 HG3 -0.03 0.04 -0.03 -0.04 2.39 2.32 2e5aA1 GLN 9 HE21 -0.04 -0.06 -0.08 -0.04 6.97 6.75 2e5aA1 GLN 9 HE22 -0.03 0.08 -0.09 -0.04 7.69 7.61 2e5aA1 SER 10 H 0.10 0.52 0.30 -0.55 8.46 8.83 2e5aA1 SER 10 HA 0.14 0.11 0.69 -0.75 4.49 4.68 2e5aA1 SER 10 HB2 0.37 0.01 0.10 -0.04 3.95 4.38 2e5aA1 SER 10 HB3 0.14 0.05 0.23 -0.04 3.93 4.31 2e5aA1 ILE 11 H 0.05 0.47 0.42 -0.55 8.25 8.64 2e5aA1 ILE 11 HA 0.02 0.16 0.66 -0.75 4.18 4.26 2e5aA1 ILE 11 HB 0.01 -0.01 0.11 -0.04 1.89 1.95 2e5aA1 ILE 11 HG12 0.02 0.18 0.17 -0.04 1.49 1.81 2e5aA1 ILE 11 HG13 0.00 -0.04 -0.21 -0.04 1.21 0.92 2e5aA1 ILE 11 HG23 0.02 0.04 -0.03 -0.04 0.93 0.92 2e5aA1 ILE 11 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.76 2e5aA1 SER 12 H 0.04 0.01 -0.04 -0.55 8.46 7.93 2e5aA1 SER 12 HA 0.02 0.12 0.61 -0.75 4.49 4.48 2e5aA1 SER 12 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 2e5aA1 SER 12 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 2e5aA1 ASN 13 H 0.04 0.13 0.15 -0.55 8.53 8.30 2e5aA1 ASN 13 HA 0.06 0.63 0.95 -0.75 4.76 5.65 2e5aA1 ASN 13 HB2 0.03 -0.01 0.08 -0.04 2.88 2.93 2e5aA1 ASN 13 HB3 0.02 -0.15 0.09 -0.04 2.79 2.71 2e5aA1 ASN 13 HD21 0.00 -0.02 -0.19 -0.04 7.03 6.78 2e5aA1 ASN 13 HD22 0.03 0.50 0.02 -0.04 7.74 8.25 2e5aA1 ASP 14 H 0.08 0.04 -0.08 -0.55 8.40 7.89 2e5aA1 ASP 14 HA 0.08 0.20 0.77 -0.75 4.63 4.93 2e5aA1 ASP 14 HB2 0.14 0.09 0.08 -0.04 2.71 2.97 2e5aA1 ASP 14 HB3 0.20 -0.06 0.14 -0.04 2.70 2.94 2e5aA1 VAL 15 H -0.05 0.33 0.09 -0.55 8.24 8.05 2e5aA1 VAL 15 HA 0.15 0.05 0.15 -0.75 4.13 3.72 2e5aA1 VAL 15 HB -0.09 0.10 -0.01 -0.04 2.12 2.08 2e5aA1 VAL 15 HG13 -0.83 0.03 -0.11 -0.04 0.97 0.02 2e5aA1 VAL 15 HG23 0.01 0.02 -0.19 -0.04 0.95 0.74 2e5aA1 TYR 16 H -0.17 0.09 -0.33 -0.55 8.29 7.33 2e5aA1 TYR 16 HA -0.02 0.15 0.26 -0.75 4.56 4.20 2e5aA1 TYR 16 HB2 -0.09 -0.06 -0.01 -0.04 3.06 2.85 2e5aA1 TYR 16 HB3 -0.10 0.18 -0.01 -0.04 2.98 3.00 2e5aA1 TYR 16 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 2e5aA1 TYR 16 HE2 0.05 0.07 0.07 -0.04 6.85 6.99 2e5aA1 HIS 17 H 0.17 0.13 -0.19 -0.55 8.41 7.97 2e5aA1 HIS 17 HA -0.02 0.13 0.55 -0.75 4.63 4.53 2e5aA1 HIS 17 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 2e5aA1 HIS 17 HB3 -0.04 -0.03 -0.11 -0.04 3.20 2.97 2e5aA1 HIS 17 HD2 -0.03 0.18 -0.10 -0.04 6.97 6.97 2e5aA1 HIS 17 HE1 0.04 0.04 -0.05 -0.04 7.75 7.74 2e5aA1 ASN 18 H 0.05 0.41 -0.29 -0.55 8.53 8.15 2e5aA1 ASN 18 HA -0.12 0.03 0.43 -0.75 4.76 4.34 2e5aA1 ASN 18 HB2 0.13 0.05 -0.09 -0.04 2.88 2.93 2e5aA1 ASN 18 HB3 -0.42 0.01 -0.19 -0.04 2.79 2.15 2e5aA1 ASN 18 HD21 0.19 0.42 -0.22 -0.04 7.03 7.37 2e5aA1 ASN 18 HD22 0.39 -0.04 -0.45 -0.04 7.74 7.60 2e5aA1 LEU 19 H -0.11 0.72 -0.07 -0.55 8.37 8.37 2e5aA1 LEU 19 HA -0.27 0.01 0.49 -0.75 4.35 3.83 2e5aA1 LEU 19 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 2e5aA1 LEU 19 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.50 2e5aA1 LEU 19 HG 0.14 0.02 -0.06 -0.04 1.64 1.70 2e5aA1 LEU 19 HD13 0.11 0.02 -0.21 -0.04 0.93 0.81 2e5aA1 LEU 19 HD23 0.22 -0.03 -0.07 -0.04 0.89 0.97 2e5aA1 ALA 20 H -0.11 0.37 -0.42 -0.55 8.40 7.69 2e5aA1 ALA 20 HA -0.09 0.02 0.37 -0.75 4.34 3.88 2e5aA1 ALA 20 HB3 -0.08 0.06 0.04 -0.04 1.41 1.38 2e5aA1 VAL 21 H -0.26 0.37 -0.35 -0.55 8.24 7.46 2e5aA1 VAL 21 HA -0.44 0.02 0.39 -0.75 4.13 3.35 2e5aA1 VAL 21 HB -0.58 0.28 0.10 -0.04 2.12 1.88 2e5aA1 VAL 21 HG13 -1.28 -0.01 -0.25 -0.04 0.97 -0.62 2e5aA1 VAL 21 HG23 -0.55 0.04 0.02 -0.04 0.95 0.41 2e5aA1 GLU 22 H -0.33 0.36 -0.26 -0.55 8.60 7.83 2e5aA1 GLU 22 HA 0.06 0.01 0.38 -0.75 4.29 3.98 2e5aA1 GLU 22 HB2 -0.24 0.23 0.13 -0.04 2.09 2.17 2e5aA1 GLU 22 HB3 -0.55 -0.04 -0.12 -0.04 1.99 1.24 2e5aA1 GLU 22 HG2 -0.19 -0.02 -0.07 -0.04 2.34 2.02 2e5aA1 GLU 22 HG3 -0.33 0.08 -0.04 -0.04 2.34 2.01 2e5aA1 ASP 23 H -0.11 0.51 -0.15 -0.55 8.40 8.10 2e5aA1 ASP 23 HA 0.01 -0.01 0.33 -0.75 4.63 4.20 2e5aA1 ASP 23 HB2 -0.03 0.15 0.15 -0.04 2.71 2.94 2e5aA1 ASP 23 HB3 -0.02 -0.03 -0.08 -0.04 2.70 2.53 2e5aA1 TRP 24 H 0.10 0.59 -0.26 -0.55 7.97 7.86 2e5aA1 TRP 24 HA 0.06 0.01 0.26 -0.75 4.62 4.20 2e5aA1 TRP 24 HB2 -0.11 0.05 0.03 -0.04 3.23 3.16 2e5aA1 TRP 24 HB3 -0.23 0.03 0.09 -0.04 3.23 3.09 2e5aA1 TRP 24 HD1 0.06 -0.07 -0.27 -0.04 7.22 6.90 2e5aA1 TRP 24 HE1 -0.18 0.44 -0.24 -0.04 10.20 10.18 2e5aA1 TRP 24 HE3 -0.04 0.03 -0.40 -0.04 7.59 7.14 2e5aA1 TRP 24 HZ2 -0.16 0.03 -0.01 -0.04 7.44 7.26 2e5aA1 TRP 24 HZ3 0.06 -0.01 -0.14 -0.04 7.13 7.00 2e5aA1 TRP 24 HH2 -0.03 0.04 -0.04 -0.04 7.19 7.11 2e5aA1 ILE 25 H 0.05 0.71 -0.01 -0.55 8.25 8.45 2e5aA1 ILE 25 HA 0.05 -0.01 0.38 -0.75 4.18 3.84 2e5aA1 ILE 25 HB -0.87 0.05 0.06 -0.04 1.89 1.09 2e5aA1 ILE 25 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.38 2e5aA1 ILE 25 HG13 -0.18 0.10 0.03 -0.04 1.21 1.12 2e5aA1 ILE 25 HG23 -0.81 -0.00 -0.17 -0.04 0.93 -0.09 2e5aA1 ILE 25 HD13 -0.62 -0.02 -0.13 -0.04 0.88 0.06 2e5aA1 HIS 26 H 0.06 0.54 -0.20 -0.55 8.41 8.27 2e5aA1 HIS 26 HA 0.08 -0.04 0.32 -0.75 4.63 4.24 2e5aA1 HIS 26 HB2 0.17 0.25 0.06 -0.04 3.26 3.71 2e5aA1 HIS 26 HB3 0.01 0.22 0.05 -0.04 3.20 3.43 2e5aA1 HIS 26 HD2 0.03 0.04 -0.13 -0.04 6.97 6.86 2e5aA1 HIS 26 HE1 -0.05 0.00 -0.37 -0.04 7.75 7.28 2e5aA1 ASP 27 H -0.22 0.41 -0.34 -0.55 8.40 7.70 2e5aA1 ASP 27 HA -0.36 -0.03 0.46 -0.75 4.63 3.94 2e5aA1 ASP 27 HB2 -0.77 0.10 0.11 -0.04 2.71 2.11 2e5aA1 ASP 27 HB3 -1.07 -0.07 -0.02 -0.04 2.70 1.50 2e5aA1 HIS 28 H -0.50 0.30 -0.10 -0.55 8.41 7.56 2e5aA1 HIS 28 HA -0.39 0.16 0.90 -0.75 4.63 4.55 2e5aA1 HIS 28 HB2 -2.12 0.04 -0.05 -0.04 3.26 1.09 2e5aA1 HIS 28 HB3 -0.88 -0.06 -0.00 -0.04 3.20 2.21 2e5aA1 HIS 28 HD2 -0.34 0.00 -0.07 -0.04 6.97 6.51 2e5aA1 HIS 28 HE1 -0.28 -0.06 -0.07 -0.04 7.75 7.29 2e5aA1 MET 29 H -0.23 0.51 0.15 -0.55 8.47 8.35 2e5aA1 MET 29 HA -0.04 0.08 0.71 -0.75 4.52 4.52 2e5aA1 MET 29 HB2 -0.10 0.08 0.09 -0.04 2.15 2.18 2e5aA1 MET 29 HB3 -0.03 0.07 -0.17 -0.04 2.03 1.87 2e5aA1 MET 29 HG2 0.18 0.03 -0.06 -0.04 2.63 2.73 2e5aA1 MET 29 HG3 0.29 -0.07 -0.06 -0.04 2.56 2.68 2e5aA1 MET 29 HE3 0.03 0.03 -0.08 -0.04 2.10 2.04 2e5aA1 ASN 30 H -0.02 0.15 0.15 -0.55 8.53 8.27 2e5aA1 ASN 30 HA -0.03 0.04 0.68 -0.75 4.76 4.71 2e5aA1 ASN 30 HB2 -0.02 0.03 0.12 -0.04 2.88 2.97 2e5aA1 ASN 30 HB3 -0.00 0.03 0.20 -0.04 2.79 2.97 2e5aA1 ASN 30 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2e5aA1 ASN 30 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2e5aA1 LEU 31 H 0.00 0.17 0.12 -0.55 8.37 8.13 2e5aA1 LEU 31 HA 0.05 0.45 0.53 -0.75 4.35 4.62 2e5aA1 LEU 31 HB2 0.06 -0.01 -0.14 -0.04 1.64 1.51 2e5aA1 LEU 31 HB3 0.11 -0.12 -0.13 -0.04 1.64 1.45 2e5aA1 LEU 31 HG 0.01 0.08 -0.42 -0.04 1.64 1.27 2e5aA1 LEU 31 HD13 0.11 0.01 -0.17 -0.04 0.93 0.83 2e5aA1 LEU 31 HD23 0.08 0.05 -0.15 -0.04 0.89 0.83 2e5aA1 GLU 32 H 0.02 0.06 -0.17 -0.55 8.60 7.96 2e5aA1 GLU 32 HA 0.04 -0.05 0.53 -0.75 4.29 4.06 2e5aA1 GLU 32 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2e5aA1 GLU 32 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 2e5aA1 GLU 32 HG2 0.01 0.00 -0.01 -0.04 2.34 2.31 2e5aA1 GLU 32 HG3 0.02 0.07 -0.19 -0.04 2.34 2.21 2e5aA1 GLY 33 H 0.05 0.07 0.21 -0.55 8.43 8.23 2e5aA1 GLY 33 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 2e5aA1 GLY 33 HA3 0.04 0.04 0.43 -0.51 4.01 4.02 2e5aA1 LYS 34 H 0.07 0.24 -0.73 -0.55 8.42 7.44 2e5aA1 LYS 34 HA 0.07 0.33 0.72 -0.75 4.32 4.69 2e5aA1 LYS 34 HB2 0.04 0.01 -0.36 -0.04 1.87 1.51 2e5aA1 LYS 34 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2e5aA1 LYS 34 HG2 0.06 -0.01 -0.17 -0.04 1.46 1.29 2e5aA1 LYS 34 HG3 0.05 0.14 0.00 -0.04 1.46 1.61 2e5aA1 LYS 34 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 2e5aA1 LYS 34 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.58 2e5aA1 LYS 34 HE2 0.03 0.19 0.01 -0.04 2.99 3.18 2e5aA1 LYS 34 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.81 2e5aA1 PRO 35 HA 0.16 0.10 0.63 -0.51 4.44 4.82 2e5aA1 PRO 35 HB2 0.19 0.01 0.00 -0.04 2.28 2.45 2e5aA1 PRO 35 HB3 0.17 -0.07 0.16 -0.04 2.02 2.24 2e5aA1 PRO 35 HG2 -0.16 0.01 0.04 -0.04 2.03 1.89 2e5aA1 PRO 35 HG3 0.11 0.00 0.04 -0.04 2.03 2.14 2e5aA1 PRO 35 HD2 0.08 0.33 0.09 -0.04 3.68 4.14 2e5aA1 PRO 35 HD3 0.11 -0.03 -0.04 -0.04 3.65 3.65 2e5aA1 VAL 36 H 0.26 0.40 0.32 -0.55 8.24 8.67 2e5aA1 VAL 36 HA 0.11 0.34 1.12 -0.75 4.13 4.95 2e5aA1 VAL 36 HB 0.16 -0.11 0.09 -0.04 2.12 2.22 2e5aA1 VAL 36 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.71 2e5aA1 VAL 36 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 2e5aA1 LEU 37 H -0.22 0.62 0.38 -0.55 8.37 8.60 2e5aA1 LEU 37 HA -0.34 0.25 1.07 -0.75 4.35 4.57 2e5aA1 LEU 37 HB2 -1.73 0.01 0.07 -0.04 1.64 -0.05 2e5aA1 LEU 37 HB3 -0.89 -0.01 0.18 -0.04 1.64 0.88 2e5aA1 LEU 37 HG -0.37 -0.03 -0.34 -0.04 1.64 0.86 2e5aA1 LEU 37 HD13 -0.96 0.01 -0.09 -0.04 0.93 -0.15 2e5aA1 LEU 37 HD23 -0.35 -0.01 -0.15 -0.04 0.89 0.34 2e5aA1 PHE 38 H -0.00 0.63 0.31 -0.55 8.34 8.73 2e5aA1 PHE 38 HA -0.00 0.27 1.02 -0.75 4.62 5.16 2e5aA1 PHE 38 HB2 0.19 0.02 -0.12 -0.04 3.15 3.21 2e5aA1 PHE 38 HB3 0.22 -0.01 0.12 -0.04 3.06 3.35 2e5aA1 PHE 38 HD2 -0.10 0.02 -0.15 -0.04 7.28 7.01 2e5aA1 PHE 38 HE2 -0.76 -0.02 -0.13 -0.04 7.38 6.43 2e5aA1 PHE 38 HZ -0.45 -0.08 -0.07 -0.04 7.32 6.68 2e5aA1 LEU 39 H -0.06 0.76 0.43 -0.55 8.37 8.95 2e5aA1 LEU 39 HA -0.17 0.31 1.04 -0.75 4.35 4.78 2e5aA1 LEU 39 HB2 -0.09 -0.04 0.17 -0.04 1.64 1.64 2e5aA1 LEU 39 HB3 -0.13 -0.02 0.05 -0.04 1.64 1.50 2e5aA1 LEU 39 HG -0.16 -0.05 -0.25 -0.04 1.64 1.14 2e5aA1 LEU 39 HD13 -0.07 0.02 -0.14 -0.04 0.93 0.70 2e5aA1 LEU 39 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.66 2e5aA1 TRP 40 H -0.31 0.62 0.37 -0.55 7.97 8.10 2e5aA1 TRP 40 HA -0.27 0.13 0.77 -0.75 4.62 4.50 2e5aA1 TRP 40 HB2 -0.22 0.02 -0.08 -0.04 3.23 2.90 2e5aA1 TRP 40 HB3 -0.61 0.01 -0.10 -0.04 3.23 2.48 2e5aA1 TRP 40 HD1 -1.03 0.01 -0.54 -0.04 7.22 5.62 2e5aA1 TRP 40 HE1 -0.16 0.01 -0.34 -0.04 10.20 9.66 2e5aA1 TRP 40 HE3 -0.06 0.00 -0.32 -0.04 7.59 7.18 2e5aA1 TRP 40 HZ2 0.04 0.01 -0.20 -0.04 7.44 7.25 2e5aA1 TRP 40 HZ3 0.02 -0.02 -0.21 -0.04 7.13 6.88 2e5aA1 TRP 40 HH2 0.01 0.01 -0.19 -0.04 7.19 6.98 2e5aA1 ARG 41 H 0.04 0.34 0.18 -0.55 8.46 8.46 2e5aA1 ARG 41 HA -0.26 0.19 0.90 -0.75 4.34 4.41 2e5aA1 ARG 41 HB2 -0.06 -0.02 0.05 -0.04 1.90 1.83 2e5aA1 ARG 41 HB3 -0.11 0.04 0.02 -0.04 1.80 1.72 2e5aA1 ARG 41 HG2 -0.20 0.16 0.09 -0.04 1.67 1.68 2e5aA1 ARG 41 HG3 -0.12 -0.09 -0.20 -0.04 1.67 1.23 2e5aA1 ARG 41 HD2 -0.10 0.15 0.05 -0.04 3.22 3.29 2e5aA1 ARG 41 HD3 -0.11 -0.11 -0.10 -0.04 3.22 2.86 2e5aA1 ASN 42 H -0.16 0.22 0.04 -0.55 8.53 8.08 2e5aA1 ASN 42 HA 0.04 0.14 0.91 -0.75 4.76 5.10 2e5aA1 ASN 42 HB2 0.03 0.00 -0.10 -0.04 2.88 2.78 2e5aA1 ASN 42 HB3 0.03 0.06 -0.02 -0.04 2.79 2.81 2e5aA1 ASN 42 HD21 0.34 -0.00 -0.23 -0.04 7.03 7.10 2e5aA1 ASN 42 HD22 0.57 0.04 -0.16 -0.04 7.74 8.15 2e5aA1 SER 43 H 0.02 0.56 0.26 -0.55 8.46 8.76 2e5aA1 SER 43 HA -0.00 -0.02 0.61 -0.75 4.49 4.33 2e5aA1 SER 43 HB2 0.04 0.07 0.17 -0.04 3.95 4.18 2e5aA1 SER 43 HB3 0.03 -0.07 0.15 -0.04 3.93 4.00 2e5aA1 PRO 44 HA -0.06 0.23 0.59 -0.51 4.44 4.70 2e5aA1 PRO 44 HB2 0.16 0.10 0.17 -0.04 2.28 2.67 2e5aA1 PRO 44 HB3 0.36 0.02 0.09 -0.04 2.02 2.46 2e5aA1 PRO 44 HG2 0.13 0.11 0.13 -0.04 2.03 2.36 2e5aA1 PRO 44 HG3 0.17 -0.08 0.18 -0.04 2.03 2.26 2e5aA1 PRO 44 HD2 0.06 0.14 0.24 -0.04 3.68 4.07 2e5aA1 PRO 44 HD3 0.04 -0.02 0.29 -0.04 3.65 3.92 2e5aA1 THR 45 H -0.19 0.60 0.37 -0.55 8.28 8.51 2e5aA1 THR 45 HA 0.01 0.19 0.83 -0.75 4.39 4.67 2e5aA1 THR 45 HB -0.14 -0.11 -0.02 -0.04 4.32 4.01 2e5aA1 THR 45 HG23 -0.17 -0.02 -0.38 -0.04 1.22 0.60 2e5aA1 VAL 46 H 0.00 0.72 0.26 -0.55 8.24 8.67 2e5aA1 VAL 46 HA 0.01 0.17 1.00 -0.75 4.13 4.55 2e5aA1 VAL 46 HB -0.05 0.01 0.13 -0.04 2.12 2.16 2e5aA1 VAL 46 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.66 2e5aA1 VAL 46 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2e5aA1 VAL 47 H -0.18 0.66 0.21 -0.55 8.24 8.38 2e5aA1 VAL 47 HA -0.15 0.31 1.02 -0.75 4.13 4.56 2e5aA1 VAL 47 HB -0.32 -0.07 0.03 -0.04 2.12 1.72 2e5aA1 VAL 47 HG13 -0.08 0.01 -0.26 -0.04 0.97 0.60 2e5aA1 VAL 47 HG23 -0.63 -0.01 -0.30 -0.04 0.95 -0.02 2e5aA1 ILE 48 H -0.12 0.60 0.25 -0.55 8.25 8.43 2e5aA1 ILE 48 HA -0.08 0.03 0.65 -0.75 4.18 4.03 2e5aA1 ILE 48 HB -0.12 -0.02 -0.07 -0.04 1.89 1.63 2e5aA1 ILE 48 HG12 -0.20 0.07 -0.00 -0.04 1.49 1.32 2e5aA1 ILE 48 HG13 -0.17 0.06 -0.17 -0.04 1.21 0.89 2e5aA1 ILE 48 HG23 -0.15 -0.02 -0.18 -0.04 0.93 0.53 2e5aA1 ILE 48 HD13 -0.28 0.02 -0.17 -0.04 0.88 0.40 2e5aA1 GLY 49 H -0.04 0.07 -0.13 -0.55 8.43 7.79 2e5aA1 GLY 49 HA2 0.01 0.12 0.31 -0.51 4.01 3.95 2e5aA1 GLY 49 HA3 0.00 0.16 0.04 -0.51 4.01 3.71 2e5aA1 ARG 50 H -0.02 0.59 0.13 -0.55 8.46 8.60 2e5aA1 ARG 50 HA -0.23 0.18 0.28 -0.75 4.34 3.81 2e5aA1 ARG 50 HB2 -0.05 0.11 -0.25 -0.04 1.90 1.67 2e5aA1 ARG 50 HB3 -0.24 -0.21 -0.19 -0.04 1.80 1.13 2e5aA1 ARG 50 HG2 -0.33 -0.05 -0.06 -0.04 1.67 1.18 2e5aA1 ARG 50 HG3 -1.17 -0.02 -0.32 -0.04 1.67 0.11 2e5aA1 ARG 50 HD2 -0.42 0.07 0.07 -0.04 3.22 2.90 2e5aA1 ARG 50 HD3 0.16 -0.01 0.04 -0.04 3.22 3.37 2e5aA1 HIS 51 H -0.05 -0.03 -0.35 -0.55 8.41 7.44 2e5aA1 HIS 51 HA -0.08 0.35 0.86 -0.75 4.63 5.01 2e5aA1 HIS 51 HB2 -0.02 -0.09 0.13 -0.04 3.26 3.25 2e5aA1 HIS 51 HB3 -0.02 -0.00 0.24 -0.04 3.20 3.37 2e5aA1 HIS 51 HD2 0.01 -0.11 0.03 -0.04 6.97 6.84 2e5aA1 HIS 51 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2e5aA1 GLN 52 H -0.11 0.49 -0.33 -0.55 8.47 7.98 2e5aA1 GLN 52 HA -0.02 0.14 0.82 -0.75 4.36 4.54 2e5aA1 GLN 52 HB2 -0.10 0.14 -0.06 -0.04 2.15 2.09 2e5aA1 GLN 52 HB3 -0.07 -0.08 -0.02 -0.04 2.02 1.81 2e5aA1 GLN 52 HG2 -0.00 0.11 -0.15 -0.04 2.40 2.31 2e5aA1 GLN 52 HG3 -0.02 -0.08 -0.11 -0.04 2.39 2.13 2e5aA1 GLN 52 HE21 -0.01 -0.24 -0.12 -0.04 6.97 6.56 2e5aA1 GLN 52 HE22 -0.01 0.52 -0.24 -0.04 7.69 7.92 2e5aA1 ASN 53 H -0.06 0.20 0.08 -0.55 8.53 8.21 2e5aA1 ASN 53 HA -0.05 0.28 0.80 -0.75 4.76 5.03 2e5aA1 ASN 53 HB2 -0.08 0.10 -0.02 -0.04 2.88 2.84 2e5aA1 ASN 53 HB3 -0.09 -0.03 0.14 -0.04 2.79 2.78 2e5aA1 ASN 53 HD21 -1.92 0.02 -0.08 -0.04 7.03 5.00 2e5aA1 ASN 53 HD22 -0.41 0.06 -0.07 -0.04 7.74 7.28 2e5aA1 PRO 54 HA -0.21 0.05 0.35 -0.51 4.44 4.12 2e5aA1 PRO 54 HB2 -0.55 0.02 -0.05 -0.04 2.28 1.66 2e5aA1 PRO 54 HB3 -0.42 0.06 0.00 -0.04 2.02 1.63 2e5aA1 PRO 54 HG2 -1.37 0.01 0.06 -0.04 2.03 0.69 2e5aA1 PRO 54 HG3 -0.76 0.15 0.03 -0.04 2.03 1.40 2e5aA1 PRO 54 HD2 -0.12 0.11 0.25 -0.04 3.68 3.88 2e5aA1 PRO 54 HD3 -0.29 0.33 0.12 -0.04 3.65 3.77 2e5aA1 TRP 55 H -0.04 0.18 -0.17 -0.55 7.97 7.39 2e5aA1 TRP 55 HA -0.26 0.10 0.56 -0.75 4.62 4.26 2e5aA1 TRP 55 HB2 -0.37 -0.02 -0.01 -0.04 3.23 2.78 2e5aA1 TRP 55 HB3 -0.41 0.04 0.02 -0.04 3.23 2.84 2e5aA1 TRP 55 HD1 -1.12 -0.05 -0.00 -0.04 7.22 6.00 2e5aA1 TRP 55 HE1 -0.11 0.47 -0.00 -0.04 10.20 10.52 2e5aA1 TRP 55 HE3 -0.30 -0.08 0.02 -0.04 7.59 7.18 2e5aA1 TRP 55 HZ2 0.20 0.25 0.11 -0.04 7.44 7.96 2e5aA1 TRP 55 HZ3 0.21 0.06 0.06 -0.04 7.13 7.42 2e5aA1 TRP 55 HH2 0.37 0.00 0.06 -0.04 7.19 7.58 2e5aA1 GLN 56 H -0.00 0.15 -0.38 -0.55 8.47 7.69 2e5aA1 GLN 56 HA 0.07 0.13 0.57 -0.75 4.36 4.36 2e5aA1 GLN 56 HB2 -0.06 -0.07 0.02 -0.04 2.15 2.00 2e5aA1 GLN 56 HB3 -0.04 0.17 0.14 -0.04 2.02 2.24 2e5aA1 GLN 56 HG2 -0.00 -0.01 -0.06 -0.04 2.40 2.29 2e5aA1 GLN 56 HG3 0.01 0.01 0.06 -0.04 2.39 2.43 2e5aA1 GLN 56 HE21 -0.00 0.10 -0.16 -0.04 6.97 6.86 2e5aA1 GLN 56 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.54 2e5aA1 GLU 57 H -0.04 0.13 -0.23 -0.55 8.60 7.91 2e5aA1 GLU 57 HA -0.01 0.15 0.52 -0.75 4.29 4.19 2e5aA1 GLU 57 HB2 -0.09 -0.01 -0.00 -0.04 2.09 1.95 2e5aA1 GLU 57 HB3 -0.05 -0.07 -0.00 -0.04 1.99 1.83 2e5aA1 GLU 57 HG2 -0.06 0.18 -0.02 -0.04 2.34 2.40 2e5aA1 GLU 57 HG3 -0.06 -0.09 -0.06 -0.04 2.34 2.09 2e5aA1 CYS 58 H -0.01 0.45 0.02 -0.55 8.50 8.42 2e5aA1 CYS 58 HA -0.02 0.15 0.50 -0.75 4.58 4.45 2e5aA1 CYS 58 HB2 -0.07 0.10 0.04 -0.04 2.97 3.00 2e5aA1 CYS 58 HB3 -0.07 0.01 -0.18 -0.04 2.97 2.69 2e5aA1 ASN 59 H -0.04 0.62 0.03 -0.55 8.53 8.59 2e5aA1 ASN 59 HA 0.06 0.08 0.81 -0.75 4.76 4.96 2e5aA1 ASN 59 HB2 -0.04 0.43 0.12 -0.04 2.88 3.34 2e5aA1 ASN 59 HB3 -0.06 -0.05 0.24 -0.04 2.79 2.87 2e5aA1 ASN 59 HD21 -0.06 -0.06 0.04 -0.04 7.03 6.91 2e5aA1 ASN 59 HD22 -0.05 0.22 0.08 -0.04 7.74 7.94 2e5aA1 LEU 60 H 0.34 0.37 0.06 -0.55 8.37 8.60 2e5aA1 LEU 60 HA 0.04 0.08 0.27 -0.75 4.35 3.98 2e5aA1 LEU 60 HB2 0.29 0.02 0.06 -0.04 1.64 1.96 2e5aA1 LEU 60 HB3 0.08 0.01 -0.04 -0.04 1.64 1.66 2e5aA1 LEU 60 HG -0.09 0.16 -0.11 -0.04 1.64 1.55 2e5aA1 LEU 60 HD13 -0.68 -0.00 -0.11 -0.04 0.93 0.10 2e5aA1 LEU 60 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 2e5aA1 ASN 61 H 0.14 0.15 -0.10 -0.55 8.53 8.17 2e5aA1 ASN 61 HA 0.08 0.10 0.49 -0.75 4.76 4.67 2e5aA1 ASN 61 HB2 -0.01 -0.01 0.10 -0.04 2.88 2.92 2e5aA1 ASN 61 HB3 0.01 0.04 -0.05 -0.04 2.79 2.75 2e5aA1 ASN 61 HD21 0.05 0.05 -0.02 -0.04 7.03 7.07 2e5aA1 ASN 61 HD22 0.04 -0.04 0.02 -0.04 7.74 7.71 2e5aA1 LEU 62 H 0.01 0.14 -0.22 -0.55 8.37 7.76 2e5aA1 LEU 62 HA 0.03 0.06 0.38 -0.75 4.35 4.07 2e5aA1 LEU 62 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.64 2e5aA1 LEU 62 HB3 -0.03 0.16 0.05 -0.04 1.64 1.78 2e5aA1 LEU 62 HG 0.02 -0.01 -0.22 -0.04 1.64 1.39 2e5aA1 LEU 62 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 2e5aA1 LEU 62 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2e5aA1 MET 63 H 0.02 0.32 -0.37 -0.55 8.47 7.89 2e5aA1 MET 63 HA 0.02 -0.01 0.48 -0.75 4.52 4.26 2e5aA1 MET 63 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 2e5aA1 MET 63 HB3 0.03 0.17 -0.05 -0.04 2.03 2.13 2e5aA1 MET 63 HG2 -0.06 -0.10 -0.07 -0.04 2.63 2.36 2e5aA1 MET 63 HG3 -0.07 0.09 -0.02 -0.04 2.56 2.51 2e5aA1 MET 63 HE3 -0.02 0.01 -0.21 -0.04 2.10 1.84 2e5aA1 ARG 64 H 0.06 0.57 -0.06 -0.55 8.46 8.48 2e5aA1 ARG 64 HA 0.07 0.05 0.46 -0.75 4.34 4.16 2e5aA1 ARG 64 HB2 0.06 0.12 0.18 -0.04 1.90 2.21 2e5aA1 ARG 64 HB3 0.06 -0.06 0.04 -0.04 1.80 1.80 2e5aA1 ARG 64 HG2 0.08 -0.06 0.04 -0.04 1.67 1.68 2e5aA1 ARG 64 HG3 0.08 0.31 0.13 -0.04 1.67 2.14 2e5aA1 ARG 64 HD2 0.08 -0.03 -0.07 -0.04 3.22 3.17 2e5aA1 ARG 64 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.18 2e5aA1 GLU 65 H 0.05 0.41 -0.26 -0.55 8.60 8.26 2e5aA1 GLU 65 HA 0.04 0.10 0.55 -0.75 4.29 4.24 2e5aA1 GLU 65 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 2e5aA1 GLU 65 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 2e5aA1 GLU 65 HG2 0.05 0.08 0.08 -0.04 2.34 2.50 2e5aA1 GLU 65 HG3 0.05 -0.00 -0.17 -0.04 2.34 2.18 2e5aA1 GLU 66 H 0.08 0.20 -0.58 -0.55 8.60 7.76 2e5aA1 GLU 66 HA 0.07 0.16 0.85 -0.75 4.29 4.61 2e5aA1 GLU 66 HB2 0.17 0.29 0.04 -0.04 2.09 2.54 2e5aA1 GLU 66 HB3 0.25 -0.08 0.03 -0.04 1.99 2.15 2e5aA1 GLU 66 HG2 0.32 -0.08 0.03 -0.04 2.34 2.56 2e5aA1 GLU 66 HG3 0.07 -0.05 0.14 -0.04 2.34 2.45 2e5aA1 GLY 67 H 0.08 0.22 -0.12 -0.55 8.43 8.05 2e5aA1 GLY 67 HA2 0.08 0.04 0.29 -0.51 4.01 3.91 2e5aA1 GLY 67 HA3 0.08 0.01 0.49 -0.51 4.01 4.08 2e5aA1 VAL 68 H 0.10 0.45 0.00 -0.55 8.24 8.25 2e5aA1 VAL 68 HA 0.13 0.15 0.62 -0.75 4.13 4.27 2e5aA1 VAL 68 HB 0.05 -0.06 0.10 -0.04 2.12 2.18 2e5aA1 VAL 68 HG13 0.12 0.01 -0.29 -0.04 0.97 0.76 2e5aA1 VAL 68 HG23 0.17 -0.02 -0.12 -0.04 0.95 0.95 2e5aA1 LYS 69 H 0.08 0.54 0.30 -0.55 8.42 8.78 2e5aA1 LYS 69 HA 0.10 0.09 0.53 -0.75 4.32 4.30 2e5aA1 LYS 69 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 2e5aA1 LYS 69 HB3 0.13 0.02 0.04 -0.04 1.79 1.94 2e5aA1 LYS 69 HG2 0.14 0.04 -0.02 -0.04 1.46 1.57 2e5aA1 LYS 69 HG3 0.08 0.13 0.09 -0.04 1.46 1.72 2e5aA1 LYS 69 HD2 0.09 -0.08 -0.00 -0.04 1.69 1.66 2e5aA1 LYS 69 HD3 0.35 0.02 0.02 -0.04 1.68 2.03 2e5aA1 LYS 69 HE2 0.16 0.02 0.02 -0.04 2.99 3.14 2e5aA1 LYS 69 HE3 0.08 0.08 0.02 -0.04 2.99 3.14 2e5aA1 LEU 70 H 0.10 0.19 0.18 -0.55 8.37 8.30 2e5aA1 LEU 70 HA -0.06 0.28 0.94 -0.75 4.35 4.75 2e5aA1 LEU 70 HB2 -0.08 0.01 -0.01 -0.04 1.64 1.51 2e5aA1 LEU 70 HB3 -0.10 -0.04 0.10 -0.04 1.64 1.56 2e5aA1 LEU 70 HG -0.29 0.03 -0.29 -0.04 1.64 1.05 2e5aA1 LEU 70 HD13 -0.20 0.03 -0.05 -0.04 0.93 0.68 2e5aA1 LEU 70 HD23 -0.64 -0.01 -0.10 -0.04 0.89 0.10 2e5aA1 ALA 71 H -0.10 0.69 0.30 -0.55 8.40 8.75 2e5aA1 ALA 71 HA 0.16 0.19 0.74 -0.75 4.34 4.67 2e5aA1 ALA 71 HB3 -0.12 -0.02 -0.13 -0.04 1.41 1.09 2e5aA1 ARG 72 H 0.16 0.25 0.08 -0.55 8.46 8.39 2e5aA1 ARG 72 HA -0.07 0.24 0.84 -0.75 4.34 4.60 2e5aA1 ARG 72 HB2 -0.35 0.05 0.00 -0.04 1.90 1.56 2e5aA1 ARG 72 HB3 -0.45 -0.06 0.02 -0.04 1.80 1.26 2e5aA1 ARG 72 HG2 -0.22 0.12 -0.31 -0.04 1.67 1.22 2e5aA1 ARG 72 HG3 -0.29 0.10 -0.24 -0.04 1.67 1.20 2e5aA1 ARG 72 HD2 -1.79 -0.08 -0.05 -0.04 3.22 1.25 2e5aA1 ARG 72 HD3 -0.73 0.17 0.03 -0.04 3.22 2.65 2e5aA1 ARG 73 H 0.07 0.49 0.03 -0.55 8.46 8.50 2e5aA1 ARG 73 HA 0.27 0.06 0.58 -0.75 4.34 4.49 2e5aA1 ARG 73 HB2 0.30 -0.18 0.06 -0.04 1.90 2.03 2e5aA1 ARG 73 HB3 0.16 -0.03 -0.08 -0.04 1.80 1.81 2e5aA1 ARG 73 HG2 0.06 0.27 -0.14 -0.04 1.67 1.83 2e5aA1 ARG 73 HG3 0.15 0.12 -0.15 -0.04 1.67 1.75 2e5aA1 ARG 73 HD2 0.18 -0.12 -0.14 -0.04 3.22 3.09 2e5aA1 ARG 73 HD3 0.01 -0.02 -0.21 -0.04 3.22 2.95 2e5aA1 ARG 74 H 0.27 0.04 0.09 -0.55 8.46 8.30 2e5aA1 ARG 74 HA 0.38 0.24 0.60 -0.75 4.34 4.80 2e5aA1 ARG 74 HB2 0.16 -0.06 0.02 -0.04 1.90 1.97 2e5aA1 ARG 74 HB3 0.11 0.01 0.05 -0.04 1.80 1.94 2e5aA1 ARG 74 HG2 0.13 0.12 -0.12 -0.04 1.67 1.75 2e5aA1 ARG 74 HG3 0.03 -0.05 -0.03 -0.04 1.67 1.59 2e5aA1 ARG 74 HD2 -0.07 -0.04 -0.04 -0.04 3.22 3.03 2e5aA1 ARG 74 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.09 2e5aA1 SER 75 H 0.24 -0.05 -0.12 -0.55 8.46 7.99 2e5aA1 SER 75 HA 0.02 0.14 0.69 -0.75 4.49 4.59 2e5aA1 SER 75 HB2 0.10 -0.02 0.10 -0.04 3.95 4.09 2e5aA1 SER 75 HB3 -0.00 -0.08 -0.18 -0.04 3.93 3.63 2e5aA1 GLY 76 H 0.07 0.14 0.23 -0.55 8.43 8.32 2e5aA1 GLY 76 HA2 0.09 0.01 0.56 -0.51 4.01 4.16 2e5aA1 GLY 76 HA3 0.12 0.03 0.43 -0.51 4.01 4.08 2e5aA1 GLY 77 H 0.09 0.10 0.16 -0.55 8.43 8.24 2e5aA1 GLY 77 HA2 0.06 0.03 0.33 -0.51 4.01 3.92 2e5aA1 GLY 77 HA3 0.08 0.18 0.70 -0.51 4.01 4.46 2e5aA1 GLY 78 H 0.05 0.11 0.12 -0.55 8.43 8.16 2e5aA1 GLY 78 HA2 0.01 0.19 0.44 -0.51 4.01 4.14 2e5aA1 GLY 78 HA3 0.02 -0.04 0.35 -0.51 4.01 3.82 2e5aA1 THR 79 H -0.01 0.11 0.17 -0.55 8.28 8.00 2e5aA1 THR 79 HA -0.04 0.36 0.78 -0.75 4.39 4.73 2e5aA1 THR 79 HB -0.03 0.01 0.12 -0.04 4.32 4.38 2e5aA1 THR 79 HG23 -0.06 0.01 -0.30 -0.04 1.22 0.84 2e5aA1 VAL 80 H -0.06 0.56 0.29 -0.55 8.24 8.48 2e5aA1 VAL 80 HA 0.02 0.17 0.82 -0.75 4.13 4.38 2e5aA1 VAL 80 HB 0.06 -0.01 0.00 -0.04 2.12 2.13 2e5aA1 VAL 80 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.71 2e5aA1 VAL 80 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 2e5aA1 TYR 81 H 0.12 0.14 0.11 -0.55 8.29 8.12 2e5aA1 TYR 81 HA -0.08 0.28 1.07 -0.75 4.56 5.08 2e5aA1 TYR 81 HB2 -0.09 0.10 -0.02 -0.04 3.06 3.02 2e5aA1 TYR 81 HB3 -0.04 -0.09 0.06 -0.04 2.98 2.88 2e5aA1 TYR 81 HD2 -0.05 -0.00 -0.21 -0.04 7.15 6.85 2e5aA1 TYR 81 HE2 0.04 -0.09 -0.15 -0.04 6.85 6.61 2e5aA1 HIS 82 H -0.36 1.01 0.34 -0.55 8.41 8.85 2e5aA1 HIS 82 HA -0.38 0.08 0.91 -0.75 4.63 4.48 2e5aA1 HIS 82 HB2 -0.27 0.07 0.09 -0.04 3.26 3.12 2e5aA1 HIS 82 HB3 -0.29 0.00 -0.06 -0.04 3.20 2.81 2e5aA1 HIS 82 HD2 -0.21 0.03 -0.68 -0.04 6.97 6.07 2e5aA1 HIS 82 HE1 -0.45 -0.01 -0.18 -0.04 7.75 7.06 2e5aA1 ASP 83 H -0.31 0.12 0.14 -0.55 8.40 7.81 2e5aA1 ASP 83 HA -0.17 0.27 -0.02 -0.75 4.63 3.96 2e5aA1 ASP 83 HB2 0.01 -0.02 0.25 -0.04 2.71 2.90 2e5aA1 ASP 83 HB3 -0.17 0.14 0.10 -0.04 2.70 2.73 2e5aA1 MET 84 H -0.04 0.15 0.17 -0.55 8.47 8.21 2e5aA1 MET 84 HA -0.08 0.20 0.30 -0.75 4.52 4.18 2e5aA1 MET 84 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.18 2e5aA1 MET 84 HB3 -0.03 0.01 0.08 -0.04 2.03 2.04 2e5aA1 MET 84 HG2 -0.02 -0.01 0.05 -0.04 2.63 2.60 2e5aA1 MET 84 HG3 -0.01 0.02 0.02 -0.04 2.56 2.54 2e5aA1 MET 84 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.00 2e5aA1 GLY 85 H -0.05 0.01 -0.41 -0.55 8.43 7.43 2e5aA1 GLY 85 HA2 -0.05 0.15 0.63 -0.51 4.01 4.22 2e5aA1 GLY 85 HA3 -0.04 -0.03 0.00 -0.51 4.01 3.44 2e5aA1 ASN 86 H -0.15 0.61 -0.20 -0.55 8.53 8.24 2e5aA1 ASN 86 HA -0.16 0.16 1.09 -0.75 4.76 5.10 2e5aA1 ASN 86 HB2 -0.18 -0.08 0.04 -0.04 2.88 2.61 2e5aA1 ASN 86 HB3 -0.28 0.05 0.25 -0.04 2.79 2.77 2e5aA1 ASN 86 HD21 -0.87 0.03 -0.25 -0.04 7.03 5.90 2e5aA1 ASN 86 HD22 -0.74 -0.05 -0.16 -0.04 7.74 6.75 2e5aA1 ILE 87 H -0.20 0.63 0.37 -0.55 8.25 8.50 2e5aA1 ILE 87 HA -0.29 0.19 0.96 -0.75 4.18 4.29 2e5aA1 ILE 87 HB -0.17 -0.01 0.11 -0.04 1.89 1.78 2e5aA1 ILE 87 HG12 -0.13 0.01 -0.05 -0.04 1.49 1.27 2e5aA1 ILE 87 HG13 -0.13 -0.08 -0.05 -0.04 1.21 0.91 2e5aA1 ILE 87 HG23 -0.20 0.00 -0.18 -0.04 0.93 0.51 2e5aA1 ILE 87 HD13 -0.08 0.00 -0.04 -0.04 0.88 0.72 2e5aA1 ASN 88 H -0.64 0.74 0.40 -0.55 8.53 8.49 2e5aA1 ASN 88 HA -0.58 0.32 1.13 -0.75 4.76 4.87 2e5aA1 ASN 88 HB2 -2.55 -0.03 0.07 -0.04 2.88 0.33 2e5aA1 ASN 88 HB3 -1.59 0.01 -0.03 -0.04 2.79 1.13 2e5aA1 ASN 88 HD21 -1.13 -0.07 -0.15 -0.04 7.03 5.64 2e5aA1 ASN 88 HD22 -1.18 0.01 -0.24 -0.04 7.74 6.29 2e5aA1 LEU 89 H -0.25 0.71 0.35 -0.55 8.37 8.62 2e5aA1 LEU 89 HA -0.19 0.29 1.08 -0.75 4.35 4.77 2e5aA1 LEU 89 HB2 0.00 -0.06 0.08 -0.04 1.64 1.62 2e5aA1 LEU 89 HB3 -0.32 0.02 -0.04 -0.04 1.64 1.25 2e5aA1 LEU 89 HG -0.14 -0.01 -0.35 -0.04 1.64 1.10 2e5aA1 LEU 89 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.84 2e5aA1 LEU 89 HD23 -0.17 0.03 -0.15 -0.04 0.89 0.56 2e5aA1 THR 90 H -0.02 0.72 0.34 -0.55 8.28 8.78 2e5aA1 THR 90 HA 0.08 0.28 1.14 -0.75 4.39 5.14 2e5aA1 THR 90 HB 0.18 -0.04 0.10 -0.04 4.32 4.53 2e5aA1 THR 90 HG23 -0.74 -0.01 -0.25 -0.04 1.22 0.18 2e5aA1 PHE 91 H 0.21 0.82 0.32 -0.55 8.34 9.14 2e5aA1 PHE 91 HA 0.08 0.25 0.98 -0.75 4.62 5.17 2e5aA1 PHE 91 HB2 0.09 -0.08 0.25 -0.04 3.15 3.37 2e5aA1 PHE 91 HB3 0.16 0.04 0.02 -0.04 3.06 3.25 2e5aA1 PHE 91 HD2 0.05 0.12 -0.05 -0.04 7.28 7.36 2e5aA1 PHE 91 HE2 0.11 0.01 -0.11 -0.04 7.38 7.36 2e5aA1 PHE 91 HZ 0.06 0.01 -0.09 -0.04 7.32 7.25 2e5aA1 PHE 92 H 0.34 0.79 0.34 -0.55 8.34 9.25 2e5aA1 PHE 92 HA 0.26 0.18 0.98 -0.75 4.62 5.29 2e5aA1 PHE 92 HB2 0.11 -0.06 0.23 -0.04 3.15 3.39 2e5aA1 PHE 92 HB3 0.13 0.07 -0.01 -0.04 3.06 3.21 2e5aA1 PHE 92 HD2 0.13 0.12 -0.11 -0.04 7.28 7.38 2e5aA1 PHE 92 HE2 -0.12 0.02 -0.09 -0.04 7.38 7.15 2e5aA1 PHE 92 HZ -0.32 -0.09 -0.09 -0.04 7.32 6.78 2e5aA1 THR 93 H 0.30 0.65 0.36 -0.55 8.28 9.04 2e5aA1 THR 93 HA 0.20 0.18 0.74 -0.75 4.39 4.76 2e5aA1 THR 93 HB 0.17 -0.12 0.05 -0.04 4.32 4.38 2e5aA1 THR 93 HG23 0.24 0.03 -0.28 -0.04 1.22 1.17 2e5aA1 THR 94 H 0.11 0.16 0.09 -0.55 8.28 8.10 2e5aA1 THR 94 HA 0.06 0.26 0.71 -0.75 4.39 4.67 2e5aA1 THR 94 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 2e5aA1 THR 94 HG23 0.04 0.08 -0.09 -0.04 1.22 1.21 2e5aA1 LYS 95 H 0.02 0.27 0.02 -0.55 8.42 8.17 2e5aA1 LYS 95 HA 0.02 0.07 0.32 -0.75 4.32 3.97 2e5aA1 LYS 95 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2e5aA1 LYS 95 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.75 2e5aA1 LYS 95 HG2 -0.08 -0.02 -0.11 -0.04 1.46 1.21 2e5aA1 LYS 95 HG3 -0.03 -0.04 -0.18 -0.04 1.46 1.16 2e5aA1 LYS 95 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 2e5aA1 LYS 95 HD3 -0.06 0.22 -0.01 -0.04 1.68 1.79 2e5aA1 LYS 95 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.79 2e5aA1 LYS 95 HE3 -0.02 -0.11 0.00 -0.04 2.99 2.82 2e5aA1 LYS 96 H 0.04 0.05 -0.22 -0.55 8.42 7.73 2e5aA1 LYS 96 HA 0.05 0.10 0.37 -0.75 4.32 4.09 2e5aA1 LYS 96 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 2e5aA1 LYS 96 HB3 0.05 -0.03 0.00 -0.04 1.79 1.76 2e5aA1 LYS 96 HG2 0.04 0.04 -0.11 -0.04 1.46 1.38 2e5aA1 LYS 96 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 2e5aA1 LYS 96 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2e5aA1 LYS 96 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 2e5aA1 LYS 96 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2e5aA1 LYS 96 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2e5aA1 LYS 97 H 0.09 0.11 -0.43 -0.55 8.42 7.65 2e5aA1 LYS 97 HA 0.07 0.20 0.64 -0.75 4.32 4.47 2e5aA1 LYS 97 HB2 0.12 -0.07 0.07 -0.04 1.87 1.95 2e5aA1 LYS 97 HB3 0.11 0.03 0.12 -0.04 1.79 2.01 2e5aA1 LYS 97 HG2 0.07 -0.12 -0.14 -0.04 1.46 1.23 2e5aA1 LYS 97 HG3 0.08 -0.01 0.02 -0.04 1.46 1.52 2e5aA1 LYS 97 HD2 0.07 0.03 0.01 -0.04 1.69 1.76 2e5aA1 LYS 97 HD3 0.05 0.07 -0.07 -0.04 1.68 1.68 2e5aA1 LYS 97 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 2e5aA1 LYS 97 HE3 0.06 -0.02 0.00 -0.04 2.99 2.99 2e5aA1 TYR 98 H 0.20 0.34 -0.47 -0.55 8.29 7.81 2e5aA1 TYR 98 HA 0.04 -0.05 0.38 -0.75 4.56 4.18 2e5aA1 TYR 98 HB2 0.02 -0.02 0.06 -0.04 3.06 3.08 2e5aA1 TYR 98 HB3 0.00 0.18 0.14 -0.04 2.98 3.26 2e5aA1 TYR 98 HD2 -0.01 0.04 -0.11 -0.04 7.15 7.03 2e5aA1 TYR 98 HE2 -0.09 0.02 -0.12 -0.04 6.85 6.62 2e5aA1 ASP 99 H -0.17 0.15 0.01 -0.55 8.40 7.85 2e5aA1 ASP 99 HA -0.30 0.08 0.62 -0.75 4.63 4.28 2e5aA1 ASP 99 HB2 -0.05 0.23 -0.34 -0.04 2.71 2.51 2e5aA1 ASP 99 HB3 -0.05 0.03 0.11 -0.04 2.70 2.74 2e5aA1 ARG 100 H -0.63 0.24 0.05 -0.55 8.46 7.57 2e5aA1 ARG 100 HA -0.50 0.10 0.33 -0.75 4.34 3.51 2e5aA1 ARG 100 HB2 -1.01 0.01 0.08 -0.04 1.90 0.94 2e5aA1 ARG 100 HB3 -1.17 0.06 -0.04 -0.04 1.80 0.62 2e5aA1 ARG 100 HG2 -1.34 0.04 -0.01 -0.04 1.67 0.32 2e5aA1 ARG 100 HG3 -1.00 -0.05 -0.02 -0.04 1.67 0.56 2e5aA1 ARG 100 HD2 -1.32 0.05 -0.09 -0.04 3.22 1.81 2e5aA1 ARG 100 HD3 -0.41 0.01 -0.10 -0.04 3.22 2.68 2e5aA1 MET 101 H -0.10 0.12 -0.13 -0.55 8.47 7.81 2e5aA1 MET 101 HA 0.09 0.10 0.35 -0.75 4.52 4.30 2e5aA1 MET 101 HB2 0.17 0.03 0.05 -0.04 2.15 2.36 2e5aA1 MET 101 HB3 0.02 0.03 0.01 -0.04 2.03 2.05 2e5aA1 MET 101 HG2 0.02 0.04 -0.04 -0.04 2.63 2.61 2e5aA1 MET 101 HG3 0.02 0.01 -0.08 -0.04 2.56 2.46 2e5aA1 MET 101 HE3 -0.07 0.01 -0.13 -0.04 2.10 1.87 2e5aA1 GLU 102 H -0.07 0.10 -0.31 -0.55 8.60 7.77 2e5aA1 GLU 102 HA -0.03 0.06 0.42 -0.75 4.29 3.99 2e5aA1 GLU 102 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.07 2e5aA1 GLU 102 HB3 -0.06 0.16 0.11 -0.04 1.99 2.17 2e5aA1 GLU 102 HG2 -0.01 0.03 -0.27 -0.04 2.34 2.04 2e5aA1 GLU 102 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2e5aA1 ASN 103 H -0.15 0.34 -0.23 -0.55 8.53 7.94 2e5aA1 ASN 103 HA -0.35 0.07 0.37 -0.75 4.76 4.09 2e5aA1 ASN 103 HB2 -0.23 0.11 0.10 -0.04 2.88 2.83 2e5aA1 ASN 103 HB3 -1.89 -0.02 -0.02 -0.04 2.79 0.82 2e5aA1 ASN 103 HD21 0.06 -0.04 -0.08 -0.04 7.03 6.93 2e5aA1 ASN 103 HD22 0.41 -0.05 -0.01 -0.04 7.74 8.04 2e5aA1 LEU 104 H -0.03 0.49 -0.09 -0.55 8.37 8.19 2e5aA1 LEU 104 HA 0.03 0.03 0.42 -0.75 4.35 4.08 2e5aA1 LEU 104 HB2 0.07 0.06 0.09 -0.04 1.64 1.81 2e5aA1 LEU 104 HB3 0.07 -0.05 -0.07 -0.04 1.64 1.55 2e5aA1 LEU 104 HG 0.15 0.18 -0.01 -0.04 1.64 1.92 2e5aA1 LEU 104 HD13 0.22 0.01 -0.12 -0.04 0.93 1.00 2e5aA1 LEU 104 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 2e5aA1 LYS 105 H -0.00 0.58 -0.19 -0.55 8.42 8.25 2e5aA1 LYS 105 HA 0.02 -0.01 0.50 -0.75 4.32 4.08 2e5aA1 LYS 105 HB2 -0.00 0.17 0.16 -0.04 1.87 2.16 2e5aA1 LYS 105 HB3 0.01 -0.03 0.01 -0.04 1.79 1.73 2e5aA1 LYS 105 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 2e5aA1 LYS 105 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2e5aA1 LYS 105 HD2 -0.00 0.03 -0.19 -0.04 1.69 1.48 2e5aA1 LYS 105 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2e5aA1 LYS 105 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 2e5aA1 LYS 105 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2e5aA1 LEU 106 H 0.00 0.46 -0.23 -0.55 8.37 8.05 2e5aA1 LEU 106 HA 0.06 0.02 0.42 -0.75 4.35 4.09 2e5aA1 LEU 106 HB2 0.07 0.07 0.09 -0.04 1.64 1.84 2e5aA1 LEU 106 HB3 0.11 0.16 0.14 -0.04 1.64 2.01 2e5aA1 LEU 106 HG 0.15 -0.03 -0.08 -0.04 1.64 1.64 2e5aA1 LEU 106 HD13 0.32 -0.00 -0.07 -0.04 0.93 1.13 2e5aA1 LEU 106 HD23 0.36 -0.02 -0.28 -0.04 0.89 0.91 2e5aA1 VAL 107 H 0.07 0.47 -0.19 -0.55 8.24 8.05 2e5aA1 VAL 107 HA 0.11 0.01 0.41 -0.75 4.13 3.91 2e5aA1 VAL 107 HB 0.07 0.14 0.09 -0.04 2.12 2.37 2e5aA1 VAL 107 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.83 2e5aA1 VAL 107 HG23 0.18 0.07 -0.02 -0.04 0.95 1.14 2e5aA1 VAL 108 H 0.04 0.48 -0.24 -0.55 8.24 7.97 2e5aA1 VAL 108 HA 0.03 -0.02 0.40 -0.75 4.13 3.78 2e5aA1 VAL 108 HB 0.03 0.15 0.17 -0.04 2.12 2.42 2e5aA1 VAL 108 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.90 2e5aA1 VAL 108 HG23 0.03 0.06 -0.05 -0.04 0.95 0.94 2e5aA1 ARG 109 H 0.04 0.56 -0.12 -0.55 8.46 8.38 2e5aA1 ARG 109 HA 0.02 -0.01 0.43 -0.75 4.34 4.02 2e5aA1 ARG 109 HB2 0.04 0.19 0.17 -0.04 1.90 2.26 2e5aA1 ARG 109 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 2e5aA1 ARG 109 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 2e5aA1 ARG 109 HG3 0.02 0.23 0.05 -0.04 1.67 1.93 2e5aA1 ARG 109 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2e5aA1 ARG 109 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 2e5aA1 ALA 110 H 0.06 0.47 -0.24 -0.55 8.40 8.14 2e5aA1 ALA 110 HA 0.04 0.03 0.29 -0.75 4.34 3.96 2e5aA1 ALA 110 HB3 0.07 0.01 -0.10 -0.04 1.41 1.35 2e5aA1 LEU 111 H 0.04 0.56 -0.13 -0.55 8.37 8.29 2e5aA1 LEU 111 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 2e5aA1 LEU 111 HB2 0.02 0.11 0.10 -0.04 1.64 1.84 2e5aA1 LEU 111 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.54 2e5aA1 LEU 111 HG 0.03 0.24 0.02 -0.04 1.64 1.88 2e5aA1 LEU 111 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 2e5aA1 LEU 111 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.77 2e5aA1 LYS 112 H 0.03 0.58 -0.18 -0.55 8.42 8.30 2e5aA1 LYS 112 HA 0.05 0.20 0.36 -0.75 4.32 4.17 2e5aA1 LYS 112 HB2 0.00 0.17 0.15 -0.04 1.87 2.16 2e5aA1 LYS 112 HB3 -0.04 -0.13 0.03 -0.04 1.79 1.62 2e5aA1 LYS 112 HG2 0.02 -0.20 0.15 -0.04 1.46 1.39 2e5aA1 LYS 112 HG3 0.02 0.07 0.08 -0.04 1.46 1.59 2e5aA1 LYS 112 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 2e5aA1 LYS 112 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.57 2e5aA1 LYS 112 HE2 0.05 -0.03 0.05 -0.04 2.99 3.02 2e5aA1 LYS 112 HE3 0.03 0.06 0.09 -0.04 2.99 3.14 2e5aA1 ALA 113 H 0.02 0.45 -0.31 -0.55 8.40 8.01 2e5aA1 ALA 113 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 2e5aA1 ALA 113 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 2e5aA1 VAL 114 H 0.04 0.30 -0.32 -0.55 8.24 7.71 2e5aA1 VAL 114 HA 0.02 0.13 0.74 -0.75 4.13 4.26 2e5aA1 VAL 114 HB 0.04 0.05 0.00 -0.04 2.12 2.17 2e5aA1 VAL 114 HG13 0.03 -0.03 -0.01 -0.04 0.97 0.92 2e5aA1 VAL 114 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 2e5aA1 HIS 115 H 0.09 0.23 -0.36 -0.55 8.41 7.82 2e5aA1 HIS 115 HA 0.00 0.09 0.42 -0.75 4.63 4.40 2e5aA1 HIS 115 HB2 0.01 -0.01 -0.11 -0.04 3.26 3.10 2e5aA1 HIS 115 HB3 0.01 -0.04 0.11 -0.04 3.20 3.24 2e5aA1 HIS 115 HD2 0.03 0.04 -0.38 -0.04 6.97 6.62 2e5aA1 HIS 115 HE1 0.01 0.01 -0.02 -0.04 7.75 7.72 2e5aA1 PRO 116 HA -0.09 0.09 0.45 -0.51 4.44 4.39 2e5aA1 PRO 116 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.21 2e5aA1 PRO 116 HB3 -0.14 -0.02 0.08 -0.04 2.02 1.90 2e5aA1 PRO 116 HG2 -0.05 -0.03 0.03 -0.04 2.03 1.94 2e5aA1 PRO 116 HG3 -0.05 0.14 0.05 -0.04 2.03 2.13 2e5aA1 PRO 116 HD2 -0.16 0.04 0.04 -0.04 3.68 3.57 2e5aA1 PRO 116 HD3 -0.05 0.17 -0.24 -0.04 3.65 3.49 2e5aA1 HIS 117 H -0.23 0.11 0.20 -0.55 8.41 7.94 2e5aA1 HIS 117 HA 0.04 0.01 0.32 -0.75 4.63 4.25 2e5aA1 HIS 117 HB2 0.05 0.18 -0.01 -0.04 3.26 3.44 2e5aA1 HIS 117 HB3 0.04 -0.05 0.17 -0.04 3.20 3.32 2e5aA1 HIS 117 HD2 0.01 0.04 -0.15 -0.04 6.97 6.83 2e5aA1 HIS 117 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 2e5aA1 LEU 118 H 0.12 0.26 -0.11 -0.55 8.37 8.10 2e5aA1 LEU 118 HA 0.07 0.03 0.58 -0.75 4.35 4.28 2e5aA1 LEU 118 HB2 0.08 0.37 0.07 -0.04 1.64 2.12 2e5aA1 LEU 118 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.52 2e5aA1 LEU 118 HG -0.05 -0.07 -0.24 -0.04 1.64 1.23 2e5aA1 LEU 118 HD13 -0.44 -0.01 -0.01 -0.04 0.93 0.43 2e5aA1 LEU 118 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 2e5aA1 ASP 119 H 0.03 0.16 0.13 -0.55 8.40 8.17 2e5aA1 ASP 119 HA 0.04 0.16 0.61 -0.75 4.63 4.68 2e5aA1 ASP 119 HB2 0.04 0.13 0.12 -0.04 2.71 2.96 2e5aA1 ASP 119 HB3 0.03 -0.11 0.30 -0.04 2.70 2.87 2e5aA1 VAL 120 H 0.03 0.49 0.09 -0.55 8.24 8.30 2e5aA1 VAL 120 HA 0.02 0.31 0.85 -0.75 4.13 4.55 2e5aA1 VAL 120 HB 0.02 0.04 0.02 -0.04 2.12 2.15 2e5aA1 VAL 120 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 2e5aA1 VAL 120 HG23 0.00 -0.02 -0.26 -0.04 0.95 0.63 2e5aA1 GLN 121 H 0.01 0.46 0.23 -0.55 8.47 8.62 2e5aA1 GLN 121 HA 0.01 0.21 0.94 -0.75 4.36 4.77 2e5aA1 GLN 121 HB2 -0.01 0.07 0.03 -0.04 2.15 2.20 2e5aA1 GLN 121 HB3 -0.00 0.02 -0.09 -0.04 2.02 1.90 2e5aA1 GLN 121 HG2 -0.01 -0.12 -0.03 -0.04 2.40 2.20 2e5aA1 GLN 121 HG3 -0.02 0.04 -0.17 -0.04 2.39 2.19 2e5aA1 GLN 121 HE21 -0.01 -0.08 -0.13 -0.04 6.97 6.70 2e5aA1 GLN 121 HE22 -0.00 -0.04 -0.17 -0.04 7.69 7.43 2e5aA1 ALA 122 H 0.00 0.18 0.13 -0.55 8.40 8.17 2e5aA1 ALA 122 HA 0.01 0.36 0.94 -0.75 4.34 4.90 2e5aA1 ALA 122 HB3 0.03 0.01 0.00 -0.04 1.41 1.40 2e5aA1 THR 123 H -0.03 0.54 0.21 -0.55 8.28 8.45 2e5aA1 THR 123 HA -0.08 0.21 0.73 -0.75 4.39 4.51 2e5aA1 THR 123 HB -0.08 -0.05 0.12 -0.04 4.32 4.27 2e5aA1 THR 123 HG23 -0.04 0.06 -0.15 -0.04 1.22 1.06 2e5aA1 LYS 124 H -0.14 0.19 0.15 -0.55 8.42 8.07 2e5aA1 LYS 124 HA -0.35 0.12 0.38 -0.75 4.32 3.70 2e5aA1 LYS 124 HB2 -0.13 0.03 0.14 -0.04 1.87 1.87 2e5aA1 LYS 124 HB3 -0.14 -0.01 0.09 -0.04 1.79 1.69 2e5aA1 LYS 124 HG2 -0.18 0.02 -0.09 -0.04 1.46 1.17 2e5aA1 LYS 124 HG3 -0.16 0.01 0.07 -0.04 1.46 1.33 2e5aA1 LYS 124 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 2e5aA1 LYS 124 HD3 -0.08 -0.00 -0.00 -0.04 1.68 1.55 2e5aA1 LYS 124 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2e5aA1 LYS 124 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 2e5aA1 ARG 125 H -0.18 0.04 -0.20 -0.55 8.46 7.56 2e5aA1 ARG 125 HA -0.21 0.23 0.75 -0.75 4.34 4.35 2e5aA1 ARG 125 HB2 0.01 0.06 0.16 -0.04 1.90 2.09 2e5aA1 ARG 125 HB3 -0.06 0.01 0.05 -0.04 1.80 1.76 2e5aA1 ARG 125 HG2 -0.05 -0.11 -0.03 -0.04 1.67 1.44 2e5aA1 ARG 125 HG3 0.01 -0.01 -0.15 -0.04 1.67 1.47 2e5aA1 ARG 125 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 2e5aA1 ARG 125 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2e5aA1 PHE 126 H -0.38 0.42 -0.51 -0.55 8.34 7.32 2e5aA1 PHE 126 HA -0.02 0.12 0.22 -0.75 4.62 4.19 2e5aA1 PHE 126 HB2 -0.00 0.17 -0.05 -0.04 3.15 3.23 2e5aA1 PHE 126 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.01 2e5aA1 PHE 126 HD2 -0.06 0.05 -0.23 -0.04 7.28 6.99 2e5aA1 PHE 126 HE2 -0.08 -0.07 -0.04 -0.04 7.38 7.15 2e5aA1 PHE 126 HZ -0.09 -0.02 -0.01 -0.04 7.32 7.16 2e5aA1 ASP 127 H 0.02 -0.08 -0.25 -0.55 8.40 7.54 2e5aA1 ASP 127 HA 0.08 0.28 0.83 -0.75 4.63 5.07 2e5aA1 ASP 127 HB2 0.01 -0.14 -0.02 -0.04 2.71 2.52 2e5aA1 ASP 127 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 2e5aA1 LEU 128 H 0.05 0.42 0.30 -0.55 8.37 8.59 2e5aA1 LEU 128 HA 0.03 0.38 0.92 -0.75 4.35 4.93 2e5aA1 LEU 128 HB2 0.03 -0.12 0.11 -0.04 1.64 1.63 2e5aA1 LEU 128 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 2e5aA1 LEU 128 HG 0.07 0.02 -0.15 -0.04 1.64 1.53 2e5aA1 LEU 128 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2e5aA1 LEU 128 HD23 0.05 0.02 -0.18 -0.04 0.89 0.73 2e5aA1 LEU 129 H 0.01 0.69 0.21 -0.55 8.37 8.73 2e5aA1 LEU 129 HA 0.03 0.30 0.92 -0.75 4.35 4.84 2e5aA1 LEU 129 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.50 2e5aA1 LEU 129 HB3 -0.04 -0.06 -0.36 -0.04 1.64 1.14 2e5aA1 LEU 129 HG -0.02 -0.04 -0.28 -0.04 1.64 1.27 2e5aA1 LEU 129 HD13 -0.06 0.02 -0.29 -0.04 0.93 0.55 2e5aA1 LEU 129 HD23 -0.00 0.02 -0.41 -0.04 0.89 0.46 2e5aA1 LEU 130 H 0.08 0.97 0.35 -0.55 8.37 9.22 2e5aA1 LEU 130 HA 0.04 0.29 0.95 -0.75 4.35 4.88 2e5aA1 LEU 130 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 2e5aA1 LEU 130 HB3 0.16 0.01 0.13 -0.04 1.64 1.89 2e5aA1 LEU 130 HG 0.12 0.00 -0.21 -0.04 1.64 1.51 2e5aA1 LEU 130 HD13 -0.02 0.03 0.00 -0.04 0.93 0.91 2e5aA1 LEU 130 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 2e5aA1 ASP 131 H 0.04 0.80 0.35 -0.55 8.40 9.04 2e5aA1 ASP 131 HA 0.03 0.05 0.37 -0.75 4.63 4.32 2e5aA1 ASP 131 HB2 0.25 0.08 -0.04 -0.04 2.71 2.96 2e5aA1 ASP 131 HB3 0.09 0.02 0.23 -0.04 2.70 3.00 2e5aA1 GLY 132 H -0.02 0.16 -0.49 -0.55 8.43 7.53 2e5aA1 GLY 132 HA2 -0.06 -0.02 0.14 -0.51 4.01 3.56 2e5aA1 GLY 132 HA3 -0.07 0.09 0.29 -0.51 4.01 3.81 2e5aA1 GLN 133 H -0.22 0.22 -0.50 -0.55 8.47 7.42 2e5aA1 GLN 133 HA -0.30 0.19 0.98 -0.75 4.36 4.48 2e5aA1 GLN 133 HB2 -1.54 0.04 -0.05 -0.04 2.15 0.56 2e5aA1 GLN 133 HB3 -1.07 -0.06 -0.06 -0.04 2.02 0.79 2e5aA1 GLN 133 HG2 -0.27 0.01 -0.12 -0.04 2.40 1.98 2e5aA1 GLN 133 HG3 -0.27 0.15 -0.32 -0.04 2.39 1.91 2e5aA1 GLN 133 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2e5aA1 GLN 133 HE22 -0.10 0.16 0.01 -0.04 7.69 7.73 2e5aA1 PHE 134 H -0.13 0.40 0.15 -0.55 8.34 8.20 2e5aA1 PHE 134 HA -0.00 0.35 0.77 -0.75 4.62 4.97 2e5aA1 PHE 134 HB2 -0.01 -0.05 0.02 -0.04 3.15 3.07 2e5aA1 PHE 134 HB3 -0.01 -0.01 -0.35 -0.04 3.06 2.65 2e5aA1 PHE 134 HD2 -0.01 0.05 -0.16 -0.04 7.28 7.12 2e5aA1 PHE 134 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.28 2e5aA1 PHE 134 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23 2e5aA1 LYS 135 H 0.11 0.90 0.46 -0.55 8.42 9.35 2e5aA1 LYS 135 HA 0.05 0.18 0.72 -0.75 4.32 4.51 2e5aA1 LYS 135 HB2 0.03 0.02 0.08 -0.04 1.87 1.97 2e5aA1 LYS 135 HB3 0.05 0.01 0.07 -0.04 1.79 1.88 2e5aA1 LYS 135 HG2 0.03 -0.09 -0.28 -0.04 1.46 1.09 2e5aA1 LYS 135 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 2e5aA1 LYS 135 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2e5aA1 LYS 135 HD3 0.03 0.02 -0.07 -0.04 1.68 1.62 2e5aA1 LYS 135 HE2 0.03 -0.04 -0.16 -0.04 2.99 2.78 2e5aA1 LYS 135 HE3 0.04 0.09 -0.29 -0.04 2.99 2.79 2e5aA1 ILE 136 H 0.04 0.59 0.46 -0.55 8.25 8.79 2e5aA1 ILE 136 HA 0.02 0.22 1.06 -0.75 4.18 4.73 2e5aA1 ILE 136 HB -0.00 -0.06 0.22 -0.04 1.89 2.01 2e5aA1 ILE 136 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 2e5aA1 ILE 136 HG13 0.02 0.02 -0.16 -0.04 1.21 1.05 2e5aA1 ILE 136 HG23 0.03 0.11 -0.12 -0.04 0.93 0.92 2e5aA1 ILE 136 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2e5aA1 SER 137 H 0.03 0.23 0.23 -0.55 8.46 8.41 2e5aA1 SER 137 HA -0.00 0.04 0.65 -0.75 4.49 4.42 2e5aA1 SER 137 HB2 0.01 0.10 -0.09 -0.04 3.95 3.92 2e5aA1 SER 137 HB3 0.04 -0.17 0.09 -0.04 3.93 3.84 2e5aA1 GLY 138 H 0.02 0.11 0.23 -0.55 8.43 8.24 2e5aA1 GLY 138 HA2 0.08 0.17 0.88 -0.51 4.01 4.63 2e5aA1 GLY 138 HA3 0.05 0.05 0.31 -0.51 4.01 3.92 2e5aA1 THR 139 H 0.14 0.21 0.15 -0.55 8.28 8.23 2e5aA1 THR 139 HA 0.21 0.27 1.13 -0.75 4.39 5.25 2e5aA1 THR 139 HB 0.23 0.05 0.10 -0.04 4.32 4.66 2e5aA1 THR 139 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 2e5aA1 ALA 140 H 0.36 0.72 0.43 -0.55 8.40 9.36 2e5aA1 ALA 140 HA 0.13 0.09 0.36 -0.75 4.34 4.17 2e5aA1 ALA 140 HB3 0.27 0.00 0.06 -0.04 1.41 1.70 2e5aA1 SER 141 H 0.04 0.28 0.25 -0.55 8.46 8.49 2e5aA1 SER 141 HA -0.17 0.14 0.88 -0.75 4.49 4.58 2e5aA1 SER 141 HB2 0.10 0.13 0.15 -0.04 3.95 4.28 2e5aA1 SER 141 HB3 0.06 -0.00 -0.20 -0.04 3.93 3.75 2e5aA1 LYS 142 H -0.61 0.70 0.38 -0.55 8.42 8.33 2e5aA1 LYS 142 HA -0.27 0.11 0.83 -0.75 4.32 4.24 2e5aA1 LYS 142 HB2 -0.47 -0.02 -0.21 -0.04 1.87 1.13 2e5aA1 LYS 142 HB3 -1.77 -0.04 -0.00 -0.04 1.79 -0.07 2e5aA1 LYS 142 HG2 -0.39 -0.04 -0.18 -0.04 1.46 0.82 2e5aA1 LYS 142 HG3 -0.26 0.09 -0.32 -0.04 1.46 0.94 2e5aA1 LYS 142 HD2 -0.10 -0.03 0.10 -0.04 1.69 1.61 2e5aA1 LYS 142 HD3 -0.05 0.04 -0.23 -0.04 1.68 1.39 2e5aA1 LYS 142 HE2 0.00 0.15 0.04 -0.04 2.99 3.15 2e5aA1 LYS 142 HE3 0.03 0.04 0.04 -0.04 2.99 3.05 2e5aA1 ILE 143 H -0.17 0.22 0.20 -0.55 8.25 7.96 2e5aA1 ILE 143 HA -0.12 0.14 1.06 -0.75 4.18 4.50 2e5aA1 ILE 143 HB -0.12 -0.01 0.13 -0.04 1.89 1.85 2e5aA1 ILE 143 HG12 -0.29 -0.07 -0.07 -0.04 1.49 1.02 2e5aA1 ILE 143 HG13 -0.28 0.03 -0.01 -0.04 1.21 0.91 2e5aA1 ILE 143 HG23 -0.12 0.02 -0.02 -0.04 0.93 0.77 2e5aA1 ILE 143 HD13 -0.87 0.02 -0.11 -0.04 0.88 -0.12 2e5aA1 GLY 144 H -0.00 0.87 0.40 -0.55 8.43 9.15 2e5aA1 GLY 144 HA2 0.04 0.19 0.86 -0.51 4.01 4.59 2e5aA1 GLY 144 HA3 -0.14 0.01 0.36 -0.51 4.01 3.72 2e5aA1 ARG 145 H -0.09 0.16 0.16 -0.55 8.46 8.14 2e5aA1 ARG 145 HA -0.06 0.06 0.43 -0.75 4.34 4.02 2e5aA1 ARG 145 HB2 -0.06 0.00 0.16 -0.04 1.90 1.96 2e5aA1 ARG 145 HB3 -0.11 0.01 0.17 -0.04 1.80 1.84 2e5aA1 ARG 145 HG2 -0.08 0.04 -0.12 -0.04 1.67 1.47 2e5aA1 ARG 145 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 2e5aA1 ARG 145 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 2e5aA1 ARG 145 HD3 -0.06 0.03 0.03 -0.04 3.22 3.17 2e5aA1 ASN 146 H -0.21 0.09 -0.09 -0.55 8.53 7.78 2e5aA1 ASN 146 HA -0.08 0.18 0.88 -0.75 4.76 4.99 2e5aA1 ASN 146 HB2 -0.18 0.19 0.03 -0.04 2.88 2.88 2e5aA1 ASN 146 HB3 -0.10 -0.02 0.09 -0.04 2.79 2.72 2e5aA1 ASN 146 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.83 2e5aA1 ASN 146 HD22 -0.06 -0.01 -0.02 -0.04 7.74 7.61 2e5aA1 ALA 147 H -0.20 0.13 -0.11 -0.55 8.40 7.67 2e5aA1 ALA 147 HA 0.01 0.07 0.91 -0.75 4.34 4.58 2e5aA1 ALA 147 HB3 -0.04 0.06 -0.08 -0.04 1.41 1.31 2e5aA1 ALA 148 H 0.13 0.74 0.25 -0.55 8.40 8.98 2e5aA1 ALA 148 HA 0.00 0.19 0.94 -0.75 4.34 4.72 2e5aA1 ALA 148 HB3 -0.10 -0.01 -0.03 -0.04 1.41 1.24 2e5aA1 TYR 149 H -0.22 0.73 0.36 -0.55 8.29 8.61 2e5aA1 TYR 149 HA 0.06 0.34 0.62 -0.75 4.56 4.83 2e5aA1 TYR 149 HB2 -0.54 0.00 -0.10 -0.04 3.06 2.39 2e5aA1 TYR 149 HB3 -0.14 0.06 -0.02 -0.04 2.98 2.83 2e5aA1 TYR 149 HD2 -0.12 0.02 -0.29 -0.04 7.15 6.72 2e5aA1 TYR 149 HE2 -0.70 0.00 -0.18 -0.04 6.85 5.94 2e5aA1 HIS 150 H 0.27 0.63 0.27 -0.55 8.41 9.04 2e5aA1 HIS 150 HA 0.06 0.19 1.02 -0.75 4.63 5.14 2e5aA1 HIS 150 HB2 0.05 -0.07 0.03 -0.04 3.26 3.24 2e5aA1 HIS 150 HB3 0.11 0.02 0.19 -0.04 3.20 3.48 2e5aA1 HIS 150 HD2 0.07 0.35 0.09 -0.04 6.97 7.43 2e5aA1 HIS 150 HE1 -0.14 0.02 -0.04 -0.04 7.75 7.54 2e5aA1 HIS 151 H 0.26 0.47 0.28 -0.55 8.41 8.87 2e5aA1 HIS 151 HA 0.02 0.44 1.25 -0.75 4.63 5.59 2e5aA1 HIS 151 HB2 0.20 0.04 0.02 -0.04 3.26 3.48 2e5aA1 HIS 151 HB3 0.22 -0.08 -0.02 -0.04 3.20 3.28 2e5aA1 HIS 151 HD2 0.20 -0.02 0.06 -0.04 6.97 7.16 2e5aA1 HIS 151 HE1 0.35 -0.09 -0.10 -0.04 7.75 7.86 2e5aA1 CYS 152 H 0.02 0.55 0.42 -0.55 8.50 8.94 2e5aA1 CYS 152 HA 0.05 0.27 0.90 -0.75 4.58 5.06 2e5aA1 CYS 152 HB2 0.06 0.03 0.11 -0.04 2.97 3.12 2e5aA1 CYS 152 HB3 0.10 -0.03 -0.08 -0.04 2.97 2.91 2e5aA1 THR 153 H -0.04 0.28 0.35 -0.55 8.28 8.33 2e5aA1 THR 153 HA -0.30 0.26 0.97 -0.75 4.39 4.57 2e5aA1 THR 153 HB -0.18 -0.04 0.11 -0.04 4.32 4.17 2e5aA1 THR 153 HG23 -0.13 0.02 -0.06 -0.04 1.22 1.01 2e5aA1 LEU 154 H -0.21 0.22 0.24 -0.55 8.37 8.07 2e5aA1 LEU 154 HA -0.06 0.25 0.63 -0.75 4.35 4.41 2e5aA1 LEU 154 HB2 -0.09 0.09 -0.20 -0.04 1.64 1.39 2e5aA1 LEU 154 HB3 -0.11 -0.17 0.19 -0.04 1.64 1.51 2e5aA1 LEU 154 HG -0.04 -0.05 -0.11 -0.04 1.64 1.40 2e5aA1 LEU 154 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 2e5aA1 LEU 154 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 2e5aA1 LEU 155 H -0.04 0.71 0.32 -0.55 8.37 8.82 2e5aA1 LEU 155 HA -0.07 -0.01 0.75 -0.75 4.35 4.26 2e5aA1 LEU 155 HB2 -0.02 0.17 0.37 -0.04 1.64 2.12 2e5aA1 LEU 155 HB3 -0.02 -0.13 0.06 -0.04 1.64 1.51 2e5aA1 LEU 155 HG -0.03 0.05 0.00 -0.04 1.64 1.62 2e5aA1 LEU 155 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 2e5aA1 LEU 155 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 2e5aA1 CYS 156 H -0.07 0.54 0.56 -0.55 8.50 8.99 2e5aA1 CYS 156 HA -0.04 0.06 1.05 -0.75 4.58 4.90 2e5aA1 CYS 156 HB2 -0.06 0.01 0.22 -0.04 2.97 3.11 2e5aA1 CYS 156 HB3 -0.04 0.12 0.07 -0.04 2.97 3.08 2e5aA1 GLY 157 H -0.04 0.51 0.37 -0.55 8.43 8.73 2e5aA1 GLY 157 HA2 -0.02 0.18 0.80 -0.51 4.01 4.46 2e5aA1 GLY 157 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 2e5aA1 THR 158 H -0.01 0.12 -0.03 -0.55 8.28 7.81 2e5aA1 THR 158 HA 0.04 -0.02 0.39 -0.75 4.39 4.04 2e5aA1 THR 158 HB 0.02 0.03 -0.02 -0.04 4.32 4.30 2e5aA1 THR 158 HG23 0.16 0.02 -0.33 -0.04 1.22 1.02 2e5aA1 ASP 159 H 0.15 0.13 0.12 -0.55 8.40 8.25 2e5aA1 ASP 159 HA 0.07 0.09 0.50 -0.75 4.63 4.54 2e5aA1 ASP 159 HB2 0.13 0.08 0.18 -0.04 2.71 3.06 2e5aA1 ASP 159 HB3 0.30 -0.00 0.19 -0.04 2.70 3.16 2e5aA1 GLY 160 H 0.04 0.29 0.29 -0.55 8.43 8.50 2e5aA1 GLY 160 HA2 0.05 0.07 0.23 -0.51 4.01 3.86 2e5aA1 GLY 160 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 2e5aA1 THR 161 H 0.04 0.09 -0.05 -0.55 8.28 7.81 2e5aA1 THR 161 HA 0.02 0.17 0.57 -0.75 4.39 4.39 2e5aA1 THR 161 HB 0.03 0.08 -0.00 -0.04 4.32 4.39 2e5aA1 THR 161 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2e5aA1 PHE 162 H 0.16 0.00 -0.28 -0.55 8.34 7.67 2e5aA1 PHE 162 HA -0.09 0.13 0.52 -0.75 4.62 4.42 2e5aA1 PHE 162 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.08 2e5aA1 PHE 162 HB3 -0.07 0.07 0.04 -0.04 3.06 3.06 2e5aA1 PHE 162 HD2 -0.06 -0.04 -0.01 -0.04 7.28 7.13 2e5aA1 PHE 162 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.32 2e5aA1 PHE 162 HZ -0.03 0.08 -0.03 -0.04 7.32 7.30 2e5aA1 LEU 163 H 0.00 0.48 -0.13 -0.55 8.37 8.18 2e5aA1 LEU 163 HA -0.52 0.02 0.36 -0.75 4.35 3.46 2e5aA1 LEU 163 HB2 0.14 -0.01 -0.03 -0.04 1.64 1.70 2e5aA1 LEU 163 HB3 0.02 0.12 0.11 -0.04 1.64 1.85 2e5aA1 LEU 163 HG 0.11 -0.05 -0.04 -0.04 1.64 1.62 2e5aA1 LEU 163 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 2e5aA1 LEU 163 HD23 0.01 0.02 -0.23 -0.04 0.89 0.65 2e5aA1 SER 164 H -0.05 0.40 -0.23 -0.55 8.46 8.03 2e5aA1 SER 164 HA -0.05 0.06 0.33 -0.75 4.49 4.07 2e5aA1 SER 164 HB2 -0.02 0.01 -0.00 -0.04 3.95 3.89 2e5aA1 SER 164 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2e5aA1 SER 165 H -0.11 0.25 -0.36 -0.55 8.46 7.70 2e5aA1 SER 165 HA -0.06 0.09 0.45 -0.75 4.49 4.21 2e5aA1 SER 165 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.91 2e5aA1 SER 165 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 2e5aA1 LEU 166 H -0.39 0.48 -0.13 -0.55 8.37 7.78 2e5aA1 LEU 166 HA -0.23 0.03 0.47 -0.75 4.35 3.87 2e5aA1 LEU 166 HB2 -0.57 0.08 0.05 -0.04 1.64 1.16 2e5aA1 LEU 166 HB3 -0.35 -0.05 -0.00 -0.04 1.64 1.20 2e5aA1 LEU 166 HG -1.17 0.10 0.03 -0.04 1.64 0.56 2e5aA1 LEU 166 HD13 -1.43 -0.04 -0.13 -0.04 0.93 -0.71 2e5aA1 LEU 166 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.34 2e5aA1 LEU 167 H -0.15 0.29 -0.47 -0.55 8.37 7.49 2e5aA1 LEU 167 HA -0.07 0.19 0.75 -0.75 4.35 4.47 2e5aA1 LEU 167 HB2 -0.06 0.02 0.04 -0.04 1.64 1.60 2e5aA1 LEU 167 HB3 -0.04 0.00 0.15 -0.04 1.64 1.71 2e5aA1 LEU 167 HG -0.10 0.20 -0.06 -0.04 1.64 1.64 2e5aA1 LEU 167 HD13 0.00 -0.05 -0.12 -0.04 0.93 0.72 2e5aA1 LEU 167 HD23 -0.05 -0.01 -0.32 -0.04 0.89 0.48 2e5aA1 LYS 168 H -0.07 0.27 -0.52 -0.55 8.42 7.55 2e5aA1 LYS 168 HA -0.02 0.12 0.83 -0.75 4.32 4.50 2e5aA1 LYS 168 HB2 -0.03 0.05 0.04 -0.04 1.87 1.89 2e5aA1 LYS 168 HB3 -0.04 0.04 0.19 -0.04 1.79 1.93 2e5aA1 LYS 168 HG2 -0.02 0.04 -0.23 -0.04 1.46 1.21 2e5aA1 LYS 168 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 2e5aA1 LYS 168 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 2e5aA1 LYS 168 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2e5aA1 LYS 168 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.89 2e5aA1 LYS 168 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2e5aA1 SER 169 H 0.02 0.24 -0.12 -0.55 8.46 8.05 2e5aA1 SER 169 HA 0.06 0.05 0.05 -0.75 4.49 3.90 2e5aA1 SER 169 HB2 0.11 -0.05 -0.44 -0.04 3.95 3.53 2e5aA1 SER 169 HB3 0.08 0.03 0.03 -0.04 3.93 4.04 2e5aA1 PRO 170 HA -0.05 0.15 0.68 -0.51 4.44 4.70 2e5aA1 PRO 170 HB2 -0.19 -0.00 0.11 -0.04 2.28 2.16 2e5aA1 PRO 170 HB3 -0.12 0.02 0.10 -0.04 2.02 1.98 2e5aA1 PRO 170 HG2 -0.71 0.04 0.02 -0.04 2.03 1.33 2e5aA1 PRO 170 HG3 -0.23 -0.07 0.11 -0.04 2.03 1.79 2e5aA1 PRO 170 HD2 -0.15 0.14 0.28 -0.04 3.68 3.91 2e5aA1 PRO 170 HD3 -0.07 0.17 0.26 -0.04 3.65 3.97 2e5aA1 TYR 171 H 0.12 0.14 -0.12 -0.55 8.29 7.88 2e5aA1 TYR 171 HA 0.09 0.05 0.59 -0.75 4.56 4.54 2e5aA1 TYR 171 HB2 0.15 0.20 0.14 -0.04 3.06 3.50 2e5aA1 TYR 171 HB3 0.16 0.01 -0.01 -0.04 2.98 3.11 2e5aA1 TYR 171 HD2 0.16 0.16 0.15 -0.04 7.15 7.57 2e5aA1 TYR 171 HE2 0.13 -0.17 -0.11 -0.04 6.85 6.66 2e5aA1 GLN 172 H 0.15 0.17 0.24 -0.55 8.47 8.48 2e5aA1 GLN 172 HA 0.08 0.14 0.75 -0.75 4.36 4.58 2e5aA1 GLN 172 HB2 0.06 -0.01 0.13 -0.04 2.15 2.29 2e5aA1 GLN 172 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 2e5aA1 GLN 172 HG2 0.03 0.21 -0.15 -0.04 2.40 2.45 2e5aA1 GLN 172 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 2e5aA1 GLN 172 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 2e5aA1 GLN 172 HE22 0.02 0.09 -0.31 -0.04 7.69 7.45 2e5aA1 GLY 173 H 0.05 0.16 0.20 -0.55 8.43 8.29 2e5aA1 GLY 173 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 2e5aA1 GLY 173 HA3 0.04 0.23 0.39 -0.51 4.01 4.16 2e5aA1 ILE 174 H 0.07 0.09 -0.17 -0.55 8.25 7.70 2e5aA1 ILE 174 HA 0.10 0.30 0.79 -0.75 4.18 4.61 2e5aA1 ILE 174 HB 0.05 0.00 0.03 -0.04 1.89 1.93 2e5aA1 ILE 174 HG12 0.07 0.03 -0.14 -0.04 1.49 1.41 2e5aA1 ILE 174 HG13 0.12 -0.00 -0.34 -0.04 1.21 0.94 2e5aA1 ILE 174 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 2e5aA1 ILE 174 HD13 0.07 0.01 -0.23 -0.04 0.88 0.69 2e5aA1 ARG 175 H 0.09 0.66 0.37 -0.55 8.46 9.03 2e5aA1 ARG 175 HA 0.04 0.14 0.90 -0.75 4.34 4.67 2e5aA1 ARG 175 HB2 0.05 -0.07 0.21 -0.04 1.90 2.05 2e5aA1 ARG 175 HB3 0.04 -0.02 0.04 -0.04 1.80 1.83 2e5aA1 ARG 175 HG2 0.04 0.03 -0.05 -0.04 1.67 1.65 2e5aA1 ARG 175 HG3 0.05 0.09 -0.15 -0.04 1.67 1.62 2e5aA1 ARG 175 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 2e5aA1 ARG 175 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 2e5aA1 SER 176 H 0.04 0.33 0.17 -0.55 8.46 8.45 2e5aA1 SER 176 HA 0.07 0.13 0.58 -0.75 4.49 4.52 2e5aA1 SER 176 HB2 0.09 0.18 0.19 -0.04 3.95 4.37 2e5aA1 SER 176 HB3 0.07 0.02 -0.20 -0.04 3.93 3.78 2e5aA1 ASN 177 H 0.04 0.24 0.13 -0.55 8.53 8.39 2e5aA1 ASN 177 HA 0.01 0.23 0.89 -0.75 4.76 5.15 2e5aA1 ASN 177 HB2 0.02 -0.00 0.11 -0.04 2.88 2.96 2e5aA1 ASN 177 HB3 0.01 -0.00 0.21 -0.04 2.79 2.96 2e5aA1 ASN 177 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 2e5aA1 ASN 177 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71 2e5aA1 ALA 178 H 0.02 -0.01 -0.15 -0.55 8.40 7.71 2e5aA1 ALA 178 HA 0.03 0.11 0.59 -0.75 4.34 4.31 2e5aA1 ALA 178 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2e5aA1 THR 179 H 0.04 0.49 0.23 -0.55 8.28 8.48 2e5aA1 THR 179 HA 0.01 0.01 0.48 -0.75 4.39 4.14 2e5aA1 THR 179 HB 0.05 -0.03 -0.06 -0.04 4.32 4.24 2e5aA1 THR 179 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.11 2e5aA1 ALA 180 H 0.01 0.08 0.19 -0.55 8.40 8.13 2e5aA1 ALA 180 HA 0.00 0.09 0.68 -0.75 4.34 4.36 2e5aA1 ALA 180 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2e5aA1 SER 181 H -0.00 0.16 0.17 -0.55 8.46 8.24 2e5aA1 SER 181 HA 0.01 0.06 0.77 -0.75 4.49 4.58 2e5aA1 SER 181 HB2 -0.00 0.12 0.07 -0.04 3.95 4.10 2e5aA1 SER 181 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 2e5aA1 THR 182 H 0.01 0.13 0.05 -0.55 8.28 7.92 2e5aA1 THR 182 HA 0.01 0.22 0.84 -0.75 4.39 4.71 2e5aA1 THR 182 HB 0.02 -0.07 0.17 -0.04 4.32 4.39 2e5aA1 THR 182 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 2e5aA1 PRO 183 HA 0.01 0.03 0.51 -0.51 4.44 4.48 2e5aA1 PRO 183 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 2e5aA1 PRO 183 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2e5aA1 PRO 183 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2e5aA1 PRO 183 HG3 0.00 0.09 0.03 -0.04 2.03 2.11 2e5aA1 PRO 183 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2e5aA1 PRO 183 HD3 0.01 0.29 -0.14 -0.04 3.65 3.76 2e5aA1 ALA 184 H 0.02 0.23 0.23 -0.55 8.40 8.33 2e5aA1 ALA 184 HA 0.02 0.13 0.74 -0.75 4.34 4.47 2e5aA1 ALA 184 HB3 0.02 0.02 -0.04 -0.04 1.41 1.38 2e5aA1 LEU 185 H 0.04 0.18 0.18 -0.55 8.37 8.22 2e5aA1 LEU 185 HA 0.08 0.08 0.78 -0.75 4.35 4.53 2e5aA1 LEU 185 HB2 0.10 0.11 0.22 -0.04 1.64 2.03 2e5aA1 LEU 185 HB3 0.27 0.03 0.05 -0.04 1.64 1.95 2e5aA1 LEU 185 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 2e5aA1 LEU 185 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 2e5aA1 LEU 185 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 2e5aA1 VAL 186 H 0.07 0.17 0.21 -0.55 8.24 8.15 2e5aA1 VAL 186 HA 0.10 0.17 1.08 -0.75 4.13 4.74 2e5aA1 VAL 186 HB 0.04 0.13 0.15 -0.04 2.12 2.40 2e5aA1 VAL 186 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 2e5aA1 VAL 186 HG23 0.03 -0.03 -0.08 -0.04 0.95 0.82 2e5aA1 LYS 187 H 0.05 0.55 0.14 -0.55 8.42 8.61 2e5aA1 LYS 187 HA -0.08 0.05 0.55 -0.75 4.32 4.08 2e5aA1 LYS 187 HB2 -0.17 -0.02 -0.29 -0.04 1.87 1.35 2e5aA1 LYS 187 HB3 -0.05 0.03 -0.14 -0.04 1.79 1.59 2e5aA1 LYS 187 HG2 -0.17 -0.01 0.08 -0.04 1.46 1.32 2e5aA1 LYS 187 HG3 -0.32 0.02 0.10 -0.04 1.46 1.22 2e5aA1 LYS 187 HD2 -1.14 0.00 -0.07 -0.04 1.69 0.44 2e5aA1 LYS 187 HD3 -0.24 -0.00 -0.09 -0.04 1.68 1.31 2e5aA1 LYS 187 HE2 -0.18 -0.04 -0.11 -0.04 2.99 2.62 2e5aA1 LYS 187 HE3 -0.33 -0.00 -0.05 -0.04 2.99 2.57 2e5aA1 ASN 188 H -0.06 0.10 0.11 -0.55 8.53 8.14 2e5aA1 ASN 188 HA -0.02 0.19 0.66 -0.75 4.76 4.83 2e5aA1 ASN 188 HB2 -0.04 -0.03 0.06 -0.04 2.88 2.84 2e5aA1 ASN 188 HB3 -0.03 0.19 -0.03 -0.04 2.79 2.88 2e5aA1 ASN 188 HD21 0.01 0.68 -0.08 -0.04 7.03 7.60 2e5aA1 ASN 188 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.59 2e5aA1 LEU 189 H -0.03 0.54 0.40 -0.55 8.37 8.73 2e5aA1 LEU 189 HA -0.04 0.06 0.65 -0.75 4.35 4.26 2e5aA1 LEU 189 HB2 -0.03 0.02 0.34 -0.04 1.64 1.93 2e5aA1 LEU 189 HB3 -0.03 0.01 0.12 -0.04 1.64 1.69 2e5aA1 LEU 189 HG -0.02 0.14 0.15 -0.04 1.64 1.86 2e5aA1 LEU 189 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2e5aA1 LEU 189 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 2e5aA1 MET 190 H -0.03 0.52 0.09 -0.55 8.47 8.50 2e5aA1 MET 190 HA -0.01 0.27 0.15 -0.75 4.52 4.17 2e5aA1 MET 190 HB2 -0.02 0.11 0.12 -0.04 2.15 2.32 2e5aA1 MET 190 HB3 -0.02 -0.03 -0.02 -0.04 2.03 1.92 2e5aA1 MET 190 HG2 -0.01 -0.01 -0.33 -0.04 2.63 2.24 2e5aA1 MET 190 HG3 -0.02 0.24 -0.25 -0.04 2.56 2.49 2e5aA1 MET 190 HE3 -0.01 0.05 -0.00 -0.04 2.10 2.10 2e5aA1 GLU 191 H -0.04 0.11 -0.58 -0.55 8.60 7.54 2e5aA1 GLU 191 HA -0.04 0.10 0.59 -0.75 4.29 4.19 2e5aA1 GLU 191 HB2 -0.08 0.20 0.08 -0.04 2.09 2.25 2e5aA1 GLU 191 HB3 -0.09 0.03 -0.01 -0.04 1.99 1.89 2e5aA1 GLU 191 HG2 -0.05 0.04 0.01 -0.04 2.34 2.30 2e5aA1 GLU 191 HG3 -0.05 -0.11 0.01 -0.04 2.34 2.15 2e5aA1 LYS 192 H -0.05 0.22 -0.22 -0.55 8.42 7.82 2e5aA1 LYS 192 HA -0.04 0.07 0.57 -0.75 4.32 4.16 2e5aA1 LYS 192 HB2 -0.06 -0.06 0.09 -0.04 1.87 1.80 2e5aA1 LYS 192 HB3 -0.10 0.14 0.17 -0.04 1.79 1.96 2e5aA1 LYS 192 HG2 -0.18 -0.04 -0.00 -0.04 1.46 1.20 2e5aA1 LYS 192 HG3 -0.14 0.03 -0.08 -0.04 1.46 1.23 2e5aA1 LYS 192 HD2 -0.02 0.02 0.06 -0.04 1.69 1.72 2e5aA1 LYS 192 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 2e5aA1 LYS 192 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.92 2e5aA1 LYS 192 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 2e5aA1 ASP 193 H -0.03 0.44 -0.07 -0.55 8.40 8.19 2e5aA1 ASP 193 HA 0.05 0.17 0.64 -0.75 4.63 4.74 2e5aA1 ASP 193 HB2 0.14 0.14 -0.11 -0.04 2.71 2.84 2e5aA1 ASP 193 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 2e5aA1 PRO 194 HA -0.00 0.08 0.39 -0.51 4.44 4.39 2e5aA1 PRO 194 HB2 0.01 -0.00 -0.02 -0.04 2.28 2.23 2e5aA1 PRO 194 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.10 2e5aA1 PRO 194 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 2e5aA1 PRO 194 HG3 -0.00 0.15 0.06 -0.04 2.03 2.20 2e5aA1 PRO 194 HD2 0.03 0.08 0.13 -0.04 3.68 3.88 2e5aA1 PRO 194 HD3 0.02 0.25 -0.06 -0.04 3.65 3.82 2e5aA1 THR 195 H 0.03 0.11 -0.62 -0.55 8.28 7.26 2e5aA1 THR 195 HA 0.01 0.11 0.65 -0.75 4.39 4.41 2e5aA1 THR 195 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 2e5aA1 THR 195 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 2e5aA1 LEU 196 H 0.02 0.59 -0.14 -0.55 8.37 8.30 2e5aA1 LEU 196 HA 0.01 0.09 0.40 -0.75 4.35 4.10 2e5aA1 LEU 196 HB2 -0.01 0.09 -0.00 -0.04 1.64 1.69 2e5aA1 LEU 196 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.61 2e5aA1 LEU 196 HG 0.06 -0.04 -0.05 -0.04 1.64 1.57 2e5aA1 LEU 196 HD13 -0.04 0.02 0.00 -0.04 0.93 0.88 2e5aA1 LEU 196 HD23 0.04 0.01 -0.14 -0.04 0.89 0.77 2e5aA1 THR 197 H -0.00 0.53 -0.16 -0.55 8.28 8.09 2e5aA1 THR 197 HA -0.02 0.10 0.47 -0.75 4.39 4.18 2e5aA1 THR 197 HB -0.02 -0.11 0.12 -0.04 4.32 4.27 2e5aA1 THR 197 HG23 -0.01 0.06 -0.01 -0.04 1.22 1.22 2e5aA1 CYS 198 H -0.04 0.17 0.13 -0.55 8.50 8.22 2e5aA1 CYS 198 HA -0.05 0.11 0.35 -0.75 4.58 4.23 2e5aA1 CYS 198 HB2 -0.05 -0.03 0.14 -0.04 2.97 3.00 2e5aA1 CYS 198 HB3 -0.07 0.06 -0.04 -0.04 2.97 2.88 2e5aA1 GLU 199 H -0.03 0.10 -0.09 -0.55 8.60 8.03 2e5aA1 GLU 199 HA -0.03 0.08 0.33 -0.75 4.29 3.92 2e5aA1 GLU 199 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 2e5aA1 GLU 199 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.98 2e5aA1 GLU 199 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 2e5aA1 GLU 199 HG3 -0.03 0.04 0.03 -0.04 2.34 2.33 2e5aA1 VAL 200 H -0.02 0.06 -0.34 -0.55 8.24 7.39 2e5aA1 VAL 200 HA -0.01 0.06 0.38 -0.75 4.13 3.81 2e5aA1 VAL 200 HB -0.00 0.03 0.17 -0.04 2.12 2.28 2e5aA1 VAL 200 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 2e5aA1 VAL 200 HG23 -0.00 0.02 0.08 -0.04 0.95 1.00 2e5aA1 VAL 201 H -0.02 0.50 -0.16 -0.55 8.24 8.01 2e5aA1 VAL 201 HA -0.00 0.08 0.42 -0.75 4.13 3.87 2e5aA1 VAL 201 HB -0.04 0.01 0.03 -0.04 2.12 2.08 2e5aA1 VAL 201 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 2e5aA1 VAL 201 HG23 -0.01 0.06 -0.12 -0.04 0.95 0.84 2e5aA1 ILE 202 H -0.04 0.81 -0.01 -0.55 8.25 8.47 2e5aA1 ILE 202 HA -0.05 0.00 0.42 -0.75 4.18 3.79 2e5aA1 ILE 202 HB -0.04 0.10 0.10 -0.04 1.89 2.01 2e5aA1 ILE 202 HG12 -0.09 -0.03 -0.03 -0.04 1.49 1.30 2e5aA1 ILE 202 HG13 -0.08 0.04 0.01 -0.04 1.21 1.14 2e5aA1 ILE 202 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2e5aA1 ILE 202 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.56 2e5aA1 ASN 203 H -0.02 0.53 -0.18 -0.55 8.53 8.31 2e5aA1 ASN 203 HA -0.01 -0.02 0.34 -0.75 4.76 4.32 2e5aA1 ASN 203 HB2 -0.01 0.13 0.14 -0.04 2.88 3.11 2e5aA1 ASN 203 HB3 0.00 -0.02 0.00 -0.04 2.79 2.73 2e5aA1 ASN 203 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.87 2e5aA1 ASN 203 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.63 2e5aA1 ALA 204 H 0.00 0.46 -0.25 -0.55 8.40 8.07 2e5aA1 ALA 204 HA 0.03 0.01 0.44 -0.75 4.34 4.06 2e5aA1 ALA 204 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 2e5aA1 VAL 205 H 0.02 0.65 -0.14 -0.55 8.24 8.22 2e5aA1 VAL 205 HA 0.08 0.02 0.47 -0.75 4.13 3.95 2e5aA1 VAL 205 HB -0.01 0.07 0.12 -0.04 2.12 2.25 2e5aA1 VAL 205 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 2e5aA1 VAL 205 HG23 0.03 0.05 -0.03 -0.04 0.95 0.95 2e5aA1 ALA 206 H 0.01 0.70 -0.01 -0.55 8.40 8.55 2e5aA1 ALA 206 HA 0.05 0.00 0.36 -0.75 4.34 3.99 2e5aA1 ALA 206 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2e5aA1 THR 207 H 0.05 0.62 -0.22 -0.55 8.28 8.18 2e5aA1 THR 207 HA 0.07 -0.03 0.36 -0.75 4.39 4.03 2e5aA1 THR 207 HB 0.05 0.13 0.15 -0.04 4.32 4.61 2e5aA1 THR 207 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 2e5aA1 GLU 208 H 0.09 0.54 -0.16 -0.55 8.60 8.52 2e5aA1 GLU 208 HA 0.08 -0.01 0.42 -0.75 4.29 4.02 2e5aA1 GLU 208 HB2 0.08 0.04 0.11 -0.04 2.09 2.27 2e5aA1 GLU 208 HB3 0.13 0.09 0.15 -0.04 1.99 2.31 2e5aA1 GLU 208 HG2 0.09 0.14 0.04 -0.04 2.34 2.57 2e5aA1 GLU 208 HG3 0.11 -0.04 -0.18 -0.04 2.34 2.19 2e5aA1 TYR 209 H 0.26 0.66 -0.16 -0.55 8.29 8.50 2e5aA1 TYR 209 HA 0.24 -0.01 0.40 -0.75 4.56 4.44 2e5aA1 TYR 209 HB2 0.13 0.02 0.04 -0.04 3.06 3.20 2e5aA1 TYR 209 HB3 0.09 0.10 0.05 -0.04 2.98 3.18 2e5aA1 TYR 209 HD2 0.20 0.01 -0.20 -0.04 7.15 7.12 2e5aA1 TYR 209 HE2 0.10 -0.01 -0.13 -0.04 6.85 6.76 2e5aA1 ALA 210 H 0.22 0.63 -0.20 -0.55 8.40 8.50 2e5aA1 ALA 210 HA 0.19 0.01 0.26 -0.75 4.34 4.04 2e5aA1 ALA 210 HB3 0.12 0.05 -0.04 -0.04 1.41 1.50 2e5aA1 THR 211 H 0.08 0.53 -0.07 -0.55 8.28 8.28 2e5aA1 THR 211 HA 0.04 0.00 0.40 -0.75 4.39 4.07 2e5aA1 THR 211 HB 0.04 0.09 0.12 -0.04 4.32 4.53 2e5aA1 THR 211 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2e5aA1 SER 212 H 0.03 0.51 -0.22 -0.55 8.46 8.23 2e5aA1 SER 212 HA -0.09 -0.01 0.35 -0.75 4.49 3.98 2e5aA1 SER 212 HB2 -0.11 0.07 0.08 -0.04 3.95 3.96 2e5aA1 SER 212 HB3 -0.24 -0.09 0.05 -0.04 3.93 3.61 2e5aA1 HIS 213 H 0.01 0.38 -0.34 -0.55 8.41 7.93 2e5aA1 HIS 213 HA -0.06 0.13 0.87 -0.75 4.63 4.81 2e5aA1 HIS 213 HB2 -0.19 0.09 0.01 -0.04 3.26 3.13 2e5aA1 HIS 213 HB3 -0.07 0.05 0.10 -0.04 3.20 3.23 2e5aA1 HIS 213 HD2 -0.05 0.00 0.00 -0.04 6.97 6.88 2e5aA1 HIS 213 HE1 -0.28 -0.09 -0.09 -0.04 7.75 7.25 2e5aA1 GLN 214 H 0.03 0.25 -0.19 -0.55 8.47 8.01 2e5aA1 GLN 214 HA 0.04 -0.01 0.34 -0.75 4.36 3.97 2e5aA1 GLN 214 HB2 0.03 0.16 -0.10 -0.04 2.15 2.20 2e5aA1 GLN 214 HB3 0.03 -0.10 0.19 -0.04 2.02 2.10 2e5aA1 GLN 214 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 2e5aA1 GLN 214 HG3 -0.01 0.06 -0.19 -0.04 2.39 2.21 2e5aA1 GLN 214 HE21 -0.00 -0.08 -0.01 -0.04 6.97 6.84 2e5aA1 GLN 214 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.65 2e5aA1 ILE 215 H 0.09 0.44 0.03 -0.55 8.25 8.26 2e5aA1 ILE 215 HA 0.08 0.15 0.84 -0.75 4.18 4.49 2e5aA1 ILE 215 HB 0.12 -0.07 0.06 -0.04 1.89 1.96 2e5aA1 ILE 215 HG12 0.14 0.02 -0.16 -0.04 1.49 1.45 2e5aA1 ILE 215 HG13 0.16 -0.08 -0.25 -0.04 1.21 1.00 2e5aA1 ILE 215 HG23 0.10 0.09 -0.16 -0.04 0.93 0.92 2e5aA1 ILE 215 HD13 0.24 -0.02 -0.30 -0.04 0.88 0.76 2e5aA1 ASP 216 H 0.09 0.14 0.12 -0.55 8.40 8.20 2e5aA1 ASP 216 HA 0.07 0.04 0.47 -0.75 4.63 4.44 2e5aA1 ASP 216 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 2e5aA1 ASP 216 HB3 0.09 0.01 0.07 -0.04 2.70 2.83 2e5aA1 ASN 217 H 0.07 0.13 0.10 -0.55 8.53 8.28 2e5aA1 ASN 217 HA 0.10 0.14 0.49 -0.75 4.76 4.73 2e5aA1 ASN 217 HB2 0.06 0.05 0.12 -0.04 2.88 3.08 2e5aA1 ASN 217 HB3 0.05 -0.04 0.20 -0.04 2.79 2.96 2e5aA1 ASN 217 HD21 0.04 -0.00 0.01 -0.04 7.03 7.03 2e5aA1 ASN 217 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 2e5aA1 HIS 218 H 0.14 0.64 0.00 -0.55 8.41 8.65 2e5aA1 HIS 218 HA -0.04 0.11 0.85 -0.75 4.63 4.79 2e5aA1 HIS 218 HB2 -0.05 -0.03 -0.24 -0.04 3.26 2.90 2e5aA1 HIS 218 HB3 -0.07 0.04 -0.02 -0.04 3.20 3.11 2e5aA1 HIS 218 HD2 -0.08 0.00 -0.00 -0.04 6.97 6.84 2e5aA1 HIS 218 HE1 -0.33 -0.06 -0.07 -0.04 7.75 7.26 2e5aA1 ILE 219 H -0.37 0.15 0.04 -0.55 8.25 7.52 2e5aA1 ILE 219 HA -0.09 0.22 0.70 -0.75 4.18 4.26 2e5aA1 ILE 219 HB -0.18 -0.04 0.07 -0.04 1.89 1.71 2e5aA1 ILE 219 HG12 -0.05 0.04 -0.17 -0.04 1.49 1.27 2e5aA1 ILE 219 HG13 -0.07 -0.03 -0.20 -0.04 1.21 0.86 2e5aA1 ILE 219 HG23 -0.06 -0.02 -0.37 -0.04 0.93 0.45 2e5aA1 ILE 219 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 2e5aA1 HIS 220 H 0.12 0.82 0.31 -0.55 8.41 9.11 2e5aA1 HIS 220 HA -0.02 0.05 0.77 -0.75 4.63 4.68 2e5aA1 HIS 220 HB2 0.05 0.02 0.21 -0.04 3.26 3.50 2e5aA1 HIS 220 HB3 0.05 -0.00 0.02 -0.04 3.20 3.23 2e5aA1 HIS 220 HD2 0.11 0.13 0.15 -0.04 6.97 7.32 2e5aA1 HIS 220 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.73 2e5aA1 LEU 221 H 0.00 0.17 0.17 -0.55 8.37 8.17 2e5aA1 LEU 221 HA 0.05 0.25 0.72 -0.75 4.35 4.62 2e5aA1 LEU 221 HB2 0.01 -0.04 0.14 -0.04 1.64 1.72 2e5aA1 LEU 221 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 2e5aA1 LEU 221 HG -0.04 0.04 -0.04 -0.04 1.64 1.56 2e5aA1 LEU 221 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2e5aA1 LEU 221 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 2e5aA1 ILE 222 H 0.08 0.60 0.37 -0.55 8.25 8.74 2e5aA1 ILE 222 HA 0.08 0.19 0.95 -0.75 4.18 4.65 2e5aA1 ILE 222 HB 0.29 -0.03 -0.09 -0.04 1.89 2.01 2e5aA1 ILE 222 HG12 0.14 0.09 -0.25 -0.04 1.49 1.43 2e5aA1 ILE 222 HG13 0.07 -0.17 -0.16 -0.04 1.21 0.91 2e5aA1 ILE 222 HG23 0.12 0.06 -0.27 -0.04 0.93 0.80 2e5aA1 ILE 222 HD13 -0.18 0.01 -0.18 -0.04 0.88 0.49 2e5aA1 ASN 223 H 0.10 0.24 0.13 -0.55 8.53 8.45 2e5aA1 ASN 223 HA 0.01 0.16 0.96 -0.75 4.76 5.14 2e5aA1 ASN 223 HB2 0.00 0.11 0.05 -0.04 2.88 3.00 2e5aA1 ASN 223 HB3 0.01 -0.02 0.22 -0.04 2.79 2.96 2e5aA1 ASN 223 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.96 2e5aA1 ASN 223 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.73 2e5aA1 PRO 224 HA -0.33 0.17 0.33 -0.51 4.44 4.10 2e5aA1 PRO 224 HB2 -0.05 0.09 -0.03 -0.04 2.28 2.24 2e5aA1 PRO 224 HB3 -0.22 0.09 -0.00 -0.04 2.02 1.84 2e5aA1 PRO 224 HG2 -0.07 -0.00 -0.05 -0.04 2.03 1.86 2e5aA1 PRO 224 HG3 -0.01 0.03 -0.04 -0.04 2.03 1.97 2e5aA1 PRO 224 HD2 -0.03 0.06 0.26 -0.04 3.68 3.93 2e5aA1 PRO 224 HD3 -0.01 0.23 0.15 -0.04 3.65 3.98 2e5aA1 THR 225 H -0.07 0.02 -0.55 -0.55 8.28 7.13 2e5aA1 THR 225 HA -0.03 0.21 0.80 -0.75 4.39 4.62 2e5aA1 THR 225 HB -0.11 0.02 0.09 -0.04 4.32 4.28 2e5aA1 THR 225 HG23 -0.58 0.00 -0.09 -0.04 1.22 0.51 2e5aA1 ASP 226 H 0.03 0.42 -0.12 -0.55 8.40 8.18 2e5aA1 ASP 226 HA -0.04 0.06 0.53 -0.75 4.63 4.43 2e5aA1 ASP 226 HB2 -0.03 0.00 0.16 -0.04 2.71 2.81 2e5aA1 ASP 226 HB3 -0.07 0.09 0.25 -0.04 2.70 2.94 2e5aA1 GLU 227 H -0.03 0.26 0.23 -0.55 8.60 8.52 2e5aA1 GLU 227 HA -0.03 0.17 0.22 -0.75 4.29 3.90 2e5aA1 GLU 227 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 2e5aA1 GLU 227 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 2e5aA1 GLU 227 HG2 0.01 0.12 0.06 -0.04 2.34 2.48 2e5aA1 GLU 227 HG3 0.01 0.06 0.06 -0.04 2.34 2.42 2e5aA1 THR 228 H -0.09 -0.01 -0.30 -0.55 8.28 7.33 2e5aA1 THR 228 HA -0.08 0.17 0.54 -0.75 4.39 4.27 2e5aA1 THR 228 HB -0.12 0.04 -0.09 -0.04 4.32 4.11 2e5aA1 THR 228 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 2e5aA1 VAL 229 H -0.28 -0.03 -0.19 -0.55 8.24 7.19 2e5aA1 VAL 229 HA -0.43 0.16 0.64 -0.75 4.13 3.75 2e5aA1 VAL 229 HB -0.92 0.01 0.09 -0.04 2.12 1.26 2e5aA1 VAL 229 HG13 -1.26 0.01 -0.07 -0.04 0.97 -0.39 2e5aA1 VAL 229 HG23 -0.29 -0.03 0.00 -0.04 0.95 0.59 2e5aA1 PHE 230 H -0.39 0.43 -0.13 -0.55 8.34 7.70 2e5aA1 PHE 230 HA -1.26 0.29 0.80 -0.75 4.62 3.70 2e5aA1 PHE 230 HB2 -0.61 -0.06 0.04 -0.04 3.15 2.47 2e5aA1 PHE 230 HB3 -1.77 0.01 -0.04 -0.04 3.06 1.22 2e5aA1 PHE 230 HD2 -1.39 0.06 -0.08 -0.04 7.28 5.82 2e5aA1 PHE 230 HE2 -0.35 -0.03 -0.18 -0.04 7.38 6.79 2e5aA1 PHE 230 HZ -0.26 -0.01 -0.14 -0.04 7.32 6.86 2e5aA1 PRO 231 HA 0.05 -0.04 0.53 -0.51 4.44 4.47 2e5aA1 PRO 231 HB2 0.07 -0.01 -0.02 -0.04 2.28 2.28 2e5aA1 PRO 231 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 2e5aA1 PRO 231 HG2 0.21 0.02 0.04 -0.04 2.03 2.25 2e5aA1 PRO 231 HG3 0.07 0.05 0.01 -0.04 2.03 2.13 2e5aA1 PRO 231 HD2 0.20 0.23 -0.08 -0.04 3.68 3.98 2e5aA1 PRO 231 HD3 -0.05 0.21 -0.42 -0.04 3.65 3.36 2e5aA1 GLY 232 H 0.08 0.06 0.24 -0.55 8.43 8.26 2e5aA1 GLY 232 HA2 0.09 -0.05 0.35 -0.51 4.01 3.89 2e5aA1 GLY 232 HA3 0.16 0.23 0.52 -0.51 4.01 4.41 2e5aA1 ILE 233 H 0.09 0.44 -0.08 -0.55 8.25 8.16 2e5aA1 ILE 233 HA 0.16 0.12 0.30 -0.75 4.18 4.00 2e5aA1 ILE 233 HB -0.18 0.14 -0.04 -0.04 1.89 1.78 2e5aA1 ILE 233 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.33 2e5aA1 ILE 233 HG13 -0.04 -0.03 -0.09 -0.04 1.21 1.01 2e5aA1 ILE 233 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.66 2e5aA1 ILE 233 HD13 -0.52 -0.01 -0.11 -0.04 0.88 0.20 2e5aA1 ASN 234 H 0.05 0.09 -0.09 -0.55 8.53 8.03 2e5aA1 ASN 234 HA 0.07 0.10 0.43 -0.75 4.76 4.61 2e5aA1 ASN 234 HB2 0.05 -0.02 0.07 -0.04 2.88 2.94 2e5aA1 ASN 234 HB3 0.06 0.04 0.03 -0.04 2.79 2.88 2e5aA1 ASN 234 HD21 0.11 -0.01 0.07 -0.04 7.03 7.16 2e5aA1 ASN 234 HD22 0.32 -0.03 0.04 -0.04 7.74 8.04 2e5aA1 SER 235 H 0.04 0.13 -0.31 -0.55 8.46 7.78 2e5aA1 SER 235 HA 0.00 0.07 0.54 -0.75 4.49 4.34 2e5aA1 SER 235 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2e5aA1 SER 235 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 2e5aA1 LYS 236 H 0.02 0.31 -0.21 -0.55 8.42 7.99 2e5aA1 LYS 236 HA -0.07 0.06 0.52 -0.75 4.32 4.07 2e5aA1 LYS 236 HB2 0.01 0.16 0.17 -0.04 1.87 2.17 2e5aA1 LYS 236 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.68 2e5aA1 LYS 236 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2e5aA1 LYS 236 HG3 0.07 0.10 0.05 -0.04 1.46 1.64 2e5aA1 LYS 236 HD2 0.18 -0.00 -0.03 -0.04 1.69 1.79 2e5aA1 LYS 236 HD3 0.07 -0.05 -0.10 -0.04 1.68 1.55 2e5aA1 LYS 236 HE2 0.26 0.05 -0.16 -0.04 2.99 3.10 2e5aA1 LYS 236 HE3 0.41 -0.01 -0.16 -0.04 2.99 3.19 2e5aA1 ALA 237 H -0.07 0.46 -0.11 -0.55 8.40 8.13 2e5aA1 ALA 237 HA -0.15 0.12 0.36 -0.75 4.34 3.92 2e5aA1 ALA 237 HB3 -0.44 -0.01 -0.02 -0.04 1.41 0.90 2e5aA1 ILE 238 H -0.07 0.45 -0.24 -0.55 8.25 7.83 2e5aA1 ILE 238 HA -0.08 0.02 0.43 -0.75 4.18 3.80 2e5aA1 ILE 238 HB -0.02 0.10 0.19 -0.04 1.89 2.12 2e5aA1 ILE 238 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.41 2e5aA1 ILE 238 HG13 -0.02 0.15 0.09 -0.04 1.21 1.39 2e5aA1 ILE 238 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2e5aA1 ILE 238 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.74 2e5aA1 GLU 239 H -0.07 0.59 -0.08 -0.55 8.60 8.49 2e5aA1 GLU 239 HA -0.02 -0.04 0.38 -0.75 4.29 3.86 2e5aA1 GLU 239 HB2 -0.07 0.03 0.15 -0.04 2.09 2.16 2e5aA1 GLU 239 HB3 -0.18 0.11 0.15 -0.04 1.99 2.03 2e5aA1 GLU 239 HG2 -0.20 0.02 -0.15 -0.04 2.34 1.96 2e5aA1 GLU 239 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 2e5aA1 LEU 240 H -0.17 0.50 -0.25 -0.55 8.37 7.90 2e5aA1 LEU 240 HA -0.48 0.05 0.28 -0.75 4.35 3.44 2e5aA1 LEU 240 HB2 -0.06 0.07 0.10 -0.04 1.64 1.71 2e5aA1 LEU 240 HB3 0.09 -0.07 0.03 -0.04 1.64 1.65 2e5aA1 LEU 240 HG -0.36 0.05 0.02 -0.04 1.64 1.31 2e5aA1 LEU 240 HD13 -0.11 -0.04 -0.20 -0.04 0.93 0.55 2e5aA1 LEU 240 HD23 -0.55 -0.00 -0.03 -0.04 0.89 0.26 2e5aA1 GLN 241 H -0.11 0.38 -0.53 -0.55 8.47 7.67 2e5aA1 GLN 241 HA -0.34 0.14 0.84 -0.75 4.36 4.25 2e5aA1 GLN 241 HB2 -0.47 0.05 0.06 -0.04 2.15 1.75 2e5aA1 GLN 241 HB3 -0.24 0.00 0.05 -0.04 2.02 1.80 2e5aA1 GLN 241 HG2 -0.44 0.00 0.15 -0.04 2.40 2.07 2e5aA1 GLN 241 HG3 -2.06 -0.03 0.07 -0.04 2.39 0.33 2e5aA1 GLN 241 HE21 -0.04 -0.04 0.00 -0.04 6.97 6.86 2e5aA1 GLN 241 HE22 -0.14 0.04 0.03 -0.04 7.69 7.57 2e5aA1 THR 242 H 0.05 0.47 -0.06 -0.55 8.28 8.19 2e5aA1 THR 242 HA 0.12 0.04 0.58 -0.75 4.39 4.38 2e5aA1 THR 242 HB 0.20 -0.16 0.13 -0.04 4.32 4.44 2e5aA1 THR 242 HG23 0.07 0.06 0.06 -0.04 1.22 1.37 2e5aA1 TRP 243 H 0.37 0.17 0.22 -0.55 7.97 8.17 2e5aA1 TRP 243 HA 0.28 0.11 0.50 -0.75 4.62 4.76 2e5aA1 TRP 243 HB2 0.11 0.04 0.16 -0.04 3.23 3.50 2e5aA1 TRP 243 HB3 0.11 -0.02 0.12 -0.04 3.23 3.40 2e5aA1 TRP 243 HD1 -0.06 0.01 0.03 -0.04 7.22 7.16 2e5aA1 TRP 243 HE1 -0.26 0.10 -0.07 -0.04 10.20 9.94 2e5aA1 TRP 243 HE3 0.12 -0.06 -0.33 -0.04 7.59 7.28 2e5aA1 TRP 243 HZ2 0.22 0.17 -0.03 -0.04 7.44 7.76 2e5aA1 TRP 243 HZ3 0.11 0.10 -0.04 -0.04 7.13 7.25 2e5aA1 TRP 243 HH2 0.14 0.06 -0.32 -0.04 7.19 7.03 2e5aA1 GLU 244 H 0.41 0.06 -0.18 -0.55 8.60 8.34 2e5aA1 GLU 244 HA 0.21 0.12 0.36 -0.75 4.29 4.23 2e5aA1 GLU 244 HB2 0.25 -0.05 0.03 -0.04 2.09 2.27 2e5aA1 GLU 244 HB3 0.22 0.09 -0.07 -0.04 1.99 2.18 2e5aA1 GLU 244 HG2 0.23 0.03 0.01 -0.04 2.34 2.57 2e5aA1 GLU 244 HG3 0.42 0.09 0.03 -0.04 2.34 2.84 2e5aA1 TRP 245 H 0.26 0.11 -0.35 -0.55 7.97 7.45 2e5aA1 TRP 245 HA -0.04 0.11 0.58 -0.75 4.62 4.51 2e5aA1 TRP 245 HB2 -0.01 -0.07 0.01 -0.04 3.23 3.13 2e5aA1 TRP 245 HB3 -0.03 0.13 0.08 -0.04 3.23 3.38 2e5aA1 TRP 245 HD1 -0.02 0.17 -0.01 -0.04 7.22 7.32 2e5aA1 TRP 245 HE1 -0.01 0.65 0.04 -0.04 10.20 10.84 2e5aA1 TRP 245 HE3 -0.01 -0.04 -0.05 -0.04 7.59 7.45 2e5aA1 TRP 245 HZ2 -0.03 0.03 -0.40 -0.04 7.44 7.01 2e5aA1 TRP 245 HZ3 -0.01 -0.04 -0.03 -0.04 7.13 7.01 2e5aA1 TRP 245 HH2 -0.04 -0.03 -0.03 -0.04 7.19 7.05 2e5aA1 ILE 246 H 0.02 0.51 -0.03 -0.55 8.25 8.19 2e5aA1 ILE 246 HA -0.40 0.02 0.25 -0.75 4.18 3.30 2e5aA1 ILE 246 HB -0.19 -0.04 0.08 -0.04 1.89 1.70 2e5aA1 ILE 246 HG12 0.10 -0.18 0.06 -0.04 1.49 1.43 2e5aA1 ILE 246 HG13 0.19 0.11 0.04 -0.04 1.21 1.51 2e5aA1 ILE 246 HG23 -0.80 -0.02 -0.24 -0.04 0.93 -0.16 2e5aA1 ILE 246 HD13 0.05 0.01 0.04 -0.04 0.88 0.94 2e5aA1 TYR 247 H -0.52 0.44 0.01 -0.55 8.29 7.67 2e5aA1 TYR 247 HA -0.42 0.16 0.80 -0.75 4.56 4.34 2e5aA1 TYR 247 HB2 -2.11 0.04 0.09 -0.04 3.06 1.05 2e5aA1 TYR 247 HB3 -0.32 0.02 0.02 -0.04 2.98 2.66 2e5aA1 TYR 247 HD2 -0.68 -0.01 0.05 -0.04 7.15 6.47 2e5aA1 TYR 247 HE2 -0.26 -0.02 -0.03 -0.04 6.85 6.50 2e5aA1 GLY 248 H -0.69 0.33 -0.01 -0.55 8.43 7.51 2e5aA1 GLY 248 HA2 -0.27 0.13 0.07 -0.51 4.01 3.42 2e5aA1 GLY 248 HA3 -0.21 -0.03 0.34 -0.51 4.01 3.61 2e5aA1 LYS 249 H -0.33 0.20 -0.51 -0.55 8.42 7.22 2e5aA1 LYS 249 HA -0.12 0.02 0.60 -0.75 4.32 4.07 2e5aA1 LYS 249 HB2 -0.64 0.20 0.01 -0.04 1.87 1.41 2e5aA1 LYS 249 HB3 -0.42 -0.02 0.12 -0.04 1.79 1.43 2e5aA1 LYS 249 HG2 -0.26 0.13 0.08 -0.04 1.46 1.37 2e5aA1 LYS 249 HG3 -1.00 -0.05 0.05 -0.04 1.46 0.43 2e5aA1 LYS 249 HD2 -0.11 -0.03 0.03 -0.04 1.69 1.53 2e5aA1 LYS 249 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.59 2e5aA1 LYS 249 HE2 0.17 -0.01 -0.09 -0.04 2.99 3.01 2e5aA1 LYS 249 HE3 0.40 -0.04 -0.04 -0.04 2.99 3.27 2e5aA1 THR 250 H -0.09 0.33 -0.46 -0.55 8.28 7.51 2e5aA1 THR 250 HA -0.03 0.21 0.38 -0.75 4.39 4.20 2e5aA1 THR 250 HB 0.30 -0.11 0.06 -0.04 4.32 4.53 2e5aA1 THR 250 HG23 0.26 0.03 -0.04 -0.04 1.22 1.43 2e5aA1 PRO 251 HA 0.06 -0.01 0.54 -0.51 4.44 4.52 2e5aA1 PRO 251 HB2 0.07 -0.05 -0.02 -0.04 2.28 2.24 2e5aA1 PRO 251 HB3 0.05 -0.04 0.10 -0.04 2.02 2.09 2e5aA1 PRO 251 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 2e5aA1 PRO 251 HG3 0.07 0.04 0.11 -0.04 2.03 2.22 2e5aA1 PRO 251 HD2 0.02 -0.01 -0.08 -0.04 3.68 3.57 2e5aA1 PRO 251 HD3 -0.01 0.32 0.09 -0.04 3.65 4.01 2e5aA1 LYS 252 H 0.05 0.02 0.20 -0.55 8.42 8.15 2e5aA1 LYS 252 HA 0.00 0.17 0.64 -0.75 4.32 4.38 2e5aA1 LYS 252 HB2 0.01 -0.04 0.22 -0.04 1.87 2.02 2e5aA1 LYS 252 HB3 0.02 -0.07 0.15 -0.04 1.79 1.86 2e5aA1 LYS 252 HG2 -0.03 0.05 -0.13 -0.04 1.46 1.31 2e5aA1 LYS 252 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.40 2e5aA1 LYS 252 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 2e5aA1 LYS 252 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2e5aA1 LYS 252 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 2e5aA1 LYS 252 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 2e5aA1 PHE 253 H -0.22 0.65 0.47 -0.55 8.34 8.69 2e5aA1 PHE 253 HA -0.05 0.11 0.59 -0.75 4.62 4.52 2e5aA1 PHE 253 HB2 -0.06 0.06 0.13 -0.04 3.15 3.24 2e5aA1 PHE 253 HB3 -0.03 0.05 0.00 -0.04 3.06 3.04 2e5aA1 PHE 253 HD2 -0.12 0.22 -0.19 -0.04 7.28 7.15 2e5aA1 PHE 253 HE2 -0.43 0.02 -0.13 -0.04 7.38 6.80 2e5aA1 PHE 253 HZ -1.53 0.03 -0.08 -0.04 7.32 5.70 2e5aA1 SER 254 H 0.12 0.64 0.43 -0.55 8.46 9.10 2e5aA1 SER 254 HA -0.17 0.21 1.17 -0.75 4.49 4.94 2e5aA1 SER 254 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2e5aA1 SER 254 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 2e5aA1 VAL 255 H -0.08 0.77 0.40 -0.55 8.24 8.78 2e5aA1 VAL 255 HA 0.06 0.26 0.86 -0.75 4.13 4.55 2e5aA1 VAL 255 HB -0.05 -0.08 0.13 -0.04 2.12 2.08 2e5aA1 VAL 255 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 2e5aA1 VAL 255 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 2e5aA1 ASP 256 H 0.03 0.69 0.21 -0.55 8.40 8.78 2e5aA1 ASP 256 HA -0.10 0.25 0.97 -0.75 4.63 5.00 2e5aA1 ASP 256 HB2 0.15 -0.04 0.01 -0.04 2.71 2.78 2e5aA1 ASP 256 HB3 0.06 0.03 0.22 -0.04 2.70 2.97 2e5aA1 THR 257 H -0.24 0.61 0.28 -0.55 8.28 8.39 2e5aA1 THR 257 HA -0.07 0.13 0.81 -0.75 4.39 4.51 2e5aA1 THR 257 HB 0.03 0.13 -0.24 -0.04 4.32 4.20 2e5aA1 THR 257 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.08 2e5aA1 SER 258 H -0.05 0.29 0.25 -0.55 8.46 8.40 2e5aA1 SER 258 HA -0.41 0.23 0.76 -0.75 4.49 4.32 2e5aA1 SER 258 HB2 -0.24 0.05 0.07 -0.04 3.95 3.79 2e5aA1 SER 258 HB3 -0.21 -0.01 -0.10 -0.04 3.93 3.57 2e5aA1 PHE 259 H -0.71 0.52 0.37 -0.55 8.34 7.96 2e5aA1 PHE 259 HA -0.05 0.11 0.47 -0.75 4.62 4.39 2e5aA1 PHE 259 HB2 -0.06 0.03 0.08 -0.04 3.15 3.16 2e5aA1 PHE 259 HB3 -0.05 0.12 0.11 -0.04 3.06 3.20 2e5aA1 PHE 259 HD2 -0.08 0.04 -0.35 -0.04 7.28 6.85 2e5aA1 PHE 259 HE2 -0.08 -0.00 -0.20 -0.04 7.38 7.06 2e5aA1 PHE 259 HZ -0.07 0.00 -0.17 -0.04 7.32 7.04 2e5aA1 THR 260 H 0.12 0.22 0.19 -0.55 8.28 8.26 2e5aA1 THR 260 HA 0.00 0.30 1.01 -0.75 4.39 4.94 2e5aA1 THR 260 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 2e5aA1 THR 260 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.94 2e5aA1 VAL 261 H -0.10 0.74 0.38 -0.55 8.24 8.71 2e5aA1 VAL 261 HA 0.02 0.14 0.89 -0.75 4.13 4.42 2e5aA1 VAL 261 HB -0.51 -0.02 0.06 -0.04 2.12 1.61 2e5aA1 VAL 261 HG13 0.17 0.04 -0.09 -0.04 0.97 1.05 2e5aA1 VAL 261 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.73 2e5aA1 LEU 262 H 0.08 0.12 0.13 -0.55 8.37 8.16 2e5aA1 LEU 262 HA 0.12 0.17 0.61 -0.75 4.35 4.49 2e5aA1 LEU 262 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 2e5aA1 LEU 262 HB3 0.07 0.00 0.12 -0.04 1.64 1.79 2e5aA1 LEU 262 HG 0.13 -0.01 0.00 -0.04 1.64 1.71 2e5aA1 LEU 262 HD13 0.07 0.00 -0.00 -0.04 0.93 0.96 2e5aA1 LEU 262 HD23 0.07 -0.02 0.10 -0.04 0.89 1.00 2e5aA1 HIS 263 H 0.18 0.47 -0.01 -0.55 8.41 8.50 2e5aA1 HIS 263 HA 0.23 0.16 0.54 -0.75 4.63 4.80 2e5aA1 HIS 263 HB2 0.23 0.07 -0.44 -0.04 3.26 3.09 2e5aA1 HIS 263 HB3 0.13 0.00 -0.23 -0.04 3.20 3.06 2e5aA1 HIS 263 HD2 0.36 0.02 0.02 -0.04 6.97 7.33 2e5aA1 HIS 263 HE1 0.27 0.01 -0.02 -0.04 7.75 7.97 2e5aA1 SER 266 HA 0.12 -0.06 0.18 -0.75 4.49 3.97 2e5aA1 SER 266 HB2 0.07 0.12 0.20 -0.04 3.95 4.30 2e5aA1 SER 266 HB3 0.05 -0.10 0.17 -0.04 3.93 4.01 2e5aA1 HIS 267 H 0.02 0.20 0.05 -0.55 8.41 8.14 2e5aA1 HIS 267 HA 0.04 0.11 0.65 -0.75 4.63 4.67 2e5aA1 HIS 267 HB2 -0.03 -0.02 -0.07 -0.04 3.26 3.11 2e5aA1 HIS 267 HB3 0.00 0.05 -0.41 -0.04 3.20 2.80 2e5aA1 HIS 267 HD2 -0.07 -0.01 -0.38 -0.04 6.97 6.48 2e5aA1 HIS 267 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.62 2e5aA1 VAL 268 H -0.06 0.57 0.27 -0.55 8.24 8.47 2e5aA1 VAL 268 HA -0.30 0.08 0.73 -0.75 4.13 3.88 2e5aA1 VAL 268 HB -0.87 0.07 0.03 -0.04 2.12 1.31 2e5aA1 VAL 268 HG13 -0.75 -0.02 -0.16 -0.04 0.97 0.00 2e5aA1 VAL 268 HG23 -0.27 -0.00 -0.15 -0.04 0.95 0.49 2e5aA1 GLU 269 H -0.18 0.15 0.15 -0.55 8.60 8.17 2e5aA1 GLU 269 HA -0.12 0.27 1.03 -0.75 4.29 4.72 2e5aA1 GLU 269 HB2 0.04 -0.04 -0.00 -0.04 2.09 2.05 2e5aA1 GLU 269 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.95 2e5aA1 GLU 269 HG2 -0.17 0.06 -0.30 -0.04 2.34 1.89 2e5aA1 GLU 269 HG3 -0.09 0.01 -0.10 -0.04 2.34 2.11 2e5aA1 ILE 270 H -0.40 0.73 0.38 -0.55 8.25 8.42 2e5aA1 ILE 270 HA -0.28 0.28 1.05 -0.75 4.18 4.47 2e5aA1 ILE 270 HB -0.86 -0.00 0.07 -0.04 1.89 1.06 2e5aA1 ILE 270 HG12 -0.11 -0.03 -0.12 -0.04 1.49 1.19 2e5aA1 ILE 270 HG13 -0.27 0.02 -0.07 -0.04 1.21 0.85 2e5aA1 ILE 270 HG23 -0.31 -0.01 -0.34 -0.04 0.93 0.23 2e5aA1 ILE 270 HD13 -0.50 -0.01 -0.21 -0.04 0.88 0.11 2e5aA1 LYS 271 H -0.22 0.52 0.29 -0.55 8.42 8.46 2e5aA1 LYS 271 HA -0.39 0.21 1.05 -0.75 4.32 4.45 2e5aA1 LYS 271 HB2 -0.10 -0.00 0.19 -0.04 1.87 1.92 2e5aA1 LYS 271 HB3 -0.42 0.03 -0.02 -0.04 1.79 1.33 2e5aA1 LYS 271 HG2 -0.22 0.06 -0.01 -0.04 1.46 1.25 2e5aA1 LYS 271 HG3 -0.16 -0.05 -0.12 -0.04 1.46 1.09 2e5aA1 LYS 271 HD2 0.15 -0.01 -0.02 -0.04 1.69 1.77 2e5aA1 LYS 271 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2e5aA1 LYS 271 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 2e5aA1 LYS 271 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 2e5aA1 VAL 272 H -0.48 0.89 0.36 -0.55 8.24 8.45 2e5aA1 VAL 272 HA -0.19 0.14 1.00 -0.75 4.13 4.33 2e5aA1 VAL 272 HB -0.12 -0.04 -0.02 -0.04 2.12 1.90 2e5aA1 VAL 272 HG13 0.02 0.00 -0.26 -0.04 0.97 0.69 2e5aA1 VAL 272 HG23 -0.05 0.00 -0.31 -0.04 0.95 0.55 2e5aA1 PHE 273 H 0.01 0.61 0.20 -0.55 8.34 8.61 2e5aA1 PHE 273 HA -0.03 0.41 1.03 -0.75 4.62 5.28 2e5aA1 PHE 273 HB2 -0.03 -0.04 0.19 -0.04 3.15 3.22 2e5aA1 PHE 273 HB3 -0.03 -0.02 0.05 -0.04 3.06 3.02 2e5aA1 PHE 273 HD2 -0.03 0.08 0.03 -0.04 7.28 7.32 2e5aA1 PHE 273 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 2e5aA1 PHE 273 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.17 2e5aA1 ILE 274 H 0.02 0.63 0.25 -0.55 8.25 8.60 2e5aA1 ILE 274 HA -0.02 0.28 0.97 -0.75 4.18 4.65 2e5aA1 ILE 274 HB -0.07 -0.03 0.03 -0.04 1.89 1.78 2e5aA1 ILE 274 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 2e5aA1 ILE 274 HG13 0.03 -0.14 -0.63 -0.04 1.21 0.42 2e5aA1 ILE 274 HG23 -0.17 0.02 -0.21 -0.04 0.93 0.53 2e5aA1 ILE 274 HD13 0.13 0.01 -0.15 -0.04 0.88 0.82 2e5aA1 ASP 275 H -0.09 0.38 0.27 -0.55 8.40 8.41 2e5aA1 ASP 275 HA -0.23 0.21 1.12 -0.75 4.63 4.98 2e5aA1 ASP 275 HB2 -0.09 -0.12 0.19 -0.04 2.71 2.64 2e5aA1 ASP 275 HB3 -0.13 0.06 0.04 -0.04 2.70 2.63 2e5aA1 VAL 276 H -0.60 0.97 0.38 -0.55 8.24 8.44 2e5aA1 VAL 276 HA -0.38 0.20 0.94 -0.75 4.13 4.14 2e5aA1 VAL 276 HB -2.24 0.00 0.06 -0.04 2.12 -0.10 2e5aA1 VAL 276 HG13 -0.44 -0.01 -0.39 -0.04 0.97 0.09 2e5aA1 VAL 276 HG23 -1.31 0.01 -0.30 -0.04 0.95 -0.70 2e5aA1 LYS 277 H -0.13 0.79 0.29 -0.55 8.42 8.82 2e5aA1 LYS 277 HA -0.06 0.11 0.96 -0.75 4.32 4.58 2e5aA1 LYS 277 HB2 -0.07 -0.05 -0.09 -0.04 1.87 1.63 2e5aA1 LYS 277 HB3 -0.03 0.05 0.08 -0.04 1.79 1.85 2e5aA1 LYS 277 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 2e5aA1 LYS 277 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.47 2e5aA1 LYS 277 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 2e5aA1 LYS 277 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2e5aA1 LYS 277 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2e5aA1 LYS 277 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2e5aA1 ASN 278 H 0.04 0.20 0.13 -0.55 8.53 8.35 2e5aA1 ASN 278 HA 0.07 0.34 0.37 -0.75 4.76 4.78 2e5aA1 ASN 278 HB2 0.11 0.05 0.11 -0.04 2.88 3.11 2e5aA1 ASN 278 HB3 0.12 0.04 0.26 -0.04 2.79 3.17 2e5aA1 ASN 278 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 2e5aA1 ASN 278 HD22 0.05 0.04 -0.15 -0.04 7.74 7.64 2e5aA1 GLY 279 H 0.11 0.08 -0.48 -0.55 8.43 7.60 2e5aA1 GLY 279 HA2 0.32 0.02 0.17 -0.51 4.01 4.01 2e5aA1 GLY 279 HA3 0.26 0.07 0.31 -0.51 4.01 4.14 2e5aA1 ARG 280 H 0.17 0.56 -0.51 -0.55 8.46 8.12 2e5aA1 ARG 280 HA 0.19 0.07 0.91 -0.75 4.34 4.76 2e5aA1 ARG 280 HB2 0.11 0.06 -0.01 -0.04 1.90 2.02 2e5aA1 ARG 280 HB3 0.06 0.07 -0.24 -0.04 1.80 1.65 2e5aA1 ARG 280 HG2 0.04 -0.07 -0.28 -0.04 1.67 1.32 2e5aA1 ARG 280 HG3 0.38 0.04 -0.24 -0.04 1.67 1.81 2e5aA1 ARG 280 HD2 0.11 -0.05 -0.04 -0.04 3.22 3.20 2e5aA1 ARG 280 HD3 0.03 0.25 -0.04 -0.04 3.22 3.43 2e5aA1 ILE 281 H 0.05 0.82 0.16 -0.55 8.25 8.73 2e5aA1 ILE 281 HA -0.10 0.06 0.57 -0.75 4.18 3.96 2e5aA1 ILE 281 HB 0.02 0.25 0.17 -0.04 1.89 2.30 2e5aA1 ILE 281 HG12 0.12 -0.07 -0.10 -0.04 1.49 1.40 2e5aA1 ILE 281 HG13 0.15 0.02 -0.12 -0.04 1.21 1.21 2e5aA1 ILE 281 HG23 -0.01 -0.03 -0.29 -0.04 0.93 0.56 2e5aA1 ILE 281 HD13 0.10 0.00 -0.09 -0.04 0.88 0.85 2e5aA1 GLU 282 H -0.11 0.49 0.49 -0.55 8.60 8.92 2e5aA1 GLU 282 HA -0.02 0.08 0.68 -0.75 4.29 4.28 2e5aA1 GLU 282 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 2e5aA1 GLU 282 HB3 -0.09 -0.02 0.03 -0.04 1.99 1.87 2e5aA1 GLU 282 HG2 -0.03 -0.01 -0.17 -0.04 2.34 2.09 2e5aA1 GLU 282 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 2e5aA1 VAL 283 H -0.08 0.42 0.29 -0.55 8.24 8.32 2e5aA1 VAL 283 HA -0.02 0.18 0.76 -0.75 4.13 4.30 2e5aA1 VAL 283 HB -0.04 -0.15 0.11 -0.04 2.12 1.99 2e5aA1 VAL 283 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 2e5aA1 VAL 283 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 2e5aA1 CYS 284 H 0.00 0.25 0.10 -0.55 8.50 8.30 2e5aA1 CYS 284 HA 0.02 0.21 1.00 -0.75 4.58 5.05 2e5aA1 CYS 284 HB2 0.01 0.03 -0.27 -0.04 2.97 2.70 2e5aA1 CYS 284 HB3 0.02 0.11 0.08 -0.04 2.97 3.13 2e5aA1 ASN 285 H 0.07 0.78 0.21 -0.55 8.53 9.05 2e5aA1 ASN 285 HA 0.06 0.12 0.81 -0.75 4.76 5.00 2e5aA1 ASN 285 HB2 0.18 -0.00 0.16 -0.04 2.88 3.17 2e5aA1 ASN 285 HB3 0.12 -0.02 0.03 -0.04 2.79 2.87 2e5aA1 ASN 285 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2e5aA1 ASN 285 HD22 0.03 -0.02 0.04 -0.04 7.74 7.76 2e5aA1 ILE 286 H 0.04 0.19 0.03 -0.55 8.25 7.97 2e5aA1 ILE 286 HA -0.02 0.23 0.89 -0.75 4.18 4.52 2e5aA1 ILE 286 HB 0.01 -0.02 0.10 -0.04 1.89 1.95 2e5aA1 ILE 286 HG12 0.02 0.04 -0.09 -0.04 1.49 1.42 2e5aA1 ILE 286 HG13 0.02 -0.10 -0.16 -0.04 1.21 0.93 2e5aA1 ILE 286 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.69 2e5aA1 ILE 286 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.71 2e5aA1 GLU 287 H -0.06 0.87 0.26 -0.55 8.60 9.13 2e5aA1 GLU 287 HA 0.03 0.13 0.85 -0.75 4.29 4.54 2e5aA1 GLU 287 HB2 0.03 -0.06 0.21 -0.04 2.09 2.23 2e5aA1 GLU 287 HB3 0.04 -0.02 0.00 -0.04 1.99 1.98 2e5aA1 GLU 287 HG2 0.18 0.14 -0.31 -0.04 2.34 2.31 2e5aA1 GLU 287 HG3 0.23 -0.02 -0.08 -0.04 2.34 2.43 2e5aA1 ALA 288 H 0.03 0.20 0.11 -0.55 8.40 8.19 2e5aA1 ALA 288 HA -0.08 0.23 0.91 -0.75 4.34 4.65 2e5aA1 ALA 288 HB3 0.16 0.01 -0.01 -0.04 1.41 1.52 2e5aA1 PRO 289 HA -0.03 0.04 0.55 -0.51 4.44 4.49 2e5aA1 PRO 289 HB2 -0.60 -0.07 0.12 -0.04 2.28 1.68 2e5aA1 PRO 289 HB3 -0.06 0.04 0.14 -0.04 2.02 2.10 2e5aA1 PRO 289 HG2 -0.19 -0.01 0.15 -0.04 2.03 1.94 2e5aA1 PRO 289 HG3 -0.08 0.09 0.16 -0.04 2.03 2.16 2e5aA1 PRO 289 HD2 -0.22 0.04 0.17 -0.04 3.68 3.63 2e5aA1 PRO 289 HD3 -0.16 0.42 0.32 -0.04 3.65 4.19 2e5aA1 ASP 290 H 0.02 0.16 0.22 -0.55 8.40 8.25 2e5aA1 ASP 290 HA 0.03 0.43 0.36 -0.75 4.63 4.69 2e5aA1 ASP 290 HB2 0.03 -0.07 0.17 -0.04 2.71 2.80 2e5aA1 ASP 290 HB3 0.03 0.03 0.18 -0.04 2.70 2.90 2e5aA1 HIS 291 H -0.01 0.02 -0.45 -0.55 8.41 7.43 2e5aA1 HIS 291 HA 0.06 0.13 0.64 -0.75 4.63 4.71 2e5aA1 HIS 291 HB2 0.08 0.04 0.09 -0.04 3.26 3.42 2e5aA1 HIS 291 HB3 0.05 -0.04 0.04 -0.04 3.20 3.21 2e5aA1 HIS 291 HD2 0.03 -0.05 0.00 -0.04 6.97 6.90 2e5aA1 HIS 291 HE1 0.04 0.07 -0.06 -0.04 7.75 7.75 2e5aA1 TRP 292 H -0.12 0.46 -0.24 -0.55 7.97 7.52 2e5aA1 TRP 292 HA -0.21 0.15 0.73 -0.75 4.62 4.53 2e5aA1 TRP 292 HB2 -0.61 -0.07 -0.04 -0.04 3.23 2.47 2e5aA1 TRP 292 HB3 -0.32 0.08 0.07 -0.04 3.23 3.02 2e5aA1 TRP 292 HD1 -1.37 0.00 -0.06 -0.04 7.22 5.75 2e5aA1 TRP 292 HE1 -0.10 0.05 -0.09 -0.04 10.20 10.02 2e5aA1 TRP 292 HE3 -0.09 0.00 -0.18 -0.04 7.59 7.27 2e5aA1 TRP 292 HZ2 0.04 0.03 -0.04 -0.04 7.44 7.42 2e5aA1 TRP 292 HZ3 -0.00 -0.01 -0.13 -0.04 7.13 6.94 2e5aA1 TRP 292 HH2 0.03 0.08 -0.02 -0.04 7.19 7.25 2e5aA1 LEU 293 H 0.11 0.42 0.05 -0.55 8.37 8.39 2e5aA1 LEU 293 HA -0.14 0.17 0.69 -0.75 4.35 4.32 2e5aA1 LEU 293 HB2 0.05 -0.01 -0.24 -0.04 1.64 1.40 2e5aA1 LEU 293 HB3 0.15 -0.03 -0.07 -0.04 1.64 1.65 2e5aA1 LEU 293 HG 0.06 -0.02 -0.07 -0.04 1.64 1.57 2e5aA1 LEU 293 HD13 -0.19 0.01 0.05 -0.04 0.93 0.75 2e5aA1 LEU 293 HD23 0.17 -0.00 -0.14 -0.04 0.89 0.88 2e5aA1 PRO 294 HA 0.02 0.11 0.50 -0.51 4.44 4.56 2e5aA1 PRO 294 HB2 0.01 -0.17 0.06 -0.04 2.28 2.14 2e5aA1 PRO 294 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 2e5aA1 PRO 294 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 2e5aA1 PRO 294 HG3 -0.02 0.12 0.06 -0.04 2.03 2.15 2e5aA1 PRO 294 HD2 -0.03 0.07 0.18 -0.04 3.68 3.85 2e5aA1 PRO 294 HD3 -0.07 0.25 0.11 -0.04 3.65 3.90 2e5aA1 LEU 295 H 0.03 0.18 0.24 -0.55 8.37 8.27 2e5aA1 LEU 295 HA 0.04 0.15 0.45 -0.75 4.35 4.24 2e5aA1 LEU 295 HB2 0.03 0.05 0.21 -0.04 1.64 1.88 2e5aA1 LEU 295 HB3 0.02 -0.04 0.17 -0.04 1.64 1.76 2e5aA1 LEU 295 HG 0.02 0.03 0.05 -0.04 1.64 1.71 2e5aA1 LEU 295 HD13 0.02 0.00 -0.14 -0.04 0.93 0.78 2e5aA1 LEU 295 HD23 0.03 -0.00 0.08 -0.04 0.89 0.96 2e5aA1 GLU 296 H 0.02 0.09 -0.11 -0.55 8.60 8.05 2e5aA1 GLU 296 HA 0.03 0.10 0.38 -0.75 4.29 4.04 2e5aA1 GLU 296 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 2e5aA1 GLU 296 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 2e5aA1 GLU 296 HG2 0.00 -0.04 -0.06 -0.04 2.34 2.21 2e5aA1 GLU 296 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 2e5aA1 ILE 297 H 0.04 0.17 -0.38 -0.55 8.25 7.54 2e5aA1 ILE 297 HA 0.08 0.08 0.50 -0.75 4.18 4.08 2e5aA1 ILE 297 HB 0.08 0.15 0.08 -0.04 1.89 2.16 2e5aA1 ILE 297 HG12 -0.04 0.03 -0.01 -0.04 1.49 1.42 2e5aA1 ILE 297 HG13 -0.00 -0.12 -0.01 -0.04 1.21 1.04 2e5aA1 ILE 297 HG23 0.24 0.01 -0.08 -0.04 0.93 1.06 2e5aA1 ILE 297 HD13 -0.05 0.01 0.03 -0.04 0.88 0.83 2e5aA1 CYS 298 H 0.10 0.40 -0.06 -0.55 8.50 8.39 2e5aA1 CYS 298 HA 0.12 0.04 0.54 -0.75 4.58 4.53 2e5aA1 CYS 298 HB2 0.07 0.06 0.19 -0.04 2.97 3.24 2e5aA1 CYS 298 HB3 0.06 0.17 0.11 -0.04 2.97 3.27 2e5aA1 ASP 299 H 0.07 0.65 -0.05 -0.55 8.40 8.52 2e5aA1 ASP 299 HA 0.05 0.04 0.50 -0.75 4.63 4.47 2e5aA1 ASP 299 HB2 0.04 0.02 0.14 -0.04 2.71 2.87 2e5aA1 ASP 299 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 2e5aA1 GLN 300 H 0.09 0.47 -0.21 -0.55 8.47 8.28 2e5aA1 GLN 300 HA 0.07 0.01 0.51 -0.75 4.36 4.19 2e5aA1 GLN 300 HB2 0.16 0.19 0.24 -0.04 2.15 2.69 2e5aA1 GLN 300 HB3 0.09 -0.03 0.00 -0.04 2.02 2.04 2e5aA1 GLN 300 HG2 0.01 -0.05 0.05 -0.04 2.40 2.36 2e5aA1 GLN 300 HG3 0.03 0.20 0.12 -0.04 2.39 2.69 2e5aA1 GLN 300 HE21 -0.07 -0.05 -0.08 -0.04 6.97 6.73 2e5aA1 GLN 300 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.51 2e5aA1 LEU 301 H 0.25 0.47 -0.12 -0.55 8.37 8.42 2e5aA1 LEU 301 HA 0.26 0.04 0.38 -0.75 4.35 4.28 2e5aA1 LEU 301 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 2e5aA1 LEU 301 HB3 0.02 0.09 0.19 -0.04 1.64 1.90 2e5aA1 LEU 301 HG -0.11 0.00 -0.20 -0.04 1.64 1.29 2e5aA1 LEU 301 HD13 -0.39 0.00 -0.00 -0.04 0.93 0.50 2e5aA1 LEU 301 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.32 2e5aA1 ASN 302 H 0.07 0.66 -0.02 -0.55 8.53 8.69 2e5aA1 ASN 302 HA 0.03 -0.02 0.41 -0.75 4.76 4.42 2e5aA1 ASN 302 HB2 0.04 0.04 0.20 -0.04 2.88 3.13 2e5aA1 ASN 302 HB3 0.03 0.15 0.07 -0.04 2.79 3.00 2e5aA1 ASN 302 HD21 0.04 0.04 0.04 -0.04 7.03 7.11 2e5aA1 ASN 302 HD22 0.04 -0.01 0.04 -0.04 7.74 7.76 2e5aA1 SER 303 H 0.06 0.50 -0.21 -0.55 8.46 8.25 2e5aA1 SER 303 HA 0.03 0.00 0.38 -0.75 4.49 4.15 2e5aA1 SER 303 HB2 0.04 0.15 0.19 -0.04 3.95 4.29 2e5aA1 SER 303 HB3 0.04 0.03 0.10 -0.04 3.93 4.07 2e5aA1 SER 304 H 0.07 0.46 -0.13 -0.55 8.46 8.31 2e5aA1 SER 304 HA 0.04 0.03 0.47 -0.75 4.49 4.28 2e5aA1 SER 304 HB2 0.08 -0.04 0.05 -0.04 3.95 3.99 2e5aA1 SER 304 HB3 0.09 -0.06 0.09 -0.04 3.93 4.01 2e5aA1 LEU 305 H 0.04 0.30 -0.32 -0.55 8.37 7.84 2e5aA1 LEU 305 HA 0.01 0.09 0.58 -0.75 4.35 4.27 2e5aA1 LEU 305 HB2 0.02 0.15 0.13 -0.04 1.64 1.90 2e5aA1 LEU 305 HB3 0.02 -0.08 -0.08 -0.04 1.64 1.46 2e5aA1 LEU 305 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 2e5aA1 LEU 305 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2e5aA1 LEU 305 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2e5aA1 ILE 306 H 0.02 0.25 -0.29 -0.55 8.25 7.68 2e5aA1 ILE 306 HA 0.00 0.05 0.34 -0.75 4.18 3.82 2e5aA1 ILE 306 HB 0.01 0.12 0.15 -0.04 1.89 2.12 2e5aA1 ILE 306 HG12 0.02 0.30 0.16 -0.04 1.49 1.93 2e5aA1 ILE 306 HG13 0.01 -0.11 0.05 -0.04 1.21 1.12 2e5aA1 ILE 306 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2e5aA1 ILE 306 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 2e5aA1 GLY 307 H 0.00 0.89 0.34 -0.55 8.43 9.11 2e5aA1 GLY 307 HA2 0.01 -0.05 0.33 -0.51 4.01 3.78 2e5aA1 GLY 307 HA3 0.00 0.02 0.53 -0.51 4.01 4.05 2e5aA1 SER 308 H -0.00 0.43 -0.60 -0.55 8.46 7.74 2e5aA1 SER 308 HA -0.06 -0.02 0.58 -0.75 4.49 4.23 2e5aA1 SER 308 HB2 -0.01 0.13 0.12 -0.04 3.95 4.15 2e5aA1 SER 308 HB3 -0.04 0.02 0.16 -0.04 3.93 4.02 2e5aA1 LYS 309 H -0.18 0.05 0.19 -0.55 8.42 7.93 2e5aA1 LYS 309 HA -0.02 0.12 0.55 -0.75 4.32 4.21 2e5aA1 LYS 309 HB2 -0.40 -0.08 0.13 -0.04 1.87 1.47 2e5aA1 LYS 309 HB3 -0.53 0.05 -0.09 -0.04 1.79 1.17 2e5aA1 LYS 309 HG2 -1.75 0.08 -0.02 -0.04 1.46 -0.27 2e5aA1 LYS 309 HG3 -0.58 0.01 0.07 -0.04 1.46 0.93 2e5aA1 LYS 309 HD2 -0.70 -0.04 0.04 -0.04 1.69 0.94 2e5aA1 LYS 309 HD3 -2.12 -0.02 -0.02 -0.04 1.68 -0.51 2e5aA1 LYS 309 HE2 -1.09 -0.02 -0.03 -0.04 2.99 1.81 2e5aA1 LYS 309 HE3 -0.52 0.06 0.01 -0.04 2.99 2.49 2e5aA1 PHE 310 H 0.42 0.68 0.32 -0.55 8.34 9.21 2e5aA1 PHE 310 HA -0.02 0.06 0.52 -0.75 4.62 4.43 2e5aA1 PHE 310 HB2 -0.10 -0.04 -0.06 -0.04 3.15 2.91 2e5aA1 PHE 310 HB3 -0.05 0.02 0.16 -0.04 3.06 3.15 2e5aA1 PHE 310 HD2 -1.01 -0.01 -0.07 -0.04 7.28 6.16 2e5aA1 PHE 310 HE2 -0.80 -0.02 -0.10 -0.04 7.38 6.42 2e5aA1 PHE 310 HZ -0.21 0.06 -0.15 -0.04 7.32 6.98 2e5aA1 SER 311 H -0.09 0.51 0.08 -0.55 8.46 8.42 2e5aA1 SER 311 HA 0.06 0.26 0.73 -0.75 4.49 4.79 2e5aA1 SER 311 HB2 0.13 0.10 -0.32 -0.04 3.95 3.82 2e5aA1 SER 311 HB3 -0.09 0.00 -0.10 -0.04 3.93 3.70 2e5aA1 PRO 312 HA -0.06 0.13 0.33 -0.51 4.44 4.33 2e5aA1 PRO 312 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.24 2e5aA1 PRO 312 HB3 0.00 0.18 0.12 -0.04 2.02 2.28 2e5aA1 PRO 312 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.98 2e5aA1 PRO 312 HG3 0.06 0.06 0.02 -0.04 2.03 2.13 2e5aA1 PRO 312 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 2e5aA1 PRO 312 HD3 0.05 0.38 0.14 -0.04 3.65 4.17 2e5aA1 ILE 313 H -0.03 0.05 -0.43 -0.55 8.25 7.29 2e5aA1 ILE 313 HA -0.01 0.15 0.73 -0.75 4.18 4.30 2e5aA1 ILE 313 HB -0.04 -0.03 0.08 -0.04 1.89 1.86 2e5aA1 ILE 313 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.43 2e5aA1 ILE 313 HG13 0.02 0.02 -0.00 -0.04 1.21 1.20 2e5aA1 ILE 313 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.79 2e5aA1 ILE 313 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 2e5aA1 GLU 314 H -0.07 0.11 -0.09 -0.55 8.60 8.00 2e5aA1 GLU 314 HA -0.05 0.01 0.51 -0.75 4.29 4.01 2e5aA1 GLU 314 HB2 -0.13 0.12 0.23 -0.04 2.09 2.27 2e5aA1 GLU 314 HB3 -0.10 0.04 0.19 -0.04 1.99 2.09 2e5aA1 GLU 314 HG2 -0.09 -0.04 -0.04 -0.04 2.34 2.13 2e5aA1 GLU 314 HG3 -0.17 -0.03 0.05 -0.04 2.34 2.15 2e5aA1 THR 315 H -0.03 0.19 -0.42 -0.55 8.28 7.47 2e5aA1 THR 315 HA -0.02 0.20 0.47 -0.75 4.39 4.28 2e5aA1 THR 315 HB -0.06 0.15 -0.18 -0.04 4.32 4.19 2e5aA1 THR 315 HG23 -0.06 -0.04 -0.26 -0.04 1.22 0.82 2e5aA1 THR 316 H -0.01 0.20 0.16 -0.55 8.28 8.09 2e5aA1 THR 316 HA 0.03 0.13 0.72 -0.75 4.39 4.52 2e5aA1 THR 316 HB 0.01 0.05 0.15 -0.04 4.32 4.49 2e5aA1 THR 316 HG23 0.01 0.08 0.08 -0.04 1.22 1.35 2e5aA1 VAL 317 H 0.01 0.05 -0.15 -0.55 8.24 7.60 2e5aA1 VAL 317 HA 0.05 0.21 0.43 -0.75 4.13 4.07 2e5aA1 VAL 317 HB 0.03 0.07 -0.23 -0.04 2.12 1.95 2e5aA1 VAL 317 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2e5aA1 VAL 317 HG23 0.02 0.00 0.01 -0.04 0.95 0.93 2e5aA1 ASP 330 HA 0.02 0.03 0.23 -0.75 4.63 4.16 2e5aA1 ASP 330 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 2e5aA1 ASP 330 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 2e5aA1 GLU 331 H -0.00 0.19 0.15 -0.55 8.60 8.39 2e5aA1 GLU 331 HA 0.00 0.13 0.63 -0.75 4.29 4.29 2e5aA1 GLU 331 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2e5aA1 GLU 331 HB3 -0.04 0.00 0.11 -0.04 1.99 2.02 2e5aA1 GLU 331 HG2 -0.06 0.00 0.03 -0.04 2.34 2.27 2e5aA1 GLU 331 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2e5aA1 LEU 332 H -0.03 0.17 0.03 -0.55 8.37 7.99 2e5aA1 LEU 332 HA -0.14 0.15 0.49 -0.75 4.35 4.09 2e5aA1 LEU 332 HB2 -0.06 0.03 0.10 -0.04 1.64 1.67 2e5aA1 LEU 332 HB3 -0.09 0.02 0.04 -0.04 1.64 1.57 2e5aA1 LEU 332 HG -0.07 -0.04 0.08 -0.04 1.64 1.58 2e5aA1 LEU 332 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 2e5aA1 LEU 332 HD23 -0.13 0.02 0.04 -0.04 0.89 0.78 2e5aA1 HIS 333 H 0.08 0.17 -0.28 -0.55 8.41 7.84 2e5aA1 HIS 333 HA 0.01 0.07 0.45 -0.75 4.63 4.41 2e5aA1 HIS 333 HB2 -0.04 0.03 0.10 -0.04 3.26 3.32 2e5aA1 HIS 333 HB3 0.00 0.09 -0.03 -0.04 3.20 3.23 2e5aA1 HIS 333 HD2 0.06 -0.02 -0.07 -0.04 6.97 6.90 2e5aA1 HIS 333 HE1 -0.10 0.01 0.04 -0.04 7.75 7.64 2e5aA1 SER 334 H 0.10 0.35 -0.33 -0.55 8.46 8.03 2e5aA1 SER 334 HA 0.13 0.04 0.49 -0.75 4.49 4.40 2e5aA1 SER 334 HB2 0.06 0.07 0.14 -0.04 3.95 4.18 2e5aA1 SER 334 HB3 0.04 0.13 0.15 -0.04 3.93 4.22 2e5aA1 LYS 335 H -0.03 0.35 -0.23 -0.55 8.42 7.95 2e5aA1 LYS 335 HA 0.07 0.06 0.51 -0.75 4.32 4.20 2e5aA1 LYS 335 HB2 -0.35 0.06 0.18 -0.04 1.87 1.72 2e5aA1 LYS 335 HB3 -1.04 -0.04 -0.04 -0.04 1.79 0.62 2e5aA1 LYS 335 HG2 -0.85 -0.03 0.01 -0.04 1.46 0.55 2e5aA1 LYS 335 HG3 -0.30 0.09 0.08 -0.04 1.46 1.29 2e5aA1 LYS 335 HD2 -0.53 -0.10 -0.03 -0.04 1.69 1.00 2e5aA1 LYS 335 HD3 -1.54 0.08 -0.01 -0.04 1.68 0.17 2e5aA1 LYS 335 HE2 -1.20 -0.05 0.01 -0.04 2.99 1.71 2e5aA1 LYS 335 HE3 -0.29 -0.07 0.01 -0.04 2.99 2.60 2e5aA1 TRP 336 H 0.19 0.57 -0.08 -0.55 7.97 8.10 2e5aA1 TRP 336 HA 0.01 0.00 0.43 -0.75 4.62 4.32 2e5aA1 TRP 336 HB2 -0.11 0.02 0.14 -0.04 3.23 3.23 2e5aA1 TRP 336 HB3 -0.09 0.12 0.15 -0.04 3.23 3.37 2e5aA1 TRP 336 HD1 -0.02 0.03 -0.33 -0.04 7.22 6.86 2e5aA1 TRP 336 HE1 -0.02 0.07 -0.01 -0.04 10.20 10.20 2e5aA1 TRP 336 HE3 -0.05 -0.04 -0.02 -0.04 7.59 7.44 2e5aA1 TRP 336 HZ2 -0.02 0.07 -0.03 -0.04 7.44 7.42 2e5aA1 TRP 336 HZ3 -0.02 0.13 0.00 -0.04 7.13 7.20 2e5aA1 TRP 336 HH2 -0.01 0.01 -0.08 -0.04 7.19 7.07 2e5aA1 ASN 337 H 0.27 0.46 -0.26 -0.55 8.53 8.45 2e5aA1 ASN 337 HA 0.10 0.05 0.37 -0.75 4.76 4.52 2e5aA1 ASN 337 HB2 0.15 0.09 0.12 -0.04 2.88 3.20 2e5aA1 ASN 337 HB3 0.11 -0.03 -0.03 -0.04 2.79 2.80 2e5aA1 ASN 337 HD21 0.20 -0.05 -0.06 -0.04 7.03 7.08 2e5aA1 ASN 337 HD22 0.14 -0.03 -0.03 -0.04 7.74 7.78 2e5aA1 ILE 338 H 0.13 0.43 -0.18 -0.55 8.25 8.08 2e5aA1 ILE 338 HA 0.05 0.02 0.44 -0.75 4.18 3.93 2e5aA1 ILE 338 HB 0.30 0.10 0.14 -0.04 1.89 2.39 2e5aA1 ILE 338 HG12 0.11 -0.06 0.06 -0.04 1.49 1.55 2e5aA1 ILE 338 HG13 0.13 0.17 0.15 -0.04 1.21 1.63 2e5aA1 ILE 338 HG23 0.12 -0.02 -0.05 -0.04 0.93 0.94 2e5aA1 ILE 338 HD13 0.23 -0.03 -0.01 -0.04 0.88 1.02 2e5aA1 LEU 339 H 0.12 0.53 -0.25 -0.55 8.37 8.23 2e5aA1 LEU 339 HA 0.07 -0.00 0.38 -0.75 4.35 4.05 2e5aA1 LEU 339 HB2 0.28 0.04 0.05 -0.04 1.64 1.97 2e5aA1 LEU 339 HB3 -0.12 0.12 0.14 -0.04 1.64 1.74 2e5aA1 LEU 339 HG -0.10 0.02 -0.20 -0.04 1.64 1.32 2e5aA1 LEU 339 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.01 2e5aA1 LEU 339 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.84 2e5aA1 CYS 340 H -0.28 0.74 0.01 -0.55 8.50 8.43 2e5aA1 CYS 340 HA -0.26 0.01 0.41 -0.75 4.58 3.99 2e5aA1 CYS 340 HB2 -0.18 0.05 0.13 -0.04 2.97 2.92 2e5aA1 CYS 340 HB3 -0.15 0.02 -0.01 -0.04 2.97 2.80 2e5aA1 GLU 341 H -0.09 0.53 -0.30 -0.55 8.60 8.20 2e5aA1 GLU 341 HA -0.08 0.02 0.45 -0.75 4.29 3.94 2e5aA1 GLU 341 HB2 -0.05 0.12 0.13 -0.04 2.09 2.25 2e5aA1 GLU 341 HB3 -0.06 -0.06 -0.01 -0.04 1.99 1.82 2e5aA1 GLU 341 HG2 -0.01 0.23 0.05 -0.04 2.34 2.57 2e5aA1 GLU 341 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.21 2e5aA1 LYS 342 H -0.22 0.46 -0.16 -0.55 8.42 7.94 2e5aA1 LYS 342 HA -0.37 0.04 0.54 -0.75 4.32 3.77 2e5aA1 LYS 342 HB2 -0.79 0.12 0.11 -0.04 1.87 1.27 2e5aA1 LYS 342 HB3 -2.08 -0.06 -0.07 -0.04 1.79 -0.46 2e5aA1 LYS 342 HG2 -0.27 0.13 0.06 -0.04 1.46 1.33 2e5aA1 LYS 342 HG3 -0.41 -0.06 -0.07 -0.04 1.46 0.88 2e5aA1 LYS 342 HD2 -0.56 -0.04 -0.01 -0.04 1.69 1.04 2e5aA1 LYS 342 HD3 -0.30 -0.01 0.01 -0.04 1.68 1.34 2e5aA1 LYS 342 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.85 2e5aA1 LYS 342 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 2e5aA1 ILE 343 H -0.21 0.53 -0.16 -0.55 8.25 7.85 2e5aA1 ILE 343 HA -0.04 0.01 0.34 -0.75 4.18 3.74 2e5aA1 ILE 343 HB -0.11 0.13 0.08 -0.04 1.89 1.94 2e5aA1 ILE 343 HG12 0.08 -0.07 -0.10 -0.04 1.49 1.36 2e5aA1 ILE 343 HG13 0.05 -0.00 -0.04 -0.04 1.21 1.18 2e5aA1 ILE 343 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2e5aA1 ILE 343 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.53 2e5aA1 LYS 344 H -0.11 0.65 -0.13 -0.55 8.42 8.27 2e5aA1 LYS 344 HA -0.09 -0.01 0.37 -0.75 4.32 3.84 2e5aA1 LYS 344 HB2 -0.07 0.10 0.09 -0.04 1.87 1.95 2e5aA1 LYS 344 HB3 -0.07 0.12 0.13 -0.04 1.79 1.93 2e5aA1 LYS 344 HG2 -0.02 -0.07 -0.15 -0.04 1.46 1.18 2e5aA1 LYS 344 HG3 -0.03 0.02 0.11 -0.04 1.46 1.52 2e5aA1 LYS 344 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 2e5aA1 LYS 344 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 2e5aA1 LYS 344 HE2 -0.01 0.22 0.08 -0.04 2.99 3.24 2e5aA1 LYS 344 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 2e5aA1 GLY 345 H -0.10 0.37 -0.55 -0.55 8.43 7.61 2e5aA1 GLY 345 HA2 0.01 -0.05 0.27 -0.51 4.01 3.73 2e5aA1 GLY 345 HA3 -0.06 0.07 0.28 -0.51 4.01 3.78 2e5aA1 ILE 346 H -0.00 0.45 -0.53 -0.55 8.25 7.61 2e5aA1 ILE 346 HA 0.33 0.14 0.89 -0.75 4.18 4.79 2e5aA1 ILE 346 HB 0.25 -0.06 0.10 -0.04 1.89 2.14 2e5aA1 ILE 346 HG12 0.05 0.08 0.03 -0.04 1.49 1.61 2e5aA1 ILE 346 HG13 0.02 0.07 -0.24 -0.04 1.21 1.01 2e5aA1 ILE 346 HG23 0.11 0.02 -0.09 -0.04 0.93 0.93 2e5aA1 ILE 346 HD13 0.19 -0.04 -0.12 -0.04 0.88 0.87 2e5aA1 MET 347 H 0.03 0.46 -0.31 -0.55 8.47 8.10 2e5aA1 MET 347 HA -0.50 0.20 0.54 -0.75 4.52 4.01 2e5aA1 MET 347 HB2 -0.18 0.10 -0.06 -0.04 2.15 1.98 2e5aA1 MET 347 HB3 -0.42 -0.07 -0.28 -0.04 2.03 1.22 2e5aA1 MET 347 HG2 -1.74 -0.01 -0.31 -0.04 2.63 0.53 2e5aA1 MET 347 HG3 -0.39 0.20 -0.24 -0.04 2.56 2.09 2e5aA1 MET 347 HE3 -0.12 0.00 -0.16 -0.04 2.10 1.79