============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 12 0.840 60.028 95.759 32.030 -99.200 -91.000 TRP 15 1.040 53.408 91.765 38.422 -99.200 -91.000 TRP6 15 1.020 52.361 90.161 39.811 -99.200 -91.000 HIS 20 0.900 48.853 86.861 28.396 -99.200 -91.000 TYR 26 0.840 49.111 78.254 29.870 -99.200 -91.000 PHE 39 1.000 71.016 92.570 42.543 -99.200 -91.000 HIS 41 0.900 65.308 98.446 49.536 -99.200 -91.000 HIS 55 0.900 55.048 87.839 50.566 -99.200 -91.000 TRP 61 1.040 45.858 87.044 39.181 -99.200 -91.000 TRP6 61 1.020 45.199 88.408 37.365 -99.200 -91.000 TYR 72 0.840 56.424 76.789 45.427 -99.200 -91.000 PHE 79 1.000 68.809 70.257 42.678 -99.200 -91.000 PHE 81 1.000 63.332 78.167 46.700 -99.200 -91.000 PHE 86 1.000 60.555 70.422 38.339 -99.200 -91.000 PHE 89 1.000 53.312 75.113 39.796 -99.200 -91.000 HIS 96 0.900 66.226 80.727 34.861 -99.200 -91.000 PHE 97 1.000 60.140 85.673 32.176 -99.200 -91.000 TYR 105 0.840 74.437 94.225 40.074 -99.200 -91.000 TYR 115 0.840 74.588 87.997 42.162 -99.200 -91.000 HIS 118 0.900 77.735 80.730 41.968 -99.200 -91.000 PHE 129 1.000 72.719 68.317 36.783 -99.200 -91.000 PHE 134 1.000 63.777 66.631 41.864 -99.200 -91.000 HIS 139 0.900 58.824 74.194 26.011 -99.200 -91.000 TYR 149 0.840 71.777 85.394 17.805 -99.200 -91.000 TYR 160 0.840 70.207 75.583 16.121 -99.200 -91.000 HIS 165 0.900 85.714 76.238 6.341 -99.200 -91.000 TYR 174 0.840 74.789 83.939 13.615 -99.200 -91.000 PHE 181 1.000 83.268 90.342 32.681 -99.200 -91.000 TYR 182 0.840 72.485 90.051 30.518 -99.200 -91.000 HIS 183 0.900 74.349 91.760 26.638 -99.200 -91.000 HIS 188 0.900 79.670 81.941 29.499 -99.200 -91.000 HIS 191 0.900 77.866 78.061 23.534 -99.200 -91.000 PHE 195 1.000 76.241 67.885 27.675 -99.200 -91.000 TRP 200 1.040 71.306 64.801 30.897 -99.200 -91.000 TRP6 200 1.020 71.282 66.614 32.416 -99.200 -91.000 TYR 213 0.840 58.550 98.941 22.672 -99.200 -91.000 HIS 223 0.900 44.073 97.460 43.143 -99.200 -91.000 TYR 232 0.840 64.047 106.669 37.104 -99.200 -91.000 PHE 236 1.000 69.430 96.219 37.808 -99.200 -91.000 PHE 243 1.000 67.299 107.578 24.355 -99.200 -91.000 HIS 251 0.900 69.308 114.097 31.542 -99.200 -91.000 TYR 256 0.840 74.565 105.347 27.264 -99.200 -91.000 TYR 265 0.840 65.182 98.874 20.934 -99.200 -91.000 PHE 288 1.000 69.168 75.519 22.846 -99.200 -91.000 PHE 291 1.000 60.611 79.732 18.874 -99.200 -91.000 PHE 294 1.000 64.370 91.326 16.268 -99.200 -91.000 PHE 298 1.000 62.084 101.036 16.123 -99.200 -91.000 HIS 333 0.900 75.495 97.488 14.952 -99.200 -91.000 TYR 334 0.840 74.211 93.669 7.469 -99.200 -91.000 TYR 335 0.840 71.371 93.830 15.164 -99.200 -91.000 HIS 339 0.900 62.078 90.169 13.004 -99.200 -91.000 HIS 350 0.900 50.214 94.222 21.139 -99.200 -91.000 TYR 351 0.840 54.793 95.255 13.607 -99.200 -91.000 PHE 363 1.000 52.974 104.742 34.182 -99.200 -91.000 PHE 367 1.000 52.961 107.173 38.417 -99.200 -91.000 TRP 382 1.040 80.965 97.293 28.684 -99.200 -91.000 TRP6 382 1.020 79.081 98.087 29.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2bA1 SER 2 H -0.10 0.15 0.12 -0.55 8.46 8.08 1i2bA1 SER 2 HA 0.04 0.06 0.47 -0.75 4.49 4.30 1i2bA1 SER 2 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 1i2bA1 SER 2 HB3 0.37 -0.02 0.01 -0.04 3.93 4.26 1i2bA1 ARG 3 H 0.04 0.13 0.28 -0.55 8.46 8.35 1i2bA1 ARG 3 HA 0.14 0.28 0.92 -0.75 4.34 4.93 1i2bA1 ARG 3 HB2 -0.15 -0.10 0.26 -0.04 1.90 1.86 1i2bA1 ARG 3 HB3 -0.52 0.05 -0.02 -0.04 1.80 1.26 1i2bA1 ARG 3 HG2 -0.17 -0.01 0.01 -0.04 1.67 1.46 1i2bA1 ARG 3 HG3 -0.09 -0.05 0.15 -0.04 1.67 1.64 1i2bA1 ARG 3 HD2 -0.19 -0.08 0.06 -0.04 3.22 2.97 1i2bA1 ARG 3 HD3 -0.25 0.18 0.13 -0.04 3.22 3.25 1i2bA1 VAL 4 H 0.33 0.89 0.38 -0.55 8.24 9.29 1i2bA1 VAL 4 HA 0.13 0.27 1.13 -0.75 4.13 4.90 1i2bA1 VAL 4 HB 0.03 -0.02 0.00 -0.04 2.12 2.09 1i2bA1 VAL 4 HG13 -0.05 -0.03 -0.30 -0.04 0.97 0.55 1i2bA1 VAL 4 HG23 -0.07 0.03 -0.29 -0.04 0.95 0.58 1i2bA1 MET 5 H 0.05 0.68 0.36 -0.55 8.47 9.02 1i2bA1 MET 5 HA -0.32 0.11 0.83 -0.75 4.52 4.39 1i2bA1 MET 5 HB2 -0.13 0.09 -0.01 -0.04 2.15 2.06 1i2bA1 MET 5 HB3 -0.04 0.03 0.23 -0.04 2.03 2.20 1i2bA1 MET 5 HG2 -0.06 -0.14 -0.35 -0.04 2.63 2.04 1i2bA1 MET 5 HG3 -0.20 -0.01 -0.20 -0.04 2.56 2.11 1i2bA1 MET 5 HE3 -0.29 0.01 -0.25 -0.04 2.10 1.54 1i2bA1 VAL 6 H -0.08 0.76 0.27 -0.55 8.24 8.65 1i2bA1 VAL 6 HA 0.09 0.21 1.00 -0.75 4.13 4.67 1i2bA1 VAL 6 HB 0.03 0.00 0.28 -0.04 2.12 2.40 1i2bA1 VAL 6 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.98 1i2bA1 VAL 6 HG23 0.01 0.04 -0.12 -0.04 0.95 0.84 1i2bA1 ILE 7 H 0.11 0.64 0.30 -0.55 8.25 8.75 1i2bA1 ILE 7 HA 0.11 0.16 0.82 -0.75 4.18 4.52 1i2bA1 ILE 7 HB 0.23 -0.13 0.31 -0.04 1.89 2.27 1i2bA1 ILE 7 HG12 0.03 -0.00 -0.03 -0.04 1.49 1.44 1i2bA1 ILE 7 HG13 0.03 0.13 -0.03 -0.04 1.21 1.29 1i2bA1 ILE 7 HG23 0.13 -0.01 0.06 -0.04 0.93 1.07 1i2bA1 ILE 7 HD13 -0.12 0.02 -0.04 -0.04 0.88 0.69 1i2bA1 GLY 8 H 0.13 0.80 0.52 -0.55 8.43 9.33 1i2bA1 GLY 8 HA2 0.09 -0.10 0.40 -0.51 4.01 3.89 1i2bA1 GLY 8 HA3 0.19 0.12 0.41 -0.51 4.01 4.21 1i2bA1 GLY 9 H 0.09 0.34 -0.07 -0.55 8.43 8.25 1i2bA1 GLY 9 HA2 0.01 0.04 0.04 -0.51 4.01 3.59 1i2bA1 GLY 9 HA3 0.08 0.19 0.21 -0.51 4.01 3.98 1i2bA1 ASP 10 H 0.01 -0.07 -0.51 -0.55 8.40 7.28 1i2bA1 ASP 10 HA -0.08 0.30 0.73 -0.75 4.63 4.83 1i2bA1 ASP 10 HB2 -0.09 0.01 -0.03 -0.04 2.71 2.56 1i2bA1 ASP 10 HB3 -0.08 -0.17 -0.03 -0.04 2.70 2.39 1i2bA1 GLY 11 H -0.02 0.38 -0.11 -0.55 8.43 8.14 1i2bA1 GLY 11 HA2 -0.04 0.10 0.43 -0.51 4.01 4.00 1i2bA1 GLY 11 HA3 -0.02 0.03 0.38 -0.51 4.01 3.88 1i2bA1 TYR 12 H 0.10 0.12 0.16 -0.55 8.29 8.12 1i2bA1 TYR 12 HA -0.03 0.13 0.45 -0.75 4.56 4.36 1i2bA1 TYR 12 HB2 -0.04 0.02 0.15 -0.04 3.06 3.15 1i2bA1 TYR 12 HB3 -0.05 -0.10 0.21 -0.04 2.98 3.00 1i2bA1 TYR 12 HD2 -0.02 0.00 0.07 -0.04 7.15 7.16 1i2bA1 TYR 12 HE2 -0.02 0.06 0.04 -0.04 6.85 6.89 1i2bA1 CYS 13 H -0.07 0.08 0.01 -0.55 8.50 7.97 1i2bA1 CYS 13 HA -0.44 0.13 0.51 -0.75 4.58 4.03 1i2bA1 CYS 13 HB2 -0.27 -0.01 0.09 -0.04 2.97 2.74 1i2bA1 CYS 13 HB3 -0.27 0.06 -0.05 -0.04 2.97 2.67 1i2bA1 GLY 14 H -0.51 -0.01 -0.28 -0.55 8.43 7.09 1i2bA1 GLY 14 HA2 -1.15 0.08 0.20 -0.51 4.01 2.63 1i2bA1 GLY 14 HA3 -0.43 0.13 0.06 -0.51 4.01 3.26 1i2bA1 TRP 15 H 0.02 0.60 -0.33 -0.55 7.97 7.71 1i2bA1 TRP 15 HA -0.18 0.20 0.48 -0.75 4.62 4.36 1i2bA1 TRP 15 HB2 -0.13 0.00 -0.07 -0.04 3.23 2.99 1i2bA1 TRP 15 HB3 -0.15 0.01 0.03 -0.04 3.23 3.09 1i2bA1 TRP 15 HD1 -0.09 -0.09 -0.13 -0.04 7.22 6.86 1i2bA1 TRP 15 HE1 -0.07 0.58 -0.03 -0.04 10.20 10.64 1i2bA1 TRP 15 HE3 -0.15 0.16 0.08 -0.04 7.59 7.64 1i2bA1 TRP 15 HZ2 -0.07 0.05 -0.03 -0.04 7.44 7.36 1i2bA1 TRP 15 HZ3 -0.14 -0.02 -0.09 -0.04 7.13 6.84 1i2bA1 TRP 15 HH2 -0.10 0.05 -0.32 -0.04 7.19 6.78 1i2bA1 ALA 16 H -0.17 0.30 -0.21 -0.55 8.40 7.77 1i2bA1 ALA 16 HA -0.50 0.02 0.36 -0.75 4.34 3.47 1i2bA1 ALA 16 HB3 -0.27 0.02 0.04 -0.04 1.41 1.16 1i2bA1 THR 17 H -0.31 0.44 -0.33 -0.55 8.28 7.53 1i2bA1 THR 17 HA -0.11 -0.02 0.40 -0.75 4.39 3.91 1i2bA1 THR 17 HB -0.16 0.06 0.05 -0.04 4.32 4.23 1i2bA1 THR 17 HG23 0.13 0.00 -0.18 -0.04 1.22 1.13 1i2bA1 ALA 18 H -0.25 0.67 -0.10 -0.55 8.40 8.18 1i2bA1 ALA 18 HA -0.14 0.01 0.34 -0.75 4.34 3.79 1i2bA1 ALA 18 HB3 -0.19 0.01 0.07 -0.04 1.41 1.27 1i2bA1 LEU 19 H -0.80 0.54 -0.18 -0.55 8.37 7.38 1i2bA1 LEU 19 HA -1.11 0.07 0.37 -0.75 4.35 2.92 1i2bA1 LEU 19 HB2 -0.87 0.03 0.08 -0.04 1.64 0.84 1i2bA1 LEU 19 HB3 -1.14 -0.06 -0.07 -0.04 1.64 0.33 1i2bA1 LEU 19 HG -2.36 0.12 -0.00 -0.04 1.64 -0.64 1i2bA1 LEU 19 HD13 -0.77 -0.01 -0.16 -0.04 0.93 -0.05 1i2bA1 LEU 19 HD23 -1.80 0.00 -0.06 -0.04 0.89 -1.01 1i2bA1 HIS 20 H -0.26 0.47 -0.19 -0.55 8.41 7.89 1i2bA1 HIS 20 HA -0.13 -0.02 0.39 -0.75 4.63 4.12 1i2bA1 HIS 20 HB2 -0.17 -0.07 0.11 -0.04 3.26 3.08 1i2bA1 HIS 20 HB3 -0.15 0.10 0.14 -0.04 3.20 3.25 1i2bA1 HIS 20 HD2 -0.04 0.10 -0.17 -0.04 6.97 6.82 1i2bA1 HIS 20 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 1i2bA1 LEU 21 H -0.11 0.65 -0.12 -0.55 8.37 8.25 1i2bA1 LEU 21 HA -0.08 0.03 0.35 -0.75 4.35 3.90 1i2bA1 LEU 21 HB2 -0.09 0.08 0.03 -0.04 1.64 1.62 1i2bA1 LEU 21 HB3 -0.15 -0.00 -0.10 -0.04 1.64 1.35 1i2bA1 LEU 21 HG -0.06 0.13 0.00 -0.04 1.64 1.67 1i2bA1 LEU 21 HD13 -0.13 -0.03 -0.18 -0.04 0.93 0.56 1i2bA1 LEU 21 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 1i2bA1 SER 22 H -0.10 0.48 -0.25 -0.55 8.46 8.05 1i2bA1 SER 22 HA 0.15 0.23 0.38 -0.75 4.49 4.49 1i2bA1 SER 22 HB2 0.02 -0.02 0.04 -0.04 3.95 3.94 1i2bA1 SER 22 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 1i2bA1 LYS 23 H 0.08 0.52 -0.17 -0.55 8.42 8.30 1i2bA1 LYS 23 HA 0.27 0.04 0.43 -0.75 4.32 4.30 1i2bA1 LYS 23 HB2 0.33 0.02 0.12 -0.04 1.87 2.30 1i2bA1 LYS 23 HB3 0.04 0.07 0.12 -0.04 1.79 1.98 1i2bA1 LYS 23 HG2 0.18 0.02 0.07 -0.04 1.46 1.69 1i2bA1 LYS 23 HG3 0.23 -0.10 -0.01 -0.04 1.46 1.53 1i2bA1 LYS 23 HD2 0.05 0.09 -0.35 -0.04 1.69 1.44 1i2bA1 LYS 23 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.64 1i2bA1 LYS 23 HE2 0.03 0.07 -0.07 -0.04 2.99 2.97 1i2bA1 LYS 23 HE3 0.06 -0.01 -0.09 -0.04 2.99 2.91 1i2bA1 LYS 24 H -0.05 0.44 -0.28 -0.55 8.42 7.98 1i2bA1 LYS 24 HA -0.02 0.04 0.47 -0.75 4.32 4.05 1i2bA1 LYS 24 HB2 0.11 0.04 0.10 -0.04 1.87 2.07 1i2bA1 LYS 24 HB3 0.06 -0.04 0.15 -0.04 1.79 1.91 1i2bA1 LYS 24 HG2 -0.66 0.21 0.02 -0.04 1.46 0.99 1i2bA1 LYS 24 HG3 -0.28 -0.09 -0.04 -0.04 1.46 1.01 1i2bA1 LYS 24 HD2 -0.05 0.05 -0.14 -0.04 1.69 1.50 1i2bA1 LYS 24 HD3 -0.04 -0.10 -0.05 -0.04 1.68 1.45 1i2bA1 LYS 24 HE2 0.00 0.06 0.05 -0.04 2.99 3.06 1i2bA1 LYS 24 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1i2bA1 ASN 25 H 0.06 0.34 -1.01 -0.55 8.53 7.39 1i2bA1 ASN 25 HA 0.03 0.14 0.28 -0.75 4.76 4.45 1i2bA1 ASN 25 HB2 -0.10 0.18 -0.03 -0.04 2.88 2.88 1i2bA1 ASN 25 HB3 -0.06 -0.11 0.19 -0.04 2.79 2.77 1i2bA1 ASN 25 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 1i2bA1 ASN 25 HD22 -0.04 0.00 -0.16 -0.04 7.74 7.50 1i2bA1 TYR 26 H 0.23 0.46 -0.10 -0.55 8.29 8.32 1i2bA1 TYR 26 HA 0.03 0.05 0.66 -0.75 4.56 4.54 1i2bA1 TYR 26 HB2 0.02 -0.08 -0.21 -0.04 3.06 2.75 1i2bA1 TYR 26 HB3 0.05 0.08 -0.08 -0.04 2.98 2.99 1i2bA1 TYR 26 HD2 0.00 0.10 -0.12 -0.04 7.15 7.09 1i2bA1 TYR 26 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 1i2bA1 GLU 27 H 0.16 0.59 0.07 -0.55 8.60 8.88 1i2bA1 GLU 27 HA 0.15 0.08 0.63 -0.75 4.29 4.39 1i2bA1 GLU 27 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 1i2bA1 GLU 27 HB3 0.11 0.00 0.02 -0.04 1.99 2.08 1i2bA1 GLU 27 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.22 1i2bA1 GLU 27 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 1i2bA1 VAL 28 H 0.19 0.23 0.17 -0.55 8.24 8.28 1i2bA1 VAL 28 HA 0.20 0.36 1.20 -0.75 4.13 5.13 1i2bA1 VAL 28 HB 0.06 -0.03 0.00 -0.04 2.12 2.10 1i2bA1 VAL 28 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.79 1i2bA1 VAL 28 HG23 0.08 0.05 -0.40 -0.04 0.95 0.64 1i2bA1 CYS 29 H -0.26 0.51 0.42 -0.55 8.50 8.63 1i2bA1 CYS 29 HA -0.11 0.25 0.87 -0.75 4.58 4.84 1i2bA1 CYS 29 HB2 -0.13 -0.02 -0.06 -0.04 2.97 2.72 1i2bA1 CYS 29 HB3 -1.08 0.07 -0.15 -0.04 2.97 1.77 1i2bA1 ILE 30 H -0.03 0.75 0.31 -0.55 8.25 8.72 1i2bA1 ILE 30 HA 0.01 0.25 1.04 -0.75 4.18 4.73 1i2bA1 ILE 30 HB 0.02 0.07 0.09 -0.04 1.89 2.03 1i2bA1 ILE 30 HG12 0.06 -0.02 0.01 -0.04 1.49 1.49 1i2bA1 ILE 30 HG13 0.03 0.04 -0.34 -0.04 1.21 0.89 1i2bA1 ILE 30 HG23 0.04 -0.07 -0.24 -0.04 0.93 0.62 1i2bA1 ILE 30 HD13 0.23 0.01 -0.14 -0.04 0.88 0.95 1i2bA1 VAL 31 H 0.06 0.51 0.22 -0.55 8.24 8.49 1i2bA1 VAL 31 HA 0.22 0.43 0.99 -0.75 4.13 5.01 1i2bA1 VAL 31 HB 0.07 -0.13 0.11 -0.04 2.12 2.14 1i2bA1 VAL 31 HG13 0.25 0.00 -0.13 -0.04 0.97 1.05 1i2bA1 VAL 31 HG23 -0.05 0.03 -0.22 -0.04 0.95 0.67 1i2bA1 ASP 32 H 0.13 0.67 0.35 -0.55 8.40 9.00 1i2bA1 ASP 32 HA 0.07 0.01 0.78 -0.75 4.63 4.74 1i2bA1 ASP 32 HB2 0.04 0.01 -0.38 -0.04 2.71 2.34 1i2bA1 ASP 32 HB3 -0.01 0.13 -0.05 -0.04 2.70 2.73 1i2bA1 ASN 33 H -0.01 0.08 0.22 -0.55 8.53 8.27 1i2bA1 ASN 33 HA -0.10 0.24 0.85 -0.75 4.76 5.00 1i2bA1 ASN 33 HB2 -0.09 0.09 -0.01 -0.04 2.88 2.84 1i2bA1 ASN 33 HB3 -0.09 0.15 -0.52 -0.04 2.79 2.30 1i2bA1 ASN 33 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 1i2bA1 ASN 33 HD22 -0.00 0.07 -0.02 -0.04 7.74 7.74 1i2bA1 LEU 34 H -0.06 -0.02 -0.08 -0.55 8.37 7.66 1i2bA1 LEU 34 HA -0.11 -0.03 0.28 -0.75 4.35 3.74 1i2bA1 LEU 34 HB2 -0.07 0.27 0.07 -0.04 1.64 1.87 1i2bA1 LEU 34 HB3 -0.08 -0.01 0.15 -0.04 1.64 1.66 1i2bA1 LEU 34 HG -0.06 0.03 -0.54 -0.04 1.64 1.03 1i2bA1 LEU 34 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 1i2bA1 LEU 34 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 1i2bA1 VAL 35 H -0.14 0.01 -0.31 -0.55 8.24 7.25 1i2bA1 VAL 35 HA -0.28 0.20 0.36 -0.75 4.13 3.66 1i2bA1 VAL 35 HB -0.14 0.04 0.01 -0.04 2.12 1.98 1i2bA1 VAL 35 HG13 -0.23 -0.01 -0.13 -0.04 0.97 0.55 1i2bA1 VAL 35 HG23 -0.50 0.03 -0.00 -0.04 0.95 0.44 1i2bA1 ARG 36 H -0.27 -0.00 -0.29 -0.55 8.46 7.34 1i2bA1 ARG 36 HA -0.47 0.10 0.37 -0.75 4.34 3.58 1i2bA1 ARG 36 HB2 -0.16 -0.00 0.06 -0.04 1.90 1.76 1i2bA1 ARG 36 HB3 -0.19 -0.03 -0.01 -0.04 1.80 1.53 1i2bA1 ARG 36 HG2 -0.20 -0.02 -0.04 -0.04 1.67 1.37 1i2bA1 ARG 36 HG3 -0.30 0.08 -0.24 -0.04 1.67 1.16 1i2bA1 ARG 36 HD2 -0.52 0.00 0.07 -0.04 3.22 2.73 1i2bA1 ARG 36 HD3 -0.25 -0.02 0.04 -0.04 3.22 2.96 1i2bA1 ARG 37 H -0.21 0.20 -0.34 -0.55 8.46 7.55 1i2bA1 ARG 37 HA -0.19 0.08 0.44 -0.75 4.34 3.92 1i2bA1 ARG 37 HB2 -0.10 0.17 0.11 -0.04 1.90 2.05 1i2bA1 ARG 37 HB3 -0.08 0.07 0.03 -0.04 1.80 1.78 1i2bA1 ARG 37 HG2 -0.15 0.03 -0.02 -0.04 1.67 1.49 1i2bA1 ARG 37 HG3 -0.14 -0.16 0.01 -0.04 1.67 1.34 1i2bA1 ARG 37 HD2 -0.07 -0.01 0.03 -0.04 3.22 3.13 1i2bA1 ARG 37 HD3 -0.08 0.08 -0.00 -0.04 3.22 3.18 1i2bA1 LEU 38 H -0.21 0.19 -0.23 -0.55 8.37 7.56 1i2bA1 LEU 38 HA 0.10 0.10 0.48 -0.75 4.35 4.27 1i2bA1 LEU 38 HB2 -0.08 0.01 0.11 -0.04 1.64 1.63 1i2bA1 LEU 38 HB3 -0.25 0.09 0.17 -0.04 1.64 1.61 1i2bA1 LEU 38 HG 0.05 -0.00 -0.18 -0.04 1.64 1.47 1i2bA1 LEU 38 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 1i2bA1 LEU 38 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 1i2bA1 PHE 39 H -0.30 0.39 -0.19 -0.55 8.34 7.69 1i2bA1 PHE 39 HA 0.03 0.05 0.37 -0.75 4.62 4.32 1i2bA1 PHE 39 HB2 -0.26 0.15 0.11 -0.04 3.15 3.11 1i2bA1 PHE 39 HB3 0.05 -0.03 -0.02 -0.04 3.06 3.02 1i2bA1 PHE 39 HD2 -0.14 -0.01 -0.03 -0.04 7.28 7.06 1i2bA1 PHE 39 HE2 -0.15 -0.03 -0.06 -0.04 7.38 7.09 1i2bA1 PHE 39 HZ -0.10 -0.02 -0.07 -0.04 7.32 7.08 1i2bA1 ASP 40 H -0.07 0.28 -0.34 -0.55 8.40 7.74 1i2bA1 ASP 40 HA -0.03 -0.08 0.38 -0.75 4.63 4.16 1i2bA1 ASP 40 HB2 -0.25 0.18 0.17 -0.04 2.71 2.76 1i2bA1 ASP 40 HB3 -0.23 0.25 -0.05 -0.04 2.70 2.63 1i2bA1 HIS 41 H -0.07 0.31 -0.13 -0.55 8.41 7.98 1i2bA1 HIS 41 HA 0.01 0.09 0.46 -0.75 4.63 4.44 1i2bA1 HIS 41 HB2 -0.00 0.04 0.22 -0.04 3.26 3.47 1i2bA1 HIS 41 HB3 0.00 0.01 0.02 -0.04 3.20 3.18 1i2bA1 HIS 41 HD2 -0.01 0.05 0.03 -0.04 6.97 7.00 1i2bA1 HIS 41 HE1 -0.04 -0.07 -0.02 -0.04 7.75 7.57 1i2bA1 GLN 42 H 0.15 0.57 -0.04 -0.55 8.47 8.61 1i2bA1 GLN 42 HA 0.09 0.07 0.42 -0.75 4.36 4.18 1i2bA1 GLN 42 HB2 0.19 -0.04 0.13 -0.04 2.15 2.39 1i2bA1 GLN 42 HB3 0.11 -0.02 0.02 -0.04 2.02 2.09 1i2bA1 GLN 42 HG2 0.07 0.01 0.02 -0.04 2.40 2.47 1i2bA1 GLN 42 HG3 0.11 0.07 0.05 -0.04 2.39 2.58 1i2bA1 GLN 42 HE21 0.06 -0.06 -0.03 -0.04 6.97 6.90 1i2bA1 GLN 42 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 1i2bA1 LEU 43 H 0.12 0.46 -0.16 -0.55 8.37 8.24 1i2bA1 LEU 43 HA 0.06 0.21 0.78 -0.75 4.35 4.65 1i2bA1 LEU 43 HB2 0.13 -0.03 0.05 -0.04 1.64 1.75 1i2bA1 LEU 43 HB3 0.08 -0.04 0.09 -0.04 1.64 1.74 1i2bA1 LEU 43 HG 0.18 -0.00 -0.02 -0.04 1.64 1.76 1i2bA1 LEU 43 HD13 0.29 -0.05 -0.04 -0.04 0.93 1.08 1i2bA1 LEU 43 HD23 0.01 0.02 -0.06 -0.04 0.89 0.83 1i2bA1 GLY 44 H 0.06 0.27 -0.27 -0.55 8.43 7.94 1i2bA1 GLY 44 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1i2bA1 GLY 44 HA3 0.04 0.12 0.51 -0.51 4.01 4.16 1i2bA1 LEU 45 H 0.01 0.45 0.15 -0.55 8.37 8.43 1i2bA1 LEU 45 HA -0.03 0.20 0.83 -0.75 4.35 4.60 1i2bA1 LEU 45 HB2 -0.03 -0.10 -0.01 -0.04 1.64 1.47 1i2bA1 LEU 45 HB3 -0.06 -0.15 0.07 -0.04 1.64 1.45 1i2bA1 LEU 45 HG 0.07 0.07 -0.23 -0.04 1.64 1.52 1i2bA1 LEU 45 HD13 0.22 -0.06 -0.07 -0.04 0.93 0.97 1i2bA1 LEU 45 HD23 0.02 0.04 -0.16 -0.04 0.89 0.75 1i2bA1 GLU 46 H -0.13 0.20 0.17 -0.55 8.60 8.29 1i2bA1 GLU 46 HA -0.09 0.00 0.58 -0.75 4.29 4.02 1i2bA1 GLU 46 HB2 -0.02 0.11 -0.27 -0.04 2.09 1.88 1i2bA1 GLU 46 HB3 0.04 0.04 -0.05 -0.04 1.99 1.99 1i2bA1 GLU 46 HG2 0.02 0.33 -0.14 -0.04 2.34 2.51 1i2bA1 GLU 46 HG3 -0.03 -0.14 0.06 -0.04 2.34 2.19 1i2bA1 SER 47 H -0.07 0.10 0.08 -0.55 8.46 8.02 1i2bA1 SER 47 HA -0.05 -0.06 0.42 -0.75 4.49 4.05 1i2bA1 SER 47 HB2 -0.08 -0.13 0.06 -0.04 3.95 3.77 1i2bA1 SER 47 HB3 -0.05 0.17 0.07 -0.04 3.93 4.08 1i2bA1 LEU 48 H 0.15 0.55 0.32 -0.55 8.37 8.84 1i2bA1 LEU 48 HA 0.19 0.11 0.34 -0.75 4.35 4.24 1i2bA1 LEU 48 HB2 0.21 -0.03 0.09 -0.04 1.64 1.86 1i2bA1 LEU 48 HB3 0.11 -0.15 0.17 -0.04 1.64 1.73 1i2bA1 LEU 48 HG -0.15 0.04 -0.36 -0.04 1.64 1.13 1i2bA1 LEU 48 HD13 -0.07 0.02 -0.09 -0.04 0.93 0.75 1i2bA1 LEU 48 HD23 0.17 -0.03 -0.13 -0.04 0.89 0.86 1i2bA1 THR 49 H -0.05 -0.11 -0.06 -0.55 8.28 7.51 1i2bA1 THR 49 HA -0.51 0.26 0.78 -0.75 4.39 4.16 1i2bA1 PRO 50 HA -0.02 0.01 0.48 -0.51 4.44 4.40 1i2bA1 PRO 50 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 1i2bA1 PRO 50 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1i2bA1 PRO 50 HG2 0.05 0.01 0.07 -0.04 2.03 2.11 1i2bA1 PRO 50 HG3 0.10 0.04 0.05 -0.04 2.03 2.17 1i2bA1 PRO 50 HD2 -0.18 0.05 0.20 -0.04 3.68 3.70 1i2bA1 PRO 50 HD3 0.02 0.21 0.17 -0.04 3.65 4.01 1i2bA1 ILE 51 H -0.04 0.10 0.17 -0.55 8.25 7.92 1i2bA1 ILE 51 HA -0.03 0.30 0.87 -0.75 4.18 4.56 1i2bA1 ILE 51 HB -0.14 0.10 0.01 -0.04 1.89 1.82 1i2bA1 ILE 51 HG12 -0.08 -0.06 0.05 -0.04 1.49 1.36 1i2bA1 ILE 51 HG13 -0.10 0.03 -0.20 -0.04 1.21 0.90 1i2bA1 ILE 51 HG23 -0.05 0.04 -0.37 -0.04 0.93 0.50 1i2bA1 ILE 51 HD13 -0.14 -0.04 -0.05 -0.04 0.88 0.61 1i2bA1 ALA 52 H -0.08 0.27 0.10 -0.55 8.40 8.14 1i2bA1 ALA 52 HA -0.03 0.09 0.60 -0.75 4.34 4.24 1i2bA1 ALA 52 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1i2bA1 SER 53 H -0.04 0.09 0.16 -0.55 8.46 8.12 1i2bA1 SER 53 HA -0.07 0.14 0.46 -0.75 4.49 4.27 1i2bA1 SER 53 HB2 0.04 -0.03 0.16 -0.04 3.95 4.08 1i2bA1 SER 53 HB3 -0.01 0.15 0.15 -0.04 3.93 4.18 1i2bA1 ILE 54 H -0.08 0.15 0.16 -0.55 8.25 7.93 1i2bA1 ILE 54 HA -0.37 0.19 0.39 -0.75 4.18 3.64 1i2bA1 ILE 54 HB -0.21 -0.01 0.10 -0.04 1.89 1.74 1i2bA1 ILE 54 HG12 -0.17 -0.05 -0.09 -0.04 1.49 1.14 1i2bA1 ILE 54 HG13 -0.24 0.05 -0.16 -0.04 1.21 0.82 1i2bA1 ILE 54 HG23 -0.27 0.01 -0.02 -0.04 0.93 0.62 1i2bA1 ILE 54 HD13 -0.29 0.01 -0.01 -0.04 0.88 0.55 1i2bA1 HIS 55 H 0.13 0.05 -0.17 -0.55 8.41 7.86 1i2bA1 HIS 55 HA -0.03 0.15 0.40 -0.75 4.63 4.40 1i2bA1 HIS 55 HB2 -0.04 -0.04 0.04 -0.04 3.26 3.19 1i2bA1 HIS 55 HB3 -0.02 0.10 -0.01 -0.04 3.20 3.22 1i2bA1 HIS 55 HD2 -0.02 0.07 -0.01 -0.04 6.97 6.97 1i2bA1 HIS 55 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.65 1i2bA1 ASP 56 H 0.04 0.02 -0.24 -0.55 8.40 7.66 1i2bA1 ASP 56 HA 0.04 0.11 0.45 -0.75 4.63 4.47 1i2bA1 ASP 56 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.72 1i2bA1 ASP 56 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1i2bA1 ARG 57 H -0.11 0.48 -0.30 -0.55 8.46 7.98 1i2bA1 ARG 57 HA 0.03 0.15 0.35 -0.75 4.34 4.11 1i2bA1 ARG 57 HB2 -0.49 0.01 0.15 -0.04 1.90 1.53 1i2bA1 ARG 57 HB3 -0.92 -0.02 -0.06 -0.04 1.80 0.76 1i2bA1 ARG 57 HG2 -0.42 0.25 0.09 -0.04 1.67 1.55 1i2bA1 ARG 57 HG3 -0.34 -0.00 -0.15 -0.04 1.67 1.14 1i2bA1 ARG 57 HD2 -0.71 -0.12 -0.22 -0.04 3.22 2.14 1i2bA1 ARG 57 HD3 -2.08 -0.07 -0.04 -0.04 3.22 1.00 1i2bA1 ILE 58 H -0.00 0.49 -0.13 -0.55 8.25 8.05 1i2bA1 ILE 58 HA 0.33 0.04 0.44 -0.75 4.18 4.24 1i2bA1 ILE 58 HB 0.03 0.04 0.15 -0.04 1.89 2.07 1i2bA1 ILE 58 HG12 0.22 -0.02 -0.00 -0.04 1.49 1.64 1i2bA1 ILE 58 HG13 0.06 0.02 0.05 -0.04 1.21 1.30 1i2bA1 ILE 58 HG23 0.10 -0.00 -0.06 -0.04 0.93 0.93 1i2bA1 ILE 58 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.72 1i2bA1 SER 59 H 0.08 0.43 -0.24 -0.55 8.46 8.18 1i2bA1 SER 59 HA 0.08 0.05 0.42 -0.75 4.49 4.29 1i2bA1 SER 59 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 1i2bA1 SER 59 HB3 0.05 0.02 0.15 -0.04 3.93 4.10 1i2bA1 ARG 60 H 0.10 0.56 -0.24 -0.55 8.46 8.32 1i2bA1 ARG 60 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1i2bA1 ARG 60 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 1i2bA1 ARG 60 HB3 0.14 0.16 0.05 -0.04 1.80 2.11 1i2bA1 ARG 60 HG2 -0.21 -0.16 -0.13 -0.04 1.67 1.14 1i2bA1 ARG 60 HG3 0.00 0.04 -0.26 -0.04 1.67 1.40 1i2bA1 ARG 60 HD2 -0.94 0.00 -0.03 -0.04 3.22 2.21 1i2bA1 ARG 60 HD3 -0.22 -0.00 0.07 -0.04 3.22 3.04 1i2bA1 TRP 61 H 0.38 0.46 -0.19 -0.55 7.97 8.06 1i2bA1 TRP 61 HA 0.04 0.01 0.40 -0.75 4.62 4.31 1i2bA1 TRP 61 HB2 0.14 0.02 0.09 -0.04 3.23 3.43 1i2bA1 TRP 61 HB3 0.09 0.13 0.12 -0.04 3.23 3.53 1i2bA1 TRP 61 HD1 0.02 0.07 -0.19 -0.04 7.22 7.08 1i2bA1 TRP 61 HE1 -0.03 0.02 -0.15 -0.04 10.20 10.00 1i2bA1 TRP 61 HE3 0.02 0.00 -0.01 -0.04 7.59 7.55 1i2bA1 TRP 61 HZ2 -0.05 0.04 -0.08 -0.04 7.44 7.30 1i2bA1 TRP 61 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.11 1i2bA1 TRP 61 HH2 -0.04 -0.03 -0.02 -0.04 7.19 7.06 1i2bA1 LYS 62 H 0.18 0.40 -0.27 -0.55 8.42 8.17 1i2bA1 LYS 62 HA -0.09 0.11 0.38 -0.75 4.32 3.96 1i2bA1 LYS 62 HB2 0.09 0.03 0.08 -0.04 1.87 2.03 1i2bA1 LYS 62 HB3 0.04 0.07 0.10 -0.04 1.79 1.97 1i2bA1 LYS 62 HG2 -0.01 -0.02 -0.25 -0.04 1.46 1.13 1i2bA1 LYS 62 HG3 0.00 0.04 -0.34 -0.04 1.46 1.12 1i2bA1 LYS 62 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.56 1i2bA1 LYS 62 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 1i2bA1 LYS 62 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 1i2bA1 LYS 62 HE3 0.01 0.05 -0.10 -0.04 2.99 2.91 1i2bA1 ALA 63 H -0.00 0.46 -0.15 -0.55 8.40 8.17 1i2bA1 ALA 63 HA -0.04 0.03 0.40 -0.75 4.34 3.98 1i2bA1 ALA 63 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 1i2bA1 LEU 64 H -0.10 0.45 -0.20 -0.55 8.37 7.98 1i2bA1 LEU 64 HA -0.08 0.06 0.55 -0.75 4.35 4.12 1i2bA1 LEU 64 HB2 -0.19 0.04 0.15 -0.04 1.64 1.60 1i2bA1 LEU 64 HB3 -0.13 -0.03 -0.02 -0.04 1.64 1.42 1i2bA1 LEU 64 HG -0.04 0.04 0.02 -0.04 1.64 1.62 1i2bA1 LEU 64 HD13 0.16 -0.04 -0.16 -0.04 0.93 0.86 1i2bA1 LEU 64 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.89 1i2bA1 THR 65 H -0.46 0.54 0.06 -0.55 8.28 7.88 1i2bA1 THR 65 HA -0.29 0.22 0.97 -0.75 4.39 4.54 1i2bA1 THR 65 HB -0.51 -0.00 0.10 -0.04 4.32 3.87 1i2bA1 THR 65 HG23 -1.26 -0.01 -0.03 -0.04 1.22 -0.12 1i2bA1 GLY 66 H -0.22 0.44 0.03 -0.55 8.43 8.14 1i2bA1 GLY 66 HA2 -0.09 0.10 0.36 -0.51 4.01 3.87 1i2bA1 GLY 66 HA3 -0.10 0.07 0.58 -0.51 4.01 4.06 1i2bA1 LYS 67 H -0.29 0.03 -0.39 -0.55 8.42 7.20 1i2bA1 LYS 67 HA 0.00 0.12 0.63 -0.75 4.32 4.32 1i2bA1 LYS 67 HB2 -0.12 -0.06 -0.06 -0.04 1.87 1.59 1i2bA1 LYS 67 HB3 0.17 0.02 -0.10 -0.04 1.79 1.84 1i2bA1 LYS 67 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 1i2bA1 LYS 67 HG3 -0.13 0.07 -0.16 -0.04 1.46 1.20 1i2bA1 LYS 67 HD2 0.03 -0.10 -0.11 -0.04 1.69 1.47 1i2bA1 LYS 67 HD3 0.17 0.09 -0.08 -0.04 1.68 1.82 1i2bA1 LYS 67 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1i2bA1 LYS 67 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 1i2bA1 SER 68 H 0.08 0.20 0.14 -0.55 8.46 8.33 1i2bA1 SER 68 HA 0.13 0.15 0.89 -0.75 4.49 4.91 1i2bA1 SER 68 HB2 0.07 0.00 0.13 -0.04 3.95 4.11 1i2bA1 SER 68 HB3 0.06 -0.02 -0.10 -0.04 3.93 3.83 1i2bA1 ILE 69 H 0.18 0.18 0.08 -0.55 8.25 8.15 1i2bA1 ILE 69 HA 0.11 0.32 0.82 -0.75 4.18 4.68 1i2bA1 ILE 69 HB 0.13 -0.08 0.10 -0.04 1.89 2.00 1i2bA1 ILE 69 HG12 0.06 0.06 -0.12 -0.04 1.49 1.45 1i2bA1 ILE 69 HG13 0.25 0.00 -0.21 -0.04 1.21 1.21 1i2bA1 ILE 69 HG23 0.03 0.01 -0.30 -0.04 0.93 0.63 1i2bA1 ILE 69 HD13 -0.30 -0.02 -0.16 -0.04 0.88 0.36 1i2bA1 GLU 70 H 0.06 0.48 0.31 -0.55 8.60 8.91 1i2bA1 GLU 70 HA -0.06 0.05 0.45 -0.75 4.29 3.98 1i2bA1 LEU 71 H -0.26 0.22 0.19 -0.55 8.37 7.98 1i2bA1 LEU 71 HA -0.10 0.19 1.06 -0.75 4.35 4.75 1i2bA1 LEU 71 HB2 -0.11 0.08 -0.10 -0.04 1.64 1.47 1i2bA1 LEU 71 HB3 -0.15 0.00 0.10 -0.04 1.64 1.55 1i2bA1 LEU 71 HG -0.10 -0.04 -0.37 -0.04 1.64 1.09 1i2bA1 LEU 71 HD13 -0.08 0.03 -0.08 -0.04 0.93 0.76 1i2bA1 LEU 71 HD23 -0.41 -0.01 -0.12 -0.04 0.89 0.31 1i2bA1 TYR 72 H 0.11 0.71 0.30 -0.55 8.29 8.87 1i2bA1 TYR 72 HA 0.12 0.17 0.85 -0.75 4.56 4.95 1i2bA1 TYR 72 HB2 0.06 -0.08 0.15 -0.04 3.06 3.15 1i2bA1 TYR 72 HB3 0.11 0.00 -0.03 -0.04 2.98 3.03 1i2bA1 TYR 72 HD2 -0.07 -0.02 -0.15 -0.04 7.15 6.88 1i2bA1 TYR 72 HE2 -0.10 0.03 -0.12 -0.04 6.85 6.61 1i2bA1 VAL 73 H 0.17 0.24 0.07 -0.55 8.24 8.17 1i2bA1 VAL 73 HA 0.04 0.27 0.98 -0.75 4.13 4.66 1i2bA1 VAL 73 HB 0.02 0.03 0.17 -0.04 2.12 2.30 1i2bA1 VAL 73 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.80 1i2bA1 VAL 73 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.82 1i2bA1 GLY 74 H -0.20 0.31 0.01 -0.55 8.43 8.00 1i2bA1 GLY 74 HA2 -0.59 0.08 0.39 -0.51 4.01 3.38 1i2bA1 GLY 74 HA3 -2.42 0.13 0.24 -0.51 4.01 1.45 1i2bA1 ASP 75 H -0.38 0.24 0.13 -0.55 8.40 7.84 1i2bA1 ASP 75 HA -0.01 0.03 0.69 -0.75 4.63 4.59 1i2bA1 ASP 75 HB2 -0.03 0.07 0.09 -0.04 2.71 2.79 1i2bA1 ASP 75 HB3 -0.01 0.05 0.19 -0.04 2.70 2.88 1i2bA1 ILE 76 H 0.13 0.17 0.15 -0.55 8.25 8.15 1i2bA1 ILE 76 HA 0.27 0.15 0.32 -0.75 4.18 4.17 1i2bA1 ILE 76 HB 0.09 0.12 0.08 -0.04 1.89 2.14 1i2bA1 ILE 76 HG12 0.13 -0.11 0.10 -0.04 1.49 1.57 1i2bA1 ILE 76 HG13 0.11 0.03 -0.17 -0.04 1.21 1.13 1i2bA1 ILE 76 HG23 0.15 -0.00 -0.02 -0.04 0.93 1.02 1i2bA1 ILE 76 HD13 0.07 0.06 -0.05 -0.04 0.88 0.92 1i2bA1 CYS 77 H 0.11 -0.04 -0.47 -0.55 8.50 7.55 1i2bA1 CYS 77 HA 0.10 0.19 0.43 -0.75 4.58 4.54 1i2bA1 CYS 77 HB2 0.12 -0.07 -0.01 -0.04 2.97 2.96 1i2bA1 CYS 77 HB3 0.13 0.05 0.02 -0.04 2.97 3.13 1i2bA1 ASP 78 H 0.16 0.43 -0.45 -0.55 8.40 7.99 1i2bA1 ASP 78 HA 0.14 0.12 0.64 -0.75 4.63 4.79 1i2bA1 ASP 78 HB2 0.09 0.00 0.09 -0.04 2.71 2.85 1i2bA1 ASP 78 HB3 0.14 0.24 0.28 -0.04 2.70 3.32 1i2bA1 PHE 79 H 0.26 0.30 0.02 -0.55 8.34 8.37 1i2bA1 PHE 79 HA 0.08 0.11 0.29 -0.75 4.62 4.35 1i2bA1 PHE 79 HB2 0.03 0.08 0.07 -0.04 3.15 3.29 1i2bA1 PHE 79 HB3 0.03 0.00 0.03 -0.04 3.06 3.09 1i2bA1 PHE 79 HD2 0.05 -0.00 -0.08 -0.04 7.28 7.21 1i2bA1 PHE 79 HE2 0.13 0.13 -0.03 -0.04 7.38 7.56 1i2bA1 PHE 79 HZ 0.06 0.09 -0.17 -0.04 7.32 7.26 1i2bA1 GLU 80 H 0.16 0.09 -0.20 -0.55 8.60 8.11 1i2bA1 GLU 80 HA 0.01 0.13 0.38 -0.75 4.29 4.05 1i2bA1 GLU 80 HB2 0.10 0.04 0.07 -0.04 2.09 2.26 1i2bA1 GLU 80 HB3 0.10 -0.07 0.04 -0.04 1.99 2.01 1i2bA1 PHE 81 H 0.18 0.10 -0.27 -0.55 8.34 7.80 1i2bA1 PHE 81 HA -0.04 0.09 0.39 -0.75 4.62 4.31 1i2bA1 PHE 81 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1i2bA1 PHE 81 HB3 0.00 0.16 0.11 -0.04 3.06 3.29 1i2bA1 PHE 81 HD2 0.02 0.10 -0.26 -0.04 7.28 7.10 1i2bA1 PHE 81 HE2 0.06 -0.01 -0.42 -0.04 7.38 6.97 1i2bA1 PHE 81 HZ 0.08 0.10 -0.47 -0.04 7.32 6.98 1i2bA1 LEU 82 H -0.02 0.46 -0.13 -0.55 8.37 8.13 1i2bA1 LEU 82 HA -0.50 -0.02 0.32 -0.75 4.35 3.40 1i2bA1 LEU 82 HB2 0.02 -0.04 0.02 -0.04 1.64 1.61 1i2bA1 LEU 82 HB3 -0.26 0.07 0.06 -0.04 1.64 1.47 1i2bA1 LEU 82 HG -0.11 0.04 -0.25 -0.04 1.64 1.28 1i2bA1 LEU 82 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.78 1i2bA1 LEU 82 HD23 0.10 0.02 -0.20 -0.04 0.89 0.78 1i2bA1 ALA 83 H -0.55 0.79 -0.11 -0.55 8.40 7.98 1i2bA1 ALA 83 HA -0.46 0.04 0.39 -0.75 4.34 3.56 1i2bA1 ALA 83 HB3 -0.53 0.02 0.07 -0.04 1.41 0.92 1i2bA1 GLU 84 H -0.29 0.51 -0.17 -0.55 8.60 8.10 1i2bA1 GLU 84 HA -0.23 0.05 0.38 -0.75 4.29 3.74 1i2bA1 GLU 84 HB2 -0.18 0.05 0.12 -0.04 2.09 2.04 1i2bA1 GLU 84 HB3 -0.10 -0.03 0.00 -0.04 1.99 1.82 1i2bA1 SER 85 H -0.52 0.50 -0.26 -0.55 8.46 7.64 1i2bA1 SER 85 HA -0.74 0.03 0.39 -0.75 4.49 3.41 1i2bA1 SER 85 HB2 -0.65 0.10 0.07 -0.04 3.95 3.43 1i2bA1 SER 85 HB3 -1.00 -0.08 -0.05 -0.04 3.93 2.76 1i2bA1 PHE 86 H -0.21 0.56 -0.18 -0.55 8.34 7.96 1i2bA1 PHE 86 HA -0.14 -0.02 0.38 -0.75 4.62 4.09 1i2bA1 PHE 86 HB2 -0.17 0.03 0.08 -0.04 3.15 3.05 1i2bA1 PHE 86 HB3 -0.28 0.09 0.09 -0.04 3.06 2.92 1i2bA1 PHE 86 HD2 0.01 -0.02 -0.23 -0.04 7.28 7.00 1i2bA1 PHE 86 HE2 0.09 0.04 -0.30 -0.04 7.38 7.17 1i2bA1 PHE 86 HZ 0.08 0.12 -0.10 -0.04 7.32 7.38 1i2bA1 LYS 87 H -0.23 0.60 -0.08 -0.55 8.42 8.15 1i2bA1 LYS 87 HA -0.03 0.10 0.42 -0.75 4.32 4.06 1i2bA1 LYS 87 HB2 -0.25 0.02 0.11 -0.04 1.87 1.71 1i2bA1 LYS 87 HB3 -0.14 -0.03 0.01 -0.04 1.79 1.59 1i2bA1 LYS 87 HG2 -0.34 0.03 0.03 -0.04 1.46 1.14 1i2bA1 LYS 87 HG3 -0.98 0.08 0.06 -0.04 1.46 0.57 1i2bA1 LYS 87 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 1i2bA1 LYS 87 HD3 -0.47 -0.01 -0.03 -0.04 1.68 1.13 1i2bA1 LYS 87 HE2 -0.59 -0.04 -0.24 -0.04 2.99 2.07 1i2bA1 LYS 87 HE3 -0.27 0.01 -0.10 -0.04 2.99 2.59 1i2bA1 SER 88 H -0.15 0.35 -0.35 -0.55 8.46 7.76 1i2bA1 SER 88 HA -0.01 0.04 0.48 -0.75 4.49 4.25 1i2bA1 SER 88 HB2 0.02 -0.03 0.08 -0.04 3.95 3.97 1i2bA1 SER 88 HB3 -0.08 0.02 0.15 -0.04 3.93 3.98 1i2bA1 PHE 89 H -0.05 0.47 -0.11 -0.55 8.34 8.10 1i2bA1 PHE 89 HA -0.00 0.10 0.55 -0.75 4.62 4.51 1i2bA1 PHE 89 HB2 -0.07 -0.10 -0.02 -0.04 3.15 2.92 1i2bA1 PHE 89 HB3 -0.27 0.04 -0.01 -0.04 3.06 2.77 1i2bA1 PHE 89 HD2 -0.04 0.01 -0.23 -0.04 7.28 6.98 1i2bA1 PHE 89 HE2 0.01 -0.06 -0.45 -0.04 7.38 6.83 1i2bA1 PHE 89 HZ 0.03 0.15 -0.35 -0.04 7.32 7.11 1i2bA1 GLU 90 H -0.17 0.60 -0.05 -0.55 8.60 8.43 1i2bA1 GLU 90 HA -0.23 0.08 0.31 -0.75 4.29 3.70 1i2bA1 GLU 90 HB2 -0.21 0.09 0.05 -0.04 2.09 1.98 1i2bA1 GLU 90 HB3 -0.10 -0.06 0.10 -0.04 1.99 1.89 1i2bA1 GLU 90 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 1i2bA1 GLU 90 HG3 -0.09 0.07 -0.47 -0.04 2.34 1.81 1i2bA1 PRO 91 HA -0.07 0.06 0.36 -0.51 4.44 4.28 1i2bA1 PRO 91 HB2 -0.00 0.13 -0.11 -0.04 2.28 2.26 1i2bA1 PRO 91 HB3 0.22 -0.09 -0.09 -0.04 2.02 2.02 1i2bA1 PRO 91 HG2 -0.69 0.07 -0.08 -0.04 2.03 1.29 1i2bA1 PRO 91 HG3 -0.69 -0.08 -0.06 -0.04 2.03 1.15 1i2bA1 PRO 91 HD2 -1.25 0.17 0.14 -0.04 3.68 2.69 1i2bA1 PRO 91 HD3 -0.36 0.01 0.00 -0.04 3.65 3.27 1i2bA1 ASP 92 H 0.03 0.63 0.42 -0.55 8.40 8.93 1i2bA1 ASP 92 HA 0.04 0.14 0.75 -0.75 4.63 4.81 1i2bA1 ASP 92 HB2 0.07 0.02 0.23 -0.04 2.71 2.99 1i2bA1 ASP 92 HB3 0.07 0.01 0.14 -0.04 2.70 2.87 1i2bA1 SER 93 H 0.08 0.35 0.36 -0.55 8.46 8.69 1i2bA1 SER 93 HA 0.08 0.26 0.87 -0.75 4.49 4.95 1i2bA1 SER 93 HB2 0.03 -0.09 0.00 -0.04 3.95 3.85 1i2bA1 SER 93 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.88 1i2bA1 VAL 94 H -0.01 0.79 0.31 -0.55 8.24 8.79 1i2bA1 VAL 94 HA 0.01 0.16 1.05 -0.75 4.13 4.59 1i2bA1 VAL 94 HB 0.06 0.02 0.05 -0.04 2.12 2.21 1i2bA1 VAL 94 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 1i2bA1 VAL 94 HG23 0.14 0.01 -0.20 -0.04 0.95 0.85 1i2bA1 VAL 95 H -0.01 0.67 0.32 -0.55 8.24 8.67 1i2bA1 VAL 95 HA -0.16 0.36 1.06 -0.75 4.13 4.64 1i2bA1 VAL 95 HB 0.01 -0.11 0.15 -0.04 2.12 2.13 1i2bA1 VAL 95 HG13 -0.54 -0.02 -0.14 -0.04 0.97 0.23 1i2bA1 VAL 95 HG23 -0.08 0.02 -0.16 -0.04 0.95 0.70 1i2bA1 HIS 96 H -0.09 0.69 0.26 -0.55 8.41 8.73 1i2bA1 HIS 96 HA -0.02 0.03 0.99 -0.75 4.63 4.88 1i2bA1 HIS 96 HB2 -0.02 0.08 -0.03 -0.04 3.26 3.26 1i2bA1 HIS 96 HB3 -0.07 -0.02 0.23 -0.04 3.20 3.30 1i2bA1 HIS 96 HD2 0.03 0.05 -0.04 -0.04 6.97 6.97 1i2bA1 HIS 96 HE1 0.07 0.14 -0.08 -0.04 7.75 7.83 1i2bA1 PHE 97 H 0.29 0.69 0.31 -0.55 8.34 9.07 1i2bA1 PHE 97 HA -0.04 0.18 0.85 -0.75 4.62 4.85 1i2bA1 PHE 97 HB2 0.04 0.17 0.12 -0.04 3.15 3.44 1i2bA1 PHE 97 HB3 0.02 -0.16 0.18 -0.04 3.06 3.06 1i2bA1 PHE 97 HD2 0.01 0.07 -0.09 -0.04 7.28 7.23 1i2bA1 PHE 97 HE2 -0.03 0.03 -0.15 -0.04 7.38 7.19 1i2bA1 PHE 97 HZ -0.05 0.05 -0.19 -0.04 7.32 7.08 1i2bA1 GLY 98 H 0.40 0.10 -0.13 -0.55 8.43 8.25 1i2bA1 GLY 98 HA2 0.16 -0.03 0.38 -0.51 4.01 4.00 1i2bA1 GLY 98 HA3 0.28 -0.03 0.29 -0.51 4.01 4.04 1i2bA1 GLU 99 H 0.07 0.57 0.15 -0.55 8.60 8.84 1i2bA1 GLU 99 HA 0.08 0.14 0.78 -0.75 4.29 4.54 1i2bA1 GLU 99 HB2 0.02 0.05 -0.17 -0.04 2.09 1.94 1i2bA1 GLU 99 HB3 0.06 0.03 -0.01 -0.04 1.99 2.03 1i2bA1 GLU 99 HG2 0.01 0.10 -0.16 -0.04 2.34 2.24 1i2bA1 GLU 99 HG3 -0.39 -0.14 -0.64 -0.04 2.34 1.12 1i2bA1 GLN 100 H 0.10 0.21 0.10 -0.55 8.47 8.33 1i2bA1 GLN 100 HA 0.21 -0.02 0.54 -0.75 4.36 4.34 1i2bA1 GLN 100 HB2 0.22 0.01 0.12 -0.04 2.15 2.46 1i2bA1 GLN 100 HB3 0.16 0.06 0.20 -0.04 2.02 2.40 1i2bA1 GLN 100 HG2 0.13 -0.02 0.01 -0.04 2.40 2.48 1i2bA1 GLN 100 HG3 0.32 0.07 -0.03 -0.04 2.39 2.71 1i2bA1 GLN 100 HE21 0.06 0.34 -0.04 -0.04 6.97 7.29 1i2bA1 GLN 100 HE22 0.23 0.03 -0.08 -0.04 7.69 7.84 1i2bA1 ARG 101 H 0.08 0.10 0.21 -0.55 8.46 8.29 1i2bA1 ARG 101 HA -0.53 0.28 0.83 -0.75 4.34 4.16 1i2bA1 ARG 101 HB2 -0.21 0.02 0.13 -0.04 1.90 1.80 1i2bA1 ARG 101 HB3 -0.01 0.09 -0.01 -0.04 1.80 1.83 1i2bA1 ARG 101 HG2 0.06 -0.02 0.09 -0.04 1.67 1.76 1i2bA1 ARG 101 HG3 0.09 -0.07 0.05 -0.04 1.67 1.70 1i2bA1 ARG 101 HD2 -0.10 0.01 -0.21 -0.04 3.22 2.88 1i2bA1 ARG 101 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1i2bA1 SER 102 H -0.17 0.03 -0.06 -0.55 8.46 7.71 1i2bA1 SER 102 HA -0.33 0.21 0.74 -0.75 4.49 4.36 1i2bA1 SER 102 HB2 -0.92 0.06 0.05 -0.04 3.95 3.09 1i2bA1 SER 102 HB3 -0.60 -0.07 0.09 -0.04 3.93 3.31 1i2bA1 ALA 103 H -0.09 0.26 0.21 -0.55 8.40 8.23 1i2bA1 ALA 103 HA 0.16 -0.09 0.46 -0.75 4.34 4.11 1i2bA1 ALA 103 HB3 0.44 0.04 0.10 -0.04 1.41 1.96 1i2bA1 PRO 104 HA -0.01 0.12 0.37 -0.51 4.44 4.42 1i2bA1 PRO 104 HB2 -0.04 -0.03 0.14 -0.04 2.28 2.31 1i2bA1 PRO 104 HB3 0.14 0.07 0.10 -0.04 2.02 2.29 1i2bA1 PRO 104 HG2 0.11 0.32 0.19 -0.04 2.03 2.61 1i2bA1 PRO 104 HG3 0.40 0.01 0.10 -0.04 2.03 2.50 1i2bA1 PRO 104 HD2 -0.05 0.18 0.20 -0.04 3.68 3.98 1i2bA1 PRO 104 HD3 0.21 0.01 0.22 -0.04 3.65 4.05 1i2bA1 TYR 105 H -0.15 0.11 -0.36 -0.55 8.29 7.34 1i2bA1 TYR 105 HA -0.21 0.10 0.33 -0.75 4.56 4.03 1i2bA1 TYR 105 HB2 -0.63 -0.02 0.01 -0.04 3.06 2.39 1i2bA1 TYR 105 HB3 -0.29 0.05 0.00 -0.04 2.98 2.70 1i2bA1 TYR 105 HD2 -0.16 0.03 -0.16 -0.04 7.15 6.82 1i2bA1 TYR 105 HE2 -0.28 0.04 -0.03 -0.04 6.85 6.54 1i2bA1 SER 106 H -0.00 0.36 -0.36 -0.55 8.46 7.91 1i2bA1 SER 106 HA 0.06 0.11 0.25 -0.75 4.49 4.16 1i2bA1 SER 106 HB2 0.17 -0.05 0.06 -0.04 3.95 4.08 1i2bA1 SER 106 HB3 0.15 0.09 0.09 -0.04 3.93 4.22 1i2bA1 MET 107 H -0.25 0.41 -0.64 -0.55 8.47 7.45 1i2bA1 MET 107 HA -0.13 0.14 0.84 -0.75 4.52 4.61 1i2bA1 MET 107 HB2 -0.70 0.09 -0.03 -0.04 2.15 1.46 1i2bA1 MET 107 HB3 -0.62 0.07 0.06 -0.04 2.03 1.50 1i2bA1 MET 107 HG2 -0.94 0.16 -0.04 -0.04 2.63 1.76 1i2bA1 MET 107 HG3 -3.14 -0.01 -0.02 -0.04 2.56 -0.65 1i2bA1 MET 107 HE3 -0.72 0.02 0.09 -0.04 2.10 1.45 1i2bA1 ILE 108 H -0.24 0.31 -0.18 -0.55 8.25 7.58 1i2bA1 ILE 108 HA -0.13 0.07 0.40 -0.75 4.18 3.77 1i2bA1 ILE 108 HB -0.37 -0.04 0.17 -0.04 1.89 1.61 1i2bA1 ILE 108 HG12 -0.16 0.00 -0.02 -0.04 1.49 1.27 1i2bA1 ILE 108 HG13 -0.28 0.14 0.10 -0.04 1.21 1.14 1i2bA1 ILE 108 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.58 1i2bA1 ILE 108 HD13 -0.45 -0.02 -0.01 -0.04 0.88 0.36 1i2bA1 ASP 109 H -0.16 0.13 -0.01 -0.55 8.40 7.81 1i2bA1 ASP 109 HA -0.07 0.25 0.48 -0.75 4.63 4.54 1i2bA1 ASP 109 HB2 -0.07 0.01 -0.05 -0.04 2.71 2.56 1i2bA1 ASP 109 HB3 -0.08 0.23 -0.03 -0.04 2.70 2.78 1i2bA1 ARG 110 H -0.06 0.49 0.30 -0.55 8.46 8.63 1i2bA1 ARG 110 HA -0.14 0.09 0.44 -0.75 4.34 3.98 1i2bA1 ARG 110 HB2 -0.06 0.09 0.14 -0.04 1.90 2.03 1i2bA1 ARG 110 HB3 -0.06 0.04 0.22 -0.04 1.80 1.96 1i2bA1 ARG 110 HG2 -0.09 -0.09 -0.15 -0.04 1.67 1.31 1i2bA1 ARG 110 HG3 -0.10 0.03 0.03 -0.04 1.67 1.60 1i2bA1 ARG 110 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 1i2bA1 ARG 110 HD3 -0.04 0.02 0.03 -0.04 3.22 3.18 1i2bA1 SER 111 H -0.06 0.22 -0.08 -0.55 8.46 7.99 1i2bA1 SER 111 HA -0.02 0.08 0.38 -0.75 4.49 4.17 1i2bA1 SER 111 HB2 -0.01 0.00 0.06 -0.04 3.95 3.95 1i2bA1 SER 111 HB3 -0.04 0.08 0.11 -0.04 3.93 4.05 1i2bA1 ARG 112 H -0.11 0.14 -0.35 -0.55 8.46 7.59 1i2bA1 ARG 112 HA 0.06 0.04 0.56 -0.75 4.34 4.25 1i2bA1 ARG 112 HB2 -0.27 -0.06 0.11 -0.04 1.90 1.63 1i2bA1 ARG 112 HB3 -0.45 0.14 0.07 -0.04 1.80 1.51 1i2bA1 ARG 112 HG2 -0.29 -0.02 -0.03 -0.04 1.67 1.29 1i2bA1 ARG 112 HG3 -0.22 -0.06 -0.04 -0.04 1.67 1.30 1i2bA1 ARG 112 HD2 -0.46 0.01 0.02 -0.04 3.22 2.74 1i2bA1 ARG 112 HD3 -1.46 0.03 0.05 -0.04 3.22 1.80 1i2bA1 ALA 113 H -0.11 0.43 -0.13 -0.55 8.40 8.05 1i2bA1 ALA 113 HA -0.04 0.04 0.61 -0.75 4.34 4.21 1i2bA1 ALA 113 HB3 -0.53 0.04 0.17 -0.04 1.41 1.05 1i2bA1 VAL 114 H -0.09 0.67 -0.00 -0.55 8.24 8.27 1i2bA1 VAL 114 HA -0.05 0.03 0.47 -0.75 4.13 3.83 1i2bA1 VAL 114 HB -0.01 0.09 0.16 -0.04 2.12 2.31 1i2bA1 VAL 114 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1i2bA1 VAL 114 HG23 -0.09 0.02 0.04 -0.04 0.95 0.87 1i2bA1 TYR 115 H 0.17 0.59 -0.11 -0.55 8.29 8.38 1i2bA1 TYR 115 HA 0.11 0.00 0.43 -0.75 4.56 4.35 1i2bA1 TYR 115 HB2 0.09 0.06 0.13 -0.04 3.06 3.30 1i2bA1 TYR 115 HB3 0.11 0.07 0.18 -0.04 2.98 3.30 1i2bA1 TYR 115 HD2 0.20 0.06 -0.06 -0.04 7.15 7.31 1i2bA1 TYR 115 HE2 0.25 -0.04 -0.04 -0.04 6.85 6.98 1i2bA1 THR 116 H 0.19 0.55 -0.30 -0.55 8.28 8.17 1i2bA1 THR 116 HA 0.00 -0.09 0.40 -0.75 4.39 3.94 1i2bA1 THR 116 HB 0.12 0.18 0.18 -0.04 4.32 4.76 1i2bA1 THR 116 HG23 0.17 -0.03 -0.13 -0.04 1.22 1.19 1i2bA1 GLN 117 H 0.03 0.56 -0.08 -0.55 8.47 8.44 1i2bA1 GLN 117 HA 0.05 0.00 0.51 -0.75 4.36 4.16 1i2bA1 GLN 117 HB2 0.04 0.07 0.15 -0.04 2.15 2.37 1i2bA1 GLN 117 HB3 0.11 -0.04 0.07 -0.04 2.02 2.12 1i2bA1 GLN 117 HG2 0.09 -0.03 0.06 -0.04 2.40 2.48 1i2bA1 GLN 117 HG3 0.01 0.15 0.09 -0.04 2.39 2.60 1i2bA1 GLN 117 HE21 0.29 -0.04 -0.03 -0.04 6.97 7.16 1i2bA1 GLN 117 HE22 0.22 0.20 0.17 -0.04 7.69 8.23 1i2bA1 HIS 118 H 0.08 0.71 -0.04 -0.55 8.41 8.61 1i2bA1 HIS 118 HA -0.00 0.02 0.47 -0.75 4.63 4.37 1i2bA1 HIS 118 HB2 -0.00 0.03 0.12 -0.04 3.26 3.37 1i2bA1 HIS 118 HB3 -0.04 0.04 0.20 -0.04 3.20 3.36 1i2bA1 HIS 118 HD2 -0.00 -0.04 -0.13 -0.04 6.97 6.76 1i2bA1 HIS 118 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 1i2bA1 ASN 119 H -0.15 0.73 0.04 -0.55 8.53 8.60 1i2bA1 ASN 119 HA -0.14 -0.05 0.38 -0.75 4.76 4.21 1i2bA1 ASN 119 HB2 -0.78 0.03 0.16 -0.04 2.88 2.24 1i2bA1 ASN 119 HB3 -0.42 0.08 0.19 -0.04 2.79 2.59 1i2bA1 ASN 119 HD21 0.07 -0.02 -0.07 -0.04 7.03 6.97 1i2bA1 ASN 119 HD22 -0.03 -0.06 -0.06 -0.04 7.74 7.56 1i2bA1 ASN 120 H -0.07 0.58 -0.12 -0.55 8.53 8.37 1i2bA1 ASN 120 HA 0.04 0.01 0.51 -0.75 4.76 4.56 1i2bA1 ASN 120 HB2 0.02 0.12 0.22 -0.04 2.88 3.19 1i2bA1 ASN 120 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.75 1i2bA1 ASN 120 HD21 0.20 0.37 0.13 -0.04 7.03 7.69 1i2bA1 ASN 120 HD22 0.10 -0.01 0.01 -0.04 7.74 7.80 1i2bA1 VAL 121 H -0.00 0.63 0.06 -0.55 8.24 8.38 1i2bA1 VAL 121 HA 0.05 0.04 0.43 -0.75 4.13 3.89 1i2bA1 VAL 121 HB 0.01 0.11 0.20 -0.04 2.12 2.40 1i2bA1 VAL 121 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.85 1i2bA1 VAL 121 HG23 0.13 -0.01 0.13 -0.04 0.95 1.17 1i2bA1 ILE 122 H -0.15 0.60 0.05 -0.55 8.25 8.20 1i2bA1 ILE 122 HA -0.03 0.05 0.48 -0.75 4.18 3.93 1i2bA1 ILE 122 HB -0.49 0.15 0.13 -0.04 1.89 1.64 1i2bA1 ILE 122 HG12 -0.27 0.04 0.15 -0.04 1.49 1.38 1i2bA1 ILE 122 HG13 -0.23 -0.03 0.05 -0.04 1.21 0.96 1i2bA1 ILE 122 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1i2bA1 ILE 122 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 1i2bA1 GLY 123 H -0.04 0.46 -0.23 -0.55 8.43 8.07 1i2bA1 GLY 123 HA2 0.07 0.01 0.24 -0.51 4.01 3.82 1i2bA1 GLY 123 HA3 0.09 0.10 0.29 -0.51 4.01 3.98 1i2bA1 THR 124 H 0.12 0.54 -0.23 -0.55 8.28 8.16 1i2bA1 THR 124 HA 0.12 -0.03 0.41 -0.75 4.39 4.14 1i2bA1 THR 124 HB 0.11 0.14 0.15 -0.04 4.32 4.68 1i2bA1 THR 124 HG23 0.13 -0.02 -0.07 -0.04 1.22 1.21 1i2bA1 LEU 125 H 0.10 0.48 -0.18 -0.55 8.37 8.21 1i2bA1 LEU 125 HA 0.18 0.03 0.43 -0.75 4.35 4.23 1i2bA1 LEU 125 HB2 0.10 0.09 0.21 -0.04 1.64 2.00 1i2bA1 LEU 125 HB3 0.25 -0.04 0.00 -0.04 1.64 1.81 1i2bA1 LEU 125 HG 0.08 0.17 0.07 -0.04 1.64 1.92 1i2bA1 LEU 125 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.90 1i2bA1 LEU 125 HD23 0.14 -0.01 0.00 -0.04 0.89 0.97 1i2bA1 ASN 126 H 0.14 0.60 -0.17 -0.55 8.53 8.56 1i2bA1 ASN 126 HA 0.25 -0.01 0.38 -0.75 4.76 4.62 1i2bA1 ASN 126 HB2 0.18 0.17 0.17 -0.04 2.88 3.36 1i2bA1 ASN 126 HB3 0.38 -0.08 -0.01 -0.04 2.79 3.04 1i2bA1 ASN 126 HD21 0.16 0.01 -0.04 -0.04 7.03 7.12 1i2bA1 ASN 126 HD22 0.20 0.38 0.06 -0.04 7.74 8.34 1i2bA1 VAL 127 H 0.12 0.44 -0.25 -0.55 8.24 8.00 1i2bA1 VAL 127 HA 0.10 -0.01 0.38 -0.75 4.13 3.84 1i2bA1 VAL 127 HB 0.01 0.17 0.15 -0.04 2.12 2.40 1i2bA1 VAL 127 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1i2bA1 VAL 127 HG23 -0.23 0.04 0.01 -0.04 0.95 0.72 1i2bA1 LEU 128 H 0.15 0.51 -0.16 -0.55 8.37 8.34 1i2bA1 LEU 128 HA 0.12 0.04 0.38 -0.75 4.35 4.13 1i2bA1 LEU 128 HB2 0.15 0.13 0.17 -0.04 1.64 2.05 1i2bA1 LEU 128 HB3 0.12 -0.02 0.00 -0.04 1.64 1.70 1i2bA1 LEU 128 HG 0.08 0.12 0.04 -0.04 1.64 1.85 1i2bA1 LEU 128 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 1i2bA1 LEU 128 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 1i2bA1 PHE 129 H 0.40 0.53 -0.15 -0.55 8.34 8.57 1i2bA1 PHE 129 HA -0.06 0.06 0.47 -0.75 4.62 4.33 1i2bA1 PHE 129 HB2 -0.01 0.07 0.12 -0.04 3.15 3.29 1i2bA1 PHE 129 HB3 -0.19 -0.04 -0.04 -0.04 3.06 2.75 1i2bA1 PHE 129 HD2 -0.06 0.14 -0.01 -0.04 7.28 7.30 1i2bA1 PHE 129 HE2 0.08 -0.02 -0.03 -0.04 7.38 7.38 1i2bA1 PHE 129 HZ 0.25 -0.01 -0.03 -0.04 7.32 7.50 1i2bA1 ALA 130 H 0.26 0.54 -0.21 -0.55 8.40 8.45 1i2bA1 ALA 130 HA 0.03 -0.01 0.41 -0.75 4.34 4.03 1i2bA1 ALA 130 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1i2bA1 ILE 131 H -0.08 0.55 -0.17 -0.55 8.25 8.01 1i2bA1 ILE 131 HA -0.24 0.04 0.28 -0.75 4.18 3.51 1i2bA1 ILE 131 HB 0.05 0.05 0.11 -0.04 1.89 2.06 1i2bA1 ILE 131 HG12 0.29 0.01 -0.10 -0.04 1.49 1.65 1i2bA1 ILE 131 HG13 0.12 0.03 -0.01 -0.04 1.21 1.30 1i2bA1 ILE 131 HG23 0.09 0.05 -0.18 -0.04 0.93 0.85 1i2bA1 ILE 131 HD13 0.13 -0.00 -0.16 -0.04 0.88 0.80 1i2bA1 LYS 132 H -0.13 0.50 -0.18 -0.55 8.42 8.05 1i2bA1 LYS 132 HA -0.18 0.05 0.33 -0.75 4.32 3.77 1i2bA1 LYS 132 HB2 -0.42 0.03 0.11 -0.04 1.87 1.54 1i2bA1 LYS 132 HB3 -0.60 0.02 0.14 -0.04 1.79 1.30 1i2bA1 LYS 132 HG2 -0.60 0.01 -0.18 -0.04 1.46 0.64 1i2bA1 LYS 132 HG3 -0.71 0.03 0.04 -0.04 1.46 0.79 1i2bA1 LYS 132 HD2 -3.84 -0.04 -0.02 -0.04 1.69 -2.25 1i2bA1 LYS 132 HD3 -1.24 -0.03 -0.04 -0.04 1.68 0.33 1i2bA1 LYS 132 HE2 -1.82 0.05 0.00 -0.04 2.99 1.18 1i2bA1 LYS 132 HE3 -1.62 -0.05 -0.02 -0.04 2.99 1.25 1i2bA1 GLU 133 H -0.40 0.51 -0.22 -0.55 8.60 7.94 1i2bA1 GLU 133 HA -0.37 0.09 0.59 -0.75 4.29 3.84 1i2bA1 GLU 133 HB2 -0.44 -0.04 0.08 -0.04 2.09 1.65 1i2bA1 GLU 133 HB3 -1.11 0.03 0.11 -0.04 1.99 0.98 1i2bA1 PHE 134 H -0.47 0.66 -0.03 -0.55 8.34 7.95 1i2bA1 PHE 134 HA -0.02 0.19 1.01 -0.75 4.62 5.05 1i2bA1 PHE 134 HB2 -0.51 0.06 -0.03 -0.04 3.15 2.63 1i2bA1 PHE 134 HB3 0.13 -0.03 0.04 -0.04 3.06 3.16 1i2bA1 PHE 134 HD2 -0.26 0.05 -0.02 -0.04 7.28 7.00 1i2bA1 PHE 134 HE2 -0.10 -0.06 -0.04 -0.04 7.38 7.14 1i2bA1 PHE 134 HZ 0.07 -0.07 -0.05 -0.04 7.32 7.23 1i2bA1 GLY 135 H -0.04 0.49 -0.11 -0.55 8.43 8.22 1i2bA1 GLY 135 HA2 0.15 0.03 0.49 -0.51 4.01 4.18 1i2bA1 GLY 135 HA3 0.38 0.05 0.38 -0.51 4.01 4.31 1i2bA1 GLU 136 H 0.01 0.14 0.04 -0.55 8.60 8.25 1i2bA1 GLU 136 HA 0.00 0.10 0.22 -0.75 4.29 3.86 1i2bA1 GLU 136 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 1i2bA1 GLU 136 HB3 -0.07 0.17 0.17 -0.04 1.99 2.22 1i2bA1 GLU 136 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 1i2bA1 GLU 136 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 1i2bA1 GLU 137 H 0.07 0.02 -0.38 -0.55 8.60 7.76 1i2bA1 GLU 137 HA 0.05 0.15 0.63 -0.75 4.29 4.37 1i2bA1 GLU 137 HB2 0.05 -0.00 0.01 -0.04 2.09 2.11 1i2bA1 GLU 137 HB3 0.04 0.00 0.12 -0.04 1.99 2.11 1i2bA1 GLU 137 HG2 0.03 0.04 -0.02 -0.04 2.34 2.34 1i2bA1 GLU 137 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 1i2bA1 CYS 138 H 0.13 0.52 -0.23 -0.55 8.50 8.39 1i2bA1 CYS 138 HA 0.13 0.19 0.45 -0.75 4.58 4.60 1i2bA1 CYS 138 HB2 0.27 0.06 0.08 -0.04 2.97 3.34 1i2bA1 CYS 138 HB3 0.26 -0.02 0.05 -0.04 2.97 3.22 1i2bA1 HIS 139 H 0.19 0.52 0.40 -0.55 8.41 8.98 1i2bA1 HIS 139 HA 0.05 0.22 0.67 -0.75 4.63 4.82 1i2bA1 HIS 139 HB2 0.04 0.12 0.16 -0.04 3.26 3.54 1i2bA1 HIS 139 HB3 0.04 -0.06 0.26 -0.04 3.20 3.40 1i2bA1 HIS 139 HD2 0.02 0.17 -0.30 -0.04 6.97 6.81 1i2bA1 HIS 139 HE1 0.00 0.31 -0.12 -0.04 7.75 7.90 1i2bA1 LEU 140 H 0.15 0.65 0.39 -0.55 8.37 9.02 1i2bA1 LEU 140 HA -0.05 0.13 0.91 -0.75 4.35 4.59 1i2bA1 LEU 140 HB2 0.07 0.05 0.02 -0.04 1.64 1.75 1i2bA1 LEU 140 HB3 0.07 0.05 0.21 -0.04 1.64 1.93 1i2bA1 LEU 140 HG 0.02 -0.12 -0.36 -0.04 1.64 1.14 1i2bA1 LEU 140 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1i2bA1 LEU 140 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1i2bA1 VAL 141 H -0.18 0.91 0.39 -0.55 8.24 8.81 1i2bA1 VAL 141 HA -0.26 0.17 0.94 -0.75 4.13 4.23 1i2bA1 VAL 141 HB -0.21 -0.07 0.21 -0.04 2.12 2.01 1i2bA1 VAL 141 HG13 -0.16 -0.02 -0.11 -0.04 0.97 0.63 1i2bA1 VAL 141 HG23 -0.41 0.04 -0.22 -0.04 0.95 0.31 1i2bA1 LYS 142 H -0.10 0.67 0.24 -0.55 8.42 8.67 1i2bA1 LYS 142 HA -0.07 0.05 0.89 -0.75 4.32 4.44 1i2bA1 LYS 142 HB2 0.04 0.03 -0.08 -0.04 1.87 1.82 1i2bA1 LYS 142 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1i2bA1 LYS 142 HG2 0.05 -0.01 -0.17 -0.04 1.46 1.29 1i2bA1 LYS 142 HG3 -0.02 -0.03 -0.55 -0.04 1.46 0.82 1i2bA1 LYS 142 HD2 -0.08 0.01 0.11 -0.04 1.69 1.69 1i2bA1 LYS 142 HD3 0.15 -0.03 -0.01 -0.04 1.68 1.76 1i2bA1 LYS 142 HE2 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1i2bA1 LYS 142 HE3 0.08 -0.02 -0.07 -0.04 2.99 2.94 1i2bA1 LEU 143 H -0.17 0.41 0.25 -0.55 8.37 8.32 1i2bA1 LEU 143 HA -0.09 0.09 0.86 -0.75 4.35 4.47 1i2bA1 LEU 143 HB2 -0.16 0.17 0.31 -0.04 1.64 1.92 1i2bA1 LEU 143 HB3 -0.00 0.03 0.13 -0.04 1.64 1.75 1i2bA1 LEU 143 HG 0.06 -0.10 0.01 -0.04 1.64 1.56 1i2bA1 LEU 143 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1i2bA1 LEU 143 HD23 -0.58 0.01 -0.26 -0.04 0.89 0.02 1i2bA1 GLY 144 H -0.04 0.50 0.08 -0.55 8.43 8.43 1i2bA1 GLY 144 HA2 -0.05 0.16 0.68 -0.51 4.01 4.29 1i2bA1 GLY 144 HA3 -0.05 -0.05 0.23 -0.51 4.01 3.62 1i2bA1 ALA 145 H -0.07 0.23 0.10 -0.55 8.40 8.12 1i2bA1 ALA 145 HA 0.06 0.21 0.53 -0.75 4.34 4.38 1i2bA1 ALA 145 HB3 0.06 0.05 -0.02 -0.04 1.41 1.47 1i2bA1 MET 146 H 0.08 0.64 0.02 -0.55 8.47 8.66 1i2bA1 MET 146 HA 0.16 0.12 0.42 -0.75 4.52 4.46 1i2bA1 MET 146 HB2 0.05 -0.01 0.05 -0.04 2.15 2.20 1i2bA1 MET 146 HB3 0.14 0.03 0.00 -0.04 2.03 2.15 1i2bA1 MET 146 HG2 0.17 0.10 -0.57 -0.04 2.63 2.29 1i2bA1 MET 146 HG3 0.04 -0.11 -0.15 -0.04 2.56 2.30 1i2bA1 MET 146 HE3 0.11 -0.00 -0.02 -0.04 2.10 2.15 1i2bA1 GLY 147 H 0.11 0.07 -0.28 -0.55 8.43 7.78 1i2bA1 GLY 147 HA2 -0.06 0.12 0.36 -0.51 4.01 3.92 1i2bA1 GLY 147 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.72 1i2bA1 GLU 148 H -0.13 0.43 -0.59 -0.55 8.60 7.77 1i2bA1 GLU 148 HA -0.12 -0.01 0.33 -0.75 4.29 3.74 1i2bA1 GLU 148 HB2 -0.55 0.10 0.07 -0.04 2.09 1.67 1i2bA1 GLU 148 HB3 -0.31 0.03 -0.03 -0.04 1.99 1.64 1i2bA1 GLU 148 HG2 -0.18 -0.02 -0.07 -0.04 2.34 2.03 1i2bA1 GLU 148 HG3 -0.17 -0.03 0.02 -0.04 2.34 2.12 1i2bA1 TYR 149 H -0.16 0.36 -0.22 -0.55 8.29 7.72 1i2bA1 TYR 149 HA 0.06 0.17 0.55 -0.75 4.56 4.59 1i2bA1 TYR 149 HB2 -0.05 0.12 0.07 -0.04 3.06 3.16 1i2bA1 TYR 149 HB3 -0.10 -0.00 0.07 -0.04 2.98 2.90 1i2bA1 TYR 149 HD2 -0.09 0.14 0.04 -0.04 7.15 7.19 1i2bA1 TYR 149 HE2 -0.09 -0.06 0.01 -0.04 6.85 6.67 1i2bA1 GLY 150 H 0.05 0.07 -0.29 -0.55 8.43 7.71 1i2bA1 GLY 150 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 1i2bA1 GLY 150 HA3 0.04 0.13 0.51 -0.51 4.01 4.19 1i2bA1 THR 151 H 0.01 0.10 0.08 -0.55 8.28 7.92 1i2bA1 THR 151 HA 0.16 0.25 0.95 -0.75 4.39 4.99 1i2bA1 THR 151 HB -0.26 0.09 0.14 -0.04 4.32 4.25 1i2bA1 THR 151 HG23 -0.52 -0.03 -0.14 -0.04 1.22 0.49 1i2bA1 PRO 152 HA 0.09 0.04 0.48 -0.51 4.44 4.55 1i2bA1 PRO 152 HB2 0.13 -0.11 0.04 -0.04 2.28 2.29 1i2bA1 PRO 152 HB3 0.14 0.08 0.07 -0.04 2.02 2.26 1i2bA1 PRO 152 HG2 0.17 0.15 -0.07 -0.04 2.03 2.24 1i2bA1 PRO 152 HG3 0.31 0.08 -0.05 -0.04 2.03 2.33 1i2bA1 PRO 152 HD2 0.13 0.14 -0.10 -0.04 3.68 3.81 1i2bA1 PRO 152 HD3 0.16 0.37 -0.22 -0.04 3.65 3.92 1i2bA1 ASN 153 H 0.06 0.13 0.13 -0.55 8.53 8.31 1i2bA1 ASN 153 HA 0.11 0.13 0.59 -0.75 4.76 4.84 1i2bA1 ASN 153 HB2 0.03 0.00 0.13 -0.04 2.88 3.00 1i2bA1 ASN 153 HB3 -0.02 0.00 0.08 -0.04 2.79 2.82 1i2bA1 ASN 153 HD21 -0.09 -0.01 0.06 -0.04 7.03 6.95 1i2bA1 ASN 153 HD22 -0.06 0.00 0.04 -0.04 7.74 7.68 1i2bA1 ILE 154 H 0.12 0.12 -0.56 -0.55 8.25 7.38 1i2bA1 ILE 154 HA -0.07 0.18 0.85 -0.75 4.18 4.39 1i2bA1 ILE 154 HB 0.05 -0.01 0.08 -0.04 1.89 1.97 1i2bA1 ILE 154 HG12 0.07 -0.14 -0.07 -0.04 1.49 1.30 1i2bA1 ILE 154 HG13 0.19 0.13 -0.31 -0.04 1.21 1.18 1i2bA1 ILE 154 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.71 1i2bA1 ILE 154 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 1i2bA1 ASP 155 H 0.12 0.08 0.09 -0.55 8.40 8.15 1i2bA1 ASP 155 HA 0.15 0.07 0.43 -0.75 4.63 4.53 1i2bA1 ASP 155 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 1i2bA1 ASP 155 HB3 0.04 0.07 -0.01 -0.04 2.70 2.76 1i2bA1 ILE 156 H -0.16 0.36 0.23 -0.55 8.25 8.13 1i2bA1 ILE 156 HA -0.54 0.15 0.72 -0.75 4.18 3.76 1i2bA1 ILE 156 HB -0.44 -0.17 0.16 -0.04 1.89 1.41 1i2bA1 ILE 156 HG12 -0.35 0.08 -0.02 -0.04 1.49 1.17 1i2bA1 ILE 156 HG13 -0.21 0.06 -0.07 -0.04 1.21 0.95 1i2bA1 ILE 156 HG23 -1.12 0.00 -0.07 -0.04 0.93 -0.30 1i2bA1 ILE 156 HD13 -0.31 0.01 -0.02 -0.04 0.88 0.52 1i2bA1 GLU 157 H -0.70 0.18 0.13 -0.55 8.60 7.67 1i2bA1 GLU 157 HA -0.10 0.10 0.80 -0.75 4.29 4.33 1i2bA1 GLU 157 HB2 0.16 0.04 -0.02 -0.04 2.09 2.22 1i2bA1 GLU 157 HB3 0.07 -0.03 0.17 -0.04 1.99 2.15 1i2bA1 GLU 157 HG2 0.19 0.05 -0.09 -0.04 2.34 2.45 1i2bA1 GLU 157 HG3 0.15 0.04 0.09 -0.04 2.34 2.58 1i2bA1 GLU 158 H 0.01 0.17 0.13 -0.55 8.60 8.36 1i2bA1 GLU 158 HA 0.01 0.13 0.68 -0.75 4.29 4.36 1i2bA1 GLU 158 HB2 0.09 0.02 0.30 -0.04 2.09 2.45 1i2bA1 GLU 158 HB3 0.13 0.21 0.21 -0.04 1.99 2.51 1i2bA1 GLU 158 HG2 0.04 0.16 0.03 -0.04 2.34 2.52 1i2bA1 GLU 158 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 1i2bA1 GLY 159 H 0.05 0.40 -0.07 -0.55 8.43 8.26 1i2bA1 GLY 159 HA2 0.04 0.01 0.35 -0.51 4.01 3.89 1i2bA1 GLY 159 HA3 -0.22 0.14 0.46 -0.51 4.01 3.88 1i2bA1 TYR 160 H 0.17 0.19 -0.50 -0.55 8.29 7.59 1i2bA1 TYR 160 HA 0.17 0.26 1.00 -0.75 4.56 5.24 1i2bA1 TYR 160 HB2 0.09 -0.05 -0.06 -0.04 3.06 3.00 1i2bA1 TYR 160 HB3 0.09 0.02 -0.11 -0.04 2.98 2.94 1i2bA1 TYR 160 HD2 0.09 0.03 -0.17 -0.04 7.15 7.06 1i2bA1 TYR 160 HE2 0.08 0.02 0.00 -0.04 6.85 6.91 1i2bA1 ILE 161 H 0.22 0.75 0.19 -0.55 8.25 8.87 1i2bA1 ILE 161 HA 0.15 0.09 0.84 -0.75 4.18 4.50 1i2bA1 ILE 161 HB 0.17 -0.02 -0.18 -0.04 1.89 1.82 1i2bA1 ILE 161 HG12 0.01 0.03 -0.39 -0.04 1.49 1.10 1i2bA1 ILE 161 HG13 0.07 -0.02 0.04 -0.04 1.21 1.26 1i2bA1 ILE 161 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.72 1i2bA1 ILE 161 HD13 -0.09 0.00 -0.06 -0.04 0.88 0.70 1i2bA1 THR 162 H 0.07 0.16 0.14 -0.55 8.28 8.10 1i2bA1 THR 162 HA 0.05 0.23 0.91 -0.75 4.39 4.82 1i2bA1 THR 162 HB 0.04 -0.02 0.15 -0.04 4.32 4.44 1i2bA1 THR 162 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 1i2bA1 ILE 163 H 0.03 0.70 0.42 -0.55 8.25 8.85 1i2bA1 ILE 163 HA 0.02 0.00 0.98 -0.75 4.18 4.42 1i2bA1 ILE 163 HB 0.01 0.00 0.01 -0.04 1.89 1.86 1i2bA1 ILE 163 HG12 -0.03 0.00 -0.21 -0.04 1.49 1.22 1i2bA1 ILE 163 HG13 -0.00 -0.00 -0.49 -0.04 1.21 0.67 1i2bA1 ILE 163 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 1i2bA1 ILE 163 HD13 -0.07 0.00 -0.08 -0.04 0.88 0.68 1i2bA1 THR 164 H 0.03 0.25 0.15 -0.55 8.28 8.16 1i2bA1 THR 164 HA 0.04 0.36 0.96 -0.75 4.39 5.00 1i2bA1 THR 164 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 1i2bA1 THR 164 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.94 1i2bA1 HIS 165 H 0.10 0.80 0.24 -0.55 8.41 9.01 1i2bA1 HIS 165 HA -0.00 0.10 0.92 -0.75 4.63 4.89 1i2bA1 HIS 165 HB2 -0.00 -0.01 -0.17 -0.04 3.26 3.03 1i2bA1 HIS 165 HB3 -0.00 0.05 0.03 -0.04 3.20 3.24 1i2bA1 HIS 165 HD2 -0.00 0.02 -0.09 -0.04 6.97 6.85 1i2bA1 HIS 165 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 1i2bA1 ASN 166 H -0.23 0.17 0.12 -0.55 8.53 8.05 1i2bA1 ASN 166 HA -0.15 0.03 0.34 -0.75 4.76 4.23 1i2bA1 ASN 166 HB2 -0.27 0.12 -0.10 -0.04 2.88 2.59 1i2bA1 ASN 166 HB3 -0.15 0.03 0.20 -0.04 2.79 2.83 1i2bA1 ASN 166 HD21 -0.23 0.01 -0.01 -0.04 7.03 6.75 1i2bA1 ASN 166 HD22 -0.22 0.04 -0.04 -0.04 7.74 7.48 1i2bA1 GLY 167 H -0.04 0.04 -0.28 -0.55 8.43 7.60 1i2bA1 GLY 167 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 1i2bA1 GLY 167 HA3 -0.02 0.12 0.41 -0.51 4.01 4.01 1i2bA1 ARG 168 H -0.00 0.44 -0.35 -0.55 8.46 7.99 1i2bA1 ARG 168 HA 0.01 0.17 0.94 -0.75 4.34 4.70 1i2bA1 ARG 168 HB2 0.02 0.05 0.02 -0.04 1.90 1.95 1i2bA1 ARG 168 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 1i2bA1 ARG 168 HG2 0.00 0.03 -0.07 -0.04 1.67 1.58 1i2bA1 ARG 168 HG3 -0.01 0.10 -0.23 -0.04 1.67 1.48 1i2bA1 ARG 168 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1i2bA1 ARG 168 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1i2bA1 THR 169 H 0.02 0.21 0.20 -0.55 8.28 8.16 1i2bA1 THR 169 HA 0.03 0.34 1.23 -0.75 4.39 5.24 1i2bA1 THR 169 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 1i2bA1 THR 169 HG23 0.02 0.00 -0.15 -0.04 1.22 1.05 1i2bA1 ASP 170 H 0.03 0.54 0.37 -0.55 8.40 8.79 1i2bA1 ASP 170 HA 0.02 0.08 0.51 -0.75 4.63 4.49 1i2bA1 ASP 170 HB2 0.03 0.09 -0.28 -0.04 2.71 2.51 1i2bA1 ASP 170 HB3 0.03 -0.03 -0.10 -0.04 2.70 2.55 1i2bA1 THR 171 H 0.03 0.25 0.15 -0.55 8.28 8.15 1i2bA1 THR 171 HA 0.06 0.16 0.93 -0.75 4.39 4.78 1i2bA1 THR 171 HB 0.00 0.03 0.14 -0.04 4.32 4.46 1i2bA1 THR 171 HG23 0.06 -0.01 -0.24 -0.04 1.22 0.99 1i2bA1 LEU 172 H 0.10 0.60 0.27 -0.55 8.37 8.79 1i2bA1 LEU 172 HA 0.14 0.23 0.97 -0.75 4.35 4.93 1i2bA1 LEU 172 HB2 0.05 0.01 0.00 -0.04 1.64 1.65 1i2bA1 LEU 172 HB3 0.07 0.08 0.11 -0.04 1.64 1.85 1i2bA1 LEU 172 HG 0.04 -0.10 -0.34 -0.04 1.64 1.20 1i2bA1 LEU 172 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1i2bA1 LEU 172 HD23 0.05 0.04 -0.10 -0.04 0.89 0.83 1i2bA1 PRO 173 HA 0.08 0.17 0.58 -0.51 4.44 4.76 1i2bA1 PRO 173 HB2 0.15 -0.01 0.00 -0.04 2.28 2.38 1i2bA1 PRO 173 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 1i2bA1 PRO 173 HG2 0.15 0.03 0.07 -0.04 2.03 2.24 1i2bA1 PRO 173 HG3 0.25 0.07 0.07 -0.04 2.03 2.37 1i2bA1 PRO 173 HD2 0.11 0.08 0.19 -0.04 3.68 4.02 1i2bA1 PRO 173 HD3 0.16 0.15 0.23 -0.04 3.65 4.15 1i2bA1 TYR 174 H 0.15 0.54 0.18 -0.55 8.29 8.62 1i2bA1 TYR 174 HA 0.07 0.06 0.34 -0.75 4.56 4.27 1i2bA1 TYR 174 HB2 0.07 -0.10 -0.33 -0.04 3.06 2.66 1i2bA1 TYR 174 HB3 0.25 -0.03 -0.05 -0.04 2.98 3.10 1i2bA1 TYR 174 HD2 0.11 0.16 -0.24 -0.04 7.15 7.14 1i2bA1 TYR 174 HE2 0.01 0.09 0.04 -0.04 6.85 6.96 1i2bA1 PRO 175 HA 0.07 0.00 0.40 -0.51 4.44 4.40 1i2bA1 PRO 175 HB2 -0.04 -0.01 0.03 -0.04 2.28 2.22 1i2bA1 PRO 175 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1i2bA1 PRO 175 HG2 -0.20 -0.02 0.05 -0.04 2.03 1.82 1i2bA1 PRO 175 HG3 -0.10 0.07 0.06 -0.04 2.03 2.03 1i2bA1 PRO 175 HD2 -1.00 0.03 0.15 -0.04 3.68 2.81 1i2bA1 PRO 175 HD3 -0.30 0.18 0.19 -0.04 3.65 3.67 1i2bA1 LYS 176 H 0.12 0.09 0.18 -0.55 8.42 8.25 1i2bA1 LYS 176 HA 0.13 0.25 0.91 -0.75 4.32 4.85 1i2bA1 LYS 176 HB2 0.10 -0.07 0.12 -0.04 1.87 1.98 1i2bA1 LYS 176 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.80 1i2bA1 LYS 176 HG2 0.06 0.10 -0.03 -0.04 1.46 1.55 1i2bA1 LYS 176 HG3 -0.15 -0.09 -0.00 -0.04 1.46 1.18 1i2bA1 LYS 176 HD2 -0.18 -0.09 -0.28 -0.04 1.69 1.10 1i2bA1 LYS 176 HD3 0.13 0.18 -0.47 -0.04 1.68 1.48 1i2bA1 LYS 176 HE2 -0.23 -0.10 -0.06 -0.04 2.99 2.57 1i2bA1 LYS 176 HE3 -0.29 -0.11 -0.10 -0.04 2.99 2.45 1i2bA1 GLN 177 H 0.06 0.53 0.02 -0.55 8.47 8.53 1i2bA1 GLN 177 HA 0.03 0.11 0.71 -0.75 4.36 4.46 1i2bA1 GLN 177 HB2 0.06 0.05 -0.04 -0.04 2.15 2.19 1i2bA1 GLN 177 HB3 0.03 -0.05 0.04 -0.04 2.02 1.99 1i2bA1 GLN 177 HG2 0.05 0.06 -0.12 -0.04 2.40 2.34 1i2bA1 GLN 177 HG3 0.08 0.02 -0.64 -0.04 2.39 1.81 1i2bA1 GLN 177 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 1i2bA1 GLN 177 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 1i2bA1 ALA 178 H -0.00 0.11 -0.01 -0.55 8.40 7.94 1i2bA1 ALA 178 HA -0.07 0.23 0.51 -0.75 4.34 4.26 1i2bA1 ALA 178 HB3 -0.03 -0.04 -0.14 -0.04 1.41 1.16 1i2bA1 SER 179 H -0.11 0.07 0.14 -0.55 8.46 8.01 1i2bA1 SER 179 HA 0.02 0.31 0.97 -0.75 4.49 5.04 1i2bA1 SER 179 HB2 0.08 0.14 0.29 -0.04 3.95 4.41 1i2bA1 SER 179 HB3 -0.03 0.06 0.04 -0.04 3.93 3.97 1i2bA1 SER 180 H 0.02 0.24 -0.07 -0.55 8.46 8.10 1i2bA1 SER 180 HA -0.25 0.24 0.43 -0.75 4.49 4.16 1i2bA1 SER 180 HB2 -0.04 0.11 0.16 -0.04 3.95 4.14 1i2bA1 SER 180 HB3 0.49 0.23 -0.12 -0.04 3.93 4.49 1i2bA1 PHE 181 H -0.29 0.32 0.09 -0.55 8.34 7.91 1i2bA1 PHE 181 HA -0.04 0.11 0.46 -0.75 4.62 4.40 1i2bA1 PHE 181 HB2 -0.08 0.11 0.14 -0.04 3.15 3.28 1i2bA1 PHE 181 HB3 -0.02 0.04 0.12 -0.04 3.06 3.16 1i2bA1 PHE 181 HD2 -0.09 0.10 0.06 -0.04 7.28 7.31 1i2bA1 PHE 181 HE2 -0.06 0.05 -0.01 -0.04 7.38 7.32 1i2bA1 PHE 181 HZ -0.04 0.05 -0.02 -0.04 7.32 7.27 1i2bA1 TYR 182 H 0.14 0.08 -0.22 -0.55 8.29 7.74 1i2bA1 TYR 182 HA 0.00 0.16 0.43 -0.75 4.56 4.40 1i2bA1 TYR 182 HB2 -0.03 0.13 -0.14 -0.04 3.06 2.99 1i2bA1 TYR 182 HB3 -0.07 -0.11 -0.05 -0.04 2.98 2.72 1i2bA1 TYR 182 HD2 -0.36 0.03 -0.08 -0.04 7.15 6.70 1i2bA1 TYR 182 HE2 -0.41 -0.01 -0.08 -0.04 6.85 6.31 1i2bA1 HIS 183 H -0.06 0.05 -0.19 -0.55 8.41 7.67 1i2bA1 HIS 183 HA -0.78 0.08 0.29 -0.75 4.63 3.47 1i2bA1 HIS 183 HB2 -0.09 -0.07 0.07 -0.04 3.26 3.13 1i2bA1 HIS 183 HB3 -0.15 0.08 -0.10 -0.04 3.20 2.98 1i2bA1 HIS 183 HD2 -0.04 -0.11 -0.06 -0.04 6.97 6.71 1i2bA1 HIS 183 HE1 0.23 0.04 0.00 -0.04 7.75 7.98 1i2bA1 LEU 184 H -0.10 0.49 -0.39 -0.55 8.37 7.82 1i2bA1 LEU 184 HA -0.21 0.03 0.42 -0.75 4.35 3.83 1i2bA1 LEU 184 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 1i2bA1 LEU 184 HB3 -0.14 0.01 -0.02 -0.04 1.64 1.44 1i2bA1 LEU 184 HG -0.06 -0.07 -0.08 -0.04 1.64 1.38 1i2bA1 LEU 184 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.73 1i2bA1 LEU 184 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 1i2bA1 SER 185 H -0.22 0.43 -0.25 -0.55 8.46 7.88 1i2bA1 SER 185 HA -0.26 0.01 0.39 -0.75 4.49 3.88 1i2bA1 SER 185 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 1i2bA1 SER 185 HB3 -0.01 0.07 0.13 -0.04 3.93 4.07 1i2bA1 LYS 186 H -0.36 0.34 -0.40 -0.55 8.42 7.44 1i2bA1 LYS 186 HA -0.12 0.06 0.46 -0.75 4.32 3.97 1i2bA1 LYS 186 HB2 -0.30 0.13 0.06 -0.04 1.87 1.72 1i2bA1 LYS 186 HB3 -0.16 -0.10 -0.07 -0.04 1.79 1.42 1i2bA1 LYS 186 HG2 -0.44 0.06 -0.06 -0.04 1.46 0.97 1i2bA1 LYS 186 HG3 -0.23 -0.02 -0.15 -0.04 1.46 1.03 1i2bA1 LYS 186 HD2 -0.06 0.01 0.10 -0.04 1.69 1.69 1i2bA1 LYS 186 HD3 -0.07 -0.06 -0.04 -0.04 1.68 1.47 1i2bA1 LYS 186 HE2 -0.01 0.04 0.02 -0.04 2.99 2.99 1i2bA1 LYS 186 HE3 0.17 -0.08 -0.09 -0.04 2.99 2.95 1i2bA1 VAL 187 H -0.25 0.39 -0.14 -0.55 8.24 7.70 1i2bA1 VAL 187 HA -0.18 0.01 0.43 -0.75 4.13 3.64 1i2bA1 VAL 187 HB -0.17 0.18 0.22 -0.04 2.12 2.30 1i2bA1 VAL 187 HG13 0.09 0.00 -0.09 -0.04 0.97 0.93 1i2bA1 VAL 187 HG23 -0.11 0.02 0.07 -0.04 0.95 0.89 1i2bA1 HIS 188 H -0.31 0.52 -0.15 -0.55 8.41 7.92 1i2bA1 HIS 188 HA 0.10 0.03 0.36 -0.75 4.63 4.37 1i2bA1 HIS 188 HB2 0.01 0.11 0.13 -0.04 3.26 3.47 1i2bA1 HIS 188 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 1i2bA1 HIS 188 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.88 1i2bA1 HIS 188 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.70 1i2bA1 ASP 189 H 0.02 0.53 -0.16 -0.55 8.40 8.24 1i2bA1 ASP 189 HA 0.05 0.00 0.37 -0.75 4.63 4.30 1i2bA1 ASP 189 HB2 -0.02 0.11 0.21 -0.04 2.71 2.97 1i2bA1 ASP 189 HB3 0.03 -0.05 -0.07 -0.04 2.70 2.57 1i2bA1 SER 190 H -0.04 0.65 -0.12 -0.55 8.46 8.40 1i2bA1 SER 190 HA 0.08 -0.03 0.37 -0.75 4.49 4.15 1i2bA1 SER 190 HB2 -0.18 0.13 0.15 -0.04 3.95 4.01 1i2bA1 SER 190 HB3 0.05 -0.02 0.01 -0.04 3.93 3.92 1i2bA1 HIS 191 H -0.05 0.54 -0.16 -0.55 8.41 8.20 1i2bA1 HIS 191 HA -0.08 0.03 0.46 -0.75 4.63 4.27 1i2bA1 HIS 191 HB2 0.00 0.11 0.18 -0.04 3.26 3.51 1i2bA1 HIS 191 HB3 -0.05 -0.04 0.00 -0.04 3.20 3.07 1i2bA1 HIS 191 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 1i2bA1 HIS 191 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 1i2bA1 ASN 192 H 0.05 0.61 -0.10 -0.55 8.53 8.54 1i2bA1 ASN 192 HA -0.00 0.00 0.39 -0.75 4.76 4.40 1i2bA1 ASN 192 HB2 0.02 0.12 0.18 -0.04 2.88 3.17 1i2bA1 ASN 192 HB3 0.01 -0.06 -0.03 -0.04 2.79 2.67 1i2bA1 ASN 192 HD21 0.03 -0.07 -0.05 -0.04 7.03 6.90 1i2bA1 ASN 192 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 1i2bA1 ILE 193 H -0.09 0.66 -0.07 -0.55 8.25 8.20 1i2bA1 ILE 193 HA -0.14 0.01 0.37 -0.75 4.18 3.66 1i2bA1 ILE 193 HB -0.14 0.06 0.07 -0.04 1.89 1.84 1i2bA1 ILE 193 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 1i2bA1 ILE 193 HG13 0.01 0.19 0.04 -0.04 1.21 1.41 1i2bA1 ILE 193 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.75 1i2bA1 ILE 193 HD13 0.11 -0.04 -0.15 -0.04 0.88 0.76 1i2bA1 ALA 194 H -0.62 0.59 -0.14 -0.55 8.40 7.68 1i2bA1 ALA 194 HA -0.91 0.00 0.34 -0.75 4.34 3.02 1i2bA1 ALA 194 HB3 -0.48 0.03 0.11 -0.04 1.41 1.03 1i2bA1 PHE 195 H -0.08 0.45 -0.30 -0.55 8.34 7.86 1i2bA1 PHE 195 HA -0.19 0.02 0.47 -0.75 4.62 4.16 1i2bA1 PHE 195 HB2 -0.17 -0.01 0.12 -0.04 3.15 3.05 1i2bA1 PHE 195 HB3 -0.25 0.21 0.20 -0.04 3.06 3.18 1i2bA1 PHE 195 HD2 -0.27 0.02 0.02 -0.04 7.28 7.02 1i2bA1 PHE 195 HE2 -0.22 -0.00 -0.03 -0.04 7.38 7.09 1i2bA1 PHE 195 HZ -0.13 0.00 -0.03 -0.04 7.32 7.12 1i2bA1 THR 196 H -0.37 0.47 -0.07 -0.55 8.28 7.76 1i2bA1 THR 196 HA -1.39 -0.01 0.41 -0.75 4.39 2.63 1i2bA1 THR 196 HB -0.67 -0.03 0.05 -0.04 4.32 3.63 1i2bA1 THR 196 HG23 -0.91 0.04 0.03 -0.04 1.22 0.34 1i2bA1 CYS 197 H -0.27 0.46 -0.35 -0.55 8.50 7.80 1i2bA1 CYS 197 HA -0.05 0.02 0.44 -0.75 4.58 4.25 1i2bA1 CYS 197 HB2 -0.07 0.11 0.05 -0.04 2.97 3.02 1i2bA1 CYS 197 HB3 0.03 0.10 -0.37 -0.04 2.97 2.68 1i2bA1 LYS 198 H -0.21 0.36 -0.11 -0.55 8.42 7.91 1i2bA1 LYS 198 HA -0.07 0.12 0.55 -0.75 4.32 4.17 1i2bA1 LYS 198 HB2 -0.14 0.07 0.22 -0.04 1.87 1.98 1i2bA1 LYS 198 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 1i2bA1 ALA 199 H -0.58 0.58 0.07 -0.55 8.40 7.93 1i2bA1 ALA 199 HA -0.17 0.09 0.58 -0.75 4.34 4.10 1i2bA1 ALA 199 HB3 -0.89 -0.03 0.06 -0.04 1.41 0.51 1i2bA1 TRP 200 H -0.23 0.49 -0.03 -0.55 7.97 7.67 1i2bA1 TRP 200 HA -0.14 0.23 1.04 -0.75 4.62 5.00 1i2bA1 TRP 200 HB2 -0.19 0.06 0.09 -0.04 3.23 3.14 1i2bA1 TRP 200 HB3 -0.15 -0.00 0.12 -0.04 3.23 3.15 1i2bA1 TRP 200 HD1 -0.18 0.21 -0.41 -0.04 7.22 6.79 1i2bA1 TRP 200 HE1 -0.14 -0.03 -0.07 -0.04 10.20 9.93 1i2bA1 TRP 200 HE3 -0.26 0.05 -0.02 -0.04 7.59 7.32 1i2bA1 TRP 200 HZ2 -0.32 -0.03 -0.04 -0.04 7.44 7.01 1i2bA1 TRP 200 HZ3 -0.55 -0.03 -0.29 -0.04 7.13 6.22 1i2bA1 TRP 200 HH2 -2.13 -0.05 -0.07 -0.04 7.19 4.90 1i2bA1 GLY 201 H 0.00 0.32 -0.08 -0.55 8.43 8.13 1i2bA1 GLY 201 HA2 0.02 0.10 0.38 -0.51 4.01 3.99 1i2bA1 GLY 201 HA3 0.04 0.07 0.58 -0.51 4.01 4.18 1i2bA1 ILE 202 H 0.06 0.14 -0.05 -0.55 8.25 7.85 1i2bA1 ILE 202 HA 0.09 0.21 0.38 -0.75 4.18 4.10 1i2bA1 ILE 202 HB 0.01 -0.10 -0.30 -0.04 1.89 1.46 1i2bA1 ILE 202 HG12 0.25 0.02 -0.09 -0.04 1.49 1.63 1i2bA1 ILE 202 HG13 0.17 -0.11 -0.10 -0.04 1.21 1.12 1i2bA1 ILE 202 HG23 0.09 -0.01 -0.25 -0.04 0.93 0.73 1i2bA1 ILE 202 HD13 0.15 0.04 -0.05 -0.04 0.88 0.97 1i2bA1 ARG 203 H 0.10 0.33 0.18 -0.55 8.46 8.52 1i2bA1 ARG 203 HA 0.08 0.25 0.93 -0.75 4.34 4.84 1i2bA1 ARG 203 HB2 -0.01 0.03 -0.27 -0.04 1.90 1.61 1i2bA1 ARG 203 HB3 0.03 -0.05 -0.27 -0.04 1.80 1.47 1i2bA1 ARG 203 HG2 0.11 0.09 -0.00 -0.04 1.67 1.83 1i2bA1 ARG 203 HG3 0.14 -0.20 -0.03 -0.04 1.67 1.54 1i2bA1 ARG 203 HD2 0.04 0.14 -0.05 -0.04 3.22 3.32 1i2bA1 ARG 203 HD3 -0.05 0.20 -0.05 -0.04 3.22 3.28 1i2bA1 ALA 204 H 0.15 0.69 0.33 -0.55 8.40 9.03 1i2bA1 ALA 204 HA 0.21 0.23 0.91 -0.75 4.34 4.94 1i2bA1 ALA 204 HB3 0.22 -0.02 -0.10 -0.04 1.41 1.47 1i2bA1 THR 205 H -0.04 0.67 0.38 -0.55 8.28 8.75 1i2bA1 THR 205 HA -0.31 0.18 0.95 -0.75 4.39 4.47 1i2bA1 THR 205 HB -0.14 -0.04 0.13 -0.04 4.32 4.23 1i2bA1 THR 205 HG23 -0.65 -0.03 -0.27 -0.04 1.22 0.23 1i2bA1 ASP 206 H -0.50 0.96 0.28 -0.55 8.40 8.59 1i2bA1 ASP 206 HA -0.12 0.11 0.75 -0.75 4.63 4.62 1i2bA1 ASP 206 HB2 -0.60 0.13 0.08 -0.04 2.71 2.29 1i2bA1 ASP 206 HB3 -0.30 -0.11 0.17 -0.04 2.70 2.42 1i2bA1 LEU 207 H -0.10 0.93 0.32 -0.55 8.37 8.97 1i2bA1 LEU 207 HA 0.01 0.17 0.82 -0.75 4.35 4.58 1i2bA1 LEU 207 HB2 -0.04 -0.02 0.22 -0.04 1.64 1.75 1i2bA1 LEU 207 HB3 0.03 -0.07 -0.04 -0.04 1.64 1.52 1i2bA1 LEU 207 HG -0.10 0.13 -0.16 -0.04 1.64 1.47 1i2bA1 LEU 207 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1i2bA1 LEU 207 HD23 0.09 0.00 -0.22 -0.04 0.89 0.72 1i2bA1 ASN 208 H 0.05 0.72 0.15 -0.55 8.53 8.90 1i2bA1 ASN 208 HA 0.01 -0.09 0.49 -0.75 4.76 4.41 1i2bA1 ASN 208 HB2 0.13 0.10 0.12 -0.04 2.88 3.19 1i2bA1 ASN 208 HB3 0.08 -0.03 -0.24 -0.04 2.79 2.55 1i2bA1 ASN 208 HD21 -0.19 0.06 -0.05 -0.04 7.03 6.81 1i2bA1 ASN 208 HD22 0.08 -0.00 -0.07 -0.04 7.74 7.70 1i2bA1 GLN 209 H 0.06 0.36 -0.04 -0.55 8.47 8.30 1i2bA1 GLN 209 HA 0.13 0.21 0.58 -0.75 4.36 4.53 1i2bA1 GLN 209 HB2 0.07 -0.01 -0.00 -0.04 2.15 2.18 1i2bA1 GLN 209 HB3 0.08 -0.00 0.07 -0.04 2.02 2.13 1i2bA1 GLN 209 HG2 0.07 0.36 -0.08 -0.04 2.40 2.71 1i2bA1 GLN 209 HG3 0.08 0.08 0.03 -0.04 2.39 2.54 1i2bA1 GLN 209 HE21 0.11 -0.08 -0.02 -0.04 6.97 6.94 1i2bA1 GLN 209 HE22 0.10 0.03 -0.01 -0.04 7.69 7.78 1i2bA1 GLY 210 H 0.15 0.52 0.12 -0.55 8.43 8.67 1i2bA1 GLY 210 HA2 -0.02 0.00 0.67 -0.51 4.01 4.15 1i2bA1 GLY 210 HA3 -0.03 0.05 0.21 -0.51 4.01 3.73 1i2bA1 VAL 211 H -0.35 0.51 0.33 -0.55 8.24 8.18 1i2bA1 VAL 211 HA -0.03 0.07 0.54 -0.75 4.13 3.96 1i2bA1 VAL 211 HB -0.83 -0.02 0.16 -0.04 2.12 1.39 1i2bA1 VAL 211 HG13 0.08 0.00 -0.04 -0.04 0.97 0.97 1i2bA1 VAL 211 HG23 -0.28 0.01 0.09 -0.04 0.95 0.73 1i2bA1 VAL 212 H 0.10 0.13 0.24 -0.55 8.24 8.16 1i2bA1 VAL 212 HA 0.01 0.30 0.77 -0.75 4.13 4.46 1i2bA1 VAL 212 HB 0.25 -0.04 0.12 -0.04 2.12 2.40 1i2bA1 VAL 212 HG13 -0.10 0.00 -0.12 -0.04 0.97 0.71 1i2bA1 VAL 212 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1i2bA1 TYR 213 H -0.30 0.47 0.38 -0.55 8.29 8.29 1i2bA1 TYR 213 HA 0.14 0.16 0.85 -0.75 4.56 4.96 1i2bA1 TYR 213 HB2 0.06 -0.01 0.04 -0.04 3.06 3.11 1i2bA1 TYR 213 HB3 0.13 -0.01 -0.13 -0.04 2.98 2.93 1i2bA1 TYR 213 HD2 0.17 0.04 -0.24 -0.04 7.15 7.08 1i2bA1 TYR 213 HE2 0.17 0.01 -0.17 -0.04 6.85 6.82 1i2bA1 GLY 214 H 0.23 0.14 0.12 -0.55 8.43 8.37 1i2bA1 GLY 214 HA2 0.11 0.06 0.38 -0.51 4.01 4.05 1i2bA1 GLY 214 HA3 0.07 0.09 0.83 -0.51 4.01 4.49 1i2bA1 VAL 215 H -0.07 -0.03 0.21 -0.55 8.24 7.80 1i2bA1 VAL 215 HA 0.09 0.25 0.87 -0.75 4.13 4.59 1i2bA1 VAL 215 HB -0.07 -0.03 -0.15 -0.04 2.12 1.82 1i2bA1 VAL 215 HG13 -0.74 0.00 -0.11 -0.04 0.97 0.08 1i2bA1 VAL 215 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.72 1i2bA1 LYS 216 H -0.13 -0.14 0.16 -0.55 8.42 7.76 1i2bA1 LYS 216 HA -0.10 0.25 0.86 -0.75 4.32 4.58 1i2bA1 LYS 216 HB2 -0.09 -0.07 0.05 -0.04 1.87 1.72 1i2bA1 LYS 216 HB3 -0.06 0.10 -0.07 -0.04 1.79 1.72 1i2bA1 LYS 216 HG2 -0.18 0.12 -0.12 -0.04 1.46 1.23 1i2bA1 LYS 216 HG3 -0.30 -0.13 -0.06 -0.04 1.46 0.93 1i2bA1 THR 217 H -0.07 0.36 0.18 -0.55 8.28 8.20 1i2bA1 THR 217 HA -0.13 0.14 0.62 -0.75 4.39 4.26 1i2bA1 THR 217 HB -0.17 0.02 0.08 -0.04 4.32 4.21 1i2bA1 THR 217 HG23 -0.20 0.01 -0.31 -0.04 1.22 0.68 1i2bA1 ASP 218 H -0.06 0.19 0.09 -0.55 8.40 8.07 1i2bA1 ASP 218 HA 0.02 0.10 0.31 -0.75 4.63 4.30 1i2bA1 ASP 218 HB2 0.04 -0.02 0.10 -0.04 2.71 2.78 1i2bA1 ASP 218 HB3 0.06 0.12 -0.01 -0.04 2.70 2.82 1i2bA1 GLU 219 H -0.03 0.02 -0.21 -0.55 8.60 7.83 1i2bA1 GLU 219 HA 0.15 0.20 0.45 -0.75 4.29 4.33 1i2bA1 GLU 219 HB2 -0.26 -0.08 -0.00 -0.04 2.09 1.71 1i2bA1 GLU 219 HB3 -0.40 0.08 -0.09 -0.04 1.99 1.54 1i2bA1 GLU 219 HG2 -0.14 0.17 -0.31 -0.04 2.34 2.02 1i2bA1 GLU 219 HG3 0.20 0.07 -0.07 -0.04 2.34 2.50 1i2bA1 THR 220 H -0.10 -0.02 -0.14 -0.55 8.28 7.47 1i2bA1 THR 220 HA 0.06 0.17 0.30 -0.75 4.39 4.17 1i2bA1 THR 220 HB 0.11 0.07 0.03 -0.04 4.32 4.50 1i2bA1 THR 220 HG23 -0.17 -0.00 -0.01 -0.04 1.22 1.00 1i2bA1 GLU 221 H 0.04 0.30 -0.50 -0.55 8.60 7.90 1i2bA1 GLU 221 HA 0.09 0.12 0.55 -0.75 4.29 4.30 1i2bA1 GLU 221 HB2 0.05 0.13 -0.02 -0.04 2.09 2.20 1i2bA1 GLU 221 HB3 0.06 0.00 0.05 -0.04 1.99 2.06 1i2bA1 MET 222 H 0.15 0.39 -0.38 -0.55 8.47 8.09 1i2bA1 MET 222 HA 0.12 0.07 0.43 -0.75 4.52 4.38 1i2bA1 MET 222 HB2 0.27 0.14 0.10 -0.04 2.15 2.62 1i2bA1 MET 222 HB3 0.18 -0.03 0.05 -0.04 2.03 2.19 1i2bA1 MET 222 HG2 0.12 -0.04 0.04 -0.04 2.63 2.70 1i2bA1 MET 222 HG3 0.15 0.17 0.11 -0.04 2.56 2.95 1i2bA1 MET 222 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1i2bA1 HIS 223 H 0.22 0.31 -0.38 -0.55 8.41 8.01 1i2bA1 HIS 223 HA 0.10 0.11 0.44 -0.75 4.63 4.53 1i2bA1 HIS 223 HB2 0.12 0.24 -0.24 -0.04 3.26 3.33 1i2bA1 HIS 223 HB3 0.16 -0.08 -0.12 -0.04 3.20 3.11 1i2bA1 HIS 223 HD2 0.06 0.11 0.05 -0.04 6.97 7.15 1i2bA1 HIS 223 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 1i2bA1 GLU 224 H -0.37 0.20 0.11 -0.55 8.60 8.00 1i2bA1 GLU 224 HA 0.11 0.12 0.39 -0.75 4.29 4.16 1i2bA1 GLU 224 HB2 0.08 0.07 0.05 -0.04 2.09 2.24 1i2bA1 GLU 224 HB3 -0.01 0.05 0.12 -0.04 1.99 2.10 1i2bA1 GLU 225 H 0.77 0.08 -0.25 -0.55 8.60 8.66 1i2bA1 GLU 225 HA 0.13 0.10 0.44 -0.75 4.29 4.21 1i2bA1 GLU 225 HB2 0.14 0.03 -0.02 -0.04 2.09 2.19 1i2bA1 GLU 225 HB3 0.09 -0.01 -0.03 -0.04 1.99 2.00 1i2bA1 GLU 225 HG2 0.12 0.00 -0.04 -0.04 2.34 2.38 1i2bA1 GLU 225 HG3 0.30 -0.02 -0.02 -0.04 2.34 2.56 1i2bA1 LEU 226 H 0.29 0.48 -0.45 -0.55 8.37 8.14 1i2bA1 LEU 226 HA 0.46 0.09 0.71 -0.75 4.35 4.85 1i2bA1 LEU 226 HB2 0.28 0.21 0.06 -0.04 1.64 2.14 1i2bA1 LEU 226 HB3 0.31 -0.11 0.07 -0.04 1.64 1.87 1i2bA1 LEU 226 HG 0.31 -0.12 -0.17 -0.04 1.64 1.62 1i2bA1 LEU 226 HD13 0.41 -0.01 -0.10 -0.04 0.93 1.18 1i2bA1 LEU 226 HD23 0.46 -0.02 -0.11 -0.04 0.89 1.19 1i2bA1 ARG 227 H 0.18 0.27 -0.23 -0.55 8.46 8.13 1i2bA1 ARG 227 HA 0.15 -0.03 0.37 -0.75 4.34 4.07 1i2bA1 ARG 227 HB2 0.14 0.04 0.21 -0.04 1.90 2.25 1i2bA1 ARG 227 HB3 0.09 0.05 0.09 -0.04 1.80 1.98 1i2bA1 ARG 227 HG2 0.09 0.21 -0.09 -0.04 1.67 1.84 1i2bA1 ARG 227 HG3 0.13 -0.12 0.02 -0.04 1.67 1.66 1i2bA1 ARG 227 HD2 0.05 0.13 -0.03 -0.04 3.22 3.33 1i2bA1 ARG 227 HD3 0.24 -0.10 -0.04 -0.04 3.22 3.29 1i2bA1 ASN 228 H 0.11 0.05 0.17 -0.55 8.53 8.32 1i2bA1 ASN 228 HA 0.20 0.11 0.58 -0.75 4.76 4.90 1i2bA1 ASN 228 HB2 0.12 -0.02 0.16 -0.04 2.88 3.09 1i2bA1 ASN 228 HB3 0.11 0.07 0.06 -0.04 2.79 2.99 1i2bA1 ASN 228 HD21 -0.12 0.48 0.23 -0.04 7.03 7.58 1i2bA1 ASN 228 HD22 -0.08 -0.06 0.03 -0.04 7.74 7.59 1i2bA1 ARG 229 H 0.11 0.04 0.13 -0.55 8.46 8.19 1i2bA1 ARG 229 HA 0.00 0.25 0.58 -0.75 4.34 4.42 1i2bA1 ARG 229 HB2 -0.07 -0.06 0.01 -0.04 1.90 1.74 1i2bA1 ARG 229 HB3 -0.05 0.10 0.03 -0.04 1.80 1.84 1i2bA1 ARG 229 HG2 0.09 0.03 0.06 -0.04 1.67 1.81 1i2bA1 ARG 229 HG3 -0.03 -0.05 -0.10 -0.04 1.67 1.45 1i2bA1 ARG 229 HD2 -0.08 0.10 -0.02 -0.04 3.22 3.17 1i2bA1 ARG 229 HD3 -0.05 -0.19 0.01 -0.04 3.22 2.95 1i2bA1 LEU 230 H -0.00 0.17 0.10 -0.55 8.37 8.09 1i2bA1 LEU 230 HA -0.08 0.15 0.79 -0.75 4.35 4.45 1i2bA1 LEU 230 HB2 0.09 0.10 -0.15 -0.04 1.64 1.63 1i2bA1 LEU 230 HB3 0.12 -0.07 0.16 -0.04 1.64 1.81 1i2bA1 LEU 230 HG 0.15 0.03 -0.09 -0.04 1.64 1.69 1i2bA1 LEU 230 HD13 0.12 0.03 -0.29 -0.04 0.93 0.74 1i2bA1 LEU 230 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.80 1i2bA1 ASP 231 H -0.21 0.16 0.04 -0.55 8.40 7.84 1i2bA1 ASP 231 HA -0.11 0.12 0.70 -0.75 4.63 4.59 1i2bA1 ASP 231 HB2 -0.12 0.08 -0.10 -0.04 2.71 2.52 1i2bA1 ASP 231 HB3 -0.08 -0.07 -0.16 -0.04 2.70 2.35 1i2bA1 TYR 232 H -0.49 0.07 0.23 -0.55 8.29 7.55 1i2bA1 TYR 232 HA 0.00 0.12 0.83 -0.75 4.56 4.76 1i2bA1 TYR 232 HB2 0.02 0.07 0.06 -0.04 3.06 3.16 1i2bA1 TYR 232 HB3 0.02 0.00 -0.18 -0.04 2.98 2.78 1i2bA1 TYR 232 HD2 0.00 -0.01 -0.18 -0.04 7.15 6.92 1i2bA1 TYR 232 HE2 0.01 0.15 -0.17 -0.04 6.85 6.80 1i2bA1 ASP 233 H -0.45 -0.18 0.15 -0.55 8.40 7.38 1i2bA1 ASP 233 HA -0.06 0.39 0.41 -0.75 4.63 4.60 1i2bA1 ASP 233 HB2 -0.06 0.15 0.19 -0.04 2.71 2.95 1i2bA1 ASP 233 HB3 -0.30 0.08 0.17 -0.04 2.70 2.61 1i2bA1 ALA 234 H 0.03 0.61 0.21 -0.55 8.40 8.70 1i2bA1 ALA 234 HA 0.08 0.14 0.41 -0.75 4.34 4.22 1i2bA1 ALA 234 HB3 0.09 0.07 -0.12 -0.04 1.41 1.40 1i2bA1 VAL 235 H 0.02 -0.03 -0.39 -0.55 8.24 7.28 1i2bA1 VAL 235 HA -0.05 0.18 0.78 -0.75 4.13 4.28 1i2bA1 VAL 235 HB 0.06 -0.07 0.04 -0.04 2.12 2.11 1i2bA1 VAL 235 HG13 -0.34 -0.02 -0.17 -0.04 0.97 0.41 1i2bA1 VAL 235 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1i2bA1 PHE 236 H 0.11 0.01 -0.03 -0.55 8.34 7.88 1i2bA1 PHE 236 HA -0.04 0.15 0.82 -0.75 4.62 4.79 1i2bA1 PHE 236 HB2 -0.09 -0.01 0.01 -0.04 3.15 3.02 1i2bA1 PHE 236 HB3 -0.09 -0.03 0.00 -0.04 3.06 2.90 1i2bA1 PHE 236 HD2 -0.05 0.02 -0.04 -0.04 7.28 7.17 1i2bA1 PHE 236 HE2 -0.06 -0.02 -0.03 -0.04 7.38 7.22 1i2bA1 PHE 236 HZ -0.58 0.01 -0.03 -0.04 7.32 6.68 1i2bA1 GLY 237 H 0.02 0.23 -0.17 -0.55 8.43 7.97 1i2bA1 GLY 237 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 1i2bA1 GLY 237 HA3 -0.00 0.19 -0.02 -0.51 4.01 3.67 1i2bA1 THR 238 H -0.02 0.12 0.18 -0.55 8.28 8.01 1i2bA1 THR 238 HA -0.02 0.27 0.86 -0.75 4.39 4.75 1i2bA1 THR 238 HB 0.02 -0.11 0.14 -0.04 4.32 4.33 1i2bA1 THR 238 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1i2bA1 ALA 239 H -0.07 0.16 0.12 -0.55 8.40 8.05 1i2bA1 ALA 239 HA -0.46 0.17 0.29 -0.75 4.34 3.59 1i2bA1 ALA 239 HB3 -0.18 0.01 0.09 -0.04 1.41 1.29 1i2bA1 LEU 240 H -0.01 0.10 -0.02 -0.55 8.37 7.89 1i2bA1 LEU 240 HA -0.24 0.13 0.44 -0.75 4.35 3.93 1i2bA1 LEU 240 HB2 -0.25 0.02 0.05 -0.04 1.64 1.42 1i2bA1 LEU 240 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 1i2bA1 LEU 240 HG -0.12 -0.01 -0.20 -0.04 1.64 1.27 1i2bA1 LEU 240 HD13 -0.18 0.01 0.01 -0.04 0.93 0.73 1i2bA1 LEU 240 HD23 -0.67 -0.00 -0.07 -0.04 0.89 0.10 1i2bA1 ASN 241 H 0.04 0.10 -0.07 -0.55 8.53 8.05 1i2bA1 ASN 241 HA 0.07 0.00 0.42 -0.75 4.76 4.50 1i2bA1 ASN 241 HB2 0.02 0.03 0.18 -0.04 2.88 3.07 1i2bA1 ASN 241 HB3 0.05 0.11 0.04 -0.04 2.79 2.95 1i2bA1 ASN 241 HD21 0.16 0.03 0.06 -0.04 7.03 7.24 1i2bA1 ASN 241 HD22 -0.06 0.02 0.12 -0.04 7.74 7.78 1i2bA1 ARG 242 H -0.03 0.55 -0.17 -0.55 8.46 8.26 1i2bA1 ARG 242 HA 0.11 0.05 0.46 -0.75 4.34 4.21 1i2bA1 ARG 242 HB2 -0.09 0.07 -0.02 -0.04 1.90 1.81 1i2bA1 ARG 242 HB3 0.09 0.02 -0.09 -0.04 1.80 1.78 1i2bA1 ARG 242 HG2 0.08 0.32 -0.03 -0.04 1.67 2.00 1i2bA1 ARG 242 HG3 0.02 -0.20 -0.08 -0.04 1.67 1.37 1i2bA1 ARG 242 HD2 0.03 0.13 -0.38 -0.04 3.22 2.96 1i2bA1 ARG 242 HD3 -0.04 -0.19 -0.63 -0.04 3.22 2.33 1i2bA1 PHE 243 H 0.03 0.48 -0.08 -0.55 8.34 8.21 1i2bA1 PHE 243 HA -0.02 0.05 0.42 -0.75 4.62 4.31 1i2bA1 PHE 243 HB2 -0.06 0.03 0.15 -0.04 3.15 3.23 1i2bA1 PHE 243 HB3 -0.05 -0.02 -0.04 -0.04 3.06 2.90 1i2bA1 PHE 243 HD2 -0.08 -0.04 -0.19 -0.04 7.28 6.94 1i2bA1 PHE 243 HE2 -0.11 0.12 -0.06 -0.04 7.38 7.29 1i2bA1 PHE 243 HZ -0.13 -0.00 -0.20 -0.04 7.32 6.95 1i2bA1 CYS 244 H 0.11 0.48 -0.15 -0.55 8.50 8.40 1i2bA1 CYS 244 HA 0.06 0.04 0.42 -0.75 4.58 4.35 1i2bA1 CYS 244 HB2 0.07 0.08 0.11 -0.04 2.97 3.20 1i2bA1 CYS 244 HB3 0.07 0.01 -0.11 -0.04 2.97 2.90 1i2bA1 VAL 245 H 0.09 0.44 -0.18 -0.55 8.24 8.04 1i2bA1 VAL 245 HA 0.02 0.04 0.43 -0.75 4.13 3.86 1i2bA1 VAL 245 HB 0.07 0.12 0.13 -0.04 2.12 2.39 1i2bA1 VAL 245 HG13 -0.28 -0.00 -0.14 -0.04 0.97 0.51 1i2bA1 VAL 245 HG23 0.08 -0.00 -0.03 -0.04 0.95 0.97 1i2bA1 GLN 246 H 0.07 0.49 -0.15 -0.55 8.47 8.34 1i2bA1 GLN 246 HA 0.02 0.00 0.38 -0.75 4.36 4.01 1i2bA1 GLN 246 HB2 0.07 -0.02 0.15 -0.04 2.15 2.31 1i2bA1 GLN 246 HB3 0.07 0.22 -0.17 -0.04 2.02 2.09 1i2bA1 GLN 246 HG2 -0.17 -0.02 -0.05 -0.04 2.40 2.12 1i2bA1 GLN 246 HG3 0.03 0.06 0.03 -0.04 2.39 2.48 1i2bA1 GLN 246 HE21 0.18 -0.07 -0.06 -0.04 6.97 6.97 1i2bA1 GLN 246 HE22 0.06 0.09 -0.05 -0.04 7.69 7.75 1i2bA1 ALA 247 H 0.04 0.56 -0.14 -0.55 8.40 8.31 1i2bA1 ALA 247 HA -0.00 0.05 0.36 -0.75 4.34 4.00 1i2bA1 ALA 247 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1i2bA1 ALA 248 H 0.02 0.38 -0.26 -0.55 8.40 7.99 1i2bA1 ALA 248 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1i2bA1 ALA 248 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1i2bA1 VAL 249 H 0.01 0.36 -0.24 -0.55 8.24 7.82 1i2bA1 VAL 249 HA -0.01 0.16 0.76 -0.75 4.13 4.29 1i2bA1 VAL 249 HB 0.01 -0.04 0.13 -0.04 2.12 2.17 1i2bA1 VAL 249 HG13 -0.06 0.00 0.00 -0.04 0.97 0.87 1i2bA1 VAL 249 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1i2bA1 GLY 250 H 0.02 0.31 -0.39 -0.55 8.43 7.82 1i2bA1 GLY 250 HA2 0.00 0.08 0.25 -0.51 4.01 3.84 1i2bA1 GLY 250 HA3 0.00 0.04 0.50 -0.51 4.01 4.05 1i2bA1 HIS 251 H 0.11 0.52 -0.02 -0.55 8.41 8.47 1i2bA1 HIS 251 HA -0.01 0.14 0.70 -0.75 4.63 4.71 1i2bA1 HIS 251 HB2 0.01 -0.01 -0.04 -0.04 3.26 3.18 1i2bA1 HIS 251 HB3 0.01 -0.11 0.04 -0.04 3.20 3.11 1i2bA1 HIS 251 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.92 1i2bA1 HIS 251 HE1 0.04 -0.07 -0.11 -0.04 7.75 7.56 1i2bA1 PRO 252 HA -0.04 0.12 0.28 -0.51 4.44 4.29 1i2bA1 PRO 252 HB2 -0.04 -0.03 -0.21 -0.04 2.28 1.96 1i2bA1 PRO 252 HB3 -0.05 -0.03 -0.40 -0.04 2.02 1.49 1i2bA1 PRO 252 HG2 -0.14 0.01 -0.03 -0.04 2.03 1.82 1i2bA1 PRO 252 HG3 -0.10 0.07 -0.05 -0.04 2.03 1.91 1i2bA1 PRO 252 HD2 -0.71 0.04 0.11 -0.04 3.68 3.08 1i2bA1 PRO 252 HD3 -0.27 0.28 0.22 -0.04 3.65 3.84 1i2bA1 LEU 253 H -0.12 0.69 0.38 -0.55 8.37 8.77 1i2bA1 LEU 253 HA -0.24 0.04 0.42 -0.75 4.35 3.82 1i2bA1 LEU 253 HB2 -0.43 -0.10 0.18 -0.04 1.64 1.25 1i2bA1 LEU 253 HB3 -1.37 -0.08 -0.00 -0.04 1.64 0.15 1i2bA1 LEU 253 HG -0.22 0.26 0.11 -0.04 1.64 1.75 1i2bA1 LEU 253 HD13 -0.38 -0.05 -0.01 -0.04 0.93 0.45 1i2bA1 LEU 253 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.64 1i2bA1 THR 254 H 0.02 0.13 0.10 -0.55 8.28 7.98 1i2bA1 THR 254 HA 0.11 0.17 0.54 -0.75 4.39 4.45 1i2bA1 THR 254 HB 0.34 -0.02 -0.01 -0.04 4.32 4.58 1i2bA1 THR 254 HG23 0.16 0.05 -0.09 -0.04 1.22 1.31 1i2bA1 VAL 255 H 0.04 0.71 0.33 -0.55 8.24 8.78 1i2bA1 VAL 255 HA 0.14 -0.03 0.61 -0.75 4.13 4.10 1i2bA1 VAL 255 HB 0.04 0.13 0.17 -0.04 2.12 2.41 1i2bA1 VAL 255 HG13 0.06 0.01 -0.26 -0.04 0.97 0.73 1i2bA1 VAL 255 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1i2bA1 TYR 256 H 0.04 0.08 0.17 -0.55 8.29 8.03 1i2bA1 TYR 256 HA 0.00 0.27 0.65 -0.75 4.56 4.73 1i2bA1 TYR 256 HB2 -0.03 -0.11 0.18 -0.04 3.06 3.06 1i2bA1 TYR 256 HB3 -0.07 -0.05 0.06 -0.04 2.98 2.88 1i2bA1 TYR 256 HD2 -0.04 -0.06 -0.21 -0.04 7.15 6.81 1i2bA1 TYR 256 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1i2bA1 GLY 257 H 0.07 0.65 0.29 -0.55 8.43 8.89 1i2bA1 GLY 257 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 1i2bA1 GLY 257 HA3 0.03 -0.05 0.49 -0.51 4.01 3.97 1i2bA1 LYS 258 H 0.02 0.08 0.22 -0.55 8.42 8.19 1i2bA1 LYS 258 HA 0.02 0.14 0.39 -0.75 4.32 4.10 1i2bA1 LYS 258 HB2 0.01 -0.04 0.17 -0.04 1.87 1.97 1i2bA1 LYS 258 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1i2bA1 LYS 258 HG2 0.01 0.06 0.05 -0.04 1.46 1.54 1i2bA1 LYS 258 HG3 0.01 -0.05 0.12 -0.04 1.46 1.49 1i2bA1 LYS 258 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.55 1i2bA1 LYS 258 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1i2bA1 GLY 259 H 0.03 0.17 -0.10 -0.55 8.43 7.99 1i2bA1 GLY 259 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 1i2bA1 GLY 259 HA3 0.03 0.18 0.56 -0.51 4.01 4.27 1i2bA1 GLY 260 H 0.01 0.24 -0.02 -0.55 8.43 8.11 1i2bA1 GLY 260 HA2 -0.03 0.02 0.55 -0.51 4.01 4.03 1i2bA1 GLY 260 HA3 -0.04 0.17 0.40 -0.51 4.01 4.03 1i2bA1 GLN 261 H 0.01 -0.03 -0.27 -0.55 8.47 7.64 1i2bA1 GLN 261 HA 0.17 0.12 0.32 -0.75 4.36 4.22 1i2bA1 GLN 261 HB2 0.01 -0.11 0.09 -0.04 2.15 2.10 1i2bA1 GLN 261 HB3 0.01 0.05 -0.04 -0.04 2.02 2.00 1i2bA1 GLN 261 HG2 -0.01 0.00 -0.03 -0.04 2.40 2.33 1i2bA1 GLN 261 HG3 0.05 0.27 0.09 -0.04 2.39 2.76 1i2bA1 GLN 261 HE21 0.07 0.52 0.11 -0.04 6.97 7.63 1i2bA1 GLN 261 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.63 1i2bA1 THR 262 H 0.20 0.21 0.20 -0.55 8.28 8.34 1i2bA1 THR 262 HA -0.05 0.21 1.00 -0.75 4.39 4.79 1i2bA1 THR 262 HB -0.26 0.03 0.04 -0.04 4.32 4.09 1i2bA1 THR 262 HG23 -0.04 -0.03 -0.25 -0.04 1.22 0.87 1i2bA1 ARG 263 H 0.03 0.56 0.32 -0.55 8.46 8.81 1i2bA1 ARG 263 HA -0.51 0.18 0.78 -0.75 4.34 4.03 1i2bA1 ARG 263 HB2 -0.28 -0.02 -0.03 -0.04 1.90 1.53 1i2bA1 ARG 263 HB3 -0.32 -0.06 0.15 -0.04 1.80 1.52 1i2bA1 ARG 263 HG2 -0.15 -0.06 -0.78 -0.04 1.67 0.64 1i2bA1 ARG 263 HG3 -0.14 -0.05 -0.13 -0.04 1.67 1.31 1i2bA1 ARG 263 HD2 -0.18 -0.10 0.00 -0.04 3.22 2.91 1i2bA1 ARG 263 HD3 -0.36 0.25 0.04 -0.04 3.22 3.11 1i2bA1 GLY 264 H -0.34 0.12 0.19 -0.55 8.43 7.85 1i2bA1 GLY 264 HA2 -0.37 0.25 0.80 -0.51 4.01 4.17 1i2bA1 GLY 264 HA3 -1.29 0.02 0.28 -0.51 4.01 2.52 1i2bA1 TYR 265 H 0.32 0.77 0.47 -0.55 8.29 9.30 1i2bA1 TYR 265 HA 0.18 0.27 0.97 -0.75 4.56 5.23 1i2bA1 TYR 265 HB2 0.48 0.02 0.04 -0.04 3.06 3.55 1i2bA1 TYR 265 HB3 0.54 -0.03 0.05 -0.04 2.98 3.50 1i2bA1 TYR 265 HD2 0.22 0.06 -0.14 -0.04 7.15 7.25 1i2bA1 TYR 265 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1i2bA1 LEU 266 H 0.22 0.63 0.28 -0.55 8.37 8.96 1i2bA1 LEU 266 HA 0.16 0.04 0.53 -0.75 4.35 4.33 1i2bA1 LEU 266 HB2 0.02 0.00 0.03 -0.04 1.64 1.65 1i2bA1 LEU 266 HB3 0.14 -0.08 -0.21 -0.04 1.64 1.45 1i2bA1 LEU 266 HG -0.08 0.02 -0.43 -0.04 1.64 1.11 1i2bA1 LEU 266 HD13 0.02 0.00 -0.38 -0.04 0.93 0.53 1i2bA1 LEU 266 HD23 0.06 0.03 -0.27 -0.04 0.89 0.68 1i2bA1 ASP 267 H -0.21 0.18 0.17 -0.55 8.40 7.99 1i2bA1 ASP 267 HA -1.10 0.22 0.62 -0.75 4.63 3.62 1i2bA1 ASP 267 HB2 -0.06 0.20 0.18 -0.04 2.71 3.00 1i2bA1 ASP 267 HB3 -0.17 -0.12 0.17 -0.04 2.70 2.54 1i2bA1 ILE 268 H -0.27 0.62 0.35 -0.55 8.25 8.40 1i2bA1 ILE 268 HA -0.24 0.04 0.38 -0.75 4.18 3.61 1i2bA1 ILE 268 HB -0.27 0.11 -0.04 -0.04 1.89 1.65 1i2bA1 ILE 268 HG12 -0.30 -0.03 -0.18 -0.04 1.49 0.94 1i2bA1 ILE 268 HG13 -0.40 -0.08 0.04 -0.04 1.21 0.73 1i2bA1 ILE 268 HG23 -0.17 0.01 -0.23 -0.04 0.93 0.50 1i2bA1 ILE 268 HD13 -0.67 0.05 -0.12 -0.04 0.88 0.09 1i2bA1 ARG 269 H -0.26 0.07 -0.34 -0.55 8.46 7.39 1i2bA1 ARG 269 HA -0.27 0.09 0.43 -0.75 4.34 3.84 1i2bA1 ARG 269 HB2 -0.53 -0.05 0.05 -0.04 1.90 1.33 1i2bA1 ARG 269 HB3 -0.56 0.09 0.02 -0.04 1.80 1.30 1i2bA1 ARG 269 HG2 -0.24 -0.09 0.13 -0.04 1.67 1.43 1i2bA1 ARG 269 HG3 -0.23 0.09 0.12 -0.04 1.67 1.61 1i2bA1 ARG 269 HD2 -0.39 0.04 0.00 -0.04 3.22 2.84 1i2bA1 ARG 269 HD3 -0.17 0.03 -0.03 -0.04 3.22 3.01 1i2bA1 ASP 270 H -0.18 0.36 -0.31 -0.55 8.40 7.72 1i2bA1 ASP 270 HA -0.05 0.17 0.57 -0.75 4.63 4.57 1i2bA1 ASP 270 HB2 -0.06 0.07 0.06 -0.04 2.71 2.73 1i2bA1 ASP 270 HB3 -0.02 0.03 -0.05 -0.04 2.70 2.61 1i2bA1 THR 271 H -0.14 0.24 -0.31 -0.55 8.28 7.52 1i2bA1 THR 271 HA -0.02 0.05 0.32 -0.75 4.39 3.98 1i2bA1 THR 271 HB -0.16 0.21 0.17 -0.04 4.32 4.50 1i2bA1 THR 271 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.01 1i2bA1 VAL 272 H -0.16 0.39 -0.17 -0.55 8.24 7.74 1i2bA1 VAL 272 HA -0.04 0.04 0.29 -0.75 4.13 3.67 1i2bA1 VAL 272 HB -0.20 0.04 -0.02 -0.04 2.12 1.90 1i2bA1 VAL 272 HG13 -0.21 0.04 -0.17 -0.04 0.97 0.59 1i2bA1 VAL 272 HG23 -0.46 0.02 -0.04 -0.04 0.95 0.44 1i2bA1 GLN 273 H -0.14 0.21 -0.44 -0.55 8.47 7.55 1i2bA1 GLN 273 HA -0.01 0.11 0.38 -0.75 4.36 4.08 1i2bA1 GLN 273 HB2 -0.07 0.07 0.09 -0.04 2.15 2.20 1i2bA1 GLN 273 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.00 1i2bA1 GLN 273 HG2 0.01 -0.01 -0.31 -0.04 2.40 2.05 1i2bA1 GLN 273 HG3 0.03 0.05 -0.02 -0.04 2.39 2.42 1i2bA1 GLN 273 HE21 0.05 0.34 -0.02 -0.04 6.97 7.30 1i2bA1 GLN 273 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.64 1i2bA1 CYS 274 H -0.01 0.63 -0.19 -0.55 8.50 8.38 1i2bA1 CYS 274 HA 0.03 0.05 0.31 -0.75 4.58 4.21 1i2bA1 CYS 274 HB2 0.02 0.11 0.08 -0.04 2.97 3.14 1i2bA1 CYS 274 HB3 0.06 -0.06 -0.12 -0.04 2.97 2.81 1i2bA1 VAL 275 H 0.03 0.48 -0.27 -0.55 8.24 7.94 1i2bA1 VAL 275 HA 0.02 0.02 0.34 -0.75 4.13 3.76 1i2bA1 VAL 275 HB 0.06 0.09 0.04 -0.04 2.12 2.27 1i2bA1 VAL 275 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 1i2bA1 VAL 275 HG23 0.11 0.02 -0.08 -0.04 0.95 0.96 1i2bA1 GLU 276 H 0.06 0.46 -0.27 -0.55 8.60 8.30 1i2bA1 GLU 276 HA -0.04 0.02 0.32 -0.75 4.29 3.84 1i2bA1 GLU 276 HB2 0.18 0.05 0.08 -0.04 2.09 2.36 1i2bA1 GLU 276 HB3 0.14 0.09 0.05 -0.04 1.99 2.23 1i2bA1 GLU 276 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 1i2bA1 GLU 276 HG3 0.11 0.00 -0.05 -0.04 2.34 2.36 1i2bA1 ILE 277 H 0.07 0.45 -0.28 -0.55 8.25 7.94 1i2bA1 ILE 277 HA 0.08 0.07 0.36 -0.75 4.18 3.94 1i2bA1 ILE 277 HB 0.05 0.01 0.06 -0.04 1.89 1.97 1i2bA1 ILE 277 HG12 0.04 0.06 -0.08 -0.04 1.49 1.48 1i2bA1 ILE 277 HG13 0.05 0.15 -0.03 -0.04 1.21 1.34 1i2bA1 ILE 277 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 1i2bA1 ILE 277 HD13 -0.00 -0.04 -0.30 -0.04 0.88 0.50 1i2bA1 ALA 278 H 0.10 0.41 -0.29 -0.55 8.40 8.09 1i2bA1 ALA 278 HA 0.25 0.09 0.29 -0.75 4.34 4.22 1i2bA1 ALA 278 HB3 0.12 -0.02 -0.01 -0.04 1.41 1.46 1i2bA1 ILE 279 H 0.06 0.35 -0.38 -0.55 8.25 7.73 1i2bA1 ILE 279 HA 0.17 0.03 0.36 -0.75 4.18 3.99 1i2bA1 ILE 279 HB -0.07 0.08 0.08 -0.04 1.89 1.94 1i2bA1 ILE 279 HG12 -0.06 -0.04 -0.12 -0.04 1.49 1.23 1i2bA1 ILE 279 HG13 -0.06 0.09 -0.07 -0.04 1.21 1.13 1i2bA1 ILE 279 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1i2bA1 ILE 279 HD13 -0.20 -0.05 -0.19 -0.04 0.88 0.41 1i2bA1 ALA 280 H 0.12 0.58 -0.09 -0.55 8.40 8.46 1i2bA1 ALA 280 HA 0.16 0.00 0.42 -0.75 4.34 4.17 1i2bA1 ALA 280 HB3 0.13 -0.02 0.07 -0.04 1.41 1.54 1i2bA1 ASN 281 H 0.11 0.34 -0.56 -0.55 8.53 7.88 1i2bA1 ASN 281 HA 0.05 0.12 0.77 -0.75 4.76 4.95 1i2bA1 ASN 281 HB2 0.10 -0.01 0.15 -0.04 2.88 3.08 1i2bA1 ASN 281 HB3 0.06 -0.07 0.07 -0.04 2.79 2.81 1i2bA1 ASN 281 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.93 1i2bA1 ASN 281 HD22 0.08 0.46 0.07 -0.04 7.74 8.31 1i2bA1 PRO 282 HA -0.27 0.08 0.43 -0.51 4.44 4.17 1i2bA1 PRO 282 HB2 -0.34 0.11 0.02 -0.04 2.28 2.03 1i2bA1 PRO 282 HB3 -0.08 0.05 0.09 -0.04 2.02 2.04 1i2bA1 PRO 282 HG2 -0.06 -0.04 -0.04 -0.04 2.03 1.85 1i2bA1 PRO 282 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1i2bA1 PRO 282 HD2 0.02 0.06 0.02 -0.04 3.68 3.74 1i2bA1 PRO 282 HD3 0.06 0.29 -0.34 -0.04 3.65 3.62 1i2bA1 ALA 283 H -0.94 0.05 0.07 -0.55 8.40 7.03 1i2bA1 ALA 283 HA -0.07 0.02 0.48 -0.75 4.34 4.01 1i2bA1 ALA 283 HB3 -0.05 -0.03 -0.00 -0.04 1.41 1.29 1i2bA1 LYS 284 H -0.03 0.01 0.13 -0.55 8.42 7.99 1i2bA1 LYS 284 HA -0.03 0.16 0.57 -0.75 4.32 4.26 1i2bA1 LYS 284 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.83 1i2bA1 LYS 284 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 1i2bA1 ALA 285 H -0.00 0.07 0.14 -0.55 8.40 8.06 1i2bA1 ALA 285 HA 0.02 0.15 0.35 -0.75 4.34 4.11 1i2bA1 ALA 285 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 1i2bA1 GLY 286 H 0.03 0.44 -0.27 -0.55 8.43 8.09 1i2bA1 GLY 286 HA2 0.01 0.19 0.33 -0.51 4.01 4.04 1i2bA1 GLY 286 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 1i2bA1 GLU 287 H 0.04 0.53 -0.31 -0.55 8.60 8.30 1i2bA1 GLU 287 HA 0.06 0.10 0.82 -0.75 4.29 4.52 1i2bA1 GLU 287 HB2 0.02 0.02 -0.07 -0.04 2.09 2.02 1i2bA1 GLU 287 HB3 0.02 0.11 0.13 -0.04 1.99 2.21 1i2bA1 GLU 287 HG2 0.03 -0.05 -0.37 -0.04 2.34 1.91 1i2bA1 GLU 287 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.25 1i2bA1 PHE 288 H 0.20 0.19 0.09 -0.55 8.34 8.27 1i2bA1 PHE 288 HA 0.03 0.20 0.89 -0.75 4.62 4.98 1i2bA1 PHE 288 HB2 0.04 0.06 -0.01 -0.04 3.15 3.20 1i2bA1 PHE 288 HB3 0.14 -0.03 0.19 -0.04 3.06 3.33 1i2bA1 PHE 288 HD2 0.09 0.03 -0.08 -0.04 7.28 7.28 1i2bA1 PHE 288 HE2 -0.06 -0.05 -0.10 -0.04 7.38 7.12 1i2bA1 PHE 288 HZ -0.07 -0.12 -0.00 -0.04 7.32 7.09 1i2bA1 ARG 289 H -0.13 0.72 0.25 -0.55 8.46 8.74 1i2bA1 ARG 289 HA -0.06 0.10 0.68 -0.75 4.34 4.30 1i2bA1 ARG 289 HB2 -0.37 -0.02 0.17 -0.04 1.90 1.64 1i2bA1 ARG 289 HB3 -0.41 -0.05 -0.00 -0.04 1.80 1.30 1i2bA1 ARG 289 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.58 1i2bA1 ARG 289 HG3 -0.05 0.06 -0.00 -0.04 1.67 1.64 1i2bA1 ARG 289 HD2 0.16 -0.04 -0.05 -0.04 3.22 3.25 1i2bA1 ARG 289 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 1i2bA1 VAL 290 H -0.05 0.27 0.17 -0.55 8.24 8.08 1i2bA1 VAL 290 HA -0.36 0.21 0.96 -0.75 4.13 4.20 1i2bA1 VAL 290 HB -0.07 0.13 0.02 -0.04 2.12 2.16 1i2bA1 VAL 290 HG13 -0.04 -0.05 -0.22 -0.04 0.97 0.61 1i2bA1 VAL 290 HG23 -0.51 0.03 -0.21 -0.04 0.95 0.22 1i2bA1 PHE 291 H -0.08 0.67 0.25 -0.55 8.34 8.63 1i2bA1 PHE 291 HA -0.00 0.14 0.97 -0.75 4.62 4.97 1i2bA1 PHE 291 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.04 1i2bA1 PHE 291 HB3 -0.01 -0.06 -0.15 -0.04 3.06 2.81 1i2bA1 PHE 291 HD2 -0.00 0.09 -0.28 -0.04 7.28 7.04 1i2bA1 PHE 291 HE2 0.01 0.08 -0.12 -0.04 7.38 7.31 1i2bA1 PHE 291 HZ 0.01 0.16 -0.11 -0.04 7.32 7.34 1i2bA1 ASN 292 H 0.13 0.12 0.14 -0.55 8.53 8.37 1i2bA1 ASN 292 HA 0.21 0.17 0.73 -0.75 4.76 5.11 1i2bA1 ASN 292 HB2 0.07 0.01 0.32 -0.04 2.88 3.24 1i2bA1 ASN 292 HB3 0.27 -0.01 0.01 -0.04 2.79 3.02 1i2bA1 ASN 292 HD21 -0.29 0.21 -0.28 -0.04 7.03 6.63 1i2bA1 ASN 292 HD22 0.02 0.40 -0.05 -0.04 7.74 8.07 1i2bA1 GLN 293 H 0.17 0.54 -0.17 -0.55 8.47 8.46 1i2bA1 GLN 293 HA 0.03 0.16 0.73 -0.75 4.36 4.53 1i2bA1 GLN 293 HB2 0.12 0.04 -0.26 -0.04 2.15 2.00 1i2bA1 GLN 293 HB3 0.11 -0.07 -0.21 -0.04 2.02 1.80 1i2bA1 GLN 293 HG2 0.07 -0.09 -0.19 -0.04 2.40 2.16 1i2bA1 GLN 293 HG3 0.05 0.04 -0.20 -0.04 2.39 2.24 1i2bA1 GLN 293 HE21 0.06 0.07 -0.09 -0.04 6.97 6.97 1i2bA1 GLN 293 HE22 0.05 -0.09 -0.09 -0.04 7.69 7.53 1i2bA1 PHE 294 H -0.21 0.57 0.12 -0.55 8.34 8.26 1i2bA1 PHE 294 HA 0.02 0.02 0.25 -0.75 4.62 4.16 1i2bA1 PHE 294 HB2 0.02 -0.01 -0.11 -0.04 3.15 3.00 1i2bA1 PHE 294 HB3 -0.00 -0.02 -0.31 -0.04 3.06 2.69 1i2bA1 PHE 294 HD2 -0.09 -0.06 -0.36 -0.04 7.28 6.73 1i2bA1 PHE 294 HE2 -0.24 0.03 -0.27 -0.04 7.38 6.87 1i2bA1 PHE 294 HZ -0.12 0.25 -0.18 -0.04 7.32 7.22 1i2bA1 THR 295 H 0.29 0.59 0.35 -0.55 8.28 8.96 1i2bA1 THR 295 HA 0.03 0.30 1.11 -0.75 4.39 5.07 1i2bA1 THR 295 HB 0.21 0.03 0.03 -0.04 4.32 4.56 1i2bA1 THR 295 HG23 0.00 -0.03 -0.13 -0.04 1.22 1.02 1i2bA1 GLU 296 H 0.40 0.30 0.35 -0.55 8.60 9.10 1i2bA1 GLU 296 HA 0.12 0.22 0.74 -0.75 4.29 4.62 1i2bA1 GLU 296 HB2 0.06 -0.10 -0.04 -0.04 2.09 1.98 1i2bA1 GLU 296 HB3 -0.35 0.11 0.09 -0.04 1.99 1.80 1i2bA1 GLU 296 HG2 0.14 0.20 -0.05 -0.04 2.34 2.58 1i2bA1 GLU 296 HG3 0.45 -0.19 -0.56 -0.04 2.34 2.01 1i2bA1 GLN 297 H -0.15 0.23 0.19 -0.55 8.47 8.20 1i2bA1 GLN 297 HA -0.03 0.27 0.99 -0.75 4.36 4.83 1i2bA1 GLN 297 HB2 -0.05 0.02 0.09 -0.04 2.15 2.16 1i2bA1 GLN 297 HB3 0.01 0.04 -0.07 -0.04 2.02 1.96 1i2bA1 GLN 297 HG2 -0.15 -0.05 -0.22 -0.04 2.40 1.94 1i2bA1 GLN 297 HG3 0.15 -0.02 -0.10 -0.04 2.39 2.38 1i2bA1 GLN 297 HE21 0.03 0.45 -0.07 -0.04 6.97 7.34 1i2bA1 GLN 297 HE22 0.06 -0.04 -0.08 -0.04 7.69 7.60 1i2bA1 PHE 298 H 0.22 0.63 0.36 -0.55 8.34 8.99 1i2bA1 PHE 298 HA -0.02 0.14 0.77 -0.75 4.62 4.76 1i2bA1 PHE 298 HB2 -0.38 -0.05 -0.03 -0.04 3.15 2.65 1i2bA1 PHE 298 HB3 -0.20 0.05 -0.02 -0.04 3.06 2.85 1i2bA1 PHE 298 HD2 -0.12 -0.03 -0.08 -0.04 7.28 7.01 1i2bA1 PHE 298 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.25 1i2bA1 PHE 298 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1i2bA1 SER 299 H 0.12 0.09 0.18 -0.55 8.46 8.30 1i2bA1 SER 299 HA 0.02 0.38 0.75 -0.75 4.49 4.89 1i2bA1 SER 299 HB2 -0.02 0.14 0.04 -0.04 3.95 4.07 1i2bA1 SER 299 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1i2bA1 VAL 300 H 0.02 0.49 0.16 -0.55 8.24 8.36 1i2bA1 VAL 300 HA 0.01 -0.02 0.40 -0.75 4.13 3.77 1i2bA1 VAL 300 HB 0.04 0.08 0.23 -0.04 2.12 2.43 1i2bA1 VAL 300 HG13 0.13 -0.02 -0.04 -0.04 0.97 1.01 1i2bA1 VAL 300 HG23 -0.02 0.05 0.09 -0.04 0.95 1.03 1i2bA1 ASN 301 H 0.03 0.56 0.03 -0.55 8.53 8.60 1i2bA1 ASN 301 HA 0.03 0.08 0.40 -0.75 4.76 4.52 1i2bA1 ASN 301 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 1i2bA1 ASN 301 HB3 0.00 0.02 -0.02 -0.04 2.79 2.75 1i2bA1 ASN 301 HD21 0.01 0.41 0.00 -0.04 7.03 7.41 1i2bA1 ASN 301 HD22 0.00 -0.08 -0.15 -0.04 7.74 7.47 1i2bA1 GLU 302 H 0.03 0.09 -0.34 -0.55 8.60 7.84 1i2bA1 GLU 302 HA 0.01 0.09 0.43 -0.75 4.29 4.06 1i2bA1 GLU 302 HB2 0.10 -0.01 0.21 -0.04 2.09 2.35 1i2bA1 GLU 302 HB3 0.13 0.03 0.02 -0.04 1.99 2.13 1i2bA1 GLU 302 HG2 0.06 0.06 0.05 -0.04 2.34 2.47 1i2bA1 GLU 302 HG3 0.04 -0.00 0.04 -0.04 2.34 2.37 1i2bA1 LEU 303 H -0.03 0.47 -0.20 -0.55 8.37 8.07 1i2bA1 LEU 303 HA -0.27 -0.01 0.40 -0.75 4.35 3.72 1i2bA1 LEU 303 HB2 0.02 0.20 0.10 -0.04 1.64 1.92 1i2bA1 LEU 303 HB3 -0.12 -0.06 -0.05 -0.04 1.64 1.37 1i2bA1 LEU 303 HG -0.26 0.18 -0.09 -0.04 1.64 1.43 1i2bA1 LEU 303 HD13 -0.47 -0.03 -0.11 -0.04 0.93 0.28 1i2bA1 LEU 303 HD23 -0.83 -0.02 -0.07 -0.04 0.89 -0.07 1i2bA1 ALA 304 H 0.09 0.55 -0.15 -0.55 8.40 8.35 1i2bA1 ALA 304 HA -0.12 0.00 0.35 -0.75 4.34 3.82 1i2bA1 ALA 304 HB3 -0.10 0.05 0.06 -0.04 1.41 1.38 1i2bA1 SER 305 H -0.03 0.48 -0.24 -0.55 8.46 8.12 1i2bA1 SER 305 HA -0.04 0.06 0.42 -0.75 4.49 4.17 1i2bA1 SER 305 HB2 -0.03 0.10 0.15 -0.04 3.95 4.13 1i2bA1 SER 305 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 1i2bA1 LEU 306 H -0.08 0.52 -0.09 -0.55 8.37 8.17 1i2bA1 LEU 306 HA -0.06 0.02 0.41 -0.75 4.35 3.97 1i2bA1 LEU 306 HB2 -0.20 0.08 0.15 -0.04 1.64 1.63 1i2bA1 LEU 306 HB3 -0.16 -0.08 -0.03 -0.04 1.64 1.33 1i2bA1 LEU 306 HG -0.11 0.20 0.08 -0.04 1.64 1.76 1i2bA1 LEU 306 HD13 -0.42 -0.04 -0.08 -0.04 0.93 0.35 1i2bA1 LEU 306 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1i2bA1 VAL 307 H -0.06 0.65 -0.16 -0.55 8.24 8.12 1i2bA1 VAL 307 HA -0.04 -0.02 0.43 -0.75 4.13 3.75 1i2bA1 VAL 307 HB -0.03 0.13 0.05 -0.04 2.12 2.24 1i2bA1 VAL 307 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 1i2bA1 VAL 307 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 1i2bA1 THR 308 H -0.06 0.50 -0.23 -0.55 8.28 7.94 1i2bA1 THR 308 HA -0.05 0.02 0.40 -0.75 4.39 4.01 1i2bA1 THR 308 HB -0.05 0.07 0.17 -0.04 4.32 4.47 1i2bA1 THR 308 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 1i2bA1 LYS 309 H -0.04 0.62 -0.09 -0.55 8.42 8.36 1i2bA1 LYS 309 HA -0.02 0.04 0.43 -0.75 4.32 4.01 1i2bA1 LYS 309 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 1i2bA1 LYS 309 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 1i2bA1 ALA 310 H -0.03 0.54 -0.18 -0.55 8.40 8.19 1i2bA1 ALA 310 HA -0.01 0.01 0.43 -0.75 4.34 4.01 1i2bA1 ALA 310 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 1i2bA1 GLY 311 H -0.02 0.63 -0.24 -0.55 8.43 8.26 1i2bA1 GLY 311 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 1i2bA1 GLY 311 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 1i2bA1 SER 312 H -0.02 0.48 -0.31 -0.55 8.46 8.07 1i2bA1 SER 312 HA -0.01 -0.10 0.49 -0.75 4.49 4.11 1i2bA1 LYS 313 H -0.01 0.37 -0.25 -0.55 8.42 7.97 1i2bA1 LYS 313 HA -0.00 0.04 0.43 -0.75 4.32 4.03 1i2bA1 LYS 313 HB2 0.00 0.16 0.09 -0.04 1.87 2.08 1i2bA1 LYS 313 HB3 0.00 -0.05 0.12 -0.04 1.79 1.83 1i2bA1 LYS 313 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 1i2bA1 LYS 313 HG3 -0.00 0.19 0.12 -0.04 1.46 1.72 1i2bA1 LYS 313 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1i2bA1 LYS 313 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 1i2bA1 LYS 313 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.95 1i2bA1 LYS 313 HE3 -0.00 0.06 -0.05 -0.04 2.99 2.95 1i2bA1 LEU 314 H -0.00 0.26 -0.76 -0.55 8.37 7.32 1i2bA1 LEU 314 HA 0.00 0.15 0.82 -0.75 4.35 4.58 1i2bA1 LEU 314 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 1i2bA1 LEU 314 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 1i2bA1 LEU 314 HG 0.01 -0.00 -0.18 -0.04 1.64 1.42 1i2bA1 LEU 314 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1i2bA1 LEU 314 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1i2bA1 GLY 315 H -0.00 0.42 -0.20 -0.55 8.43 8.10 1i2bA1 GLY 315 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1i2bA1 GLY 315 HA3 -0.01 0.04 0.39 -0.51 4.01 3.92 1i2bA1 LEU 316 H -0.01 0.44 -0.06 -0.55 8.37 8.19 1i2bA1 LEU 316 HA -0.01 0.26 0.69 -0.75 4.35 4.53 1i2bA1 LEU 316 HB2 -0.01 -0.18 -0.04 -0.04 1.64 1.36 1i2bA1 LEU 316 HB3 -0.01 0.15 0.00 -0.04 1.64 1.74 1i2bA1 LEU 316 HG -0.00 0.02 -0.21 -0.04 1.64 1.41 1i2bA1 LEU 316 HD13 0.01 -0.05 -0.17 -0.04 0.93 0.68 1i2bA1 LEU 316 HD23 -0.00 0.06 -0.03 -0.04 0.89 0.87 1i2bA1 ASP 317 H -0.01 -0.00 -0.18 -0.55 8.40 7.66 1i2bA1 ASP 317 HA -0.02 -0.04 0.25 -0.75 4.63 4.06 1i2bA1 ASP 317 HB2 -0.01 -0.02 -0.15 -0.04 2.71 2.49 1i2bA1 ASP 317 HB3 -0.02 0.18 -0.07 -0.04 2.70 2.75 1i2bA1 VAL 318 H -0.02 -0.06 -0.21 -0.55 8.24 7.39 1i2bA1 VAL 318 HA -0.03 0.18 0.31 -0.75 4.13 3.83 1i2bA1 VAL 318 HB -0.05 -0.11 0.06 -0.04 2.12 1.99 1i2bA1 VAL 318 HG13 -0.08 0.02 -0.14 -0.04 0.97 0.73 1i2bA1 VAL 318 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.84 1i2bA1 LYS 319 H -0.05 0.21 0.14 -0.55 8.42 8.17 1i2bA1 LYS 319 HA -0.05 0.15 0.84 -0.75 4.32 4.51 1i2bA1 LYS 319 HB2 -0.05 -0.01 -0.01 -0.04 1.87 1.76 1i2bA1 LYS 319 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 1i2bA1 LYS 319 HG2 -0.04 0.24 -0.10 -0.04 1.46 1.52 1i2bA1 LYS 319 HG3 -0.04 -0.00 -0.02 -0.04 1.46 1.35 1i2bA1 LYS 319 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.55 1i2bA1 LYS 319 HD3 -0.03 0.08 -0.15 -0.04 1.68 1.53 1i2bA1 LYS 319 HE2 -0.03 0.15 -0.09 -0.04 2.99 2.98 1i2bA1 LYS 319 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1i2bA1 LYS 320 H -0.06 0.24 0.19 -0.55 8.42 8.23 1i2bA1 LYS 320 HA -0.12 0.11 1.02 -0.75 4.32 4.58 1i2bA1 LYS 320 HB2 -0.06 -0.01 -0.00 -0.04 1.87 1.76 1i2bA1 LYS 320 HB3 -0.10 0.03 0.03 -0.04 1.79 1.71 1i2bA1 LYS 320 HG2 -0.15 0.03 -0.18 -0.04 1.46 1.11 1i2bA1 LYS 320 HG3 -0.08 -0.01 -0.26 -0.04 1.46 1.07 1i2bA1 LYS 320 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.52 1i2bA1 LYS 320 HD3 -0.09 -0.03 -0.08 -0.04 1.68 1.44 1i2bA1 LYS 320 HE2 -0.05 -0.04 -0.17 -0.04 2.99 2.69 1i2bA1 LYS 320 HE3 -0.09 0.04 -0.34 -0.04 2.99 2.55 1i2bA1 MET 321 H -0.06 0.68 0.25 -0.55 8.47 8.81 1i2bA1 MET 321 HA -0.01 0.13 0.79 -0.75 4.52 4.67 1i2bA1 MET 321 HB2 0.01 0.02 -0.02 -0.04 2.15 2.11 1i2bA1 MET 321 HB3 -0.02 0.01 -0.26 -0.04 2.03 1.72 1i2bA1 MET 321 HG2 0.04 0.14 -0.42 -0.04 2.63 2.35 1i2bA1 MET 321 HG3 0.07 -0.08 -0.38 -0.04 2.56 2.13 1i2bA1 MET 321 HE3 0.05 -0.00 -0.14 -0.04 2.10 1.96 1i2bA1 THR 322 H 0.01 0.17 0.11 -0.55 8.28 8.03 1i2bA1 THR 322 HA 0.05 0.27 0.93 -0.75 4.39 4.89 1i2bA1 THR 322 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 1i2bA1 THR 322 HG23 0.03 0.04 -0.19 -0.04 1.22 1.06 1i2bA1 VAL 323 H 0.12 0.77 0.24 -0.55 8.24 8.82 1i2bA1 VAL 323 HA 0.04 0.21 0.80 -0.75 4.13 4.42 1i2bA1 VAL 323 HB 0.22 -0.09 -0.12 -0.04 2.12 2.09 1i2bA1 VAL 323 HG13 -0.04 0.06 -0.12 -0.04 0.97 0.83 1i2bA1 VAL 323 HG23 0.16 0.01 -0.18 -0.04 0.95 0.90 1i2bA1 PRO 324 HA -0.02 -0.06 0.45 -0.51 4.44 4.30 1i2bA1 PRO 324 HB2 -0.04 0.04 0.07 -0.04 2.28 2.31 1i2bA1 PRO 324 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1i2bA1 PRO 324 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1i2bA1 PRO 324 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1i2bA1 PRO 324 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 1i2bA1 PRO 324 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 1i2bA1 ASN 325 H -0.05 0.00 0.27 -0.55 8.53 8.21 1i2bA1 ASN 325 HA -0.24 0.09 0.42 -0.75 4.76 4.28 1i2bA1 ASN 325 HB2 -0.04 -0.09 0.12 -0.04 2.88 2.83 1i2bA1 ASN 325 HB3 -0.10 0.09 0.17 -0.04 2.79 2.92 1i2bA1 ASN 325 HD21 -0.07 -0.05 -0.13 -0.04 7.03 6.74 1i2bA1 ASN 325 HD22 -0.04 -0.05 -0.09 -0.04 7.74 7.52 1i2bA1 PRO 326 HA -0.10 0.08 0.51 -0.51 4.44 4.42 1i2bA1 PRO 326 HB2 -0.04 0.26 0.08 -0.04 2.28 2.53 1i2bA1 PRO 326 HB3 -0.15 0.08 -0.02 -0.04 2.02 1.89 1i2bA1 PRO 326 HG2 -0.48 -0.06 0.07 -0.04 2.03 1.52 1i2bA1 PRO 326 HG3 -0.51 0.04 0.07 -0.04 2.03 1.59 1i2bA1 PRO 326 HD2 -0.83 -0.05 0.23 -0.04 3.68 2.99 1i2bA1 PRO 326 HD3 -0.55 0.34 0.18 -0.04 3.65 3.58 1i2bA1 ARG 327 H -0.44 0.03 -0.24 -0.55 8.46 7.26 1i2bA1 ARG 327 HA -1.26 0.12 0.81 -0.75 4.34 3.26 1i2bA1 ARG 327 HB2 -0.59 -0.03 -0.11 -0.04 1.90 1.13 1i2bA1 ARG 327 HB3 -1.42 0.05 -0.00 -0.04 1.80 0.39 1i2bA1 ARG 327 HG2 -2.40 0.06 -0.09 -0.04 1.67 -0.80 1i2bA1 ARG 327 HG3 -0.66 -0.01 -0.00 -0.04 1.67 0.95 1i2bA1 ARG 327 HD2 -0.29 -0.02 -0.03 -0.04 3.22 2.83 1i2bA1 ARG 327 HD3 -0.61 0.01 -0.03 -0.04 3.22 2.55 1i2bA1 VAL 328 H -0.78 0.22 0.14 -0.55 8.24 7.27 1i2bA1 VAL 328 HA -0.11 0.16 0.80 -0.75 4.13 4.23 1i2bA1 VAL 328 HB 0.14 0.00 0.20 -0.04 2.12 2.42 1i2bA1 VAL 328 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1i2bA1 VAL 328 HG23 0.08 0.00 -0.06 -0.04 0.95 0.93 1i2bA1 GLU 329 H -0.10 0.38 0.12 -0.55 8.60 8.45 1i2bA1 GLU 329 HA -0.07 0.11 0.48 -0.75 4.29 4.06 1i2bA1 GLU 329 HB2 -0.11 -0.01 0.07 -0.04 2.09 2.00 1i2bA1 GLU 329 HB3 -0.17 0.09 -0.29 -0.04 1.99 1.58 1i2bA1 GLU 329 HG2 -0.14 -0.03 -0.29 -0.04 2.34 1.84 1i2bA1 GLU 329 HG3 -0.06 0.10 -0.52 -0.04 2.34 1.82 1i2bA1 ALA 330 H -0.06 0.16 0.12 -0.55 8.40 8.07 1i2bA1 ALA 330 HA 0.02 0.08 0.58 -0.75 4.34 4.27 1i2bA1 ALA 330 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 1i2bA1 GLU 331 H 0.04 0.21 0.21 -0.55 8.60 8.51 1i2bA1 GLU 331 HA 0.06 0.13 0.75 -0.75 4.29 4.47 1i2bA1 GLU 331 HB2 0.02 0.11 0.17 -0.04 2.09 2.34 1i2bA1 GLU 331 HB3 0.02 -0.19 0.24 -0.04 1.99 2.01 1i2bA1 GLU 331 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1i2bA1 GLU 331 HG3 -0.00 0.17 -0.17 -0.04 2.34 2.29 1i2bA1 GLU 332 H 0.10 0.22 -0.17 -0.55 8.60 8.20 1i2bA1 GLU 332 HA -0.04 0.12 0.56 -0.75 4.29 4.17 1i2bA1 GLU 332 HB2 0.01 0.01 -0.12 -0.04 2.09 1.95 1i2bA1 GLU 332 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 1i2bA1 GLU 332 HG2 0.02 0.03 -0.17 -0.04 2.34 2.17 1i2bA1 GLU 332 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 1i2bA1 HIS 333 H -0.25 0.33 0.06 -0.55 8.41 8.01 1i2bA1 HIS 333 HA 0.08 0.08 0.55 -0.75 4.63 4.59 1i2bA1 HIS 333 HB2 0.10 0.17 0.08 -0.04 3.26 3.58 1i2bA1 HIS 333 HB3 0.04 -0.03 -0.26 -0.04 3.20 2.91 1i2bA1 HIS 333 HD2 -0.03 0.02 -0.41 -0.04 6.97 6.50 1i2bA1 HIS 333 HE1 -0.50 0.11 0.01 -0.04 7.75 7.34 1i2bA1 TYR 334 H 0.33 0.15 0.10 -0.55 8.29 8.32 1i2bA1 TYR 334 HA 0.07 0.03 0.46 -0.75 4.56 4.37 1i2bA1 TYR 334 HB2 0.07 -0.02 0.07 -0.04 3.06 3.14 1i2bA1 TYR 334 HB3 0.11 0.12 0.06 -0.04 2.98 3.23 1i2bA1 TYR 334 HD2 0.05 0.10 -0.23 -0.04 7.15 7.03 1i2bA1 TYR 334 HE2 0.01 -0.03 -0.31 -0.04 6.85 6.49 1i2bA1 TYR 335 H -0.55 0.17 0.02 -0.55 8.29 7.37 1i2bA1 TYR 335 HA -0.11 0.14 0.42 -0.75 4.56 4.27 1i2bA1 TYR 335 HB2 0.07 0.11 -0.37 -0.04 3.06 2.83 1i2bA1 TYR 335 HB3 -0.11 -0.08 0.00 -0.04 2.98 2.75 1i2bA1 TYR 335 HD2 -0.00 0.05 -0.08 -0.04 7.15 7.08 1i2bA1 TYR 335 HE2 -0.17 0.05 -0.05 -0.04 6.85 6.64 1i2bA1 ASN 336 H -0.45 0.27 -0.13 -0.55 8.53 7.67 1i2bA1 ASN 336 HA -0.17 0.14 0.65 -0.75 4.76 4.62 1i2bA1 ASN 336 HB2 -0.38 0.04 -0.17 -0.04 2.88 2.33 1i2bA1 ASN 336 HB3 -0.07 -0.04 0.09 -0.04 2.79 2.73 1i2bA1 ASN 336 HD21 0.04 0.02 -0.04 -0.04 7.03 7.00 1i2bA1 ASN 336 HD22 0.11 -0.03 -0.01 -0.04 7.74 7.77 1i2bA1 ALA 337 H -0.21 0.15 -0.02 -0.55 8.40 7.77 1i2bA1 ALA 337 HA -0.21 0.17 0.93 -0.75 4.34 4.47 1i2bA1 ALA 337 HB3 -0.17 0.01 0.01 -0.04 1.41 1.21 1i2bA1 LYS 338 H -0.07 0.82 0.34 -0.55 8.42 8.96 1i2bA1 LYS 338 HA 0.04 0.06 0.50 -0.75 4.32 4.16 1i2bA1 LYS 338 HB2 -0.02 0.06 0.12 -0.04 1.87 1.99 1i2bA1 LYS 338 HB3 -0.04 -0.04 0.23 -0.04 1.79 1.89 1i2bA1 HIS 339 H -0.18 0.20 0.05 -0.55 8.41 7.93 1i2bA1 HIS 339 HA -0.16 -0.04 0.66 -0.75 4.63 4.34 1i2bA1 HIS 339 HB2 -0.49 0.06 0.16 -0.04 3.26 2.95 1i2bA1 HIS 339 HB3 -0.67 0.08 -0.13 -0.04 3.20 2.43 1i2bA1 HIS 339 HD2 -0.33 0.03 0.14 -0.04 6.97 6.76 1i2bA1 HIS 339 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.70 1i2bA1 THR 340 H -0.10 -0.02 0.22 -0.55 8.28 7.83 1i2bA1 THR 340 HA -0.18 0.26 0.97 -0.75 4.39 4.68 1i2bA1 THR 340 HB -0.11 0.07 0.09 -0.04 4.32 4.34 1i2bA1 THR 340 HG23 -0.17 -0.01 -0.14 -0.04 1.22 0.86 1i2bA1 LYS 341 H -0.13 -0.03 0.22 -0.55 8.42 7.93 1i2bA1 LYS 341 HA -0.18 0.17 0.42 -0.75 4.32 3.97 1i2bA1 LYS 341 HB2 -0.32 -0.12 0.19 -0.04 1.87 1.57 1i2bA1 LYS 341 HB3 -0.66 0.14 0.01 -0.04 1.79 1.23 1i2bA1 LYS 341 HG2 -0.02 0.08 0.09 -0.04 1.46 1.57 1i2bA1 LYS 341 HG3 -0.02 -0.16 0.17 -0.04 1.46 1.42 1i2bA1 LYS 341 HD2 0.31 0.07 0.25 -0.04 1.69 2.27 1i2bA1 LYS 341 HD3 0.38 0.03 0.06 -0.04 1.68 2.10 1i2bA1 LYS 341 HE2 0.12 -0.01 0.09 -0.04 2.99 3.16 1i2bA1 LYS 341 HE3 0.11 -0.14 0.16 -0.04 2.99 3.08 1i2bA1 LEU 342 H -0.30 0.04 -0.16 -0.55 8.37 7.41 1i2bA1 LEU 342 HA -0.36 0.21 0.39 -0.75 4.35 3.84 1i2bA1 LEU 342 HB2 -0.14 -0.02 -0.01 -0.04 1.64 1.42 1i2bA1 LEU 342 HB3 -0.11 0.03 -0.11 -0.04 1.64 1.41 1i2bA1 LEU 342 HG -0.36 -0.07 -0.12 -0.04 1.64 1.05 1i2bA1 LEU 342 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 1i2bA1 LEU 342 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.78 1i2bA1 MET 343 H -0.14 0.03 -0.33 -0.55 8.47 7.48 1i2bA1 MET 343 HA -0.07 0.08 0.46 -0.75 4.52 4.23 1i2bA1 MET 343 HB2 -0.11 0.04 0.17 -0.04 2.15 2.21 1i2bA1 MET 343 HB3 -0.07 0.06 0.05 -0.04 2.03 2.03 1i2bA1 MET 343 HG2 -0.07 -0.10 0.03 -0.04 2.63 2.45 1i2bA1 MET 343 HG3 -0.07 0.05 0.10 -0.04 2.56 2.60 1i2bA1 MET 343 HE3 0.02 -0.00 0.06 -0.04 2.10 2.13 1i2bA1 GLU 344 H -0.13 0.51 -0.18 -0.55 8.60 8.25 1i2bA1 GLU 344 HA -0.06 0.05 0.44 -0.75 4.29 3.96 1i2bA1 GLU 344 HB2 -0.11 0.11 0.12 -0.04 2.09 2.16 1i2bA1 GLU 344 HB3 -0.06 -0.00 0.07 -0.04 1.99 1.95 1i2bA1 LEU 345 H -0.12 0.17 -0.59 -0.55 8.37 7.27 1i2bA1 LEU 345 HA -0.04 0.16 0.69 -0.75 4.35 4.41 1i2bA1 LEU 345 HB2 -0.13 -0.03 0.08 -0.04 1.64 1.52 1i2bA1 LEU 345 HB3 -0.03 0.01 0.11 -0.04 1.64 1.69 1i2bA1 LEU 345 HG -0.14 0.03 -0.05 -0.04 1.64 1.44 1i2bA1 LEU 345 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1i2bA1 LEU 345 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1i2bA1 GLY 346 H -0.05 0.35 -0.47 -0.55 8.43 7.71 1i2bA1 GLY 346 HA2 -0.03 0.02 0.21 -0.51 4.01 3.70 1i2bA1 GLY 346 HA3 -0.01 0.16 0.70 -0.51 4.01 4.34 1i2bA1 LEU 347 H -0.06 0.33 0.05 -0.55 8.37 8.14 1i2bA1 LEU 347 HA -0.03 0.01 0.29 -0.75 4.35 3.87 1i2bA1 LEU 347 HB2 -0.05 0.02 -0.19 -0.04 1.64 1.38 1i2bA1 LEU 347 HB3 -0.06 -0.08 -0.21 -0.04 1.64 1.24 1i2bA1 LEU 347 HG -0.07 0.02 -0.45 -0.04 1.64 1.10 1i2bA1 LEU 347 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.64 1i2bA1 LEU 347 HD23 -0.04 -0.04 -0.17 -0.04 0.89 0.60 1i2bA1 GLU 348 H -0.04 0.14 0.05 -0.55 8.60 8.20 1i2bA1 GLU 348 HA -0.09 0.18 0.76 -0.75 4.29 4.38 1i2bA1 GLU 348 HB2 -0.07 -0.07 0.20 -0.04 2.09 2.11 1i2bA1 GLU 348 HB3 -0.11 -0.01 0.08 -0.04 1.99 1.91 1i2bA1 GLU 348 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.20 1i2bA1 GLU 348 HG3 -0.03 0.27 -0.10 -0.04 2.34 2.44 1i2bA1 PRO 349 HA -0.12 -0.03 0.40 -0.51 4.44 4.18 1i2bA1 PRO 349 HB2 -0.74 -0.06 -0.12 -0.04 2.28 1.32 1i2bA1 PRO 349 HB3 -0.22 0.01 -0.02 -0.04 2.02 1.75 1i2bA1 PRO 349 HG2 -0.69 0.01 0.03 -0.04 2.03 1.34 1i2bA1 PRO 349 HG3 -0.24 0.08 0.02 -0.04 2.03 1.86 1i2bA1 PRO 349 HD2 -0.13 0.18 0.17 -0.04 3.68 3.86 1i2bA1 PRO 349 HD3 -0.11 0.21 -0.28 -0.04 3.65 3.42 1i2bA1 HIS 350 H 0.04 0.06 0.03 -0.55 8.41 7.99 1i2bA1 HIS 350 HA -0.07 0.24 0.77 -0.75 4.63 4.82 1i2bA1 HIS 350 HB2 -0.03 -0.20 0.20 -0.04 3.26 3.20 1i2bA1 HIS 350 HB3 0.02 0.03 0.07 -0.04 3.20 3.27 1i2bA1 HIS 350 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.90 1i2bA1 HIS 350 HE1 -0.07 0.08 -0.07 -0.04 7.75 7.65 1i2bA1 TYR 351 H -0.09 0.28 -0.13 -0.55 8.29 7.80 1i2bA1 TYR 351 HA 0.20 -0.04 0.38 -0.75 4.56 4.35 1i2bA1 TYR 351 HB2 0.09 0.03 0.00 -0.04 3.06 3.14 1i2bA1 TYR 351 HB3 0.13 0.05 0.01 -0.04 2.98 3.13 1i2bA1 TYR 351 HD2 0.09 -0.04 -0.04 -0.04 7.15 7.11 1i2bA1 TYR 351 HE2 0.05 0.12 0.03 -0.04 6.85 7.01 1i2bA1 LEU 352 H 0.41 0.07 0.11 -0.55 8.37 8.41 1i2bA1 LEU 352 HA 0.16 -0.04 0.38 -0.75 4.35 4.10 1i2bA1 LEU 352 HB2 0.10 -0.04 0.08 -0.04 1.64 1.74 1i2bA1 LEU 352 HB3 0.16 0.04 0.07 -0.04 1.64 1.87 1i2bA1 LEU 352 HG -0.16 0.06 -0.19 -0.04 1.64 1.31 1i2bA1 LEU 352 HD13 -0.44 -0.03 -0.01 -0.04 0.93 0.40 1i2bA1 LEU 352 HD23 -0.69 0.00 -0.07 -0.04 0.89 0.09 1i2bA1 SER 353 H 0.07 0.03 0.23 -0.55 8.46 8.25 1i2bA1 SER 353 HA 0.06 0.30 0.87 -0.75 4.49 4.97 1i2bA1 SER 353 HB2 0.06 -0.07 0.16 -0.04 3.95 4.06 1i2bA1 SER 353 HB3 0.11 0.25 -0.10 -0.04 3.93 4.14 1i2bA1 ASP 354 H 0.03 0.26 0.17 -0.55 8.40 8.32 1i2bA1 ASP 354 HA -0.00 0.12 0.45 -0.75 4.63 4.45 1i2bA1 ASP 354 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 1i2bA1 ASP 354 HB3 0.01 0.10 0.05 -0.04 2.70 2.82 1i2bA1 SER 355 H 0.04 0.09 -0.09 -0.55 8.46 7.96 1i2bA1 SER 355 HA 0.03 0.16 0.38 -0.75 4.49 4.31 1i2bA1 SER 355 HB2 0.04 0.07 0.08 -0.04 3.95 4.10 1i2bA1 SER 355 HB3 0.05 -0.05 0.04 -0.04 3.93 3.94 1i2bA1 LEU 356 H 0.05 0.05 -0.30 -0.55 8.37 7.62 1i2bA1 LEU 356 HA 0.05 0.10 0.44 -0.75 4.35 4.19 1i2bA1 LEU 356 HB2 0.10 0.05 0.10 -0.04 1.64 1.85 1i2bA1 LEU 356 HB3 0.05 0.01 0.16 -0.04 1.64 1.82 1i2bA1 LEU 356 HG 0.27 0.00 -0.02 -0.04 1.64 1.84 1i2bA1 LEU 356 HD13 0.06 -0.01 -0.30 -0.04 0.93 0.63 1i2bA1 LEU 356 HD23 0.10 -0.00 0.05 -0.04 0.89 0.99 1i2bA1 LEU 357 H 0.00 0.47 -0.08 -0.55 8.37 8.22 1i2bA1 LEU 357 HA -0.01 -0.03 0.38 -0.75 4.35 3.94 1i2bA1 LEU 357 HB2 -0.02 0.10 0.14 -0.04 1.64 1.82 1i2bA1 LEU 357 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 1i2bA1 LEU 357 HG -0.09 0.01 0.03 -0.04 1.64 1.54 1i2bA1 LEU 357 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.64 1i2bA1 LEU 357 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.63 1i2bA1 ASP 358 H 0.02 0.60 -0.19 -0.55 8.40 8.28 1i2bA1 ASP 358 HA 0.02 0.09 0.39 -0.75 4.63 4.37 1i2bA1 ASP 358 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1i2bA1 ASP 358 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 1i2bA1 SER 359 H 0.04 0.50 -0.17 -0.55 8.46 8.29 1i2bA1 SER 359 HA 0.07 0.07 0.43 -0.75 4.49 4.31 1i2bA1 SER 359 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 1i2bA1 SER 359 HB3 0.04 0.03 0.23 -0.04 3.93 4.19 1i2bA1 LEU 360 H 0.06 0.69 -0.01 -0.55 8.37 8.55 1i2bA1 LEU 360 HA 0.10 -0.01 0.44 -0.75 4.35 4.12 1i2bA1 LEU 360 HB2 0.05 -0.03 0.11 -0.04 1.64 1.73 1i2bA1 LEU 360 HB3 0.05 0.09 0.09 -0.04 1.64 1.83 1i2bA1 LEU 360 HG 0.09 0.08 -0.11 -0.04 1.64 1.67 1i2bA1 LEU 360 HD13 0.05 -0.03 0.03 -0.04 0.93 0.94 1i2bA1 LEU 360 HD23 0.08 -0.04 -0.04 -0.04 0.89 0.86 1i2bA1 LEU 361 H 0.06 0.67 -0.15 -0.55 8.37 8.41 1i2bA1 LEU 361 HA 0.07 0.03 0.44 -0.75 4.35 4.14 1i2bA1 LEU 361 HB2 0.04 0.13 0.16 -0.04 1.64 1.94 1i2bA1 LEU 361 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 1i2bA1 LEU 361 HG 0.03 -0.09 0.06 -0.04 1.64 1.59 1i2bA1 LEU 361 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 1i2bA1 LEU 361 HD23 0.03 0.01 0.04 -0.04 0.89 0.92 1i2bA1 ASN 362 H 0.08 0.58 -0.12 -0.55 8.53 8.53 1i2bA1 ASN 362 HA 0.05 0.07 0.43 -0.75 4.76 4.55 1i2bA1 ASN 362 HB2 0.09 0.08 0.17 -0.04 2.88 3.17 1i2bA1 ASN 362 HB3 0.07 -0.04 0.02 -0.04 2.79 2.79 1i2bA1 ASN 362 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 1i2bA1 ASN 362 HD22 0.05 -0.01 -0.11 -0.04 7.74 7.63 1i2bA1 PHE 363 H 0.26 0.35 -0.41 -0.55 8.34 8.00 1i2bA1 PHE 363 HA 0.15 0.04 0.42 -0.75 4.62 4.47 1i2bA1 PHE 363 HB2 0.09 0.09 0.12 -0.04 3.15 3.42 1i2bA1 PHE 363 HB3 0.09 0.11 0.13 -0.04 3.06 3.35 1i2bA1 PHE 363 HD2 0.11 0.02 -0.11 -0.04 7.28 7.26 1i2bA1 PHE 363 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1i2bA1 PHE 363 HZ -0.17 0.05 -0.07 -0.04 7.32 7.09 1i2bA1 ALA 364 H 0.22 0.48 -0.13 -0.55 8.40 8.42 1i2bA1 ALA 364 HA 0.10 -0.03 0.33 -0.75 4.34 3.99 1i2bA1 ALA 364 HB3 0.08 0.02 0.03 -0.04 1.41 1.51 1i2bA1 VAL 365 H 0.05 0.53 -0.17 -0.55 8.24 8.10 1i2bA1 VAL 365 HA -0.01 0.08 0.41 -0.75 4.13 3.86 1i2bA1 VAL 365 HB 0.00 0.05 0.16 -0.04 2.12 2.29 1i2bA1 VAL 365 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.83 1i2bA1 VAL 365 HG23 0.01 0.08 0.06 -0.04 0.95 1.05 1i2bA1 GLN 366 H -0.05 0.48 -0.26 -0.55 8.47 8.09 1i2bA1 GLN 366 HA -0.20 -0.01 0.40 -0.75 4.36 3.80 1i2bA1 GLN 366 HB2 -0.15 0.09 0.18 -0.04 2.15 2.24 1i2bA1 GLN 366 HB3 -0.35 0.15 0.16 -0.04 2.02 1.94 1i2bA1 GLN 366 HG2 -0.86 -0.01 -0.09 -0.04 2.40 1.40 1i2bA1 GLN 366 HG3 -0.30 -0.04 0.06 -0.04 2.39 2.07 1i2bA1 GLN 366 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 1i2bA1 GLN 366 HE22 -0.78 0.00 -0.04 -0.04 7.69 6.84 1i2bA1 PHE 367 H 0.02 0.39 -0.29 -0.55 8.34 7.91 1i2bA1 PHE 367 HA -0.12 0.15 0.89 -0.75 4.62 4.79 1i2bA1 PHE 367 HB2 -0.20 0.01 -0.00 -0.04 3.15 2.91 1i2bA1 PHE 367 HB3 -0.12 0.04 0.17 -0.04 3.06 3.11 1i2bA1 PHE 367 HD2 -0.46 0.19 0.03 -0.04 7.28 7.00 1i2bA1 PHE 367 HE2 -0.58 -0.04 -0.01 -0.04 7.38 6.72 1i2bA1 PHE 367 HZ -0.09 -0.03 -0.02 -0.04 7.32 7.13 1i2bA1 LYS 368 H -0.04 0.48 -0.40 -0.55 8.42 7.90 1i2bA1 LYS 368 HA -0.04 -0.00 0.35 -0.75 4.32 3.88 1i2bA1 LYS 368 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.79 1i2bA1 LYS 368 HB3 -0.03 0.05 0.15 -0.04 1.79 1.92 1i2bA1 LYS 368 HG2 -0.05 0.17 0.11 -0.04 1.46 1.65 1i2bA1 LYS 368 HG3 -0.03 -0.09 -0.12 -0.04 1.46 1.17 1i2bA1 LYS 368 HD2 -0.03 0.02 0.11 -0.04 1.69 1.75 1i2bA1 LYS 368 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.56 1i2bA1 LYS 368 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.83 1i2bA1 LYS 368 HE3 -0.02 0.07 0.03 -0.04 2.99 3.03 1i2bA1 ASP 369 H -0.03 0.13 -0.36 -0.55 8.40 7.59 1i2bA1 ASP 369 HA -0.01 0.09 0.42 -0.75 4.63 4.37 1i2bA1 ARG 370 H 0.03 0.52 -0.28 -0.55 8.46 8.18 1i2bA1 ARG 370 HA 0.04 0.07 0.60 -0.75 4.34 4.29 1i2bA1 ARG 370 HB2 0.08 0.22 0.16 -0.04 1.90 2.33 1i2bA1 ARG 370 HB3 0.07 -0.02 0.13 -0.04 1.80 1.93 1i2bA1 ARG 370 HG2 0.07 -0.06 0.01 -0.04 1.67 1.65 1i2bA1 ARG 370 HG3 0.08 -0.09 -0.03 -0.04 1.67 1.60 1i2bA1 ARG 370 HD2 0.15 -0.10 0.04 -0.04 3.22 3.26 1i2bA1 ARG 370 HD3 0.32 0.00 0.11 -0.04 3.22 3.61 1i2bA1 VAL 371 H -0.05 0.41 -0.35 -0.55 8.24 7.70 1i2bA1 VAL 371 HA -0.21 -0.02 0.48 -0.75 4.13 3.63 1i2bA1 VAL 371 HB -0.12 0.19 0.13 -0.04 2.12 2.29 1i2bA1 VAL 371 HG13 -0.36 -0.06 -0.32 -0.04 0.97 0.20 1i2bA1 VAL 371 HG23 -0.34 0.00 -0.02 -0.04 0.95 0.55 1i2bA1 ASP 372 H 0.26 0.15 0.13 -0.55 8.40 8.39 1i2bA1 ASP 372 HA 0.08 0.16 0.70 -0.75 4.63 4.81 1i2bA1 ASP 372 HB2 0.12 0.14 0.09 -0.04 2.71 3.03 1i2bA1 ASP 372 HB3 0.20 -0.07 0.24 -0.04 2.70 3.04 1i2bA1 THR 373 H 0.06 0.36 0.08 -0.55 8.28 8.23 1i2bA1 THR 373 HA 0.08 0.06 0.30 -0.75 4.39 4.07 1i2bA1 THR 373 HB 0.13 -0.00 0.06 -0.04 4.32 4.47 1i2bA1 THR 373 HG23 0.05 0.06 -0.01 -0.04 1.22 1.28 1i2bA1 LYS 374 H 0.08 0.09 -0.39 -0.55 8.42 7.65 1i2bA1 LYS 374 HA 0.07 0.09 0.43 -0.75 4.32 4.16 1i2bA1 LYS 374 HB2 0.06 0.03 -0.00 -0.04 1.87 1.92 1i2bA1 LYS 374 HB3 0.05 0.05 0.07 -0.04 1.79 1.92 1i2bA1 LYS 374 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 1i2bA1 LYS 374 HG3 0.05 -0.06 0.03 -0.04 1.46 1.44 1i2bA1 LYS 374 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 1i2bA1 LYS 374 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1i2bA1 LYS 374 HE2 0.04 0.04 -0.00 -0.04 2.99 3.03 1i2bA1 LYS 374 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1i2bA1 GLN 375 H 0.11 0.43 -0.32 -0.55 8.47 8.15 1i2bA1 GLN 375 HA 0.05 0.24 0.76 -0.75 4.36 4.65 1i2bA1 GLN 375 HB2 0.09 0.15 0.12 -0.04 2.15 2.48 1i2bA1 GLN 375 HB3 -0.01 -0.28 0.20 -0.04 2.02 1.89 1i2bA1 GLN 375 HG2 0.05 0.00 -0.03 -0.04 2.40 2.39 1i2bA1 GLN 375 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 1i2bA1 GLN 375 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 1i2bA1 GLN 375 HE22 0.04 0.00 -0.10 -0.04 7.69 7.59 1i2bA1 ILE 376 H 0.07 0.38 -0.36 -0.55 8.25 7.80 1i2bA1 ILE 376 HA 0.07 0.07 0.48 -0.75 4.18 4.04 1i2bA1 ILE 376 HB -0.12 0.13 0.12 -0.04 1.89 1.98 1i2bA1 ILE 376 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.42 1i2bA1 ILE 376 HG13 0.09 -0.04 -0.03 -0.04 1.21 1.18 1i2bA1 ILE 376 HG23 -0.47 -0.01 -0.16 -0.04 0.93 0.25 1i2bA1 ILE 376 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 1i2bA1 MET 377 H 0.06 0.15 -0.08 -0.55 8.47 8.05 1i2bA1 MET 377 HA 0.10 0.09 0.51 -0.75 4.52 4.47 1i2bA1 MET 377 HB2 0.07 0.02 0.04 -0.04 2.15 2.23 1i2bA1 MET 377 HB3 0.07 0.08 -0.03 -0.04 2.03 2.10 1i2bA1 MET 377 HG2 0.18 -0.03 -0.01 -0.04 2.63 2.73 1i2bA1 MET 377 HG3 0.13 0.00 -0.01 -0.04 2.56 2.64 1i2bA1 MET 377 HE3 0.08 0.00 -0.03 -0.04 2.10 2.11 1i2bA1 PRO 378 HA 0.04 -0.01 0.52 -0.51 4.44 4.49 1i2bA1 PRO 378 HB2 -0.09 -0.02 0.03 -0.04 2.28 2.15 1i2bA1 PRO 378 HB3 0.04 0.05 0.14 -0.04 2.02 2.20 1i2bA1 PRO 378 HG2 -0.15 0.06 0.10 -0.04 2.03 2.00 1i2bA1 PRO 378 HG3 -0.51 -0.01 0.07 -0.04 2.03 1.55 1i2bA1 PRO 378 HD2 0.07 0.07 0.20 -0.04 3.68 3.97 1i2bA1 PRO 378 HD3 0.20 0.18 0.21 -0.04 3.65 4.20 1i2bA1 SER 379 H 0.03 0.06 0.14 -0.55 8.46 8.14 1i2bA1 SER 379 HA 0.01 0.24 0.83 -0.75 4.49 4.81 1i2bA1 SER 379 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 1i2bA1 SER 379 HB3 0.02 0.11 -0.09 -0.04 3.93 3.92 1i2bA1 VAL 380 H 0.05 0.06 -0.01 -0.55 8.24 7.79 1i2bA1 VAL 380 HA 0.04 0.24 0.94 -0.75 4.13 4.58 1i2bA1 VAL 380 HB 0.15 -0.08 0.09 -0.04 2.12 2.24 1i2bA1 VAL 380 HG13 -0.01 0.07 -0.30 -0.04 0.97 0.69 1i2bA1 VAL 380 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 1i2bA1 SER 381 H 0.07 0.23 0.07 -0.55 8.46 8.29 1i2bA1 SER 381 HA 0.19 0.23 0.80 -0.75 4.49 4.96 1i2bA1 SER 381 HB2 0.05 0.11 0.02 -0.04 3.95 4.09 1i2bA1 SER 381 HB3 0.06 0.03 0.11 -0.04 3.93 4.08 1i2bA1 TRP 382 H 0.50 0.78 0.36 -0.55 7.97 9.05 1i2bA1 TRP 382 HA -0.01 0.07 0.47 -0.75 4.62 4.39 1i2bA1 TRP 382 HB2 -0.03 0.14 0.30 -0.04 3.23 3.60 1i2bA1 TRP 382 HB3 -0.04 0.02 0.01 -0.04 3.23 3.18 1i2bA1 TRP 382 HD1 -0.07 0.06 0.13 -0.04 7.22 7.29 1i2bA1 TRP 382 HE1 -0.04 0.59 0.31 -0.04 10.20 11.02 1i2bA1 TRP 382 HE3 -0.03 0.07 -0.17 -0.04 7.59 7.43 1i2bA1 TRP 382 HZ2 0.06 -0.10 -0.04 -0.04 7.44 7.32 1i2bA1 TRP 382 HZ3 -0.02 0.09 -0.08 -0.04 7.13 7.08 1i2bA1 TRP 382 HH2 0.03 -0.09 -0.19 -0.04 7.19 6.90 1i2bA1 LYS 383 H 0.19 0.09 -0.07 -0.55 8.42 8.08 1i2bA1 LYS 383 HA 0.09 0.17 0.63 -0.75 4.32 4.46 1i2bA1 LYS 383 HB2 0.06 -0.01 0.04 -0.04 1.87 1.92 1i2bA1 LYS 383 HB3 0.05 0.04 0.01 -0.04 1.79 1.85 1i2bA1 LYS 383 HG2 0.08 0.02 -0.03 -0.04 1.46 1.49 1i2bA1 LYS 383 HG3 0.11 -0.06 -0.03 -0.04 1.46 1.44 1i2bA1 LYS 384 H 0.07 0.00 -0.19 -0.55 8.42 7.76 1i2bA1 LYS 384 HA 0.03 0.18 0.64 -0.75 4.32 4.41 1i2bA1 LYS 384 HB2 0.03 -0.03 0.05 -0.04 1.87 1.89 1i2bA1 LYS 384 HB3 0.02 0.02 0.14 -0.04 1.79 1.92 1i2bA1 ILE 385 H 0.04 0.13 -0.54 -0.55 8.25 7.32 1i2bA1 ILE 385 HA -0.01 0.06 0.39 -0.75 4.18 3.87 1i2bA1 ILE 385 HB -0.03 0.20 0.11 -0.04 1.89 2.13 1i2bA1 ILE 385 HG12 -0.02 -0.03 -0.32 -0.04 1.49 1.08 1i2bA1 ILE 385 HG13 -0.05 0.12 -0.41 -0.04 1.21 0.83 1i2bA1 ILE 385 HG23 0.04 -0.03 -0.05 -0.04 0.93 0.86 1i2bA1 ILE 385 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.63 1i2bA1 GLY 386 H -0.02 0.18 0.26 -0.55 8.43 8.30 1i2bA1 GLY 386 HA2 -0.01 0.25 0.94 -0.51 4.01 4.69 1i2bA1 GLY 386 HA3 -0.01 -0.00 0.42 -0.51 4.01 3.91 1i2bA1 VAL 387 H -0.02 0.16 0.22 -0.55 8.24 8.05 1i2bA1 VAL 387 HA -0.04 -0.01 0.90 -0.75 4.13 4.23 1i2bA1 VAL 387 HB -0.03 -0.01 0.11 -0.04 2.12 2.15 1i2bA1 VAL 387 HG13 -0.02 0.02 0.00 -0.04 0.97 0.93 1i2bA1 VAL 387 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 1i2bA1 LYS 388 H -0.02 0.05 0.08 -0.55 8.42 7.97 1i2bA1 LYS 388 HA -0.02 0.05 0.51 -0.75 4.32 4.11 1i2bA1 LYS 388 HB2 -0.02 0.01 0.08 -0.04 1.87 1.89 1i2bA1 LYS 388 HB3 -0.02 0.13 -0.01 -0.04 1.79 1.85 1i2bA1 THR 389 H -0.03 0.11 0.19 -0.55 8.28 8.01 1i2bA1 THR 389 HA -0.05 -0.08 0.45 -0.75 4.39 3.96 1i2bA1 THR 389 HB -0.02 0.02 0.15 -0.04 4.32 4.42 1i2bA1 THR 389 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.05 1i2bA1 LYS 390 H -0.07 0.02 0.14 -0.55 8.42 7.96 1i2bA1 LYS 390 HA -0.03 0.15 0.64 -0.75 4.32 4.32 1i2bA1 SER 391 H -0.02 0.23 0.11 -0.55 8.46 8.23 1i2bA1 SER 391 HA -0.01 0.13 0.85 -0.75 4.49 4.71 1i2bA1 SER 391 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.04 1i2bA1 SER 391 HB3 0.00 0.10 0.03 -0.04 3.93 4.02 1i2bA1 MET 392 H 0.00 0.13 -0.02 -0.55 8.47 8.03 1i2bA1 MET 392 HA 0.00 0.09 0.52 -0.75 4.52 4.38 1i2bA1 MET 392 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 1i2bA1 MET 392 HB3 0.01 0.05 0.08 -0.04 2.03 2.14