============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. TYR 1 0.840 77.363 -10.778 -80.055 -99.200 -91.000 TYR 2 0.840 83.123 -6.329 -83.338 -99.200 -91.000 TYR 4 0.840 80.975 -2.869 -80.597 -99.200 -91.000 HIS 6 0.900 86.541 -10.385 -74.337 -99.200 -91.000 TRP 21 1.040 77.877 11.858 -97.917 -99.200 -91.000 TRP6 21 1.020 77.595 9.509 -97.892 -99.200 -91.000 TYR 27 0.840 82.173 21.494 -87.243 -99.200 -91.000 PHE 33 1.000 74.724 25.270 -93.935 -99.200 -91.000 PHE 36 1.000 71.319 29.126 -98.411 -99.200 -91.000 TYR 51 0.840 62.756 22.774 -90.013 -99.200 -91.000 HIS 52 0.900 65.549 27.159 -89.702 -99.200 -91.000 PHE 53 1.000 71.098 23.593 -98.169 -99.200 -91.000 TYR 56 0.840 66.518 30.497 -94.478 -99.200 -91.000 HIS 69 0.900 77.135 17.673 -98.930 -99.200 -91.000 TRP 70 1.040 72.972 14.206 -99.526 -99.200 -91.000 TRP6 70 1.020 70.701 14.410-100.169 -99.200 -91.000 PHE 73 1.000 82.003 16.555 -97.197 -99.200 -91.000 TYR 74 0.840 82.871 11.425 -96.298 -99.200 -91.000 PHE 79 1.000 83.017 4.944 -96.921 -99.200 -91.000 PHE 87 1.000 91.594 6.280 -89.576 -99.200 -91.000 TYR 96 0.840 62.873 13.674 -88.554 -99.200 -91.000 TRP 97 1.040 66.531 14.978 -92.930 -99.200 -91.000 TRP6 97 1.020 67.527 15.617 -90.881 -99.200 -91.000 PHE 99 1.000 66.177 5.970 -93.334 -99.200 -91.000 TYR 107 0.840 64.810 18.214 -91.979 -99.200 -91.000 TYR 115 0.840 73.630 9.834-102.690 -99.200 -91.000 TRP 122 1.040 80.949 3.157-102.207 -99.200 -91.000 TRP6 122 1.020 80.316 5.393-101.768 -99.200 -91.000 TRP 131 1.040 79.240 1.626 -84.419 -99.200 -91.000 TRP6 131 1.020 79.478 3.069 -82.561 -99.200 -91.000 HIS 135 0.900 74.917 12.838 -85.723 -99.200 -91.000 PHE 144 1.000 73.925 19.881 -78.777 -99.200 -91.000 TYR 153 0.840 66.699 22.600 -76.774 -99.200 -91.000 PHE 155 1.000 64.320 11.749 -78.654 -99.200 -91.000 TYR 170 0.840 63.156 1.423 -93.851 -99.200 -91.000 TYR 175 0.840 70.317 0.070 -93.210 -99.200 -91.000 TYR 180 0.840 72.214 -4.213 -95.198 -99.200 -91.000 TYR 207 0.840 64.299 6.696 -79.644 -99.200 -91.000 TYR 212 0.840 67.593 -5.774 -75.836 -99.200 -91.000 TYR 214 0.840 60.789 -3.426 -84.798 -99.200 -91.000 HIS 228 0.900 75.636 10.689 -76.650 -99.200 -91.000 PHE 231 1.000 75.670 15.474 -74.646 -99.200 -91.000 TYR 234 0.840 83.440 7.967 -68.042 -99.200 -91.000 TYR 236 0.840 71.841 8.002 -66.246 -99.200 -91.000 TRP 237 1.040 73.605 5.747 -70.018 -99.200 -91.000 TRP6 237 1.020 71.377 5.795 -70.803 -99.200 -91.000 PHE 240 1.000 67.880 1.630 -70.196 -99.200 -91.000 TYR 247 0.840 67.110 -5.680 -70.975 -99.200 -91.000 TRP 248 1.040 71.524 -11.150 -75.715 -99.200 -91.000 TRP6 248 1.020 71.872 -11.148 -78.051 -99.200 -91.000 HIS 254 0.900 80.608 6.824 -71.767 -99.200 -91.000 HIS 255 0.900 79.299 11.332 -79.133 -99.200 -91.000 HIS 256 0.900 84.943 10.849 -73.139 -99.200 -91.000 TYR 257 0.840 83.842 16.321 -79.269 -99.200 -91.000 PHE 260 1.000 82.280 21.558 -78.595 -99.200 -91.000 HIS 272 0.900 93.023 20.844 -72.734 -99.200 -91.000 TRP 279 1.040 87.463 12.269 -71.020 -99.200 -91.000 TRP6 279 1.020 88.225 13.413 -72.950 -99.200 -91.000 HIS 288 0.900 75.085 -1.410 -69.995 -99.200 -91.000 TRP 289 1.040 80.341 -5.615 -74.669 -99.200 -91.000 TRP6 289 1.020 79.060 -6.547 -76.423 -99.200 -91.000 PHE 295 1.000 89.468 10.616 -80.997 -99.200 -91.000 TRP 305 1.040 79.700 30.263 -89.360 -99.200 -91.000 TRP6 305 1.020 79.203 30.110 -91.667 -99.200 -91.000 PHE 311 1.000 75.222 31.608 -81.318 -99.200 -91.000 TYR 315 0.840 92.343 29.253 -77.177 -99.200 -91.000 TRP 319 1.040 79.753 30.949 -77.626 -99.200 -91.000 TRP6 319 1.020 78.783 30.880 -75.471 -99.200 -91.000 TYR 328 0.840 92.842 36.828 -75.843 -99.200 -91.000 TYR 340 0.840 99.703 32.479 -90.605 -99.200 -91.000 TRP 341 1.040 98.234 25.013 -86.264 -99.200 -91.000 TRP6 341 1.020 97.568 23.115 -85.016 -99.200 -91.000 TYR 352 0.840 93.323 16.643 -76.334 -99.200 -91.000 PHE 360 1.000 89.038 8.516 -76.251 -99.200 -91.000 TRP 366 1.040 90.845 5.098 -81.289 -99.200 -91.000 TRP6 366 1.020 91.144 5.677 -83.568 -99.200 -91.000 TRP 369 1.040 82.751 15.386 -85.919 -99.200 -91.000 TRP6 369 1.020 80.762 14.218 -86.455 -99.200 -91.000 TYR 371 0.840 89.084 10.091 -94.142 -99.200 -91.000 TRP 379 1.040 87.021 20.797 -84.851 -99.200 -91.000 TRP6 379 1.020 85.857 19.705 -83.118 -99.200 -91.000 PHE 386 1.000 100.331 16.715 -96.457 -99.200 -91.000 PHE 390 1.000 94.332 10.130 -85.773 -99.200 -91.000 TYR 399 0.840 105.307 13.801 -78.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4pA1 TYR 41 HA 0.28 0.04 0.21 -0.75 4.56 4.33 1h4pA1 TYR 41 HB2 0.24 0.01 0.04 -0.04 3.06 3.31 1h4pA1 TYR 41 HB3 0.13 -0.06 -0.04 -0.04 2.98 2.97 1h4pA1 TYR 41 HD2 0.32 0.13 -0.08 -0.04 7.15 7.48 1h4pA1 TYR 41 HE2 0.39 -0.06 -0.05 -0.04 6.85 7.09 1h4pA1 TYR 42 H -0.48 0.22 0.11 -0.55 8.29 7.59 1h4pA1 TYR 42 HA -0.30 0.09 0.58 -0.75 4.56 4.18 1h4pA1 TYR 42 HB2 -0.14 0.20 -0.11 -0.04 3.06 2.96 1h4pA1 TYR 42 HB3 -0.35 -0.02 0.03 -0.04 2.98 2.61 1h4pA1 TYR 42 HD2 -1.03 0.07 -0.13 -0.04 7.15 6.01 1h4pA1 TYR 42 HE2 -0.38 0.04 -0.04 -0.04 6.85 6.44 1h4pA1 ASP 43 H -0.97 0.21 0.05 -0.55 8.40 7.15 1h4pA1 ASP 43 HA -1.07 0.10 0.71 -0.75 4.63 3.63 1h4pA1 ASP 43 HB2 -0.10 0.06 0.05 -0.04 2.71 2.68 1h4pA1 ASP 43 HB3 -0.37 0.25 0.07 -0.04 2.70 2.60 1h4pA1 TYR 44 H -1.89 0.27 0.08 -0.55 8.29 6.20 1h4pA1 TYR 44 HA -0.24 0.12 0.34 -0.75 4.56 4.02 1h4pA1 TYR 44 HB2 -0.65 -0.05 0.05 -0.04 3.06 2.37 1h4pA1 TYR 44 HB3 -0.14 0.06 0.03 -0.04 2.98 2.88 1h4pA1 TYR 44 HD2 -0.03 0.04 -0.03 -0.04 7.15 7.09 1h4pA1 TYR 44 HE2 0.21 0.05 -0.08 -0.04 6.85 6.98 1h4pA1 ASP 45 H -0.91 0.02 -0.33 -0.55 8.40 6.63 1h4pA1 ASP 45 HA -0.19 0.19 0.82 -0.75 4.63 4.70 1h4pA1 ASP 45 HB2 0.14 -0.07 0.04 -0.04 2.71 2.78 1h4pA1 ASP 45 HB3 -0.09 0.06 0.03 -0.04 2.70 2.66 1h4pA1 HIS 46 H -0.29 0.18 -0.41 -0.55 8.41 7.34 1h4pA1 HIS 46 HA -0.11 0.17 0.55 -0.75 4.63 4.49 1h4pA1 HIS 46 HB2 -0.10 -0.09 0.10 -0.04 3.26 3.14 1h4pA1 HIS 46 HB3 -0.08 0.03 0.11 -0.04 3.20 3.22 1h4pA1 HIS 46 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 1h4pA1 HIS 46 HE1 0.09 -0.03 -0.06 -0.04 7.75 7.71 1h4pA1 GLY 47 H -0.21 0.13 -0.09 -0.55 8.43 7.71 1h4pA1 GLY 47 HA2 -0.95 -0.00 0.48 -0.51 4.01 3.03 1h4pA1 GLY 47 HA3 -0.26 0.04 0.31 -0.51 4.01 3.59 1h4pA1 SER 48 H -0.60 0.13 0.22 -0.55 8.46 7.66 1h4pA1 SER 48 HA -0.08 0.11 0.40 -0.75 4.49 4.17 1h4pA1 SER 48 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 1h4pA1 SER 48 HB3 -0.10 -0.01 0.17 -0.04 3.93 3.95 1h4pA1 LEU 49 H 0.14 -0.02 -0.47 -0.55 8.37 7.48 1h4pA1 LEU 49 HA 0.03 0.12 0.44 -0.75 4.35 4.18 1h4pA1 LEU 49 HB2 0.06 0.04 0.01 -0.04 1.64 1.70 1h4pA1 LEU 49 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 1h4pA1 LEU 49 HG 0.07 -0.10 -0.01 -0.04 1.64 1.57 1h4pA1 LEU 49 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.69 1h4pA1 LEU 49 HD23 -0.02 0.03 0.03 -0.04 0.89 0.88 1h4pA1 GLY 50 H -0.02 0.46 -0.34 -0.55 8.43 7.98 1h4pA1 GLY 50 HA2 -0.02 0.00 0.24 -0.51 4.01 3.73 1h4pA1 GLY 50 HA3 -0.01 0.06 0.40 -0.51 4.01 3.96 1h4pA1 GLU 51 H -0.02 0.17 -0.33 -0.55 8.60 7.88 1h4pA1 GLU 51 HA -0.02 0.09 0.49 -0.75 4.29 4.10 1h4pA1 GLU 51 HB2 -0.03 0.01 0.04 -0.04 2.09 2.07 1h4pA1 GLU 51 HB3 -0.02 0.06 -0.13 -0.04 1.99 1.85 1h4pA1 GLU 51 HG2 -0.03 0.05 -0.32 -0.04 2.34 2.01 1h4pA1 GLU 51 HG3 -0.06 0.10 -0.25 -0.04 2.34 2.09 1h4pA1 PRO 52 HA -0.04 0.08 0.46 -0.51 4.44 4.44 1h4pA1 PRO 52 HB2 -0.05 0.02 -0.10 -0.04 2.28 2.11 1h4pA1 PRO 52 HB3 0.01 0.03 -0.08 -0.04 2.02 1.94 1h4pA1 PRO 52 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.92 1h4pA1 PRO 52 HG3 0.06 0.08 0.03 -0.04 2.03 2.15 1h4pA1 PRO 52 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 1h4pA1 PRO 52 HD3 0.00 0.14 0.09 -0.04 3.65 3.84 1h4pA1 ILE 53 H -0.09 0.67 0.39 -0.55 8.25 8.67 1h4pA1 ILE 53 HA -0.25 0.04 0.44 -0.75 4.18 3.67 1h4pA1 ILE 53 HB -0.18 -0.08 0.04 -0.04 1.89 1.63 1h4pA1 ILE 53 HG12 0.05 0.21 0.14 -0.04 1.49 1.86 1h4pA1 ILE 53 HG13 0.15 -0.09 -0.10 -0.04 1.21 1.13 1h4pA1 ILE 53 HG23 -0.39 0.00 -0.25 -0.04 0.93 0.25 1h4pA1 ILE 53 HD13 -0.25 -0.00 -0.09 -0.04 0.88 0.49 1h4pA1 ARG 54 H -0.40 0.12 0.04 -0.55 8.46 7.66 1h4pA1 ARG 54 HA -2.40 0.12 0.74 -0.75 4.34 2.04 1h4pA1 ARG 54 HB2 -0.29 0.01 0.23 -0.04 1.90 1.80 1h4pA1 ARG 54 HB3 -0.39 -0.02 0.10 -0.04 1.80 1.45 1h4pA1 ARG 54 HG2 -0.47 -0.03 -0.07 -0.04 1.67 1.07 1h4pA1 ARG 54 HG3 -0.40 0.15 -0.55 -0.04 1.67 0.83 1h4pA1 ARG 54 HD2 -0.07 0.08 -0.05 -0.04 3.22 3.14 1h4pA1 ARG 54 HD3 0.10 -0.05 -0.06 -0.04 3.22 3.17 1h4pA1 GLY 55 H -0.48 0.73 0.24 -0.55 8.43 8.38 1h4pA1 GLY 55 HA2 -0.14 0.23 1.17 -0.51 4.01 4.77 1h4pA1 GLY 55 HA3 -0.26 -0.03 0.28 -0.51 4.01 3.49 1h4pA1 VAL 56 H -0.30 0.55 0.38 -0.55 8.24 8.33 1h4pA1 VAL 56 HA -0.19 0.18 0.91 -0.75 4.13 4.28 1h4pA1 VAL 56 HB -0.31 -0.09 0.06 -0.04 2.12 1.74 1h4pA1 VAL 56 HG13 -1.10 0.03 -0.17 -0.04 0.97 -0.31 1h4pA1 VAL 56 HG23 -0.61 0.02 -0.03 -0.04 0.95 0.29 1h4pA1 ASN 57 H -0.25 0.44 0.30 -0.55 8.53 8.47 1h4pA1 ASN 57 HA -0.20 0.20 0.92 -0.75 4.76 4.92 1h4pA1 ASN 57 HB2 -0.55 -0.34 0.43 -0.04 2.88 2.38 1h4pA1 ASN 57 HB3 -0.93 -0.06 0.07 -0.04 2.79 1.83 1h4pA1 ASN 57 HD21 0.24 0.56 -0.03 -0.04 7.03 7.77 1h4pA1 ASN 57 HD22 0.15 0.06 -0.59 -0.04 7.74 7.32 1h4pA1 ILE 58 H -0.22 0.79 0.34 -0.55 8.25 8.61 1h4pA1 ILE 58 HA -0.41 0.08 0.64 -0.75 4.18 3.73 1h4pA1 ILE 58 HB -0.10 -0.01 0.32 -0.04 1.89 2.06 1h4pA1 ILE 58 HG12 -0.26 0.08 0.01 -0.04 1.49 1.28 1h4pA1 ILE 58 HG13 -0.18 0.02 -0.07 -0.04 1.21 0.95 1h4pA1 ILE 58 HG23 -1.02 -0.01 0.04 -0.04 0.93 -0.11 1h4pA1 ILE 58 HD13 -0.63 0.00 -0.14 -0.04 0.88 0.07 1h4pA1 GLY 59 H -0.40 0.33 -0.21 -0.55 8.43 7.60 1h4pA1 GLY 59 HA2 -0.05 0.02 0.47 -0.51 4.01 3.94 1h4pA1 GLY 59 HA3 -0.57 0.02 0.29 -0.51 4.01 3.23 1h4pA1 GLY 60 H 0.30 0.15 0.18 -0.55 8.43 8.51 1h4pA1 GLY 60 HA2 0.23 0.18 0.39 -0.51 4.01 4.30 1h4pA1 GLY 60 HA3 0.22 0.03 0.43 -0.51 4.01 4.18 1h4pA1 TRP 61 H 0.48 0.13 -0.31 -0.55 7.97 7.72 1h4pA1 TRP 61 HA 0.51 0.20 0.60 -0.75 4.62 5.17 1h4pA1 TRP 61 HB2 0.35 0.07 -0.12 -0.04 3.23 3.48 1h4pA1 TRP 61 HB3 0.10 -0.05 0.15 -0.04 3.23 3.38 1h4pA1 TRP 61 HD1 0.19 -0.01 -0.04 -0.04 7.22 7.32 1h4pA1 TRP 61 HE1 0.11 0.49 0.21 -0.04 10.20 10.97 1h4pA1 TRP 61 HE3 -0.07 0.01 0.01 -0.04 7.59 7.50 1h4pA1 TRP 61 HZ2 0.25 0.13 0.00 -0.04 7.44 7.78 1h4pA1 TRP 61 HZ3 -0.05 0.00 -0.08 -0.04 7.13 6.96 1h4pA1 TRP 61 HH2 -0.11 0.11 -0.07 -0.04 7.19 7.07 1h4pA1 LEU 62 H 0.18 0.25 0.10 -0.55 8.37 8.35 1h4pA1 LEU 62 HA -0.20 0.16 0.55 -0.75 4.35 4.10 1h4pA1 LEU 62 HB2 -0.21 0.31 0.18 -0.04 1.64 1.88 1h4pA1 LEU 62 HB3 -0.47 -0.13 0.20 -0.04 1.64 1.19 1h4pA1 LEU 62 HG -0.75 0.02 0.03 -0.04 1.64 0.90 1h4pA1 LEU 62 HD13 -0.55 0.01 -0.02 -0.04 0.93 0.32 1h4pA1 LEU 62 HD23 -1.76 0.00 -0.10 -0.04 0.89 -1.02 1h4pA1 LEU 63 H 0.24 0.13 -0.64 -0.55 8.37 7.56 1h4pA1 LEU 63 HA 0.42 0.06 0.53 -0.75 4.35 4.60 1h4pA1 LEU 63 HB2 0.10 -0.03 -0.37 -0.04 1.64 1.29 1h4pA1 LEU 63 HB3 0.17 -0.04 -0.07 -0.04 1.64 1.66 1h4pA1 LEU 63 HG 0.66 -0.07 -0.12 -0.04 1.64 2.07 1h4pA1 LEU 63 HD13 0.25 -0.02 -0.33 -0.04 0.93 0.79 1h4pA1 LEU 63 HD23 0.31 0.01 -0.37 -0.04 0.89 0.81 1h4pA1 LEU 64 H 0.22 0.09 -0.04 -0.55 8.37 8.10 1h4pA1 LEU 64 HA 0.10 0.21 0.37 -0.75 4.35 4.27 1h4pA1 LEU 64 HB2 0.07 -0.15 0.02 -0.04 1.64 1.54 1h4pA1 LEU 64 HB3 0.14 0.03 -0.13 -0.04 1.64 1.64 1h4pA1 LEU 64 HG -0.13 -0.03 -0.03 -0.04 1.64 1.40 1h4pA1 LEU 64 HD13 -0.93 -0.00 -0.07 -0.04 0.93 -0.11 1h4pA1 LEU 64 HD23 -0.44 0.05 -0.07 -0.04 0.89 0.39 1h4pA1 GLU 65 H 0.04 0.29 0.12 -0.55 8.60 8.51 1h4pA1 GLU 65 HA -0.03 0.19 0.69 -0.75 4.29 4.38 1h4pA1 GLU 65 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1h4pA1 GLU 65 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 1h4pA1 GLU 65 HG2 0.14 0.06 -0.11 -0.04 2.34 2.38 1h4pA1 GLU 65 HG3 0.21 0.10 -0.37 -0.04 2.34 2.24 1h4pA1 PRO 66 HA -0.41 0.11 0.24 -0.51 4.44 3.88 1h4pA1 PRO 66 HB2 -0.25 0.02 0.06 -0.04 2.28 2.07 1h4pA1 PRO 66 HB3 -0.69 0.08 -0.00 -0.04 2.02 1.37 1h4pA1 PRO 66 HG2 -0.70 0.13 -0.02 -0.04 2.03 1.40 1h4pA1 PRO 66 HG3 -2.22 0.07 -0.13 -0.04 2.03 -0.29 1h4pA1 PRO 66 HD2 -0.23 0.08 0.13 -0.04 3.68 3.63 1h4pA1 PRO 66 HD3 -0.38 0.15 -0.07 -0.04 3.65 3.30 1h4pA1 TYR 67 H 0.24 0.12 -0.25 -0.55 8.29 7.84 1h4pA1 TYR 67 HA 0.20 0.16 0.30 -0.75 4.56 4.48 1h4pA1 TYR 67 HB2 0.02 0.15 -0.13 -0.04 3.06 3.06 1h4pA1 TYR 67 HB3 0.05 0.08 -0.45 -0.04 2.98 2.62 1h4pA1 TYR 67 HD2 -0.10 -0.04 -0.15 -0.04 7.15 6.81 1h4pA1 TYR 67 HE2 -0.18 -0.01 -0.09 -0.04 6.85 6.54 1h4pA1 ILE 68 H -0.36 0.20 -0.38 -0.55 8.25 7.16 1h4pA1 ILE 68 HA -0.18 0.02 0.59 -0.75 4.18 3.86 1h4pA1 ILE 68 HB -0.12 0.05 0.13 -0.04 1.89 1.91 1h4pA1 ILE 68 HG12 -0.41 0.04 -0.07 -0.04 1.49 1.01 1h4pA1 ILE 68 HG13 -1.21 -0.13 -0.08 -0.04 1.21 -0.25 1h4pA1 ILE 68 HG23 0.13 0.04 -0.05 -0.04 0.93 1.01 1h4pA1 ILE 68 HD13 0.32 0.01 -0.14 -0.04 0.88 1.03 1h4pA1 THR 69 H -0.02 0.38 -0.08 -0.55 8.28 8.01 1h4pA1 THR 69 HA 0.02 0.16 0.94 -0.75 4.39 4.75 1h4pA1 THR 69 HB -0.10 -0.06 0.14 -0.04 4.32 4.26 1h4pA1 THR 69 HG23 -0.50 0.03 -0.09 -0.04 1.22 0.62 1h4pA1 PRO 70 HA 0.54 0.07 0.49 -0.51 4.44 5.03 1h4pA1 PRO 70 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 1h4pA1 PRO 70 HB3 0.19 0.08 0.02 -0.04 2.02 2.27 1h4pA1 PRO 70 HG2 0.07 -0.01 0.02 -0.04 2.03 2.07 1h4pA1 PRO 70 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 1h4pA1 PRO 70 HD2 0.09 0.10 -0.10 -0.04 3.68 3.72 1h4pA1 PRO 70 HD3 0.12 0.26 -0.44 -0.04 3.65 3.55 1h4pA1 SER 71 H 0.14 0.16 -0.26 -0.55 8.46 7.95 1h4pA1 SER 71 HA 0.15 0.07 0.31 -0.75 4.49 4.27 1h4pA1 SER 71 HB2 0.07 0.07 0.01 -0.04 3.95 4.07 1h4pA1 SER 71 HB3 0.08 0.01 0.05 -0.04 3.93 4.03 1h4pA1 LEU 72 H 0.16 0.29 -0.30 -0.55 8.37 7.97 1h4pA1 LEU 72 HA 0.07 0.12 0.40 -0.75 4.35 4.19 1h4pA1 LEU 72 HB2 0.00 0.14 0.09 -0.04 1.64 1.83 1h4pA1 LEU 72 HB3 -0.30 -0.02 -0.06 -0.04 1.64 1.22 1h4pA1 LEU 72 HG -0.08 0.04 0.01 -0.04 1.64 1.57 1h4pA1 LEU 72 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1h4pA1 LEU 72 HD23 -0.62 -0.01 -0.01 -0.04 0.89 0.21 1h4pA1 PHE 73 H 0.52 0.26 -0.28 -0.55 8.34 8.29 1h4pA1 PHE 73 HA 0.32 0.17 0.76 -0.75 4.62 5.12 1h4pA1 PHE 73 HB2 0.24 0.05 0.10 -0.04 3.15 3.50 1h4pA1 PHE 73 HB3 -0.12 0.05 0.02 -0.04 3.06 2.97 1h4pA1 PHE 73 HD2 -0.08 0.24 -0.06 -0.04 7.28 7.33 1h4pA1 PHE 73 HE2 -0.14 -0.05 -0.32 -0.04 7.38 6.83 1h4pA1 PHE 73 HZ -0.19 -0.11 -0.34 -0.04 7.32 6.64 1h4pA1 GLU 74 H 0.46 0.65 0.12 -0.55 8.60 9.28 1h4pA1 GLU 74 HA 0.42 0.01 0.41 -0.75 4.29 4.39 1h4pA1 GLU 74 HB2 0.21 0.01 0.05 -0.04 2.09 2.32 1h4pA1 GLU 74 HB3 0.16 0.02 -0.01 -0.04 1.99 2.12 1h4pA1 GLU 74 HG2 0.30 -0.00 -0.03 -0.04 2.34 2.57 1h4pA1 GLU 74 HG3 0.04 -0.05 -0.10 -0.04 2.34 2.19 1h4pA1 ALA 75 H 0.24 0.18 -0.72 -0.55 8.40 7.56 1h4pA1 ALA 75 HA 0.03 0.04 0.34 -0.75 4.34 4.00 1h4pA1 ALA 75 HB3 -0.06 0.05 0.02 -0.04 1.41 1.38 1h4pA1 PHE 76 H 0.45 0.37 -0.51 -0.55 8.34 8.10 1h4pA1 PHE 76 HA 0.01 0.13 0.60 -0.75 4.62 4.61 1h4pA1 PHE 76 HB2 0.09 0.05 0.07 -0.04 3.15 3.32 1h4pA1 PHE 76 HB3 0.08 0.11 -0.01 -0.04 3.06 3.20 1h4pA1 PHE 76 HD2 0.03 0.04 0.08 -0.04 7.28 7.39 1h4pA1 PHE 76 HE2 -0.19 0.04 0.04 -0.04 7.38 7.23 1h4pA1 PHE 76 HZ -0.99 -0.01 0.05 -0.04 7.32 6.32 1h4pA1 ARG 77 H 0.22 0.27 -0.29 -0.55 8.46 8.11 1h4pA1 ARG 77 HA 0.15 0.01 0.36 -0.75 4.34 4.10 1h4pA1 ARG 77 HB2 0.22 -0.07 0.08 -0.04 1.90 2.09 1h4pA1 ARG 77 HB3 0.13 0.09 0.05 -0.04 1.80 2.03 1h4pA1 ARG 77 HG2 0.09 -0.16 -0.38 -0.04 1.67 1.17 1h4pA1 ARG 77 HG3 0.13 0.11 0.05 -0.04 1.67 1.92 1h4pA1 ARG 77 HD2 0.09 -0.03 -0.13 -0.04 3.22 3.11 1h4pA1 ARG 77 HD3 0.09 0.00 -0.11 -0.04 3.22 3.15 1h4pA1 THR 78 H 0.08 0.10 0.23 -0.55 8.28 8.14 1h4pA1 THR 78 HA 0.03 0.24 0.88 -0.75 4.39 4.79 1h4pA1 THR 78 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 1h4pA1 THR 78 HG23 0.02 0.07 -0.07 -0.04 1.22 1.20 1h4pA1 ASN 79 H 0.06 0.16 0.12 -0.55 8.53 8.32 1h4pA1 ASN 79 HA 0.03 0.19 0.89 -0.75 4.76 5.12 1h4pA1 ASN 79 HB2 0.02 0.08 -0.04 -0.04 2.88 2.90 1h4pA1 ASN 79 HB3 0.04 -0.03 0.18 -0.04 2.79 2.94 1h4pA1 ASN 79 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 1h4pA1 ASN 79 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 1h4pA1 ASP 80 H 0.03 0.23 0.07 -0.55 8.40 8.18 1h4pA1 ASP 80 HA 0.05 0.12 0.34 -0.75 4.63 4.39 1h4pA1 ASP 80 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 1h4pA1 ASP 80 HB3 0.02 -0.00 0.02 -0.04 2.70 2.70 1h4pA1 ASP 81 H 0.03 -0.06 -0.63 -0.55 8.40 7.19 1h4pA1 ASP 81 HA 0.03 0.21 0.77 -0.75 4.63 4.88 1h4pA1 ASP 81 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 1h4pA1 ASP 81 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.64 1h4pA1 ASN 82 H 0.05 0.48 -0.01 -0.55 8.53 8.50 1h4pA1 ASN 82 HA 0.05 0.16 0.63 -0.75 4.76 4.85 1h4pA1 ASN 82 HB2 0.02 -0.09 0.13 -0.04 2.88 2.91 1h4pA1 ASN 82 HB3 0.02 0.14 -0.14 -0.04 2.79 2.77 1h4pA1 ASN 82 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 1h4pA1 ASN 82 HD22 0.01 0.05 -0.14 -0.04 7.74 7.63 1h4pA1 ASP 83 H 0.05 0.16 0.11 -0.55 8.40 8.18 1h4pA1 ASP 83 HA 0.13 0.25 0.69 -0.75 4.63 4.95 1h4pA1 ASP 83 HB2 0.04 0.02 0.06 -0.04 2.71 2.79 1h4pA1 ASP 83 HB3 0.08 0.01 0.13 -0.04 2.70 2.88 1h4pA1 GLU 84 H 0.04 0.04 -0.35 -0.55 8.60 7.79 1h4pA1 GLU 84 HA 0.02 0.02 0.42 -0.75 4.29 3.99 1h4pA1 GLU 84 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1h4pA1 GLU 84 HB3 0.00 0.05 0.00 -0.04 1.99 2.01 1h4pA1 GLU 84 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1h4pA1 GLU 84 HG3 0.01 -0.10 0.02 -0.04 2.34 2.24 1h4pA1 GLY 85 H 0.03 0.11 0.16 -0.55 8.43 8.18 1h4pA1 GLY 85 HA2 0.02 -0.03 0.31 -0.51 4.01 3.80 1h4pA1 GLY 85 HA3 0.07 0.21 0.64 -0.51 4.01 4.42 1h4pA1 ILE 86 H 0.08 0.40 -0.28 -0.55 8.25 7.90 1h4pA1 ILE 86 HA 0.08 0.18 0.57 -0.75 4.18 4.26 1h4pA1 ILE 86 HB 0.00 -0.00 0.09 -0.04 1.89 1.94 1h4pA1 ILE 86 HG12 0.23 0.05 -0.24 -0.04 1.49 1.49 1h4pA1 ILE 86 HG13 0.15 0.04 -0.31 -0.04 1.21 1.04 1h4pA1 ILE 86 HG23 -0.05 0.06 -0.13 -0.04 0.93 0.77 1h4pA1 ILE 86 HD13 0.31 -0.04 -0.05 -0.04 0.88 1.06 1h4pA1 PRO 87 HA -0.41 0.00 0.38 -0.51 4.44 3.90 1h4pA1 PRO 87 HB2 -0.21 -0.04 -0.08 -0.04 2.28 1.91 1h4pA1 PRO 87 HB3 -0.69 -0.12 -0.30 -0.04 2.02 0.87 1h4pA1 PRO 87 HG2 -1.79 0.04 0.07 -0.04 2.03 0.32 1h4pA1 PRO 87 HG3 -0.98 0.14 0.04 -0.04 2.03 1.20 1h4pA1 PRO 87 HD2 -0.59 0.04 0.22 -0.04 3.68 3.31 1h4pA1 PRO 87 HD3 -0.64 0.34 0.37 -0.04 3.65 3.68 1h4pA1 VAL 88 H -0.18 0.06 0.19 -0.55 8.24 7.76 1h4pA1 VAL 88 HA -0.28 0.23 0.89 -0.75 4.13 4.22 1h4pA1 VAL 88 HB -0.13 -0.05 0.19 -0.04 2.12 2.10 1h4pA1 VAL 88 HG13 -0.14 0.05 -0.02 -0.04 0.97 0.82 1h4pA1 VAL 88 HG23 -0.11 -0.02 -0.03 -0.04 0.95 0.75 1h4pA1 ASP 89 H 0.04 0.17 0.05 -0.55 8.40 8.11 1h4pA1 ASP 89 HA -0.02 0.20 0.50 -0.75 4.63 4.55 1h4pA1 ASP 89 HB2 0.06 0.11 0.14 -0.04 2.71 2.99 1h4pA1 ASP 89 HB3 0.01 0.10 0.02 -0.04 2.70 2.79 1h4pA1 GLU 90 H 0.09 0.29 0.21 -0.55 8.60 8.64 1h4pA1 GLU 90 HA 0.04 0.13 0.42 -0.75 4.29 4.13 1h4pA1 GLU 90 HB2 0.08 0.03 0.17 -0.04 2.09 2.32 1h4pA1 GLU 90 HB3 -0.04 0.01 0.12 -0.04 1.99 2.04 1h4pA1 GLU 90 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.22 1h4pA1 GLU 90 HG3 -0.17 0.06 0.07 -0.04 2.34 2.26 1h4pA1 TYR 91 H 0.02 0.42 -0.02 -0.55 8.29 8.16 1h4pA1 TYR 91 HA -0.93 0.04 0.42 -0.75 4.56 3.33 1h4pA1 TYR 91 HB2 -0.32 0.11 0.08 -0.04 3.06 2.89 1h4pA1 TYR 91 HB3 -0.42 -0.08 0.16 -0.04 2.98 2.60 1h4pA1 TYR 91 HD2 -0.76 -0.03 -0.19 -0.04 7.15 6.13 1h4pA1 TYR 91 HE2 -0.22 0.01 -0.02 -0.04 6.85 6.58 1h4pA1 HIS 92 H -0.02 0.08 -0.14 -0.55 8.41 7.78 1h4pA1 HIS 92 HA -0.16 0.11 0.52 -0.75 4.63 4.35 1h4pA1 HIS 92 HB2 -0.32 -0.15 0.15 -0.04 3.26 2.90 1h4pA1 HIS 92 HB3 -0.86 0.11 0.09 -0.04 3.20 2.50 1h4pA1 HIS 92 HD2 0.15 0.07 0.01 -0.04 6.97 7.15 1h4pA1 HIS 92 HE1 -0.17 0.07 -0.01 -0.04 7.75 7.60 1h4pA1 PHE 93 H -0.01 0.27 -0.26 -0.55 8.34 7.78 1h4pA1 PHE 93 HA -0.51 0.11 0.46 -0.75 4.62 3.92 1h4pA1 PHE 93 HB2 -0.33 -0.00 0.01 -0.04 3.15 2.78 1h4pA1 PHE 93 HB3 -0.17 -0.00 0.19 -0.04 3.06 3.03 1h4pA1 PHE 93 HD2 -0.49 0.01 -0.19 -0.04 7.28 6.57 1h4pA1 PHE 93 HE2 -0.17 0.09 -0.02 -0.04 7.38 7.24 1h4pA1 PHE 93 HZ -0.17 0.00 -0.06 -0.04 7.32 7.04 1h4pA1 CYS 94 H -0.03 0.45 -0.21 -0.55 8.50 8.16 1h4pA1 CYS 94 HA -0.02 0.05 0.39 -0.75 4.58 4.25 1h4pA1 CYS 94 HB2 -0.33 0.05 -0.02 -0.04 2.97 2.63 1h4pA1 CYS 94 HB3 -0.14 0.26 -0.22 -0.04 2.97 2.83 1h4pA1 GLN 95 H -0.24 0.39 -0.03 -0.55 8.47 8.05 1h4pA1 GLN 95 HA -0.10 0.02 0.38 -0.75 4.36 3.91 1h4pA1 GLN 95 HB2 -0.22 -0.01 0.12 -0.04 2.15 2.00 1h4pA1 GLN 95 HB3 0.03 -0.06 0.18 -0.04 2.02 2.13 1h4pA1 GLN 95 HG2 0.20 0.08 -0.26 -0.04 2.40 2.37 1h4pA1 GLN 95 HG3 0.03 0.00 0.02 -0.04 2.39 2.39 1h4pA1 GLN 95 HE21 0.38 -0.03 -0.02 -0.04 6.97 7.25 1h4pA1 GLN 95 HE22 0.39 0.06 -0.06 -0.04 7.69 8.04 1h4pA1 TYR 96 H 0.10 0.58 -0.17 -0.55 8.29 8.25 1h4pA1 TYR 96 HA -0.01 0.00 0.39 -0.75 4.56 4.19 1h4pA1 TYR 96 HB2 -0.04 0.07 0.18 -0.04 3.06 3.23 1h4pA1 TYR 96 HB3 0.13 0.01 0.01 -0.04 2.98 3.10 1h4pA1 TYR 96 HD2 -0.04 0.01 -0.00 -0.04 7.15 7.07 1h4pA1 TYR 96 HE2 0.00 -0.02 -0.22 -0.04 6.85 6.57 1h4pA1 LEU 97 H -0.00 0.34 -0.17 -0.55 8.37 7.99 1h4pA1 LEU 97 HA -0.03 0.09 0.57 -0.75 4.35 4.22 1h4pA1 LEU 97 HB2 -0.19 0.06 0.11 -0.04 1.64 1.58 1h4pA1 LEU 97 HB3 -0.15 -0.17 -0.07 -0.04 1.64 1.20 1h4pA1 LEU 97 HG -0.07 0.05 0.05 -0.04 1.64 1.64 1h4pA1 LEU 97 HD13 -0.72 -0.01 -0.10 -0.04 0.93 0.06 1h4pA1 LEU 97 HD23 -0.37 -0.00 -0.03 -0.04 0.89 0.45 1h4pA1 GLY 98 H -0.04 0.61 -0.12 -0.55 8.43 8.34 1h4pA1 GLY 98 HA2 -0.03 0.06 0.37 -0.51 4.01 3.90 1h4pA1 GLY 98 HA3 -0.03 0.11 0.74 -0.51 4.01 4.32 1h4pA1 LYS 99 H -0.03 0.17 0.14 -0.55 8.42 8.16 1h4pA1 LYS 99 HA -0.01 0.10 0.34 -0.75 4.32 4.00 1h4pA1 LYS 99 HB2 -0.01 -0.06 0.18 -0.04 1.87 1.94 1h4pA1 LYS 99 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 1h4pA1 LYS 99 HG2 -0.02 -0.00 0.11 -0.04 1.46 1.50 1h4pA1 LYS 99 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1h4pA1 LYS 99 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 1h4pA1 LYS 99 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 1h4pA1 LYS 99 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 1h4pA1 LYS 99 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 1h4pA1 ASP 100 H -0.01 0.13 -0.05 -0.55 8.40 7.92 1h4pA1 ASP 100 HA 0.01 0.07 0.41 -0.75 4.63 4.36 1h4pA1 ASP 100 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1h4pA1 ASP 100 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.69 1h4pA1 LEU 101 H -0.04 0.22 -0.16 -0.55 8.37 7.84 1h4pA1 LEU 101 HA -0.05 0.03 0.44 -0.75 4.35 4.01 1h4pA1 LEU 101 HB2 -0.06 0.05 0.12 -0.04 1.64 1.70 1h4pA1 LEU 101 HB3 -0.11 0.08 -0.05 -0.04 1.64 1.52 1h4pA1 LEU 101 HG -0.07 -0.04 0.05 -0.04 1.64 1.53 1h4pA1 LEU 101 HD13 -0.12 0.02 0.04 -0.04 0.93 0.83 1h4pA1 LEU 101 HD23 -0.13 -0.02 0.03 -0.04 0.89 0.72 1h4pA1 ALA 102 H -0.05 0.63 -0.26 -0.55 8.40 8.18 1h4pA1 ALA 102 HA -0.04 0.03 0.41 -0.75 4.34 3.98 1h4pA1 ALA 102 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1h4pA1 LYS 103 H 0.00 0.61 -0.15 -0.55 8.42 8.32 1h4pA1 LYS 103 HA 0.01 -0.05 0.41 -0.75 4.32 3.94 1h4pA1 LYS 103 HB2 0.06 0.02 0.13 -0.04 1.87 2.05 1h4pA1 LYS 103 HB3 0.03 0.16 0.21 -0.04 1.79 2.15 1h4pA1 LYS 103 HG2 0.07 -0.00 -0.26 -0.04 1.46 1.23 1h4pA1 LYS 103 HG3 0.14 -0.07 0.01 -0.04 1.46 1.49 1h4pA1 LYS 103 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 1h4pA1 LYS 103 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 1h4pA1 LYS 103 HE2 0.08 0.00 -0.05 -0.04 2.99 2.98 1h4pA1 LYS 103 HE3 0.11 -0.02 -0.03 -0.04 2.99 3.01 1h4pA1 SER 104 H -0.01 0.53 -0.04 -0.55 8.46 8.39 1h4pA1 SER 104 HA 0.01 0.02 0.42 -0.75 4.49 4.19 1h4pA1 SER 104 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 1h4pA1 SER 104 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 1h4pA1 ARG 105 H -0.04 0.53 -0.17 -0.55 8.46 8.23 1h4pA1 ARG 105 HA -0.03 0.04 0.46 -0.75 4.34 4.05 1h4pA1 ARG 105 HB2 0.07 0.09 0.13 -0.04 1.90 2.15 1h4pA1 ARG 105 HB3 0.08 -0.06 0.01 -0.04 1.80 1.80 1h4pA1 ARG 105 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 1h4pA1 ARG 105 HG3 -0.08 0.20 0.10 -0.04 1.67 1.85 1h4pA1 ARG 105 HD2 -0.18 0.01 -0.01 -0.04 3.22 3.00 1h4pA1 ARG 105 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.10 1h4pA1 LEU 106 H -0.18 0.62 -0.13 -0.55 8.37 8.14 1h4pA1 LEU 106 HA -0.66 -0.00 0.49 -0.75 4.35 3.42 1h4pA1 LEU 106 HB2 -0.64 0.14 0.19 -0.04 1.64 1.29 1h4pA1 LEU 106 HB3 -2.58 -0.09 -0.01 -0.04 1.64 -1.08 1h4pA1 LEU 106 HG -0.10 0.11 0.07 -0.04 1.64 1.68 1h4pA1 LEU 106 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 1h4pA1 LEU 106 HD23 -0.56 -0.03 0.00 -0.04 0.89 0.26 1h4pA1 GLN 107 H -0.24 0.70 -0.13 -0.55 8.47 8.26 1h4pA1 GLN 107 HA 0.23 -0.04 0.38 -0.75 4.36 4.17 1h4pA1 GLN 107 HB2 0.04 0.15 0.18 -0.04 2.15 2.48 1h4pA1 GLN 107 HB3 0.15 -0.02 -0.03 -0.04 2.02 2.07 1h4pA1 GLN 107 HG2 0.38 -0.06 0.02 -0.04 2.40 2.70 1h4pA1 GLN 107 HG3 0.25 0.00 0.04 -0.04 2.39 2.64 1h4pA1 GLN 107 HE21 0.11 -0.01 -0.04 -0.04 6.97 7.00 1h4pA1 GLN 107 HE22 0.19 -0.03 -0.02 -0.04 7.69 7.79 1h4pA1 SER 108 H -0.05 0.45 -0.27 -0.55 8.46 8.05 1h4pA1 SER 108 HA 0.07 0.03 0.40 -0.75 4.49 4.24 1h4pA1 SER 108 HB2 0.00 0.12 0.15 -0.04 3.95 4.18 1h4pA1 SER 108 HB3 0.04 -0.05 -0.00 -0.04 3.93 3.88 1h4pA1 HIS 109 H -0.05 0.45 -0.19 -0.55 8.41 8.08 1h4pA1 HIS 109 HA 0.05 -0.00 0.47 -0.75 4.63 4.38 1h4pA1 HIS 109 HB2 -0.16 -0.02 0.12 -0.04 3.26 3.17 1h4pA1 HIS 109 HB3 -0.43 0.10 0.26 -0.04 3.20 3.09 1h4pA1 HIS 109 HD2 -0.28 -0.01 -0.02 -0.04 6.97 6.62 1h4pA1 HIS 109 HE1 -0.76 -0.01 0.03 -0.04 7.75 6.96 1h4pA1 TRP 110 H -0.26 0.85 0.07 -0.55 7.97 8.08 1h4pA1 TRP 110 HA -0.17 -0.01 0.35 -0.75 4.62 4.04 1h4pA1 TRP 110 HB2 -0.62 0.06 0.08 -0.04 3.23 2.71 1h4pA1 TRP 110 HB3 -1.53 -0.07 -0.02 -0.04 3.23 1.57 1h4pA1 TRP 110 HD1 -0.40 0.08 -0.12 -0.04 7.22 6.75 1h4pA1 TRP 110 HE1 -0.04 -0.02 -0.00 -0.04 10.20 10.10 1h4pA1 TRP 110 HE3 0.06 0.06 -0.16 -0.04 7.59 7.51 1h4pA1 TRP 110 HZ2 0.05 -0.03 -0.03 -0.04 7.44 7.39 1h4pA1 TRP 110 HZ3 0.07 0.01 -0.13 -0.04 7.13 7.05 1h4pA1 TRP 110 HH2 0.05 -0.01 -0.11 -0.04 7.19 7.08 1h4pA1 SER 111 H 0.15 0.51 -0.28 -0.55 8.46 8.30 1h4pA1 SER 111 HA 0.43 0.04 0.48 -0.75 4.49 4.70 1h4pA1 SER 111 HB2 0.29 -0.08 0.12 -0.04 3.95 4.23 1h4pA1 SER 111 HB3 0.37 -0.04 0.11 -0.04 3.93 4.33 1h4pA1 THR 112 H 0.19 0.25 -0.47 -0.55 8.28 7.70 1h4pA1 THR 112 HA 0.11 0.20 1.03 -0.75 4.39 4.97 1h4pA1 THR 112 HB 0.07 -0.08 -0.03 -0.04 4.32 4.24 1h4pA1 THR 112 HG23 0.09 -0.01 -0.17 -0.04 1.22 1.10 1h4pA1 PHE 113 H 0.22 0.67 0.21 -0.55 8.34 8.88 1h4pA1 PHE 113 HA -0.06 -0.01 0.31 -0.75 4.62 4.10 1h4pA1 PHE 113 HB2 -0.15 0.01 0.15 -0.04 3.15 3.13 1h4pA1 PHE 113 HB3 0.10 -0.01 0.05 -0.04 3.06 3.16 1h4pA1 PHE 113 HD2 0.25 -0.03 -0.10 -0.04 7.28 7.35 1h4pA1 PHE 113 HE2 0.16 0.09 -0.11 -0.04 7.38 7.48 1h4pA1 PHE 113 HZ 0.04 0.04 -0.12 -0.04 7.32 7.24 1h4pA1 TYR 114 H 0.04 0.29 -0.30 -0.55 8.29 7.77 1h4pA1 TYR 114 HA -0.39 0.10 0.77 -0.75 4.56 4.29 1h4pA1 TYR 114 HB2 -2.00 -0.03 -0.01 -0.04 3.06 0.98 1h4pA1 TYR 114 HB3 -0.78 0.00 -0.10 -0.04 2.98 2.07 1h4pA1 TYR 114 HD2 -0.33 -0.03 -0.14 -0.04 7.15 6.60 1h4pA1 TYR 114 HE2 -0.15 0.06 -0.08 -0.04 6.85 6.63 1h4pA1 GLN 115 H -0.24 0.11 0.13 -0.55 8.47 7.92 1h4pA1 GLN 115 HA -0.46 0.26 0.69 -0.75 4.36 4.10 1h4pA1 GLN 115 HB2 -0.25 -0.12 0.02 -0.04 2.15 1.76 1h4pA1 GLN 115 HB3 -0.29 -0.06 0.16 -0.04 2.02 1.79 1h4pA1 GLN 115 HG2 0.05 0.26 -0.17 -0.04 2.40 2.50 1h4pA1 GLN 115 HG3 -0.08 0.08 -0.43 -0.04 2.39 1.92 1h4pA1 GLN 115 HE21 0.04 -0.10 0.06 -0.04 6.97 6.92 1h4pA1 GLN 115 HE22 0.10 0.62 0.26 -0.04 7.69 8.62 1h4pA1 GLU 116 H -1.29 0.24 0.13 -0.55 8.60 7.13 1h4pA1 GLU 116 HA -1.60 0.09 0.33 -0.75 4.29 2.37 1h4pA1 GLU 116 HB2 -1.73 0.05 0.11 -0.04 2.09 0.48 1h4pA1 GLU 116 HB3 -0.61 -0.01 0.09 -0.04 1.99 1.42 1h4pA1 GLU 116 HG2 -0.28 -0.01 -0.22 -0.04 2.34 1.80 1h4pA1 GLU 116 HG3 -0.39 0.01 0.06 -0.04 2.34 1.98 1h4pA1 GLN 117 H -0.38 0.09 -0.25 -0.55 8.47 7.38 1h4pA1 GLN 117 HA -0.14 0.10 0.35 -0.75 4.36 3.91 1h4pA1 GLN 117 HB2 -0.14 0.04 0.07 -0.04 2.15 2.07 1h4pA1 GLN 117 HB3 -0.18 -0.04 0.02 -0.04 2.02 1.78 1h4pA1 GLN 117 HG2 -0.10 0.03 -0.07 -0.04 2.40 2.22 1h4pA1 GLN 117 HG3 -0.08 0.01 -0.36 -0.04 2.39 1.91 1h4pA1 GLN 117 HE21 -0.04 0.05 -0.01 -0.04 6.97 6.93 1h4pA1 GLN 117 HE22 -0.05 -0.07 0.04 -0.04 7.69 7.57 1h4pA1 ASP 118 H -0.18 0.21 -0.26 -0.55 8.40 7.62 1h4pA1 ASP 118 HA -0.01 0.05 0.42 -0.75 4.63 4.33 1h4pA1 ASP 118 HB2 0.13 0.14 0.15 -0.04 2.71 3.09 1h4pA1 ASP 118 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 1h4pA1 PHE 119 H 0.22 0.29 -0.16 -0.55 8.34 8.14 1h4pA1 PHE 119 HA -0.15 0.01 0.41 -0.75 4.62 4.14 1h4pA1 PHE 119 HB2 -0.07 0.08 0.08 -0.04 3.15 3.20 1h4pA1 PHE 119 HB3 0.01 0.12 -0.13 -0.04 3.06 3.02 1h4pA1 PHE 119 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.08 1h4pA1 PHE 119 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.15 1h4pA1 PHE 119 HZ -0.11 -0.05 -0.09 -0.04 7.32 7.03 1h4pA1 ALA 120 H -0.00 0.37 -0.22 -0.55 8.40 8.01 1h4pA1 ALA 120 HA 0.02 0.12 0.47 -0.75 4.34 4.20 1h4pA1 ALA 120 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1h4pA1 ASN 121 H -0.01 0.46 -0.11 -0.55 8.53 8.32 1h4pA1 ASN 121 HA 0.04 0.03 0.41 -0.75 4.76 4.48 1h4pA1 ASN 121 HB2 0.07 0.10 0.21 -0.04 2.88 3.22 1h4pA1 ASN 121 HB3 0.15 -0.04 -0.01 -0.04 2.79 2.85 1h4pA1 ASN 121 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 1h4pA1 ASN 121 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 1h4pA1 ILE 122 H -0.14 0.58 -0.09 -0.55 8.25 8.06 1h4pA1 ILE 122 HA 0.02 -0.04 0.35 -0.75 4.18 3.76 1h4pA1 ILE 122 HB -0.35 0.13 0.12 -0.04 1.89 1.75 1h4pA1 ILE 122 HG12 -1.60 -0.09 0.00 -0.04 1.49 -0.23 1h4pA1 ILE 122 HG13 -0.98 0.15 0.06 -0.04 1.21 0.40 1h4pA1 ILE 122 HG23 -0.28 0.01 -0.19 -0.04 0.93 0.43 1h4pA1 ILE 122 HD13 -0.96 -0.05 -0.13 -0.04 0.88 -0.29 1h4pA1 ALA 123 H -0.02 0.49 -0.21 -0.55 8.40 8.11 1h4pA1 ALA 123 HA 0.03 0.19 0.41 -0.75 4.34 4.22 1h4pA1 ALA 123 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1h4pA1 SER 124 H 0.03 0.48 -0.21 -0.55 8.46 8.22 1h4pA1 SER 124 HA 0.02 0.02 0.44 -0.75 4.49 4.21 1h4pA1 SER 124 HB2 0.02 -0.11 0.12 -0.04 3.95 3.95 1h4pA1 SER 124 HB3 0.02 0.07 0.14 -0.04 3.93 4.12 1h4pA1 GLN 125 H 0.09 0.41 -0.45 -0.55 8.47 7.98 1h4pA1 GLN 125 HA 0.01 0.08 0.73 -0.75 4.36 4.43 1h4pA1 GLN 125 HB2 0.32 0.11 0.14 -0.04 2.15 2.67 1h4pA1 GLN 125 HB3 0.08 -0.07 0.16 -0.04 2.02 2.15 1h4pA1 GLN 125 HG2 0.13 -0.05 -0.00 -0.04 2.40 2.44 1h4pA1 GLN 125 HG3 0.11 -0.00 -0.15 -0.04 2.39 2.31 1h4pA1 GLN 125 HE21 0.16 -0.11 -0.06 -0.04 6.97 6.92 1h4pA1 GLN 125 HE22 0.12 -0.00 -0.04 -0.04 7.69 7.72 1h4pA1 GLY 126 H -0.02 0.53 -0.32 -0.55 8.43 8.07 1h4pA1 GLY 126 HA2 -0.06 0.05 0.35 -0.51 4.01 3.83 1h4pA1 GLY 126 HA3 -0.14 -0.04 0.68 -0.51 4.01 4.00 1h4pA1 PHE 127 H -0.13 0.14 -0.21 -0.55 8.34 7.59 1h4pA1 PHE 127 HA -0.04 0.10 0.53 -0.75 4.62 4.46 1h4pA1 PHE 127 HB2 -0.10 0.01 -0.03 -0.04 3.15 3.00 1h4pA1 PHE 127 HB3 -0.11 -0.05 0.16 -0.04 3.06 3.01 1h4pA1 PHE 127 HD2 0.10 0.13 -0.10 -0.04 7.28 7.36 1h4pA1 PHE 127 HE2 0.49 -0.04 -0.07 -0.04 7.38 7.71 1h4pA1 PHE 127 HZ 0.08 -0.04 -0.07 -0.04 7.32 7.25 1h4pA1 ASN 128 H -0.05 0.42 0.38 -0.55 8.53 8.73 1h4pA1 ASN 128 HA -0.04 0.37 1.07 -0.75 4.76 5.40 1h4pA1 ASN 128 HB2 -0.09 -0.04 0.20 -0.04 2.88 2.91 1h4pA1 ASN 128 HB3 -0.07 0.13 0.04 -0.04 2.79 2.85 1h4pA1 ASN 128 HD21 -0.20 0.33 0.10 -0.04 7.03 7.22 1h4pA1 ASN 128 HD22 -0.11 0.05 -0.01 -0.04 7.74 7.64 1h4pA1 LEU 129 H -0.11 0.23 0.15 -0.55 8.37 8.09 1h4pA1 LEU 129 HA -0.14 0.30 0.70 -0.75 4.35 4.45 1h4pA1 LEU 129 HB2 -0.23 0.14 -0.27 -0.04 1.64 1.23 1h4pA1 LEU 129 HB3 -0.30 -0.14 -0.21 -0.04 1.64 0.95 1h4pA1 LEU 129 HG -0.23 0.11 -0.33 -0.04 1.64 1.16 1h4pA1 LEU 129 HD13 -0.43 -0.00 -0.27 -0.04 0.93 0.19 1h4pA1 LEU 129 HD23 -0.55 -0.05 -0.56 -0.04 0.89 -0.31 1h4pA1 VAL 130 H -0.15 0.71 0.27 -0.55 8.24 8.52 1h4pA1 VAL 130 HA -0.29 0.21 1.00 -0.75 4.13 4.29 1h4pA1 VAL 130 HB -0.32 -0.07 -0.01 -0.04 2.12 1.68 1h4pA1 VAL 130 HG13 -0.65 -0.00 -0.17 -0.04 0.97 0.11 1h4pA1 VAL 130 HG23 0.00 0.05 -0.02 -0.04 0.95 0.95 1h4pA1 ARG 131 H -0.18 0.52 0.33 -0.55 8.46 8.57 1h4pA1 ARG 131 HA 0.10 0.15 0.87 -0.75 4.34 4.71 1h4pA1 ARG 131 HB2 -0.16 0.06 -0.12 -0.04 1.90 1.64 1h4pA1 ARG 131 HB3 -0.03 -0.08 0.09 -0.04 1.80 1.75 1h4pA1 ARG 131 HG2 0.24 -0.10 -0.27 -0.04 1.67 1.50 1h4pA1 ARG 131 HG3 0.41 0.02 -0.16 -0.04 1.67 1.90 1h4pA1 ARG 131 HD2 0.19 0.04 -0.15 -0.04 3.22 3.27 1h4pA1 ARG 131 HD3 0.23 0.11 -0.09 -0.04 3.22 3.42 1h4pA1 ILE 132 H 0.11 0.73 0.26 -0.55 8.25 8.80 1h4pA1 ILE 132 HA 0.05 0.18 1.15 -0.75 4.18 4.81 1h4pA1 ILE 132 HB 0.05 -0.00 0.20 -0.04 1.89 2.09 1h4pA1 ILE 132 HG12 0.12 -0.01 -0.16 -0.04 1.49 1.40 1h4pA1 ILE 132 HG13 0.07 -0.01 -0.30 -0.04 1.21 0.93 1h4pA1 ILE 132 HG23 0.17 0.01 -0.09 -0.04 0.93 0.98 1h4pA1 ILE 132 HD13 0.18 0.02 -0.10 -0.04 0.88 0.93 1h4pA1 PRO 133 HA 0.07 0.26 0.63 -0.51 4.44 4.89 1h4pA1 PRO 133 HB2 -0.12 -0.08 0.02 -0.04 2.28 2.06 1h4pA1 PRO 133 HB3 -0.66 0.01 0.04 -0.04 2.02 1.37 1h4pA1 PRO 133 HG2 0.08 -0.06 -0.03 -0.04 2.03 1.98 1h4pA1 PRO 133 HG3 0.10 0.05 -0.10 -0.04 2.03 2.04 1h4pA1 PRO 133 HD2 0.05 0.25 0.21 -0.04 3.68 4.15 1h4pA1 PRO 133 HD3 0.03 0.31 0.07 -0.04 3.65 4.02 1h4pA1 ILE 134 H 0.00 0.49 0.45 -0.55 8.25 8.64 1h4pA1 ILE 134 HA -0.20 0.08 0.52 -0.75 4.18 3.83 1h4pA1 ILE 134 HB -0.12 0.11 -0.18 -0.04 1.89 1.66 1h4pA1 ILE 134 HG12 -0.30 0.11 -0.02 -0.04 1.49 1.23 1h4pA1 ILE 134 HG13 -0.39 -0.03 0.13 -0.04 1.21 0.88 1h4pA1 ILE 134 HG23 0.03 0.03 -0.16 -0.04 0.93 0.78 1h4pA1 ILE 134 HD13 -0.27 -0.01 -0.12 -0.04 0.88 0.44 1h4pA1 GLY 135 H -0.73 0.23 0.12 -0.55 8.43 7.51 1h4pA1 GLY 135 HA2 -0.71 0.08 0.81 -0.51 4.01 3.68 1h4pA1 GLY 135 HA3 -2.64 0.02 0.34 -0.51 4.01 1.22 1h4pA1 TYR 136 H -0.31 0.39 0.25 -0.55 8.29 8.07 1h4pA1 TYR 136 HA -0.04 0.14 0.46 -0.75 4.56 4.37 1h4pA1 TYR 136 HB2 0.04 0.05 0.15 -0.04 3.06 3.25 1h4pA1 TYR 136 HB3 -0.02 0.24 0.33 -0.04 2.98 3.48 1h4pA1 TYR 136 HD2 0.14 0.17 -0.33 -0.04 7.15 7.09 1h4pA1 TYR 136 HE2 0.34 0.00 -0.12 -0.04 6.85 7.03 1h4pA1 TRP 137 H -1.26 0.01 -0.20 -0.55 7.97 5.98 1h4pA1 TRP 137 HA -0.36 0.41 0.26 -0.75 4.62 4.17 1h4pA1 TRP 137 HB2 -0.37 0.06 -0.07 -0.04 3.23 2.81 1h4pA1 TRP 137 HB3 -1.15 -0.07 0.04 -0.04 3.23 2.01 1h4pA1 TRP 137 HD1 -0.25 0.25 -0.28 -0.04 7.22 6.90 1h4pA1 TRP 137 HE1 -0.13 0.11 0.01 -0.04 10.20 10.15 1h4pA1 TRP 137 HE3 -1.23 -0.02 -0.01 -0.04 7.59 6.28 1h4pA1 TRP 137 HZ2 -0.07 0.03 0.05 -0.04 7.44 7.41 1h4pA1 TRP 137 HZ3 -0.04 0.19 0.08 -0.04 7.13 7.32 1h4pA1 TRP 137 HH2 -0.00 0.06 -0.20 -0.04 7.19 7.01 1h4pA1 ALA 138 H -0.79 0.38 -0.61 -0.55 8.40 6.83 1h4pA1 ALA 138 HA -0.33 -0.00 0.51 -0.75 4.34 3.76 1h4pA1 ALA 138 HB3 -0.81 -0.01 0.07 -0.04 1.41 0.63 1h4pA1 PHE 139 H -0.04 0.43 -0.14 -0.55 8.34 8.04 1h4pA1 PHE 139 HA -0.15 0.15 0.93 -0.75 4.62 4.79 1h4pA1 PHE 139 HB2 -0.07 0.06 0.11 -0.04 3.15 3.21 1h4pA1 PHE 139 HB3 -0.24 0.03 0.05 -0.04 3.06 2.85 1h4pA1 PHE 139 HD2 -0.18 0.06 0.01 -0.04 7.28 7.12 1h4pA1 PHE 139 HE2 0.06 0.02 -0.10 -0.04 7.38 7.32 1h4pA1 PHE 139 HZ 0.01 0.02 -0.09 -0.04 7.32 7.22 1h4pA1 GLN 140 H 0.14 0.41 0.12 -0.55 8.47 8.59 1h4pA1 GLN 140 HA 0.09 0.13 0.62 -0.75 4.36 4.43 1h4pA1 GLN 140 HB2 0.09 0.07 -0.32 -0.04 2.15 1.95 1h4pA1 GLN 140 HB3 0.19 -0.08 -0.06 -0.04 2.02 2.03 1h4pA1 GLN 140 HG2 0.12 0.01 -0.12 -0.04 2.40 2.37 1h4pA1 GLN 140 HG3 0.06 0.06 0.06 -0.04 2.39 2.53 1h4pA1 GLN 140 HE21 0.04 0.02 -0.01 -0.04 6.97 6.97 1h4pA1 GLN 140 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.65 1h4pA1 ILE 141 H 0.13 0.26 0.10 -0.55 8.25 8.18 1h4pA1 ILE 141 HA 0.37 0.09 1.02 -0.75 4.18 4.90 1h4pA1 ILE 141 HB 0.19 -0.04 0.03 -0.04 1.89 2.04 1h4pA1 ILE 141 HG12 0.10 0.06 -0.26 -0.04 1.49 1.35 1h4pA1 ILE 141 HG13 0.09 0.11 -0.10 -0.04 1.21 1.27 1h4pA1 ILE 141 HG23 0.17 -0.00 -0.24 -0.04 0.93 0.81 1h4pA1 ILE 141 HD13 0.08 -0.02 -0.00 -0.04 0.88 0.89 1h4pA1 LEU 142 H 0.33 0.02 0.14 -0.55 8.37 8.31 1h4pA1 LEU 142 HA 0.13 0.15 0.51 -0.75 4.35 4.38 1h4pA1 LEU 142 HB2 0.18 -0.05 0.03 -0.04 1.64 1.77 1h4pA1 LEU 142 HB3 0.12 0.01 0.09 -0.04 1.64 1.81 1h4pA1 LEU 142 HG 0.33 -0.04 0.07 -0.04 1.64 1.95 1h4pA1 LEU 142 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.04 1h4pA1 LEU 142 HD23 0.07 0.03 -0.01 -0.04 0.89 0.93 1h4pA1 ASP 143 H 0.07 0.14 0.16 -0.55 8.40 8.22 1h4pA1 ASP 143 HA 0.05 0.15 0.35 -0.75 4.63 4.42 1h4pA1 ASP 143 HB2 0.04 -0.07 0.10 -0.04 2.71 2.75 1h4pA1 ASP 143 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 1h4pA1 ASP 144 H 0.06 -0.05 -0.33 -0.55 8.40 7.53 1h4pA1 ASP 144 HA 0.02 0.32 0.84 -0.75 4.63 5.05 1h4pA1 ASP 144 HB2 0.03 0.05 0.12 -0.04 2.71 2.87 1h4pA1 ASP 144 HB3 0.04 -0.01 -0.03 -0.04 2.70 2.66 1h4pA1 ASP 145 H 0.06 0.54 -0.36 -0.55 8.40 8.10 1h4pA1 ASP 145 HA -0.12 0.05 0.54 -0.75 4.63 4.35 1h4pA1 ASP 145 HB2 0.14 0.25 0.13 -0.04 2.71 3.19 1h4pA1 ASP 145 HB3 0.10 -0.05 -0.03 -0.04 2.70 2.68 1h4pA1 PRO 146 HA -0.20 0.20 0.57 -0.51 4.44 4.50 1h4pA1 PRO 146 HB2 -0.38 -0.03 -0.11 -0.04 2.28 1.71 1h4pA1 PRO 146 HB3 -0.34 0.08 0.05 -0.04 2.02 1.76 1h4pA1 PRO 146 HG2 -1.31 -0.02 0.11 -0.04 2.03 0.76 1h4pA1 PRO 146 HG3 -1.40 0.03 0.09 -0.04 2.03 0.70 1h4pA1 PRO 146 HD2 -1.31 -0.07 0.26 -0.04 3.68 2.52 1h4pA1 PRO 146 HD3 -0.71 0.30 0.23 -0.04 3.65 3.44 1h4pA1 TYR 147 H -0.52 -0.05 -0.14 -0.55 8.29 7.03 1h4pA1 TYR 147 HA -0.29 -0.00 0.27 -0.75 4.56 3.79 1h4pA1 TYR 147 HB2 -0.14 -0.01 -0.10 -0.04 3.06 2.77 1h4pA1 TYR 147 HB3 -0.27 0.15 -0.15 -0.04 2.98 2.67 1h4pA1 TYR 147 HD2 -0.55 0.04 -0.02 -0.04 7.15 6.58 1h4pA1 TYR 147 HE2 -0.49 -0.07 -0.08 -0.04 6.85 6.16 1h4pA1 VAL 148 H 0.17 0.06 0.12 -0.55 8.24 8.04 1h4pA1 VAL 148 HA 0.12 0.15 0.63 -0.75 4.13 4.27 1h4pA1 VAL 148 HB 0.36 -0.07 0.08 -0.04 2.12 2.44 1h4pA1 VAL 148 HG13 0.28 0.00 -0.08 -0.04 0.97 1.13 1h4pA1 VAL 148 HG23 0.09 0.02 -0.11 -0.04 0.95 0.91 1h4pA1 SER 149 H 0.11 0.24 0.15 -0.55 8.46 8.41 1h4pA1 SER 149 HA 0.07 0.09 0.91 -0.75 4.49 4.81 1h4pA1 SER 149 HB2 0.12 0.02 -0.29 -0.04 3.95 3.77 1h4pA1 SER 149 HB3 0.06 -0.02 -0.09 -0.04 3.93 3.85 1h4pA1 GLY 150 H -0.15 0.56 0.24 -0.55 8.43 8.53 1h4pA1 GLY 150 HA2 -0.14 0.11 0.42 -0.51 4.01 3.89 1h4pA1 GLY 150 HA3 -0.05 0.13 0.46 -0.51 4.01 4.05 1h4pA1 LEU 151 H -0.15 0.01 -0.31 -0.55 8.37 7.38 1h4pA1 LEU 151 HA -0.11 0.28 0.98 -0.75 4.35 4.75 1h4pA1 LEU 151 HB2 0.05 -0.02 -0.08 -0.04 1.64 1.55 1h4pA1 LEU 151 HB3 0.16 0.03 0.02 -0.04 1.64 1.80 1h4pA1 LEU 151 HG 0.10 0.13 -0.21 -0.04 1.64 1.61 1h4pA1 LEU 151 HD13 0.32 -0.00 -0.05 -0.04 0.93 1.15 1h4pA1 LEU 151 HD23 0.05 0.04 -0.09 -0.04 0.89 0.86 1h4pA1 GLN 152 H -0.48 0.05 0.08 -0.55 8.47 7.57 1h4pA1 GLN 152 HA -0.75 0.15 0.45 -0.75 4.36 3.45 1h4pA1 GLN 152 HB2 -0.65 -0.02 0.11 -0.04 2.15 1.55 1h4pA1 GLN 152 HB3 -0.73 0.04 0.10 -0.04 2.02 1.39 1h4pA1 GLN 152 HG2 -0.62 0.11 0.10 -0.04 2.40 1.95 1h4pA1 GLN 152 HG3 -1.88 0.04 0.01 -0.04 2.39 0.52 1h4pA1 GLN 152 HE21 0.29 0.61 0.10 -0.04 6.97 7.92 1h4pA1 GLN 152 HE22 0.34 -0.03 0.02 -0.04 7.69 7.98 1h4pA1 GLU 153 H -0.43 0.14 -0.26 -0.55 8.60 7.51 1h4pA1 GLU 153 HA -0.21 0.07 0.35 -0.75 4.29 3.75 1h4pA1 GLU 153 HB2 -0.36 0.02 -0.01 -0.04 2.09 1.70 1h4pA1 GLU 153 HB3 -0.17 0.06 -0.04 -0.04 1.99 1.80 1h4pA1 GLU 153 HG2 0.06 0.03 -0.26 -0.04 2.34 2.12 1h4pA1 GLU 153 HG3 0.27 -0.01 -0.02 -0.04 2.34 2.54 1h4pA1 SER 154 H -0.24 0.20 -0.36 -0.55 8.46 7.51 1h4pA1 SER 154 HA -0.15 0.08 0.38 -0.75 4.49 4.04 1h4pA1 SER 154 HB2 -0.20 0.02 0.08 -0.04 3.95 3.82 1h4pA1 SER 154 HB3 -0.42 0.15 0.09 -0.04 3.93 3.72 1h4pA1 TYR 155 H -0.33 0.23 -0.22 -0.55 8.29 7.42 1h4pA1 TYR 155 HA -0.16 0.07 0.46 -0.75 4.56 4.17 1h4pA1 TYR 155 HB2 -0.72 0.06 0.12 -0.04 3.06 2.48 1h4pA1 TYR 155 HB3 -0.60 0.02 -0.01 -0.04 2.98 2.34 1h4pA1 TYR 155 HD2 -0.15 0.00 -0.02 -0.04 7.15 6.94 1h4pA1 TYR 155 HE2 0.24 -0.00 -0.09 -0.04 6.85 6.96 1h4pA1 LEU 156 H -0.24 0.47 -0.15 -0.55 8.37 7.90 1h4pA1 LEU 156 HA -0.07 0.02 0.39 -0.75 4.35 3.92 1h4pA1 LEU 156 HB2 -0.20 -0.04 0.06 -0.04 1.64 1.42 1h4pA1 LEU 156 HB3 -0.10 0.10 0.16 -0.04 1.64 1.75 1h4pA1 LEU 156 HG -0.21 0.04 -0.28 -0.04 1.64 1.15 1h4pA1 LEU 156 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 1h4pA1 LEU 156 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.59 1h4pA1 ASP 157 H -0.09 0.59 -0.15 -0.55 8.40 8.21 1h4pA1 ASP 157 HA 0.05 0.04 0.40 -0.75 4.63 4.36 1h4pA1 ASP 157 HB2 -0.06 0.11 0.14 -0.04 2.71 2.85 1h4pA1 ASP 157 HB3 0.02 -0.02 -0.00 -0.04 2.70 2.66 1h4pA1 GLN 158 H -0.27 0.46 -0.23 -0.55 8.47 7.89 1h4pA1 GLN 158 HA -0.45 0.03 0.44 -0.75 4.36 3.62 1h4pA1 GLN 158 HB2 -0.58 0.11 0.18 -0.04 2.15 1.82 1h4pA1 GLN 158 HB3 -1.04 -0.07 0.01 -0.04 2.02 0.88 1h4pA1 GLN 158 HG2 -0.20 -0.05 0.03 -0.04 2.40 2.15 1h4pA1 GLN 158 HG3 -0.26 0.32 0.09 -0.04 2.39 2.51 1h4pA1 GLN 158 HE21 -0.31 -0.01 -0.08 -0.04 6.97 6.53 1h4pA1 GLN 158 HE22 -0.41 -0.01 -0.30 -0.04 7.69 6.93 1h4pA1 ALA 159 H -0.48 0.65 -0.14 -0.55 8.40 7.89 1h4pA1 ALA 159 HA -0.96 -0.03 0.37 -0.75 4.34 2.97 1h4pA1 ALA 159 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1h4pA1 ILE 160 H -0.14 0.49 -0.24 -0.55 8.25 7.81 1h4pA1 ILE 160 HA 0.08 0.04 0.39 -0.75 4.18 3.94 1h4pA1 ILE 160 HB 0.09 0.11 0.13 -0.04 1.89 2.18 1h4pA1 ILE 160 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 1h4pA1 ILE 160 HG13 -0.04 0.20 0.04 -0.04 1.21 1.36 1h4pA1 ILE 160 HG23 0.25 -0.00 -0.08 -0.04 0.93 1.05 1h4pA1 ILE 160 HD13 -0.15 -0.03 -0.07 -0.04 0.88 0.59 1h4pA1 GLY 161 H -0.18 0.44 -0.27 -0.55 8.43 7.88 1h4pA1 GLY 161 HA2 0.02 0.04 0.45 -0.51 4.01 4.00 1h4pA1 GLY 161 HA3 -0.08 0.04 0.32 -0.51 4.01 3.79 1h4pA1 TRP 162 H -0.28 0.56 -0.06 -0.55 7.97 7.65 1h4pA1 TRP 162 HA -0.04 -0.00 0.38 -0.75 4.62 4.20 1h4pA1 TRP 162 HB2 -0.68 0.12 0.08 -0.04 3.23 2.71 1h4pA1 TRP 162 HB3 -0.26 -0.06 0.02 -0.04 3.23 2.89 1h4pA1 TRP 162 HD1 -0.06 0.01 -0.04 -0.04 7.22 7.08 1h4pA1 TRP 162 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.11 1h4pA1 TRP 162 HE3 -1.45 0.04 -0.16 -0.04 7.59 5.98 1h4pA1 TRP 162 HZ2 0.06 0.03 -0.01 -0.04 7.44 7.48 1h4pA1 TRP 162 HZ3 -0.43 0.03 -0.31 -0.04 7.13 6.38 1h4pA1 TRP 162 HH2 0.19 0.19 -0.04 -0.04 7.19 7.50 1h4pA1 ALA 163 H 0.20 0.53 -0.33 -0.55 8.40 8.25 1h4pA1 ALA 163 HA 0.36 -0.00 0.33 -0.75 4.34 4.27 1h4pA1 ALA 163 HB3 0.23 0.06 -0.01 -0.04 1.41 1.65 1h4pA1 ARG 164 H 0.12 0.52 -0.08 -0.55 8.46 8.46 1h4pA1 ARG 164 HA 0.07 0.07 0.41 -0.75 4.34 4.15 1h4pA1 ARG 164 HB2 0.07 0.02 0.14 -0.04 1.90 2.09 1h4pA1 ARG 164 HB3 0.06 0.04 0.17 -0.04 1.80 2.04 1h4pA1 ARG 164 HG2 0.04 -0.01 -0.17 -0.04 1.67 1.49 1h4pA1 ARG 164 HG3 0.04 0.00 0.03 -0.04 1.67 1.71 1h4pA1 ARG 164 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 1h4pA1 ARG 164 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1h4pA1 ASN 165 H 0.12 0.60 -0.19 -0.55 8.53 8.51 1h4pA1 ASN 165 HA 0.07 -0.04 0.36 -0.75 4.76 4.39 1h4pA1 ASN 165 HB2 0.18 0.12 0.20 -0.04 2.88 3.34 1h4pA1 ASN 165 HB3 0.10 -0.07 -0.05 -0.04 2.79 2.72 1h4pA1 ASN 165 HD21 0.12 -0.07 -0.03 -0.04 7.03 7.01 1h4pA1 ASN 165 HD22 0.12 -0.04 -0.02 -0.04 7.74 7.76 1h4pA1 ASN 166 H 0.13 0.36 -0.49 -0.55 8.53 7.99 1h4pA1 ASN 166 HA 0.05 0.13 0.85 -0.75 4.76 5.04 1h4pA1 ASN 166 HB2 0.14 0.05 -0.00 -0.04 2.88 3.03 1h4pA1 ASN 166 HB3 0.06 -0.01 0.13 -0.04 2.79 2.93 1h4pA1 ASN 166 HD21 0.05 -0.15 -0.13 -0.04 7.03 6.75 1h4pA1 ASN 166 HD22 0.18 0.40 -0.06 -0.04 7.74 8.21 1h4pA1 SER 167 H 0.06 0.43 -0.27 -0.55 8.46 8.13 1h4pA1 SER 167 HA 0.03 0.00 0.33 -0.75 4.49 4.11 1h4pA1 SER 167 HB2 0.02 0.13 -0.11 -0.04 3.95 3.95 1h4pA1 SER 167 HB3 0.01 -0.04 0.20 -0.04 3.93 4.06 1h4pA1 LEU 168 H 0.06 0.61 -0.05 -0.55 8.37 8.45 1h4pA1 LEU 168 HA -0.02 0.24 0.84 -0.75 4.35 4.65 1h4pA1 LEU 168 HB2 0.08 -0.13 -0.00 -0.04 1.64 1.54 1h4pA1 LEU 168 HB3 -0.05 -0.07 -0.16 -0.04 1.64 1.32 1h4pA1 LEU 168 HG 0.02 0.22 -0.35 -0.04 1.64 1.50 1h4pA1 LEU 168 HD13 -0.09 -0.05 -0.10 -0.04 0.93 0.65 1h4pA1 LEU 168 HD23 -0.04 -0.01 -0.22 -0.04 0.89 0.58 1h4pA1 LYS 169 H -0.07 0.67 0.32 -0.55 8.42 8.78 1h4pA1 LYS 169 HA -0.01 0.26 0.76 -0.75 4.32 4.58 1h4pA1 LYS 169 HB2 -0.16 -0.09 0.15 -0.04 1.87 1.74 1h4pA1 LYS 169 HB3 -0.11 -0.06 0.15 -0.04 1.79 1.73 1h4pA1 LYS 169 HG2 -0.10 0.10 0.08 -0.04 1.46 1.50 1h4pA1 LYS 169 HG3 -0.26 -0.12 0.03 -0.04 1.46 1.06 1h4pA1 LYS 169 HD2 -0.07 0.06 0.05 -0.04 1.69 1.69 1h4pA1 LYS 169 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1h4pA1 LYS 169 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1h4pA1 LYS 169 HE3 -0.03 -0.14 -0.00 -0.04 2.99 2.78 1h4pA1 VAL 170 H 0.06 0.61 0.44 -0.55 8.24 8.80 1h4pA1 VAL 170 HA 0.03 0.27 1.08 -0.75 4.13 4.75 1h4pA1 VAL 170 HB 0.09 -0.01 -0.10 -0.04 2.12 2.05 1h4pA1 VAL 170 HG13 0.06 -0.05 -0.25 -0.04 0.97 0.69 1h4pA1 VAL 170 HG23 0.10 0.02 -0.29 -0.04 0.95 0.73 1h4pA1 TRP 171 H 0.19 0.48 0.35 -0.55 7.97 8.44 1h4pA1 TRP 171 HA -0.01 0.36 0.88 -0.75 4.62 5.09 1h4pA1 TRP 171 HB2 -0.00 -0.04 0.09 -0.04 3.23 3.24 1h4pA1 TRP 171 HB3 0.01 -0.10 -0.20 -0.04 3.23 2.90 1h4pA1 TRP 171 HD1 0.02 0.15 -0.38 -0.04 7.22 6.97 1h4pA1 TRP 171 HE1 0.20 0.11 -0.27 -0.04 10.20 10.20 1h4pA1 TRP 171 HE3 0.05 -0.08 -0.22 -0.04 7.59 7.30 1h4pA1 TRP 171 HZ2 -0.23 0.06 -0.26 -0.04 7.44 6.97 1h4pA1 TRP 171 HZ3 0.07 -0.10 -0.19 -0.04 7.13 6.87 1h4pA1 TRP 171 HH2 -0.06 0.01 -0.26 -0.04 7.19 6.84 1h4pA1 VAL 172 H 0.01 0.66 0.29 -0.55 8.24 8.66 1h4pA1 VAL 172 HA -0.04 0.12 0.81 -0.75 4.13 4.27 1h4pA1 VAL 172 HB -0.15 0.03 0.18 -0.04 2.12 2.14 1h4pA1 VAL 172 HG13 -0.23 -0.02 -0.14 -0.04 0.97 0.54 1h4pA1 VAL 172 HG23 -0.43 0.02 -0.03 -0.04 0.95 0.46 1h4pA1 ASP 173 H 0.05 0.66 0.13 -0.55 8.40 8.69 1h4pA1 ASP 173 HA 0.04 0.12 0.92 -0.75 4.63 4.96 1h4pA1 ASP 173 HB2 0.25 0.02 -0.27 -0.04 2.71 2.68 1h4pA1 ASP 173 HB3 0.20 0.03 -0.31 -0.04 2.70 2.57 1h4pA1 LEU 174 H 0.01 0.59 0.08 -0.55 8.37 8.50 1h4pA1 LEU 174 HA -0.00 0.13 0.61 -0.75 4.35 4.34 1h4pA1 LEU 174 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 1h4pA1 LEU 174 HB3 0.02 0.15 0.06 -0.04 1.64 1.82 1h4pA1 LEU 174 HG 0.01 -0.14 -0.11 -0.04 1.64 1.36 1h4pA1 LEU 174 HD13 0.00 0.01 -0.04 -0.04 0.93 0.85 1h4pA1 LEU 174 HD23 0.09 0.06 0.06 -0.04 0.89 1.06 1h4pA1 HIS 175 H 0.07 0.60 0.39 -0.55 8.41 8.93 1h4pA1 HIS 175 HA 0.00 0.00 0.54 -0.75 4.63 4.42 1h4pA1 HIS 175 HB2 0.05 -0.01 0.11 -0.04 3.26 3.37 1h4pA1 HIS 175 HB3 0.03 -0.00 -0.13 -0.04 3.20 3.05 1h4pA1 HIS 175 HD2 0.14 0.34 0.05 -0.04 6.97 7.45 1h4pA1 HIS 175 HE1 0.19 0.01 -0.09 -0.04 7.75 7.82 1h4pA1 GLY 176 H -0.04 0.23 0.03 -0.55 8.43 8.11 1h4pA1 GLY 176 HA2 0.05 0.08 0.89 -0.51 4.01 4.53 1h4pA1 GLY 176 HA3 0.16 0.10 0.39 -0.51 4.01 4.16 1h4pA1 ALA 177 H 0.00 0.07 0.20 -0.55 8.40 8.13 1h4pA1 ALA 177 HA 0.03 0.21 0.95 -0.75 4.34 4.77 1h4pA1 ALA 177 HB3 -0.27 0.04 -0.04 -0.04 1.41 1.10 1h4pA1 ALA 178 H -0.49 0.20 0.12 -0.55 8.40 7.69 1h4pA1 ALA 178 HA -0.33 -0.01 0.42 -0.75 4.34 3.67 1h4pA1 ALA 178 HB3 -0.41 0.05 0.10 -0.04 1.41 1.11 1h4pA1 GLY 179 H 0.15 0.12 0.17 -0.55 8.43 8.33 1h4pA1 GLY 179 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 1h4pA1 GLY 179 HA3 0.03 0.15 0.36 -0.51 4.01 4.04 1h4pA1 SER 180 H 0.08 0.54 -0.44 -0.55 8.46 8.09 1h4pA1 SER 180 HA -0.00 -0.00 0.43 -0.75 4.49 4.16 1h4pA1 SER 180 HB2 -0.05 0.00 -0.05 -0.04 3.95 3.81 1h4pA1 SER 180 HB3 -0.16 0.31 0.10 -0.04 3.93 4.14 1h4pA1 GLN 181 H -0.19 0.13 0.18 -0.55 8.47 8.04 1h4pA1 GLN 181 HA -0.05 0.13 0.68 -0.75 4.36 4.37 1h4pA1 GLN 181 HB2 -0.65 0.01 0.09 -0.04 2.15 1.56 1h4pA1 GLN 181 HB3 -0.98 -0.03 -0.00 -0.04 2.02 0.96 1h4pA1 GLN 181 HG2 -0.27 0.07 -0.32 -0.04 2.40 1.84 1h4pA1 GLN 181 HG3 -0.37 0.18 -0.26 -0.04 2.39 1.89 1h4pA1 GLN 181 HE21 -0.15 0.25 -0.17 -0.04 6.97 6.86 1h4pA1 GLN 181 HE22 -0.25 0.61 -0.05 -0.04 7.69 7.96 1h4pA1 ASN 182 H -0.28 -0.17 0.04 -0.55 8.53 7.58 1h4pA1 ASN 182 HA -0.23 0.19 0.73 -0.75 4.76 4.71 1h4pA1 ASN 182 HB2 -1.55 0.01 0.12 -0.04 2.88 1.42 1h4pA1 ASN 182 HB3 -0.36 0.33 -0.03 -0.04 2.79 2.69 1h4pA1 ASN 182 HD21 -0.07 -0.02 -0.12 -0.04 7.03 6.77 1h4pA1 ASN 182 HD22 -0.13 0.52 -0.06 -0.04 7.74 8.03 1h4pA1 GLY 183 H -0.45 -0.01 0.21 -0.55 8.43 7.63 1h4pA1 GLY 183 HA2 -0.54 -0.00 0.50 -0.51 4.01 3.45 1h4pA1 GLY 183 HA3 -0.97 0.13 0.44 -0.51 4.01 3.09 1h4pA1 PHE 184 H -0.27 -0.03 -0.37 -0.55 8.34 7.11 1h4pA1 PHE 184 HA -0.13 0.25 0.70 -0.75 4.62 4.70 1h4pA1 PHE 184 HB2 -0.09 -0.07 -0.07 -0.04 3.15 2.88 1h4pA1 PHE 184 HB3 -0.13 -0.06 0.04 -0.04 3.06 2.87 1h4pA1 PHE 184 HD2 -0.11 0.00 -0.13 -0.04 7.28 7.01 1h4pA1 PHE 184 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.30 1h4pA1 PHE 184 HZ -0.37 0.02 -0.03 -0.04 7.32 6.90 1h4pA1 ASP 185 H 0.02 0.29 0.14 -0.55 8.40 8.30 1h4pA1 ASP 185 HA 0.02 0.01 0.33 -0.75 4.63 4.23 1h4pA1 ASP 185 HB2 -0.07 0.11 0.26 -0.04 2.71 2.97 1h4pA1 ASP 185 HB3 -0.07 0.09 0.21 -0.04 2.70 2.89 1h4pA1 ASN 186 H 0.08 0.10 -0.30 -0.55 8.53 7.86 1h4pA1 ASN 186 HA 0.17 0.20 0.39 -0.75 4.76 4.78 1h4pA1 ASN 186 HB2 0.24 0.06 0.07 -0.04 2.88 3.20 1h4pA1 ASN 186 HB3 0.07 -0.00 0.03 -0.04 2.79 2.85 1h4pA1 ASN 186 HD21 -0.25 0.06 -0.06 -0.04 7.03 6.74 1h4pA1 ASN 186 HD22 -0.19 0.02 -0.02 -0.04 7.74 7.52 1h4pA1 SER 187 H 0.13 0.37 -0.70 -0.55 8.46 7.71 1h4pA1 SER 187 HA 0.14 0.44 0.83 -0.75 4.49 5.15 1h4pA1 SER 187 HB2 0.02 -0.17 0.27 -0.04 3.95 4.03 1h4pA1 SER 187 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.94 1h4pA1 GLY 188 H 0.19 0.45 -0.26 -0.55 8.43 8.26 1h4pA1 GLY 188 HA2 0.18 -0.02 0.39 -0.51 4.01 4.04 1h4pA1 GLY 188 HA3 0.25 0.17 0.79 -0.51 4.01 4.70 1h4pA1 LEU 189 H 0.11 0.16 -0.44 -0.55 8.37 7.66 1h4pA1 LEU 189 HA -0.04 0.08 0.89 -0.75 4.35 4.52 1h4pA1 LEU 189 HB2 0.01 -0.03 -0.16 -0.04 1.64 1.41 1h4pA1 LEU 189 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.53 1h4pA1 LEU 189 HG -0.19 0.12 -0.32 -0.04 1.64 1.22 1h4pA1 LEU 189 HD13 -0.71 0.00 -0.03 -0.04 0.93 0.15 1h4pA1 LEU 189 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.53 1h4pA1 ARG 190 H -0.01 0.08 -0.03 -0.55 8.46 7.95 1h4pA1 ARG 190 HA -0.07 0.08 -0.02 -0.75 4.34 3.58 1h4pA1 ARG 190 HB2 -0.02 -0.07 -0.05 -0.04 1.90 1.71 1h4pA1 ARG 190 HB3 -0.03 0.03 -0.04 -0.04 1.80 1.72 1h4pA1 ARG 190 HG2 -0.03 0.09 0.03 -0.04 1.67 1.72 1h4pA1 ARG 190 HG3 -0.02 -0.10 0.02 -0.04 1.67 1.52 1h4pA1 ARG 190 HD2 -0.09 0.06 0.04 -0.04 3.22 3.20 1h4pA1 ARG 190 HD3 -0.06 -0.03 0.05 -0.04 3.22 3.14 1h4pA1 ASP 191 H -0.13 0.62 0.28 -0.55 8.40 8.62 1h4pA1 ASP 191 HA -0.06 0.06 0.38 -0.75 4.63 4.25 1h4pA1 ASP 191 HB2 -0.01 0.13 -0.09 -0.04 2.71 2.69 1h4pA1 ASP 191 HB3 0.06 0.00 0.19 -0.04 2.70 2.92 1h4pA1 SER 192 H -0.47 0.14 -0.08 -0.55 8.46 7.51 1h4pA1 SER 192 HA -0.05 0.16 0.78 -0.75 4.49 4.63 1h4pA1 SER 192 HB2 -0.13 0.07 -0.20 -0.04 3.95 3.66 1h4pA1 SER 192 HB3 -0.17 -0.04 -0.10 -0.04 3.93 3.58 1h4pA1 TYR 193 H 0.13 0.15 0.07 -0.55 8.29 8.09 1h4pA1 TYR 193 HA -0.02 0.17 0.72 -0.75 4.56 4.67 1h4pA1 TYR 193 HB2 -0.02 0.03 0.07 -0.04 3.06 3.10 1h4pA1 TYR 193 HB3 -0.03 0.02 0.07 -0.04 2.98 3.00 1h4pA1 TYR 193 HD2 -0.07 0.00 -0.25 -0.04 7.15 6.79 1h4pA1 TYR 193 HE2 -0.09 0.12 -0.22 -0.04 6.85 6.61 1h4pA1 LYS 194 H 0.03 0.55 0.09 -0.55 8.42 8.53 1h4pA1 LYS 194 HA 0.05 0.18 0.78 -0.75 4.32 4.58 1h4pA1 LYS 194 HB2 0.03 -0.00 0.17 -0.04 1.87 2.02 1h4pA1 LYS 194 HB3 0.02 -0.06 0.21 -0.04 1.79 1.92 1h4pA1 LYS 194 HG2 0.04 0.06 -0.01 -0.04 1.46 1.50 1h4pA1 LYS 194 HG3 0.05 -0.16 0.00 -0.04 1.46 1.31 1h4pA1 LYS 194 HD2 0.01 -0.02 0.06 -0.04 1.69 1.71 1h4pA1 LYS 194 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1h4pA1 LYS 194 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1h4pA1 LYS 194 HE3 0.03 -0.02 0.05 -0.04 2.99 3.00 1h4pA1 PHE 195 H 0.17 0.35 -0.45 -0.55 8.34 7.86 1h4pA1 PHE 195 HA -0.09 0.20 0.17 -0.75 4.62 4.14 1h4pA1 PHE 195 HB2 -0.09 -0.07 -0.47 -0.04 3.15 2.48 1h4pA1 PHE 195 HB3 -0.07 0.01 0.01 -0.04 3.06 2.97 1h4pA1 PHE 195 HD2 -0.15 0.00 -0.09 -0.04 7.28 7.01 1h4pA1 PHE 195 HE2 -0.44 0.02 -0.10 -0.04 7.38 6.81 1h4pA1 PHE 195 HZ -1.22 0.07 -0.12 -0.04 7.32 6.01 1h4pA1 LEU 196 H -0.10 0.14 -0.20 -0.55 8.37 7.66 1h4pA1 LEU 196 HA -0.54 0.17 0.42 -0.75 4.35 3.65 1h4pA1 LEU 196 HB2 -0.14 0.02 0.00 -0.04 1.64 1.48 1h4pA1 LEU 196 HB3 -0.20 0.01 0.06 -0.04 1.64 1.47 1h4pA1 LEU 196 HG -0.33 -0.03 -0.06 -0.04 1.64 1.18 1h4pA1 LEU 196 HD13 -0.09 -0.04 -0.02 -0.04 0.93 0.74 1h4pA1 LEU 196 HD23 -0.86 0.03 -0.21 -0.04 0.89 -0.19 1h4pA1 GLU 197 H -0.06 0.38 -0.57 -0.55 8.60 7.80 1h4pA1 GLU 197 HA -0.04 0.05 0.46 -0.75 4.29 4.01 1h4pA1 GLU 197 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 1h4pA1 GLU 197 HB3 -0.02 0.03 0.19 -0.04 1.99 2.15 1h4pA1 GLU 197 HG2 -0.01 -0.22 -0.07 -0.04 2.34 1.99 1h4pA1 GLU 197 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 1h4pA1 ASP 198 H -0.04 0.18 0.22 -0.55 8.40 8.22 1h4pA1 ASP 198 HA -0.05 0.12 0.28 -0.75 4.63 4.23 1h4pA1 ASP 198 HB2 -0.02 -0.06 0.10 -0.04 2.71 2.69 1h4pA1 ASP 198 HB3 -0.02 0.06 0.03 -0.04 2.70 2.73 1h4pA1 SER 199 H -0.01 0.05 -0.26 -0.55 8.46 7.69 1h4pA1 SER 199 HA -0.00 0.10 0.40 -0.75 4.49 4.24 1h4pA1 SER 199 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1h4pA1 SER 199 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 1h4pA1 ASN 200 H -0.02 0.22 -0.08 -0.55 8.53 8.11 1h4pA1 ASN 200 HA -0.03 -0.03 0.50 -0.75 4.76 4.45 1h4pA1 ASN 200 HB2 -0.02 0.26 0.15 -0.04 2.88 3.23 1h4pA1 ASN 200 HB3 -0.03 0.03 -0.08 -0.04 2.79 2.66 1h4pA1 ASN 200 HD21 0.02 -0.09 -0.01 -0.04 7.03 6.91 1h4pA1 ASN 200 HD22 0.01 0.48 0.07 -0.04 7.74 8.26 1h4pA1 LEU 201 H -0.06 0.64 -0.09 -0.55 8.37 8.31 1h4pA1 LEU 201 HA -0.03 -0.05 0.35 -0.75 4.35 3.87 1h4pA1 LEU 201 HB2 -0.20 0.08 -0.09 -0.04 1.64 1.39 1h4pA1 LEU 201 HB3 -0.07 0.05 -0.11 -0.04 1.64 1.47 1h4pA1 LEU 201 HG 0.02 0.04 -0.10 -0.04 1.64 1.55 1h4pA1 LEU 201 HD13 -0.33 -0.04 -0.05 -0.04 0.93 0.48 1h4pA1 LEU 201 HD23 -0.14 -0.00 -0.13 -0.04 0.89 0.57 1h4pA1 ALA 202 H -0.01 0.42 -0.53 -0.55 8.40 7.73 1h4pA1 ALA 202 HA 0.01 0.06 0.42 -0.75 4.34 4.07 1h4pA1 ALA 202 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 1h4pA1 VAL 203 H -0.01 0.39 -0.12 -0.55 8.24 7.96 1h4pA1 VAL 203 HA 0.03 0.09 0.49 -0.75 4.13 3.98 1h4pA1 VAL 203 HB -0.07 0.04 0.21 -0.04 2.12 2.26 1h4pA1 VAL 203 HG13 0.09 -0.03 -0.20 -0.04 0.97 0.80 1h4pA1 VAL 203 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 1h4pA1 THR 204 H -0.02 0.54 0.06 -0.55 8.28 8.30 1h4pA1 THR 204 HA 0.04 -0.04 0.44 -0.75 4.39 4.08 1h4pA1 THR 204 HB 0.14 0.18 0.11 -0.04 4.32 4.71 1h4pA1 THR 204 HG23 0.15 0.00 0.02 -0.04 1.22 1.35 1h4pA1 ILE 205 H 0.10 0.67 -0.22 -0.55 8.25 8.24 1h4pA1 ILE 205 HA 0.11 0.01 0.45 -0.75 4.18 4.00 1h4pA1 ILE 205 HB 0.03 0.11 0.18 -0.04 1.89 2.18 1h4pA1 ILE 205 HG12 0.29 -0.03 0.11 -0.04 1.49 1.82 1h4pA1 ILE 205 HG13 0.10 0.03 0.05 -0.04 1.21 1.34 1h4pA1 ILE 205 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.66 1h4pA1 ILE 205 HD13 0.00 -0.03 0.09 -0.04 0.88 0.91 1h4pA1 ASN 206 H 0.01 0.43 -0.20 -0.55 8.53 8.22 1h4pA1 ASN 206 HA -0.06 0.04 0.43 -0.75 4.76 4.41 1h4pA1 ASN 206 HB2 -0.00 0.16 0.20 -0.04 2.88 3.20 1h4pA1 ASN 206 HB3 0.02 0.03 0.12 -0.04 2.79 2.92 1h4pA1 ASN 206 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 1h4pA1 ASN 206 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.64 1h4pA1 VAL 207 H 0.04 0.50 -0.15 -0.55 8.24 8.08 1h4pA1 VAL 207 HA -0.01 0.04 0.46 -0.75 4.13 3.87 1h4pA1 VAL 207 HB 0.09 0.08 0.22 -0.04 2.12 2.47 1h4pA1 VAL 207 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.82 1h4pA1 VAL 207 HG23 0.17 0.03 0.03 -0.04 0.95 1.13 1h4pA1 LEU 208 H 0.02 0.67 -0.00 -0.55 8.37 8.51 1h4pA1 LEU 208 HA -0.06 -0.03 0.41 -0.75 4.35 3.92 1h4pA1 LEU 208 HB2 0.07 0.02 0.17 -0.04 1.64 1.86 1h4pA1 LEU 208 HB3 -0.06 0.11 0.19 -0.04 1.64 1.84 1h4pA1 LEU 208 HG -0.11 -0.01 -0.17 -0.04 1.64 1.31 1h4pA1 LEU 208 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.88 1h4pA1 LEU 208 HD23 -0.34 0.01 0.02 -0.04 0.89 0.54 1h4pA1 ASN 209 H -0.11 0.64 -0.17 -0.55 8.53 8.34 1h4pA1 ASN 209 HA -0.09 0.01 0.40 -0.75 4.76 4.33 1h4pA1 ASN 209 HB2 -0.25 0.11 0.14 -0.04 2.88 2.85 1h4pA1 ASN 209 HB3 -0.64 -0.03 0.00 -0.04 2.79 2.07 1h4pA1 ASN 209 HD21 -0.41 -0.03 -0.05 -0.04 7.03 6.49 1h4pA1 ASN 209 HD22 -0.43 -0.03 -0.03 -0.04 7.74 7.21 1h4pA1 TYR 210 H 0.03 0.43 -0.27 -0.55 8.29 7.93 1h4pA1 TYR 210 HA -0.05 0.02 0.43 -0.75 4.56 4.21 1h4pA1 TYR 210 HB2 -0.08 0.04 0.14 -0.04 3.06 3.12 1h4pA1 TYR 210 HB3 -0.23 0.14 0.21 -0.04 2.98 3.05 1h4pA1 TYR 210 HD2 -0.31 0.01 -0.07 -0.04 7.15 6.74 1h4pA1 TYR 210 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.86 1h4pA1 ILE 211 H -0.10 0.54 -0.13 -0.55 8.25 8.02 1h4pA1 ILE 211 HA -0.13 -0.04 0.40 -0.75 4.18 3.66 1h4pA1 ILE 211 HB -0.11 0.15 0.15 -0.04 1.89 2.04 1h4pA1 ILE 211 HG12 -0.50 -0.07 -0.03 -0.04 1.49 0.85 1h4pA1 ILE 211 HG13 -0.49 0.19 0.05 -0.04 1.21 0.92 1h4pA1 ILE 211 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.70 1h4pA1 ILE 211 HD13 -0.23 -0.04 -0.12 -0.04 0.88 0.45 1h4pA1 LEU 212 H -0.04 0.74 -0.05 -0.55 8.37 8.47 1h4pA1 LEU 212 HA -0.03 0.01 0.27 -0.75 4.35 3.84 1h4pA1 LEU 212 HB2 0.14 0.04 0.12 -0.04 1.64 1.90 1h4pA1 LEU 212 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 1h4pA1 LEU 212 HG -0.04 0.08 -0.01 -0.04 1.64 1.62 1h4pA1 LEU 212 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1h4pA1 LEU 212 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.69 1h4pA1 LYS 213 H -0.01 0.60 -0.21 -0.55 8.42 8.25 1h4pA1 LYS 213 HA -0.12 0.05 0.37 -0.75 4.32 3.87 1h4pA1 LYS 213 HB2 0.08 0.02 0.10 -0.04 1.87 2.03 1h4pA1 LYS 213 HB3 -0.14 0.04 0.16 -0.04 1.79 1.81 1h4pA1 LYS 213 HG2 -0.12 -0.02 -0.22 -0.04 1.46 1.05 1h4pA1 LYS 213 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 1h4pA1 LYS 213 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1h4pA1 LYS 213 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1h4pA1 LYS 213 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1h4pA1 LYS 213 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 1h4pA1 LYS 214 H -0.42 0.57 -0.05 -0.55 8.42 7.96 1h4pA1 LYS 214 HA -0.30 0.03 0.47 -0.75 4.32 3.76 1h4pA1 LYS 214 HB2 -0.77 -0.02 0.11 -0.04 1.87 1.15 1h4pA1 LYS 214 HB3 -0.94 0.04 0.16 -0.04 1.79 1.02 1h4pA1 LYS 214 HG2 -1.55 0.02 -0.31 -0.04 1.46 -0.43 1h4pA1 LYS 214 HG3 -0.42 -0.03 0.00 -0.04 1.46 0.97 1h4pA1 LYS 214 HD2 -0.32 -0.01 -0.02 -0.04 1.69 1.30 1h4pA1 LYS 214 HD3 -0.60 -0.03 -0.05 -0.04 1.68 0.96 1h4pA1 LYS 214 HE2 -0.38 0.01 -0.08 -0.04 2.99 2.50 1h4pA1 LYS 214 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.82 1h4pA1 TYR 215 H -0.32 0.63 -0.02 -0.55 8.29 8.04 1h4pA1 TYR 215 HA -0.46 0.08 0.60 -0.75 4.56 4.03 1h4pA1 TYR 215 HB2 -0.20 0.12 0.04 -0.04 3.06 2.98 1h4pA1 TYR 215 HB3 -0.25 -0.03 0.13 -0.04 2.98 2.79 1h4pA1 TYR 215 HD2 -0.70 0.08 0.02 -0.04 7.15 6.51 1h4pA1 TYR 215 HE2 -0.22 -0.03 -0.07 -0.04 6.85 6.49 1h4pA1 SER 216 H -0.06 0.27 -0.66 -0.55 8.46 7.46 1h4pA1 SER 216 HA 0.05 0.15 0.79 -0.75 4.49 4.73 1h4pA1 SER 216 HB2 -0.06 0.18 0.06 -0.04 3.95 4.09 1h4pA1 SER 216 HB3 -0.03 -0.17 0.10 -0.04 3.93 3.79 1h4pA1 ALA 217 H 0.06 0.23 -0.14 -0.55 8.40 8.00 1h4pA1 ALA 217 HA 0.01 0.13 0.54 -0.75 4.34 4.26 1h4pA1 ALA 217 HB3 0.04 0.02 0.16 -0.04 1.41 1.59 1h4pA1 GLU 218 H 0.01 0.17 0.19 -0.55 8.60 8.43 1h4pA1 GLU 218 HA 0.04 0.13 0.37 -0.75 4.29 4.08 1h4pA1 GLU 218 HB2 0.00 0.06 0.19 -0.04 2.09 2.31 1h4pA1 GLU 218 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.00 1h4pA1 GLU 218 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 1h4pA1 GLU 218 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.18 1h4pA1 GLU 219 H -0.05 0.07 -0.23 -0.55 8.60 7.84 1h4pA1 GLU 219 HA -0.09 0.09 0.36 -0.75 4.29 3.90 1h4pA1 GLU 219 HB2 -0.25 0.01 0.10 -0.04 2.09 1.92 1h4pA1 GLU 219 HB3 -0.14 -0.04 0.08 -0.04 1.99 1.85 1h4pA1 GLU 219 HG2 -0.25 -0.02 -0.09 -0.04 2.34 1.94 1h4pA1 GLU 219 HG3 -1.07 0.04 -0.27 -0.04 2.34 0.99 1h4pA1 TYR 220 H 0.10 0.54 -0.42 -0.55 8.29 7.96 1h4pA1 TYR 220 HA 0.05 0.14 0.98 -0.75 4.56 4.98 1h4pA1 TYR 220 HB2 0.05 0.15 -0.09 -0.04 3.06 3.13 1h4pA1 TYR 220 HB3 0.12 -0.01 0.07 -0.04 2.98 3.11 1h4pA1 TYR 220 HD2 0.03 0.05 0.03 -0.04 7.15 7.21 1h4pA1 TYR 220 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1h4pA1 LEU 221 H 0.12 0.26 -0.06 -0.55 8.37 8.14 1h4pA1 LEU 221 HA 0.14 0.21 0.34 -0.75 4.35 4.28 1h4pA1 LEU 221 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 1h4pA1 LEU 221 HB3 0.13 0.13 -0.00 -0.04 1.64 1.85 1h4pA1 LEU 221 HG 0.10 0.09 -0.26 -0.04 1.64 1.53 1h4pA1 LEU 221 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 1h4pA1 LEU 221 HD23 0.12 0.06 -0.04 -0.04 0.89 0.99 1h4pA1 ASP 222 H 0.08 0.06 -0.33 -0.55 8.40 7.66 1h4pA1 ASP 222 HA 0.09 0.15 0.45 -0.75 4.63 4.56 1h4pA1 ASP 222 HB2 0.05 -0.03 0.03 -0.04 2.71 2.72 1h4pA1 ASP 222 HB3 0.05 -0.03 -0.02 -0.04 2.70 2.66 1h4pA1 ILE 223 H 0.11 0.12 -0.21 -0.55 8.25 7.71 1h4pA1 ILE 223 HA 0.06 0.20 0.83 -0.75 4.18 4.52 1h4pA1 ILE 223 HB 0.14 -0.02 0.14 -0.04 1.89 2.10 1h4pA1 ILE 223 HG12 0.06 -0.08 -0.14 -0.04 1.49 1.28 1h4pA1 ILE 223 HG13 0.07 -0.05 0.03 -0.04 1.21 1.21 1h4pA1 ILE 223 HG23 0.10 0.06 -0.10 -0.04 0.93 0.94 1h4pA1 ILE 223 HD13 0.05 0.07 -0.08 -0.04 0.88 0.89 1h4pA1 VAL 224 H 0.16 0.61 0.19 -0.55 8.24 8.65 1h4pA1 VAL 224 HA 0.11 0.03 0.74 -0.75 4.13 4.26 1h4pA1 VAL 224 HB 0.15 0.16 0.15 -0.04 2.12 2.54 1h4pA1 VAL 224 HG13 0.03 -0.06 -0.10 -0.04 0.97 0.80 1h4pA1 VAL 224 HG23 0.09 -0.05 0.02 -0.04 0.95 0.97 1h4pA1 ILE 225 H 0.17 0.41 0.29 -0.55 8.25 8.57 1h4pA1 ILE 225 HA 0.13 0.32 0.89 -0.75 4.18 4.78 1h4pA1 ILE 225 HB -0.01 -0.11 0.10 -0.04 1.89 1.82 1h4pA1 ILE 225 HG12 0.03 0.02 0.04 -0.04 1.49 1.54 1h4pA1 ILE 225 HG13 0.33 -0.06 -0.21 -0.04 1.21 1.23 1h4pA1 ILE 225 HG23 -0.04 0.07 -0.26 -0.04 0.93 0.66 1h4pA1 ILE 225 HD13 -0.76 -0.02 -0.07 -0.04 0.88 -0.01 1h4pA1 GLY 226 H 0.09 0.19 -0.10 -0.55 8.43 8.08 1h4pA1 GLY 226 HA2 -0.14 0.32 0.43 -0.51 4.01 4.11 1h4pA1 GLY 226 HA3 -0.54 -0.05 0.26 -0.51 4.01 3.17 1h4pA1 ILE 227 H -0.24 0.53 0.21 -0.55 8.25 8.21 1h4pA1 ILE 227 HA -0.14 0.24 0.95 -0.75 4.18 4.47 1h4pA1 ILE 227 HB -0.11 0.02 0.07 -0.04 1.89 1.84 1h4pA1 ILE 227 HG12 -0.06 -0.03 -0.09 -0.04 1.49 1.27 1h4pA1 ILE 227 HG13 -0.04 0.01 -0.38 -0.04 1.21 0.75 1h4pA1 ILE 227 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.57 1h4pA1 ILE 227 HD13 -0.01 0.02 -0.27 -0.04 0.88 0.58 1h4pA1 GLU 228 H -0.15 0.60 0.22 -0.55 8.60 8.73 1h4pA1 GLU 228 HA -0.26 0.27 0.84 -0.75 4.29 4.39 1h4pA1 GLU 228 HB2 -0.22 0.03 -0.08 -0.04 2.09 1.78 1h4pA1 GLU 228 HB3 -0.02 -0.15 0.10 -0.04 1.99 1.88 1h4pA1 GLU 228 HG2 -0.03 -0.09 -0.36 -0.04 2.34 1.82 1h4pA1 GLU 228 HG3 -0.14 0.14 -0.14 -0.04 2.34 2.16 1h4pA1 LEU 229 H -0.12 0.52 0.32 -0.55 8.37 8.55 1h4pA1 LEU 229 HA -0.03 0.06 0.37 -0.75 4.35 4.00 1h4pA1 LEU 229 HB2 0.03 -0.06 0.11 -0.04 1.64 1.68 1h4pA1 LEU 229 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 1h4pA1 LEU 229 HG -0.11 0.13 0.10 -0.04 1.64 1.72 1h4pA1 LEU 229 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.81 1h4pA1 LEU 229 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.67 1h4pA1 ILE 230 H -0.01 0.12 -0.14 -0.55 8.25 7.67 1h4pA1 ILE 230 HA -0.04 0.30 0.40 -0.75 4.18 4.08 1h4pA1 ILE 230 HB 0.06 0.18 -0.10 -0.04 1.89 1.99 1h4pA1 ILE 230 HG12 -0.87 -0.10 -0.12 -0.04 1.49 0.36 1h4pA1 ILE 230 HG13 -0.35 0.11 -0.30 -0.04 1.21 0.63 1h4pA1 ILE 230 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.69 1h4pA1 ILE 230 HD13 -0.22 0.01 -0.13 -0.04 0.88 0.51 1h4pA1 ASN 231 H -0.13 0.44 0.13 -0.55 8.53 8.43 1h4pA1 ASN 231 HA -0.18 0.02 0.56 -0.75 4.76 4.41 1h4pA1 ASN 231 HB2 -0.06 0.01 -0.09 -0.04 2.88 2.70 1h4pA1 ASN 231 HB3 -0.46 0.06 0.10 -0.04 2.79 2.45 1h4pA1 ASN 231 HD21 -0.30 -0.04 -0.17 -0.04 7.03 6.47 1h4pA1 ASN 231 HD22 -0.75 0.07 -0.19 -0.04 7.74 6.82 1h4pA1 GLU 232 H -0.91 0.07 0.12 -0.55 8.60 7.34 1h4pA1 GLU 232 HA -1.08 -0.02 0.31 -0.75 4.29 2.74 1h4pA1 GLU 232 HB2 -0.06 0.02 -0.18 -0.04 2.09 1.84 1h4pA1 GLU 232 HB3 0.29 0.02 0.02 -0.04 1.99 2.29 1h4pA1 GLU 232 HG2 -0.96 0.01 0.01 -0.04 2.34 1.35 1h4pA1 GLU 232 HG3 -0.28 -0.04 -0.10 -0.04 2.34 1.88 1h4pA1 PRO 233 HA -0.13 0.09 0.44 -0.51 4.44 4.34 1h4pA1 PRO 233 HB2 0.11 0.02 -0.08 -0.04 2.28 2.29 1h4pA1 PRO 233 HB3 -0.14 0.00 -0.04 -0.04 2.02 1.80 1h4pA1 PRO 233 HG2 0.12 -0.05 0.06 -0.04 2.03 2.12 1h4pA1 PRO 233 HG3 0.07 0.09 -0.03 -0.04 2.03 2.13 1h4pA1 PRO 233 HD2 0.06 -0.13 0.07 -0.04 3.68 3.64 1h4pA1 PRO 233 HD3 -0.12 0.28 -0.36 -0.04 3.65 3.41 1h4pA1 LEU 234 H 0.01 0.64 0.31 -0.55 8.37 8.78 1h4pA1 LEU 234 HA 0.36 0.09 0.48 -0.75 4.35 4.53 1h4pA1 LEU 234 HB2 -0.16 -0.00 0.26 -0.04 1.64 1.70 1h4pA1 LEU 234 HB3 0.04 -0.02 0.25 -0.04 1.64 1.86 1h4pA1 LEU 234 HG -0.00 -0.12 -0.03 -0.04 1.64 1.45 1h4pA1 LEU 234 HD13 -0.13 0.02 -0.02 -0.04 0.93 0.75 1h4pA1 LEU 234 HD23 -0.03 0.03 0.02 -0.04 0.89 0.86 1h4pA1 GLY 235 H 0.28 0.50 0.18 -0.55 8.43 8.85 1h4pA1 GLY 235 HA2 0.08 -0.12 0.24 -0.51 4.01 3.71 1h4pA1 GLY 235 HA3 0.07 0.26 0.38 -0.51 4.01 4.22 1h4pA1 PRO 236 HA -0.01 0.06 0.43 -0.51 4.44 4.42 1h4pA1 PRO 236 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.19 1h4pA1 PRO 236 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1h4pA1 PRO 236 HG2 0.03 0.02 0.03 -0.04 2.03 2.08 1h4pA1 PRO 236 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 1h4pA1 PRO 236 HD2 0.11 -0.02 -0.17 -0.04 3.68 3.57 1h4pA1 PRO 236 HD3 0.15 0.33 0.14 -0.04 3.65 4.23 1h4pA1 VAL 237 H 0.01 0.40 -0.31 -0.55 8.24 7.79 1h4pA1 VAL 237 HA -0.04 0.21 0.97 -0.75 4.13 4.52 1h4pA1 VAL 237 HB -0.15 -0.04 0.13 -0.04 2.12 2.01 1h4pA1 VAL 237 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 1h4pA1 VAL 237 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.80 1h4pA1 LEU 238 H 0.02 0.43 -0.06 -0.55 8.37 8.21 1h4pA1 LEU 238 HA 0.02 0.15 0.87 -0.75 4.35 4.63 1h4pA1 LEU 238 HB2 0.07 0.06 -0.13 -0.04 1.64 1.60 1h4pA1 LEU 238 HB3 0.06 -0.14 -0.06 -0.04 1.64 1.46 1h4pA1 LEU 238 HG 0.09 0.19 -0.17 -0.04 1.64 1.71 1h4pA1 LEU 238 HD13 0.22 0.00 -0.16 -0.04 0.93 0.95 1h4pA1 LEU 238 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1h4pA1 ASP 239 H -0.01 0.12 0.07 -0.55 8.40 8.03 1h4pA1 ASP 239 HA -0.01 0.21 0.67 -0.75 4.63 4.74 1h4pA1 ASP 239 HB2 -0.02 0.12 0.11 -0.04 2.71 2.87 1h4pA1 ASP 239 HB3 -0.03 -0.05 0.24 -0.04 2.70 2.81 1h4pA1 MET 240 H -0.01 0.45 0.09 -0.55 8.47 8.45 1h4pA1 MET 240 HA 0.01 0.03 0.28 -0.75 4.52 4.09 1h4pA1 MET 240 HB2 -0.02 -0.00 0.10 -0.04 2.15 2.18 1h4pA1 MET 240 HB3 -0.05 0.03 -0.02 -0.04 2.03 1.95 1h4pA1 MET 240 HG2 -0.04 0.21 0.06 -0.04 2.63 2.83 1h4pA1 MET 240 HG3 -0.11 0.04 -0.01 -0.04 2.56 2.44 1h4pA1 MET 240 HE3 -0.20 0.01 -0.05 -0.04 2.10 1.81 1h4pA1 ASP 241 H -0.02 0.12 -0.22 -0.55 8.40 7.74 1h4pA1 ASP 241 HA -0.03 0.12 0.44 -0.75 4.63 4.41 1h4pA1 ASP 241 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.68 1h4pA1 ASP 241 HB3 -0.00 0.05 0.00 -0.04 2.70 2.71 1h4pA1 LYS 242 H -0.02 0.17 -0.21 -0.55 8.42 7.81 1h4pA1 LYS 242 HA -0.00 0.08 0.43 -0.75 4.32 4.08 1h4pA1 LYS 242 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 1h4pA1 LYS 242 HB3 -0.06 0.06 0.11 -0.04 1.79 1.87 1h4pA1 LYS 242 HG2 -0.08 0.00 -0.14 -0.04 1.46 1.20 1h4pA1 LYS 242 HG3 -0.03 0.01 0.06 -0.04 1.46 1.45 1h4pA1 LYS 242 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 1h4pA1 LYS 242 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.53 1h4pA1 LYS 242 HE2 -0.09 0.05 0.03 -0.04 2.99 2.95 1h4pA1 LYS 242 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 1h4pA1 MET 243 H -0.01 0.45 -0.15 -0.55 8.47 8.21 1h4pA1 MET 243 HA -0.01 0.04 0.31 -0.75 4.52 4.11 1h4pA1 MET 243 HB2 0.05 -0.04 -0.02 -0.04 2.15 2.10 1h4pA1 MET 243 HB3 0.09 0.13 0.07 -0.04 2.03 2.28 1h4pA1 MET 243 HG2 0.25 0.01 -0.26 -0.04 2.63 2.60 1h4pA1 MET 243 HG3 0.25 -0.04 -0.03 -0.04 2.56 2.70 1h4pA1 MET 243 HE3 0.29 0.03 -0.08 -0.04 2.10 2.29 1h4pA1 LYS 244 H 0.03 0.53 -0.17 -0.55 8.42 8.26 1h4pA1 LYS 244 HA 0.14 -0.02 0.44 -0.75 4.32 4.12 1h4pA1 LYS 244 HB2 0.01 0.08 0.19 -0.04 1.87 2.11 1h4pA1 LYS 244 HB3 0.11 -0.01 0.01 -0.04 1.79 1.86 1h4pA1 LYS 244 HG2 -0.59 -0.04 0.01 -0.04 1.46 0.80 1h4pA1 LYS 244 HG3 -0.15 0.20 0.08 -0.04 1.46 1.55 1h4pA1 LYS 244 HD2 -0.18 -0.03 -0.05 -0.04 1.69 1.39 1h4pA1 LYS 244 HD3 -0.46 -0.00 -0.03 -0.04 1.68 1.15 1h4pA1 LYS 244 HE2 -0.92 0.01 -0.07 -0.04 2.99 1.96 1h4pA1 LYS 244 HE3 -0.35 -0.04 -0.10 -0.04 2.99 2.46 1h4pA1 ASN 245 H 0.07 0.57 0.01 -0.55 8.53 8.65 1h4pA1 ASN 245 HA 0.12 0.07 0.56 -0.75 4.76 4.76 1h4pA1 ASN 245 HB2 0.04 0.02 0.09 -0.04 2.88 2.99 1h4pA1 ASN 245 HB3 0.05 -0.00 0.06 -0.04 2.79 2.86 1h4pA1 ASN 245 HD21 0.03 -0.07 0.04 -0.04 7.03 6.99 1h4pA1 ASN 245 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 1h4pA1 ASP 246 H 0.06 0.64 -0.06 -0.55 8.40 8.49 1h4pA1 ASP 246 HA 0.04 0.18 0.83 -0.75 4.63 4.92 1h4pA1 ASP 246 HB2 -0.00 0.21 0.09 -0.04 2.71 2.97 1h4pA1 ASP 246 HB3 0.00 -0.06 0.08 -0.04 2.70 2.69 1h4pA1 TYR 247 H 0.16 0.22 -0.24 -0.55 8.29 7.87 1h4pA1 TYR 247 HA 0.02 0.19 0.94 -0.75 4.56 4.96 1h4pA1 TYR 247 HB2 -0.06 -0.06 -0.14 -0.04 3.06 2.75 1h4pA1 TYR 247 HB3 0.07 0.09 0.18 -0.04 2.98 3.28 1h4pA1 TYR 247 HD2 0.11 0.03 -0.07 -0.04 7.15 7.18 1h4pA1 TYR 247 HE2 0.09 -0.05 -0.26 -0.04 6.85 6.59 1h4pA1 LEU 248 H 0.24 0.58 0.28 -0.55 8.37 8.93 1h4pA1 LEU 248 HA -0.01 0.04 0.48 -0.75 4.35 4.11 1h4pA1 LEU 248 HB2 0.36 0.04 0.23 -0.04 1.64 2.23 1h4pA1 LEU 248 HB3 0.30 0.01 0.02 -0.04 1.64 1.92 1h4pA1 LEU 248 HG 0.32 0.05 -0.04 -0.04 1.64 1.92 1h4pA1 LEU 248 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 1h4pA1 LEU 248 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.94 1h4pA1 ALA 249 H 0.22 0.81 0.20 -0.55 8.40 9.09 1h4pA1 ALA 249 HA 0.08 0.00 0.41 -0.75 4.34 4.09 1h4pA1 ALA 249 HB3 0.12 0.01 0.10 -0.04 1.41 1.61 1h4pA1 PRO 250 HA 0.05 0.03 0.40 -0.51 4.44 4.41 1h4pA1 PRO 250 HB2 -0.03 0.09 -0.13 -0.04 2.28 2.17 1h4pA1 PRO 250 HB3 0.00 -0.00 0.00 -0.04 2.02 1.98 1h4pA1 PRO 250 HG2 0.03 0.04 -0.26 -0.04 2.03 1.81 1h4pA1 PRO 250 HG3 0.04 0.07 0.01 -0.04 2.03 2.11 1h4pA1 PRO 250 HD2 0.04 -0.03 -0.78 -0.04 3.68 2.87 1h4pA1 PRO 250 HD3 0.09 0.16 -0.14 -0.04 3.65 3.72 1h4pA1 ALA 251 H -0.05 0.41 -0.42 -0.55 8.40 7.78 1h4pA1 ALA 251 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 1h4pA1 ALA 251 HB3 -0.17 0.05 0.11 -0.04 1.41 1.36 1h4pA1 TYR 252 H 0.12 0.44 -0.09 -0.55 8.29 8.22 1h4pA1 TYR 252 HA -0.09 0.06 0.43 -0.75 4.56 4.20 1h4pA1 TYR 252 HB2 -0.05 -0.01 0.11 -0.04 3.06 3.08 1h4pA1 TYR 252 HB3 0.01 0.08 0.15 -0.04 2.98 3.18 1h4pA1 TYR 252 HD2 -0.11 -0.01 -0.22 -0.04 7.15 6.76 1h4pA1 TYR 252 HE2 -0.33 0.12 -0.02 -0.04 6.85 6.58 1h4pA1 GLU 253 H 0.15 0.49 -0.15 -0.55 8.60 8.54 1h4pA1 GLU 253 HA 0.08 0.02 0.40 -0.75 4.29 4.03 1h4pA1 GLU 253 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 1h4pA1 GLU 253 HB3 0.07 0.13 0.18 -0.04 1.99 2.33 1h4pA1 GLU 253 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 1h4pA1 GLU 253 HG3 0.04 -0.01 -0.25 -0.04 2.34 2.08 1h4pA1 TYR 254 H 0.12 0.64 -0.11 -0.55 8.29 8.39 1h4pA1 TYR 254 HA -0.06 -0.03 0.41 -0.75 4.56 4.13 1h4pA1 TYR 254 HB2 -0.05 0.02 0.12 -0.04 3.06 3.11 1h4pA1 TYR 254 HB3 -0.08 0.13 0.17 -0.04 2.98 3.16 1h4pA1 TYR 254 HD2 -0.06 0.02 -0.02 -0.04 7.15 7.04 1h4pA1 TYR 254 HE2 -0.06 0.08 0.02 -0.04 6.85 6.85 1h4pA1 LEU 255 H -0.07 0.60 -0.10 -0.55 8.37 8.25 1h4pA1 LEU 255 HA -0.29 -0.01 0.45 -0.75 4.35 3.75 1h4pA1 LEU 255 HB2 -0.13 -0.04 0.08 -0.04 1.64 1.51 1h4pA1 LEU 255 HB3 -0.32 0.08 0.18 -0.04 1.64 1.54 1h4pA1 LEU 255 HG -0.26 0.12 -0.24 -0.04 1.64 1.21 1h4pA1 LEU 255 HD13 -0.13 -0.05 -0.03 -0.04 0.93 0.68 1h4pA1 LEU 255 HD23 -0.20 -0.00 -0.12 -0.04 0.89 0.53 1h4pA1 ARG 256 H -0.38 0.62 0.05 -0.55 8.46 8.20 1h4pA1 ARG 256 HA -0.27 0.18 0.69 -0.75 4.34 4.18 1h4pA1 ARG 256 HB2 -0.40 0.01 0.13 -0.04 1.90 1.60 1h4pA1 ARG 256 HB3 -0.32 -0.03 0.04 -0.04 1.80 1.45 1h4pA1 ARG 256 HG2 -0.87 -0.05 0.05 -0.04 1.67 0.75 1h4pA1 ARG 256 HG3 -1.93 -0.06 0.07 -0.04 1.67 -0.29 1h4pA1 ARG 256 HD2 -1.03 -0.07 0.03 -0.04 3.22 2.11 1h4pA1 ARG 256 HD3 -0.73 0.14 0.06 -0.04 3.22 2.65 1h4pA1 ASN 257 H -0.14 0.59 0.07 -0.55 8.53 8.50 1h4pA1 ASN 257 HA -0.07 0.22 0.95 -0.75 4.76 5.11 1h4pA1 ASN 257 HB2 -0.04 0.08 0.09 -0.04 2.88 2.97 1h4pA1 ASN 257 HB3 -0.04 -0.06 0.07 -0.04 2.79 2.73 1h4pA1 ASN 257 HD21 -0.03 -0.01 -0.11 -0.04 7.03 6.84 1h4pA1 ASN 257 HD22 -0.04 0.14 -0.22 -0.04 7.74 7.58 1h4pA1 ASN 258 H -0.18 0.25 0.01 -0.55 8.53 8.07 1h4pA1 ASN 258 HA -0.09 0.12 0.81 -0.75 4.76 4.84 1h4pA1 ASN 258 HB2 -0.05 -0.09 0.11 -0.04 2.88 2.80 1h4pA1 ASN 258 HB3 -0.53 0.18 0.30 -0.04 2.79 2.69 1h4pA1 ASN 258 HD21 0.11 -0.05 -0.01 -0.04 7.03 7.04 1h4pA1 ASN 258 HD22 0.14 -0.04 0.00 -0.04 7.74 7.81 1h4pA1 ILE 259 H -0.46 0.68 0.25 -0.55 8.25 8.17 1h4pA1 ILE 259 HA -0.23 -0.00 0.43 -0.75 4.18 3.62 1h4pA1 ILE 259 HB -0.29 0.20 0.20 -0.04 1.89 1.97 1h4pA1 ILE 259 HG12 -1.08 0.14 -0.00 -0.04 1.49 0.51 1h4pA1 ILE 259 HG13 -0.43 -0.05 -0.13 -0.04 1.21 0.56 1h4pA1 ILE 259 HG23 -0.15 -0.00 -0.08 -0.04 0.93 0.65 1h4pA1 ILE 259 HD13 -0.39 -0.02 -0.04 -0.04 0.88 0.39 1h4pA1 LYS 260 H -0.18 0.03 -0.47 -0.55 8.42 7.25 1h4pA1 LYS 260 HA -0.09 0.32 0.27 -0.75 4.32 4.06 1h4pA1 LYS 260 HB2 -0.06 0.15 -0.05 -0.04 1.87 1.86 1h4pA1 LYS 260 HB3 -0.03 -0.11 0.16 -0.04 1.79 1.78 1h4pA1 LYS 260 HG2 -0.06 0.12 -0.08 -0.04 1.46 1.40 1h4pA1 LYS 260 HG3 -0.08 0.09 -0.66 -0.04 1.46 0.76 1h4pA1 LYS 260 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.50 1h4pA1 LYS 260 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.53 1h4pA1 LYS 260 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.96 1h4pA1 LYS 260 HE3 -0.04 0.12 0.02 -0.04 2.99 3.04 1h4pA1 SER 261 H -0.12 0.44 0.13 -0.55 8.46 8.36 1h4pA1 SER 261 HA 0.01 0.15 0.89 -0.75 4.49 4.79 1h4pA1 SER 261 HB2 -0.04 0.08 -0.07 -0.04 3.95 3.87 1h4pA1 SER 261 HB3 -0.08 -0.03 0.03 -0.04 3.93 3.81 1h4pA1 ASP 262 H 0.13 0.18 0.12 -0.55 8.40 8.27 1h4pA1 ASP 262 HA 0.26 0.20 0.78 -0.75 4.63 5.11 1h4pA1 ASP 262 HB2 0.56 -0.06 0.15 -0.04 2.71 3.32 1h4pA1 ASP 262 HB3 0.37 -0.02 0.02 -0.04 2.70 3.03 1h4pA1 GLN 263 H 0.06 -0.00 -0.35 -0.55 8.47 7.63 1h4pA1 GLN 263 HA 0.17 0.15 0.38 -0.75 4.36 4.30 1h4pA1 GLN 263 HB2 0.05 0.04 0.09 -0.04 2.15 2.29 1h4pA1 GLN 263 HB3 -0.02 -0.06 -0.05 -0.04 2.02 1.85 1h4pA1 GLN 263 HG2 0.01 -0.02 -0.16 -0.04 2.40 2.18 1h4pA1 GLN 263 HG3 0.01 0.06 -0.29 -0.04 2.39 2.12 1h4pA1 GLN 263 HE21 0.11 0.57 -0.02 -0.04 6.97 7.59 1h4pA1 GLN 263 HE22 0.08 0.23 0.03 -0.04 7.69 7.99 1h4pA1 VAL 264 H 0.16 0.14 0.06 -0.55 8.24 8.06 1h4pA1 VAL 264 HA 0.16 0.27 0.77 -0.75 4.13 4.58 1h4pA1 VAL 264 HB 0.26 0.16 0.06 -0.04 2.12 2.56 1h4pA1 VAL 264 HG13 0.28 -0.05 -0.28 -0.04 0.97 0.88 1h4pA1 VAL 264 HG23 0.43 0.02 0.11 -0.04 0.95 1.47 1h4pA1 ILE 265 H -0.02 0.65 0.39 -0.55 8.25 8.72 1h4pA1 ILE 265 HA -0.15 0.17 0.98 -0.75 4.18 4.43 1h4pA1 ILE 265 HB -0.11 -0.08 0.04 -0.04 1.89 1.70 1h4pA1 ILE 265 HG12 -0.03 0.29 0.21 -0.04 1.49 1.93 1h4pA1 ILE 265 HG13 -0.08 -0.17 0.07 -0.04 1.21 0.98 1h4pA1 ILE 265 HG23 -0.12 0.03 -0.07 -0.04 0.93 0.73 1h4pA1 ILE 265 HD13 0.08 -0.03 -0.04 -0.04 0.88 0.85 1h4pA1 ILE 266 H -0.30 0.69 0.27 -0.55 8.25 8.37 1h4pA1 ILE 266 HA -0.38 0.31 0.90 -0.75 4.18 4.25 1h4pA1 ILE 266 HB -0.57 -0.18 -0.08 -0.04 1.89 1.02 1h4pA1 ILE 266 HG12 -0.76 -0.03 -0.35 -0.04 1.49 0.31 1h4pA1 ILE 266 HG13 -2.17 -0.04 -0.31 -0.04 1.21 -1.34 1h4pA1 ILE 266 HG23 -0.69 -0.01 -0.29 -0.04 0.93 -0.10 1h4pA1 ILE 266 HD13 -0.79 0.06 -0.30 -0.04 0.88 -0.18 1h4pA1 ILE 267 H -0.34 0.84 0.28 -0.55 8.25 8.48 1h4pA1 ILE 267 HA -0.25 0.04 1.01 -0.75 4.18 4.23 1h4pA1 ILE 267 HB -0.55 0.04 0.05 -0.04 1.89 1.39 1h4pA1 ILE 267 HG12 -0.16 -0.03 -0.10 -0.04 1.49 1.16 1h4pA1 ILE 267 HG13 -0.22 0.01 -0.32 -0.04 1.21 0.64 1h4pA1 ILE 267 HG23 -0.84 0.02 -0.15 -0.04 0.93 -0.07 1h4pA1 ILE 267 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.66 1h4pA1 HIS 268 H -0.16 0.17 0.17 -0.55 8.41 8.04 1h4pA1 HIS 268 HA -0.35 0.14 0.63 -0.75 4.63 4.30 1h4pA1 HIS 268 HB2 -0.25 0.01 0.20 -0.04 3.26 3.18 1h4pA1 HIS 268 HB3 -0.26 0.13 0.23 -0.04 3.20 3.25 1h4pA1 HIS 268 HD2 -0.86 0.08 0.03 -0.04 6.97 6.18 1h4pA1 HIS 268 HE1 -1.63 0.07 0.00 -0.04 7.75 6.15 1h4pA1 ASP 269 H -1.11 0.52 0.35 -0.55 8.40 7.60 1h4pA1 ASP 269 HA -0.45 0.18 0.36 -0.75 4.63 3.96 1h4pA1 ASP 269 HB2 0.28 0.06 0.13 -0.04 2.71 3.14 1h4pA1 ASP 269 HB3 -0.28 0.07 0.04 -0.04 2.70 2.49 1h4pA1 ALA 270 H -0.32 0.02 -0.51 -0.55 8.40 7.04 1h4pA1 ALA 270 HA 0.06 0.21 0.33 -0.75 4.34 4.18 1h4pA1 ALA 270 HB3 0.24 0.03 -0.00 -0.04 1.41 1.63 1h4pA1 PHE 271 H -0.38 -0.03 -0.44 -0.55 8.34 6.93 1h4pA1 PHE 271 HA 0.08 0.01 0.24 -0.75 4.62 4.19 1h4pA1 PHE 271 HB2 0.07 0.21 0.14 -0.04 3.15 3.52 1h4pA1 PHE 271 HB3 0.08 -0.01 0.18 -0.04 3.06 3.27 1h4pA1 PHE 271 HD2 0.12 0.06 -0.12 -0.04 7.28 7.30 1h4pA1 PHE 271 HE2 0.14 0.07 -0.21 -0.04 7.38 7.33 1h4pA1 PHE 271 HZ 0.23 -0.03 -0.08 -0.04 7.32 7.40 1h4pA1 GLN 272 H 0.07 0.41 -0.25 -0.55 8.47 8.15 1h4pA1 GLN 272 HA -0.07 0.10 0.56 -0.75 4.36 4.19 1h4pA1 GLN 272 HB2 -0.16 0.01 0.06 -0.04 2.15 2.02 1h4pA1 GLN 272 HB3 -0.62 0.01 0.08 -0.04 2.02 1.45 1h4pA1 GLN 272 HG2 -0.26 0.04 -0.06 -0.04 2.40 2.07 1h4pA1 GLN 272 HG3 -1.57 -0.06 -0.03 -0.04 2.39 0.69 1h4pA1 GLN 272 HE21 -0.21 0.01 -0.12 -0.04 6.97 6.60 1h4pA1 GLN 272 HE22 -0.31 -0.06 -0.07 -0.04 7.69 7.21 1h4pA1 PRO 273 HA 0.08 0.07 0.47 -0.51 4.44 4.55 1h4pA1 PRO 273 HB2 0.11 0.10 0.08 -0.04 2.28 2.53 1h4pA1 PRO 273 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 1h4pA1 PRO 273 HG2 0.15 0.03 0.01 -0.04 2.03 2.18 1h4pA1 PRO 273 HG3 0.08 0.04 0.07 -0.04 2.03 2.17 1h4pA1 PRO 273 HD2 -0.05 0.05 0.21 -0.04 3.68 3.84 1h4pA1 PRO 273 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 1h4pA1 TYR 274 H 0.13 0.11 0.14 -0.55 8.29 8.12 1h4pA1 TYR 274 HA 0.18 0.02 0.40 -0.75 4.56 4.40 1h4pA1 TYR 274 HB2 0.11 -0.01 0.10 -0.04 3.06 3.22 1h4pA1 TYR 274 HB3 0.13 0.11 -0.03 -0.04 2.98 3.14 1h4pA1 TYR 274 HD2 -0.03 -0.01 -0.04 -0.04 7.15 7.03 1h4pA1 TYR 274 HE2 -0.28 0.03 0.02 -0.04 6.85 6.58 1h4pA1 ASN 275 H 0.30 0.13 0.15 -0.55 8.53 8.57 1h4pA1 ASN 275 HA 0.20 -0.04 0.37 -0.75 4.76 4.53 1h4pA1 ASN 275 HB2 0.15 0.29 0.18 -0.04 2.88 3.47 1h4pA1 ASN 275 HB3 0.11 -0.03 0.12 -0.04 2.79 2.95 1h4pA1 ASN 275 HD21 0.10 0.12 -0.25 -0.04 7.03 6.97 1h4pA1 ASN 275 HD22 0.10 -0.08 0.02 -0.04 7.74 7.75 1h4pA1 TYR 276 H 0.33 0.46 -0.54 -0.55 8.29 7.98 1h4pA1 TYR 276 HA -0.06 0.07 0.31 -0.75 4.56 4.13 1h4pA1 TYR 276 HB2 -0.05 0.08 0.03 -0.04 3.06 3.08 1h4pA1 TYR 276 HB3 -0.07 0.01 0.01 -0.04 2.98 2.89 1h4pA1 TYR 276 HD2 -1.28 0.01 -0.16 -0.04 7.15 5.68 1h4pA1 TYR 276 HE2 -1.21 -0.02 -0.07 -0.04 6.85 5.50 1h4pA1 TRP 277 H 0.46 0.07 -0.26 -0.55 7.97 7.70 1h4pA1 TRP 277 HA -0.02 0.15 0.60 -0.75 4.62 4.59 1h4pA1 TRP 277 HB2 0.13 -0.00 -0.06 -0.04 3.23 3.25 1h4pA1 TRP 277 HB3 0.07 0.07 0.03 -0.04 3.23 3.36 1h4pA1 TRP 277 HD1 0.19 -0.02 -0.04 -0.04 7.22 7.31 1h4pA1 TRP 277 HE1 -0.06 0.27 0.07 -0.04 10.20 10.44 1h4pA1 TRP 277 HE3 -0.03 0.01 -0.07 -0.04 7.59 7.46 1h4pA1 TRP 277 HZ2 -0.09 -0.01 -0.22 -0.04 7.44 7.08 1h4pA1 TRP 277 HZ3 -0.84 -0.05 -0.07 -0.04 7.13 6.13 1h4pA1 TRP 277 HH2 -0.12 -0.07 -0.09 -0.04 7.19 6.87 1h4pA1 ASP 278 H 0.17 0.42 -0.47 -0.55 8.40 7.97 1h4pA1 ASP 278 HA 0.15 0.04 0.31 -0.75 4.63 4.37 1h4pA1 ASP 278 HB2 0.05 0.17 0.12 -0.04 2.71 3.01 1h4pA1 ASP 278 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1h4pA1 ASP 279 H -0.00 0.18 -0.34 -0.55 8.40 7.69 1h4pA1 ASP 279 HA 0.00 0.16 0.65 -0.75 4.63 4.69 1h4pA1 ASP 279 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.74 1h4pA1 ASP 279 HB3 -0.04 -0.00 0.02 -0.04 2.70 2.64 1h4pA1 PHE 280 H 0.30 0.57 -0.48 -0.55 8.34 8.17 1h4pA1 PHE 280 HA -0.07 0.07 0.82 -0.75 4.62 4.68 1h4pA1 PHE 280 HB2 0.02 -0.05 -0.05 -0.04 3.15 3.03 1h4pA1 PHE 280 HB3 0.31 0.12 0.03 -0.04 3.06 3.48 1h4pA1 PHE 280 HD2 0.09 0.04 -0.07 -0.04 7.28 7.30 1h4pA1 PHE 280 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 1h4pA1 PHE 280 HZ 0.07 -0.01 0.01 -0.04 7.32 7.34 1h4pA1 MET 281 H -0.93 0.09 0.08 -0.55 8.47 7.16 1h4pA1 MET 281 HA -1.80 0.01 0.30 -0.75 4.52 2.27 1h4pA1 MET 281 HB2 -0.45 0.12 -0.10 -0.04 2.15 1.68 1h4pA1 MET 281 HB3 -0.76 0.02 0.06 -0.04 2.03 1.31 1h4pA1 MET 281 HG2 -1.41 0.02 0.00 -0.04 2.63 1.21 1h4pA1 MET 281 HG3 -2.03 -0.10 -0.14 -0.04 2.56 0.24 1h4pA1 MET 281 HE3 -0.10 0.01 -0.13 -0.04 2.10 1.84 1h4pA1 THR 282 H -0.26 -0.00 -0.18 -0.55 8.28 7.29 1h4pA1 THR 282 HA -0.12 0.32 0.53 -0.75 4.39 4.37 1h4pA1 THR 282 HB -0.06 -0.05 0.12 -0.04 4.32 4.29 1h4pA1 THR 282 HG23 -0.06 0.10 -0.16 -0.04 1.22 1.06 1h4pA1 GLU 283 H -0.06 0.23 0.22 -0.55 8.60 8.45 1h4pA1 GLU 283 HA 0.09 0.45 0.56 -0.75 4.29 4.62 1h4pA1 GLU 283 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 1h4pA1 GLU 283 HB3 0.03 0.00 0.06 -0.04 1.99 2.03 1h4pA1 GLU 283 HG2 0.03 0.17 0.16 -0.04 2.34 2.66 1h4pA1 GLU 283 HG3 -0.07 0.03 0.15 -0.04 2.34 2.40 1h4pA1 ASN 284 H 0.00 0.08 -0.10 -0.55 8.53 7.97 1h4pA1 ASN 284 HA 0.02 0.11 0.39 -0.75 4.76 4.52 1h4pA1 ASN 284 HB2 0.00 -0.04 0.06 -0.04 2.88 2.85 1h4pA1 ASN 284 HB3 0.01 0.04 -0.04 -0.04 2.79 2.75 1h4pA1 ASN 284 HD21 0.00 0.02 0.02 -0.04 7.03 7.02 1h4pA1 ASN 284 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 1h4pA1 ASP 285 H 0.08 0.16 -0.57 -0.55 8.40 7.52 1h4pA1 ASP 285 HA 0.04 0.16 0.67 -0.75 4.63 4.75 1h4pA1 ASP 285 HB2 0.25 0.02 0.03 -0.04 2.71 2.97 1h4pA1 ASP 285 HB3 0.21 0.01 0.13 -0.04 2.70 3.01 1h4pA1 GLY 286 H 0.07 0.52 -0.54 -0.55 8.43 7.94 1h4pA1 GLY 286 HA2 0.08 0.05 0.27 -0.51 4.01 3.89 1h4pA1 GLY 286 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 1h4pA1 TYR 287 H 0.23 0.27 -0.15 -0.55 8.29 8.09 1h4pA1 TYR 287 HA -0.16 0.12 0.61 -0.75 4.56 4.38 1h4pA1 TYR 287 HB2 -0.18 0.11 -0.43 -0.04 3.06 2.52 1h4pA1 TYR 287 HB3 -0.39 0.02 -0.12 -0.04 2.98 2.44 1h4pA1 TYR 287 HD2 -0.97 0.06 -0.13 -0.04 7.15 6.07 1h4pA1 TYR 287 HE2 -0.42 -0.02 -0.02 -0.04 6.85 6.35 1h4pA1 TRP 288 H -0.09 0.32 0.18 -0.55 7.97 7.83 1h4pA1 TRP 288 HA -0.07 0.07 0.58 -0.75 4.62 4.44 1h4pA1 TRP 288 HB2 0.04 -0.08 0.09 -0.04 3.23 3.23 1h4pA1 TRP 288 HB3 0.00 0.09 -0.11 -0.04 3.23 3.17 1h4pA1 TRP 288 HD1 0.01 0.16 -0.23 -0.04 7.22 7.12 1h4pA1 TRP 288 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.14 1h4pA1 TRP 288 HE3 0.26 -0.06 -0.26 -0.04 7.59 7.49 1h4pA1 TRP 288 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.31 1h4pA1 TRP 288 HZ3 0.16 0.13 0.00 -0.04 7.13 7.38 1h4pA1 TRP 288 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.06 1h4pA1 GLY 289 H 0.03 0.10 0.16 -0.55 8.43 8.17 1h4pA1 GLY 289 HA2 0.43 0.01 0.36 -0.51 4.01 4.31 1h4pA1 GLY 289 HA3 0.37 0.22 0.50 -0.51 4.01 4.59 1h4pA1 VAL 290 H -0.23 0.09 -0.01 -0.55 8.24 7.53 1h4pA1 VAL 290 HA -0.03 0.28 1.02 -0.75 4.13 4.64 1h4pA1 VAL 290 HB -0.07 0.02 0.03 -0.04 2.12 2.05 1h4pA1 VAL 290 HG13 -0.24 -0.02 -0.19 -0.04 0.97 0.48 1h4pA1 VAL 290 HG23 0.04 0.01 -0.29 -0.04 0.95 0.67 1h4pA1 THR 291 H -0.11 0.72 0.29 -0.55 8.28 8.63 1h4pA1 THR 291 HA 0.09 0.24 0.93 -0.75 4.39 4.90 1h4pA1 THR 291 HB -0.28 -0.02 -0.06 -0.04 4.32 3.93 1h4pA1 THR 291 HG23 -0.13 -0.00 -0.46 -0.04 1.22 0.59 1h4pA1 ILE 292 H -0.07 0.69 0.20 -0.55 8.25 8.52 1h4pA1 ILE 292 HA -0.43 0.22 0.78 -0.75 4.18 4.00 1h4pA1 ILE 292 HB -0.23 0.07 0.11 -0.04 1.89 1.80 1h4pA1 ILE 292 HG12 -0.20 0.09 -0.08 -0.04 1.49 1.26 1h4pA1 ILE 292 HG13 -0.06 -0.10 -0.09 -0.04 1.21 0.93 1h4pA1 ILE 292 HG23 -0.63 -0.03 -0.18 -0.04 0.93 0.04 1h4pA1 ILE 292 HD13 -0.67 0.01 -0.17 -0.04 0.88 0.01 1h4pA1 ASP 293 H -0.39 0.58 0.20 -0.55 8.40 8.24 1h4pA1 ASP 293 HA -0.02 0.39 0.96 -0.75 4.63 5.22 1h4pA1 ASP 293 HB2 0.03 0.07 -0.16 -0.04 2.71 2.61 1h4pA1 ASP 293 HB3 -0.10 -0.12 -0.04 -0.04 2.70 2.39 1h4pA1 HIS 294 H -0.04 0.50 0.24 -0.55 8.41 8.57 1h4pA1 HIS 294 HA -0.29 0.02 0.92 -0.75 4.63 4.52 1h4pA1 HIS 294 HB2 -0.06 0.06 0.07 -0.04 3.26 3.29 1h4pA1 HIS 294 HB3 -0.37 0.08 -0.04 -0.04 3.20 2.83 1h4pA1 HIS 294 HD2 0.02 0.10 -0.06 -0.04 6.97 6.98 1h4pA1 HIS 294 HE1 0.26 -0.03 -0.08 -0.04 7.75 7.87 1h4pA1 HIS 295 H -0.14 0.11 0.21 -0.55 8.41 8.05 1h4pA1 HIS 295 HA -0.20 0.20 0.91 -0.75 4.63 4.79 1h4pA1 HIS 295 HB2 0.12 -0.05 0.08 -0.04 3.26 3.37 1h4pA1 HIS 295 HB3 0.02 0.02 -0.04 -0.04 3.20 3.15 1h4pA1 HIS 295 HD2 0.06 0.06 -0.63 -0.04 6.97 6.41 1h4pA1 HIS 295 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.55 1h4pA1 HIS 296 H -0.41 0.70 0.29 -0.55 8.41 8.44 1h4pA1 HIS 296 HA -0.46 0.12 0.96 -0.75 4.63 4.50 1h4pA1 HIS 296 HB2 -0.68 0.03 0.12 -0.04 3.26 2.70 1h4pA1 HIS 296 HB3 -2.94 0.01 -0.03 -0.04 3.20 0.20 1h4pA1 HIS 296 HD2 -0.43 0.04 -0.13 -0.04 6.97 6.40 1h4pA1 HIS 296 HE1 -0.28 -0.03 -0.02 -0.04 7.75 7.37 1h4pA1 TYR 297 H 0.30 0.33 0.19 -0.55 8.29 8.56 1h4pA1 TYR 297 HA 0.43 0.21 0.74 -0.75 4.56 5.18 1h4pA1 TYR 297 HB2 0.48 -0.01 -0.06 -0.04 3.06 3.42 1h4pA1 TYR 297 HB3 0.31 -0.14 0.02 -0.04 2.98 3.13 1h4pA1 TYR 297 HD2 0.31 0.01 -0.10 -0.04 7.15 7.33 1h4pA1 TYR 297 HE2 0.26 0.00 -0.22 -0.04 6.85 6.86 1h4pA1 GLN 298 H 0.41 0.24 0.02 -0.55 8.47 8.59 1h4pA1 GLN 298 HA 0.35 0.14 0.71 -0.75 4.36 4.81 1h4pA1 GLN 298 HB2 0.21 0.09 0.05 -0.04 2.15 2.46 1h4pA1 GLN 298 HB3 0.33 0.06 0.15 -0.04 2.02 2.53 1h4pA1 GLN 298 HG2 0.50 0.07 -0.10 -0.04 2.40 2.82 1h4pA1 GLN 298 HG3 0.79 -0.06 -0.43 -0.04 2.39 2.65 1h4pA1 GLN 298 HE21 -0.29 0.33 0.09 -0.04 6.97 7.06 1h4pA1 GLN 298 HE22 -0.78 -0.03 -0.12 -0.04 7.69 6.72 1h4pA1 VAL 299 H 0.05 0.00 -0.09 -0.55 8.24 7.65 1h4pA1 VAL 299 HA -0.06 0.32 0.77 -0.75 4.13 4.40 1h4pA1 VAL 299 HB -0.24 -0.13 -0.40 -0.04 2.12 1.31 1h4pA1 VAL 299 HG13 -0.10 0.01 -0.60 -0.04 0.97 0.24 1h4pA1 VAL 299 HG23 -0.71 -0.01 -0.22 -0.04 0.95 -0.03 1h4pA1 PHE 300 H 0.05 0.08 -0.08 -0.55 8.34 7.84 1h4pA1 PHE 300 HA -0.16 0.21 0.75 -0.75 4.62 4.66 1h4pA1 PHE 300 HB2 -0.02 0.03 0.02 -0.04 3.15 3.14 1h4pA1 PHE 300 HB3 -0.17 0.06 0.14 -0.04 3.06 3.05 1h4pA1 PHE 300 HD2 -0.10 0.02 -0.09 -0.04 7.28 7.07 1h4pA1 PHE 300 HE2 -0.64 0.04 -0.13 -0.04 7.38 6.61 1h4pA1 PHE 300 HZ -0.65 0.02 -0.09 -0.04 7.32 6.55 1h4pA1 ALA 301 H -0.01 0.25 -0.51 -0.55 8.40 7.57 1h4pA1 ALA 301 HA -0.09 0.17 0.56 -0.75 4.34 4.22 1h4pA1 ALA 301 HB3 0.03 0.04 -0.08 -0.04 1.41 1.36 1h4pA1 SER 302 H -0.06 0.25 0.10 -0.55 8.46 8.20 1h4pA1 SER 302 HA -0.03 0.07 0.35 -0.75 4.49 4.13 1h4pA1 SER 302 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 1h4pA1 SER 302 HB3 -0.01 0.11 -0.00 -0.04 3.93 3.99 1h4pA1 ASP 303 H -0.00 0.09 -0.15 -0.55 8.40 7.79 1h4pA1 ASP 303 HA -0.01 0.14 0.39 -0.75 4.63 4.39 1h4pA1 ASP 303 HB2 -0.01 0.08 0.02 -0.04 2.71 2.76 1h4pA1 ASP 303 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1h4pA1 GLN 304 H 0.02 0.04 -0.44 -0.55 8.47 7.54 1h4pA1 GLN 304 HA 0.00 0.11 0.45 -0.75 4.36 4.17 1h4pA1 GLN 304 HB2 0.08 -0.03 -0.09 -0.04 2.15 2.07 1h4pA1 GLN 304 HB3 0.15 0.07 -0.10 -0.04 2.02 2.10 1h4pA1 GLN 304 HG2 0.11 0.09 -0.04 -0.04 2.40 2.53 1h4pA1 GLN 304 HG3 0.07 -0.10 -0.09 -0.04 2.39 2.24 1h4pA1 GLN 304 HE21 0.17 0.03 -0.10 -0.04 6.97 7.03 1h4pA1 GLN 304 HE22 0.11 -0.01 -0.08 -0.04 7.69 7.66 1h4pA1 LEU 305 H 0.03 0.32 -0.11 -0.55 8.37 8.06 1h4pA1 LEU 305 HA 0.13 0.19 0.48 -0.75 4.35 4.39 1h4pA1 LEU 305 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 1h4pA1 LEU 305 HB3 0.21 -0.04 0.07 -0.04 1.64 1.84 1h4pA1 LEU 305 HG -0.00 -0.03 -0.10 -0.04 1.64 1.46 1h4pA1 LEU 305 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1h4pA1 LEU 305 HD23 -0.00 0.03 0.03 -0.04 0.89 0.90 1h4pA1 GLU 306 H -0.02 0.21 -0.53 -0.55 8.60 7.71 1h4pA1 GLU 306 HA -0.03 0.07 0.51 -0.75 4.29 4.08 1h4pA1 GLU 306 HB2 -0.04 0.08 0.10 -0.04 2.09 2.19 1h4pA1 GLU 306 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.91 1h4pA1 GLU 306 HG2 -0.06 -0.00 0.02 -0.04 2.34 2.25 1h4pA1 GLU 306 HG3 -0.04 0.10 -0.00 -0.04 2.34 2.36 1h4pA1 ARG 307 H -0.18 0.35 -0.45 -0.55 8.46 7.62 1h4pA1 ARG 307 HA -0.20 -0.05 0.43 -0.75 4.34 3.77 1h4pA1 ARG 307 HB2 -1.22 0.17 0.11 -0.04 1.90 0.91 1h4pA1 ARG 307 HB3 -0.59 -0.14 0.02 -0.04 1.80 1.05 1h4pA1 ARG 307 HG2 -0.20 -0.08 0.02 -0.04 1.67 1.36 1h4pA1 ARG 307 HG3 -0.19 0.15 0.14 -0.04 1.67 1.73 1h4pA1 ARG 307 HD2 -0.20 0.11 0.09 -0.04 3.22 3.18 1h4pA1 ARG 307 HD3 -0.25 -0.04 -0.14 -0.04 3.22 2.74 1h4pA1 SER 308 H -0.16 0.02 0.22 -0.55 8.46 8.00 1h4pA1 SER 308 HA -0.06 0.21 0.58 -0.75 4.49 4.47 1h4pA1 SER 308 HB2 -0.05 -0.03 0.20 -0.04 3.95 4.03 1h4pA1 SER 308 HB3 -0.07 0.15 0.18 -0.04 3.93 4.15 1h4pA1 ILE 309 H -0.03 0.18 0.19 -0.55 8.25 8.04 1h4pA1 ILE 309 HA 0.05 0.17 0.40 -0.75 4.18 4.04 1h4pA1 ILE 309 HB -0.05 0.05 0.16 -0.04 1.89 2.01 1h4pA1 ILE 309 HG12 -0.08 0.01 0.05 -0.04 1.49 1.44 1h4pA1 ILE 309 HG13 -0.05 -0.02 -0.14 -0.04 1.21 0.96 1h4pA1 ILE 309 HG23 -0.05 0.01 0.07 -0.04 0.93 0.91 1h4pA1 ILE 309 HD13 -0.07 0.02 0.10 -0.04 0.88 0.88 1h4pA1 ASP 310 H -0.05 0.08 -0.11 -0.55 8.40 7.77 1h4pA1 ASP 310 HA -0.05 0.14 0.41 -0.75 4.63 4.38 1h4pA1 ASP 310 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.65 1h4pA1 ASP 310 HB3 -0.05 0.05 0.01 -0.04 2.70 2.66 1h4pA1 GLU 311 H -0.10 0.06 -0.34 -0.55 8.60 7.68 1h4pA1 GLU 311 HA -0.10 0.10 0.49 -0.75 4.29 4.03 1h4pA1 GLU 311 HB2 -0.12 -0.04 0.12 -0.04 2.09 2.01 1h4pA1 GLU 311 HB3 -0.23 0.06 0.13 -0.04 1.99 1.91 1h4pA1 GLU 311 HG2 -0.13 0.02 0.02 -0.04 2.34 2.22 1h4pA1 GLU 311 HG3 -0.17 0.03 -0.11 -0.04 2.34 2.06 1h4pA1 HIS 312 H -0.11 0.57 -0.14 -0.55 8.41 8.18 1h4pA1 HIS 312 HA -0.14 0.02 0.38 -0.75 4.63 4.14 1h4pA1 HIS 312 HB2 -0.20 0.08 0.18 -0.04 3.26 3.28 1h4pA1 HIS 312 HB3 -0.34 -0.02 -0.03 -0.04 3.20 2.77 1h4pA1 HIS 312 HD2 -0.20 -0.11 -0.27 -0.04 6.97 6.34 1h4pA1 HIS 312 HE1 -0.09 0.18 0.07 -0.04 7.75 7.86 1h4pA1 ILE 313 H 0.01 0.50 -0.23 -0.55 8.25 7.98 1h4pA1 ILE 313 HA 0.01 0.04 0.43 -0.75 4.18 3.91 1h4pA1 ILE 313 HB -0.04 0.05 0.12 -0.04 1.89 1.98 1h4pA1 ILE 313 HG12 0.05 -0.00 -0.07 -0.04 1.49 1.42 1h4pA1 ILE 313 HG13 0.04 0.15 0.05 -0.04 1.21 1.40 1h4pA1 ILE 313 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.66 1h4pA1 ILE 313 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.65 1h4pA1 LYS 314 H -0.08 0.50 -0.13 -0.55 8.42 8.15 1h4pA1 LYS 314 HA -0.09 0.03 0.37 -0.75 4.32 3.88 1h4pA1 LYS 314 HB2 -0.07 0.01 0.12 -0.04 1.87 1.89 1h4pA1 LYS 314 HB3 -0.10 0.06 0.16 -0.04 1.79 1.87 1h4pA1 LYS 314 HG2 -0.08 -0.01 -0.21 -0.04 1.46 1.12 1h4pA1 LYS 314 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 1h4pA1 LYS 314 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 1h4pA1 LYS 314 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1h4pA1 LYS 314 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1h4pA1 LYS 314 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.88 1h4pA1 VAL 315 H -0.19 0.55 -0.24 -0.55 8.24 7.81 1h4pA1 VAL 315 HA -0.30 0.01 0.41 -0.75 4.13 3.51 1h4pA1 VAL 315 HB -0.33 0.15 0.13 -0.04 2.12 2.02 1h4pA1 VAL 315 HG13 -0.62 -0.02 -0.12 -0.04 0.97 0.17 1h4pA1 VAL 315 HG23 -0.14 0.02 0.02 -0.04 0.95 0.81 1h4pA1 ALA 316 H -0.42 0.48 -0.18 -0.55 8.40 7.73 1h4pA1 ALA 316 HA -1.31 -0.01 0.40 -0.75 4.34 2.67 1h4pA1 ALA 316 HB3 -0.30 0.02 0.05 -0.04 1.41 1.14 1h4pA1 CYS 317 H -0.21 0.67 -0.07 -0.55 8.50 8.33 1h4pA1 CYS 317 HA -0.11 0.04 0.44 -0.75 4.58 4.19 1h4pA1 CYS 317 HB2 -0.09 0.11 0.13 -0.04 2.97 3.07 1h4pA1 CYS 317 HB3 -0.05 -0.00 0.06 -0.04 2.97 2.93 1h4pA1 GLU 318 H -0.16 0.47 -0.31 -0.55 8.60 8.05 1h4pA1 GLU 318 HA 0.04 0.00 0.52 -0.75 4.29 4.09 1h4pA1 GLU 318 HB2 -0.10 0.10 0.11 -0.04 2.09 2.16 1h4pA1 GLU 318 HB3 0.03 -0.08 0.07 -0.04 1.99 1.97 1h4pA1 GLU 318 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.24 1h4pA1 GLU 318 HG3 -0.08 0.47 0.12 -0.04 2.34 2.80 1h4pA1 TRP 319 H -0.01 0.45 -0.31 -0.55 7.97 7.55 1h4pA1 TRP 319 HA 0.12 -0.04 0.41 -0.75 4.62 4.35 1h4pA1 TRP 319 HB2 -0.09 0.30 0.16 -0.04 3.23 3.55 1h4pA1 TRP 319 HB3 -0.20 -0.07 -0.03 -0.04 3.23 2.89 1h4pA1 TRP 319 HD1 -0.15 -0.05 -0.01 -0.04 7.22 6.98 1h4pA1 TRP 319 HE1 0.08 -0.06 -0.02 -0.04 10.20 10.15 1h4pA1 TRP 319 HE3 -0.03 0.09 0.03 -0.04 7.59 7.64 1h4pA1 TRP 319 HZ2 0.24 0.07 -0.12 -0.04 7.44 7.59 1h4pA1 TRP 319 HZ3 0.16 0.03 -0.07 -0.04 7.13 7.21 1h4pA1 TRP 319 HH2 0.32 -0.11 -0.37 -0.04 7.19 6.99 1h4pA1 GLY 320 H 0.18 0.31 -0.37 -0.55 8.43 8.00 1h4pA1 GLY 320 HA2 0.27 0.09 0.42 -0.51 4.01 4.27 1h4pA1 GLY 320 HA3 0.13 0.09 0.30 -0.51 4.01 4.02 1h4pA1 THR 321 H 0.11 0.39 0.08 -0.55 8.28 8.32 1h4pA1 THR 321 HA 0.09 0.09 0.47 -0.75 4.39 4.29 1h4pA1 THR 321 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 1h4pA1 THR 321 HG23 0.04 0.05 0.06 -0.04 1.22 1.33 1h4pA1 GLY 322 H 0.24 0.53 -0.26 -0.55 8.43 8.40 1h4pA1 GLY 322 HA2 0.19 -0.00 0.34 -0.51 4.01 4.03 1h4pA1 GLY 322 HA3 0.44 0.06 0.28 -0.51 4.01 4.28 1h4pA1 VAL 323 H 0.05 0.40 -0.36 -0.55 8.24 7.78 1h4pA1 VAL 323 HA -0.22 -0.00 0.63 -0.75 4.13 3.79 1h4pA1 VAL 323 HB 0.04 -0.05 0.08 -0.04 2.12 2.15 1h4pA1 VAL 323 HG13 -0.33 0.02 0.02 -0.04 0.97 0.64 1h4pA1 VAL 323 HG23 0.12 0.09 -0.03 -0.04 0.95 1.09 1h4pA1 LEU 324 H 0.07 0.36 -0.28 -0.55 8.37 7.97 1h4pA1 LEU 324 HA 0.08 0.08 0.38 -0.75 4.35 4.13 1h4pA1 LEU 324 HB2 0.07 0.08 0.10 -0.04 1.64 1.85 1h4pA1 LEU 324 HB3 0.07 -0.04 0.09 -0.04 1.64 1.71 1h4pA1 LEU 324 HG 0.08 0.15 0.19 -0.04 1.64 2.03 1h4pA1 LEU 324 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 1h4pA1 LEU 324 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 1h4pA1 ASN 325 H 0.06 0.17 -0.52 -0.55 8.53 7.69 1h4pA1 ASN 325 HA 0.06 0.13 0.57 -0.75 4.76 4.76 1h4pA1 ASN 325 HB2 0.07 -0.01 0.01 -0.04 2.88 2.92 1h4pA1 ASN 325 HB3 0.08 0.07 -0.00 -0.04 2.79 2.89 1h4pA1 ASN 325 HD21 0.06 -0.05 0.01 -0.04 7.03 7.01 1h4pA1 ASN 325 HD22 0.08 0.01 -0.01 -0.04 7.74 7.78 1h4pA1 GLU 326 H 0.06 0.53 -0.38 -0.55 8.60 8.27 1h4pA1 GLU 326 HA 0.09 -0.03 0.58 -0.75 4.29 4.19 1h4pA1 GLU 326 HB2 0.05 0.14 0.23 -0.04 2.09 2.47 1h4pA1 GLU 326 HB3 0.13 0.09 0.04 -0.04 1.99 2.20 1h4pA1 GLU 326 HG2 0.21 -0.07 0.06 -0.04 2.34 2.51 1h4pA1 GLU 326 HG3 0.15 -0.05 0.12 -0.04 2.34 2.51 1h4pA1 SER 327 H 0.09 -0.01 0.16 -0.55 8.46 8.16 1h4pA1 SER 327 HA -0.01 0.22 0.66 -0.75 4.49 4.60 1h4pA1 SER 327 HB2 -0.02 0.01 0.13 -0.04 3.95 4.03 1h4pA1 SER 327 HB3 -0.06 -0.08 0.20 -0.04 3.93 3.94 1h4pA1 HIS 328 H 0.14 0.20 -0.31 -0.55 8.41 7.89 1h4pA1 HIS 328 HA -0.04 0.15 0.80 -0.75 4.63 4.78 1h4pA1 HIS 328 HB2 0.05 -0.16 -0.07 -0.04 3.26 3.04 1h4pA1 HIS 328 HB3 -0.00 0.11 0.08 -0.04 3.20 3.34 1h4pA1 HIS 328 HD2 -0.13 -0.05 0.10 -0.04 6.97 6.84 1h4pA1 HIS 328 HE1 0.11 0.28 0.02 -0.04 7.75 8.12 1h4pA1 TRP 329 H 0.12 0.17 0.22 -0.55 7.97 7.94 1h4pA1 TRP 329 HA 0.12 0.10 0.42 -0.75 4.62 4.51 1h4pA1 TRP 329 HB2 0.08 0.04 0.07 -0.04 3.23 3.37 1h4pA1 TRP 329 HB3 0.16 0.01 0.01 -0.04 3.23 3.36 1h4pA1 TRP 329 HD1 0.14 0.12 -0.03 -0.04 7.22 7.41 1h4pA1 TRP 329 HE1 0.18 0.07 0.02 -0.04 10.20 10.42 1h4pA1 TRP 329 HE3 0.21 0.05 -0.16 -0.04 7.59 7.65 1h4pA1 TRP 329 HZ2 0.24 0.06 0.06 -0.04 7.44 7.76 1h4pA1 TRP 329 HZ3 0.22 0.12 0.08 -0.04 7.13 7.52 1h4pA1 TRP 329 HH2 0.11 0.09 0.06 -0.04 7.19 7.41 1h4pA1 ILE 330 H 0.25 0.28 0.15 -0.55 8.25 8.38 1h4pA1 ILE 330 HA 0.05 0.18 0.80 -0.75 4.18 4.46 1h4pA1 ILE 330 HB 0.10 0.01 -0.14 -0.04 1.89 1.82 1h4pA1 ILE 330 HG12 0.33 -0.06 -0.07 -0.04 1.49 1.65 1h4pA1 ILE 330 HG13 0.17 0.05 -0.35 -0.04 1.21 1.04 1h4pA1 ILE 330 HG23 0.16 0.03 -0.06 -0.04 0.93 1.03 1h4pA1 ILE 330 HD13 -0.18 -0.09 0.09 -0.04 0.88 0.67 1h4pA1 VAL 331 H 0.07 0.46 0.27 -0.55 8.24 8.49 1h4pA1 VAL 331 HA 0.12 0.30 0.68 -0.75 4.13 4.48 1h4pA1 VAL 331 HB 0.35 -0.11 -0.16 -0.04 2.12 2.15 1h4pA1 VAL 331 HG13 -0.08 -0.01 -0.59 -0.04 0.97 0.25 1h4pA1 VAL 331 HG23 0.19 0.00 -0.34 -0.04 0.95 0.76 1h4pA1 CYS 332 H 0.04 0.73 0.20 -0.55 8.50 8.93 1h4pA1 CYS 332 HA -0.02 0.22 0.85 -0.75 4.58 4.87 1h4pA1 CYS 332 HB2 -0.53 0.05 0.15 -0.04 2.97 2.60 1h4pA1 CYS 332 HB3 -0.49 0.03 0.31 -0.04 2.97 2.78 1h4pA1 GLY 333 H 0.21 0.22 0.09 -0.55 8.43 8.40 1h4pA1 GLY 333 HA2 0.00 0.07 0.19 -0.51 4.01 3.76 1h4pA1 GLY 333 HA3 0.37 -0.07 0.14 -0.51 4.01 3.94 1h4pA1 GLU 334 H 0.00 0.24 -0.19 -0.55 8.60 8.10 1h4pA1 GLU 334 HA 0.16 0.33 0.60 -0.75 4.29 4.63 1h4pA1 GLU 334 HB2 -0.83 -0.14 -0.03 -0.04 2.09 1.06 1h4pA1 GLU 334 HB3 0.06 -0.02 -0.03 -0.04 1.99 1.95 1h4pA1 GLU 334 HG2 0.46 0.07 0.03 -0.04 2.34 2.86 1h4pA1 GLU 334 HG3 -0.28 -0.01 -0.51 -0.04 2.34 1.50 1h4pA1 PHE 335 H 0.07 0.34 0.37 -0.55 8.34 8.57 1h4pA1 PHE 335 HA -0.42 0.33 0.59 -0.75 4.62 4.37 1h4pA1 PHE 335 HB2 0.19 0.07 0.21 -0.04 3.15 3.58 1h4pA1 PHE 335 HB3 -0.13 0.05 -0.05 -0.04 3.06 2.89 1h4pA1 PHE 335 HD2 0.12 0.07 -0.25 -0.04 7.28 7.18 1h4pA1 PHE 335 HE2 0.27 0.00 -0.31 -0.04 7.38 7.30 1h4pA1 PHE 335 HZ -0.28 0.07 -0.14 -0.04 7.32 6.93 1h4pA1 ALA 336 H 0.29 0.36 0.28 -0.55 8.40 8.78 1h4pA1 ALA 336 HA -0.30 0.19 0.82 -0.75 4.34 4.29 1h4pA1 ALA 336 HB3 -0.33 0.01 0.07 -0.04 1.41 1.11 1h4pA1 ALA 337 H -0.18 0.30 0.22 -0.55 8.40 8.19 1h4pA1 ALA 337 HA 0.15 0.17 0.57 -0.75 4.34 4.48 1h4pA1 ALA 337 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 1h4pA1 ALA 338 H -0.45 -0.02 -0.17 -0.55 8.40 7.22 1h4pA1 ALA 338 HA -0.19 -0.05 0.39 -0.75 4.34 3.73 1h4pA1 ALA 338 HB3 -0.79 0.01 0.02 -0.04 1.41 0.61 1h4pA1 LEU 339 H -0.20 0.02 0.22 -0.55 8.37 7.87 1h4pA1 LEU 339 HA -0.43 0.23 0.80 -0.75 4.35 4.20 1h4pA1 LEU 339 HB2 -0.32 -0.06 0.07 -0.04 1.64 1.30 1h4pA1 LEU 339 HB3 -0.42 0.03 0.14 -0.04 1.64 1.35 1h4pA1 LEU 339 HG -0.40 0.19 -0.24 -0.04 1.64 1.15 1h4pA1 LEU 339 HD13 -0.30 -0.00 -0.07 -0.04 0.93 0.51 1h4pA1 LEU 339 HD23 -1.66 0.01 0.02 -0.04 0.89 -0.78 1h4pA1 THR 340 H -0.20 0.05 0.15 -0.55 8.28 7.73 1h4pA1 THR 340 HA -0.32 0.31 0.74 -0.75 4.39 4.37 1h4pA1 THR 340 HB -0.71 -0.04 0.14 -0.04 4.32 3.67 1h4pA1 THR 340 HG23 -0.81 0.08 -0.15 -0.04 1.22 0.30 1h4pA1 ASP 341 H -0.06 0.14 0.09 -0.55 8.40 8.02 1h4pA1 ASP 341 HA 0.01 0.21 0.76 -0.75 4.63 4.85 1h4pA1 ASP 341 HB2 -0.13 0.04 0.11 -0.04 2.71 2.69 1h4pA1 ASP 341 HB3 -0.22 0.30 -0.00 -0.04 2.70 2.74 1h4pA1 CYS 342 H -0.00 0.10 -0.33 -0.55 8.50 7.73 1h4pA1 CYS 342 HA 0.08 0.06 0.40 -0.75 4.58 4.36 1h4pA1 CYS 342 HB2 0.01 0.00 0.00 -0.04 2.97 2.95 1h4pA1 CYS 342 HB3 0.05 0.07 -0.00 -0.04 2.97 3.05 1h4pA1 ILE 343 H 0.16 0.03 -0.24 -0.55 8.25 7.66 1h4pA1 ILE 343 HA 0.12 -0.01 0.33 -0.75 4.18 3.86 1h4pA1 ILE 343 HB 0.02 0.01 -0.04 -0.04 1.89 1.85 1h4pA1 ILE 343 HG12 0.26 -0.01 -0.02 -0.04 1.49 1.68 1h4pA1 ILE 343 HG13 0.55 0.03 -0.02 -0.04 1.21 1.73 1h4pA1 ILE 343 HG23 0.21 0.05 -0.11 -0.04 0.93 1.04 1h4pA1 ILE 343 HD13 0.66 -0.01 0.03 -0.04 0.88 1.52 1h4pA1 LYS 344 H 0.04 0.07 0.14 -0.55 8.42 8.12 1h4pA1 LYS 344 HA -0.03 0.06 0.38 -0.75 4.32 3.97 1h4pA1 LYS 344 HB2 -0.15 0.02 0.13 -0.04 1.87 1.83 1h4pA1 LYS 344 HB3 -0.11 -0.01 0.10 -0.04 1.79 1.73 1h4pA1 LYS 344 HG2 -0.88 0.00 -0.36 -0.04 1.46 0.18 1h4pA1 LYS 344 HG3 -0.68 0.01 -0.02 -0.04 1.46 0.73 1h4pA1 LYS 344 HD2 -0.39 0.01 -0.03 -0.04 1.69 1.25 1h4pA1 LYS 344 HD3 -0.44 -0.01 -0.06 -0.04 1.68 1.12 1h4pA1 LYS 344 HE2 -2.38 -0.02 -0.10 -0.04 2.99 0.45 1h4pA1 LYS 344 HE3 -1.14 0.02 -0.06 -0.04 2.99 1.76 1h4pA1 TRP 345 H 0.20 0.22 0.14 -0.55 7.97 7.99 1h4pA1 TRP 345 HA 0.06 0.20 0.19 -0.75 4.62 4.32 1h4pA1 TRP 345 HB2 0.06 0.22 -0.35 -0.04 3.23 3.12 1h4pA1 TRP 345 HB3 0.01 -0.16 -0.03 -0.04 3.23 3.01 1h4pA1 TRP 345 HD1 0.08 0.18 0.03 -0.04 7.22 7.46 1h4pA1 TRP 345 HE1 0.05 0.02 0.01 -0.04 10.20 10.23 1h4pA1 TRP 345 HE3 0.01 0.05 -0.25 -0.04 7.59 7.36 1h4pA1 TRP 345 HZ2 0.07 0.05 -0.07 -0.04 7.44 7.45 1h4pA1 TRP 345 HZ3 0.16 0.06 0.03 -0.04 7.13 7.34 1h4pA1 TRP 345 HH2 0.14 0.06 -0.15 -0.04 7.19 7.19 1h4pA1 LEU 346 H 0.05 0.61 -0.37 -0.55 8.37 8.11 1h4pA1 LEU 346 HA -0.68 -0.02 0.30 -0.75 4.35 3.20 1h4pA1 LEU 346 HB2 -0.40 -0.00 -0.07 -0.04 1.64 1.13 1h4pA1 LEU 346 HB3 -0.14 0.10 -0.04 -0.04 1.64 1.52 1h4pA1 LEU 346 HG -0.30 0.01 -0.19 -0.04 1.64 1.12 1h4pA1 LEU 346 HD13 -2.00 -0.02 -0.04 -0.04 0.93 -1.17 1h4pA1 LEU 346 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.61 1h4pA1 ASN 347 H 0.09 0.17 -0.31 -0.55 8.53 7.93 1h4pA1 ASN 347 HA -0.08 0.11 0.63 -0.75 4.76 4.67 1h4pA1 ASN 347 HB2 0.32 0.19 -0.03 -0.04 2.88 3.32 1h4pA1 ASN 347 HB3 0.28 -0.02 0.11 -0.04 2.79 3.11 1h4pA1 ASN 347 HD21 -0.04 -0.22 0.09 -0.04 7.03 6.82 1h4pA1 ASN 347 HD22 0.22 0.58 0.19 -0.04 7.74 8.69 1h4pA1 SER 348 H 0.03 0.38 -0.81 -0.55 8.46 7.51 1h4pA1 SER 348 HA -0.08 -0.00 0.34 -0.75 4.49 3.99 1h4pA1 SER 348 HB2 -0.11 -0.07 0.18 -0.04 3.95 3.91 1h4pA1 SER 348 HB3 -0.14 -0.07 -0.20 -0.04 3.93 3.47 1h4pA1 VAL 349 H -0.34 0.11 0.17 -0.55 8.24 7.64 1h4pA1 VAL 349 HA -1.16 -0.04 0.43 -0.75 4.13 2.61 1h4pA1 VAL 349 HB -0.41 -0.04 0.16 -0.04 2.12 1.78 1h4pA1 VAL 349 HG13 -0.49 0.04 -0.17 -0.04 0.97 0.30 1h4pA1 VAL 349 HG23 -1.40 0.03 0.07 -0.04 0.95 -0.39 1h4pA1 GLY 350 H 0.11 0.09 0.19 -0.55 8.43 8.27 1h4pA1 GLY 350 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1h4pA1 GLY 350 HA3 -0.13 0.17 0.72 -0.51 4.01 4.26 1h4pA1 PHE 351 H 0.38 0.41 -0.07 -0.55 8.34 8.50 1h4pA1 PHE 351 HA 0.02 0.21 1.06 -0.75 4.62 5.16 1h4pA1 PHE 351 HB2 0.18 0.10 -0.16 -0.04 3.15 3.23 1h4pA1 PHE 351 HB3 0.22 -0.08 -0.02 -0.04 3.06 3.14 1h4pA1 PHE 351 HD2 -0.24 -0.00 -0.28 -0.04 7.28 6.71 1h4pA1 PHE 351 HE2 -0.14 -0.05 0.01 -0.04 7.38 7.16 1h4pA1 PHE 351 HZ -0.05 -0.06 -0.00 -0.04 7.32 7.16 1h4pA1 GLY 352 H 0.21 0.13 0.10 -0.55 8.43 8.32 1h4pA1 GLY 352 HA2 0.22 0.11 0.52 -0.51 4.01 4.35 1h4pA1 GLY 352 HA3 0.20 0.16 0.14 -0.51 4.01 4.01 1h4pA1 ALA 353 H 0.22 0.15 -0.05 -0.55 8.40 8.16 1h4pA1 ALA 353 HA 0.19 0.30 0.89 -0.75 4.34 4.96 1h4pA1 ALA 353 HB3 0.13 -0.00 -0.11 -0.04 1.41 1.39 1h4pA1 ARG 354 H -0.00 0.28 0.08 -0.55 8.46 8.27 1h4pA1 ARG 354 HA 0.17 0.07 0.41 -0.75 4.34 4.23 1h4pA1 ARG 354 HB2 -0.09 0.03 -0.02 -0.04 1.90 1.79 1h4pA1 ARG 354 HB3 -0.07 0.03 0.02 -0.04 1.80 1.74 1h4pA1 ARG 354 HG2 -0.59 0.07 -0.11 -0.04 1.67 1.00 1h4pA1 ARG 354 HG3 -0.53 -0.00 -0.00 -0.04 1.67 1.09 1h4pA1 ARG 354 HD2 -0.31 0.00 -0.27 -0.04 3.22 2.60 1h4pA1 ARG 354 HD3 -0.41 -0.08 -0.12 -0.04 3.22 2.58 1h4pA1 TYR 355 H 0.13 -0.01 -0.17 -0.55 8.29 7.69 1h4pA1 TYR 355 HA -0.08 0.20 0.36 -0.75 4.56 4.28 1h4pA1 TYR 355 HB2 -0.07 -0.21 0.12 -0.04 3.06 2.87 1h4pA1 TYR 355 HB3 -0.05 -0.04 -0.04 -0.04 2.98 2.80 1h4pA1 TYR 355 HD2 -0.09 0.01 -0.17 -0.04 7.15 6.86 1h4pA1 TYR 355 HE2 -0.12 0.18 -0.07 -0.04 6.85 6.80 1h4pA1 ASP 356 H 0.10 0.01 -0.33 -0.55 8.40 7.64 1h4pA1 ASP 356 HA -0.35 0.22 0.97 -0.75 4.63 4.73 1h4pA1 ASP 356 HB2 0.19 0.02 0.19 -0.04 2.71 3.07 1h4pA1 ASP 356 HB3 0.09 -0.01 0.07 -0.04 2.70 2.80 1h4pA1 GLY 357 H 0.03 0.43 -0.65 -0.55 8.43 7.70 1h4pA1 GLY 357 HA2 0.13 -0.01 -0.05 -0.51 4.01 3.57 1h4pA1 GLY 357 HA3 0.14 -0.00 0.01 -0.51 4.01 3.64 1h4pA1 SER 358 H 0.17 0.39 -0.15 -0.55 8.46 8.33 1h4pA1 SER 358 HA 0.11 0.30 0.80 -0.75 4.49 4.95 1h4pA1 SER 358 HB2 0.10 0.04 0.12 -0.04 3.95 4.17 1h4pA1 SER 358 HB3 0.12 0.10 -0.08 -0.04 3.93 4.02 1h4pA1 TRP 359 H 0.34 0.10 -0.36 -0.55 7.97 7.51 1h4pA1 TRP 359 HA 0.12 0.02 0.55 -0.75 4.62 4.56 1h4pA1 TRP 359 HB2 0.10 -0.20 -0.76 -0.04 3.23 2.33 1h4pA1 TRP 359 HB3 0.08 -0.03 -0.32 -0.04 3.23 2.92 1h4pA1 TRP 359 HD1 0.18 0.22 -0.19 -0.04 7.22 7.39 1h4pA1 TRP 359 HE1 -0.05 0.08 -0.09 -0.04 10.20 10.10 1h4pA1 TRP 359 HE3 0.07 -0.06 -0.61 -0.04 7.59 6.95 1h4pA1 TRP 359 HZ2 -0.02 0.02 -0.10 -0.04 7.44 7.30 1h4pA1 TRP 359 HZ3 0.05 0.11 -0.29 -0.04 7.13 6.97 1h4pA1 TRP 359 HH2 0.04 0.01 -0.09 -0.04 7.19 7.11 1h4pA1 VAL 360 H -0.56 0.23 0.11 -0.55 8.24 7.47 1h4pA1 VAL 360 HA -0.49 0.21 0.68 -0.75 4.13 3.77 1h4pA1 VAL 360 HB -0.22 -0.04 -0.00 -0.04 2.12 1.82 1h4pA1 VAL 360 HG13 -0.16 0.01 -0.19 -0.04 0.97 0.59 1h4pA1 VAL 360 HG23 -0.04 -0.03 -0.31 -0.04 0.95 0.53 1h4pA1 ASN 361 H -0.63 0.71 0.07 -0.55 8.53 8.14 1h4pA1 ASN 361 HA -0.12 0.14 0.84 -0.75 4.76 4.85 1h4pA1 ASN 361 HB2 -0.38 0.02 -0.14 -0.04 2.88 2.33 1h4pA1 ASN 361 HB3 -0.31 -0.03 0.08 -0.04 2.79 2.48 1h4pA1 ASN 361 HD21 0.09 -0.00 -0.04 -0.04 7.03 7.04 1h4pA1 ASN 361 HD22 0.18 -0.02 -0.03 -0.04 7.74 7.83 1h4pA1 GLY 362 H -0.08 0.17 0.08 -0.55 8.43 8.05 1h4pA1 GLY 362 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 1h4pA1 GLY 362 HA3 -0.02 0.02 0.52 -0.51 4.01 4.02 1h4pA1 ASP 363 H -0.01 0.13 0.23 -0.55 8.40 8.20 1h4pA1 ASP 363 HA -0.02 0.19 0.68 -0.75 4.63 4.73 1h4pA1 ASP 363 HB2 0.01 -0.00 0.09 -0.04 2.71 2.76 1h4pA1 ASP 363 HB3 0.01 0.02 0.16 -0.04 2.70 2.84 1h4pA1 GLN 364 H -0.02 0.48 -0.19 -0.55 8.47 8.19 1h4pA1 GLN 364 HA 0.09 0.11 0.78 -0.75 4.36 4.58 1h4pA1 GLN 364 HB2 0.11 0.04 0.14 -0.04 2.15 2.40 1h4pA1 GLN 364 HB3 0.31 0.01 0.06 -0.04 2.02 2.36 1h4pA1 GLN 364 HG2 0.07 -0.07 0.05 -0.04 2.40 2.41 1h4pA1 GLN 364 HG3 0.16 -0.01 0.03 -0.04 2.39 2.53 1h4pA1 GLN 364 HE21 0.05 0.02 -0.04 -0.04 6.97 6.97 1h4pA1 GLN 364 HE22 0.05 -0.04 -0.04 -0.04 7.69 7.61 1h4pA1 THR 365 H 0.16 0.13 0.14 -0.55 8.28 8.17 1h4pA1 THR 365 HA 0.07 0.22 1.00 -0.75 4.39 4.93 1h4pA1 THR 365 HB 0.09 0.01 0.19 -0.04 4.32 4.57 1h4pA1 THR 365 HG23 0.01 0.02 -0.26 -0.04 1.22 0.95 1h4pA1 SER 366 H 0.19 0.38 0.24 -0.55 8.46 8.72 1h4pA1 SER 366 HA 0.18 0.07 0.70 -0.75 4.49 4.69 1h4pA1 SER 366 HB2 0.17 0.02 0.19 -0.04 3.95 4.28 1h4pA1 SER 366 HB3 0.49 -0.00 -0.14 -0.04 3.93 4.23 1h4pA1 SER 367 H 0.07 0.21 0.20 -0.55 8.46 8.39 1h4pA1 SER 367 HA 0.09 0.21 0.95 -0.75 4.49 4.99 1h4pA1 SER 367 HB2 0.05 0.10 0.01 -0.04 3.95 4.07 1h4pA1 SER 367 HB3 0.05 0.04 -0.03 -0.04 3.93 3.95 1h4pA1 TYR 368 H 0.16 0.14 0.09 -0.55 8.29 8.13 1h4pA1 TYR 368 HA -0.06 -0.07 0.09 -0.75 4.56 3.76 1h4pA1 TYR 368 HB2 -0.02 0.04 0.04 -0.04 3.06 3.08 1h4pA1 TYR 368 HB3 -0.04 0.00 0.06 -0.04 2.98 2.96 1h4pA1 TYR 368 HD2 -0.05 0.13 -0.17 -0.04 7.15 7.02 1h4pA1 TYR 368 HE2 -0.04 -0.03 -0.15 -0.04 6.85 6.59 1h4pA1 ILE 369 H -0.82 0.28 0.42 -0.55 8.25 7.58 1h4pA1 ILE 369 HA -0.33 0.16 0.97 -0.75 4.18 4.23 1h4pA1 ILE 369 HB -0.92 0.09 0.31 -0.04 1.89 1.32 1h4pA1 ILE 369 HG12 -0.17 0.01 -0.08 -0.04 1.49 1.21 1h4pA1 ILE 369 HG13 -0.22 0.21 -0.11 -0.04 1.21 1.05 1h4pA1 ILE 369 HG23 -0.32 0.01 -0.09 -0.04 0.93 0.49 1h4pA1 ILE 369 HD13 -0.08 -0.05 -0.13 -0.04 0.88 0.58 1h4pA1 GLY 370 H -1.25 0.49 0.36 -0.55 8.43 7.49 1h4pA1 GLY 370 HA2 -0.45 0.12 0.58 -0.51 4.01 3.76 1h4pA1 GLY 370 HA3 -0.46 0.06 0.32 -0.51 4.01 3.43 1h4pA1 SER 371 H 0.04 0.16 0.15 -0.55 8.46 8.27 1h4pA1 SER 371 HA 0.14 0.11 0.61 -0.75 4.49 4.60 1h4pA1 SER 371 HB2 0.15 0.08 0.12 -0.04 3.95 4.26 1h4pA1 SER 371 HB3 0.08 0.09 0.12 -0.04 3.93 4.18 1h4pA1 CYS 372 H 0.11 0.16 0.19 -0.55 8.50 8.41 1h4pA1 CYS 372 HA 0.07 0.20 0.79 -0.75 4.58 4.89 1h4pA1 CYS 372 HB2 0.10 0.05 0.08 -0.04 2.97 3.15 1h4pA1 CYS 372 HB3 0.07 0.01 0.13 -0.04 2.97 3.15 1h4pA1 ALA 373 H 0.05 0.02 -0.05 -0.55 8.40 7.88 1h4pA1 ALA 373 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1h4pA1 ALA 373 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1h4pA1 ASN 374 H -0.08 0.13 0.19 -0.55 8.53 8.22 1h4pA1 ASN 374 HA -0.10 -0.00 0.31 -0.75 4.76 4.22 1h4pA1 ASN 374 HB2 -0.31 0.21 -0.05 -0.04 2.88 2.68 1h4pA1 ASN 374 HB3 -0.48 -0.03 0.16 -0.04 2.79 2.40 1h4pA1 ASN 374 HD21 -0.37 0.04 -0.00 -0.04 7.03 6.66 1h4pA1 ASN 374 HD22 -0.38 -0.01 0.03 -0.04 7.74 7.34 1h4pA1 ASN 375 H 0.03 0.30 -0.39 -0.55 8.53 7.92 1h4pA1 ASN 375 HA 0.05 0.17 0.13 -0.75 4.76 4.36 1h4pA1 ASN 375 HB2 0.04 0.18 0.02 -0.04 2.88 3.07 1h4pA1 ASN 375 HB3 0.09 -0.10 -0.03 -0.04 2.79 2.71 1h4pA1 ASN 375 HD21 0.15 -0.08 -0.12 -0.04 7.03 6.94 1h4pA1 ASN 375 HD22 0.17 -0.02 -0.24 -0.04 7.74 7.61 1h4pA1 ASP 376 H 0.14 0.07 -0.25 -0.55 8.40 7.81 1h4pA1 ASP 376 HA 0.35 0.19 0.82 -0.75 4.63 5.23 1h4pA1 ASP 376 HB2 0.13 0.08 0.10 -0.04 2.71 2.97 1h4pA1 ASP 376 HB3 0.14 0.13 0.26 -0.04 2.70 3.19 1h4pA1 ASP 377 H 0.29 0.59 -0.47 -0.55 8.40 8.27 1h4pA1 ASP 377 HA 0.10 0.18 0.86 -0.75 4.63 5.01 1h4pA1 ASP 377 HB2 0.10 -0.04 -0.03 -0.04 2.71 2.70 1h4pA1 ASP 377 HB3 0.25 0.09 0.17 -0.04 2.70 3.16 1h4pA1 ILE 378 H -0.06 0.25 0.05 -0.55 8.25 7.94 1h4pA1 ILE 378 HA -0.54 0.07 0.27 -0.75 4.18 3.23 1h4pA1 ILE 378 HB -0.29 0.03 0.08 -0.04 1.89 1.67 1h4pA1 ILE 378 HG12 -0.16 0.07 0.00 -0.04 1.49 1.37 1h4pA1 ILE 378 HG13 -0.10 0.01 -0.01 -0.04 1.21 1.07 1h4pA1 ILE 378 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1h4pA1 ILE 378 HD13 -0.60 0.00 0.02 -0.04 0.88 0.26 1h4pA1 ALA 379 H 0.12 0.02 -0.39 -0.55 8.40 7.61 1h4pA1 ALA 379 HA 0.02 0.11 0.37 -0.75 4.34 4.09 1h4pA1 ALA 379 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1h4pA1 TYR 380 H 0.46 0.52 -0.34 -0.55 8.29 8.38 1h4pA1 TYR 380 HA 0.12 0.17 0.78 -0.75 4.56 4.87 1h4pA1 TYR 380 HB2 0.19 0.19 0.08 -0.04 3.06 3.48 1h4pA1 TYR 380 HB3 0.10 -0.05 0.13 -0.04 2.98 3.11 1h4pA1 TYR 380 HD2 0.08 -0.02 -0.05 -0.04 7.15 7.12 1h4pA1 TYR 380 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 1h4pA1 TRP 381 H 0.43 0.52 -0.30 -0.55 7.97 8.07 1h4pA1 TRP 381 HA 0.06 0.03 0.74 -0.75 4.62 4.69 1h4pA1 TRP 381 HB2 0.04 0.21 0.17 -0.04 3.23 3.62 1h4pA1 TRP 381 HB3 0.03 -0.01 -0.06 -0.04 3.23 3.15 1h4pA1 TRP 381 HD1 0.10 0.13 -0.31 -0.04 7.22 7.09 1h4pA1 TRP 381 HE1 0.04 0.37 -0.04 -0.04 10.20 10.54 1h4pA1 TRP 381 HE3 0.01 -0.01 -0.23 -0.04 7.59 7.33 1h4pA1 TRP 381 HZ2 0.00 -0.14 -0.05 -0.04 7.44 7.22 1h4pA1 TRP 381 HZ3 -0.00 0.08 -0.08 -0.04 7.13 7.08 1h4pA1 TRP 381 HH2 -0.02 -0.03 -0.08 -0.04 7.19 7.01 1h4pA1 SER 382 H 0.04 0.07 0.17 -0.55 8.46 8.19 1h4pA1 SER 382 HA 0.08 0.21 0.51 -0.75 4.49 4.54 1h4pA1 SER 382 HB2 0.03 -0.01 0.17 -0.04 3.95 4.10 1h4pA1 SER 382 HB3 0.02 0.14 0.14 -0.04 3.93 4.19 1h4pA1 ASP 383 H 0.05 0.20 0.19 -0.55 8.40 8.29 1h4pA1 ASP 383 HA 0.09 0.17 0.41 -0.75 4.63 4.55 1h4pA1 ASP 383 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 1h4pA1 ASP 383 HB3 0.05 0.06 0.07 -0.04 2.70 2.84 1h4pA1 GLU 384 H 0.03 0.07 -0.14 -0.55 8.60 8.01 1h4pA1 GLU 384 HA 0.01 0.11 0.41 -0.75 4.29 4.07 1h4pA1 GLU 384 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 1h4pA1 GLU 384 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.98 1h4pA1 GLU 384 HG2 -0.04 0.01 -0.29 -0.04 2.34 1.98 1h4pA1 GLU 384 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1h4pA1 ARG 385 H -0.01 0.06 -0.22 -0.55 8.46 7.74 1h4pA1 ARG 385 HA -0.11 0.04 0.39 -0.75 4.34 3.91 1h4pA1 ARG 385 HB2 -0.23 -0.06 0.13 -0.04 1.90 1.70 1h4pA1 ARG 385 HB3 -0.13 0.11 0.07 -0.04 1.80 1.81 1h4pA1 ARG 385 HG2 -0.84 0.03 -0.11 -0.04 1.67 0.71 1h4pA1 ARG 385 HG3 -0.49 -0.02 0.06 -0.04 1.67 1.18 1h4pA1 ARG 385 HD2 -0.75 -0.00 0.03 -0.04 3.22 2.46 1h4pA1 ARG 385 HD3 -2.09 0.05 -0.01 -0.04 3.22 1.13 1h4pA1 LYS 386 H 0.19 0.45 -0.28 -0.55 8.42 8.22 1h4pA1 LYS 386 HA 0.45 0.03 0.41 -0.75 4.32 4.46 1h4pA1 LYS 386 HB2 0.15 0.07 0.15 -0.04 1.87 2.20 1h4pA1 LYS 386 HB3 0.14 0.06 -0.01 -0.04 1.79 1.94 1h4pA1 LYS 386 HG2 0.23 -0.01 -0.02 -0.04 1.46 1.62 1h4pA1 LYS 386 HG3 0.41 0.02 -0.09 -0.04 1.46 1.75 1h4pA1 LYS 386 HD2 0.12 -0.09 -0.10 -0.04 1.69 1.58 1h4pA1 LYS 386 HD3 0.07 0.04 -0.02 -0.04 1.68 1.73 1h4pA1 LYS 386 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 1h4pA1 LYS 386 HE3 0.20 0.19 -0.09 -0.04 2.99 3.25 1h4pA1 GLU 387 H 0.09 0.56 -0.06 -0.55 8.60 8.65 1h4pA1 GLU 387 HA 0.13 0.07 0.41 -0.75 4.29 4.14 1h4pA1 GLU 387 HB2 0.08 0.05 0.14 -0.04 2.09 2.31 1h4pA1 GLU 387 HB3 0.00 0.03 0.19 -0.04 1.99 2.18 1h4pA1 GLU 387 HG2 -0.23 -0.05 -0.18 -0.04 2.34 1.84 1h4pA1 GLU 387 HG3 0.13 0.02 0.03 -0.04 2.34 2.49 1h4pA1 ASN 388 H -0.00 0.64 -0.05 -0.55 8.53 8.57 1h4pA1 ASN 388 HA -0.09 -0.02 0.43 -0.75 4.76 4.33 1h4pA1 ASN 388 HB2 -0.06 0.09 0.17 -0.04 2.88 3.03 1h4pA1 ASN 388 HB3 -0.08 -0.04 0.04 -0.04 2.79 2.67 1h4pA1 ASN 388 HD21 -0.05 -0.06 0.02 -0.04 7.03 6.89 1h4pA1 ASN 388 HD22 -0.07 0.01 -0.00 -0.04 7.74 7.63 1h4pA1 THR 389 H 0.10 0.52 -0.20 -0.55 8.28 8.16 1h4pA1 THR 389 HA 0.13 0.03 0.51 -0.75 4.39 4.31 1h4pA1 THR 389 HB 0.34 0.13 0.19 -0.04 4.32 4.93 1h4pA1 THR 389 HG23 0.23 0.03 -0.06 -0.04 1.22 1.37 1h4pA1 ARG 390 H 0.13 0.57 -0.02 -0.55 8.46 8.57 1h4pA1 ARG 390 HA 0.09 0.23 0.50 -0.75 4.34 4.41 1h4pA1 ARG 390 HB2 0.14 0.09 0.17 -0.04 1.90 2.25 1h4pA1 ARG 390 HB3 0.23 0.02 0.20 -0.04 1.80 2.21 1h4pA1 ARG 390 HG2 0.20 -0.03 -0.01 -0.04 1.67 1.79 1h4pA1 ARG 390 HG3 0.27 -0.13 -0.17 -0.04 1.67 1.59 1h4pA1 ARG 390 HD2 0.04 0.09 -0.03 -0.04 3.22 3.28 1h4pA1 ARG 390 HD3 0.04 0.33 -0.00 -0.04 3.22 3.55 1h4pA1 ARG 391 H -0.05 0.64 -0.09 -0.55 8.46 8.40 1h4pA1 ARG 391 HA -0.03 -0.00 0.44 -0.75 4.34 3.99 1h4pA1 ARG 391 HB2 -0.16 0.08 0.17 -0.04 1.90 1.94 1h4pA1 ARG 391 HB3 -0.17 -0.07 -0.02 -0.04 1.80 1.50 1h4pA1 ARG 391 HG2 -1.08 -0.03 0.02 -0.04 1.67 0.54 1h4pA1 ARG 391 HG3 -1.04 0.14 0.04 -0.04 1.67 0.77 1h4pA1 ARG 391 HD2 -0.31 -0.04 -0.10 -0.04 3.22 2.72 1h4pA1 ARG 391 HD3 -0.27 -0.04 -0.03 -0.04 3.22 2.83 1h4pA1 TYR 392 H 0.11 0.62 -0.10 -0.55 8.29 8.36 1h4pA1 TYR 392 HA -0.08 -0.07 0.39 -0.75 4.56 4.05 1h4pA1 TYR 392 HB2 -0.08 0.02 0.16 -0.04 3.06 3.13 1h4pA1 TYR 392 HB3 -0.03 0.15 0.21 -0.04 2.98 3.27 1h4pA1 TYR 392 HD2 -0.06 0.04 -0.07 -0.04 7.15 7.02 1h4pA1 TYR 392 HE2 -0.05 0.08 -0.13 -0.04 6.85 6.71 1h4pA1 VAL 393 H 0.07 0.69 -0.12 -0.55 8.24 8.33 1h4pA1 VAL 393 HA -0.08 -0.04 0.44 -0.75 4.13 3.69 1h4pA1 VAL 393 HB 0.00 0.19 0.26 -0.04 2.12 2.53 1h4pA1 VAL 393 HG13 -0.16 -0.03 -0.06 -0.04 0.97 0.68 1h4pA1 VAL 393 HG23 0.17 0.04 0.08 -0.04 0.95 1.20 1h4pA1 GLU 394 H -0.05 0.61 -0.04 -0.55 8.60 8.58 1h4pA1 GLU 394 HA -0.18 0.06 0.43 -0.75 4.29 3.84 1h4pA1 GLU 394 HB2 0.02 0.08 0.21 -0.04 2.09 2.36 1h4pA1 GLU 394 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.88 1h4pA1 GLU 394 HG2 -0.10 0.09 0.07 -0.04 2.34 2.36 1h4pA1 GLU 394 HG3 -0.02 0.24 0.13 -0.04 2.34 2.65 1h4pA1 ALA 395 H -0.11 0.65 -0.13 -0.55 8.40 8.27 1h4pA1 ALA 395 HA -0.12 -0.08 0.40 -0.75 4.34 3.78 1h4pA1 ALA 395 HB3 -0.12 0.02 0.07 -0.04 1.41 1.35 1h4pA1 GLN 396 H -0.33 0.55 -0.18 -0.55 8.47 7.96 1h4pA1 GLN 396 HA -0.69 -0.01 0.38 -0.75 4.36 3.28 1h4pA1 GLN 396 HB2 -0.38 0.17 0.17 -0.04 2.15 2.06 1h4pA1 GLN 396 HB3 -0.61 -0.09 -0.01 -0.04 2.02 1.26 1h4pA1 GLN 396 HG2 -0.19 -0.11 0.03 -0.04 2.40 2.09 1h4pA1 GLN 396 HG3 -0.65 0.29 0.11 -0.04 2.39 2.11 1h4pA1 GLN 396 HE21 -0.17 0.35 0.05 -0.04 6.97 7.17 1h4pA1 GLN 396 HE22 -0.75 0.08 -0.28 -0.04 7.69 6.70 1h4pA1 LEU 397 H -0.41 0.65 -0.06 -0.55 8.37 8.01 1h4pA1 LEU 397 HA -0.58 -0.03 0.32 -0.75 4.35 3.31 1h4pA1 LEU 397 HB2 -0.27 0.07 0.13 -0.04 1.64 1.54 1h4pA1 LEU 397 HB3 -0.23 0.02 -0.01 -0.04 1.64 1.38 1h4pA1 LEU 397 HG -0.45 0.25 0.04 -0.04 1.64 1.43 1h4pA1 LEU 397 HD13 -0.60 0.01 -0.02 -0.04 0.93 0.28 1h4pA1 LEU 397 HD23 -1.36 -0.04 -0.06 -0.04 0.89 -0.61 1h4pA1 ASP 398 H -0.19 0.60 -0.15 -0.55 8.40 8.12 1h4pA1 ASP 398 HA -0.02 0.04 0.33 -0.75 4.63 4.24 1h4pA1 ASP 398 HB2 -0.10 0.06 0.16 -0.04 2.71 2.79 1h4pA1 ASP 398 HB3 -0.04 -0.07 -0.01 -0.04 2.70 2.53 1h4pA1 ALA 399 H -0.25 0.56 -0.20 -0.55 8.40 7.95 1h4pA1 ALA 399 HA -0.03 -0.00 0.46 -0.75 4.34 4.01 1h4pA1 ALA 399 HB3 -0.26 -0.05 0.12 -0.04 1.41 1.18 1h4pA1 PHE 400 H -0.43 0.73 0.01 -0.55 8.34 8.10 1h4pA1 PHE 400 HA 0.14 0.03 0.41 -0.75 4.62 4.45 1h4pA1 PHE 400 HB2 0.22 0.05 -0.06 -0.04 3.15 3.32 1h4pA1 PHE 400 HB3 0.24 0.10 -0.06 -0.04 3.06 3.30 1h4pA1 PHE 400 HD2 -0.28 -0.00 -0.15 -0.04 7.28 6.81 1h4pA1 PHE 400 HE2 -0.47 -0.06 -0.08 -0.04 7.38 6.73 1h4pA1 PHE 400 HZ 0.08 -0.07 -0.00 -0.04 7.32 7.29 1h4pA1 GLU 401 H 0.20 0.49 -0.42 -0.55 8.60 8.32 1h4pA1 GLU 401 HA 0.21 -0.00 0.50 -0.75 4.29 4.24 1h4pA1 GLU 401 HB2 0.16 0.12 0.07 -0.04 2.09 2.40 1h4pA1 GLU 401 HB3 0.13 -0.05 0.06 -0.04 1.99 2.09 1h4pA1 GLU 401 HG2 0.24 -0.06 -0.06 -0.04 2.34 2.43 1h4pA1 GLU 401 HG3 0.65 0.05 -0.04 -0.04 2.34 2.95 1h4pA1 MET 402 H 0.13 0.45 -0.45 -0.55 8.47 8.05 1h4pA1 MET 402 HA 0.06 -0.01 0.44 -0.75 4.52 4.26 1h4pA1 MET 402 HB2 0.11 0.17 0.13 -0.04 2.15 2.51 1h4pA1 MET 402 HB3 0.07 -0.09 0.03 -0.04 2.03 2.01 1h4pA1 MET 402 HG2 0.04 -0.09 0.04 -0.04 2.63 2.58 1h4pA1 MET 402 HG3 0.05 0.26 0.17 -0.04 2.56 3.00 1h4pA1 MET 402 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1h4pA1 ARG 403 H 0.15 0.30 -0.33 -0.55 8.46 8.03 1h4pA1 ARG 403 HA 0.06 0.07 0.55 -0.75 4.34 4.27 1h4pA1 ARG 403 HB2 0.09 0.10 -0.13 -0.04 1.90 1.92 1h4pA1 ARG 403 HB3 0.13 -0.05 0.01 -0.04 1.80 1.85 1h4pA1 ARG 403 HG2 0.13 -0.01 -0.21 -0.04 1.67 1.55 1h4pA1 ARG 403 HG3 0.09 -0.01 0.08 -0.04 1.67 1.78 1h4pA1 ARG 403 HD2 0.11 0.02 -0.04 -0.04 3.22 3.27 1h4pA1 ARG 403 HD3 0.13 -0.02 -0.11 -0.04 3.22 3.18 1h4pA1 GLY 404 H 0.05 0.17 0.13 -0.55 8.43 8.23 1h4pA1 GLY 404 HA2 0.11 0.07 0.55 -0.51 4.01 4.23 1h4pA1 GLY 404 HA3 0.14 0.48 0.78 -0.51 4.01 4.90 1h4pA1 GLY 405 H 0.16 0.65 0.03 -0.55 8.43 8.72 1h4pA1 GLY 405 HA2 0.07 0.04 0.19 -0.51 4.01 3.80 1h4pA1 GLY 405 HA3 -0.11 0.09 1.10 -0.51 4.01 4.58 1h4pA1 TRP 406 H -0.64 0.81 0.21 -0.55 7.97 7.80 1h4pA1 TRP 406 HA -0.05 0.20 0.79 -0.75 4.62 4.81 1h4pA1 TRP 406 HB2 0.12 -0.08 -0.11 -0.04 3.23 3.12 1h4pA1 TRP 406 HB3 0.05 0.03 -0.19 -0.04 3.23 3.09 1h4pA1 TRP 406 HD1 0.15 -0.00 -0.21 -0.04 7.22 7.11 1h4pA1 TRP 406 HE1 0.08 0.06 -0.05 -0.04 10.20 10.25 1h4pA1 TRP 406 HE3 0.52 -0.09 -0.50 -0.04 7.59 7.48 1h4pA1 TRP 406 HZ2 0.13 0.08 -0.03 -0.04 7.44 7.58 1h4pA1 TRP 406 HZ3 0.57 0.07 -0.09 -0.04 7.13 7.64 1h4pA1 TRP 406 HH2 0.54 0.06 -0.08 -0.04 7.19 7.67 1h4pA1 ILE 407 H 0.47 0.43 -0.03 -0.55 8.25 8.57 1h4pA1 ILE 407 HA 0.22 0.14 0.54 -0.75 4.18 4.33 1h4pA1 ILE 407 HB 0.02 0.13 -0.10 -0.04 1.89 1.90 1h4pA1 ILE 407 HG12 -0.37 0.03 -0.37 -0.04 1.49 0.74 1h4pA1 ILE 407 HG13 -0.25 0.00 -0.72 -0.04 1.21 0.20 1h4pA1 ILE 407 HG23 -0.12 -0.05 -0.48 -0.04 0.93 0.23 1h4pA1 ILE 407 HD13 -0.99 -0.03 -0.28 -0.04 0.88 -0.45 1h4pA1 ILE 408 H 0.46 0.61 0.15 -0.55 8.25 8.93 1h4pA1 ILE 408 HA -0.64 0.07 0.49 -0.75 4.18 3.35 1h4pA1 ILE 408 HB -0.16 0.06 0.01 -0.04 1.89 1.76 1h4pA1 ILE 408 HG12 -0.28 0.03 -0.38 -0.04 1.49 0.81 1h4pA1 ILE 408 HG13 -0.70 0.05 0.06 -0.04 1.21 0.57 1h4pA1 ILE 408 HG23 -0.16 0.04 0.03 -0.04 0.93 0.80 1h4pA1 ILE 408 HD13 -0.43 -0.01 -0.09 -0.04 0.88 0.30 1h4pA1 TRP 409 H -0.02 0.72 0.43 -0.55 7.97 8.55 1h4pA1 TRP 409 HA 0.06 0.02 0.74 -0.75 4.62 4.69 1h4pA1 TRP 409 HB2 0.24 -0.04 0.16 -0.04 3.23 3.55 1h4pA1 TRP 409 HB3 0.41 0.01 0.19 -0.04 3.23 3.81 1h4pA1 TRP 409 HD1 0.75 -0.01 -0.11 -0.04 7.22 7.81 1h4pA1 TRP 409 HE1 0.26 -0.04 -0.09 -0.04 10.20 10.29 1h4pA1 TRP 409 HE3 0.12 0.12 0.01 -0.04 7.59 7.80 1h4pA1 TRP 409 HZ2 0.10 -0.06 -0.02 -0.04 7.44 7.42 1h4pA1 TRP 409 HZ3 0.11 0.04 -0.06 -0.04 7.13 7.18 1h4pA1 TRP 409 HH2 -0.06 -0.02 -0.01 -0.04 7.19 7.06 1h4pA1 CYS 410 H -0.68 0.07 0.38 -0.55 8.50 7.73 1h4pA1 CYS 410 HA -0.57 -0.01 0.64 -0.75 4.58 3.88 1h4pA1 CYS 410 HB2 -0.18 -0.05 -0.48 -0.04 2.97 2.21 1h4pA1 CYS 410 HB3 0.03 0.59 0.47 -0.04 2.97 4.02 1h4pA1 TYR 411 H -0.12 0.44 0.38 -0.55 8.29 8.43 1h4pA1 TYR 411 HA -0.28 0.07 0.58 -0.75 4.56 4.17 1h4pA1 TYR 411 HB2 -0.28 0.01 0.09 -0.04 3.06 2.83 1h4pA1 TYR 411 HB3 -0.07 0.01 0.15 -0.04 2.98 3.04 1h4pA1 TYR 411 HD2 -0.30 -0.00 -0.02 -0.04 7.15 6.78 1h4pA1 TYR 411 HE2 -0.10 0.05 -0.03 -0.04 6.85 6.73 1h4pA1 LYS 412 H -0.04 0.18 0.10 -0.55 8.42 8.11 1h4pA1 LYS 412 HA -0.21 0.04 0.78 -0.75 4.32 4.18 1h4pA1 LYS 412 HB2 -0.30 0.08 0.05 -0.04 1.87 1.66 1h4pA1 LYS 412 HB3 -0.44 0.04 -0.18 -0.04 1.79 1.17 1h4pA1 LYS 412 HG2 -0.39 -0.14 0.06 -0.04 1.46 0.94 1h4pA1 LYS 412 HG3 -0.74 0.04 -0.16 -0.04 1.46 0.56 1h4pA1 LYS 412 HD2 -0.62 -0.06 -0.02 -0.04 1.69 0.94 1h4pA1 LYS 412 HD3 -2.05 0.06 0.02 -0.04 1.68 -0.33 1h4pA1 LYS 412 HE2 -0.98 -0.00 -0.00 -0.04 2.99 1.96 1h4pA1 LYS 412 HE3 -0.47 -0.05 -0.01 -0.04 2.99 2.42 1h4pA1 THR 413 H -0.02 0.29 0.20 -0.55 8.28 8.20 1h4pA1 THR 413 HA 0.22 0.25 0.85 -0.75 4.39 4.96 1h4pA1 THR 413 HB 0.12 0.04 0.23 -0.04 4.32 4.66 1h4pA1 THR 413 HG23 0.17 -0.01 -0.29 -0.04 1.22 1.04 1h4pA1 GLU 414 H 0.12 0.64 0.36 -0.55 8.60 9.18 1h4pA1 GLU 414 HA 0.11 0.14 0.53 -0.75 4.29 4.31 1h4pA1 GLU 414 HB2 0.08 -0.04 0.18 -0.04 2.09 2.27 1h4pA1 GLU 414 HB3 0.07 0.00 0.06 -0.04 1.99 2.09 1h4pA1 GLU 414 HG2 0.14 0.07 0.09 -0.04 2.34 2.59 1h4pA1 GLU 414 HG3 0.08 0.20 0.31 -0.04 2.34 2.89 1h4pA1 SER 415 H 0.09 -0.03 0.02 -0.55 8.46 7.99 1h4pA1 SER 415 HA 0.04 0.30 0.82 -0.75 4.49 4.90 1h4pA1 SER 415 HB2 0.04 -0.02 0.12 -0.04 3.95 4.05 1h4pA1 SER 415 HB3 0.03 0.09 -0.21 -0.04 3.93 3.80 1h4pA1 SER 416 H 0.12 0.00 0.00 -0.55 8.46 8.04 1h4pA1 SER 416 HA 0.18 0.11 0.73 -0.75 4.49 4.75 1h4pA1 SER 416 HB2 0.30 0.08 0.03 -0.04 3.95 4.32 1h4pA1 SER 416 HB3 0.27 0.07 -0.02 -0.04 3.93 4.21 1h4pA1 LEU 417 H 0.20 -0.06 0.19 -0.55 8.37 8.16 1h4pA1 LEU 417 HA 0.01 0.26 0.85 -0.75 4.35 4.72 1h4pA1 LEU 417 HB2 -0.03 0.20 -0.01 -0.04 1.64 1.76 1h4pA1 LEU 417 HB3 0.12 -0.13 0.13 -0.04 1.64 1.73 1h4pA1 LEU 417 HG -0.23 -0.01 -0.30 -0.04 1.64 1.05 1h4pA1 LEU 417 HD13 -0.20 0.02 -0.14 -0.04 0.93 0.57 1h4pA1 LEU 417 HD23 -0.83 0.02 -0.15 -0.04 0.89 -0.11 1h4pA1 GLU 418 H 0.23 -0.01 0.12 -0.55 8.60 8.40 1h4pA1 GLU 418 HA 0.04 0.22 0.28 -0.75 4.29 4.07 1h4pA1 GLU 418 HB2 0.15 -0.09 0.07 -0.04 2.09 2.19 1h4pA1 GLU 418 HB3 -0.33 -0.03 0.03 -0.04 1.99 1.62 1h4pA1 GLU 418 HG2 0.31 0.16 -0.02 -0.04 2.34 2.74 1h4pA1 GLU 418 HG3 0.36 0.03 0.02 -0.04 2.34 2.70 1h4pA1 TRP 419 H 0.37 -0.04 -0.45 -0.55 7.97 7.30 1h4pA1 TRP 419 HA 0.17 0.23 0.83 -0.75 4.62 5.09 1h4pA1 TRP 419 HB2 0.31 -0.06 -0.07 -0.04 3.23 3.38 1h4pA1 TRP 419 HB3 0.45 0.10 0.11 -0.04 3.23 3.84 1h4pA1 TRP 419 HD1 0.15 -0.12 -0.07 -0.04 7.22 7.14 1h4pA1 TRP 419 HE1 -0.03 -0.06 -0.05 -0.04 10.20 10.03 1h4pA1 TRP 419 HE3 0.61 0.14 0.00 -0.04 7.59 8.30 1h4pA1 TRP 419 HZ2 -0.29 0.02 -0.06 -0.04 7.44 7.07 1h4pA1 TRP 419 HZ3 -0.01 0.02 -0.08 -0.04 7.13 7.02 1h4pA1 TRP 419 HH2 -0.43 -0.03 -0.09 -0.04 7.19 6.60 1h4pA1 ASP 420 H 0.07 0.40 -0.52 -0.55 8.40 7.80 1h4pA1 ASP 420 HA -0.03 0.22 0.64 -0.75 4.63 4.72 1h4pA1 ASP 420 HB2 0.09 -0.12 -0.32 -0.04 2.71 2.32 1h4pA1 ASP 420 HB3 -0.00 0.05 0.10 -0.04 2.70 2.81 1h4pA1 ALA 421 H -0.19 0.74 0.19 -0.55 8.40 8.58 1h4pA1 ALA 421 HA -0.30 0.01 0.37 -0.75 4.34 3.67 1h4pA1 ALA 421 HB3 -0.31 0.02 0.10 -0.04 1.41 1.18 1h4pA1 GLN 422 H -0.44 0.50 0.05 -0.55 8.47 8.04 1h4pA1 GLN 422 HA -0.19 0.11 0.43 -0.75 4.36 3.95 1h4pA1 GLN 422 HB2 -0.33 -0.07 0.17 -0.04 2.15 1.87 1h4pA1 GLN 422 HB3 -0.24 0.01 0.01 -0.04 2.02 1.76 1h4pA1 GLN 422 HG2 -0.72 0.02 0.04 -0.04 2.40 1.70 1h4pA1 GLN 422 HG3 -1.36 0.23 0.12 -0.04 2.39 1.34 1h4pA1 GLN 422 HE21 -0.28 0.01 0.00 -0.04 6.97 6.65 1h4pA1 GLN 422 HE22 -0.38 -0.04 0.06 -0.04 7.69 7.29 1h4pA1 ARG 423 H -0.13 0.10 -0.17 -0.55 8.46 7.71 1h4pA1 ARG 423 HA 0.01 0.06 0.49 -0.75 4.34 4.15 1h4pA1 ARG 423 HB2 -0.05 0.08 0.18 -0.04 1.90 2.06 1h4pA1 ARG 423 HB3 -0.05 -0.05 0.05 -0.04 1.80 1.72 1h4pA1 ARG 423 HG2 -0.08 0.00 0.02 -0.04 1.67 1.57 1h4pA1 ARG 423 HG3 -0.08 -0.05 0.06 -0.04 1.67 1.56 1h4pA1 ARG 423 HD2 -0.01 0.27 -0.04 -0.04 3.22 3.40 1h4pA1 ARG 423 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.05 1h4pA1 LEU 424 H -0.06 0.56 -0.15 -0.55 8.37 8.17 1h4pA1 LEU 424 HA -0.05 -0.02 0.36 -0.75 4.35 3.89 1h4pA1 LEU 424 HB2 -0.04 0.11 0.09 -0.04 1.64 1.76 1h4pA1 LEU 424 HB3 0.11 -0.04 -0.19 -0.04 1.64 1.48 1h4pA1 LEU 424 HG -0.05 0.24 0.02 -0.04 1.64 1.81 1h4pA1 LEU 424 HD13 -0.06 -0.02 -0.21 -0.04 0.93 0.60 1h4pA1 LEU 424 HD23 -0.01 -0.05 -0.13 -0.04 0.89 0.67 1h4pA1 MET 425 H 0.03 0.63 -0.11 -0.55 8.47 8.48 1h4pA1 MET 425 HA 0.15 0.14 0.45 -0.75 4.52 4.51 1h4pA1 MET 425 HB2 0.10 0.05 0.17 -0.04 2.15 2.43 1h4pA1 MET 425 HB3 0.13 -0.01 -0.02 -0.04 2.03 2.09 1h4pA1 MET 425 HG2 0.40 0.16 -0.12 -0.04 2.63 3.03 1h4pA1 MET 425 HG3 0.17 0.00 0.03 -0.04 2.56 2.72 1h4pA1 MET 425 HE3 0.21 -0.02 -0.17 -0.04 2.10 2.09 1h4pA1 PHE 426 H 0.15 0.50 -0.08 -0.55 8.34 8.35 1h4pA1 PHE 426 HA -0.02 0.05 0.38 -0.75 4.62 4.28 1h4pA1 PHE 426 HB2 -0.05 0.03 0.14 -0.04 3.15 3.22 1h4pA1 PHE 426 HB3 -0.07 0.02 0.13 -0.04 3.06 3.10 1h4pA1 PHE 426 HD2 -0.04 0.00 -0.03 -0.04 7.28 7.16 1h4pA1 PHE 426 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.27 1h4pA1 PHE 426 HZ -0.03 -0.03 -0.00 -0.04 7.32 7.22 1h4pA1 ASN 427 H -0.00 0.42 -0.34 -0.55 8.53 8.05 1h4pA1 ASN 427 HA -0.26 0.13 0.70 -0.75 4.76 4.57 1h4pA1 ASN 427 HB2 -0.14 0.07 0.11 -0.04 2.88 2.88 1h4pA1 ASN 427 HB3 -0.18 -0.07 0.15 -0.04 2.79 2.66 1h4pA1 ASN 427 HD21 0.05 -0.11 0.01 -0.04 7.03 6.93 1h4pA1 ASN 427 HD22 -0.06 0.28 0.04 -0.04 7.74 7.97 1h4pA1 GLY 428 H -0.08 0.52 -0.49 -0.55 8.43 7.83 1h4pA1 GLY 428 HA2 -0.03 0.11 0.28 -0.51 4.01 3.86 1h4pA1 GLY 428 HA3 -0.06 -0.00 0.35 -0.51 4.01 3.79 1h4pA1 LEU 429 H -0.00 0.52 -0.18 -0.55 8.37 8.16 1h4pA1 LEU 429 HA 0.06 0.11 0.64 -0.75 4.35 4.40 1h4pA1 LEU 429 HB2 0.01 -0.02 0.01 -0.04 1.64 1.59 1h4pA1 LEU 429 HB3 0.08 -0.09 -0.00 -0.04 1.64 1.58 1h4pA1 LEU 429 HG -0.10 0.16 -0.22 -0.04 1.64 1.45 1h4pA1 LEU 429 HD13 -0.39 -0.04 -0.06 -0.04 0.93 0.39 1h4pA1 LEU 429 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.90 1h4pA1 PHE 430 H 0.14 0.30 -0.29 -0.55 8.34 7.94 1h4pA1 PHE 430 HA 0.01 0.17 0.72 -0.75 4.62 4.77 1h4pA1 PHE 430 HB2 0.02 -0.14 -0.23 -0.04 3.15 2.76 1h4pA1 PHE 430 HB3 0.05 -0.01 -0.15 -0.04 3.06 2.91 1h4pA1 PHE 430 HD2 0.07 0.02 -0.14 -0.04 7.28 7.19 1h4pA1 PHE 430 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.42 1h4pA1 PHE 430 HZ -0.25 -0.02 -0.06 -0.04 7.32 6.94 1h4pA1 PRO 431 HA -0.09 -0.05 0.28 -0.51 4.44 4.08 1h4pA1 PRO 431 HB2 -0.27 -0.01 0.02 -0.04 2.28 1.97 1h4pA1 PRO 431 HB3 -0.15 0.17 -0.01 -0.04 2.02 1.99 1h4pA1 PRO 431 HG2 -0.35 0.04 0.02 -0.04 2.03 1.69 1h4pA1 PRO 431 HG3 -0.20 -0.01 0.00 -0.04 2.03 1.78 1h4pA1 PRO 431 HD2 -1.44 0.07 0.09 -0.04 3.68 2.36 1h4pA1 PRO 431 HD3 -0.45 0.13 0.12 -0.04 3.65 3.40 1h4pA1 GLN 432 H -0.03 0.18 0.04 -0.55 8.47 8.11 1h4pA1 GLN 432 HA -0.00 0.00 0.48 -0.75 4.36 4.08 1h4pA1 GLN 432 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1h4pA1 GLN 432 HB3 0.02 -0.02 0.04 -0.04 2.02 2.01 1h4pA1 GLN 432 HG2 0.14 0.14 -0.30 -0.04 2.40 2.33 1h4pA1 GLN 432 HG3 0.09 -0.07 -0.04 -0.04 2.39 2.33 1h4pA1 GLN 432 HE21 -0.10 0.43 0.22 -0.04 6.97 7.47 1h4pA1 GLN 432 HE22 0.08 0.37 0.17 -0.04 7.69 8.27 1h4pA1 PRO 433 HA -0.03 0.22 0.33 -0.51 4.44 4.44 1h4pA1 PRO 433 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.22 1h4pA1 PRO 433 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1h4pA1 PRO 433 HG2 -0.03 -0.11 -0.05 -0.04 2.03 1.80 1h4pA1 PRO 433 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1h4pA1 PRO 433 HD2 -0.03 0.12 0.47 -0.04 3.68 4.20 1h4pA1 PRO 433 HD3 -0.02 0.11 0.17 -0.04 3.65 3.86 1h4pA1 LEU 434 H -0.04 0.25 0.09 -0.55 8.37 8.11 1h4pA1 LEU 434 HA -0.05 0.21 0.19 -0.75 4.35 3.95 1h4pA1 LEU 434 HB2 0.04 0.00 0.04 -0.04 1.64 1.68 1h4pA1 LEU 434 HB3 0.22 -0.02 0.04 -0.04 1.64 1.83 1h4pA1 LEU 434 HG -0.16 0.11 0.15 -0.04 1.64 1.70 1h4pA1 LEU 434 HD13 -0.16 0.00 -0.19 -0.04 0.93 0.55 1h4pA1 LEU 434 HD23 0.03 0.04 -0.01 -0.04 0.89 0.91 1h4pA1 THR 435 H -0.01 0.00 -0.47 -0.55 8.28 7.25 1h4pA1 THR 435 HA 0.00 0.21 0.66 -0.75 4.39 4.50 1h4pA1 THR 435 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 1h4pA1 THR 435 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1h4pA1 ASP 436 H -0.05 0.46 -0.40 -0.55 8.40 7.87 1h4pA1 ASP 436 HA -0.05 -0.02 0.36 -0.75 4.63 4.17 1h4pA1 ASP 436 HB2 -0.05 0.04 -0.16 -0.04 2.71 2.50 1h4pA1 ASP 436 HB3 -0.07 -0.05 -0.07 -0.04 2.70 2.47 1h4pA1 ARG 437 H -0.06 0.18 0.11 -0.55 8.46 8.14 1h4pA1 ARG 437 HA -0.08 0.14 0.83 -0.75 4.34 4.49 1h4pA1 ARG 437 HB2 -0.05 0.01 0.06 -0.04 1.90 1.88 1h4pA1 ARG 437 HB3 -0.04 -0.14 -0.22 -0.04 1.80 1.36 1h4pA1 ARG 437 HG2 -0.05 0.24 -0.67 -0.04 1.67 1.14 1h4pA1 ARG 437 HG3 -0.03 -0.07 -0.10 -0.04 1.67 1.42 1h4pA1 ARG 437 HD2 -0.04 -0.12 -0.10 -0.04 3.22 2.93 1h4pA1 ARG 437 HD3 -0.07 0.13 0.01 -0.04 3.22 3.25 1h4pA1 LYS 438 H -0.14 0.19 0.05 -0.55 8.42 7.97 1h4pA1 LYS 438 HA -0.27 0.16 0.68 -0.75 4.32 4.13 1h4pA1 LYS 438 HB2 -0.55 -0.00 0.02 -0.04 1.87 1.29 1h4pA1 LYS 438 HB3 -0.69 -0.01 0.06 -0.04 1.79 1.11 1h4pA1 LYS 438 HG2 -0.18 0.01 -0.04 -0.04 1.46 1.22 1h4pA1 LYS 438 HG3 -0.14 -0.00 -0.09 -0.04 1.46 1.18 1h4pA1 LYS 438 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.62 1h4pA1 LYS 438 HD3 -0.14 -0.05 -0.01 -0.04 1.68 1.44 1h4pA1 LYS 438 HE2 -0.08 -0.04 -0.02 -0.04 2.99 2.81 1h4pA1 LYS 438 HE3 -0.06 0.05 -0.04 -0.04 2.99 2.89 1h4pA1 TYR 439 H -0.08 0.01 -0.17 -0.55 8.29 7.50 1h4pA1 TYR 439 HA -0.02 0.22 0.73 -0.75 4.56 4.74 1h4pA1 TYR 439 HB2 -0.03 -0.03 0.15 -0.04 3.06 3.10 1h4pA1 TYR 439 HB3 -0.02 0.02 0.08 -0.04 2.98 3.01 1h4pA1 TYR 439 HD2 -0.02 0.03 -0.09 -0.04 7.15 7.03 1h4pA1 TYR 439 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.77 1h4pA1 PRO 440 HA -0.00 0.01 0.40 -0.51 4.44 4.34 1h4pA1 PRO 440 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.19 1h4pA1 PRO 440 HB3 -0.02 0.04 0.04 -0.04 2.02 2.05 1h4pA1 PRO 440 HG2 -0.04 0.06 -0.03 -0.04 2.03 1.98 1h4pA1 PRO 440 HG3 -0.05 0.09 -0.08 -0.04 2.03 1.95 1h4pA1 PRO 440 HD2 -0.02 0.11 -0.02 -0.04 3.68 3.71 1h4pA1 PRO 440 HD3 -0.09 0.17 -0.77 -0.04 3.65 2.91 1h4pA1 ASN 441 H -0.01 0.16 0.13 -0.55 8.53 8.27 1h4pA1 ASN 441 HA -0.01 0.00 0.33 -0.75 4.76 4.33 1h4pA1 ASN 441 HB2 -0.00 0.02 -0.09 -0.04 2.88 2.77 1h4pA1 ASN 441 HB3 0.00 0.16 -0.17 -0.04 2.79 2.74 1h4pA1 ASN 441 HD21 -0.00 0.07 -0.03 -0.04 7.03 7.03 1h4pA1 ASN 441 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.68 1h4pA1 GLN 442 H -0.00 0.21 -0.20 -0.55 8.47 7.93 1h4pA1 GLN 442 HA -0.00 0.16 0.36 -0.75 4.36 4.12 1h4pA1 GLN 442 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.06 1h4pA1 GLN 442 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.90 1h4pA1 GLN 442 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.34 1h4pA1 GLN 442 HG3 0.04 0.34 -0.03 -0.04 2.39 2.71 1h4pA1 GLN 442 HE21 -0.03 0.20 0.18 -0.04 6.97 7.28 1h4pA1 GLN 442 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1h4pA1 CYS 443 H -0.03 0.08 -0.23 -0.55 8.50 7.77 1h4pA1 CYS 443 HA -0.04 0.11 0.44 -0.75 4.58 4.33 1h4pA1 CYS 443 HB2 -0.03 0.01 -0.02 -0.04 2.97 2.88 1h4pA1 CYS 443 HB3 -0.03 0.06 0.06 -0.04 2.97 3.01 1h4pA1 GLY 444 H -0.01 0.29 -0.58 -0.55 8.43 7.58 1h4pA1 GLY 444 HA2 -0.00 0.16 0.72 -0.51 4.01 4.37 1h4pA1 GLY 444 HA3 -0.00 -0.00 0.27 -0.51 4.01 3.76 1h4pA1 THR 445 H -0.01 0.30 -0.50 -0.55 8.28 7.52 1h4pA1 THR 445 HA -0.01 0.15 0.79 -0.75 4.39 4.57 1h4pA1 THR 445 HB -0.00 -0.09 0.10 -0.04 4.32 4.28 1h4pA1 THR 445 HG23 -0.00 0.00 -0.19 -0.04 1.22 0.99 1h4pA1 ILE 446 H -0.01 0.31 -0.09 -0.55 8.25 7.91 1h4pA1 ILE 446 HA -0.02 0.08 0.89 -0.75 4.18 4.37 1h4pA1 ILE 446 HB -0.02 0.06 0.01 -0.04 1.89 1.89 1h4pA1 ILE 446 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.33 1h4pA1 ILE 446 HG13 -0.03 0.05 -0.38 -0.04 1.21 0.81 1h4pA1 ILE 446 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.71 1h4pA1 ILE 446 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1h4pA1 SER 447 H -0.02 -0.02 0.06 -0.55 8.46 7.94 1h4pA1 SER 447 HA -0.01 0.15 0.51 -0.75 4.49 4.39 1h4pA1 SER 447 HB2 -0.01 0.17 -0.18 -0.04 3.95 3.89 1h4pA1 SER 447 HB3 -0.01 -0.10 -0.06 -0.04 3.93 3.72 1h4pA1 ASN 448 H -0.02 0.11 0.05 -0.55 8.53 8.13 1h4pA1 ASN 448 HA -0.02 0.17 0.30 -0.75 4.76 4.46 1h4pA1 ASN 448 HB2 -0.02 0.00 0.10 -0.04 2.88 2.92 1h4pA1 ASN 448 HB3 -0.02 0.03 0.08 -0.04 2.79 2.84 1h4pA1 ASN 448 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.02 1h4pA1 ASN 448 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72