REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kn5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.473 4.480 -0.012 0.000 0.000 1 M C 0.000 176.278 176.300 -0.036 0.000 0.000 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.000 1 M CB 0.000 32.594 32.600 -0.010 0.000 0.000 2 Q N 0.996 120.775 119.800 -0.035 0.000 2.293 2 Q HA 0.709 5.186 4.340 -0.128 -0.214 0.251 2 Q C 0.219 176.181 176.000 -0.065 0.000 0.930 2 Q CA -0.644 55.106 55.803 -0.089 0.000 0.893 2 Q CB 1.036 29.717 28.738 -0.095 0.000 1.215 2 Q HN 0.168 8.431 8.270 -0.012 0.000 0.425 3 I N -4.237 116.244 120.570 -0.148 0.000 2.934 3 I HA 0.472 4.697 4.170 0.093 0.000 0.306 3 I C -2.453 173.539 176.117 -0.208 0.000 1.110 3 I CA -1.566 59.700 61.300 -0.056 0.000 1.019 3 I CB 3.850 41.824 38.000 -0.043 0.000 1.227 3 I HN -0.417 7.663 8.210 -0.218 0.000 0.434 4 F N 0.074 119.993 119.950 -0.052 0.000 2.495 4 F HA 0.779 5.512 4.527 -0.044 -0.232 0.327 4 F C -0.533 175.224 175.800 -0.072 0.000 1.103 4 F CA -2.185 55.783 58.000 -0.054 0.000 0.949 4 F CB 3.390 42.359 39.000 -0.050 0.000 1.142 4 F HN -0.440 8.021 8.300 0.269 0.000 0.457 5 V N 4.612 124.567 119.914 0.068 0.000 2.313 5 V HA 0.219 4.489 4.120 -0.015 -0.159 0.278 5 V C -0.791 175.310 176.094 0.011 0.000 1.017 5 V CA -0.902 61.404 62.300 0.011 0.000 0.823 5 V CB 1.276 33.091 31.823 -0.012 0.000 1.010 5 V HN 0.054 8.266 8.190 0.037 0.000 0.443 6 K N 8.071 128.443 120.400 -0.046 0.000 2.276 6 K HA 0.502 4.968 4.320 0.013 -0.138 0.285 6 K C 0.878 177.480 176.600 0.003 0.000 1.062 6 K CA -2.516 53.751 56.287 -0.034 0.000 0.918 6 K CB -0.325 32.114 32.500 -0.101 0.000 1.055 6 K HN 0.465 8.640 8.250 -0.125 0.000 0.477 7 T N 2.378 116.950 114.554 0.030 0.000 2.889 7 T HA -0.124 4.256 4.350 0.051 0.000 0.340 7 T C 0.542 175.281 174.700 0.063 0.000 1.145 7 T CA -0.493 61.634 62.100 0.044 0.000 0.986 7 T CB 0.608 69.495 68.868 0.032 0.000 1.461 7 T HN 0.145 8.402 8.240 0.028 0.000 0.541 8 L N -1.716 119.540 121.223 0.055 0.000 2.808 8 L HA 0.346 4.729 4.340 0.072 0.000 0.246 8 L C 0.470 177.362 176.870 0.037 0.000 1.153 8 L CA 0.225 55.098 54.840 0.055 0.000 0.956 8 L CB 0.318 42.405 42.059 0.047 0.000 1.270 8 L HN 0.270 8.526 8.230 0.043 0.000 0.528 9 T N -3.977 110.596 114.554 0.031 0.000 3.000 9 T HA 0.069 4.431 4.350 0.021 0.000 0.248 9 T C 1.156 175.870 174.700 0.022 0.000 1.034 9 T CA 0.055 62.169 62.100 0.023 0.000 1.060 9 T CB 1.630 70.509 68.868 0.018 0.000 0.983 9 T HN -0.523 7.687 8.240 0.032 0.049 0.482 10 G N 1.171 109.986 108.800 0.025 0.000 2.559 10 G HA2 -0.246 3.729 3.960 0.025 0.000 0.202 10 G HA3 -0.246 3.725 3.960 0.019 0.000 0.202 10 G C -0.500 174.414 174.900 0.024 0.000 0.992 10 G CA -0.259 44.855 45.100 0.023 0.000 0.764 10 G HN -0.650 7.657 8.290 0.029 0.000 0.525 11 K N 1.238 121.653 120.400 0.025 0.000 2.258 11 K HA 0.099 4.436 4.320 0.027 0.000 0.264 11 K C -0.973 175.649 176.600 0.037 0.000 1.007 11 K CA 0.294 56.597 56.287 0.028 0.000 0.941 11 K CB 1.002 33.516 32.500 0.022 0.000 0.966 11 K HN -0.446 7.819 8.250 0.025 0.000 0.480 12 T N -3.472 111.112 114.554 0.050 0.000 2.924 12 T HA 0.293 4.690 4.350 0.078 0.000 0.291 12 T C -0.782 173.959 174.700 0.069 0.000 1.045 12 T CA -1.538 60.613 62.100 0.085 0.000 1.015 12 T CB 2.459 71.410 68.868 0.139 0.000 1.103 12 T HN -0.033 8.234 8.240 0.045 0.000 0.496 13 I N 1.415 122.027 120.570 0.071 0.000 2.608 13 I HA 0.175 4.333 4.170 -0.019 0.000 0.295 13 I C -0.731 175.307 176.117 -0.132 0.000 1.049 13 I CA -0.921 60.370 61.300 -0.016 0.000 1.063 13 I CB 3.793 41.777 38.000 -0.027 0.000 1.248 13 I HN -0.429 7.854 8.210 0.123 0.000 0.424 14 T N 6.754 121.194 114.554 -0.189 0.000 2.797 14 T HA 0.389 4.332 4.350 -0.678 0.000 0.279 14 T C -1.074 173.472 174.700 -0.257 0.000 0.991 14 T CA -0.270 61.604 62.100 -0.377 0.000 0.979 14 T CB 1.438 70.117 68.868 -0.315 0.000 0.943 14 T HN 0.181 8.351 8.240 -0.117 0.000 0.444 15 L N 5.896 126.949 121.223 -0.282 0.000 2.385 15 L HA 0.357 4.617 4.340 -0.133 0.000 0.273 15 L C -1.559 175.225 176.870 -0.144 0.000 0.990 15 L CA -0.798 53.939 54.840 -0.171 0.000 0.821 15 L CB 3.080 45.059 42.059 -0.134 0.000 1.279 15 L HN 0.144 8.127 8.230 -0.411 0.000 0.412 16 E N 3.666 123.805 120.200 -0.100 0.000 1.993 16 E HA 0.142 4.443 4.350 -0.082 0.000 0.271 16 E C -0.465 176.101 176.600 -0.056 0.000 1.008 16 E CA -0.253 56.101 56.400 -0.076 0.000 0.814 16 E CB -0.618 29.046 29.700 -0.060 0.000 1.098 16 E HN 0.374 8.680 8.360 -0.089 0.000 0.407 17 V N -0.530 119.351 119.914 -0.055 0.000 3.182 17 V HA 0.521 4.621 4.120 -0.034 0.000 0.311 17 V C -1.451 174.626 176.094 -0.029 0.000 1.221 17 V CA -2.972 59.305 62.300 -0.039 0.000 1.060 17 V CB 3.345 35.144 31.823 -0.041 0.000 1.164 17 V HN -0.458 7.694 8.190 -0.064 0.000 0.466 18 E N -3.678 116.510 120.200 -0.021 0.000 2.392 18 E HA 0.430 4.772 4.350 -0.014 0.000 0.279 18 E C -2.168 174.427 176.600 -0.008 0.000 0.964 18 E CA -3.050 53.342 56.400 -0.014 0.000 0.777 18 E CB 0.709 30.402 29.700 -0.011 0.000 1.249 18 E HN -0.126 8.222 8.360 -0.020 0.000 0.449 19 P HA -0.209 4.214 4.420 0.004 0.000 0.220 19 P C 0.332 177.635 177.300 0.004 0.000 1.144 19 P CA 2.205 65.306 63.100 0.002 0.000 0.800 19 P CB 0.290 31.991 31.700 0.001 0.000 0.772 20 S N -6.427 109.273 115.700 0.001 0.000 2.399 20 S HA -0.266 4.206 4.470 0.002 0.000 0.231 20 S C 0.312 174.914 174.600 0.004 0.000 1.022 20 S CA 1.005 59.206 58.200 0.002 0.000 0.983 20 S CB -0.246 62.953 63.200 -0.001 0.000 0.803 20 S HN -0.350 7.913 8.310 -0.002 0.046 0.480 21 D N 3.396 123.797 120.400 0.002 0.000 2.399 21 D HA 0.025 4.667 4.640 0.003 0.000 0.241 21 D C -0.180 176.129 176.300 0.014 0.000 1.133 21 D CA 1.409 55.411 54.000 0.004 0.000 0.890 21 D CB 1.285 42.083 40.800 -0.003 0.000 1.201 21 D HN -0.503 7.743 8.370 -0.001 0.123 0.432 22 T N -3.626 110.938 114.554 0.016 0.000 2.881 22 T HA 0.339 4.810 4.350 0.042 -0.096 0.278 22 T C 1.340 176.056 174.700 0.026 0.000 0.982 22 T CA -1.802 60.315 62.100 0.029 0.000 0.989 22 T CB 2.536 71.421 68.868 0.027 0.000 1.058 22 T HN -0.062 8.184 8.240 0.011 0.000 0.529 23 I N -0.092 120.503 120.570 0.042 0.000 2.423 23 I HA -0.407 3.767 4.170 0.006 0.000 0.254 23 I C 1.703 177.827 176.117 0.013 0.000 1.151 23 I CA 2.471 63.786 61.300 0.025 0.000 1.421 23 I CB -1.352 36.673 38.000 0.041 0.000 1.079 23 I HN 0.616 8.865 8.210 0.065 0.000 0.431 24 E N 0.505 120.715 120.200 0.017 0.000 2.046 24 E HA -0.340 4.141 4.350 0.009 -0.125 0.190 24 E C 2.073 178.675 176.600 0.004 0.000 0.982 24 E CA 2.871 59.277 56.400 0.011 0.000 0.800 24 E CB -0.130 29.578 29.700 0.013 0.000 0.756 24 E HN -0.306 8.040 8.360 0.025 0.028 0.449 25 N N -0.254 118.448 118.700 0.003 0.000 2.080 25 N HA -0.248 4.491 4.740 -0.003 0.000 0.189 25 N C 2.570 178.075 175.510 -0.008 0.000 1.036 25 N CA 2.842 55.890 53.050 -0.002 0.000 0.846 25 N CB -0.080 38.406 38.487 -0.002 0.000 1.015 25 N HN -0.794 7.589 8.380 0.007 0.000 0.423 26 V N -0.095 119.813 119.914 -0.010 0.000 2.453 26 V HA -0.503 3.604 4.120 -0.022 0.000 0.252 26 V C 1.612 177.695 176.094 -0.018 0.000 1.068 26 V CA 4.391 66.680 62.300 -0.018 0.000 1.070 26 V CB -0.479 31.331 31.823 -0.021 0.000 0.664 26 V HN -0.278 7.909 8.190 -0.005 0.000 0.461 27 K N -2.877 117.515 120.400 -0.012 0.000 2.365 27 K HA -0.073 4.239 4.320 -0.013 0.000 0.197 27 K C 0.925 177.519 176.600 -0.009 0.000 1.042 27 K CA 1.988 58.269 56.287 -0.010 0.000 0.987 27 K CB -0.072 32.425 32.500 -0.006 0.000 0.779 27 K HN -0.644 7.475 8.250 -0.008 0.126 0.484 28 A N -1.217 121.598 122.820 -0.008 0.000 2.178 28 A HA -0.020 4.296 4.320 -0.007 0.000 0.211 28 A C 1.215 178.793 177.584 -0.011 0.000 1.157 28 A CA 1.978 54.011 52.037 -0.008 0.000 0.780 28 A CB -0.338 18.659 19.000 -0.005 0.000 0.828 28 A HN -0.347 7.612 8.150 -0.008 0.187 0.476 29 K N -1.622 118.769 120.400 -0.016 0.000 2.202 29 K HA 0.059 4.499 4.320 -0.018 -0.131 0.201 29 K C 1.914 178.500 176.600 -0.023 0.000 1.051 29 K CA 0.755 57.030 56.287 -0.020 0.000 0.977 29 K CB 0.260 32.745 32.500 -0.025 0.000 0.792 29 K HN -0.223 7.863 8.250 -0.016 0.155 0.469 30 I N -0.544 120.012 120.570 -0.023 0.000 2.454 30 I HA -0.540 3.612 4.170 -0.030 0.000 0.254 30 I C 0.834 176.941 176.117 -0.017 0.000 1.156 30 I CA 3.756 65.042 61.300 -0.023 0.000 1.433 30 I CB -0.344 37.643 38.000 -0.021 0.000 1.082 30 I HN -0.294 7.904 8.210 -0.022 0.000 0.432 31 Q N 0.346 120.138 119.800 -0.013 0.000 2.062 31 Q HA -0.475 3.861 4.340 -0.008 0.000 0.209 31 Q C 2.174 178.167 176.000 -0.011 0.000 0.996 31 Q CA 3.365 59.162 55.803 -0.010 0.000 0.859 31 Q CB -0.594 28.140 28.738 -0.008 0.000 0.920 31 Q HN -0.086 8.157 8.270 -0.013 0.019 0.415 32 D N -1.366 119.026 120.400 -0.014 0.000 2.149 32 D HA -0.265 4.368 4.640 -0.012 0.000 0.194 32 D C 1.491 177.781 176.300 -0.017 0.000 1.001 32 D CA 2.732 56.723 54.000 -0.015 0.000 0.849 32 D CB -0.325 40.464 40.800 -0.018 0.000 0.939 32 D HN -0.327 8.046 8.370 -0.014 -0.012 0.449 33 K N -1.601 118.787 120.400 -0.021 0.000 2.062 33 K HA -0.097 4.209 4.320 -0.023 0.000 0.205 33 K C 1.085 177.676 176.600 -0.015 0.000 1.051 33 K CA 1.920 58.193 56.287 -0.022 0.000 0.941 33 K CB 0.458 32.939 32.500 -0.032 0.000 0.719 33 K HN -0.564 7.535 8.250 -0.022 0.138 0.440 34 E N -4.384 115.810 120.200 -0.011 0.000 2.290 34 E HA 0.127 4.474 4.350 -0.005 0.000 0.195 34 E C 0.828 177.426 176.600 -0.004 0.000 0.938 34 E CA 0.515 56.911 56.400 -0.006 0.000 1.018 34 E CB 1.798 31.497 29.700 -0.003 0.000 1.042 34 E HN -0.258 8.095 8.360 -0.012 0.000 0.483 35 G N -3.117 105.681 108.800 -0.004 0.000 2.977 35 G HA2 -0.211 3.849 3.960 -0.005 0.000 0.211 35 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.211 35 G C -1.011 173.887 174.900 -0.002 0.000 0.994 35 G CA -0.350 44.748 45.100 -0.003 0.000 0.795 35 G HN -0.107 8.180 8.290 -0.005 0.000 0.518 36 I N 2.746 123.315 120.570 -0.001 0.000 2.741 36 I HA -0.019 4.152 4.170 0.001 0.000 0.288 36 I C -1.124 174.993 176.117 -0.000 0.000 1.192 36 I CA -2.835 58.466 61.300 0.001 0.000 1.426 36 I CB -1.091 36.911 38.000 0.002 0.000 1.367 36 I HN -0.297 7.912 8.210 -0.001 0.000 0.563 37 P HA 0.187 4.606 4.420 -0.000 0.000 0.265 37 P C -1.366 175.935 177.300 0.001 0.000 1.193 37 P CA -0.632 62.469 63.100 0.001 0.000 0.765 37 P CB -0.216 31.485 31.700 0.001 0.000 0.823 38 P HA -0.252 4.168 4.420 0.000 0.000 0.218 38 P C 0.772 178.074 177.300 0.003 0.000 1.148 38 P CA 2.334 65.435 63.100 0.001 0.000 0.822 38 P CB 0.045 31.745 31.700 0.000 0.000 0.784 39 D N -4.947 115.455 120.400 0.004 0.000 2.219 39 D HA -0.282 4.362 4.640 0.006 0.000 0.205 39 D C 1.148 177.451 176.300 0.006 0.000 0.970 39 D CA 2.849 56.852 54.000 0.005 0.000 0.851 39 D CB -1.510 39.293 40.800 0.005 0.000 0.943 39 D HN 0.599 8.946 8.370 0.003 0.024 0.488 40 Q N -1.831 117.972 119.800 0.005 0.000 2.360 40 Q HA 0.066 4.409 4.340 0.006 0.000 0.202 40 Q C -0.974 175.030 176.000 0.007 0.000 0.915 40 Q CA -0.378 55.429 55.803 0.006 0.000 0.943 40 Q CB 0.528 29.269 28.738 0.005 0.000 1.064 40 Q HN -0.354 7.778 8.270 0.004 0.141 0.511 41 Q N -0.913 118.891 119.800 0.006 0.000 2.245 41 Q HA 0.625 5.134 4.340 0.009 -0.163 0.256 41 Q C -0.470 175.535 176.000 0.008 0.000 0.942 41 Q CA -0.638 55.169 55.803 0.007 0.000 0.896 41 Q CB 2.580 31.321 28.738 0.004 0.000 1.272 41 Q HN -0.440 7.631 8.270 0.005 0.202 0.442 42 R N 1.148 121.655 120.500 0.011 0.000 2.744 42 R HA 0.399 4.743 4.340 0.007 0.000 0.279 42 R C -2.508 173.800 176.300 0.014 0.000 0.977 42 R CA -1.848 54.259 56.100 0.011 0.000 0.906 42 R CB 4.161 34.469 30.300 0.013 0.000 1.197 42 R HN 0.098 8.376 8.270 0.014 0.000 0.463 43 L N 1.473 122.699 121.223 0.005 0.000 2.381 43 L HA 0.808 5.354 4.340 0.038 -0.183 0.274 43 L C -1.434 175.443 176.870 0.011 0.000 0.988 43 L CA -0.965 53.880 54.840 0.008 0.000 0.824 43 L CB 2.662 44.703 42.059 -0.030 0.000 1.263 43 L HN 0.516 8.744 8.230 -0.003 0.000 0.410 44 I N 2.092 122.699 120.570 0.063 0.000 2.533 44 I HA 0.723 5.145 4.170 0.050 -0.221 0.290 44 I C -1.703 174.515 176.117 0.168 0.000 1.056 44 I CA -1.197 60.145 61.300 0.071 0.000 1.057 44 I CB 3.786 41.802 38.000 0.026 0.000 1.240 44 I HN -0.158 8.112 8.210 0.100 0.000 0.423 45 F N 7.591 127.536 119.950 -0.008 0.000 2.671 45 F HA 0.386 4.947 4.527 0.055 0.000 0.332 45 F C -1.173 174.639 175.800 0.019 0.000 1.189 45 F CA -0.385 57.633 58.000 0.031 0.000 0.988 45 F CB 3.293 42.317 39.000 0.039 0.000 1.258 45 F HN -0.301 8.102 8.300 0.172 0.000 0.471 46 A N 7.846 130.406 122.820 -0.434 0.000 2.925 46 A HA -0.329 3.771 4.320 -0.367 0.000 0.265 46 A C 0.246 177.766 177.584 -0.106 0.000 1.419 46 A CA 0.341 52.180 52.037 -0.329 0.000 0.807 46 A CB -2.116 16.681 19.000 -0.339 0.000 1.043 46 A HN 0.835 8.688 8.150 -0.495 0.000 0.600 47 G N -5.446 103.309 108.800 -0.075 0.000 2.199 47 G HA2 -0.334 3.603 3.960 -0.039 0.000 0.254 47 G HA3 -0.334 3.611 3.960 -0.026 0.000 0.254 47 G C -0.416 174.499 174.900 0.026 0.000 0.982 47 G CA -0.226 44.859 45.100 -0.026 0.000 0.632 47 G HN 0.120 8.314 8.290 -0.108 0.031 0.529 48 K N 2.970 123.414 120.400 0.073 0.000 2.316 48 K HA 0.001 4.385 4.320 0.107 0.000 0.289 48 K C -0.601 176.052 176.600 0.087 0.000 1.070 48 K CA -1.210 55.149 56.287 0.120 0.000 0.928 48 K CB -0.320 32.318 32.500 0.230 0.000 1.039 48 K HN -0.597 7.623 8.250 0.080 0.078 0.480 49 Q N 3.976 123.822 119.800 0.075 0.000 2.344 49 Q HA -0.040 4.439 4.340 0.028 -0.123 0.253 49 Q C -0.167 175.867 176.000 0.057 0.000 1.050 49 Q CA -0.298 55.534 55.803 0.049 0.000 0.912 49 Q CB -0.066 28.697 28.738 0.042 0.000 1.258 49 Q HN 0.299 8.616 8.270 0.078 0.000 0.443 50 L N 5.393 126.604 121.223 -0.019 0.000 2.516 50 L HA -0.212 4.113 4.340 -0.026 0.000 0.288 50 L C 0.298 177.200 176.870 0.053 0.000 1.246 50 L CA 0.761 55.562 54.840 -0.065 0.000 0.844 50 L CB 0.528 42.445 42.059 -0.238 0.000 1.106 50 L HN 0.270 8.472 8.230 -0.047 0.000 0.509 51 E N 0.809 121.091 120.200 0.136 0.000 2.234 51 E HA 0.118 4.510 4.350 0.071 0.000 0.266 51 E C -0.083 176.572 176.600 0.091 0.000 0.877 51 E CA -1.586 54.879 56.400 0.109 0.000 0.758 51 E CB 2.580 32.353 29.700 0.122 0.000 1.170 51 E HN -0.015 8.491 8.360 0.243 0.000 0.415 52 D N 5.423 125.857 120.400 0.055 0.000 2.389 52 D HA -0.223 4.508 4.640 0.038 -0.068 0.221 52 D C 0.157 176.483 176.300 0.043 0.000 0.974 52 D CA 2.199 56.224 54.000 0.041 0.000 0.923 52 D CB -0.163 40.653 40.800 0.027 0.000 0.892 52 D HN 0.405 8.803 8.370 0.046 0.000 0.518 53 G N -4.522 104.309 108.800 0.051 0.000 3.324 53 G HA2 0.062 4.041 3.960 0.031 0.000 0.251 53 G HA3 0.062 4.042 3.960 0.033 0.000 0.251 53 G C -0.527 174.402 174.900 0.048 0.000 1.072 53 G CA -0.706 44.418 45.100 0.040 0.000 0.787 53 G HN -0.136 8.093 8.290 0.064 0.099 0.537 54 R N 0.038 120.588 120.500 0.084 0.000 2.573 54 R HA 0.341 4.709 4.340 0.047 0.000 0.272 54 R C -0.841 175.517 176.300 0.097 0.000 1.009 54 R CA -2.751 53.410 56.100 0.101 0.000 1.059 54 R CB 1.910 32.344 30.300 0.223 0.000 1.112 54 R HN -0.197 7.960 8.270 0.099 0.173 0.517 55 T N -2.685 111.913 114.554 0.073 0.000 2.859 55 T HA 0.343 4.845 4.350 0.059 -0.117 0.281 55 T C 1.568 176.327 174.700 0.098 0.000 1.005 55 T CA -1.897 60.240 62.100 0.062 0.000 1.025 55 T CB 2.097 70.981 68.868 0.026 0.000 0.977 55 T HN -0.044 8.377 8.240 0.039 -0.157 0.458 56 L N 2.417 123.691 121.223 0.084 0.000 2.211 56 L HA -0.456 3.962 4.340 0.130 0.000 0.216 56 L C 0.902 177.819 176.870 0.078 0.000 1.092 56 L CA 3.775 58.667 54.840 0.087 0.000 0.767 56 L CB -0.889 41.191 42.059 0.034 0.000 0.894 56 L HN 0.157 8.421 8.230 0.057 0.000 0.437 57 S N -2.420 113.304 115.700 0.040 0.000 2.428 57 S HA -0.211 4.267 4.470 0.012 0.000 0.230 57 S C 2.442 177.030 174.600 -0.020 0.000 1.014 57 S CA 2.531 60.738 58.200 0.011 0.000 0.957 57 S CB -0.672 62.526 63.200 -0.002 0.000 0.784 57 S HN -0.029 8.253 8.310 0.034 0.048 0.499 58 D N 3.224 123.590 120.400 -0.056 0.000 2.219 58 D HA -0.153 4.385 4.640 -0.169 0.000 0.205 58 D C 0.767 176.866 176.300 -0.335 0.000 0.970 58 D CA 2.861 56.731 54.000 -0.217 0.000 0.851 58 D CB -0.061 40.548 40.800 -0.318 0.000 0.943 58 D HN 0.607 8.850 8.370 -0.011 0.120 0.488 59 Y N -5.035 115.256 120.300 -0.016 0.000 2.507 59 Y HA 0.125 4.668 4.550 -0.010 0.000 0.254 59 Y C -1.306 174.563 175.900 -0.052 0.000 1.171 59 Y CA -0.514 57.569 58.100 -0.028 0.000 1.238 59 Y CB 0.068 38.503 38.460 -0.041 0.000 1.148 59 Y HN -0.940 7.362 8.280 0.092 0.034 0.525 60 N N -2.371 116.366 118.700 0.061 0.000 2.666 60 N HA -0.438 4.311 4.740 0.014 0.000 0.248 60 N C -0.276 175.234 175.510 0.000 0.000 1.118 60 N CA 1.595 54.659 53.050 0.023 0.000 0.722 60 N CB -1.639 36.856 38.487 0.013 0.000 1.050 60 N HN -0.502 7.704 8.380 0.034 0.194 0.550 61 I N -0.562 120.010 120.570 0.003 0.000 2.907 61 I HA -0.376 3.709 4.170 -0.143 0.000 0.285 61 I C -0.678 175.412 176.117 -0.044 0.000 1.189 61 I CA 1.634 62.893 61.300 -0.067 0.000 1.376 61 I CB -1.648 36.313 38.000 -0.065 0.000 1.420 61 I HN -0.796 7.404 8.210 0.064 0.048 0.544 62 Q N 6.102 125.872 119.800 -0.051 0.000 2.633 62 Q HA 0.201 4.533 4.340 -0.013 0.000 0.208 62 Q C -0.621 175.373 176.000 -0.010 0.000 1.010 62 Q CA -1.973 53.818 55.803 -0.021 0.000 0.982 62 Q CB 1.773 30.503 28.738 -0.012 0.000 1.334 62 Q HN -0.544 7.677 8.270 -0.081 0.000 0.508 63 K N 1.121 121.525 120.400 0.007 0.000 2.350 63 K HA -0.212 4.130 4.320 0.037 0.000 0.279 63 K C 0.311 176.932 176.600 0.035 0.000 1.027 63 K CA 0.616 56.920 56.287 0.027 0.000 0.969 63 K CB 0.011 32.527 32.500 0.027 0.000 0.954 63 K HN 0.180 8.434 8.250 0.006 0.000 0.474 64 E N 0.291 120.534 120.200 0.072 0.000 3.801 64 E HA -0.426 3.996 4.350 0.120 0.000 0.319 64 E C -1.110 175.512 176.600 0.036 0.000 0.784 64 E CA 0.681 57.119 56.400 0.065 0.000 1.183 64 E CB -0.862 28.850 29.700 0.020 0.000 1.601 64 E HN 0.765 9.187 8.360 0.104 0.000 0.441 65 S N -0.568 115.150 115.700 0.030 0.000 2.564 65 S HA 0.014 4.494 4.470 0.016 0.000 0.278 65 S C -1.035 173.580 174.600 0.026 0.000 1.333 65 S CA 0.673 58.871 58.200 -0.003 0.000 1.048 65 S CB 1.180 64.322 63.200 -0.097 0.000 0.900 65 S HN -0.657 7.589 8.310 0.029 0.082 0.505 66 T N 2.503 117.075 114.554 0.030 0.000 2.794 66 T HA 0.653 5.227 4.350 0.056 -0.191 0.280 66 T C -0.349 174.335 174.700 -0.026 0.000 0.987 66 T CA -1.600 60.502 62.100 0.004 0.000 0.993 66 T CB 1.575 70.407 68.868 -0.060 0.000 0.939 66 T HN -0.163 8.119 8.240 0.070 0.000 0.449 67 L N 3.004 124.192 121.223 -0.059 0.000 2.387 67 L HA 0.264 4.673 4.340 0.116 0.000 0.266 67 L C -1.153 175.633 176.870 -0.140 0.000 1.059 67 L CA -1.091 53.737 54.840 -0.019 0.000 0.801 67 L CB 2.215 44.260 42.059 -0.023 0.000 1.223 67 L HN 0.626 8.839 8.230 -0.029 0.000 0.456 68 H N -0.664 118.465 119.070 0.098 0.000 2.539 68 H HA 0.505 5.297 4.556 0.061 -0.199 0.332 68 H C -0.750 174.600 175.328 0.036 0.000 1.031 68 H CA -1.206 54.881 56.048 0.065 0.000 1.206 68 H CB 1.859 31.657 29.762 0.060 0.000 1.446 68 H HN 0.268 8.713 8.280 0.275 0.000 0.496 69 L N 5.560 126.848 121.223 0.109 0.000 2.397 69 L HA 0.222 4.594 4.340 0.054 0.000 0.271 69 L C -1.261 175.649 176.870 0.067 0.000 1.148 69 L CA -0.195 54.685 54.840 0.067 0.000 0.825 69 L CB 1.160 43.242 42.059 0.038 0.000 1.117 69 L HN -0.302 7.977 8.230 0.082 0.000 0.456 70 V N 6.819 126.761 119.914 0.045 0.000 2.604 70 V HA 0.228 4.370 4.120 0.036 0.000 0.305 70 V C -1.935 174.172 176.094 0.022 0.000 1.043 70 V CA -1.284 61.036 62.300 0.033 0.000 0.888 70 V CB 3.043 34.882 31.823 0.027 0.000 0.995 70 V HN 0.598 8.810 8.190 0.037 0.000 0.429 71 L N 6.250 127.484 121.223 0.019 0.000 2.264 71 L HA 0.348 4.695 4.340 0.013 0.000 0.287 71 L C -0.641 176.235 176.870 0.011 0.000 1.039 71 L CA -0.597 54.251 54.840 0.013 0.000 0.829 71 L CB 0.667 42.734 42.059 0.013 0.000 1.211 71 L HN 0.397 8.639 8.230 0.020 0.000 0.427 72 R N 7.254 127.760 120.500 0.009 0.000 3.070 72 R HA 0.254 4.598 4.340 0.007 0.000 0.252 72 R C -0.678 175.626 176.300 0.006 0.000 1.370 72 R CA -2.718 53.386 56.100 0.008 0.000 1.482 72 R CB -2.046 28.259 30.300 0.008 0.000 1.220 72 R HN 0.079 8.355 8.270 0.010 0.000 0.622 73 L N 1.783 123.009 121.223 0.006 0.000 2.506 73 L HA -0.114 4.383 4.340 0.005 -0.154 0.281 73 L C 1.656 178.529 176.870 0.004 0.000 1.228 73 L CA 0.348 55.191 54.840 0.005 0.000 0.850 73 L CB 0.126 42.188 42.059 0.005 0.000 1.110 73 L HN 0.006 8.239 8.230 0.006 0.000 0.496 74 R N 3.841 124.344 120.500 0.004 0.000 4.306 74 R HA -0.035 4.307 4.340 0.004 0.000 0.266 74 R C -0.564 175.737 176.300 0.003 0.000 1.624 74 R CA -0.229 55.873 56.100 0.004 0.000 1.487 74 R CB -1.302 29.001 30.300 0.004 0.000 1.441 74 R HN 0.727 8.999 8.270 0.004 0.000 0.750 75 G N -1.113 107.689 108.800 0.003 0.000 2.327 75 G HA2 -0.092 3.870 3.960 0.003 0.000 0.291 75 G HA3 -0.092 3.870 3.960 0.003 0.000 0.291 75 G C -1.784 173.117 174.900 0.003 0.000 1.290 75 G CA -0.879 44.223 45.100 0.003 0.000 0.857 75 G HN -0.444 7.771 8.290 0.003 0.077 0.520 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 8.291 8.290 0.002 0.000 0.925