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 1by6_19_A DATA FIRST_RESID 44 DATA SEQUENCE AVDEKLRDLY SKSTAAMSTY TGIFTDQVLS VLKGEE 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 44 A HA 0.000 4.321 4.320 0.002 0.000 0.244 44 A C 0.000 177.585 177.584 0.002 0.000 1.274 44 A CA 0.000 52.038 52.037 0.002 0.000 0.836 44 A CB 0.000 19.001 19.000 0.002 0.000 0.831 45 V N 2.295 122.211 119.914 0.002 0.000 2.538 45 V HA 0.107 4.229 4.120 0.003 0.000 0.265 45 V C -0.438 175.658 176.094 0.003 0.000 0.977 45 V CA 0.596 62.898 62.300 0.003 0.000 0.852 45 V CB 2.397 34.221 31.823 0.002 0.000 1.058 45 V HN 0.114 8.305 8.190 0.002 0.000 0.462 46 D N 5.466 125.869 120.400 0.004 0.000 2.264 46 D HA -0.209 4.433 4.640 0.003 0.000 0.208 46 D C 0.277 176.581 176.300 0.005 0.000 0.966 46 D CA 0.843 54.846 54.000 0.005 0.000 0.864 46 D CB 0.644 41.447 40.800 0.006 0.000 0.933 46 D HN 0.152 8.525 8.370 0.005 0.000 0.499 47 E N -1.771 118.432 120.200 0.006 0.000 2.499 47 E HA -0.263 4.091 4.350 0.008 0.000 0.247 47 E C -0.789 175.816 176.600 0.009 0.000 1.257 47 E CA 0.587 56.990 56.400 0.006 0.000 0.717 47 E CB -1.327 28.375 29.700 0.003 0.000 1.264 47 E HN 0.084 8.414 8.360 0.006 0.033 0.407 48 K N -4.069 116.338 120.400 0.012 0.000 2.652 48 K HA -0.182 4.145 4.320 0.013 0.000 0.239 48 K C -0.602 176.013 176.600 0.026 0.000 1.235 48 K CA -0.286 56.011 56.287 0.017 0.000 1.191 48 K CB -2.246 30.265 32.500 0.018 0.000 1.348 48 K HN -0.104 8.110 8.250 0.011 0.042 0.239 49 L N 2.554 123.791 121.223 0.024 0.000 2.894 49 L HA -0.299 4.060 4.340 0.031 0.000 0.286 49 L C -0.183 176.722 176.870 0.059 0.000 1.077 49 L CA 1.156 56.017 54.840 0.035 0.000 1.070 49 L CB -0.246 41.831 42.059 0.030 0.000 1.470 49 L HN 0.328 8.501 8.230 0.016 0.066 0.452 50 R N 4.953 125.487 120.500 0.057 0.000 3.146 50 R HA -0.375 3.997 4.340 0.053 0.000 0.250 50 R C 0.066 176.423 176.300 0.095 0.000 0.912 50 R CA 0.261 56.405 56.100 0.073 0.000 0.633 50 R CB -1.332 29.026 30.300 0.097 0.000 1.180 50 R HN 0.106 8.401 8.270 0.042 0.000 0.464 51 D N 0.113 120.553 120.400 0.067 0.000 2.271 51 D HA -0.322 4.360 4.640 0.070 0.000 0.207 51 D C 1.359 177.714 176.300 0.091 0.000 0.983 51 D CA 2.429 56.471 54.000 0.069 0.000 0.878 51 D CB -0.118 40.708 40.800 0.043 0.000 0.920 51 D HN -0.155 8.245 8.370 0.050 0.000 0.479 52 L N -0.388 120.882 121.223 0.078 0.000 2.021 52 L HA -0.394 3.973 4.340 0.045 0.000 0.215 52 L C 1.236 178.168 176.870 0.103 0.000 1.074 52 L CA 3.097 57.974 54.840 0.061 0.000 0.760 52 L CB -0.192 41.883 42.059 0.027 0.000 0.889 52 L HN -0.334 7.880 8.230 0.065 0.055 0.433 53 Y N -2.907 117.400 120.300 0.011 0.000 2.173 53 Y HA -0.469 4.090 4.550 0.015 0.000 0.282 53 Y C 2.469 178.375 175.900 0.009 0.000 1.192 53 Y CA 2.538 60.645 58.100 0.012 0.000 1.176 53 Y CB -0.310 38.156 38.460 0.010 0.000 0.969 53 Y HN -0.440 7.970 8.280 0.219 0.002 0.519 54 S N -2.409 113.431 115.700 0.234 0.000 2.388 54 S HA -0.147 4.408 4.470 0.141 0.000 0.223 54 S C 0.851 175.505 174.600 0.091 0.000 1.034 54 S CA 1.965 60.245 58.200 0.133 0.000 0.963 54 S CB 0.136 63.380 63.200 0.074 0.000 0.827 54 S HN -0.158 8.148 8.310 0.201 0.124 0.481 55 K N -0.430 120.013 120.400 0.071 0.000 3.045 55 K HA -0.081 4.260 4.320 0.036 0.000 0.355 55 K C 0.827 177.449 176.600 0.036 0.000 1.033 55 K CA 0.935 57.248 56.287 0.043 0.000 1.253 55 K CB 0.696 33.216 32.500 0.033 0.000 1.198 55 K HN -0.792 7.435 8.250 0.078 0.069 0.487 56 S N -1.643 114.069 115.700 0.019 0.000 2.348 56 S HA -0.126 4.349 4.470 0.008 0.000 0.219 56 S C -0.003 174.597 174.600 -0.001 0.000 1.033 56 S CA 1.970 60.175 58.200 0.008 0.000 0.974 56 S CB 0.462 63.664 63.200 0.002 0.000 0.868 56 S HN -0.006 8.315 8.310 0.017 0.000 0.459 57 T N -0.346 114.204 114.554 -0.005 0.000 4.385 57 T HA -0.231 4.102 4.350 -0.029 0.000 0.330 57 T C -1.436 173.257 174.700 -0.013 0.000 0.771 57 T CA 0.230 62.313 62.100 -0.028 0.000 1.973 57 T CB -1.261 67.564 68.868 -0.072 0.000 1.908 57 T HN -0.283 7.958 8.240 0.002 0.000 0.933 58 A N -2.278 120.543 122.820 0.001 0.000 1.759 58 A HA -0.248 4.081 4.320 0.015 0.000 0.234 58 A C -1.364 176.245 177.584 0.042 0.000 1.288 58 A CA 0.846 52.895 52.037 0.020 0.000 0.717 58 A CB -0.157 18.858 19.000 0.026 0.000 1.193 58 A HN 0.062 8.211 8.150 -0.000 0.000 0.250 59 A N 0.861 123.683 122.820 0.003 0.000 2.324 59 A HA 0.015 4.355 4.320 0.033 0.000 0.220 59 A C 0.019 177.500 177.584 -0.172 0.000 1.209 59 A CA 0.401 52.408 52.037 -0.050 0.000 0.918 59 A CB 0.421 19.375 19.000 -0.076 0.000 0.959 59 A HN 0.264 8.407 8.150 -0.013 0.000 0.507 60 M N -0.472 119.077 119.600 -0.085 0.000 3.135 60 M HA 0.319 4.683 4.480 -0.192 0.000 0.218 60 M C 0.614 176.908 176.300 -0.010 0.000 1.569 60 M CA 1.042 56.282 55.300 -0.099 0.000 1.390 60 M CB -0.112 32.447 32.600 -0.068 0.000 1.050 60 M HN -0.483 7.786 8.290 -0.036 0.000 0.580 61 S N -1.088 114.619 115.700 0.011 0.000 2.404 61 S HA -0.189 4.298 4.470 0.027 0.000 0.230 61 S C 0.072 174.718 174.600 0.076 0.000 1.046 61 S CA 1.598 59.819 58.200 0.034 0.000 1.135 61 S CB -0.431 62.784 63.200 0.024 0.000 1.056 61 S HN -0.068 8.240 8.310 -0.002 0.000 0.426 62 T N 4.615 119.224 114.554 0.091 0.000 2.769 62 T HA -0.104 4.296 4.350 0.083 0.000 0.293 62 T C -2.030 172.825 174.700 0.259 0.000 0.931 62 T CA 1.077 63.247 62.100 0.117 0.000 1.139 62 T CB -0.441 68.474 68.868 0.078 0.000 0.881 62 T HN -0.384 7.899 8.240 0.071 0.000 0.532 63 Y N 4.836 125.134 120.300 -0.003 0.000 2.232 63 Y HA -0.048 4.501 4.550 -0.002 0.000 0.316 63 Y C -2.069 173.835 175.900 0.007 0.000 1.345 63 Y CA 0.942 59.042 58.100 -0.000 0.000 1.315 63 Y CB 2.516 40.975 38.460 -0.002 0.000 1.295 63 Y HN -0.073 8.289 8.280 0.137 0.000 0.412 64 T N 3.398 117.881 114.554 -0.120 0.000 3.908 64 T HA -0.001 4.375 4.350 0.042 0.000 0.282 64 T C 0.424 175.079 174.700 -0.075 0.000 0.854 64 T CA 0.279 62.361 62.100 -0.029 0.000 1.194 64 T CB 0.241 69.109 68.868 -0.001 0.000 0.975 64 T HN 0.174 8.205 8.240 -0.349 0.000 0.426 65 G N 3.834 112.574 108.800 -0.101 0.000 3.101 65 G HA2 0.145 4.095 3.960 -0.017 0.000 0.272 65 G HA3 0.145 4.071 3.960 -0.056 0.000 0.272 65 G C -0.155 174.683 174.900 -0.104 0.000 0.801 65 G CA -0.133 44.928 45.100 -0.065 0.000 1.978 65 G HN -0.118 8.106 8.290 -0.109 0.000 0.591 66 I N 1.589 122.098 120.570 -0.101 0.000 3.569 66 I HA 0.243 4.445 4.170 -0.150 -0.122 0.334 66 I C -1.035 175.082 176.117 0.000 0.000 1.570 66 I CA -2.104 59.116 61.300 -0.133 0.000 1.082 66 I CB -0.807 37.004 38.000 -0.315 0.000 1.323 66 I HN -0.394 7.740 8.210 -0.053 0.045 0.489 67 F N 0.861 120.772 119.950 -0.064 0.000 2.333 67 F HA -0.243 4.272 4.527 -0.020 0.000 0.300 67 F C 0.380 176.165 175.800 -0.026 0.000 1.083 67 F CA 2.343 60.324 58.000 -0.032 0.000 1.395 67 F CB 0.608 39.591 39.000 -0.028 0.000 1.056 67 F HN -0.221 8.143 8.300 0.211 0.063 0.529 68 T N -3.032 111.518 114.554 -0.006 0.000 2.837 68 T HA -0.079 4.190 4.350 -0.136 0.000 0.248 68 T C -0.709 173.926 174.700 -0.109 0.000 1.033 68 T CA 1.814 63.873 62.100 -0.069 0.000 1.150 68 T CB 0.329 69.217 68.868 0.034 0.000 0.865 68 T HN -0.255 7.991 8.240 0.083 0.043 0.425 69 D N 1.392 121.750 120.400 -0.070 0.000 2.515 69 D HA -0.360 4.259 4.640 -0.035 0.000 0.232 69 D C 0.780 177.042 176.300 -0.064 0.000 1.157 69 D CA 2.328 56.298 54.000 -0.050 0.000 0.871 69 D CB 0.452 41.232 40.800 -0.033 0.000 1.200 69 D HN -0.361 7.975 8.370 -0.056 0.000 0.466 70 Q N 0.283 120.059 119.800 -0.040 0.000 1.942 70 Q HA -0.517 3.807 4.340 -0.027 0.000 0.173 70 Q C 1.526 177.472 176.000 -0.089 0.000 2.935 70 Q CA 2.852 58.629 55.803 -0.045 0.000 0.188 70 Q CB -1.480 27.243 28.738 -0.025 0.000 0.219 70 Q HN 0.367 8.623 8.270 -0.023 0.000 0.363 71 V N 0.739 120.561 119.914 -0.155 0.000 2.363 71 V HA -0.509 3.496 4.120 -0.191 0.000 0.254 71 V C 1.607 177.594 176.094 -0.179 0.000 1.074 71 V CA 4.266 66.427 62.300 -0.233 0.000 1.069 71 V CB -0.040 31.491 31.823 -0.486 0.000 0.659 71 V HN 0.364 8.409 8.190 -0.159 0.050 0.455 72 L N -3.318 117.819 121.223 -0.143 0.000 2.627 72 L HA -0.056 4.234 4.340 -0.083 0.000 0.233 72 L C -0.247 176.592 176.870 -0.051 0.000 1.144 72 L CA 0.178 54.967 54.840 -0.084 0.000 0.892 72 L CB -0.215 41.807 42.059 -0.061 0.000 1.039 72 L HN -0.149 7.976 8.230 -0.145 0.018 0.442 73 S N -2.712 112.957 115.700 -0.051 0.000 2.588 73 S HA 0.184 4.641 4.470 -0.022 0.000 0.245 73 S C 0.177 174.760 174.600 -0.028 0.000 1.021 73 S CA -0.127 58.056 58.200 -0.030 0.000 1.006 73 S CB 0.284 63.471 63.200 -0.022 0.000 0.830 73 S HN 0.429 8.464 8.310 -0.068 0.234 0.468 74 V N -0.525 119.368 119.914 -0.035 0.000 3.219 74 V HA 0.015 4.122 4.120 -0.023 0.000 0.240 74 V C 0.309 176.391 176.094 -0.021 0.000 1.222 74 V CA 1.062 63.345 62.300 -0.029 0.000 1.181 74 V CB 1.522 33.322 31.823 -0.039 0.000 0.941 74 V HN -0.721 7.367 8.190 -0.044 0.075 0.471 75 L N -0.480 120.730 121.223 -0.022 0.000 2.064 75 L HA -0.382 3.951 4.340 -0.011 0.000 0.216 75 L C 1.754 178.618 176.870 -0.009 0.000 1.077 75 L CA 3.155 57.987 54.840 -0.013 0.000 0.766 75 L CB -0.577 41.475 42.059 -0.011 0.000 0.890 75 L HN -0.070 8.142 8.230 -0.030 0.000 0.435 76 K N -3.044 117.351 120.400 -0.009 0.000 2.026 76 K HA -0.204 4.114 4.320 -0.004 0.000 0.208 76 K C 0.497 177.094 176.600 -0.005 0.000 1.048 76 K CA 0.763 57.046 56.287 -0.006 0.000 0.929 76 K CB 0.191 32.688 32.500 -0.005 0.000 0.713 76 K HN 0.013 8.250 8.250 -0.011 0.005 0.439 77 G N -2.413 106.383 108.800 -0.007 0.000 2.799 77 G HA2 -0.190 3.797 3.960 -0.007 0.000 0.200 77 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.200 77 G C -0.385 174.512 174.900 -0.006 0.000 1.206 77 G CA -0.175 44.921 45.100 -0.006 0.000 0.827 77 G HN -0.548 7.659 8.290 -0.009 0.077 0.511 78 E N -0.143 120.054 120.200 -0.005 0.000 3.625 78 E HA 0.245 4.593 4.350 -0.004 0.000 0.166 78 E C -1.281 175.318 176.600 -0.002 0.000 0.978 78 E CA 0.082 56.480 56.400 -0.004 0.000 1.429 78 E CB -0.206 29.492 29.700 -0.003 0.000 1.100 78 E HN 0.180 8.537 8.360 -0.004 0.000 0.428 79 E N 0.000 120.198 120.200 -0.003 0.000 2.725 79 E HA 0.000 4.350 4.350 0.000 0.000 0.291 79 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 79 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 79 E HN 0.000 8.357 8.360 -0.005 0.000 0.440