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 1s5l_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEVNQLGLIA TALFVLVPSV FLIILYVQTE 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.728 121.926 120.200 -0.004 0.000 2.081 2 E HA 0.594 4.945 4.350 0.001 0.000 0.276 2 E C -1.914 174.683 176.600 -0.005 0.000 0.950 2 E CA -0.517 55.880 56.400 -0.004 0.000 0.776 2 E CB 1.640 31.338 29.700 -0.003 0.000 1.094 2 E HN 0.481 nan 8.360 nan 0.000 0.402 3 V N 4.240 124.151 119.914 -0.005 0.000 2.962 3 V HA 0.412 4.533 4.120 0.001 0.000 0.313 3 V C -1.238 174.854 176.094 -0.005 0.000 1.099 3 V CA -0.997 61.299 62.300 -0.006 0.000 0.971 3 V CB 2.209 34.028 31.823 -0.007 0.000 1.028 3 V HN 0.788 nan 8.190 nan 0.000 0.430 4 N N 3.408 122.105 118.700 -0.005 0.000 2.402 4 N HA 0.162 4.903 4.740 0.001 0.000 0.252 4 N C 0.746 176.255 175.510 -0.002 0.000 1.118 4 N CA 0.333 53.381 53.050 -0.003 0.000 0.945 4 N CB 1.319 39.803 38.487 -0.003 0.000 1.147 4 N HN 0.809 nan 8.380 nan 0.000 0.495 5 Q N 3.413 123.213 119.800 -0.000 0.000 2.389 5 Q HA -0.081 4.259 4.340 0.001 0.000 0.213 5 Q C 1.048 177.050 176.000 0.004 0.000 0.989 5 Q CA 1.455 57.259 55.803 0.002 0.000 0.891 5 Q CB -0.136 28.604 28.738 0.002 0.000 0.923 5 Q HN 0.798 nan 8.270 nan 0.000 0.455 6 L N -1.414 119.811 121.223 0.004 0.000 2.376 6 L HA 0.005 4.346 4.340 0.001 0.000 0.219 6 L C 2.110 178.985 176.870 0.009 0.000 1.133 6 L CA 0.570 55.414 54.840 0.007 0.000 0.816 6 L CB -0.707 41.357 42.059 0.007 0.000 0.933 6 L HN 0.407 nan 8.230 nan 0.000 0.449 7 G N 0.608 109.409 108.800 0.003 0.000 2.459 7 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 7 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 7 G C 1.494 176.396 174.900 0.004 0.000 1.183 7 G CA 0.649 45.748 45.100 -0.002 0.000 0.776 7 G HN 0.164 nan 8.290 nan 0.000 0.552 8 L N 1.163 122.389 121.223 0.005 0.000 1.976 8 L HA -0.160 4.180 4.340 0.001 0.000 0.223 8 L C 2.860 179.743 176.870 0.021 0.000 1.081 8 L CA 1.744 56.590 54.840 0.010 0.000 0.784 8 L CB -0.851 41.213 42.059 0.009 0.000 0.896 8 L HN 0.350 nan 8.230 nan 0.000 0.438 9 I N -0.820 119.763 120.570 0.022 0.000 2.194 9 I HA -0.353 3.818 4.170 0.001 0.000 0.246 9 I C 2.537 178.680 176.117 0.043 0.000 1.093 9 I CA 1.316 62.633 61.300 0.029 0.000 1.355 9 I CB -0.794 37.220 38.000 0.023 0.000 1.046 9 I HN 0.403 nan 8.210 nan 0.000 0.413 10 A N 0.420 123.266 122.820 0.043 0.000 1.835 10 A HA -0.217 4.103 4.320 0.001 0.000 0.215 10 A C 2.393 180.036 177.584 0.098 0.000 1.199 10 A CA 2.530 54.607 52.037 0.067 0.000 0.615 10 A CB -1.312 17.715 19.000 0.045 0.000 0.838 10 A HN 0.352 nan 8.150 nan 0.000 0.444 11 T N 0.088 114.674 114.554 0.053 0.000 2.946 11 T HA 0.020 4.370 4.350 0.001 0.000 0.271 11 T C 1.880 176.636 174.700 0.094 0.000 1.104 11 T CA 1.348 63.477 62.100 0.048 0.000 1.114 11 T CB -0.313 68.548 68.868 -0.013 0.000 0.867 11 T HN 0.588 nan 8.240 nan 0.000 0.513 12 A N 0.738 123.605 122.820 0.080 0.000 1.903 12 A HA 0.231 4.551 4.320 0.001 0.000 0.213 12 A C 2.176 179.813 177.584 0.090 0.000 1.185 12 A CA 0.530 52.611 52.037 0.073 0.000 0.628 12 A CB -0.425 18.604 19.000 0.047 0.000 0.830 12 A HN 0.460 nan 8.150 nan 0.000 0.446 13 L N -1.937 119.340 121.223 0.091 0.000 2.141 13 L HA -0.109 4.231 4.340 0.001 0.000 0.209 13 L C 2.415 179.332 176.870 0.078 0.000 1.094 13 L CA 1.149 56.031 54.840 0.069 0.000 0.763 13 L CB -0.523 41.567 42.059 0.052 0.000 0.908 13 L HN 0.461 nan 8.230 nan 0.000 0.437 14 F N 0.279 120.230 119.950 0.000 0.000 2.134 14 F HA -0.214 4.313 4.527 0.001 0.000 0.299 14 F C 2.302 178.105 175.800 0.005 0.000 1.097 14 F CA 1.420 59.419 58.000 -0.002 0.000 1.264 14 F CB -0.014 38.985 39.000 -0.003 0.000 1.001 14 F HN -0.266 nan 8.300 nan 0.000 0.479 15 V N 0.391 120.447 119.914 0.236 0.000 2.427 15 V HA -0.279 3.841 4.120 0.001 0.000 0.248 15 V C 2.182 178.319 176.094 0.072 0.000 1.051 15 V CA 1.704 64.093 62.300 0.148 0.000 1.048 15 V CB -0.454 31.438 31.823 0.114 0.000 0.666 15 V HN 0.311 nan 8.190 nan 0.000 0.456 16 L N -1.329 119.926 121.223 0.053 0.000 2.116 16 L HA -0.007 4.334 4.340 0.001 0.000 0.200 16 L C 2.441 179.323 176.870 0.021 0.000 1.084 16 L CA 0.693 55.554 54.840 0.036 0.000 0.766 16 L CB -0.927 41.154 42.059 0.035 0.000 0.930 16 L HN 0.114 nan 8.230 nan 0.000 0.453 17 V N 1.380 121.289 119.914 -0.008 0.000 2.220 17 V HA -0.248 3.872 4.120 0.001 0.000 0.250 17 V C -0.047 176.046 176.094 -0.002 0.000 1.053 17 V CA 2.855 65.142 62.300 -0.021 0.000 1.019 17 V CB -1.923 29.851 31.823 -0.082 0.000 0.646 17 V HN 0.358 nan 8.190 nan 0.000 0.455 18 P HA -0.159 nan 4.420 nan 0.000 0.217 18 P C 1.790 179.158 177.300 0.113 0.000 1.148 18 P CA 2.150 65.229 63.100 -0.036 0.000 0.834 18 P CB -0.104 31.498 31.700 -0.163 0.000 0.783 19 S N -0.343 115.396 115.700 0.065 0.000 2.345 19 S HA -0.066 4.405 4.470 0.001 0.000 0.219 19 S C 2.172 176.825 174.600 0.087 0.000 1.031 19 S CA 0.915 59.158 58.200 0.072 0.000 0.984 19 S CB -1.163 62.066 63.200 0.050 0.000 0.874 19 S HN -0.037 nan 8.310 nan 0.000 0.451 20 V N 1.859 121.827 119.914 0.089 0.000 2.231 20 V HA -0.214 3.906 4.120 0.001 0.000 0.248 20 V C 1.911 178.072 176.094 0.112 0.000 1.054 20 V CA 2.151 64.501 62.300 0.084 0.000 1.015 20 V CB -0.746 31.125 31.823 0.081 0.000 0.638 20 V HN 0.483 nan 8.190 nan 0.000 0.444 21 F N 0.599 120.542 119.950 -0.012 0.000 2.039 21 F HA -0.317 4.210 4.527 0.000 0.000 0.296 21 F C 2.088 177.890 175.800 0.004 0.000 1.119 21 F CA 2.375 60.369 58.000 -0.011 0.000 1.211 21 F CB -0.665 38.318 39.000 -0.027 0.000 0.956 21 F HN 0.072 nan 8.300 nan 0.000 0.496 22 L N -0.200 121.008 121.223 -0.024 0.000 2.191 22 L HA -0.239 4.101 4.340 0.001 0.000 0.212 22 L C 2.385 179.211 176.870 -0.073 0.000 1.103 22 L CA 0.524 55.291 54.840 -0.122 0.000 0.769 22 L CB -0.832 41.241 42.059 0.023 0.000 0.908 22 L HN 0.259 nan 8.230 nan 0.000 0.438 23 I N 0.157 120.716 120.570 -0.018 0.000 2.394 23 I HA -0.219 3.951 4.170 0.001 0.000 0.251 23 I C 2.466 178.582 176.117 -0.002 0.000 1.136 23 I CA 1.555 62.868 61.300 0.023 0.000 1.425 23 I CB -0.666 37.354 38.000 0.033 0.000 1.079 23 I HN 0.236 nan 8.210 nan 0.000 0.425 24 I N 0.413 120.942 120.570 -0.069 0.000 2.252 24 I HA -0.258 3.913 4.170 0.001 0.000 0.245 24 I C 2.406 178.455 176.117 -0.113 0.000 1.102 24 I CA 1.170 62.418 61.300 -0.087 0.000 1.385 24 I CB -0.276 37.656 38.000 -0.114 0.000 1.064 24 I HN 0.112 nan 8.210 nan 0.000 0.414 25 L N -0.742 120.372 121.223 -0.180 0.000 2.217 25 L HA -0.183 4.157 4.340 0.001 0.000 0.211 25 L C 2.455 179.307 176.870 -0.028 0.000 1.107 25 L CA 0.900 55.651 54.840 -0.149 0.000 0.783 25 L CB -0.581 41.329 42.059 -0.248 0.000 0.919 25 L HN 0.265 nan 8.230 nan 0.000 0.442 26 Y N -0.306 119.929 120.300 -0.108 0.000 2.561 26 Y HA -0.022 4.528 4.550 0.000 0.000 0.291 26 Y C 1.962 177.830 175.900 -0.054 0.000 1.141 26 Y CA 0.494 58.553 58.100 -0.069 0.000 1.303 26 Y CB 0.055 38.484 38.460 -0.053 0.000 1.015 26 Y HN -0.143 nan 8.280 nan 0.000 0.547 27 V N -0.076 119.753 119.914 -0.141 0.000 2.575 27 V HA -0.182 3.938 4.120 0.001 0.000 0.242 27 V C 2.320 178.309 176.094 -0.175 0.000 1.045 27 V CA 1.703 63.886 62.300 -0.196 0.000 1.065 27 V CB -0.333 31.434 31.823 -0.093 0.000 0.717 27 V HN 0.319 nan 8.190 nan 0.000 0.467 28 Q N 0.025 119.752 119.800 -0.122 0.000 2.181 28 Q HA -0.217 4.123 4.340 0.001 0.000 0.205 28 Q C 2.135 178.069 176.000 -0.110 0.000 0.980 28 Q CA 2.147 57.891 55.803 -0.099 0.000 0.862 28 Q CB -0.154 28.538 28.738 -0.078 0.000 0.905 28 Q HN 0.625 nan 8.270 nan 0.000 0.429 29 T N 1.306 115.780 114.554 -0.134 0.000 2.652 29 T HA -0.116 4.234 4.350 0.001 0.000 0.267 29 T C 0.652 175.261 174.700 -0.153 0.000 1.039 29 T CA 1.132 63.158 62.100 -0.123 0.000 1.153 29 T CB -0.117 68.689 68.868 -0.105 0.000 0.863 29 T HN 0.341 nan 8.240 nan 0.000 0.428 30 E N 0.000 120.050 120.200 -0.249 0.000 2.725 30 E HA 0.000 4.350 4.350 0.001 0.000 0.291 30 E CA 0.000 56.276 56.400 -0.207 0.000 0.976 30 E CB 0.000 29.527 29.700 -0.288 0.000 0.812 30 E HN 0.000 nan 8.360 nan 0.000 0.440