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 2p1l_1_F DATA FIRST_RESID 105 DATA SEQUENCE GSGTMENLSR RLKVTGDLFD IMSG 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 105 G C 0.000 174.898 174.900 -0.003 0.000 0.946 105 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 106 S N 0.365 116.063 115.700 -0.003 0.000 2.512 106 S HA 0.286 4.756 4.470 -0.001 0.000 0.216 106 S C 2.045 176.644 174.600 -0.003 0.000 1.006 106 S CA 1.440 59.639 58.200 -0.003 0.000 0.915 106 S CB -0.061 63.137 63.200 -0.002 0.000 0.824 106 S HN 0.854 nan 8.310 nan 0.000 0.497 107 G N 0.731 109.529 108.800 -0.003 0.000 2.511 107 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.217 107 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.217 107 G C 1.281 176.179 174.900 -0.003 0.000 1.133 107 G CA 1.217 46.316 45.100 -0.003 0.000 0.792 107 G HN 0.527 nan 8.290 nan 0.000 0.539 108 T N 1.311 115.862 114.554 -0.004 0.000 2.788 108 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 108 T C 2.455 177.152 174.700 -0.005 0.000 1.044 108 T CA 1.064 63.161 62.100 -0.005 0.000 1.139 108 T CB -0.170 68.695 68.868 -0.005 0.000 0.867 108 T HN 0.220 nan 8.240 nan 0.000 0.454 109 M N 0.532 120.129 119.600 -0.005 0.000 2.175 109 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 109 M C 2.294 178.592 176.300 -0.005 0.000 1.063 109 M CA 1.416 56.713 55.300 -0.005 0.000 1.119 109 M CB -0.283 32.314 32.600 -0.004 0.000 1.377 109 M HN 0.122 nan 8.290 nan 0.000 0.415 110 E N 0.251 120.449 120.200 -0.004 0.000 2.107 110 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 110 E C 1.618 178.216 176.600 -0.004 0.000 0.982 110 E CA 1.039 57.437 56.400 -0.003 0.000 0.809 110 E CB -0.244 29.454 29.700 -0.002 0.000 0.756 110 E HN 0.412 nan 8.360 nan 0.000 0.459 111 N N -0.030 118.668 118.700 -0.004 0.000 2.142 111 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 111 N C 1.618 177.124 175.510 -0.007 0.000 1.023 111 N CA 0.669 53.716 53.050 -0.005 0.000 0.852 111 N CB -0.124 38.360 38.487 -0.005 0.000 0.998 111 N HN 0.110 nan 8.380 nan 0.000 0.424 112 L N 0.325 121.543 121.223 -0.008 0.000 2.046 112 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 112 L C 2.094 178.958 176.870 -0.011 0.000 1.077 112 L CA 1.568 56.402 54.840 -0.011 0.000 0.747 112 L CB -1.006 41.047 42.059 -0.011 0.000 0.896 112 L HN 0.115 nan 8.230 nan 0.000 0.432 113 S N -0.462 115.233 115.700 -0.008 0.000 2.353 113 S HA -0.179 4.290 4.470 -0.001 0.000 0.222 113 S C 2.021 176.617 174.600 -0.006 0.000 1.035 113 S CA 1.239 59.434 58.200 -0.007 0.000 1.025 113 S CB -0.334 62.863 63.200 -0.004 0.000 0.902 113 S HN 0.431 nan 8.310 nan 0.000 0.440 114 R N 0.938 121.435 120.500 -0.005 0.000 2.103 114 R HA -0.045 4.295 4.340 -0.001 0.000 0.242 114 R C 2.476 178.772 176.300 -0.005 0.000 1.142 114 R CA 1.301 57.399 56.100 -0.003 0.000 0.960 114 R CB -0.404 29.895 30.300 -0.003 0.000 0.858 114 R HN 0.424 nan 8.270 nan 0.000 0.439 115 R N 0.303 120.798 120.500 -0.009 0.000 2.075 115 R HA -0.033 4.307 4.340 -0.001 0.000 0.232 115 R C 2.497 178.785 176.300 -0.020 0.000 1.126 115 R CA 1.012 57.104 56.100 -0.014 0.000 0.963 115 R CB -0.356 29.934 30.300 -0.016 0.000 0.858 115 R HN 0.174 nan 8.270 nan 0.000 0.435 116 L N 0.846 122.056 121.223 -0.022 0.000 2.056 116 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 116 L C 2.665 179.522 176.870 -0.020 0.000 1.078 116 L CA 1.397 56.219 54.840 -0.030 0.000 0.749 116 L CB -0.440 41.604 42.059 -0.026 0.000 0.901 116 L HN 0.158 nan 8.230 nan 0.000 0.433 117 K N 0.330 120.725 120.400 -0.008 0.000 1.991 117 K HA -0.176 4.144 4.320 -0.001 0.000 0.212 117 K C 2.045 178.651 176.600 0.009 0.000 1.049 117 K CA 1.865 58.154 56.287 0.003 0.000 0.932 117 K CB -0.151 32.352 32.500 0.004 0.000 0.717 117 K HN 0.032 nan 8.250 nan 0.000 0.441 118 V N 1.305 121.223 119.914 0.006 0.000 2.324 118 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 118 V C 2.291 178.395 176.094 0.016 0.000 1.060 118 V CA 2.444 64.751 62.300 0.012 0.000 1.042 118 V CB -0.855 30.972 31.823 0.006 0.000 0.650 118 V HN 0.524 nan 8.190 nan 0.000 0.450 119 T N 0.211 114.763 114.554 -0.002 0.000 2.746 119 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 119 T C 1.930 176.636 174.700 0.010 0.000 1.039 119 T CA 1.490 63.581 62.100 -0.015 0.000 1.142 119 T CB -0.684 68.143 68.868 -0.069 0.000 0.866 119 T HN 0.634 nan 8.240 nan 0.000 0.444 120 G N 1.710 110.514 108.800 0.008 0.000 2.459 120 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 120 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 120 G C 1.312 176.290 174.900 0.131 0.000 1.183 120 G CA 1.017 46.154 45.100 0.062 0.000 0.776 120 G HN 0.366 nan 8.290 nan 0.000 0.552 121 D N -0.098 120.351 120.400 0.081 0.000 2.149 121 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 121 D C 2.343 178.693 176.300 0.084 0.000 0.990 121 D CA 0.571 54.614 54.000 0.072 0.000 0.839 121 D CB -0.226 40.600 40.800 0.043 0.000 0.948 121 D HN 0.274 nan 8.370 nan 0.000 0.460 122 L N -0.481 120.801 121.223 0.098 0.000 2.109 122 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 122 L C 1.937 178.897 176.870 0.151 0.000 1.086 122 L CA 1.224 56.123 54.840 0.098 0.000 0.760 122 L CB -0.607 41.504 42.059 0.087 0.000 0.910 122 L HN -0.120 nan 8.230 nan 0.000 0.437 123 F N 0.839 120.789 119.950 -0.000 0.000 2.095 123 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 123 F C 2.309 178.109 175.800 -0.000 0.000 1.104 123 F CA 2.068 60.068 58.000 -0.000 0.000 1.232 123 F CB -0.542 38.458 39.000 -0.000 0.000 0.987 123 F HN 0.368 nan 8.300 nan 0.000 0.475 124 D N -0.160 120.303 120.400 0.106 0.000 2.117 124 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 124 D C 2.287 178.570 176.300 -0.027 0.000 0.982 124 D CA 1.572 55.575 54.000 0.004 0.000 0.828 124 D CB -0.244 40.585 40.800 0.048 0.000 0.967 124 D HN 0.374 nan 8.370 nan 0.000 0.464 125 I N -0.092 120.481 120.570 0.004 0.000 2.315 125 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 125 I C 2.200 178.301 176.117 -0.026 0.000 1.117 125 I CA 0.743 62.040 61.300 -0.006 0.000 1.404 125 I CB -0.241 37.766 38.000 0.010 0.000 1.071 125 I HN 0.112 nan 8.210 nan 0.000 0.419 126 M N 0.175 119.756 119.600 -0.032 0.000 2.686 126 M HA -0.065 4.415 4.480 -0.001 0.000 0.246 126 M C 1.978 178.216 176.300 -0.102 0.000 1.096 126 M CA 0.945 56.215 55.300 -0.050 0.000 1.076 126 M CB -0.201 32.382 32.600 -0.028 0.000 1.504 126 M HN 0.311 nan 8.290 nan 0.000 0.524 127 S N -1.454 114.164 115.700 -0.137 0.000 2.511 127 S HA 0.190 4.660 4.470 -0.001 0.000 0.214 127 S C 1.033 175.575 174.600 -0.097 0.000 0.997 127 S CA -0.105 57.998 58.200 -0.162 0.000 0.908 127 S CB -0.051 63.002 63.200 -0.245 0.000 0.803 127 S HN 0.359 nan 8.310 nan 0.000 0.504 128 G N 0.000 108.759 108.800 -0.068 0.000 5.446 128 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 128 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925