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 2wss_1_U DATA FIRST_RESID 30 DATA SEQUENCE LKSWNETLTS RXXXXXXXXX XXXXXXXXXX XXXXXLVDDF EKKFNXXXXX DATA SEQUENCE XXXXXYTAQV DA 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.945 176.870 0.125 0.000 1.165 30 L CA 0.000 54.913 54.840 0.122 0.000 0.813 30 L CB 0.000 42.105 42.059 0.077 0.000 0.961 31 K N -0.143 120.312 120.400 0.091 0.000 2.354 31 K HA 0.260 4.580 4.320 0.000 0.000 0.194 31 K C 1.572 178.217 176.600 0.075 0.000 1.045 31 K CA 0.967 57.291 56.287 0.062 0.000 1.026 31 K CB 0.575 33.097 32.500 0.036 0.000 0.866 31 K HN 0.489 nan 8.250 nan 0.000 0.530 32 S N -0.145 115.622 115.700 0.110 0.000 2.481 32 S HA -0.100 4.371 4.470 0.000 0.000 0.231 32 S C 1.392 176.123 174.600 0.220 0.000 0.996 32 S CA -0.037 58.237 58.200 0.124 0.000 0.942 32 S CB -0.512 62.751 63.200 0.105 0.000 0.768 32 S HN 0.493 nan 8.310 nan 0.000 0.520 33 W N 1.961 123.265 121.300 0.005 0.000 3.388 33 W HA 0.310 4.970 4.660 0.000 0.000 0.324 33 W C 0.928 177.450 176.519 0.005 0.000 1.250 33 W CA -0.400 56.949 57.345 0.006 0.000 1.809 33 W CB 0.082 29.547 29.460 0.008 0.000 1.083 33 W HN 0.342 nan 8.180 nan 0.000 0.685 34 N N 0.669 119.324 118.700 -0.076 0.000 2.181 34 N HA -0.034 4.706 4.740 0.000 0.000 0.207 34 N C 0.553 175.985 175.510 -0.129 0.000 1.182 34 N CA 0.546 53.480 53.050 -0.192 0.000 0.893 34 N CB 0.367 38.792 38.487 -0.103 0.000 1.032 34 N HN 0.319 nan 8.380 nan 0.000 0.513 35 E N -1.289 118.880 120.200 -0.052 0.000 2.539 35 E HA 0.163 4.513 4.350 0.000 0.000 0.215 35 E C 0.743 177.340 176.600 -0.006 0.000 0.965 35 E CA 0.211 56.595 56.400 -0.026 0.000 1.019 35 E CB 0.621 30.323 29.700 0.003 0.000 1.059 35 E HN 0.120 nan 8.360 nan 0.000 0.496 36 T N 1.163 115.730 114.554 0.020 0.000 2.978 36 T HA 0.051 4.401 4.350 0.000 0.000 0.262 36 T C 1.838 176.540 174.700 0.002 0.000 1.063 36 T CA 0.525 62.660 62.100 0.059 0.000 1.140 36 T CB 0.097 69.077 68.868 0.187 0.000 0.886 36 T HN 0.065 nan 8.240 nan 0.000 0.470 37 L N 1.140 122.299 121.223 -0.107 0.000 2.395 37 L HA 0.039 4.379 4.340 0.000 0.000 0.218 37 L C 2.157 178.962 176.870 -0.109 0.000 1.130 37 L CA 0.789 55.534 54.840 -0.158 0.000 0.826 37 L CB -0.604 41.230 42.059 -0.374 0.000 0.941 37 L HN 0.224 nan 8.230 nan 0.000 0.451 38 T N -1.884 112.616 114.554 -0.089 0.000 3.148 38 T HA 0.021 4.372 4.350 0.000 0.000 0.253 38 T C 1.622 176.299 174.700 -0.039 0.000 1.134 38 T CA 0.537 62.597 62.100 -0.067 0.000 1.051 38 T CB 0.129 68.960 68.868 -0.061 0.000 0.959 38 T HN 0.205 nan 8.240 nan 0.000 0.525 39 S N 0.067 115.751 115.700 -0.027 0.000 2.520 39 S HA 0.283 4.753 4.470 0.000 0.000 0.219 39 S C 1.047 175.643 174.600 -0.006 0.000 1.028 39 S CA -0.530 57.663 58.200 -0.012 0.000 0.921 39 S CB 0.634 63.833 63.200 -0.001 0.000 0.844 39 S HN 0.190 nan 8.310 nan 0.000 0.495 66 V N 0.168 120.139 119.914 0.096 0.000 3.510 66 V HA 0.028 4.148 4.120 0.000 0.000 0.270 66 V C 1.256 177.426 176.094 0.127 0.000 1.201 66 V CA 1.623 63.978 62.300 0.092 0.000 1.166 66 V CB -0.358 31.471 31.823 0.011 0.000 0.825 66 V HN 0.336 nan 8.190 nan 0.000 0.484 67 D N -0.662 119.806 120.400 0.113 0.000 2.363 67 D HA 0.033 4.673 4.640 0.000 0.000 0.214 67 D C 1.364 177.721 176.300 0.095 0.000 1.093 67 D CA 0.267 54.321 54.000 0.089 0.000 0.837 67 D CB 0.220 41.051 40.800 0.053 0.000 0.948 67 D HN 0.252 nan 8.370 nan 0.000 0.507 68 D N -1.442 119.041 120.400 0.139 0.000 2.369 68 D HA 0.043 4.684 4.640 0.000 0.000 0.211 68 D C 0.803 177.096 176.300 -0.011 0.000 1.077 68 D CA 0.157 54.193 54.000 0.060 0.000 0.842 68 D CB 0.211 41.039 40.800 0.047 0.000 0.947 68 D HN 0.131 nan 8.370 nan 0.000 0.509 69 F N 0.197 120.183 119.950 0.059 0.000 2.712 69 F HA 0.320 4.847 4.527 0.000 0.000 0.297 69 F C 2.174 178.060 175.800 0.143 0.000 1.114 69 F CA 0.082 58.144 58.000 0.104 0.000 1.305 69 F CB 0.692 39.748 39.000 0.093 0.000 1.086 69 F HN -0.130 nan 8.300 nan 0.000 0.599 70 E N -0.037 120.301 120.200 0.230 0.000 2.340 70 E HA -0.020 4.330 4.350 0.000 0.000 0.194 70 E C 1.624 178.302 176.600 0.130 0.000 0.996 70 E CA 0.432 56.913 56.400 0.136 0.000 0.869 70 E CB 0.236 29.968 29.700 0.055 0.000 0.835 70 E HN 0.278 nan 8.360 nan 0.000 0.493 71 K N 0.087 120.549 120.400 0.103 0.000 2.356 71 K HA 0.088 4.408 4.320 0.000 0.000 0.195 71 K C 1.309 177.945 176.600 0.059 0.000 1.037 71 K CA 0.353 56.681 56.287 0.069 0.000 1.014 71 K CB 0.405 32.928 32.500 0.039 0.000 0.815 71 K HN -0.106 nan 8.250 nan 0.000 0.507 72 K N -0.359 120.074 120.400 0.056 0.000 2.358 72 K HA 0.091 4.411 4.320 0.000 0.000 0.197 72 K C 1.029 177.658 176.600 0.048 0.000 1.025 72 K CA 0.003 56.291 56.287 0.002 0.000 1.104 72 K CB 0.277 32.711 32.500 -0.110 0.000 0.855 72 K HN -0.003 nan 8.250 nan 0.000 0.531 73 F N 1.553 121.505 119.950 0.004 0.000 2.317 73 F HA 0.044 4.571 4.527 0.000 0.000 0.293 73 F C 0.542 176.351 175.800 0.016 0.000 1.085 73 F CA 0.426 58.443 58.000 0.028 0.000 1.390 73 F CB 0.407 39.443 39.000 0.060 0.000 1.077 73 F HN -0.066 nan 8.300 nan 0.000 0.517 86 T N -0.186 114.428 114.554 0.099 0.000 3.954 86 T HA 0.419 4.769 4.350 0.000 0.000 0.226 86 T C 0.771 175.493 174.700 0.037 0.000 1.049 86 T CA 0.263 62.406 62.100 0.072 0.000 1.481 86 T CB 0.418 69.326 68.868 0.067 0.000 0.853 86 T HN 0.310 nan 8.240 nan 0.000 0.632 87 A N 1.704 124.540 122.820 0.027 0.000 2.370 87 A HA 0.158 4.478 4.320 0.000 0.000 0.238 87 A C 1.790 179.388 177.584 0.023 0.000 1.289 87 A CA -0.159 51.887 52.037 0.015 0.000 0.885 87 A CB -0.027 18.974 19.000 0.002 0.000 0.961 87 A HN 0.548 nan 8.150 nan 0.000 0.499 88 Q N -0.769 119.051 119.800 0.034 0.000 2.217 88 Q HA 0.171 4.512 4.340 0.000 0.000 0.217 88 Q C -0.163 175.854 176.000 0.027 0.000 0.844 88 Q CA 0.448 56.271 55.803 0.034 0.000 0.957 88 Q CB 0.069 28.834 28.738 0.045 0.000 1.127 88 Q HN 0.243 nan 8.270 nan 0.000 0.503 89 V N 1.079 121.008 119.914 0.025 0.000 3.342 89 V HA 0.094 4.214 4.120 0.000 0.000 0.322 89 V C 0.220 176.323 176.094 0.015 0.000 1.370 89 V CA 0.434 62.745 62.300 0.019 0.000 1.170 89 V CB 0.198 32.032 31.823 0.019 0.000 1.101 89 V HN 0.211 nan 8.190 nan 0.000 0.442 90 D N 0.311 120.720 120.400 0.015 0.000 3.054 90 D HA 0.391 5.031 4.640 0.000 0.000 0.209 90 D C 1.311 177.618 176.300 0.011 0.000 1.527 90 D CA 0.761 54.768 54.000 0.011 0.000 1.427 90 D CB 0.305 41.110 40.800 0.009 0.000 1.059 90 D HN 0.292 nan 8.370 nan 0.000 0.243 91 A N 0.000 122.827 122.820 0.012 0.000 0.000 91 A HA 0.000 4.320 4.320 0.000 0.000 0.000 91 A CA 0.000 52.044 52.037 0.012 0.000 0.000 91 A CB 0.000 19.008 19.000 0.013 0.000 0.000 91 A HN 0.000 nan 8.150 nan 0.000 0.000