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 2d2c_1_T DATA FIRST_RESID 4 DATA SEQUENCE LVLGLVFATL GGLFYAAYQQ YKRPNEL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.874 176.870 0.006 0.000 1.165 4 L CA 0.000 54.842 54.840 0.004 0.000 0.813 4 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 5 V N 4.464 124.379 119.914 0.003 0.000 2.836 5 V HA 0.076 4.196 4.120 0.000 0.000 0.368 5 V C 1.332 177.432 176.094 0.011 0.000 1.452 5 V CA 0.024 62.326 62.300 0.004 0.000 1.586 5 V CB 0.080 31.897 31.823 -0.010 0.000 1.436 5 V HN 0.283 nan 8.190 nan 0.000 0.541 6 L N 0.725 121.961 121.223 0.022 0.000 2.179 6 L HA 0.177 4.517 4.340 0.000 0.000 0.208 6 L C 2.213 179.121 176.870 0.063 0.000 1.096 6 L CA 1.892 56.754 54.840 0.036 0.000 0.779 6 L CB -1.727 40.351 42.059 0.031 0.000 0.922 6 L HN 0.496 nan 8.230 nan 0.000 0.443 7 G N -0.660 108.174 108.800 0.056 0.000 2.673 7 G HA2 0.009 3.969 3.960 0.000 0.000 0.208 7 G HA3 0.009 3.969 3.960 0.000 0.000 0.208 7 G C 1.435 176.386 174.900 0.084 0.000 1.128 7 G CA -0.180 44.965 45.100 0.075 0.000 0.805 7 G HN 0.253 nan 8.290 nan 0.000 0.526 8 L N 2.718 123.972 121.223 0.052 0.000 2.660 8 L HA 0.133 4.473 4.340 0.000 0.000 0.238 8 L C 2.440 179.326 176.870 0.027 0.000 1.161 8 L CA -0.200 54.665 54.840 0.041 0.000 0.937 8 L CB -0.109 41.962 42.059 0.018 0.000 1.122 8 L HN 0.142 nan 8.230 nan 0.000 0.435 9 V N -2.407 117.533 119.914 0.042 0.000 2.214 9 V HA -0.276 3.844 4.120 0.000 0.000 0.244 9 V C 1.883 177.906 176.094 -0.119 0.000 1.045 9 V CA 1.786 64.051 62.300 -0.059 0.000 0.993 9 V CB -1.211 30.610 31.823 -0.004 0.000 0.633 9 V HN 0.281 nan 8.190 nan 0.000 0.449 10 F N 1.327 121.279 119.950 0.002 0.000 2.473 10 F HA 0.517 5.044 4.527 0.000 0.000 0.294 10 F C 2.654 178.456 175.800 0.004 0.000 1.103 10 F CA 0.561 58.563 58.000 0.004 0.000 1.442 10 F CB -1.023 37.977 39.000 0.000 0.000 1.097 10 F HN 0.180 nan 8.300 nan 0.000 0.547 11 A N 0.551 123.488 122.820 0.196 0.000 2.159 11 A HA -0.291 4.029 4.320 0.000 0.000 0.222 11 A C 2.249 179.883 177.584 0.083 0.000 1.163 11 A CA 2.340 54.443 52.037 0.110 0.000 0.664 11 A CB -1.486 17.560 19.000 0.076 0.000 0.803 11 A HN 0.481 nan 8.150 nan 0.000 0.470 12 T N -2.098 112.499 114.554 0.072 0.000 2.701 12 T HA -0.085 4.265 4.350 0.000 0.000 0.263 12 T C 1.839 176.574 174.700 0.058 0.000 1.040 12 T CA 1.161 63.283 62.100 0.036 0.000 1.147 12 T CB -0.449 68.416 68.868 -0.004 0.000 0.865 12 T HN 0.251 nan 8.240 nan 0.000 0.426 13 L N 1.732 123.012 121.223 0.094 0.000 2.109 13 L HA 0.171 4.511 4.340 0.000 0.000 0.207 13 L C 2.579 179.524 176.870 0.125 0.000 1.086 13 L CA 2.255 57.171 54.840 0.127 0.000 0.760 13 L CB -1.658 40.507 42.059 0.176 0.000 0.910 13 L HN 0.507 nan 8.230 nan 0.000 0.437 14 G N -0.603 108.251 108.800 0.090 0.000 2.394 14 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 14 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 14 G C 1.275 176.239 174.900 0.106 0.000 1.165 14 G CA 0.468 45.589 45.100 0.035 0.000 0.784 14 G HN 0.530 nan 8.290 nan 0.000 0.535 15 G N -0.031 108.834 108.800 0.109 0.000 3.295 15 G HA2 0.262 4.222 3.960 0.000 0.000 0.231 15 G HA3 0.262 4.222 3.960 0.000 0.000 0.231 15 G C 0.933 175.894 174.900 0.103 0.000 1.277 15 G CA 0.074 45.253 45.100 0.131 0.000 1.013 15 G HN 0.372 nan 8.290 nan 0.000 0.509 16 L N -1.909 119.382 121.223 0.112 0.000 2.993 16 L HA 0.433 4.773 4.340 0.000 0.000 0.264 16 L C 1.147 178.040 176.870 0.039 0.000 1.154 16 L CA 0.044 54.921 54.840 0.062 0.000 0.972 16 L CB -0.426 41.678 42.059 0.076 0.000 1.373 16 L HN 0.106 nan 8.230 nan 0.000 0.564 17 F N 0.556 120.380 119.950 -0.209 0.000 2.605 17 F HA -0.177 4.350 4.527 0.000 0.000 0.296 17 F C 2.221 177.315 175.800 -1.176 0.000 1.146 17 F CA 0.616 58.409 58.000 -0.345 0.000 1.478 17 F CB -0.904 38.157 39.000 0.101 0.000 1.107 17 F HN 0.229 nan 8.300 nan 0.000 0.600 18 Y N 0.625 120.088 120.300 -1.395 0.000 2.073 18 Y HA -0.458 4.092 4.550 0.000 0.000 0.270 18 Y C 2.445 177.882 175.900 -0.770 0.000 1.226 18 Y CA 2.132 59.441 58.100 -1.318 0.000 1.117 18 Y CB -0.788 37.404 38.460 -0.448 0.000 0.939 18 Y HN 0.062 nan 8.280 nan 0.000 0.504 19 A N 0.296 122.920 122.820 -0.327 0.000 1.881 19 A HA -0.336 3.984 4.320 0.000 0.000 0.219 19 A C 2.504 179.848 177.584 -0.401 0.000 1.215 19 A CA 3.158 55.039 52.037 -0.261 0.000 0.648 19 A CB -1.864 17.020 19.000 -0.192 0.000 0.832 19 A HN 0.806 nan 8.150 nan 0.000 0.455 20 A N -1.000 121.579 122.820 -0.402 0.000 1.881 20 A HA -0.241 4.079 4.320 0.000 0.000 0.219 20 A C 2.038 178.938 177.584 -1.141 0.000 1.215 20 A CA 2.181 54.050 52.037 -0.280 0.000 0.648 20 A CB -1.273 17.824 19.000 0.161 0.000 0.832 20 A HN 0.717 nan 8.150 nan 0.000 0.455 21 Y N 0.271 119.739 120.300 -1.387 0.000 2.219 21 Y HA -0.261 4.289 4.550 0.000 0.000 0.283 21 Y C 2.617 177.795 175.900 -1.204 0.000 1.191 21 Y CA 1.243 58.330 58.100 -1.687 0.000 1.199 21 Y CB -1.219 36.825 38.460 -0.693 0.000 0.972 21 Y HN 0.412 nan 8.280 nan 0.000 0.527 22 Q N 0.251 119.632 119.800 -0.697 0.000 2.083 22 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 22 Q C 1.818 177.668 176.000 -0.249 0.000 0.969 22 Q CA 1.037 56.604 55.803 -0.394 0.000 0.838 22 Q CB -0.630 27.946 28.738 -0.270 0.000 0.900 22 Q HN 0.622 nan 8.270 nan 0.000 0.436 23 Q N -0.296 119.347 119.800 -0.263 0.000 2.491 23 Q HA -0.025 4.315 4.340 0.000 0.000 0.214 23 Q C 0.939 177.080 176.000 0.236 0.000 0.970 23 Q CA 0.309 56.100 55.803 -0.019 0.000 0.960 23 Q CB -0.006 28.744 28.738 0.020 0.000 0.996 23 Q HN 0.558 nan 8.270 nan 0.000 0.524 24 Y N 0.030 120.324 120.300 -0.011 0.000 2.503 24 Y HA 0.099 4.649 4.550 0.000 0.000 0.277 24 Y C 0.450 176.340 175.900 -0.016 0.000 1.102 24 Y CA -0.415 57.679 58.100 -0.010 0.000 1.261 24 Y CB 0.615 39.068 38.460 -0.011 0.000 1.096 24 Y HN -0.086 nan 8.280 nan 0.000 0.546 25 K N 2.335 122.805 120.400 0.118 0.000 2.273 25 K HA 0.217 4.537 4.320 0.000 0.000 0.287 25 K C -0.641 175.983 176.600 0.039 0.000 1.089 25 K CA -0.318 56.002 56.287 0.056 0.000 0.909 25 K CB 0.437 32.947 32.500 0.016 0.000 1.123 25 K HN 0.140 nan 8.250 nan 0.000 0.473 26 R N 1.491 122.014 120.500 0.039 0.000 2.714 26 R HA 0.197 4.537 4.340 0.000 0.000 0.214 26 R C -2.817 173.495 176.300 0.021 0.000 1.474 26 R CA -1.169 54.948 56.100 0.027 0.000 1.435 26 R CB -1.112 29.207 30.300 0.032 0.000 1.517 26 R HN 0.379 nan 8.270 nan 0.000 0.748 27 P HA 0.506 nan 4.420 nan 0.000 0.304 27 P C -1.204 176.102 177.300 0.009 0.000 1.435 27 P CA -0.432 62.676 63.100 0.012 0.000 1.011 27 P CB 2.192 33.899 31.700 0.012 0.000 0.994 28 N N 1.874 120.578 118.700 0.007 0.000 3.100 28 N HA 0.305 5.045 4.740 0.000 0.000 0.309 28 N C -0.759 174.753 175.510 0.005 0.000 1.404 28 N CA -0.560 52.493 53.050 0.006 0.000 0.727 28 N CB 0.925 39.415 38.487 0.005 0.000 1.627 28 N HN 0.487 nan 8.380 nan 0.000 0.464 29 E N 0.565 120.767 120.200 0.004 0.000 2.415 29 E HA 0.173 4.523 4.350 0.000 0.000 0.287 29 E C -1.789 174.813 176.600 0.003 0.000 1.068 29 E CA -0.121 56.281 56.400 0.003 0.000 0.732 29 E CB -0.271 29.431 29.700 0.003 0.000 1.168 29 E HN 0.244 nan 8.360 nan 0.000 0.418 30 L N 0.000 121.225 121.223 0.003 0.000 2.949 30 L HA 0.000 4.340 4.340 0.000 0.000 0.249 30 L CA 0.000 54.841 54.840 0.002 0.000 0.813 30 L CB 0.000 42.060 42.059 0.002 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502