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 1vzj_1_C DATA FIRST_RESID 1 DATA SEQUENCE DTLDEAERQW KAEFHRWSSY XVHWKNQFDH YS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 T N 2.091 116.644 114.554 -0.002 0.000 2.929 2 T HA -0.080 4.270 4.350 0.000 0.000 0.271 2 T C 1.832 176.529 174.700 -0.004 0.000 1.085 2 T CA 1.141 63.240 62.100 -0.002 0.000 1.125 2 T CB -0.092 68.772 68.868 -0.006 0.000 0.874 2 T HN 0.411 nan 8.240 nan 0.000 0.494 3 L N -0.114 121.104 121.223 -0.009 0.000 2.127 3 L HA 0.047 4.387 4.340 0.000 0.000 0.203 3 L C 2.220 179.088 176.870 -0.004 0.000 1.080 3 L CA 1.464 56.294 54.840 -0.016 0.000 0.768 3 L CB -0.396 41.647 42.059 -0.026 0.000 0.924 3 L HN 0.206 nan 8.230 nan 0.000 0.444 4 D N 0.418 120.820 120.400 0.004 0.000 2.103 4 D HA -0.258 4.382 4.640 0.000 0.000 0.190 4 D C 1.922 178.238 176.300 0.027 0.000 0.997 4 D CA 1.568 55.578 54.000 0.017 0.000 0.833 4 D CB -0.183 40.626 40.800 0.016 0.000 0.961 4 D HN 0.406 nan 8.370 nan 0.000 0.447 5 E N 0.551 120.764 120.200 0.022 0.000 2.114 5 E HA -0.205 4.145 4.350 0.000 0.000 0.199 5 E C 2.051 178.673 176.600 0.037 0.000 1.008 5 E CA 1.259 57.675 56.400 0.027 0.000 0.810 5 E CB -0.105 29.607 29.700 0.019 0.000 0.739 5 E HN 0.236 nan 8.360 nan 0.000 0.456 6 A N 0.982 123.820 122.820 0.030 0.000 1.968 6 A HA -0.189 4.131 4.320 0.000 0.000 0.217 6 A C 2.009 179.642 177.584 0.081 0.000 1.169 6 A CA 1.437 53.498 52.037 0.040 0.000 0.638 6 A CB -0.263 18.742 19.000 0.008 0.000 0.812 6 A HN 0.118 nan 8.150 nan 0.000 0.446 7 E N -0.106 120.136 120.200 0.069 0.000 2.153 7 E HA -0.134 4.216 4.350 0.000 0.000 0.194 7 E C 2.264 178.971 176.600 0.180 0.000 0.988 7 E CA 1.395 57.869 56.400 0.123 0.000 0.811 7 E CB -0.169 29.574 29.700 0.072 0.000 0.746 7 E HN 0.374 nan 8.360 nan 0.000 0.466 8 R N -0.284 120.280 120.500 0.107 0.000 2.062 8 R HA -0.014 4.326 4.340 0.000 0.000 0.229 8 R C 2.365 178.706 176.300 0.068 0.000 1.128 8 R CA 1.925 58.071 56.100 0.076 0.000 0.960 8 R CB -0.779 29.551 30.300 0.049 0.000 0.855 8 R HN 0.503 nan 8.270 nan 0.000 0.432 9 Q N -1.408 118.440 119.800 0.080 0.000 2.096 9 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 9 Q C 2.025 178.080 176.000 0.091 0.000 0.982 9 Q CA 2.119 57.964 55.803 0.069 0.000 0.850 9 Q CB -0.365 28.415 28.738 0.070 0.000 0.901 9 Q HN 0.645 nan 8.270 nan 0.000 0.422 10 W N 1.850 123.130 121.300 -0.034 0.000 2.355 10 W HA -0.188 4.472 4.660 0.000 0.000 0.309 10 W C 2.050 178.558 176.519 -0.019 0.000 1.206 10 W CA 1.420 58.740 57.345 -0.042 0.000 1.284 10 W CB -0.095 29.332 29.460 -0.055 0.000 1.145 10 W HN -0.094 nan 8.180 nan 0.000 0.502 11 K N 0.598 120.968 120.400 -0.050 0.000 2.032 11 K HA -0.132 4.188 4.320 0.000 0.000 0.209 11 K C 2.228 178.520 176.600 -0.513 0.000 1.048 11 K CA 2.113 58.191 56.287 -0.348 0.000 0.927 11 K CB -1.145 31.242 32.500 -0.189 0.000 0.712 11 K HN 0.140 nan 8.250 nan 0.000 0.441 12 A N 0.947 123.619 122.820 -0.248 0.000 1.865 12 A HA -0.188 4.132 4.320 0.000 0.000 0.217 12 A C 1.972 179.479 177.584 -0.129 0.000 1.191 12 A CA 1.878 53.830 52.037 -0.142 0.000 0.623 12 A CB -0.534 18.441 19.000 -0.041 0.000 0.826 12 A HN 0.275 nan 8.150 nan 0.000 0.444 13 E N -1.073 119.041 120.200 -0.143 0.000 2.204 13 E HA -0.095 4.255 4.350 0.000 0.000 0.194 13 E C 1.670 178.193 176.600 -0.129 0.000 0.989 13 E CA 0.489 56.815 56.400 -0.124 0.000 0.824 13 E CB -0.388 29.249 29.700 -0.105 0.000 0.756 13 E HN 0.627 nan 8.360 nan 0.000 0.477 14 F N 1.415 121.037 119.950 -0.547 0.000 2.113 14 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 14 F C 1.946 177.652 175.800 -0.155 0.000 1.103 14 F CA 1.520 59.177 58.000 -0.571 0.000 1.248 14 F CB -0.804 37.552 39.000 -1.073 0.000 0.999 14 F HN 0.158 nan 8.300 nan 0.000 0.475 15 H N -0.627 118.392 119.070 -0.085 0.000 2.353 15 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 15 H C 2.416 177.712 175.328 -0.053 0.000 1.090 15 H CA 1.259 57.226 56.048 -0.135 0.000 1.327 15 H CB -0.104 29.569 29.762 -0.148 0.000 1.383 15 H HN 0.156 nan 8.280 nan 0.000 0.508 16 R N 0.326 120.854 120.500 0.046 0.000 2.115 16 R HA -0.180 4.160 4.340 0.000 0.000 0.230 16 R C 2.014 178.132 176.300 -0.303 0.000 1.111 16 R CA 1.391 57.409 56.100 -0.138 0.000 0.976 16 R CB -0.278 29.890 30.300 -0.221 0.000 0.870 16 R HN 0.437 nan 8.270 nan 0.000 0.445 17 W N 0.909 122.046 121.300 -0.272 0.000 2.381 17 W HA -0.047 4.613 4.660 0.000 0.000 0.301 17 W C 2.029 178.555 176.519 0.011 0.000 1.205 17 W CA 1.703 58.934 57.345 -0.189 0.000 1.285 17 W CB -0.214 29.200 29.460 -0.076 0.000 1.133 17 W HN -0.009 nan 8.180 nan 0.000 0.521 18 S N -0.352 115.466 115.700 0.196 0.000 2.382 18 S HA -0.251 4.219 4.470 0.000 0.000 0.228 18 S C 2.003 176.578 174.600 -0.042 0.000 1.027 18 S CA 1.552 59.776 58.200 0.041 0.000 0.991 18 S CB -0.939 62.337 63.200 0.127 0.000 0.823 18 S HN 0.377 nan 8.310 nan 0.000 0.469 19 S N 0.151 115.873 115.700 0.036 0.000 2.356 19 S HA -0.065 4.405 4.470 0.000 0.000 0.223 19 S C 0.701 175.489 174.600 0.314 0.000 1.032 19 S CA 0.719 59.016 58.200 0.161 0.000 1.005 19 S CB -0.451 62.874 63.200 0.209 0.000 0.867 19 S HN 0.360 nan 8.310 nan 0.000 0.449 23 H N -1.257 117.838 119.070 0.042 0.000 2.352 23 H HA -0.221 4.335 4.556 0.000 0.000 0.299 23 H C 1.965 177.300 175.328 0.012 0.000 1.097 23 H CA 2.607 58.662 56.048 0.012 0.000 1.311 23 H CB 0.066 29.840 29.762 0.021 0.000 1.377 23 H HN 0.648 nan 8.280 nan 0.000 0.504 24 W N 2.280 123.618 121.300 0.063 0.000 2.379 24 W HA -0.145 4.515 4.660 0.000 0.000 0.307 24 W C 2.749 179.290 176.519 0.037 0.000 1.200 24 W CA 1.665 59.019 57.345 0.015 0.000 1.297 24 W CB -0.016 29.410 29.460 -0.057 0.000 1.140 24 W HN -0.007 nan 8.180 nan 0.000 0.507 25 K N 0.278 120.773 120.400 0.159 0.000 2.097 25 K HA -0.256 4.064 4.320 0.000 0.000 0.206 25 K C 1.944 178.472 176.600 -0.120 0.000 1.049 25 K CA 1.873 58.141 56.287 -0.032 0.000 0.933 25 K CB -0.516 32.085 32.500 0.169 0.000 0.717 25 K HN 0.114 nan 8.250 nan 0.000 0.442 26 N N 0.684 119.314 118.700 -0.116 0.000 2.013 26 N HA -0.223 4.517 4.740 0.000 0.000 0.195 26 N C 1.801 177.115 175.510 -0.327 0.000 1.051 26 N CA 1.860 54.784 53.050 -0.210 0.000 0.851 26 N CB -0.157 38.182 38.487 -0.248 0.000 1.044 26 N HN 0.209 nan 8.380 nan 0.000 0.422 27 Q N -1.226 118.414 119.800 -0.266 0.000 2.173 27 Q HA -0.182 4.159 4.340 0.000 0.000 0.208 27 Q C 1.802 177.833 176.000 0.051 0.000 0.989 27 Q CA 1.819 57.546 55.803 -0.126 0.000 0.872 27 Q CB -0.309 28.411 28.738 -0.030 0.000 0.909 27 Q HN 0.503 nan 8.270 nan 0.000 0.420 28 F N 1.063 120.764 119.950 -0.415 0.000 2.113 28 F HA -0.203 4.324 4.527 0.000 0.000 0.297 28 F C 1.616 177.352 175.800 -0.107 0.000 1.103 28 F CA 1.663 59.410 58.000 -0.421 0.000 1.248 28 F CB -0.149 38.219 39.000 -1.054 0.000 0.999 28 F HN 0.082 nan 8.300 nan 0.000 0.475 29 D N -1.066 119.308 120.400 -0.043 0.000 2.218 29 D HA -0.198 4.442 4.640 0.000 0.000 0.204 29 D C 1.992 178.306 176.300 0.023 0.000 0.976 29 D CA 1.430 55.411 54.000 -0.031 0.000 0.853 29 D CB -0.533 40.334 40.800 0.112 0.000 0.939 29 D HN 0.582 nan 8.370 nan 0.000 0.481 30 H N -0.999 117.987 119.070 -0.141 0.000 2.436 30 H HA -0.054 4.502 4.556 0.000 0.000 0.294 30 H C 1.516 176.698 175.328 -0.243 0.000 1.048 30 H CA 0.473 56.408 56.048 -0.188 0.000 1.353 30 H CB 0.176 29.806 29.762 -0.220 0.000 1.414 30 H HN 0.205 nan 8.280 nan 0.000 0.536 31 Y N 1.261 121.484 120.300 -0.129 0.000 2.497 31 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 31 Y C 1.838 177.610 175.900 -0.213 0.000 1.137 31 Y CA 0.628 58.624 58.100 -0.173 0.000 1.285 31 Y CB 0.071 38.407 38.460 -0.206 0.000 0.991 31 Y HN 0.181 nan 8.280 nan 0.000 0.556 32 S N 0.000 115.611 115.700 -0.148 0.000 0.000 32 S HA 0.000 4.470 4.470 0.000 0.000 0.000 32 S CA 0.000 58.103 58.200 -0.161 0.000 0.000 32 S CB 0.000 63.041 63.200 -0.265 0.000 0.000 32 S HN 0.000 nan 8.310 nan 0.000 0.000