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 2w44_1_A DATA FIRST_RESID 5 DATA SEQUENCE QcCTSIcSLY QLENYCN 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 5 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 5 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 6 c N 0.523 119.094 118.600 -0.047 0.000 2.514 6 c HA 0.172 4.744 4.570 0.003 0.000 0.271 6 c C 1.762 175.831 174.090 -0.035 0.000 1.399 6 c CA 0.442 56.745 56.329 -0.043 0.000 1.765 6 c CB -0.644 41.818 42.510 -0.081 0.000 1.893 6 c HN 0.671 nan 8.230 nan 0.000 0.531 7 C N 1.333 120.611 119.300 -0.037 0.000 2.754 7 C HA 0.101 4.562 4.460 0.003 0.000 0.276 7 C C 2.408 177.389 174.990 -0.016 0.000 1.264 7 C CA 1.022 60.024 59.018 -0.026 0.000 1.700 7 C CB -1.867 25.855 27.740 -0.031 0.000 1.885 7 C HN 0.842 nan 8.230 nan 0.000 0.607 8 T N -3.819 110.728 114.554 -0.012 0.000 3.058 8 T HA 0.136 4.488 4.350 0.003 0.000 0.247 8 T C 0.533 175.233 174.700 -0.001 0.000 0.987 8 T CA 0.248 62.345 62.100 -0.005 0.000 1.062 8 T CB 0.087 68.953 68.868 -0.003 0.000 1.048 8 T HN 0.229 nan 8.240 nan 0.000 0.468 9 S N 1.107 116.808 115.700 0.002 0.000 2.482 9 S HA 0.621 5.093 4.470 0.003 0.000 0.303 9 S C -0.613 173.993 174.600 0.009 0.000 1.091 9 S CA -0.813 57.392 58.200 0.008 0.000 1.057 9 S CB 1.806 65.015 63.200 0.015 0.000 1.031 9 S HN 0.530 nan 8.310 nan 0.000 0.485 10 I N 2.224 122.801 120.570 0.012 0.000 2.618 10 I HA 0.154 4.325 4.170 0.003 0.000 0.284 10 I C -0.713 175.419 176.117 0.025 0.000 1.146 10 I CA -0.101 61.207 61.300 0.013 0.000 1.425 10 I CB 0.119 38.127 38.000 0.013 0.000 1.383 10 I HN 0.591 nan 8.210 nan 0.000 0.562 11 c N 6.855 125.471 118.600 0.026 0.000 2.303 11 c HA 0.404 4.976 4.570 0.003 0.000 0.326 11 c C 0.617 174.742 174.090 0.059 0.000 1.285 11 c CA -0.687 55.672 56.329 0.050 0.000 1.675 11 c CB 0.444 42.980 42.510 0.044 0.000 2.289 11 c HN 0.871 nan 8.230 nan 0.000 0.512 12 S N 3.024 118.774 115.700 0.083 0.000 2.600 12 S HA 0.243 4.715 4.470 0.003 0.000 0.265 12 S C 0.982 175.649 174.600 0.112 0.000 1.325 12 S CA -0.451 57.804 58.200 0.091 0.000 1.002 12 S CB 0.382 63.645 63.200 0.106 0.000 0.921 12 S HN 0.501 nan 8.310 nan 0.000 0.554 13 L N 0.836 122.121 121.223 0.103 0.000 2.079 13 L HA -0.022 4.319 4.340 0.003 0.000 0.210 13 L C 2.224 179.169 176.870 0.125 0.000 1.081 13 L CA 1.762 56.660 54.840 0.096 0.000 0.752 13 L CB -1.781 40.325 42.059 0.077 0.000 0.896 13 L HN 0.919 nan 8.230 nan 0.000 0.433 14 Y N 0.192 120.511 120.300 0.031 0.000 2.165 14 Y HA -0.314 4.237 4.550 0.001 0.000 0.286 14 Y C 2.609 178.532 175.900 0.039 0.000 1.155 14 Y CA 1.880 59.996 58.100 0.027 0.000 1.164 14 Y CB -0.097 38.374 38.460 0.019 0.000 0.978 14 Y HN 0.307 nan 8.280 nan 0.000 0.513 15 Q N -0.088 119.824 119.800 0.186 0.000 2.084 15 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 15 Q C 2.255 178.328 176.000 0.122 0.000 0.978 15 Q CA 1.909 57.785 55.803 0.122 0.000 0.844 15 Q CB -0.249 28.596 28.738 0.178 0.000 0.898 15 Q HN 0.531 nan 8.270 nan 0.000 0.426 16 L N 0.727 122.032 121.223 0.137 0.000 2.275 16 L HA -0.131 4.210 4.340 0.003 0.000 0.215 16 L C 2.127 179.091 176.870 0.156 0.000 1.119 16 L CA 0.587 55.551 54.840 0.206 0.000 0.790 16 L CB -0.382 41.738 42.059 0.102 0.000 0.919 16 L HN 0.216 nan 8.230 nan 0.000 0.443 17 E N 0.517 120.717 120.200 -0.001 0.000 2.267 17 E HA -0.196 4.156 4.350 0.003 0.000 0.197 17 E C 1.395 177.917 176.600 -0.131 0.000 0.998 17 E CA 0.782 57.135 56.400 -0.078 0.000 0.830 17 E CB -0.203 29.390 29.700 -0.178 0.000 0.751 17 E HN 0.554 nan 8.360 nan 0.000 0.491 18 N N -0.031 118.545 118.700 -0.208 0.000 2.571 18 N HA -0.102 4.639 4.740 0.003 0.000 0.189 18 N C 0.584 175.725 175.510 -0.614 0.000 1.154 18 N CA 0.641 53.448 53.050 -0.405 0.000 0.907 18 N CB 0.013 38.204 38.487 -0.494 0.000 0.977 18 N HN 0.344 nan 8.380 nan 0.000 0.449 19 Y N -0.695 119.574 120.300 -0.053 0.000 2.507 19 Y HA 0.264 4.815 4.550 0.001 0.000 0.254 19 Y C 0.813 176.694 175.900 -0.032 0.000 1.171 19 Y CA -0.768 57.310 58.100 -0.035 0.000 1.238 19 Y CB 0.056 38.500 38.460 -0.026 0.000 1.148 19 Y HN -0.105 nan 8.280 nan 0.000 0.525 20 C N 1.955 121.276 119.300 0.036 0.000 2.539 20 C HA 0.190 4.652 4.460 0.003 0.000 0.392 20 C C 0.877 175.865 174.990 -0.004 0.000 1.269 20 C CA -1.065 57.966 59.018 0.020 0.000 2.250 20 C CB -0.104 27.634 27.740 -0.003 0.000 2.584 20 C HN 0.417 nan 8.230 nan 0.000 0.589 21 N N 0.000 118.702 118.700 0.003 0.000 0.000 21 N HA 0.000 4.742 4.740 0.003 0.000 0.000 21 N CA 0.000 53.047 53.050 -0.006 0.000 0.000 21 N CB 0.000 38.487 38.487 0.000 0.000 0.000 21 N HN 0.000 nan 8.380 nan 0.000 0.000