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 1xct_1_P DATA FIRST_RESID 16 DATA SEQUENCE NRRPQDVKFP GGGQIVGGVY LLPRRGPRLG 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.477 175.510 -0.055 0.000 1.280 16 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 16 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 17 R N 0.462 120.942 120.500 -0.035 0.000 1.241 17 R HA 0.465 4.805 4.340 -0.000 0.000 0.092 17 R C 1.984 178.264 176.300 -0.035 0.000 1.017 17 R CA 2.253 58.329 56.100 -0.040 0.000 1.983 17 R CB 0.044 30.317 30.300 -0.046 0.000 0.739 17 R HN 0.814 nan 8.270 nan 0.000 0.695 18 R N -1.069 119.411 120.500 -0.033 0.000 2.709 18 R HA 0.166 4.506 4.340 -0.000 0.000 0.200 18 R C -1.683 174.605 176.300 -0.020 0.000 0.974 18 R CA 0.029 56.113 56.100 -0.026 0.000 1.416 18 R CB -0.876 29.407 30.300 -0.027 0.000 1.709 18 R HN 0.481 nan 8.270 nan 0.000 0.546 19 P HA 0.274 nan 4.420 nan 0.000 0.253 19 P C -0.159 177.138 177.300 -0.004 0.000 1.508 19 P CA 0.268 63.360 63.100 -0.014 0.000 0.883 19 P CB 0.858 32.547 31.700 -0.019 0.000 1.519 20 Q N -0.085 119.714 119.800 -0.001 0.000 6.027 20 Q HA -0.145 4.195 4.340 -0.000 0.000 0.290 20 Q C -0.215 175.794 176.000 0.015 0.000 1.224 20 Q CA 1.629 57.436 55.803 0.007 0.000 0.731 20 Q CB -1.884 26.859 28.738 0.008 0.000 0.521 20 Q HN 0.486 nan 8.270 nan 0.000 0.977 21 D N 0.197 120.607 120.400 0.018 0.000 2.371 21 D HA 0.318 4.958 4.640 -0.000 0.000 0.242 21 D C 0.790 177.114 176.300 0.040 0.000 1.218 21 D CA 0.462 54.483 54.000 0.034 0.000 0.945 21 D CB 0.663 41.490 40.800 0.045 0.000 1.137 21 D HN 0.603 nan 8.370 nan 0.000 0.464 22 V N -3.016 116.934 119.914 0.060 0.000 2.647 22 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 22 V C -0.769 175.385 176.094 0.101 0.000 1.162 22 V CA -0.785 61.559 62.300 0.073 0.000 1.248 22 V CB -1.329 30.532 31.823 0.063 0.000 1.508 22 V HN 0.925 nan 8.190 nan 0.000 0.647 23 K N 0.830 121.303 120.400 0.120 0.000 3.123 23 K HA 0.414 4.734 4.320 -0.000 0.000 0.378 23 K C -0.619 176.146 176.600 0.275 0.000 1.261 23 K CA -0.226 56.155 56.287 0.156 0.000 0.992 23 K CB -0.432 32.139 32.500 0.118 0.000 1.256 23 K HN 1.176 nan 8.250 nan 0.000 0.424 24 F N -0.419 119.549 119.950 0.030 0.000 2.449 24 F HA -0.122 4.405 4.527 -0.000 0.000 0.754 24 F C -2.090 173.728 175.800 0.029 0.000 0.486 24 F CA 0.715 58.726 58.000 0.019 0.000 1.008 24 F CB -2.071 36.935 39.000 0.009 0.000 1.801 24 F HN 0.767 nan 8.300 nan 0.000 0.279 25 P HA 0.704 nan 4.420 nan 0.000 0.328 25 P C 0.650 177.853 177.300 -0.161 0.000 1.305 25 P CA 0.647 63.510 63.100 -0.395 0.000 0.745 25 P CB 0.911 32.191 31.700 -0.700 0.000 1.462 26 G N -2.362 106.369 108.800 -0.115 0.000 2.428 26 G HA2 0.419 4.379 3.960 -0.000 0.000 0.202 26 G HA3 0.419 4.379 3.960 -0.000 0.000 0.202 26 G C -0.087 174.805 174.900 -0.013 0.000 1.247 26 G CA 0.177 45.243 45.100 -0.057 0.000 1.020 26 G HN 1.530 nan 8.290 nan 0.000 0.529 27 G N -1.894 106.906 108.800 -0.001 0.000 2.740 27 G HA2 0.563 4.523 3.960 -0.000 0.000 0.267 27 G HA3 0.563 4.523 3.960 -0.000 0.000 0.267 27 G C 0.937 175.837 174.900 0.000 0.000 0.971 27 G CA 0.804 45.911 45.100 0.012 0.000 1.288 27 G HN 2.442 nan 8.290 nan 0.000 0.615 28 G N -0.056 108.739 108.800 -0.008 0.000 2.789 28 G HA2 0.416 4.376 3.960 -0.000 0.000 0.164 28 G HA3 0.416 4.376 3.960 -0.000 0.000 0.164 28 G C 0.296 175.187 174.900 -0.016 0.000 1.279 28 G CA 0.521 45.614 45.100 -0.012 0.000 0.741 28 G HN 0.693 nan 8.290 nan 0.000 0.685 29 Q N 1.356 121.141 119.800 -0.025 0.000 2.509 29 Q HA 0.486 4.826 4.340 -0.000 0.000 0.236 29 Q C -0.859 175.113 176.000 -0.048 0.000 1.073 29 Q CA -0.436 55.348 55.803 -0.031 0.000 0.867 29 Q CB 0.614 29.333 28.738 -0.032 0.000 1.181 29 Q HN 0.221 nan 8.270 nan 0.000 0.526 30 I N 2.299 122.840 120.570 -0.047 0.000 2.577 30 I HA 0.444 4.614 4.170 -0.000 0.000 0.305 30 I C -0.170 175.890 176.117 -0.096 0.000 0.986 30 I CA -1.052 60.200 61.300 -0.079 0.000 1.189 30 I CB 1.681 39.657 38.000 -0.041 0.000 1.355 30 I HN 0.194 nan 8.210 nan 0.000 0.476 31 V N 2.846 122.659 119.914 -0.169 0.000 2.462 31 V HA 0.771 4.891 4.120 -0.000 0.000 0.288 31 V C -0.002 175.964 176.094 -0.215 0.000 1.020 31 V CA -0.330 61.880 62.300 -0.150 0.000 0.857 31 V CB 1.268 33.010 31.823 -0.135 0.000 1.013 31 V HN 1.112 nan 8.190 nan 0.000 0.431 32 G N 3.141 111.883 108.800 -0.096 0.000 3.305 32 G HA2 0.206 4.166 3.960 -0.000 0.000 0.649 32 G HA3 0.206 4.166 3.960 -0.000 0.000 0.649 32 G C 0.576 175.548 174.900 0.120 0.000 1.255 32 G CA -0.162 44.935 45.100 -0.004 0.000 1.137 32 G HN 1.079 nan 8.290 nan 0.000 0.535 33 G N 0.356 109.218 108.800 0.104 0.000 2.462 33 G HA2 0.029 3.989 3.960 -0.000 0.000 0.220 33 G HA3 0.029 3.989 3.960 -0.000 0.000 0.220 33 G C 1.877 176.858 174.900 0.136 0.000 1.121 33 G CA 1.955 47.115 45.100 0.101 0.000 0.758 33 G HN 1.594 nan 8.290 nan 0.000 0.559 34 V N -0.195 119.826 119.914 0.178 0.000 2.594 34 V HA -0.127 3.993 4.120 -0.000 0.000 0.253 34 V C 2.211 178.333 176.094 0.046 0.000 1.069 34 V CA 1.377 63.730 62.300 0.089 0.000 1.082 34 V CB -0.496 31.342 31.823 0.025 0.000 0.680 34 V HN 0.508 nan 8.190 nan 0.000 0.469 35 Y N -0.412 119.893 120.300 0.010 0.000 2.561 35 Y HA 0.240 4.790 4.550 -0.000 0.000 0.291 35 Y C 0.943 176.850 175.900 0.011 0.000 1.141 35 Y CA -0.383 57.724 58.100 0.012 0.000 1.303 35 Y CB -0.400 38.065 38.460 0.008 0.000 1.015 35 Y HN 0.201 nan 8.280 nan 0.000 0.547 36 L N 0.342 121.655 121.223 0.149 0.000 2.418 36 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 36 L C -0.178 176.724 176.870 0.053 0.000 1.143 36 L CA 0.033 54.925 54.840 0.087 0.000 0.809 36 L CB 0.467 42.566 42.059 0.066 0.000 1.124 36 L HN -0.106 nan 8.230 nan 0.000 0.456 37 L N 1.078 122.326 121.223 0.042 0.000 2.327 37 L HA 0.599 4.939 4.340 -0.000 0.000 0.258 37 L C -2.128 174.757 176.870 0.024 0.000 1.024 37 L CA -1.538 53.320 54.840 0.029 0.000 0.825 37 L CB 0.789 42.865 42.059 0.028 0.000 1.386 37 L HN 0.402 nan 8.230 nan 0.000 0.417 38 P HA 0.263 nan 4.420 nan 0.000 0.271 38 P C -0.645 176.664 177.300 0.015 0.000 1.216 38 P CA -0.552 62.557 63.100 0.015 0.000 0.776 38 P CB 0.354 32.061 31.700 0.012 0.000 0.881 39 R N 2.626 123.134 120.500 0.013 0.000 2.614 39 R HA -0.010 4.330 4.340 -0.000 0.000 0.335 39 R C 0.258 176.565 176.300 0.011 0.000 0.859 39 R CA 0.356 56.464 56.100 0.012 0.000 1.123 39 R CB -0.270 30.035 30.300 0.010 0.000 0.887 39 R HN 0.445 nan 8.270 nan 0.000 0.407 40 R N 0.403 120.909 120.500 0.012 0.000 2.438 40 R HA 0.174 4.514 4.340 -0.000 0.000 0.265 40 R C -0.850 175.457 176.300 0.012 0.000 0.657 40 R CA 0.421 56.528 56.100 0.011 0.000 0.893 40 R CB 1.331 31.638 30.300 0.012 0.000 1.546 40 R HN 0.882 nan 8.270 nan 0.000 0.518 41 G N -0.064 108.743 108.800 0.012 0.000 2.698 41 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 41 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 41 G C -2.216 172.689 174.900 0.009 0.000 1.437 41 G CA -0.953 44.154 45.100 0.011 0.000 0.852 41 G HN -0.050 nan 8.290 nan 0.000 0.499 42 P HA 0.221 nan 4.420 nan 0.000 0.199 42 P C 0.684 177.987 177.300 0.004 0.000 1.169 42 P CA 0.060 63.164 63.100 0.005 0.000 0.900 42 P CB 0.078 31.780 31.700 0.004 0.000 0.733 43 R N -3.442 117.059 120.500 0.003 0.000 4.144 43 R HA -0.136 4.204 4.340 -0.000 0.000 0.299 43 R C -0.206 176.092 176.300 -0.003 0.000 0.241 43 R CA 1.166 57.266 56.100 0.000 0.000 1.010 43 R CB -2.266 28.036 30.300 0.002 0.000 1.134 43 R HN 0.185 nan 8.270 nan 0.000 0.493 44 L N -0.220 120.999 121.223 -0.007 0.000 2.825 44 L HA 0.661 5.001 4.340 -0.000 0.000 0.236 44 L C 0.904 177.769 176.870 -0.009 0.000 1.301 44 L CA 1.015 55.850 54.840 -0.009 0.000 0.977 44 L CB 0.002 42.053 42.059 -0.013 0.000 1.300 44 L HN 1.366 nan 8.230 nan 0.000 0.486 45 G N 0.000 108.796 108.800 -0.006 0.000 5.446 45 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 45 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 45 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 45 G HN 0.000 nan 8.290 nan 0.000 0.925