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 1qjx_1_4 DATA FIRST_RESID 1 DATA SEQUENCE GAQVSRQXXX XXXXXXXXXX XXSLNYFNIN YFKDAASSGA SRLD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.813 174.900 -0.144 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 2 A N 2.332 125.093 122.820 -0.099 0.000 2.310 2 A HA 0.720 5.040 4.320 -0.000 0.000 0.304 2 A C 0.065 177.590 177.584 -0.098 0.000 1.231 2 A CA -0.548 51.438 52.037 -0.085 0.000 0.799 2 A CB 1.373 20.377 19.000 0.007 0.000 1.162 2 A HN 0.480 nan 8.150 nan 0.000 0.486 3 Q N 2.980 122.669 119.800 -0.186 0.000 3.006 3 Q HA 0.233 4.573 4.340 -0.000 0.000 0.260 3 Q C -0.648 175.165 176.000 -0.311 0.000 1.356 3 Q CA -0.121 55.557 55.803 -0.208 0.000 1.070 3 Q CB 0.188 28.803 28.738 -0.205 0.000 1.507 3 Q HN 0.602 nan 8.270 nan 0.000 0.568 4 V N 2.235 122.002 119.914 -0.245 0.000 2.425 4 V HA 0.040 4.160 4.120 -0.000 0.000 0.276 4 V C 0.467 176.384 176.094 -0.296 0.000 1.017 4 V CA 0.273 62.334 62.300 -0.399 0.000 1.062 4 V CB 0.553 32.242 31.823 -0.223 0.000 0.997 4 V HN 0.446 nan 8.190 nan 0.000 0.476 5 S N 5.371 120.881 115.700 -0.316 0.000 2.722 5 S HA 0.795 5.265 4.470 -0.000 0.000 0.292 5 S C -0.075 174.428 174.600 -0.161 0.000 1.135 5 S CA -0.854 57.261 58.200 -0.141 0.000 1.003 5 S CB 1.838 65.040 63.200 0.003 0.000 1.067 5 S HN 0.846 nan 8.310 nan 0.000 0.546 6 R N 1.139 121.588 120.500 -0.085 0.000 2.626 6 R HA 0.549 4.889 4.340 -0.000 0.000 0.274 6 R C -1.585 174.695 176.300 -0.035 0.000 1.031 6 R CA -0.440 55.621 56.100 -0.065 0.000 0.898 6 R CB 1.593 31.861 30.300 -0.053 0.000 1.222 6 R HN 0.817 nan 8.270 nan 0.000 0.455 24 L N 5.261 126.489 121.223 0.009 0.000 2.314 24 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 24 L C -0.582 176.286 176.870 -0.003 0.000 1.068 24 L CA -0.200 54.648 54.840 0.013 0.000 0.894 24 L CB 0.142 42.201 42.059 0.001 0.000 1.275 24 L HN 0.652 nan 8.230 nan 0.000 0.432 25 N N 3.363 122.064 118.700 0.001 0.000 2.514 25 N HA 0.109 4.849 4.740 -0.000 0.000 0.277 25 N C -1.156 174.270 175.510 -0.139 0.000 1.126 25 N CA -0.179 52.798 53.050 -0.122 0.000 0.978 25 N CB 1.168 39.583 38.487 -0.121 0.000 1.106 25 N HN 0.426 nan 8.380 nan 0.000 0.461 26 Y N 1.908 121.937 120.300 -0.453 0.000 2.360 26 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 26 Y C -1.302 174.222 175.900 -0.627 0.000 1.039 26 Y CA -1.578 56.313 58.100 -0.347 0.000 1.109 26 Y CB 0.559 38.903 38.460 -0.193 0.000 1.201 26 Y HN 0.334 nan 8.280 nan 0.000 0.458 27 F N 5.310 125.110 119.950 -0.250 0.000 2.564 27 F HA 0.270 4.797 4.527 -0.000 0.000 0.361 27 F C 0.483 175.895 175.800 -0.647 0.000 1.161 27 F CA -0.649 57.096 58.000 -0.425 0.000 1.198 27 F CB 0.628 39.541 39.000 -0.145 0.000 1.424 27 F HN 0.578 nan 8.300 nan 0.000 0.517 28 N N 4.300 122.395 118.700 -1.009 0.000 3.050 28 N HA 0.191 4.931 4.740 -0.000 0.000 0.289 28 N C -0.261 175.066 175.510 -0.306 0.000 1.209 28 N CA -0.063 52.612 53.050 -0.626 0.000 1.154 28 N CB 0.198 38.326 38.487 -0.598 0.000 1.444 28 N HN 0.458 nan 8.380 nan 0.000 0.529 29 I N 1.634 122.041 120.570 -0.272 0.000 2.529 29 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 29 I C 0.477 176.296 176.117 -0.497 0.000 1.082 29 I CA -0.385 60.671 61.300 -0.407 0.000 1.406 29 I CB 0.587 38.225 38.000 -0.604 0.000 1.405 29 I HN 0.368 nan 8.210 nan 0.000 0.548 30 N N 5.324 123.777 118.700 -0.412 0.000 2.564 30 N HA 0.207 4.947 4.740 -0.000 0.000 0.248 30 N C -0.025 175.290 175.510 -0.324 0.000 0.986 30 N CA -0.418 52.473 53.050 -0.266 0.000 0.921 30 N CB 0.547 38.971 38.487 -0.105 0.000 1.136 30 N HN 0.346 nan 8.380 nan 0.000 0.509 31 Y N 2.106 122.287 120.300 -0.199 0.000 2.439 31 Y HA 0.174 4.724 4.550 0.000 0.000 0.292 31 Y C 0.047 175.531 175.900 -0.694 0.000 1.130 31 Y CA 0.668 58.465 58.100 -0.505 0.000 1.254 31 Y CB -0.040 37.949 38.460 -0.784 0.000 1.000 31 Y HN 0.362 nan 8.280 nan 0.000 0.554 32 F N -1.094 118.932 119.950 0.127 0.000 2.575 32 F HA 0.412 4.939 4.527 -0.000 0.000 0.330 32 F C 0.811 176.634 175.800 0.039 0.000 1.056 32 F CA -1.625 56.422 58.000 0.078 0.000 0.964 32 F CB 1.187 40.231 39.000 0.072 0.000 1.258 32 F HN -0.448 nan 8.300 nan 0.000 0.484 33 K N 0.296 120.825 120.400 0.216 0.000 2.469 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.201 33 K C -0.896 175.762 176.600 0.096 0.000 1.028 33 K CA 0.183 56.539 56.287 0.114 0.000 1.170 33 K CB -0.112 32.437 32.500 0.081 0.000 0.874 33 K HN 0.434 nan 8.250 nan 0.000 0.507 34 D N -0.433 120.038 120.400 0.120 0.000 2.481 34 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 34 D C 0.469 176.814 176.300 0.074 0.000 1.057 34 D CA -0.260 53.784 54.000 0.074 0.000 0.848 34 D CB 2.056 42.886 40.800 0.050 0.000 1.388 34 D HN -0.012 nan 8.370 nan 0.000 0.475 35 A N 1.620 124.470 122.820 0.049 0.000 1.969 35 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 35 A C 1.940 179.551 177.584 0.045 0.000 1.169 35 A CA 1.820 53.883 52.037 0.044 0.000 0.635 35 A CB -0.311 18.706 19.000 0.030 0.000 0.810 35 A HN 0.614 nan 8.150 nan 0.000 0.445 36 A N -0.510 122.330 122.820 0.034 0.000 2.019 36 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 36 A C 2.327 179.929 177.584 0.029 0.000 1.164 36 A CA 1.834 53.885 52.037 0.023 0.000 0.644 36 A CB -0.676 18.328 19.000 0.006 0.000 0.805 36 A HN 0.428 nan 8.150 nan 0.000 0.449 37 S N 0.469 116.197 115.700 0.048 0.000 2.423 37 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 37 S C 1.394 176.079 174.600 0.142 0.000 1.014 37 S CA 0.723 58.965 58.200 0.070 0.000 0.965 37 S CB -0.442 62.842 63.200 0.140 0.000 0.785 37 S HN 0.840 nan 8.310 nan 0.000 0.495 38 S N 1.123 116.900 115.700 0.128 0.000 2.589 38 S HA 0.504 4.974 4.470 -0.000 0.000 0.265 38 S C 0.864 175.524 174.600 0.100 0.000 1.342 38 S CA -0.442 57.833 58.200 0.125 0.000 1.005 38 S CB 0.484 63.735 63.200 0.085 0.000 0.909 38 S HN 0.321 nan 8.310 nan 0.000 0.555 39 G N 0.142 109.003 108.800 0.103 0.000 2.486 39 G HA2 0.512 4.472 3.960 -0.000 0.000 0.272 39 G HA3 0.512 4.472 3.960 -0.000 0.000 0.272 39 G C 0.324 175.262 174.900 0.063 0.000 1.426 39 G CA -0.587 44.564 45.100 0.085 0.000 1.058 39 G HN 1.313 nan 8.290 nan 0.000 0.531 40 A N -0.710 122.143 122.820 0.055 0.000 2.555 40 A HA 0.447 4.767 4.320 -0.000 0.000 0.233 40 A C 0.968 178.578 177.584 0.042 0.000 1.060 40 A CA 0.286 52.349 52.037 0.042 0.000 0.759 40 A CB -0.149 18.873 19.000 0.037 0.000 0.995 40 A HN 0.655 nan 8.150 nan 0.000 0.506 41 S N 0.553 116.273 115.700 0.033 0.000 2.603 41 S HA 0.321 4.791 4.470 -0.000 0.000 0.268 41 S C 0.744 175.361 174.600 0.028 0.000 1.317 41 S CA -0.460 57.759 58.200 0.031 0.000 1.012 41 S CB 0.501 63.715 63.200 0.025 0.000 0.926 41 S HN 0.673 nan 8.310 nan 0.000 0.539 42 R N 0.542 121.059 120.500 0.028 0.000 2.637 42 R HA 0.413 4.753 4.340 -0.000 0.000 0.269 42 R C -0.390 175.918 176.300 0.014 0.000 1.089 42 R CA -0.310 55.803 56.100 0.022 0.000 1.177 42 R CB 0.249 30.565 30.300 0.025 0.000 1.091 42 R HN 0.476 nan 8.270 nan 0.000 0.540 43 L N 1.626 122.854 121.223 0.007 0.000 2.344 43 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 43 L C -0.298 176.574 176.870 0.003 0.000 1.035 43 L CA -0.603 54.240 54.840 0.005 0.000 0.807 43 L CB 1.226 43.286 42.059 0.002 0.000 1.237 43 L HN 0.884 nan 8.230 nan 0.000 0.442 44 D N 0.000 120.402 120.400 0.003 0.000 0.000 44 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 44 D CA 0.000 54.001 54.000 0.002 0.000 0.000 44 D CB 0.000 40.800 40.800 0.000 0.000 0.000 44 D HN 0.000 nan 8.370 nan 0.000 0.000