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 1nj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTSAMWACQ HCTFMNQPGT GHCEMCSLPR T 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.740 116.439 115.700 -0.002 0.000 3.590 2 S HA -0.221 4.248 4.470 -0.001 0.000 0.527 2 S C -1.200 173.403 174.600 0.005 0.000 0.745 2 S CA 0.998 59.199 58.200 0.001 0.000 1.392 2 S CB -0.332 62.870 63.200 0.002 0.000 0.906 2 S HN -0.048 8.258 8.310 -0.006 0.000 0.760 3 T N 3.098 117.656 114.554 0.006 0.000 2.676 3 T HA 0.193 4.551 4.350 0.014 0.000 0.269 3 T C 0.064 174.774 174.700 0.016 0.000 0.952 3 T CA -1.739 60.369 62.100 0.013 0.000 1.040 3 T CB 0.935 69.813 68.868 0.016 0.000 1.352 3 T HN -0.075 8.166 8.240 0.002 0.000 0.554 4 S N 1.720 117.435 115.700 0.025 0.000 2.374 4 S HA -0.025 4.458 4.470 0.021 0.000 0.207 4 S C -0.964 173.654 174.600 0.030 0.000 1.042 4 S CA 2.000 60.216 58.200 0.027 0.000 1.034 4 S CB 0.452 63.672 63.200 0.033 0.000 1.018 4 S HN 0.354 8.681 8.310 0.030 0.000 0.419 5 A N -1.642 121.206 122.820 0.047 0.000 2.509 5 A HA 0.152 4.494 4.320 0.036 0.000 0.282 5 A C -2.178 175.464 177.584 0.098 0.000 1.054 5 A CA -0.432 51.638 52.037 0.055 0.000 0.820 5 A CB 0.899 19.929 19.000 0.051 0.000 1.333 5 A HN -0.068 8.117 8.150 0.059 0.000 0.409 6 M N 2.579 122.218 119.600 0.064 0.000 2.036 6 M HA 0.089 4.696 4.480 0.130 -0.049 0.276 6 M C -0.707 175.688 176.300 0.158 0.000 1.262 6 M CA 1.312 56.649 55.300 0.062 0.000 1.097 6 M CB 1.462 34.008 32.600 -0.089 0.000 1.386 6 M HN 0.083 8.388 8.290 0.025 0.000 0.482 7 W N -4.348 116.922 121.300 -0.049 0.000 3.029 7 W HA 0.454 5.091 4.660 -0.038 0.000 0.339 7 W C -2.899 173.586 176.519 -0.057 0.000 1.198 7 W CA -2.376 54.945 57.345 -0.041 0.000 1.148 7 W CB 1.762 31.210 29.460 -0.020 0.000 1.451 7 W HN 0.521 8.408 8.180 -0.313 0.105 0.564 8 A N 1.410 124.336 122.820 0.176 0.000 2.273 8 A HA 0.520 4.879 4.320 -0.199 -0.158 0.315 8 A C -0.483 177.238 177.584 0.228 0.000 1.256 8 A CA -1.718 50.333 52.037 0.024 0.000 0.851 8 A CB 0.623 19.635 19.000 0.019 0.000 1.172 8 A HN 0.272 8.607 8.150 0.309 0.000 0.508 9 C N 4.749 124.112 119.300 0.105 0.000 2.705 9 C HA -0.025 4.858 4.460 0.705 0.000 0.382 9 C C 0.295 175.424 174.990 0.231 0.000 1.322 9 C CA 1.189 60.408 59.018 0.335 0.000 2.290 9 C CB 1.747 29.618 27.740 0.218 0.000 2.650 9 C HN -0.099 8.030 8.230 -0.169 0.000 0.695 10 Q N 3.079 123.027 119.800 0.246 0.000 2.182 10 Q HA 0.191 4.610 4.340 0.131 0.000 0.270 10 Q C -1.219 174.899 176.000 0.197 0.000 0.861 10 Q CA 1.085 56.990 55.803 0.171 0.000 1.098 10 Q CB 0.148 28.968 28.738 0.136 0.000 1.188 10 Q HN 0.537 8.988 8.270 0.302 0.000 0.464 11 H N -2.128 117.001 119.070 0.098 0.000 1.855 11 H HA 0.158 4.750 4.556 0.060 0.000 0.178 11 H C -0.093 175.274 175.328 0.066 0.000 0.923 11 H CA 0.693 56.786 56.048 0.076 0.000 0.993 11 H CB 1.033 30.844 29.762 0.083 0.000 1.078 11 H HN -0.161 8.201 8.280 0.251 0.068 0.349 12 C N -2.060 117.362 119.300 0.203 0.000 2.512 12 C HA 0.182 4.675 4.460 0.054 0.000 0.276 12 C C -0.358 174.689 174.990 0.095 0.000 1.368 12 C CA 0.187 59.277 59.018 0.121 0.000 1.755 12 C CB 1.414 29.247 27.740 0.155 0.000 2.008 12 C HN 0.257 8.660 8.230 0.290 0.000 0.511 13 T N -3.544 111.080 114.554 0.116 0.000 4.308 13 T HA -0.469 4.101 4.350 0.083 -0.170 0.338 13 T C -0.953 173.831 174.700 0.140 0.000 0.756 13 T CA 0.710 62.867 62.100 0.095 0.000 1.963 13 T CB -2.346 66.558 68.868 0.059 0.000 1.887 13 T HN -0.295 8.005 8.240 0.142 0.025 0.916 14 F N 0.124 120.033 119.950 -0.068 0.000 2.618 14 F HA 0.259 4.734 4.527 -0.086 0.000 0.332 14 F C -1.629 174.046 175.800 -0.208 0.000 1.061 14 F CA -2.097 55.836 58.000 -0.113 0.000 0.974 14 F CB 2.516 41.452 39.000 -0.105 0.000 1.310 14 F HN -0.753 7.641 8.300 0.156 0.000 0.491 15 M N 3.410 122.222 119.600 -1.313 0.000 2.274 15 M HA 0.402 4.639 4.480 -0.689 -0.170 0.344 15 M C -2.099 173.619 176.300 -0.970 0.000 1.161 15 M CA -0.222 54.472 55.300 -1.010 0.000 1.126 15 M CB 1.482 33.567 32.600 -0.858 0.000 1.522 15 M HN 0.080 6.901 8.290 -2.448 0.000 0.461 16 N N 2.435 120.600 118.700 -0.892 0.000 2.284 16 N HA 0.235 4.691 4.740 -0.473 0.000 0.289 16 N C -1.244 173.968 175.510 -0.495 0.000 1.179 16 N CA -0.965 51.594 53.050 -0.818 0.000 0.774 16 N CB 4.078 41.612 38.487 -1.588 0.000 1.548 16 N HN 0.566 8.424 8.380 -0.870 0.000 0.473 17 Q N 1.466 121.172 119.800 -0.157 0.000 2.492 17 Q HA 0.208 4.536 4.340 -0.020 0.000 0.238 17 Q C -1.414 174.713 176.000 0.211 0.000 1.045 17 Q CA -0.405 55.410 55.803 0.019 0.000 0.934 17 Q CB 0.032 28.801 28.738 0.052 0.000 1.276 17 Q HN -0.080 8.122 8.270 -0.113 0.000 0.521 18 P HA 0.068 4.742 4.420 0.321 -0.061 0.237 18 P C -0.480 176.928 177.300 0.179 0.000 1.178 18 P CA 1.035 64.265 63.100 0.218 0.000 0.766 18 P CB 0.483 32.255 31.700 0.120 0.000 0.876 19 G N -3.318 105.585 108.800 0.171 0.000 2.939 19 G HA2 0.063 4.087 3.960 0.107 0.000 0.216 19 G HA3 0.063 4.084 3.960 0.101 0.000 0.216 19 G C 0.302 175.309 174.900 0.179 0.000 1.125 19 G CA 0.069 45.250 45.100 0.134 0.000 0.766 19 G HN -0.285 8.036 8.290 0.166 0.068 0.541 20 T N 1.746 116.462 114.554 0.271 0.000 3.591 20 T HA 0.083 4.580 4.350 0.244 0.000 0.232 20 T C 0.305 175.321 174.700 0.525 0.000 1.116 20 T CA -1.733 60.564 62.100 0.327 0.000 1.063 20 T CB -1.580 67.447 68.868 0.264 0.000 1.227 20 T HN -0.903 7.402 8.240 0.293 0.111 0.685 21 G N 1.304 110.296 108.800 0.320 0.000 2.550 21 G HA2 -0.410 3.403 3.960 -0.246 0.000 0.222 21 G HA3 -0.410 3.531 3.960 -0.033 0.000 0.222 21 G C -0.586 174.398 174.900 0.140 0.000 1.113 21 G CA 2.028 47.163 45.100 0.057 0.000 0.748 21 G HN -0.594 7.771 8.290 0.237 0.068 0.585 22 H N -2.781 116.416 119.070 0.212 0.000 3.680 22 H HA 0.083 4.787 4.556 0.137 -0.065 0.309 22 H C -0.955 174.631 175.328 0.430 0.000 1.026 22 H CA 2.031 58.210 56.048 0.219 0.000 1.225 22 H CB 1.128 30.968 29.762 0.131 0.000 1.818 22 H HN -0.366 8.223 8.280 0.571 0.034 1.081 23 C N -5.430 114.135 119.300 0.442 0.000 2.998 23 C HA 0.113 4.722 4.460 0.249 0.000 0.351 23 C C -1.700 173.394 174.990 0.174 0.000 1.169 23 C CA -0.586 58.606 59.018 0.291 0.000 1.116 23 C CB 1.848 29.759 27.740 0.284 0.000 1.392 23 C HN 0.139 8.616 8.230 0.411 0.000 0.511 24 E N 2.854 123.125 120.200 0.119 0.000 2.423 24 E HA 0.140 4.530 4.350 0.067 0.000 0.198 24 E C -1.001 175.613 176.600 0.023 0.000 1.038 24 E CA 1.127 57.569 56.400 0.070 0.000 1.011 24 E CB -0.181 29.558 29.700 0.066 0.000 1.118 24 E HN 0.617 9.045 8.360 0.113 0.000 0.451 25 M N -2.846 116.785 119.600 0.051 0.000 2.463 25 M HA 0.099 4.559 4.480 -0.034 0.000 0.201 25 M C 0.416 176.756 176.300 0.068 0.000 1.799 25 M CA 1.138 56.450 55.300 0.020 0.000 1.094 25 M CB 0.479 33.092 32.600 0.021 0.000 1.408 25 M HN -0.185 8.072 8.290 0.095 0.091 0.581 26 C N -0.430 118.939 119.300 0.116 0.000 2.522 26 C HA 0.069 4.608 4.460 0.131 0.000 0.280 26 C C 0.538 175.565 174.990 0.062 0.000 1.303 26 C CA -0.054 59.029 59.018 0.108 0.000 1.709 26 C CB 0.084 27.879 27.740 0.093 0.000 2.071 26 C HN 0.247 8.558 8.230 0.136 0.000 0.492 27 S N -1.138 114.618 115.700 0.094 0.000 3.624 27 S HA -0.281 4.419 4.470 0.150 -0.140 0.282 27 S C -1.313 173.359 174.600 0.120 0.000 1.228 27 S CA 0.501 58.768 58.200 0.112 0.000 0.782 27 S CB -1.653 61.590 63.200 0.071 0.000 0.953 27 S HN 0.117 8.504 8.310 0.127 0.000 0.637 28 L N -0.821 120.462 121.223 0.100 0.000 2.256 28 L HA 0.495 4.841 4.340 0.010 0.000 0.261 28 L C -2.326 174.514 176.870 -0.050 0.000 1.022 28 L CA -2.984 51.864 54.840 0.013 0.000 0.828 28 L CB 1.995 44.011 42.059 -0.072 0.000 1.374 28 L HN -0.795 7.511 8.230 0.127 0.000 0.436 29 P HA 0.165 4.177 4.420 -0.679 0.000 0.276 29 P C -1.064 176.074 177.300 -0.271 0.000 1.252 29 P CA -0.658 62.197 63.100 -0.409 0.000 0.802 29 P CB 1.134 32.600 31.700 -0.389 0.000 1.035 30 R N -2.047 118.196 120.500 -0.428 0.000 2.316 30 R HA -0.134 3.741 4.340 -0.775 0.000 0.202 30 R C -0.213 175.854 176.300 -0.388 0.000 1.029 30 R CA 1.732 57.429 56.100 -0.672 0.000 1.018 30 R CB 0.410 30.076 30.300 -1.057 0.000 0.888 30 R HN 0.388 8.394 8.270 -0.441 0.000 0.471 31 T N 0.000 114.395 114.554 -0.266 0.000 3.816 31 T HA 0.000 4.263 4.350 -0.145 0.000 0.228 31 T CA 0.000 61.997 62.100 -0.172 0.000 1.349 31 T CB 0.000 68.770 68.868 -0.163 0.000 0.612 31 T HN 0.000 7.999 8.240 -0.278 0.074 0.658