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 3lo2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI AQGRLWAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.349 177.584 -0.392 0.000 1.274 1 A CA 0.000 51.885 52.037 -0.254 0.000 0.836 1 A CB 0.000 18.786 19.000 -0.357 0.000 0.831 2 c N -0.474 117.826 118.600 -0.499 0.000 2.399 2 c HA 0.921 5.480 4.570 -0.018 0.000 0.348 2 c C -0.975 172.658 174.090 -0.761 0.000 1.183 2 c CA -0.448 55.537 56.329 -0.574 0.000 2.023 2 c CB 0.303 42.460 42.510 -0.589 0.000 2.361 2 c HN 0.632 nan 8.230 nan 0.000 0.521 3 Y N -0.770 119.419 120.300 -0.184 0.000 2.504 3 Y HA 0.409 4.953 4.550 -0.009 0.000 0.344 3 Y C -0.078 175.855 175.900 0.054 0.000 1.023 3 Y CA -0.733 57.355 58.100 -0.020 0.000 1.020 3 Y CB 0.896 39.359 38.460 0.004 0.000 1.282 3 Y HN 0.619 nan 8.280 nan 0.000 0.454 4 c N 3.803 122.578 118.600 0.293 0.000 2.499 4 c HA 0.611 5.170 4.570 -0.018 0.000 0.386 4 c C 0.194 174.566 174.090 0.471 0.000 1.293 4 c CA -0.673 55.837 56.329 0.302 0.000 1.884 4 c CB -0.930 41.545 42.510 -0.059 0.000 2.509 4 c HN 0.707 nan 8.230 nan 0.000 0.566 5 R N 2.912 123.730 120.500 0.530 0.000 2.744 5 R HA 0.744 5.074 4.340 -0.018 0.000 0.279 5 R C -1.343 175.132 176.300 0.293 0.000 0.977 5 R CA -0.622 55.728 56.100 0.417 0.000 0.906 5 R CB 1.914 32.337 30.300 0.206 0.000 1.197 5 R HN 0.612 nan 8.270 nan 0.000 0.463 6 I N 2.955 123.559 120.570 0.057 0.000 2.465 6 I HA 0.308 4.467 4.170 -0.018 0.000 0.291 6 I C -1.325 174.739 176.117 -0.088 0.000 1.014 6 I CA -1.580 59.628 61.300 -0.153 0.000 1.093 6 I CB 2.562 40.262 38.000 -0.500 0.000 1.267 6 I HN 0.579 nan 8.210 nan 0.000 0.431 7 P HA 0.456 nan 4.420 nan 0.000 0.275 7 P C -0.355 176.937 177.300 -0.012 0.000 1.310 7 P CA 0.159 63.221 63.100 -0.063 0.000 0.904 7 P CB 1.083 32.747 31.700 -0.060 0.000 1.381 8 A N -0.885 121.942 122.820 0.012 0.000 2.566 8 A HA 0.509 4.818 4.320 -0.018 0.000 0.290 8 A C -0.727 176.880 177.584 0.038 0.000 1.071 8 A CA -0.566 51.488 52.037 0.027 0.000 0.658 8 A CB 0.402 19.407 19.000 0.008 0.000 1.285 8 A HN 0.087 nan 8.150 nan 0.000 0.427 9 c N 0.419 119.041 118.600 0.037 0.000 2.649 9 c HA 0.557 5.117 4.570 -0.018 0.000 0.377 9 c C 0.827 174.925 174.090 0.012 0.000 1.321 9 c CA 0.228 56.576 56.329 0.032 0.000 2.368 9 c CB -0.633 41.889 42.510 0.021 0.000 2.597 9 c HN 0.786 nan 8.230 nan 0.000 0.678 10 I N 0.397 120.971 120.570 0.007 0.000 2.793 10 I HA 0.723 4.883 4.170 -0.018 0.000 0.313 10 I C 0.409 176.524 176.117 -0.003 0.000 0.998 10 I CA -0.544 60.753 61.300 -0.005 0.000 1.140 10 I CB 0.816 38.806 38.000 -0.018 0.000 1.327 10 I HN 0.704 nan 8.210 nan 0.000 0.491 11 A N 3.295 126.112 122.820 -0.006 0.000 2.565 11 A HA 0.418 4.728 4.320 -0.018 0.000 0.237 11 A C 1.332 178.917 177.584 0.001 0.000 1.053 11 A CA 0.611 52.646 52.037 -0.004 0.000 0.755 11 A CB -1.021 17.976 19.000 -0.005 0.000 0.980 11 A HN 2.060 nan 8.150 nan 0.000 0.506 12 G N 1.513 110.316 108.800 0.005 0.000 2.194 12 G HA2 -0.161 3.788 3.960 -0.018 0.000 0.236 12 G HA3 -0.161 3.788 3.960 -0.018 0.000 0.236 12 G C -0.063 174.852 174.900 0.025 0.000 0.987 12 G CA 0.469 45.577 45.100 0.014 0.000 0.635 12 G HN 0.900 nan 8.290 nan 0.000 0.520 13 E N -0.717 119.495 120.200 0.021 0.000 2.359 13 E HA 0.709 5.049 4.350 -0.018 0.000 0.266 13 E C -0.234 176.366 176.600 -0.001 0.000 0.920 13 E CA -1.043 55.376 56.400 0.032 0.000 0.788 13 E CB 1.987 31.712 29.700 0.042 0.000 1.279 13 E HN 0.235 nan 8.360 nan 0.000 0.438 14 R N 1.061 121.553 120.500 -0.012 0.000 2.670 14 R HA 0.346 4.675 4.340 -0.018 0.000 0.289 14 R C -0.815 175.369 176.300 -0.194 0.000 0.965 14 R CA -0.780 55.228 56.100 -0.152 0.000 0.899 14 R CB 1.504 31.622 30.300 -0.304 0.000 1.173 14 R HN 0.403 nan 8.270 nan 0.000 0.456 15 R N 3.338 123.721 120.500 -0.196 0.000 2.296 15 R HA 0.065 4.395 4.340 -0.018 0.000 0.323 15 R C -0.531 175.646 176.300 -0.205 0.000 1.067 15 R CA 0.267 56.305 56.100 -0.103 0.000 0.946 15 R CB 0.404 30.688 30.300 -0.028 0.000 0.991 15 R HN 0.677 nan 8.270 nan 0.000 0.448 16 Y N 2.845 123.199 120.300 0.090 0.000 2.458 16 Y HA 0.337 4.880 4.550 -0.012 0.000 0.256 16 Y C 1.188 177.242 175.900 0.256 0.000 1.159 16 Y CA 0.664 58.867 58.100 0.171 0.000 1.261 16 Y CB 1.556 40.137 38.460 0.202 0.000 1.119 16 Y HN 0.870 nan 8.280 nan 0.000 0.524 17 G N -1.177 107.854 108.800 0.386 0.000 2.399 17 G HA2 0.352 4.302 3.960 -0.018 0.000 0.256 17 G HA3 0.352 4.302 3.960 -0.018 0.000 0.256 17 G C -1.291 173.774 174.900 0.274 0.000 1.236 17 G CA -0.686 44.587 45.100 0.288 0.000 0.914 17 G HN -0.202 nan 8.290 nan 0.000 0.482 18 T N -0.543 114.127 114.554 0.193 0.000 2.933 18 T HA 0.588 4.927 4.350 -0.018 0.000 0.305 18 T C -0.719 174.058 174.700 0.128 0.000 1.092 18 T CA -0.243 61.966 62.100 0.182 0.000 1.008 18 T CB 1.374 70.318 68.868 0.126 0.000 1.102 18 T HN 0.876 nan 8.240 nan 0.000 0.469 19 c N 2.513 121.226 118.600 0.189 0.000 2.454 19 c HA 0.753 5.313 4.570 -0.018 0.000 0.336 19 c C -0.138 174.053 174.090 0.168 0.000 1.189 19 c CA -0.994 55.374 56.329 0.065 0.000 1.877 19 c CB 0.134 42.593 42.510 -0.084 0.000 2.348 19 c HN 0.794 nan 8.230 nan 0.000 0.508 20 I N 2.345 122.952 120.570 0.061 0.000 2.410 20 I HA 0.661 4.821 4.170 -0.018 0.000 0.286 20 I C 0.071 176.225 176.117 0.061 0.000 1.009 20 I CA 0.107 61.491 61.300 0.141 0.000 1.111 20 I CB 1.165 39.212 38.000 0.078 0.000 1.262 20 I HN 0.869 nan 8.210 nan 0.000 0.443 21 A N 4.429 127.376 122.820 0.211 0.000 2.594 21 A HA 0.534 4.844 4.320 -0.018 0.000 0.296 21 A C -0.341 177.461 177.584 0.363 0.000 1.061 21 A CA -0.412 51.703 52.037 0.131 0.000 0.689 21 A CB 1.515 20.381 19.000 -0.224 0.000 1.280 21 A HN 0.754 nan 8.150 nan 0.000 0.406 22 Q N 0.344 120.271 119.800 0.211 0.000 2.457 22 Q HA -0.239 4.090 4.340 -0.018 0.000 0.283 22 Q C 1.063 177.164 176.000 0.169 0.000 1.234 22 Q CA 1.664 57.587 55.803 0.200 0.000 0.877 22 Q CB -1.906 26.994 28.738 0.271 0.000 1.250 22 Q HN 2.667 nan 8.270 nan 0.000 0.481 23 G N -0.439 108.447 108.800 0.143 0.000 2.168 23 G HA2 -0.333 3.616 3.960 -0.018 0.000 0.257 23 G HA3 -0.333 3.616 3.960 -0.018 0.000 0.257 23 G C -0.067 174.891 174.900 0.096 0.000 0.997 23 G CA 0.684 45.843 45.100 0.099 0.000 0.708 23 G HN 0.205 nan 8.290 nan 0.000 0.520 24 R N -1.123 119.476 120.500 0.165 0.000 2.837 24 R HA 0.696 5.026 4.340 -0.018 0.000 0.271 24 R C -0.087 176.317 176.300 0.174 0.000 0.993 24 R CA -0.961 55.178 56.100 0.066 0.000 0.931 24 R CB 1.196 31.417 30.300 -0.131 0.000 1.206 24 R HN 0.165 nan 8.270 nan 0.000 0.474 25 L N 1.306 122.559 121.223 0.050 0.000 2.325 25 L HA 0.505 4.834 4.340 -0.018 0.000 0.279 25 L C -0.865 176.051 176.870 0.076 0.000 1.054 25 L CA -0.457 54.481 54.840 0.163 0.000 0.804 25 L CB 0.784 42.894 42.059 0.085 0.000 1.200 25 L HN 0.376 nan 8.230 nan 0.000 0.436 26 W N 1.065 122.399 121.300 0.057 0.000 2.950 26 W HA 0.704 5.360 4.660 -0.008 0.000 0.340 26 W C -0.340 176.239 176.519 0.099 0.000 1.139 26 W CA -0.847 56.544 57.345 0.076 0.000 1.188 26 W CB 1.523 31.040 29.460 0.095 0.000 1.426 26 W HN 0.417 nan 8.180 nan 0.000 0.531 27 A N 2.270 125.285 122.820 0.325 0.000 2.363 27 A HA 0.568 4.878 4.320 -0.018 0.000 0.270 27 A C -1.409 176.378 177.584 0.339 0.000 1.121 27 A CA -0.284 51.910 52.037 0.262 0.000 0.800 27 A CB 0.094 19.192 19.000 0.163 0.000 1.052 27 A HN 0.545 nan 8.150 nan 0.000 0.493 28 F N 2.831 122.877 119.950 0.159 0.000 2.405 28 F HA 0.544 5.056 4.527 -0.025 0.000 0.355 28 F C -0.451 175.457 175.800 0.179 0.000 1.121 28 F CA -1.075 57.015 58.000 0.150 0.000 1.112 28 F CB 0.812 39.880 39.000 0.113 0.000 1.126 28 F HN 0.519 nan 8.300 nan 0.000 0.481 29 c N 5.375 123.768 118.600 -0.346 0.000 2.482 29 c HA 0.751 5.310 4.570 -0.018 0.000 0.317 29 c C -0.525 173.425 174.090 -0.233 0.000 1.197 29 c CA -0.963 55.277 56.329 -0.148 0.000 1.432 29 c CB -0.067 42.458 42.510 0.025 0.000 2.062 29 c HN 0.990 nan 8.230 nan 0.000 0.471 30 c N 0.000 118.584 118.600 -0.027 0.000 2.653 30 c HA 0.000 4.559 4.570 -0.018 0.000 0.325 30 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 30 c CB 0.000 42.428 42.510 -0.136 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568