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 2rps_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVQILRcPDG MQMLRSGQcV ATTEPPFDPD SY 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 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 V N 4.649 124.562 119.914 -0.001 0.000 2.313 2 V HA 0.121 4.240 4.120 -0.001 0.000 0.252 2 V C -0.960 175.133 176.094 -0.001 0.000 1.112 2 V CA 0.271 62.570 62.300 -0.001 0.000 0.984 2 V CB -1.362 30.460 31.823 -0.001 0.000 1.157 2 V HN -0.176 8.013 8.190 -0.001 0.000 0.493 3 Q N 6.436 126.235 119.800 -0.001 0.000 2.687 3 Q HA 0.187 4.526 4.340 -0.001 0.000 0.295 3 Q C -0.972 175.027 176.000 -0.002 0.000 0.920 3 Q CA -0.816 54.986 55.803 -0.001 0.000 0.766 3 Q CB 2.281 31.018 28.738 -0.001 0.000 1.467 3 Q HN 0.050 8.319 8.270 -0.001 0.000 0.415 4 I N -0.683 119.886 120.570 -0.002 0.000 2.500 4 I HA -0.191 3.978 4.170 -0.002 0.000 0.252 4 I C 0.140 176.255 176.117 -0.002 0.000 1.142 4 I CA 1.423 62.721 61.300 -0.002 0.000 1.451 4 I CB 0.253 38.252 38.000 -0.002 0.000 1.093 4 I HN 0.310 8.519 8.210 -0.002 0.000 0.430 5 L N -0.130 121.092 121.223 -0.002 0.000 1.960 5 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 5 L C -0.619 176.250 176.870 -0.002 0.000 1.090 5 L CA 1.331 56.169 54.840 -0.002 0.000 0.759 5 L CB -0.222 41.835 42.059 -0.002 0.000 0.892 5 L HN -0.607 7.622 8.230 -0.002 0.000 0.436 6 R N -1.429 119.070 120.500 -0.002 0.000 1.324 6 R HA -0.268 4.071 4.340 -0.002 0.000 0.410 6 R C -1.574 174.724 176.300 -0.003 0.000 1.331 6 R CA 0.274 56.373 56.100 -0.002 0.000 1.209 6 R CB -0.652 29.646 30.300 -0.002 0.000 3.484 6 R HN -0.072 8.197 8.270 -0.002 0.000 0.489 7 c N 7.062 125.661 118.600 -0.002 0.000 3.169 7 c HA 0.264 4.832 4.570 -0.003 0.000 0.232 7 c C -1.700 172.389 174.090 -0.003 0.000 1.316 7 c CA -2.331 53.996 56.329 -0.003 0.000 1.545 7 c CB -1.409 41.099 42.510 -0.003 0.000 1.785 7 c HN 0.324 8.553 8.230 -0.002 0.000 0.454 8 P HA -0.049 4.370 4.420 -0.002 0.000 0.293 8 P C -1.247 176.051 177.300 -0.002 0.000 1.285 8 P CA -0.666 62.433 63.100 -0.002 0.000 0.775 8 P CB 0.453 32.152 31.700 -0.002 0.000 1.351 9 D N -0.887 119.512 120.400 -0.002 0.000 2.472 9 D HA -0.250 4.389 4.640 -0.002 0.000 0.248 9 D C 0.893 177.191 176.300 -0.003 0.000 1.174 9 D CA 2.057 56.056 54.000 -0.002 0.000 0.883 9 D CB -0.375 40.424 40.800 -0.001 0.000 1.149 9 D HN 0.083 8.452 8.370 -0.002 0.000 0.488 10 G N 2.062 110.860 108.800 -0.003 0.000 2.352 10 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.204 10 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.204 10 G C -0.770 174.127 174.900 -0.006 0.000 1.004 10 G CA -0.264 44.833 45.100 -0.005 0.000 0.648 10 G HN 0.071 8.359 8.290 -0.003 0.000 0.491 11 M N 2.150 121.747 119.600 -0.005 0.000 2.055 11 M HA 0.076 4.553 4.480 -0.006 0.000 0.347 11 M C -1.638 174.660 176.300 -0.004 0.000 1.123 11 M CA -0.386 54.911 55.300 -0.005 0.000 1.035 11 M CB 0.023 32.621 32.600 -0.004 0.000 1.484 11 M HN -0.437 7.784 8.290 -0.004 0.066 0.428 12 Q N 5.168 124.966 119.800 -0.004 0.000 2.294 12 Q HA 0.206 4.545 4.340 -0.002 0.000 0.257 12 Q C -1.639 174.360 176.000 -0.003 0.000 0.955 12 Q CA -0.786 55.015 55.803 -0.003 0.000 0.936 12 Q CB 2.211 30.947 28.738 -0.002 0.000 1.188 12 Q HN 0.013 8.281 8.270 -0.004 0.000 0.420 13 M N 5.435 125.033 119.600 -0.002 0.000 2.249 13 M HA 0.141 4.753 4.480 -0.002 -0.133 0.351 13 M C -0.890 175.409 176.300 -0.002 0.000 1.180 13 M CA 0.233 55.532 55.300 -0.002 0.000 1.127 13 M CB 1.542 34.141 32.600 -0.002 0.000 1.546 13 M HN 0.430 8.719 8.290 -0.002 0.000 0.461 14 L N 5.363 126.585 121.223 -0.002 0.000 2.358 14 L HA 0.412 4.751 4.340 -0.001 0.000 0.268 14 L C 0.835 177.705 176.870 -0.001 0.000 1.032 14 L CA -1.688 53.151 54.840 -0.001 0.000 0.805 14 L CB 2.220 44.278 42.059 -0.002 0.000 1.253 14 L HN 0.304 8.533 8.230 -0.002 0.000 0.452 15 R N -1.582 118.917 120.500 -0.001 0.000 2.127 15 R HA -0.290 4.050 4.340 -0.001 0.000 0.238 15 R C 0.769 177.069 176.300 -0.001 0.000 1.134 15 R CA 2.235 58.334 56.100 -0.001 0.000 0.975 15 R CB -0.263 30.037 30.300 -0.001 0.000 0.865 15 R HN 0.398 8.668 8.270 -0.001 0.000 0.447 16 S N -1.752 113.947 115.700 -0.001 0.000 2.406 16 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 16 S C 0.345 174.945 174.600 -0.001 0.000 1.020 16 S CA 0.842 59.041 58.200 -0.001 0.000 0.965 16 S CB 0.125 63.324 63.200 -0.001 0.000 0.798 16 S HN -0.371 7.914 8.310 -0.001 0.024 0.488 17 G N -1.043 107.756 108.800 -0.001 0.000 2.545 17 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.195 17 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.195 17 G C -0.999 173.900 174.900 -0.002 0.000 1.009 17 G CA -0.514 44.585 45.100 -0.002 0.000 0.703 17 G HN -0.760 7.408 8.290 -0.001 0.122 0.479 18 Q N 0.600 120.399 119.800 -0.002 0.000 2.395 18 Q HA -0.028 4.311 4.340 -0.003 0.000 0.271 18 Q C -1.073 174.926 176.000 -0.003 0.000 1.026 18 Q CA 0.371 56.172 55.803 -0.003 0.000 0.900 18 Q CB 1.246 29.982 28.738 -0.003 0.000 1.266 18 Q HN -0.222 8.047 8.270 -0.002 0.000 0.430 19 c N 3.542 122.140 118.600 -0.003 0.000 2.251 19 c HA 0.344 5.048 4.570 -0.003 -0.136 0.323 19 c C 0.358 174.446 174.090 -0.005 0.000 1.241 19 c CA -1.138 55.189 56.329 -0.004 0.000 1.601 19 c CB -0.188 42.320 42.510 -0.004 0.000 2.251 19 c HN 0.393 8.621 8.230 -0.003 0.000 0.488 20 V N 9.641 129.552 119.914 -0.005 0.000 2.339 20 V HA 0.102 4.219 4.120 -0.006 0.000 0.261 20 V C -1.049 175.041 176.094 -0.007 0.000 1.058 20 V CA -0.282 62.015 62.300 -0.006 0.000 0.897 20 V CB 0.186 32.006 31.823 -0.005 0.000 1.052 20 V HN 0.990 9.178 8.190 -0.004 0.000 0.480 21 A N 8.504 131.319 122.820 -0.008 0.000 2.386 21 A HA 0.066 4.511 4.320 -0.008 -0.130 0.248 21 A C 0.175 177.752 177.584 -0.012 0.000 1.082 21 A CA -0.658 51.373 52.037 -0.009 0.000 0.789 21 A CB 0.908 19.902 19.000 -0.010 0.000 1.025 21 A HN 0.477 8.623 8.150 -0.008 0.000 0.490 22 T N 1.570 116.117 114.554 -0.013 0.000 3.826 22 T HA -0.176 4.165 4.350 -0.015 0.000 0.239 22 T C -0.133 174.554 174.700 -0.022 0.000 1.007 22 T CA 1.623 63.713 62.100 -0.016 0.000 1.171 22 T CB -1.731 67.129 68.868 -0.015 0.000 1.153 22 T HN 0.134 8.368 8.240 -0.011 0.000 0.854 23 T N 5.879 120.419 114.554 -0.023 0.000 3.442 23 T HA 0.173 4.503 4.350 -0.033 0.000 0.295 23 T C 0.016 174.697 174.700 -0.032 0.000 1.007 23 T CA -0.673 61.410 62.100 -0.028 0.000 0.962 23 T CB 0.543 69.398 68.868 -0.022 0.000 1.187 23 T HN -0.034 8.169 8.240 -0.019 0.026 0.490 24 E N 2.733 122.913 120.200 -0.033 0.000 2.366 24 E HA 0.230 4.564 4.350 -0.028 0.000 0.266 24 E C -1.872 174.697 176.600 -0.052 0.000 1.051 24 E CA -1.547 54.833 56.400 -0.034 0.000 0.884 24 E CB 0.393 30.078 29.700 -0.026 0.000 1.006 24 E HN -0.014 8.327 8.360 -0.031 0.000 0.417 25 P HA 0.260 4.633 4.420 -0.079 0.000 0.275 25 P C -1.887 175.359 177.300 -0.090 0.000 1.276 25 P CA -1.173 61.888 63.100 -0.066 0.000 0.782 25 P CB -0.475 31.200 31.700 -0.043 0.000 0.851 26 P HA 0.059 4.367 4.420 -0.186 0.000 0.286 26 P C -0.745 176.404 177.300 -0.252 0.000 1.293 26 P CA -0.955 61.971 63.100 -0.291 0.000 0.770 26 P CB 0.633 32.005 31.700 -0.547 0.000 1.206 27 F N -3.210 116.732 119.950 -0.014 0.000 2.557 27 F HA -0.141 4.376 4.527 -0.017 0.000 0.384 27 F C -0.649 175.138 175.800 -0.023 0.000 1.057 27 F CA -0.462 57.528 58.000 -0.018 0.000 1.169 27 F CB -0.832 38.157 39.000 -0.018 0.000 1.070 27 F HN -0.312 7.580 8.300 -0.680 0.000 0.554 28 D N 5.425 125.890 120.400 0.109 0.000 2.402 28 D HA 0.001 4.638 4.640 -0.006 0.000 0.268 28 D C -0.816 175.545 176.300 0.102 0.000 1.294 28 D CA -0.404 53.627 54.000 0.052 0.000 0.945 28 D CB 0.063 40.879 40.800 0.027 0.000 1.112 28 D HN 0.122 8.554 8.370 0.104 0.000 0.517 29 P HA 0.023 4.548 4.420 0.176 0.000 0.276 29 P C -1.336 175.963 177.300 -0.002 0.000 1.264 29 P CA -0.004 63.150 63.100 0.089 0.000 0.815 29 P CB 0.784 32.513 31.700 0.048 0.000 1.121 30 D N -3.854 116.506 120.400 -0.067 0.000 2.785 30 D HA 0.139 4.686 4.640 -0.155 0.000 0.324 30 D C -0.275 175.841 176.300 -0.307 0.000 1.523 30 D CA -0.070 53.813 54.000 -0.195 0.000 0.789 30 D CB -0.223 40.424 40.800 -0.255 0.000 1.171 30 D HN -0.063 8.281 8.370 -0.044 0.000 0.447 31 S N -0.838 114.782 115.700 -0.134 0.000 4.157 31 S HA -0.364 4.106 4.470 0.000 0.000 0.521 31 S C -0.872 173.722 174.600 -0.011 0.000 1.858 31 S CA 2.411 60.580 58.200 -0.053 0.000 4.242 31 S CB -0.605 62.598 63.200 0.004 0.000 0.300 31 S HN 0.023 8.290 8.310 -0.072 0.000 0.454 32 Y N 0.000 120.311 120.300 0.019 0.000 0.000 32 Y HA 0.000 4.559 4.550 0.015 0.000 0.000 32 Y CA 0.000 58.109 58.100 0.015 0.000 0.000 32 Y CB 0.000 38.466 38.460 0.010 0.000 0.000 32 Y HN 0.000 7.940 8.280 -0.530 0.022 0.000