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 1ept_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTCAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 5.399 125.315 119.914 0.004 0.000 2.465 17 V HA 0.316 nan 4.120 nan 0.000 0.279 17 V C 0.453 176.557 176.094 0.018 0.000 1.045 17 V CA 0.153 62.459 62.300 0.011 0.000 0.938 17 V CB 0.279 32.111 31.823 0.015 0.000 0.986 17 V HN 0.466 8.661 8.190 0.008 0.000 0.467 18 G N 7.110 115.924 108.800 0.023 0.000 2.160 18 G HA2 -0.263 nan 3.960 nan 0.000 0.251 18 G HA3 -0.263 nan 3.960 nan 0.000 0.251 18 G C -0.337 174.600 174.900 0.062 0.000 1.008 18 G CA -0.288 44.835 45.100 0.039 0.000 0.724 18 G HN 0.416 8.717 8.290 0.019 0.000 0.514 19 G N -1.167 107.661 108.800 0.047 0.000 2.671 19 G HA2 0.182 nan 3.960 nan 0.000 0.275 19 G HA3 0.182 nan 3.960 nan 0.000 0.275 19 G C -2.098 172.879 174.900 0.129 0.000 1.368 19 G CA -0.627 44.510 45.100 0.062 0.000 1.044 19 G HN -0.096 8.173 8.290 0.021 0.033 0.543 20 Y N -3.852 116.446 120.300 -0.004 0.000 2.633 20 Y HA 0.367 nan 4.550 nan 0.000 0.339 20 Y C -0.370 175.522 175.900 -0.013 0.000 1.045 20 Y CA -2.372 55.724 58.100 -0.007 0.000 1.098 20 Y CB 0.412 38.869 38.460 -0.005 0.000 1.296 20 Y HN -0.390 7.659 8.280 -0.385 0.000 0.494 21 T N 3.169 117.764 114.554 0.070 0.000 2.779 21 T HA 0.089 nan 4.350 nan 0.000 0.296 21 T C -0.025 174.678 174.700 0.006 0.000 0.938 21 T CA -0.296 61.793 62.100 -0.018 0.000 1.119 21 T CB -0.423 68.456 68.868 0.019 0.000 0.891 21 T HN -0.075 8.255 8.240 0.149 0.000 0.526 22 C N 4.480 123.711 119.300 -0.116 0.000 2.679 22 C HA -0.022 nan 4.460 nan 0.000 0.417 22 C C 0.711 175.711 174.990 0.017 0.000 1.302 22 C CA -1.091 57.892 59.018 -0.057 0.000 1.973 22 C CB 0.134 27.800 27.740 -0.122 0.000 2.715 22 C HN 0.339 8.469 8.230 -0.167 0.000 0.628 23 A N 3.316 126.172 122.820 0.059 0.000 2.566 23 A HA -0.107 nan 4.320 nan 0.000 0.245 23 A C 0.234 177.813 177.584 -0.008 0.000 1.056 23 A CA 0.423 52.478 52.037 0.030 0.000 0.757 23 A CB 0.506 19.529 19.000 0.037 0.000 0.979 23 A HN 0.254 8.475 8.150 0.118 0.000 0.508 24 A N 2.474 125.286 122.820 -0.013 0.000 2.573 24 A HA -0.275 nan 4.320 nan 0.000 0.250 24 A C -0.508 177.055 177.584 -0.035 0.000 1.049 24 A CA 1.256 53.276 52.037 -0.028 0.000 0.767 24 A CB -0.668 18.319 19.000 -0.021 0.000 0.965 24 A HN 0.543 8.691 8.150 -0.004 0.000 0.514 25 N N -0.537 118.130 118.700 -0.055 0.000 2.828 25 N HA -0.413 nan 4.740 nan 0.000 0.248 25 N C -0.711 174.759 175.510 -0.067 0.000 1.044 25 N CA 0.930 53.942 53.050 -0.063 0.000 0.851 25 N CB -0.637 37.825 38.487 -0.043 0.000 1.136 25 N HN 0.615 8.955 8.380 -0.066 0.000 0.572 26 S N 1.000 116.662 115.700 -0.062 0.000 2.614 26 S HA 0.065 nan 4.470 nan 0.000 0.265 26 S C 0.224 174.734 174.600 -0.150 0.000 1.303 26 S CA 0.317 58.478 58.200 -0.064 0.000 1.000 26 S CB 1.234 64.421 63.200 -0.021 0.000 0.935 26 S HN -0.239 7.856 8.310 -0.052 0.184 0.551 27 I N -3.538 116.897 120.570 -0.226 0.000 6.480 27 I HA -0.174 nan 4.170 nan 0.000 0.126 27 I C -0.590 175.174 176.117 -0.588 0.000 1.824 27 I CA -0.636 60.317 61.300 -0.577 0.000 2.046 27 I CB -2.626 35.088 38.000 -0.476 0.000 3.493 27 I HN 0.529 8.653 8.210 -0.143 0.000 0.172 28 P HA -0.148 nan 4.420 nan 0.000 0.225 28 P C 0.057 177.268 177.300 -0.147 0.000 1.148 28 P CA 1.922 64.915 63.100 -0.179 0.000 0.779 28 P CB -0.348 31.324 31.700 -0.048 0.000 0.780 29 Y N -6.191 114.110 120.300 0.001 0.000 2.544 29 Y HA 0.157 nan 4.550 nan 0.000 0.286 29 Y C -0.514 175.386 175.900 -0.001 0.000 1.141 29 Y CA -2.373 55.730 58.100 0.004 0.000 1.299 29 Y CB -1.339 37.125 38.460 0.008 0.000 1.030 29 Y HN -0.477 7.308 8.280 -0.751 0.044 0.543 30 Q N 1.546 121.196 119.800 -0.250 0.000 2.313 30 Q HA 0.057 nan 4.340 nan 0.000 0.266 30 Q C -0.270 175.701 176.000 -0.048 0.000 0.989 30 Q CA 0.347 56.085 55.803 -0.108 0.000 0.890 30 Q CB 0.692 29.303 28.738 -0.212 0.000 1.200 30 Q HN -0.637 7.169 8.270 -0.487 0.172 0.396 31 V N 1.681 121.591 119.914 -0.006 0.000 2.960 31 V HA 0.514 nan 4.120 nan 0.000 0.315 31 V C -1.651 174.433 176.094 -0.017 0.000 1.087 31 V CA -2.897 59.393 62.300 -0.016 0.000 0.982 31 V CB 3.121 34.940 31.823 -0.007 0.000 1.039 31 V HN 0.446 8.648 8.190 0.020 0.000 0.437 32 S N 0.530 116.223 115.700 -0.012 0.000 2.437 32 S HA 0.430 nan 4.470 nan 0.000 0.305 32 S C -0.175 174.365 174.600 -0.100 0.000 1.109 32 S CA -1.055 57.163 58.200 0.030 0.000 1.099 32 S CB 0.583 63.852 63.200 0.116 0.000 1.004 32 S HN 0.028 8.327 8.310 -0.019 0.000 0.475 33 L N 6.746 127.773 121.223 -0.327 0.000 2.276 33 L HA 0.244 nan 4.340 nan 0.000 0.286 33 L C -1.581 174.969 176.870 -0.533 0.000 1.061 33 L CA -0.596 53.953 54.840 -0.485 0.000 0.807 33 L CB 0.584 42.140 42.059 -0.839 0.000 1.177 33 L HN 0.615 8.596 8.230 -0.416 0.000 0.429 38 G N 3.119 111.947 108.800 0.048 0.000 2.299 38 G HA2 -0.292 nan 3.960 nan 0.000 0.237 38 G HA3 -0.292 nan 3.960 nan 0.000 0.237 38 G C -1.655 173.279 174.900 0.056 0.000 1.027 38 G CA 0.167 45.286 45.100 0.032 0.000 0.619 38 G HN 0.021 8.566 8.290 0.060 -0.219 0.513 39 S N -2.399 113.360 115.700 0.098 0.000 2.587 39 S HA 0.052 nan 4.470 nan 0.000 0.269 39 S C -2.267 172.449 174.600 0.193 0.000 1.154 39 S CA -1.383 56.891 58.200 0.123 0.000 0.824 39 S CB 1.975 65.236 63.200 0.101 0.000 1.118 39 S HN -0.402 7.879 8.310 0.120 0.101 0.462 40 H N 2.100 121.216 119.070 0.077 0.000 3.001 40 H HA -0.119 nan 4.556 nan 0.000 0.334 40 H C -1.132 174.275 175.328 0.131 0.000 1.034 40 H CA 1.664 57.731 56.048 0.033 0.000 1.420 40 H CB 0.339 30.088 29.762 -0.021 0.000 1.405 40 H HN 0.235 8.650 8.280 0.225 0.000 0.593 41 F N 2.413 121.970 119.950 -0.654 0.000 2.856 41 F HA 0.335 nan 4.527 nan 0.000 0.338 41 F C -1.261 174.246 175.800 -0.488 0.000 1.005 41 F CA -0.344 57.401 58.000 -0.425 0.000 1.155 41 F CB 1.560 40.439 39.000 -0.203 0.000 1.010 41 F HN -0.189 7.525 8.300 -0.977 0.000 0.587 42 c N 0.443 118.308 118.600 -1.226 0.000 3.311 42 c HA 0.305 nan 4.570 nan 0.000 0.325 42 c C -1.386 172.396 174.090 -0.512 0.000 1.352 42 c CA -0.220 55.719 56.329 -0.650 0.000 1.308 42 c CB 4.010 46.215 42.510 -0.508 0.000 1.619 42 c HN -0.740 6.444 8.230 -1.744 0.000 0.469 43 G N -0.810 107.890 108.800 -0.165 0.000 2.613 43 G HA2 0.707 nan 3.960 nan 0.000 0.303 43 G HA3 0.707 nan 3.960 nan 0.000 0.303 43 G C -2.042 172.807 174.900 -0.085 0.000 1.312 43 G CA -1.380 43.688 45.100 -0.052 0.000 1.036 43 G HN 0.465 8.684 8.290 -0.120 0.000 0.513 44 G N -3.977 104.808 108.800 -0.025 0.000 2.495 44 G HA2 0.510 nan 3.960 nan 0.000 0.294 44 G HA3 0.510 nan 3.960 nan 0.000 0.294 44 G C -2.938 171.996 174.900 0.056 0.000 1.397 44 G CA 0.476 45.577 45.100 0.002 0.000 0.790 44 G HN -0.545 7.744 8.290 -0.001 0.000 0.486 45 S N -1.277 114.471 115.700 0.079 0.000 2.536 45 S HA 0.787 nan 4.470 nan 0.000 0.287 45 S C -1.984 172.686 174.600 0.117 0.000 1.101 45 S CA -0.955 57.326 58.200 0.135 0.000 0.950 45 S CB 3.380 66.647 63.200 0.112 0.000 1.056 45 S HN 0.567 8.914 8.310 0.062 0.000 0.481 46 L N 6.011 127.321 121.223 0.146 0.000 2.261 46 L HA 0.430 nan 4.340 nan 0.000 0.289 46 L C -0.556 176.379 176.870 0.109 0.000 1.059 46 L CA -0.644 54.270 54.840 0.122 0.000 0.816 46 L CB 0.620 42.748 42.059 0.114 0.000 1.191 46 L HN 0.217 8.572 8.230 0.209 0.000 0.431 47 I N 3.530 124.162 120.570 0.105 0.000 4.035 47 I HA 0.265 nan 4.170 nan 0.000 0.321 47 I C -0.157 176.007 176.117 0.078 0.000 1.289 47 I CA 0.041 61.382 61.300 0.067 0.000 1.236 47 I CB 0.764 38.785 38.000 0.035 0.000 1.076 47 I HN 0.608 8.900 8.210 0.137 0.000 0.418 48 N N -0.024 118.757 118.700 0.135 0.000 2.934 48 N HA 0.228 nan 4.740 nan 0.000 0.253 48 N C -0.231 175.365 175.510 0.144 0.000 1.466 48 N CA -0.771 52.357 53.050 0.131 0.000 0.858 48 N CB 0.961 39.533 38.487 0.141 0.000 1.459 48 N HN -0.669 7.819 8.380 0.180 0.000 0.532 49 S N -2.169 113.597 115.700 0.111 0.000 2.440 49 S HA -0.283 nan 4.470 nan 0.000 0.240 49 S C 0.519 175.152 174.600 0.056 0.000 1.014 49 S CA 2.591 60.836 58.200 0.074 0.000 0.980 49 S CB -0.133 63.099 63.200 0.053 0.000 0.775 49 S HN 0.295 8.668 8.310 0.105 0.000 0.499 50 Q N -2.521 117.330 119.800 0.085 0.000 2.089 50 Q HA 0.178 nan 4.340 nan 0.000 0.248 50 Q C -1.431 174.437 176.000 -0.221 0.000 0.828 50 Q CA -0.724 55.037 55.803 -0.070 0.000 1.102 50 Q CB 0.855 29.498 28.738 -0.159 0.000 1.221 50 Q HN -0.238 8.446 8.270 0.182 -0.304 0.455 51 W N -0.280 121.027 121.300 0.012 0.000 2.900 51 W HA 0.134 nan 4.660 nan 0.000 0.336 51 W C -2.177 174.349 176.519 0.013 0.000 1.064 51 W CA -0.226 57.126 57.345 0.012 0.000 1.237 51 W CB 2.595 32.061 29.460 0.010 0.000 1.391 51 W HN -0.461 7.871 8.180 0.253 0.000 0.468 52 V N 4.446 124.514 119.914 0.256 0.000 2.459 52 V HA 0.622 nan 4.120 nan 0.000 0.295 52 V C -1.511 174.681 176.094 0.163 0.000 1.029 52 V CA -1.396 60.998 62.300 0.157 0.000 0.874 52 V CB 1.511 33.381 31.823 0.079 0.000 0.985 52 V HN 0.217 8.557 8.190 0.251 0.000 0.438 53 V N 8.253 128.235 119.914 0.113 0.000 2.472 53 V HA 0.534 nan 4.120 nan 0.000 0.290 53 V C -1.990 174.136 176.094 0.053 0.000 1.037 53 V CA -1.391 60.959 62.300 0.083 0.000 0.908 53 V CB 2.544 34.397 31.823 0.051 0.000 0.985 53 V HN 0.687 8.936 8.190 0.099 0.000 0.454 54 S N 6.533 122.259 115.700 0.043 0.000 3.144 54 S HA 0.237 nan 4.470 nan 0.000 0.325 54 S C -1.749 172.855 174.600 0.007 0.000 1.161 54 S CA -1.221 56.985 58.200 0.010 0.000 0.920 54 S CB 2.239 65.431 63.200 -0.013 0.000 1.340 54 S HN 0.262 8.607 8.310 0.058 0.000 0.681 55 A N 1.398 124.195 122.820 -0.038 0.000 2.292 55 A HA 0.368 nan 4.320 nan 0.000 0.319 55 A C 0.555 178.123 177.584 -0.026 0.000 1.206 55 A CA -1.209 50.798 52.037 -0.050 0.000 0.835 55 A CB 1.460 20.351 19.000 -0.181 0.000 1.164 55 A HN 0.261 8.365 8.150 -0.076 0.000 0.505 56 A N 4.752 127.605 122.820 0.054 0.000 1.978 56 A HA -0.321 nan 4.320 nan 0.000 0.220 56 A C 1.188 178.859 177.584 0.145 0.000 1.170 56 A CA 2.680 54.777 52.037 0.099 0.000 0.636 56 A CB -0.566 18.484 19.000 0.084 0.000 0.810 56 A HN 0.810 9.002 8.150 0.070 0.000 0.448 57 H N -5.026 114.104 119.070 0.100 0.000 2.545 57 H HA -0.075 nan 4.556 nan 0.000 0.282 57 H C 0.485 175.895 175.328 0.136 0.000 1.020 57 H CA 1.779 57.889 56.048 0.104 0.000 1.243 57 H CB -0.671 29.134 29.762 0.072 0.000 1.377 57 H HN 0.044 8.441 8.280 0.215 0.012 0.581 58 c N -0.657 117.850 118.600 -0.155 0.000 2.576 58 c HA 0.011 nan 4.570 nan 0.000 0.267 58 c C -0.429 173.758 174.090 0.162 0.000 1.364 58 c CA 0.105 56.439 56.329 0.008 0.000 1.723 58 c CB -1.758 40.725 42.510 -0.045 0.000 1.778 58 c HN 0.014 7.939 8.230 -0.204 0.183 0.572 59 Y N 3.038 123.370 120.300 0.053 0.000 2.969 59 Y HA -0.320 nan 4.550 nan 0.000 0.339 59 Y C -1.256 174.642 175.900 -0.005 0.000 1.272 59 Y CA 2.023 60.151 58.100 0.046 0.000 1.577 59 Y CB 0.033 38.513 38.460 0.034 0.000 1.234 59 Y HN -0.657 7.596 8.280 0.251 0.177 0.590 60 K N 0.000 119.839 120.400 -0.935 0.000 2.780 60 K HA 0.000 nan 4.320 nan 0.000 0.191 60 K CA 0.000 55.832 56.287 -0.758 0.000 0.838 60 K CB 0.000 32.124 32.500 -0.627 0.000 1.064 60 K HN 0.000 7.607 8.250 -1.071 0.000 0.543