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 2l0j_1_B DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IIGILHLILW ILDRLFFKSI YRFFEHGLKR G 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 22 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 22 S C 0.000 174.599 174.600 -0.002 0.000 1.055 22 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 22 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 23 S N 2.535 118.234 115.700 -0.002 0.000 2.794 23 S HA 0.243 4.712 4.470 -0.002 0.000 0.244 23 S C -0.842 173.757 174.600 -0.002 0.000 1.045 23 S CA -0.200 57.999 58.200 -0.002 0.000 1.114 23 S CB 1.130 64.329 63.200 -0.002 0.000 1.085 23 S HN -0.275 8.034 8.310 -0.002 0.000 0.488 24 D N 3.976 124.375 120.400 -0.002 0.000 2.116 24 D HA -0.189 4.450 4.640 -0.002 0.000 0.193 24 D C -0.222 176.077 176.300 -0.001 0.000 0.998 24 D CA 4.079 58.078 54.000 -0.002 0.000 0.836 24 D CB -1.637 39.163 40.800 -0.001 0.000 0.951 24 D HN 0.336 8.705 8.370 -0.002 0.000 0.449 25 P HA -0.134 4.285 4.420 -0.001 0.000 0.217 25 P C 1.214 178.513 177.300 -0.001 0.000 1.150 25 P CA 2.262 65.362 63.100 -0.001 0.000 0.832 25 P CB -0.280 31.419 31.700 -0.000 0.000 0.787 26 L N -1.806 119.416 121.223 -0.001 0.000 2.027 26 L HA -0.214 4.125 4.340 -0.001 0.000 0.206 26 L C 1.657 178.526 176.870 -0.002 0.000 1.074 26 L CA 3.102 57.941 54.840 -0.001 0.000 0.745 26 L CB -0.321 41.737 42.059 -0.002 0.000 0.898 26 L HN -0.631 7.599 8.230 -0.001 0.000 0.433 27 V N -0.788 119.124 119.914 -0.003 0.000 2.343 27 V HA -0.473 3.644 4.120 -0.004 0.000 0.247 27 V C 2.320 178.413 176.094 -0.002 0.000 1.051 27 V CA 4.387 66.685 62.300 -0.003 0.000 1.036 27 V CB -1.032 30.789 31.823 -0.003 0.000 0.654 27 V HN -0.680 7.508 8.190 -0.002 0.000 0.451 28 V N 1.177 121.090 119.914 -0.001 0.000 2.295 28 V HA -0.496 3.624 4.120 -0.000 0.000 0.246 28 V C 1.584 177.678 176.094 0.001 0.000 1.049 28 V CA 4.677 66.977 62.300 -0.000 0.000 1.024 28 V CB -0.981 30.842 31.823 -0.000 0.000 0.648 28 V HN 0.099 8.288 8.190 -0.001 0.000 0.447 29 A N -1.199 121.621 122.820 0.001 0.000 1.902 29 A HA -0.345 3.976 4.320 0.003 0.000 0.217 29 A C 1.882 179.467 177.584 0.003 0.000 1.181 29 A CA 3.279 55.317 52.037 0.002 0.000 0.623 29 A CB -1.016 17.985 19.000 0.002 0.000 0.818 29 A HN 0.213 8.254 8.150 0.000 0.109 0.443 30 A N -2.397 120.424 122.820 0.001 0.000 1.902 30 A HA -0.335 3.985 4.320 0.001 0.000 0.217 30 A C 2.236 179.821 177.584 0.001 0.000 1.181 30 A CA 3.079 55.115 52.037 -0.001 0.000 0.623 30 A CB -0.824 18.173 19.000 -0.005 0.000 0.818 30 A HN 0.200 8.350 8.150 -0.001 0.000 0.443 31 S N 0.073 115.774 115.700 0.001 0.000 2.348 31 S HA -0.343 4.128 4.470 0.001 0.000 0.221 31 S C 2.096 176.702 174.600 0.008 0.000 1.033 31 S CA 4.338 62.539 58.200 0.003 0.000 1.010 31 S CB -0.185 63.016 63.200 0.001 0.000 0.891 31 S HN -0.647 7.663 8.310 -0.000 0.000 0.442 32 I N 2.055 122.630 120.570 0.008 0.000 2.145 32 I HA -0.594 3.583 4.170 0.011 0.000 0.244 32 I C 1.717 177.846 176.117 0.019 0.000 1.075 32 I CA 4.109 65.416 61.300 0.011 0.000 1.332 32 I CB -0.117 37.887 38.000 0.007 0.000 1.033 32 I HN -0.243 7.970 8.210 0.005 0.000 0.410 33 I N -1.310 119.272 120.570 0.019 0.000 2.264 33 I HA -0.531 3.661 4.170 0.036 0.000 0.248 33 I C 1.840 177.988 176.117 0.050 0.000 1.111 33 I CA 3.944 65.262 61.300 0.031 0.000 1.382 33 I CB -0.306 37.708 38.000 0.023 0.000 1.060 33 I HN 0.194 8.412 8.210 0.013 0.000 0.418 34 G N -0.714 108.106 108.800 0.034 0.000 2.422 34 G HA2 -0.321 3.666 3.960 0.045 0.000 0.218 34 G HA3 -0.321 3.650 3.960 0.018 0.000 0.218 34 G C 1.302 176.241 174.900 0.064 0.000 1.146 34 G CA 2.022 47.145 45.100 0.040 0.000 0.769 34 G HN -0.128 8.095 8.290 0.019 0.078 0.547 35 I N 1.958 122.556 120.570 0.047 0.000 2.179 35 I HA -0.534 3.666 4.170 0.050 0.000 0.242 35 I C 1.343 177.495 176.117 0.059 0.000 1.088 35 I CA 3.222 64.550 61.300 0.047 0.000 1.357 35 I CB -0.202 37.816 38.000 0.029 0.000 1.051 35 I HN -0.629 7.601 8.210 0.034 0.000 0.409 36 L N -0.307 120.949 121.223 0.055 0.000 2.043 36 L HA -0.571 3.786 4.340 0.028 0.000 0.212 36 L C 1.842 178.752 176.870 0.066 0.000 1.075 36 L CA 3.571 58.440 54.840 0.048 0.000 0.752 36 L CB -0.378 41.705 42.059 0.040 0.000 0.891 36 L HN -0.452 7.669 8.230 0.054 0.141 0.432 37 H N -1.152 117.936 119.070 0.029 0.000 2.387 37 H HA -0.268 4.322 4.556 0.057 0.000 0.299 37 H C 2.115 177.498 175.328 0.091 0.000 1.090 37 H CA 4.115 60.192 56.048 0.048 0.000 1.332 37 H CB 0.691 30.465 29.762 0.021 0.000 1.386 37 H HN -0.099 8.298 8.280 0.196 0.000 0.516 38 L N -0.040 121.259 121.223 0.128 0.000 2.093 38 L HA -0.241 4.199 4.340 0.167 0.000 0.208 38 L C 1.806 178.751 176.870 0.125 0.000 1.085 38 L CA 2.477 57.397 54.840 0.132 0.000 0.755 38 L CB -0.268 41.856 42.059 0.109 0.000 0.904 38 L HN -0.453 7.683 8.230 0.130 0.172 0.435 39 I N -1.172 119.435 120.570 0.062 0.000 2.226 39 I HA -0.577 3.618 4.170 0.042 0.000 0.245 39 I C 1.833 177.954 176.117 0.007 0.000 1.100 39 I CA 4.202 65.521 61.300 0.032 0.000 1.374 39 I CB -0.376 37.630 38.000 0.010 0.000 1.057 39 I HN -0.231 8.011 8.210 0.053 0.000 0.413 40 L N -0.329 120.870 121.223 -0.040 0.000 2.046 40 L HA -0.358 3.952 4.340 -0.051 0.000 0.208 40 L C 1.344 178.187 176.870 -0.045 0.000 1.077 40 L CA 3.447 58.239 54.840 -0.081 0.000 0.747 40 L CB -0.366 41.587 42.059 -0.178 0.000 0.896 40 L HN -0.335 7.782 8.230 -0.057 0.079 0.432 41 W N -1.390 119.755 121.300 -0.259 0.000 2.363 41 W HA -0.398 4.184 4.660 -0.130 0.000 0.296 41 W C 1.496 177.989 176.519 -0.043 0.000 1.212 41 W CA 3.320 60.577 57.345 -0.146 0.000 1.260 41 W CB -0.002 29.386 29.460 -0.121 0.000 1.131 41 W HN -0.143 8.020 8.180 -0.028 0.000 0.530 42 I N -1.776 118.760 120.570 -0.057 0.000 2.202 42 I HA -0.569 3.421 4.170 -0.299 0.000 0.242 42 I C 1.764 177.817 176.117 -0.106 0.000 1.091 42 I CA 3.471 64.688 61.300 -0.138 0.000 1.368 42 I CB 0.074 38.068 38.000 -0.010 0.000 1.058 42 I HN -0.797 7.478 8.210 0.108 0.000 0.410 43 L N -0.757 120.445 121.223 -0.035 0.000 2.127 43 L HA -0.488 3.894 4.340 0.071 0.000 0.211 43 L C 2.398 179.293 176.870 0.042 0.000 1.089 43 L CA 3.134 57.994 54.840 0.033 0.000 0.757 43 L CB -0.759 41.324 42.059 0.041 0.000 0.899 43 L HN 0.001 8.139 8.230 -0.027 0.076 0.434 44 D N -2.988 117.388 120.400 -0.040 0.000 2.310 44 D HA -0.230 4.404 4.640 -0.010 0.000 0.212 44 D C 1.489 177.795 176.300 0.009 0.000 0.965 44 D CA 3.077 57.055 54.000 -0.037 0.000 0.879 44 D CB 0.242 40.991 40.800 -0.084 0.000 0.921 44 D HN 0.101 8.424 8.370 -0.079 0.000 0.510 45 R N -1.921 118.531 120.500 -0.080 0.000 2.276 45 R HA 0.104 4.465 4.340 0.034 0.000 0.195 45 R C 2.263 178.555 176.300 -0.013 0.000 0.908 45 R CA 1.482 57.536 56.100 -0.077 0.000 1.083 45 R CB 0.614 30.733 30.300 -0.302 0.000 1.182 45 R HN -0.567 7.455 8.270 -0.097 0.190 0.608 46 L N 0.751 121.973 121.223 -0.002 0.000 2.056 46 L HA -0.203 4.154 4.340 0.029 0.000 0.207 46 L C 0.267 177.262 176.870 0.208 0.000 1.078 46 L CA 2.669 57.547 54.840 0.063 0.000 0.749 46 L CB 0.637 42.715 42.059 0.032 0.000 0.901 46 L HN 0.306 8.507 8.230 -0.048 0.000 0.433 47 F N -1.325 118.630 119.950 0.008 0.000 2.739 47 F HA 0.277 4.825 4.527 0.036 0.000 0.345 47 F C -0.344 175.484 175.800 0.048 0.000 1.373 47 F CA -2.653 55.361 58.000 0.023 0.000 1.160 47 F CB 0.420 39.415 39.000 -0.009 0.000 1.137 47 F HN -0.467 7.864 8.300 0.221 0.102 0.524 48 F N 2.806 122.691 119.950 -0.108 0.000 2.192 48 F HA -0.339 4.304 4.527 -0.102 -0.177 0.301 48 F C 0.649 176.363 175.800 -0.144 0.000 1.079 48 F CA 2.787 60.702 58.000 -0.141 0.000 1.303 48 F CB 0.307 39.195 39.000 -0.187 0.000 1.024 48 F HN -0.191 8.183 8.300 0.226 0.062 0.494 49 K N -2.369 117.859 120.400 -0.286 0.000 2.147 49 K HA -0.416 3.803 4.320 -0.167 0.000 0.205 49 K C 2.182 178.643 176.600 -0.231 0.000 1.049 49 K CA 3.253 59.394 56.287 -0.242 0.000 0.936 49 K CB -0.639 31.756 32.500 -0.175 0.000 0.722 49 K HN 0.048 8.093 8.250 -0.262 0.047 0.446 50 S N -0.115 115.397 115.700 -0.313 0.000 2.368 50 S HA -0.281 4.116 4.470 -0.122 0.000 0.225 50 S C 1.820 176.393 174.600 -0.045 0.000 1.030 50 S CA 3.895 62.001 58.200 -0.157 0.000 0.999 50 S CB -0.339 62.803 63.200 -0.096 0.000 0.844 50 S HN -0.446 7.568 8.310 -0.493 0.000 0.459 51 I N 1.412 121.934 120.570 -0.080 0.000 2.761 51 I HA -0.243 4.031 4.170 0.174 0.000 0.261 51 I C 0.482 176.620 176.117 0.035 0.000 1.198 51 I CA 0.602 61.911 61.300 0.016 0.000 1.482 51 I CB -0.265 37.716 38.000 -0.033 0.000 1.100 51 I HN -0.861 7.250 8.210 -0.165 0.000 0.445 52 Y N 1.185 121.267 120.300 -0.363 0.000 2.181 52 Y HA -0.466 3.927 4.550 -0.262 0.000 0.288 52 Y C 2.032 177.878 175.900 -0.090 0.000 1.146 52 Y CA 3.053 60.961 58.100 -0.321 0.000 1.164 52 Y CB -0.329 37.824 38.460 -0.512 0.000 0.982 52 Y HN -0.157 7.861 8.280 -0.308 0.078 0.515 53 R N -2.149 118.370 120.500 0.031 0.000 2.075 53 R HA -0.423 3.895 4.340 -0.035 0.000 0.232 53 R C 2.296 178.676 176.300 0.133 0.000 1.126 53 R CA 3.509 59.627 56.100 0.029 0.000 0.963 53 R CB -0.161 30.152 30.300 0.022 0.000 0.858 53 R HN 0.306 8.592 8.270 0.026 0.000 0.435 54 F N 1.824 121.785 119.950 0.019 0.000 2.146 54 F HA -0.308 4.244 4.527 0.041 0.000 0.298 54 F C 1.458 177.359 175.800 0.168 0.000 1.096 54 F CA 2.299 60.331 58.000 0.053 0.000 1.275 54 F CB 0.080 39.077 39.000 -0.005 0.000 1.008 54 F HN -0.269 8.105 8.300 0.244 0.072 0.480 55 F N -0.886 119.026 119.950 -0.062 0.000 2.186 55 F HA -0.331 4.035 4.527 -0.269 0.000 0.299 55 F C 1.669 177.386 175.800 -0.138 0.000 1.090 55 F CA 0.985 58.902 58.000 -0.139 0.000 1.307 55 F CB -0.274 38.712 39.000 -0.023 0.000 1.019 55 F HN 0.452 8.831 8.300 0.301 0.102 0.489 56 E N 0.298 120.532 120.200 0.057 0.000 2.077 56 E HA -0.484 3.788 4.350 -0.130 0.000 0.193 56 E C 2.101 178.681 176.600 -0.034 0.000 0.989 56 E CA 3.531 59.894 56.400 -0.062 0.000 0.800 56 E CB -0.222 29.408 29.700 -0.117 0.000 0.746 56 E HN -0.556 7.853 8.360 0.083 0.000 0.452 57 H N -0.807 118.213 119.070 -0.082 0.000 2.387 57 H HA -0.214 4.304 4.556 -0.064 0.000 0.299 57 H C 2.217 177.472 175.328 -0.122 0.000 1.090 57 H CA 3.596 59.593 56.048 -0.086 0.000 1.332 57 H CB 0.291 30.024 29.762 -0.049 0.000 1.386 57 H HN -0.048 8.312 8.280 0.132 0.000 0.516 58 G N -1.238 107.494 108.800 -0.114 0.000 2.403 58 G HA2 -0.258 3.611 3.960 -0.152 0.000 0.216 58 G HA3 -0.258 3.621 3.960 -0.135 0.000 0.216 58 G C 1.463 176.314 174.900 -0.081 0.000 1.154 58 G CA 1.646 46.667 45.100 -0.131 0.000 0.784 58 G HN -0.389 7.719 8.290 -0.080 0.133 0.538 59 L N 0.887 122.068 121.223 -0.070 0.000 2.093 59 L HA -0.380 3.907 4.340 -0.089 0.000 0.208 59 L C 2.222 179.017 176.870 -0.125 0.000 1.085 59 L CA 2.598 57.368 54.840 -0.116 0.000 0.755 59 L CB -0.107 41.830 42.059 -0.203 0.000 0.904 59 L HN 0.216 8.423 8.230 -0.038 0.000 0.435 60 K N -1.824 118.486 120.400 -0.149 0.000 2.025 60 K HA -0.217 4.028 4.320 -0.125 0.000 0.207 60 K C 2.510 179.008 176.600 -0.170 0.000 1.049 60 K CA 2.284 58.477 56.287 -0.157 0.000 0.933 60 K CB -0.143 32.251 32.500 -0.177 0.000 0.714 60 K HN -0.080 8.079 8.250 -0.152 0.000 0.438 61 R N -3.399 116.960 120.500 -0.235 0.000 2.119 61 R HA -0.115 4.118 4.340 -0.178 0.000 0.222 61 R C 0.627 176.858 176.300 -0.115 0.000 1.088 61 R CA 0.145 56.122 56.100 -0.205 0.000 0.984 61 R CB 0.751 30.873 30.300 -0.298 0.000 0.884 61 R HN -0.184 7.905 8.270 -0.302 0.000 0.447 62 G N 0.000 108.743 108.800 -0.095 0.000 0.000 62 G HA2 0.000 nan 3.960 nan 0.000 0.000 62 G HA3 0.000 3.928 3.960 -0.053 0.000 0.000 62 G CA 0.000 45.066 45.100 -0.057 0.000 0.000 62 G HN 0.000 8.113 8.290 -0.111 0.111 0.000