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_C 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 4.471 4.470 0.001 0.000 0.327 22 S C 0.000 174.601 174.600 0.001 0.000 1.055 22 S CA 0.000 58.201 58.200 0.001 0.000 1.107 22 S CB 0.000 63.201 63.200 0.001 0.000 0.593 23 S N 4.865 120.565 115.700 0.001 0.000 2.586 23 S HA 0.118 4.588 4.470 0.001 0.000 0.274 23 S C 0.401 175.002 174.600 0.001 0.000 1.281 23 S CA -0.442 57.759 58.200 0.001 0.000 1.035 23 S CB 0.973 64.174 63.200 0.001 0.000 0.962 23 S HN 0.089 8.400 8.310 0.001 0.000 0.512 24 D N 4.007 124.408 120.400 0.001 0.000 2.117 24 D HA -0.077 4.564 4.640 0.001 0.000 0.198 24 D C 0.200 176.501 176.300 0.001 0.000 0.982 24 D CA 2.979 56.979 54.000 0.001 0.000 0.828 24 D CB -1.318 39.482 40.800 0.000 0.000 0.967 24 D HN 0.378 8.748 8.370 0.000 0.000 0.464 25 P HA -0.088 4.332 4.420 0.000 0.000 0.217 25 P C 1.313 178.613 177.300 0.001 0.000 1.150 25 P CA 2.112 65.213 63.100 0.000 0.000 0.832 25 P CB -0.166 31.534 31.700 0.000 0.000 0.787 26 L N -3.536 117.688 121.223 0.001 0.000 2.027 26 L HA -0.267 4.074 4.340 0.001 0.000 0.206 26 L C 1.559 178.430 176.870 0.003 0.000 1.074 26 L CA 3.107 57.948 54.840 0.002 0.000 0.745 26 L CB -0.329 41.731 42.059 0.002 0.000 0.898 26 L HN -0.189 8.042 8.230 0.001 0.000 0.433 27 V N -3.119 116.797 119.914 0.003 0.000 2.427 27 V HA -0.349 3.774 4.120 0.005 0.000 0.248 27 V C 1.720 177.817 176.094 0.004 0.000 1.051 27 V CA 3.335 65.637 62.300 0.004 0.000 1.048 27 V CB -0.745 31.080 31.823 0.003 0.000 0.666 27 V HN -0.615 7.577 8.190 0.002 0.000 0.456 28 V N 2.096 122.012 119.914 0.003 0.000 2.295 28 V HA -0.396 3.726 4.120 0.003 0.000 0.246 28 V C 2.093 178.189 176.094 0.003 0.000 1.049 28 V CA 3.711 66.013 62.300 0.003 0.000 1.024 28 V CB -1.075 30.748 31.823 0.001 0.000 0.648 28 V HN -0.457 7.734 8.190 0.002 0.000 0.447 29 A N -1.005 121.816 122.820 0.002 0.000 1.902 29 A HA -0.345 3.975 4.320 0.001 0.000 0.217 29 A C 1.836 179.423 177.584 0.004 0.000 1.181 29 A CA 3.259 55.297 52.037 0.002 0.000 0.623 29 A CB -0.818 18.182 19.000 -0.000 0.000 0.818 29 A HN 0.172 8.323 8.150 0.002 0.000 0.443 30 A N -2.189 120.634 122.820 0.006 0.000 1.902 30 A HA -0.342 3.983 4.320 0.010 0.000 0.217 30 A C 2.158 179.751 177.584 0.015 0.000 1.181 30 A CA 3.225 55.268 52.037 0.010 0.000 0.623 30 A CB -0.718 18.288 19.000 0.010 0.000 0.818 30 A HN 0.311 8.464 8.150 0.005 0.000 0.443 31 S N -0.401 115.307 115.700 0.012 0.000 2.355 31 S HA -0.313 4.167 4.470 0.017 0.000 0.222 31 S C 2.189 176.799 174.600 0.016 0.000 1.031 31 S CA 3.452 61.660 58.200 0.014 0.000 0.993 31 S CB -0.295 62.910 63.200 0.008 0.000 0.859 31 S HN -0.564 7.751 8.310 0.009 0.000 0.453 32 I N 3.211 123.788 120.570 0.012 0.000 2.145 32 I HA -0.564 3.614 4.170 0.012 0.000 0.244 32 I C 2.136 178.264 176.117 0.019 0.000 1.075 32 I CA 3.747 65.054 61.300 0.012 0.000 1.332 32 I CB -0.324 37.680 38.000 0.006 0.000 1.033 32 I HN -0.553 7.663 8.210 0.009 0.000 0.410 33 I N -1.372 119.209 120.570 0.018 0.000 2.226 33 I HA -0.545 3.636 4.170 0.018 0.000 0.245 33 I C 1.927 178.079 176.117 0.058 0.000 1.100 33 I CA 3.890 65.204 61.300 0.023 0.000 1.374 33 I CB -0.442 37.562 38.000 0.008 0.000 1.057 33 I HN 0.021 8.239 8.210 0.013 0.000 0.413 34 G N -0.236 108.601 108.800 0.060 0.000 2.513 34 G HA2 -0.417 3.614 3.960 0.119 0.000 0.219 34 G HA3 -0.417 3.613 3.960 0.050 -0.040 0.219 34 G C 1.168 176.113 174.900 0.076 0.000 1.160 34 G CA 2.344 47.491 45.100 0.078 0.000 0.767 34 G HN -0.050 8.191 8.290 0.042 0.074 0.571 35 I N 2.032 122.631 120.570 0.049 0.000 2.179 35 I HA -0.506 3.683 4.170 0.031 0.000 0.242 35 I C 1.518 177.675 176.117 0.065 0.000 1.088 35 I CA 3.351 64.676 61.300 0.042 0.000 1.357 35 I CB -0.150 37.865 38.000 0.026 0.000 1.051 35 I HN -0.568 7.666 8.210 0.039 0.000 0.409 36 L N 0.028 121.290 121.223 0.065 0.000 2.043 36 L HA -0.494 3.879 4.340 0.055 0.000 0.212 36 L C 1.744 178.690 176.870 0.126 0.000 1.075 36 L CA 3.446 58.327 54.840 0.067 0.000 0.752 36 L CB -0.666 41.412 42.059 0.033 0.000 0.891 36 L HN -0.410 7.710 8.230 0.060 0.145 0.432 37 H N -0.628 118.466 119.070 0.040 0.000 2.353 37 H HA -0.252 4.348 4.556 0.073 0.000 0.300 37 H C 2.438 177.840 175.328 0.123 0.000 1.090 37 H CA 2.664 58.758 56.048 0.077 0.000 1.327 37 H CB -0.091 29.716 29.762 0.074 0.000 1.383 37 H HN -0.047 8.368 8.280 0.225 0.000 0.508 38 L N -0.188 121.128 121.223 0.156 0.000 2.046 38 L HA -0.341 4.022 4.340 0.038 0.000 0.208 38 L C 1.727 178.675 176.870 0.130 0.000 1.077 38 L CA 3.455 58.339 54.840 0.073 0.000 0.747 38 L CB -0.103 41.953 42.059 -0.006 0.000 0.896 38 L HN -0.698 7.613 8.230 0.135 0.000 0.432 39 I N -1.257 119.381 120.570 0.114 0.000 2.226 39 I HA -0.554 3.672 4.170 0.093 0.000 0.245 39 I C 2.004 178.201 176.117 0.133 0.000 1.100 39 I CA 4.022 65.384 61.300 0.103 0.000 1.374 39 I CB -0.292 37.749 38.000 0.069 0.000 1.057 39 I HN -0.094 8.180 8.210 0.106 0.000 0.413 40 L N -0.444 120.872 121.223 0.155 0.000 2.046 40 L HA -0.330 4.066 4.340 0.094 0.000 0.208 40 L C 1.463 178.450 176.870 0.195 0.000 1.077 40 L CA 3.340 58.267 54.840 0.145 0.000 0.747 40 L CB -0.458 41.674 42.059 0.123 0.000 0.896 40 L HN -0.096 8.233 8.230 0.165 0.000 0.432 41 W N -0.686 120.659 121.300 0.075 0.000 2.355 41 W HA -0.371 4.322 4.660 0.054 0.000 0.309 41 W C 2.186 178.729 176.519 0.040 0.000 1.206 41 W CA 3.942 61.314 57.345 0.045 0.000 1.284 41 W CB 0.033 29.490 29.460 -0.005 0.000 1.145 41 W HN -0.074 8.365 8.180 0.431 0.000 0.502 42 I N -1.532 119.244 120.570 0.343 0.000 2.226 42 I HA -0.592 3.741 4.170 0.272 0.000 0.245 42 I C 1.797 178.017 176.117 0.171 0.000 1.100 42 I CA 3.889 65.328 61.300 0.231 0.000 1.374 42 I CB -0.334 37.758 38.000 0.153 0.000 1.057 42 I HN -0.360 8.046 8.210 0.328 0.000 0.413 43 L N -0.253 121.059 121.223 0.148 0.000 2.079 43 L HA -0.508 3.926 4.340 0.157 0.000 0.210 43 L C 1.634 178.575 176.870 0.120 0.000 1.081 43 L CA 3.754 58.677 54.840 0.138 0.000 0.752 43 L CB -0.406 41.721 42.059 0.112 0.000 0.896 43 L HN 0.041 8.364 8.230 0.154 0.000 0.433 44 D N -1.572 118.859 120.400 0.052 0.000 2.104 44 D HA -0.352 4.259 4.640 -0.049 0.000 0.194 44 D C 1.972 178.283 176.300 0.018 0.000 0.994 44 D CA 3.680 57.657 54.000 -0.037 0.000 0.830 44 D CB 0.201 40.883 40.800 -0.196 0.000 0.959 44 D HN -0.010 8.300 8.370 0.055 0.093 0.452 45 R N -1.679 118.863 120.500 0.069 0.000 2.075 45 R HA -0.080 4.336 4.340 0.128 0.000 0.226 45 R C 3.224 179.612 176.300 0.147 0.000 1.114 45 R CA 1.763 57.934 56.100 0.119 0.000 0.972 45 R CB -0.112 30.272 30.300 0.139 0.000 0.869 45 R HN -0.687 7.629 8.270 0.077 0.000 0.437 46 L N -0.572 120.747 121.223 0.160 0.000 2.093 46 L HA -0.177 4.252 4.340 0.148 0.000 0.208 46 L C 0.366 177.402 176.870 0.278 0.000 1.085 46 L CA 2.409 57.357 54.840 0.179 0.000 0.755 46 L CB 0.500 42.653 42.059 0.156 0.000 0.904 46 L HN 0.025 8.348 8.230 0.156 0.000 0.435 47 F N -1.304 118.702 119.950 0.093 0.000 2.523 47 F HA 0.175 4.769 4.527 0.111 0.000 0.322 47 F C -0.443 175.446 175.800 0.148 0.000 1.361 47 F CA -2.646 55.417 58.000 0.105 0.000 1.151 47 F CB -0.126 38.918 39.000 0.073 0.000 1.391 47 F HN -0.643 7.777 8.300 0.255 0.033 0.566 48 F N 4.684 124.498 119.950 -0.227 0.000 2.063 48 F HA -0.503 4.105 4.527 -0.162 -0.178 0.296 48 F C 0.765 176.366 175.800 -0.332 0.000 1.093 48 F CA 4.060 61.905 58.000 -0.258 0.000 1.229 48 F CB 0.378 39.224 39.000 -0.257 0.000 0.971 48 F HN -0.415 7.990 8.300 0.176 0.000 0.491 49 K N -2.644 117.565 120.400 -0.319 0.000 2.103 49 K HA -0.439 3.930 4.320 0.080 0.000 0.207 49 K C 2.360 178.852 176.600 -0.180 0.000 1.048 49 K CA 3.049 59.188 56.287 -0.247 0.000 0.930 49 K CB -0.593 31.668 32.500 -0.398 0.000 0.716 49 K HN -0.007 8.060 8.250 -0.306 0.000 0.444 50 S N -0.162 115.384 115.700 -0.258 0.000 2.368 50 S HA -0.259 4.247 4.470 0.059 0.000 0.224 50 S C 1.867 176.497 174.600 0.050 0.000 1.029 50 S CA 3.307 61.517 58.200 0.016 0.000 0.988 50 S CB -0.041 63.263 63.200 0.174 0.000 0.838 50 S HN -0.675 7.328 8.310 -0.511 0.000 0.462 51 I N 1.842 122.417 120.570 0.009 0.000 2.676 51 I HA -0.271 3.984 4.170 0.143 0.000 0.259 51 I C 0.590 176.783 176.117 0.126 0.000 1.194 51 I CA 1.072 62.411 61.300 0.064 0.000 1.473 51 I CB -0.252 37.734 38.000 -0.023 0.000 1.096 51 I HN -0.511 7.671 8.210 -0.046 0.000 0.443 52 Y N 0.964 121.157 120.300 -0.179 0.000 2.181 52 Y HA -0.500 3.957 4.550 -0.156 0.000 0.288 52 Y C 1.359 177.244 175.900 -0.026 0.000 1.146 52 Y CA 3.282 61.263 58.100 -0.198 0.000 1.164 52 Y CB -0.330 37.878 38.460 -0.421 0.000 0.982 52 Y HN -0.572 7.643 8.280 -0.030 0.047 0.515 53 R N -1.117 119.415 120.500 0.053 0.000 2.081 53 R HA -0.417 3.870 4.340 -0.088 0.000 0.235 53 R C 2.228 178.585 176.300 0.094 0.000 1.131 53 R CA 3.447 59.557 56.100 0.017 0.000 0.960 53 R CB -0.383 29.949 30.300 0.054 0.000 0.856 53 R HN -0.581 7.753 8.270 0.107 0.000 0.436 54 F N 1.365 121.326 119.950 0.017 0.000 2.102 54 F HA -0.364 4.178 4.527 0.025 0.000 0.298 54 F C 1.328 177.211 175.800 0.138 0.000 1.105 54 F CA 2.802 60.827 58.000 0.042 0.000 1.239 54 F CB -0.075 38.921 39.000 -0.008 0.000 0.991 54 F HN -0.636 7.749 8.300 0.272 0.077 0.474 55 F N -0.383 119.447 119.950 -0.199 0.000 2.134 55 F HA -0.385 3.903 4.527 -0.398 0.000 0.299 55 F C 1.780 177.429 175.800 -0.252 0.000 1.097 55 F CA 1.106 58.948 58.000 -0.264 0.000 1.264 55 F CB -0.317 38.610 39.000 -0.121 0.000 1.001 55 F HN 0.327 8.791 8.300 0.274 0.000 0.479 56 E N -0.004 120.128 120.200 -0.113 0.000 2.110 56 E HA -0.511 3.655 4.350 -0.307 0.000 0.193 56 E C 2.164 178.684 176.600 -0.133 0.000 0.988 56 E CA 3.433 59.701 56.400 -0.221 0.000 0.804 56 E CB -0.135 29.395 29.700 -0.284 0.000 0.745 56 E HN -0.250 8.061 8.360 -0.081 0.000 0.458 57 H N -0.392 118.578 119.070 -0.166 0.000 2.387 57 H HA -0.229 4.259 4.556 -0.113 0.000 0.299 57 H C 2.423 177.642 175.328 -0.182 0.000 1.090 57 H CA 3.426 59.386 56.048 -0.147 0.000 1.332 57 H CB 0.109 29.810 29.762 -0.102 0.000 1.386 57 H HN 0.006 8.315 8.280 0.048 0.000 0.516 58 G N -1.496 107.199 108.800 -0.176 0.000 2.394 58 G HA2 -0.270 3.584 3.960 -0.176 0.000 0.215 58 G HA3 -0.270 3.555 3.960 -0.225 0.000 0.215 58 G C 1.025 175.854 174.900 -0.118 0.000 1.165 58 G CA 1.540 46.529 45.100 -0.186 0.000 0.784 58 G HN -0.260 7.815 8.290 -0.195 0.099 0.535 59 L N 0.385 121.539 121.223 -0.115 0.000 2.056 59 L HA -0.334 3.949 4.340 -0.096 0.000 0.207 59 L C 2.083 178.866 176.870 -0.145 0.000 1.078 59 L CA 2.544 57.301 54.840 -0.138 0.000 0.749 59 L CB -0.329 41.593 42.059 -0.228 0.000 0.901 59 L HN -0.011 8.152 8.230 -0.111 0.000 0.433 60 K N -1.488 118.806 120.400 -0.176 0.000 2.097 60 K HA -0.228 4.004 4.320 -0.147 0.000 0.206 60 K C 1.531 178.030 176.600 -0.168 0.000 1.049 60 K CA 2.315 58.495 56.287 -0.177 0.000 0.933 60 K CB 0.216 32.589 32.500 -0.211 0.000 0.717 60 K HN -0.341 7.793 8.250 -0.193 0.000 0.442 61 R N -4.981 115.407 120.500 -0.187 0.000 2.397 61 R HA 0.176 4.436 4.340 -0.135 0.000 0.241 61 R C 0.333 176.576 176.300 -0.095 0.000 0.914 61 R CA -0.717 55.292 56.100 -0.152 0.000 1.071 61 R CB 1.202 31.387 30.300 -0.191 0.000 1.116 61 R HN -0.531 7.612 8.270 -0.213 0.000 0.524 62 G N 0.000 108.750 108.800 -0.084 0.000 0.000 62 G HA2 0.000 nan 3.960 nan 0.000 0.000 62 G HA3 0.000 3.931 3.960 -0.048 0.000 0.000 62 G CA 0.000 45.068 45.100 -0.054 0.000 0.000 62 G HN 0.000 8.231 8.290 -0.098 0.000 0.000