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 1cmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE cTTSKEcWSV cQRLHNTSKG WcDHRGcIcE S 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 c HA 0.000 4.539 4.570 -0.051 0.000 0.325 1 c C 0.000 174.066 174.090 -0.040 0.000 1.270 1 c CA 0.000 56.304 56.329 -0.041 0.000 1.963 1 c CB 0.000 42.481 42.510 -0.049 0.000 2.134 2 T N -2.937 111.579 114.554 -0.064 0.000 3.156 2 T HA 0.157 4.484 4.350 -0.038 0.000 0.236 2 T C -0.083 174.582 174.700 -0.059 0.000 0.978 2 T CA 1.354 63.418 62.100 -0.060 0.000 1.240 2 T CB 0.298 69.119 68.868 -0.078 0.000 0.951 2 T HN 0.142 8.328 8.240 -0.090 0.000 0.420 3 T N -1.339 113.157 114.554 -0.096 0.000 2.550 3 T HA 0.219 4.541 4.350 -0.046 0.000 0.256 3 T C 1.264 175.898 174.700 -0.111 0.000 0.866 3 T CA -1.301 60.748 62.100 -0.085 0.000 1.163 3 T CB 1.132 69.947 68.868 -0.089 0.000 1.460 3 T HN -0.661 7.496 8.240 -0.138 0.000 0.498 4 S N 1.754 117.400 115.700 -0.090 0.000 2.419 4 S HA -0.208 4.387 4.470 0.066 -0.086 0.233 4 S C 1.354 175.697 174.600 -0.428 0.000 1.016 4 S CA 2.700 60.876 58.200 -0.041 0.000 0.974 4 S CB -0.746 62.562 63.200 0.180 0.000 0.786 4 S HN 0.367 8.644 8.310 -0.055 0.000 0.492 5 K N -1.757 118.149 120.400 -0.823 0.000 2.487 5 K HA 0.005 2.212 4.320 -3.522 0.000 0.192 5 K C 0.663 176.740 176.600 -0.871 0.000 1.027 5 K CA 1.444 56.753 56.287 -1.630 0.000 1.054 5 K CB -0.467 31.253 32.500 -1.300 0.000 0.824 5 K HN -0.761 7.126 8.250 -0.538 0.040 0.510 6 E N -1.226 118.711 120.200 -0.438 0.000 2.481 6 E HA 0.155 4.401 4.350 -0.173 0.000 0.198 6 E C -0.022 176.514 176.600 -0.108 0.000 1.027 6 E CA 0.166 56.443 56.400 -0.205 0.000 0.900 6 E CB 0.770 30.384 29.700 -0.144 0.000 0.993 6 E HN -0.435 7.633 8.360 -0.385 0.062 0.482 7 c N -0.251 118.292 118.600 -0.096 0.000 2.884 7 c HA 0.243 4.817 4.570 0.007 0.000 0.287 7 c C 0.413 174.632 174.090 0.215 0.000 1.310 7 c CA -1.192 55.154 56.329 0.029 0.000 1.725 7 c CB -1.299 41.216 42.510 0.008 0.000 2.060 7 c HN -0.641 7.389 8.230 -0.229 0.063 0.618 8 W N -1.312 119.981 121.300 -0.012 0.000 2.872 8 W HA 0.163 4.933 4.660 -0.006 -0.114 0.266 8 W C 0.020 176.534 176.519 -0.009 0.000 1.276 8 W CA 0.136 57.479 57.345 -0.003 0.000 1.471 8 W CB 0.330 29.798 29.460 0.014 0.000 1.071 8 W HN -0.815 7.366 8.180 0.126 0.074 0.619 9 S N -3.923 111.890 115.700 0.188 0.000 2.128 9 S HA 0.177 4.703 4.470 0.093 0.000 0.157 9 S C -0.885 173.741 174.600 0.044 0.000 1.650 9 S CA -0.514 57.745 58.200 0.098 0.000 1.269 9 S CB -0.110 63.140 63.200 0.082 0.000 1.227 9 S HN -0.585 7.812 8.310 0.145 0.000 0.405 10 V N 1.411 121.346 119.914 0.035 0.000 3.359 10 V HA 0.030 4.142 4.120 -0.013 0.000 0.204 10 V C -1.144 174.938 176.094 -0.019 0.000 1.410 10 V CA 0.840 63.141 62.300 0.001 0.000 1.303 10 V CB 0.920 32.743 31.823 0.000 0.000 1.198 10 V HN 0.054 8.275 8.190 0.053 0.000 0.531 11 c N -0.079 118.530 118.600 0.015 0.000 2.974 11 c HA 0.146 4.696 4.570 -0.034 0.000 0.282 11 c C 0.963 175.084 174.090 0.051 0.000 1.292 11 c CA 0.594 56.952 56.329 0.047 0.000 1.710 11 c CB -0.834 41.762 42.510 0.144 0.000 2.036 11 c HN 0.089 8.340 8.230 0.035 0.000 0.629 12 Q N -0.301 119.516 119.800 0.029 0.000 2.339 12 Q HA -0.170 4.290 4.340 0.038 -0.098 0.205 12 Q C 0.323 176.326 176.000 0.005 0.000 0.925 12 Q CA 2.490 58.310 55.803 0.029 0.000 0.898 12 Q CB 0.378 29.142 28.738 0.043 0.000 1.013 12 Q HN 0.253 8.562 8.270 0.028 -0.023 0.504 13 R N -2.747 117.742 120.500 -0.018 0.000 2.334 13 R HA -0.052 4.274 4.340 -0.022 0.000 0.216 13 R C -0.037 176.213 176.300 -0.083 0.000 0.905 13 R CA 1.243 57.322 56.100 -0.035 0.000 1.064 13 R CB -1.198 29.087 30.300 -0.025 0.000 1.046 13 R HN 0.038 8.299 8.270 -0.015 0.000 0.508 14 L N -3.720 117.409 121.223 -0.155 0.000 2.614 14 L HA 0.169 4.367 4.340 -0.235 0.000 0.185 14 L C 0.027 176.669 176.870 -0.380 0.000 1.098 14 L CA 1.199 55.843 54.840 -0.326 0.000 0.852 14 L CB 1.127 42.884 42.059 -0.504 0.000 1.213 14 L HN -0.501 7.488 8.230 -0.129 0.164 0.491 15 H N -2.268 116.798 119.070 -0.007 0.000 4.199 15 H HA 0.207 4.758 4.556 -0.008 0.000 0.167 15 H C -0.444 174.880 175.328 -0.007 0.000 1.512 15 H CA -0.619 55.424 56.048 -0.009 0.000 1.274 15 H CB 1.154 30.907 29.762 -0.014 0.000 1.058 15 H HN -0.637 7.411 8.280 -0.187 0.120 0.560 16 N N -1.773 117.013 118.700 0.144 0.000 2.527 16 N HA 0.139 4.907 4.740 0.047 0.000 0.279 16 N C -1.029 174.509 175.510 0.046 0.000 1.571 16 N CA -0.024 53.065 53.050 0.065 0.000 0.858 16 N CB 1.599 40.114 38.487 0.047 0.000 1.422 16 N HN 0.043 8.535 8.380 0.186 0.000 0.491 17 T N -1.779 112.807 114.554 0.053 0.000 2.819 17 T HA 0.581 4.936 4.350 0.010 0.000 0.271 17 T C -0.998 173.710 174.700 0.014 0.000 0.986 17 T CA -1.883 60.232 62.100 0.025 0.000 0.989 17 T CB 2.707 71.589 68.868 0.024 0.000 1.396 17 T HN -0.464 7.822 8.240 0.076 0.000 0.597 18 S N -0.180 115.517 115.700 -0.005 0.000 3.657 18 S HA 0.154 4.614 4.470 -0.017 0.000 0.183 18 S C -0.377 174.208 174.600 -0.025 0.000 0.995 18 S CA -0.871 57.312 58.200 -0.028 0.000 1.333 18 S CB 0.963 64.127 63.200 -0.060 0.000 1.197 18 S HN 0.111 8.413 8.310 -0.013 0.000 0.856 19 K N 0.071 120.421 120.400 -0.082 0.000 2.362 19 K HA 0.062 4.268 4.320 -0.189 0.000 0.245 19 K C -1.101 175.516 176.600 0.029 0.000 1.040 19 K CA 0.256 56.470 56.287 -0.121 0.000 0.961 19 K CB 1.044 33.398 32.500 -0.243 0.000 1.252 19 K HN -0.106 8.089 8.250 -0.092 0.000 0.503 20 G N -3.671 105.248 108.800 0.198 0.000 2.441 20 G HA2 0.216 3.955 3.960 -0.390 0.000 0.294 20 G HA3 0.216 4.458 3.960 0.046 -0.255 0.294 20 G C -3.308 171.784 174.900 0.321 0.000 1.393 20 G CA 0.028 45.141 45.100 0.021 0.000 0.796 20 G HN 0.007 8.506 8.290 0.348 0.000 0.494 21 W N -5.618 115.775 121.300 0.155 0.000 3.074 21 W HA 0.440 5.301 4.660 0.111 -0.134 0.332 21 W C -2.944 173.587 176.519 0.020 0.000 1.253 21 W CA -1.673 55.731 57.345 0.098 0.000 1.180 21 W CB 1.006 30.515 29.460 0.081 0.000 1.445 21 W HN -0.590 7.258 8.180 -0.554 0.000 0.573 22 c N 2.824 121.528 118.600 0.172 0.000 2.281 22 c HA 0.338 4.890 4.570 -0.030 0.000 0.325 22 c C -0.520 173.570 174.090 -0.001 0.000 1.282 22 c CA -0.649 55.693 56.329 0.022 0.000 1.640 22 c CB -0.221 42.273 42.510 -0.026 0.000 2.288 22 c HN 0.125 8.485 8.230 0.217 0.000 0.507 23 D N 7.967 128.335 120.400 -0.054 0.000 2.494 23 D HA 0.264 4.721 4.640 -0.306 0.000 0.259 23 D C 0.751 176.899 176.300 -0.254 0.000 1.109 23 D CA -1.021 52.880 54.000 -0.165 0.000 1.040 23 D CB 2.216 43.018 40.800 0.004 0.000 1.175 23 D HN 0.056 8.398 8.370 -0.047 0.000 0.584 24 H N -0.401 118.700 119.070 0.052 0.000 2.555 24 H HA 0.126 4.698 4.556 0.027 0.000 0.283 24 H C 0.236 175.579 175.328 0.024 0.000 1.037 24 H CA 1.291 57.358 56.048 0.032 0.000 1.169 24 H CB -0.196 29.583 29.762 0.029 0.000 1.375 24 H HN 0.296 8.472 8.280 -0.173 0.000 0.582 25 R N -2.949 117.596 120.500 0.074 0.000 2.344 25 R HA 0.249 4.623 4.340 0.057 0.000 0.209 25 R C -0.200 176.111 176.300 0.019 0.000 0.886 25 R CA -0.277 55.852 56.100 0.048 0.000 1.040 25 R CB 0.631 30.957 30.300 0.042 0.000 1.114 25 R HN -0.052 8.149 8.270 0.032 0.088 0.547 26 G N -0.978 107.822 108.800 -0.001 0.000 2.320 26 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.274 26 G HA3 -0.218 3.732 3.960 -0.017 0.000 0.274 26 G C -2.984 171.888 174.900 -0.047 0.000 1.324 26 G CA -0.618 44.472 45.100 -0.018 0.000 0.957 26 G HN -0.893 7.392 8.290 -0.008 0.000 0.481 27 c N 1.130 119.695 118.600 -0.059 0.000 2.388 27 c HA 0.168 4.675 4.570 -0.105 0.000 0.362 27 c C 0.307 174.308 174.090 -0.149 0.000 1.266 27 c CA -0.095 56.177 56.329 -0.094 0.000 2.028 27 c CB -0.465 42.006 42.510 -0.066 0.000 2.440 27 c HN 0.072 8.276 8.230 -0.044 0.000 0.547 28 I N 5.310 125.706 120.570 -0.289 0.000 2.474 28 I HA 0.118 4.098 4.170 -0.317 0.000 0.287 28 I C -1.466 174.415 176.117 -0.392 0.000 1.048 28 I CA -0.824 60.201 61.300 -0.458 0.000 1.383 28 I CB 0.321 37.724 38.000 -0.996 0.000 1.412 28 I HN 0.366 8.382 8.210 -0.323 0.000 0.531 29 c N 6.208 124.637 118.600 -0.285 0.000 2.344 29 c HA 0.342 4.960 4.570 -0.142 -0.134 0.326 29 c C -0.671 173.314 174.090 -0.175 0.000 1.201 29 c CA -1.508 54.720 56.329 -0.168 0.000 1.410 29 c CB 1.794 44.268 42.510 -0.059 0.000 2.070 29 c HN 0.328 8.405 8.230 -0.255 0.000 0.445 30 E N 4.330 124.432 120.200 -0.162 0.000 2.207 30 E HA 0.432 4.729 4.350 -0.089 0.000 0.270 30 E C -0.889 175.681 176.600 -0.050 0.000 0.927 30 E CA -1.950 54.390 56.400 -0.100 0.000 0.799 30 E CB 2.948 32.607 29.700 -0.069 0.000 1.172 30 E HN 0.509 8.778 8.360 -0.153 0.000 0.404 31 S N 0.000 115.681 115.700 -0.032 0.000 2.498 31 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 31 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 31 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 31 S HN 0.000 8.294 8.310 -0.027 0.000 0.517