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 2rr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVNEcISNPc QNDATcLDQI GEFQcIcMPG YEGVYcEI 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 D HA 0.000 4.606 4.640 -0.056 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 2 V N -1.016 118.873 119.914 -0.042 0.000 2.326 2 V HA 0.197 4.300 4.120 -0.029 0.000 0.281 2 V C -0.416 175.655 176.094 -0.039 0.000 1.015 2 V CA -0.572 61.708 62.300 -0.034 0.000 0.823 2 V CB 0.841 32.649 31.823 -0.025 0.000 1.009 2 V HN -0.128 8.035 8.190 -0.044 0.000 0.436 3 N N 5.499 124.177 118.700 -0.038 0.000 2.471 3 N HA -0.199 4.526 4.740 -0.024 0.000 0.286 3 N C 0.202 175.672 175.510 -0.067 0.000 1.327 3 N CA 0.794 53.823 53.050 -0.036 0.000 0.657 3 N CB 0.279 38.752 38.487 -0.022 0.000 0.901 3 N HN 0.399 8.760 8.380 -0.032 0.000 0.531 4 E N -1.354 118.779 120.200 -0.112 0.000 2.150 4 E HA -0.251 3.989 4.350 -0.183 0.000 0.193 4 E C -0.116 176.385 176.600 -0.166 0.000 0.985 4 E CA 1.431 57.706 56.400 -0.209 0.000 0.814 4 E CB -0.010 29.437 29.700 -0.422 0.000 0.752 4 E HN 0.214 8.514 8.360 -0.100 0.000 0.466 5 c N 1.072 119.640 118.600 -0.054 0.000 2.218 5 c HA 0.077 4.657 4.570 0.017 0.000 0.353 5 c C 0.223 174.311 174.090 -0.004 0.000 1.070 5 c CA -0.668 55.676 56.329 0.025 0.000 1.497 5 c CB -1.770 40.818 42.510 0.130 0.000 1.951 5 c HN -0.447 7.894 8.230 -0.027 -0.128 0.493 6 I N 6.106 126.659 120.570 -0.027 0.000 2.429 6 I HA 0.045 4.203 4.170 -0.020 0.000 0.247 6 I C 0.802 176.909 176.117 -0.018 0.000 1.099 6 I CA 1.481 62.766 61.300 -0.025 0.000 1.422 6 I CB 0.019 37.998 38.000 -0.035 0.000 1.112 6 I HN 0.238 8.422 8.210 -0.045 0.000 0.430 7 S N -0.302 115.385 115.700 -0.021 0.000 2.569 7 S HA 0.096 4.558 4.470 -0.013 0.000 0.215 7 S C -1.534 173.053 174.600 -0.021 0.000 1.096 7 S CA -0.302 57.886 58.200 -0.019 0.000 1.183 7 S CB 0.053 63.241 63.200 -0.020 0.000 1.324 7 S HN -0.149 8.144 8.310 -0.029 0.000 0.421 8 N N 0.391 119.084 118.700 -0.012 0.000 3.734 8 N HA -0.234 4.507 4.740 0.001 0.000 0.293 8 N C -1.647 173.839 175.510 -0.039 0.000 2.048 8 N CA 0.506 53.546 53.050 -0.016 0.000 2.515 8 N CB -0.999 37.473 38.487 -0.025 0.000 0.580 8 N HN -0.578 7.801 8.380 -0.001 0.000 0.627 9 P HA -0.067 4.223 4.420 -0.216 0.000 0.216 9 P C -0.135 177.078 177.300 -0.146 0.000 1.153 9 P CA 0.954 63.943 63.100 -0.184 0.000 0.844 9 P CB 0.477 32.052 31.700 -0.210 0.000 0.787 10 c N -0.181 118.394 118.600 -0.042 0.000 2.563 10 c HA -0.152 4.582 4.570 0.124 -0.090 0.411 10 c C 1.540 175.616 174.090 -0.023 0.000 1.386 10 c CA 0.743 57.077 56.329 0.007 0.000 1.703 10 c CB -0.676 41.797 42.510 -0.061 0.000 2.596 10 c HN -0.091 8.111 8.230 -0.048 0.000 0.605 11 Q N 7.641 127.439 119.800 -0.003 0.000 2.412 11 Q HA 0.077 4.413 4.340 -0.006 0.000 0.298 11 Q C -0.923 175.052 176.000 -0.041 0.000 0.938 11 Q CA 0.413 56.214 55.803 -0.004 0.000 0.968 11 Q CB -1.198 27.566 28.738 0.044 0.000 1.187 11 Q HN 0.469 8.660 8.270 0.029 0.096 0.421 12 N N -2.101 116.546 118.700 -0.089 0.000 3.522 12 N HA 0.138 4.849 4.740 -0.048 0.000 0.328 12 N C -1.101 174.361 175.510 -0.079 0.000 1.623 12 N CA -0.201 52.786 53.050 -0.105 0.000 0.812 12 N CB 2.953 41.279 38.487 -0.268 0.000 2.008 12 N HN -0.740 7.477 8.380 -0.087 0.110 0.601 13 D N 2.131 122.490 120.400 -0.068 0.000 2.690 13 D HA 0.115 4.734 4.640 -0.035 0.000 0.236 13 D C -0.869 175.398 176.300 -0.056 0.000 1.218 13 D CA 0.295 54.269 54.000 -0.043 0.000 0.829 13 D CB -0.650 40.139 40.800 -0.018 0.000 1.009 13 D HN 0.279 8.607 8.370 -0.070 0.000 0.482 14 A N -0.799 121.971 122.820 -0.083 0.000 2.251 14 A HA -0.027 4.249 4.320 -0.073 0.000 0.278 14 A C -0.456 177.097 177.584 -0.052 0.000 1.206 14 A CA -0.271 51.718 52.037 -0.080 0.000 0.822 14 A CB 1.490 20.424 19.000 -0.111 0.000 1.187 14 A HN -0.919 7.063 8.150 -0.099 0.109 0.504 15 T N -0.309 114.216 114.554 -0.049 0.000 2.887 15 T HA 0.328 4.660 4.350 -0.030 0.000 0.288 15 T C -1.339 173.338 174.700 -0.039 0.000 1.021 15 T CA -0.763 61.315 62.100 -0.036 0.000 1.000 15 T CB 2.460 71.311 68.868 -0.028 0.000 1.034 15 T HN -0.279 7.928 8.240 -0.056 0.000 0.467 16 c N 4.732 123.317 118.600 -0.025 0.000 2.443 16 c HA 0.132 4.682 4.570 -0.033 0.000 0.369 16 c C -1.432 172.650 174.090 -0.015 0.000 1.241 16 c CA -0.743 55.576 56.329 -0.017 0.000 2.413 16 c CB 0.926 43.441 42.510 0.008 0.000 2.451 16 c HN 0.566 8.785 8.230 -0.019 0.000 0.595 17 L N 6.613 127.829 121.223 -0.012 0.000 2.572 17 L HA 0.268 4.612 4.340 0.007 0.000 0.249 17 L C -2.462 174.418 176.870 0.017 0.000 1.114 17 L CA 0.281 55.118 54.840 -0.005 0.000 0.933 17 L CB 0.973 43.016 42.059 -0.026 0.000 1.131 17 L HN 0.365 8.589 8.230 -0.010 0.000 0.507 18 D N -0.373 120.068 120.400 0.069 0.000 2.559 18 D HA 0.525 5.229 4.640 0.107 0.000 0.250 18 D C -1.924 174.427 176.300 0.085 0.000 1.135 18 D CA -1.062 53.013 54.000 0.125 0.000 0.955 18 D CB 2.765 43.741 40.800 0.293 0.000 1.442 18 D HN -0.080 8.327 8.370 0.061 0.000 0.471 19 Q N -3.917 115.934 119.800 0.085 0.000 2.814 19 Q HA 0.224 4.588 4.340 0.041 0.000 0.322 19 Q C -1.115 174.911 176.000 0.043 0.000 0.888 19 Q CA -1.367 54.467 55.803 0.051 0.000 0.768 19 Q CB 2.136 30.897 28.738 0.038 0.000 1.443 19 Q HN -0.155 8.183 8.270 0.113 0.000 0.497 20 I N 1.008 121.593 120.570 0.026 0.000 2.710 20 I HA -0.270 3.906 4.170 0.010 0.000 0.307 20 I C -0.701 175.428 176.117 0.020 0.000 1.175 20 I CA 1.178 62.488 61.300 0.016 0.000 2.125 20 I CB -1.736 36.269 38.000 0.009 0.000 1.576 20 I HN 0.269 8.493 8.210 0.022 0.000 0.995 21 G N 5.613 114.431 108.800 0.031 0.000 3.110 21 G HA2 -0.216 3.760 3.960 0.026 0.000 0.205 21 G HA3 -0.216 3.762 3.960 0.030 0.000 0.205 21 G C -1.163 173.774 174.900 0.061 0.000 1.019 21 G CA -0.166 44.955 45.100 0.035 0.000 0.826 21 G HN 0.481 8.745 8.290 0.036 0.048 0.481 22 E N 0.282 120.531 120.200 0.082 0.000 2.285 22 E HA 0.398 4.817 4.350 0.115 0.000 0.254 22 E C -1.858 174.882 176.600 0.233 0.000 1.011 22 E CA -1.778 54.694 56.400 0.119 0.000 0.873 22 E CB 2.644 32.392 29.700 0.080 0.000 1.229 22 E HN -0.694 7.603 8.360 0.071 0.106 0.422 23 F N 0.088 120.050 119.950 0.021 0.000 3.362 23 F HA 0.077 4.614 4.527 0.016 0.000 0.360 23 F C -2.445 173.382 175.800 0.044 0.000 1.163 23 F CA 0.647 58.663 58.000 0.028 0.000 1.359 23 F CB 1.525 40.547 39.000 0.036 0.000 1.735 23 F HN 0.121 8.521 8.300 0.166 0.000 0.763 24 Q N 5.511 125.099 119.800 -0.353 0.000 2.289 24 Q HA 0.317 4.381 4.340 -0.459 0.000 0.270 24 Q C -2.415 173.389 176.000 -0.328 0.000 1.038 24 Q CA -1.463 54.126 55.803 -0.357 0.000 0.812 24 Q CB 4.306 32.957 28.738 -0.145 0.000 1.300 24 Q HN -0.340 7.825 8.270 -0.175 0.000 0.427 25 c N 2.904 121.316 118.600 -0.314 0.000 2.376 25 c HA 0.257 4.832 4.570 -0.161 -0.102 0.335 25 c C 0.148 174.172 174.090 -0.110 0.000 1.229 25 c CA -1.655 54.562 56.329 -0.186 0.000 1.867 25 c CB 1.087 43.507 42.510 -0.150 0.000 2.319 25 c HN 0.449 8.484 8.230 -0.326 0.000 0.515 26 I N 8.089 128.610 120.570 -0.080 0.000 2.260 26 I HA 0.128 4.266 4.170 -0.054 0.000 0.297 26 I C -0.267 175.813 176.117 -0.060 0.000 1.143 26 I CA -0.802 60.464 61.300 -0.058 0.000 1.271 26 I CB -1.517 36.457 38.000 -0.043 0.000 1.461 26 I HN 0.426 8.590 8.210 -0.077 0.000 0.530 27 c N 6.676 125.240 118.600 -0.060 0.000 2.921 27 c HA -0.082 4.402 4.570 -0.143 0.000 0.270 27 c C 0.301 174.367 174.090 -0.041 0.000 1.509 27 c CA 0.804 57.085 56.329 -0.080 0.000 2.019 27 c CB 0.205 42.692 42.510 -0.039 0.000 2.074 27 c HN -0.059 8.140 8.230 -0.052 0.000 0.665 28 M N 0.312 119.909 119.600 -0.004 0.000 2.528 28 M HA 0.368 4.867 4.480 0.032 0.000 0.318 28 M C -2.323 174.046 176.300 0.115 0.000 1.195 28 M CA -1.904 53.440 55.300 0.074 0.000 1.000 28 M CB 0.763 33.454 32.600 0.152 0.000 1.615 28 M HN -0.059 8.217 8.290 -0.025 0.000 0.469 29 P HA -0.205 4.242 4.420 0.046 0.000 0.257 29 P C -0.256 177.083 177.300 0.066 0.000 1.269 29 P CA 0.817 63.952 63.100 0.058 0.000 1.122 29 P CB -1.622 30.101 31.700 0.039 0.000 1.285 30 G N 2.741 111.581 108.800 0.068 0.000 2.215 30 G HA2 -0.352 3.624 3.960 0.027 0.000 0.198 30 G HA3 -0.352 3.618 3.960 0.016 0.000 0.198 30 G C -1.744 173.184 174.900 0.047 0.000 1.047 30 G CA -0.379 44.745 45.100 0.040 0.000 0.747 30 G HN 0.105 8.437 8.290 0.070 0.000 0.495 31 Y N -0.051 120.245 120.300 -0.007 0.000 2.328 31 Y HA 0.207 4.755 4.550 -0.004 0.000 0.333 31 Y C -1.319 174.574 175.900 -0.011 0.000 0.958 31 Y CA -0.989 57.108 58.100 -0.006 0.000 1.167 31 Y CB 1.553 40.013 38.460 -0.001 0.000 1.151 31 Y HN -0.522 7.868 8.280 0.184 0.000 0.470 32 E N 6.639 126.931 120.200 0.152 0.000 2.318 32 E HA 0.250 4.657 4.350 0.095 0.000 0.265 32 E C -1.350 175.364 176.600 0.189 0.000 1.069 32 E CA -0.562 55.908 56.400 0.116 0.000 0.893 32 E CB 2.766 32.476 29.700 0.017 0.000 1.076 32 E HN 0.033 8.356 8.360 -0.062 0.000 0.414 33 G N -1.514 107.334 108.800 0.081 0.000 2.697 33 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.684 33 G HA3 -0.212 3.807 3.960 0.099 0.000 0.684 33 G C 0.564 175.432 174.900 -0.053 0.000 1.274 33 G CA -0.863 44.258 45.100 0.035 0.000 0.806 33 G HN 0.051 8.365 8.290 0.040 0.000 0.644 34 V N 2.923 122.719 119.914 -0.196 0.000 2.332 34 V HA -0.378 3.584 4.120 -0.263 0.000 0.248 34 V C -0.302 175.563 176.094 -0.382 0.000 1.055 34 V CA 3.092 65.146 62.300 -0.411 0.000 1.038 34 V CB 0.274 31.644 31.823 -0.755 0.000 0.651 34 V HN 0.520 8.598 8.190 -0.188 0.000 0.450 35 Y N -7.301 112.999 120.300 0.000 0.000 2.578 35 Y HA 0.274 4.784 4.550 -0.067 0.000 0.317 35 Y C -1.158 174.694 175.900 -0.081 0.000 0.940 35 Y CA -4.186 53.895 58.100 -0.032 0.000 1.174 35 Y CB -1.795 36.677 38.460 0.019 0.000 1.198 35 Y HN -0.671 7.479 8.280 -0.202 0.009 0.597 36 c N -0.447 118.142 118.600 -0.020 0.000 2.735 36 c HA -0.354 4.122 4.570 -0.158 0.000 0.256 36 c C 0.182 174.246 174.090 -0.044 0.000 1.159 36 c CA 0.986 57.145 56.329 -0.283 0.000 2.626 36 c CB -2.622 39.483 42.510 -0.675 0.000 1.597 36 c HN 0.035 8.263 8.230 -0.004 0.000 0.412 37 E N 0.657 121.031 120.200 0.291 0.000 2.441 37 E HA 0.151 4.652 4.350 0.252 0.000 0.212 37 E C -0.319 176.475 176.600 0.323 0.000 0.840 37 E CA -0.047 56.523 56.400 0.283 0.000 1.143 37 E CB 1.803 31.591 29.700 0.148 0.000 1.153 37 E HN -0.329 8.207 8.360 0.293 0.000 0.539 38 I N 0.000 120.752 120.570 0.303 0.000 0.000 38 I HA 0.000 4.178 4.170 0.013 0.000 0.000 38 I CA 0.000 61.313 61.300 0.022 0.000 0.000 38 I CB 0.000 38.000 38.000 0.000 0.000 0.000 38 I HN 0.000 8.435 8.210 0.376 0.000 0.000