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 2b19_1_A DATA FIRST_RESID 1 DATA SEQUENCE DADSSIEKQV ALLKALYGHG QISHKRHKTD SFVGLM 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 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 A N 0.951 123.771 122.820 0.000 0.000 2.119 2 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 2 A C 0.898 178.482 177.584 0.000 0.000 1.153 2 A CA 1.839 53.876 52.037 0.000 0.000 0.692 2 A CB -0.379 18.621 19.000 0.001 0.000 0.799 2 A HN 0.028 8.178 8.150 0.000 0.000 0.458 3 D N -0.732 119.668 120.400 0.001 0.000 2.271 3 D HA -0.228 4.412 4.640 0.001 0.000 0.207 3 D C 2.220 178.520 176.300 0.000 0.000 0.983 3 D CA 3.018 57.019 54.000 0.001 0.000 0.878 3 D CB -0.476 40.325 40.800 0.001 0.000 0.920 3 D HN 0.475 8.807 8.370 0.000 0.038 0.479 4 S N -0.940 114.760 115.700 -0.000 0.000 2.555 4 S HA -0.103 4.366 4.470 -0.001 0.000 0.230 4 S C 1.227 175.826 174.600 -0.001 0.000 0.978 4 S CA 2.402 60.601 58.200 -0.001 0.000 0.934 4 S CB -0.183 63.016 63.200 -0.002 0.000 0.766 4 S HN -0.578 7.582 8.310 -0.000 0.150 0.533 5 S N 2.320 118.020 115.700 -0.000 0.000 2.453 5 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 5 S C 1.921 176.521 174.600 0.001 0.000 1.005 5 S CA 2.515 60.715 58.200 -0.000 0.000 0.949 5 S CB -0.171 63.030 63.200 0.001 0.000 0.774 5 S HN 0.437 8.539 8.310 0.000 0.209 0.510 6 I N -2.338 118.233 120.570 0.001 0.000 2.676 6 I HA -0.096 4.076 4.170 0.004 0.000 0.259 6 I C 1.106 177.224 176.117 0.001 0.000 1.194 6 I CA 2.572 63.873 61.300 0.003 0.000 1.473 6 I CB -0.211 37.791 38.000 0.003 0.000 1.096 6 I HN -0.457 7.616 8.210 0.001 0.137 0.443 7 E N -0.096 120.104 120.200 -0.001 0.000 2.268 7 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 7 E C 1.730 178.327 176.600 -0.005 0.000 0.995 7 E CA 2.713 59.111 56.400 -0.003 0.000 0.836 7 E CB -0.578 29.119 29.700 -0.005 0.000 0.763 7 E HN -0.415 7.794 8.360 -0.001 0.151 0.491 8 K N -0.697 119.701 120.400 -0.004 0.000 2.288 8 K HA -0.184 4.132 4.320 -0.008 0.000 0.201 8 K C 1.991 178.590 176.600 -0.002 0.000 1.048 8 K CA 2.216 58.500 56.287 -0.004 0.000 0.956 8 K CB -0.195 32.303 32.500 -0.003 0.000 0.746 8 K HN -0.642 7.458 8.250 -0.002 0.149 0.461 9 Q N -0.658 119.142 119.800 0.001 0.000 2.291 9 Q HA -0.177 4.167 4.340 0.007 0.000 0.205 9 Q C 2.187 178.190 176.000 0.006 0.000 0.970 9 Q CA 2.694 58.500 55.803 0.006 0.000 0.876 9 Q CB -0.092 28.652 28.738 0.009 0.000 0.935 9 Q HN -0.490 7.624 8.270 0.001 0.158 0.455 10 V N 0.011 119.924 119.914 -0.001 0.000 2.720 10 V HA -0.369 3.752 4.120 0.002 0.000 0.256 10 V C 0.842 176.926 176.094 -0.018 0.000 1.082 10 V CA 2.978 65.274 62.300 -0.007 0.000 1.101 10 V CB -0.571 31.243 31.823 -0.015 0.000 0.693 10 V HN -0.483 7.554 8.190 -0.003 0.152 0.479 11 A N -1.427 121.384 122.820 -0.016 0.000 2.067 11 A HA -0.143 4.155 4.320 -0.037 0.000 0.217 11 A C 1.636 179.215 177.584 -0.009 0.000 1.156 11 A CA 2.488 54.513 52.037 -0.021 0.000 0.683 11 A CB -0.494 18.496 19.000 -0.018 0.000 0.808 11 A HN -0.455 7.536 8.150 -0.011 0.153 0.455 12 L N -2.022 119.204 121.223 0.005 0.000 2.291 12 L HA -0.231 4.118 4.340 0.014 0.000 0.214 12 L C 1.305 178.200 176.870 0.042 0.000 1.120 12 L CA 1.699 56.551 54.840 0.019 0.000 0.799 12 L CB 0.181 42.252 42.059 0.021 0.000 0.925 12 L HN -0.405 7.661 8.230 0.005 0.168 0.446 13 L N -3.027 118.222 121.223 0.043 0.000 2.313 13 L HA -0.241 4.170 4.340 0.118 0.000 0.214 13 L C 0.970 177.914 176.870 0.123 0.000 1.119 13 L CA 2.507 57.403 54.840 0.092 0.000 0.809 13 L CB -0.262 41.844 42.059 0.077 0.000 0.933 13 L HN -0.896 7.201 8.230 0.021 0.146 0.449 14 K N -2.013 118.394 120.400 0.012 0.000 2.296 14 K HA -0.256 3.961 4.320 -0.172 0.000 0.200 14 K C 1.366 178.004 176.600 0.063 0.000 1.048 14 K CA 2.586 58.846 56.287 -0.045 0.000 0.966 14 K CB -0.464 31.973 32.500 -0.106 0.000 0.754 14 K HN -0.741 7.356 8.250 -0.010 0.147 0.466 15 A N -0.942 121.910 122.820 0.054 0.000 2.067 15 A HA -0.118 4.204 4.320 0.003 0.000 0.217 15 A C 1.536 179.142 177.584 0.036 0.000 1.156 15 A CA 2.458 54.510 52.037 0.024 0.000 0.683 15 A CB -0.678 18.323 19.000 0.003 0.000 0.808 15 A HN -0.754 7.274 8.150 0.044 0.148 0.455 16 L N -4.169 117.136 121.223 0.137 0.000 2.240 16 L HA -0.182 4.260 4.340 0.170 0.000 0.211 16 L C 2.357 179.341 176.870 0.191 0.000 1.106 16 L CA 2.306 57.254 54.840 0.179 0.000 0.793 16 L CB -0.729 41.442 42.059 0.185 0.000 0.927 16 L HN -0.712 7.472 8.230 0.167 0.146 0.446 17 Y N -1.241 119.078 120.300 0.033 0.000 2.457 17 Y HA -0.154 4.436 4.550 0.066 0.000 0.292 17 Y C 2.048 177.966 175.900 0.030 0.000 1.125 17 Y CA 2.842 60.967 58.100 0.042 0.000 1.254 17 Y CB -0.759 37.717 38.460 0.026 0.000 1.012 17 Y HN -0.817 7.597 8.280 0.459 0.142 0.555 18 G N -1.534 107.334 108.800 0.113 0.000 2.498 18 G HA2 -0.303 3.690 3.960 0.056 0.000 0.219 18 G HA3 -0.303 3.622 3.960 -0.057 0.000 0.219 18 G C 1.641 176.533 174.900 -0.013 0.000 1.119 18 G CA 1.620 46.727 45.100 0.012 0.000 0.766 18 G HN -0.352 7.846 8.290 0.096 0.150 0.552 19 H N 2.276 121.375 119.070 0.049 0.000 2.524 19 H HA -0.073 4.499 4.556 0.027 0.000 0.282 19 H C 2.433 177.772 175.328 0.019 0.000 1.016 19 H CA 2.004 58.065 56.048 0.022 0.000 1.270 19 H CB -0.186 29.576 29.762 0.000 0.000 1.394 19 H HN -0.593 7.577 8.280 0.075 0.155 0.568 20 G N -1.846 107.033 108.800 0.131 0.000 2.534 20 G HA2 -0.168 3.833 3.960 0.069 0.000 0.217 20 G HA3 -0.168 3.844 3.960 0.087 0.000 0.217 20 G C 1.053 176.042 174.900 0.148 0.000 1.128 20 G CA 0.818 45.979 45.100 0.102 0.000 0.784 20 G HN 0.317 8.506 8.290 0.118 0.172 0.542 21 Q N 0.952 120.836 119.800 0.140 0.000 2.291 21 Q HA -0.233 4.230 4.340 0.205 0.000 0.205 21 Q C 1.320 177.406 176.000 0.143 0.000 0.970 21 Q CA 2.058 57.949 55.803 0.147 0.000 0.876 21 Q CB 0.138 28.926 28.738 0.083 0.000 0.935 21 Q HN -0.445 7.730 8.270 0.115 0.164 0.455 22 I N -2.318 118.322 120.570 0.116 0.000 2.676 22 I HA -0.323 3.898 4.170 0.085 0.000 0.259 22 I C 0.530 176.686 176.117 0.064 0.000 1.194 22 I CA 2.302 63.656 61.300 0.089 0.000 1.473 22 I CB -0.101 37.955 38.000 0.093 0.000 1.096 22 I HN -0.694 7.450 8.210 0.123 0.140 0.443 23 S N -2.085 113.651 115.700 0.060 0.000 2.470 23 S HA -0.119 4.335 4.470 -0.028 0.000 0.225 23 S C 1.865 176.442 174.600 -0.040 0.000 1.006 23 S CA 1.760 59.952 58.200 -0.012 0.000 0.934 23 S CB 0.244 63.418 63.200 -0.044 0.000 0.778 23 S HN -0.549 7.654 8.310 0.087 0.159 0.517 24 H N 1.787 120.886 119.070 0.049 0.000 2.548 24 H HA 0.015 4.645 4.556 0.122 0.000 0.268 24 H C 1.923 177.310 175.328 0.100 0.000 0.975 24 H CA 2.258 58.367 56.048 0.102 0.000 1.195 24 H CB 0.062 29.896 29.762 0.120 0.000 1.397 24 H HN -0.647 7.607 8.280 0.221 0.159 0.572 25 K N -0.484 120.010 120.400 0.156 0.000 2.360 25 K HA -0.244 4.155 4.320 0.132 0.000 0.201 25 K C 1.256 177.900 176.600 0.073 0.000 1.046 25 K CA 2.672 59.023 56.287 0.108 0.000 0.945 25 K CB -0.221 32.321 32.500 0.070 0.000 0.750 25 K HN -0.240 7.921 8.250 0.127 0.166 0.464 26 R N -4.397 116.119 120.500 0.028 0.000 2.240 26 R HA -0.113 4.216 4.340 -0.019 0.000 0.203 26 R C 1.018 177.321 176.300 0.004 0.000 1.011 26 R CA 1.998 58.081 56.100 -0.028 0.000 1.007 26 R CB -0.404 29.832 30.300 -0.106 0.000 0.911 26 R HN -0.813 7.422 8.270 0.010 0.041 0.468 27 H N 0.474 119.573 119.070 0.048 0.000 2.495 27 H HA -0.062 4.522 4.556 0.047 0.000 0.287 27 H C 0.954 176.341 175.328 0.098 0.000 1.033 27 H CA 2.454 58.547 56.048 0.075 0.000 1.307 27 H CB 0.489 30.334 29.762 0.137 0.000 1.401 27 H HN 0.016 8.223 8.280 0.176 0.179 0.555 28 K N -2.028 118.508 120.400 0.226 0.000 2.288 28 K HA -0.145 4.298 4.320 0.205 0.000 0.201 28 K C 1.409 178.156 176.600 0.244 0.000 1.048 28 K CA 2.509 58.921 56.287 0.208 0.000 0.956 28 K CB -1.005 31.600 32.500 0.174 0.000 0.746 28 K HN -0.726 7.501 8.250 0.195 0.140 0.461 29 T N 0.840 115.478 114.554 0.141 0.000 2.985 29 T HA -0.164 4.192 4.350 0.009 0.000 0.266 29 T C 1.629 176.425 174.700 0.161 0.000 1.076 29 T CA 3.842 65.984 62.100 0.069 0.000 1.135 29 T CB -0.248 68.592 68.868 -0.046 0.000 0.890 29 T HN -0.760 7.396 8.240 0.103 0.146 0.480 30 D N 0.757 121.259 120.400 0.169 0.000 2.277 30 D HA -0.072 4.644 4.640 0.126 0.000 0.208 30 D C 1.611 178.016 176.300 0.173 0.000 0.962 30 D CA 2.358 56.456 54.000 0.163 0.000 0.865 30 D CB -0.372 40.547 40.800 0.198 0.000 0.939 30 D HN 0.230 8.567 8.370 0.178 0.141 0.510 31 S N -0.172 115.652 115.700 0.207 0.000 2.453 31 S HA -0.126 4.400 4.470 0.094 0.000 0.231 31 S C 1.531 176.204 174.600 0.122 0.000 1.005 31 S CA 2.385 60.670 58.200 0.142 0.000 0.949 31 S CB -0.076 63.196 63.200 0.119 0.000 0.774 31 S HN -0.713 7.589 8.310 0.243 0.154 0.510 32 F N 1.259 121.228 119.950 0.030 0.000 2.502 32 F HA -0.118 4.420 4.527 0.019 0.000 0.298 32 F C 1.147 176.958 175.800 0.019 0.000 1.111 32 F CA 2.589 60.602 58.000 0.022 0.000 1.445 32 F CB 0.233 39.246 39.000 0.021 0.000 1.081 32 F HN -0.612 7.839 8.300 0.503 0.151 0.558 33 V N -0.293 119.728 119.914 0.179 0.000 2.759 33 V HA -0.326 3.862 4.120 0.113 0.000 0.256 33 V C 1.623 177.752 176.094 0.060 0.000 1.080 33 V CA 1.973 64.337 62.300 0.107 0.000 1.101 33 V CB -0.862 31.014 31.823 0.089 0.000 0.698 33 V HN -0.562 7.578 8.190 0.189 0.163 0.477 34 G N -0.617 108.206 108.800 0.037 0.000 2.534 34 G HA2 -0.176 3.791 3.960 0.012 0.000 0.217 34 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.217 34 G C 0.298 175.191 174.900 -0.012 0.000 1.128 34 G CA 1.555 46.657 45.100 0.004 0.000 0.784 34 G HN -0.570 7.599 8.290 0.044 0.148 0.542 35 L N -0.812 120.402 121.223 -0.015 0.000 2.291 35 L HA -0.123 4.191 4.340 -0.044 0.000 0.214 35 L C 0.622 177.496 176.870 0.007 0.000 1.120 35 L CA 0.502 55.329 54.840 -0.022 0.000 0.799 35 L CB 0.471 42.512 42.059 -0.030 0.000 0.925 35 L HN -0.372 7.689 8.230 0.002 0.171 0.446 36 M N 0.000 119.614 119.600 0.023 0.000 2.572 36 M HA 0.000 4.495 4.480 0.025 0.000 0.227 36 M CA 0.000 55.314 55.300 0.023 0.000 0.988 36 M CB 0.000 32.619 32.600 0.031 0.000 1.302 36 M HN 0.000 8.154 8.290 0.031 0.155 0.411