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 3a0b_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 3.427 123.627 120.200 -0.001 0.000 2.204 2 E HA 0.608 4.958 4.350 0.000 0.000 0.276 2 E C -2.048 174.552 176.600 -0.001 0.000 0.974 2 E CA -1.131 55.269 56.400 -0.001 0.000 0.815 2 E CB 0.910 30.609 29.700 -0.001 0.000 1.119 2 E HN 0.505 nan 8.360 nan 0.000 0.393 3 P HA -0.091 nan 4.420 nan 0.000 0.271 3 P C -0.250 177.049 177.300 -0.001 0.000 1.212 3 P CA 0.003 63.102 63.100 -0.001 0.000 0.788 3 P CB 0.598 32.298 31.700 -0.001 0.000 0.865 4 N N 1.093 119.793 118.700 -0.001 0.000 2.419 4 N HA 0.173 4.913 4.740 0.000 0.000 0.277 4 N C -1.282 174.228 175.510 -0.001 0.000 1.006 4 N CA -1.776 51.273 53.050 -0.001 0.000 0.923 4 N CB 1.394 39.880 38.487 -0.001 0.000 1.140 4 N HN 0.272 nan 8.380 nan 0.000 0.488 5 P HA 0.018 nan 4.420 nan 0.000 0.219 5 P C 0.190 177.489 177.300 -0.002 0.000 1.154 5 P CA 0.698 63.797 63.100 -0.001 0.000 0.826 5 P CB 0.534 32.233 31.700 -0.001 0.000 0.795 6 N N 0.765 119.464 118.700 -0.001 0.000 2.617 6 N HA -0.027 4.713 4.740 0.000 0.000 0.198 6 N C 0.479 175.988 175.510 -0.002 0.000 1.317 6 N CA 0.402 53.451 53.050 -0.002 0.000 0.892 6 N CB -0.145 38.341 38.487 -0.002 0.000 1.041 6 N HN 0.164 nan 8.380 nan 0.000 0.450 7 R N 2.297 122.796 120.500 -0.002 0.000 4.306 7 R HA 0.071 4.411 4.340 0.000 0.000 0.266 7 R C 0.640 176.938 176.300 -0.002 0.000 1.624 7 R CA -0.138 55.961 56.100 -0.002 0.000 1.487 7 R CB -0.021 30.278 30.300 -0.001 0.000 1.441 7 R HN 0.366 nan 8.270 nan 0.000 0.750 8 Q N 1.153 120.952 119.800 -0.002 0.000 2.524 8 Q HA 0.216 4.556 4.340 0.000 0.000 0.246 8 Q C -1.832 174.167 176.000 -0.002 0.000 1.063 8 Q CA -1.328 54.474 55.803 -0.002 0.000 0.945 8 Q CB -0.443 28.293 28.738 -0.002 0.000 1.292 8 Q HN 0.110 nan 8.270 nan 0.000 0.518 9 P HA 0.080 nan 4.420 nan 0.000 0.271 9 P C -0.603 176.695 177.300 -0.003 0.000 1.218 9 P CA -0.404 62.695 63.100 -0.003 0.000 0.780 9 P CB 0.795 32.493 31.700 -0.003 0.000 0.901 10 V N 3.674 123.587 119.914 -0.002 0.000 2.389 10 V HA 0.092 4.212 4.120 0.000 0.000 0.264 10 V C 0.601 176.694 176.094 -0.002 0.000 1.049 10 V CA -0.534 61.765 62.300 -0.002 0.000 0.932 10 V CB 0.001 31.823 31.823 -0.001 0.000 1.011 10 V HN 0.636 nan 8.190 nan 0.000 0.475 11 E N 8.004 128.203 120.200 -0.003 0.000 2.338 11 E HA 0.347 4.697 4.350 0.000 0.000 0.272 11 E C -0.940 175.659 176.600 -0.002 0.000 1.029 11 E CA -0.549 55.849 56.400 -0.003 0.000 0.872 11 E CB 2.009 31.707 29.700 -0.004 0.000 1.015 11 E HN 0.520 nan 8.360 nan 0.000 0.417 12 L N 3.052 124.273 121.223 -0.003 0.000 2.982 12 L HA 0.174 4.514 4.340 0.000 0.000 0.262 12 L C -1.905 174.962 176.870 -0.006 0.000 0.932 12 L CA -0.401 54.438 54.840 -0.001 0.000 1.058 12 L CB 1.445 43.506 42.059 0.004 0.000 1.665 12 L HN 0.888 nan 8.230 nan 0.000 0.499 13 N N 3.332 122.026 118.700 -0.010 0.000 2.472 13 N HA 0.377 5.117 4.740 0.000 0.000 0.289 13 N C 0.653 176.142 175.510 -0.035 0.000 1.156 13 N CA -0.712 52.323 53.050 -0.025 0.000 0.940 13 N CB 1.149 39.617 38.487 -0.033 0.000 1.200 13 N HN 0.574 nan 8.380 nan 0.000 0.511 14 R N 0.233 120.691 120.500 -0.069 0.000 2.316 14 R HA -0.075 4.265 4.340 0.000 0.000 0.232 14 R C -0.212 175.937 176.300 -0.251 0.000 1.137 14 R CA 1.300 57.326 56.100 -0.123 0.000 1.012 14 R CB -0.571 29.633 30.300 -0.161 0.000 0.859 14 R HN 0.802 nan 8.270 nan 0.000 0.474 15 T N -1.384 113.058 114.554 -0.187 0.000 3.043 15 T HA 0.052 4.403 4.350 0.000 0.000 0.272 15 T C 1.188 175.908 174.700 0.033 0.000 0.990 15 T CA 0.191 62.188 62.100 -0.172 0.000 0.897 15 T CB 0.422 69.174 68.868 -0.192 0.000 1.111 15 T HN 0.112 nan 8.240 nan 0.000 0.529 16 S N 2.084 117.794 115.700 0.017 0.000 2.368 16 S HA -0.094 4.377 4.470 0.000 0.000 0.225 16 S C 2.051 176.694 174.600 0.073 0.000 1.030 16 S CA 1.488 59.709 58.200 0.034 0.000 0.999 16 S CB -0.250 62.960 63.200 0.016 0.000 0.844 16 S HN 0.551 nan 8.310 nan 0.000 0.459 17 L N -0.754 120.535 121.223 0.109 0.000 2.072 17 L HA 0.181 4.521 4.340 0.000 0.000 0.205 17 L C 2.003 178.983 176.870 0.182 0.000 1.079 17 L CA 1.660 56.577 54.840 0.128 0.000 0.752 17 L CB -1.646 40.497 42.059 0.140 0.000 0.906 17 L HN 0.132 nan 8.230 nan 0.000 0.436 18 Y N 0.353 120.651 120.300 -0.003 0.000 2.538 18 Y HA -0.136 4.414 4.550 0.000 0.000 0.287 18 Y C 2.128 178.027 175.900 -0.002 0.000 1.157 18 Y CA 1.290 59.389 58.100 -0.001 0.000 1.338 18 Y CB -0.620 37.840 38.460 -0.001 0.000 0.970 18 Y HN 0.257 nan 8.280 nan 0.000 0.564 19 L N -2.609 118.698 121.223 0.140 0.000 2.286 19 L HA 0.135 4.475 4.340 0.000 0.000 0.203 19 L C 2.596 179.489 176.870 0.039 0.000 1.068 19 L CA 0.880 55.763 54.840 0.072 0.000 0.811 19 L CB -0.788 41.304 42.059 0.054 0.000 0.989 19 L HN 0.084 nan 8.230 nan 0.000 0.467 20 G N -0.181 108.643 108.800 0.040 0.000 2.395 20 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 20 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 20 G C 1.499 176.401 174.900 0.004 0.000 1.177 20 G CA -0.021 45.089 45.100 0.017 0.000 0.794 20 G HN 0.060 nan 8.290 nan 0.000 0.532 21 L N 0.518 121.744 121.223 0.005 0.000 2.089 21 L HA -0.054 4.286 4.340 0.000 0.000 0.213 21 L C 2.631 179.478 176.870 -0.038 0.000 1.079 21 L CA 1.483 56.309 54.840 -0.024 0.000 0.758 21 L CB -0.680 41.346 42.059 -0.055 0.000 0.891 21 L HN 0.321 nan 8.230 nan 0.000 0.433 22 L N -0.658 120.545 121.223 -0.034 0.000 1.950 22 L HA -0.239 4.102 4.340 0.000 0.000 0.210 22 L C 2.596 179.456 176.870 -0.018 0.000 1.079 22 L CA 1.530 56.351 54.840 -0.032 0.000 0.754 22 L CB -0.542 41.505 42.059 -0.020 0.000 0.889 22 L HN 0.231 nan 8.230 nan 0.000 0.433 23 L N 0.357 121.573 121.223 -0.012 0.000 2.082 23 L HA -0.322 4.019 4.340 0.000 0.000 0.223 23 L C 2.234 179.090 176.870 -0.022 0.000 1.086 23 L CA 2.666 57.497 54.840 -0.016 0.000 0.793 23 L CB -0.879 41.170 42.059 -0.017 0.000 0.896 23 L HN 0.551 nan 8.230 nan 0.000 0.441 24 I N -1.681 118.877 120.570 -0.020 0.000 2.277 24 I HA -0.210 3.960 4.170 0.000 0.000 0.243 24 I C 2.377 178.489 176.117 -0.008 0.000 1.094 24 I CA 1.525 62.812 61.300 -0.021 0.000 1.393 24 I CB 0.001 37.990 38.000 -0.018 0.000 1.078 24 I HN 0.446 nan 8.210 nan 0.000 0.417 25 L N 0.264 121.481 121.223 -0.009 0.000 2.083 25 L HA -0.175 4.165 4.340 0.000 0.000 0.209 25 L C 2.515 179.393 176.870 0.014 0.000 1.083 25 L CA 1.318 56.157 54.840 -0.001 0.000 0.752 25 L CB -0.122 41.928 42.059 -0.015 0.000 0.899 25 L HN 0.241 nan 8.230 nan 0.000 0.433 26 V N -0.349 119.570 119.914 0.009 0.000 2.323 26 V HA -0.230 3.890 4.120 0.000 0.000 0.244 26 V C 2.322 178.437 176.094 0.035 0.000 1.041 26 V CA 1.502 63.815 62.300 0.022 0.000 1.025 26 V CB -0.124 31.706 31.823 0.012 0.000 0.656 26 V HN 0.426 nan 8.190 nan 0.000 0.451 27 L N 0.407 121.637 121.223 0.012 0.000 2.089 27 L HA -0.205 4.135 4.340 0.000 0.000 0.213 27 L C 2.517 179.425 176.870 0.063 0.000 1.079 27 L CA 2.744 57.581 54.840 -0.004 0.000 0.758 27 L CB -1.299 40.723 42.059 -0.061 0.000 0.891 27 L HN 0.471 nan 8.230 nan 0.000 0.433 28 A N -0.046 122.817 122.820 0.072 0.000 1.834 28 A HA -0.278 4.043 4.320 0.000 0.000 0.216 28 A C 2.199 179.879 177.584 0.160 0.000 1.203 28 A CA 1.782 53.894 52.037 0.124 0.000 0.621 28 A CB -1.090 17.954 19.000 0.073 0.000 0.841 28 A HN 0.410 nan 8.150 nan 0.000 0.446 29 L N -0.307 120.985 121.223 0.114 0.000 2.030 29 L HA -0.259 4.081 4.340 0.000 0.000 0.222 29 L C 2.414 179.385 176.870 0.169 0.000 1.082 29 L CA 2.495 57.408 54.840 0.122 0.000 0.785 29 L CB -0.595 41.518 42.059 0.089 0.000 0.895 29 L HN 0.573 nan 8.230 nan 0.000 0.439 30 L N -1.906 119.425 121.223 0.180 0.000 1.921 30 L HA -0.273 4.067 4.340 0.000 0.000 0.219 30 L C 2.190 179.257 176.870 0.328 0.000 1.081 30 L CA 1.769 56.748 54.840 0.232 0.000 0.771 30 L CB -0.617 41.559 42.059 0.194 0.000 0.888 30 L HN 0.184 nan 8.230 nan 0.000 0.433 31 F N 0.680 120.659 119.950 0.049 0.000 2.549 31 F HA -0.206 4.321 4.527 0.000 0.000 0.295 31 F C 2.655 178.500 175.800 0.074 0.000 1.124 31 F CA 1.146 59.126 58.000 -0.034 0.000 1.482 31 F CB -0.613 38.338 39.000 -0.081 0.000 1.108 31 F HN 0.375 nan 8.300 nan 0.000 0.602 32 S N -0.870 115.028 115.700 0.331 0.000 2.325 32 S HA -0.168 4.302 4.470 0.000 0.000 0.213 32 S C 2.386 177.073 174.600 0.145 0.000 1.031 32 S CA 1.440 59.813 58.200 0.288 0.000 0.984 32 S CB -0.827 62.462 63.200 0.149 0.000 0.939 32 S HN 0.267 nan 8.310 nan 0.000 0.438 33 S N 1.324 117.093 115.700 0.114 0.000 2.389 33 S HA -0.197 4.274 4.470 0.000 0.000 0.231 33 S C 1.556 176.065 174.600 -0.150 0.000 1.052 33 S CA 2.025 60.232 58.200 0.012 0.000 1.053 33 S CB -1.095 62.023 63.200 -0.136 0.000 0.886 33 S HN 0.735 nan 8.310 nan 0.000 0.456 34 Y N -0.075 120.129 120.300 -0.161 0.000 2.680 34 Y HA 0.087 4.637 4.550 0.000 0.000 0.303 34 Y C 1.641 177.361 175.900 -0.300 0.000 1.166 34 Y CA 0.336 58.255 58.100 -0.303 0.000 1.344 34 Y CB -0.600 37.507 38.460 -0.588 0.000 1.002 34 Y HN 0.245 nan 8.280 nan 0.000 0.537 35 F N -2.726 117.210 119.950 -0.024 0.000 2.315 35 F HA -0.025 4.503 4.527 0.001 0.000 0.284 35 F C 1.638 177.430 175.800 -0.014 0.000 1.049 35 F CA 0.003 57.963 58.000 -0.067 0.000 1.323 35 F CB -0.339 38.556 39.000 -0.175 0.000 1.113 35 F HN -0.096 nan 8.300 nan 0.000 0.544 36 F N 0.657 120.713 119.950 0.177 0.000 2.269 36 F HA -0.118 4.409 4.527 0.000 0.000 0.301 36 F C 1.372 177.182 175.800 0.017 0.000 1.082 36 F CA 0.739 58.782 58.000 0.073 0.000 1.360 36 F CB -1.035 37.986 39.000 0.035 0.000 1.041 36 F HN -0.007 nan 8.300 nan 0.000 0.512 37 N N 0.000 118.790 118.700 0.150 0.000 1.763 37 N HA 0.000 4.740 4.740 0.000 0.000 0.220 37 N CA 0.000 53.070 53.050 0.034 0.000 0.885 37 N CB 0.000 38.518 38.487 0.052 0.000 1.341 37 N HN 0.000 nan 8.380 nan 0.000 0.667