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 1y0j_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSLLKPARFM CLPCGIAFSS PSTLEAHQAY YCSHRI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.900 114.799 115.700 -0.001 0.000 3.949 2 S HA -0.217 4.251 4.470 -0.003 0.000 0.626 2 S C -0.188 174.411 174.600 -0.002 0.000 2.168 2 S CA 0.513 58.712 58.200 -0.002 0.000 4.124 2 S CB -0.051 63.148 63.200 -0.002 0.000 0.220 2 S HN -0.263 8.046 8.310 -0.001 0.000 0.750 3 L N -4.562 116.660 121.223 -0.001 0.000 2.678 3 L HA 0.314 4.655 4.340 0.000 0.000 0.211 3 L C 0.883 177.754 176.870 0.002 0.000 1.043 3 L CA -0.044 54.796 54.840 -0.000 0.000 0.881 3 L CB 0.615 42.673 42.059 -0.003 0.000 1.361 3 L HN 0.106 8.335 8.230 -0.002 0.000 0.484 4 L N -1.923 119.301 121.223 0.001 0.000 3.461 4 L HA -0.402 3.940 4.340 0.002 0.000 0.094 4 L C -0.260 176.613 176.870 0.005 0.000 4.424 4 L CA 2.128 56.970 54.840 0.003 0.000 0.523 4 L CB -1.075 40.986 42.059 0.004 0.000 3.542 4 L HN -0.027 8.202 8.230 -0.000 0.000 0.792 5 K N 0.666 121.071 120.400 0.008 0.000 2.258 5 K HA 0.239 4.568 4.320 0.013 0.000 0.284 5 K C -2.016 174.593 176.600 0.015 0.000 1.051 5 K CA -2.008 54.287 56.287 0.014 0.000 0.923 5 K CB 0.268 32.779 32.500 0.017 0.000 1.046 5 K HN -0.319 7.871 8.250 0.008 0.064 0.474 6 P HA 0.023 4.445 4.420 0.004 0.000 0.281 6 P C -1.416 175.908 177.300 0.039 0.000 1.286 6 P CA -0.232 62.878 63.100 0.016 0.000 0.772 6 P CB 0.431 32.138 31.700 0.013 0.000 0.862 7 A N 4.856 127.691 122.820 0.025 0.000 2.308 7 A HA 0.009 4.395 4.320 0.109 0.000 0.217 7 A C -0.472 177.113 177.584 0.001 0.000 1.216 7 A CA 0.399 52.468 52.037 0.054 0.000 0.864 7 A CB 0.523 19.541 19.000 0.031 0.000 0.902 7 A HN 0.306 8.457 8.150 0.002 0.000 0.499 8 R N -0.568 119.895 120.500 -0.062 0.000 2.294 8 R HA 0.178 4.236 4.340 -0.470 0.000 0.319 8 R C -0.734 175.489 176.300 -0.128 0.000 0.984 8 R CA -0.727 55.234 56.100 -0.230 0.000 0.861 8 R CB 0.222 30.415 30.300 -0.177 0.000 1.104 8 R HN -0.245 7.933 8.270 -0.025 0.077 0.451 9 F N -0.652 119.285 119.950 -0.022 0.000 2.881 9 F HA 0.336 4.831 4.527 -0.053 0.000 0.343 9 F C -2.020 173.767 175.800 -0.021 0.000 1.233 9 F CA -1.874 56.113 58.000 -0.022 0.000 1.262 9 F CB -0.072 38.940 39.000 0.020 0.000 0.980 9 F HN 0.300 7.846 8.300 -1.256 0.000 0.506 10 M N 0.732 120.264 119.600 -0.113 0.000 2.234 10 M HA 0.331 4.928 4.480 -0.021 -0.130 0.267 10 M C -1.561 174.666 176.300 -0.121 0.000 1.022 10 M CA -0.796 54.450 55.300 -0.089 0.000 0.993 10 M CB 2.146 34.678 32.600 -0.113 0.000 1.836 10 M HN -0.503 7.606 8.290 -0.188 0.069 0.479 11 C N 7.189 126.409 119.300 -0.133 0.000 2.653 11 C HA 0.121 4.534 4.460 -0.078 0.000 0.421 11 C C 1.493 176.449 174.990 -0.056 0.000 1.334 11 C CA 0.595 59.561 59.018 -0.087 0.000 1.885 11 C CB 0.391 28.105 27.740 -0.043 0.000 2.645 11 C HN 0.282 8.402 8.230 -0.183 0.000 0.601 12 L N 4.092 125.290 121.223 -0.042 0.000 2.049 12 L HA -0.147 4.168 4.340 -0.042 0.000 0.203 12 L C -0.336 176.524 176.870 -0.017 0.000 1.074 12 L CA 3.788 58.608 54.840 -0.034 0.000 0.749 12 L CB -2.226 39.813 42.059 -0.033 0.000 0.907 12 L HN 0.496 8.703 8.230 -0.039 0.000 0.439 13 P HA -0.108 4.315 4.420 0.005 0.000 0.216 13 P C 0.745 178.050 177.300 0.007 0.000 1.153 13 P CA 1.415 64.519 63.100 0.008 0.000 0.844 13 P CB -0.301 31.411 31.700 0.020 0.000 0.787 14 C N -4.092 115.211 119.300 0.005 0.000 2.462 14 C HA -0.106 4.336 4.460 -0.029 0.000 0.278 14 C C 1.367 176.323 174.990 -0.057 0.000 1.253 14 C CA 0.423 59.419 59.018 -0.037 0.000 1.713 14 C CB -0.883 26.838 27.740 -0.031 0.000 2.049 14 C HN -0.093 8.149 8.230 0.019 0.000 0.477 15 G N -1.420 107.354 108.800 -0.044 0.000 2.176 15 G HA2 -0.305 3.690 3.960 -0.032 0.000 0.232 15 G HA3 -0.305 3.638 3.960 -0.028 0.000 0.232 15 G C -1.057 173.822 174.900 -0.036 0.000 0.986 15 G CA 0.093 45.171 45.100 -0.036 0.000 0.643 15 G HN -0.194 7.970 8.290 -0.037 0.104 0.522 16 I N 1.599 122.138 120.570 -0.052 0.000 2.325 16 I HA -0.014 4.156 4.170 0.000 0.000 0.291 16 I C -1.425 174.713 176.117 0.034 0.000 1.019 16 I CA -0.527 60.769 61.300 -0.005 0.000 1.302 16 I CB 0.687 38.711 38.000 0.041 0.000 1.401 16 I HN -0.454 7.650 8.210 -0.073 0.062 0.485 17 A N 7.391 130.254 122.820 0.072 0.000 2.303 17 A HA 0.167 4.575 4.320 0.146 0.000 0.317 17 A C -1.441 176.281 177.584 0.230 0.000 1.149 17 A CA -0.584 51.543 52.037 0.150 0.000 0.822 17 A CB 1.618 20.689 19.000 0.118 0.000 1.131 17 A HN 0.112 8.284 8.150 0.037 0.000 0.493 18 F N 0.748 120.733 119.950 0.058 0.000 2.594 18 F HA 0.120 4.653 4.527 0.010 0.000 0.335 18 F C -0.028 175.784 175.800 0.020 0.000 1.058 18 F CA -0.592 57.427 58.000 0.032 0.000 0.981 18 F CB 3.459 42.459 39.000 0.001 0.000 1.289 18 F HN 0.512 9.096 8.300 0.474 0.000 0.490 19 S N -0.761 114.975 115.700 0.059 0.000 2.540 19 S HA -0.025 4.311 4.470 -0.223 0.000 0.222 19 S C -0.670 173.882 174.600 -0.081 0.000 1.008 19 S CA 0.573 58.715 58.200 -0.096 0.000 0.939 19 S CB 0.751 63.888 63.200 -0.105 0.000 0.865 19 S HN 0.440 8.760 8.310 0.016 0.000 0.499 20 S N 1.481 117.229 115.700 0.081 0.000 2.707 20 S HA 0.370 4.837 4.470 -0.004 0.000 0.303 20 S C -1.622 173.061 174.600 0.138 0.000 1.132 20 S CA -2.743 55.505 58.200 0.080 0.000 1.046 20 S CB 1.774 65.030 63.200 0.093 0.000 1.004 20 S HN -0.790 7.656 8.310 0.228 0.000 0.483 21 P HA -0.156 4.295 4.420 0.051 0.000 0.220 21 P C 0.744 178.064 177.300 0.034 0.000 1.148 21 P CA 1.565 64.695 63.100 0.051 0.000 0.803 21 P CB 0.235 31.962 31.700 0.045 0.000 0.782 22 S N -1.766 113.965 115.700 0.052 0.000 2.368 22 S HA -0.198 4.295 4.470 0.037 0.000 0.225 22 S C 1.803 176.445 174.600 0.069 0.000 1.030 22 S CA 3.674 61.905 58.200 0.052 0.000 0.999 22 S CB -0.705 62.527 63.200 0.053 0.000 0.844 22 S HN 0.236 8.546 8.310 0.055 0.033 0.459 23 T N 2.764 117.395 114.554 0.127 0.000 3.014 23 T HA -0.076 4.371 4.350 0.161 0.000 0.263 23 T C 1.315 175.999 174.700 -0.026 0.000 1.078 23 T CA 2.067 64.283 62.100 0.194 0.000 1.135 23 T CB -0.190 68.941 68.868 0.438 0.000 0.895 23 T HN -0.678 7.657 8.240 0.159 0.000 0.480 24 L N 2.815 123.882 121.223 -0.259 0.000 2.127 24 L HA -0.318 3.161 4.340 -1.435 0.000 0.211 24 L C 0.883 177.608 176.870 -0.243 0.000 1.089 24 L CA 3.306 57.771 54.840 -0.626 0.000 0.757 24 L CB -0.437 41.386 42.059 -0.393 0.000 0.899 24 L HN -0.428 7.650 8.230 -0.057 0.117 0.434 25 E N -0.861 119.288 120.200 -0.085 0.000 2.058 25 E HA -0.422 3.917 4.350 -0.019 0.000 0.194 25 E C 0.905 177.526 176.600 0.035 0.000 0.997 25 E CA 3.062 59.455 56.400 -0.013 0.000 0.801 25 E CB -0.200 29.508 29.700 0.013 0.000 0.746 25 E HN -0.520 7.782 8.360 -0.063 0.020 0.450 26 A N -2.758 120.110 122.820 0.080 0.000 1.969 26 A HA -0.236 4.198 4.320 0.191 0.000 0.218 26 A C 2.015 179.748 177.584 0.248 0.000 1.169 26 A CA 2.302 54.452 52.037 0.189 0.000 0.635 26 A CB -0.310 18.816 19.000 0.210 0.000 0.810 26 A HN -0.511 7.587 8.150 0.061 0.088 0.445 27 H N 0.658 119.738 119.070 0.015 0.000 2.326 27 H HA -0.310 4.381 4.556 0.226 0.000 0.301 27 H C 1.965 177.336 175.328 0.072 0.000 1.081 27 H CA 3.491 59.564 56.048 0.042 0.000 1.334 27 H CB 0.281 29.840 29.762 -0.338 0.000 1.385 27 H HN -0.306 7.895 8.280 0.065 0.118 0.504 28 Q N -3.778 116.136 119.800 0.191 0.000 2.482 28 Q HA -0.105 4.345 4.340 0.183 0.000 0.209 28 Q C -0.202 175.815 176.000 0.029 0.000 0.961 28 Q CA 1.092 56.971 55.803 0.126 0.000 0.945 28 Q CB 0.049 28.829 28.738 0.070 0.000 1.012 28 Q HN 0.023 8.367 8.270 0.124 0.000 0.515 29 A N -4.816 117.999 122.820 -0.008 0.000 2.431 29 A HA 0.223 4.615 4.320 -0.119 -0.143 0.239 29 A C -0.810 176.482 177.584 -0.487 0.000 1.230 29 A CA -0.080 51.851 52.037 -0.177 0.000 0.928 29 A CB 1.478 20.366 19.000 -0.187 0.000 1.006 29 A HN -0.578 7.386 8.150 0.063 0.224 0.520 30 Y N -2.511 117.695 120.300 -0.157 0.000 3.260 30 Y HA -0.026 4.276 4.550 -0.414 0.000 0.202 30 Y C 1.246 177.030 175.900 -0.193 0.000 0.962 30 Y CA 1.884 59.821 58.100 -0.273 0.000 1.582 30 Y CB 1.313 39.602 38.460 -0.286 0.000 1.478 30 Y HN -0.469 7.651 8.280 0.019 0.171 0.384 31 Y N 0.832 121.051 120.300 -0.136 0.000 2.070 31 Y HA -0.313 4.145 4.550 -0.153 0.000 0.280 31 Y C 2.087 177.901 175.900 -0.143 0.000 1.148 31 Y CA 3.551 61.495 58.100 -0.259 0.000 1.125 31 Y CB 0.402 38.403 38.460 -0.765 0.000 0.975 31 Y HN -0.319 7.976 8.280 0.026 0.000 0.492 32 C N -1.619 117.735 119.300 0.090 0.000 2.694 32 C HA 0.066 4.591 4.460 0.109 0.000 0.455 32 C C -1.420 173.603 174.990 0.055 0.000 1.293 32 C CA -2.014 57.058 59.018 0.090 0.000 1.614 32 C CB -3.271 24.529 27.740 0.099 0.000 2.015 32 C HN -0.346 7.898 8.230 0.024 0.000 0.608 33 S N -1.278 114.450 115.700 0.047 0.000 3.461 33 S HA -0.286 4.208 4.470 0.040 0.000 0.820 33 S C -0.618 173.989 174.600 0.012 0.000 1.142 33 S CA 0.676 58.898 58.200 0.036 0.000 1.078 33 S CB 0.153 63.377 63.200 0.041 0.000 0.674 33 S HN -0.103 8.117 8.310 0.061 0.127 0.333 34 H N 3.203 122.231 119.070 -0.069 0.000 3.332 34 H HA 0.058 4.630 4.556 -0.265 -0.176 0.235 34 H C -0.189 175.062 175.328 -0.128 0.000 1.633 34 H CA -1.375 54.579 56.048 -0.157 0.000 1.288 34 H CB -1.306 28.375 29.762 -0.135 0.000 1.547 34 H HN 0.249 8.604 8.280 0.124 0.000 0.622 35 R N -0.278 120.243 120.500 0.035 0.000 2.531 35 R HA 0.093 4.436 4.340 0.005 0.000 0.273 35 R C -1.757 174.539 176.300 -0.007 0.000 1.070 35 R CA -0.704 55.401 56.100 0.009 0.000 1.112 35 R CB 1.205 31.509 30.300 0.006 0.000 1.049 35 R HN -0.248 7.935 8.270 0.006 0.091 0.508 36 I N 0.000 120.561 120.570 -0.015 0.000 2.984 36 I HA 0.000 4.159 4.170 -0.019 0.000 0.288 36 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 36 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 36 I HN 0.000 8.201 8.210 -0.015 0.000 0.494