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 3bz1_1_F DATA FIRST_RESID 11 DATA SEQUENCE VSYPIFTVRW VAVHTLAVPT IFFLGAIAAM QFIQR 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 175.767 176.094 -0.546 0.000 1.182 11 V CA 0.000 62.003 62.300 -0.495 0.000 1.235 11 V CB 0.000 31.420 31.823 -0.671 0.000 1.184 12 S N 0.539 116.009 115.700 -0.385 0.000 2.891 12 S HA 0.509 4.979 4.470 0.000 0.000 0.186 12 S C -0.761 173.759 174.600 -0.133 0.000 1.401 12 S CA -0.329 57.741 58.200 -0.216 0.000 1.035 12 S CB -0.682 62.454 63.200 -0.105 0.000 1.293 12 S HN 0.429 nan 8.310 nan 0.000 0.493 13 Y N 3.322 123.625 120.300 0.006 0.000 2.578 13 Y HA 0.299 4.849 4.550 0.000 0.000 0.339 13 Y C -0.683 175.219 175.900 0.003 0.000 1.231 13 Y CA -1.790 56.314 58.100 0.006 0.000 1.461 13 Y CB -0.276 38.188 38.460 0.008 0.000 1.323 13 Y HN 0.444 nan 8.280 nan 0.000 0.590 14 P HA 0.433 nan 4.420 nan 0.000 0.297 14 P C 0.077 177.409 177.300 0.053 0.000 1.307 14 P CA -0.293 62.862 63.100 0.091 0.000 0.773 14 P CB 1.727 33.471 31.700 0.073 0.000 1.265 15 I N -1.883 118.694 120.570 0.012 0.000 4.791 15 I HA 0.118 4.288 4.170 0.000 0.000 0.235 15 I C 0.480 176.404 176.117 -0.323 0.000 1.007 15 I CA -0.241 60.975 61.300 -0.140 0.000 1.764 15 I CB -0.481 37.453 38.000 -0.111 0.000 1.526 15 I HN 0.010 nan 8.210 nan 0.000 0.462 16 F N 2.682 122.351 119.950 -0.468 0.000 2.546 16 F HA 0.112 4.639 4.527 0.000 0.000 0.388 16 F C 0.643 176.312 175.800 -0.218 0.000 1.051 16 F CA 0.646 58.279 58.000 -0.611 0.000 1.130 16 F CB -0.325 38.298 39.000 -0.630 0.000 1.044 16 F HN 0.052 nan 8.300 nan 0.000 0.553 17 T N 1.932 116.505 114.554 0.032 0.000 2.831 17 T HA 0.367 4.717 4.350 0.000 0.000 0.287 17 T C 0.652 175.471 174.700 0.199 0.000 1.070 17 T CA -0.551 61.618 62.100 0.114 0.000 1.010 17 T CB 1.539 70.463 68.868 0.093 0.000 1.264 17 T HN 0.274 nan 8.240 nan 0.000 0.532 18 V N 1.807 121.809 119.914 0.147 0.000 2.358 18 V HA 0.056 4.176 4.120 0.000 0.000 0.246 18 V C 2.656 178.840 176.094 0.150 0.000 1.047 18 V CA 2.615 65.001 62.300 0.142 0.000 1.035 18 V CB -0.703 31.174 31.823 0.090 0.000 0.658 18 V HN 0.848 nan 8.190 nan 0.000 0.452 19 R N -1.403 119.175 120.500 0.131 0.000 2.083 19 R HA -0.273 4.067 4.340 0.000 0.000 0.237 19 R C 2.116 178.507 176.300 0.152 0.000 1.137 19 R CA 2.591 58.755 56.100 0.107 0.000 0.951 19 R CB -0.701 29.647 30.300 0.080 0.000 0.851 19 R HN 0.736 nan 8.270 nan 0.000 0.434 20 W N 0.766 122.070 121.300 0.006 0.000 2.333 20 W HA -0.254 4.406 4.660 0.000 0.000 0.316 20 W C 1.849 178.411 176.519 0.072 0.000 1.215 20 W CA 1.929 59.283 57.345 0.015 0.000 1.278 20 W CB -0.531 28.858 29.460 -0.118 0.000 1.154 20 W HN -0.108 nan 8.180 nan 0.000 0.486 21 V N 1.706 121.801 119.914 0.302 0.000 2.219 21 V HA -0.397 3.723 4.120 0.000 0.000 0.248 21 V C 2.586 178.654 176.094 -0.043 0.000 1.053 21 V CA 2.766 65.129 62.300 0.104 0.000 1.009 21 V CB -2.026 29.928 31.823 0.220 0.000 0.636 21 V HN 0.410 nan 8.190 nan 0.000 0.445 22 A N -0.039 122.790 122.820 0.015 0.000 1.852 22 A HA -0.255 4.065 4.320 0.000 0.000 0.217 22 A C 2.357 179.902 177.584 -0.065 0.000 1.215 22 A CA 2.794 54.822 52.037 -0.014 0.000 0.641 22 A CB -1.204 17.799 19.000 0.004 0.000 0.838 22 A HN 0.350 nan 8.150 nan 0.000 0.450 23 V N -0.421 119.449 119.914 -0.073 0.000 2.357 23 V HA -0.382 3.738 4.120 0.000 0.000 0.257 23 V C 2.361 178.299 176.094 -0.260 0.000 1.082 23 V CA 2.816 65.032 62.300 -0.141 0.000 1.078 23 V CB -1.210 30.535 31.823 -0.130 0.000 0.663 23 V HN 0.753 nan 8.190 nan 0.000 0.455 24 H N -0.087 118.740 119.070 -0.405 0.000 2.448 24 H HA -0.038 4.518 4.556 0.000 0.000 0.292 24 H C 2.477 177.665 175.328 -0.233 0.000 1.035 24 H CA 1.579 57.380 56.048 -0.410 0.000 1.349 24 H CB -0.473 28.853 29.762 -0.728 0.000 1.425 24 H HN 0.649 nan 8.280 nan 0.000 0.539 25 T N -1.157 113.351 114.554 -0.077 0.000 2.849 25 T HA -0.129 4.221 4.350 0.000 0.000 0.270 25 T C 1.824 176.497 174.700 -0.045 0.000 1.066 25 T CA 1.269 63.343 62.100 -0.044 0.000 1.130 25 T CB -0.248 68.603 68.868 -0.029 0.000 0.864 25 T HN 0.257 nan 8.240 nan 0.000 0.481 26 L N -0.100 121.079 121.223 -0.073 0.000 2.388 26 L HA 0.419 4.759 4.340 0.000 0.000 0.209 26 L C 3.277 180.100 176.870 -0.079 0.000 1.061 26 L CA 0.628 55.426 54.840 -0.069 0.000 0.834 26 L CB -0.698 41.316 42.059 -0.074 0.000 1.029 26 L HN 0.304 nan 8.230 nan 0.000 0.473 27 A N 0.382 123.115 122.820 -0.143 0.000 1.877 27 A HA -0.137 4.183 4.320 0.000 0.000 0.216 27 A C 2.309 179.824 177.584 -0.115 0.000 1.186 27 A CA 1.794 53.723 52.037 -0.180 0.000 0.620 27 A CB -0.786 17.994 19.000 -0.366 0.000 0.822 27 A HN 0.134 nan 8.150 nan 0.000 0.443 28 V N 0.519 120.368 119.914 -0.108 0.000 2.261 28 V HA -0.161 3.959 4.120 0.000 0.000 0.246 28 V C 0.023 176.172 176.094 0.093 0.000 1.047 28 V CA 2.521 64.814 62.300 -0.012 0.000 1.015 28 V CB -1.643 30.180 31.823 0.000 0.000 0.642 28 V HN 0.383 nan 8.190 nan 0.000 0.446 29 P HA -0.126 nan 4.420 nan 0.000 0.214 29 P C 1.811 179.376 177.300 0.443 0.000 1.163 29 P CA 1.864 65.141 63.100 0.293 0.000 0.883 29 P CB -0.273 31.564 31.700 0.229 0.000 0.788 30 T N 0.112 114.795 114.554 0.215 0.000 2.536 30 T HA -0.235 4.115 4.350 0.000 0.000 0.263 30 T C 1.697 176.524 174.700 0.211 0.000 1.115 30 T CA 1.831 64.026 62.100 0.159 0.000 1.180 30 T CB -1.191 67.697 68.868 0.032 0.000 0.864 30 T HN -0.058 nan 8.240 nan 0.000 0.419 31 I N 0.606 121.257 120.570 0.136 0.000 2.236 31 I HA -0.132 4.038 4.170 0.000 0.000 0.249 31 I C 1.951 178.153 176.117 0.141 0.000 1.102 31 I CA 1.010 62.374 61.300 0.108 0.000 1.365 31 I CB -0.753 37.288 38.000 0.068 0.000 1.051 31 I HN 0.226 nan 8.210 nan 0.000 0.420 32 F N -0.036 119.959 119.950 0.074 0.000 2.216 32 F HA -0.240 4.287 4.527 0.000 0.000 0.300 32 F C 2.141 177.914 175.800 -0.046 0.000 1.085 32 F CA 1.479 59.481 58.000 0.004 0.000 1.326 32 F CB -0.373 38.611 39.000 -0.027 0.000 1.027 32 F HN -0.010 nan 8.300 nan 0.000 0.497 33 F N -0.149 119.790 119.950 -0.019 0.000 2.149 33 F HA -0.062 4.465 4.527 0.000 0.000 0.294 33 F C 2.189 177.923 175.800 -0.112 0.000 1.095 33 F CA 1.075 59.024 58.000 -0.084 0.000 1.276 33 F CB -0.707 38.307 39.000 0.024 0.000 1.023 33 F HN -0.184 nan 8.300 nan 0.000 0.480 34 L N -0.345 120.956 121.223 0.129 0.000 2.189 34 L HA -0.212 4.128 4.340 0.000 0.000 0.214 34 L C 2.585 179.446 176.870 -0.015 0.000 1.097 34 L CA 1.363 56.233 54.840 0.051 0.000 0.764 34 L CB -1.150 40.936 42.059 0.045 0.000 0.900 34 L HN 0.284 nan 8.230 nan 0.000 0.436 35 G N -1.046 107.702 108.800 -0.086 0.000 2.396 35 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 35 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 35 G C 1.761 176.547 174.900 -0.190 0.000 1.166 35 G CA 0.632 45.650 45.100 -0.137 0.000 0.793 35 G HN 0.442 nan 8.290 nan 0.000 0.533 36 A N 1.165 123.788 122.820 -0.328 0.000 1.851 36 A HA -0.023 4.297 4.320 0.000 0.000 0.216 36 A C 2.400 179.912 177.584 -0.120 0.000 1.195 36 A CA 1.507 53.358 52.037 -0.310 0.000 0.622 36 A CB -0.526 18.196 19.000 -0.464 0.000 0.831 36 A HN 0.351 nan 8.150 nan 0.000 0.444 37 I N -0.098 120.439 120.570 -0.055 0.000 2.118 37 I HA -0.337 3.833 4.170 0.000 0.000 0.241 37 I C 2.974 179.104 176.117 0.022 0.000 1.070 37 I CA 1.256 62.559 61.300 0.005 0.000 1.327 37 I CB -0.567 37.455 38.000 0.037 0.000 1.034 37 I HN 0.373 nan 8.210 nan 0.000 0.405 38 A N 0.786 123.623 122.820 0.028 0.000 1.997 38 A HA -0.249 4.071 4.320 0.000 0.000 0.221 38 A C 2.479 180.182 177.584 0.197 0.000 1.172 38 A CA 2.189 54.278 52.037 0.085 0.000 0.645 38 A CB -0.769 18.273 19.000 0.069 0.000 0.813 38 A HN 0.514 nan 8.150 nan 0.000 0.454 39 A N -0.906 121.987 122.820 0.121 0.000 1.970 39 A HA 0.045 4.365 4.320 0.000 0.000 0.216 39 A C 2.160 179.886 177.584 0.237 0.000 1.170 39 A CA 1.399 53.532 52.037 0.161 0.000 0.645 39 A CB -0.457 18.549 19.000 0.009 0.000 0.816 39 A HN 0.526 nan 8.150 nan 0.000 0.447 40 M N -0.466 119.201 119.600 0.113 0.000 2.213 40 M HA -0.172 4.308 4.480 0.000 0.000 0.263 40 M C 1.695 178.025 176.300 0.050 0.000 1.062 40 M CA 0.923 56.266 55.300 0.072 0.000 1.105 40 M CB -0.367 32.248 32.600 0.024 0.000 1.385 40 M HN 0.268 nan 8.290 nan 0.000 0.417 41 Q N -0.281 119.511 119.800 -0.015 0.000 2.522 41 Q HA -0.114 4.226 4.340 0.000 0.000 0.216 41 Q C 0.990 176.674 176.000 -0.526 0.000 0.986 41 Q CA 1.366 56.989 55.803 -0.300 0.000 0.901 41 Q CB -0.509 27.929 28.738 -0.501 0.000 0.954 41 Q HN 0.571 nan 8.270 nan 0.000 0.502 42 F N -1.174 118.765 119.950 -0.018 0.000 2.728 42 F HA 0.267 4.794 4.527 0.000 0.000 0.314 42 F C 0.883 176.675 175.800 -0.014 0.000 1.094 42 F CA -0.704 57.287 58.000 -0.015 0.000 1.217 42 F CB 0.281 39.271 39.000 -0.017 0.000 1.056 42 F HN -0.132 nan 8.300 nan 0.000 0.577 43 I N 2.039 122.685 120.570 0.126 0.000 2.836 43 I HA 0.079 4.249 4.170 0.000 0.000 0.285 43 I C 0.445 176.585 176.117 0.038 0.000 1.174 43 I CA 0.313 61.656 61.300 0.071 0.000 1.405 43 I CB 0.515 38.542 38.000 0.044 0.000 1.385 43 I HN 0.285 nan 8.210 nan 0.000 0.594 44 Q N 5.406 125.225 119.800 0.031 0.000 2.860 44 Q HA 0.748 5.088 4.340 0.000 0.000 0.401 44 Q C -1.126 174.881 176.000 0.012 0.000 0.669 44 Q CA -1.149 54.664 55.803 0.017 0.000 0.916 44 Q CB 1.755 30.505 28.738 0.020 0.000 1.310 44 Q HN 0.720 nan 8.270 nan 0.000 0.394 45 R N 0.000 120.506 120.500 0.010 0.000 0.000 45 R HA 0.000 4.340 4.340 0.000 0.000 0.000 45 R CA 0.000 56.104 56.100 0.007 0.000 0.000 45 R CB 0.000 30.303 30.300 0.004 0.000 0.000 45 R HN 0.000 nan 8.270 nan 0.000 0.000