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 2p4p_1_B DATA FIRST_RESID 6 DATA SEQUENCE DSWLIDGATP LEDVXRALNI HTFPRDENYE TIGGFXXYXL RXIPXXTDFV DATA SEQUENCE LYDXYXFEII DTENFRIDQL XVSFRXD 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 6 D HA 0.000 nan 4.640 nan 0.000 0.000 6 D C 0.000 176.257 176.300 -0.072 0.000 0.000 6 D CA 0.000 53.962 54.000 -0.062 0.000 0.000 6 D CB 0.000 40.788 40.800 -0.021 0.000 0.000 7 S N -0.524 115.155 115.700 -0.034 0.000 2.548 7 S HA 0.537 5.008 4.470 0.000 0.000 0.276 7 S C -2.104 172.561 174.600 0.108 0.000 1.129 7 S CA -0.583 57.624 58.200 0.013 0.000 0.931 7 S CB 1.910 65.118 63.200 0.014 0.000 1.068 7 S HN 0.362 nan 8.310 nan 0.000 0.480 8 W N 4.541 125.769 121.300 -0.120 0.000 2.683 8 W HA 0.578 5.238 4.660 0.000 0.000 0.329 8 W C -1.915 174.559 176.519 -0.073 0.000 1.037 8 W CA -1.327 55.956 57.345 -0.103 0.000 1.232 8 W CB 0.710 30.085 29.460 -0.141 0.000 1.390 8 W HN 0.378 nan 8.180 nan 0.000 0.465 9 L N 7.763 129.043 121.223 0.096 0.000 2.281 9 L HA 0.479 4.819 4.340 0.000 0.000 0.285 9 L C -0.175 176.520 176.870 -0.291 0.000 1.074 9 L CA -0.464 54.327 54.840 -0.082 0.000 0.817 9 L CB 0.431 42.494 42.059 0.007 0.000 1.168 9 L HN 0.390 nan 8.230 nan 0.000 0.434 10 I N 2.523 122.902 120.570 -0.319 0.000 2.769 10 I HA 0.261 4.431 4.170 0.000 0.000 0.298 10 I C -0.593 175.404 176.117 -0.199 0.000 1.128 10 I CA -0.932 60.135 61.300 -0.389 0.000 1.031 10 I CB 2.731 40.383 38.000 -0.579 0.000 1.235 10 I HN 0.384 nan 8.210 nan 0.000 0.423 11 D N 3.263 123.567 120.400 -0.161 0.000 2.350 11 D HA 0.185 4.826 4.640 0.000 0.000 0.249 11 D C 1.129 177.377 176.300 -0.086 0.000 1.119 11 D CA 0.149 54.093 54.000 -0.094 0.000 0.886 11 D CB 1.731 42.490 40.800 -0.068 0.000 1.195 11 D HN 0.752 nan 8.370 nan 0.000 0.437 12 G N 1.636 110.403 108.800 -0.055 0.000 2.448 12 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 12 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 12 G C 1.218 176.096 174.900 -0.036 0.000 1.127 12 G CA 0.763 45.838 45.100 -0.041 0.000 0.766 12 G HN 0.532 nan 8.290 nan 0.000 0.552 13 A N 0.050 122.855 122.820 -0.025 0.000 2.238 13 A HA 0.310 4.630 4.320 0.000 0.000 0.208 13 A C 1.296 178.878 177.584 -0.004 0.000 1.177 13 A CA 0.496 52.533 52.037 -0.001 0.000 0.804 13 A CB -0.318 18.691 19.000 0.016 0.000 0.823 13 A HN 0.200 nan 8.150 nan 0.000 0.482 14 T N 3.268 117.794 114.554 -0.047 0.000 2.902 14 T HA 0.289 4.639 4.350 0.000 0.000 0.301 14 T C -2.548 172.109 174.700 -0.072 0.000 1.012 14 T CA -0.510 61.553 62.100 -0.060 0.000 1.151 14 T CB 0.432 69.227 68.868 -0.122 0.000 0.946 14 T HN 0.127 nan 8.240 nan 0.000 0.542 15 P HA 0.010 nan 4.420 nan 0.000 0.264 15 P C 0.954 178.142 177.300 -0.186 0.000 1.183 15 P CA -0.303 62.751 63.100 -0.078 0.000 0.763 15 P CB 0.404 32.137 31.700 0.055 0.000 0.807 16 L N 4.718 125.768 121.223 -0.288 0.000 1.990 16 L HA -0.257 4.083 4.340 0.000 0.000 0.213 16 L C 1.858 178.476 176.870 -0.420 0.000 1.072 16 L CA 2.175 56.796 54.840 -0.365 0.000 0.755 16 L CB -1.184 40.643 42.059 -0.386 0.000 0.889 16 L HN 0.264 nan 8.230 nan 0.000 0.432 17 E N -0.022 119.999 120.200 -0.297 0.000 2.171 17 E HA -0.224 4.126 4.350 0.000 0.000 0.197 17 E C 1.891 178.377 176.600 -0.191 0.000 0.997 17 E CA 1.445 57.708 56.400 -0.228 0.000 0.810 17 E CB -0.347 29.351 29.700 -0.005 0.000 0.738 17 E HN 0.594 nan 8.360 nan 0.000 0.467 18 D N -0.516 119.800 120.400 -0.140 0.000 2.123 18 D HA -0.048 4.592 4.640 0.000 0.000 0.200 18 D C 0.715 176.950 176.300 -0.109 0.000 0.976 18 D CA 0.446 54.397 54.000 -0.082 0.000 0.831 18 D CB -0.092 40.678 40.800 -0.049 0.000 0.974 18 D HN -0.019 nan 8.370 nan 0.000 0.469 22 A N 1.208 124.033 122.820 0.009 0.000 1.978 22 A HA 0.026 4.347 4.320 0.000 0.000 0.220 22 A C 1.588 179.211 177.584 0.065 0.000 1.170 22 A CA 1.574 53.664 52.037 0.088 0.000 0.636 22 A CB -0.524 18.640 19.000 0.273 0.000 0.810 22 A HN 0.258 nan 8.150 nan 0.000 0.448 23 L N -1.098 120.137 121.223 0.020 0.000 2.592 23 L HA 0.081 4.422 4.340 0.000 0.000 0.227 23 L C 0.037 176.984 176.870 0.129 0.000 1.127 23 L CA -0.078 54.751 54.840 -0.018 0.000 0.884 23 L CB -0.331 41.557 42.059 -0.286 0.000 1.065 23 L HN 0.411 nan 8.230 nan 0.000 0.457 24 N N 0.870 119.583 118.700 0.021 0.000 2.754 24 N HA -0.175 4.565 4.740 0.000 0.000 0.248 24 N C -0.234 175.207 175.510 -0.115 0.000 1.093 24 N CA 0.728 53.748 53.050 -0.049 0.000 0.699 24 N CB -1.379 37.195 38.487 0.145 0.000 1.016 24 N HN 0.325 nan 8.380 nan 0.000 0.552 25 I N 1.428 121.935 120.570 -0.104 0.000 2.291 25 I HA 0.099 4.269 4.170 0.000 0.000 0.290 25 I C 1.532 177.663 176.117 0.024 0.000 1.050 25 I CA -0.445 60.904 61.300 0.082 0.000 1.245 25 I CB 0.648 38.785 38.000 0.230 0.000 1.405 25 I HN 0.098 nan 8.210 nan 0.000 0.478 26 H N 3.387 122.637 119.070 0.299 0.000 2.595 26 H HA 0.092 4.648 4.556 0.001 0.000 0.265 26 H C 0.554 176.027 175.328 0.241 0.000 0.953 26 H CA 0.376 56.587 56.048 0.271 0.000 1.197 26 H CB 0.554 30.412 29.762 0.160 0.000 1.438 26 H HN 0.485 nan 8.280 nan 0.000 0.531 27 T N 0.017 114.789 114.554 0.364 0.000 2.788 27 T HA 0.499 4.850 4.350 0.000 0.000 0.296 27 T C -0.474 174.465 174.700 0.397 0.000 1.009 27 T CA -0.834 61.404 62.100 0.231 0.000 0.949 27 T CB 0.078 69.063 68.868 0.194 0.000 0.946 27 T HN 0.167 nan 8.240 nan 0.000 0.453 28 F N 0.057 120.074 119.950 0.111 0.000 2.654 28 F HA 0.792 5.319 4.527 0.001 0.000 0.308 28 F C -3.279 172.476 175.800 -0.075 0.000 1.108 28 F CA -2.887 55.105 58.000 -0.014 0.000 0.957 28 F CB 0.068 38.899 39.000 -0.282 0.000 1.309 28 F HN 0.257 nan 8.300 nan 0.000 0.446 29 P HA 0.377 nan 4.420 nan 0.000 0.271 29 P C -1.195 176.093 177.300 -0.021 0.000 1.216 29 P CA -0.349 62.775 63.100 0.040 0.000 0.771 29 P CB 0.719 32.536 31.700 0.194 0.000 0.864 30 R N 1.047 121.488 120.500 -0.099 0.000 2.764 30 R HA 0.662 5.002 4.340 0.000 0.000 0.270 30 R C -1.307 174.924 176.300 -0.115 0.000 1.014 30 R CA -0.883 55.158 56.100 -0.098 0.000 0.904 30 R CB 1.435 31.678 30.300 -0.095 0.000 1.236 30 R HN 0.368 nan 8.270 nan 0.000 0.466 31 D N -0.231 120.108 120.400 -0.103 0.000 2.831 31 D HA 0.162 4.802 4.640 0.000 0.000 0.240 31 D C 0.065 176.335 176.300 -0.050 0.000 1.183 31 D CA -0.715 53.234 54.000 -0.085 0.000 1.079 31 D CB 0.519 41.258 40.800 -0.101 0.000 1.262 31 D HN 0.667 nan 8.370 nan 0.000 0.634 32 E N -1.121 119.059 120.200 -0.033 0.000 2.479 32 E HA 0.145 4.495 4.350 0.000 0.000 0.193 32 E C -0.393 176.213 176.600 0.010 0.000 1.049 32 E CA -0.142 56.251 56.400 -0.010 0.000 0.870 32 E CB 0.090 29.785 29.700 -0.007 0.000 0.944 32 E HN 0.205 nan 8.360 nan 0.000 0.492 33 N N 0.464 119.166 118.700 0.004 0.000 2.487 33 N HA 0.043 4.783 4.740 0.000 0.000 0.292 33 N C -0.710 174.832 175.510 0.054 0.000 1.108 33 N CA -0.466 52.607 53.050 0.038 0.000 0.956 33 N CB 0.677 39.178 38.487 0.025 0.000 1.176 33 N HN 0.033 nan 8.380 nan 0.000 0.484 34 Y N 0.953 121.249 120.300 -0.006 0.000 2.712 34 Y HA 0.003 4.554 4.550 0.000 0.000 0.333 34 Y C 0.241 176.139 175.900 -0.002 0.000 1.225 34 Y CA 0.585 58.683 58.100 -0.002 0.000 1.499 34 Y CB 0.381 38.839 38.460 -0.003 0.000 1.288 34 Y HN 0.480 nan 8.280 nan 0.000 0.575 35 E N 2.830 122.562 120.200 -0.779 0.000 2.343 35 E HA 0.492 4.842 4.350 0.000 0.000 0.270 35 E C -1.103 175.120 176.600 -0.629 0.000 0.895 35 E CA -0.603 55.492 56.400 -0.508 0.000 0.767 35 E CB 1.631 31.186 29.700 -0.241 0.000 1.248 35 E HN 0.675 nan 8.360 nan 0.000 0.440 36 T N 0.349 114.713 114.554 -0.316 0.000 2.926 36 T HA 0.368 4.719 4.350 0.000 0.000 0.289 36 T C 0.946 175.564 174.700 -0.137 0.000 1.054 36 T CA -0.641 61.329 62.100 -0.217 0.000 1.015 36 T CB 0.950 69.762 68.868 -0.092 0.000 1.167 36 T HN 0.422 nan 8.240 nan 0.000 0.526 37 I N 1.665 122.155 120.570 -0.133 0.000 2.202 37 I HA 0.136 4.307 4.170 0.000 0.000 0.242 37 I C 2.465 178.566 176.117 -0.026 0.000 1.091 37 I CA 2.194 63.428 61.300 -0.111 0.000 1.368 37 I CB -1.057 36.854 38.000 -0.149 0.000 1.058 37 I HN 0.917 nan 8.210 nan 0.000 0.410 38 G N -0.025 108.756 108.800 -0.032 0.000 2.505 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 38 G C 1.710 176.607 174.900 -0.004 0.000 1.145 38 G CA 0.809 45.901 45.100 -0.013 0.000 0.761 38 G HN 0.597 nan 8.290 nan 0.000 0.571 39 G N 0.341 109.141 108.800 0.001 0.000 2.418 39 G HA2 -0.005 3.955 3.960 0.000 0.000 0.217 39 G HA3 -0.005 3.955 3.960 0.000 0.000 0.217 39 G C 0.839 175.771 174.900 0.053 0.000 1.158 39 G CA 0.528 45.638 45.100 0.017 0.000 0.771 39 G HN 0.391 nan 8.290 nan 0.000 0.545 53 D N 2.588 123.037 120.400 0.082 0.000 2.478 53 D HA 0.480 5.120 4.640 0.000 0.000 0.234 53 D C -0.035 176.346 176.300 0.136 0.000 1.154 53 D CA 0.676 54.690 54.000 0.023 0.000 0.874 53 D CB 0.245 41.026 40.800 -0.031 0.000 1.198 53 D HN 0.624 nan 8.370 nan 0.000 0.455 54 F N -1.276 118.698 119.950 0.040 0.000 2.626 54 F HA 0.680 5.207 4.527 0.000 0.000 0.311 54 F C -1.347 174.503 175.800 0.082 0.000 1.088 54 F CA -1.227 56.819 58.000 0.077 0.000 0.949 54 F CB 0.934 39.986 39.000 0.087 0.000 1.322 54 F HN 0.037 nan 8.300 nan 0.000 0.461 55 V N 3.218 123.375 119.914 0.406 0.000 2.540 55 V HA 0.492 4.612 4.120 0.000 0.000 0.302 55 V C -0.445 175.984 176.094 0.560 0.000 1.035 55 V CA -0.800 61.689 62.300 0.315 0.000 0.873 55 V CB 1.787 33.692 31.823 0.136 0.000 0.992 55 V HN 0.748 nan 8.190 nan 0.000 0.428 56 L N 5.117 126.626 121.223 0.476 0.000 2.296 56 L HA 0.617 4.957 4.340 0.000 0.000 0.286 56 L C -1.169 176.022 176.870 0.534 0.000 1.023 56 L CA -0.522 54.607 54.840 0.481 0.000 0.812 56 L CB 1.207 43.475 42.059 0.348 0.000 1.223 56 L HN 0.632 nan 8.230 nan 0.000 0.421 57 Y N 3.197 123.809 120.300 0.520 0.000 2.479 57 Y HA 0.249 4.800 4.550 0.000 0.000 0.338 57 Y C 0.028 176.216 175.900 0.480 0.000 1.055 57 Y CA -0.527 57.867 58.100 0.491 0.000 1.023 57 Y CB 1.358 40.157 38.460 0.565 0.000 1.287 57 Y HN 0.783 nan 8.280 nan 0.000 0.447 63 E N 4.127 124.463 120.200 0.226 0.000 2.175 63 E HA 0.591 4.941 4.350 0.000 0.000 0.278 63 E C -0.598 176.086 176.600 0.139 0.000 0.969 63 E CA -0.694 55.827 56.400 0.202 0.000 0.796 63 E CB 1.225 31.002 29.700 0.129 0.000 1.104 63 E HN 0.584 nan 8.360 nan 0.000 0.395 64 I N 6.244 126.890 120.570 0.127 0.000 2.505 64 I HA -0.059 4.111 4.170 0.000 0.000 0.287 64 I C 0.967 177.118 176.117 0.056 0.000 1.104 64 I CA -0.221 61.124 61.300 0.075 0.000 1.387 64 I CB 0.397 38.431 38.000 0.056 0.000 1.404 64 I HN 0.673 nan 8.210 nan 0.000 0.528 65 I N 3.670 124.261 120.570 0.035 0.000 2.731 65 I HA 0.106 4.276 4.170 0.000 0.000 0.260 65 I C 0.603 176.727 176.117 0.011 0.000 1.138 65 I CA 1.088 62.401 61.300 0.022 0.000 1.461 65 I CB -0.539 37.468 38.000 0.011 0.000 1.128 65 I HN 0.595 nan 8.210 nan 0.000 0.438 66 D N 0.112 120.514 120.400 0.004 0.000 2.859 66 D HA 0.292 4.932 4.640 0.000 0.000 0.223 66 D C -0.647 175.646 176.300 -0.011 0.000 1.218 66 D CA -0.260 53.736 54.000 -0.007 0.000 0.850 66 D CB 1.929 42.720 40.800 -0.015 0.000 1.656 66 D HN 0.030 nan 8.370 nan 0.000 0.484 67 T N 0.140 114.683 114.554 -0.019 0.000 2.824 67 T HA 0.788 5.138 4.350 0.000 0.000 0.280 67 T C -0.269 174.392 174.700 -0.064 0.000 0.995 67 T CA -0.746 61.337 62.100 -0.029 0.000 1.009 67 T CB 1.803 70.660 68.868 -0.017 0.000 0.955 67 T HN 0.291 nan 8.240 nan 0.000 0.452 68 E N 1.628 121.778 120.200 -0.085 0.000 2.304 68 E HA 0.437 4.787 4.350 0.000 0.000 0.277 68 E C -0.487 176.005 176.600 -0.180 0.000 0.898 68 E CA -0.338 55.984 56.400 -0.131 0.000 0.764 68 E CB 1.209 30.856 29.700 -0.088 0.000 1.216 68 E HN 0.752 nan 8.360 nan 0.000 0.419 69 N N 4.140 122.633 118.700 -0.345 0.000 2.740 69 N HA -0.252 4.489 4.740 0.000 0.000 0.248 69 N C -0.785 174.539 175.510 -0.310 0.000 1.062 69 N CA 1.322 54.105 53.050 -0.445 0.000 0.704 69 N CB -1.280 37.108 38.487 -0.166 0.000 0.968 69 N HN 0.641 nan 8.380 nan 0.000 0.547 70 F N -3.913 116.036 119.950 -0.002 0.000 2.794 70 F HA -0.334 4.193 4.527 0.000 0.000 0.335 70 F C 0.882 176.680 175.800 -0.003 0.000 0.653 70 F CA 1.232 59.230 58.000 -0.003 0.000 1.266 70 F CB -1.589 37.410 39.000 -0.002 0.000 1.666 70 F HN 0.312 nan 8.300 nan 0.000 0.314 71 R N 0.292 120.839 120.500 0.079 0.000 2.854 71 R HA 0.704 5.045 4.340 0.000 0.000 0.271 71 R C -0.017 176.293 176.300 0.017 0.000 0.996 71 R CA -1.115 55.016 56.100 0.052 0.000 0.961 71 R CB 1.418 31.740 30.300 0.037 0.000 1.182 71 R HN 0.104 nan 8.270 nan 0.000 0.479 72 I N 1.671 122.249 120.570 0.014 0.000 2.505 72 I HA -0.076 4.094 4.170 0.000 0.000 0.287 72 I C 1.145 177.258 176.117 -0.007 0.000 1.104 72 I CA 0.431 61.733 61.300 0.003 0.000 1.387 72 I CB 0.488 38.491 38.000 0.005 0.000 1.404 72 I HN 0.627 nan 8.210 nan 0.000 0.528 73 D N 4.422 124.813 120.400 -0.014 0.000 2.269 73 D HA -0.001 4.640 4.640 0.000 0.000 0.220 73 D C 0.251 176.536 176.300 -0.026 0.000 0.962 73 D CA 1.160 55.147 54.000 -0.022 0.000 0.884 73 D CB 0.599 41.381 40.800 -0.030 0.000 1.023 73 D HN 0.394 nan 8.370 nan 0.000 0.484 74 Q N 0.053 119.840 119.800 -0.022 0.000 2.375 74 Q HA 0.530 4.870 4.340 0.000 0.000 0.271 74 Q C -0.639 175.352 176.000 -0.014 0.000 1.074 74 Q CA -0.831 54.955 55.803 -0.028 0.000 0.808 74 Q CB 2.705 31.428 28.738 -0.025 0.000 1.327 74 Q HN 0.273 nan 8.270 nan 0.000 0.441 78 S N 3.049 118.673 115.700 -0.127 0.000 2.651 78 S HA 0.877 5.348 4.470 0.000 0.000 0.279 78 S C -0.991 173.650 174.600 0.068 0.000 1.148 78 S CA -0.764 57.407 58.200 -0.048 0.000 0.837 78 S CB 1.818 65.006 63.200 -0.020 0.000 1.138 78 S HN 0.428 nan 8.310 nan 0.000 0.478 79 F N 2.997 122.983 119.950 0.059 0.000 2.578 79 F HA 0.308 4.835 4.527 0.000 0.000 0.376 79 F C 1.666 177.435 175.800 -0.052 0.000 1.085 79 F CA -0.765 57.231 58.000 -0.006 0.000 1.260 79 F CB 0.463 39.444 39.000 -0.032 0.000 1.095 79 F HN 0.741 nan 8.300 nan 0.000 0.573 82 D N 0.000 120.386 120.400 -0.023 0.000 0.000 82 D HA 0.000 4.640 4.640 0.000 0.000 0.000 82 D CA 0.000 53.995 54.000 -0.008 0.000 0.000 82 D CB 0.000 40.813 40.800 0.021 0.000 0.000 82 D HN 0.000 nan 8.370 nan 0.000 0.000