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 2l0f_1_B DATA FIRST_RESID -3 DATA SEQUENCE GHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXDEK ITFPSDIDPQ VFYELAEAVQ DATA SEQUENCE KELLAEWKRT GSDFHIGHK 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 -3 G C 0.000 174.979 174.900 0.131 0.000 0.946 -3 G CA 0.000 45.140 45.100 0.066 0.000 0.502 -2 H N 0.231 119.299 119.070 -0.002 0.000 3.037 -2 H HA 0.134 4.690 4.556 -0.001 0.000 0.355 -2 H C -0.588 174.737 175.328 -0.005 0.000 1.263 -2 H CA -0.961 55.086 56.048 -0.002 0.000 1.129 -2 H CB 1.620 31.381 29.762 -0.001 0.000 1.861 -2 H HN -0.390 7.959 8.280 0.115 0.000 0.546 675 E N -2.626 117.526 120.200 -0.080 0.000 2.308 675 E HA 0.245 4.701 4.350 -0.089 -0.159 0.275 675 E C -1.672 174.877 176.600 -0.086 0.000 0.890 675 E CA -0.637 55.718 56.400 -0.076 0.000 0.754 675 E CB 2.718 32.391 29.700 -0.044 0.000 1.207 675 E HN -0.574 7.663 8.360 -0.092 0.067 0.426 676 K N 2.365 122.703 120.400 -0.103 0.000 3.439 676 K HA 0.153 4.422 4.320 -0.086 0.000 0.170 676 K C -1.346 175.163 176.600 -0.152 0.000 1.035 676 K CA -0.144 56.077 56.287 -0.111 0.000 0.794 676 K CB 0.932 33.361 32.500 -0.118 0.000 0.795 676 K HN 0.500 8.569 8.250 -0.117 0.111 0.519 677 I N 0.606 121.089 120.570 -0.144 0.000 2.752 677 I HA -0.155 3.981 4.170 -0.358 -0.181 0.289 677 I C 0.552 176.498 176.117 -0.285 0.000 1.197 677 I CA 0.628 61.774 61.300 -0.258 0.000 1.432 677 I CB -0.099 37.805 38.000 -0.160 0.000 1.359 677 I HN -0.243 7.917 8.210 -0.084 0.000 0.571 678 T N 6.956 121.227 114.554 -0.471 0.000 2.906 678 T HA 0.250 4.515 4.350 -0.142 0.000 0.295 678 T C -1.598 172.744 174.700 -0.596 0.000 1.061 678 T CA -1.942 59.952 62.100 -0.343 0.000 1.000 678 T CB 2.056 70.802 68.868 -0.203 0.000 1.103 678 T HN 0.705 8.980 8.240 -0.595 -0.392 0.486 679 F N 4.395 124.226 119.950 -0.199 0.000 2.453 679 F HA 0.297 4.710 4.527 -0.259 -0.041 0.358 679 F C -1.452 174.273 175.800 -0.124 0.000 1.129 679 F CA -3.247 54.641 58.000 -0.188 0.000 1.200 679 F CB 1.088 40.002 39.000 -0.143 0.000 1.431 679 F HN 0.116 8.460 8.300 0.073 0.000 0.503 680 P HA 0.208 4.624 4.420 -0.006 0.000 0.293 680 P C 0.093 177.402 177.300 0.015 0.000 1.298 680 P CA -0.873 62.219 63.100 -0.013 0.000 0.757 680 P CB 1.081 32.749 31.700 -0.053 0.000 1.262 681 S N -1.619 114.084 115.700 0.005 0.000 2.889 681 S HA -0.189 4.291 4.470 0.017 0.000 0.235 681 S C -0.896 173.711 174.600 0.012 0.000 0.978 681 S CA 1.474 59.680 58.200 0.009 0.000 1.010 681 S CB -0.667 62.533 63.200 0.001 0.000 0.799 681 S HN 0.240 8.548 8.310 -0.005 0.000 0.534 682 D N -1.127 119.281 120.400 0.013 0.000 2.335 682 D HA 0.119 4.774 4.640 0.026 0.000 0.284 682 D C -0.969 175.355 176.300 0.040 0.000 1.096 682 D CA 0.694 54.706 54.000 0.020 0.000 0.844 682 D CB 3.163 43.967 40.800 0.006 0.000 1.454 682 D HN -0.170 8.054 8.370 0.011 0.152 0.526 683 I N 0.300 120.898 120.570 0.046 0.000 2.534 683 I HA 0.056 4.310 4.170 0.141 0.000 0.288 683 I C -2.547 173.725 176.117 0.257 0.000 1.077 683 I CA -0.694 60.671 61.300 0.108 0.000 1.051 683 I CB 3.433 41.405 38.000 -0.048 0.000 1.234 683 I HN -0.436 7.796 8.210 0.037 0.000 0.425 684 D N 6.043 126.606 120.400 0.272 0.000 2.671 684 D HA 0.315 5.003 4.640 0.080 0.000 0.232 684 D C -1.307 174.895 176.300 -0.163 0.000 1.114 684 D CA -3.926 50.122 54.000 0.079 0.000 0.858 684 D CB 3.193 43.992 40.800 -0.001 0.000 1.544 684 D HN -0.185 8.319 8.370 0.224 0.000 0.471 685 P HA -0.275 3.597 4.420 -0.914 0.000 0.217 685 P C 0.796 177.673 177.300 -0.705 0.000 1.148 685 P CA 2.093 64.589 63.100 -1.008 0.000 0.828 685 P CB 0.310 31.315 31.700 -1.158 0.000 0.783 686 Q N -1.591 118.033 119.800 -0.293 0.000 2.020 686 Q HA -0.306 4.057 4.340 0.039 0.000 0.202 686 Q C 2.056 178.069 176.000 0.021 0.000 0.982 686 Q CA 3.437 59.206 55.803 -0.056 0.000 0.838 686 Q CB -1.043 27.709 28.738 0.023 0.000 0.899 686 Q HN 0.461 8.967 8.270 -0.238 -0.379 0.423 687 V N 0.236 120.182 119.914 0.054 0.000 2.490 687 V HA -0.411 3.939 4.120 0.091 -0.176 0.250 687 V C 2.324 178.517 176.094 0.165 0.000 1.061 687 V CA 2.957 65.324 62.300 0.112 0.000 1.064 687 V CB -0.725 31.178 31.823 0.133 0.000 0.670 687 V HN -0.606 7.610 8.190 0.043 0.000 0.461 688 F N 1.471 121.403 119.950 -0.029 0.000 2.171 688 F HA -0.419 4.130 4.527 0.038 0.000 0.300 688 F C 0.942 176.755 175.800 0.022 0.000 1.090 688 F CA 3.598 61.589 58.000 -0.016 0.000 1.293 688 F CB 0.210 39.232 39.000 0.037 0.000 1.013 688 F HN -0.916 7.414 8.300 0.212 0.097 0.486 689 Y N -5.407 114.948 120.300 0.091 0.000 2.439 689 Y HA -0.196 4.302 4.550 -0.087 0.000 0.292 689 Y C 1.012 176.886 175.900 -0.044 0.000 1.130 689 Y CA 1.000 59.089 58.100 -0.018 0.000 1.254 689 Y CB -0.320 38.152 38.460 0.021 0.000 1.000 689 Y HN -0.017 8.115 8.280 -0.111 0.081 0.554 690 E N -1.136 119.139 120.200 0.125 0.000 2.251 690 E HA -0.022 4.368 4.350 0.067 0.000 0.194 690 E C 0.867 177.482 176.600 0.024 0.000 0.964 690 E CA 0.306 56.749 56.400 0.072 0.000 0.868 690 E CB 2.071 31.818 29.700 0.079 0.000 0.828 690 E HN -0.528 7.734 8.360 0.124 0.173 0.481 691 L N -1.144 120.083 121.223 0.007 0.000 2.473 691 L HA -0.037 4.302 4.340 -0.001 0.000 0.265 691 L C -0.245 176.585 176.870 -0.067 0.000 1.243 691 L CA -0.019 54.808 54.840 -0.022 0.000 0.822 691 L CB -0.312 41.743 42.059 -0.008 0.000 1.101 691 L HN -0.361 7.882 8.230 0.022 0.000 0.507 692 A N -1.743 121.039 122.820 -0.063 0.000 2.580 692 A HA -0.142 4.145 4.320 -0.055 0.000 0.244 692 A C 1.325 178.836 177.584 -0.121 0.000 1.045 692 A CA 0.803 52.797 52.037 -0.072 0.000 0.761 692 A CB 0.464 19.431 19.000 -0.054 0.000 0.962 692 A HN 0.032 8.158 8.150 -0.041 0.000 0.512 693 E N 4.892 125.027 120.200 -0.109 0.000 2.118 693 E HA -0.504 3.737 4.350 -0.182 0.000 0.195 693 E C 1.747 178.257 176.600 -0.150 0.000 0.992 693 E CA 3.677 59.995 56.400 -0.137 0.000 0.804 693 E CB 0.033 29.677 29.700 -0.093 0.000 0.741 693 E HN 0.539 8.851 8.360 -0.079 0.000 0.458 694 A N -1.116 121.639 122.820 -0.109 0.000 1.933 694 A HA -0.153 4.112 4.320 -0.092 0.000 0.218 694 A C 2.040 179.552 177.584 -0.120 0.000 1.175 694 A CA 2.952 54.931 52.037 -0.096 0.000 0.628 694 A CB -0.986 17.976 19.000 -0.064 0.000 0.814 694 A HN 0.324 8.419 8.150 -0.087 0.002 0.444 695 V N -0.037 119.798 119.914 -0.132 0.000 2.343 695 V HA -0.476 3.582 4.120 -0.103 0.000 0.247 695 V C 1.757 177.691 176.094 -0.266 0.000 1.051 695 V CA 3.725 65.939 62.300 -0.143 0.000 1.036 695 V CB -0.763 31.000 31.823 -0.099 0.000 0.654 695 V HN -0.494 7.517 8.190 -0.122 0.106 0.451 696 Q N 0.075 119.616 119.800 -0.432 0.000 2.061 696 Q HA -0.409 3.111 4.340 -1.366 0.000 0.204 696 Q C 2.352 178.064 176.000 -0.480 0.000 0.984 696 Q CA 3.842 59.134 55.803 -0.852 0.000 0.846 696 Q CB -0.160 28.033 28.738 -0.907 0.000 0.902 696 Q HN -0.007 7.976 8.270 -0.349 0.077 0.421 697 K N -1.323 118.917 120.400 -0.266 0.000 2.026 697 K HA -0.307 3.947 4.320 -0.110 0.000 0.208 697 K C 2.654 179.181 176.600 -0.122 0.000 1.048 697 K CA 2.607 58.808 56.287 -0.144 0.000 0.929 697 K CB -0.661 31.781 32.500 -0.098 0.000 0.713 697 K HN 0.180 8.281 8.250 -0.248 0.000 0.439 698 E N 0.182 120.306 120.200 -0.126 0.000 2.058 698 E HA -0.313 3.999 4.350 -0.064 0.000 0.194 698 E C 2.782 179.307 176.600 -0.125 0.000 0.997 698 E CA 3.041 59.385 56.400 -0.093 0.000 0.801 698 E CB -0.078 29.580 29.700 -0.070 0.000 0.746 698 E HN -0.231 8.047 8.360 -0.136 0.000 0.450 699 L N -1.009 120.084 121.223 -0.217 0.000 2.027 699 L HA -0.309 3.870 4.340 -0.268 0.000 0.206 699 L C 2.140 178.608 176.870 -0.669 0.000 1.074 699 L CA 3.006 57.582 54.840 -0.441 0.000 0.745 699 L CB -0.021 41.724 42.059 -0.523 0.000 0.898 699 L HN 0.321 8.309 8.230 -0.223 0.108 0.433 700 L N -0.625 120.400 121.223 -0.331 0.000 2.042 700 L HA -0.407 3.879 4.340 -0.090 0.000 0.210 700 L C 1.571 178.439 176.870 -0.004 0.000 1.076 700 L CA 3.037 57.829 54.840 -0.080 0.000 0.749 700 L CB -0.761 41.366 42.059 0.113 0.000 0.893 700 L HN 0.411 8.406 8.230 -0.205 0.112 0.432 701 A N -1.843 120.957 122.820 -0.034 0.000 1.902 701 A HA -0.390 3.938 4.320 0.014 0.000 0.217 701 A C 2.108 179.699 177.584 0.011 0.000 1.181 701 A CA 3.275 55.309 52.037 -0.004 0.000 0.623 701 A CB -1.035 17.956 19.000 -0.015 0.000 0.818 701 A HN 0.115 8.223 8.150 -0.070 0.000 0.443 702 E N -0.563 119.642 120.200 0.008 0.000 2.038 702 E HA -0.263 4.121 4.350 0.057 0.000 0.195 702 E C 2.403 179.095 176.600 0.152 0.000 1.000 702 E CA 3.628 60.079 56.400 0.085 0.000 0.803 702 E CB -0.184 29.602 29.700 0.144 0.000 0.750 702 E HN -0.465 7.774 8.360 -0.055 0.088 0.448 703 W N -2.795 118.446 121.300 -0.100 0.000 2.402 703 W HA -0.100 4.422 4.660 -0.230 0.000 0.286 703 W C 2.302 178.708 176.519 -0.189 0.000 1.221 703 W CA 0.741 57.977 57.345 -0.181 0.000 1.257 703 W CB -0.560 28.777 29.460 -0.205 0.000 1.120 703 W HN 0.510 8.722 8.180 0.237 0.110 0.551 704 K N -3.006 117.450 120.400 0.093 0.000 2.356 704 K HA 0.052 4.364 4.320 -0.014 0.000 0.195 704 K C 2.224 178.801 176.600 -0.039 0.000 1.037 704 K CA 1.667 57.962 56.287 0.014 0.000 1.014 704 K CB 0.324 32.851 32.500 0.046 0.000 0.815 704 K HN -0.065 8.250 8.250 0.132 0.014 0.507 705 R N -0.128 120.345 120.500 -0.046 0.000 2.100 705 R HA -0.052 4.262 4.340 -0.044 0.000 0.220 705 R C 1.648 177.868 176.300 -0.134 0.000 1.091 705 R CA 2.526 58.589 56.100 -0.061 0.000 0.986 705 R CB -0.478 29.805 30.300 -0.028 0.000 0.888 705 R HN 0.028 8.179 8.270 -0.020 0.108 0.444 706 T N -3.101 111.296 114.554 -0.262 0.000 2.821 706 T HA -0.164 3.897 4.350 -0.482 0.000 0.267 706 T C 1.597 176.066 174.700 -0.384 0.000 1.046 706 T CA 1.191 62.965 62.100 -0.545 0.000 1.139 706 T CB 0.368 68.559 68.868 -1.128 0.000 0.871 706 T HN -0.460 7.645 8.240 -0.225 0.000 0.454 707 G N 0.882 109.523 108.800 -0.265 0.000 2.397 707 G HA2 -0.250 3.782 3.960 -0.116 0.000 0.211 707 G HA3 -0.250 3.620 3.960 -0.150 0.000 0.211 707 G C -0.582 174.210 174.900 -0.180 0.000 1.077 707 G CA 0.781 45.779 45.100 -0.169 0.000 0.649 707 G HN -0.340 7.748 8.290 -0.249 0.053 0.511 708 S N 4.256 119.807 115.700 -0.247 0.000 2.754 708 S HA 0.231 4.606 4.470 -0.195 -0.021 0.247 708 S C -0.806 173.615 174.600 -0.299 0.000 1.031 708 S CA -1.084 56.981 58.200 -0.226 0.000 1.014 708 S CB 0.876 63.976 63.200 -0.166 0.000 0.918 708 S HN -0.587 7.457 8.310 -0.316 0.076 0.519 709 D N -1.374 118.795 120.400 -0.384 0.000 3.018 709 D HA -0.377 4.020 4.640 -0.404 0.000 0.224 709 D C 0.361 176.461 176.300 -0.332 0.000 1.185 709 D CA 1.510 55.257 54.000 -0.422 0.000 0.858 709 D CB -1.305 39.158 40.800 -0.561 0.000 1.112 709 D HN -0.536 7.550 8.370 -0.360 0.067 0.415 710 F N -3.279 116.491 119.950 -0.301 0.000 2.577 710 F HA -0.522 3.758 4.527 -0.412 0.000 0.674 710 F C -0.337 175.152 175.800 -0.517 0.000 0.487 710 F CA 2.744 60.433 58.000 -0.519 0.000 0.689 710 F CB -1.523 37.019 39.000 -0.764 0.000 1.596 710 F HN 0.004 7.921 8.300 -0.526 0.067 0.261 711 H N -7.427 111.696 119.070 0.089 0.000 3.828 711 H HA 0.116 4.656 4.556 -0.026 0.000 0.284 711 H C -1.294 174.013 175.328 -0.035 0.000 1.220 711 H CA -1.137 54.929 56.048 0.029 0.000 1.375 711 H CB -0.413 29.427 29.762 0.130 0.000 2.752 711 H HN -0.040 8.152 8.280 -0.028 0.071 0.577 712 I N 3.516 124.047 120.570 -0.064 0.000 2.815 712 I HA -0.396 3.712 4.170 -0.103 0.000 0.291 712 I C 1.200 177.255 176.117 -0.103 0.000 1.209 712 I CA 2.648 63.830 61.300 -0.197 0.000 1.431 712 I CB 0.172 37.809 38.000 -0.606 0.000 1.351 712 I HN 0.151 8.644 8.210 -0.198 -0.403 0.585 713 G N 5.812 114.580 108.800 -0.053 0.000 2.347 713 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.247 713 G HA3 -0.304 3.634 3.960 -0.036 0.000 0.247 713 G C -0.235 174.694 174.900 0.049 0.000 1.037 713 G CA 0.075 45.168 45.100 -0.011 0.000 0.622 713 G HN 0.453 8.714 8.290 -0.049 0.000 0.521 714 H N -0.844 118.187 119.070 -0.065 0.000 2.655 714 H HA -0.509 3.999 4.556 -0.153 -0.045 0.313 714 H C -1.521 173.745 175.328 -0.104 0.000 1.141 714 H CA 0.905 56.876 56.048 -0.127 0.000 1.138 714 H CB -1.130 28.525 29.762 -0.179 0.000 1.446 714 H HN -0.128 8.001 8.280 0.125 0.226 0.415 715 K N 0.000 120.310 120.400 -0.150 0.000 2.780 715 K HA 0.000 4.180 4.320 -0.233 0.000 0.191 715 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 715 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 715 K HN 0.000 8.203 8.250 -0.064 0.009 0.543