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 1r4g_1_A DATA FIRST_RESID 516 DATA SEQUENCE KPTMHSLRLV IESSPLSRAE KAAYVKSLSK CKTDQEVKAV MELVEEDIES DATA SEQUENCE LTN 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 516 K HA 0.000 4.331 4.320 0.019 0.000 0.191 516 K C 0.000 176.614 176.600 0.023 0.000 0.988 516 K CA 0.000 56.298 56.287 0.018 0.000 0.838 516 K CB 0.000 32.508 32.500 0.013 0.000 1.064 517 P HA 0.100 4.536 4.420 0.026 0.000 0.272 517 P C -0.937 176.380 177.300 0.027 0.000 1.230 517 P CA 0.005 63.118 63.100 0.022 0.000 0.788 517 P CB 0.580 32.289 31.700 0.015 0.000 0.949 518 T N -3.141 111.432 114.554 0.031 0.000 2.787 518 T HA 0.254 4.611 4.350 0.011 0.000 0.297 518 T C 0.082 174.768 174.700 -0.023 0.000 1.221 518 T CA -1.157 60.959 62.100 0.026 0.000 1.006 518 T CB 1.961 70.892 68.868 0.106 0.000 1.328 518 T HN 0.157 8.417 8.240 0.033 0.000 0.509 519 M N -0.331 119.193 119.600 -0.127 0.000 2.254 519 M HA -0.126 4.296 4.480 -0.097 0.000 0.265 519 M C 0.824 177.010 176.300 -0.190 0.000 1.066 519 M CA 2.669 57.855 55.300 -0.189 0.000 1.123 519 M CB 0.282 32.711 32.600 -0.285 0.000 1.388 519 M HN 0.449 8.643 8.290 -0.160 0.000 0.425 520 H N -2.286 116.793 119.070 0.015 0.000 2.389 520 H HA -0.133 4.434 4.556 0.017 0.000 0.299 520 H C 2.611 177.950 175.328 0.018 0.000 1.081 520 H CA 3.526 59.584 56.048 0.016 0.000 1.345 520 H CB -0.537 29.232 29.762 0.011 0.000 1.393 520 H HN 0.347 8.447 8.280 -0.266 0.020 0.520 521 S N 0.174 115.946 115.700 0.119 0.000 2.382 521 S HA -0.312 4.204 4.470 0.077 0.000 0.228 521 S C 1.749 176.380 174.600 0.052 0.000 1.027 521 S CA 3.534 61.778 58.200 0.074 0.000 0.991 521 S CB -0.886 62.348 63.200 0.055 0.000 0.823 521 S HN -0.362 7.913 8.310 0.105 0.098 0.469 522 L N 2.556 123.803 121.223 0.040 0.000 1.994 522 L HA -0.366 3.996 4.340 0.037 0.000 0.208 522 L C 1.087 177.994 176.870 0.062 0.000 1.071 522 L CA 3.263 58.129 54.840 0.042 0.000 0.745 522 L CB -0.144 41.935 42.059 0.033 0.000 0.892 522 L HN -0.864 7.374 8.230 0.029 0.008 0.431 523 R N -2.061 118.477 120.500 0.063 0.000 2.117 523 R HA -0.392 4.005 4.340 0.095 0.000 0.243 523 R C 2.573 178.916 176.300 0.071 0.000 1.143 523 R CA 3.434 59.581 56.100 0.077 0.000 0.968 523 R CB -0.423 29.922 30.300 0.075 0.000 0.863 523 R HN -0.509 7.786 8.270 0.043 0.000 0.444 524 L N -1.720 119.543 121.223 0.065 0.000 2.083 524 L HA -0.219 4.150 4.340 0.049 0.000 0.209 524 L C 1.451 178.342 176.870 0.035 0.000 1.083 524 L CA 2.372 57.242 54.840 0.050 0.000 0.752 524 L CB -1.069 41.019 42.059 0.048 0.000 0.899 524 L HN -0.210 7.965 8.230 0.073 0.100 0.433 525 V N -1.528 118.406 119.914 0.032 0.000 2.332 525 V HA -0.498 3.627 4.120 0.008 0.000 0.248 525 V C 1.634 177.731 176.094 0.005 0.000 1.055 525 V CA 3.792 66.100 62.300 0.013 0.000 1.038 525 V CB 0.539 32.365 31.823 0.006 0.000 0.651 525 V HN -0.338 7.757 8.190 0.040 0.119 0.450 526 I N -1.244 119.342 120.570 0.026 0.000 2.163 526 I HA -0.438 3.717 4.170 -0.025 0.000 0.240 526 I C 1.684 177.817 176.117 0.026 0.000 1.081 526 I CA 3.639 64.954 61.300 0.025 0.000 1.353 526 I CB -0.005 38.061 38.000 0.110 0.000 1.054 526 I HN -0.765 7.378 8.210 0.050 0.098 0.407 527 E N -1.586 118.636 120.200 0.038 0.000 2.346 527 E HA -0.060 4.306 4.350 0.027 0.000 0.317 527 E C -1.141 175.471 176.600 0.019 0.000 1.404 527 E CA 0.500 56.918 56.400 0.030 0.000 1.534 527 E CB -1.371 28.351 29.700 0.036 0.000 1.309 527 E HN -0.341 8.048 8.360 0.048 0.000 0.499 528 S N -0.734 114.972 115.700 0.010 0.000 3.324 528 S HA 0.091 4.565 4.470 0.006 0.000 0.229 528 S C -0.415 174.184 174.600 -0.003 0.000 1.043 528 S CA 0.856 59.059 58.200 0.005 0.000 1.107 528 S CB 1.872 65.075 63.200 0.005 0.000 1.057 528 S HN 0.055 8.301 8.310 0.007 0.068 0.418 529 S N 4.170 119.863 115.700 -0.011 0.000 2.572 529 S HA 0.215 4.675 4.470 -0.017 0.000 0.279 529 S C -1.096 173.496 174.600 -0.014 0.000 1.341 529 S CA -0.711 57.477 58.200 -0.020 0.000 1.043 529 S CB 0.230 63.407 63.200 -0.038 0.000 0.887 529 S HN -0.598 7.704 8.310 -0.013 0.000 0.516 530 P HA 0.100 4.517 4.420 -0.005 0.000 0.231 530 P C -1.640 175.655 177.300 -0.010 0.000 1.756 530 P CA -0.175 62.919 63.100 -0.009 0.000 0.990 530 P CB -1.151 30.544 31.700 -0.008 0.000 1.973 531 L N 1.101 122.319 121.223 -0.008 0.000 2.505 531 L HA 0.078 4.412 4.340 -0.011 0.000 0.226 531 L C 0.337 177.209 176.870 0.004 0.000 1.211 531 L CA -0.259 54.578 54.840 -0.005 0.000 0.828 531 L CB 0.552 42.609 42.059 -0.004 0.000 1.331 531 L HN -0.231 7.927 8.230 -0.007 0.068 0.513 532 S N -1.502 114.203 115.700 0.009 0.000 2.505 532 S HA 0.101 4.576 4.470 0.008 0.000 0.273 532 S C 0.163 174.774 174.600 0.017 0.000 1.123 532 S CA -1.045 57.162 58.200 0.011 0.000 1.006 532 S CB 2.037 65.243 63.200 0.010 0.000 1.243 532 S HN 0.145 8.578 8.310 0.010 -0.117 0.498 533 R N -0.287 120.223 120.500 0.017 0.000 2.062 533 R HA 0.046 4.398 4.340 0.020 0.000 0.218 533 R C 1.816 178.131 176.300 0.025 0.000 1.161 533 R CA 2.363 58.474 56.100 0.019 0.000 0.994 533 R CB -0.342 29.966 30.300 0.014 0.000 0.888 533 R HN 0.479 8.758 8.270 0.015 0.000 0.442 534 A N -0.274 122.559 122.820 0.023 0.000 1.845 534 A HA -0.221 4.113 4.320 0.023 0.000 0.215 534 A C 1.642 179.249 177.584 0.038 0.000 1.195 534 A CA 3.223 55.275 52.037 0.025 0.000 0.616 534 A CB -1.050 17.962 19.000 0.020 0.000 0.832 534 A HN 0.496 8.657 8.150 0.018 0.000 0.443 535 E N -2.152 118.073 120.200 0.041 0.000 2.110 535 E HA -0.309 4.082 4.350 0.069 0.000 0.193 535 E C 2.048 178.706 176.600 0.097 0.000 0.988 535 E CA 2.729 59.166 56.400 0.062 0.000 0.804 535 E CB -0.881 28.843 29.700 0.041 0.000 0.745 535 E HN 0.484 8.863 8.360 0.031 0.000 0.458 536 K N 0.031 120.475 120.400 0.074 0.000 2.002 536 K HA -0.319 4.072 4.320 0.119 0.000 0.209 536 K C 2.001 178.661 176.600 0.100 0.000 1.048 536 K CA 3.112 59.454 56.287 0.092 0.000 0.930 536 K CB -0.256 32.278 32.500 0.055 0.000 0.714 536 K HN -0.110 8.154 8.250 0.051 0.016 0.438 537 A N -1.335 121.522 122.820 0.061 0.000 1.851 537 A HA -0.305 4.036 4.320 0.036 0.000 0.216 537 A C 1.936 179.539 177.584 0.032 0.000 1.195 537 A CA 3.061 55.122 52.037 0.040 0.000 0.622 537 A CB -0.959 18.056 19.000 0.025 0.000 0.831 537 A HN 0.034 8.213 8.150 0.050 0.000 0.444 538 A N -1.237 121.608 122.820 0.040 0.000 1.873 538 A HA -0.390 3.930 4.320 0.001 0.000 0.218 538 A C 1.668 179.255 177.584 0.006 0.000 1.193 538 A CA 3.363 55.416 52.037 0.026 0.000 0.629 538 A CB -0.700 18.326 19.000 0.043 0.000 0.826 538 A HN 0.394 8.467 8.150 0.047 0.105 0.447 539 Y N -0.421 119.879 120.300 -0.000 0.000 2.114 539 Y HA -0.440 4.109 4.550 -0.002 0.000 0.284 539 Y C 1.846 177.745 175.900 -0.001 0.000 1.143 539 Y CA 3.612 61.712 58.100 -0.001 0.000 1.135 539 Y CB 0.214 38.673 38.460 -0.001 0.000 0.980 539 Y HN -0.167 8.118 8.280 0.195 0.112 0.499 540 V N -0.792 119.094 119.914 -0.047 0.000 2.324 540 V HA -0.727 3.344 4.120 -0.082 0.000 0.250 540 V C 2.149 178.151 176.094 -0.153 0.000 1.060 540 V CA 4.658 66.914 62.300 -0.074 0.000 1.042 540 V CB -0.347 31.500 31.823 0.040 0.000 0.650 540 V HN 0.452 8.720 8.190 0.131 0.000 0.450 541 K N -0.215 120.114 120.400 -0.118 0.000 2.026 541 K HA -0.303 3.969 4.320 -0.080 0.000 0.208 541 K C 2.566 179.070 176.600 -0.160 0.000 1.048 541 K CA 3.134 59.358 56.287 -0.105 0.000 0.929 541 K CB -0.525 31.936 32.500 -0.065 0.000 0.713 541 K HN 0.178 8.380 8.250 -0.079 0.000 0.439 542 S N -0.436 115.124 115.700 -0.235 0.000 2.370 542 S HA -0.348 4.021 4.470 -0.168 0.000 0.226 542 S C 1.280 175.691 174.600 -0.314 0.000 1.033 542 S CA 3.582 61.623 58.200 -0.265 0.000 1.011 542 S CB -0.151 62.869 63.200 -0.299 0.000 0.852 542 S HN -0.454 7.650 8.310 -0.235 0.065 0.457 543 L N -0.887 120.052 121.223 -0.474 0.000 2.056 543 L HA -0.202 3.962 4.340 -0.293 0.000 0.207 543 L C 1.729 178.498 176.870 -0.168 0.000 1.078 543 L CA 2.180 56.813 54.840 -0.344 0.000 0.749 543 L CB -0.181 41.658 42.059 -0.366 0.000 0.901 543 L HN 0.078 7.741 8.230 -0.610 0.201 0.433 544 S N -1.342 114.272 115.700 -0.143 0.000 2.400 544 S HA -0.328 4.099 4.470 -0.072 0.000 0.232 544 S C 0.759 175.313 174.600 -0.077 0.000 1.025 544 S CA 2.950 61.098 58.200 -0.086 0.000 0.993 544 S CB -0.066 63.094 63.200 -0.066 0.000 0.808 544 S HN 0.120 8.149 8.310 -0.171 0.178 0.478 545 K N 0.808 121.154 120.400 -0.091 0.000 2.643 545 K HA -0.129 4.158 4.320 -0.055 0.000 0.193 545 K C 0.415 176.979 176.600 -0.060 0.000 1.027 545 K CA 0.242 56.487 56.287 -0.070 0.000 1.033 545 K CB -0.210 32.246 32.500 -0.074 0.000 0.827 545 K HN -0.447 7.617 8.250 -0.119 0.115 0.500 546 C N -1.947 117.316 119.300 -0.062 0.000 2.835 546 C HA -0.187 4.247 4.460 -0.044 0.000 0.340 546 C C 0.090 175.059 174.990 -0.036 0.000 1.387 546 C CA 0.260 59.249 59.018 -0.047 0.000 2.196 546 C CB 0.882 28.593 27.740 -0.048 0.000 2.473 546 C HN -0.426 7.647 8.230 -0.072 0.113 0.757 547 K N -0.025 120.358 120.400 -0.028 0.000 3.070 547 K HA -0.015 4.290 4.320 -0.024 0.000 0.218 547 K C 0.108 176.697 176.600 -0.018 0.000 2.314 547 K CA 0.228 56.502 56.287 -0.022 0.000 1.503 547 K CB -0.418 32.070 32.500 -0.020 0.000 2.593 547 K HN 0.185 8.419 8.250 -0.027 0.000 0.546 548 T N -0.577 113.968 114.554 -0.015 0.000 2.759 548 T HA 0.192 4.536 4.350 -0.011 0.000 0.181 548 T C -0.285 174.409 174.700 -0.010 0.000 0.682 548 T CA -0.142 61.951 62.100 -0.011 0.000 2.176 548 T CB 0.921 69.784 68.868 -0.008 0.000 2.720 548 T HN -0.269 7.962 8.240 -0.015 0.000 0.380 549 D N -1.169 119.228 120.400 -0.006 0.000 2.278 549 D HA -0.110 4.527 4.640 -0.004 0.000 0.228 549 D C 1.505 177.806 176.300 0.001 0.000 1.364 549 D CA 0.456 54.454 54.000 -0.003 0.000 1.345 549 D CB 0.061 40.859 40.800 -0.003 0.000 1.961 549 D HN -0.052 8.315 8.370 -0.005 0.000 0.396 550 Q N 1.503 121.303 119.800 0.001 0.000 2.181 550 Q HA -0.302 4.041 4.340 0.005 0.000 0.205 550 Q C 1.710 177.714 176.000 0.006 0.000 0.980 550 Q CA 3.402 59.207 55.803 0.004 0.000 0.862 550 Q CB 0.055 28.794 28.738 0.002 0.000 0.905 550 Q HN 0.183 8.452 8.270 -0.000 0.000 0.429 551 E N -0.470 119.732 120.200 0.003 0.000 2.016 551 E HA -0.273 4.080 4.350 0.005 0.000 0.190 551 E C 2.193 178.799 176.600 0.009 0.000 0.985 551 E CA 3.246 59.648 56.400 0.003 0.000 0.802 551 E CB -0.247 29.451 29.700 -0.004 0.000 0.762 551 E HN -0.732 7.608 8.360 -0.000 0.020 0.448 552 V N -1.141 118.776 119.914 0.005 0.000 2.392 552 V HA -0.495 3.630 4.120 0.007 0.000 0.249 552 V C 1.958 178.072 176.094 0.034 0.000 1.059 552 V CA 3.786 66.093 62.300 0.012 0.000 1.051 552 V CB -0.983 30.840 31.823 0.000 0.000 0.658 552 V HN 0.032 8.222 8.190 -0.001 0.000 0.455 553 K N 0.294 120.709 120.400 0.025 0.000 2.002 553 K HA -0.354 3.984 4.320 0.031 0.000 0.209 553 K C 1.902 178.523 176.600 0.035 0.000 1.048 553 K CA 3.392 59.695 56.287 0.028 0.000 0.930 553 K CB -0.281 32.229 32.500 0.016 0.000 0.714 553 K HN 0.375 8.525 8.250 0.016 0.109 0.438 554 A N -1.246 121.592 122.820 0.030 0.000 1.948 554 A HA -0.243 4.093 4.320 0.028 0.000 0.220 554 A C 2.588 180.207 177.584 0.059 0.000 1.177 554 A CA 2.948 55.005 52.037 0.034 0.000 0.636 554 A CB -0.869 18.145 19.000 0.024 0.000 0.815 554 A HN -0.435 7.728 8.150 0.023 0.000 0.449 555 V N -1.106 118.854 119.914 0.077 0.000 2.515 555 V HA -0.510 3.701 4.120 0.151 0.000 0.250 555 V C 1.971 178.203 176.094 0.230 0.000 1.058 555 V CA 3.917 66.306 62.300 0.149 0.000 1.064 555 V CB -0.176 31.700 31.823 0.088 0.000 0.675 555 V HN -0.189 7.941 8.190 0.056 0.093 0.461 556 M N 1.145 120.835 119.600 0.149 0.000 2.159 556 M HA -0.226 4.336 4.480 0.136 0.000 0.263 556 M C 2.167 178.482 176.300 0.024 0.000 1.063 556 M CA 1.701 57.060 55.300 0.097 0.000 1.110 556 M CB -1.176 31.462 32.600 0.063 0.000 1.374 556 M HN 0.113 8.249 8.290 0.106 0.217 0.411 557 E N -0.050 120.168 120.200 0.030 0.000 2.118 557 E HA -0.256 4.291 4.350 -0.006 -0.200 0.195 557 E C 2.240 178.837 176.600 -0.005 0.000 0.992 557 E CA 2.689 59.093 56.400 0.007 0.000 0.804 557 E CB -0.585 29.123 29.700 0.014 0.000 0.741 557 E HN 0.080 8.279 8.360 0.045 0.188 0.458 558 L N -0.285 120.953 121.223 0.025 0.000 2.017 558 L HA -0.276 4.069 4.340 0.009 0.000 0.208 558 L C 1.573 178.385 176.870 -0.097 0.000 1.073 558 L CA 3.033 57.882 54.840 0.015 0.000 0.745 558 L CB -0.302 41.827 42.059 0.116 0.000 0.894 558 L HN -0.649 7.508 8.230 0.066 0.113 0.432 559 V N -0.994 118.777 119.914 -0.239 0.000 2.250 559 V HA -0.750 3.027 4.120 -0.573 0.000 0.250 559 V C 1.726 177.700 176.094 -0.200 0.000 1.060 559 V CA 4.819 66.876 62.300 -0.406 0.000 1.030 559 V CB -0.511 31.043 31.823 -0.449 0.000 0.643 559 V HN -0.626 7.385 8.190 -0.170 0.077 0.445 560 E N -1.092 119.035 120.200 -0.121 0.000 2.049 560 E HA -0.465 3.839 4.350 -0.077 0.000 0.198 560 E C 2.584 179.146 176.600 -0.063 0.000 1.007 560 E CA 3.523 59.878 56.400 -0.075 0.000 0.809 560 E CB -0.474 29.199 29.700 -0.046 0.000 0.749 560 E HN -0.616 7.681 8.360 -0.105 0.000 0.450 561 E N -1.124 119.044 120.200 -0.053 0.000 2.077 561 E HA -0.314 4.019 4.350 -0.029 0.000 0.193 561 E C 2.557 179.131 176.600 -0.044 0.000 0.989 561 E CA 2.632 59.010 56.400 -0.037 0.000 0.800 561 E CB -0.129 29.558 29.700 -0.022 0.000 0.746 561 E HN -0.541 7.789 8.360 -0.050 0.000 0.452 562 D N 0.327 120.687 120.400 -0.066 0.000 2.116 562 D HA -0.274 4.343 4.640 -0.040 0.000 0.193 562 D C 2.107 178.372 176.300 -0.059 0.000 0.998 562 D CA 3.691 57.652 54.000 -0.065 0.000 0.836 562 D CB -0.107 40.627 40.800 -0.111 0.000 0.951 562 D HN 0.253 8.466 8.370 -0.085 0.106 0.449 563 I N -1.921 118.607 120.570 -0.071 0.000 2.202 563 I HA -0.439 3.702 4.170 -0.050 0.000 0.242 563 I C 2.219 178.314 176.117 -0.036 0.000 1.091 563 I CA 2.143 63.411 61.300 -0.053 0.000 1.368 563 I CB -1.475 36.491 38.000 -0.055 0.000 1.058 563 I HN -0.337 7.819 8.210 -0.091 0.000 0.410 564 E N -1.805 118.375 120.200 -0.034 0.000 2.401 564 E HA -0.332 4.005 4.350 -0.021 0.000 0.199 564 E C 1.630 178.219 176.600 -0.019 0.000 1.023 564 E CA 2.454 58.840 56.400 -0.024 0.000 0.859 564 E CB -0.661 29.026 29.700 -0.022 0.000 0.780 564 E HN -0.374 7.961 8.360 -0.040 0.000 0.523 565 S N -0.712 114.975 115.700 -0.021 0.000 2.444 565 S HA -0.114 4.349 4.470 -0.011 0.000 0.223 565 S C 1.377 175.969 174.600 -0.013 0.000 1.054 565 S CA 2.678 60.870 58.200 -0.015 0.000 0.947 565 S CB 0.262 63.454 63.200 -0.013 0.000 0.850 565 S HN -0.637 7.451 8.310 -0.027 0.206 0.527 566 L N 1.783 122.996 121.223 -0.017 0.000 2.042 566 L HA -0.226 4.109 4.340 -0.010 0.000 0.210 566 L C 1.564 178.426 176.870 -0.012 0.000 1.076 566 L CA 2.993 57.824 54.840 -0.014 0.000 0.749 566 L CB 0.111 42.159 42.059 -0.018 0.000 0.893 566 L HN 0.306 8.523 8.230 -0.022 0.000 0.432 567 T N -1.259 113.287 114.554 -0.015 0.000 3.014 567 T HA -0.134 4.210 4.350 -0.011 0.000 0.263 567 T C -0.644 174.050 174.700 -0.010 0.000 1.078 567 T CA 1.149 63.242 62.100 -0.012 0.000 1.135 567 T CB 0.292 69.151 68.868 -0.015 0.000 0.895 567 T HN -0.008 8.104 8.240 -0.019 0.117 0.480 568 N N 0.000 118.694 118.700 -0.010 0.000 0.000 568 N HA 0.000 4.804 4.740 -0.008 -0.069 0.000 568 N CA 0.000 53.045 53.050 -0.008 0.000 0.000 568 N CB 0.000 38.483 38.487 -0.006 0.000 0.000 568 N HN 0.000 8.181 8.380 -0.012 0.191 0.000