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 1mr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE cVRLHEScLG QQVPccDPAA TcYcRFFNAF cYcR 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 c HA 0.000 4.580 4.570 0.016 0.000 0.325 1 c C 0.000 174.101 174.090 0.018 0.000 1.270 1 c CA 0.000 56.339 56.329 0.016 0.000 1.963 1 c CB 0.000 42.520 42.510 0.017 0.000 2.134 2 V N 0.203 120.131 119.914 0.025 0.000 2.876 2 V HA 0.385 4.519 4.120 0.024 0.000 0.312 2 V C -0.805 175.312 176.094 0.039 0.000 1.085 2 V CA -2.007 60.311 62.300 0.029 0.000 0.945 2 V CB 4.679 36.520 31.823 0.031 0.000 1.017 2 V HN 0.338 8.609 8.190 0.027 -0.065 0.428 3 R N 3.239 123.764 120.500 0.042 0.000 2.583 3 R HA 0.105 4.475 4.340 0.049 0.000 0.268 3 R C 0.331 176.676 176.300 0.075 0.000 1.101 3 R CA -2.180 53.953 56.100 0.054 0.000 1.180 3 R CB 0.025 30.360 30.300 0.058 0.000 1.128 3 R HN -0.149 8.353 8.270 0.034 -0.212 0.568 4 L N 0.860 122.134 121.223 0.086 0.000 1.994 4 L HA -0.273 4.133 4.340 0.109 0.000 0.208 4 L C 0.092 177.046 176.870 0.141 0.000 1.071 4 L CA 3.332 58.236 54.840 0.106 0.000 0.745 4 L CB 0.412 42.521 42.059 0.083 0.000 0.892 4 L HN -0.287 8.139 8.230 0.076 -0.150 0.431 5 H N -3.492 115.592 119.070 0.025 0.000 2.989 5 H HA -0.059 4.468 4.556 -0.048 0.000 0.284 5 H C -1.683 173.677 175.328 0.053 0.000 1.440 5 H CA -0.242 55.806 56.048 -0.001 0.000 1.209 5 H CB -2.030 27.716 29.762 -0.027 0.000 1.453 5 H HN 0.004 8.402 8.280 0.197 0.000 0.550 6 E N 0.380 120.570 120.200 -0.016 0.000 2.343 6 E HA 0.140 4.407 4.350 -0.139 0.000 0.260 6 E C -1.303 175.336 176.600 0.066 0.000 0.908 6 E CA -1.502 54.879 56.400 -0.031 0.000 0.814 6 E CB 2.692 32.390 29.700 -0.003 0.000 1.302 6 E HN -0.659 7.651 8.360 0.084 0.100 0.408 7 S N 3.515 119.265 115.700 0.083 0.000 2.525 7 S HA -0.343 4.298 4.470 0.175 -0.067 0.282 7 S C 0.640 175.260 174.600 0.033 0.000 1.324 7 S CA 1.244 59.495 58.200 0.084 0.000 1.025 7 S CB 0.462 63.664 63.200 0.003 0.000 0.820 7 S HN 0.437 8.771 8.310 0.041 0.000 0.514 8 c N 0.287 118.891 118.600 0.007 0.000 3.657 8 c HA 0.279 4.852 4.570 0.005 0.000 0.291 8 c C -0.286 173.786 174.090 -0.029 0.000 1.572 8 c CA -2.360 53.970 56.329 0.001 0.000 1.818 8 c CB -0.287 42.238 42.510 0.026 0.000 2.903 8 c HN 0.267 8.390 8.230 -0.022 0.094 0.632 9 L N 2.744 123.931 121.223 -0.060 0.000 2.776 9 L HA -0.306 3.987 4.340 -0.079 0.000 0.283 9 L C 0.850 177.690 176.870 -0.051 0.000 1.194 9 L CA 1.627 56.422 54.840 -0.074 0.000 0.947 9 L CB 0.241 42.236 42.059 -0.106 0.000 1.255 9 L HN -0.558 7.628 8.230 -0.072 0.000 0.481 10 G N 2.595 111.369 108.800 -0.042 0.000 2.369 10 G HA2 -0.447 3.497 3.960 -0.026 0.000 0.286 10 G HA3 -0.447 3.493 3.960 -0.033 0.000 0.286 10 G C -0.494 174.391 174.900 -0.024 0.000 0.938 10 G CA 0.551 45.633 45.100 -0.031 0.000 1.271 10 G HN 0.119 8.382 8.290 -0.045 0.000 0.488 11 Q N -0.466 119.324 119.800 -0.017 0.000 2.166 11 Q HA 0.086 4.419 4.340 -0.013 0.000 0.226 11 Q C -0.039 175.958 176.000 -0.006 0.000 0.989 11 Q CA -0.575 55.222 55.803 -0.010 0.000 0.966 11 Q CB 1.978 30.714 28.738 -0.003 0.000 1.173 11 Q HN -0.374 7.886 8.270 -0.015 0.000 0.509 12 Q N -0.644 119.154 119.800 -0.003 0.000 2.113 12 Q HA 0.166 4.505 4.340 -0.002 0.000 0.225 12 Q C -1.325 174.676 176.000 0.003 0.000 0.786 12 Q CA 0.335 56.137 55.803 -0.001 0.000 0.989 12 Q CB 1.691 30.428 28.738 -0.003 0.000 1.174 12 Q HN 0.324 8.593 8.270 -0.002 0.000 0.470 13 V N -1.449 118.468 119.914 0.005 0.000 2.914 13 V HA 0.478 4.603 4.120 0.008 0.000 0.314 13 V C -2.399 173.702 176.094 0.013 0.000 1.084 13 V CA -3.244 59.062 62.300 0.008 0.000 0.963 13 V CB 0.647 32.475 31.823 0.008 0.000 1.025 13 V HN -0.633 7.559 8.190 0.005 0.000 0.432 14 P HA 0.040 4.473 4.420 0.022 0.000 0.289 14 P C -1.024 176.292 177.300 0.026 0.000 1.299 14 P CA -0.982 62.130 63.100 0.021 0.000 0.766 14 P CB 1.194 32.905 31.700 0.018 0.000 1.226 15 c N -1.630 116.990 118.600 0.032 0.000 2.325 15 c HA 0.207 5.026 4.570 0.039 -0.226 0.347 15 c C 1.746 175.855 174.090 0.032 0.000 1.263 15 c CA 0.821 57.174 56.329 0.039 0.000 1.806 15 c CB -1.240 41.302 42.510 0.053 0.000 2.405 15 c HN 0.180 8.430 8.230 0.033 0.000 0.537 16 c N 5.986 124.604 118.600 0.030 0.000 2.403 16 c HA -0.292 4.291 4.570 0.021 0.000 0.282 16 c C 0.008 174.114 174.090 0.026 0.000 1.297 16 c CA 2.060 58.404 56.329 0.025 0.000 1.785 16 c CB -0.245 42.280 42.510 0.024 0.000 1.963 16 c HN 0.803 9.014 8.230 0.032 0.038 0.507 17 D N -0.870 119.549 120.400 0.032 0.000 2.313 17 D HA 0.348 5.003 4.640 0.025 0.000 0.239 17 D C -1.395 174.923 176.300 0.030 0.000 1.142 17 D CA -2.062 51.957 54.000 0.030 0.000 0.847 17 D CB 0.534 41.356 40.800 0.037 0.000 1.082 17 D HN -0.456 7.908 8.370 0.038 0.029 0.480 18 P HA -0.016 4.417 4.420 0.022 0.000 0.224 18 P C -0.517 176.794 177.300 0.018 0.000 1.157 18 P CA 0.756 63.868 63.100 0.020 0.000 0.799 18 P CB 0.664 32.373 31.700 0.015 0.000 0.809 19 A N -2.784 120.046 122.820 0.017 0.000 2.259 19 A HA 0.013 4.338 4.320 0.008 0.000 0.208 19 A C -0.637 176.957 177.584 0.016 0.000 1.201 19 A CA -0.108 51.936 52.037 0.011 0.000 0.824 19 A CB -0.589 18.415 19.000 0.006 0.000 0.838 19 A HN 0.078 8.218 8.150 0.017 0.020 0.485 20 A N -0.650 122.188 122.820 0.030 0.000 2.294 20 A HA 0.285 4.758 4.320 0.039 -0.129 0.330 20 A C -1.125 176.493 177.584 0.056 0.000 1.133 20 A CA -0.940 51.126 52.037 0.047 0.000 0.836 20 A CB 2.283 21.322 19.000 0.064 0.000 1.190 20 A HN -0.755 7.210 8.150 0.031 0.203 0.492 21 T N 1.187 115.790 114.554 0.082 0.000 2.985 21 T HA 0.108 4.507 4.350 0.082 0.000 0.315 21 T C -1.153 173.667 174.700 0.200 0.000 1.001 21 T CA 0.102 62.261 62.100 0.100 0.000 1.016 21 T CB 1.517 70.411 68.868 0.044 0.000 0.993 21 T HN 0.071 8.374 8.240 0.100 -0.003 0.454 22 c N 10.808 129.508 118.600 0.168 0.000 2.658 22 c HA -0.026 4.834 4.570 0.233 -0.151 0.376 22 c C -0.858 173.361 174.090 0.214 0.000 1.202 22 c CA -0.300 56.139 56.329 0.183 0.000 1.435 22 c CB -2.545 40.025 42.510 0.100 0.000 2.076 22 c HN 0.817 9.117 8.230 0.117 0.000 0.569 23 Y N 6.186 126.535 120.300 0.082 0.000 2.562 23 Y HA 0.356 4.916 4.550 0.017 0.000 0.343 23 Y C -2.702 173.194 175.900 -0.006 0.000 1.025 23 Y CA -1.779 56.349 58.100 0.048 0.000 1.082 23 Y CB 2.895 41.402 38.460 0.079 0.000 1.264 23 Y HN 0.807 9.366 8.280 0.595 0.077 0.478 24 c N 3.207 121.494 118.600 -0.521 0.000 2.303 24 c HA 0.629 4.821 4.570 -0.847 -0.130 0.326 24 c C 0.225 173.931 174.090 -0.640 0.000 1.285 24 c CA -1.638 54.311 56.329 -0.634 0.000 1.675 24 c CB 0.508 42.850 42.510 -0.280 0.000 2.289 24 c HN 0.381 8.502 8.230 -0.181 0.000 0.512 25 R N 4.533 124.647 120.500 -0.645 0.000 2.062 25 R HA -0.079 4.222 4.340 -0.066 0.000 0.229 25 R C -0.007 176.317 176.300 0.040 0.000 1.128 25 R CA 2.134 58.120 56.100 -0.189 0.000 0.960 25 R CB 0.306 30.593 30.300 -0.022 0.000 0.855 25 R HN 0.304 8.145 8.270 -0.715 0.000 0.432 26 F N -1.137 118.774 119.950 -0.064 0.000 2.282 26 F HA 0.061 4.625 4.527 0.063 0.000 0.289 26 F C 0.872 176.697 175.800 0.042 0.000 0.959 26 F CA -1.323 56.703 58.000 0.042 0.000 1.129 26 F CB 0.303 39.368 39.000 0.109 0.000 1.864 26 F HN -0.655 7.746 8.300 0.168 0.000 0.569 27 F N 0.129 120.174 119.950 0.158 0.000 2.059 27 F HA -0.196 4.351 4.527 0.035 0.000 0.289 27 F C 0.113 175.855 175.800 -0.098 0.000 1.128 27 F CA 2.358 60.325 58.000 -0.055 0.000 1.181 27 F CB 0.747 39.604 39.000 -0.239 0.000 1.012 27 F HN -0.280 8.059 8.300 0.065 0.000 0.473 28 N N -2.070 116.679 118.700 0.082 0.000 2.716 28 N HA 0.062 4.794 4.740 -0.013 0.000 0.245 28 N C -2.103 173.375 175.510 -0.054 0.000 1.495 28 N CA 0.178 53.232 53.050 0.007 0.000 0.759 28 N CB 0.896 39.405 38.487 0.037 0.000 1.261 28 N HN -0.403 7.949 8.380 -0.046 0.000 0.515 29 A N 1.423 124.229 122.820 -0.023 0.000 1.663 29 A HA 0.125 4.380 4.320 -0.109 0.000 0.152 29 A C -1.801 175.703 177.584 -0.132 0.000 1.634 29 A CA 0.426 52.443 52.037 -0.033 0.000 1.780 29 A CB 0.875 19.974 19.000 0.165 0.000 1.649 29 A HN -0.167 7.989 8.150 0.010 0.000 1.147 30 F N 0.150 120.039 119.950 -0.101 0.000 2.445 30 F HA 0.049 4.433 4.527 -0.238 0.000 0.359 30 F C -1.486 173.908 175.800 -0.676 0.000 1.101 30 F CA 0.056 57.870 58.000 -0.310 0.000 1.177 30 F CB 0.672 39.559 39.000 -0.188 0.000 1.110 30 F HN -0.512 8.116 8.300 0.547 0.000 0.522 31 c N 5.225 123.448 118.600 -0.629 0.000 2.522 31 c HA 0.542 4.754 4.570 -0.865 -0.161 0.344 31 c C -2.337 171.481 174.090 -0.454 0.000 1.104 31 c CA -1.145 54.805 56.329 -0.632 0.000 1.317 31 c CB 1.096 43.428 42.510 -0.297 0.000 1.896 31 c HN 0.692 8.638 8.230 -0.472 0.000 0.443 32 Y N 1.129 121.429 120.300 0.001 0.000 2.829 32 Y HA 0.693 5.267 4.550 0.040 0.000 0.322 32 Y C -1.893 174.107 175.900 0.166 0.000 1.357 32 Y CA -4.299 53.844 58.100 0.072 0.000 1.081 32 Y CB 0.895 39.410 38.460 0.092 0.000 1.339 32 Y HN 0.610 8.535 8.280 -0.592 0.000 0.469 33 c N 1.003 119.835 118.600 0.387 0.000 2.373 33 c HA 0.089 4.994 4.570 0.293 -0.159 0.354 33 c C -0.812 173.445 174.090 0.279 0.000 1.249 33 c CA 0.883 57.383 56.329 0.284 0.000 1.784 33 c CB -1.616 40.993 42.510 0.164 0.000 2.408 33 c HN 0.396 8.814 8.230 0.314 0.000 0.542 34 R N 0.000 120.668 120.500 0.280 0.000 2.786 34 R HA 0.000 4.412 4.340 0.121 0.000 0.208 34 R CA 0.000 56.173 56.100 0.122 0.000 0.921 34 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 34 R HN 0.000 8.355 8.270 0.302 0.096 0.535