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 1koz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcVRFWGKcS QTSDccPHLA cKSKWPRNIc VWDGSV 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 D HA 0.000 4.646 4.640 0.010 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 c N 0.693 119.300 118.600 0.012 0.000 2.905 2 c HA 0.021 4.598 4.570 0.012 0.000 0.371 2 c C -0.600 173.504 174.090 0.024 0.000 1.299 2 c CA -0.263 56.075 56.329 0.014 0.000 2.016 2 c CB 0.756 43.272 42.510 0.010 0.000 2.596 2 c HN 0.130 8.365 8.230 0.008 0.000 0.747 3 V N 0.941 120.872 119.914 0.028 0.000 2.925 3 V HA 0.197 4.347 4.120 0.050 0.000 0.311 3 V C -1.150 174.975 176.094 0.052 0.000 1.104 3 V CA -1.219 61.107 62.300 0.044 0.000 0.954 3 V CB 3.449 35.297 31.823 0.041 0.000 1.022 3 V HN -0.078 8.121 8.190 0.023 0.004 0.427 4 R N 3.981 124.530 120.500 0.081 0.000 2.740 4 R HA 0.181 4.566 4.340 0.075 0.000 0.223 4 R C -0.995 175.388 176.300 0.140 0.000 1.362 4 R CA -1.340 54.821 56.100 0.102 0.000 1.069 4 R CB 0.695 31.070 30.300 0.125 0.000 1.739 4 R HN 0.101 8.426 8.270 0.093 0.000 0.533 5 F N 0.334 120.290 119.950 0.011 0.000 2.604 5 F HA -0.385 3.946 4.527 -0.328 0.000 0.390 5 F C 0.074 175.839 175.800 -0.058 0.000 1.053 5 F CA 1.305 59.199 58.000 -0.177 0.000 1.256 5 F CB 0.187 39.151 39.000 -0.060 0.000 0.996 5 F HN -0.157 8.299 8.300 0.259 0.000 0.564 6 W N 1.582 123.209 121.300 0.545 0.000 3.957 6 W HA -0.347 4.459 4.660 0.244 0.000 0.440 6 W C -1.569 175.048 176.519 0.163 0.000 1.792 6 W CA -0.081 57.429 57.345 0.275 0.000 0.635 6 W CB -2.312 27.265 29.460 0.196 0.000 2.887 6 W HN -0.236 7.788 8.180 -0.260 0.000 0.739 7 G N -0.658 108.296 108.800 0.258 0.000 2.733 7 G HA2 0.071 4.134 3.960 0.171 0.000 0.289 7 G HA3 0.071 4.108 3.960 0.127 0.000 0.289 7 G C -1.270 173.695 174.900 0.107 0.000 1.473 7 G CA -0.868 44.329 45.100 0.161 0.000 1.123 7 G HN -0.741 7.767 8.290 0.206 -0.093 0.544 8 K N 4.627 125.079 120.400 0.088 0.000 2.438 8 K HA -0.253 4.387 4.320 0.050 -0.290 0.270 8 K C -1.056 175.566 176.600 0.036 0.000 1.095 8 K CA 1.323 57.641 56.287 0.052 0.000 1.174 8 K CB -1.138 31.383 32.500 0.036 0.000 0.830 8 K HN 0.160 8.466 8.250 0.093 0.000 0.487 9 c N 5.068 123.684 118.600 0.027 0.000 3.090 9 c HA 0.409 5.192 4.570 0.011 -0.206 0.305 9 c C -1.085 173.008 174.090 0.004 0.000 1.292 9 c CA -2.297 54.039 56.329 0.012 0.000 1.482 9 c CB 2.901 45.414 42.510 0.005 0.000 1.897 9 c HN 0.035 8.220 8.230 0.030 0.063 0.469 10 S N 2.466 118.165 115.700 -0.002 0.000 2.655 10 S HA 0.047 4.515 4.470 -0.004 0.000 0.231 10 S C 0.226 174.821 174.600 -0.009 0.000 1.044 10 S CA 1.760 59.957 58.200 -0.005 0.000 0.910 10 S CB 1.184 64.381 63.200 -0.004 0.000 0.833 10 S HN 0.095 8.809 8.310 -0.002 -0.406 0.581 11 Q N -2.206 117.587 119.800 -0.012 0.000 1.700 11 Q HA 0.032 4.360 4.340 -0.021 0.000 0.157 11 Q C -1.356 174.632 176.000 -0.020 0.000 0.667 11 Q CA 0.664 56.457 55.803 -0.017 0.000 0.718 11 Q CB 2.403 31.133 28.738 -0.014 0.000 1.160 11 Q HN -0.463 7.801 8.270 -0.011 0.000 0.356 12 T N 1.417 115.962 114.554 -0.015 0.000 2.933 12 T HA 0.333 4.671 4.350 -0.019 0.000 0.305 12 T C -0.575 174.119 174.700 -0.011 0.000 1.092 12 T CA -0.370 61.721 62.100 -0.015 0.000 1.008 12 T CB 1.914 70.774 68.868 -0.014 0.000 1.102 12 T HN -0.281 7.952 8.240 -0.012 0.000 0.469 13 S N 2.025 117.719 115.700 -0.010 0.000 3.886 13 S HA -0.300 4.167 4.470 -0.005 0.000 0.398 13 S C -1.198 173.400 174.600 -0.003 0.000 0.931 13 S CA 0.886 59.083 58.200 -0.006 0.000 1.217 13 S CB -0.071 63.126 63.200 -0.005 0.000 0.874 13 S HN 0.429 8.731 8.310 -0.012 0.000 0.521 14 D N -0.729 119.668 120.400 -0.004 0.000 2.880 14 D HA 0.158 4.800 4.640 0.004 0.000 0.168 14 D C -0.660 175.642 176.300 0.003 0.000 1.452 14 D CA 0.839 54.839 54.000 0.001 0.000 1.553 14 D CB 1.181 41.980 40.800 -0.002 0.000 1.386 14 D HN -0.237 8.128 8.370 -0.007 0.000 0.208 15 c N -2.533 116.067 118.600 -0.001 0.000 2.644 15 c HA 0.097 4.779 4.570 0.014 -0.104 0.330 15 c C -0.089 174.003 174.090 0.004 0.000 1.606 15 c CA -1.872 54.458 56.329 0.003 0.000 2.115 15 c CB 0.266 42.770 42.510 -0.012 0.000 1.990 15 c HN -0.158 8.067 8.230 -0.009 0.000 0.581 16 c N 1.795 120.404 118.600 0.015 0.000 2.595 16 c HA 0.339 4.919 4.570 0.017 0.000 0.384 16 c C 0.276 174.388 174.090 0.037 0.000 1.289 16 c CA -0.579 55.766 56.329 0.028 0.000 2.372 16 c CB -0.498 42.036 42.510 0.040 0.000 2.593 16 c HN -0.070 8.172 8.230 0.020 0.000 0.639 17 P HA -0.123 4.300 4.420 0.004 0.000 0.226 17 P C -0.534 176.818 177.300 0.086 0.000 1.146 17 P CA 1.463 64.591 63.100 0.047 0.000 0.773 17 P CB -0.130 31.605 31.700 0.058 0.000 0.772 18 H N -3.768 115.285 119.070 -0.028 0.000 2.536 18 H HA 0.029 4.558 4.556 -0.046 0.000 0.276 18 H C -1.719 173.550 175.328 -0.098 0.000 1.019 18 H CA 0.585 56.626 56.048 -0.013 0.000 1.159 18 H CB 0.555 30.384 29.762 0.112 0.000 1.373 18 H HN -0.020 8.320 8.280 0.226 0.075 0.584 19 L N -3.779 117.393 121.223 -0.085 0.000 2.357 19 L HA 0.243 4.455 4.340 -0.383 -0.101 0.244 19 L C -2.187 174.553 176.870 -0.217 0.000 1.115 19 L CA -1.026 53.677 54.840 -0.227 0.000 0.919 19 L CB 4.407 46.368 42.059 -0.164 0.000 1.532 19 L HN -0.660 7.443 8.230 -0.036 0.106 0.416 20 A N -2.580 120.092 122.820 -0.247 0.000 2.486 20 A HA 0.367 4.603 4.320 -0.142 0.000 0.289 20 A C -2.246 175.254 177.584 -0.140 0.000 1.176 20 A CA -1.624 50.306 52.037 -0.178 0.000 0.757 20 A CB 3.018 21.899 19.000 -0.199 0.000 1.337 20 A HN 0.240 8.201 8.150 -0.314 0.000 0.423 21 c N 0.736 119.281 118.600 -0.092 0.000 2.582 21 c HA 0.291 4.973 4.570 -0.057 -0.146 0.477 21 c C -0.368 173.699 174.090 -0.039 0.000 1.221 21 c CA -1.374 54.921 56.329 -0.058 0.000 1.572 21 c CB -2.929 39.558 42.510 -0.038 0.000 1.866 21 c HN 0.425 8.604 8.230 -0.086 0.000 0.594 22 K N 2.914 123.285 120.400 -0.048 0.000 2.637 22 K HA 0.229 4.558 4.320 0.016 0.000 0.248 22 K C -1.530 175.096 176.600 0.044 0.000 0.971 22 K CA -0.623 55.662 56.287 -0.004 0.000 0.858 22 K CB 1.765 34.252 32.500 -0.023 0.000 1.170 22 K HN -0.720 7.419 8.250 -0.091 0.056 0.443 23 S N 4.093 119.872 115.700 0.130 0.000 2.722 23 S HA 0.164 4.854 4.470 0.367 0.000 0.292 23 S C -0.392 174.410 174.600 0.338 0.000 1.135 23 S CA -0.514 57.884 58.200 0.330 0.000 1.003 23 S CB 1.715 65.141 63.200 0.377 0.000 1.067 23 S HN 0.124 8.496 8.310 0.104 0.000 0.546 24 K N -2.715 117.983 120.400 0.496 0.000 2.593 24 K HA 0.265 4.745 4.320 0.266 0.000 0.208 24 K C -0.975 175.868 176.600 0.405 0.000 1.051 24 K CA 0.023 56.527 56.287 0.361 0.000 1.111 24 K CB 0.379 33.100 32.500 0.368 0.000 0.849 24 K HN 0.269 8.992 8.250 0.789 0.000 0.479 25 W N -0.549 120.827 121.300 0.125 0.000 5.273 25 W HA 0.061 4.741 4.660 0.033 0.000 0.154 25 W C -1.768 174.782 176.519 0.053 0.000 2.416 25 W CA 0.603 57.972 57.345 0.041 0.000 1.787 25 W CB -0.457 28.976 29.460 -0.046 0.000 0.721 25 W HN -0.178 8.128 8.180 0.334 0.075 1.087 26 P HA -0.145 3.650 4.420 -1.041 0.000 0.218 26 P C -0.995 176.125 177.300 -0.300 0.000 1.148 26 P CA 1.713 64.459 63.100 -0.591 0.000 0.822 26 P CB -0.469 31.143 31.700 -0.146 0.000 0.784 27 R N -5.942 114.505 120.500 -0.090 0.000 3.264 27 R HA -0.343 4.012 4.340 0.026 0.000 0.251 27 R C -0.770 175.506 176.300 -0.040 0.000 0.971 27 R CA 0.589 56.667 56.100 -0.036 0.000 0.658 27 R CB -3.271 26.983 30.300 -0.076 0.000 1.095 27 R HN 0.174 8.435 8.270 0.017 0.020 0.443 28 N N -4.411 114.287 118.700 -0.002 0.000 3.664 28 N HA -0.027 4.712 4.740 -0.001 0.000 0.129 28 N C -1.790 173.739 175.510 0.031 0.000 0.945 28 N CA 0.507 53.555 53.050 -0.002 0.000 3.053 28 N CB 1.229 39.694 38.487 -0.037 0.000 1.250 28 N HN -0.133 8.272 8.380 0.040 0.000 0.800 29 I N -7.181 113.430 120.570 0.068 0.000 3.493 29 I HA 0.702 4.993 4.170 0.071 -0.078 0.315 29 I C -2.556 173.589 176.117 0.046 0.000 1.202 29 I CA -2.335 59.021 61.300 0.094 0.000 0.943 29 I CB 3.629 41.755 38.000 0.210 0.000 1.349 29 I HN -0.416 7.838 8.210 0.073 0.000 0.480 30 c N 1.211 119.824 118.600 0.020 0.000 2.319 30 c HA 0.768 5.483 4.570 -0.091 -0.199 0.323 30 c C -0.699 173.261 174.090 -0.216 0.000 1.277 30 c CA -1.617 54.664 56.329 -0.079 0.000 1.517 30 c CB 0.253 42.732 42.510 -0.052 0.000 2.206 30 c HN -0.040 8.225 8.230 0.066 0.005 0.486 31 V N 0.205 119.894 119.914 -0.375 0.000 2.483 31 V HA 0.682 4.275 4.120 -0.879 0.000 0.295 31 V C -1.156 174.411 176.094 -0.878 0.000 1.035 31 V CA -2.361 59.479 62.300 -0.767 0.000 0.896 31 V CB 2.481 33.885 31.823 -0.698 0.000 0.986 31 V HN 0.376 8.395 8.190 -0.286 0.000 0.447 32 W N 6.061 126.324 121.300 -1.728 0.000 2.364 32 W HA -0.406 3.843 4.660 -0.685 0.000 0.343 32 W C -1.407 174.690 176.519 -0.704 0.000 1.237 32 W CA 0.732 57.403 57.345 -1.123 0.000 1.319 32 W CB 0.246 28.834 29.460 -1.453 0.000 1.179 32 W HN 0.479 7.094 8.180 -2.608 0.000 0.578 33 D N 5.738 125.255 120.400 -1.472 0.000 2.352 33 D HA 0.060 4.179 4.640 -0.868 0.000 0.245 33 D C -0.013 175.193 176.300 -1.822 0.000 1.224 33 D CA 0.801 54.010 54.000 -1.319 0.000 0.879 33 D CB -0.216 40.028 40.800 -0.927 0.000 1.057 33 D HN -0.328 7.335 8.370 -1.179 0.000 0.491 34 G N 3.564 111.745 108.800 -1.030 0.000 4.928 34 G HA2 0.268 3.997 3.960 -0.384 0.000 0.321 34 G HA3 0.268 4.250 3.960 0.038 0.000 0.321 34 G C -0.404 174.394 174.900 -0.170 0.000 1.455 34 G CA -0.402 44.465 45.100 -0.388 0.000 1.081 34 G HN -0.115 7.747 8.290 -0.713 0.000 0.569 35 S N 3.007 118.567 115.700 -0.234 0.000 3.517 35 S HA 0.057 4.470 4.470 -0.096 0.000 0.284 35 S C 0.743 175.309 174.600 -0.055 0.000 1.260 35 S CA 0.087 58.212 58.200 -0.126 0.000 0.975 35 S CB -0.634 62.472 63.200 -0.157 0.000 1.540 35 S HN -0.287 7.806 8.310 -0.363 0.000 0.506 36 V N 0.000 119.911 119.914 -0.004 0.000 2.409 36 V HA 0.000 4.143 4.120 0.038 0.000 0.244 36 V CA 0.000 62.314 62.300 0.024 0.000 1.235 36 V CB 0.000 31.850 31.823 0.046 0.000 1.184 36 V HN 0.000 8.171 8.190 0.008 0.024 0.556