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 2nu3_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTKEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.155 176.094 0.101 0.000 1.182 6 V CA 0.000 62.379 62.300 0.132 0.000 1.235 6 V CB 0.000 31.874 31.823 0.086 0.000 1.184 7 D N 3.370 123.830 120.400 0.099 0.000 2.381 7 D HA 0.430 5.069 4.640 -0.000 0.000 0.235 7 D C 0.393 176.756 176.300 0.105 0.000 1.068 7 D CA -0.203 53.851 54.000 0.089 0.000 0.832 7 D CB 1.730 42.579 40.800 0.083 0.000 1.101 7 D HN 0.515 nan 8.370 nan 0.000 0.515 8 c N 2.828 121.463 118.600 0.059 0.000 2.693 8 c HA 0.093 4.663 4.570 -0.000 0.000 0.286 8 c C 2.300 176.496 174.090 0.177 0.000 1.277 8 c CA 0.301 56.648 56.329 0.032 0.000 1.705 8 c CB -1.840 40.560 42.510 -0.184 0.000 1.879 8 c HN 0.759 nan 8.230 nan 0.000 0.607 9 S N 1.506 117.290 115.700 0.140 0.000 2.400 9 S HA -0.240 4.230 4.470 -0.000 0.000 0.232 9 S C 1.408 176.079 174.600 0.119 0.000 1.025 9 S CA 1.512 59.775 58.200 0.105 0.000 0.993 9 S CB -0.438 62.801 63.200 0.066 0.000 0.808 9 S HN 0.790 nan 8.310 nan 0.000 0.478 10 E N -0.295 120.000 120.200 0.157 0.000 2.365 10 E HA 0.158 4.508 4.350 -0.000 0.000 0.188 10 E C -0.917 175.609 176.600 -0.123 0.000 1.102 10 E CA -0.323 56.087 56.400 0.016 0.000 0.927 10 E CB 0.098 29.772 29.700 -0.042 0.000 1.073 10 E HN 0.628 nan 8.360 nan 0.000 0.467 11 Y N 0.175 120.465 120.300 -0.016 0.000 2.602 11 Y HA 0.389 4.939 4.550 -0.001 0.000 0.330 11 Y C -1.791 174.090 175.900 -0.031 0.000 1.114 11 Y CA -2.504 55.581 58.100 -0.026 0.000 1.182 11 Y CB 0.757 39.191 38.460 -0.042 0.000 1.305 11 Y HN 0.052 nan 8.280 nan 0.000 0.502 12 P HA 0.310 nan 4.420 nan 0.000 0.277 12 P C -1.584 175.704 177.300 -0.020 0.000 1.271 12 P CA -0.613 62.574 63.100 0.144 0.000 0.795 12 P CB 1.222 32.970 31.700 0.080 0.000 1.101 13 K N 0.514 120.918 120.400 0.007 0.000 2.378 13 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 13 K C -1.729 174.872 176.600 0.002 0.000 0.931 13 K CA -1.619 54.618 56.287 -0.083 0.000 0.794 13 K CB 2.123 34.508 32.500 -0.192 0.000 1.181 13 K HN 0.269 nan 8.250 nan 0.000 0.425 14 P HA -0.049 nan 4.420 nan 0.000 0.226 14 P C -0.499 176.811 177.300 0.017 0.000 1.153 14 P CA 0.589 63.691 63.100 0.005 0.000 0.777 14 P CB 0.451 32.147 31.700 -0.006 0.000 0.794 15 A N -1.304 121.527 122.820 0.017 0.000 2.549 15 A HA 0.603 4.923 4.320 -0.000 0.000 0.297 15 A C -1.225 176.387 177.584 0.047 0.000 1.061 15 A CA -0.449 51.606 52.037 0.031 0.000 0.690 15 A CB 1.011 20.022 19.000 0.019 0.000 1.287 15 A HN 0.093 nan 8.150 nan 0.000 0.402 16 c N 1.171 119.810 118.600 0.065 0.000 2.634 16 c HA 0.830 5.399 4.570 -0.000 0.000 0.313 16 c C 0.973 175.106 174.090 0.071 0.000 1.198 16 c CA -0.101 56.279 56.329 0.085 0.000 1.605 16 c CB 1.593 44.170 42.510 0.112 0.000 2.196 16 c HN 1.060 nan 8.230 nan 0.000 0.486 17 T N 0.329 114.926 114.554 0.071 0.000 2.766 17 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 17 T C 0.144 174.889 174.700 0.076 0.000 1.024 17 T CA -0.216 61.921 62.100 0.063 0.000 1.018 17 T CB 0.472 69.374 68.868 0.057 0.000 1.002 17 T HN 0.627 nan 8.240 nan 0.000 0.532 18 K N 1.262 121.705 120.400 0.072 0.000 2.861 18 K HA 0.147 4.466 4.320 -0.000 0.000 0.210 18 K C 0.556 177.216 176.600 0.101 0.000 1.112 18 K CA -0.330 56.008 56.287 0.086 0.000 1.076 18 K CB 0.299 32.841 32.500 0.069 0.000 0.853 18 K HN 0.821 nan 8.250 nan 0.000 0.463 19 E N 0.283 120.544 120.200 0.102 0.000 2.349 19 E HA 0.028 4.378 4.350 -0.000 0.000 0.262 19 E C -0.984 175.721 176.600 0.175 0.000 1.088 19 E CA -0.501 55.969 56.400 0.117 0.000 0.899 19 E CB 0.843 30.593 29.700 0.083 0.000 1.044 19 E HN 0.069 nan 8.360 nan 0.000 0.420 20 Y N 1.580 121.902 120.300 0.036 0.000 2.369 20 Y HA 0.384 4.934 4.550 -0.001 0.000 0.337 20 Y C -0.600 175.324 175.900 0.039 0.000 0.961 20 Y CA -0.699 57.424 58.100 0.038 0.000 1.186 20 Y CB 0.855 39.332 38.460 0.029 0.000 1.139 20 Y HN 0.479 nan 8.280 nan 0.000 0.494 21 R N 7.353 127.651 120.500 -0.336 0.000 2.984 21 R HA 0.232 4.572 4.340 -0.000 0.000 0.252 21 R C -3.009 173.088 176.300 -0.339 0.000 1.842 21 R CA -1.728 54.210 56.100 -0.270 0.000 1.389 21 R CB 1.041 31.289 30.300 -0.086 0.000 1.454 21 R HN 0.449 nan 8.270 nan 0.000 0.578 22 P HA 0.147 nan 4.420 nan 0.000 0.272 22 P C -0.522 176.679 177.300 -0.165 0.000 1.223 22 P CA -0.004 62.863 63.100 -0.389 0.000 0.784 22 P CB 1.230 32.657 31.700 -0.454 0.000 0.923 23 L N 1.215 122.353 121.223 -0.142 0.000 2.388 23 L HA 0.474 4.814 4.340 -0.000 0.000 0.264 23 L C -0.112 176.624 176.870 -0.223 0.000 0.998 23 L CA -0.990 53.707 54.840 -0.239 0.000 0.817 23 L CB 2.393 44.197 42.059 -0.426 0.000 1.338 23 L HN 0.417 nan 8.230 nan 0.000 0.414 24 c N 1.950 120.307 118.600 -0.405 0.000 2.264 24 c HA 0.765 5.335 4.570 -0.000 0.000 0.324 24 c C 0.850 174.771 174.090 -0.282 0.000 1.267 24 c CA -0.409 55.691 56.329 -0.382 0.000 1.618 24 c CB -0.201 41.805 42.510 -0.840 0.000 2.278 24 c HN 0.896 nan 8.230 nan 0.000 0.499 25 G N 3.654 112.489 108.800 0.059 0.000 2.537 25 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 25 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 25 G C 0.904 175.857 174.900 0.089 0.000 1.189 25 G CA 0.282 45.506 45.100 0.206 0.000 0.881 25 G HN 1.181 nan 8.290 nan 0.000 0.535 26 S N -0.647 115.108 115.700 0.090 0.000 2.547 26 S HA -0.113 4.356 4.470 -0.000 0.000 0.235 26 S C 1.164 175.799 174.600 0.059 0.000 0.980 26 S CA 1.265 59.494 58.200 0.049 0.000 0.941 26 S CB -0.046 63.176 63.200 0.036 0.000 0.763 26 S HN 0.649 nan 8.310 nan 0.000 0.532 27 D N 0.933 121.391 120.400 0.097 0.000 2.325 27 D HA 0.091 4.731 4.640 -0.000 0.000 0.225 27 D C 0.227 176.563 176.300 0.060 0.000 1.096 27 D CA -0.270 53.779 54.000 0.081 0.000 0.844 27 D CB -0.925 39.943 40.800 0.113 0.000 0.925 27 D HN 0.267 nan 8.370 nan 0.000 0.513 28 N N -0.186 118.545 118.700 0.052 0.000 2.828 28 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 28 N C -0.152 175.355 175.510 -0.004 0.000 1.044 28 N CA 0.831 53.895 53.050 0.023 0.000 0.851 28 N CB -1.251 37.249 38.487 0.021 0.000 1.136 28 N HN 0.497 nan 8.380 nan 0.000 0.572 29 K N 1.231 121.628 120.400 -0.005 0.000 2.183 29 K HA 0.282 4.601 4.320 -0.000 0.000 0.274 29 K C -0.445 176.033 176.600 -0.202 0.000 1.009 29 K CA -0.162 56.035 56.287 -0.150 0.000 0.888 29 K CB 0.861 33.180 32.500 -0.303 0.000 1.078 29 K HN -0.126 nan 8.250 nan 0.000 0.459 30 T N 4.115 118.554 114.554 -0.192 0.000 2.761 30 T HA 0.147 4.497 4.350 -0.000 0.000 0.296 30 T C -0.868 173.689 174.700 -0.238 0.000 0.934 30 T CA 0.115 62.141 62.100 -0.124 0.000 1.091 30 T CB -0.080 68.772 68.868 -0.027 0.000 0.896 30 T HN 0.306 nan 8.240 nan 0.000 0.515 31 Y N 1.261 121.566 120.300 0.009 0.000 2.320 31 Y HA 0.425 4.975 4.550 -0.001 0.000 0.334 31 Y C 1.572 177.476 175.900 0.006 0.000 1.055 31 Y CA -0.626 57.506 58.100 0.053 0.000 1.143 31 Y CB 1.187 39.734 38.460 0.145 0.000 1.193 31 Y HN 0.795 nan 8.280 nan 0.000 0.477 32 G N 2.453 111.351 108.800 0.164 0.000 2.450 32 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 32 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 32 G C 0.023 174.922 174.900 -0.002 0.000 1.130 32 G CA 1.125 46.302 45.100 0.128 0.000 0.760 32 G HN 0.753 nan 8.290 nan 0.000 0.557 33 N N -2.812 115.935 118.700 0.079 0.000 3.046 33 N HA 0.132 4.872 4.740 -0.000 0.000 0.243 33 N C 0.465 176.033 175.510 0.097 0.000 1.452 33 N CA -0.281 52.798 53.050 0.049 0.000 0.882 33 N CB 0.885 39.411 38.487 0.065 0.000 1.425 33 N HN -0.022 nan 8.380 nan 0.000 0.517 34 K N -0.611 119.835 120.400 0.076 0.000 2.103 34 K HA -0.164 4.155 4.320 -0.000 0.000 0.207 34 K C 1.355 178.005 176.600 0.083 0.000 1.048 34 K CA 1.732 58.072 56.287 0.089 0.000 0.930 34 K CB -0.580 31.972 32.500 0.086 0.000 0.716 34 K HN 0.557 nan 8.250 nan 0.000 0.444 35 c N 1.289 119.972 118.600 0.138 0.000 2.446 35 c HA -0.018 4.551 4.570 -0.000 0.000 0.277 35 c C 2.395 176.553 174.090 0.114 0.000 1.275 35 c CA 1.086 57.541 56.329 0.209 0.000 1.727 35 c CB -1.397 41.266 42.510 0.256 0.000 2.010 35 c HN 0.603 nan 8.230 nan 0.000 0.486 36 N N -0.613 118.166 118.700 0.131 0.000 2.120 36 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 36 N C 1.668 177.205 175.510 0.045 0.000 1.024 36 N CA 1.732 54.867 53.050 0.141 0.000 0.852 36 N CB -0.449 38.175 38.487 0.229 0.000 1.003 36 N HN 0.646 nan 8.380 nan 0.000 0.424 37 F N 2.063 121.924 119.950 -0.147 0.000 2.069 37 F HA -0.203 4.325 4.527 0.001 0.000 0.298 37 F C 2.507 178.010 175.800 -0.494 0.000 1.113 37 F CA 1.222 58.933 58.000 -0.481 0.000 1.214 37 F CB -0.682 38.100 39.000 -0.363 0.000 0.978 37 F HN 0.027 nan 8.300 nan 0.000 0.474 38 c N 0.882 119.145 118.600 -0.563 0.000 2.422 38 c HA -0.164 4.406 4.570 -0.000 0.000 0.279 38 c C 2.582 176.302 174.090 -0.617 0.000 1.305 38 c CA 1.288 57.095 56.329 -0.869 0.000 1.757 38 c CB -1.555 39.998 42.510 -1.596 0.000 1.962 38 c HN 0.545 nan 8.230 nan 0.000 0.499 39 N N 1.052 119.548 118.700 -0.340 0.000 2.244 39 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 39 N C 1.833 177.230 175.510 -0.189 0.000 1.016 39 N CA 1.532 54.519 53.050 -0.105 0.000 0.866 39 N CB -0.437 38.070 38.487 0.034 0.000 0.980 39 N HN 0.539 nan 8.380 nan 0.000 0.430 40 A N 0.414 123.045 122.820 -0.315 0.000 1.930 40 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 40 A C 2.456 179.801 177.584 -0.397 0.000 1.175 40 A CA 1.043 52.892 52.037 -0.315 0.000 0.627 40 A CB -0.675 18.075 19.000 -0.416 0.000 0.815 40 A HN 0.085 nan 8.150 nan 0.000 0.443 41 V N -0.378 119.162 119.914 -0.623 0.000 2.287 41 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 41 V C 2.579 178.504 176.094 -0.281 0.000 1.053 41 V CA 2.073 64.060 62.300 -0.522 0.000 1.027 41 V CB -0.784 30.645 31.823 -0.657 0.000 0.646 41 V HN 0.370 nan 8.190 nan 0.000 0.447 42 V N -0.077 119.700 119.914 -0.228 0.000 2.343 42 V HA -0.309 3.810 4.120 -0.000 0.000 0.247 42 V C 2.465 178.506 176.094 -0.089 0.000 1.051 42 V CA 2.404 64.637 62.300 -0.112 0.000 1.036 42 V CB -0.579 31.217 31.823 -0.046 0.000 0.654 42 V HN 0.694 nan 8.190 nan 0.000 0.451 43 E N 0.597 120.740 120.200 -0.096 0.000 2.204 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 43 E C 2.013 178.575 176.600 -0.063 0.000 0.990 43 E CA 1.308 57.671 56.400 -0.062 0.000 0.821 43 E CB -0.121 29.550 29.700 -0.049 0.000 0.750 43 E HN 0.722 nan 8.360 nan 0.000 0.477 44 S N 0.013 115.657 115.700 -0.093 0.000 2.593 44 S HA -0.014 4.456 4.470 -0.000 0.000 0.217 44 S C 0.677 175.238 174.600 -0.066 0.000 0.966 44 S CA 0.429 58.584 58.200 -0.076 0.000 0.914 44 S CB -0.062 63.078 63.200 -0.100 0.000 0.776 44 S HN 0.418 nan 8.310 nan 0.000 0.523 45 N N 0.880 119.541 118.700 -0.065 0.000 2.754 45 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 45 N C 0.746 176.223 175.510 -0.056 0.000 1.093 45 N CA 1.281 54.301 53.050 -0.050 0.000 0.699 45 N CB -1.691 36.775 38.487 -0.034 0.000 1.016 45 N HN 1.249 nan 8.380 nan 0.000 0.552 46 G N -2.621 106.131 108.800 -0.082 0.000 2.143 46 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.249 46 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.249 46 G C 0.959 175.815 174.900 -0.073 0.000 0.981 46 G CA 1.310 46.361 45.100 -0.082 0.000 0.665 46 G HN 1.241 nan 8.290 nan 0.000 0.528 47 T N -2.251 112.260 114.554 -0.071 0.000 3.014 47 T HA 0.417 4.767 4.350 -0.000 0.000 0.263 47 T C 1.260 175.926 174.700 -0.057 0.000 1.078 47 T CA 0.956 63.025 62.100 -0.052 0.000 1.135 47 T CB 0.344 69.190 68.868 -0.037 0.000 0.895 47 T HN 0.943 nan 8.240 nan 0.000 0.480 48 L N 3.582 124.746 121.223 -0.098 0.000 2.380 48 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 48 L C 0.153 176.972 176.870 -0.085 0.000 1.138 48 L CA 0.308 55.088 54.840 -0.100 0.000 0.832 48 L CB 1.041 42.977 42.059 -0.205 0.000 1.124 48 L HN 0.511 nan 8.230 nan 0.000 0.454 49 T N 2.166 116.730 114.554 0.017 0.000 2.864 49 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 49 T C -0.655 174.153 174.700 0.181 0.000 1.082 49 T CA -0.961 61.193 62.100 0.090 0.000 1.009 49 T CB 0.959 69.845 68.868 0.030 0.000 1.234 49 T HN 0.603 nan 8.240 nan 0.000 0.526 50 L N 1.945 123.229 121.223 0.100 0.000 2.319 50 L HA 0.542 4.882 4.340 -0.000 0.000 0.280 50 L C 1.427 178.172 176.870 -0.209 0.000 1.099 50 L CA 0.464 55.174 54.840 -0.216 0.000 0.828 50 L CB 1.231 43.020 42.059 -0.450 0.000 1.150 50 L HN 0.938 nan 8.230 nan 0.000 0.442 51 S N 3.144 118.694 115.700 -0.251 0.000 2.371 51 S HA 0.132 4.601 4.470 -0.000 0.000 0.219 51 S C 0.033 174.546 174.600 -0.144 0.000 1.040 51 S CA 0.989 59.096 58.200 -0.156 0.000 0.958 51 S CB -0.165 62.956 63.200 -0.130 0.000 0.860 51 S HN 0.940 nan 8.310 nan 0.000 0.487 52 H N -2.860 116.039 119.070 -0.285 0.000 2.950 52 H HA 0.509 5.065 4.556 -0.000 0.000 0.307 52 H C -1.459 173.619 175.328 -0.418 0.000 1.403 52 H CA -1.174 54.687 56.048 -0.312 0.000 1.145 52 H CB -0.342 29.358 29.762 -0.104 0.000 1.844 52 H HN 0.092 nan 8.280 nan 0.000 0.515 53 F N 1.007 120.996 119.950 0.065 0.000 2.389 53 F HA 0.553 5.080 4.527 0.000 0.000 0.337 53 F C 1.559 177.404 175.800 0.076 0.000 1.112 53 F CA 1.427 59.414 58.000 -0.022 0.000 1.192 53 F CB 1.173 40.152 39.000 -0.034 0.000 1.185 53 F HN 1.165 nan 8.300 nan 0.000 0.552 54 G N 1.888 110.776 108.800 0.147 0.000 2.685 54 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.387 54 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.387 54 G C -0.902 174.024 174.900 0.045 0.000 1.324 54 G CA -1.212 43.947 45.100 0.098 0.000 0.878 54 G HN 0.649 nan 8.290 nan 0.000 0.527 55 K N -0.780 119.664 120.400 0.074 0.000 2.380 55 K HA 0.389 4.709 4.320 -0.000 0.000 0.267 55 K C 1.012 177.685 176.600 0.122 0.000 0.990 55 K CA -0.027 56.303 56.287 0.073 0.000 0.946 55 K CB 0.341 32.904 32.500 0.105 0.000 0.937 55 K HN 0.631 nan 8.250 nan 0.000 0.491 56 c N 0.000 118.631 118.600 0.051 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.378 56.329 0.082 0.000 1.963 56 c CB 0.000 42.516 42.510 0.009 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568