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 2dys_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.163 175.328 -0.276 0.000 0.993 2 H CA 0.000 55.845 56.048 -0.338 0.000 1.023 2 H CB 0.000 29.660 29.762 -0.170 0.000 1.292 3 Y N 0.420 121.024 120.300 0.507 0.000 2.374 3 Y HA 0.305 4.855 4.550 0.000 0.000 0.322 3 Y C 1.196 177.104 175.900 0.014 0.000 1.275 3 Y CA -0.604 57.599 58.100 0.172 0.000 1.307 3 Y CB 0.478 39.021 38.460 0.138 0.000 1.282 3 Y HN 0.285 nan 8.280 nan 0.000 0.509 4 E N 1.722 122.028 120.200 0.176 0.000 2.360 4 E HA 0.112 4.462 4.350 0.000 0.000 0.269 4 E C -0.833 175.778 176.600 0.019 0.000 1.022 4 E CA 0.024 56.451 56.400 0.044 0.000 0.887 4 E CB 0.660 30.373 29.700 0.021 0.000 0.990 4 E HN 0.650 nan 8.360 nan 0.000 0.426 5 E N 0.138 120.323 120.200 -0.026 0.000 2.336 5 E HA 0.661 5.011 4.350 0.000 0.000 0.267 5 E C -0.115 176.462 176.600 -0.038 0.000 0.906 5 E CA -0.932 55.450 56.400 -0.031 0.000 0.781 5 E CB 2.114 31.785 29.700 -0.047 0.000 1.261 5 E HN 0.644 nan 8.360 nan 0.000 0.436 6 G N 1.421 110.199 108.800 -0.037 0.000 2.525 6 G HA2 -0.117 3.843 3.960 0.000 0.000 0.685 6 G HA3 -0.117 3.843 3.960 0.000 0.000 0.685 6 G C -2.916 171.957 174.900 -0.046 0.000 1.290 6 G CA -1.349 43.728 45.100 -0.038 0.000 0.915 6 G HN 0.366 nan 8.290 nan 0.000 0.548 7 P HA 0.344 nan 4.420 nan 0.000 0.262 7 P C 1.134 178.396 177.300 -0.063 0.000 1.182 7 P CA 2.274 65.346 63.100 -0.047 0.000 0.761 7 P CB 0.540 32.218 31.700 -0.036 0.000 0.795 8 G N 2.546 111.295 108.800 -0.086 0.000 2.168 8 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 8 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 8 G C 0.947 175.761 174.900 -0.145 0.000 0.977 8 G CA 0.192 45.221 45.100 -0.118 0.000 0.659 8 G HN 0.518 nan 8.290 nan 0.000 0.533 9 K N 0.078 120.403 120.400 -0.125 0.000 2.412 9 K HA 0.111 4.431 4.320 0.000 0.000 0.202 9 K C 1.298 177.820 176.600 -0.130 0.000 1.102 9 K CA 0.649 56.867 56.287 -0.115 0.000 1.027 9 K CB 0.165 32.624 32.500 -0.068 0.000 0.931 9 K HN 0.584 nan 8.250 nan 0.000 0.557 10 N N 1.810 120.428 118.700 -0.137 0.000 2.327 10 N HA 0.063 4.803 4.740 0.000 0.000 0.231 10 N C 0.252 175.648 175.510 -0.190 0.000 1.130 10 N CA -0.231 52.740 53.050 -0.131 0.000 0.845 10 N CB -0.439 37.998 38.487 -0.084 0.000 1.073 10 N HN 0.227 nan 8.380 nan 0.000 0.496 11 I N -4.144 116.252 120.570 -0.289 0.000 2.785 11 I HA 0.517 4.687 4.170 0.000 0.000 0.302 11 I C -1.859 174.001 176.117 -0.427 0.000 1.069 11 I CA -2.195 58.841 61.300 -0.440 0.000 1.045 11 I CB 2.210 39.690 38.000 -0.866 0.000 1.236 11 I HN -0.346 nan 8.210 nan 0.000 0.429 12 P HA 0.093 nan 4.420 nan 0.000 0.241 12 P C -0.222 177.024 177.300 -0.090 0.000 1.191 12 P CA 0.712 63.720 63.100 -0.154 0.000 0.771 12 P CB -0.124 31.558 31.700 -0.031 0.000 0.929 13 F N -1.495 118.398 119.950 -0.095 0.000 2.575 13 F HA 0.745 5.272 4.527 0.000 0.000 0.330 13 F C 0.137 175.899 175.800 -0.064 0.000 1.056 13 F CA -1.781 56.168 58.000 -0.084 0.000 0.964 13 F CB 0.643 39.572 39.000 -0.117 0.000 1.258 13 F HN -0.356 nan 8.300 nan 0.000 0.484 14 S N 0.207 115.959 115.700 0.085 0.000 2.554 14 S HA 0.540 5.010 4.470 0.000 0.000 0.278 14 S C 0.072 174.732 174.600 0.100 0.000 1.242 14 S CA -0.233 57.975 58.200 0.014 0.000 1.051 14 S CB 1.242 64.456 63.200 0.024 0.000 0.986 14 S HN 1.169 nan 8.310 nan 0.000 0.502 15 V N 2.363 122.288 119.914 0.019 0.000 3.070 15 V HA 0.475 4.595 4.120 0.000 0.000 0.345 15 V C 1.209 177.299 176.094 -0.008 0.000 1.403 15 V CA -0.053 62.269 62.300 0.038 0.000 1.155 15 V CB -0.082 31.759 31.823 0.030 0.000 1.140 15 V HN 0.749 nan 8.190 nan 0.000 0.505 16 E N 2.080 122.277 120.200 -0.004 0.000 2.051 16 E HA -0.099 4.251 4.350 0.000 0.000 0.192 16 E C 1.092 177.687 176.600 -0.008 0.000 0.991 16 E CA 1.341 57.737 56.400 -0.007 0.000 0.799 16 E CB 0.054 29.756 29.700 0.004 0.000 0.748 16 E HN 0.776 nan 8.360 nan 0.000 0.449 17 N N -0.298 118.403 118.700 0.001 0.000 2.443 17 N HA 0.026 4.766 4.740 0.000 0.000 0.269 17 N C 0.363 175.823 175.510 -0.082 0.000 0.985 17 N CA -0.099 52.950 53.050 -0.003 0.000 0.921 17 N CB 0.957 39.484 38.487 0.066 0.000 1.195 17 N HN 0.106 nan 8.380 nan 0.000 0.492 18 K N 2.609 122.855 120.400 -0.257 0.000 2.281 18 K HA -0.089 4.231 4.320 0.000 0.000 0.203 18 K C 0.756 177.023 176.600 -0.555 0.000 1.046 18 K CA 1.096 57.099 56.287 -0.474 0.000 0.938 18 K CB -0.018 32.058 32.500 -0.706 0.000 0.737 18 K HN 0.529 nan 8.250 nan 0.000 0.458 19 W N 1.108 122.421 121.300 0.021 0.000 2.494 19 W HA 0.215 4.875 4.660 -0.000 0.000 0.286 19 W C 2.601 179.134 176.519 0.022 0.000 1.218 19 W CA -0.250 57.105 57.345 0.018 0.000 1.313 19 W CB 0.013 29.481 29.460 0.014 0.000 1.105 19 W HN -0.058 nan 8.180 nan 0.000 0.561 20 R N 0.876 121.489 120.500 0.188 0.000 2.073 20 R HA -0.175 4.165 4.340 0.000 0.000 0.234 20 R C 2.145 178.495 176.300 0.084 0.000 1.134 20 R CA 1.615 57.790 56.100 0.126 0.000 0.952 20 R CB -0.803 29.555 30.300 0.096 0.000 0.850 20 R HN 0.220 nan 8.270 nan 0.000 0.433 21 L N 1.265 122.514 121.223 0.043 0.000 2.042 21 L HA -0.181 4.159 4.340 0.000 0.000 0.210 21 L C 2.204 179.078 176.870 0.007 0.000 1.076 21 L CA 1.534 56.387 54.840 0.021 0.000 0.749 21 L CB -0.705 41.351 42.059 -0.005 0.000 0.893 21 L HN 0.215 nan 8.230 nan 0.000 0.432 22 L N 0.054 121.283 121.223 0.009 0.000 2.042 22 L HA -0.153 4.187 4.340 0.000 0.000 0.210 22 L C 2.518 179.438 176.870 0.083 0.000 1.076 22 L CA 2.155 57.020 54.840 0.042 0.000 0.749 22 L CB -1.180 40.947 42.059 0.112 0.000 0.893 22 L HN 0.331 nan 8.230 nan 0.000 0.432 23 A N -0.889 121.994 122.820 0.104 0.000 1.877 23 A HA -0.224 4.096 4.320 0.000 0.000 0.216 23 A C 2.227 179.859 177.584 0.081 0.000 1.186 23 A CA 2.137 54.232 52.037 0.097 0.000 0.620 23 A CB -0.525 18.534 19.000 0.099 0.000 0.822 23 A HN 0.477 nan 8.150 nan 0.000 0.443 24 M N -0.850 118.786 119.600 0.060 0.000 2.065 24 M HA -0.168 4.312 4.480 0.000 0.000 0.259 24 M C 2.424 178.763 176.300 0.065 0.000 1.071 24 M CA 1.823 57.145 55.300 0.037 0.000 1.109 24 M CB -1.268 31.319 32.600 -0.022 0.000 1.313 24 M HN 0.463 nan 8.290 nan 0.000 0.408 25 M N -1.030 118.604 119.600 0.056 0.000 2.108 25 M HA -0.193 4.287 4.480 0.000 0.000 0.261 25 M C 2.102 178.615 176.300 0.355 0.000 1.066 25 M CA 1.667 57.097 55.300 0.217 0.000 1.107 25 M CB -0.874 31.808 32.600 0.137 0.000 1.356 25 M HN 0.293 nan 8.290 nan 0.000 0.406 26 T N 1.157 115.827 114.554 0.194 0.000 2.821 26 T HA -0.052 4.298 4.350 0.000 0.000 0.267 26 T C 1.802 176.601 174.700 0.165 0.000 1.046 26 T CA 1.018 63.218 62.100 0.166 0.000 1.139 26 T CB -0.155 68.775 68.868 0.103 0.000 0.871 26 T HN 0.303 nan 8.240 nan 0.000 0.454 27 L N -0.447 120.860 121.223 0.140 0.000 2.044 27 L HA 0.023 4.363 4.340 0.000 0.000 0.205 27 L C 2.194 179.124 176.870 0.100 0.000 1.075 27 L CA 1.157 56.056 54.840 0.098 0.000 0.747 27 L CB -0.564 41.542 42.059 0.079 0.000 0.903 27 L HN 0.215 nan 8.230 nan 0.000 0.435 28 F N 0.961 120.886 119.950 -0.041 0.000 2.011 28 F HA -0.300 4.227 4.527 0.000 0.000 0.296 28 F C 2.236 177.927 175.800 -0.182 0.000 1.144 28 F CA 1.874 59.763 58.000 -0.186 0.000 1.185 28 F CB -0.554 38.221 39.000 -0.375 0.000 0.961 28 F HN -0.141 nan 8.300 nan 0.000 0.485 29 F N 0.299 120.299 119.950 0.082 0.000 2.259 29 F HA 0.043 4.570 4.527 0.000 0.000 0.298 29 F C 2.643 178.456 175.800 0.022 0.000 1.088 29 F CA 1.062 59.059 58.000 -0.004 0.000 1.358 29 F CB -1.406 37.644 39.000 0.083 0.000 1.040 29 F HN 0.097 nan 8.300 nan 0.000 0.505 30 G N -0.077 108.859 108.800 0.228 0.000 2.418 30 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 30 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 30 G C 1.783 176.763 174.900 0.133 0.000 1.158 30 G CA 1.137 46.345 45.100 0.182 0.000 0.771 30 G HN 0.437 nan 8.290 nan 0.000 0.545 31 S N 0.808 116.523 115.700 0.025 0.000 2.368 31 S HA 0.005 4.475 4.470 0.000 0.000 0.225 31 S C 2.489 177.067 174.600 -0.036 0.000 1.030 31 S CA 1.510 59.685 58.200 -0.042 0.000 0.999 31 S CB -0.968 62.170 63.200 -0.103 0.000 0.844 31 S HN 0.447 nan 8.310 nan 0.000 0.459 32 G N 0.760 109.513 108.800 -0.079 0.000 2.421 32 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 32 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 32 G C 1.209 176.167 174.900 0.096 0.000 1.171 32 G CA 0.797 45.864 45.100 -0.054 0.000 0.775 32 G HN 0.481 nan 8.290 nan 0.000 0.543 33 F N 2.338 122.325 119.950 0.061 0.000 2.134 33 F HA 0.115 4.642 4.527 0.000 0.000 0.299 33 F C 2.762 178.726 175.800 0.274 0.000 1.097 33 F CA 1.164 59.257 58.000 0.154 0.000 1.264 33 F CB -0.212 38.873 39.000 0.142 0.000 1.001 33 F HN 0.221 nan 8.300 nan 0.000 0.479 34 A N 0.164 123.108 122.820 0.206 0.000 1.929 34 A HA 0.043 4.363 4.320 0.000 0.000 0.216 34 A C 2.434 180.227 177.584 0.349 0.000 1.176 34 A CA 1.360 53.565 52.037 0.279 0.000 0.628 34 A CB -1.490 17.629 19.000 0.197 0.000 0.816 34 A HN 0.466 nan 8.150 nan 0.000 0.444 35 A N 0.800 123.706 122.820 0.144 0.000 1.894 35 A HA -0.200 4.120 4.320 0.000 0.000 0.220 35 A C 0.316 177.962 177.584 0.104 0.000 1.237 35 A CA 2.365 54.459 52.037 0.095 0.000 0.660 35 A CB -1.987 17.012 19.000 -0.002 0.000 0.835 35 A HN 0.451 nan 8.150 nan 0.000 0.461 36 P HA -0.141 nan 4.420 nan 0.000 0.216 36 P C 1.112 178.294 177.300 -0.197 0.000 1.153 36 P CA 1.258 64.255 63.100 -0.172 0.000 0.858 36 P CB -0.218 31.262 31.700 -0.367 0.000 0.789 37 F N -2.269 117.650 119.950 -0.051 0.000 2.126 37 F HA -0.150 4.377 4.527 0.000 0.000 0.299 37 F C 2.022 177.720 175.800 -0.170 0.000 1.096 37 F CA 1.302 59.233 58.000 -0.116 0.000 1.255 37 F CB -1.184 37.726 39.000 -0.150 0.000 0.997 37 F HN -0.146 nan 8.300 nan 0.000 0.479 38 F N -0.335 119.690 119.950 0.125 0.000 2.367 38 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 38 F C 2.206 178.044 175.800 0.064 0.000 1.094 38 F CA 0.741 58.791 58.000 0.083 0.000 1.409 38 F CB -0.735 38.300 39.000 0.059 0.000 1.064 38 F HN -0.095 nan 8.300 nan 0.000 0.528 39 I N -1.161 119.505 120.570 0.159 0.000 2.353 39 I HA -0.210 3.960 4.170 0.000 0.000 0.248 39 I C 2.213 178.386 176.117 0.093 0.000 1.119 39 I CA 0.619 61.977 61.300 0.097 0.000 1.417 39 I CB -0.482 37.528 38.000 0.016 0.000 1.078 39 I HN -0.095 nan 8.210 nan 0.000 0.421 40 V N 1.139 121.058 119.914 0.007 0.000 2.295 40 V HA -0.291 3.829 4.120 0.000 0.000 0.246 40 V C 2.680 178.770 176.094 -0.008 0.000 1.049 40 V CA 2.071 64.353 62.300 -0.030 0.000 1.024 40 V CB -0.754 31.008 31.823 -0.101 0.000 0.648 40 V HN 0.442 nan 8.190 nan 0.000 0.447 41 R N -0.385 120.103 120.500 -0.020 0.000 2.091 41 R HA -0.269 4.071 4.340 0.000 0.000 0.238 41 R C 2.382 178.696 176.300 0.023 0.000 1.136 41 R CA 2.420 58.499 56.100 -0.034 0.000 0.959 41 R CB -0.554 29.680 30.300 -0.109 0.000 0.856 41 R HN 0.738 nan 8.270 nan 0.000 0.437 42 H N 0.225 119.296 119.070 0.001 0.000 2.319 42 H HA -0.118 4.438 4.556 0.000 0.000 0.299 42 H C 2.021 177.349 175.328 -0.000 0.000 1.092 42 H CA 2.247 58.305 56.048 0.017 0.000 1.302 42 H CB 0.021 29.804 29.762 0.036 0.000 1.373 42 H HN 0.231 nan 8.280 nan 0.000 0.497 43 Q N 0.135 119.934 119.800 -0.001 0.000 2.170 43 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 43 Q C 2.636 178.580 176.000 -0.093 0.000 0.976 43 Q CA 1.250 57.016 55.803 -0.061 0.000 0.858 43 Q CB -0.104 28.646 28.738 0.020 0.000 0.907 43 Q HN 0.563 nan 8.270 nan 0.000 0.433 44 L N -0.184 120.997 121.223 -0.069 0.000 2.217 44 L HA -0.061 4.279 4.340 0.000 0.000 0.211 44 L C 1.937 178.761 176.870 -0.076 0.000 1.107 44 L CA 0.439 55.242 54.840 -0.062 0.000 0.783 44 L CB -0.188 41.843 42.059 -0.046 0.000 0.919 44 L HN 0.122 nan 8.230 nan 0.000 0.442 45 L N -0.606 120.555 121.223 -0.103 0.000 2.591 45 L HA -0.018 4.322 4.340 0.000 0.000 0.228 45 L C 1.913 178.704 176.870 -0.132 0.000 1.133 45 L CA 0.412 55.192 54.840 -0.101 0.000 0.880 45 L CB -0.111 41.899 42.059 -0.081 0.000 1.033 45 L HN 0.214 nan 8.230 nan 0.000 0.450 46 K N -0.160 120.140 120.400 -0.166 0.000 2.244 46 K HA 0.140 4.460 4.320 0.000 0.000 0.200 46 K C 0.484 177.032 176.600 -0.086 0.000 1.052 46 K CA 0.413 56.610 56.287 -0.151 0.000 0.980 46 K CB 0.700 33.080 32.500 -0.199 0.000 0.838 46 K HN -0.020 nan 8.250 nan 0.000 0.481 47 K N 0.000 120.355 120.400 -0.075 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 47 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543