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 2voy_1_B DATA FIRST_RESID 36 DATA SEQUENCE YGHNELPAEE GKSLWELVIE QFEDLLVRIL LLAACISFVL AW 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.857 175.900 -0.071 0.000 1.272 36 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 36 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 37 G N 0.999 109.791 108.800 -0.013 0.000 2.582 37 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.222 37 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.222 37 G C -1.226 173.579 174.900 -0.158 0.000 1.311 37 G CA -0.569 44.441 45.100 -0.150 0.000 0.915 37 G HN 0.252 nan 8.290 nan 0.000 0.528 38 H N 0.528 119.625 119.070 0.045 0.000 2.548 38 H HA 0.328 4.883 4.556 -0.000 0.000 0.331 38 H C 0.957 176.305 175.328 0.032 0.000 1.093 38 H CA -0.180 55.890 56.048 0.035 0.000 1.367 38 H CB 1.181 30.956 29.762 0.022 0.000 1.455 38 H HN 0.521 nan 8.280 nan 0.000 0.519 39 N N 3.168 121.965 118.700 0.161 0.000 2.950 39 N HA -0.070 4.670 4.740 -0.000 0.000 0.313 39 N C -0.707 174.844 175.510 0.069 0.000 1.213 39 N CA -0.021 53.081 53.050 0.087 0.000 1.184 39 N CB -0.294 38.231 38.487 0.063 0.000 1.454 39 N HN 0.664 nan 8.380 nan 0.000 0.532 40 E N 0.213 120.458 120.200 0.074 0.000 2.352 40 E HA 0.294 4.644 4.350 -0.000 0.000 0.280 40 E C -1.274 175.351 176.600 0.041 0.000 0.930 40 E CA -1.019 55.411 56.400 0.050 0.000 0.765 40 E CB 0.615 30.346 29.700 0.050 0.000 1.219 40 E HN -0.068 nan 8.360 nan 0.000 0.434 41 L N 3.286 124.524 121.223 0.025 0.000 2.456 41 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 41 L C -1.764 175.120 176.870 0.022 0.000 1.189 41 L CA -1.258 53.593 54.840 0.020 0.000 0.846 41 L CB -0.307 41.758 42.059 0.011 0.000 1.111 41 L HN 0.585 nan 8.230 nan 0.000 0.475 42 P HA 0.103 nan 4.420 nan 0.000 0.267 42 P C -0.902 176.408 177.300 0.016 0.000 1.200 42 P CA -0.409 62.705 63.100 0.023 0.000 0.772 42 P CB 0.560 32.272 31.700 0.020 0.000 0.855 43 A N 2.412 125.241 122.820 0.015 0.000 2.287 43 A HA 0.415 4.735 4.320 -0.000 0.000 0.273 43 A C 0.211 177.800 177.584 0.007 0.000 1.091 43 A CA -0.154 51.888 52.037 0.009 0.000 0.817 43 A CB 0.051 19.055 19.000 0.007 0.000 1.069 43 A HN 0.562 nan 8.150 nan 0.000 0.492 44 E N -0.251 119.951 120.200 0.004 0.000 2.316 44 E HA 0.620 4.970 4.350 -0.000 0.000 0.258 44 E C -0.893 175.709 176.600 0.003 0.000 0.952 44 E CA -0.466 55.936 56.400 0.004 0.000 0.818 44 E CB 1.239 30.940 29.700 0.002 0.000 1.260 44 E HN 0.650 nan 8.360 nan 0.000 0.416 45 E N -0.601 119.601 120.200 0.004 0.000 2.343 45 E HA 0.735 5.085 4.350 -0.000 0.000 0.270 45 E C -0.974 175.629 176.600 0.005 0.000 0.895 45 E CA -1.093 55.309 56.400 0.004 0.000 0.767 45 E CB 2.121 31.824 29.700 0.006 0.000 1.248 45 E HN 0.562 nan 8.360 nan 0.000 0.440 46 G N 2.383 111.186 108.800 0.005 0.000 2.496 46 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 46 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 46 G C -0.925 173.976 174.900 0.001 0.000 3.253 46 G CA -0.699 44.403 45.100 0.003 0.000 0.843 46 G HN 0.262 nan 8.290 nan 0.000 0.512 47 K N 0.040 120.443 120.400 0.006 0.000 2.318 47 K HA 0.723 5.043 4.320 -0.000 0.000 0.265 47 K C 0.546 177.155 176.600 0.015 0.000 1.055 47 K CA -0.731 55.561 56.287 0.009 0.000 0.896 47 K CB 1.329 33.836 32.500 0.012 0.000 1.479 47 K HN 0.683 nan 8.250 nan 0.000 0.449 48 S N 1.201 116.911 115.700 0.017 0.000 2.670 48 S HA 0.180 4.650 4.470 -0.000 0.000 0.308 48 S C -0.215 174.412 174.600 0.045 0.000 1.232 48 S CA -0.131 58.085 58.200 0.026 0.000 1.126 48 S CB -0.331 62.884 63.200 0.024 0.000 0.897 48 S HN 0.468 nan 8.310 nan 0.000 0.508 49 L N 2.527 123.786 121.223 0.061 0.000 2.786 49 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 49 L C -0.117 176.853 176.870 0.167 0.000 1.099 49 L CA -0.734 54.171 54.840 0.108 0.000 0.995 49 L CB 0.405 42.524 42.059 0.099 0.000 1.580 49 L HN 0.707 nan 8.230 nan 0.000 0.373 50 W N 0.340 121.644 121.300 0.008 0.000 2.678 50 W HA 0.098 4.758 4.660 0.000 0.000 0.256 50 W C 1.828 178.356 176.519 0.015 0.000 1.280 50 W CA 1.343 58.697 57.345 0.014 0.000 1.345 50 W CB 0.267 29.736 29.460 0.014 0.000 1.118 50 W HN 0.730 nan 8.180 nan 0.000 0.629 51 E N 0.666 120.849 120.200 -0.029 0.000 2.001 51 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 51 E C 2.171 178.647 176.600 -0.207 0.000 1.002 51 E CA 2.649 58.947 56.400 -0.170 0.000 0.819 51 E CB -0.967 28.698 29.700 -0.057 0.000 0.769 51 E HN 0.294 nan 8.360 nan 0.000 0.454 52 L N -0.009 121.143 121.223 -0.118 0.000 2.054 52 L HA -0.318 4.022 4.340 -0.000 0.000 0.220 52 L C 2.487 179.255 176.870 -0.170 0.000 1.081 52 L CA 1.718 56.486 54.840 -0.119 0.000 0.780 52 L CB -0.975 41.039 42.059 -0.074 0.000 0.893 52 L HN 0.143 nan 8.230 nan 0.000 0.438 53 V N -0.078 119.733 119.914 -0.171 0.000 2.216 53 V HA -0.333 3.787 4.120 -0.000 0.000 0.243 53 V C 2.233 178.200 176.094 -0.211 0.000 1.044 53 V CA 2.131 64.331 62.300 -0.167 0.000 0.995 53 V CB -0.551 31.244 31.823 -0.046 0.000 0.633 53 V HN 0.402 nan 8.190 nan 0.000 0.446 54 I N 0.010 120.347 120.570 -0.389 0.000 2.185 54 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 54 I C 2.638 178.624 176.117 -0.219 0.000 1.088 54 I CA 2.013 63.083 61.300 -0.384 0.000 1.347 54 I CB -0.156 37.312 38.000 -0.886 0.000 1.041 54 I HN 0.468 nan 8.210 nan 0.000 0.415 55 E N -0.133 119.926 120.200 -0.236 0.000 2.150 55 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 55 E C 2.056 178.565 176.600 -0.153 0.000 0.985 55 E CA 1.046 57.349 56.400 -0.162 0.000 0.814 55 E CB -0.070 29.543 29.700 -0.146 0.000 0.752 55 E HN 0.492 nan 8.360 nan 0.000 0.466 56 Q N 0.272 119.937 119.800 -0.225 0.000 2.061 56 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 56 Q C 0.552 176.357 176.000 -0.325 0.000 0.984 56 Q CA 1.418 57.020 55.803 -0.334 0.000 0.846 56 Q CB -0.152 28.270 28.738 -0.526 0.000 0.902 56 Q HN 0.149 nan 8.270 nan 0.000 0.421 57 F N 0.570 120.465 119.950 -0.091 0.000 2.954 57 F HA 0.248 4.775 4.527 0.000 0.000 0.300 57 F C 1.198 176.953 175.800 -0.075 0.000 1.206 57 F CA 0.032 57.989 58.000 -0.072 0.000 1.345 57 F CB -0.072 38.889 39.000 -0.066 0.000 1.206 57 F HN 0.252 nan 8.300 nan 0.000 0.537 58 E N -0.499 119.732 120.200 0.051 0.000 2.485 58 E HA -0.010 4.340 4.350 -0.000 0.000 0.213 58 E C 0.120 176.728 176.600 0.014 0.000 0.923 58 E CA -0.048 56.361 56.400 0.015 0.000 1.054 58 E CB 0.364 30.045 29.700 -0.032 0.000 1.077 58 E HN 0.302 nan 8.360 nan 0.000 0.509 59 D N 0.124 120.531 120.400 0.012 0.000 2.400 59 D HA -0.023 4.617 4.640 -0.000 0.000 0.238 59 D C 1.343 177.657 176.300 0.024 0.000 1.157 59 D CA 0.185 54.190 54.000 0.007 0.000 0.889 59 D CB 0.938 41.736 40.800 -0.004 0.000 1.199 59 D HN 0.047 nan 8.370 nan 0.000 0.436 60 L N 2.437 123.668 121.223 0.014 0.000 1.948 60 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 60 L C 2.459 179.343 176.870 0.023 0.000 1.074 60 L CA 0.861 55.711 54.840 0.016 0.000 0.753 60 L CB -0.509 41.555 42.059 0.009 0.000 0.888 60 L HN 0.565 nan 8.230 nan 0.000 0.432 61 L N -0.682 120.552 121.223 0.019 0.000 2.089 61 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 61 L C 2.547 179.439 176.870 0.037 0.000 1.079 61 L CA 1.030 55.883 54.840 0.023 0.000 0.758 61 L CB -0.660 41.409 42.059 0.017 0.000 0.891 61 L HN 0.193 nan 8.230 nan 0.000 0.433 62 V N -0.413 119.532 119.914 0.053 0.000 2.809 62 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 62 V C 2.564 178.717 176.094 0.098 0.000 1.080 62 V CA 1.390 63.748 62.300 0.097 0.000 1.102 62 V CB -0.300 31.606 31.823 0.139 0.000 0.705 62 V HN 0.385 nan 8.190 nan 0.000 0.475 63 R N -0.556 119.982 120.500 0.064 0.000 2.057 63 R HA 0.067 4.407 4.340 -0.000 0.000 0.224 63 R C 2.169 178.479 176.300 0.017 0.000 1.136 63 R CA 1.363 57.485 56.100 0.036 0.000 0.968 63 R CB -0.265 30.053 30.300 0.029 0.000 0.863 63 R HN 0.345 nan 8.270 nan 0.000 0.433 64 I N 1.520 122.102 120.570 0.019 0.000 2.315 64 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 64 I C 2.101 178.227 176.117 0.015 0.000 1.125 64 I CA 1.555 62.864 61.300 0.014 0.000 1.392 64 I CB -0.752 37.257 38.000 0.015 0.000 1.065 64 I HN 0.248 nan 8.210 nan 0.000 0.424 65 L N -0.644 120.592 121.223 0.021 0.000 2.492 65 L HA -0.084 4.256 4.340 -0.000 0.000 0.223 65 L C 2.264 179.140 176.870 0.010 0.000 1.132 65 L CA 0.214 55.067 54.840 0.022 0.000 0.850 65 L CB -0.153 41.927 42.059 0.034 0.000 0.966 65 L HN 0.223 nan 8.230 nan 0.000 0.454 66 L N -0.501 120.719 121.223 -0.006 0.000 2.249 66 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 66 L C 2.048 178.891 176.870 -0.045 0.000 1.090 66 L CA 1.194 56.004 54.840 -0.051 0.000 0.802 66 L CB -0.193 41.804 42.059 -0.103 0.000 0.947 66 L HN 0.087 nan 8.230 nan 0.000 0.453 67 L N 0.359 121.568 121.223 -0.023 0.000 2.093 67 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 67 L C 2.435 179.306 176.870 0.000 0.000 1.085 67 L CA 1.994 56.826 54.840 -0.014 0.000 0.755 67 L CB -1.055 41.002 42.059 -0.005 0.000 0.904 67 L HN 0.255 nan 8.230 nan 0.000 0.435 68 A N -0.630 122.194 122.820 0.007 0.000 2.019 68 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 68 A C 2.388 179.990 177.584 0.031 0.000 1.164 68 A CA 1.573 53.622 52.037 0.020 0.000 0.644 68 A CB -0.899 18.114 19.000 0.022 0.000 0.805 68 A HN 0.567 nan 8.150 nan 0.000 0.449 69 A N -1.370 121.460 122.820 0.016 0.000 1.935 69 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 69 A C 1.929 179.534 177.584 0.036 0.000 1.178 69 A CA 1.240 53.293 52.037 0.025 0.000 0.640 69 A CB -0.953 18.034 19.000 -0.021 0.000 0.825 69 A HN 0.570 nan 8.150 nan 0.000 0.447 70 C N 0.037 119.337 119.300 0.000 0.000 2.525 70 C HA 0.174 4.634 4.460 -0.000 0.000 0.279 70 C C 1.688 176.706 174.990 0.046 0.000 1.437 70 C CA 0.272 59.292 59.018 0.002 0.000 1.704 70 C CB -1.467 26.256 27.740 -0.028 0.000 1.672 70 C HN 0.541 nan 8.230 nan 0.000 0.582 71 I N -1.267 119.342 120.570 0.065 0.000 4.399 71 I HA 0.035 4.205 4.170 -0.000 0.000 0.301 71 I C 2.387 178.558 176.117 0.089 0.000 1.198 71 I CA 0.801 62.139 61.300 0.064 0.000 1.315 71 I CB -1.298 36.726 38.000 0.040 0.000 1.452 71 I HN 0.172 nan 8.210 nan 0.000 0.457 72 S N 1.118 116.879 115.700 0.101 0.000 2.399 72 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 72 S C 2.053 176.754 174.600 0.169 0.000 1.022 72 S CA 1.215 59.483 58.200 0.113 0.000 0.983 72 S CB -0.401 62.861 63.200 0.102 0.000 0.803 72 S HN 0.308 nan 8.310 nan 0.000 0.480 73 F N 1.836 121.803 119.950 0.029 0.000 2.171 73 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 73 F C 1.974 177.813 175.800 0.066 0.000 1.090 73 F CA 1.308 59.332 58.000 0.040 0.000 1.293 73 F CB -0.331 38.654 39.000 -0.025 0.000 1.013 73 F HN 0.105 nan 8.300 nan 0.000 0.486 74 V N -0.867 119.070 119.914 0.038 0.000 2.599 74 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 74 V C 2.193 178.330 176.094 0.073 0.000 1.046 74 V CA 0.790 63.069 62.300 -0.034 0.000 1.065 74 V CB -0.428 31.381 31.823 -0.023 0.000 0.703 74 V HN 0.195 nan 8.190 nan 0.000 0.464 75 L N 0.807 122.073 121.223 0.071 0.000 2.083 75 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 75 L C 2.074 178.986 176.870 0.071 0.000 1.083 75 L CA 2.073 56.953 54.840 0.067 0.000 0.752 75 L CB -0.737 41.355 42.059 0.055 0.000 0.899 75 L HN 0.310 nan 8.230 nan 0.000 0.433 76 A N -2.052 120.815 122.820 0.078 0.000 2.579 76 A HA 0.088 4.408 4.320 -0.000 0.000 0.273 76 A C 0.160 177.787 177.584 0.071 0.000 1.363 76 A CA -0.398 51.673 52.037 0.058 0.000 0.953 76 A CB -0.625 18.412 19.000 0.061 0.000 1.034 76 A HN 0.400 nan 8.150 nan 0.000 0.536 77 W N 0.000 121.219 121.300 -0.135 0.000 2.388 77 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 77 W CA 0.000 57.243 57.345 -0.170 0.000 1.226 77 W CB 0.000 29.299 29.460 -0.268 0.000 1.126 77 W HN 0.000 nan 8.180 nan 0.000 0.535