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 1cir_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPEAQII VLPVGTIVT 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 M HA 0.000 4.436 4.480 -0.074 0.000 0.227 1 M C 0.000 176.207 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 K N 3.231 123.528 120.400 -0.173 0.000 2.363 2 K HA -0.049 4.064 4.320 -0.345 0.000 0.289 2 K C -0.542 175.679 176.600 -0.631 0.000 1.063 2 K CA 0.512 56.589 56.287 -0.349 0.000 0.967 2 K CB 0.281 32.651 32.500 -0.218 0.000 0.987 2 K HN -0.067 8.121 8.250 -0.103 0.000 0.473 3 T N 1.003 115.108 114.554 -0.749 0.000 3.192 3 T HA 0.213 3.931 4.350 -1.053 0.000 0.295 3 T C -0.465 173.693 174.700 -0.904 0.000 0.947 3 T CA 0.221 61.816 62.100 -0.841 0.000 0.916 3 T CB -0.044 68.594 68.868 -0.382 0.000 1.169 3 T HN 0.138 8.029 8.240 -0.582 0.000 0.540 4 E N 0.374 120.053 120.200 -0.869 0.000 2.489 4 E HA 0.040 4.272 4.350 -0.196 0.000 0.208 4 E C -1.018 175.553 176.600 -0.048 0.000 0.814 4 E CA -0.324 55.871 56.400 -0.342 0.000 1.348 4 E CB 0.552 30.153 29.700 -0.165 0.000 1.334 4 E HN -0.265 7.541 8.360 -0.924 0.000 0.672 5 W N -2.412 118.888 121.300 -0.000 0.000 5.963 5 W HA -0.108 4.552 4.660 -0.000 0.000 0.400 5 W C -1.188 175.331 176.519 -0.000 0.000 1.530 5 W CA -0.410 56.934 57.345 -0.000 0.000 1.004 5 W CB -2.443 27.017 29.460 -0.000 0.000 2.706 5 W HN 0.206 8.000 8.180 -0.644 0.000 1.495 6 P HA -0.128 4.351 4.420 0.098 0.000 0.220 6 P C 0.898 178.246 177.300 0.079 0.000 1.152 6 P CA 1.739 64.888 63.100 0.083 0.000 0.812 6 P CB 0.273 31.990 31.700 0.028 0.000 0.792 7 E N -2.036 118.211 120.200 0.078 0.000 2.409 7 E HA -0.163 4.216 4.350 0.048 0.000 0.198 7 E C 0.664 177.312 176.600 0.081 0.000 1.024 7 E CA 1.249 57.688 56.400 0.066 0.000 0.861 7 E CB -0.641 29.094 29.700 0.058 0.000 0.788 7 E HN 0.358 8.746 8.360 0.076 0.018 0.521 8 L N -1.264 120.032 121.223 0.120 0.000 2.552 8 L HA 0.002 4.388 4.340 0.077 0.000 0.227 8 L C -0.554 176.354 176.870 0.063 0.000 1.146 8 L CA 0.192 55.091 54.840 0.099 0.000 0.858 8 L CB 0.648 42.789 42.059 0.138 0.000 0.969 8 L HN -0.659 7.529 8.230 0.160 0.138 0.451 9 V N 0.718 120.670 119.914 0.063 0.000 2.928 9 V HA -0.303 3.842 4.120 0.042 0.000 0.307 9 V C 0.832 176.943 176.094 0.028 0.000 1.105 9 V CA 2.686 65.011 62.300 0.043 0.000 1.223 9 V CB -0.052 31.794 31.823 0.039 0.000 0.930 9 V HN -0.584 7.467 8.190 0.073 0.183 0.499 10 G N 4.459 113.271 108.800 0.020 0.000 2.200 10 G HA2 -0.265 3.701 3.960 0.010 0.000 0.267 10 G HA3 -0.265 3.703 3.960 0.013 0.000 0.267 10 G C -1.227 173.678 174.900 0.010 0.000 0.993 10 G CA 0.923 46.030 45.100 0.013 0.000 0.701 10 G HN 0.306 8.608 8.290 0.020 0.000 0.524 11 K N -0.299 120.107 120.400 0.010 0.000 2.711 11 K HA 0.100 4.423 4.320 0.006 0.000 0.305 11 K C -0.321 176.275 176.600 -0.006 0.000 0.974 11 K CA -0.275 56.015 56.287 0.004 0.000 1.394 11 K CB 1.347 33.852 32.500 0.008 0.000 1.670 11 K HN -0.267 7.918 8.250 0.015 0.073 0.748 12 S N -2.107 113.584 115.700 -0.016 0.000 2.579 12 S HA 0.308 4.765 4.470 -0.022 0.000 0.272 12 S C -0.249 174.327 174.600 -0.041 0.000 1.141 12 S CA -1.226 56.959 58.200 -0.024 0.000 0.843 12 S CB 1.825 65.013 63.200 -0.019 0.000 1.122 12 S HN -0.220 8.080 8.310 -0.016 0.000 0.468 13 V N 5.952 125.838 119.914 -0.046 0.000 2.439 13 V HA -0.452 3.616 4.120 -0.086 0.000 0.253 13 V C 1.618 177.673 176.094 -0.066 0.000 1.074 13 V CA 2.570 64.831 62.300 -0.066 0.000 1.076 13 V CB -0.528 31.261 31.823 -0.056 0.000 0.664 13 V HN 0.647 8.814 8.190 -0.038 0.000 0.461 14 E N -0.899 119.274 120.200 -0.046 0.000 2.028 14 E HA -0.413 3.913 4.350 -0.040 0.000 0.217 14 E C 2.566 179.137 176.600 -0.048 0.000 1.039 14 E CA 3.669 60.045 56.400 -0.040 0.000 0.882 14 E CB -0.685 28.999 29.700 -0.026 0.000 0.794 14 E HN 0.173 8.491 8.360 -0.038 0.020 0.488 15 E N -0.825 119.352 120.200 -0.039 0.000 2.160 15 E HA -0.273 4.061 4.350 -0.027 0.000 0.195 15 E C 1.880 178.434 176.600 -0.077 0.000 0.991 15 E CA 2.615 58.993 56.400 -0.037 0.000 0.810 15 E CB -0.275 29.416 29.700 -0.015 0.000 0.742 15 E HN -0.026 8.315 8.360 -0.031 0.000 0.466 16 A N -0.049 122.705 122.820 -0.110 0.000 1.823 16 A HA -0.267 3.891 4.320 -0.270 0.000 0.214 16 A C 1.893 179.327 177.584 -0.250 0.000 1.227 16 A CA 3.052 54.960 52.037 -0.215 0.000 0.616 16 A CB -0.822 18.061 19.000 -0.195 0.000 0.874 16 A HN -0.024 7.983 8.150 -0.085 0.092 0.455 17 K N -1.354 118.931 120.400 -0.192 0.000 2.144 17 K HA -0.376 3.819 4.320 -0.208 0.000 0.209 17 K C 2.934 179.458 176.600 -0.128 0.000 1.047 17 K CA 2.727 58.915 56.287 -0.166 0.000 0.927 17 K CB -0.425 32.010 32.500 -0.109 0.000 0.716 17 K HN -0.308 7.847 8.250 -0.158 0.000 0.454 18 K N -1.080 119.262 120.400 -0.096 0.000 1.970 18 K HA -0.293 4.002 4.320 -0.043 0.000 0.225 18 K C 2.030 178.603 176.600 -0.045 0.000 1.045 18 K CA 2.864 59.117 56.287 -0.056 0.000 1.002 18 K CB -0.467 32.010 32.500 -0.038 0.000 0.743 18 K HN -0.343 7.839 8.250 -0.095 0.012 0.445 19 V N -2.071 117.822 119.914 -0.035 0.000 2.307 19 V HA -0.280 3.869 4.120 0.047 0.000 0.245 19 V C 2.025 178.139 176.094 0.033 0.000 1.045 19 V CA 2.477 64.794 62.300 0.029 0.000 1.024 19 V CB -0.228 31.643 31.823 0.081 0.000 0.651 19 V HN -0.418 7.746 8.190 -0.044 0.000 0.449 20 I N -1.439 119.027 120.570 -0.173 0.000 2.185 20 I HA -0.475 3.787 4.170 -0.128 -0.168 0.246 20 I C 1.475 177.539 176.117 -0.088 0.000 1.088 20 I CA 3.412 64.475 61.300 -0.395 0.000 1.347 20 I CB -0.314 37.065 38.000 -1.034 0.000 1.041 20 I HN -0.236 7.817 8.210 -0.262 0.000 0.415 21 L N -3.760 117.408 121.223 -0.092 0.000 2.302 21 L HA -0.455 3.855 4.340 -0.050 0.000 0.218 21 L C 0.636 177.530 176.870 0.039 0.000 1.100 21 L CA 2.514 57.336 54.840 -0.030 0.000 0.774 21 L CB -0.298 41.744 42.059 -0.028 0.000 0.896 21 L HN -0.521 7.519 8.230 -0.130 0.111 0.439 22 Q N -4.311 115.544 119.800 0.091 0.000 1.898 22 Q HA -0.026 4.367 4.340 0.088 0.000 0.153 22 Q C 0.492 176.591 176.000 0.165 0.000 0.491 22 Q CA 1.497 57.364 55.803 0.106 0.000 0.755 22 Q CB 1.964 30.744 28.738 0.071 0.000 0.957 22 Q HN -0.010 8.268 8.270 0.105 0.055 0.334 23 D N -1.620 118.881 120.400 0.168 0.000 4.334 23 D HA -0.464 4.241 4.640 0.108 0.000 0.351 23 D C 0.136 176.490 176.300 0.090 0.000 0.494 23 D CA 2.508 56.601 54.000 0.156 0.000 1.077 23 D CB -1.701 39.275 40.800 0.292 0.000 0.498 23 D HN 0.269 8.724 8.370 0.142 0.000 0.289 24 K N 0.682 121.141 120.400 0.097 0.000 2.410 24 K HA 0.029 4.353 4.320 0.007 0.000 0.259 24 K C -1.492 175.145 176.600 0.061 0.000 1.099 24 K CA 0.167 56.483 56.287 0.047 0.000 0.844 24 K CB 0.179 32.710 32.500 0.051 0.000 1.096 24 K HN 0.151 8.503 8.250 0.170 0.000 0.504 25 P HA -0.016 4.426 4.420 0.036 0.000 0.252 25 P C -1.581 175.750 177.300 0.052 0.000 1.727 25 P CA 0.327 63.452 63.100 0.041 0.000 1.134 25 P CB -1.616 30.100 31.700 0.028 0.000 1.876 26 E N -4.263 115.974 120.200 0.062 0.000 2.271 26 E HA -0.569 3.966 4.350 0.061 -0.148 0.223 26 E C -1.504 175.141 176.600 0.074 0.000 1.223 26 E CA 0.650 57.085 56.400 0.059 0.000 0.704 26 E CB -3.341 26.382 29.700 0.038 0.000 1.194 26 E HN -0.026 8.347 8.360 0.064 0.025 0.375 27 A N -0.436 122.457 122.820 0.123 0.000 2.310 27 A HA 0.049 4.433 4.320 0.107 0.000 0.300 27 A C -0.992 176.656 177.584 0.106 0.000 1.269 27 A CA -0.255 51.873 52.037 0.152 0.000 0.909 27 A CB 0.318 19.480 19.000 0.270 0.000 1.144 27 A HN -0.569 7.671 8.150 0.150 0.000 0.540 28 Q N 3.403 123.224 119.800 0.036 0.000 2.179 28 Q HA 0.081 4.385 4.340 -0.060 0.000 0.174 28 Q C -0.412 175.527 176.000 -0.101 0.000 1.044 28 Q CA -0.668 55.112 55.803 -0.039 0.000 1.105 28 Q CB 2.008 30.729 28.738 -0.028 0.000 1.213 28 Q HN 0.191 8.486 8.270 0.042 0.000 0.574 29 I N -1.843 118.648 120.570 -0.131 0.000 2.752 29 I HA 0.200 4.295 4.170 -0.125 0.000 0.295 29 I C -2.035 174.021 176.117 -0.102 0.000 1.219 29 I CA -0.770 60.435 61.300 -0.158 0.000 1.030 29 I CB 3.040 40.862 38.000 -0.297 0.000 1.259 29 I HN 0.061 8.205 8.210 -0.110 0.000 0.423 30 I N 6.539 127.065 120.570 -0.075 0.000 2.337 30 I HA 0.141 4.283 4.170 -0.047 0.000 0.291 30 I C -1.065 175.018 176.117 -0.056 0.000 1.046 30 I CA -0.411 60.858 61.300 -0.051 0.000 1.324 30 I CB 0.092 38.074 38.000 -0.031 0.000 1.409 30 I HN 0.106 8.274 8.210 -0.070 0.000 0.494 31 V N 9.703 129.585 119.914 -0.053 0.000 2.372 31 V HA 0.141 4.227 4.120 -0.057 0.000 0.261 31 V C -1.252 174.822 176.094 -0.034 0.000 1.055 31 V CA -0.401 61.869 62.300 -0.050 0.000 0.930 31 V CB -0.204 31.588 31.823 -0.051 0.000 1.031 31 V HN 0.205 8.365 8.190 -0.050 0.000 0.479 32 L N 6.002 127.208 121.223 -0.029 0.000 2.393 32 L HA 0.753 5.081 4.340 -0.020 0.000 0.260 32 L C -1.278 175.582 176.870 -0.018 0.000 1.002 32 L CA -2.473 52.355 54.840 -0.021 0.000 0.818 32 L CB 0.723 42.773 42.059 -0.017 0.000 1.369 32 L HN -0.315 7.896 8.230 -0.032 0.000 0.412 33 P HA 0.223 4.636 4.420 -0.012 0.000 0.218 33 P C -0.894 176.401 177.300 -0.008 0.000 1.793 33 P CA -0.591 62.502 63.100 -0.011 0.000 0.941 33 P CB -1.750 29.944 31.700 -0.010 0.000 1.919 34 V N -0.392 119.517 119.914 -0.008 0.000 0.676 34 V HA -0.522 3.595 4.120 -0.004 0.000 0.092 34 V C 0.811 176.902 176.094 -0.004 0.000 1.006 34 V CA 1.981 64.278 62.300 -0.005 0.000 3.145 34 V CB -1.331 30.490 31.823 -0.003 0.000 0.316 34 V HN 0.129 8.232 8.190 -0.010 0.081 0.284 35 G N -0.202 108.596 108.800 -0.004 0.000 2.707 35 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.279 35 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.279 35 G C -0.565 174.334 174.900 -0.002 0.000 1.345 35 G CA -0.249 44.849 45.100 -0.003 0.000 0.912 35 G HN -0.386 7.902 8.290 -0.004 0.000 0.563 36 T N 0.177 114.730 114.554 -0.002 0.000 2.801 36 T HA -0.036 4.314 4.350 -0.000 0.000 0.324 36 T C 0.294 174.994 174.700 -0.001 0.000 1.088 36 T CA -0.485 61.614 62.100 -0.001 0.000 0.975 36 T CB 0.601 69.469 68.868 -0.001 0.000 1.316 36 T HN -0.227 8.012 8.240 -0.002 0.000 0.533 37 I N 1.949 122.519 120.570 -0.000 0.000 2.661 37 I HA 0.084 4.254 4.170 -0.001 0.000 0.292 37 I C -0.926 175.191 176.117 -0.000 0.000 1.189 37 I CA -0.507 60.793 61.300 0.000 0.000 1.123 37 I CB -0.716 37.285 38.000 0.002 0.000 1.709 37 I HN 0.262 8.472 8.210 0.000 0.000 0.566 38 V N 6.926 126.839 119.914 -0.001 0.000 5.406 38 V HA -0.400 3.719 4.120 -0.002 0.000 0.323 38 V C -0.211 175.883 176.094 -0.000 0.000 0.668 38 V CA 0.865 63.164 62.300 -0.001 0.000 1.227 38 V CB -0.493 31.329 31.823 -0.001 0.000 1.455 38 V HN 0.402 8.591 8.190 -0.002 0.000 0.456 39 T N 0.000 114.554 114.554 -0.001 0.000 3.816 39 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 39 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 39 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 39 T HN 0.000 8.239 8.240 -0.001 0.000 0.658