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 1q90_1_N DATA FIRST_RESID 68 DATA SEQUENCE GEPAIVQIGW AATCVMFSFS LSLVVWGRSG L 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 68 G HA2 0.000 nan 3.960 nan 0.000 0.244 68 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 68 G C 0.000 174.906 174.900 0.010 0.000 0.946 68 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 69 E N 1.884 122.094 120.200 0.017 0.000 2.349 69 E HA 0.527 4.877 4.350 -0.000 0.000 0.262 69 E C -1.637 174.990 176.600 0.044 0.000 1.088 69 E CA -1.326 55.098 56.400 0.039 0.000 0.899 69 E CB 1.016 30.756 29.700 0.066 0.000 1.044 69 E HN 0.295 nan 8.360 nan 0.000 0.420 70 P HA -0.074 nan 4.420 nan 0.000 0.271 70 P C -0.175 177.155 177.300 0.050 0.000 1.238 70 P CA 0.010 63.135 63.100 0.041 0.000 0.794 70 P CB 0.711 32.434 31.700 0.038 0.000 0.959 71 A N 1.101 123.944 122.820 0.038 0.000 1.872 71 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 71 A C 2.121 179.732 177.584 0.046 0.000 1.187 71 A CA 1.461 53.523 52.037 0.040 0.000 0.614 71 A CB -1.431 17.584 19.000 0.026 0.000 0.826 71 A HN 0.527 nan 8.150 nan 0.000 0.442 72 I N 0.107 120.696 120.570 0.032 0.000 2.113 72 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 72 I C 2.291 178.427 176.117 0.032 0.000 1.057 72 I CA 1.794 63.107 61.300 0.022 0.000 1.314 72 I CB -0.447 37.559 38.000 0.010 0.000 1.022 72 I HN 0.123 nan 8.210 nan 0.000 0.408 73 V N 0.413 120.362 119.914 0.059 0.000 2.287 73 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 73 V C 2.525 178.752 176.094 0.221 0.000 1.053 73 V CA 2.426 64.791 62.300 0.108 0.000 1.027 73 V CB -0.820 31.100 31.823 0.161 0.000 0.646 73 V HN 0.550 nan 8.190 nan 0.000 0.447 74 Q N -0.803 119.122 119.800 0.207 0.000 2.119 74 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 74 Q C 2.251 178.359 176.000 0.180 0.000 0.972 74 Q CA 1.659 57.602 55.803 0.233 0.000 0.847 74 Q CB -0.210 28.602 28.738 0.124 0.000 0.903 74 Q HN 0.597 nan 8.270 nan 0.000 0.433 75 I N 0.420 121.049 120.570 0.099 0.000 2.226 75 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 75 I C 2.363 178.508 176.117 0.047 0.000 1.100 75 I CA 1.113 62.450 61.300 0.062 0.000 1.374 75 I CB -0.745 37.273 38.000 0.030 0.000 1.057 75 I HN 0.281 nan 8.210 nan 0.000 0.413 76 G N 0.471 109.275 108.800 0.007 0.000 2.514 76 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 76 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 76 G C 1.316 176.145 174.900 -0.119 0.000 1.198 76 G CA 0.776 45.815 45.100 -0.101 0.000 0.780 76 G HN 0.371 nan 8.290 nan 0.000 0.565 77 W N 1.085 122.388 121.300 0.004 0.000 2.317 77 W HA 0.016 4.676 4.660 -0.000 0.000 0.318 77 W C 3.164 179.687 176.519 0.007 0.000 1.227 77 W CA 1.547 58.894 57.345 0.002 0.000 1.269 77 W CB -0.482 28.975 29.460 -0.004 0.000 1.155 77 W HN 0.310 nan 8.180 nan 0.000 0.484 78 A N 0.562 123.523 122.820 0.236 0.000 1.873 78 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 78 A C 2.056 179.699 177.584 0.098 0.000 1.193 78 A CA 3.029 55.151 52.037 0.142 0.000 0.629 78 A CB -1.571 17.488 19.000 0.098 0.000 0.826 78 A HN 0.271 nan 8.150 nan 0.000 0.447 79 A N -1.092 121.763 122.820 0.058 0.000 1.884 79 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 79 A C 2.341 179.955 177.584 0.051 0.000 1.197 79 A CA 2.811 54.867 52.037 0.031 0.000 0.637 79 A CB -1.624 17.374 19.000 -0.003 0.000 0.827 79 A HN 0.498 nan 8.150 nan 0.000 0.450 80 T N -0.794 113.783 114.554 0.037 0.000 2.684 80 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 80 T C 1.856 176.637 174.700 0.135 0.000 1.036 80 T CA 1.615 63.748 62.100 0.056 0.000 1.148 80 T CB -0.834 68.029 68.868 -0.010 0.000 0.863 80 T HN 0.572 nan 8.240 nan 0.000 0.436 81 C N 1.094 120.486 119.300 0.153 0.000 2.410 81 C HA -0.004 4.456 4.460 -0.000 0.000 0.281 81 C C 2.840 177.957 174.990 0.212 0.000 1.318 81 C CA 0.140 59.260 59.018 0.171 0.000 1.776 81 C CB -1.252 26.572 27.740 0.141 0.000 1.942 81 C HN 0.384 nan 8.230 nan 0.000 0.508 82 V N 0.181 120.191 119.914 0.161 0.000 2.346 82 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 82 V C 2.507 178.721 176.094 0.201 0.000 1.037 82 V CA 1.499 63.892 62.300 0.155 0.000 1.029 82 V CB -0.555 31.310 31.823 0.070 0.000 0.663 82 V HN 0.396 nan 8.190 nan 0.000 0.454 83 M N -0.477 119.226 119.600 0.172 0.000 2.089 83 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 83 M C 2.195 178.614 176.300 0.199 0.000 1.071 83 M CA 2.008 57.412 55.300 0.173 0.000 1.096 83 M CB -1.455 31.222 32.600 0.128 0.000 1.330 83 M HN 0.449 nan 8.290 nan 0.000 0.403 84 F N 1.054 121.057 119.950 0.088 0.000 2.025 84 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 84 F C 2.547 178.399 175.800 0.087 0.000 1.132 84 F CA 2.336 60.383 58.000 0.077 0.000 1.191 84 F CB -0.635 38.409 39.000 0.072 0.000 0.963 84 F HN 0.114 nan 8.300 nan 0.000 0.481 85 S N 0.358 116.215 115.700 0.262 0.000 2.359 85 S HA -0.263 4.207 4.470 -0.000 0.000 0.222 85 S C 1.841 176.481 174.600 0.067 0.000 1.038 85 S CA 1.691 59.972 58.200 0.135 0.000 1.051 85 S CB -1.044 62.315 63.200 0.265 0.000 0.944 85 S HN 0.471 nan 8.310 nan 0.000 0.433 86 F N 2.175 122.125 119.950 -0.001 0.000 2.333 86 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 86 F C 2.493 178.277 175.800 -0.026 0.000 1.083 86 F CA 0.648 58.643 58.000 -0.008 0.000 1.395 86 F CB -0.549 38.459 39.000 0.013 0.000 1.056 86 F HN 0.084 nan 8.300 nan 0.000 0.529 87 S N 0.423 116.105 115.700 -0.031 0.000 2.356 87 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 87 S C 2.170 176.650 174.600 -0.201 0.000 1.032 87 S CA 1.432 59.563 58.200 -0.115 0.000 1.005 87 S CB -0.469 62.672 63.200 -0.098 0.000 0.867 87 S HN 0.352 nan 8.310 nan 0.000 0.449 88 L N 1.130 122.199 121.223 -0.256 0.000 2.012 88 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 88 L C 2.597 179.355 176.870 -0.186 0.000 1.073 88 L CA 1.143 55.846 54.840 -0.228 0.000 0.748 88 L CB -0.891 41.013 42.059 -0.258 0.000 0.891 88 L HN 0.263 nan 8.230 nan 0.000 0.431 89 S N 0.343 115.901 115.700 -0.238 0.000 2.359 89 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 89 S C 1.977 176.415 174.600 -0.271 0.000 1.038 89 S CA 1.514 59.536 58.200 -0.296 0.000 1.051 89 S CB -0.531 62.352 63.200 -0.529 0.000 0.944 89 S HN 0.299 nan 8.310 nan 0.000 0.433 90 L N 1.086 122.070 121.223 -0.398 0.000 2.079 90 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 90 L C 2.388 179.234 176.870 -0.040 0.000 1.081 90 L CA 0.975 55.721 54.840 -0.158 0.000 0.752 90 L CB -0.812 41.141 42.059 -0.177 0.000 0.896 90 L HN 0.219 nan 8.230 nan 0.000 0.433 91 V N -0.680 119.183 119.914 -0.086 0.000 2.270 91 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 91 V C 2.456 178.532 176.094 -0.029 0.000 1.043 91 V CA 1.497 63.759 62.300 -0.063 0.000 1.014 91 V CB -0.229 31.547 31.823 -0.079 0.000 0.645 91 V HN 0.182 nan 8.190 nan 0.000 0.447 92 V N -1.101 118.800 119.914 -0.021 0.000 2.392 92 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 92 V C 2.030 178.182 176.094 0.095 0.000 1.059 92 V CA 2.386 64.695 62.300 0.014 0.000 1.051 92 V CB -0.704 31.118 31.823 -0.002 0.000 0.658 92 V HN 0.788 nan 8.190 nan 0.000 0.455 93 W N 1.444 122.677 121.300 -0.113 0.000 2.413 93 W HA 0.023 4.683 4.660 -0.000 0.000 0.315 93 W C 2.448 178.923 176.519 -0.072 0.000 1.186 93 W CA 1.525 58.815 57.345 -0.092 0.000 1.326 93 W CB -1.155 28.235 29.460 -0.117 0.000 1.153 93 W HN 0.237 nan 8.180 nan 0.000 0.489 94 G N 0.323 109.050 108.800 -0.122 0.000 2.475 94 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 94 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 94 G C 1.640 176.438 174.900 -0.170 0.000 1.125 94 G CA 0.944 45.881 45.100 -0.271 0.000 0.755 94 G HN 0.314 nan 8.290 nan 0.000 0.565 95 R N -0.494 119.955 120.500 -0.085 0.000 2.334 95 R HA 0.268 4.608 4.340 -0.000 0.000 0.216 95 R C 0.891 177.171 176.300 -0.033 0.000 0.905 95 R CA 0.508 56.572 56.100 -0.059 0.000 1.064 95 R CB 0.382 30.656 30.300 -0.043 0.000 1.046 95 R HN 0.167 nan 8.270 nan 0.000 0.508 96 S N -0.491 115.203 115.700 -0.010 0.000 3.748 96 S HA -0.144 4.326 4.470 -0.000 0.000 0.329 96 S C 0.164 174.781 174.600 0.027 0.000 1.104 96 S CA 0.610 58.825 58.200 0.025 0.000 0.954 96 S CB -1.330 61.871 63.200 0.003 0.000 0.910 96 S HN 0.851 nan 8.310 nan 0.000 0.494 97 G N -0.971 107.845 108.800 0.026 0.000 2.350 97 G HA2 0.502 4.462 3.960 -0.000 0.000 0.276 97 G HA3 0.502 4.462 3.960 -0.000 0.000 0.276 97 G C -0.974 173.929 174.900 0.005 0.000 1.313 97 G CA -0.323 44.787 45.100 0.017 0.000 0.903 97 G HN 1.302 nan 8.290 nan 0.000 0.490 98 L N 0.000 121.224 121.223 0.002 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 98 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502