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_L DATA FIRST_RESID 1 DATA SEQUENCE MLTITSYVGL LIGALVFTLG IYLGLLKVVK LI 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 0.925 122.157 121.223 0.016 0.000 2.064 2 L HA -0.270 4.070 4.340 0.000 0.000 0.216 2 L C 2.037 178.926 176.870 0.031 0.000 1.077 2 L CA 2.909 57.761 54.840 0.020 0.000 0.766 2 L CB -0.527 41.541 42.059 0.015 0.000 0.890 2 L HN 0.822 nan 8.230 nan 0.000 0.435 3 T N -1.174 113.397 114.554 0.028 0.000 2.595 3 T HA -0.269 4.081 4.350 0.000 0.000 0.264 3 T C 1.938 176.678 174.700 0.065 0.000 1.058 3 T CA 1.603 63.727 62.100 0.040 0.000 1.166 3 T CB -0.483 68.397 68.868 0.019 0.000 0.863 3 T HN 0.310 nan 8.240 nan 0.000 0.415 4 I N 1.435 122.027 120.570 0.036 0.000 2.800 4 I HA -0.111 4.059 4.170 0.000 0.000 0.266 4 I C 1.792 177.974 176.117 0.107 0.000 1.249 4 I CA 1.383 62.707 61.300 0.039 0.000 1.458 4 I CB -1.092 36.904 38.000 -0.007 0.000 1.093 4 I HN 0.461 nan 8.210 nan 0.000 0.466 5 T N -0.207 114.398 114.554 0.086 0.000 2.904 5 T HA -0.025 4.325 4.350 0.000 0.000 0.243 5 T C 1.919 176.671 174.700 0.086 0.000 1.024 5 T CA 1.227 63.373 62.100 0.078 0.000 1.158 5 T CB -0.042 68.853 68.868 0.045 0.000 0.867 5 T HN 0.298 nan 8.240 nan 0.000 0.429 6 S N 1.153 116.897 115.700 0.073 0.000 2.402 6 S HA -0.165 4.305 4.470 0.000 0.000 0.233 6 S C 1.619 176.259 174.600 0.067 0.000 1.030 6 S CA 1.304 59.537 58.200 0.054 0.000 1.003 6 S CB -0.551 62.678 63.200 0.047 0.000 0.813 6 S HN 0.546 nan 8.310 nan 0.000 0.477 7 Y N 2.732 123.031 120.300 -0.002 0.000 2.034 7 Y HA -0.225 4.325 4.550 0.000 0.000 0.269 7 Y C 2.318 178.219 175.900 0.002 0.000 1.125 7 Y CA 1.657 59.757 58.100 -0.000 0.000 1.097 7 Y CB -0.907 37.553 38.460 0.000 0.000 0.978 7 Y HN 0.024 nan 8.280 nan 0.000 0.480 8 V N 0.885 120.859 119.914 0.101 0.000 2.453 8 V HA -0.334 3.786 4.120 0.000 0.000 0.252 8 V C 2.498 178.551 176.094 -0.068 0.000 1.068 8 V CA 1.862 64.156 62.300 -0.011 0.000 1.070 8 V CB -1.823 30.065 31.823 0.109 0.000 0.664 8 V HN 0.710 nan 8.190 nan 0.000 0.461 9 G N -0.110 108.671 108.800 -0.032 0.000 2.464 9 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 9 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 9 G C 1.542 176.402 174.900 -0.066 0.000 1.218 9 G CA 0.876 45.957 45.100 -0.032 0.000 0.794 9 G HN 0.454 nan 8.290 nan 0.000 0.542 10 L N 0.086 121.257 121.223 -0.086 0.000 2.079 10 L HA -0.049 4.291 4.340 0.000 0.000 0.210 10 L C 2.835 179.618 176.870 -0.145 0.000 1.081 10 L CA 0.460 55.239 54.840 -0.103 0.000 0.752 10 L CB -0.385 41.616 42.059 -0.097 0.000 0.896 10 L HN 0.190 nan 8.230 nan 0.000 0.433 11 L N -0.103 120.970 121.223 -0.250 0.000 1.970 11 L HA -0.282 4.058 4.340 0.000 0.000 0.212 11 L C 2.561 179.355 176.870 -0.126 0.000 1.071 11 L CA 1.780 56.461 54.840 -0.265 0.000 0.751 11 L CB -0.194 41.603 42.059 -0.438 0.000 0.889 11 L HN 0.198 nan 8.230 nan 0.000 0.432 12 I N -0.444 120.068 120.570 -0.098 0.000 2.194 12 I HA -0.272 3.898 4.170 0.000 0.000 0.246 12 I C 2.546 178.654 176.117 -0.014 0.000 1.093 12 I CA 1.392 62.667 61.300 -0.040 0.000 1.355 12 I CB -0.846 37.138 38.000 -0.027 0.000 1.046 12 I HN 0.373 nan 8.210 nan 0.000 0.413 13 G N 0.459 109.245 108.800 -0.024 0.000 2.459 13 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 13 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 13 G C 1.872 176.798 174.900 0.044 0.000 1.183 13 G CA 0.925 46.027 45.100 0.003 0.000 0.776 13 G HN 0.505 nan 8.290 nan 0.000 0.552 14 A N 0.519 123.348 122.820 0.015 0.000 1.892 14 A HA -0.053 4.267 4.320 0.000 0.000 0.218 14 A C 2.387 180.039 177.584 0.113 0.000 1.188 14 A CA 1.920 53.999 52.037 0.070 0.000 0.631 14 A CB -0.625 18.382 19.000 0.011 0.000 0.822 14 A HN 0.489 nan 8.150 nan 0.000 0.447 15 L N -0.063 121.191 121.223 0.052 0.000 2.081 15 L HA -0.138 4.202 4.340 0.000 0.000 0.212 15 L C 2.406 179.317 176.870 0.068 0.000 1.080 15 L CA 1.944 56.813 54.840 0.048 0.000 0.754 15 L CB -0.670 41.402 42.059 0.021 0.000 0.893 15 L HN 0.182 nan 8.230 nan 0.000 0.433 16 V N -0.940 119.021 119.914 0.078 0.000 2.244 16 V HA -0.285 3.835 4.120 0.000 0.000 0.244 16 V C 2.299 178.462 176.094 0.115 0.000 1.042 16 V CA 1.903 64.251 62.300 0.081 0.000 1.006 16 V CB -0.881 30.986 31.823 0.074 0.000 0.641 16 V HN 0.489 nan 8.190 nan 0.000 0.446 17 F N 1.352 121.304 119.950 0.004 0.000 2.115 17 F HA -0.280 4.247 4.527 0.000 0.000 0.300 17 F C 2.275 178.088 175.800 0.022 0.000 1.092 17 F CA 2.417 60.422 58.000 0.008 0.000 1.245 17 F CB -0.731 38.269 39.000 -0.001 0.000 0.995 17 F HN 0.149 nan 8.300 nan 0.000 0.481 18 T N 1.485 116.055 114.554 0.025 0.000 2.564 18 T HA -0.188 4.162 4.350 0.000 0.000 0.259 18 T C 2.129 176.805 174.700 -0.040 0.000 1.087 18 T CA 1.881 63.944 62.100 -0.060 0.000 1.184 18 T CB -0.815 68.072 68.868 0.031 0.000 0.864 18 T HN 0.249 nan 8.240 nan 0.000 0.403 19 L N 0.884 122.133 121.223 0.044 0.000 2.103 19 L HA -0.178 4.162 4.340 0.000 0.000 0.215 19 L C 2.838 179.723 176.870 0.025 0.000 1.080 19 L CA 1.460 56.360 54.840 0.101 0.000 0.764 19 L CB -1.202 40.902 42.059 0.074 0.000 0.890 19 L HN 0.426 nan 8.230 nan 0.000 0.435 20 G N 0.572 109.350 108.800 -0.037 0.000 2.552 20 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 20 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 20 G C 1.490 176.323 174.900 -0.111 0.000 1.240 20 G CA 1.016 46.072 45.100 -0.075 0.000 0.796 20 G HN 0.333 nan 8.290 nan 0.000 0.568 21 I N -0.245 120.196 120.570 -0.215 0.000 2.335 21 I HA -0.184 3.986 4.170 0.000 0.000 0.251 21 I C 2.487 178.584 176.117 -0.033 0.000 1.129 21 I CA 1.133 62.320 61.300 -0.189 0.000 1.402 21 I CB -0.323 37.470 38.000 -0.345 0.000 1.069 21 I HN 0.248 nan 8.210 nan 0.000 0.424 22 Y N 2.103 122.318 120.300 -0.141 0.000 2.070 22 Y HA -0.211 4.339 4.550 -0.000 0.000 0.279 22 Y C 2.280 178.139 175.900 -0.068 0.000 1.134 22 Y CA 1.474 59.520 58.100 -0.090 0.000 1.113 22 Y CB -0.837 37.580 38.460 -0.073 0.000 0.981 22 Y HN -0.012 nan 8.280 nan 0.000 0.487 23 L N -0.123 120.919 121.223 -0.302 0.000 2.042 23 L HA -0.166 4.174 4.340 0.000 0.000 0.210 23 L C 2.709 179.462 176.870 -0.194 0.000 1.076 23 L CA 1.410 56.018 54.840 -0.387 0.000 0.749 23 L CB -1.298 40.594 42.059 -0.279 0.000 0.893 23 L HN 0.427 nan 8.230 nan 0.000 0.432 24 G N -0.262 108.468 108.800 -0.117 0.000 2.408 24 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 24 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 24 G C 1.521 176.385 174.900 -0.060 0.000 1.150 24 G CA 0.330 45.383 45.100 -0.079 0.000 0.776 24 G HN 0.142 nan 8.290 nan 0.000 0.542 25 L N -0.314 120.883 121.223 -0.043 0.000 2.240 25 L HA 0.271 4.611 4.340 0.000 0.000 0.211 25 L C 2.408 179.273 176.870 -0.010 0.000 1.106 25 L CA 0.821 55.654 54.840 -0.013 0.000 0.793 25 L CB -0.194 41.875 42.059 0.016 0.000 0.927 25 L HN 0.257 nan 8.230 nan 0.000 0.446 26 L N -1.148 120.052 121.223 -0.038 0.000 2.084 26 L HA -0.049 4.291 4.340 0.000 0.000 0.202 26 L C 2.193 179.021 176.870 -0.071 0.000 1.074 26 L CA 1.679 56.489 54.840 -0.049 0.000 0.757 26 L CB -0.419 41.560 42.059 -0.134 0.000 0.918 26 L HN 0.077 nan 8.230 nan 0.000 0.444 27 K N -1.390 118.945 120.400 -0.109 0.000 2.202 27 K HA 0.108 4.428 4.320 0.000 0.000 0.201 27 K C 1.847 178.411 176.600 -0.060 0.000 1.051 27 K CA 0.898 57.134 56.287 -0.086 0.000 0.977 27 K CB 0.161 32.596 32.500 -0.108 0.000 0.792 27 K HN 0.161 nan 8.250 nan 0.000 0.469 28 V N 1.007 120.886 119.914 -0.060 0.000 2.273 28 V HA -0.144 3.976 4.120 0.000 0.000 0.242 28 V C 1.991 178.067 176.094 -0.030 0.000 1.035 28 V CA 1.401 63.676 62.300 -0.042 0.000 1.013 28 V CB 0.031 31.829 31.823 -0.042 0.000 0.652 28 V HN 0.010 nan 8.190 nan 0.000 0.452 29 V N -0.848 119.049 119.914 -0.027 0.000 3.541 29 V HA 0.089 4.209 4.120 0.000 0.000 0.267 29 V C 0.881 176.966 176.094 -0.015 0.000 1.213 29 V CA 0.134 62.423 62.300 -0.018 0.000 1.149 29 V CB -0.988 30.827 31.823 -0.014 0.000 0.822 29 V HN 0.637 nan 8.190 nan 0.000 0.462 30 K N -0.110 120.278 120.400 -0.020 0.000 3.730 30 K HA -0.243 4.077 4.320 0.000 0.000 0.276 30 K C 0.533 177.130 176.600 -0.005 0.000 0.904 30 K CA 0.286 56.564 56.287 -0.015 0.000 0.741 30 K CB -0.910 31.581 32.500 -0.015 0.000 1.542 30 K HN 0.271 nan 8.250 nan 0.000 0.446 31 L N 0.244 121.467 121.223 0.000 0.000 2.547 31 L HA 0.291 4.631 4.340 0.000 0.000 0.218 31 L C 1.042 177.921 176.870 0.014 0.000 1.048 31 L CA 0.686 55.529 54.840 0.005 0.000 0.859 31 L CB 0.395 42.457 42.059 0.004 0.000 1.128 31 L HN 0.307 nan 8.230 nan 0.000 0.483 32 I N 0.000 120.586 120.570 0.026 0.000 0.000 32 I HA 0.000 4.170 4.170 0.000 0.000 0.000 32 I CA 0.000 61.327 61.300 0.045 0.000 0.000 32 I CB 0.000 38.056 38.000 0.093 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000