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_M DATA FIRST_RESID 62 DATA SEQUENCE EAEFIAGTAL TMVGMTLVGL AIGFVLLRVE SLVE 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.692 176.600 0.154 0.000 1.382 62 E CA 0.000 56.461 56.400 0.101 0.000 0.976 62 E CB 0.000 29.731 29.700 0.052 0.000 0.812 63 A N 1.348 124.224 122.820 0.094 0.000 2.070 63 A HA -0.146 4.174 4.320 0.000 0.000 0.220 63 A C 1.900 179.527 177.584 0.072 0.000 1.159 63 A CA 1.568 53.650 52.037 0.076 0.000 0.656 63 A CB -0.494 18.533 19.000 0.045 0.000 0.800 63 A HN 0.317 nan 8.150 nan 0.000 0.453 64 E N -1.305 118.947 120.200 0.087 0.000 2.107 64 E HA -0.145 4.205 4.350 0.000 0.000 0.191 64 E C 1.720 178.376 176.600 0.093 0.000 0.982 64 E CA 1.051 57.494 56.400 0.072 0.000 0.809 64 E CB -0.279 29.465 29.700 0.072 0.000 0.756 64 E HN 0.711 nan 8.360 nan 0.000 0.459 65 F N 2.454 122.405 119.950 0.001 0.000 2.095 65 F HA -0.207 4.320 4.527 0.000 0.000 0.298 65 F C 2.216 178.017 175.800 0.002 0.000 1.104 65 F CA 1.605 59.606 58.000 0.001 0.000 1.232 65 F CB -0.286 38.715 39.000 0.001 0.000 0.987 65 F HN -0.016 nan 8.300 nan 0.000 0.475 66 I N -0.207 120.306 120.570 -0.094 0.000 2.286 66 I HA -0.053 4.117 4.170 0.000 0.000 0.245 66 I C 2.302 178.312 176.117 -0.179 0.000 1.104 66 I CA 1.635 62.811 61.300 -0.208 0.000 1.397 66 I CB -1.020 36.964 38.000 -0.026 0.000 1.072 66 I HN 0.081 nan 8.210 nan 0.000 0.417 67 A N 1.587 124.354 122.820 -0.088 0.000 1.940 67 A HA -0.049 4.271 4.320 0.000 0.000 0.219 67 A C 2.359 179.885 177.584 -0.096 0.000 1.176 67 A CA 1.821 53.818 52.037 -0.067 0.000 0.631 67 A CB -1.688 17.296 19.000 -0.028 0.000 0.814 67 A HN 0.600 nan 8.150 nan 0.000 0.446 68 G N -0.923 107.803 108.800 -0.124 0.000 2.453 68 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 68 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 68 G C 1.596 176.385 174.900 -0.185 0.000 1.201 68 G CA 1.654 46.679 45.100 -0.126 0.000 0.784 68 G HN 0.409 nan 8.290 nan 0.000 0.545 69 T N 1.958 116.304 114.554 -0.348 0.000 2.653 69 T HA -0.149 4.201 4.350 0.000 0.000 0.268 69 T C 2.761 177.349 174.700 -0.187 0.000 1.035 69 T CA 1.983 63.880 62.100 -0.338 0.000 1.154 69 T CB -0.571 67.976 68.868 -0.536 0.000 0.862 69 T HN 0.420 nan 8.240 nan 0.000 0.441 70 A N 1.278 124.000 122.820 -0.163 0.000 1.859 70 A HA -0.079 4.241 4.320 0.000 0.000 0.217 70 A C 2.341 179.882 177.584 -0.072 0.000 1.198 70 A CA 1.737 53.716 52.037 -0.098 0.000 0.629 70 A CB -1.161 17.792 19.000 -0.078 0.000 0.830 70 A HN 0.486 nan 8.150 nan 0.000 0.446 71 L N -0.409 120.773 121.223 -0.068 0.000 2.081 71 L HA -0.213 4.127 4.340 0.000 0.000 0.212 71 L C 2.681 179.525 176.870 -0.044 0.000 1.080 71 L CA 2.179 56.991 54.840 -0.047 0.000 0.754 71 L CB -0.532 41.502 42.059 -0.041 0.000 0.893 71 L HN 0.512 nan 8.230 nan 0.000 0.433 72 T N -0.419 114.100 114.554 -0.059 0.000 2.684 72 T HA -0.242 4.108 4.350 0.000 0.000 0.267 72 T C 1.937 176.615 174.700 -0.037 0.000 1.036 72 T CA 1.592 63.663 62.100 -0.048 0.000 1.148 72 T CB -0.170 68.661 68.868 -0.062 0.000 0.863 72 T HN 0.208 nan 8.240 nan 0.000 0.436 73 M N 1.019 120.592 119.600 -0.045 0.000 2.080 73 M HA -0.066 4.414 4.480 0.000 0.000 0.260 73 M C 2.601 178.888 176.300 -0.021 0.000 1.068 73 M CA 1.184 56.465 55.300 -0.031 0.000 1.109 73 M CB -1.540 31.038 32.600 -0.036 0.000 1.342 73 M HN 0.158 nan 8.290 nan 0.000 0.405 74 V N 0.300 120.200 119.914 -0.023 0.000 2.324 74 V HA -0.251 3.869 4.120 0.000 0.000 0.250 74 V C 2.633 178.721 176.094 -0.009 0.000 1.060 74 V CA 2.143 64.435 62.300 -0.014 0.000 1.042 74 V CB -2.126 29.688 31.823 -0.016 0.000 0.650 74 V HN 0.586 nan 8.190 nan 0.000 0.450 75 G N -0.596 108.196 108.800 -0.012 0.000 2.511 75 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 75 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 75 G C 1.616 176.515 174.900 -0.001 0.000 1.218 75 G CA 1.338 46.434 45.100 -0.007 0.000 0.788 75 G HN 0.421 nan 8.290 nan 0.000 0.560 76 M N 0.302 119.899 119.600 -0.004 0.000 2.089 76 M HA -0.140 4.340 4.480 0.000 0.000 0.257 76 M C 2.798 179.101 176.300 0.006 0.000 1.071 76 M CA 2.082 57.382 55.300 0.000 0.000 1.096 76 M CB -0.874 31.724 32.600 -0.004 0.000 1.330 76 M HN 0.212 nan 8.290 nan 0.000 0.403 77 T N 1.370 115.927 114.554 0.005 0.000 2.607 77 T HA -0.162 4.188 4.350 0.000 0.000 0.267 77 T C 1.807 176.522 174.700 0.024 0.000 1.049 77 T CA 1.498 63.605 62.100 0.012 0.000 1.162 77 T CB -0.522 68.352 68.868 0.009 0.000 0.863 77 T HN 0.329 nan 8.240 nan 0.000 0.424 78 L N 0.728 121.964 121.223 0.022 0.000 2.012 78 L HA -0.111 4.229 4.340 0.000 0.000 0.210 78 L C 2.740 179.634 176.870 0.041 0.000 1.073 78 L CA 1.011 55.870 54.840 0.032 0.000 0.748 78 L CB -0.999 41.071 42.059 0.018 0.000 0.891 78 L HN 0.144 nan 8.230 nan 0.000 0.431 79 V N 0.600 120.531 119.914 0.028 0.000 2.282 79 V HA -0.279 3.841 4.120 0.000 0.000 0.249 79 V C 2.675 178.794 176.094 0.040 0.000 1.057 79 V CA 2.178 64.496 62.300 0.030 0.000 1.032 79 V CB -1.438 30.397 31.823 0.019 0.000 0.645 79 V HN 0.597 nan 8.190 nan 0.000 0.447 80 G N -0.035 108.784 108.800 0.032 0.000 2.514 80 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 80 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 80 G C 1.536 176.463 174.900 0.046 0.000 1.198 80 G CA 1.307 46.424 45.100 0.028 0.000 0.780 80 G HN 0.467 nan 8.290 nan 0.000 0.565 81 L N 0.863 122.128 121.223 0.070 0.000 2.013 81 L HA -0.193 4.147 4.340 0.000 0.000 0.212 81 L C 3.466 180.483 176.870 0.245 0.000 1.073 81 L CA 1.363 56.281 54.840 0.129 0.000 0.753 81 L CB -0.764 41.407 42.059 0.187 0.000 0.890 81 L HN 0.333 nan 8.230 nan 0.000 0.432 82 A N 0.717 123.664 122.820 0.211 0.000 1.859 82 A HA -0.226 4.094 4.320 0.000 0.000 0.217 82 A C 2.188 179.889 177.584 0.194 0.000 1.198 82 A CA 1.999 54.170 52.037 0.224 0.000 0.629 82 A CB -0.876 18.186 19.000 0.102 0.000 0.830 82 A HN 0.402 nan 8.150 nan 0.000 0.446 83 I N -0.088 120.544 120.570 0.102 0.000 2.530 83 I HA -0.227 3.943 4.170 0.000 0.000 0.257 83 I C 2.525 178.668 176.117 0.043 0.000 1.179 83 I CA 0.825 62.163 61.300 0.063 0.000 1.440 83 I CB -0.715 37.305 38.000 0.033 0.000 1.087 83 I HN 0.435 nan 8.210 nan 0.000 0.440 84 G N 1.175 109.988 108.800 0.021 0.000 2.453 84 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 84 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 84 G C 1.438 176.257 174.900 -0.134 0.000 1.201 84 G CA 0.547 45.581 45.100 -0.111 0.000 0.784 84 G HN 0.254 nan 8.290 nan 0.000 0.545 85 F N 0.668 120.617 119.950 -0.002 0.000 2.161 85 F HA -0.098 4.429 4.527 0.000 0.000 0.300 85 F C 2.898 178.697 175.800 -0.002 0.000 1.089 85 F CA 0.782 58.781 58.000 -0.002 0.000 1.282 85 F CB -0.607 38.392 39.000 -0.002 0.000 1.010 85 F HN -0.035 nan 8.300 nan 0.000 0.485 86 V N 0.422 120.439 119.914 0.172 0.000 2.282 86 V HA -0.336 3.784 4.120 0.000 0.000 0.249 86 V C 2.365 178.491 176.094 0.055 0.000 1.057 86 V CA 1.961 64.318 62.300 0.095 0.000 1.032 86 V CB -0.785 31.078 31.823 0.067 0.000 0.645 86 V HN 0.302 nan 8.190 nan 0.000 0.447 87 L N -1.012 120.227 121.223 0.026 0.000 1.994 87 L HA -0.203 4.137 4.340 0.000 0.000 0.208 87 L C 2.430 179.301 176.870 0.002 0.000 1.071 87 L CA 1.596 56.437 54.840 0.003 0.000 0.745 87 L CB -0.624 41.422 42.059 -0.021 0.000 0.892 87 L HN 0.259 nan 8.230 nan 0.000 0.431 88 L N -0.551 120.666 121.223 -0.010 0.000 2.051 88 L HA -0.295 4.045 4.340 0.000 0.000 0.214 88 L C 2.876 179.765 176.870 0.031 0.000 1.076 88 L CA 1.262 56.099 54.840 -0.005 0.000 0.758 88 L CB -0.415 41.633 42.059 -0.017 0.000 0.890 88 L HN 0.270 nan 8.230 nan 0.000 0.433 89 R N -0.070 120.464 120.500 0.058 0.000 2.073 89 R HA -0.127 4.213 4.340 0.000 0.000 0.234 89 R C 2.034 178.353 176.300 0.032 0.000 1.134 89 R CA 1.744 57.877 56.100 0.054 0.000 0.952 89 R CB -0.843 29.496 30.300 0.065 0.000 0.850 89 R HN 0.136 nan 8.270 nan 0.000 0.433 90 V N 1.077 121.006 119.914 0.026 0.000 2.255 90 V HA -0.262 3.858 4.120 0.000 0.000 0.247 90 V C 2.334 178.435 176.094 0.012 0.000 1.051 90 V CA 2.337 64.647 62.300 0.016 0.000 1.018 90 V CB -0.705 31.126 31.823 0.012 0.000 0.641 90 V HN 0.512 nan 8.190 nan 0.000 0.445 91 E N 0.075 120.280 120.200 0.008 0.000 2.086 91 E HA -0.310 4.040 4.350 0.000 0.000 0.200 91 E C 2.448 179.053 176.600 0.007 0.000 1.012 91 E CA 1.863 58.265 56.400 0.004 0.000 0.812 91 E CB -0.269 29.429 29.700 -0.002 0.000 0.743 91 E HN 0.540 nan 8.360 nan 0.000 0.453 92 S N 0.045 115.753 115.700 0.013 0.000 2.359 92 S HA -0.191 4.279 4.470 0.000 0.000 0.222 92 S C 2.073 176.681 174.600 0.013 0.000 1.038 92 S CA 1.532 59.741 58.200 0.015 0.000 1.051 92 S CB -0.413 62.802 63.200 0.024 0.000 0.944 92 S HN 0.337 nan 8.310 nan 0.000 0.433 93 L N 1.230 122.462 121.223 0.014 0.000 2.012 93 L HA -0.076 4.264 4.340 0.000 0.000 0.210 93 L C 2.414 179.289 176.870 0.008 0.000 1.073 93 L CA 1.294 56.141 54.840 0.011 0.000 0.748 93 L CB -0.859 41.207 42.059 0.012 0.000 0.891 93 L HN 0.242 nan 8.230 nan 0.000 0.431 94 V N 0.610 120.528 119.914 0.007 0.000 3.099 94 V HA -0.213 3.907 4.120 0.000 0.000 0.269 94 V C 1.581 177.677 176.094 0.004 0.000 1.150 94 V CA 0.824 63.127 62.300 0.005 0.000 1.165 94 V CB -1.812 30.013 31.823 0.004 0.000 0.756 94 V HN 0.601 nan 8.190 nan 0.000 0.527 95 E N 0.000 120.203 120.200 0.005 0.000 2.725 95 E HA 0.000 4.350 4.350 0.000 0.000 0.291 95 E CA 0.000 56.403 56.400 0.005 0.000 0.976 95 E CB 0.000 29.704 29.700 0.006 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440