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 1y32_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPRGFSCLL LLTSEIDLPV KRRA 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 1.477 124.305 122.820 0.013 0.000 1.888 2 A HA -0.028 4.304 4.320 0.019 0.000 0.243 2 A C -2.090 175.515 177.584 0.036 0.000 1.351 2 A CA -0.471 51.577 52.037 0.018 0.000 0.702 2 A CB -1.062 17.939 19.000 0.002 0.000 1.185 2 A HN 0.288 8.445 8.150 0.012 0.000 0.265 3 P HA 0.159 4.604 4.420 0.041 0.000 0.272 3 P C -0.125 177.216 177.300 0.069 0.000 1.240 3 P CA -1.020 62.115 63.100 0.059 0.000 0.791 3 P CB 1.114 32.854 31.700 0.068 0.000 0.978 4 R N -0.715 119.815 120.500 0.050 0.000 2.319 4 R HA -0.166 4.205 4.340 0.053 0.000 0.204 4 R C 2.042 178.372 176.300 0.051 0.000 0.954 4 R CA 1.452 57.581 56.100 0.047 0.000 1.066 4 R CB -0.292 30.026 30.300 0.029 0.000 0.991 4 R HN 0.493 8.786 8.270 0.039 0.000 0.486 5 G N -0.816 108.020 108.800 0.059 0.000 2.404 5 G HA2 -0.165 3.798 3.960 0.006 0.000 0.213 5 G HA3 -0.165 3.803 3.960 0.014 0.000 0.213 5 G C 0.789 175.719 174.900 0.051 0.000 1.189 5 G CA 1.417 46.535 45.100 0.030 0.000 0.796 5 G HN 0.179 8.401 8.290 0.069 0.109 0.532 6 F N 1.761 121.711 119.950 -0.000 0.000 2.335 6 F HA 0.173 4.700 4.527 -0.000 0.000 0.296 6 F C 1.494 177.294 175.800 -0.000 0.000 1.091 6 F CA 0.447 58.447 58.000 -0.000 0.000 1.399 6 F CB 0.569 39.569 39.000 -0.000 0.000 1.067 6 F HN -0.726 7.716 8.300 0.237 0.000 0.520 7 S N -0.654 115.181 115.700 0.226 0.000 2.368 7 S HA -0.284 4.249 4.470 0.106 0.000 0.224 7 S C 1.828 176.486 174.600 0.098 0.000 1.029 7 S CA 4.139 62.411 58.200 0.121 0.000 0.988 7 S CB -0.092 63.151 63.200 0.070 0.000 0.838 7 S HN -0.291 8.140 8.310 0.201 0.000 0.462 8 C N 1.390 120.739 119.300 0.082 0.000 2.489 8 C HA -0.212 4.274 4.460 0.043 0.000 0.279 8 C C 1.787 176.809 174.990 0.053 0.000 1.266 8 C CA 3.083 62.132 59.018 0.052 0.000 1.707 8 C CB -0.867 26.892 27.740 0.032 0.000 2.059 8 C HN -0.568 7.598 8.230 0.086 0.115 0.481 9 L N -1.162 120.094 121.223 0.055 0.000 2.191 9 L HA -0.291 4.059 4.340 0.016 0.000 0.212 9 L C 2.241 179.163 176.870 0.086 0.000 1.103 9 L CA 3.262 58.124 54.840 0.036 0.000 0.769 9 L CB -0.714 41.323 42.059 -0.036 0.000 0.908 9 L HN -0.633 7.630 8.230 0.055 0.000 0.438 10 L N -0.120 121.193 121.223 0.151 0.000 1.943 10 L HA -0.303 4.149 4.340 0.186 0.000 0.215 10 L C 1.882 178.799 176.870 0.078 0.000 1.074 10 L CA 3.187 58.115 54.840 0.147 0.000 0.759 10 L CB -0.506 41.633 42.059 0.134 0.000 0.888 10 L HN -0.396 7.806 8.230 0.173 0.131 0.433 11 L N -4.192 117.065 121.223 0.057 0.000 2.201 11 L HA -0.231 4.128 4.340 0.032 0.000 0.212 11 L C 1.717 178.606 176.870 0.031 0.000 1.105 11 L CA 2.893 57.754 54.840 0.036 0.000 0.775 11 L CB -0.714 41.361 42.059 0.028 0.000 0.913 11 L HN -0.863 7.404 8.230 0.062 0.000 0.440 12 L N -2.413 118.830 121.223 0.033 0.000 2.127 12 L HA -0.233 4.117 4.340 0.017 0.000 0.211 12 L C 0.834 177.716 176.870 0.020 0.000 1.089 12 L CA 2.886 57.739 54.840 0.022 0.000 0.757 12 L CB -0.011 42.059 42.059 0.017 0.000 0.899 12 L HN -0.038 8.117 8.230 0.041 0.099 0.434 13 T N -0.845 113.726 114.554 0.028 0.000 3.273 13 T HA 0.085 4.445 4.350 0.018 0.000 0.254 13 T C -0.412 174.302 174.700 0.025 0.000 1.002 13 T CA 1.701 63.816 62.100 0.025 0.000 0.913 13 T CB -0.591 68.297 68.868 0.033 0.000 1.056 13 T HN -0.585 7.546 8.240 0.039 0.133 0.576 14 S N 0.916 116.629 115.700 0.022 0.000 3.171 14 S HA 0.103 4.583 4.470 0.018 0.000 0.258 14 S C -0.038 174.570 174.600 0.013 0.000 1.083 14 S CA 1.172 59.383 58.200 0.018 0.000 0.801 14 S CB 0.548 63.760 63.200 0.020 0.000 0.831 14 S HN -0.204 7.941 8.310 0.021 0.179 0.462 15 E N 0.403 120.611 120.200 0.013 0.000 2.158 15 E HA -0.155 4.200 4.350 0.009 0.000 0.191 15 E C 2.667 179.272 176.600 0.008 0.000 0.982 15 E CA 2.183 58.589 56.400 0.010 0.000 0.823 15 E CB -0.004 29.702 29.700 0.010 0.000 0.766 15 E HN -0.418 7.951 8.360 0.015 0.000 0.468 16 I N -0.476 120.100 120.570 0.009 0.000 2.617 16 I HA -0.299 3.874 4.170 0.006 0.000 0.256 16 I C 0.516 176.637 176.117 0.006 0.000 1.167 16 I CA 2.577 63.881 61.300 0.007 0.000 1.469 16 I CB 0.080 38.084 38.000 0.006 0.000 1.098 16 I HN -0.914 7.302 8.210 0.011 0.000 0.436 17 D N -3.433 116.972 120.400 0.008 0.000 2.460 17 D HA 0.049 4.692 4.640 0.006 0.000 0.229 17 D C 0.224 176.529 176.300 0.007 0.000 1.170 17 D CA -0.191 53.814 54.000 0.007 0.000 0.827 17 D CB 0.320 41.126 40.800 0.009 0.000 0.973 17 D HN -0.293 8.058 8.370 0.010 0.024 0.496 18 L N 1.238 122.465 121.223 0.006 0.000 1.993 18 L HA 0.060 4.404 4.340 0.006 0.000 0.206 18 L C -0.455 176.418 176.870 0.005 0.000 1.074 18 L CA 2.782 57.625 54.840 0.006 0.000 0.746 18 L CB -2.169 39.894 42.059 0.005 0.000 0.896 18 L HN -0.698 7.432 8.230 0.006 0.104 0.435 19 P HA -0.194 4.228 4.420 0.003 0.000 0.213 19 P C -0.455 176.847 177.300 0.003 0.000 1.170 19 P CA 1.269 64.371 63.100 0.003 0.000 0.893 19 P CB 0.052 31.754 31.700 0.003 0.000 0.784 20 V N -4.108 115.808 119.914 0.003 0.000 4.868 20 V HA -0.481 3.641 4.120 0.003 0.000 0.274 20 V C -0.341 175.754 176.094 0.003 0.000 0.450 20 V CA 1.429 63.731 62.300 0.003 0.000 0.773 20 V CB -1.472 30.353 31.823 0.004 0.000 0.704 20 V HN 0.210 8.402 8.190 0.004 0.000 1.326 21 K N -2.442 117.960 120.400 0.002 0.000 2.256 21 K HA -0.040 4.281 4.320 0.002 0.000 0.130 21 K C -0.262 176.339 176.600 0.002 0.000 2.157 21 K CA -0.016 56.272 56.287 0.002 0.000 1.240 21 K CB 0.698 33.199 32.500 0.002 0.000 2.378 21 K HN -0.133 8.094 8.250 0.002 0.025 0.491 22 R N 1.777 122.278 120.500 0.002 0.000 2.698 22 R HA -0.079 4.262 4.340 0.001 0.000 0.266 22 R C 0.585 176.886 176.300 0.001 0.000 1.026 22 R CA 0.662 56.763 56.100 0.002 0.000 1.102 22 R CB 0.470 30.771 30.300 0.002 0.000 0.978 22 R HN -0.236 8.035 8.270 0.002 0.000 0.436 23 R N 4.183 124.683 120.500 0.001 0.000 2.052 23 R HA -0.125 4.216 4.340 0.001 0.000 0.224 23 R C 0.182 176.483 176.300 0.001 0.000 1.165 23 R CA 1.494 57.594 56.100 0.001 0.000 0.939 23 R CB 0.285 30.586 30.300 0.001 0.000 0.834 23 R HN 0.353 8.624 8.270 0.001 0.000 0.435 24 A N 0.000 122.821 122.820 0.001 0.000 2.254 24 A HA 0.000 4.321 4.320 0.001 0.000 0.244 24 A CA 0.000 52.038 52.037 0.001 0.000 0.836 24 A CB 0.000 19.000 19.000 0.001 0.000 0.831 24 A HN 0.000 8.151 8.150 0.001 0.000 0.486