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 2k7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVPIcGETcT LGTcYTAGcS cSWPVcTRN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 V N 3.745 123.664 119.914 0.007 0.000 2.455 2 V HA 0.175 4.296 4.120 0.003 0.000 0.273 2 V C -1.751 174.346 176.094 0.004 0.000 1.045 2 V CA -2.277 60.026 62.300 0.005 0.000 0.976 2 V CB 0.503 32.328 31.823 0.004 0.000 0.993 2 V HN -0.336 7.695 8.190 0.008 0.164 0.475 3 P HA 0.094 4.515 4.420 0.002 0.000 0.228 3 P C -1.258 176.041 177.300 -0.002 0.000 1.748 3 P CA -0.842 62.257 63.100 -0.001 0.000 0.909 3 P CB -1.575 30.120 31.700 -0.008 0.000 1.882 4 I N -7.939 112.632 120.570 0.002 0.000 3.735 4 I HA 0.097 4.266 4.170 -0.002 0.000 0.310 4 I C 0.242 176.361 176.117 0.004 0.000 1.270 4 I CA -0.042 61.258 61.300 0.001 0.000 1.207 4 I CB -1.349 36.653 38.000 0.003 0.000 1.013 4 I HN -0.204 7.923 8.210 0.005 0.086 0.452 5 c N -0.024 118.581 118.600 0.007 0.000 2.507 5 c HA 0.088 4.666 4.570 0.014 0.000 0.280 5 c C 1.401 175.493 174.090 0.004 0.000 1.345 5 c CA 0.741 57.078 56.329 0.013 0.000 1.736 5 c CB 0.294 42.819 42.510 0.024 0.000 2.060 5 c HN -0.064 8.079 8.230 0.007 0.090 0.498 6 G N 0.447 109.246 108.800 -0.003 0.000 2.198 6 G HA2 -0.442 3.508 3.960 -0.016 0.000 0.260 6 G HA3 -0.442 3.509 3.960 -0.016 0.000 0.260 6 G C -1.010 173.881 174.900 -0.015 0.000 1.025 6 G CA 0.307 45.400 45.100 -0.013 0.000 0.769 6 G HN 0.387 8.676 8.290 -0.002 0.000 0.507 7 E N -0.355 119.845 120.200 -0.001 0.000 2.195 7 E HA 0.324 4.668 4.350 -0.009 0.000 0.271 7 E C -0.885 175.719 176.600 0.005 0.000 0.923 7 E CA -1.902 54.503 56.400 0.009 0.000 0.790 7 E CB 2.620 32.350 29.700 0.050 0.000 1.155 7 E HN -0.371 7.969 8.360 0.006 0.024 0.402 8 T N -0.330 114.225 114.554 0.002 0.000 2.771 8 T HA 0.291 4.714 4.350 -0.044 -0.100 0.291 8 T C 0.148 174.863 174.700 0.025 0.000 0.954 8 T CA -1.031 61.059 62.100 -0.016 0.000 1.045 8 T CB 0.627 69.475 68.868 -0.033 0.000 0.917 8 T HN 0.322 8.565 8.240 0.004 0.000 0.484 9 c N 6.901 125.509 118.600 0.012 0.000 2.454 9 c HA 0.250 4.894 4.570 0.123 0.000 0.321 9 c C 1.611 175.818 174.090 0.196 0.000 1.299 9 c CA -1.434 54.958 56.329 0.105 0.000 1.683 9 c CB -2.228 40.360 42.510 0.129 0.000 1.772 9 c HN 0.506 8.652 8.230 -0.047 0.056 0.596 10 T N 2.394 116.997 114.554 0.081 0.000 2.759 10 T HA -0.339 4.126 4.350 0.192 0.000 0.269 10 T C 1.093 175.971 174.700 0.296 0.000 1.042 10 T CA 3.231 65.435 62.100 0.172 0.000 1.140 10 T CB -0.456 68.443 68.868 0.051 0.000 0.864 10 T HN 0.188 8.315 8.240 0.014 0.121 0.455 11 L N -1.756 119.579 121.223 0.188 0.000 2.611 11 L HA 0.110 4.538 4.340 0.147 0.000 0.229 11 L C -0.147 176.804 176.870 0.135 0.000 1.137 11 L CA -0.780 54.150 54.840 0.149 0.000 0.901 11 L CB -0.057 42.071 42.059 0.115 0.000 1.098 11 L HN -0.352 7.956 8.230 0.149 0.011 0.456 12 G N 0.183 109.092 108.800 0.181 0.000 2.314 12 G HA2 -0.352 3.765 3.960 0.176 0.000 0.292 12 G HA3 -0.352 3.666 3.960 0.096 0.000 0.292 12 G C -0.688 174.262 174.900 0.084 0.000 1.059 12 G CA 0.971 46.152 45.100 0.135 0.000 0.982 12 G HN -0.397 7.812 8.290 0.249 0.230 0.505 13 T N -1.804 112.806 114.554 0.094 0.000 3.193 13 T HA 0.176 4.538 4.350 0.020 0.000 0.332 13 T C -1.398 173.364 174.700 0.104 0.000 1.208 13 T CA -0.636 61.497 62.100 0.054 0.000 1.080 13 T CB 2.763 71.642 68.868 0.020 0.000 1.180 13 T HN -0.681 7.634 8.240 0.124 0.000 0.469 14 c N 5.018 123.658 118.600 0.066 0.000 2.498 14 c HA 0.422 5.258 4.570 0.243 -0.120 0.316 14 c C -0.258 173.898 174.090 0.110 0.000 1.209 14 c CA -1.016 55.398 56.329 0.142 0.000 1.518 14 c CB 1.437 44.002 42.510 0.092 0.000 2.147 14 c HN 0.366 8.600 8.230 0.005 0.000 0.483 15 Y N 1.334 121.642 120.300 0.012 0.000 2.448 15 Y HA -0.012 4.545 4.550 0.010 0.000 0.289 15 Y C 0.612 176.516 175.900 0.008 0.000 1.114 15 Y CA 0.608 58.714 58.100 0.010 0.000 1.235 15 Y CB 0.573 39.038 38.460 0.008 0.000 1.045 15 Y HN 1.073 10.295 8.280 0.529 -0.624 0.554 16 T N 4.545 119.198 114.554 0.166 0.000 2.775 16 T HA -0.128 4.276 4.350 0.089 0.000 0.287 16 T C -1.171 173.564 174.700 0.057 0.000 0.909 16 T CA 0.721 62.876 62.100 0.091 0.000 1.081 16 T CB -0.523 68.385 68.868 0.067 0.000 0.891 16 T HN -0.023 8.851 8.240 0.185 -0.523 0.544 17 A N 7.235 130.081 122.820 0.043 0.000 2.545 17 A HA -0.121 4.209 4.320 0.018 0.000 0.253 17 A C 0.885 178.482 177.584 0.022 0.000 1.074 17 A CA 1.567 53.618 52.037 0.024 0.000 0.760 17 A CB -0.066 18.944 19.000 0.017 0.000 1.005 17 A HN 0.282 8.462 8.150 0.049 0.000 0.506 18 G N 3.065 111.877 108.800 0.019 0.000 2.253 18 G HA2 -0.254 3.714 3.960 0.014 0.000 0.209 18 G HA3 -0.254 3.716 3.960 0.017 0.000 0.209 18 G C -0.282 174.630 174.900 0.020 0.000 0.997 18 G CA -0.283 44.827 45.100 0.017 0.000 0.640 18 G HN 0.145 8.445 8.290 0.017 0.000 0.496 19 c N 2.037 120.653 118.600 0.027 0.000 2.452 19 c HA -0.029 4.556 4.570 0.025 0.000 0.379 19 c C -0.325 173.783 174.090 0.031 0.000 1.275 19 c CA -0.234 56.113 56.329 0.030 0.000 2.056 19 c CB -0.441 42.092 42.510 0.038 0.000 2.506 19 c HN -0.113 8.066 8.230 0.030 0.069 0.560 20 S N 3.737 119.455 115.700 0.031 0.000 2.562 20 S HA 0.121 4.610 4.470 0.032 0.000 0.275 20 S C -0.733 173.896 174.600 0.047 0.000 1.281 20 S CA -0.793 57.428 58.200 0.035 0.000 1.045 20 S CB 1.345 64.563 63.200 0.031 0.000 0.962 20 S HN 0.797 9.014 8.310 0.028 0.110 0.503 21 c N 6.121 124.756 118.600 0.057 0.000 2.262 21 c HA 0.223 4.840 4.570 0.080 0.000 0.413 21 c C 0.654 174.808 174.090 0.107 0.000 1.019 21 c CA -0.568 55.811 56.329 0.083 0.000 1.320 21 c CB -2.240 40.323 42.510 0.088 0.000 1.657 21 c HN 0.753 9.012 8.230 0.049 0.000 0.510 22 S N 7.721 123.476 115.700 0.092 0.000 3.869 22 S HA 0.059 4.601 4.470 0.121 0.000 0.241 22 S C -1.093 173.590 174.600 0.138 0.000 1.363 22 S CA -1.238 57.024 58.200 0.104 0.000 0.894 22 S CB -0.872 62.364 63.200 0.060 0.000 1.519 22 S HN 0.223 8.545 8.310 0.068 0.028 0.470 23 W N 7.601 128.907 121.300 0.009 0.000 2.601 23 W HA -0.218 4.450 4.660 0.012 0.000 0.333 23 W C -1.580 174.944 176.519 0.008 0.000 1.080 23 W CA 0.491 57.841 57.345 0.010 0.000 1.212 23 W CB 0.525 29.990 29.460 0.008 0.000 1.127 23 W HN -0.233 8.102 8.180 0.325 0.040 0.558 24 P HA 0.264 4.152 4.420 -0.887 0.000 0.241 24 P C -2.269 174.860 177.300 -0.286 0.000 1.783 24 P CA -0.476 62.151 63.100 -0.789 0.000 1.052 24 P CB 0.156 31.177 31.700 -1.132 0.000 1.594 25 V N 1.336 121.176 119.914 -0.124 0.000 2.841 25 V HA 0.228 4.468 4.120 -0.061 -0.157 0.310 25 V C -1.684 174.411 176.094 0.002 0.000 1.090 25 V CA -1.134 61.131 62.300 -0.059 0.000 0.930 25 V CB 4.107 35.892 31.823 -0.064 0.000 1.014 25 V HN 0.259 8.193 8.190 -0.080 0.208 0.425 26 c N 6.158 124.768 118.600 0.015 0.000 2.373 26 c HA 0.671 5.484 4.570 0.045 -0.217 0.354 26 c C 0.194 174.298 174.090 0.023 0.000 1.249 26 c CA -0.995 55.355 56.329 0.035 0.000 1.784 26 c CB -1.508 41.033 42.510 0.051 0.000 2.408 26 c HN 0.956 9.083 8.230 0.007 0.108 0.542 27 T N 2.918 117.487 114.554 0.024 0.000 2.824 27 T HA 0.278 4.708 4.350 0.013 -0.072 0.282 27 T C -1.134 173.578 174.700 0.020 0.000 0.993 27 T CA -1.709 60.402 62.100 0.018 0.000 0.967 27 T CB 2.259 71.135 68.868 0.014 0.000 0.960 27 T HN 0.979 9.238 8.240 0.031 0.000 0.441 28 R N 6.132 126.642 120.500 0.017 0.000 2.210 28 R HA 0.134 4.485 4.340 0.019 0.000 0.338 28 R C -0.806 175.502 176.300 0.013 0.000 1.062 28 R CA 0.016 56.126 56.100 0.017 0.000 0.902 28 R CB 0.661 30.970 30.300 0.016 0.000 1.050 28 R HN 0.344 8.623 8.270 0.014 0.000 0.461 29 N N 0.000 118.708 118.700 0.014 0.000 0.000 29 N HA 0.000 4.697 4.740 0.013 0.051 0.000 29 N CA 0.000 53.057 53.050 0.012 0.000 0.000 29 N CB 0.000 38.493 38.487 0.010 0.000 0.000 29 N HN 0.000 8.390 8.380 0.016 0.000 0.000