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 1htv_1_E DATA FIRST_RESID 501 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 501 G C 0.000 174.786 174.900 -0.190 0.000 0.946 501 G CA 0.000 45.102 45.100 0.003 0.000 0.502 502 I N 0.882 121.098 120.570 -0.589 0.000 2.394 502 I HA -0.004 4.166 4.170 -0.001 0.000 0.251 502 I C 2.669 178.592 176.117 -0.323 0.000 1.136 502 I CA 1.430 62.311 61.300 -0.699 0.000 1.425 502 I CB -0.076 37.269 38.000 -1.092 0.000 1.079 502 I HN 0.221 nan 8.210 nan 0.000 0.425 503 V N 0.267 120.042 119.914 -0.231 0.000 2.261 503 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 503 V C 2.475 178.508 176.094 -0.102 0.000 1.047 503 V CA 2.178 64.395 62.300 -0.138 0.000 1.015 503 V CB -0.773 30.992 31.823 -0.097 0.000 0.642 503 V HN 0.439 nan 8.190 nan 0.000 0.446 504 E N -0.525 119.624 120.200 -0.085 0.000 2.153 504 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 504 E C 2.346 178.911 176.600 -0.059 0.000 0.988 504 E CA 1.202 57.569 56.400 -0.056 0.000 0.811 504 E CB 0.003 29.682 29.700 -0.035 0.000 0.746 504 E HN 0.668 nan 8.360 nan 0.000 0.466 505 Q N -0.978 118.774 119.800 -0.081 0.000 2.123 505 Q HA -0.093 4.247 4.340 -0.001 0.000 0.199 505 Q C 2.092 178.042 176.000 -0.084 0.000 0.966 505 Q CA 1.250 57.008 55.803 -0.075 0.000 0.845 505 Q CB 0.243 28.932 28.738 -0.081 0.000 0.907 505 Q HN 0.343 nan 8.270 nan 0.000 0.439 506 c N -1.707 116.830 118.600 -0.105 0.000 2.700 506 c HA 0.133 4.703 4.570 -0.001 0.000 0.297 506 c C 2.587 176.635 174.090 -0.070 0.000 1.293 506 c CA -0.665 55.608 56.329 -0.092 0.000 1.756 506 c CB -0.441 42.002 42.510 -0.111 0.000 2.210 506 c HN 0.672 nan 8.230 nan 0.000 0.553 507 C N 0.631 119.890 119.300 -0.068 0.000 2.611 507 C HA 0.017 4.476 4.460 -0.001 0.000 0.283 507 C C 2.918 177.884 174.990 -0.041 0.000 1.340 507 C CA 1.694 60.681 59.018 -0.052 0.000 1.716 507 C CB -1.119 26.590 27.740 -0.052 0.000 2.134 507 C HN 0.578 nan 8.230 nan 0.000 0.526 508 T N 1.589 116.119 114.554 -0.040 0.000 2.622 508 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 508 T C 1.082 175.766 174.700 -0.027 0.000 1.047 508 T CA 1.898 63.980 62.100 -0.030 0.000 1.159 508 T CB -0.442 68.409 68.868 -0.028 0.000 0.863 508 T HN 0.808 nan 8.240 nan 0.000 0.422 509 S N 0.361 116.042 115.700 -0.031 0.000 2.667 509 S HA 0.644 5.113 4.470 -0.001 0.000 0.292 509 S C -0.357 174.223 174.600 -0.034 0.000 1.108 509 S CA -1.025 57.159 58.200 -0.027 0.000 0.992 509 S CB 0.788 63.974 63.200 -0.024 0.000 1.269 509 S HN 0.138 nan 8.310 nan 0.000 0.528 510 I N 1.462 122.013 120.570 -0.032 0.000 2.441 510 I HA 0.450 4.620 4.170 -0.001 0.000 0.295 510 I C 0.275 176.362 176.117 -0.050 0.000 0.994 510 I CA -0.500 60.779 61.300 -0.036 0.000 1.144 510 I CB 0.980 38.965 38.000 -0.024 0.000 1.314 510 I HN 1.058 nan 8.210 nan 0.000 0.445 511 c N 3.588 122.147 118.600 -0.069 0.000 2.822 511 c HA 0.911 5.481 4.570 -0.001 0.000 0.341 511 c C 0.501 174.522 174.090 -0.115 0.000 1.301 511 c CA -0.535 55.729 56.329 -0.109 0.000 1.706 511 c CB 1.288 43.719 42.510 -0.131 0.000 2.178 511 c HN 0.850 nan 8.230 nan 0.000 0.481 512 S N 0.260 115.840 115.700 -0.200 0.000 2.739 512 S HA 0.554 5.024 4.470 -0.001 0.000 0.306 512 S C 0.662 175.162 174.600 -0.166 0.000 1.115 512 S CA -0.863 57.245 58.200 -0.154 0.000 0.985 512 S CB 0.769 63.893 63.200 -0.127 0.000 1.133 512 S HN 0.822 nan 8.310 nan 0.000 0.541 513 L N 0.162 121.362 121.223 -0.038 0.000 2.079 513 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 513 L C 2.615 179.501 176.870 0.027 0.000 1.081 513 L CA 1.885 56.729 54.840 0.006 0.000 0.752 513 L CB -0.780 41.313 42.059 0.057 0.000 0.896 513 L HN 0.956 nan 8.230 nan 0.000 0.433 514 Y N -0.596 119.720 120.300 0.027 0.000 2.421 514 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 514 Y C 2.322 178.253 175.900 0.051 0.000 1.136 514 Y CA 0.628 58.747 58.100 0.032 0.000 1.255 514 Y CB -0.841 37.633 38.460 0.023 0.000 0.991 514 Y HN 0.174 nan 8.280 nan 0.000 0.552 515 Q N 0.604 120.113 119.800 -0.485 0.000 2.172 515 Q HA -0.034 4.306 4.340 -0.001 0.000 0.200 515 Q C 2.225 178.229 176.000 0.008 0.000 0.964 515 Q CA 1.382 57.020 55.803 -0.277 0.000 0.855 515 Q CB -0.082 28.432 28.738 -0.373 0.000 0.918 515 Q HN 0.572 nan 8.270 nan 0.000 0.444 516 L N 0.639 121.852 121.223 -0.017 0.000 2.056 516 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 516 L C 2.347 179.288 176.870 0.117 0.000 1.078 516 L CA 1.017 55.885 54.840 0.048 0.000 0.749 516 L CB -0.320 41.741 42.059 0.003 0.000 0.901 516 L HN 0.238 nan 8.230 nan 0.000 0.433 517 E N 0.163 120.417 120.200 0.091 0.000 2.267 517 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 517 E C 1.666 178.319 176.600 0.089 0.000 0.998 517 E CA 0.623 57.078 56.400 0.091 0.000 0.830 517 E CB -0.010 29.747 29.700 0.094 0.000 0.751 517 E HN 0.450 nan 8.360 nan 0.000 0.491 518 N N -0.315 118.451 118.700 0.109 0.000 2.453 518 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 518 N C 0.543 175.967 175.510 -0.142 0.000 1.041 518 N CA 0.857 53.915 53.050 0.014 0.000 0.900 518 N CB 0.042 38.549 38.487 0.033 0.000 0.961 518 N HN 0.272 nan 8.380 nan 0.000 0.443 519 Y N -0.458 119.843 120.300 0.002 0.000 2.555 519 Y HA 0.237 4.787 4.550 -0.000 0.000 0.259 519 Y C 0.698 176.599 175.900 0.001 0.000 1.179 519 Y CA -0.707 57.392 58.100 -0.001 0.000 1.230 519 Y CB 0.107 38.561 38.460 -0.009 0.000 1.146 519 Y HN -0.108 nan 8.280 nan 0.000 0.526 520 C N 1.334 120.684 119.300 0.083 0.000 2.604 520 C HA 0.115 4.574 4.460 -0.001 0.000 0.396 520 C C 1.086 176.089 174.990 0.021 0.000 1.282 520 C CA -0.744 58.306 59.018 0.055 0.000 2.292 520 C CB -0.221 27.545 27.740 0.043 0.000 2.633 520 C HN 0.539 nan 8.230 nan 0.000 0.620 521 N N 0.000 118.713 118.700 0.022 0.000 1.763 521 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 521 N CA 0.000 53.055 53.050 0.009 0.000 0.885 521 N CB 0.000 38.495 38.487 0.013 0.000 1.341 521 N HN 0.000 nan 8.380 nan 0.000 0.667