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 1pid_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 I N 0.181 120.651 120.570 -0.168 0.000 2.163 2 I HA -0.123 4.046 4.170 -0.001 0.000 0.243 2 I C 2.546 178.507 176.117 -0.260 0.000 1.085 2 I CA 2.029 63.037 61.300 -0.487 0.000 1.347 2 I CB -0.075 37.548 38.000 -0.629 0.000 1.044 2 I HN 0.256 nan 8.210 nan 0.000 0.408 3 V N 0.606 120.431 119.914 -0.147 0.000 2.358 3 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 3 V C 2.449 178.505 176.094 -0.063 0.000 1.047 3 V CA 2.025 64.268 62.300 -0.095 0.000 1.035 3 V CB -0.831 30.954 31.823 -0.064 0.000 0.658 3 V HN 0.417 nan 8.190 nan 0.000 0.452 4 E N -0.080 120.094 120.200 -0.043 0.000 2.077 4 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 4 E C 2.165 178.759 176.600 -0.010 0.000 0.989 4 E CA 1.332 57.721 56.400 -0.017 0.000 0.800 4 E CB -0.346 29.353 29.700 -0.000 0.000 0.746 4 E HN 0.547 nan 8.360 nan 0.000 0.452 5 Q N -0.598 119.199 119.800 -0.007 0.000 2.137 5 Q HA -0.008 4.332 4.340 -0.001 0.000 0.198 5 Q C 1.605 177.606 176.000 0.001 0.000 0.960 5 Q CA 1.401 57.217 55.803 0.023 0.000 0.847 5 Q CB -0.205 28.592 28.738 0.097 0.000 0.915 5 Q HN 0.331 nan 8.270 nan 0.000 0.448 6 c N -1.685 116.886 118.600 -0.049 0.000 2.611 6 c HA 0.252 4.822 4.570 -0.001 0.000 0.282 6 c C 2.627 176.693 174.090 -0.040 0.000 1.321 6 c CA 0.001 56.303 56.329 -0.045 0.000 1.747 6 c CB -0.687 41.768 42.510 -0.092 0.000 2.124 6 c HN 0.759 nan 8.230 nan 0.000 0.531 7 C N 0.601 119.874 119.300 -0.044 0.000 2.543 7 C HA 0.397 4.856 4.460 -0.001 0.000 0.289 7 C C 3.001 177.978 174.990 -0.022 0.000 1.368 7 C CA 1.170 60.167 59.018 -0.034 0.000 1.778 7 C CB -1.211 26.505 27.740 -0.039 0.000 2.155 7 C HN 0.525 nan 8.230 nan 0.000 0.529 8 A N -0.196 122.613 122.820 -0.019 0.000 1.897 8 A HA 0.113 4.433 4.320 -0.001 0.000 0.215 8 A C 1.879 179.460 177.584 -0.006 0.000 1.181 8 A CA 1.948 53.978 52.037 -0.011 0.000 0.620 8 A CB -0.763 18.231 19.000 -0.009 0.000 0.821 8 A HN 0.588 nan 8.150 nan 0.000 0.443 9 S N -2.311 113.387 115.700 -0.003 0.000 2.618 9 S HA 0.602 5.071 4.470 -0.001 0.000 0.284 9 S C -0.494 174.108 174.600 0.003 0.000 1.102 9 S CA -0.222 57.980 58.200 0.004 0.000 0.984 9 S CB 0.880 64.087 63.200 0.013 0.000 1.280 9 S HN 0.292 nan 8.310 nan 0.000 0.525 10 V N 1.004 120.924 119.914 0.010 0.000 2.680 10 V HA 0.592 4.711 4.120 -0.001 0.000 0.309 10 V C -0.427 175.681 176.094 0.024 0.000 1.052 10 V CA -0.753 61.553 62.300 0.010 0.000 0.908 10 V CB 0.785 32.612 31.823 0.008 0.000 1.001 10 V HN 1.063 nan 8.190 nan 0.000 0.431 11 c N 2.435 121.049 118.600 0.023 0.000 2.547 11 c HA 0.885 5.454 4.570 -0.001 0.000 0.313 11 c C 0.502 174.606 174.090 0.025 0.000 1.191 11 c CA -0.659 55.698 56.329 0.047 0.000 1.474 11 c CB 0.665 43.224 42.510 0.083 0.000 2.081 11 c HN 0.993 nan 8.230 nan 0.000 0.476 12 S N 2.937 118.653 115.700 0.028 0.000 2.634 12 S HA 0.336 4.805 4.470 -0.001 0.000 0.261 12 S C 0.900 175.469 174.600 -0.052 0.000 1.271 12 S CA -0.221 57.968 58.200 -0.019 0.000 0.985 12 S CB 0.563 63.763 63.200 -0.000 0.000 0.968 12 S HN 1.421 nan 8.310 nan 0.000 0.568 13 L N 0.627 121.743 121.223 -0.179 0.000 2.042 13 L HA -0.008 4.332 4.340 -0.001 0.000 0.210 13 L C 2.029 178.808 176.870 -0.151 0.000 1.076 13 L CA 1.864 56.572 54.840 -0.220 0.000 0.749 13 L CB -1.467 40.365 42.059 -0.379 0.000 0.893 13 L HN 0.802 nan 8.230 nan 0.000 0.432 14 Y N -0.194 120.122 120.300 0.027 0.000 2.293 14 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 14 Y C 2.698 178.613 175.900 0.025 0.000 1.137 14 Y CA 1.272 59.384 58.100 0.020 0.000 1.202 14 Y CB -0.911 37.555 38.460 0.010 0.000 0.990 14 Y HN 0.353 nan 8.280 nan 0.000 0.537 15 Q N -0.662 119.232 119.800 0.157 0.000 2.167 15 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 15 Q C 2.194 178.298 176.000 0.173 0.000 0.970 15 Q CA 1.051 56.928 55.803 0.124 0.000 0.855 15 Q CB -0.349 28.464 28.738 0.125 0.000 0.911 15 Q HN 0.385 nan 8.270 nan 0.000 0.438 16 L N 1.296 122.628 121.223 0.181 0.000 2.042 16 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 16 L C 2.093 179.104 176.870 0.234 0.000 1.076 16 L CA 1.832 56.817 54.840 0.242 0.000 0.749 16 L CB -0.336 41.786 42.059 0.104 0.000 0.893 16 L HN 0.208 nan 8.230 nan 0.000 0.432 17 E N -0.888 119.395 120.200 0.139 0.000 2.265 17 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 17 E C 1.495 178.125 176.600 0.050 0.000 0.996 17 E CA 0.852 57.313 56.400 0.101 0.000 0.832 17 E CB 0.004 29.770 29.700 0.109 0.000 0.756 17 E HN 0.558 nan 8.360 nan 0.000 0.491 18 N N -0.263 118.425 118.700 -0.020 0.000 2.520 18 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 18 N C 0.566 175.885 175.510 -0.319 0.000 1.068 18 N CA 0.798 53.739 53.050 -0.182 0.000 0.911 18 N CB -0.097 38.212 38.487 -0.297 0.000 0.961 18 N HN 0.343 nan 8.380 nan 0.000 0.446 19 Y N -0.219 120.092 120.300 0.019 0.000 2.490 19 Y HA 0.167 4.717 4.550 -0.000 0.000 0.281 19 Y C 1.047 176.954 175.900 0.012 0.000 1.174 19 Y CA -0.543 57.565 58.100 0.013 0.000 1.295 19 Y CB -0.028 38.438 38.460 0.010 0.000 1.062 19 Y HN -0.088 nan 8.280 nan 0.000 0.522 20 C N 1.459 120.818 119.300 0.099 0.000 2.534 20 C HA 0.163 4.622 4.460 -0.001 0.000 0.385 20 C C 0.912 175.925 174.990 0.037 0.000 1.264 20 C CA -1.172 57.887 59.018 0.069 0.000 2.342 20 C CB -0.052 27.720 27.740 0.053 0.000 2.564 20 C HN 0.369 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.721 118.700 0.034 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.499 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667