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 3e7z_1_A DATA FIRST_RESID 1 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 I N 0.398 120.892 120.570 -0.126 0.000 2.248 2 I HA -0.157 4.011 4.170 -0.004 0.000 0.248 2 I C 2.432 178.475 176.117 -0.124 0.000 1.107 2 I CA 1.656 62.809 61.300 -0.244 0.000 1.373 2 I CB -0.060 37.539 38.000 -0.668 0.000 1.055 2 I HN 0.202 nan 8.210 nan 0.000 0.418 3 V N 0.851 120.706 119.914 -0.098 0.000 2.358 3 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 3 V C 2.351 178.428 176.094 -0.028 0.000 1.047 3 V CA 1.889 64.153 62.300 -0.059 0.000 1.035 3 V CB -0.677 31.115 31.823 -0.051 0.000 0.658 3 V HN 0.406 nan 8.190 nan 0.000 0.452 4 E N -0.110 120.080 120.200 -0.016 0.000 2.077 4 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 4 E C 2.139 178.745 176.600 0.010 0.000 0.989 4 E CA 1.251 57.651 56.400 0.000 0.000 0.800 4 E CB -0.355 29.350 29.700 0.008 0.000 0.746 4 E HN 0.603 nan 8.360 nan 0.000 0.452 5 Q N -0.853 118.958 119.800 0.018 0.000 2.050 5 Q HA -0.100 4.238 4.340 -0.004 0.000 0.202 5 Q C 1.494 177.512 176.000 0.030 0.000 0.980 5 Q CA 2.012 57.839 55.803 0.041 0.000 0.840 5 Q CB -0.025 28.762 28.738 0.082 0.000 0.898 5 Q HN 0.355 nan 8.270 nan 0.000 0.424 6 c N -2.499 116.107 118.600 0.011 0.000 2.964 6 c HA 0.287 4.855 4.570 -0.004 0.000 0.358 6 c C 2.478 176.567 174.090 -0.002 0.000 1.289 6 c CA -0.463 55.871 56.329 0.008 0.000 1.856 6 c CB -0.510 42.001 42.510 0.001 0.000 2.488 6 c HN 0.744 nan 8.230 nan 0.000 0.604 7 C N 0.808 120.102 119.300 -0.010 0.000 2.543 7 C HA 0.038 4.495 4.460 -0.004 0.000 0.289 7 C C 2.867 177.854 174.990 -0.005 0.000 1.368 7 C CA 1.624 60.636 59.018 -0.011 0.000 1.778 7 C CB -1.060 26.669 27.740 -0.019 0.000 2.155 7 C HN 0.599 nan 8.230 nan 0.000 0.529 8 T N 1.174 115.726 114.554 -0.004 0.000 2.732 8 T HA 0.003 4.351 4.350 -0.004 0.000 0.261 8 T C 1.027 175.729 174.700 0.003 0.000 1.040 8 T CA 1.543 63.643 62.100 -0.001 0.000 1.145 8 T CB -0.362 68.506 68.868 -0.000 0.000 0.866 8 T HN 0.761 nan 8.240 nan 0.000 0.427 9 S N 1.267 116.971 115.700 0.007 0.000 2.748 9 S HA 0.674 5.142 4.470 -0.004 0.000 0.299 9 S C -0.022 174.585 174.600 0.013 0.000 1.119 9 S CA -1.199 57.008 58.200 0.011 0.000 0.997 9 S CB 0.663 63.872 63.200 0.014 0.000 1.223 9 S HN 0.483 nan 8.310 nan 0.000 0.541 10 I N -0.987 119.593 120.570 0.017 0.000 2.664 10 I HA 0.815 4.983 4.170 -0.004 0.000 0.308 10 I C -0.150 175.984 176.117 0.029 0.000 0.984 10 I CA -1.102 60.210 61.300 0.019 0.000 1.213 10 I CB 1.139 39.150 38.000 0.018 0.000 1.379 10 I HN 0.971 nan 8.210 nan 0.000 0.501 11 c N 1.604 120.224 118.600 0.033 0.000 3.171 11 c HA 0.850 5.418 4.570 -0.004 0.000 0.308 11 c C 0.205 174.325 174.090 0.049 0.000 1.334 11 c CA -0.395 55.963 56.329 0.049 0.000 1.473 11 c CB 1.081 43.628 42.510 0.062 0.000 1.866 11 c HN 1.051 nan 8.230 nan 0.000 0.465 12 S N 0.830 116.571 115.700 0.069 0.000 2.672 12 S HA 0.539 5.007 4.470 -0.004 0.000 0.276 12 S C 0.630 175.256 174.600 0.043 0.000 1.207 12 S CA -0.817 57.426 58.200 0.072 0.000 1.002 12 S CB 0.732 64.014 63.200 0.137 0.000 0.998 12 S HN 0.836 nan 8.310 nan 0.000 0.542 13 L N -0.010 121.191 121.223 -0.036 0.000 2.362 13 L HA -0.055 4.283 4.340 -0.004 0.000 0.219 13 L C 1.671 178.454 176.870 -0.144 0.000 1.134 13 L CA 1.088 55.856 54.840 -0.121 0.000 0.807 13 L CB -0.594 41.330 42.059 -0.225 0.000 0.927 13 L HN 0.732 nan 8.230 nan 0.000 0.447 14 Y N 0.061 120.373 120.300 0.020 0.000 2.337 14 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 14 Y C 2.708 178.612 175.900 0.007 0.000 1.123 14 Y CA 0.822 58.927 58.100 0.010 0.000 1.201 14 Y CB -0.301 38.161 38.460 0.002 0.000 1.011 14 Y HN 0.186 nan 8.280 nan 0.000 0.545 15 Q N -0.106 119.793 119.800 0.164 0.000 2.124 15 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 15 Q C 2.158 178.231 176.000 0.122 0.000 0.977 15 Q CA 1.405 57.275 55.803 0.111 0.000 0.850 15 Q CB -0.343 28.468 28.738 0.123 0.000 0.901 15 Q HN 0.488 nan 8.270 nan 0.000 0.429 16 L N 0.833 122.145 121.223 0.148 0.000 2.127 16 L HA -0.202 4.136 4.340 -0.004 0.000 0.211 16 L C 2.133 179.095 176.870 0.154 0.000 1.089 16 L CA 1.024 55.990 54.840 0.211 0.000 0.757 16 L CB -0.384 41.740 42.059 0.109 0.000 0.899 16 L HN 0.261 nan 8.230 nan 0.000 0.434 17 E N 0.244 120.483 120.200 0.066 0.000 2.265 17 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 17 E C 1.601 178.181 176.600 -0.034 0.000 0.996 17 E CA 0.931 57.351 56.400 0.034 0.000 0.832 17 E CB -0.252 29.483 29.700 0.058 0.000 0.756 17 E HN 0.650 nan 8.360 nan 0.000 0.491 18 N N -0.386 118.224 118.700 -0.149 0.000 2.443 18 N HA -0.148 4.590 4.740 -0.004 0.000 0.184 18 N C 0.624 175.852 175.510 -0.470 0.000 1.037 18 N CA 0.685 53.515 53.050 -0.366 0.000 0.896 18 N CB 0.050 38.192 38.487 -0.576 0.000 0.959 18 N HN 0.203 nan 8.380 nan 0.000 0.442 19 Y N -0.227 120.082 120.300 0.015 0.000 2.485 19 Y HA 0.289 4.836 4.550 -0.004 0.000 0.260 19 Y C 0.562 176.467 175.900 0.007 0.000 1.173 19 Y CA -1.030 57.075 58.100 0.009 0.000 1.252 19 Y CB -0.258 38.206 38.460 0.007 0.000 1.123 19 Y HN -0.018 nan 8.280 nan 0.000 0.524 20 C N 1.965 121.315 119.300 0.083 0.000 2.657 20 C HA 0.138 4.596 4.460 -0.004 0.000 0.404 20 C C 0.899 175.911 174.990 0.037 0.000 1.291 20 C CA -0.820 58.231 59.018 0.055 0.000 2.218 20 C CB -0.203 27.556 27.740 0.032 0.000 2.687 20 C HN 0.405 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.720 118.700 0.034 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 21 N CA 0.000 53.064 53.050 0.024 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667