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 1mpj_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.123 176.094 0.048 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.840 31.823 0.028 0.000 1.184 3 N N 3.099 121.836 118.700 0.061 0.000 2.483 3 N HA 0.360 5.067 4.740 -0.055 0.000 0.267 3 N C 0.971 176.541 175.510 0.101 0.000 0.998 3 N CA 0.166 53.266 53.050 0.083 0.000 0.918 3 N CB 2.408 40.949 38.487 0.090 0.000 1.215 3 N HN 0.818 nan 8.380 nan 0.000 0.500 4 Q N 2.261 122.130 119.800 0.116 0.000 2.224 4 Q HA -0.169 4.138 4.340 -0.055 0.000 0.203 4 Q C 0.964 177.066 176.000 0.169 0.000 0.970 4 Q CA 1.594 57.478 55.803 0.134 0.000 0.865 4 Q CB -0.249 28.567 28.738 0.129 0.000 0.922 4 Q HN 0.703 nan 8.270 nan 0.000 0.445 5 H N 0.582 119.694 119.070 0.071 0.000 2.307 5 H HA 0.075 4.607 4.556 -0.041 0.000 0.303 5 H C 1.720 177.073 175.328 0.041 0.000 1.073 5 H CA 1.789 57.870 56.048 0.056 0.000 1.338 5 H CB -0.066 29.720 29.762 0.041 0.000 1.389 5 H HN 0.237 nan 8.280 nan 0.000 0.503 6 L N -0.815 120.388 121.223 -0.032 0.000 2.056 6 L HA -0.183 4.124 4.340 -0.055 0.000 0.207 6 L C 2.903 179.800 176.870 0.045 0.000 1.078 6 L CA 1.202 56.011 54.840 -0.053 0.000 0.749 6 L CB -0.672 41.416 42.059 0.048 0.000 0.901 6 L HN 0.477 nan 8.230 nan 0.000 0.433 7 C N 0.620 119.980 119.300 0.101 0.000 2.436 7 C HA -0.113 4.314 4.460 -0.055 0.000 0.277 7 C C 2.931 177.988 174.990 0.111 0.000 1.241 7 C CA 0.973 60.076 59.018 0.142 0.000 1.721 7 C CB -1.225 26.576 27.740 0.101 0.000 2.043 7 C HN 0.650 nan 8.230 nan 0.000 0.472 8 G N 0.155 109.000 108.800 0.073 0.000 2.513 8 G HA2 -0.362 3.565 3.960 -0.055 0.000 0.219 8 G HA3 -0.362 3.565 3.960 -0.055 0.000 0.219 8 G C 1.917 176.735 174.900 -0.137 0.000 1.160 8 G CA 1.865 46.995 45.100 0.051 0.000 0.767 8 G HN 0.811 nan 8.290 nan 0.000 0.571 9 S N -0.467 115.102 115.700 -0.217 0.000 2.423 9 S HA -0.131 4.306 4.470 -0.055 0.000 0.231 9 S C 2.075 176.508 174.600 -0.277 0.000 1.014 9 S CA 1.491 59.511 58.200 -0.300 0.000 0.965 9 S CB -0.587 62.390 63.200 -0.373 0.000 0.785 9 S HN 0.557 nan 8.310 nan 0.000 0.495 10 H N 1.231 120.246 119.070 -0.092 0.000 2.395 10 H HA 0.173 4.706 4.556 -0.038 0.000 0.299 10 H C 2.142 177.438 175.328 -0.053 0.000 1.070 10 H CA 1.489 57.501 56.048 -0.059 0.000 1.356 10 H CB -0.262 29.477 29.762 -0.039 0.000 1.401 10 H HN 0.402 nan 8.280 nan 0.000 0.524 11 L N 0.721 121.987 121.223 0.072 0.000 2.027 11 L HA -0.132 4.175 4.340 -0.055 0.000 0.206 11 L C 2.799 179.634 176.870 -0.058 0.000 1.074 11 L CA 1.092 55.953 54.840 0.035 0.000 0.745 11 L CB -0.495 41.638 42.059 0.123 0.000 0.898 11 L HN 0.141 nan 8.230 nan 0.000 0.433 12 V N -2.729 117.100 119.914 -0.141 0.000 2.594 12 V HA -0.238 3.849 4.120 -0.055 0.000 0.253 12 V C 2.125 178.203 176.094 -0.025 0.000 1.069 12 V CA 1.883 64.107 62.300 -0.126 0.000 1.082 12 V CB -0.634 31.081 31.823 -0.180 0.000 0.680 12 V HN 0.492 nan 8.190 nan 0.000 0.469 13 E N 0.823 121.005 120.200 -0.029 0.000 2.107 13 E HA -0.028 4.289 4.350 -0.055 0.000 0.191 13 E C 2.230 178.882 176.600 0.086 0.000 0.982 13 E CA 1.151 57.574 56.400 0.040 0.000 0.809 13 E CB -0.290 29.406 29.700 -0.006 0.000 0.756 13 E HN 0.695 nan 8.360 nan 0.000 0.459 14 A N 0.646 123.474 122.820 0.014 0.000 1.968 14 A HA -0.067 4.220 4.320 -0.055 0.000 0.217 14 A C 2.093 179.617 177.584 -0.100 0.000 1.169 14 A CA 0.665 52.694 52.037 -0.013 0.000 0.638 14 A CB -0.413 18.579 19.000 -0.013 0.000 0.812 14 A HN 0.265 nan 8.150 nan 0.000 0.446 15 L N -1.825 119.251 121.223 -0.245 0.000 2.109 15 L HA -0.155 4.152 4.340 -0.055 0.000 0.207 15 L C 2.572 179.179 176.870 -0.437 0.000 1.086 15 L CA 1.601 56.124 54.840 -0.528 0.000 0.760 15 L CB -0.593 40.778 42.059 -1.147 0.000 0.910 15 L HN 0.666 nan 8.230 nan 0.000 0.437 16 Y N 0.778 120.925 120.300 -0.254 0.000 2.224 16 Y HA -0.224 4.300 4.550 -0.043 0.000 0.289 16 Y C 2.185 178.102 175.900 0.029 0.000 1.146 16 Y CA 1.488 59.639 58.100 0.086 0.000 1.182 16 Y CB -0.137 38.417 38.460 0.156 0.000 0.983 16 Y HN 0.013 nan 8.280 nan 0.000 0.524 17 L N -1.211 119.875 121.223 -0.228 0.000 2.095 17 L HA -0.125 4.182 4.340 -0.055 0.000 0.204 17 L C 2.349 179.102 176.870 -0.195 0.000 1.080 17 L CA 0.726 55.416 54.840 -0.251 0.000 0.759 17 L CB -0.593 41.441 42.059 -0.042 0.000 0.914 17 L HN 0.094 nan 8.230 nan 0.000 0.439 18 V N -1.111 118.718 119.914 -0.141 0.000 2.323 18 V HA -0.249 3.838 4.120 -0.055 0.000 0.244 18 V C 2.409 178.450 176.094 -0.090 0.000 1.041 18 V CA 1.702 63.943 62.300 -0.099 0.000 1.025 18 V CB -0.192 31.580 31.823 -0.085 0.000 0.656 18 V HN 0.546 nan 8.190 nan 0.000 0.451 19 C N -0.481 118.762 119.300 -0.095 0.000 2.467 19 C HA 0.381 4.808 4.460 -0.055 0.000 0.279 19 C C 2.081 177.048 174.990 -0.038 0.000 1.347 19 C CA 0.102 59.108 59.018 -0.019 0.000 1.748 19 C CB -1.193 26.602 27.740 0.092 0.000 1.977 19 C HN 0.809 nan 8.230 nan 0.000 0.501 20 G N 1.689 110.403 108.800 -0.144 0.000 2.622 20 G HA2 -0.329 3.598 3.960 -0.055 0.000 0.307 20 G HA3 -0.329 3.598 3.960 -0.055 0.000 0.307 20 G C 0.810 175.671 174.900 -0.066 0.000 1.226 20 G CA 0.809 45.796 45.100 -0.187 0.000 0.997 20 G HN 0.425 nan 8.290 nan 0.000 0.551 21 E N 0.624 120.805 120.200 -0.032 0.000 2.118 21 E HA -0.134 4.183 4.350 -0.055 0.000 0.195 21 E C 2.567 179.183 176.600 0.027 0.000 0.992 21 E CA 1.490 57.892 56.400 0.003 0.000 0.804 21 E CB -0.222 29.475 29.700 -0.005 0.000 0.741 21 E HN 0.607 nan 8.360 nan 0.000 0.458 22 R N 0.535 121.059 120.500 0.040 0.000 2.148 22 R HA 0.013 4.320 4.340 -0.055 0.000 0.227 22 R C 1.175 177.536 176.300 0.101 0.000 1.103 22 R CA 0.796 56.936 56.100 0.066 0.000 0.983 22 R CB -0.278 30.066 30.300 0.072 0.000 0.874 22 R HN 0.284 nan 8.270 nan 0.000 0.451 23 G N -0.215 108.664 108.800 0.131 0.000 2.750 23 G HA2 -0.233 3.694 3.960 -0.055 0.000 0.228 23 G HA3 -0.233 3.694 3.960 -0.055 0.000 0.228 23 G C -0.374 174.715 174.900 0.316 0.000 1.367 23 G CA -0.082 45.112 45.100 0.156 0.000 0.871 23 G HN 0.351 nan 8.290 nan 0.000 0.560 24 F N -3.710 116.280 119.950 0.066 0.000 2.773 24 F HA 0.783 5.273 4.527 -0.062 0.000 0.314 24 F C -1.353 174.497 175.800 0.084 0.000 1.160 24 F CA -2.362 55.732 58.000 0.157 0.000 0.920 24 F CB 0.655 39.743 39.000 0.147 0.000 1.323 24 F HN 0.574 nan 8.300 nan 0.000 0.457 25 F N 1.882 121.926 119.950 0.158 0.000 2.458 25 F HA 0.503 4.999 4.527 -0.053 0.000 0.336 25 F C -1.001 174.972 175.800 0.288 0.000 1.114 25 F CA -0.965 57.092 58.000 0.094 0.000 0.987 25 F CB 1.655 40.694 39.000 0.066 0.000 1.130 25 F HN 0.584 nan 8.300 nan 0.000 0.458 26 Y N 2.597 123.043 120.300 0.245 0.000 2.388 26 Y HA 0.485 5.012 4.550 -0.039 0.000 0.328 26 Y C -0.660 175.347 175.900 0.178 0.000 0.963 26 Y CA -0.734 57.532 58.100 0.276 0.000 1.240 26 Y CB 1.051 39.695 38.460 0.308 0.000 1.118 26 Y HN 0.573 nan 8.280 nan 0.000 0.484 27 T N 6.633 121.098 114.554 -0.148 0.000 2.842 27 T HA 0.340 4.657 4.350 -0.055 0.000 0.308 27 T C -2.926 171.580 174.700 -0.324 0.000 1.041 27 T CA -1.770 60.266 62.100 -0.108 0.000 0.964 27 T CB 1.003 69.871 68.868 -0.000 0.000 0.972 27 T HN 0.420 nan 8.240 nan 0.000 0.460 28 P HA 0.642 nan 4.420 nan 0.000 0.262 28 P C -0.212 177.081 177.300 -0.012 0.000 1.620 28 P CA -0.394 62.650 63.100 -0.095 0.000 1.089 28 P CB 0.085 31.917 31.700 0.221 0.000 1.601 29 K N 0.000 120.374 120.400 -0.043 0.000 2.780 29 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 29 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 29 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 29 K HN 0.000 nan 8.250 nan 0.000 0.543