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 1qj0_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQYLCGSHL 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 0.000 176.122 176.094 0.047 0.000 1.182 2 V CA 0.000 62.320 62.300 0.033 0.000 1.235 2 V CB 0.000 31.838 31.823 0.024 0.000 1.184 3 N N 0.800 119.532 118.700 0.054 0.000 2.816 3 N HA 0.345 5.021 4.740 -0.106 0.000 0.236 3 N C 0.559 176.129 175.510 0.100 0.000 1.076 3 N CA 0.002 53.101 53.050 0.081 0.000 0.902 3 N CB 1.587 40.124 38.487 0.083 0.000 1.149 3 N HN 0.559 nan 8.380 nan 0.000 0.506 4 Q N 0.792 120.661 119.800 0.115 0.000 2.084 4 Q HA -0.192 4.084 4.340 -0.106 0.000 0.202 4 Q C 1.040 177.134 176.000 0.157 0.000 0.978 4 Q CA 1.449 57.328 55.803 0.126 0.000 0.844 4 Q CB -0.096 28.720 28.738 0.130 0.000 0.898 4 Q HN 0.715 nan 8.270 nan 0.000 0.426 5 Y N 1.272 121.614 120.300 0.070 0.000 2.128 5 Y HA -0.256 4.241 4.550 -0.088 0.000 0.284 5 Y C 1.682 177.619 175.900 0.062 0.000 1.154 5 Y CA 1.524 59.663 58.100 0.066 0.000 1.149 5 Y CB -0.277 38.212 38.460 0.050 0.000 0.976 5 Y HN 0.006 nan 8.280 nan 0.000 0.505 6 L N -0.832 120.277 121.223 -0.191 0.000 2.027 6 L HA -0.229 4.048 4.340 -0.106 0.000 0.206 6 L C 2.910 179.779 176.870 -0.002 0.000 1.074 6 L CA 1.380 56.114 54.840 -0.177 0.000 0.745 6 L CB -1.183 40.879 42.059 0.004 0.000 0.898 6 L HN 0.470 nan 8.230 nan 0.000 0.433 7 C N 0.739 120.057 119.300 0.029 0.000 2.413 7 C HA -0.108 4.288 4.460 -0.106 0.000 0.276 7 C C 2.916 177.931 174.990 0.041 0.000 1.248 7 C CA 0.947 59.996 59.018 0.050 0.000 1.742 7 C CB -1.279 26.485 27.740 0.039 0.000 2.017 7 C HN 0.645 nan 8.230 nan 0.000 0.481 8 G N -0.549 108.255 108.800 0.006 0.000 2.446 8 G HA2 -0.270 3.626 3.960 -0.106 0.000 0.217 8 G HA3 -0.270 3.626 3.960 -0.106 0.000 0.217 8 G C 1.943 176.725 174.900 -0.197 0.000 1.168 8 G CA 1.303 46.380 45.100 -0.039 0.000 0.771 8 G HN 0.627 nan 8.290 nan 0.000 0.551 9 S N -0.282 115.283 115.700 -0.226 0.000 2.383 9 S HA -0.167 4.240 4.470 -0.106 0.000 0.229 9 S C 2.151 176.565 174.600 -0.310 0.000 1.030 9 S CA 1.579 59.596 58.200 -0.305 0.000 1.002 9 S CB -0.498 62.450 63.200 -0.422 0.000 0.829 9 S HN 0.599 nan 8.310 nan 0.000 0.467 10 H N 0.899 119.874 119.070 -0.159 0.000 2.363 10 H HA 0.071 4.596 4.556 -0.051 0.000 0.301 10 H C 2.245 177.497 175.328 -0.128 0.000 1.074 10 H CA 1.459 57.434 56.048 -0.121 0.000 1.354 10 H CB -0.385 29.321 29.762 -0.092 0.000 1.397 10 H HN 0.378 nan 8.280 nan 0.000 0.516 11 L N 0.195 121.404 121.223 -0.022 0.000 1.971 11 L HA -0.194 4.082 4.340 -0.106 0.000 0.215 11 L C 2.744 179.492 176.870 -0.202 0.000 1.072 11 L CA 1.076 55.860 54.840 -0.092 0.000 0.758 11 L CB -0.677 41.341 42.059 -0.067 0.000 0.889 11 L HN 0.060 nan 8.230 nan 0.000 0.433 12 V N -0.046 119.691 119.914 -0.294 0.000 2.287 12 V HA -0.288 3.768 4.120 -0.106 0.000 0.248 12 V C 2.433 178.417 176.094 -0.183 0.000 1.053 12 V CA 1.928 64.040 62.300 -0.314 0.000 1.027 12 V CB -0.554 31.076 31.823 -0.322 0.000 0.646 12 V HN 0.474 nan 8.190 nan 0.000 0.447 13 E N 0.369 120.489 120.200 -0.133 0.000 2.070 13 E HA -0.261 4.025 4.350 -0.106 0.000 0.197 13 E C 2.299 178.894 176.600 -0.009 0.000 1.004 13 E CA 1.488 57.854 56.400 -0.056 0.000 0.805 13 E CB -0.396 29.258 29.700 -0.078 0.000 0.744 13 E HN 0.618 nan 8.360 nan 0.000 0.451 14 A N 1.090 123.876 122.820 -0.057 0.000 1.972 14 A HA -0.131 4.125 4.320 -0.106 0.000 0.219 14 A C 2.183 179.688 177.584 -0.132 0.000 1.169 14 A CA 0.956 52.958 52.037 -0.059 0.000 0.635 14 A CB -0.522 18.448 19.000 -0.050 0.000 0.810 14 A HN 0.133 nan 8.150 nan 0.000 0.446 15 L N -1.927 119.122 121.223 -0.290 0.000 2.141 15 L HA -0.164 4.112 4.340 -0.106 0.000 0.209 15 L C 2.537 179.179 176.870 -0.380 0.000 1.094 15 L CA 1.510 56.059 54.840 -0.486 0.000 0.763 15 L CB -0.567 40.830 42.059 -1.104 0.000 0.908 15 L HN 0.667 nan 8.230 nan 0.000 0.437 16 Y N 0.449 120.560 120.300 -0.314 0.000 2.274 16 Y HA -0.199 4.298 4.550 -0.088 0.000 0.290 16 Y C 2.145 178.047 175.900 0.003 0.000 1.145 16 Y CA 1.327 59.429 58.100 0.004 0.000 1.203 16 Y CB -0.016 38.485 38.460 0.067 0.000 0.984 16 Y HN 0.024 nan 8.280 nan 0.000 0.533 17 L N -0.540 120.605 121.223 -0.129 0.000 2.049 17 L HA -0.108 4.169 4.340 -0.106 0.000 0.203 17 L C 2.662 179.422 176.870 -0.183 0.000 1.074 17 L CA 1.257 55.980 54.840 -0.195 0.000 0.749 17 L CB -0.771 41.282 42.059 -0.009 0.000 0.907 17 L HN 0.323 nan 8.230 nan 0.000 0.439 18 V N -3.153 116.689 119.914 -0.120 0.000 2.591 18 V HA -0.168 3.888 4.120 -0.106 0.000 0.249 18 V C 2.151 178.198 176.094 -0.079 0.000 1.053 18 V CA 1.293 63.540 62.300 -0.088 0.000 1.068 18 V CB -0.440 31.343 31.823 -0.066 0.000 0.689 18 V HN 0.516 nan 8.190 nan 0.000 0.462 19 C N 1.095 120.350 119.300 -0.074 0.000 2.468 19 C HA 0.457 4.854 4.460 -0.106 0.000 0.277 19 C C 2.347 177.323 174.990 -0.024 0.000 1.400 19 C CA 0.150 59.172 59.018 0.005 0.000 1.770 19 C CB -1.531 26.290 27.740 0.134 0.000 1.905 19 C HN 1.019 nan 8.230 nan 0.000 0.519 20 G N 1.791 110.508 108.800 -0.139 0.000 2.685 20 G HA2 -0.395 3.501 3.960 -0.106 0.000 0.329 20 G HA3 -0.395 3.501 3.960 -0.106 0.000 0.329 20 G C 0.632 175.499 174.900 -0.055 0.000 1.271 20 G CA 1.278 46.280 45.100 -0.164 0.000 1.003 20 G HN 0.444 nan 8.290 nan 0.000 0.549 21 E N 0.815 120.999 120.200 -0.027 0.000 2.204 21 E HA 0.052 4.338 4.350 -0.106 0.000 0.194 21 E C 2.657 179.275 176.600 0.029 0.000 0.989 21 E CA 1.313 57.715 56.400 0.003 0.000 0.824 21 E CB -0.166 29.537 29.700 0.004 0.000 0.756 21 E HN 0.601 nan 8.360 nan 0.000 0.477 22 R N 0.406 120.931 120.500 0.041 0.000 2.148 22 R HA 0.082 4.358 4.340 -0.106 0.000 0.227 22 R C 1.230 177.596 176.300 0.109 0.000 1.103 22 R CA 0.568 56.710 56.100 0.071 0.000 0.983 22 R CB -0.608 29.734 30.300 0.069 0.000 0.874 22 R HN 0.202 nan 8.270 nan 0.000 0.451 23 G N 0.985 109.869 108.800 0.140 0.000 2.791 23 G HA2 -0.273 3.623 3.960 -0.106 0.000 0.256 23 G HA3 -0.273 3.623 3.960 -0.106 0.000 0.256 23 G C -0.199 174.890 174.900 0.315 0.000 1.380 23 G CA 0.207 45.408 45.100 0.168 0.000 0.904 23 G HN 0.374 nan 8.290 nan 0.000 0.563 24 F N -3.769 116.246 119.950 0.108 0.000 2.745 24 F HA 0.840 5.300 4.527 -0.110 0.000 0.316 24 F C -0.985 174.932 175.800 0.195 0.000 1.155 24 F CA -2.359 55.765 58.000 0.207 0.000 0.937 24 F CB 0.745 39.842 39.000 0.162 0.000 1.361 24 F HN 0.480 nan 8.300 nan 0.000 0.472 25 F N 1.225 121.291 119.950 0.192 0.000 2.450 25 F HA 0.510 4.975 4.527 -0.104 0.000 0.332 25 F C -0.905 175.098 175.800 0.337 0.000 1.093 25 F CA -0.985 57.087 58.000 0.119 0.000 1.003 25 F CB 1.648 40.694 39.000 0.077 0.000 1.151 25 F HN 0.538 nan 8.300 nan 0.000 0.474 26 Y N 2.299 122.735 120.300 0.227 0.000 2.338 26 Y HA 0.494 4.991 4.550 -0.089 0.000 0.328 26 Y C -0.593 175.412 175.900 0.175 0.000 0.965 26 Y CA -1.097 57.161 58.100 0.264 0.000 1.208 26 Y CB 1.176 39.813 38.460 0.296 0.000 1.132 26 Y HN 0.579 nan 8.280 nan 0.000 0.469 27 T N 5.327 119.621 114.554 -0.433 0.000 2.892 27 T HA 0.341 4.628 4.350 -0.106 0.000 0.311 27 T C -2.400 172.003 174.700 -0.494 0.000 1.033 27 T CA -1.994 59.893 62.100 -0.355 0.000 0.991 27 T CB 1.616 70.429 68.868 -0.092 0.000 0.981 27 T HN 0.460 nan 8.240 nan 0.000 0.457 28 P HA -0.035 nan 4.420 nan 0.000 0.233 28 P C 0.683 177.912 177.300 -0.119 0.000 1.167 28 P CA 0.381 63.309 63.100 -0.287 0.000 0.770 28 P CB -0.032 31.595 31.700 -0.122 0.000 0.837 29 K N 0.000 120.344 120.400 -0.094 0.000 2.780 29 K HA 0.000 4.256 4.320 -0.106 0.000 0.191 29 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 29 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 29 K HN 0.000 nan 8.250 nan 0.000 0.543