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 1guj_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.001 39.000 0.001 0.000 1.145 2 V N 4.066 123.712 119.914 -0.447 0.000 2.720 2 V HA 0.038 4.143 4.120 -0.026 0.000 0.307 2 V C -0.335 175.745 176.094 -0.023 0.000 1.071 2 V CA 0.313 62.470 62.300 -0.239 0.000 1.199 2 V CB 0.357 31.971 31.823 -0.350 0.000 0.900 2 V HN 0.628 nan 8.190 nan 0.000 0.494 3 N N 5.347 124.034 118.700 -0.022 0.000 2.434 3 N HA 0.277 5.002 4.740 -0.026 0.000 0.272 3 N C 0.299 175.778 175.510 -0.051 0.000 1.040 3 N CA -0.257 52.804 53.050 0.019 0.000 0.956 3 N CB 1.642 40.160 38.487 0.052 0.000 1.108 3 N HN 0.696 nan 8.380 nan 0.000 0.481 4 Q N 1.496 121.209 119.800 -0.145 0.000 2.319 4 Q HA 0.091 4.415 4.340 -0.026 0.000 0.202 4 Q C -0.268 175.610 176.000 -0.203 0.000 0.896 4 Q CA 0.168 55.861 55.803 -0.183 0.000 0.942 4 Q CB 0.152 28.765 28.738 -0.208 0.000 1.083 4 Q HN 0.601 nan 8.270 nan 0.000 0.510 5 H N 0.564 119.640 119.070 0.011 0.000 2.629 5 H HA 0.263 4.803 4.556 -0.027 0.000 0.357 5 H C -0.005 175.335 175.328 0.021 0.000 1.121 5 H CA 0.098 56.158 56.048 0.021 0.000 1.406 5 H CB 1.008 30.789 29.762 0.031 0.000 1.456 5 H HN 0.011 nan 8.280 nan 0.000 0.579 6 L N 3.287 124.603 121.223 0.155 0.000 2.316 6 L HA 0.312 4.636 4.340 -0.026 0.000 0.280 6 L C -0.545 176.407 176.870 0.138 0.000 1.006 6 L CA -0.344 54.567 54.840 0.119 0.000 0.836 6 L CB 0.939 43.041 42.059 0.071 0.000 1.221 6 L HN 0.483 nan 8.230 nan 0.000 0.418 7 C N 2.031 121.431 119.300 0.166 0.000 2.712 7 C HA 0.863 5.307 4.460 -0.026 0.000 0.308 7 C C 1.143 176.185 174.990 0.087 0.000 1.201 7 C CA -0.022 59.073 59.018 0.129 0.000 1.554 7 C CB 1.104 28.913 27.740 0.115 0.000 2.117 7 C HN 1.094 nan 8.230 nan 0.000 0.480 8 G N 2.703 111.544 108.800 0.069 0.000 2.611 8 G HA2 -0.341 3.603 3.960 -0.026 0.000 0.301 8 G HA3 -0.341 3.603 3.960 -0.026 0.000 0.301 8 G C 1.359 176.198 174.900 -0.102 0.000 1.233 8 G CA 1.343 46.448 45.100 0.009 0.000 0.993 8 G HN 1.673 nan 8.290 nan 0.000 0.553 9 S N -0.633 114.946 115.700 -0.202 0.000 2.400 9 S HA -0.193 4.262 4.470 -0.026 0.000 0.232 9 S C 1.849 176.311 174.600 -0.229 0.000 1.025 9 S CA 2.223 60.272 58.200 -0.252 0.000 0.993 9 S CB -0.552 62.476 63.200 -0.287 0.000 0.808 9 S HN 0.751 nan 8.310 nan 0.000 0.478 10 H N 0.775 119.816 119.070 -0.049 0.000 2.423 10 H HA 0.127 4.667 4.556 -0.026 0.000 0.297 10 H C 2.129 177.418 175.328 -0.064 0.000 1.075 10 H CA 1.305 57.327 56.048 -0.043 0.000 1.342 10 H CB -0.588 29.166 29.762 -0.014 0.000 1.395 10 H HN 0.376 nan 8.280 nan 0.000 0.530 11 L N 0.539 121.778 121.223 0.025 0.000 2.056 11 L HA -0.083 4.241 4.340 -0.026 0.000 0.207 11 L C 2.356 179.101 176.870 -0.207 0.000 1.078 11 L CA 0.990 55.803 54.840 -0.045 0.000 0.749 11 L CB -0.645 41.427 42.059 0.022 0.000 0.901 11 L HN -0.055 nan 8.230 nan 0.000 0.433 12 V N -0.190 119.527 119.914 -0.329 0.000 2.343 12 V HA -0.287 3.818 4.120 -0.026 0.000 0.247 12 V C 2.486 178.471 176.094 -0.182 0.000 1.051 12 V CA 2.008 64.071 62.300 -0.394 0.000 1.036 12 V CB -0.635 30.965 31.823 -0.371 0.000 0.654 12 V HN 0.502 nan 8.190 nan 0.000 0.451 13 E N 0.179 120.324 120.200 -0.091 0.000 2.110 13 E HA -0.176 4.159 4.350 -0.026 0.000 0.193 13 E C 2.340 178.959 176.600 0.033 0.000 0.988 13 E CA 1.211 57.617 56.400 0.010 0.000 0.804 13 E CB -0.317 29.400 29.700 0.028 0.000 0.745 13 E HN 0.613 nan 8.360 nan 0.000 0.458 14 A N 1.247 124.044 122.820 -0.038 0.000 1.877 14 A HA -0.172 4.132 4.320 -0.026 0.000 0.216 14 A C 2.194 179.694 177.584 -0.140 0.000 1.186 14 A CA 1.117 53.119 52.037 -0.058 0.000 0.620 14 A CB -0.650 18.317 19.000 -0.055 0.000 0.822 14 A HN 0.128 nan 8.150 nan 0.000 0.443 15 L N -2.110 118.924 121.223 -0.315 0.000 2.046 15 L HA -0.191 4.133 4.340 -0.026 0.000 0.208 15 L C 2.584 179.181 176.870 -0.455 0.000 1.077 15 L CA 1.751 56.230 54.840 -0.602 0.000 0.747 15 L CB -0.679 40.566 42.059 -1.357 0.000 0.896 15 L HN 0.611 nan 8.230 nan 0.000 0.432 16 Y N 0.546 120.658 120.300 -0.313 0.000 2.165 16 Y HA -0.317 4.217 4.550 -0.027 0.000 0.286 16 Y C 2.328 178.246 175.900 0.029 0.000 1.155 16 Y CA 1.848 59.993 58.100 0.075 0.000 1.164 16 Y CB -0.157 38.367 38.460 0.106 0.000 0.978 16 Y HN 0.076 nan 8.280 nan 0.000 0.513 17 L N 0.104 121.302 121.223 -0.042 0.000 2.023 17 L HA -0.080 4.244 4.340 -0.026 0.000 0.205 17 L C 2.565 179.360 176.870 -0.126 0.000 1.073 17 L CA 2.122 56.898 54.840 -0.107 0.000 0.745 17 L CB -1.233 40.833 42.059 0.012 0.000 0.900 17 L HN 0.290 nan 8.230 nan 0.000 0.435 18 V N -3.312 116.544 119.914 -0.096 0.000 2.548 18 V HA -0.171 3.934 4.120 -0.026 0.000 0.249 18 V C 2.186 178.241 176.094 -0.066 0.000 1.055 18 V CA 1.574 63.830 62.300 -0.074 0.000 1.065 18 V CB -1.345 30.442 31.823 -0.060 0.000 0.681 18 V HN 0.554 nan 8.190 nan 0.000 0.462 19 C N 0.933 120.193 119.300 -0.067 0.000 2.495 19 C HA 0.514 4.958 4.460 -0.026 0.000 0.275 19 C C 2.178 177.163 174.990 -0.008 0.000 1.392 19 C CA 0.135 59.155 59.018 0.004 0.000 1.766 19 C CB -1.418 26.390 27.740 0.113 0.000 1.933 19 C HN 1.036 nan 8.230 nan 0.000 0.519 20 G N 1.355 110.099 108.800 -0.093 0.000 2.614 20 G HA2 -0.311 3.634 3.960 -0.026 0.000 0.303 20 G HA3 -0.311 3.634 3.960 -0.026 0.000 0.303 20 G C 0.695 175.559 174.900 -0.060 0.000 1.270 20 G CA 0.711 45.732 45.100 -0.131 0.000 0.988 20 G HN 0.399 nan 8.290 nan 0.000 0.551 21 E N 1.035 121.212 120.200 -0.038 0.000 2.472 21 E HA -0.044 4.290 4.350 -0.026 0.000 0.200 21 E C 2.684 179.294 176.600 0.016 0.000 1.046 21 E CA 0.777 57.172 56.400 -0.009 0.000 0.871 21 E CB -0.090 29.605 29.700 -0.008 0.000 0.806 21 E HN 0.584 nan 8.360 nan 0.000 0.533 22 R N 0.144 120.662 120.500 0.030 0.000 2.148 22 R HA 0.030 4.355 4.340 -0.026 0.000 0.223 22 R C 1.344 177.692 176.300 0.081 0.000 1.088 22 R CA 0.655 56.785 56.100 0.051 0.000 0.985 22 R CB -0.202 30.132 30.300 0.057 0.000 0.880 22 R HN 0.147 nan 8.270 nan 0.000 0.451 23 G N 0.750 109.621 108.800 0.119 0.000 2.750 23 G HA2 -0.231 3.713 3.960 -0.026 0.000 0.228 23 G HA3 -0.231 3.713 3.960 -0.026 0.000 0.228 23 G C -0.343 174.741 174.900 0.307 0.000 1.367 23 G CA -0.073 45.118 45.100 0.152 0.000 0.871 23 G HN 0.378 nan 8.290 nan 0.000 0.560 24 F N -3.774 116.235 119.950 0.097 0.000 2.770 24 F HA 0.724 5.233 4.527 -0.030 0.000 0.313 24 F C -1.058 174.864 175.800 0.203 0.000 1.154 24 F CA -1.773 56.311 58.000 0.140 0.000 0.923 24 F CB 0.793 39.867 39.000 0.124 0.000 1.301 24 F HN 0.968 nan 8.300 nan 0.000 0.449 25 F N 2.464 122.562 119.950 0.247 0.000 2.422 25 F HA 0.759 5.288 4.527 0.003 0.000 0.333 25 F C -1.579 174.463 175.800 0.402 0.000 1.095 25 F CA -1.063 57.037 58.000 0.167 0.000 1.038 25 F CB 1.455 40.516 39.000 0.103 0.000 1.156 25 F HN 0.641 nan 8.300 nan 0.000 0.483 26 Y N 2.912 122.906 120.300 -0.510 0.000 2.513 26 Y HA 0.537 5.074 4.550 -0.021 0.000 0.340 26 Y C -1.472 174.145 175.900 -0.472 0.000 1.055 26 Y CA -0.594 57.377 58.100 -0.216 0.000 1.020 26 Y CB 2.149 40.690 38.460 0.135 0.000 1.301 26 Y HN 0.623 nan 8.280 nan 0.000 0.453 27 T N 7.540 121.581 114.554 -0.856 0.000 2.928 27 T HA 0.426 4.761 4.350 -0.026 0.000 0.296 27 T C -2.857 171.442 174.700 -0.669 0.000 1.000 27 T CA -1.122 60.647 62.100 -0.552 0.000 0.989 27 T CB 1.764 70.484 68.868 -0.247 0.000 1.005 27 T HN 0.453 nan 8.240 nan 0.000 0.442 28 P HA 0.418 nan 4.420 nan 0.000 0.276 28 P C 0.123 177.366 177.300 -0.095 0.000 1.252 28 P CA -0.632 62.382 63.100 -0.143 0.000 0.802 28 P CB 1.659 33.402 31.700 0.072 0.000 1.035 29 K N -0.558 119.813 120.400 -0.049 0.000 2.305 29 K HA 0.054 4.358 4.320 -0.026 0.000 0.199 29 K C 1.216 177.809 176.600 -0.011 0.000 1.047 29 K CA 0.920 57.190 56.287 -0.029 0.000 0.976 29 K CB -0.145 32.345 32.500 -0.017 0.000 0.765 29 K HN 0.651 nan 8.250 nan 0.000 0.474 30 T N 0.000 114.555 114.554 0.001 0.000 3.816 30 T HA 0.000 4.335 4.350 -0.026 0.000 0.228 30 T CA 0.000 62.104 62.100 0.006 0.000 1.349 30 T CB 0.000 68.874 68.868 0.010 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658