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 3a0b_1_I DATA FIRST_RESID 1 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N -0.043 120.131 120.200 -0.043 0.000 2.233 2 E HA -0.275 4.075 4.350 0.000 0.000 0.210 2 E C 0.914 177.466 176.600 -0.079 0.000 1.046 2 E CA 2.524 58.885 56.400 -0.066 0.000 0.844 2 E CB -0.063 29.604 29.700 -0.054 0.000 0.741 2 E HN 0.730 nan 8.360 nan 0.000 0.465 3 T N 1.096 115.617 114.554 -0.055 0.000 2.759 3 T HA -0.186 4.164 4.350 0.000 0.000 0.269 3 T C 1.707 176.375 174.700 -0.054 0.000 1.042 3 T CA 1.203 63.273 62.100 -0.050 0.000 1.140 3 T CB -0.262 68.587 68.868 -0.032 0.000 0.864 3 T HN 0.165 nan 8.240 nan 0.000 0.455 4 L N 1.621 122.816 121.223 -0.046 0.000 2.056 4 L HA 0.097 4.437 4.340 0.000 0.000 0.207 4 L C 2.205 179.039 176.870 -0.059 0.000 1.078 4 L CA 1.745 56.564 54.840 -0.035 0.000 0.749 4 L CB -0.869 41.179 42.059 -0.020 0.000 0.901 4 L HN 0.097 nan 8.230 nan 0.000 0.433 5 K N 0.242 120.574 120.400 -0.113 0.000 1.998 5 K HA -0.271 4.049 4.320 0.000 0.000 0.228 5 K C 2.151 178.560 176.600 -0.318 0.000 1.053 5 K CA 3.184 59.326 56.287 -0.240 0.000 0.988 5 K CB -0.537 31.749 32.500 -0.357 0.000 0.735 5 K HN 0.529 nan 8.250 nan 0.000 0.448 6 I N 0.772 121.147 120.570 -0.326 0.000 2.113 6 I HA -0.313 3.857 4.170 0.000 0.000 0.242 6 I C 2.498 178.602 176.117 -0.021 0.000 1.064 6 I CA 2.610 63.788 61.300 -0.203 0.000 1.320 6 I CB -2.607 35.318 38.000 -0.125 0.000 1.028 6 I HN 0.528 nan 8.210 nan 0.000 0.406 7 T N 0.878 115.424 114.554 -0.013 0.000 2.653 7 T HA -0.190 4.160 4.350 0.000 0.000 0.268 7 T C 2.012 176.765 174.700 0.089 0.000 1.035 7 T CA 2.578 64.699 62.100 0.035 0.000 1.154 7 T CB -1.368 67.512 68.868 0.020 0.000 0.862 7 T HN 0.251 nan 8.240 nan 0.000 0.441 8 V N 0.562 120.533 119.914 0.094 0.000 2.261 8 V HA -0.141 3.979 4.120 0.000 0.000 0.246 8 V C 2.473 178.724 176.094 0.262 0.000 1.047 8 V CA 1.994 64.387 62.300 0.156 0.000 1.015 8 V CB -0.974 30.945 31.823 0.159 0.000 0.642 8 V HN 0.607 nan 8.190 nan 0.000 0.446 9 Y N -0.210 120.111 120.300 0.034 0.000 2.070 9 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 9 Y C 2.499 178.442 175.900 0.072 0.000 1.148 9 Y CA 1.595 59.719 58.100 0.040 0.000 1.125 9 Y CB -0.343 38.135 38.460 0.030 0.000 0.975 9 Y HN 0.165 nan 8.280 nan 0.000 0.492 10 I N -0.327 120.396 120.570 0.255 0.000 2.094 10 I HA -0.432 3.738 4.170 0.000 0.000 0.236 10 I C 2.240 178.518 176.117 0.268 0.000 1.016 10 I CA 1.866 63.286 61.300 0.201 0.000 1.294 10 I CB -1.056 37.027 38.000 0.138 0.000 1.006 10 I HN 0.053 nan 8.210 nan 0.000 0.397 11 V N 0.728 120.812 119.914 0.284 0.000 2.233 11 V HA -0.340 3.780 4.120 0.000 0.000 0.252 11 V C 2.440 178.788 176.094 0.422 0.000 1.063 11 V CA 2.401 64.958 62.300 0.429 0.000 1.032 11 V CB -0.956 31.031 31.823 0.273 0.000 0.645 11 V HN 0.322 nan 8.190 nan 0.000 0.446 12 V N -0.728 119.300 119.914 0.190 0.000 2.250 12 V HA -0.367 3.753 4.120 0.000 0.000 0.250 12 V C 2.523 178.700 176.094 0.139 0.000 1.060 12 V CA 2.843 65.188 62.300 0.075 0.000 1.030 12 V CB -1.203 30.614 31.823 -0.010 0.000 0.643 12 V HN 0.662 nan 8.190 nan 0.000 0.445 13 T N -0.251 114.391 114.554 0.148 0.000 2.569 13 T HA -0.251 4.099 4.350 0.000 0.000 0.263 13 T C 1.686 176.481 174.700 0.158 0.000 1.074 13 T CA 2.179 64.350 62.100 0.117 0.000 1.176 13 T CB -0.434 68.500 68.868 0.110 0.000 0.863 13 T HN 0.522 nan 8.240 nan 0.000 0.410 14 F N 1.004 121.010 119.950 0.094 0.000 2.127 14 F HA -0.211 4.316 4.527 0.000 0.000 0.299 14 F C 1.479 177.265 175.800 -0.023 0.000 1.068 14 F CA 1.502 59.515 58.000 0.021 0.000 1.263 14 F CB -1.004 38.016 39.000 0.034 0.000 1.016 14 F HN 0.273 nan 8.300 nan 0.000 0.491 15 F N 0.475 120.157 119.950 -0.446 0.000 2.074 15 F HA -0.069 4.458 4.527 0.000 0.000 0.290 15 F C 2.615 178.288 175.800 -0.211 0.000 1.118 15 F CA 2.092 59.784 58.000 -0.513 0.000 1.199 15 F CB -1.409 37.375 39.000 -0.361 0.000 1.012 15 F HN -0.057 nan 8.300 nan 0.000 0.472 16 V N 0.036 120.016 119.914 0.109 0.000 2.250 16 V HA -0.359 3.761 4.120 0.000 0.000 0.253 16 V C 2.170 178.307 176.094 0.072 0.000 1.065 16 V CA 2.223 64.597 62.300 0.124 0.000 1.039 16 V CB -1.627 30.238 31.823 0.070 0.000 0.647 16 V HN 0.430 nan 8.190 nan 0.000 0.446 17 L N -0.395 120.779 121.223 -0.082 0.000 2.043 17 L HA -0.190 4.150 4.340 0.000 0.000 0.212 17 L C 2.830 179.604 176.870 -0.160 0.000 1.075 17 L CA 1.945 56.614 54.840 -0.286 0.000 0.752 17 L CB -0.908 40.930 42.059 -0.368 0.000 0.891 17 L HN 0.321 nan 8.230 nan 0.000 0.432 18 L N -1.280 119.866 121.223 -0.128 0.000 2.083 18 L HA -0.221 4.119 4.340 0.000 0.000 0.209 18 L C 2.653 179.552 176.870 0.048 0.000 1.083 18 L CA 1.409 56.195 54.840 -0.090 0.000 0.752 18 L CB -0.670 41.192 42.059 -0.328 0.000 0.899 18 L HN 0.237 nan 8.230 nan 0.000 0.433 19 F N 0.758 120.684 119.950 -0.039 0.000 2.113 19 F HA -0.143 4.384 4.527 0.000 0.000 0.297 19 F C 2.224 178.106 175.800 0.136 0.000 1.103 19 F CA 1.386 59.411 58.000 0.041 0.000 1.248 19 F CB -0.388 38.650 39.000 0.063 0.000 0.999 19 F HN -0.253 nan 8.300 nan 0.000 0.475 20 V N -0.206 119.717 119.914 0.015 0.000 2.231 20 V HA -0.255 3.865 4.120 0.000 0.000 0.240 20 V C 2.333 178.517 176.094 0.149 0.000 1.039 20 V CA 1.746 64.037 62.300 -0.015 0.000 0.998 20 V CB -1.168 30.707 31.823 0.088 0.000 0.639 20 V HN 0.200 nan 8.190 nan 0.000 0.451 21 F N 1.948 121.881 119.950 -0.027 0.000 2.147 21 F HA -0.152 4.375 4.527 0.000 0.000 0.301 21 F C 2.363 178.143 175.800 -0.033 0.000 1.084 21 F CA 1.394 59.382 58.000 -0.019 0.000 1.268 21 F CB -1.538 37.461 39.000 -0.002 0.000 1.009 21 F HN 0.210 nan 8.300 nan 0.000 0.486 22 G N -1.259 107.632 108.800 0.151 0.000 2.414 22 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 22 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 22 G C 1.587 176.484 174.900 -0.005 0.000 1.188 22 G CA 0.283 45.401 45.100 0.031 0.000 0.783 22 G HN 0.244 nan 8.290 nan 0.000 0.537 23 F N 1.177 121.013 119.950 -0.190 0.000 2.449 23 F HA 0.079 4.606 4.527 0.000 0.000 0.299 23 F C 2.281 177.998 175.800 -0.139 0.000 1.092 23 F CA -0.105 57.762 58.000 -0.221 0.000 1.446 23 F CB -0.045 38.687 39.000 -0.446 0.000 1.084 23 F HN -0.040 nan 8.300 nan 0.000 0.567 24 L N -0.760 120.528 121.223 0.108 0.000 1.932 24 L HA -0.092 4.248 4.340 0.000 0.000 0.213 24 L C 1.317 178.202 176.870 0.025 0.000 1.108 24 L CA 1.279 56.142 54.840 0.039 0.000 0.778 24 L CB -1.599 40.458 42.059 -0.004 0.000 0.891 24 L HN 0.076 nan 8.230 nan 0.000 0.436 25 S N 0.141 115.836 115.700 -0.008 0.000 2.525 25 S HA 0.306 4.776 4.470 0.000 0.000 0.285 25 S C 0.770 175.371 174.600 0.003 0.000 1.283 25 S CA 0.048 58.239 58.200 -0.015 0.000 1.072 25 S CB 0.608 63.784 63.200 -0.040 0.000 0.867 25 S HN 0.761 nan 8.310 nan 0.000 0.492 26 G N 2.319 111.122 108.800 0.006 0.000 2.368 26 G HA2 -0.196 3.764 3.960 0.000 0.000 0.290 26 G HA3 -0.196 3.764 3.960 0.000 0.000 0.290 26 G C -0.071 174.849 174.900 0.032 0.000 1.098 26 G CA 0.298 45.405 45.100 0.011 0.000 1.073 26 G HN 0.892 nan 8.290 nan 0.000 0.511 27 D N -0.616 119.815 120.400 0.051 0.000 3.208 27 D HA 0.143 4.783 4.640 0.000 0.000 0.281 27 D C -0.513 175.832 176.300 0.074 0.000 1.328 27 D CA 0.369 54.427 54.000 0.097 0.000 1.102 27 D CB -0.069 40.837 40.800 0.176 0.000 1.267 27 D HN 0.200 nan 8.370 nan 0.000 0.405 28 P HA 0.062 nan 4.420 nan 0.000 0.231 28 P C 0.145 177.459 177.300 0.023 0.000 1.154 28 P CA 1.172 64.287 63.100 0.025 0.000 0.762 28 P CB 0.052 31.756 31.700 0.006 0.000 0.790 29 A N -1.575 121.261 122.820 0.026 0.000 2.259 29 A HA 0.116 4.436 4.320 0.000 0.000 0.213 29 A C 1.110 178.708 177.584 0.023 0.000 1.209 29 A CA -0.083 51.965 52.037 0.019 0.000 0.910 29 A CB 0.032 19.040 19.000 0.013 0.000 0.946 29 A HN -0.102 nan 8.150 nan 0.000 0.497 30 R N 2.907 123.428 120.500 0.035 0.000 2.824 30 R HA 0.092 4.432 4.340 0.000 0.000 0.240 30 R C -0.485 175.835 176.300 0.033 0.000 1.548 30 R CA 0.366 56.486 56.100 0.034 0.000 1.119 30 R CB -1.342 28.985 30.300 0.045 0.000 1.189 30 R HN 0.860 nan 8.270 nan 0.000 0.596 31 N N 0.758 119.472 118.700 0.023 0.000 3.441 31 N HA 0.241 4.981 4.740 0.000 0.000 0.313 31 N C -2.198 173.321 175.510 0.015 0.000 1.526 31 N CA -0.825 52.238 53.050 0.021 0.000 0.871 31 N CB 0.559 39.060 38.487 0.024 0.000 1.779 31 N HN -0.045 nan 8.380 nan 0.000 0.529 32 P HA 0.181 nan 4.420 nan 0.000 0.216 32 P C -0.281 177.024 177.300 0.008 0.000 1.156 32 P CA 1.268 64.374 63.100 0.010 0.000 0.855 32 P CB 1.098 32.804 31.700 0.009 0.000 0.786 33 K N -1.095 119.310 120.400 0.009 0.000 2.625 33 K HA 0.361 4.681 4.320 0.000 0.000 0.284 33 K C -1.225 175.379 176.600 0.007 0.000 0.984 33 K CA -0.666 55.625 56.287 0.007 0.000 0.865 33 K CB 1.881 34.384 32.500 0.005 0.000 1.468 33 K HN -0.283 nan 8.250 nan 0.000 0.407 34 R N 2.798 123.302 120.500 0.006 0.000 2.278 34 R HA 0.267 4.607 4.340 0.000 0.000 0.322 34 R C -0.933 175.369 176.300 0.004 0.000 1.058 34 R CA -0.685 55.418 56.100 0.005 0.000 0.991 34 R CB 0.990 31.293 30.300 0.005 0.000 1.140 34 R HN 0.334 nan 8.270 nan 0.000 0.518 35 K N 0.000 120.402 120.400 0.004 0.000 0.000 35 K HA 0.000 4.320 4.320 0.000 0.000 0.000 35 K CA 0.000 56.289 56.287 0.003 0.000 0.000 35 K CB 0.000 32.502 32.500 0.003 0.000 0.000 35 K HN 0.000 nan 8.250 nan 0.000 0.000