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 2ab7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVCHFENC GRSFNDRRKL NRHKKIHTR 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 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.173 176.300 -0.211 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 V N -1.425 118.193 119.914 -0.493 0.000 2.823 2 V HA 0.569 4.797 4.120 -0.110 -0.174 0.312 2 V C -1.858 173.816 176.094 -0.700 0.000 1.072 2 V CA -2.239 59.841 62.300 -0.368 0.000 0.937 2 V CB 2.855 34.586 31.823 -0.153 0.000 1.013 2 V HN -0.330 7.541 8.190 -0.531 0.000 0.430 3 Y N 5.177 125.532 120.300 0.092 0.000 2.396 3 Y HA 0.156 4.764 4.550 0.096 0.000 0.332 3 Y C -1.818 174.131 175.900 0.082 0.000 1.034 3 Y CA -1.241 56.933 58.100 0.123 0.000 1.057 3 Y CB 3.497 42.074 38.460 0.194 0.000 1.220 3 Y HN 0.729 9.019 8.280 0.184 0.101 0.440 4 V N 3.134 123.142 119.914 0.156 0.000 2.349 4 V HA 0.339 4.563 4.120 -0.132 -0.184 0.284 4 V C -0.211 175.956 176.094 0.121 0.000 1.014 4 V CA -0.663 61.654 62.300 0.028 0.000 0.826 4 V CB 1.071 32.898 31.823 0.005 0.000 1.009 4 V HN 0.517 8.807 8.190 0.168 0.000 0.431 5 C N 10.418 129.768 119.300 0.083 0.000 3.329 5 C HA -0.040 4.610 4.460 0.317 0.000 0.537 5 C C -0.074 175.082 174.990 0.276 0.000 1.034 5 C CA -0.761 58.405 59.018 0.248 0.000 1.086 5 C CB -2.624 25.323 27.740 0.346 0.000 1.392 5 C HN 1.043 9.091 8.230 -0.153 0.090 0.612 6 H N 7.270 126.424 119.070 0.139 0.000 3.319 6 H HA -0.131 4.642 4.556 0.108 -0.152 0.213 6 H C -0.607 174.819 175.328 0.164 0.000 1.782 6 H CA -1.583 54.536 56.048 0.118 0.000 1.339 6 H CB -1.747 28.049 29.762 0.056 0.000 1.651 6 H HN -0.102 8.277 8.280 0.307 0.085 0.622 7 F N 1.856 121.921 119.950 0.191 0.000 2.587 7 F HA -0.173 4.356 4.527 0.003 0.000 0.319 7 F C 1.608 177.441 175.800 0.055 0.000 1.253 7 F CA -0.106 57.912 58.000 0.031 0.000 1.345 7 F CB 1.348 40.228 39.000 -0.200 0.000 1.172 7 F HN -0.526 7.988 8.300 0.515 0.095 0.588 8 E N 1.890 121.604 120.200 -0.810 0.000 2.527 8 E HA -0.263 3.908 4.350 -0.299 0.000 0.204 8 E C -1.048 175.386 176.600 -0.278 0.000 1.132 8 E CA 2.065 58.128 56.400 -0.562 0.000 0.905 8 E CB -0.920 28.324 29.700 -0.760 0.000 0.875 8 E HN 0.408 7.659 8.360 -1.849 0.000 0.548 9 N N -3.857 114.802 118.700 -0.068 0.000 2.056 9 N HA -0.050 4.717 4.740 0.046 0.000 0.291 9 N C -1.320 174.301 175.510 0.185 0.000 1.096 9 N CA 0.677 53.777 53.050 0.084 0.000 0.725 9 N CB 0.772 39.326 38.487 0.112 0.000 1.802 9 N HN -0.132 8.091 8.380 0.008 0.161 0.682 10 C N -0.712 118.784 119.300 0.328 0.000 2.711 10 C HA 0.219 4.840 4.460 0.269 0.000 0.306 10 C C 0.587 175.675 174.990 0.164 0.000 1.479 10 C CA 0.300 59.515 59.018 0.328 0.000 2.271 10 C CB 0.777 28.869 27.740 0.586 0.000 2.155 10 C HN -0.254 8.244 8.230 0.447 0.000 0.674 11 G N -0.678 108.165 108.800 0.070 0.000 5.413 11 G HA2 0.006 3.867 3.960 -0.165 0.000 0.206 11 G HA3 0.006 3.838 3.960 -0.213 0.000 0.206 11 G C -1.876 172.909 174.900 -0.192 0.000 0.794 11 G CA 0.072 45.093 45.100 -0.131 0.000 0.751 11 G HN 0.058 8.433 8.290 0.140 0.000 0.334 12 R N 0.805 121.151 120.500 -0.257 0.000 2.265 12 R HA 0.123 4.203 4.340 -0.434 0.000 0.314 12 R C -0.971 174.768 176.300 -0.934 0.000 1.053 12 R CA -0.425 55.318 56.100 -0.595 0.000 0.931 12 R CB 1.274 31.111 30.300 -0.771 0.000 1.024 12 R HN -0.566 7.629 8.270 -0.124 0.000 0.457 13 S N 2.627 117.868 115.700 -0.766 0.000 2.554 13 S HA 0.617 4.969 4.470 -0.467 -0.162 0.278 13 S C -0.745 173.449 174.600 -0.677 0.000 1.242 13 S CA -0.781 57.068 58.200 -0.585 0.000 1.051 13 S CB 0.959 64.002 63.200 -0.260 0.000 0.986 13 S HN 0.273 8.252 8.310 -0.552 0.000 0.502 14 F N 4.461 124.437 119.950 0.043 0.000 2.613 14 F HA 0.269 4.819 4.527 0.038 0.000 0.310 14 F C -1.462 174.437 175.800 0.164 0.000 1.085 14 F CA -1.074 56.975 58.000 0.081 0.000 0.945 14 F CB 3.728 42.779 39.000 0.084 0.000 1.298 14 F HN 0.687 8.882 8.300 -0.006 0.102 0.455 15 N N -0.329 118.582 118.700 0.352 0.000 2.204 15 N HA 0.032 5.040 4.740 0.233 -0.129 0.219 15 N C -2.048 173.642 175.510 0.301 0.000 1.151 15 N CA -0.532 52.673 53.050 0.258 0.000 0.867 15 N CB 1.548 40.121 38.487 0.143 0.000 1.043 15 N HN 0.150 8.725 8.380 0.324 0.000 0.516 16 D N -5.989 114.597 120.400 0.311 0.000 2.717 16 D HA 0.048 4.857 4.640 0.281 0.000 0.223 16 D C -0.626 175.522 176.300 -0.254 0.000 1.240 16 D CA -1.004 53.070 54.000 0.123 0.000 0.801 16 D CB 2.097 42.918 40.800 0.034 0.000 1.556 16 D HN -0.747 7.764 8.370 0.323 0.053 0.462 17 R N 1.135 121.288 120.500 -0.579 0.000 2.127 17 R HA -0.389 3.338 4.340 -1.021 0.000 0.238 17 R C 1.662 177.738 176.300 -0.374 0.000 1.134 17 R CA 3.838 59.524 56.100 -0.690 0.000 0.975 17 R CB -0.036 29.961 30.300 -0.505 0.000 0.865 17 R HN 0.660 8.693 8.270 -0.395 0.000 0.447 18 R N -1.041 119.308 120.500 -0.252 0.000 2.091 18 R HA -0.296 3.935 4.340 -0.182 0.000 0.238 18 R C 2.034 178.173 176.300 -0.267 0.000 1.136 18 R CA 3.287 59.266 56.100 -0.202 0.000 0.959 18 R CB -0.599 29.620 30.300 -0.134 0.000 0.856 18 R HN 0.135 8.262 8.270 -0.209 0.018 0.437 19 K N -2.200 117.996 120.400 -0.341 0.000 2.152 19 K HA -0.274 3.771 4.320 -0.458 0.000 0.206 19 K C 2.448 178.480 176.600 -0.946 0.000 1.048 19 K CA 2.707 58.634 56.287 -0.600 0.000 0.933 19 K CB -0.717 31.417 32.500 -0.610 0.000 0.721 19 K HN -0.520 7.571 8.250 -0.264 0.000 0.447 20 L N -0.239 120.573 121.223 -0.686 0.000 2.095 20 L HA -0.133 3.911 4.340 -0.493 0.000 0.204 20 L C 0.890 177.645 176.870 -0.192 0.000 1.080 20 L CA 2.968 57.576 54.840 -0.387 0.000 0.759 20 L CB -0.189 41.804 42.059 -0.110 0.000 0.914 20 L HN -0.419 7.368 8.230 -0.499 0.144 0.439 21 N N -1.420 117.156 118.700 -0.206 0.000 2.453 21 N HA -0.275 4.405 4.740 -0.100 0.000 0.183 21 N C 1.318 176.744 175.510 -0.140 0.000 1.041 21 N CA 2.741 55.706 53.050 -0.142 0.000 0.900 21 N CB 0.216 38.619 38.487 -0.140 0.000 0.961 21 N HN 0.364 8.586 8.380 -0.264 0.000 0.443 22 R N -3.908 116.483 120.500 -0.182 0.000 2.195 22 R HA 0.049 4.311 4.340 -0.129 0.000 0.197 22 R C 1.859 178.071 176.300 -0.147 0.000 0.990 22 R CA 1.235 57.241 56.100 -0.156 0.000 1.048 22 R CB -0.528 29.682 30.300 -0.149 0.000 0.997 22 R HN -0.463 7.502 8.270 -0.251 0.154 0.502 23 H N 2.785 121.679 119.070 -0.294 0.000 2.423 23 H HA -0.149 4.296 4.556 -0.185 0.000 0.297 23 H C 1.749 176.939 175.328 -0.230 0.000 1.075 23 H CA 3.270 59.184 56.048 -0.223 0.000 1.342 23 H CB 0.104 29.780 29.762 -0.143 0.000 1.395 23 H HN 0.071 8.028 8.280 -0.232 0.184 0.530 24 K N -0.733 119.565 120.400 -0.171 0.000 2.160 24 K HA -0.393 3.832 4.320 -0.159 0.000 0.206 24 K C 2.224 178.673 176.600 -0.251 0.000 1.047 24 K CA 3.579 59.761 56.287 -0.175 0.000 0.930 24 K CB -0.300 32.163 32.500 -0.060 0.000 0.720 24 K HN 0.409 8.611 8.250 -0.066 0.009 0.450 25 K N -0.985 119.277 120.400 -0.231 0.000 2.160 25 K HA -0.271 3.963 4.320 -0.144 0.000 0.206 25 K C 2.576 179.020 176.600 -0.261 0.000 1.047 25 K CA 2.943 59.112 56.287 -0.197 0.000 0.930 25 K CB -0.182 32.228 32.500 -0.150 0.000 0.720 25 K HN -0.648 7.459 8.250 -0.203 0.021 0.450 26 I N -1.999 118.297 120.570 -0.456 0.000 3.334 26 I HA -0.228 3.769 4.170 -0.288 0.000 0.282 26 I C -0.105 175.713 176.117 -0.499 0.000 1.313 26 I CA 1.174 62.166 61.300 -0.513 0.000 1.396 26 I CB 0.216 37.816 38.000 -0.667 0.000 1.054 26 I HN 0.142 7.858 8.210 -0.580 0.146 0.495 27 H N -2.305 116.548 119.070 -0.362 0.000 2.575 27 H HA 0.411 4.740 4.556 -0.380 0.000 0.256 27 H C -1.074 174.113 175.328 -0.235 0.000 1.162 27 H CA -2.044 53.757 56.048 -0.411 0.000 0.969 27 H CB 0.316 29.646 29.762 -0.720 0.000 1.796 27 H HN -0.268 7.551 8.280 -0.435 0.200 0.607 28 T N 2.310 116.818 114.554 -0.076 0.000 2.797 28 T HA 0.103 4.435 4.350 -0.030 0.000 0.279 28 T C -0.643 174.040 174.700 -0.028 0.000 0.991 28 T CA -0.124 61.947 62.100 -0.048 0.000 0.979 28 T CB 1.130 69.960 68.868 -0.064 0.000 0.943 28 T HN -0.521 7.573 8.240 -0.113 0.078 0.444 29 R N 0.000 120.495 120.500 -0.009 0.000 0.000 29 R HA 0.000 4.344 4.340 0.007 0.000 0.000 29 R CA 0.000 56.100 56.100 0.000 0.000 0.000 29 R CB 0.000 30.295 30.300 -0.008 0.000 0.000 29 R HN 0.000 8.268 8.270 -0.004 0.000 0.000