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 3bz2_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 2.982 123.181 120.200 -0.002 0.000 2.227 2 E HA 0.519 4.867 4.350 -0.003 0.000 0.282 2 E C -2.158 174.441 176.600 -0.002 0.000 1.015 2 E CA -1.439 54.960 56.400 -0.002 0.000 0.823 2 E CB 1.100 30.799 29.700 -0.002 0.000 1.081 2 E HN 0.246 nan 8.360 nan 0.000 0.396 3 P HA -0.035 nan 4.420 nan 0.000 0.258 3 P C -0.659 176.640 177.300 -0.002 0.000 1.214 3 P CA -0.032 63.066 63.100 -0.002 0.000 0.872 3 P CB 0.063 31.761 31.700 -0.002 0.000 0.890 4 N N 5.481 124.180 118.700 -0.002 0.000 2.301 4 N HA -0.072 4.666 4.740 -0.003 0.000 0.267 4 N C -1.358 174.150 175.510 -0.003 0.000 1.304 4 N CA -0.732 52.316 53.050 -0.002 0.000 0.851 4 N CB 0.550 39.035 38.487 -0.003 0.000 1.070 4 N HN 0.276 nan 8.380 nan 0.000 0.483 5 P HA 0.119 nan 4.420 nan 0.000 0.256 5 P C -0.560 176.739 177.300 -0.003 0.000 1.384 5 P CA 0.238 63.336 63.100 -0.002 0.000 0.879 5 P CB 0.119 31.817 31.700 -0.002 0.000 1.403 6 N N 0.187 118.886 118.700 -0.003 0.000 2.205 6 N HA 0.036 4.774 4.740 -0.003 0.000 0.201 6 N C 0.229 175.737 175.510 -0.003 0.000 1.128 6 N CA -0.188 52.860 53.050 -0.003 0.000 0.867 6 N CB -0.065 38.420 38.487 -0.003 0.000 0.996 6 N HN 0.179 nan 8.380 nan 0.000 0.503 7 R N 0.141 120.639 120.500 -0.003 0.000 2.404 7 R HA 0.571 4.909 4.340 -0.003 0.000 0.291 7 R C -0.558 175.740 176.300 -0.004 0.000 1.025 7 R CA -0.475 55.623 56.100 -0.004 0.000 0.991 7 R CB 0.453 30.750 30.300 -0.004 0.000 1.053 7 R HN -0.082 nan 8.270 nan 0.000 0.479 8 Q N 1.295 121.092 119.800 -0.004 0.000 2.445 8 Q HA 0.593 4.931 4.340 -0.003 0.000 0.281 8 Q C -2.186 173.811 176.000 -0.005 0.000 1.101 8 Q CA -1.762 54.038 55.803 -0.005 0.000 0.833 8 Q CB 1.398 30.134 28.738 -0.005 0.000 1.416 8 Q HN 0.699 nan 8.270 nan 0.000 0.451 9 P HA 0.386 nan 4.420 nan 0.000 0.281 9 P C -1.146 176.149 177.300 -0.008 0.000 1.264 9 P CA -0.453 62.643 63.100 -0.007 0.000 0.824 9 P CB 0.937 32.633 31.700 -0.007 0.000 1.092 10 V N 0.578 120.487 119.914 -0.009 0.000 2.667 10 V HA 0.516 4.634 4.120 -0.003 0.000 0.308 10 V C 0.186 176.272 176.094 -0.012 0.000 1.048 10 V CA -0.519 61.775 62.300 -0.010 0.000 0.928 10 V CB 1.632 33.449 31.823 -0.009 0.000 1.004 10 V HN 0.774 nan 8.190 nan 0.000 0.444 11 E N 3.071 123.262 120.200 -0.013 0.000 2.340 11 E HA 0.643 4.992 4.350 -0.003 0.000 0.273 11 E C -2.347 174.241 176.600 -0.020 0.000 0.891 11 E CA -0.845 55.545 56.400 -0.017 0.000 0.757 11 E CB 2.791 32.482 29.700 -0.016 0.000 1.231 11 E HN 0.524 nan 8.360 nan 0.000 0.439 12 L N 4.161 125.367 121.223 -0.028 0.000 2.555 12 L HA 0.314 4.652 4.340 -0.003 0.000 0.264 12 L C -1.166 175.674 176.870 -0.051 0.000 0.972 12 L CA -0.373 54.446 54.840 -0.035 0.000 0.876 12 L CB 1.153 43.191 42.059 -0.034 0.000 1.216 12 L HN 0.668 nan 8.230 nan 0.000 0.415 13 N N 2.498 121.166 118.700 -0.052 0.000 2.317 13 N HA 0.186 4.925 4.740 -0.003 0.000 0.245 13 N C 0.921 176.359 175.510 -0.120 0.000 1.294 13 N CA -0.189 52.819 53.050 -0.069 0.000 0.924 13 N CB 0.495 38.952 38.487 -0.050 0.000 1.186 13 N HN 0.603 nan 8.380 nan 0.000 0.495 14 R N -0.801 119.604 120.500 -0.160 0.000 2.073 14 R HA -0.129 4.209 4.340 -0.003 0.000 0.234 14 R C 1.350 177.416 176.300 -0.390 0.000 1.134 14 R CA 1.816 57.725 56.100 -0.318 0.000 0.952 14 R CB -0.655 29.465 30.300 -0.299 0.000 0.850 14 R HN 0.751 nan 8.270 nan 0.000 0.433 15 T N 0.251 114.703 114.554 -0.169 0.000 2.720 15 T HA -0.114 4.234 4.350 -0.003 0.000 0.268 15 T C 1.843 176.533 174.700 -0.016 0.000 1.037 15 T CA 1.814 63.894 62.100 -0.034 0.000 1.144 15 T CB -0.142 68.741 68.868 0.025 0.000 0.864 15 T HN 0.309 nan 8.240 nan 0.000 0.444 16 S N 1.143 116.815 115.700 -0.046 0.000 2.382 16 S HA -0.054 4.414 4.470 -0.003 0.000 0.228 16 S C 1.912 176.499 174.600 -0.021 0.000 1.027 16 S CA 0.815 59.003 58.200 -0.019 0.000 0.991 16 S CB -0.480 62.705 63.200 -0.026 0.000 0.823 16 S HN 0.355 nan 8.310 nan 0.000 0.469 17 L N 0.829 121.996 121.223 -0.093 0.000 1.989 17 L HA -0.150 4.189 4.340 -0.003 0.000 0.211 17 L C 2.031 178.926 176.870 0.043 0.000 1.071 17 L CA 1.877 56.669 54.840 -0.080 0.000 0.749 17 L CB -0.770 41.168 42.059 -0.202 0.000 0.890 17 L HN 0.204 nan 8.230 nan 0.000 0.431 18 Y N -0.150 120.153 120.300 0.005 0.000 2.097 18 Y HA -0.229 4.321 4.550 -0.001 0.000 0.282 18 Y C 2.564 178.468 175.900 0.007 0.000 1.152 18 Y CA 1.484 59.587 58.100 0.006 0.000 1.136 18 Y CB -1.133 37.330 38.460 0.005 0.000 0.975 18 Y HN 0.141 nan 8.280 nan 0.000 0.498 19 L N -0.743 120.585 121.223 0.176 0.000 2.081 19 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 19 L C 2.593 179.507 176.870 0.073 0.000 1.080 19 L CA 1.369 56.268 54.840 0.097 0.000 0.754 19 L CB -1.119 40.981 42.059 0.067 0.000 0.893 19 L HN 0.347 nan 8.230 nan 0.000 0.433 20 G N 0.047 108.887 108.800 0.066 0.000 2.484 20 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.215 20 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.215 20 G C 1.542 176.475 174.900 0.055 0.000 1.219 20 G CA 0.628 45.756 45.100 0.047 0.000 0.791 20 G HN 0.224 nan 8.290 nan 0.000 0.550 21 L N -0.138 121.130 121.223 0.075 0.000 2.013 21 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 21 L C 2.784 179.690 176.870 0.059 0.000 1.073 21 L CA 0.898 55.782 54.840 0.073 0.000 0.753 21 L CB -0.596 41.526 42.059 0.105 0.000 0.890 21 L HN 0.233 nan 8.230 nan 0.000 0.432 22 L N -0.090 121.171 121.223 0.063 0.000 2.043 22 L HA -0.240 4.098 4.340 -0.003 0.000 0.212 22 L C 2.342 179.235 176.870 0.038 0.000 1.075 22 L CA 1.688 56.552 54.840 0.040 0.000 0.752 22 L CB -0.488 41.593 42.059 0.035 0.000 0.891 22 L HN 0.161 nan 8.230 nan 0.000 0.432 23 L N -1.125 120.123 121.223 0.041 0.000 2.027 23 L HA -0.139 4.199 4.340 -0.003 0.000 0.206 23 L C 2.288 179.181 176.870 0.039 0.000 1.074 23 L CA 1.678 56.541 54.840 0.039 0.000 0.745 23 L CB -0.528 41.552 42.059 0.035 0.000 0.898 23 L HN 0.211 nan 8.230 nan 0.000 0.433 24 I N -0.415 120.176 120.570 0.035 0.000 2.099 24 I HA -0.318 3.850 4.170 -0.003 0.000 0.239 24 I C 2.413 178.551 176.117 0.034 0.000 1.066 24 I CA 1.683 63.001 61.300 0.030 0.000 1.324 24 I CB -0.766 37.251 38.000 0.028 0.000 1.037 24 I HN 0.200 nan 8.210 nan 0.000 0.401 25 L N -0.063 121.180 121.223 0.034 0.000 1.971 25 L HA -0.247 4.091 4.340 -0.003 0.000 0.215 25 L C 2.684 179.574 176.870 0.033 0.000 1.072 25 L CA 1.933 56.791 54.840 0.030 0.000 0.758 25 L CB -0.997 41.078 42.059 0.026 0.000 0.889 25 L HN 0.322 nan 8.230 nan 0.000 0.433 26 V N -2.203 117.732 119.914 0.035 0.000 2.407 26 V HA -0.255 3.864 4.120 -0.003 0.000 0.248 26 V C 2.266 178.400 176.094 0.067 0.000 1.055 26 V CA 1.549 63.873 62.300 0.040 0.000 1.049 26 V CB -0.711 31.134 31.823 0.036 0.000 0.662 26 V HN 0.369 nan 8.190 nan 0.000 0.455 27 L N 0.581 121.857 121.223 0.087 0.000 2.042 27 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 27 L C 3.048 180.021 176.870 0.170 0.000 1.076 27 L CA 1.781 56.721 54.840 0.167 0.000 0.749 27 L CB -0.861 41.266 42.059 0.113 0.000 0.893 27 L HN 0.472 nan 8.230 nan 0.000 0.432 28 A N -0.423 122.436 122.820 0.065 0.000 1.972 28 A HA -0.208 4.111 4.320 -0.003 0.000 0.219 28 A C 2.148 179.728 177.584 -0.007 0.000 1.169 28 A CA 1.399 53.438 52.037 0.002 0.000 0.635 28 A CB -0.538 18.464 19.000 0.003 0.000 0.810 28 A HN 0.328 nan 8.150 nan 0.000 0.446 29 L N -1.222 120.013 121.223 0.021 0.000 2.291 29 L HA 0.040 4.378 4.340 -0.003 0.000 0.214 29 L C 2.026 178.896 176.870 -0.000 0.000 1.120 29 L CA 1.237 56.083 54.840 0.009 0.000 0.799 29 L CB -0.279 41.788 42.059 0.012 0.000 0.925 29 L HN 0.383 nan 8.230 nan 0.000 0.446 30 L N -2.345 118.891 121.223 0.023 0.000 2.202 30 L HA 0.079 4.417 4.340 -0.003 0.000 0.205 30 L C 1.639 178.445 176.870 -0.108 0.000 1.083 30 L CA 1.541 56.361 54.840 -0.034 0.000 0.790 30 L CB -0.311 41.724 42.059 -0.040 0.000 0.942 30 L HN 0.134 nan 8.230 nan 0.000 0.452 31 F N -0.969 118.911 119.950 -0.116 0.000 2.714 31 F HA 0.072 4.598 4.527 -0.002 0.000 0.294 31 F C 2.557 177.978 175.800 -0.631 0.000 1.120 31 F CA 0.685 58.532 58.000 -0.255 0.000 1.398 31 F CB -0.453 38.286 39.000 -0.435 0.000 1.120 31 F HN 0.139 nan 8.300 nan 0.000 0.589 32 S N -0.789 114.679 115.700 -0.387 0.000 2.387 32 S HA -0.233 4.235 4.470 -0.003 0.000 0.230 32 S C 2.173 176.767 174.600 -0.011 0.000 1.035 32 S CA 1.675 59.682 58.200 -0.321 0.000 1.014 32 S CB -0.958 62.214 63.200 -0.047 0.000 0.836 32 S HN 0.262 nan 8.310 nan 0.000 0.466 33 S N 1.249 116.933 115.700 -0.027 0.000 2.370 33 S HA -0.068 4.400 4.470 -0.003 0.000 0.226 33 S C 1.571 176.091 174.600 -0.134 0.000 1.033 33 S CA 1.608 59.744 58.200 -0.106 0.000 1.011 33 S CB -0.598 62.375 63.200 -0.377 0.000 0.852 33 S HN 0.742 nan 8.310 nan 0.000 0.457 34 Y N -0.275 120.086 120.300 0.102 0.000 2.457 34 Y HA 0.116 4.663 4.550 -0.005 0.000 0.292 34 Y C 1.868 177.993 175.900 0.375 0.000 1.125 34 Y CA 0.176 58.398 58.100 0.205 0.000 1.254 34 Y CB -0.332 38.245 38.460 0.195 0.000 1.012 34 Y HN 0.181 nan 8.280 nan 0.000 0.555 35 F N -1.516 118.527 119.950 0.156 0.000 2.163 35 F HA -0.090 4.437 4.527 -0.001 0.000 0.297 35 F C 1.743 177.509 175.800 -0.057 0.000 1.094 35 F CA 0.584 58.579 58.000 -0.008 0.000 1.290 35 F CB -1.282 37.614 39.000 -0.173 0.000 1.017 35 F HN 0.015 nan 8.300 nan 0.000 0.483 36 F N -0.094 120.005 119.950 0.248 0.000 2.456 36 F HA -0.000 4.525 4.527 -0.004 0.000 0.298 36 F C 1.323 177.172 175.800 0.082 0.000 1.104 36 F CA 0.312 58.385 58.000 0.122 0.000 1.435 36 F CB -1.028 38.008 39.000 0.060 0.000 1.078 36 F HN -0.041 nan 8.300 nan 0.000 0.546 37 N N 0.000 118.852 118.700 0.254 0.000 1.763 37 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 37 N CA 0.000 53.141 53.050 0.152 0.000 0.885 37 N CB 0.000 38.582 38.487 0.158 0.000 1.341 37 N HN 0.000 nan 8.380 nan 0.000 0.667