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 2axt_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEVNQLGLIA TALFVLVPSV FLIILYVQTE SQQKSS 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 E N 2.549 122.746 120.200 -0.004 0.000 2.028 2 E HA 0.433 4.784 4.350 0.001 0.000 0.275 2 E C -0.280 176.316 176.600 -0.006 0.000 1.171 2 E CA -0.343 56.054 56.400 -0.005 0.000 1.186 2 E CB 0.154 29.852 29.700 -0.005 0.000 1.256 2 E HN 0.466 nan 8.360 nan 0.000 0.474 3 V N 0.920 120.830 119.914 -0.006 0.000 3.214 3 V HA 0.377 4.498 4.120 0.001 0.000 0.306 3 V C 0.509 176.598 176.094 -0.008 0.000 1.078 3 V CA -1.201 61.094 62.300 -0.008 0.000 1.077 3 V CB 1.281 33.099 31.823 -0.007 0.000 1.121 3 V HN 0.418 nan 8.190 nan 0.000 0.468 4 N N 1.598 120.291 118.700 -0.011 0.000 2.452 4 N HA 0.082 4.822 4.740 0.001 0.000 0.266 4 N C 0.757 176.262 175.510 -0.008 0.000 1.209 4 N CA 0.496 53.540 53.050 -0.011 0.000 0.929 4 N CB 1.025 39.503 38.487 -0.016 0.000 1.063 4 N HN 0.834 nan 8.380 nan 0.000 0.472 5 Q N 2.644 122.440 119.800 -0.006 0.000 2.291 5 Q HA -0.008 4.333 4.340 0.001 0.000 0.205 5 Q C 0.933 176.931 176.000 -0.002 0.000 0.970 5 Q CA 0.949 56.751 55.803 -0.003 0.000 0.876 5 Q CB 0.155 28.892 28.738 -0.002 0.000 0.935 5 Q HN 0.668 nan 8.270 nan 0.000 0.455 6 L N -0.852 120.369 121.223 -0.004 0.000 2.592 6 L HA 0.134 4.475 4.340 0.001 0.000 0.227 6 L C 1.954 178.822 176.870 -0.004 0.000 1.127 6 L CA -0.025 54.814 54.840 -0.002 0.000 0.884 6 L CB -0.121 41.936 42.059 -0.003 0.000 1.065 6 L HN 0.234 nan 8.230 nan 0.000 0.457 7 G N 0.747 109.542 108.800 -0.008 0.000 2.418 7 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 7 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 7 G C 1.475 176.374 174.900 -0.002 0.000 1.158 7 G CA 0.362 45.455 45.100 -0.012 0.000 0.771 7 G HN 0.238 nan 8.290 nan 0.000 0.545 8 L N 0.202 121.427 121.223 0.004 0.000 2.191 8 L HA 0.045 4.385 4.340 0.001 0.000 0.212 8 L C 2.317 179.198 176.870 0.020 0.000 1.103 8 L CA 1.324 56.171 54.840 0.011 0.000 0.769 8 L CB -0.180 41.885 42.059 0.010 0.000 0.908 8 L HN 0.217 nan 8.230 nan 0.000 0.438 9 I N -1.100 119.482 120.570 0.019 0.000 2.556 9 I HA 0.055 4.226 4.170 0.001 0.000 0.251 9 I C 2.535 178.676 176.117 0.040 0.000 1.105 9 I CA 1.067 62.384 61.300 0.028 0.000 1.436 9 I CB -1.226 36.787 38.000 0.022 0.000 1.139 9 I HN 0.117 nan 8.210 nan 0.000 0.438 10 A N 0.054 122.890 122.820 0.027 0.000 1.986 10 A HA -0.217 4.103 4.320 0.001 0.000 0.220 10 A C 2.377 179.998 177.584 0.062 0.000 1.171 10 A CA 2.619 54.675 52.037 0.030 0.000 0.640 10 A CB -1.199 17.793 19.000 -0.013 0.000 0.811 10 A HN 0.445 nan 8.150 nan 0.000 0.451 11 T N -0.550 114.034 114.554 0.050 0.000 2.894 11 T HA 0.211 4.561 4.350 0.001 0.000 0.258 11 T C 2.294 177.073 174.700 0.131 0.000 1.043 11 T CA 1.037 63.189 62.100 0.087 0.000 1.141 11 T CB -0.323 68.570 68.868 0.042 0.000 0.873 11 T HN 0.572 nan 8.240 nan 0.000 0.449 12 A N 1.696 124.566 122.820 0.084 0.000 1.865 12 A HA -0.012 4.308 4.320 0.001 0.000 0.217 12 A C 2.282 179.914 177.584 0.080 0.000 1.191 12 A CA 1.270 53.349 52.037 0.070 0.000 0.623 12 A CB -0.928 18.099 19.000 0.046 0.000 0.826 12 A HN 0.435 nan 8.150 nan 0.000 0.444 13 L N -2.279 118.998 121.223 0.088 0.000 2.027 13 L HA -0.134 4.206 4.340 0.001 0.000 0.206 13 L C 2.480 179.410 176.870 0.100 0.000 1.074 13 L CA 1.546 56.433 54.840 0.080 0.000 0.745 13 L CB -0.670 41.434 42.059 0.075 0.000 0.898 13 L HN 0.481 nan 8.230 nan 0.000 0.433 14 F N 0.107 120.060 119.950 0.004 0.000 2.346 14 F HA -0.193 4.334 4.527 0.001 0.000 0.301 14 F C 1.828 177.633 175.800 0.008 0.000 1.070 14 F CA 1.043 59.045 58.000 0.003 0.000 1.407 14 F CB 0.016 39.017 39.000 0.000 0.000 1.072 14 F HN -0.223 nan 8.300 nan 0.000 0.543 15 V N -0.509 119.427 119.914 0.037 0.000 2.635 15 V HA -0.137 3.984 4.120 0.001 0.000 0.233 15 V C 2.207 178.274 176.094 -0.046 0.000 1.097 15 V CA 1.055 63.340 62.300 -0.025 0.000 1.134 15 V CB -0.638 31.215 31.823 0.050 0.000 0.841 15 V HN 0.160 nan 8.190 nan 0.000 0.496 16 L N 0.102 121.322 121.223 -0.004 0.000 1.941 16 L HA -0.224 4.116 4.340 0.001 0.000 0.224 16 L C 2.448 179.314 176.870 -0.007 0.000 1.081 16 L CA 1.842 56.681 54.840 -0.000 0.000 0.784 16 L CB -1.240 40.828 42.059 0.014 0.000 0.894 16 L HN 0.167 nan 8.230 nan 0.000 0.436 17 V N 0.455 120.364 119.914 -0.008 0.000 2.232 17 V HA -0.297 3.823 4.120 0.001 0.000 0.254 17 V C 0.036 176.131 176.094 0.001 0.000 1.058 17 V CA 2.988 65.285 62.300 -0.005 0.000 1.048 17 V CB -2.056 29.756 31.823 -0.019 0.000 0.668 17 V HN 0.462 nan 8.190 nan 0.000 0.462 18 P HA -0.128 nan 4.420 nan 0.000 0.218 18 P C 1.950 179.287 177.300 0.062 0.000 1.149 18 P CA 2.112 65.195 63.100 -0.027 0.000 0.817 18 P CB -0.121 31.478 31.700 -0.169 0.000 0.785 19 S N -0.622 115.073 115.700 -0.009 0.000 2.382 19 S HA -0.084 4.386 4.470 0.001 0.000 0.228 19 S C 1.970 176.587 174.600 0.029 0.000 1.027 19 S CA 1.026 59.228 58.200 0.002 0.000 0.991 19 S CB -0.901 62.284 63.200 -0.025 0.000 0.823 19 S HN -0.085 nan 8.310 nan 0.000 0.469 20 V N 1.270 121.212 119.914 0.046 0.000 2.453 20 V HA -0.037 4.083 4.120 0.001 0.000 0.247 20 V C 1.909 178.045 176.094 0.071 0.000 1.048 20 V CA 1.746 64.073 62.300 0.045 0.000 1.049 20 V CB -0.802 31.047 31.823 0.044 0.000 0.672 20 V HN 0.686 nan 8.190 nan 0.000 0.457 21 F N 0.703 120.640 119.950 -0.022 0.000 2.120 21 F HA -0.245 4.282 4.527 0.000 0.000 0.300 21 F C 1.962 177.761 175.800 -0.001 0.000 1.095 21 F CA 1.877 59.869 58.000 -0.014 0.000 1.249 21 F CB -0.307 38.678 39.000 -0.026 0.000 0.995 21 F HN 0.062 nan 8.300 nan 0.000 0.480 22 L N -0.078 121.091 121.223 -0.090 0.000 2.027 22 L HA -0.200 4.141 4.340 0.001 0.000 0.206 22 L C 2.573 179.366 176.870 -0.127 0.000 1.074 22 L CA 1.396 56.124 54.840 -0.186 0.000 0.745 22 L CB -0.789 41.256 42.059 -0.024 0.000 0.898 22 L HN 0.189 nan 8.230 nan 0.000 0.433 23 I N 0.076 120.612 120.570 -0.057 0.000 2.208 23 I HA -0.345 3.826 4.170 0.001 0.000 0.245 23 I C 2.510 178.629 176.117 0.004 0.000 1.097 23 I CA 1.549 62.844 61.300 -0.010 0.000 1.363 23 I CB -0.288 37.708 38.000 -0.006 0.000 1.051 23 I HN 0.207 nan 8.210 nan 0.000 0.413 24 I N 0.655 121.189 120.570 -0.060 0.000 2.076 24 I HA -0.337 3.833 4.170 0.001 0.000 0.237 24 I C 2.586 178.642 176.117 -0.102 0.000 1.059 24 I CA 1.673 62.931 61.300 -0.071 0.000 1.317 24 I CB -0.444 37.506 38.000 -0.083 0.000 1.037 24 I HN 0.204 nan 8.210 nan 0.000 0.398 25 L N -0.315 120.779 121.223 -0.215 0.000 1.963 25 L HA -0.324 4.017 4.340 0.001 0.000 0.220 25 L C 2.754 179.572 176.870 -0.086 0.000 1.076 25 L CA 2.031 56.751 54.840 -0.200 0.000 0.772 25 L CB -1.201 40.656 42.059 -0.336 0.000 0.892 25 L HN 0.273 nan 8.230 nan 0.000 0.435 26 Y N 0.722 120.934 120.300 -0.146 0.000 2.002 26 Y HA -0.336 4.214 4.550 0.001 0.000 0.268 26 Y C 2.514 178.371 175.900 -0.072 0.000 1.177 26 Y CA 2.284 60.328 58.100 -0.093 0.000 1.111 26 Y CB -0.698 37.715 38.460 -0.078 0.000 0.952 26 Y HN -0.154 nan 8.280 nan 0.000 0.491 27 V N 1.214 121.125 119.914 -0.005 0.000 2.287 27 V HA -0.388 3.733 4.120 0.001 0.000 0.248 27 V C 2.429 178.421 176.094 -0.170 0.000 1.053 27 V CA 2.454 64.683 62.300 -0.119 0.000 1.027 27 V CB -1.129 30.715 31.823 0.035 0.000 0.646 27 V HN 0.713 nan 8.190 nan 0.000 0.447 28 Q N -0.218 119.512 119.800 -0.117 0.000 2.364 28 Q HA -0.164 4.177 4.340 0.001 0.000 0.209 28 Q C 1.705 177.624 176.000 -0.134 0.000 0.977 28 Q CA 2.352 58.093 55.803 -0.104 0.000 0.885 28 Q CB -0.926 27.764 28.738 -0.080 0.000 0.941 28 Q HN 0.524 nan 8.270 nan 0.000 0.464 29 T N 0.609 115.046 114.554 -0.196 0.000 2.770 29 T HA -0.057 4.293 4.350 0.001 0.000 0.258 29 T C 1.356 175.921 174.700 -0.224 0.000 1.039 29 T CA 1.010 62.991 62.100 -0.199 0.000 1.143 29 T CB -0.149 68.582 68.868 -0.227 0.000 0.866 29 T HN 0.296 nan 8.240 nan 0.000 0.428 30 E N 1.942 121.933 120.200 -0.347 0.000 2.086 30 E HA -0.136 4.215 4.350 0.001 0.000 0.200 30 E C 2.467 178.972 176.600 -0.159 0.000 1.012 30 E CA 1.659 57.888 56.400 -0.285 0.000 0.812 30 E CB -0.699 28.787 29.700 -0.356 0.000 0.743 30 E HN 0.635 nan 8.360 nan 0.000 0.453 31 S N 0.437 116.056 115.700 -0.135 0.000 2.595 31 S HA -0.102 4.368 4.470 0.001 0.000 0.235 31 S C 1.485 176.043 174.600 -0.070 0.000 0.974 31 S CA 0.479 58.627 58.200 -0.085 0.000 0.942 31 S CB -0.221 62.937 63.200 -0.069 0.000 0.766 31 S HN 0.258 nan 8.310 nan 0.000 0.536 32 Q N -0.042 119.711 119.800 -0.079 0.000 2.466 32 Q HA 0.201 4.541 4.340 0.001 0.000 0.210 32 Q C 0.455 176.425 176.000 -0.051 0.000 0.961 32 Q CA 0.381 56.148 55.803 -0.060 0.000 0.953 32 Q CB 0.027 28.728 28.738 -0.063 0.000 1.011 32 Q HN 0.420 nan 8.270 nan 0.000 0.516 33 Q N -1.122 118.645 119.800 -0.055 0.000 2.141 33 Q HA 0.164 4.504 4.340 0.001 0.000 0.295 33 Q C 0.121 176.097 176.000 -0.041 0.000 0.870 33 Q CA 0.672 56.448 55.803 -0.044 0.000 1.096 33 Q CB 0.493 29.203 28.738 -0.048 0.000 1.288 33 Q HN 0.212 nan 8.270 nan 0.000 0.418 34 K N -0.959 119.418 120.400 -0.039 0.000 3.526 34 K HA -0.271 4.049 4.320 0.001 0.000 0.295 34 K C 0.738 177.317 176.600 -0.036 0.000 1.171 34 K CA 1.616 57.883 56.287 -0.033 0.000 1.040 34 K CB -2.773 29.713 32.500 -0.024 0.000 1.370 34 K HN 0.594 nan 8.250 nan 0.000 0.417 35 S N 0.728 116.402 115.700 -0.044 0.000 2.629 35 S HA 0.412 4.883 4.470 0.001 0.000 0.302 35 S C 0.558 175.130 174.600 -0.047 0.000 1.244 35 S CA 1.525 59.698 58.200 -0.045 0.000 1.098 35 S CB -0.545 62.620 63.200 -0.059 0.000 0.858 35 S HN 2.275 nan 8.310 nan 0.000 0.502 36 S N 0.000 115.684 115.700 -0.027 0.000 2.498 36 S HA 0.000 4.471 4.470 0.001 0.000 0.327 36 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 36 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 36 S HN 0.000 nan 8.310 nan 0.000 0.517