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 1p3q_1_R DATA FIRST_RESID 416 DATA SEQUENCE LQNXFPDXDP SLIEDVCIAA ASRIGPCVDA LLSLSE 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 416 L HA 0.000 nan 4.340 nan 0.000 0.249 416 L C 0.000 176.988 176.870 0.197 0.000 1.165 416 L CA 0.000 54.937 54.840 0.162 0.000 0.813 416 L CB 0.000 42.137 42.059 0.130 0.000 0.961 417 Q N 0.679 120.547 119.800 0.113 0.000 2.123 417 Q HA 0.093 4.433 4.340 -0.000 0.000 0.199 417 Q C 0.691 176.735 176.000 0.073 0.000 0.966 417 Q CA 0.967 56.830 55.803 0.100 0.000 0.845 417 Q CB 0.060 28.833 28.738 0.058 0.000 0.907 417 Q HN 0.414 nan 8.270 nan 0.000 0.439 421 P HA -0.073 nan 4.420 nan 0.000 0.225 421 P C 0.050 177.388 177.300 0.064 0.000 1.148 421 P CA 1.296 64.432 63.100 0.061 0.000 0.779 421 P CB 0.715 32.428 31.700 0.020 0.000 0.780 425 P HA -0.151 nan 4.420 nan 0.000 0.218 425 P C 1.286 178.586 177.300 -0.000 0.000 1.147 425 P CA 1.023 64.129 63.100 0.010 0.000 0.827 425 P CB 0.404 32.112 31.700 0.013 0.000 0.778 426 S N -1.792 113.905 115.700 -0.005 0.000 2.470 426 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 426 S C 1.563 176.152 174.600 -0.018 0.000 1.006 426 S CA 0.198 58.393 58.200 -0.009 0.000 0.934 426 S CB -0.643 62.552 63.200 -0.007 0.000 0.778 426 S HN -0.033 nan 8.310 nan 0.000 0.517 427 L N 1.200 122.408 121.223 -0.025 0.000 2.341 427 L HA 0.358 4.698 4.340 -0.000 0.000 0.214 427 L C 1.665 178.500 176.870 -0.058 0.000 1.115 427 L CA 1.171 55.986 54.840 -0.042 0.000 0.820 427 L CB -0.376 41.654 42.059 -0.049 0.000 0.944 427 L HN 0.334 nan 8.230 nan 0.000 0.452 428 I N -0.752 119.788 120.570 -0.050 0.000 2.141 428 I HA -0.252 3.918 4.170 -0.000 0.000 0.236 428 I C 2.367 178.463 176.117 -0.035 0.000 1.071 428 I CA 1.315 62.582 61.300 -0.055 0.000 1.345 428 I CB -0.349 37.639 38.000 -0.021 0.000 1.066 428 I HN 0.280 nan 8.210 nan 0.000 0.406 429 E N 1.259 121.448 120.200 -0.018 0.000 2.086 429 E HA -0.316 4.034 4.350 -0.000 0.000 0.200 429 E C 1.730 178.319 176.600 -0.018 0.000 1.012 429 E CA 2.126 58.519 56.400 -0.012 0.000 0.812 429 E CB 0.028 29.724 29.700 -0.007 0.000 0.743 429 E HN 0.374 nan 8.360 nan 0.000 0.453 430 D N -0.319 120.067 120.400 -0.023 0.000 2.133 430 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 430 D C 1.995 178.278 176.300 -0.029 0.000 1.001 430 D CA 1.502 55.487 54.000 -0.024 0.000 0.844 430 D CB -0.348 40.436 40.800 -0.028 0.000 0.944 430 D HN 0.149 nan 8.370 nan 0.000 0.447 431 V N 0.384 120.273 119.914 -0.041 0.000 2.515 431 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 431 V C 2.639 178.715 176.094 -0.031 0.000 1.058 431 V CA 1.007 63.280 62.300 -0.045 0.000 1.064 431 V CB -0.469 31.310 31.823 -0.074 0.000 0.675 431 V HN 0.285 nan 8.190 nan 0.000 0.461 432 C N 0.176 119.462 119.300 -0.024 0.000 2.473 432 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 432 C C 2.049 177.033 174.990 -0.009 0.000 1.250 432 C CA 0.195 59.206 59.018 -0.012 0.000 1.713 432 C CB -0.917 26.820 27.740 -0.005 0.000 2.066 432 C HN 0.475 nan 8.230 nan 0.000 0.474 433 I N 1.735 122.300 120.570 -0.009 0.000 3.386 433 I HA -0.009 4.161 4.170 -0.000 0.000 0.322 433 I C 1.432 177.543 176.117 -0.009 0.000 1.117 433 I CA 0.890 62.186 61.300 -0.007 0.000 1.212 433 I CB -1.320 36.676 38.000 -0.007 0.000 0.989 433 I HN 0.376 nan 8.210 nan 0.000 0.572 434 A N -0.386 122.428 122.820 -0.010 0.000 2.150 434 A HA 0.591 4.911 4.320 -0.000 0.000 0.191 434 A C 2.144 179.723 177.584 -0.008 0.000 1.591 434 A CA 0.530 52.560 52.037 -0.011 0.000 1.142 434 A CB -0.244 18.747 19.000 -0.015 0.000 1.326 434 A HN 0.291 nan 8.150 nan 0.000 0.470 435 A N 0.212 123.027 122.820 -0.008 0.000 1.903 435 A HA 0.527 4.847 4.320 -0.000 0.000 0.213 435 A C 1.671 179.254 177.584 -0.002 0.000 1.185 435 A CA 1.255 53.289 52.037 -0.005 0.000 0.628 435 A CB -0.597 18.401 19.000 -0.004 0.000 0.830 435 A HN 1.171 nan 8.150 nan 0.000 0.446 436 A N -0.318 122.502 122.820 -0.001 0.000 3.135 436 A HA 0.534 4.854 4.320 -0.000 0.000 0.253 436 A C 0.828 178.412 177.584 -0.001 0.000 1.638 436 A CA 0.766 52.803 52.037 0.000 0.000 1.295 436 A CB -0.713 18.288 19.000 0.002 0.000 1.106 436 A HN 0.998 nan 8.150 nan 0.000 0.648 437 S N -0.736 114.963 115.700 -0.002 0.000 1.766 437 S HA 0.020 4.490 4.470 -0.000 0.000 0.211 437 S C 0.606 175.204 174.600 -0.002 0.000 0.790 437 S CA 0.639 58.837 58.200 -0.002 0.000 1.562 437 S CB -0.191 63.007 63.200 -0.003 0.000 1.003 437 S HN 0.734 nan 8.310 nan 0.000 0.425 438 R N 1.897 122.395 120.500 -0.003 0.000 3.251 438 R HA -0.094 4.246 4.340 -0.000 0.000 0.249 438 R C 0.497 176.795 176.300 -0.003 0.000 0.949 438 R CA 0.816 56.914 56.100 -0.002 0.000 0.645 438 R CB -2.599 27.700 30.300 -0.001 0.000 1.065 438 R HN 0.783 nan 8.270 nan 0.000 0.452 439 I N -1.730 118.838 120.570 -0.004 0.000 2.546 439 I HA -0.047 4.123 4.170 -0.000 0.000 0.255 439 I C 1.781 177.895 176.117 -0.004 0.000 1.163 439 I CA 1.512 62.809 61.300 -0.004 0.000 1.457 439 I CB -0.223 37.774 38.000 -0.005 0.000 1.092 439 I HN 0.521 nan 8.210 nan 0.000 0.434 440 G N 1.867 110.664 108.800 -0.005 0.000 2.453 440 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 440 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 440 G C -0.706 174.192 174.900 -0.004 0.000 1.201 440 G CA 0.763 45.859 45.100 -0.005 0.000 0.784 440 G HN 0.336 nan 8.290 nan 0.000 0.545 441 P HA 0.033 nan 4.420 nan 0.000 0.219 441 P C 1.823 179.122 177.300 -0.002 0.000 1.150 441 P CA 0.688 63.787 63.100 -0.002 0.000 0.814 441 P CB -0.036 31.663 31.700 -0.001 0.000 0.787 442 C N -1.353 117.946 119.300 -0.002 0.000 2.425 442 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 442 C C 2.692 177.681 174.990 -0.002 0.000 1.280 442 C CA 0.790 59.807 59.018 -0.002 0.000 1.744 442 C CB -1.451 26.288 27.740 -0.002 0.000 1.989 442 C HN 0.108 nan 8.230 nan 0.000 0.491 443 V N 0.892 120.805 119.914 -0.003 0.000 2.548 443 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 443 V C 2.023 178.116 176.094 -0.003 0.000 1.055 443 V CA 1.972 64.270 62.300 -0.003 0.000 1.065 443 V CB -0.610 31.211 31.823 -0.004 0.000 0.681 443 V HN 0.518 nan 8.190 nan 0.000 0.462 444 D N 0.303 120.701 120.400 -0.002 0.000 2.264 444 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 444 D C 2.095 178.394 176.300 -0.002 0.000 0.966 444 D CA 1.421 55.419 54.000 -0.002 0.000 0.864 444 D CB 0.151 40.950 40.800 -0.002 0.000 0.933 444 D HN 0.483 nan 8.370 nan 0.000 0.499 445 A N 0.388 123.207 122.820 -0.002 0.000 1.911 445 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 445 A C 2.323 179.906 177.584 -0.001 0.000 1.189 445 A CA 0.251 52.288 52.037 -0.001 0.000 0.639 445 A CB -0.463 18.537 19.000 -0.001 0.000 0.839 445 A HN 0.118 nan 8.150 nan 0.000 0.449 446 L N -0.385 120.837 121.223 -0.001 0.000 2.056 446 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 446 L C 2.489 179.358 176.870 -0.001 0.000 1.078 446 L CA 0.902 55.741 54.840 -0.001 0.000 0.749 446 L CB -0.591 41.467 42.059 -0.002 0.000 0.901 446 L HN 0.340 nan 8.230 nan 0.000 0.433 447 L N -0.178 121.044 121.223 -0.002 0.000 2.083 447 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 447 L C 2.922 179.791 176.870 -0.001 0.000 1.083 447 L CA 1.557 56.396 54.840 -0.002 0.000 0.752 447 L CB -0.570 41.488 42.059 -0.002 0.000 0.899 447 L HN 0.417 nan 8.230 nan 0.000 0.433 448 S N 0.151 115.850 115.700 -0.001 0.000 2.399 448 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 448 S C 1.887 176.486 174.600 -0.001 0.000 1.022 448 S CA 0.856 59.055 58.200 -0.001 0.000 0.983 448 S CB -0.690 62.510 63.200 -0.001 0.000 0.803 448 S HN 0.423 nan 8.310 nan 0.000 0.480 449 L N 1.200 122.423 121.223 -0.001 0.000 2.450 449 L HA 0.025 4.365 4.340 -0.000 0.000 0.224 449 L C 1.664 178.534 176.870 -0.001 0.000 1.149 449 L CA 0.890 55.729 54.840 -0.001 0.000 0.816 449 L CB -0.517 41.541 42.059 -0.001 0.000 0.932 449 L HN 0.361 nan 8.230 nan 0.000 0.449 450 S N -1.347 114.352 115.700 -0.001 0.000 2.593 450 S HA 0.081 4.551 4.470 -0.000 0.000 0.236 450 S C 0.517 175.116 174.600 -0.001 0.000 0.991 450 S CA -0.477 57.723 58.200 -0.001 0.000 0.963 450 S CB 0.048 63.247 63.200 -0.001 0.000 0.865 450 S HN 0.506 nan 8.310 nan 0.000 0.488 451 E N 0.000 120.200 120.200 -0.001 0.000 2.725 451 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 451 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 451 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 451 E HN 0.000 nan 8.360 nan 0.000 0.440