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 2pm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcYcRIPAcI AGEKKYGTcI YQGKLWAFcc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 175.883 176.300 -0.694 0.000 2.045 1 D CA 0.000 53.743 54.000 -0.429 0.000 0.868 1 D CB 0.000 40.562 40.800 -0.397 0.000 0.688 2 c N 1.145 119.351 118.600 -0.658 0.000 2.366 2 c HA 0.832 5.403 4.570 0.001 0.000 0.345 2 c C -0.830 172.847 174.090 -0.688 0.000 1.209 2 c CA -0.480 55.393 56.329 -0.760 0.000 2.050 2 c CB -0.299 41.661 42.510 -0.917 0.000 2.359 2 c HN 0.396 nan 8.230 nan 0.000 0.527 3 Y N -0.591 119.554 120.300 -0.259 0.000 2.588 3 Y HA 0.489 5.042 4.550 0.005 0.000 0.343 3 Y C -0.090 175.824 175.900 0.024 0.000 1.065 3 Y CA -1.113 56.945 58.100 -0.069 0.000 1.038 3 Y CB 0.804 39.235 38.460 -0.049 0.000 1.297 3 Y HN 0.589 nan 8.280 nan 0.000 0.467 4 c N 2.690 121.430 118.600 0.233 0.000 2.295 4 c HA 0.738 5.308 4.570 0.001 0.000 0.331 4 c C 0.029 174.330 174.090 0.352 0.000 1.280 4 c CA -0.834 55.635 56.329 0.234 0.000 1.746 4 c CB -0.323 42.117 42.510 -0.116 0.000 2.328 4 c HN 0.662 nan 8.230 nan 0.000 0.521 5 R N 2.500 123.316 120.500 0.526 0.000 2.744 5 R HA 0.765 5.105 4.340 0.001 0.000 0.279 5 R C -1.411 175.140 176.300 0.418 0.000 0.977 5 R CA -0.623 55.775 56.100 0.497 0.000 0.906 5 R CB 2.008 32.460 30.300 0.253 0.000 1.197 5 R HN 0.632 nan 8.270 nan 0.000 0.463 6 I N 2.667 123.345 120.570 0.181 0.000 2.545 6 I HA 0.295 4.466 4.170 0.001 0.000 0.292 6 I C -1.193 174.895 176.117 -0.048 0.000 1.040 6 I CA -1.693 59.542 61.300 -0.107 0.000 1.068 6 I CB 2.623 40.293 38.000 -0.551 0.000 1.251 6 I HN 0.583 nan 8.210 nan 0.000 0.424 7 P HA 0.278 nan 4.420 nan 0.000 0.230 7 P C -0.120 177.185 177.300 0.008 0.000 1.168 7 P CA 0.412 63.487 63.100 -0.041 0.000 0.793 7 P CB 0.795 32.473 31.700 -0.036 0.000 0.851 8 A N -1.112 121.731 122.820 0.038 0.000 2.601 8 A HA 0.481 4.802 4.320 0.001 0.000 0.291 8 A C -0.756 176.869 177.584 0.069 0.000 1.075 8 A CA -0.636 51.432 52.037 0.052 0.000 0.671 8 A CB 0.422 19.439 19.000 0.028 0.000 1.277 8 A HN 0.102 nan 8.150 nan 0.000 0.417 9 c N 1.114 119.755 118.600 0.068 0.000 2.679 9 c HA 0.422 4.993 4.570 0.001 0.000 0.417 9 c C 1.086 175.204 174.090 0.046 0.000 1.302 9 c CA 0.174 56.542 56.329 0.065 0.000 1.973 9 c CB -1.570 40.969 42.510 0.048 0.000 2.715 9 c HN 0.700 nan 8.230 nan 0.000 0.628 10 I N 0.880 121.479 120.570 0.049 0.000 3.210 10 I HA 0.712 4.883 4.170 0.001 0.000 0.316 10 I C 0.591 176.725 176.117 0.029 0.000 1.067 10 I CA -0.823 60.499 61.300 0.036 0.000 1.047 10 I CB 0.435 38.457 38.000 0.037 0.000 1.352 10 I HN 0.641 nan 8.210 nan 0.000 0.565 11 A N 1.726 124.559 122.820 0.022 0.000 2.566 11 A HA 0.391 4.712 4.320 0.001 0.000 0.245 11 A C 1.237 178.834 177.584 0.022 0.000 1.056 11 A CA 0.644 52.691 52.037 0.017 0.000 0.757 11 A CB -1.252 17.756 19.000 0.013 0.000 0.979 11 A HN 1.851 nan 8.150 nan 0.000 0.508 12 G N 1.832 110.644 108.800 0.019 0.000 2.175 12 G HA2 -0.177 3.784 3.960 0.001 0.000 0.244 12 G HA3 -0.177 3.784 3.960 0.001 0.000 0.244 12 G C -0.071 174.847 174.900 0.030 0.000 0.982 12 G CA 0.470 45.583 45.100 0.023 0.000 0.641 12 G HN 0.872 nan 8.290 nan 0.000 0.527 13 E N -0.201 120.019 120.200 0.032 0.000 2.227 13 E HA 0.634 4.985 4.350 0.001 0.000 0.268 13 E C -0.365 176.249 176.600 0.023 0.000 0.907 13 E CA -0.840 55.584 56.400 0.040 0.000 0.786 13 E CB 1.954 31.688 29.700 0.056 0.000 1.191 13 E HN 0.193 nan 8.360 nan 0.000 0.411 14 K N 1.871 122.289 120.400 0.031 0.000 2.324 14 K HA 0.275 4.596 4.320 0.001 0.000 0.253 14 K C -1.018 175.515 176.600 -0.111 0.000 0.932 14 K CA -0.753 55.492 56.287 -0.070 0.000 0.799 14 K CB 1.458 33.888 32.500 -0.117 0.000 1.154 14 K HN 0.249 nan 8.250 nan 0.000 0.425 15 K N 3.412 123.707 120.400 -0.175 0.000 2.297 15 K HA 0.097 4.418 4.320 0.001 0.000 0.286 15 K C -0.663 175.803 176.600 -0.224 0.000 1.053 15 K CA -0.014 56.222 56.287 -0.084 0.000 0.940 15 K CB 0.467 32.950 32.500 -0.029 0.000 1.019 15 K HN 0.621 nan 8.250 nan 0.000 0.475 16 Y N 2.011 122.360 120.300 0.080 0.000 2.481 16 Y HA 0.267 4.818 4.550 0.000 0.000 0.247 16 Y C 0.895 176.925 175.900 0.218 0.000 1.151 16 Y CA 0.275 58.456 58.100 0.135 0.000 1.238 16 Y CB 1.776 40.312 38.460 0.127 0.000 1.179 16 Y HN 0.886 nan 8.280 nan 0.000 0.524 17 G N -0.458 108.556 108.800 0.357 0.000 2.399 17 G HA2 0.371 4.332 3.960 0.001 0.000 0.256 17 G HA3 0.371 4.332 3.960 0.001 0.000 0.256 17 G C -1.095 173.963 174.900 0.264 0.000 1.236 17 G CA -0.233 45.024 45.100 0.263 0.000 0.914 17 G HN 0.019 nan 8.290 nan 0.000 0.482 18 T N -2.862 111.798 114.554 0.177 0.000 2.864 18 T HA 0.677 5.028 4.350 0.001 0.000 0.299 18 T C -0.634 174.133 174.700 0.112 0.000 1.166 18 T CA -0.424 61.787 62.100 0.185 0.000 1.007 18 T CB 1.469 70.421 68.868 0.141 0.000 1.219 18 T HN 1.305 nan 8.240 nan 0.000 0.506 19 c N 1.036 119.753 118.600 0.194 0.000 2.614 19 c HA 0.774 5.345 4.570 0.001 0.000 0.320 19 c C -0.253 173.984 174.090 0.246 0.000 1.200 19 c CA -1.039 55.360 56.329 0.117 0.000 1.700 19 c CB 0.459 42.992 42.510 0.038 0.000 2.275 19 c HN 0.905 nan 8.230 nan 0.000 0.492 20 I N 2.223 122.899 120.570 0.178 0.000 2.382 20 I HA 0.455 4.626 4.170 0.001 0.000 0.286 20 I C -1.030 175.244 176.117 0.261 0.000 1.002 20 I CA -0.218 61.231 61.300 0.249 0.000 1.135 20 I CB 0.948 39.035 38.000 0.146 0.000 1.288 20 I HN 0.673 nan 8.210 nan 0.000 0.448 21 Y N 5.362 125.778 120.300 0.194 0.000 2.482 21 Y HA 0.216 4.766 4.550 -0.000 0.000 0.334 21 Y C -0.096 175.983 175.900 0.298 0.000 1.091 21 Y CA -0.976 57.172 58.100 0.080 0.000 1.027 21 Y CB 1.420 39.700 38.460 -0.300 0.000 1.306 21 Y HN 0.661 nan 8.280 nan 0.000 0.446 22 Q N 4.274 123.865 119.800 -0.348 0.000 2.457 22 Q HA -0.231 4.109 4.340 0.001 0.000 0.283 22 Q C 0.994 176.991 176.000 -0.004 0.000 1.234 22 Q CA 1.407 57.058 55.803 -0.254 0.000 0.877 22 Q CB -1.520 27.015 28.738 -0.339 0.000 1.250 22 Q HN 1.626 nan 8.270 nan 0.000 0.481 23 G N -0.519 108.308 108.800 0.044 0.000 2.155 23 G HA2 -0.345 3.616 3.960 0.001 0.000 0.257 23 G HA3 -0.345 3.616 3.960 0.001 0.000 0.257 23 G C -0.041 174.902 174.900 0.072 0.000 0.983 23 G CA 1.020 46.150 45.100 0.050 0.000 0.676 23 G HN 0.345 nan 8.290 nan 0.000 0.528 24 K N -0.855 119.637 120.400 0.154 0.000 2.444 24 K HA 0.706 5.027 4.320 0.001 0.000 0.252 24 K C -0.494 176.209 176.600 0.170 0.000 0.993 24 K CA -1.094 55.234 56.287 0.068 0.000 0.847 24 K CB 2.220 34.651 32.500 -0.115 0.000 1.340 24 K HN 0.034 nan 8.250 nan 0.000 0.446 25 L N 2.176 123.424 121.223 0.041 0.000 2.292 25 L HA 0.398 4.739 4.340 0.001 0.000 0.284 25 L C -1.395 175.509 176.870 0.057 0.000 1.065 25 L CA -0.338 54.582 54.840 0.134 0.000 0.806 25 L CB 0.411 42.509 42.059 0.065 0.000 1.175 25 L HN 0.591 nan 8.230 nan 0.000 0.431 26 W N 2.570 123.929 121.300 0.098 0.000 2.799 26 W HA 0.637 5.296 4.660 -0.002 0.000 0.349 26 W C -0.036 176.557 176.519 0.123 0.000 1.100 26 W CA -0.556 56.857 57.345 0.113 0.000 1.174 26 W CB 1.570 31.115 29.460 0.141 0.000 1.427 26 W HN 0.485 nan 8.180 nan 0.000 0.547 27 A N 2.151 125.181 122.820 0.351 0.000 2.366 27 A HA 0.504 4.825 4.320 0.001 0.000 0.272 27 A C -1.386 176.417 177.584 0.365 0.000 1.135 27 A CA -0.356 51.849 52.037 0.280 0.000 0.804 27 A CB -0.013 19.100 19.000 0.188 0.000 1.064 27 A HN 0.507 nan 8.150 nan 0.000 0.499 28 F N 3.259 123.305 119.950 0.159 0.000 2.390 28 F HA 0.484 5.012 4.527 0.002 0.000 0.361 28 F C -0.287 175.612 175.800 0.164 0.000 1.124 28 F CA -1.163 56.922 58.000 0.141 0.000 1.149 28 F CB 0.446 39.514 39.000 0.113 0.000 1.160 28 F HN 0.516 nan 8.300 nan 0.000 0.501 29 c N 5.260 123.753 118.600 -0.178 0.000 2.417 29 c HA 0.746 5.317 4.570 0.001 0.000 0.324 29 c C -0.280 173.650 174.090 -0.266 0.000 1.240 29 c CA -0.887 55.387 56.329 -0.092 0.000 1.632 29 c CB -0.075 42.462 42.510 0.046 0.000 2.241 29 c HN 0.959 nan 8.230 nan 0.000 0.499 30 c N 0.000 118.541 118.600 -0.099 0.000 2.653 30 c HA 0.000 4.571 4.570 0.001 0.000 0.325 30 c CA 0.000 56.219 56.329 -0.183 0.000 1.963 30 c CB 0.000 42.304 42.510 -0.343 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568