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 1zmi_1_D DATA FIRST_RESID 1 DATA SEQUENCE cYcRIPAcIA GERRYXTcIY QGRLWAFcc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 173.655 174.090 -0.725 0.000 1.270 1 c CA 0.000 55.975 56.329 -0.589 0.000 1.963 1 c CB 0.000 42.061 42.510 -0.748 0.000 2.134 2 Y N -0.558 119.557 120.300 -0.308 0.000 2.562 2 Y HA 0.579 5.128 4.550 -0.000 0.000 0.345 2 Y C 0.028 175.886 175.900 -0.070 0.000 1.045 2 Y CA -0.696 57.321 58.100 -0.138 0.000 1.028 2 Y CB 1.174 39.580 38.460 -0.090 0.000 1.297 2 Y HN 0.761 nan 8.280 nan 0.000 0.463 3 c N 3.047 121.730 118.600 0.137 0.000 2.369 3 c HA 0.734 5.304 4.570 -0.001 0.000 0.358 3 c C -0.087 174.174 174.090 0.284 0.000 1.274 3 c CA -0.834 55.586 56.329 0.150 0.000 1.935 3 c CB -0.473 41.877 42.510 -0.267 0.000 2.431 3 c HN 0.716 nan 8.230 nan 0.000 0.545 4 R N 2.657 123.429 120.500 0.453 0.000 2.698 4 R HA 0.718 5.058 4.340 -0.001 0.000 0.275 4 R C -1.593 174.942 176.300 0.392 0.000 1.001 4 R CA -0.610 55.750 56.100 0.434 0.000 0.896 4 R CB 1.826 32.252 30.300 0.210 0.000 1.218 4 R HN 0.603 nan 8.270 nan 0.000 0.462 5 I N 2.962 123.681 120.570 0.249 0.000 2.436 5 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 5 I C -1.182 174.947 176.117 0.020 0.000 1.010 5 I CA -1.563 59.750 61.300 0.022 0.000 1.098 5 I CB 2.459 40.299 38.000 -0.266 0.000 1.266 5 I HN 0.610 nan 8.210 nan 0.000 0.434 6 P HA 0.378 nan 4.420 nan 0.000 0.245 6 P C -0.129 177.192 177.300 0.035 0.000 1.199 6 P CA 0.289 63.391 63.100 0.002 0.000 0.807 6 P CB 1.065 32.759 31.700 -0.011 0.000 1.002 7 A N -0.912 121.938 122.820 0.050 0.000 2.586 7 A HA 0.524 4.844 4.320 -0.001 0.000 0.290 7 A C -0.838 176.777 177.584 0.052 0.000 1.086 7 A CA -0.587 51.478 52.037 0.047 0.000 0.665 7 A CB 0.522 19.535 19.000 0.023 0.000 1.279 7 A HN 0.106 nan 8.150 nan 0.000 0.423 8 c N 0.574 119.199 118.600 0.041 0.000 2.657 8 c HA 0.537 5.107 4.570 -0.001 0.000 0.404 8 c C 0.661 174.761 174.090 0.017 0.000 1.291 8 c CA -0.149 56.200 56.329 0.034 0.000 2.218 8 c CB -0.815 41.710 42.510 0.024 0.000 2.687 8 c HN 0.539 nan 8.230 nan 0.000 0.634 9 I N 1.618 122.194 120.570 0.011 0.000 2.793 9 I HA 0.409 4.578 4.170 -0.001 0.000 0.313 9 I C 0.822 176.939 176.117 0.000 0.000 0.998 9 I CA -0.568 60.731 61.300 -0.002 0.000 1.140 9 I CB 0.780 38.769 38.000 -0.018 0.000 1.327 9 I HN 0.774 nan 8.210 nan 0.000 0.491 10 A N 2.994 125.813 122.820 -0.003 0.000 2.592 10 A HA 0.266 4.586 4.320 -0.001 0.000 0.250 10 A C 1.170 178.756 177.584 0.004 0.000 1.017 10 A CA 1.112 53.148 52.037 -0.001 0.000 0.794 10 A CB -0.957 18.041 19.000 -0.003 0.000 0.917 10 A HN 1.327 nan 8.150 nan 0.000 0.515 11 G N 1.903 110.709 108.800 0.009 0.000 2.213 11 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.226 11 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.226 11 G C 0.001 174.917 174.900 0.028 0.000 0.992 11 G CA 0.418 45.528 45.100 0.016 0.000 0.632 11 G HN 0.875 nan 8.290 nan 0.000 0.511 12 E N -0.442 119.775 120.200 0.028 0.000 2.222 12 E HA 0.782 5.131 4.350 -0.001 0.000 0.267 12 E C -0.083 176.536 176.600 0.031 0.000 0.963 12 E CA -0.941 55.486 56.400 0.045 0.000 0.837 12 E CB 1.439 31.165 29.700 0.044 0.000 1.183 12 E HN 0.131 nan 8.360 nan 0.000 0.403 13 R N 0.531 121.064 120.500 0.054 0.000 2.807 13 R HA 0.367 4.707 4.340 -0.001 0.000 0.276 13 R C -1.112 175.100 176.300 -0.145 0.000 0.979 13 R CA -0.782 55.276 56.100 -0.069 0.000 0.928 13 R CB 1.482 31.695 30.300 -0.145 0.000 1.191 13 R HN 0.357 nan 8.270 nan 0.000 0.471 14 R N 2.004 122.347 120.500 -0.261 0.000 2.349 14 R HA 0.361 4.701 4.340 -0.001 0.000 0.299 14 R C -0.992 175.070 176.300 -0.398 0.000 1.027 14 R CA -0.043 55.957 56.100 -0.167 0.000 0.958 14 R CB 0.509 30.771 30.300 -0.063 0.000 1.047 14 R HN 0.592 nan 8.270 nan 0.000 0.468 18 c N 3.041 121.762 118.600 0.201 0.000 2.401 18 c HA 0.675 5.245 4.570 -0.001 0.000 0.365 18 c C 0.550 174.797 174.090 0.262 0.000 1.250 18 c CA -0.896 55.511 56.329 0.129 0.000 2.131 18 c CB -0.716 41.839 42.510 0.075 0.000 2.445 18 c HN 0.768 nan 8.230 nan 0.000 0.550 19 I N 3.196 123.873 120.570 0.179 0.000 2.337 19 I HA 0.307 4.477 4.170 -0.001 0.000 0.285 19 I C -0.762 175.503 176.117 0.245 0.000 1.041 19 I CA -0.114 61.319 61.300 0.222 0.000 1.199 19 I CB 0.191 38.263 38.000 0.119 0.000 1.370 19 I HN 0.662 nan 8.210 nan 0.000 0.470 20 Y N 6.023 126.447 120.300 0.207 0.000 2.396 20 Y HA 0.243 4.792 4.550 -0.001 0.000 0.332 20 Y C 0.056 176.126 175.900 0.283 0.000 1.034 20 Y CA -0.806 57.349 58.100 0.093 0.000 1.057 20 Y CB 1.185 39.482 38.460 -0.272 0.000 1.220 20 Y HN 0.508 nan 8.280 nan 0.000 0.440 21 Q N 4.379 123.900 119.800 -0.466 0.000 2.457 21 Q HA -0.213 4.126 4.340 -0.001 0.000 0.283 21 Q C 1.052 177.023 176.000 -0.048 0.000 1.234 21 Q CA 1.667 57.268 55.803 -0.337 0.000 0.877 21 Q CB -1.703 26.749 28.738 -0.476 0.000 1.250 21 Q HN 1.659 nan 8.270 nan 0.000 0.481 22 G N -0.693 108.114 108.800 0.011 0.000 2.162 22 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 22 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 22 G C 0.185 175.124 174.900 0.065 0.000 0.976 22 G CA 0.739 45.860 45.100 0.035 0.000 0.655 22 G HN 0.392 nan 8.290 nan 0.000 0.533 23 R N -1.042 119.546 120.500 0.147 0.000 2.854 23 R HA 0.756 5.096 4.340 -0.001 0.000 0.271 23 R C 0.020 176.422 176.300 0.171 0.000 0.994 23 R CA -1.006 55.139 56.100 0.073 0.000 0.945 23 R CB 1.376 31.627 30.300 -0.081 0.000 1.194 23 R HN 0.132 nan 8.270 nan 0.000 0.476 24 L N 1.318 122.551 121.223 0.017 0.000 2.334 24 L HA 0.503 4.842 4.340 -0.001 0.000 0.277 24 L C -1.048 175.823 176.870 0.001 0.000 1.075 24 L CA -0.374 54.537 54.840 0.119 0.000 0.804 24 L CB 0.662 42.760 42.059 0.064 0.000 1.174 24 L HN 0.442 nan 8.230 nan 0.000 0.438 25 W N 0.736 122.098 121.300 0.103 0.000 3.032 25 W HA 0.651 5.311 4.660 -0.000 0.000 0.335 25 W C -0.283 176.313 176.519 0.129 0.000 1.154 25 W CA -0.734 56.682 57.345 0.118 0.000 1.204 25 W CB 1.553 31.103 29.460 0.151 0.000 1.416 25 W HN 0.455 nan 8.180 nan 0.000 0.521 26 A N 2.418 125.443 122.820 0.342 0.000 2.477 26 A HA 0.413 4.733 4.320 -0.001 0.000 0.246 26 A C -1.207 176.588 177.584 0.352 0.000 1.078 26 A CA -0.029 52.172 52.037 0.273 0.000 0.770 26 A CB -0.051 19.054 19.000 0.176 0.000 1.011 26 A HN 0.539 nan 8.150 nan 0.000 0.494 27 F N 3.075 123.120 119.950 0.158 0.000 2.391 27 F HA 0.502 5.028 4.527 -0.001 0.000 0.359 27 F C -0.294 175.611 175.800 0.174 0.000 1.122 27 F CA -1.124 56.961 58.000 0.141 0.000 1.120 27 F CB 0.738 39.807 39.000 0.115 0.000 1.142 27 F HN 0.525 nan 8.300 nan 0.000 0.483 28 c N 5.324 123.754 118.600 -0.282 0.000 2.408 28 c HA 0.764 5.334 4.570 -0.001 0.000 0.321 28 c C -0.425 173.523 174.090 -0.236 0.000 1.245 28 c CA -0.909 55.347 56.329 -0.122 0.000 1.523 28 c CB -0.183 42.336 42.510 0.014 0.000 2.178 28 c HN 0.967 nan 8.230 nan 0.000 0.488 29 c N 0.000 118.580 118.600 -0.033 0.000 0.000 29 c HA 0.000 4.570 4.570 -0.001 0.000 0.000 29 c CA 0.000 56.285 56.329 -0.074 0.000 0.000 29 c CB 0.000 42.380 42.510 -0.217 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000