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 3lo9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGRLXAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.466 177.584 -0.197 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.129 0.000 0.836 1 A CB 0.000 18.847 19.000 -0.254 0.000 0.831 2 c N -0.498 117.875 118.600 -0.378 0.000 2.397 2 c HA 0.883 5.469 4.570 0.026 0.000 0.343 2 c C -1.002 172.713 174.090 -0.625 0.000 1.188 2 c CA -0.360 55.693 56.329 -0.460 0.000 1.992 2 c CB 0.249 42.345 42.510 -0.691 0.000 2.358 2 c HN 0.608 nan 8.230 nan 0.000 0.518 3 Y N -0.426 119.749 120.300 -0.207 0.000 2.470 3 Y HA 0.380 4.944 4.550 0.022 0.000 0.341 3 Y C -0.055 175.877 175.900 0.053 0.000 1.021 3 Y CA -0.640 57.444 58.100 -0.027 0.000 1.025 3 Y CB 1.074 39.510 38.460 -0.039 0.000 1.266 3 Y HN 0.613 nan 8.280 nan 0.000 0.448 4 c N 4.463 123.241 118.600 0.296 0.000 2.373 4 c HA 0.559 5.145 4.570 0.026 0.000 0.354 4 c C 0.223 174.405 174.090 0.153 0.000 1.249 4 c CA -0.674 55.811 56.329 0.259 0.000 1.784 4 c CB -1.264 41.359 42.510 0.188 0.000 2.408 4 c HN 0.721 nan 8.230 nan 0.000 0.542 5 R N 3.013 123.586 120.500 0.122 0.000 2.807 5 R HA 0.788 5.144 4.340 0.026 0.000 0.276 5 R C -1.232 175.096 176.300 0.047 0.000 0.979 5 R CA -0.690 55.448 56.100 0.064 0.000 0.928 5 R CB 1.972 32.296 30.300 0.040 0.000 1.191 5 R HN 0.577 nan 8.270 nan 0.000 0.471 6 I N 2.106 122.691 120.570 0.025 0.000 2.608 6 I HA 0.300 4.485 4.170 0.026 0.000 0.295 6 I C -1.281 174.840 176.117 0.007 0.000 1.049 6 I CA -1.780 59.532 61.300 0.021 0.000 1.063 6 I CB 2.743 40.758 38.000 0.024 0.000 1.248 6 I HN 0.588 nan 8.210 nan 0.000 0.424 7 P HA 0.336 nan 4.420 nan 0.000 0.239 7 P C -0.278 177.029 177.300 0.010 0.000 1.188 7 P CA 0.327 63.433 63.100 0.010 0.000 0.794 7 P CB 0.799 32.502 31.700 0.005 0.000 0.937 8 A N -1.098 121.725 122.820 0.004 0.000 2.601 8 A HA 0.478 4.814 4.320 0.026 0.000 0.291 8 A C -0.758 176.822 177.584 -0.008 0.000 1.075 8 A CA -0.617 51.420 52.037 -0.000 0.000 0.671 8 A CB 0.359 19.354 19.000 -0.008 0.000 1.277 8 A HN 0.076 nan 8.150 nan 0.000 0.417 9 c N 0.993 119.586 118.600 -0.013 0.000 2.703 9 c HA 0.463 5.049 4.570 0.026 0.000 0.411 9 c C 1.067 175.137 174.090 -0.033 0.000 1.290 9 c CA 0.101 56.416 56.329 -0.023 0.000 2.054 9 c CB -1.154 41.335 42.510 -0.034 0.000 2.732 9 c HN 0.730 nan 8.230 nan 0.000 0.650 10 I N 0.747 121.291 120.570 -0.043 0.000 3.062 10 I HA 0.698 4.884 4.170 0.026 0.000 0.318 10 I C 0.525 176.618 176.117 -0.039 0.000 1.026 10 I CA -0.694 60.578 61.300 -0.047 0.000 1.096 10 I CB 0.647 38.606 38.000 -0.068 0.000 1.348 10 I HN 0.670 nan 8.210 nan 0.000 0.543 11 A N 2.313 125.112 122.820 -0.035 0.000 2.565 11 A HA 0.402 4.738 4.320 0.026 0.000 0.237 11 A C 1.304 178.874 177.584 -0.024 0.000 1.053 11 A CA 0.628 52.648 52.037 -0.028 0.000 0.755 11 A CB -0.913 18.073 19.000 -0.025 0.000 0.980 11 A HN 1.901 nan 8.150 nan 0.000 0.506 12 G N 1.445 110.235 108.800 -0.016 0.000 2.199 12 G HA2 -0.201 3.774 3.960 0.026 0.000 0.254 12 G HA3 -0.201 3.774 3.960 0.026 0.000 0.254 12 G C 0.048 174.953 174.900 0.008 0.000 0.982 12 G CA 0.637 45.734 45.100 -0.004 0.000 0.632 12 G HN 0.889 nan 8.290 nan 0.000 0.529 13 E N -0.044 120.155 120.200 -0.001 0.000 2.232 13 E HA 0.737 5.103 4.350 0.026 0.000 0.264 13 E C 0.169 176.756 176.600 -0.022 0.000 0.973 13 E CA -0.987 55.422 56.400 0.015 0.000 0.849 13 E CB 1.081 30.784 29.700 0.005 0.000 1.198 13 E HN 0.139 nan 8.360 nan 0.000 0.407 14 R N 1.068 121.543 120.500 -0.042 0.000 2.854 14 R HA 0.402 4.758 4.340 0.026 0.000 0.271 14 R C -0.518 175.567 176.300 -0.358 0.000 0.996 14 R CA -0.968 54.973 56.100 -0.264 0.000 0.961 14 R CB 1.611 31.617 30.300 -0.490 0.000 1.182 14 R HN 0.454 nan 8.270 nan 0.000 0.479 15 R N 1.417 121.706 120.500 -0.353 0.000 2.216 15 R HA 0.171 4.527 4.340 0.026 0.000 0.332 15 R C -0.325 175.770 176.300 -0.341 0.000 1.056 15 R CA 0.203 56.170 56.100 -0.222 0.000 0.901 15 R CB 0.331 30.575 30.300 -0.094 0.000 1.039 15 R HN 0.594 nan 8.270 nan 0.000 0.456 16 Y N 2.885 123.216 120.300 0.053 0.000 2.467 16 Y HA 0.386 4.950 4.550 0.025 0.000 0.250 16 Y C 1.081 177.090 175.900 0.182 0.000 1.155 16 Y CA 0.458 58.618 58.100 0.099 0.000 1.249 16 Y CB 1.704 40.215 38.460 0.084 0.000 1.146 16 Y HN 0.860 nan 8.280 nan 0.000 0.524 17 G N -1.074 107.924 108.800 0.330 0.000 2.393 17 G HA2 0.413 4.388 3.960 0.026 0.000 0.264 17 G HA3 0.413 4.388 3.960 0.026 0.000 0.264 17 G C -1.336 173.703 174.900 0.232 0.000 1.221 17 G CA -0.659 44.600 45.100 0.265 0.000 0.912 17 G HN -0.214 nan 8.290 nan 0.000 0.483 18 T N -0.534 114.109 114.554 0.148 0.000 2.933 18 T HA 0.560 4.926 4.350 0.026 0.000 0.305 18 T C -0.781 173.941 174.700 0.038 0.000 1.092 18 T CA -0.264 61.899 62.100 0.105 0.000 1.008 18 T CB 1.343 70.249 68.868 0.064 0.000 1.102 18 T HN 0.818 nan 8.240 nan 0.000 0.469 19 c N 2.872 121.510 118.600 0.065 0.000 2.376 19 c HA 0.720 5.306 4.570 0.026 0.000 0.335 19 c C 0.043 174.170 174.090 0.062 0.000 1.229 19 c CA -0.998 55.346 56.329 0.025 0.000 1.867 19 c CB -0.244 42.304 42.510 0.062 0.000 2.319 19 c HN 0.786 nan 8.230 nan 0.000 0.515 20 I N 2.459 123.062 120.570 0.056 0.000 2.382 20 I HA 0.312 4.497 4.170 0.026 0.000 0.286 20 I C -0.969 175.223 176.117 0.125 0.000 1.002 20 I CA -0.336 61.007 61.300 0.073 0.000 1.135 20 I CB 0.768 38.785 38.000 0.029 0.000 1.288 20 I HN 0.687 nan 8.210 nan 0.000 0.448 21 Y N 6.497 126.800 120.300 0.004 0.000 2.332 21 Y HA 0.246 4.801 4.550 0.009 0.000 0.326 21 Y C 0.057 175.961 175.900 0.007 0.000 0.978 21 Y CA -0.701 57.402 58.100 0.006 0.000 1.205 21 Y CB 0.974 39.444 38.460 0.016 0.000 1.131 21 Y HN 0.588 nan 8.280 nan 0.000 0.462 22 Q N 4.701 124.210 119.800 -0.485 0.000 2.423 22 Q HA -0.251 4.105 4.340 0.026 0.000 0.332 22 Q C 1.075 176.958 176.000 -0.195 0.000 1.355 22 Q CA 1.529 57.065 55.803 -0.445 0.000 0.947 22 Q CB -1.829 26.453 28.738 -0.759 0.000 1.189 22 Q HN 1.542 nan 8.270 nan 0.000 0.418 23 G N -0.520 108.224 108.800 -0.093 0.000 2.176 23 G HA2 -0.324 3.652 3.960 0.026 0.000 0.253 23 G HA3 -0.324 3.652 3.960 0.026 0.000 0.253 23 G C 0.122 175.030 174.900 0.014 0.000 0.979 23 G CA 0.405 45.486 45.100 -0.032 0.000 0.641 23 G HN 0.401 nan 8.290 nan 0.000 0.530 24 R N -0.566 119.966 120.500 0.054 0.000 2.637 24 R HA 0.786 5.142 4.340 0.026 0.000 0.291 24 R C 0.201 176.563 176.300 0.104 0.000 0.963 24 R CA -0.782 55.378 56.100 0.099 0.000 0.901 24 R CB 1.593 31.994 30.300 0.169 0.000 1.160 24 R HN 0.180 nan 8.270 nan 0.000 0.457 28 F N 2.705 122.695 119.950 0.066 0.000 2.390 28 F HA 0.591 5.132 4.527 0.023 0.000 0.361 28 F C -0.095 175.787 175.800 0.136 0.000 1.124 28 F CA -0.979 57.076 58.000 0.092 0.000 1.149 28 F CB 0.614 39.667 39.000 0.088 0.000 1.160 28 F HN 0.656 nan 8.300 nan 0.000 0.501 29 c N 5.189 123.650 118.600 -0.231 0.000 2.379 29 c HA 0.773 5.358 4.570 0.026 0.000 0.323 29 c C -0.328 173.662 174.090 -0.166 0.000 1.262 29 c CA -0.882 55.382 56.329 -0.109 0.000 1.581 29 c CB -0.134 42.374 42.510 -0.002 0.000 2.221 29 c HN 0.957 nan 8.230 nan 0.000 0.497 30 c N 0.000 118.632 118.600 0.054 0.000 2.653 30 c HA 0.000 4.586 4.570 0.026 0.000 0.325 30 c CA 0.000 56.343 56.329 0.024 0.000 1.963 30 c CB 0.000 42.422 42.510 -0.146 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568