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 1v9u_1_4 DATA FIRST_RESID 2 DATA SEQUENCE AQVSRQXXXX XXXXXXXXXX XXXNYFNINY FKDAASNGAS KL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.478 177.584 -0.177 0.000 1.274 2 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 2 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 3 Q N 1.049 120.766 119.800 -0.138 0.000 2.372 3 Q HA 0.834 5.174 4.340 -0.000 0.000 0.273 3 Q C -0.512 175.390 176.000 -0.163 0.000 1.078 3 Q CA -0.936 54.740 55.803 -0.213 0.000 0.806 3 Q CB 2.312 30.997 28.738 -0.089 0.000 1.332 3 Q HN 1.465 nan 8.270 nan 0.000 0.435 4 V N -1.211 118.562 119.914 -0.234 0.000 3.184 4 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 4 V C -0.302 175.918 176.094 0.209 0.000 1.243 4 V CA -0.954 61.347 62.300 0.002 0.000 1.058 4 V CB 1.394 33.236 31.823 0.033 0.000 1.183 4 V HN 0.840 nan 8.190 nan 0.000 0.471 5 S N 0.276 116.084 115.700 0.179 0.000 2.593 5 S HA 0.809 5.279 4.470 -0.000 0.000 0.297 5 S C -0.230 174.456 174.600 0.144 0.000 1.112 5 S CA -0.598 57.696 58.200 0.157 0.000 1.043 5 S CB 1.284 64.536 63.200 0.086 0.000 1.054 5 S HN 1.244 nan 8.310 nan 0.000 0.516 6 R N 1.093 121.639 120.500 0.077 0.000 3.482 6 R HA 0.656 4.996 4.340 -0.000 0.000 0.231 6 R C -0.007 176.297 176.300 0.007 0.000 1.451 6 R CA -0.140 55.975 56.100 0.025 0.000 0.961 6 R CB -0.865 29.402 30.300 -0.055 0.000 1.579 6 R HN 0.662 nan 8.270 nan 0.000 0.491 26 Y N -0.943 119.396 120.300 0.064 0.000 2.558 26 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 26 Y C -1.273 174.745 175.900 0.196 0.000 1.125 26 Y CA -1.600 56.561 58.100 0.103 0.000 1.039 26 Y CB 0.311 38.830 38.460 0.097 0.000 1.331 26 Y HN 0.515 nan 8.280 nan 0.000 0.456 27 F N 2.885 122.755 119.950 -0.133 0.000 2.380 27 F HA 0.808 5.335 4.527 -0.000 0.000 0.321 27 F C -0.815 174.841 175.800 -0.241 0.000 1.103 27 F CA -0.568 57.288 58.000 -0.241 0.000 1.067 27 F CB 1.609 40.551 39.000 -0.096 0.000 1.265 27 F HN 0.852 nan 8.300 nan 0.000 0.517 28 N N 3.104 121.488 118.700 -0.528 0.000 4.190 28 N HA 0.220 4.960 4.740 -0.000 0.000 0.184 28 N C -1.963 173.189 175.510 -0.597 0.000 1.230 28 N CA -0.854 51.867 53.050 -0.548 0.000 0.927 28 N CB 0.794 39.172 38.487 -0.181 0.000 1.653 28 N HN 0.759 nan 8.380 nan 0.000 0.832 29 I N -0.786 119.280 120.570 -0.840 0.000 2.797 29 I HA 0.553 4.723 4.170 -0.000 0.000 0.307 29 I C -0.608 175.039 176.117 -0.783 0.000 1.033 29 I CA -0.895 59.995 61.300 -0.684 0.000 1.071 29 I CB 1.414 39.006 38.000 -0.679 0.000 1.255 29 I HN 0.523 nan 8.210 nan 0.000 0.445 30 N N 3.157 121.565 118.700 -0.487 0.000 2.422 30 N HA 0.282 5.022 4.740 -0.000 0.000 0.264 30 N C -0.458 174.817 175.510 -0.393 0.000 1.063 30 N CA -0.374 52.481 53.050 -0.326 0.000 0.959 30 N CB 0.896 39.316 38.487 -0.111 0.000 1.087 30 N HN 0.540 nan 8.380 nan 0.000 0.483 31 Y N 0.629 120.794 120.300 -0.225 0.000 2.523 31 Y HA 0.161 4.711 4.550 0.000 0.000 0.279 31 Y C 0.038 175.633 175.900 -0.509 0.000 1.139 31 Y CA 0.024 57.886 58.100 -0.396 0.000 1.296 31 Y CB 0.107 38.236 38.460 -0.551 0.000 1.045 31 Y HN 0.425 nan 8.280 nan 0.000 0.538 32 F N 1.121 121.142 119.950 0.118 0.000 2.422 32 F HA 0.297 4.824 4.527 -0.000 0.000 0.333 32 F C 1.380 177.195 175.800 0.025 0.000 1.095 32 F CA -1.752 56.289 58.000 0.068 0.000 1.038 32 F CB 1.128 40.168 39.000 0.066 0.000 1.156 32 F HN -0.226 nan 8.300 nan 0.000 0.483 33 K N 0.950 121.509 120.400 0.265 0.000 2.574 33 K HA -0.073 4.247 4.320 -0.000 0.000 0.193 33 K C -0.691 175.973 176.600 0.106 0.000 1.035 33 K CA 0.981 57.350 56.287 0.137 0.000 0.982 33 K CB -0.140 32.428 32.500 0.114 0.000 0.795 33 K HN 0.563 nan 8.250 nan 0.000 0.491 34 D N -1.156 119.321 120.400 0.127 0.000 2.433 34 D HA 0.302 4.942 4.640 -0.000 0.000 0.236 34 D C 0.450 176.781 176.300 0.052 0.000 1.026 34 D CA 0.017 54.056 54.000 0.064 0.000 0.884 34 D CB 2.027 42.844 40.800 0.028 0.000 1.384 34 D HN 0.006 nan 8.370 nan 0.000 0.477 35 A N 1.746 124.583 122.820 0.028 0.000 1.852 35 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 35 A C 1.984 179.581 177.584 0.021 0.000 1.215 35 A CA 2.975 55.024 52.037 0.021 0.000 0.641 35 A CB -1.084 17.922 19.000 0.011 0.000 0.838 35 A HN 0.628 nan 8.150 nan 0.000 0.450 36 A N -0.945 121.878 122.820 0.006 0.000 1.948 36 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 36 A C 2.379 179.962 177.584 -0.001 0.000 1.177 36 A CA 2.250 54.285 52.037 -0.002 0.000 0.636 36 A CB -1.055 17.934 19.000 -0.019 0.000 0.815 36 A HN 0.534 nan 8.150 nan 0.000 0.449 37 S N 0.660 116.354 115.700 -0.010 0.000 2.440 37 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 37 S C 0.874 175.533 174.600 0.098 0.000 1.014 37 S CA 0.422 58.615 58.200 -0.011 0.000 0.980 37 S CB -0.599 62.562 63.200 -0.064 0.000 0.775 37 S HN 0.669 nan 8.310 nan 0.000 0.499 38 N N 1.504 120.262 118.700 0.097 0.000 2.305 38 N HA 0.098 4.838 4.740 -0.000 0.000 0.232 38 N C 0.840 176.402 175.510 0.086 0.000 1.274 38 N CA 0.591 53.700 53.050 0.098 0.000 0.870 38 N CB 0.080 38.601 38.487 0.057 0.000 1.105 38 N HN 0.295 nan 8.380 nan 0.000 0.436 39 G N -0.455 108.401 108.800 0.093 0.000 2.479 39 G HA2 0.391 4.351 3.960 -0.000 0.000 0.275 39 G HA3 0.391 4.351 3.960 -0.000 0.000 0.275 39 G C -0.216 174.722 174.900 0.063 0.000 1.421 39 G CA -0.023 45.129 45.100 0.087 0.000 1.059 39 G HN 0.700 nan 8.290 nan 0.000 0.535 40 A N -0.854 122.003 122.820 0.060 0.000 2.386 40 A HA 0.555 4.875 4.320 -0.000 0.000 0.248 40 A C 0.982 178.594 177.584 0.046 0.000 1.082 40 A CA 0.019 52.084 52.037 0.046 0.000 0.789 40 A CB 0.118 19.142 19.000 0.041 0.000 1.025 40 A HN 0.669 nan 8.150 nan 0.000 0.490 41 S N 0.387 116.108 115.700 0.035 0.000 2.634 41 S HA 0.254 4.724 4.470 -0.000 0.000 0.254 41 S C 0.610 175.232 174.600 0.037 0.000 1.299 41 S CA -0.305 57.914 58.200 0.031 0.000 0.974 41 S CB 0.283 63.496 63.200 0.022 0.000 1.001 41 S HN 0.681 nan 8.310 nan 0.000 0.584 42 K N -0.605 119.815 120.400 0.033 0.000 2.380 42 K HA 0.682 5.002 4.320 -0.000 0.000 0.243 42 K C -1.176 175.440 176.600 0.026 0.000 1.071 42 K CA -0.693 55.616 56.287 0.037 0.000 0.942 42 K CB 0.284 32.808 32.500 0.040 0.000 1.324 42 K HN 0.212 nan 8.250 nan 0.000 0.517 43 L N 0.000 121.238 121.223 0.024 0.000 2.949 43 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 43 L CA 0.000 54.851 54.840 0.018 0.000 0.813 43 L CB 0.000 42.069 42.059 0.016 0.000 0.961 43 L HN 0.000 nan 8.230 nan 0.000 0.502