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 1vf5_1_G DATA FIRST_RESID 9 DATA SEQUENCE LVLGLVFATL GGLFYAAYQQ YKR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.889 176.870 0.032 0.000 1.165 9 L CA 0.000 54.858 54.840 0.030 0.000 0.813 9 L CB 0.000 42.072 42.059 0.021 0.000 0.961 10 V N 2.791 122.720 119.914 0.025 0.000 2.548 10 V HA -0.097 4.023 4.120 0.000 0.000 0.249 10 V C 2.654 178.763 176.094 0.025 0.000 1.055 10 V CA 1.528 63.837 62.300 0.016 0.000 1.065 10 V CB -0.728 31.097 31.823 0.004 0.000 0.681 10 V HN 0.423 nan 8.190 nan 0.000 0.462 11 L N 1.314 122.565 121.223 0.047 0.000 2.079 11 L HA -0.087 4.253 4.340 0.000 0.000 0.210 11 L C 2.701 179.667 176.870 0.159 0.000 1.081 11 L CA 2.389 57.282 54.840 0.089 0.000 0.752 11 L CB -2.495 39.642 42.059 0.129 0.000 0.896 11 L HN 0.419 nan 8.230 nan 0.000 0.433 12 G N 0.194 109.070 108.800 0.126 0.000 2.476 12 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 12 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 12 G C 1.842 176.818 174.900 0.127 0.000 1.164 12 G CA 0.752 45.932 45.100 0.134 0.000 0.768 12 G HN 0.288 nan 8.290 nan 0.000 0.560 13 L N 0.705 121.970 121.223 0.070 0.000 1.989 13 L HA -0.167 4.173 4.340 0.000 0.000 0.211 13 L C 3.210 180.096 176.870 0.026 0.000 1.071 13 L CA 1.896 56.761 54.840 0.041 0.000 0.749 13 L CB -0.522 41.544 42.059 0.011 0.000 0.890 13 L HN 0.282 nan 8.230 nan 0.000 0.431 14 V N -1.640 118.262 119.914 -0.020 0.000 2.252 14 V HA -0.398 3.722 4.120 0.000 0.000 0.255 14 V C 2.171 178.151 176.094 -0.191 0.000 1.071 14 V CA 2.447 64.658 62.300 -0.149 0.000 1.050 14 V CB -1.150 30.509 31.823 -0.273 0.000 0.654 14 V HN 0.324 nan 8.190 nan 0.000 0.448 15 F N 1.382 121.331 119.950 -0.002 0.000 2.206 15 F HA 0.284 4.811 4.527 0.000 0.000 0.298 15 F C 2.739 178.548 175.800 0.015 0.000 1.090 15 F CA 1.368 59.370 58.000 0.003 0.000 1.323 15 F CB -0.778 38.226 39.000 0.007 0.000 1.028 15 F HN 0.281 nan 8.300 nan 0.000 0.492 16 A N -0.672 122.263 122.820 0.191 0.000 2.225 16 A HA -0.120 4.200 4.320 0.000 0.000 0.215 16 A C 1.986 179.616 177.584 0.077 0.000 1.164 16 A CA 1.951 54.063 52.037 0.125 0.000 0.710 16 A CB -1.051 18.004 19.000 0.092 0.000 0.780 16 A HN 0.350 nan 8.150 nan 0.000 0.473 17 T N -0.809 113.768 114.554 0.038 0.000 3.031 17 T HA 0.138 4.488 4.350 0.000 0.000 0.254 17 T C 1.741 176.433 174.700 -0.013 0.000 1.060 17 T CA 0.640 62.732 62.100 -0.013 0.000 1.135 17 T CB -0.080 68.752 68.868 -0.059 0.000 0.896 17 T HN 0.384 nan 8.240 nan 0.000 0.472 18 L N 0.837 122.062 121.223 0.003 0.000 2.034 18 L HA 0.157 4.497 4.340 0.000 0.000 0.203 18 L C 2.708 179.619 176.870 0.068 0.000 1.074 18 L CA 1.396 56.236 54.840 -0.001 0.000 0.748 18 L CB -0.839 41.228 42.059 0.013 0.000 0.905 18 L HN 0.363 nan 8.230 nan 0.000 0.439 19 G N -0.865 108.023 108.800 0.147 0.000 2.422 19 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 19 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 19 G C 1.412 176.467 174.900 0.259 0.000 1.146 19 G CA 0.657 45.892 45.100 0.225 0.000 0.769 19 G HN 0.558 nan 8.290 nan 0.000 0.547 20 G N 0.134 109.030 108.800 0.161 0.000 2.484 20 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 20 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 20 G C 1.514 176.431 174.900 0.029 0.000 1.130 20 G CA 0.577 45.750 45.100 0.121 0.000 0.784 20 G HN 0.379 nan 8.290 nan 0.000 0.543 21 L N -0.198 121.035 121.223 0.017 0.000 2.509 21 L HA 0.342 4.682 4.340 0.000 0.000 0.222 21 L C 1.904 178.776 176.870 0.003 0.000 1.123 21 L CA 0.474 55.293 54.840 -0.035 0.000 0.856 21 L CB -0.660 41.375 42.059 -0.040 0.000 0.985 21 L HN 0.322 nan 8.230 nan 0.000 0.456 22 F N -0.064 119.811 119.950 -0.126 0.000 2.529 22 F HA -0.314 4.213 4.527 0.000 0.000 0.297 22 F C 2.260 177.690 175.800 -0.616 0.000 1.114 22 F CA 0.368 58.312 58.000 -0.094 0.000 1.467 22 F CB -0.005 39.122 39.000 0.211 0.000 1.096 22 F HN 0.263 nan 8.300 nan 0.000 0.586 23 Y N 0.792 120.330 120.300 -1.271 0.000 2.283 23 Y HA -0.358 4.192 4.550 0.000 0.000 0.285 23 Y C 2.141 177.537 175.900 -0.839 0.000 1.176 23 Y CA 1.204 58.100 58.100 -2.007 0.000 1.229 23 Y CB -0.540 37.420 38.460 -0.834 0.000 0.975 23 Y HN 0.103 nan 8.280 nan 0.000 0.537 24 A N 1.180 123.852 122.820 -0.247 0.000 1.881 24 A HA -0.347 3.973 4.320 0.000 0.000 0.219 24 A C 2.510 179.881 177.584 -0.357 0.000 1.215 24 A CA 2.873 54.821 52.037 -0.148 0.000 0.648 24 A CB -1.801 17.186 19.000 -0.022 0.000 0.832 24 A HN 0.740 nan 8.150 nan 0.000 0.455 25 A N -1.485 121.090 122.820 -0.408 0.000 1.908 25 A HA -0.128 4.192 4.320 0.000 0.000 0.218 25 A C 1.984 178.441 177.584 -1.877 0.000 1.181 25 A CA 1.765 53.249 52.037 -0.922 0.000 0.627 25 A CB -0.949 17.650 19.000 -0.669 0.000 0.818 25 A HN 0.659 nan 8.150 nan 0.000 0.445 26 Y N 0.447 119.899 120.300 -1.413 0.000 2.446 26 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 26 Y C 2.484 178.047 175.900 -0.561 0.000 1.159 26 Y CA 0.950 58.606 58.100 -0.739 0.000 1.297 26 Y CB -0.795 37.407 38.460 -0.430 0.000 0.974 26 Y HN 0.410 nan 8.280 nan 0.000 0.557 27 Q N -0.222 119.279 119.800 -0.499 0.000 2.134 27 Q HA -0.091 4.249 4.340 0.000 0.000 0.195 27 Q C 2.108 178.017 176.000 -0.151 0.000 0.958 27 Q CA 0.866 56.484 55.803 -0.309 0.000 0.840 27 Q CB -0.338 28.223 28.738 -0.296 0.000 0.918 27 Q HN 0.432 nan 8.270 nan 0.000 0.467 28 Q N 0.196 119.900 119.800 -0.160 0.000 2.020 28 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 28 Q C 1.905 177.965 176.000 0.101 0.000 0.982 28 Q CA 1.356 57.150 55.803 -0.015 0.000 0.838 28 Q CB -0.669 28.087 28.738 0.029 0.000 0.899 28 Q HN 0.497 nan 8.270 nan 0.000 0.423 29 Y N 0.634 120.905 120.300 -0.048 0.000 2.221 29 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 29 Y C 1.491 177.356 175.900 -0.058 0.000 1.225 29 Y CA 0.770 58.834 58.100 -0.061 0.000 1.191 29 Y CB -0.192 38.219 38.460 -0.081 0.000 0.964 29 Y HN 0.104 nan 8.280 nan 0.000 0.530 30 K N 1.190 121.647 120.400 0.096 0.000 3.225 30 K HA 0.039 4.360 4.320 0.000 0.000 0.282 30 K C -0.235 176.380 176.600 0.026 0.000 1.060 30 K CA 0.021 56.330 56.287 0.037 0.000 1.186 30 K CB 0.103 32.604 32.500 0.002 0.000 1.214 30 K HN 0.089 nan 8.250 nan 0.000 0.428 31 R N 0.000 120.522 120.500 0.036 0.000 2.786 31 R HA 0.000 4.340 4.340 0.000 0.000 0.208 31 R CA 0.000 56.113 56.100 0.022 0.000 0.921 31 R CB 0.000 30.317 30.300 0.029 0.000 0.687 31 R HN 0.000 nan 8.270 nan 0.000 0.535