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 2bn1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 2 I N 0.317 120.849 120.570 -0.063 0.000 2.286 2 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 2 I C 2.502 178.558 176.117 -0.102 0.000 1.115 2 I CA 1.464 62.644 61.300 -0.200 0.000 1.392 2 I CB -0.073 37.530 38.000 -0.662 0.000 1.065 2 I HN 0.217 nan 8.210 nan 0.000 0.418 3 V N 1.030 120.895 119.914 -0.081 0.000 2.343 3 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 3 V C 2.347 178.430 176.094 -0.020 0.000 1.051 3 V CA 1.964 64.235 62.300 -0.049 0.000 1.036 3 V CB -0.735 31.063 31.823 -0.042 0.000 0.654 3 V HN 0.412 nan 8.190 nan 0.000 0.451 4 E N -0.096 120.101 120.200 -0.005 0.000 2.110 4 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 4 E C 2.282 178.893 176.600 0.017 0.000 0.988 4 E CA 1.016 57.421 56.400 0.009 0.000 0.804 4 E CB -0.286 29.424 29.700 0.017 0.000 0.745 4 E HN 0.516 nan 8.360 nan 0.000 0.458 5 Q N -1.297 118.521 119.800 0.029 0.000 2.269 5 Q HA 0.089 4.428 4.340 -0.000 0.000 0.201 5 Q C 1.621 177.644 176.000 0.038 0.000 0.946 5 Q CA 0.709 56.540 55.803 0.047 0.000 0.877 5 Q CB 0.159 28.951 28.738 0.090 0.000 0.963 5 Q HN 0.323 nan 8.270 nan 0.000 0.472 6 c N -1.754 116.856 118.600 0.017 0.000 3.449 6 c HA 0.228 4.798 4.570 -0.000 0.000 0.404 6 c C 2.409 176.498 174.090 -0.002 0.000 1.383 6 c CA -0.490 55.846 56.329 0.011 0.000 1.936 6 c CB -0.290 42.220 42.510 0.001 0.000 2.738 6 c HN 0.632 nan 8.230 nan 0.000 0.663 7 C N 0.766 120.060 119.300 -0.010 0.000 2.519 7 C HA 0.448 4.908 4.460 -0.000 0.000 0.297 7 C C 2.931 177.918 174.990 -0.005 0.000 1.414 7 C CA 1.226 60.237 59.018 -0.011 0.000 1.893 7 C CB -1.130 26.598 27.740 -0.020 0.000 2.134 7 C HN 0.502 nan 8.230 nan 0.000 0.580 8 A N 0.733 123.551 122.820 -0.003 0.000 2.066 8 A HA 0.219 4.538 4.320 -0.000 0.000 0.218 8 A C 1.205 178.792 177.584 0.004 0.000 1.157 8 A CA 1.567 53.604 52.037 0.000 0.000 0.670 8 A CB -0.529 18.472 19.000 0.001 0.000 0.804 8 A HN 0.912 nan 8.150 nan 0.000 0.453 9 S N -2.278 113.426 115.700 0.007 0.000 2.704 9 S HA 0.612 5.081 4.470 -0.000 0.000 0.296 9 S C -0.564 174.044 174.600 0.013 0.000 1.138 9 S CA -0.695 57.511 58.200 0.010 0.000 0.875 9 S CB 1.261 64.469 63.200 0.013 0.000 1.151 9 S HN 0.218 nan 8.310 nan 0.000 0.500 10 V N 1.321 121.243 119.914 0.014 0.000 2.572 10 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 10 V C 1.065 177.175 176.094 0.026 0.000 1.039 10 V CA -0.618 61.692 62.300 0.016 0.000 1.055 10 V CB 0.299 32.130 31.823 0.014 0.000 0.969 10 V HN 1.073 nan 8.190 nan 0.000 0.482 11 c N 5.121 123.738 118.600 0.029 0.000 2.633 11 c HA 0.641 5.211 4.570 -0.000 0.000 0.345 11 c C 0.867 174.990 174.090 0.054 0.000 1.384 11 c CA 0.199 56.554 56.329 0.045 0.000 2.418 11 c CB 0.628 43.161 42.510 0.038 0.000 2.425 11 c HN 1.133 nan 8.230 nan 0.000 0.705 12 S N 1.665 117.412 115.700 0.079 0.000 2.579 12 S HA 0.445 4.915 4.470 -0.000 0.000 0.272 12 S C -0.027 174.639 174.600 0.110 0.000 1.141 12 S CA -0.668 57.587 58.200 0.091 0.000 0.843 12 S CB 1.259 64.523 63.200 0.107 0.000 1.122 12 S HN 0.779 nan 8.310 nan 0.000 0.468 13 L N 1.104 122.389 121.223 0.103 0.000 2.056 13 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 13 L C 2.075 179.005 176.870 0.101 0.000 1.078 13 L CA 1.847 56.740 54.840 0.087 0.000 0.749 13 L CB -1.280 40.820 42.059 0.068 0.000 0.901 13 L HN 0.912 nan 8.230 nan 0.000 0.433 14 Y N 0.273 120.584 120.300 0.019 0.000 2.114 14 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 14 Y C 2.593 178.501 175.900 0.013 0.000 1.165 14 Y CA 2.403 60.509 58.100 0.010 0.000 1.148 14 Y CB -0.215 38.249 38.460 0.006 0.000 0.972 14 Y HN 0.378 nan 8.280 nan 0.000 0.504 15 Q N -0.416 119.553 119.800 0.282 0.000 2.083 15 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 15 Q C 2.341 178.453 176.000 0.186 0.000 0.969 15 Q CA 1.587 57.523 55.803 0.222 0.000 0.838 15 Q CB -0.187 28.697 28.738 0.242 0.000 0.900 15 Q HN 0.504 nan 8.270 nan 0.000 0.436 16 L N 0.790 122.116 121.223 0.170 0.000 2.079 16 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 16 L C 2.102 179.052 176.870 0.134 0.000 1.081 16 L CA 1.223 56.180 54.840 0.195 0.000 0.752 16 L CB -0.351 41.773 42.059 0.108 0.000 0.896 16 L HN 0.232 nan 8.230 nan 0.000 0.433 17 E N -0.119 120.084 120.200 0.005 0.000 2.338 17 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 17 E C 1.512 178.023 176.600 -0.148 0.000 1.007 17 E CA 0.351 56.710 56.400 -0.068 0.000 0.849 17 E CB -0.101 29.527 29.700 -0.120 0.000 0.774 17 E HN 0.469 nan 8.360 nan 0.000 0.506 18 N N 0.011 118.570 118.700 -0.235 0.000 2.519 18 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 18 N C 0.524 175.699 175.510 -0.558 0.000 1.062 18 N CA 0.930 53.730 53.050 -0.416 0.000 0.910 18 N CB 0.021 38.191 38.487 -0.527 0.000 0.958 18 N HN 0.324 nan 8.380 nan 0.000 0.445 19 Y N -0.770 119.509 120.300 -0.034 0.000 2.467 19 Y HA 0.271 4.821 4.550 -0.000 0.000 0.250 19 Y C 0.780 176.667 175.900 -0.023 0.000 1.155 19 Y CA -0.859 57.228 58.100 -0.021 0.000 1.249 19 Y CB -0.047 38.407 38.460 -0.011 0.000 1.146 19 Y HN -0.122 nan 8.280 nan 0.000 0.524 20 C N 1.529 120.855 119.300 0.043 0.000 2.605 20 C HA 0.140 4.600 4.460 -0.000 0.000 0.404 20 C C 0.961 175.951 174.990 -0.000 0.000 1.284 20 C CA -0.904 58.127 59.018 0.022 0.000 2.199 20 C CB -0.570 27.168 27.740 -0.004 0.000 2.647 20 C HN 0.498 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.704 118.700 0.006 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667