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 2oly_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI 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 3.975 3.960 0.026 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.154 45.100 0.091 0.000 0.502 2 I N 0.128 120.600 120.570 -0.164 0.000 2.286 2 I HA -0.103 4.083 4.170 0.026 0.000 0.248 2 I C 2.472 178.463 176.117 -0.210 0.000 1.115 2 I CA 1.378 62.400 61.300 -0.463 0.000 1.392 2 I CB -0.057 37.352 38.000 -0.984 0.000 1.065 2 I HN 0.236 nan 8.210 nan 0.000 0.418 3 V N 0.937 120.771 119.914 -0.134 0.000 2.307 3 V HA -0.302 3.833 4.120 0.026 0.000 0.245 3 V C 2.421 178.491 176.094 -0.041 0.000 1.045 3 V CA 2.297 64.550 62.300 -0.079 0.000 1.024 3 V CB -0.757 31.031 31.823 -0.057 0.000 0.651 3 V HN 0.531 nan 8.190 nan 0.000 0.449 4 E N -0.117 120.070 120.200 -0.021 0.000 2.085 4 E HA -0.329 4.036 4.350 0.026 0.000 0.194 4 E C 2.283 178.892 176.600 0.015 0.000 0.994 4 E CA 1.924 58.325 56.400 0.002 0.000 0.801 4 E CB -0.114 29.595 29.700 0.015 0.000 0.743 4 E HN 0.688 nan 8.360 nan 0.000 0.453 5 Q N -0.976 118.841 119.800 0.029 0.000 2.187 5 Q HA -0.063 4.293 4.340 0.026 0.000 0.199 5 Q C 1.230 177.253 176.000 0.039 0.000 0.957 5 Q CA 1.360 57.198 55.803 0.059 0.000 0.857 5 Q CB 0.275 29.093 28.738 0.135 0.000 0.929 5 Q HN 0.394 nan 8.270 nan 0.000 0.453 6 c N -1.194 117.408 118.600 0.004 0.000 3.491 6 c HA 0.330 4.916 4.570 0.026 0.000 0.298 6 c C 1.394 175.477 174.090 -0.011 0.000 1.424 6 c CA -0.706 55.622 56.329 -0.001 0.000 1.772 6 c CB -0.349 42.145 42.510 -0.027 0.000 2.447 6 c HN 0.560 nan 8.230 nan 0.000 0.670 7 C N 0.836 120.128 119.300 -0.014 0.000 2.906 7 C HA 0.138 4.614 4.460 0.026 0.000 0.274 7 C C 2.157 177.144 174.990 -0.005 0.000 1.257 7 C CA 0.557 59.567 59.018 -0.014 0.000 1.695 7 C CB -1.415 26.312 27.740 -0.021 0.000 1.958 7 C HN 0.721 nan 8.230 nan 0.000 0.619 8 T N -0.947 113.608 114.554 0.002 0.000 3.182 8 T HA 0.087 4.452 4.350 0.026 0.000 0.244 8 T C 0.705 175.410 174.700 0.008 0.000 0.981 8 T CA 0.461 62.564 62.100 0.004 0.000 1.182 8 T CB 0.068 68.940 68.868 0.006 0.000 1.043 8 T HN 0.255 nan 8.240 nan 0.000 0.424 9 S N 1.218 116.925 115.700 0.013 0.000 2.541 9 S HA 0.551 5.037 4.470 0.026 0.000 0.283 9 S C -0.078 174.534 174.600 0.020 0.000 1.196 9 S CA -0.591 57.618 58.200 0.016 0.000 1.062 9 S CB 0.648 63.861 63.200 0.021 0.000 1.009 9 S HN 0.258 nan 8.310 nan 0.000 0.502 10 I N 2.105 122.687 120.570 0.020 0.000 2.618 10 I HA 0.047 4.233 4.170 0.026 0.000 0.284 10 I C 0.063 176.202 176.117 0.037 0.000 1.146 10 I CA -0.170 61.144 61.300 0.023 0.000 1.425 10 I CB 0.107 38.119 38.000 0.020 0.000 1.383 10 I HN 0.495 nan 8.210 nan 0.000 0.562 11 c N 5.834 124.461 118.600 0.045 0.000 2.514 11 c HA 0.266 4.851 4.570 0.026 0.000 0.392 11 c C 1.070 175.204 174.090 0.074 0.000 1.294 11 c CA -0.688 55.684 56.329 0.073 0.000 1.957 11 c CB -0.177 42.388 42.510 0.092 0.000 2.541 11 c HN 0.909 nan 8.230 nan 0.000 0.569 12 S N 3.889 119.642 115.700 0.090 0.000 2.596 12 S HA 0.226 4.711 4.470 0.026 0.000 0.260 12 S C 1.113 175.781 174.600 0.113 0.000 1.336 12 S CA -0.479 57.777 58.200 0.093 0.000 0.993 12 S CB 0.321 63.583 63.200 0.102 0.000 0.923 12 S HN 0.635 nan 8.310 nan 0.000 0.567 13 L N -0.082 121.203 121.223 0.103 0.000 2.042 13 L HA -0.119 4.237 4.340 0.026 0.000 0.210 13 L C 2.449 179.393 176.870 0.125 0.000 1.076 13 L CA 2.023 56.922 54.840 0.098 0.000 0.749 13 L CB -0.851 41.255 42.059 0.079 0.000 0.893 13 L HN 0.861 nan 8.230 nan 0.000 0.432 14 Y N 1.018 121.333 120.300 0.024 0.000 2.165 14 Y HA -0.321 4.248 4.550 0.031 0.000 0.286 14 Y C 2.781 178.693 175.900 0.019 0.000 1.155 14 Y CA 1.825 59.934 58.100 0.016 0.000 1.164 14 Y CB -0.136 38.329 38.460 0.008 0.000 0.978 14 Y HN 0.176 nan 8.280 nan 0.000 0.513 15 Q N -0.077 119.856 119.800 0.223 0.000 2.079 15 Q HA -0.174 4.182 4.340 0.026 0.000 0.200 15 Q C 2.294 178.366 176.000 0.120 0.000 0.974 15 Q CA 1.867 57.754 55.803 0.140 0.000 0.840 15 Q CB -0.202 28.647 28.738 0.185 0.000 0.898 15 Q HN 0.533 nan 8.270 nan 0.000 0.430 16 L N 0.418 121.734 121.223 0.155 0.000 2.083 16 L HA -0.199 4.156 4.340 0.026 0.000 0.209 16 L C 2.317 179.278 176.870 0.151 0.000 1.083 16 L CA 1.087 56.057 54.840 0.217 0.000 0.752 16 L CB -0.354 41.778 42.059 0.121 0.000 0.899 16 L HN 0.283 nan 8.230 nan 0.000 0.433 17 E N 0.399 120.604 120.200 0.007 0.000 2.209 17 E HA -0.229 4.137 4.350 0.026 0.000 0.196 17 E C 1.668 178.185 176.600 -0.138 0.000 0.993 17 E CA 0.922 57.282 56.400 -0.068 0.000 0.819 17 E CB 0.117 29.735 29.700 -0.137 0.000 0.745 17 E HN 0.451 nan 8.360 nan 0.000 0.477 18 N N -0.355 118.200 118.700 -0.241 0.000 2.443 18 N HA -0.163 4.593 4.740 0.026 0.000 0.184 18 N C 0.379 175.618 175.510 -0.452 0.000 1.037 18 N CA 0.957 53.769 53.050 -0.396 0.000 0.896 18 N CB -0.088 38.080 38.487 -0.531 0.000 0.959 18 N HN 0.378 nan 8.380 nan 0.000 0.442 19 Y N -0.539 119.727 120.300 -0.057 0.000 2.458 19 Y HA 0.269 4.816 4.550 -0.006 0.000 0.256 19 Y C 0.847 176.727 175.900 -0.034 0.000 1.159 19 Y CA -0.848 57.230 58.100 -0.037 0.000 1.261 19 Y CB -0.076 38.369 38.460 -0.026 0.000 1.119 19 Y HN -0.115 nan 8.280 nan 0.000 0.524 20 C N 1.812 121.144 119.300 0.054 0.000 2.657 20 C HA 0.132 4.608 4.460 0.026 0.000 0.404 20 C C 0.944 175.937 174.990 0.005 0.000 1.291 20 C CA -1.020 58.014 59.018 0.025 0.000 2.218 20 C CB -0.191 27.547 27.740 -0.002 0.000 2.687 20 C HN 0.398 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.755 4.740 0.026 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667