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 2ins_1_C 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 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 I N 0.187 120.658 120.570 -0.165 0.000 2.113 2 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 2 I C 2.712 178.764 176.117 -0.109 0.000 1.064 2 I CA 2.141 63.290 61.300 -0.252 0.000 1.320 2 I CB -0.112 37.476 38.000 -0.687 0.000 1.028 2 I HN 0.277 nan 8.210 nan 0.000 0.406 3 V N 0.792 120.641 119.914 -0.109 0.000 2.255 3 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 3 V C 2.324 178.401 176.094 -0.028 0.000 1.051 3 V CA 2.361 64.624 62.300 -0.062 0.000 1.018 3 V CB -0.907 30.882 31.823 -0.055 0.000 0.641 3 V HN 0.450 nan 8.190 nan 0.000 0.445 4 E N -0.080 120.108 120.200 -0.020 0.000 2.017 4 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 4 E C 2.355 178.961 176.600 0.009 0.000 0.997 4 E CA 1.338 57.736 56.400 -0.003 0.000 0.804 4 E CB -0.385 29.316 29.700 0.002 0.000 0.757 4 E HN 0.565 nan 8.360 nan 0.000 0.448 5 Q N -0.497 119.317 119.800 0.022 0.000 2.112 5 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 5 Q C 2.166 178.187 176.000 0.035 0.000 0.987 5 Q CA 1.716 57.544 55.803 0.041 0.000 0.858 5 Q CB -0.179 28.602 28.738 0.073 0.000 0.905 5 Q HN 0.404 nan 8.270 nan 0.000 0.420 6 c N -1.973 116.642 118.600 0.026 0.000 2.611 6 c HA 0.104 4.674 4.570 -0.000 0.000 0.282 6 c C 2.642 176.736 174.090 0.006 0.000 1.321 6 c CA -0.585 55.755 56.329 0.019 0.000 1.747 6 c CB -0.602 41.922 42.510 0.024 0.000 2.124 6 c HN 0.647 nan 8.230 nan 0.000 0.531 7 C N 0.775 120.073 119.300 -0.004 0.000 2.513 7 C HA 0.421 4.881 4.460 -0.000 0.000 0.292 7 C C 2.945 177.933 174.990 -0.002 0.000 1.359 7 C CA 1.120 60.135 59.018 -0.006 0.000 1.778 7 C CB -1.175 26.557 27.740 -0.013 0.000 2.180 7 C HN 0.550 nan 8.230 nan 0.000 0.509 8 A N -0.190 122.629 122.820 -0.002 0.000 1.855 8 A HA 0.087 4.407 4.320 -0.000 0.000 0.213 8 A C 2.061 179.647 177.584 0.004 0.000 1.195 8 A CA 1.756 53.793 52.037 0.000 0.000 0.610 8 A CB -1.193 17.807 19.000 0.000 0.000 0.837 8 A HN 0.550 nan 8.150 nan 0.000 0.444 9 S N -1.599 114.105 115.700 0.007 0.000 2.184 9 S HA 0.338 4.808 4.470 -0.000 0.000 0.202 9 S C 0.181 174.787 174.600 0.011 0.000 1.373 9 S CA 1.008 59.215 58.200 0.010 0.000 1.117 9 S CB -0.122 63.086 63.200 0.012 0.000 0.715 9 S HN 1.359 nan 8.310 nan 0.000 0.427 10 V N -1.287 118.636 119.914 0.015 0.000 3.098 10 V HA 0.714 4.834 4.120 -0.000 0.000 0.294 10 V C -0.709 175.398 176.094 0.022 0.000 1.351 10 V CA -0.929 61.380 62.300 0.015 0.000 0.999 10 V CB 0.353 32.183 31.823 0.012 0.000 1.104 10 V HN 1.323 nan 8.190 nan 0.000 0.438 11 c N 0.912 119.527 118.600 0.025 0.000 3.311 11 c HA 0.989 5.559 4.570 -0.000 0.000 0.325 11 c C 0.120 174.226 174.090 0.027 0.000 1.352 11 c CA 0.207 56.555 56.329 0.032 0.000 1.308 11 c CB 1.121 43.662 42.510 0.051 0.000 1.619 11 c HN 2.044 nan 8.230 nan 0.000 0.469 12 S N 0.976 116.691 115.700 0.025 0.000 2.767 12 S HA 0.648 5.118 4.470 -0.000 0.000 0.300 12 S C 0.651 175.265 174.600 0.022 0.000 1.123 12 S CA -0.621 57.591 58.200 0.019 0.000 0.992 12 S CB 0.633 63.841 63.200 0.012 0.000 1.138 12 S HN 0.865 nan 8.310 nan 0.000 0.550 13 L N 0.652 121.885 121.223 0.017 0.000 2.131 13 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 13 L C 3.238 180.116 176.870 0.013 0.000 1.092 13 L CA 2.392 57.243 54.840 0.018 0.000 0.759 13 L CB -2.437 39.630 42.059 0.013 0.000 0.903 13 L HN 0.925 nan 8.230 nan 0.000 0.435 14 Y N -0.250 120.054 120.300 0.005 0.000 2.040 14 Y HA -0.358 4.191 4.550 -0.000 0.000 0.275 14 Y C 2.550 178.442 175.900 -0.014 0.000 1.171 14 Y CA 2.356 60.452 58.100 -0.005 0.000 1.123 14 Y CB -1.246 nan 38.460 nan 0.000 0.963 14 Y HN 0.344 nan 8.280 nan 0.000 0.493 15 Q N 0.027 119.826 119.800 -0.002 0.000 2.364 15 Q HA -0.057 4.283 4.340 -0.000 0.000 0.209 15 Q C 2.051 178.050 176.000 -0.002 0.000 0.977 15 Q CA 1.322 57.119 55.803 -0.011 0.000 0.885 15 Q CB -0.265 28.489 28.738 0.027 0.000 0.941 15 Q HN 0.857 nan 8.270 nan 0.000 0.464 16 L N -0.310 120.939 121.223 0.043 0.000 2.240 16 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 16 L C 1.827 178.712 176.870 0.026 0.000 1.106 16 L CA 0.801 55.708 54.840 0.111 0.000 0.793 16 L CB -0.381 41.766 42.059 0.145 0.000 0.927 16 L HN 0.089 nan 8.230 nan 0.000 0.446 17 E N 1.261 121.446 120.200 -0.024 0.000 2.233 17 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 17 E C 1.577 178.093 176.600 -0.139 0.000 1.004 17 E CA 1.620 57.988 56.400 -0.053 0.000 0.819 17 E CB -0.433 29.241 29.700 -0.043 0.000 0.738 17 E HN 0.677 nan 8.360 nan 0.000 0.478 18 N N -0.443 118.087 118.700 -0.283 0.000 2.519 18 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 18 N C 0.477 175.618 175.510 -0.615 0.000 1.062 18 N CA 0.504 53.271 53.050 -0.473 0.000 0.910 18 N CB 0.042 38.192 38.487 -0.562 0.000 0.958 18 N HN 0.242 nan 8.380 nan 0.000 0.445 19 Y N -0.016 120.284 120.300 -0.000 0.000 2.555 19 Y HA 0.287 4.837 4.550 -0.000 0.000 0.259 19 Y C 0.341 176.241 175.900 -0.000 0.000 1.179 19 Y CA -1.244 56.856 58.100 -0.000 0.000 1.230 19 Y CB -0.258 38.202 38.460 -0.000 0.000 1.146 19 Y HN -0.000 nan 8.280 nan 0.000 0.526 20 C N 2.045 121.371 119.300 0.044 0.000 2.499 20 C HA 0.220 4.680 4.460 -0.000 0.000 0.386 20 C C 0.993 175.999 174.990 0.027 0.000 1.293 20 C CA -1.100 57.941 59.018 0.040 0.000 1.884 20 C CB -0.831 26.920 27.740 0.018 0.000 2.509 20 C HN 0.376 nan 8.230 nan 0.000 0.566 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.503 38.487 0.027 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667