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 1ev6_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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 I N 0.658 121.201 120.570 -0.044 0.000 2.394 2 I HA -0.103 4.071 4.170 0.007 0.000 0.251 2 I C 2.681 178.731 176.117 -0.111 0.000 1.136 2 I CA 2.140 63.342 61.300 -0.165 0.000 1.425 2 I CB 0.059 37.697 38.000 -0.602 0.000 1.079 2 I HN 0.457 nan 8.210 nan 0.000 0.425 3 V N -1.263 118.598 119.914 -0.088 0.000 2.427 3 V HA -0.204 3.920 4.120 0.007 0.000 0.248 3 V C 2.163 178.238 176.094 -0.031 0.000 1.051 3 V CA 1.749 64.012 62.300 -0.061 0.000 1.048 3 V CB -0.956 30.837 31.823 -0.050 0.000 0.666 3 V HN 0.346 nan 8.190 nan 0.000 0.456 4 E N 0.670 120.860 120.200 -0.017 0.000 2.077 4 E HA -0.171 4.183 4.350 0.007 0.000 0.193 4 E C 2.343 178.946 176.600 0.006 0.000 0.989 4 E CA 1.808 58.206 56.400 -0.002 0.000 0.800 4 E CB -0.406 29.297 29.700 0.005 0.000 0.746 4 E HN 0.772 nan 8.360 nan 0.000 0.452 5 Q N -1.363 118.446 119.800 0.016 0.000 2.245 5 Q HA 0.025 4.369 4.340 0.007 0.000 0.201 5 Q C 1.014 177.027 176.000 0.023 0.000 0.955 5 Q CA 1.043 56.865 55.803 0.032 0.000 0.870 5 Q CB 0.370 29.152 28.738 0.074 0.000 0.945 5 Q HN 0.298 nan 8.270 nan 0.000 0.461 6 c N -1.767 116.834 118.600 0.001 0.000 3.385 6 c HA 0.284 4.858 4.570 0.007 0.000 0.288 6 c C 1.400 175.482 174.090 -0.014 0.000 1.429 6 c CA -0.727 55.599 56.329 -0.005 0.000 1.778 6 c CB -0.419 42.079 42.510 -0.019 0.000 2.503 6 c HN 0.535 nan 8.230 nan 0.000 0.646 7 C N 0.323 119.614 119.300 -0.015 0.000 3.070 7 C HA 0.083 4.547 4.460 0.007 0.000 0.280 7 C C 2.421 177.406 174.990 -0.008 0.000 1.264 7 C CA 0.610 59.619 59.018 -0.015 0.000 1.690 7 C CB -1.113 26.614 27.740 -0.022 0.000 2.049 7 C HN 0.675 nan 8.230 nan 0.000 0.636 8 T N -0.763 113.790 114.554 -0.003 0.000 2.983 8 T HA 0.047 4.401 4.350 0.007 0.000 0.250 8 T C 0.795 175.497 174.700 0.003 0.000 1.037 8 T CA 1.012 63.113 62.100 0.000 0.000 1.142 8 T CB 0.124 68.993 68.868 0.002 0.000 0.876 8 T HN 0.370 nan 8.240 nan 0.000 0.455 9 S N -0.160 115.543 115.700 0.006 0.000 2.542 9 S HA 0.628 5.102 4.470 0.007 0.000 0.293 9 S C -0.828 173.778 174.600 0.011 0.000 1.089 9 S CA -0.865 57.340 58.200 0.009 0.000 0.961 9 S CB 1.068 64.276 63.200 0.013 0.000 1.062 9 S HN 0.386 nan 8.310 nan 0.000 0.483 10 I N 3.311 123.888 120.570 0.013 0.000 2.588 10 I HA 0.247 4.421 4.170 0.007 0.000 0.283 10 I C -0.220 175.912 176.117 0.024 0.000 1.119 10 I CA -0.287 61.022 61.300 0.015 0.000 1.419 10 I CB 0.181 38.189 38.000 0.014 0.000 1.394 10 I HN 0.601 nan 8.210 nan 0.000 0.562 11 c N 6.499 125.115 118.600 0.027 0.000 2.463 11 c HA 0.329 4.903 4.570 0.007 0.000 0.380 11 c C 0.842 174.961 174.090 0.048 0.000 1.264 11 c CA -0.577 55.777 56.329 0.041 0.000 2.161 11 c CB 0.371 42.910 42.510 0.049 0.000 2.515 11 c HN 0.894 nan 8.230 nan 0.000 0.565 12 S N 2.769 118.506 115.700 0.063 0.000 2.608 12 S HA 0.165 4.640 4.470 0.007 0.000 0.261 12 S C 0.947 175.598 174.600 0.085 0.000 1.314 12 S CA -0.496 57.752 58.200 0.079 0.000 0.992 12 S CB 0.285 63.554 63.200 0.114 0.000 0.935 12 S HN 0.720 nan 8.310 nan 0.000 0.564 13 L N 0.464 121.743 121.223 0.093 0.000 2.046 13 L HA -0.042 4.303 4.340 0.007 0.000 0.208 13 L C 2.208 179.153 176.870 0.124 0.000 1.077 13 L CA 1.872 56.767 54.840 0.092 0.000 0.747 13 L CB -1.216 40.892 42.059 0.083 0.000 0.896 13 L HN 0.850 nan 8.230 nan 0.000 0.432 14 Y N 0.491 120.803 120.300 0.020 0.000 2.181 14 Y HA -0.238 4.315 4.550 0.005 0.000 0.288 14 Y C 2.508 178.416 175.900 0.013 0.000 1.146 14 Y CA 2.129 60.236 58.100 0.010 0.000 1.164 14 Y CB -0.457 38.005 38.460 0.004 0.000 0.982 14 Y HN 0.423 nan 8.280 nan 0.000 0.515 15 Q N -0.288 119.460 119.800 -0.086 0.000 2.167 15 Q HA -0.130 4.214 4.340 0.007 0.000 0.202 15 Q C 2.262 178.246 176.000 -0.028 0.000 0.970 15 Q CA 1.649 57.364 55.803 -0.147 0.000 0.855 15 Q CB -0.138 28.594 28.738 -0.010 0.000 0.911 15 Q HN 0.499 nan 8.270 nan 0.000 0.438 16 L N 0.447 121.704 121.223 0.057 0.000 2.109 16 L HA -0.132 4.212 4.340 0.007 0.000 0.207 16 L C 2.003 178.947 176.870 0.123 0.000 1.086 16 L CA 0.908 55.843 54.840 0.158 0.000 0.760 16 L CB -0.347 41.769 42.059 0.095 0.000 0.910 16 L HN 0.231 nan 8.230 nan 0.000 0.437 17 E N 0.295 120.501 120.200 0.010 0.000 2.267 17 E HA -0.268 4.086 4.350 0.007 0.000 0.197 17 E C 1.656 178.187 176.600 -0.115 0.000 0.998 17 E CA 1.198 57.586 56.400 -0.020 0.000 0.830 17 E CB -0.278 29.424 29.700 0.002 0.000 0.751 17 E HN 0.441 nan 8.360 nan 0.000 0.491 18 N N 0.297 118.833 118.700 -0.272 0.000 2.205 18 N HA -0.200 4.544 4.740 0.007 0.000 0.186 18 N C 0.944 176.153 175.510 -0.502 0.000 1.015 18 N CA 1.176 53.942 53.050 -0.473 0.000 0.862 18 N CB -0.079 37.967 38.487 -0.735 0.000 0.986 18 N HN 0.196 nan 8.380 nan 0.000 0.429 19 Y N -0.580 119.682 120.300 -0.063 0.000 2.466 19 Y HA 0.308 4.859 4.550 0.002 0.000 0.272 19 Y C 0.760 176.643 175.900 -0.028 0.000 1.169 19 Y CA -0.714 57.361 58.100 -0.041 0.000 1.285 19 Y CB -0.439 37.999 38.460 -0.036 0.000 1.078 19 Y HN 0.024 nan 8.280 nan 0.000 0.523 20 C N 1.321 120.656 119.300 0.058 0.000 2.657 20 C HA 0.095 4.559 4.460 0.007 0.000 0.404 20 C C 1.023 176.024 174.990 0.020 0.000 1.291 20 C CA -0.838 58.205 59.018 0.042 0.000 2.218 20 C CB -0.445 27.311 27.740 0.025 0.000 2.687 20 C HN 0.499 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.713 118.700 0.022 0.000 1.763 21 N HA 0.000 4.744 4.740 0.007 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.496 38.487 0.015 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667