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 2vjz_1_A 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.145 45.100 0.074 0.000 0.502 2 I N 0.216 120.620 120.570 -0.278 0.000 2.394 2 I HA -0.082 4.088 4.170 0.000 0.000 0.251 2 I C 2.440 178.399 176.117 -0.262 0.000 1.136 2 I CA 1.216 62.156 61.300 -0.600 0.000 1.425 2 I CB -0.044 37.297 38.000 -1.098 0.000 1.079 2 I HN 0.220 nan 8.210 nan 0.000 0.425 3 V N 1.217 121.034 119.914 -0.163 0.000 2.358 3 V HA -0.261 3.859 4.120 0.000 0.000 0.246 3 V C 2.276 178.339 176.094 -0.052 0.000 1.047 3 V CA 2.031 64.274 62.300 -0.094 0.000 1.035 3 V CB -0.693 31.090 31.823 -0.068 0.000 0.658 3 V HN 0.460 nan 8.190 nan 0.000 0.452 4 E N -0.397 119.784 120.200 -0.032 0.000 2.077 4 E HA -0.257 4.093 4.350 0.000 0.000 0.193 4 E C 2.313 178.919 176.600 0.010 0.000 0.989 4 E CA 1.282 57.679 56.400 -0.004 0.000 0.800 4 E CB -0.142 29.564 29.700 0.011 0.000 0.746 4 E HN 0.629 nan 8.360 nan 0.000 0.452 5 Q N -0.522 119.291 119.800 0.021 0.000 2.096 5 Q HA -0.069 4.271 4.340 0.000 0.000 0.197 5 Q C 2.007 178.030 176.000 0.039 0.000 0.964 5 Q CA 1.259 57.096 55.803 0.057 0.000 0.838 5 Q CB 0.257 29.079 28.738 0.139 0.000 0.906 5 Q HN 0.360 nan 8.270 nan 0.000 0.444 6 c N -1.976 116.625 118.600 0.001 0.000 3.188 6 c HA 0.193 4.763 4.570 0.000 0.000 0.315 6 c C 2.331 176.412 174.090 -0.016 0.000 1.285 6 c CA -0.838 55.490 56.329 -0.002 0.000 1.729 6 c CB -0.544 41.954 42.510 -0.020 0.000 2.257 6 c HN 0.639 nan 8.230 nan 0.000 0.645 7 C N 0.773 120.056 119.300 -0.028 0.000 2.519 7 C HA 0.052 4.512 4.460 0.000 0.000 0.297 7 C C 2.869 177.851 174.990 -0.013 0.000 1.414 7 C CA 1.474 60.477 59.018 -0.025 0.000 1.893 7 C CB -0.909 26.809 27.740 -0.037 0.000 2.134 7 C HN 0.528 nan 8.230 nan 0.000 0.580 8 T N 0.490 115.037 114.554 -0.012 0.000 2.708 8 T HA -0.051 4.299 4.350 0.000 0.000 0.266 8 T C 1.092 175.794 174.700 0.002 0.000 1.037 8 T CA 1.747 63.844 62.100 -0.005 0.000 1.146 8 T CB -0.298 68.567 68.868 -0.004 0.000 0.865 8 T HN 0.591 nan 8.240 nan 0.000 0.435 9 S N -1.003 114.701 115.700 0.007 0.000 2.748 9 S HA 0.644 5.114 4.470 0.000 0.000 0.299 9 S C -0.675 173.934 174.600 0.016 0.000 1.119 9 S CA -0.920 57.288 58.200 0.014 0.000 0.997 9 S CB 0.471 63.684 63.200 0.022 0.000 1.223 9 S HN 0.231 nan 8.310 nan 0.000 0.541 10 I N 1.284 121.867 120.570 0.022 0.000 2.377 10 I HA 0.357 4.527 4.170 0.000 0.000 0.293 10 I C -0.542 175.599 176.117 0.040 0.000 0.987 10 I CA -0.594 60.721 61.300 0.025 0.000 1.185 10 I CB 1.426 39.439 38.000 0.021 0.000 1.341 10 I HN 0.479 nan 8.210 nan 0.000 0.455 11 c N 4.424 123.052 118.600 0.047 0.000 2.401 11 c HA 0.399 4.969 4.570 0.000 0.000 0.365 11 c C 0.998 175.130 174.090 0.069 0.000 1.250 11 c CA -0.486 55.886 56.329 0.071 0.000 2.131 11 c CB 0.869 43.431 42.510 0.087 0.000 2.445 11 c HN 0.886 nan 8.230 nan 0.000 0.550 12 S N 2.705 118.457 115.700 0.088 0.000 2.608 12 S HA 0.204 4.674 4.470 0.000 0.000 0.261 12 S C 0.951 175.610 174.600 0.098 0.000 1.314 12 S CA -0.490 57.764 58.200 0.091 0.000 0.992 12 S CB 0.336 63.602 63.200 0.110 0.000 0.935 12 S HN 0.663 nan 8.310 nan 0.000 0.564 13 L N 0.842 122.119 121.223 0.090 0.000 2.012 13 L HA -0.043 4.297 4.340 0.000 0.000 0.210 13 L C 2.211 179.132 176.870 0.085 0.000 1.073 13 L CA 1.983 56.868 54.840 0.077 0.000 0.748 13 L CB -1.485 40.614 42.059 0.065 0.000 0.891 13 L HN 0.890 nan 8.230 nan 0.000 0.431 14 Y N 0.128 120.437 120.300 0.015 0.000 2.165 14 Y HA -0.328 4.222 4.550 0.000 0.000 0.286 14 Y C 2.593 178.494 175.900 0.002 0.000 1.155 14 Y CA 2.285 60.387 58.100 0.004 0.000 1.164 14 Y CB -0.223 38.236 38.460 -0.002 0.000 0.978 14 Y HN 0.385 nan 8.280 nan 0.000 0.513 15 Q N -0.021 119.879 119.800 0.167 0.000 2.084 15 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 15 Q C 2.360 178.387 176.000 0.046 0.000 0.978 15 Q CA 1.890 57.752 55.803 0.098 0.000 0.844 15 Q CB -0.255 28.584 28.738 0.169 0.000 0.898 15 Q HN 0.532 nan 8.270 nan 0.000 0.426 16 L N 0.713 121.988 121.223 0.086 0.000 2.083 16 L HA -0.210 4.130 4.340 0.000 0.000 0.209 16 L C 2.034 178.949 176.870 0.076 0.000 1.083 16 L CA 1.164 56.089 54.840 0.141 0.000 0.752 16 L CB -0.253 41.857 42.059 0.085 0.000 0.899 16 L HN 0.279 nan 8.230 nan 0.000 0.433 17 E N -0.163 119.988 120.200 -0.081 0.000 2.409 17 E HA -0.180 4.170 4.350 0.000 0.000 0.198 17 E C 1.488 177.930 176.600 -0.263 0.000 1.024 17 E CA 0.645 56.951 56.400 -0.156 0.000 0.861 17 E CB -0.257 29.320 29.700 -0.205 0.000 0.788 17 E HN 0.628 nan 8.360 nan 0.000 0.521 18 N N -0.174 118.287 118.700 -0.398 0.000 2.519 18 N HA -0.146 4.594 4.740 0.000 0.000 0.186 18 N C 0.509 175.633 175.510 -0.644 0.000 1.062 18 N CA 0.668 53.379 53.050 -0.565 0.000 0.910 18 N CB 0.060 38.118 38.487 -0.716 0.000 0.958 18 N HN 0.221 nan 8.380 nan 0.000 0.445 19 Y N -0.439 119.814 120.300 -0.079 0.000 2.507 19 Y HA 0.292 4.842 4.550 -0.000 0.000 0.254 19 Y C 0.586 176.458 175.900 -0.047 0.000 1.171 19 Y CA -0.990 57.079 58.100 -0.051 0.000 1.238 19 Y CB -0.205 38.233 38.460 -0.037 0.000 1.148 19 Y HN -0.007 nan 8.280 nan 0.000 0.525 20 C N 1.639 120.942 119.300 0.005 0.000 2.595 20 C HA 0.170 4.630 4.460 0.000 0.000 0.384 20 C C 0.951 175.929 174.990 -0.020 0.000 1.289 20 C CA -0.936 58.078 59.018 -0.005 0.000 2.372 20 C CB 0.003 27.723 27.740 -0.032 0.000 2.593 20 C HN 0.407 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.694 118.700 -0.010 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 21 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667