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 1ets_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.999 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N -0.084 108.725 108.800 0.016 0.000 2.245 2 G HA2 -0.272 nan 3.960 nan 0.000 0.264 2 G HA3 -0.272 nan 3.960 nan 0.000 0.264 2 G C -1.411 173.502 174.900 0.022 0.000 0.985 2 G CA 0.588 45.697 45.100 0.014 0.000 0.625 2 G HN 0.275 8.575 8.290 0.017 0.000 0.536 3 L N 0.532 121.773 121.223 0.029 0.000 2.272 3 L HA 0.041 nan 4.340 nan 0.000 0.289 3 L C -0.888 176.017 176.870 0.059 0.000 1.032 3 L CA -1.123 53.743 54.840 0.043 0.000 0.810 3 L CB 0.235 42.316 42.059 0.037 0.000 1.205 3 L HN -0.974 7.178 8.230 0.026 0.094 0.422 4 R N 3.956 124.512 120.500 0.094 0.000 2.594 4 R HA 0.088 nan 4.340 nan 0.000 0.272 4 R C -0.993 175.378 176.300 0.119 0.000 1.074 4 R CA -0.853 55.330 56.100 0.137 0.000 1.105 4 R CB -0.932 29.519 30.300 0.252 0.000 1.008 4 R HN -0.056 8.544 8.270 0.091 -0.275 0.472 5 P HA -0.174 nan 4.420 nan 0.000 0.213 5 P C 0.320 177.602 177.300 -0.031 0.000 1.170 5 P CA 2.504 65.617 63.100 0.021 0.000 0.893 5 P CB 0.163 31.867 31.700 0.007 0.000 0.784 6 L N -7.037 114.127 121.223 -0.099 0.000 2.693 6 L HA -0.085 nan 4.340 nan 0.000 0.242 6 L C -0.385 176.100 176.870 -0.641 0.000 1.157 6 L CA 0.953 55.603 54.840 -0.317 0.000 0.929 6 L CB -1.191 40.651 42.059 -0.362 0.000 1.103 6 L HN -0.052 8.155 8.230 -0.039 0.000 0.430 7 F N -2.129 117.821 119.950 -0.000 0.000 1.943 7 F HA 0.067 4.594 4.527 -0.000 0.000 0.219 7 F C 1.601 177.401 175.800 -0.000 0.000 1.259 7 F CA 1.500 59.500 58.000 -0.000 0.000 1.284 7 F CB 0.477 39.477 39.000 -0.000 0.000 1.919 7 F HN -0.853 7.330 8.300 -0.000 0.117 0.171 8 E N 0.739 121.064 120.200 0.208 0.000 2.086 8 E HA -0.314 nan 4.350 nan 0.000 0.200 8 E C 2.833 179.469 176.600 0.060 0.000 1.012 8 E CA 3.778 60.242 56.400 0.106 0.000 0.812 8 E CB -0.425 29.324 29.700 0.082 0.000 0.743 8 E HN 0.203 8.728 8.360 0.275 0.000 0.453 9 K N -1.891 118.536 120.400 0.046 0.000 2.296 9 K HA -0.124 nan 4.320 nan 0.000 0.200 9 K C 1.426 178.027 176.600 0.003 0.000 1.048 9 K CA 2.110 58.409 56.287 0.020 0.000 0.966 9 K CB -0.088 32.421 32.500 0.015 0.000 0.754 9 K HN -0.492 7.794 8.250 0.060 0.000 0.466 10 K N -3.253 117.141 120.400 -0.009 0.000 2.444 10 K HA 0.021 nan 4.320 nan 0.000 0.193 10 K C -0.856 175.743 176.600 -0.003 0.000 1.024 10 K CA -0.482 55.791 56.287 -0.024 0.000 1.077 10 K CB 0.048 32.507 32.500 -0.069 0.000 0.833 10 K HN -0.689 7.543 8.250 -0.007 0.014 0.517 11 Q N -3.782 116.032 119.800 0.022 0.000 2.468 11 Q HA -0.398 nan 4.340 nan 0.000 0.256 11 Q C -0.618 175.411 176.000 0.047 0.000 0.984 11 Q CA 0.586 56.410 55.803 0.034 0.000 1.110 11 Q CB -2.099 26.652 28.738 0.021 0.000 1.527 11 Q HN -0.401 7.676 8.270 0.029 0.211 0.535 12 V N -2.244 117.707 119.914 0.063 0.000 2.716 12 V HA 0.114 nan 4.120 nan 0.000 0.304 12 V C -0.895 175.325 176.094 0.211 0.000 1.053 12 V CA -1.335 61.024 62.300 0.099 0.000 0.984 12 V CB 1.148 32.996 31.823 0.041 0.000 1.021 12 V HN -0.366 7.803 8.190 0.051 0.052 0.467 13 Q N 2.063 121.974 119.800 0.185 0.000 2.823 13 Q HA 0.175 nan 4.340 nan 0.000 0.230 13 Q C -0.133 175.973 176.000 0.176 0.000 1.026 13 Q CA -0.613 55.282 55.803 0.154 0.000 0.940 13 Q CB 1.899 30.678 28.738 0.069 0.000 1.382 13 Q HN 0.348 8.698 8.270 0.134 0.000 0.502 14 G N -0.554 108.244 108.800 -0.004 0.000 2.593 14 G HA2 -0.368 nan 3.960 nan 0.000 0.237 14 G HA3 -0.368 nan 3.960 nan 0.000 0.237 14 G C -0.676 174.223 174.900 -0.003 0.000 1.312 14 G CA -0.484 44.614 45.100 -0.003 0.000 0.896 14 G HN 0.309 8.597 8.290 -0.004 0.000 0.574 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 8.268 8.270 -0.003 0.000 0.535