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 1sol_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHVVPNEVVV QRLFQVKGRR 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 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 1 K C 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 1 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 2 H N -0.183 118.890 119.070 0.004 0.000 4.498 2 H HA -0.151 4.406 4.556 0.003 0.000 0.261 2 H C -1.403 173.927 175.328 0.003 0.000 0.570 2 H CA 0.052 56.102 56.048 0.003 0.000 0.709 2 H CB 0.627 30.391 29.762 0.002 0.000 1.040 2 H HN -0.320 8.101 8.280 0.235 0.000 0.305 3 V N -2.328 117.653 119.914 0.112 0.000 2.872 3 V HA 0.339 4.498 4.120 0.064 0.000 0.367 3 V C -0.821 175.297 176.094 0.040 0.000 1.343 3 V CA 0.178 62.515 62.300 0.062 0.000 1.219 3 V CB -0.284 31.564 31.823 0.041 0.000 1.308 3 V HN 0.159 8.395 8.190 0.076 0.000 0.610 4 V N 4.672 124.613 119.914 0.045 0.000 2.339 4 V HA 0.223 4.348 4.120 0.009 0.000 0.234 4 V C -0.178 175.932 176.094 0.027 0.000 1.053 4 V CA 1.881 64.192 62.300 0.020 0.000 1.042 4 V CB -1.378 30.442 31.823 -0.006 0.000 0.678 4 V HN -0.084 8.155 8.190 0.081 0.000 0.475 5 P HA 0.231 4.662 4.420 0.018 0.000 0.259 5 P C -1.408 175.906 177.300 0.023 0.000 1.530 5 P CA -0.521 62.595 63.100 0.026 0.000 1.022 5 P CB 0.145 31.863 31.700 0.030 0.000 1.514 6 N N -0.310 118.406 118.700 0.026 0.000 2.614 6 N HA -0.278 4.476 4.740 0.022 0.000 0.276 6 N C -0.341 175.178 175.510 0.014 0.000 1.119 6 N CA 0.904 53.966 53.050 0.020 0.000 0.742 6 N CB -0.157 38.338 38.487 0.014 0.000 0.900 6 N HN 0.055 8.392 8.380 0.033 0.063 0.549 7 E N -1.124 119.084 120.200 0.014 0.000 2.564 7 E HA 0.109 4.460 4.350 0.001 0.000 0.203 7 E C -0.098 176.505 176.600 0.005 0.000 0.867 7 E CA 0.533 56.936 56.400 0.005 0.000 1.250 7 E CB -0.038 29.663 29.700 0.001 0.000 1.215 7 E HN 0.087 8.460 8.360 0.021 0.000 0.566 8 V N 2.279 122.196 119.914 0.005 0.000 1.973 8 V HA -0.095 4.029 4.120 0.007 0.000 0.255 8 V C -0.611 175.491 176.094 0.014 0.000 1.605 8 V CA 1.111 63.413 62.300 0.005 0.000 1.542 8 V CB -1.922 29.894 31.823 -0.010 0.000 1.504 8 V HN -0.027 8.166 8.190 0.006 0.000 0.505 9 V N 1.295 121.221 119.914 0.019 0.000 4.290 9 V HA 0.084 4.219 4.120 0.025 0.000 0.159 9 V C 1.200 177.314 176.094 0.032 0.000 1.350 9 V CA 1.755 64.070 62.300 0.024 0.000 1.154 9 V CB 0.306 32.142 31.823 0.021 0.000 1.236 9 V HN 0.057 8.206 8.190 0.018 0.052 0.608 10 V N 3.114 123.044 119.914 0.027 0.000 2.255 10 V HA -0.495 3.653 4.120 0.046 0.000 0.247 10 V C 2.005 178.136 176.094 0.062 0.000 1.051 10 V CA 5.135 67.456 62.300 0.036 0.000 1.018 10 V CB -0.484 31.345 31.823 0.011 0.000 0.641 10 V HN -0.146 8.055 8.190 0.018 0.000 0.445 11 Q N -1.362 118.463 119.800 0.040 0.000 2.061 11 Q HA -0.417 3.960 4.340 0.063 0.000 0.204 11 Q C 2.309 178.381 176.000 0.121 0.000 0.984 11 Q CA 3.628 59.472 55.803 0.069 0.000 0.846 11 Q CB -0.723 28.035 28.738 0.032 0.000 0.902 11 Q HN -0.524 7.757 8.270 0.017 0.000 0.421 12 R N -0.178 120.367 120.500 0.074 0.000 2.091 12 R HA -0.303 4.079 4.340 0.071 0.000 0.238 12 R C 2.346 178.688 176.300 0.071 0.000 1.136 12 R CA 3.046 59.184 56.100 0.063 0.000 0.959 12 R CB -0.486 29.835 30.300 0.035 0.000 0.856 12 R HN -0.147 8.153 8.270 0.051 0.000 0.437 13 L N -1.500 119.768 121.223 0.075 0.000 2.043 13 L HA -0.461 3.904 4.340 0.042 0.000 0.212 13 L C 2.093 179.022 176.870 0.098 0.000 1.075 13 L CA 3.039 57.922 54.840 0.072 0.000 0.752 13 L CB -0.417 41.683 42.059 0.068 0.000 0.891 13 L HN -0.290 7.971 8.230 0.073 0.012 0.432 14 F N -0.529 119.420 119.950 -0.002 0.000 2.126 14 F HA -0.585 3.941 4.527 -0.001 0.000 0.299 14 F C 1.625 177.424 175.800 -0.002 0.000 1.096 14 F CA 3.690 61.689 58.000 -0.002 0.000 1.255 14 F CB 0.151 39.150 39.000 -0.002 0.000 0.997 14 F HN -0.319 8.066 8.300 0.265 0.073 0.479 15 Q N -1.833 118.039 119.800 0.119 0.000 2.020 15 Q HA -0.385 3.961 4.340 0.009 0.000 0.202 15 Q C 2.902 178.876 176.000 -0.043 0.000 0.982 15 Q CA 3.016 58.836 55.803 0.028 0.000 0.838 15 Q CB 0.066 28.843 28.738 0.066 0.000 0.899 15 Q HN -0.254 8.136 8.270 0.199 0.000 0.423 16 V N 0.896 120.797 119.914 -0.021 0.000 2.255 16 V HA -0.482 3.618 4.120 -0.032 0.000 0.247 16 V C 2.089 178.141 176.094 -0.071 0.000 1.051 16 V CA 4.194 66.473 62.300 -0.035 0.000 1.018 16 V CB -0.359 31.456 31.823 -0.014 0.000 0.641 16 V HN 0.185 8.380 8.190 0.009 0.000 0.445 17 K N -0.509 119.834 120.400 -0.096 0.000 2.442 17 K HA -0.210 4.058 4.320 -0.086 0.000 0.198 17 K C 0.622 177.107 176.600 -0.192 0.000 1.044 17 K CA 1.850 58.061 56.287 -0.127 0.000 0.948 17 K CB -0.068 32.365 32.500 -0.113 0.000 0.762 17 K HN -0.246 7.960 8.250 -0.074 0.000 0.472 18 G N -2.300 106.346 108.800 -0.257 0.000 3.774 18 G HA2 0.033 3.858 3.960 -0.226 0.000 0.287 18 G HA3 0.033 3.757 3.960 -0.393 0.000 0.287 18 G C -1.146 173.663 174.900 -0.151 0.000 1.030 18 G CA -0.159 44.784 45.100 -0.262 0.000 0.824 18 G HN -0.596 7.480 8.290 -0.223 0.080 0.518 19 R N 0.590 121.028 120.500 -0.103 0.000 2.658 19 R HA 0.041 4.346 4.340 -0.059 0.000 0.287 19 R C -1.597 174.675 176.300 -0.048 0.000 1.209 19 R CA -0.536 55.526 56.100 -0.064 0.000 1.046 19 R CB 1.220 31.489 30.300 -0.050 0.000 1.247 19 R HN -0.662 7.544 8.270 -0.107 0.000 0.405 20 R N 0.000 120.477 120.500 -0.039 0.000 0.000 20 R HA 0.000 4.323 4.340 -0.028 0.000 0.000 20 R CA 0.000 56.082 56.100 -0.030 0.000 0.000 20 R CB 0.000 30.287 30.300 -0.022 0.000 0.000 20 R HN 0.000 8.246 8.270 -0.040 0.000 0.000