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 1m8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVGFFKRNRP PLEEDDEEGE 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 4.382 4.320 0.103 0.000 0.191 1 K C 0.000 176.782 176.600 0.304 0.000 0.988 1 K CA 0.000 56.391 56.287 0.174 0.000 0.838 1 K CB 0.000 32.542 32.500 0.070 0.000 1.064 2 V N -1.727 118.446 119.914 0.431 0.000 6.182 2 V HA 0.186 4.554 4.120 0.414 0.000 0.066 2 V C -0.512 175.672 176.094 0.150 0.000 0.823 2 V CA 0.606 63.112 62.300 0.343 0.000 1.135 2 V CB 0.594 32.548 31.823 0.219 0.000 2.051 2 V HN -0.425 8.066 8.190 0.503 0.000 0.544 3 G N -1.009 107.810 108.800 0.032 0.000 2.422 3 G HA2 -0.167 3.623 3.960 -0.284 0.000 0.218 3 G HA3 -0.167 3.662 3.960 -0.220 0.000 0.218 3 G C 0.201 174.969 174.900 -0.219 0.000 1.140 3 G CA 2.216 47.199 45.100 -0.195 0.000 0.775 3 G HN 0.341 8.688 8.290 0.095 0.000 0.545 4 F N -0.577 119.342 119.950 -0.051 0.000 2.027 4 F HA -0.379 4.134 4.527 -0.023 0.000 0.297 4 F C 1.156 176.948 175.800 -0.014 0.000 1.129 4 F CA 2.710 60.706 58.000 -0.007 0.000 1.195 4 F CB -0.189 38.845 39.000 0.057 0.000 0.960 4 F HN -0.523 7.921 8.300 0.268 0.016 0.485 5 F N -3.867 116.212 119.950 0.215 0.000 2.234 5 F HA -0.252 4.338 4.527 0.104 0.000 0.299 5 F C 0.354 176.192 175.800 0.063 0.000 1.087 5 F CA 0.864 58.930 58.000 0.110 0.000 1.340 5 F CB 0.044 39.094 39.000 0.084 0.000 1.031 5 F HN -0.202 8.413 8.300 0.524 0.000 0.500 6 K N -0.971 118.609 120.400 -1.367 0.000 3.129 6 K HA 0.044 3.848 4.320 -0.860 0.000 0.241 6 K C -1.211 175.116 176.600 -0.456 0.000 1.239 6 K CA -0.587 55.050 56.287 -1.083 0.000 1.239 6 K CB -0.988 30.774 32.500 -1.229 0.000 1.347 6 K HN -0.479 6.974 8.250 -1.174 0.093 0.435 7 R N -1.217 119.114 120.500 -0.281 0.000 2.624 7 R HA 0.065 4.299 4.340 -0.177 0.000 0.176 7 R C -0.182 176.055 176.300 -0.106 0.000 0.956 7 R CA 1.360 57.349 56.100 -0.186 0.000 1.723 7 R CB 1.526 31.694 30.300 -0.221 0.000 1.693 7 R HN -0.492 7.557 8.270 -0.234 0.080 0.520 8 N N -2.729 115.935 118.700 -0.061 0.000 2.211 8 N HA 0.240 4.965 4.740 -0.024 0.000 0.216 8 N C 0.597 176.115 175.510 0.014 0.000 1.240 8 N CA 0.576 53.618 53.050 -0.013 0.000 0.895 8 N CB 1.929 40.428 38.487 0.019 0.000 1.102 8 N HN -0.513 7.830 8.380 -0.061 0.000 0.498 9 R N -0.502 120.015 120.500 0.027 0.000 2.112 9 R HA 0.331 4.708 4.340 0.062 0.000 0.216 9 R C -0.416 175.910 176.300 0.044 0.000 1.080 9 R CA 1.111 57.251 56.100 0.065 0.000 0.996 9 R CB -2.102 28.288 30.300 0.149 0.000 0.902 9 R HN -0.852 7.421 8.270 0.005 0.000 0.449 10 P HA 0.042 4.480 4.420 0.031 0.000 0.215 10 P C -1.335 175.967 177.300 0.004 0.000 1.157 10 P CA 2.480 65.583 63.100 0.006 0.000 0.868 10 P CB -2.055 29.624 31.700 -0.035 0.000 0.788 11 P HA -0.054 4.363 4.420 -0.006 0.000 0.228 11 P C -1.228 176.076 177.300 0.006 0.000 1.151 11 P CA 1.062 64.160 63.100 -0.003 0.000 0.770 11 P CB -0.080 31.614 31.700 -0.010 0.000 0.786 12 L N -6.339 114.893 121.223 0.015 0.000 3.794 12 L HA 0.185 4.534 4.340 0.015 0.000 0.185 12 L C -0.044 176.842 176.870 0.027 0.000 1.179 12 L CA -0.361 54.491 54.840 0.019 0.000 0.903 12 L CB 0.467 42.539 42.059 0.021 0.000 1.582 12 L HN -0.607 7.431 8.230 0.018 0.203 0.677 13 E N 0.809 121.032 120.200 0.037 0.000 2.171 13 E HA 0.135 4.507 4.350 0.037 0.000 0.271 13 E C -0.649 175.991 176.600 0.068 0.000 0.916 13 E CA -0.683 55.743 56.400 0.045 0.000 0.774 13 E CB 1.217 30.942 29.700 0.042 0.000 1.128 13 E HN -0.630 7.754 8.360 0.040 0.000 0.403 14 E N 2.368 122.610 120.200 0.069 0.000 2.357 14 E HA -0.115 4.312 4.350 0.128 0.000 0.194 14 E C -0.622 176.054 176.600 0.126 0.000 1.177 14 E CA 0.279 56.743 56.400 0.107 0.000 0.998 14 E CB -0.219 29.533 29.700 0.087 0.000 1.106 14 E HN 0.289 8.681 8.360 0.053 0.000 0.470 15 D N -0.315 120.147 120.400 0.103 0.000 2.414 15 D HA -0.007 4.655 4.640 0.037 0.000 0.259 15 D C -0.439 175.924 176.300 0.105 0.000 1.269 15 D CA -0.449 53.593 54.000 0.070 0.000 1.028 15 D CB 1.347 42.176 40.800 0.047 0.000 1.093 15 D HN -0.499 7.771 8.370 0.091 0.154 0.545 16 D N -1.288 119.119 120.400 0.011 0.000 2.125 16 D HA -0.096 4.487 4.640 -0.096 0.000 0.266 16 D C 0.243 176.602 176.300 0.099 0.000 1.124 16 D CA 2.529 56.506 54.000 -0.038 0.000 0.913 16 D CB 0.994 41.694 40.800 -0.167 0.000 0.964 16 D HN 0.190 8.550 8.370 -0.016 0.000 0.370 17 E N -4.338 115.890 120.200 0.046 0.000 3.777 17 E HA -0.033 4.373 4.350 0.093 0.000 0.247 17 E C 1.985 178.603 176.600 0.029 0.000 1.256 17 E CA 0.672 57.112 56.400 0.066 0.000 1.786 17 E CB 1.198 30.943 29.700 0.075 0.000 1.722 17 E HN -0.028 8.330 8.360 -0.004 0.000 0.810 18 E N 2.129 122.333 120.200 0.007 0.000 2.114 18 E HA -0.239 4.111 4.350 0.000 0.000 0.199 18 E C 0.759 177.361 176.600 0.003 0.000 1.008 18 E CA 2.846 59.245 56.400 -0.001 0.000 0.810 18 E CB -0.436 29.255 29.700 -0.014 0.000 0.739 18 E HN 0.267 8.626 8.360 -0.003 0.000 0.456 19 G N -3.491 105.311 108.800 0.002 0.000 2.813 19 G HA2 -0.176 3.785 3.960 0.002 0.000 0.209 19 G HA3 -0.176 3.888 3.960 0.001 -0.104 0.209 19 G C -0.734 174.176 174.900 0.016 0.000 1.150 19 G CA -0.347 44.756 45.100 0.005 0.000 0.785 19 G HN 0.110 8.390 8.290 -0.003 0.008 0.535 20 E N 0.000 120.216 120.200 0.027 0.000 0.000 20 E HA 0.000 4.391 4.350 0.050 -0.011 0.000 20 E CA 0.000 56.422 56.400 0.037 0.000 0.000 20 E CB 0.000 29.717 29.700 0.028 0.000 0.000 20 E HN 0.000 8.133 8.360 0.027 0.243 0.000