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 1p0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKVFKRLEK LFSKIWNDK 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 A HA 0.000 4.333 4.320 0.021 0.000 0.244 1 A C 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 K N 0.737 121.158 120.400 0.034 0.000 2.487 2 K HA -0.064 4.274 4.320 0.030 0.000 0.192 2 K C -0.195 176.437 176.600 0.053 0.000 1.027 2 K CA -0.419 55.891 56.287 0.038 0.000 1.054 2 K CB 0.082 32.604 32.500 0.036 0.000 0.824 2 K HN 0.210 8.483 8.250 0.038 0.000 0.510 3 K N -2.633 117.807 120.400 0.066 0.000 3.012 3 K HA -0.221 4.169 4.320 0.118 0.000 0.259 3 K C 0.039 176.718 176.600 0.133 0.000 0.989 3 K CA 0.797 57.143 56.287 0.099 0.000 0.728 3 K CB -1.391 31.149 32.500 0.067 0.000 1.260 3 K HN -0.191 8.011 8.250 0.055 0.081 0.480 4 V N 0.102 120.089 119.914 0.121 0.000 3.078 4 V HA -0.255 3.911 4.120 0.077 0.000 0.265 4 V C 0.679 176.848 176.094 0.125 0.000 1.122 4 V CA 1.555 63.913 62.300 0.097 0.000 1.141 4 V CB -0.741 31.120 31.823 0.063 0.000 0.735 4 V HN 0.152 8.388 8.190 0.109 0.019 0.498 5 F N 1.208 121.175 119.950 0.027 0.000 2.225 5 F HA -0.462 4.089 4.527 0.039 0.000 0.302 5 F C 0.911 176.739 175.800 0.047 0.000 1.068 5 F CA 3.269 61.292 58.000 0.037 0.000 1.327 5 F CB -0.260 38.761 39.000 0.034 0.000 1.043 5 F HN -0.200 8.206 8.300 0.310 0.080 0.506 6 K N -0.723 119.796 120.400 0.198 0.000 2.097 6 K HA -0.295 4.280 4.320 0.160 -0.159 0.205 6 K C 2.429 179.048 176.600 0.032 0.000 1.050 6 K CA 2.761 59.122 56.287 0.123 0.000 0.938 6 K CB -0.191 32.380 32.500 0.119 0.000 0.718 6 K HN -0.655 7.680 8.250 0.226 0.050 0.442 7 R N -1.000 119.511 120.500 0.018 0.000 2.096 7 R HA -0.261 4.087 4.340 0.013 0.000 0.235 7 R C 2.536 178.812 176.300 -0.039 0.000 1.127 7 R CA 2.527 58.626 56.100 -0.002 0.000 0.968 7 R CB -0.595 29.706 30.300 0.001 0.000 0.861 7 R HN 0.049 8.231 8.270 0.041 0.113 0.440 8 L N -0.755 120.403 121.223 -0.108 0.000 2.046 8 L HA -0.308 3.959 4.340 -0.122 0.000 0.208 8 L C 2.027 178.845 176.870 -0.088 0.000 1.077 8 L CA 3.233 57.976 54.840 -0.162 0.000 0.747 8 L CB -0.210 41.651 42.059 -0.328 0.000 0.896 8 L HN -0.529 7.520 8.230 -0.120 0.109 0.432 9 E N -1.809 118.337 120.200 -0.090 0.000 2.150 9 E HA -0.392 4.052 4.350 0.157 0.000 0.193 9 E C 2.479 179.156 176.600 0.128 0.000 0.985 9 E CA 2.968 59.402 56.400 0.057 0.000 0.814 9 E CB -0.367 29.356 29.700 0.039 0.000 0.752 9 E HN -0.600 7.575 8.360 -0.163 0.088 0.466 10 K N -0.328 120.113 120.400 0.069 0.000 2.155 10 K HA -0.208 4.170 4.320 0.096 0.000 0.203 10 K C 2.262 178.912 176.600 0.082 0.000 1.052 10 K CA 2.762 59.095 56.287 0.077 0.000 0.948 10 K CB -0.140 32.386 32.500 0.044 0.000 0.728 10 K HN -0.490 7.649 8.250 0.028 0.128 0.448 11 L N -1.011 120.236 121.223 0.040 0.000 2.291 11 L HA -0.235 4.103 4.340 -0.003 0.000 0.214 11 L C 1.218 178.091 176.870 0.004 0.000 1.120 11 L CA 2.684 57.518 54.840 -0.010 0.000 0.799 11 L CB 0.040 42.049 42.059 -0.083 0.000 0.925 11 L HN -0.459 7.664 8.230 0.018 0.117 0.446 12 F N -1.580 118.368 119.950 -0.004 0.000 2.234 12 F HA -0.256 4.221 4.527 -0.083 0.000 0.296 12 F C 1.227 177.118 175.800 0.150 0.000 1.089 12 F CA 2.487 60.495 58.000 0.013 0.000 1.343 12 F CB 0.026 39.063 39.000 0.063 0.000 1.040 12 F HN -0.954 7.320 8.300 0.226 0.162 0.498 13 S N -0.251 115.698 115.700 0.415 0.000 2.402 13 S HA -0.361 4.456 4.470 0.578 0.000 0.229 13 S C 1.782 176.546 174.600 0.273 0.000 1.021 13 S CA 3.347 61.774 58.200 0.379 0.000 0.974 13 S CB -0.223 63.107 63.200 0.216 0.000 0.800 13 S HN -0.488 7.921 8.310 0.325 0.095 0.484 14 K N 0.665 121.163 120.400 0.163 0.000 2.148 14 K HA -0.270 4.106 4.320 0.095 0.000 0.204 14 K C 1.999 178.641 176.600 0.070 0.000 1.050 14 K CA 3.247 59.588 56.287 0.090 0.000 0.942 14 K CB -0.176 32.344 32.500 0.033 0.000 0.724 14 K HN -0.826 7.391 8.250 0.147 0.121 0.446 15 I N -0.500 120.094 120.570 0.040 0.000 2.315 15 I HA -0.420 3.706 4.170 -0.074 0.000 0.248 15 I C 1.690 177.798 176.117 -0.013 0.000 1.117 15 I CA 3.283 64.544 61.300 -0.065 0.000 1.404 15 I CB -0.411 37.453 38.000 -0.226 0.000 1.071 15 I HN -0.904 7.220 8.210 0.064 0.125 0.419 16 W N -1.445 119.906 121.300 0.085 0.000 2.595 16 W HA -0.229 4.467 4.660 0.060 0.000 0.257 16 W C 1.214 177.755 176.519 0.037 0.000 1.267 16 W CA 3.312 60.694 57.345 0.063 0.000 1.300 16 W CB -0.657 28.840 29.460 0.062 0.000 1.120 16 W HN -0.543 7.751 8.180 0.329 0.084 0.618 17 N N -1.672 117.165 118.700 0.228 0.000 2.368 17 N HA -0.122 4.702 4.740 0.139 0.000 0.176 17 N C 0.834 176.396 175.510 0.088 0.000 1.021 17 N CA 2.339 55.471 53.050 0.137 0.000 0.888 17 N CB 0.559 39.109 38.487 0.105 0.000 0.995 17 N HN -0.543 7.786 8.380 0.215 0.180 0.437 18 D N -1.513 118.926 120.400 0.065 0.000 2.271 18 D HA 0.029 4.687 4.640 0.030 0.000 0.206 18 D C -0.068 176.250 176.300 0.030 0.000 0.967 18 D CA 1.368 55.386 54.000 0.031 0.000 0.867 18 D CB 0.409 41.211 40.800 0.002 0.000 0.960 18 D HN -0.447 7.862 8.370 0.068 0.102 0.509 19 K N 0.000 120.426 120.400 0.043 0.000 2.780 19 K HA 0.000 4.329 4.320 0.016 0.000 0.191 19 K CA 0.000 56.313 56.287 0.043 0.000 0.838 19 K CB 0.000 32.527 32.500 0.045 0.000 1.064 19 K HN 0.000 8.285 8.250 0.058 0.000 0.543