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 2c5i_1_P DATA FIRST_RESID 8 DATA SEQUENCE KKSLRVSSLN KDRRLLLREF YNL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.600 176.600 -0.001 0.000 0.988 8 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 8 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 K N 1.205 121.605 120.400 -0.001 0.000 2.561 9 K HA 0.359 4.680 4.320 0.003 0.000 0.254 9 K C -1.614 174.985 176.600 -0.001 0.000 0.942 9 K CA -0.738 55.549 56.287 -0.001 0.000 0.818 9 K CB 2.258 34.757 32.500 -0.001 0.000 1.306 9 K HN 0.549 nan 8.250 nan 0.000 0.435 10 S N 3.234 118.933 115.700 -0.001 0.000 2.733 10 S HA 0.310 4.782 4.470 0.003 0.000 0.307 10 S C 0.549 175.148 174.600 -0.001 0.000 1.127 10 S CA -0.705 57.495 58.200 -0.001 0.000 1.097 10 S CB 0.697 63.897 63.200 -0.001 0.000 1.003 10 S HN 0.530 nan 8.310 nan 0.000 0.477 11 L N 1.435 122.658 121.223 -0.001 0.000 2.477 11 L HA 0.224 4.566 4.340 0.003 0.000 0.220 11 L C 1.046 177.915 176.870 -0.001 0.000 1.106 11 L CA 0.475 55.314 54.840 -0.001 0.000 0.851 11 L CB 0.125 42.183 42.059 -0.001 0.000 0.994 11 L HN 0.402 nan 8.230 nan 0.000 0.462 12 R N -0.073 120.427 120.500 -0.001 0.000 2.441 12 R HA 0.303 4.645 4.340 0.003 0.000 0.284 12 R C -0.526 175.774 176.300 -0.001 0.000 1.070 12 R CA -0.402 55.697 56.100 -0.002 0.000 1.047 12 R CB 1.587 31.886 30.300 -0.002 0.000 1.016 12 R HN -0.154 nan 8.270 nan 0.000 0.477 13 V N 2.895 122.809 119.914 -0.001 0.000 2.546 13 V HA 0.063 4.185 4.120 0.003 0.000 0.284 13 V C 0.260 176.354 176.094 -0.001 0.000 1.050 13 V CA -0.311 61.988 62.300 -0.001 0.000 0.981 13 V CB 1.541 33.364 31.823 -0.001 0.000 0.990 13 V HN 0.948 nan 8.190 nan 0.000 0.474 14 S N 3.385 119.085 115.700 -0.000 0.000 2.548 14 S HA 0.412 4.883 4.470 0.003 0.000 0.277 14 S C 0.668 175.268 174.600 0.001 0.000 1.315 14 S CA 0.148 58.348 58.200 0.000 0.000 1.050 14 S CB 1.194 64.394 63.200 0.001 0.000 0.918 14 S HN 1.059 nan 8.310 nan 0.000 0.497 15 S N 0.133 115.834 115.700 0.001 0.000 2.488 15 S HA -0.145 4.326 4.470 0.003 0.000 0.258 15 S C 0.621 175.222 174.600 0.001 0.000 1.281 15 S CA 0.657 58.858 58.200 0.002 0.000 1.334 15 S CB -1.635 61.566 63.200 0.002 0.000 1.647 15 S HN 0.939 nan 8.310 nan 0.000 0.635 16 L N 3.035 124.258 121.223 0.000 0.000 2.056 16 L HA 0.103 4.445 4.340 0.003 0.000 0.207 16 L C 1.749 178.618 176.870 -0.001 0.000 1.078 16 L CA 2.225 57.065 54.840 -0.001 0.000 0.749 16 L CB -0.876 41.182 42.059 -0.002 0.000 0.901 16 L HN 0.342 nan 8.230 nan 0.000 0.433 17 N N 0.445 119.145 118.700 -0.001 0.000 2.120 17 N HA -0.238 4.503 4.740 0.003 0.000 0.188 17 N C 1.810 177.320 175.510 0.000 0.000 1.024 17 N CA 1.646 54.695 53.050 -0.002 0.000 0.852 17 N CB -0.317 38.169 38.487 -0.002 0.000 1.003 17 N HN 0.513 nan 8.380 nan 0.000 0.424 18 K N 1.148 121.550 120.400 0.002 0.000 2.057 18 K HA -0.135 4.187 4.320 0.003 0.000 0.207 18 K C 0.879 177.483 176.600 0.006 0.000 1.049 18 K CA 1.500 57.789 56.287 0.005 0.000 0.931 18 K CB 0.038 32.541 32.500 0.005 0.000 0.714 18 K HN -0.011 nan 8.250 nan 0.000 0.440 19 D N 0.618 121.021 120.400 0.005 0.000 2.144 19 D HA -0.132 4.509 4.640 0.003 0.000 0.199 19 D C 2.058 178.361 176.300 0.005 0.000 0.984 19 D CA 0.993 54.996 54.000 0.006 0.000 0.834 19 D CB -0.153 40.649 40.800 0.005 0.000 0.955 19 D HN 0.288 nan 8.370 nan 0.000 0.465 20 R N 0.465 120.966 120.500 0.001 0.000 2.081 20 R HA -0.014 4.327 4.340 0.003 0.000 0.235 20 R C 2.431 178.731 176.300 0.000 0.000 1.131 20 R CA 0.891 56.989 56.100 -0.003 0.000 0.960 20 R CB -0.055 30.240 30.300 -0.009 0.000 0.856 20 R HN 0.157 nan 8.270 nan 0.000 0.436 21 R N 0.482 120.985 120.500 0.004 0.000 2.081 21 R HA -0.076 4.266 4.340 0.003 0.000 0.235 21 R C 2.356 178.669 176.300 0.022 0.000 1.131 21 R CA 1.159 57.265 56.100 0.011 0.000 0.960 21 R CB -0.344 29.963 30.300 0.011 0.000 0.856 21 R HN 0.208 nan 8.270 nan 0.000 0.436 22 L N 0.419 121.655 121.223 0.021 0.000 2.012 22 L HA -0.218 4.124 4.340 0.003 0.000 0.210 22 L C 2.452 179.343 176.870 0.035 0.000 1.073 22 L CA 0.872 55.729 54.840 0.028 0.000 0.748 22 L CB -0.574 41.498 42.059 0.021 0.000 0.891 22 L HN 0.203 nan 8.230 nan 0.000 0.431 23 L N -0.080 121.160 121.223 0.028 0.000 2.046 23 L HA -0.183 4.159 4.340 0.003 0.000 0.208 23 L C 2.334 179.235 176.870 0.051 0.000 1.077 23 L CA 1.659 56.520 54.840 0.035 0.000 0.747 23 L CB -0.391 41.681 42.059 0.021 0.000 0.896 23 L HN 0.083 nan 8.230 nan 0.000 0.432 24 L N -0.775 120.465 121.223 0.028 0.000 2.046 24 L HA -0.186 4.156 4.340 0.003 0.000 0.208 24 L C 2.744 179.672 176.870 0.096 0.000 1.077 24 L CA 1.346 56.197 54.840 0.019 0.000 0.747 24 L CB -0.438 41.611 42.059 -0.018 0.000 0.896 24 L HN 0.221 nan 8.230 nan 0.000 0.432 25 R N -0.457 120.100 120.500 0.095 0.000 2.152 25 R HA -0.125 4.216 4.340 0.003 0.000 0.232 25 R C 1.932 178.320 176.300 0.146 0.000 1.117 25 R CA 0.723 56.898 56.100 0.126 0.000 0.981 25 R CB -0.170 30.180 30.300 0.083 0.000 0.870 25 R HN 0.255 nan 8.270 nan 0.000 0.451 26 E N 0.114 120.384 120.200 0.115 0.000 2.418 26 E HA -0.144 4.208 4.350 0.003 0.000 0.197 26 E C 1.297 177.955 176.600 0.096 0.000 1.026 26 E CA 0.523 56.978 56.400 0.092 0.000 0.862 26 E CB -0.101 29.635 29.700 0.060 0.000 0.799 26 E HN 0.284 nan 8.360 nan 0.000 0.518 27 F N -0.296 119.614 119.950 -0.067 0.000 2.293 27 F HA -0.191 4.337 4.527 0.002 0.000 0.300 27 F C 1.401 176.992 175.800 -0.349 0.000 1.086 27 F CA 1.188 59.047 58.000 -0.235 0.000 1.375 27 F CB 0.024 38.813 39.000 -0.351 0.000 1.045 27 F HN -0.005 nan 8.300 nan 0.000 0.516 28 Y N -0.722 119.586 120.300 0.014 0.000 2.441 28 Y HA 0.142 4.693 4.550 0.001 0.000 0.288 28 Y C 1.021 176.874 175.900 -0.079 0.000 1.118 28 Y CA 0.090 58.146 58.100 -0.073 0.000 1.215 28 Y CB -0.625 37.860 38.460 0.042 0.000 1.118 28 Y HN -0.263 nan 8.280 nan 0.000 0.547 29 N N 2.618 121.376 118.700 0.097 0.000 1.926 29 N HA -0.155 4.587 4.740 0.003 0.000 0.270 29 N C -0.790 174.716 175.510 -0.008 0.000 1.332 29 N CA 0.624 53.697 53.050 0.038 0.000 1.065 29 N CB -0.311 38.193 38.487 0.028 0.000 1.465 29 N HN 0.164 nan 8.380 nan 0.000 0.472 30 L N 0.000 121.224 121.223 0.001 0.000 2.949 30 L HA 0.000 4.342 4.340 0.003 0.000 0.249 30 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 30 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502