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 1p5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKVSKRLEK LFSKIQNDK 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 4.317 4.320 -0.004 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N 1.661 122.057 120.400 -0.007 0.000 2.684 2 K HA 0.120 4.434 4.320 -0.010 0.000 0.215 2 K C 0.277 176.871 176.600 -0.010 0.000 1.073 2 K CA -0.031 56.251 56.287 -0.009 0.000 1.197 2 K CB 0.082 32.576 32.500 -0.011 0.000 0.955 2 K HN 0.243 8.489 8.250 -0.006 0.000 0.473 3 K N -2.000 118.395 120.400 -0.008 0.000 2.410 3 K HA 0.076 4.391 4.320 -0.008 0.000 0.200 3 K C 0.539 177.136 176.600 -0.006 0.000 1.023 3 K CA 0.507 56.790 56.287 -0.007 0.000 1.149 3 K CB -0.928 31.570 32.500 -0.004 0.000 0.859 3 K HN -0.031 8.118 8.250 -0.006 0.097 0.514 4 V N 1.086 120.995 119.914 -0.008 0.000 2.828 4 V HA -0.513 3.605 4.120 -0.003 0.000 0.260 4 V C 1.288 177.376 176.094 -0.009 0.000 1.101 4 V CA 3.054 65.350 62.300 -0.007 0.000 1.123 4 V CB -0.699 31.119 31.823 -0.008 0.000 0.704 4 V HN -0.089 8.012 8.190 -0.009 0.083 0.493 5 S N 0.019 115.711 115.700 -0.014 0.000 2.413 5 S HA -0.480 3.972 4.470 -0.029 0.000 0.237 5 S C 1.524 176.120 174.600 -0.007 0.000 1.044 5 S CA 3.195 61.383 58.200 -0.019 0.000 1.024 5 S CB -0.345 62.843 63.200 -0.021 0.000 0.829 5 S HN -0.148 8.087 8.310 -0.014 0.066 0.475 6 K N 0.969 121.369 120.400 -0.000 0.000 2.026 6 K HA -0.329 3.998 4.320 0.012 0.000 0.208 6 K C 2.176 178.784 176.600 0.014 0.000 1.048 6 K CA 3.089 59.382 56.287 0.009 0.000 0.929 6 K CB -0.232 32.273 32.500 0.007 0.000 0.713 6 K HN -0.242 7.968 8.250 -0.002 0.039 0.439 7 R N -1.358 119.149 120.500 0.010 0.000 2.081 7 R HA -0.285 4.066 4.340 0.018 0.000 0.235 7 R C 2.650 178.963 176.300 0.022 0.000 1.131 7 R CA 3.222 59.331 56.100 0.015 0.000 0.960 7 R CB -0.133 30.172 30.300 0.009 0.000 0.856 7 R HN -0.155 8.030 8.270 0.005 0.088 0.436 8 L N -0.945 120.285 121.223 0.011 0.000 2.056 8 L HA -0.366 3.985 4.340 0.019 0.000 0.207 8 L C 2.066 178.961 176.870 0.043 0.000 1.078 8 L CA 3.338 58.183 54.840 0.008 0.000 0.749 8 L CB -0.150 41.887 42.059 -0.037 0.000 0.901 8 L HN -0.375 7.775 8.230 0.001 0.081 0.433 9 E N -1.668 118.556 120.200 0.039 0.000 2.204 9 E HA -0.431 3.990 4.350 0.118 0.000 0.195 9 E C 2.260 178.922 176.600 0.104 0.000 0.990 9 E CA 3.076 59.525 56.400 0.082 0.000 0.821 9 E CB -0.414 29.317 29.700 0.051 0.000 0.750 9 E HN 0.588 8.759 8.360 0.018 0.200 0.477 10 K N -1.168 119.274 120.400 0.070 0.000 2.062 10 K HA -0.242 4.110 4.320 0.053 0.000 0.205 10 K C 2.548 179.192 176.600 0.074 0.000 1.051 10 K CA 2.778 59.100 56.287 0.059 0.000 0.941 10 K CB 0.028 32.550 32.500 0.038 0.000 0.719 10 K HN -0.373 7.758 8.250 0.053 0.151 0.440 11 L N -1.231 120.048 121.223 0.093 0.000 2.156 11 L HA -0.248 4.135 4.340 0.070 0.000 0.208 11 L C 2.459 179.430 176.870 0.168 0.000 1.095 11 L CA 2.812 57.716 54.840 0.107 0.000 0.770 11 L CB 0.258 42.379 42.059 0.104 0.000 0.914 11 L HN -0.588 7.607 8.230 0.086 0.086 0.439 12 F N -0.781 119.169 119.950 -0.000 0.000 2.615 12 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 12 F C 1.161 176.961 175.800 -0.000 0.000 1.124 12 F CA 1.111 59.111 58.000 -0.000 0.000 1.451 12 F CB -0.262 38.738 39.000 -0.000 0.000 1.103 12 F HN 0.100 8.478 8.300 0.291 0.097 0.569 13 S N -0.334 115.419 115.700 0.087 0.000 2.400 13 S HA -0.426 4.059 4.470 0.025 0.000 0.232 13 S C 1.616 176.186 174.600 -0.049 0.000 1.025 13 S CA 4.072 62.283 58.200 0.018 0.000 0.993 13 S CB -0.363 62.856 63.200 0.031 0.000 0.808 13 S HN -0.207 8.011 8.310 0.127 0.168 0.478 14 K N -0.447 119.917 120.400 -0.059 0.000 2.057 14 K HA -0.232 4.055 4.320 -0.055 0.000 0.207 14 K C 1.168 177.683 176.600 -0.141 0.000 1.049 14 K CA 2.648 58.889 56.287 -0.077 0.000 0.931 14 K CB -0.023 32.445 32.500 -0.054 0.000 0.714 14 K HN -0.752 7.460 8.250 -0.027 0.022 0.440 15 I N -3.821 116.592 120.570 -0.261 0.000 2.439 15 I HA -0.092 4.157 4.170 -0.242 -0.224 0.251 15 I C 2.876 178.806 176.117 -0.312 0.000 1.139 15 I CA 1.400 62.484 61.300 -0.360 0.000 1.438 15 I CB -0.382 37.203 38.000 -0.691 0.000 1.085 15 I HN -0.876 7.079 8.210 -0.291 0.080 0.427 16 Q N 0.448 120.081 119.800 -0.280 0.000 2.061 16 Q HA -0.308 3.938 4.340 -0.156 0.000 0.204 16 Q C 2.215 178.160 176.000 -0.091 0.000 0.984 16 Q CA 3.209 58.923 55.803 -0.149 0.000 0.846 16 Q CB 0.197 28.898 28.738 -0.062 0.000 0.902 16 Q HN -0.013 7.969 8.270 -0.293 0.111 0.421 17 N N -0.714 117.939 118.700 -0.078 0.000 3.259 17 N HA 0.048 4.763 4.740 -0.042 0.000 0.308 17 N C -1.157 174.319 175.510 -0.058 0.000 1.334 17 N CA 0.373 53.391 53.050 -0.053 0.000 1.202 17 N CB -0.853 37.612 38.487 -0.038 0.000 1.485 17 N HN -0.578 7.750 8.380 -0.087 0.000 0.549 18 D N -0.906 119.454 120.400 -0.067 0.000 2.460 18 D HA 0.062 4.667 4.640 -0.058 0.000 0.229 18 D C 0.175 176.450 176.300 -0.042 0.000 1.170 18 D CA 0.321 54.285 54.000 -0.061 0.000 0.827 18 D CB 0.498 41.251 40.800 -0.078 0.000 0.973 18 D HN -0.565 7.677 8.370 -0.074 0.083 0.496 19 K N 0.000 120.380 120.400 -0.033 0.000 2.780 19 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 19 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 19 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 19 K HN 0.000 8.125 8.250 -0.035 0.104 0.543