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 1p0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKVFKRLEK 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 4.327 4.320 0.012 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 K N 1.217 121.628 120.400 0.018 0.000 3.173 2 K HA 0.086 4.423 4.320 0.028 0.000 0.255 2 K C -1.029 175.591 176.600 0.034 0.000 1.235 2 K CA -0.041 56.260 56.287 0.022 0.000 1.250 2 K CB -1.021 31.484 32.500 0.009 0.000 1.382 2 K HN 0.149 8.406 8.250 0.012 0.000 0.421 3 K N -1.946 118.485 120.400 0.052 0.000 2.972 3 K HA 0.116 4.497 4.320 0.101 0.000 0.209 3 K C 0.261 176.931 176.600 0.117 0.000 1.128 3 K CA -0.197 56.142 56.287 0.086 0.000 1.024 3 K CB 0.222 32.760 32.500 0.062 0.000 0.754 3 K HN -0.651 7.532 8.250 0.045 0.094 0.454 4 V N 2.062 122.040 119.914 0.106 0.000 3.241 4 V HA -0.282 3.875 4.120 0.062 0.000 0.269 4 V C 1.619 177.777 176.094 0.107 0.000 1.151 4 V CA 0.672 63.023 62.300 0.085 0.000 1.158 4 V CB -0.856 31.003 31.823 0.060 0.000 0.764 4 V HN 0.125 8.372 8.190 0.095 0.000 0.508 5 F N 1.233 121.184 119.950 0.000 0.000 2.225 5 F HA -0.477 4.049 4.527 -0.002 0.000 0.302 5 F C 1.017 176.816 175.800 -0.002 0.000 1.068 5 F CA 3.169 61.167 58.000 -0.003 0.000 1.327 5 F CB -0.365 38.630 39.000 -0.008 0.000 1.043 5 F HN -0.199 8.180 8.300 0.287 0.093 0.506 6 K N -1.693 118.740 120.400 0.055 0.000 2.097 6 K HA -0.375 3.912 4.320 -0.054 0.000 0.205 6 K C 2.272 178.829 176.600 -0.072 0.000 1.050 6 K CA 3.124 59.400 56.287 -0.018 0.000 0.938 6 K CB -0.078 32.447 32.500 0.043 0.000 0.718 6 K HN -0.638 7.646 8.250 0.143 0.052 0.442 7 R N -0.779 119.694 120.500 -0.044 0.000 2.120 7 R HA -0.277 4.047 4.340 -0.026 0.000 0.234 7 R C 2.578 178.834 176.300 -0.072 0.000 1.123 7 R CA 2.581 58.658 56.100 -0.039 0.000 0.975 7 R CB -0.630 29.663 30.300 -0.013 0.000 0.866 7 R HN 0.015 8.163 8.270 -0.010 0.116 0.446 8 L N -1.708 119.428 121.223 -0.145 0.000 2.083 8 L HA -0.366 3.918 4.340 -0.092 0.000 0.209 8 L C 1.959 178.730 176.870 -0.165 0.000 1.083 8 L CA 3.826 58.558 54.840 -0.180 0.000 0.752 8 L CB -0.280 41.583 42.059 -0.327 0.000 0.899 8 L HN -0.483 7.524 8.230 -0.167 0.123 0.433 9 E N -1.379 118.685 120.200 -0.227 0.000 2.106 9 E HA -0.308 3.950 4.350 -0.154 0.000 0.192 9 E C 2.260 178.861 176.600 0.001 0.000 0.984 9 E CA 2.733 59.050 56.400 -0.138 0.000 0.806 9 E CB -0.590 29.015 29.700 -0.159 0.000 0.750 9 E HN -0.596 7.475 8.360 -0.288 0.116 0.458 10 K N -1.160 119.231 120.400 -0.016 0.000 2.155 10 K HA -0.228 4.106 4.320 0.023 0.000 0.203 10 K C 2.419 179.034 176.600 0.024 0.000 1.052 10 K CA 2.688 58.981 56.287 0.010 0.000 0.948 10 K CB -0.072 32.426 32.500 -0.004 0.000 0.728 10 K HN -0.750 7.361 8.250 -0.050 0.110 0.448 11 L N -0.874 120.362 121.223 0.022 0.000 2.141 11 L HA -0.326 4.018 4.340 0.006 0.000 0.209 11 L C 1.550 178.454 176.870 0.056 0.000 1.094 11 L CA 2.471 57.326 54.840 0.025 0.000 0.763 11 L CB -0.009 42.060 42.059 0.017 0.000 0.908 11 L HN -0.294 7.821 8.230 0.001 0.115 0.437 12 F N -0.695 119.217 119.950 -0.064 0.000 2.216 12 F HA -0.361 4.138 4.527 -0.047 0.000 0.300 12 F C 1.087 176.864 175.800 -0.039 0.000 1.085 12 F CA 3.480 61.448 58.000 -0.053 0.000 1.326 12 F CB 0.035 38.995 39.000 -0.065 0.000 1.027 12 F HN -0.520 7.771 8.300 0.194 0.125 0.497 13 S N -3.273 112.451 115.700 0.040 0.000 2.481 13 S HA -0.220 4.215 4.470 -0.058 0.000 0.231 13 S C 0.606 175.157 174.600 -0.081 0.000 0.996 13 S CA 2.608 60.791 58.200 -0.029 0.000 0.942 13 S CB -0.412 62.800 63.200 0.020 0.000 0.768 13 S HN -0.542 7.707 8.310 0.108 0.125 0.520 14 K N -1.925 118.430 120.400 -0.076 0.000 2.305 14 K HA -0.053 4.230 4.320 -0.061 0.000 0.199 14 K C 1.799 178.331 176.600 -0.113 0.000 1.047 14 K CA 1.355 57.598 56.287 -0.074 0.000 0.976 14 K CB 0.312 32.785 32.500 -0.044 0.000 0.765 14 K HN -0.579 7.454 8.250 -0.052 0.185 0.474 15 I N -2.697 117.760 120.570 -0.188 0.000 3.030 15 I HA -0.115 3.965 4.170 -0.150 0.000 0.270 15 I C 1.020 176.980 176.117 -0.261 0.000 1.211 15 I CA -0.507 60.656 61.300 -0.229 0.000 1.479 15 I CB -0.613 37.204 38.000 -0.305 0.000 1.105 15 I HN -0.802 7.123 8.210 -0.218 0.155 0.447 16 Q N -1.551 118.074 119.800 -0.292 0.000 2.244 16 Q HA -0.033 4.172 4.340 -0.224 0.000 0.239 16 Q C -0.202 175.722 176.000 -0.127 0.000 0.890 16 Q CA 0.579 56.245 55.803 -0.228 0.000 0.964 16 Q CB -0.495 28.095 28.738 -0.247 0.000 1.076 16 Q HN -0.522 7.431 8.270 -0.300 0.137 0.447 17 N N -0.255 118.381 118.700 -0.107 0.000 2.402 17 N HA -0.092 4.611 4.740 -0.061 0.000 0.174 17 N C 0.706 176.181 175.510 -0.058 0.000 1.027 17 N CA 1.608 54.616 53.050 -0.070 0.000 0.891 17 N CB 0.586 39.037 38.487 -0.059 0.000 1.016 17 N HN -0.085 8.115 8.380 -0.122 0.107 0.439 18 D N -1.510 118.852 120.400 -0.064 0.000 2.234 18 D HA -0.080 4.536 4.640 -0.041 0.000 0.205 18 D C 0.824 177.097 176.300 -0.046 0.000 0.962 18 D CA 0.843 54.813 54.000 -0.050 0.000 0.855 18 D CB -0.248 40.522 40.800 -0.050 0.000 0.951 18 D HN 0.037 8.360 8.370 -0.079 0.000 0.500 19 K N 0.000 120.366 120.400 -0.057 0.000 2.780 19 K HA 0.000 4.295 4.320 -0.041 0.000 0.191 19 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 19 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 19 K HN 0.000 8.181 8.250 -0.074 0.025 0.543