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 1oqp_1_B DATA FIRST_RESID 239 DATA SEQUENCE KKRELIESKW HRLLFHDKK 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 239 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 239 K C 0.000 176.596 176.600 -0.006 0.000 0.988 239 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 239 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 240 K N 4.390 124.788 120.400 -0.004 0.000 2.059 240 K HA -0.459 3.856 4.320 -0.009 0.000 0.212 240 K C 1.556 178.158 176.600 0.002 0.000 1.050 240 K CA 3.479 59.764 56.287 -0.003 0.000 0.927 240 K CB -0.051 32.449 32.500 -0.001 0.000 0.714 240 K HN 0.309 8.558 8.250 -0.003 0.000 0.447 241 R N -1.214 119.291 120.500 0.009 0.000 2.133 241 R HA -0.329 4.029 4.340 0.030 0.000 0.245 241 R C 1.979 178.288 176.300 0.015 0.000 1.137 241 R CA 2.927 59.039 56.100 0.019 0.000 0.947 241 R CB -0.918 29.392 30.300 0.016 0.000 0.865 241 R HN 0.234 8.509 8.270 0.007 0.000 0.437 242 E N -0.432 119.768 120.200 -0.001 0.000 2.031 242 E HA -0.249 4.242 4.350 -0.015 -0.150 0.193 242 E C 2.759 179.339 176.600 -0.034 0.000 0.994 242 E CA 2.820 59.209 56.400 -0.018 0.000 0.800 242 E CB -0.374 29.312 29.700 -0.023 0.000 0.752 242 E HN -0.541 7.732 8.360 -0.002 0.086 0.447 243 L N -1.518 119.687 121.223 -0.029 0.000 2.079 243 L HA -0.328 3.981 4.340 -0.052 0.000 0.210 243 L C 2.972 179.819 176.870 -0.039 0.000 1.081 243 L CA 3.088 57.905 54.840 -0.038 0.000 0.752 243 L CB -0.162 41.880 42.059 -0.028 0.000 0.896 243 L HN 0.038 8.256 8.230 -0.020 0.000 0.433 244 I N -0.603 119.956 120.570 -0.019 0.000 2.193 244 I HA -0.517 3.614 4.170 -0.066 0.000 0.240 244 I C 2.323 178.453 176.117 0.021 0.000 1.084 244 I CA 4.112 65.400 61.300 -0.020 0.000 1.365 244 I CB -0.252 37.756 38.000 0.013 0.000 1.064 244 I HN 0.486 8.579 8.210 -0.007 0.113 0.410 245 E N 1.051 121.303 120.200 0.087 0.000 2.097 245 E HA -0.468 4.099 4.350 0.361 0.000 0.196 245 E C 2.449 179.090 176.600 0.068 0.000 1.000 245 E CA 3.710 60.203 56.400 0.154 0.000 0.804 245 E CB -0.412 29.336 29.700 0.080 0.000 0.740 245 E HN 0.263 8.659 8.360 0.059 0.000 0.454 246 S N -1.195 114.465 115.700 -0.066 0.000 2.420 246 S HA -0.307 3.869 4.470 -0.489 0.000 0.237 246 S C 1.541 176.158 174.600 0.028 0.000 1.023 246 S CA 3.759 61.845 58.200 -0.189 0.000 0.991 246 S CB -0.426 62.645 63.200 -0.215 0.000 0.792 246 S HN 0.335 8.604 8.310 -0.063 0.003 0.488 247 K N 1.876 122.264 120.400 -0.020 0.000 2.007 247 K HA -0.230 4.081 4.320 -0.015 0.000 0.206 247 K C 1.855 178.423 176.600 -0.053 0.000 1.047 247 K CA 3.410 59.652 56.287 -0.076 0.000 0.937 247 K CB -0.183 32.184 32.500 -0.221 0.000 0.718 247 K HN -0.067 7.981 8.250 -0.049 0.172 0.438 248 W N -1.338 119.936 121.300 -0.043 0.000 2.318 248 W HA -0.389 4.227 4.660 -0.073 0.000 0.313 248 W C 2.386 178.790 176.519 -0.191 0.000 1.221 248 W CA 3.133 60.427 57.345 -0.086 0.000 1.266 248 W CB -0.375 29.040 29.460 -0.075 0.000 1.150 248 W HN -0.651 7.530 8.180 0.002 0.000 0.496 249 H N -1.251 117.724 119.070 -0.159 0.000 2.289 249 H HA -0.496 3.304 4.556 -1.259 0.000 0.296 249 H C 1.933 176.928 175.328 -0.556 0.000 1.091 249 H CA 4.063 59.708 56.048 -0.672 0.000 1.274 249 H CB -0.005 29.515 29.762 -0.403 0.000 1.364 249 H HN 0.274 8.665 8.280 0.185 0.000 0.490 250 R N -1.313 119.173 120.500 -0.024 0.000 2.081 250 R HA -0.319 3.905 4.340 -0.194 0.000 0.235 250 R C 1.738 178.053 176.300 0.024 0.000 1.131 250 R CA 2.752 58.837 56.100 -0.026 0.000 0.960 250 R CB -0.270 30.107 30.300 0.127 0.000 0.856 250 R HN -0.157 8.071 8.270 0.248 0.190 0.436 251 L N -3.483 117.754 121.223 0.025 0.000 1.989 251 L HA -0.397 3.993 4.340 0.084 0.000 0.211 251 L C 2.470 179.391 176.870 0.084 0.000 1.071 251 L CA 2.786 57.661 54.840 0.058 0.000 0.749 251 L CB -0.091 41.992 42.059 0.041 0.000 0.890 251 L HN -0.085 8.148 8.230 0.005 0.000 0.431 252 L N -2.238 119.012 121.223 0.045 0.000 2.068 252 L HA -0.196 4.222 4.340 0.129 0.000 0.204 252 L C 2.377 179.399 176.870 0.252 0.000 1.076 252 L CA 2.778 57.693 54.840 0.125 0.000 0.753 252 L CB 0.503 42.637 42.059 0.124 0.000 0.910 252 L HN -0.850 7.358 8.230 -0.037 0.000 0.439 253 F N -4.126 115.811 119.950 -0.021 0.000 2.778 253 F HA 0.015 4.507 4.527 -0.058 0.000 0.295 253 F C -0.502 175.251 175.800 -0.079 0.000 1.262 253 F CA -3.326 54.613 58.000 -0.101 0.000 1.429 253 F CB -3.165 35.662 39.000 -0.288 0.000 1.072 253 F HN 0.212 8.419 8.300 -0.155 0.000 0.514 254 H N 4.330 123.450 119.070 0.083 0.000 2.966 254 H HA 0.137 4.778 4.556 0.025 -0.069 0.217 254 H C -0.458 174.891 175.328 0.035 0.000 1.906 254 H CA -0.667 55.404 56.048 0.038 0.000 1.351 254 H CB -1.573 28.203 29.762 0.023 0.000 1.722 254 H HN -0.209 8.120 8.280 0.266 0.111 0.562 255 D N 5.673 126.081 120.400 0.014 0.000 2.540 255 D HA -0.121 4.552 4.640 0.055 0.000 0.237 255 D C 0.048 176.349 176.300 0.001 0.000 1.181 255 D CA 1.665 55.676 54.000 0.018 0.000 1.119 255 D CB -1.124 39.668 40.800 -0.014 0.000 1.119 255 D HN 0.031 8.317 8.370 -0.013 0.076 0.498 256 K N -0.693 119.751 120.400 0.074 0.000 10.883 256 K HA -0.547 3.854 4.320 0.135 0.000 0.526 256 K C 0.208 176.835 176.600 0.044 0.000 0.382 256 K CA 2.721 59.058 56.287 0.083 0.000 1.943 256 K CB -1.819 30.703 32.500 0.036 0.000 0.766 256 K HN 0.582 8.870 8.250 0.147 0.050 1.214 257 K N 0.000 120.350 120.400 -0.084 0.000 2.780 257 K HA 0.000 4.264 4.320 -0.094 0.000 0.191 257 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 257 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 257 K HN 0.000 8.152 8.250 -0.066 0.058 0.543