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 1qnz_1_P DATA FIRST_RESID 232 DATA SEQUENCE RKSIRIQRGP GRAFVTIG 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 232 R HA 0.000 4.344 4.340 0.007 0.000 0.208 232 R C 0.000 176.305 176.300 0.008 0.000 0.893 232 R CA 0.000 56.102 56.100 0.003 0.000 0.921 232 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 233 K N 2.705 123.117 120.400 0.019 0.000 2.422 233 K HA 0.343 4.680 4.320 0.029 0.000 0.251 233 K C -1.878 174.757 176.600 0.057 0.000 0.933 233 K CA -1.249 55.058 56.287 0.033 0.000 0.798 233 K CB 3.699 36.219 32.500 0.034 0.000 1.238 233 K HN 0.062 8.324 8.250 0.020 0.000 0.428 234 S N 0.969 116.725 115.700 0.094 0.000 2.548 234 S HA 0.744 5.562 4.470 0.171 -0.244 0.276 234 S C -1.259 173.551 174.600 0.349 0.000 1.129 234 S CA -1.113 57.203 58.200 0.194 0.000 0.931 234 S CB 2.620 65.894 63.200 0.123 0.000 1.068 234 S HN 0.117 8.479 8.310 0.086 0.000 0.480 235 I N -0.960 119.801 120.570 0.319 0.000 2.730 235 I HA 0.397 4.704 4.170 0.229 0.000 0.298 235 I C -1.967 173.951 176.117 -0.332 0.000 1.089 235 I CA -2.066 59.300 61.300 0.110 0.000 1.041 235 I CB 3.845 41.856 38.000 0.018 0.000 1.235 235 I HN 0.582 8.946 8.210 0.257 0.000 0.423 236 R N 6.790 126.814 120.500 -0.792 0.000 2.210 236 R HA 0.426 4.341 4.340 -1.124 -0.249 0.338 236 R C 0.308 176.367 176.300 -0.403 0.000 1.062 236 R CA -0.844 54.664 56.100 -0.986 0.000 0.902 236 R CB 0.400 30.028 30.300 -1.120 0.000 1.050 236 R HN 0.282 8.246 8.270 -0.510 0.000 0.461 237 I N 5.313 125.718 120.570 -0.275 0.000 2.945 237 I HA 0.219 4.311 4.170 -0.129 0.000 0.292 237 I C -1.130 174.912 176.117 -0.125 0.000 1.093 237 I CA -1.692 59.518 61.300 -0.150 0.000 1.336 237 I CB 1.534 39.477 38.000 -0.095 0.000 1.435 237 I HN 0.034 8.071 8.210 -0.289 0.000 0.593 238 Q N 0.134 119.884 119.800 -0.084 0.000 2.280 238 Q HA -0.037 4.260 4.340 -0.072 0.000 0.201 238 Q C -0.927 175.044 176.000 -0.048 0.000 0.890 238 Q CA -0.186 55.578 55.803 -0.064 0.000 0.947 238 Q CB -0.098 28.610 28.738 -0.050 0.000 1.081 238 Q HN 0.306 8.533 8.270 -0.072 0.000 0.502 239 R N -0.285 120.187 120.500 -0.047 0.000 2.368 239 R HA 0.216 4.539 4.340 -0.028 0.000 0.302 239 R C 0.070 176.351 176.300 -0.031 0.000 1.002 239 R CA -1.072 55.008 56.100 -0.033 0.000 0.929 239 R CB 1.192 31.476 30.300 -0.028 0.000 1.073 239 R HN -0.512 7.653 8.270 -0.056 0.071 0.464 240 G N 1.859 110.645 108.800 -0.023 0.000 2.667 240 G HA2 0.137 4.088 3.960 -0.015 0.000 0.250 240 G HA3 0.137 4.356 3.960 -0.021 -0.271 0.250 240 G C -1.526 173.365 174.900 -0.014 0.000 1.212 240 G CA -1.460 43.629 45.100 -0.019 0.000 0.874 240 G HN 0.165 8.443 8.290 -0.021 0.000 0.561 241 P HA 0.143 4.557 4.420 -0.010 0.000 0.282 241 P C -0.731 176.562 177.300 -0.012 0.000 1.274 241 P CA -0.022 63.072 63.100 -0.009 0.000 0.770 241 P CB 0.585 32.282 31.700 -0.004 0.000 0.867 242 G N 2.215 111.006 108.800 -0.015 0.000 2.804 242 G HA2 -0.353 3.600 3.960 -0.011 0.000 0.230 242 G HA3 -0.353 3.596 3.960 -0.018 0.000 0.230 242 G C -0.773 174.106 174.900 -0.035 0.000 1.386 242 G CA -0.304 44.785 45.100 -0.019 0.000 0.875 242 G HN -0.092 8.190 8.290 -0.014 0.000 0.557 243 R N -1.057 119.414 120.500 -0.048 0.000 2.575 243 R HA 0.213 4.596 4.340 -0.097 -0.101 0.281 243 R C -0.363 175.867 176.300 -0.118 0.000 1.272 243 R CA -2.480 53.563 56.100 -0.096 0.000 1.417 243 R CB -1.384 28.847 30.300 -0.115 0.000 1.121 243 R HN 0.204 8.453 8.270 -0.034 0.000 0.583 244 A N 2.993 125.763 122.820 -0.083 0.000 2.267 244 A HA 0.175 4.513 4.320 0.029 0.000 0.271 244 A C -1.520 175.997 177.584 -0.111 0.000 1.131 244 A CA -0.501 51.518 52.037 -0.030 0.000 0.818 244 A CB 1.124 20.133 19.000 0.015 0.000 1.118 244 A HN 0.041 8.151 8.150 -0.067 0.000 0.501 245 F N -2.525 117.425 119.950 -0.000 0.000 2.469 245 F HA 0.419 5.138 4.527 -0.000 -0.192 0.332 245 F C 0.044 175.844 175.800 -0.000 0.000 1.103 245 F CA -0.590 57.410 58.000 -0.000 0.000 0.979 245 F CB 3.421 42.421 39.000 -0.000 0.000 1.137 245 F HN -0.163 8.274 8.300 0.227 0.000 0.463 246 V N 2.287 122.325 119.914 0.207 0.000 2.487 246 V HA 0.475 4.661 4.120 0.111 0.000 0.298 246 V C -1.081 175.094 176.094 0.134 0.000 1.028 246 V CA -2.399 59.976 62.300 0.124 0.000 0.860 246 V CB 2.266 34.122 31.823 0.055 0.000 0.991 246 V HN 0.443 8.753 8.190 0.200 0.000 0.427 247 T N 8.920 123.530 114.554 0.094 0.000 2.863 247 T HA 0.224 4.809 4.350 0.086 -0.184 0.299 247 T C -0.563 174.165 174.700 0.047 0.000 0.973 247 T CA 0.466 62.607 62.100 0.068 0.000 0.994 247 T CB -0.915 67.977 68.868 0.040 0.000 0.961 247 T HN 0.262 8.549 8.240 0.080 0.000 0.552 248 I N 1.218 121.817 120.570 0.048 0.000 2.331 248 I HA 0.238 4.425 4.170 0.027 0.000 0.292 248 I C -0.559 175.573 176.117 0.026 0.000 0.998 248 I CA -0.453 60.867 61.300 0.033 0.000 1.267 248 I CB 1.115 39.134 38.000 0.031 0.000 1.386 248 I HN -0.524 7.723 8.210 0.062 0.000 0.476 249 G N 0.000 108.811 108.800 0.019 0.000 0.000 249 G HA2 0.000 nan 3.960 nan 0.000 0.000 249 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 249 G CA 0.000 45.109 45.100 0.014 0.000 0.000 249 G HN 0.000 8.300 8.290 0.017 0.000 0.000