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 2i3s_1_B DATA FIRST_RESID 315 DATA SEQUENCE KPERIVFNFN LIYPENDEEF NTEEILAMIK GLYKVQ 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 315 K HA 0.000 nan 4.320 nan 0.000 0.191 315 K C 0.000 176.598 176.600 -0.003 0.000 0.988 315 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 315 K CB 0.000 32.500 32.500 0.001 0.000 1.064 316 P HA 0.127 nan 4.420 nan 0.000 0.270 316 P C -1.308 175.988 177.300 -0.006 0.000 1.223 316 P CA 0.036 63.130 63.100 -0.009 0.000 0.785 316 P CB 0.762 32.455 31.700 -0.012 0.000 0.923 317 E N 0.107 120.301 120.200 -0.009 0.000 2.390 317 E HA 0.530 4.881 4.350 0.002 0.000 0.277 317 E C -0.972 175.623 176.600 -0.007 0.000 0.939 317 E CA -1.243 55.156 56.400 -0.001 0.000 0.769 317 E CB 2.019 31.724 29.700 0.008 0.000 1.251 317 E HN 0.287 nan 8.360 nan 0.000 0.450 318 R N 3.011 123.515 120.500 0.006 0.000 2.393 318 R HA 0.417 4.759 4.340 0.002 0.000 0.315 318 R C -0.943 175.383 176.300 0.044 0.000 0.952 318 R CA -0.686 55.418 56.100 0.007 0.000 0.842 318 R CB 0.974 31.279 30.300 0.009 0.000 1.163 318 R HN 0.698 nan 8.270 nan 0.000 0.450 319 I N 4.120 124.728 120.570 0.064 0.000 2.441 319 I HA 0.085 4.257 4.170 0.002 0.000 0.287 319 I C 0.660 176.900 176.117 0.205 0.000 1.049 319 I CA -0.577 60.821 61.300 0.163 0.000 1.381 319 I CB 1.655 39.819 38.000 0.274 0.000 1.409 319 I HN 0.218 nan 8.210 nan 0.000 0.523 320 V N 7.939 127.969 119.914 0.194 0.000 2.149 320 V HA 0.169 4.291 4.120 0.002 0.000 0.245 320 V C -0.431 175.800 176.094 0.229 0.000 1.349 320 V CA 0.303 62.696 62.300 0.156 0.000 1.289 320 V CB -1.544 30.328 31.823 0.081 0.000 1.401 320 V HN 0.425 nan 8.190 nan 0.000 0.501 321 F N 2.343 122.381 119.950 0.147 0.000 2.704 321 F HA 0.354 4.882 4.527 0.002 0.000 0.312 321 F C -0.551 175.396 175.800 0.244 0.000 1.108 321 F CA -1.181 56.911 58.000 0.152 0.000 1.005 321 F CB 1.544 40.625 39.000 0.136 0.000 1.277 321 F HN 0.267 nan 8.300 nan 0.000 0.445 322 N N 4.042 123.042 118.700 0.500 0.000 2.415 322 N HA 0.168 4.909 4.740 0.002 0.000 0.246 322 N C 0.458 176.271 175.510 0.505 0.000 1.078 322 N CA -0.028 53.263 53.050 0.403 0.000 0.942 322 N CB 0.124 38.735 38.487 0.207 0.000 1.140 322 N HN 0.447 nan 8.380 nan 0.000 0.501 323 F N 1.860 121.929 119.950 0.199 0.000 2.494 323 F HA -0.016 4.511 4.527 0.001 0.000 0.298 323 F C 1.810 177.715 175.800 0.175 0.000 1.106 323 F CA 0.475 58.579 58.000 0.173 0.000 1.452 323 F CB -0.155 38.955 39.000 0.183 0.000 1.085 323 F HN 0.570 nan 8.300 nan 0.000 0.569 324 N N -0.019 118.861 118.700 0.300 0.000 2.396 324 N HA -0.056 4.686 4.740 0.002 0.000 0.180 324 N C 1.964 177.562 175.510 0.148 0.000 1.028 324 N CA 0.778 53.949 53.050 0.202 0.000 0.893 324 N CB -0.108 38.467 38.487 0.147 0.000 0.967 324 N HN 0.329 nan 8.380 nan 0.000 0.440 325 L N 0.338 121.647 121.223 0.145 0.000 2.162 325 L HA 0.063 4.404 4.340 0.002 0.000 0.205 325 L C 2.127 179.029 176.870 0.052 0.000 1.086 325 L CA 0.612 55.510 54.840 0.096 0.000 0.778 325 L CB -0.211 41.937 42.059 0.147 0.000 0.928 325 L HN 0.028 nan 8.230 nan 0.000 0.446 326 I N -1.272 119.255 120.570 -0.072 0.000 2.233 326 I HA -0.231 3.940 4.170 0.002 0.000 0.243 326 I C 0.422 176.282 176.117 -0.429 0.000 1.093 326 I CA 1.267 62.327 61.300 -0.399 0.000 1.380 326 I CB 0.085 37.515 38.000 -0.949 0.000 1.067 326 I HN 0.121 nan 8.210 nan 0.000 0.413 327 Y N 0.617 120.921 120.300 0.006 0.000 2.726 327 Y HA 0.342 4.893 4.550 0.001 0.000 0.367 327 Y C -1.930 174.026 175.900 0.094 0.000 1.038 327 Y CA -2.781 55.340 58.100 0.036 0.000 1.174 327 Y CB -0.764 37.705 38.460 0.015 0.000 1.265 327 Y HN 0.017 nan 8.280 nan 0.000 0.622 328 P HA -0.213 nan 4.420 nan 0.000 0.222 328 P C 0.185 177.577 177.300 0.153 0.000 1.242 328 P CA 0.802 64.009 63.100 0.178 0.000 0.833 328 P CB 0.340 32.153 31.700 0.187 0.000 0.639 329 E N 0.384 120.659 120.200 0.124 0.000 3.057 329 E HA -0.036 4.315 4.350 0.002 0.000 0.314 329 E C -0.619 176.039 176.600 0.097 0.000 1.433 329 E CA -0.023 56.434 56.400 0.095 0.000 1.546 329 E CB -1.955 27.790 29.700 0.075 0.000 1.224 329 E HN 0.238 nan 8.360 nan 0.000 0.483 330 N N 1.926 120.693 118.700 0.110 0.000 2.718 330 N HA -0.253 4.488 4.740 0.002 0.000 0.268 330 N C -0.398 175.158 175.510 0.077 0.000 0.965 330 N CA 0.884 53.988 53.050 0.091 0.000 0.817 330 N CB -0.396 38.121 38.487 0.051 0.000 0.914 330 N HN 0.737 nan 8.380 nan 0.000 0.558 331 D N -0.978 119.481 120.400 0.099 0.000 3.161 331 D HA 0.049 4.690 4.640 0.002 0.000 0.287 331 D C 0.730 177.054 176.300 0.039 0.000 1.343 331 D CA 0.193 54.238 54.000 0.075 0.000 1.070 331 D CB 0.209 41.072 40.800 0.106 0.000 1.188 331 D HN 0.635 nan 8.370 nan 0.000 0.409 332 E N -0.763 119.440 120.200 0.005 0.000 2.437 332 E HA 0.398 4.749 4.350 0.002 0.000 0.253 332 E C -1.032 175.407 176.600 -0.269 0.000 0.905 332 E CA -1.056 55.254 56.400 -0.149 0.000 0.871 332 E CB 1.321 30.852 29.700 -0.282 0.000 1.649 332 E HN 0.078 nan 8.360 nan 0.000 0.422 333 E N 0.079 119.981 120.200 -0.497 0.000 2.183 333 E HA 0.447 4.798 4.350 0.002 0.000 0.271 333 E C -1.717 174.347 176.600 -0.893 0.000 0.919 333 E CA -0.741 55.315 56.400 -0.574 0.000 0.781 333 E CB 1.030 30.538 29.700 -0.319 0.000 1.140 333 E HN 0.320 nan 8.360 nan 0.000 0.402 334 F N 2.861 122.625 119.950 -0.310 0.000 2.565 334 F HA 0.320 4.847 4.527 0.001 0.000 0.313 334 F C 0.543 176.179 175.800 -0.272 0.000 1.091 334 F CA -0.973 56.882 58.000 -0.243 0.000 0.915 334 F CB 1.404 40.255 39.000 -0.248 0.000 1.208 334 F HN 0.440 nan 8.300 nan 0.000 0.453 335 N N -0.434 118.273 118.700 0.012 0.000 2.530 335 N HA 0.269 5.010 4.740 0.002 0.000 0.283 335 N C 0.588 176.147 175.510 0.083 0.000 1.238 335 N CA -0.406 52.624 53.050 -0.033 0.000 0.971 335 N CB 0.285 38.752 38.487 -0.033 0.000 1.195 335 N HN 0.518 nan 8.380 nan 0.000 0.583 336 T N 0.551 115.201 114.554 0.160 0.000 2.624 336 T HA -0.169 4.182 4.350 0.002 0.000 0.268 336 T C 1.128 175.880 174.700 0.087 0.000 1.041 336 T CA 2.137 64.360 62.100 0.205 0.000 1.159 336 T CB -0.289 68.694 68.868 0.191 0.000 0.863 336 T HN 0.587 nan 8.240 nan 0.000 0.434 337 E N 0.797 121.039 120.200 0.071 0.000 2.150 337 E HA -0.044 4.307 4.350 0.002 0.000 0.193 337 E C 2.287 178.923 176.600 0.061 0.000 0.985 337 E CA 0.794 57.228 56.400 0.057 0.000 0.814 337 E CB -0.168 29.568 29.700 0.061 0.000 0.752 337 E HN 0.577 nan 8.360 nan 0.000 0.466 338 E N 0.096 120.338 120.200 0.070 0.000 2.106 338 E HA -0.132 4.219 4.350 0.002 0.000 0.192 338 E C 2.008 178.506 176.600 -0.171 0.000 0.984 338 E CA 0.678 57.093 56.400 0.025 0.000 0.806 338 E CB -0.089 29.656 29.700 0.075 0.000 0.750 338 E HN 0.288 nan 8.360 nan 0.000 0.458 339 I N 0.717 121.223 120.570 -0.107 0.000 2.179 339 I HA -0.256 3.915 4.170 0.002 0.000 0.242 339 I C 2.437 178.493 176.117 -0.101 0.000 1.088 339 I CA 0.550 61.767 61.300 -0.138 0.000 1.357 339 I CB -0.121 37.862 38.000 -0.029 0.000 1.051 339 I HN 0.155 nan 8.210 nan 0.000 0.409 340 L N 1.206 122.403 121.223 -0.044 0.000 2.046 340 L HA -0.163 4.178 4.340 0.002 0.000 0.208 340 L C 2.553 179.413 176.870 -0.016 0.000 1.077 340 L CA 2.117 56.940 54.840 -0.029 0.000 0.747 340 L CB -0.838 41.217 42.059 -0.008 0.000 0.896 340 L HN 0.194 nan 8.230 nan 0.000 0.432 341 A N -0.795 122.031 122.820 0.010 0.000 1.902 341 A HA -0.256 4.065 4.320 0.002 0.000 0.217 341 A C 2.298 179.903 177.584 0.036 0.000 1.181 341 A CA 2.224 54.300 52.037 0.065 0.000 0.623 341 A CB -0.568 18.551 19.000 0.199 0.000 0.818 341 A HN 0.528 nan 8.150 nan 0.000 0.443 342 M N -0.812 118.749 119.600 -0.065 0.000 2.213 342 M HA -0.069 4.412 4.480 0.002 0.000 0.263 342 M C 2.025 178.285 176.300 -0.068 0.000 1.062 342 M CA 1.307 56.545 55.300 -0.103 0.000 1.105 342 M CB -0.443 31.985 32.600 -0.287 0.000 1.385 342 M HN 0.404 nan 8.290 nan 0.000 0.417 343 I N 0.066 120.597 120.570 -0.066 0.000 2.226 343 I HA -0.286 3.885 4.170 0.002 0.000 0.245 343 I C 1.908 178.010 176.117 -0.025 0.000 1.100 343 I CA 1.415 62.687 61.300 -0.047 0.000 1.374 343 I CB -0.293 37.679 38.000 -0.046 0.000 1.057 343 I HN 0.244 nan 8.210 nan 0.000 0.413 344 K N 0.659 121.052 120.400 -0.013 0.000 2.487 344 K HA 0.111 4.433 4.320 0.002 0.000 0.192 344 K C 1.135 177.738 176.600 0.006 0.000 1.027 344 K CA 0.611 56.897 56.287 -0.002 0.000 1.054 344 K CB 0.160 32.663 32.500 0.005 0.000 0.824 344 K HN 0.458 nan 8.250 nan 0.000 0.510 345 G N 1.585 110.390 108.800 0.009 0.000 2.179 345 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 345 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 345 G C 0.324 175.244 174.900 0.035 0.000 1.010 345 G CA 0.077 45.187 45.100 0.018 0.000 0.736 345 G HN 0.314 nan 8.290 nan 0.000 0.513 346 L N -1.060 120.194 121.223 0.052 0.000 3.066 346 L HA 0.352 4.693 4.340 0.002 0.000 0.265 346 L C 1.752 178.673 176.870 0.084 0.000 1.232 346 L CA -0.593 54.276 54.840 0.049 0.000 1.031 346 L CB -0.098 41.981 42.059 0.033 0.000 1.379 346 L HN 0.253 nan 8.230 nan 0.000 0.563 347 Y N 1.285 121.570 120.300 -0.025 0.000 2.138 347 Y HA -0.002 4.550 4.550 0.003 0.000 0.286 347 Y C 1.496 177.393 175.900 -0.005 0.000 1.115 347 Y CA 0.944 59.032 58.100 -0.020 0.000 1.105 347 Y CB 0.261 38.689 38.460 -0.052 0.000 1.004 347 Y HN 0.010 nan 8.280 nan 0.000 0.494 348 K N 1.189 121.568 120.400 -0.035 0.000 2.401 348 K HA 0.230 4.552 4.320 0.002 0.000 0.278 348 K C -0.780 175.761 176.600 -0.098 0.000 1.018 348 K CA -0.196 56.023 56.287 -0.114 0.000 0.981 348 K CB 0.498 32.997 32.500 -0.002 0.000 0.933 348 K HN 0.040 nan 8.250 nan 0.000 0.477 349 V N 5.330 125.172 119.914 -0.119 0.000 2.732 349 V HA 0.112 4.233 4.120 0.002 0.000 0.297 349 V C -0.012 176.055 176.094 -0.045 0.000 1.060 349 V CA -0.139 62.114 62.300 -0.079 0.000 1.038 349 V CB 0.980 32.751 31.823 -0.086 0.000 1.003 349 V HN 1.083 nan 8.190 nan 0.000 0.481 350 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 350 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 350 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 350 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 350 Q HN 0.000 nan 8.270 nan 0.000 0.481