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 1u6v_1_A DATA FIRST_RESID 312 DATA SEQUENCE KSIRIQRGPG RAFVTIG 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 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K C 0.000 176.601 176.600 0.001 0.000 0.988 312 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 312 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 313 S N 5.209 120.911 115.700 0.003 0.000 2.673 313 S HA 0.191 4.664 4.470 0.005 0.000 0.256 313 S C -1.851 172.754 174.600 0.009 0.000 1.141 313 S CA 0.121 58.324 58.200 0.006 0.000 1.109 313 S CB 1.323 64.527 63.200 0.007 0.000 1.101 313 S HN 0.282 8.594 8.310 0.003 0.000 0.471 314 I N 2.393 122.969 120.570 0.009 0.000 2.797 314 I HA 0.046 4.226 4.170 0.017 0.000 0.310 314 I C -0.499 175.635 176.117 0.028 0.000 0.990 314 I CA -1.883 59.426 61.300 0.015 0.000 1.228 314 I CB 0.175 38.178 38.000 0.005 0.000 1.406 314 I HN 0.146 8.360 8.210 0.006 0.000 0.534 315 R N 5.320 125.847 120.500 0.045 0.000 2.639 315 R HA 0.292 4.663 4.340 0.052 0.000 0.273 315 R C -2.126 174.238 176.300 0.108 0.000 1.732 315 R CA -1.048 55.088 56.100 0.059 0.000 1.586 315 R CB 0.523 30.850 30.300 0.045 0.000 1.263 315 R HN 0.192 8.391 8.270 0.048 0.100 0.615 316 I N -0.823 119.831 120.570 0.140 0.000 2.377 316 I HA 0.254 4.666 4.170 0.403 0.000 0.293 316 I C -1.155 175.129 176.117 0.279 0.000 0.987 316 I CA -1.568 59.918 61.300 0.310 0.000 1.185 316 I CB 1.501 39.647 38.000 0.243 0.000 1.341 316 I HN -0.186 8.083 8.210 0.098 0.000 0.455 317 Q N 6.886 126.835 119.800 0.247 0.000 2.345 317 Q HA 0.194 4.597 4.340 0.106 0.000 0.268 317 Q C -1.743 174.272 176.000 0.025 0.000 1.054 317 Q CA -1.086 54.766 55.803 0.080 0.000 0.835 317 Q CB 3.673 32.396 28.738 -0.025 0.000 1.339 317 Q HN -0.172 8.245 8.270 0.245 0.000 0.447 318 R N 0.832 121.363 120.500 0.051 0.000 2.803 318 R HA 0.268 4.603 4.340 -0.008 0.000 0.276 318 R C -1.246 175.043 176.300 -0.019 0.000 0.978 318 R CA -1.475 54.651 56.100 0.042 0.000 0.939 318 R CB 1.866 32.242 30.300 0.125 0.000 1.179 318 R HN 0.188 8.489 8.270 0.053 0.000 0.472 319 G N -1.835 106.947 108.800 -0.030 0.000 2.459 319 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.685 319 G HA3 -0.202 3.742 3.960 -0.027 0.000 0.685 319 G C -3.054 171.812 174.900 -0.056 0.000 1.303 319 G CA -1.038 44.044 45.100 -0.031 0.000 0.907 319 G HN -0.230 8.047 8.290 -0.022 0.000 0.632 320 P HA -0.122 4.271 4.420 -0.044 0.000 0.262 320 P C -0.113 177.153 177.300 -0.056 0.000 1.182 320 P CA 0.914 63.989 63.100 -0.043 0.000 0.761 320 P CB 0.329 32.013 31.700 -0.027 0.000 0.795 321 G N 2.376 111.136 108.800 -0.067 0.000 2.176 321 G HA2 -0.337 3.582 3.960 -0.069 0.000 0.252 321 G HA3 -0.337 3.590 3.960 -0.055 0.000 0.252 321 G C -0.725 174.115 174.900 -0.100 0.000 1.024 321 G CA 0.273 45.330 45.100 -0.072 0.000 0.755 321 G HN 0.267 8.518 8.290 -0.066 0.000 0.507 322 R N 0.141 120.551 120.500 -0.150 0.000 2.460 322 R HA 0.273 4.520 4.340 -0.156 0.000 0.303 322 R C -1.444 174.642 176.300 -0.356 0.000 0.968 322 R CA -1.011 54.962 56.100 -0.211 0.000 0.889 322 R CB 1.389 31.565 30.300 -0.206 0.000 1.123 322 R HN -0.427 7.724 8.270 -0.150 0.029 0.455 323 A N 3.265 125.893 122.820 -0.321 0.000 2.288 323 A HA 0.349 4.399 4.320 -0.450 0.000 0.328 323 A C -1.715 175.623 177.584 -0.411 0.000 1.123 323 A CA -0.932 50.891 52.037 -0.357 0.000 0.861 323 A CB 1.976 20.890 19.000 -0.144 0.000 1.272 323 A HN 0.242 8.263 8.150 -0.216 0.000 0.490 324 F N -2.456 117.494 119.950 -0.000 0.000 2.469 324 F HA 0.173 4.700 4.527 -0.000 0.000 0.332 324 F C -0.608 175.192 175.800 -0.000 0.000 1.103 324 F CA -1.293 56.707 58.000 -0.000 0.000 0.979 324 F CB 2.009 41.009 39.000 -0.000 0.000 1.137 324 F HN -0.091 8.174 8.300 -0.059 0.000 0.463 325 V N 2.244 122.285 119.914 0.211 0.000 3.078 325 V HA 0.379 4.559 4.120 0.099 0.000 0.311 325 V C -1.637 174.505 176.094 0.080 0.000 1.138 325 V CA -2.101 60.265 62.300 0.110 0.000 1.007 325 V CB 4.547 36.412 31.823 0.069 0.000 1.045 325 V HN 0.368 8.622 8.190 0.251 0.086 0.432 326 T N -0.509 114.074 114.554 0.049 0.000 2.993 326 T HA 0.262 4.629 4.350 0.029 0.000 0.312 326 T C -1.335 173.377 174.700 0.021 0.000 1.115 326 T CA -1.389 60.728 62.100 0.029 0.000 1.027 326 T CB 1.820 70.698 68.868 0.017 0.000 1.116 326 T HN -0.137 8.131 8.240 0.046 0.000 0.464 327 I N 2.902 123.481 120.570 0.016 0.000 2.934 327 I HA 0.464 4.642 4.170 0.012 0.000 0.306 327 I C -1.230 174.892 176.117 0.008 0.000 1.110 327 I CA -0.942 60.365 61.300 0.012 0.000 1.019 327 I CB 4.224 42.232 38.000 0.013 0.000 1.227 327 I HN 0.240 8.459 8.210 0.015 0.000 0.434 328 G N 0.000 108.804 108.800 0.006 0.000 0.000 328 G HA2 0.000 nan 3.960 nan 0.000 0.000 328 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 328 G CA 0.000 45.102 45.100 0.004 0.000 0.000 328 G HN 0.000 8.294 8.290 0.007 0.000 0.000