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 2z2q_1_B DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSL 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 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.645 177.584 0.102 0.000 1.274 364 A CA 0.000 52.105 52.037 0.114 0.000 0.836 364 A CB 0.000 19.046 19.000 0.076 0.000 0.831 365 S N -0.442 115.296 115.700 0.062 0.000 2.559 365 S HA -0.142 4.328 4.470 0.000 0.000 0.250 365 S C 1.517 176.146 174.600 0.048 0.000 0.977 365 S CA 2.002 60.227 58.200 0.041 0.000 0.958 365 S CB -0.325 62.891 63.200 0.027 0.000 0.751 365 S HN 0.565 nan 8.310 nan 0.000 0.534 366 M N -1.048 118.607 119.600 0.092 0.000 2.838 366 M HA 0.278 4.758 4.480 0.000 0.000 0.251 366 M C 1.300 177.696 176.300 0.159 0.000 1.393 366 M CA 0.601 55.962 55.300 0.102 0.000 1.196 366 M CB -0.590 32.076 32.600 0.110 0.000 1.276 366 M HN 0.504 nan 8.290 nan 0.000 0.541 367 W N 1.301 122.601 121.300 -0.000 0.000 2.465 367 W HA -0.091 4.569 4.660 -0.000 0.000 0.268 367 W C 0.984 177.503 176.519 -0.000 0.000 1.242 367 W CA 0.986 58.331 57.345 -0.000 0.000 1.248 367 W CB 0.341 29.801 29.460 -0.000 0.000 1.118 367 W HN 0.189 nan 8.180 nan 0.000 0.587 368 E N 0.221 120.356 120.200 -0.107 0.000 2.170 368 E HA -0.145 4.205 4.350 0.000 0.000 0.191 368 E C 2.023 178.497 176.600 -0.210 0.000 0.981 368 E CA 0.745 57.024 56.400 -0.202 0.000 0.830 368 E CB -0.437 29.221 29.700 -0.070 0.000 0.775 368 E HN 0.378 nan 8.360 nan 0.000 0.470 369 R N 0.779 121.199 120.500 -0.134 0.000 2.090 369 R HA -0.044 4.296 4.340 0.000 0.000 0.228 369 R C 2.136 178.342 176.300 -0.157 0.000 1.110 369 R CA 0.824 56.861 56.100 -0.106 0.000 0.973 369 R CB 0.093 30.367 30.300 -0.042 0.000 0.869 369 R HN -0.028 nan 8.270 nan 0.000 0.440 370 V N 1.204 120.987 119.914 -0.218 0.000 2.323 370 V HA -0.185 3.935 4.120 0.000 0.000 0.244 370 V C 2.204 178.029 176.094 -0.449 0.000 1.041 370 V CA 1.739 63.877 62.300 -0.271 0.000 1.025 370 V CB -0.406 31.293 31.823 -0.206 0.000 0.656 370 V HN 0.310 nan 8.190 nan 0.000 0.451 371 K N 0.017 119.964 120.400 -0.755 0.000 2.211 371 K HA -0.189 4.131 4.320 0.000 0.000 0.204 371 K C 2.470 178.874 176.600 -0.327 0.000 1.047 371 K CA 1.610 57.506 56.287 -0.652 0.000 0.935 371 K CB -0.244 31.805 32.500 -0.750 0.000 0.728 371 K HN 0.474 nan 8.250 nan 0.000 0.452 372 S N 0.596 116.143 115.700 -0.256 0.000 2.377 372 S HA -0.043 4.427 4.470 0.000 0.000 0.223 372 S C 1.870 176.397 174.600 -0.121 0.000 1.030 372 S CA 0.670 58.777 58.200 -0.154 0.000 0.970 372 S CB -0.129 62.999 63.200 -0.120 0.000 0.830 372 S HN 0.238 nan 8.310 nan 0.000 0.473 373 I N 1.156 121.652 120.570 -0.122 0.000 2.315 373 I HA -0.130 4.040 4.170 0.000 0.000 0.248 373 I C 2.285 178.354 176.117 -0.079 0.000 1.117 373 I CA 1.142 62.391 61.300 -0.084 0.000 1.404 373 I CB -0.439 37.520 38.000 -0.069 0.000 1.071 373 I HN 0.325 nan 8.210 nan 0.000 0.419 374 I N 0.738 121.243 120.570 -0.108 0.000 2.142 374 I HA -0.289 3.881 4.170 0.000 0.000 0.240 374 I C 2.615 178.691 176.117 -0.068 0.000 1.078 374 I CA 1.347 62.596 61.300 -0.084 0.000 1.343 374 I CB -0.316 37.618 38.000 -0.110 0.000 1.046 374 I HN 0.153 nan 8.210 nan 0.000 0.405 375 K N 0.243 120.592 120.400 -0.085 0.000 2.026 375 K HA -0.150 4.170 4.320 0.000 0.000 0.208 375 K C 2.279 178.850 176.600 -0.048 0.000 1.048 375 K CA 1.636 57.885 56.287 -0.063 0.000 0.929 375 K CB -0.891 31.566 32.500 -0.071 0.000 0.713 375 K HN 0.240 nan 8.250 nan 0.000 0.439 376 S N 1.149 116.817 115.700 -0.053 0.000 2.359 376 S HA -0.192 4.278 4.470 0.000 0.000 0.224 376 S C 2.264 176.846 174.600 -0.031 0.000 1.035 376 S CA 2.338 60.514 58.200 -0.040 0.000 1.018 376 S CB -0.369 62.806 63.200 -0.042 0.000 0.876 376 S HN 0.462 nan 8.310 nan 0.000 0.448 377 S N 0.978 116.659 115.700 -0.031 0.000 2.335 377 S HA -0.014 4.456 4.470 0.000 0.000 0.216 377 S C 1.090 175.679 174.600 -0.018 0.000 1.032 377 S CA 0.633 58.820 58.200 -0.022 0.000 1.000 377 S CB -0.997 62.191 63.200 -0.020 0.000 0.928 377 S HN 0.385 nan 8.310 nan 0.000 0.434 378 L N 0.000 121.212 121.223 -0.019 0.000 0.000 378 L HA 0.000 4.340 4.340 0.000 0.000 0.000 378 L CA 0.000 54.832 54.840 -0.014 0.000 0.000 378 L CB 0.000 42.051 42.059 -0.014 0.000 0.000 378 L HN 0.000 nan 8.230 nan 0.000 0.000