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 2q26_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 0.000 177.625 177.584 0.069 0.000 1.274 364 A CA 0.000 52.067 52.037 0.051 0.000 0.836 364 A CB 0.000 19.032 19.000 0.053 0.000 0.831 365 S N 1.472 117.204 115.700 0.052 0.000 3.120 365 S HA 0.030 4.500 4.470 -0.000 0.000 0.259 365 S C 1.377 176.015 174.600 0.064 0.000 1.191 365 S CA 0.250 58.479 58.200 0.049 0.000 1.257 365 S CB -0.416 62.801 63.200 0.028 0.000 0.964 365 S HN 0.668 nan 8.310 nan 0.000 0.473 366 M N -0.599 119.063 119.600 0.103 0.000 2.691 366 M HA 0.203 4.683 4.480 -0.000 0.000 0.261 366 M C 1.443 177.880 176.300 0.229 0.000 1.227 366 M CA 0.675 56.053 55.300 0.130 0.000 1.197 366 M CB -0.526 32.145 32.600 0.117 0.000 1.294 366 M HN 0.694 nan 8.290 nan 0.000 0.508 367 W N 1.398 122.698 121.300 -0.000 0.000 2.770 367 W HA -0.065 4.595 4.660 -0.000 0.000 0.256 367 W C 0.910 177.429 176.519 -0.000 0.000 1.291 367 W CA 0.721 58.066 57.345 -0.000 0.000 1.396 367 W CB 0.371 29.831 29.460 -0.000 0.000 1.114 367 W HN 0.276 nan 8.180 nan 0.000 0.637 368 E N 0.009 120.229 120.200 0.033 0.000 2.371 368 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 368 E C 2.058 178.599 176.600 -0.099 0.000 1.012 368 E CA 0.363 56.713 56.400 -0.084 0.000 0.860 368 E CB -0.059 29.633 29.700 -0.013 0.000 0.811 368 E HN 0.166 nan 8.360 nan 0.000 0.502 369 R N 0.682 121.155 120.500 -0.045 0.000 2.254 369 R HA 0.027 4.367 4.340 -0.000 0.000 0.195 369 R C 1.552 177.812 176.300 -0.067 0.000 0.957 369 R CA 0.323 56.401 56.100 -0.037 0.000 1.024 369 R CB 0.478 30.785 30.300 0.011 0.000 0.952 369 R HN 0.029 nan 8.270 nan 0.000 0.484 370 V N 0.630 120.475 119.914 -0.115 0.000 3.052 370 V HA -0.016 4.104 4.120 -0.000 0.000 0.254 370 V C 1.692 177.584 176.094 -0.336 0.000 1.100 370 V CA 1.202 63.405 62.300 -0.162 0.000 1.112 370 V CB -0.023 31.772 31.823 -0.047 0.000 0.738 370 V HN 0.208 nan 8.190 nan 0.000 0.469 371 K N 0.040 120.169 120.400 -0.452 0.000 2.365 371 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 371 K C 1.924 178.394 176.600 -0.218 0.000 1.042 371 K CA 0.920 56.963 56.287 -0.406 0.000 0.987 371 K CB 0.068 32.289 32.500 -0.465 0.000 0.779 371 K HN 0.331 nan 8.250 nan 0.000 0.484 372 S N 0.220 115.822 115.700 -0.164 0.000 2.572 372 S HA 0.246 4.716 4.470 -0.000 0.000 0.228 372 S C 1.205 175.759 174.600 -0.077 0.000 0.963 372 S CA -0.237 57.902 58.200 -0.102 0.000 0.939 372 S CB 0.177 63.330 63.200 -0.078 0.000 0.804 372 S HN 0.162 nan 8.310 nan 0.000 0.480 373 I N -0.248 120.270 120.570 -0.087 0.000 3.971 373 I HA 0.180 4.350 4.170 -0.000 0.000 0.303 373 I C 1.621 177.704 176.117 -0.056 0.000 1.233 373 I CA 0.266 61.532 61.300 -0.056 0.000 1.346 373 I CB 0.086 38.061 38.000 -0.042 0.000 1.273 373 I HN 0.244 nan 8.210 nan 0.000 0.448 374 I N 1.076 121.597 120.570 -0.082 0.000 2.202 374 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 374 I C 1.144 177.226 176.117 -0.059 0.000 1.091 374 I CA 1.456 62.715 61.300 -0.069 0.000 1.368 374 I CB -0.118 37.821 38.000 -0.102 0.000 1.058 374 I HN 0.036 nan 8.210 nan 0.000 0.410 375 K N 0.596 120.952 120.400 -0.074 0.000 2.997 375 K HA 0.242 4.562 4.320 -0.000 0.000 0.249 375 K C 0.308 176.879 176.600 -0.047 0.000 1.284 375 K CA -0.043 56.209 56.287 -0.058 0.000 1.245 375 K CB 0.504 32.965 32.500 -0.066 0.000 1.670 375 K HN 0.069 nan 8.250 nan 0.000 0.385 376 S N -1.308 114.369 115.700 -0.039 0.000 2.456 376 S HA -0.055 4.415 4.470 -0.000 0.000 0.282 376 S C 1.106 175.692 174.600 -0.023 0.000 1.057 376 S CA -0.164 58.018 58.200 -0.030 0.000 1.321 376 S CB 0.553 63.734 63.200 -0.032 0.000 1.117 376 S HN 0.430 nan 8.310 nan 0.000 0.584 377 S N 0.390 116.076 115.700 -0.023 0.000 2.539 377 S HA 0.489 4.959 4.470 -0.000 0.000 0.221 377 S C 0.105 174.696 174.600 -0.015 0.000 0.987 377 S CA -0.193 57.998 58.200 -0.016 0.000 0.929 377 S CB 0.177 63.369 63.200 -0.013 0.000 0.832 377 S HN 0.151 nan 8.310 nan 0.000 0.492 378 L N 0.000 121.211 121.223 -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 54.829 54.840 -0.018 0.000 0.000 378 L CB 0.000 42.047 42.059 -0.021 0.000 0.000 378 L HN 0.000 nan 8.230 nan 0.000 0.000