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 2c1b_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.757 174.700 0.096 0.000 1.109 5 T CA 0.000 62.154 62.100 0.089 0.000 1.349 5 T CB 0.000 68.947 68.868 0.132 0.000 0.612 6 T N 0.416 115.029 114.554 0.098 0.000 2.777 6 T HA -0.062 4.290 4.350 0.003 0.000 0.266 6 T C 1.422 176.207 174.700 0.141 0.000 1.040 6 T CA 1.945 64.101 62.100 0.093 0.000 1.141 6 T CB -0.683 68.225 68.868 0.065 0.000 0.868 6 T HN 0.645 nan 8.240 nan 0.000 0.444 7 Y N 2.464 122.803 120.300 0.066 0.000 2.081 7 Y HA -0.162 4.389 4.550 0.002 0.000 0.280 7 Y C 2.547 178.528 175.900 0.135 0.000 1.163 7 Y CA 1.185 59.351 58.100 0.110 0.000 1.135 7 Y CB -0.873 37.630 38.460 0.072 0.000 0.970 7 Y HN 0.173 nan 8.280 nan 0.000 0.498 8 A N 0.245 123.074 122.820 0.015 0.000 1.908 8 A HA -0.223 4.099 4.320 0.003 0.000 0.218 8 A C 1.958 179.481 177.584 -0.101 0.000 1.181 8 A CA 2.109 54.089 52.037 -0.095 0.000 0.627 8 A CB -0.904 18.120 19.000 0.041 0.000 0.818 8 A HN 0.610 nan 8.150 nan 0.000 0.445 9 D N -1.255 119.136 120.400 -0.014 0.000 2.117 9 D HA -0.112 4.530 4.640 0.003 0.000 0.198 9 D C 1.616 177.927 176.300 0.018 0.000 0.982 9 D CA 1.139 55.142 54.000 0.006 0.000 0.828 9 D CB -0.445 40.380 40.800 0.042 0.000 0.967 9 D HN 0.447 nan 8.370 nan 0.000 0.464 10 F N 1.652 121.526 119.950 -0.128 0.000 2.102 10 F HA -0.164 4.364 4.527 0.002 0.000 0.298 10 F C 2.051 177.745 175.800 -0.176 0.000 1.105 10 F CA 0.966 58.889 58.000 -0.129 0.000 1.239 10 F CB -0.170 38.763 39.000 -0.111 0.000 0.991 10 F HN -0.152 nan 8.300 nan 0.000 0.474 11 I N 0.501 120.842 120.570 -0.382 0.000 2.493 11 I HA -0.148 4.024 4.170 0.003 0.000 0.254 11 I C 2.481 178.400 176.117 -0.330 0.000 1.160 11 I CA 1.317 62.333 61.300 -0.474 0.000 1.445 11 I CB -2.113 35.574 38.000 -0.522 0.000 1.086 11 I HN 0.240 nan 8.210 nan 0.000 0.433 12 A N 0.447 123.125 122.820 -0.236 0.000 2.208 12 A HA 0.032 4.354 4.320 0.003 0.000 0.209 12 A C 1.471 178.964 177.584 -0.151 0.000 1.161 12 A CA 0.424 52.367 52.037 -0.157 0.000 0.782 12 A CB -0.401 18.539 19.000 -0.101 0.000 0.816 12 A HN 0.486 nan 8.150 nan 0.000 0.477 13 S N -1.269 114.310 115.700 -0.202 0.000 2.632 13 S HA 0.444 4.916 4.470 0.003 0.000 0.267 13 S C 1.073 175.564 174.600 -0.182 0.000 1.276 13 S CA 0.057 58.162 58.200 -0.159 0.000 0.998 13 S CB 1.286 64.407 63.200 -0.132 0.000 0.953 13 S HN 0.509 nan 8.310 nan 0.000 0.547 14 G N -0.112 108.617 108.800 -0.119 0.000 3.124 14 G HA2 0.145 4.107 3.960 0.003 0.000 0.212 14 G HA3 0.145 4.107 3.960 0.003 0.000 0.212 14 G C 0.682 175.519 174.900 -0.105 0.000 1.181 14 G CA -0.494 44.544 45.100 -0.104 0.000 0.803 14 G HN 0.708 nan 8.290 nan 0.000 0.529 15 R N 0.169 120.586 120.500 -0.140 0.000 2.748 15 R HA 0.129 4.471 4.340 0.003 0.000 0.395 15 R C 1.474 177.685 176.300 -0.148 0.000 1.128 15 R CA 0.395 56.447 56.100 -0.080 0.000 1.042 15 R CB 0.378 30.689 30.300 0.018 0.000 1.392 15 R HN 0.282 nan 8.270 nan 0.000 0.582 16 T N -3.748 110.614 114.554 -0.320 0.000 3.044 16 T HA 0.132 4.484 4.350 0.003 0.000 0.250 16 T C 1.114 175.755 174.700 -0.097 0.000 1.081 16 T CA 0.088 61.975 62.100 -0.356 0.000 1.040 16 T CB 0.594 69.111 68.868 -0.584 0.000 0.962 16 T HN 0.197 nan 8.240 nan 0.000 0.506 17 G N 0.948 109.704 108.800 -0.073 0.000 2.563 17 G HA2 0.489 4.451 3.960 0.003 0.000 0.283 17 G HA3 0.489 4.451 3.960 0.003 0.000 0.283 17 G C -0.474 174.430 174.900 0.006 0.000 1.309 17 G CA -1.218 43.866 45.100 -0.027 0.000 1.022 17 G HN 0.406 nan 8.290 nan 0.000 0.501 18 R N -0.104 120.402 120.500 0.010 0.000 2.538 18 R HA 0.087 4.430 4.340 0.003 0.000 0.282 18 R C -0.043 176.268 176.300 0.019 0.000 1.009 18 R CA 0.420 56.532 56.100 0.020 0.000 1.063 18 R CB 0.441 30.751 30.300 0.016 0.000 0.945 18 R HN 0.362 nan 8.270 nan 0.000 0.414 19 R N 2.462 122.979 120.500 0.029 0.000 2.265 19 R HA 0.131 4.473 4.340 0.003 0.000 0.319 19 R C -0.270 176.042 176.300 0.021 0.000 1.006 19 R CA -0.419 55.696 56.100 0.026 0.000 0.880 19 R CB 0.931 31.254 30.300 0.038 0.000 1.077 19 R HN 0.614 nan 8.270 nan 0.000 0.454 20 N N 0.884 119.592 118.700 0.014 0.000 2.525 20 N HA 0.201 4.943 4.740 0.003 0.000 0.271 20 N C -0.274 175.245 175.510 0.016 0.000 1.194 20 N CA -0.450 52.608 53.050 0.014 0.000 0.964 20 N CB 0.964 39.453 38.487 0.003 0.000 1.126 20 N HN 0.582 nan 8.380 nan 0.000 0.452 21 A N 1.409 124.248 122.820 0.030 0.000 2.520 21 A HA 0.264 4.586 4.320 0.003 0.000 0.235 21 A C 0.114 177.710 177.584 0.020 0.000 1.065 21 A CA 0.040 52.104 52.037 0.046 0.000 0.764 21 A CB -0.428 18.624 19.000 0.086 0.000 1.002 21 A HN 0.685 nan 8.150 nan 0.000 0.502 22 I N -0.882 119.698 120.570 0.016 0.000 2.693 22 I HA 0.902 5.074 4.170 0.003 0.000 0.303 22 I C -0.285 175.843 176.117 0.018 0.000 1.025 22 I CA -0.754 60.512 61.300 -0.056 0.000 1.086 22 I CB 2.133 40.107 38.000 -0.044 0.000 1.268 22 I HN 0.900 nan 8.210 nan 0.000 0.440 23 H N 0.272 119.344 119.070 0.004 0.000 2.981 23 H HA 0.761 5.318 4.556 0.003 0.000 0.327 23 H C -1.807 173.523 175.328 0.003 0.000 1.342 23 H CA -0.974 55.076 56.048 0.003 0.000 1.123 23 H CB 0.586 30.349 29.762 0.003 0.000 1.851 23 H HN 0.717 nan 8.280 nan 0.000 0.531 24 D N 0.000 120.511 120.400 0.185 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.060 54.000 0.100 0.000 0.000 24 D CB 0.000 40.837 40.800 0.062 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000