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 1iak_1_P DATA FIRST_RESID 50 DATA SEQUENCE STDYGILQIN SRW 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.636 174.600 0.060 0.000 1.055 50 S CA 0.000 58.227 58.200 0.044 0.000 1.107 50 S CB 0.000 63.222 63.200 0.037 0.000 0.593 51 T N 1.915 116.531 114.554 0.103 0.000 2.823 51 T HA 0.454 4.804 4.350 0.000 0.000 0.279 51 T C -0.971 173.852 174.700 0.204 0.000 0.998 51 T CA -0.672 61.499 62.100 0.119 0.000 0.994 51 T CB 0.898 69.829 68.868 0.105 0.000 0.960 51 T HN 0.454 nan 8.240 nan 0.000 0.448 52 D N 1.277 121.756 120.400 0.132 0.000 2.304 52 D HA 0.254 4.894 4.640 0.000 0.000 0.247 52 D C -0.875 175.544 176.300 0.199 0.000 1.089 52 D CA 0.144 54.242 54.000 0.164 0.000 0.910 52 D CB 0.961 41.805 40.800 0.074 0.000 1.199 52 D HN 0.380 nan 8.370 nan 0.000 0.426 53 Y N -0.360 119.938 120.300 -0.003 0.000 2.409 53 Y HA 0.427 4.977 4.550 0.000 0.000 0.343 53 Y C 0.847 176.744 175.900 -0.005 0.000 0.973 53 Y CA -0.888 57.209 58.100 -0.004 0.000 1.064 53 Y CB 2.184 40.641 38.460 -0.004 0.000 1.207 53 Y HN 0.278 nan 8.280 nan 0.000 0.452 54 G N 3.223 112.071 108.800 0.079 0.000 2.389 54 G HA2 0.497 4.457 3.960 0.000 0.000 0.317 54 G HA3 0.497 4.457 3.960 0.000 0.000 0.317 54 G C -0.641 174.294 174.900 0.059 0.000 1.137 54 G CA -0.674 44.457 45.100 0.052 0.000 0.870 54 G HN 0.462 nan 8.290 nan 0.000 0.496 55 I N 1.469 122.064 120.570 0.043 0.000 2.618 55 I HA 0.045 4.215 4.170 0.000 0.000 0.284 55 I C 0.729 176.857 176.117 0.019 0.000 1.146 55 I CA 0.084 61.404 61.300 0.033 0.000 1.425 55 I CB 0.771 38.783 38.000 0.021 0.000 1.383 55 I HN 0.185 nan 8.210 nan 0.000 0.562 56 L N 6.146 127.380 121.223 0.018 0.000 2.380 56 L HA 0.225 4.565 4.340 0.000 0.000 0.273 56 L C 0.511 177.378 176.870 -0.006 0.000 1.138 56 L CA -0.189 54.654 54.840 0.004 0.000 0.832 56 L CB 0.474 42.537 42.059 0.007 0.000 1.124 56 L HN 0.596 nan 8.230 nan 0.000 0.454 57 Q N 3.026 122.818 119.800 -0.014 0.000 2.257 57 Q HA 0.480 4.820 4.340 0.000 0.000 0.255 57 Q C -0.913 175.068 176.000 -0.032 0.000 0.920 57 Q CA -0.627 55.162 55.803 -0.023 0.000 0.927 57 Q CB 1.465 30.186 28.738 -0.027 0.000 1.229 57 Q HN 0.516 nan 8.270 nan 0.000 0.433 58 I N 3.395 123.943 120.570 -0.036 0.000 2.396 58 I HA 0.191 4.361 4.170 0.000 0.000 0.292 58 I C 0.198 176.273 176.117 -0.070 0.000 0.999 58 I CA -0.659 60.614 61.300 -0.046 0.000 1.310 58 I CB 1.073 39.050 38.000 -0.039 0.000 1.404 58 I HN 0.541 nan 8.210 nan 0.000 0.496 59 N N 4.337 122.985 118.700 -0.087 0.000 2.470 59 N HA 0.128 4.868 4.740 0.000 0.000 0.268 59 N C -0.347 175.069 175.510 -0.156 0.000 1.136 59 N CA 0.012 52.978 53.050 -0.139 0.000 0.961 59 N CB 1.143 39.539 38.487 -0.152 0.000 1.067 59 N HN 0.558 nan 8.380 nan 0.000 0.468 60 S N 1.643 117.227 115.700 -0.194 0.000 2.614 60 S HA 0.227 4.698 4.470 0.000 0.000 0.265 60 S C 0.528 174.988 174.600 -0.234 0.000 1.303 60 S CA -0.510 57.586 58.200 -0.173 0.000 1.000 60 S CB 0.834 63.941 63.200 -0.156 0.000 0.935 60 S HN 0.387 nan 8.310 nan 0.000 0.551 61 R N 0.130 120.545 120.500 -0.141 0.000 2.357 61 R HA 0.197 4.537 4.340 0.000 0.000 0.296 61 R C -0.297 175.975 176.300 -0.046 0.000 1.052 61 R CA -0.285 55.758 56.100 -0.094 0.000 0.988 61 R CB 0.530 30.824 30.300 -0.010 0.000 1.025 61 R HN 0.598 nan 8.270 nan 0.000 0.469 62 W N 0.000 121.300 121.300 0.001 0.000 0.000 62 W HA 0.000 4.660 4.660 0.000 0.000 0.000 62 W CA 0.000 57.345 57.345 0.001 0.000 0.000 62 W CB 0.000 29.460 29.460 0.000 0.000 0.000 62 W HN 0.000 nan 8.180 nan 0.000 0.000