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 2p15_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD S 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.342 175.328 0.024 0.000 0.993 687 H CA 0.000 56.053 56.048 0.008 0.000 1.023 687 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 688 K N 1.837 122.366 120.400 0.215 0.000 2.057 688 K HA 0.168 4.487 4.320 -0.000 0.000 0.206 688 K C 1.752 178.432 176.600 0.133 0.000 1.050 688 K CA 1.736 58.122 56.287 0.166 0.000 0.935 688 K CB -0.389 32.194 32.500 0.139 0.000 0.715 688 K HN 0.412 nan 8.250 nan 0.000 0.439 689 I N 0.368 120.980 120.570 0.071 0.000 2.163 689 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 689 I C 2.104 178.259 176.117 0.063 0.000 1.085 689 I CA 0.839 62.169 61.300 0.051 0.000 1.347 689 I CB -0.400 37.610 38.000 0.017 0.000 1.044 689 I HN 0.150 nan 8.210 nan 0.000 0.408 690 L N 0.609 121.873 121.223 0.069 0.000 2.042 690 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 690 L C 2.604 179.530 176.870 0.094 0.000 1.076 690 L CA 2.155 57.036 54.840 0.069 0.000 0.749 690 L CB -0.979 41.120 42.059 0.068 0.000 0.893 690 L HN 0.279 nan 8.230 nan 0.000 0.432 691 H N -0.472 118.618 119.070 0.033 0.000 2.319 691 H HA -0.192 4.364 4.556 0.000 0.000 0.299 691 H C 2.510 177.850 175.328 0.021 0.000 1.092 691 H CA 2.283 58.349 56.048 0.029 0.000 1.302 691 H CB -0.048 29.737 29.762 0.039 0.000 1.373 691 H HN 0.331 nan 8.280 nan 0.000 0.497 692 R N -0.224 120.333 120.500 0.095 0.000 2.081 692 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 692 R C 1.761 178.049 176.300 -0.020 0.000 1.131 692 R CA 1.595 57.710 56.100 0.024 0.000 0.960 692 R CB -0.201 30.135 30.300 0.060 0.000 0.856 692 R HN 0.305 nan 8.270 nan 0.000 0.436 693 L N 0.999 122.220 121.223 -0.003 0.000 2.083 693 L HA -0.106 4.233 4.340 -0.000 0.000 0.209 693 L C 2.285 179.137 176.870 -0.031 0.000 1.083 693 L CA 1.369 56.203 54.840 -0.012 0.000 0.752 693 L CB -0.545 41.515 42.059 0.001 0.000 0.899 693 L HN 0.227 nan 8.230 nan 0.000 0.433 694 L N -1.413 119.780 121.223 -0.050 0.000 2.141 694 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 694 L C 2.562 179.378 176.870 -0.090 0.000 1.094 694 L CA 0.946 55.747 54.840 -0.066 0.000 0.763 694 L CB -0.350 41.666 42.059 -0.072 0.000 0.908 694 L HN 0.376 nan 8.230 nan 0.000 0.437 695 Q N -0.474 119.249 119.800 -0.128 0.000 2.083 695 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 695 Q C 0.174 176.138 176.000 -0.060 0.000 0.969 695 Q CA 0.489 56.225 55.803 -0.111 0.000 0.838 695 Q CB -0.130 28.524 28.738 -0.139 0.000 0.900 695 Q HN 0.381 nan 8.270 nan 0.000 0.436 696 D N 1.517 121.889 120.400 -0.046 0.000 2.488 696 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 696 D C -0.323 175.964 176.300 -0.022 0.000 1.138 696 D CA 0.486 54.470 54.000 -0.026 0.000 0.873 696 D CB 0.604 41.394 40.800 -0.017 0.000 1.183 696 D HN 0.150 nan 8.370 nan 0.000 0.458 697 S N 0.000 115.690 115.700 -0.016 0.000 0.000 697 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 697 S CA 0.000 58.192 58.200 -0.013 0.000 0.000 697 S CB 0.000 63.191 63.200 -0.015 0.000 0.000 697 S HN 0.000 nan 8.310 nan 0.000 0.000