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 1i4o_1_C DATA FIRST_RESID 134 DATA SEQUENCE ETHADYLLRT GQVVDIS 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 134 E HA 0.000 nan 4.350 nan 0.000 0.291 134 E C 0.000 176.640 176.600 0.067 0.000 1.382 134 E CA 0.000 56.430 56.400 0.050 0.000 0.976 134 E CB 0.000 29.720 29.700 0.033 0.000 0.812 135 T N 0.063 114.658 114.554 0.069 0.000 2.853 135 T HA 0.103 4.453 4.350 0.000 0.000 0.298 135 T C 1.067 175.847 174.700 0.134 0.000 0.978 135 T CA 0.543 62.696 62.100 0.090 0.000 1.152 135 T CB 0.261 69.169 68.868 0.068 0.000 0.914 135 T HN 0.428 nan 8.240 nan 0.000 0.539 136 H N 4.224 123.332 119.070 0.063 0.000 2.431 136 H HA -0.163 4.393 4.556 0.000 0.000 0.297 136 H C 1.978 177.381 175.328 0.124 0.000 1.115 136 H CA 1.965 58.075 56.048 0.103 0.000 1.277 136 H CB -0.205 29.591 29.762 0.055 0.000 1.372 136 H HN 0.804 nan 8.280 nan 0.000 0.516 137 A N 0.070 122.970 122.820 0.133 0.000 2.172 137 A HA -0.120 4.200 4.320 0.000 0.000 0.216 137 A C 1.712 179.295 177.584 -0.001 0.000 1.154 137 A CA 1.598 53.670 52.037 0.059 0.000 0.701 137 A CB -0.118 18.928 19.000 0.077 0.000 0.789 137 A HN 0.439 nan 8.150 nan 0.000 0.465 138 D N -2.749 117.660 120.400 0.016 0.000 2.338 138 D HA 0.056 4.696 4.640 0.000 0.000 0.208 138 D C 1.465 177.752 176.300 -0.023 0.000 0.997 138 D CA 0.418 54.418 54.000 0.000 0.000 0.880 138 D CB -0.253 40.563 40.800 0.027 0.000 0.980 138 D HN 0.459 nan 8.370 nan 0.000 0.509 139 Y N 1.716 121.944 120.300 -0.120 0.000 2.097 139 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 139 Y C 1.786 177.596 175.900 -0.151 0.000 1.152 139 Y CA 1.393 59.410 58.100 -0.138 0.000 1.136 139 Y CB -0.407 37.933 38.460 -0.200 0.000 0.975 139 Y HN -0.113 nan 8.280 nan 0.000 0.498 140 L N -0.031 120.982 121.223 -0.350 0.000 2.012 140 L HA -0.271 4.070 4.340 0.000 0.000 0.210 140 L C 2.579 179.287 176.870 -0.270 0.000 1.073 140 L CA 1.854 56.483 54.840 -0.351 0.000 0.748 140 L CB -1.662 40.278 42.059 -0.199 0.000 0.891 140 L HN 0.395 nan 8.230 nan 0.000 0.431 141 L N -0.466 120.651 121.223 -0.176 0.000 2.017 141 L HA -0.228 4.112 4.340 0.000 0.000 0.208 141 L C 3.170 179.959 176.870 -0.134 0.000 1.073 141 L CA 1.684 56.450 54.840 -0.123 0.000 0.745 141 L CB -0.803 41.212 42.059 -0.073 0.000 0.894 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 R N 0.157 120.568 120.500 -0.149 0.000 2.189 142 R HA -0.100 4.240 4.340 0.000 0.000 0.223 142 R C 2.042 178.240 176.300 -0.170 0.000 1.092 142 R CA 1.631 57.656 56.100 -0.124 0.000 0.989 142 R CB -1.898 28.350 30.300 -0.086 0.000 0.876 142 R HN 0.625 nan 8.270 nan 0.000 0.457 143 T N -4.027 110.353 114.554 -0.290 0.000 3.122 143 T HA 0.357 4.707 4.350 0.000 0.000 0.250 143 T C 1.469 176.040 174.700 -0.214 0.000 1.067 143 T CA 0.610 62.526 62.100 -0.306 0.000 0.966 143 T CB 0.053 68.570 68.868 -0.585 0.000 1.002 143 T HN 1.330 nan 8.240 nan 0.000 0.542 144 G N 1.906 110.602 108.800 -0.173 0.000 2.366 144 G HA2 -0.295 3.665 3.960 0.000 0.000 0.299 144 G HA3 -0.295 3.665 3.960 0.000 0.000 0.299 144 G C 0.464 175.297 174.900 -0.113 0.000 1.020 144 G CA 0.646 45.675 45.100 -0.118 0.000 1.026 144 G HN 0.613 nan 8.290 nan 0.000 0.512 145 Q N -1.455 118.258 119.800 -0.145 0.000 2.391 145 Q HA 0.202 4.542 4.340 0.000 0.000 0.211 145 Q C 1.416 177.376 176.000 -0.068 0.000 0.908 145 Q CA 0.172 55.912 55.803 -0.106 0.000 0.920 145 Q CB 0.773 29.433 28.738 -0.129 0.000 1.056 145 Q HN 0.479 nan 8.270 nan 0.000 0.523 146 V N 2.762 122.632 119.914 -0.073 0.000 2.540 146 V HA 0.044 4.164 4.120 0.000 0.000 0.297 146 V C 0.262 176.337 176.094 -0.030 0.000 1.024 146 V CA 0.028 62.303 62.300 -0.043 0.000 1.105 146 V CB 0.355 32.152 31.823 -0.043 0.000 0.938 146 V HN 0.106 nan 8.190 nan 0.000 0.482 147 V N 1.658 121.562 119.914 -0.017 0.000 3.130 147 V HA 0.573 4.693 4.120 0.000 0.000 0.310 147 V C 0.543 176.633 176.094 -0.006 0.000 1.158 147 V CA -0.653 61.640 62.300 -0.013 0.000 1.029 147 V CB 2.068 33.885 31.823 -0.010 0.000 1.057 147 V HN 0.592 nan 8.190 nan 0.000 0.436 148 D N 0.956 121.353 120.400 -0.006 0.000 2.348 148 D HA -0.039 4.601 4.640 0.000 0.000 0.216 148 D C 1.419 177.719 176.300 0.000 0.000 0.970 148 D CA 1.006 55.004 54.000 -0.003 0.000 0.889 148 D CB -0.260 40.538 40.800 -0.004 0.000 0.912 148 D HN 0.838 nan 8.370 nan 0.000 0.524 149 I N 0.495 121.066 120.570 0.001 0.000 3.161 149 I HA -0.361 3.809 4.170 0.000 0.000 0.126 149 I C -0.788 175.331 176.117 0.003 0.000 0.947 149 I CA 0.660 61.962 61.300 0.003 0.000 2.770 149 I CB -1.152 36.852 38.000 0.006 0.000 0.963 149 I HN 0.220 nan 8.210 nan 0.000 0.348 150 S N 0.000 115.701 115.700 0.002 0.000 0.000 150 S HA 0.000 4.470 4.470 0.000 0.000 0.000 150 S CA 0.000 58.201 58.200 0.002 0.000 0.000 150 S CB 0.000 63.201 63.200 0.001 0.000 0.000 150 S HN 0.000 nan 8.310 nan 0.000 0.000