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 1ozs_1_B DATA FIRST_RESID 128 DATA SEQUENCE TQKIFDLRGK FKRPTLRRVR 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 128 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 128 T C 0.000 174.706 174.700 0.010 0.000 1.109 128 T CA 0.000 62.101 62.100 0.002 0.000 1.349 128 T CB 0.000 68.870 68.868 0.004 0.000 0.612 129 Q N 1.492 121.303 119.800 0.018 0.000 2.006 129 Q HA 0.210 4.572 4.340 0.036 0.000 0.158 129 Q C -0.705 175.339 176.000 0.073 0.000 0.530 129 Q CA -0.282 55.545 55.803 0.041 0.000 0.784 129 Q CB 1.489 30.251 28.738 0.040 0.000 1.031 129 Q HN 0.516 8.793 8.270 0.012 0.000 0.368 130 K N -3.314 117.152 120.400 0.109 0.000 3.316 130 K HA -0.260 4.186 4.320 0.211 0.000 0.330 130 K C -1.597 175.214 176.600 0.352 0.000 0.731 130 K CA 0.987 57.391 56.287 0.194 0.000 1.453 130 K CB -0.901 31.661 32.500 0.103 0.000 1.256 130 K HN -0.077 8.215 8.250 0.070 0.000 0.470 131 I N 1.503 122.217 120.570 0.240 0.000 2.395 131 I HA -0.011 4.172 4.170 0.021 0.000 0.289 131 I C -0.973 175.353 176.117 0.349 0.000 1.023 131 I CA 0.038 61.436 61.300 0.164 0.000 1.350 131 I CB -0.183 37.853 38.000 0.060 0.000 1.409 131 I HN -0.548 7.637 8.210 0.161 0.122 0.507 132 F N 3.888 123.829 119.950 -0.014 0.000 3.572 132 F HA 0.257 4.789 4.527 0.007 0.000 0.375 132 F C -1.383 174.425 175.800 0.013 0.000 1.152 132 F CA -1.507 56.493 58.000 0.001 0.000 1.445 132 F CB 0.744 39.744 39.000 -0.001 0.000 1.917 132 F HN -0.425 7.693 8.300 -0.303 0.000 0.797 133 D N 3.102 123.498 120.400 -0.007 0.000 3.587 133 D HA -0.347 4.323 4.640 0.050 0.000 0.199 133 D C 0.171 176.432 176.300 -0.065 0.000 1.393 133 D CA 2.709 56.705 54.000 -0.006 0.000 2.278 133 D CB -0.729 40.096 40.800 0.043 0.000 1.271 133 D HN 0.286 8.687 8.370 0.053 0.000 0.427 134 L N -0.015 120.996 121.223 -0.353 0.000 2.103 134 L HA -0.342 3.751 4.340 -0.412 0.000 0.215 134 L C 1.698 178.296 176.870 -0.452 0.000 1.080 134 L CA 3.025 57.567 54.840 -0.498 0.000 0.764 134 L CB -0.352 41.265 42.059 -0.737 0.000 0.890 134 L HN -0.104 7.653 8.230 -0.612 0.105 0.435 135 R N -1.871 118.487 120.500 -0.237 0.000 2.055 135 R HA -0.129 4.107 4.340 -0.173 0.000 0.226 135 R C 0.412 176.756 176.300 0.074 0.000 1.135 135 R CA 1.304 57.340 56.100 -0.106 0.000 0.959 135 R CB -0.006 30.251 30.300 -0.072 0.000 0.854 135 R HN -0.129 7.977 8.270 -0.243 0.019 0.431 136 G N -2.710 106.140 108.800 0.084 0.000 2.544 136 G HA2 -0.148 3.864 3.960 0.087 0.000 0.242 136 G HA3 -0.148 3.858 3.960 0.077 0.000 0.242 136 G C -1.146 173.864 174.900 0.182 0.000 1.247 136 G CA -0.068 45.098 45.100 0.110 0.000 0.840 136 G HN -0.337 7.973 8.290 0.034 0.000 0.578 137 K N -3.458 116.993 120.400 0.086 0.000 3.129 137 K HA -0.323 3.972 4.320 -0.040 0.000 0.273 137 K C -1.353 175.164 176.600 -0.139 0.000 1.123 137 K CA 1.233 57.507 56.287 -0.021 0.000 0.800 137 K CB -1.847 30.618 32.500 -0.058 0.000 1.238 137 K HN 0.126 8.413 8.250 0.061 0.000 0.492 138 F N -3.089 116.842 119.950 -0.031 0.000 2.815 138 F HA 0.156 4.665 4.527 -0.030 0.000 0.335 138 F C -0.727 175.057 175.800 -0.026 0.000 1.179 138 F CA -0.469 57.511 58.000 -0.033 0.000 1.204 138 F CB 0.932 39.904 39.000 -0.046 0.000 1.050 138 F HN -0.178 8.208 8.300 0.184 0.024 0.510 139 K N 0.008 120.455 120.400 0.078 0.000 2.225 139 K HA 0.106 4.468 4.320 0.070 0.000 0.204 139 K C -0.184 176.425 176.600 0.016 0.000 1.047 139 K CA 0.416 56.734 56.287 0.050 0.000 0.970 139 K CB 1.248 33.768 32.500 0.034 0.000 0.939 139 K HN -0.354 7.915 8.250 0.031 0.000 0.472 140 R N -0.091 120.401 120.500 -0.014 0.000 2.664 140 R HA 0.299 4.624 4.340 -0.024 0.000 0.260 140 R C -3.040 173.231 176.300 -0.048 0.000 1.062 140 R CA -1.821 54.264 56.100 -0.025 0.000 0.902 140 R CB -0.660 29.633 30.300 -0.013 0.000 1.258 140 R HN -0.285 7.971 8.270 -0.023 0.000 0.465 141 P HA 0.200 4.574 4.420 -0.077 0.000 0.286 141 P C -1.030 176.245 177.300 -0.041 0.000 1.321 141 P CA -0.274 62.790 63.100 -0.060 0.000 0.790 141 P CB -0.144 31.520 31.700 -0.060 0.000 0.897 142 T N 2.741 117.271 114.554 -0.040 0.000 2.829 142 T HA 0.276 4.611 4.350 -0.025 0.000 0.280 142 T C -0.534 174.149 174.700 -0.028 0.000 0.999 142 T CA -0.409 61.674 62.100 -0.028 0.000 0.983 142 T CB 1.127 69.981 68.868 -0.023 0.000 0.968 142 T HN 0.080 8.292 8.240 -0.048 0.000 0.446 143 L N 6.375 127.585 121.223 -0.022 0.000 2.446 143 L HA 0.291 4.618 4.340 -0.022 0.000 0.268 143 L C -0.821 176.040 176.870 -0.015 0.000 0.975 143 L CA -0.068 54.760 54.840 -0.020 0.000 0.848 143 L CB 1.598 43.645 42.059 -0.021 0.000 1.225 143 L HN 0.356 8.574 8.230 -0.020 0.000 0.410 144 R N 3.456 123.948 120.500 -0.014 0.000 2.198 144 R HA 0.159 4.493 4.340 -0.010 0.000 0.339 144 R C -0.308 175.987 176.300 -0.010 0.000 1.020 144 R CA -0.511 55.583 56.100 -0.011 0.000 0.864 144 R CB 0.375 30.669 30.300 -0.009 0.000 1.105 144 R HN 0.221 8.482 8.270 -0.015 0.000 0.463 145 R N 4.776 125.271 120.500 -0.009 0.000 2.438 145 R HA 0.008 4.343 4.340 -0.008 0.000 0.287 145 R C 1.347 177.643 176.300 -0.006 0.000 1.077 145 R CA -0.228 55.867 56.100 -0.008 0.000 1.034 145 R CB 0.602 30.898 30.300 -0.007 0.000 0.993 145 R HN 0.325 8.590 8.270 -0.008 0.000 0.459 146 V N 4.599 124.510 119.914 -0.006 0.000 2.277 146 V HA -0.407 3.710 4.120 -0.005 0.000 0.253 146 V C 0.833 176.924 176.094 -0.004 0.000 1.067 146 V CA 2.225 64.522 62.300 -0.005 0.000 1.047 146 V CB 0.319 32.139 31.823 -0.005 0.000 0.649 146 V HN 0.338 8.524 8.190 -0.006 0.000 0.447 147 R N 0.000 120.497 120.500 -0.004 0.000 0.000 147 R HA 0.000 4.338 4.340 -0.004 0.000 0.000 147 R CA 0.000 56.098 56.100 -0.004 0.000 0.000 147 R CB 0.000 30.298 30.300 -0.004 0.000 0.000 147 R HN 0.000 8.261 8.270 -0.005 0.006 0.000