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 1m4e_1_A DATA FIRST_RESID 1 DATA SEQUENCE IcIFccGCCH RSKcGMccKT 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 1 I HA 0.000 4.179 4.170 0.015 0.000 0.288 1 I C 0.000 176.138 176.117 0.036 0.000 1.063 1 I CA 0.000 61.311 61.300 0.019 0.000 1.566 1 I CB 0.000 38.007 38.000 0.011 0.000 1.214 2 c N 3.139 121.766 118.600 0.044 0.000 2.634 2 c HA 0.066 4.667 4.570 0.053 0.000 0.417 2 c C 1.092 175.240 174.090 0.097 0.000 1.334 2 c CA -0.412 55.956 56.329 0.064 0.000 1.829 2 c CB -1.088 41.463 42.510 0.068 0.000 2.665 2 c HN 0.331 8.582 8.230 0.036 0.000 0.614 3 I N 0.421 121.047 120.570 0.093 0.000 2.573 3 I HA 0.028 4.267 4.170 0.114 0.000 0.295 3 I C -0.323 175.890 176.117 0.160 0.000 1.141 3 I CA -0.271 61.096 61.300 0.110 0.000 1.364 3 I CB -1.139 36.906 38.000 0.075 0.000 1.447 3 I HN 0.067 8.322 8.210 0.074 0.000 0.571 4 F N 10.395 130.357 119.950 0.020 0.000 2.506 4 F HA -0.212 4.416 4.527 0.021 -0.088 0.387 4 F C -0.701 175.115 175.800 0.027 0.000 1.053 4 F CA -0.390 57.622 58.000 0.021 0.000 1.083 4 F CB -0.591 38.418 39.000 0.014 0.000 1.010 4 F HN -0.208 8.270 8.300 0.296 0.000 0.551 5 c N 9.358 127.800 118.600 -0.264 0.000 2.262 5 c HA 0.021 4.483 4.570 -0.179 0.000 0.413 5 c C -0.249 173.543 174.090 -0.497 0.000 1.019 5 c CA -0.244 55.928 56.329 -0.261 0.000 1.320 5 c CB -3.054 39.423 42.510 -0.055 0.000 1.657 5 c HN 0.707 8.742 8.230 -0.138 0.112 0.510 6 c N 7.154 125.375 118.600 -0.630 0.000 3.424 6 c HA -0.073 4.086 4.570 -0.685 0.000 0.577 6 c C 0.391 174.335 174.090 -0.243 0.000 1.086 6 c CA 0.065 56.061 56.329 -0.555 0.000 1.153 6 c CB -2.845 39.410 42.510 -0.424 0.000 1.411 6 c HN 0.211 8.100 8.230 -0.515 0.032 0.636 7 G N 2.411 111.096 108.800 -0.191 0.000 2.295 7 G HA2 -0.338 3.826 3.960 -0.079 0.000 0.287 7 G HA3 -0.338 3.670 3.960 -0.087 -0.100 0.287 7 G C 0.219 175.064 174.900 -0.092 0.000 1.055 7 G CA 1.165 46.202 45.100 -0.105 0.000 0.922 7 G HN 0.280 8.356 8.290 -0.223 0.080 0.503 8 C N -3.975 115.260 119.300 -0.108 0.000 2.544 8 C HA -0.107 4.305 4.460 -0.079 0.000 0.280 8 C C 0.972 175.896 174.990 -0.110 0.000 1.295 8 C CA 1.356 60.316 59.018 -0.098 0.000 1.702 8 C CB -0.779 26.902 27.740 -0.099 0.000 2.090 8 C HN 0.364 8.519 8.230 -0.125 0.000 0.493 9 C N -1.230 117.975 119.300 -0.159 0.000 2.646 9 C HA 0.349 4.712 4.460 -0.161 0.000 0.428 9 C C 0.693 175.553 174.990 -0.216 0.000 1.492 9 C CA -0.052 58.828 59.018 -0.230 0.000 2.538 9 C CB 0.866 28.383 27.740 -0.373 0.000 2.609 9 C HN -0.031 8.104 8.230 -0.158 0.000 0.594 10 H N 0.701 119.745 119.070 -0.043 0.000 2.161 10 H HA 0.036 4.574 4.556 -0.029 0.000 0.226 10 H C 0.082 175.385 175.328 -0.042 0.000 1.597 10 H CA 0.140 56.165 56.048 -0.038 0.000 1.461 10 H CB 0.521 30.260 29.762 -0.038 0.000 1.718 10 H HN 0.077 8.176 8.280 -0.302 0.000 0.655 11 R N 0.011 120.588 120.500 0.127 0.000 2.640 11 R HA -0.033 4.325 4.340 0.031 0.000 0.270 11 R C 1.720 178.022 176.300 0.002 0.000 1.024 11 R CA -0.099 56.024 56.100 0.038 0.000 1.085 11 R CB 0.447 30.756 30.300 0.016 0.000 0.963 11 R HN 0.207 8.582 8.270 0.176 0.000 0.426 12 S N 3.118 118.812 115.700 -0.010 0.000 2.383 12 S HA -0.318 4.131 4.470 -0.034 0.000 0.229 12 S C 0.091 174.667 174.600 -0.040 0.000 1.030 12 S CA 2.682 60.866 58.200 -0.026 0.000 1.002 12 S CB 0.008 63.198 63.200 -0.017 0.000 0.829 12 S HN 0.399 8.708 8.310 -0.003 0.000 0.467 13 K N 2.528 122.911 120.400 -0.029 0.000 2.447 13 K HA -0.098 4.208 4.320 -0.024 0.000 0.281 13 K C 0.000 176.554 176.600 -0.077 0.000 1.031 13 K CA -0.250 56.018 56.287 -0.032 0.000 1.019 13 K CB -0.504 31.990 32.500 -0.010 0.000 0.918 13 K HN -0.295 7.928 8.250 -0.017 0.017 0.476 14 c N 3.122 121.658 118.600 -0.106 0.000 2.632 14 c HA 0.065 4.635 4.570 -0.428 -0.257 0.415 14 c C 0.866 174.849 174.090 -0.178 0.000 1.332 14 c CA -0.391 55.758 56.329 -0.299 0.000 1.874 14 c CB -1.201 41.141 42.510 -0.280 0.000 2.596 14 c HN 0.212 8.411 8.230 -0.053 0.000 0.590 15 G N 3.838 112.439 108.800 -0.332 0.000 2.717 15 G HA2 0.102 4.319 3.960 0.427 0.000 0.300 15 G HA3 0.102 4.103 3.960 0.067 0.000 0.300 15 G C -2.191 172.789 174.900 0.134 0.000 1.424 15 G CA -0.374 44.779 45.100 0.089 0.000 1.033 15 G HN -0.072 7.699 8.290 -0.645 0.131 0.577 16 M N 0.358 120.213 119.600 0.426 0.000 2.248 16 M HA -0.191 4.613 4.480 0.392 -0.088 0.343 16 M C -1.399 174.983 176.300 0.136 0.000 1.243 16 M CA 1.013 56.500 55.300 0.312 0.000 1.025 16 M CB -0.036 32.699 32.600 0.226 0.000 1.759 16 M HN 0.146 8.748 8.290 0.520 0.000 0.452 17 c N 5.191 123.855 118.600 0.106 0.000 2.225 17 c HA 0.249 4.844 4.570 0.040 0.000 0.323 17 c C 0.716 174.838 174.090 0.053 0.000 1.164 17 c CA -0.251 56.116 56.329 0.063 0.000 1.565 17 c CB -1.246 41.309 42.510 0.075 0.000 2.124 17 c HN 0.070 8.273 8.230 0.130 0.104 0.461 18 c N 8.607 127.229 118.600 0.036 0.000 2.874 18 c HA 0.078 4.668 4.570 0.034 0.000 0.523 18 c C -1.310 172.790 174.090 0.017 0.000 1.234 18 c CA -0.826 55.520 56.329 0.028 0.000 1.485 18 c CB -2.834 39.690 42.510 0.023 0.000 1.916 18 c HN 0.699 8.947 8.230 0.029 0.000 0.630 19 K N 2.825 123.238 120.400 0.021 0.000 2.235 19 K HA 0.304 4.628 4.320 0.007 0.000 0.266 19 K C 0.448 177.060 176.600 0.021 0.000 0.980 19 K CA -1.454 54.843 56.287 0.015 0.000 0.849 19 K CB 0.305 32.815 32.500 0.016 0.000 1.098 19 K HN -0.494 7.690 8.250 0.032 0.085 0.445 20 T N 0.000 114.563 114.554 0.015 0.000 0.000 20 T HA 0.000 4.360 4.350 0.017 0.000 0.000 20 T CA 0.000 62.109 62.100 0.015 0.000 0.000 20 T CB 0.000 68.874 68.868 0.011 0.000 0.000 20 T HN 0.000 8.246 8.240 0.011 0.000 0.000