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 2l0y_1_B DATA FIRST_RESID 61 DATA SEQUENCE EHCGHLIEAH KESMRALGFK I 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 61 E HA 0.000 4.447 4.350 0.162 0.000 0.291 61 E C 0.000 176.717 176.600 0.195 0.000 1.382 61 E CA 0.000 56.496 56.400 0.159 0.000 0.976 61 E CB 0.000 29.799 29.700 0.165 0.000 0.812 62 H N 0.215 119.360 119.070 0.125 0.000 2.730 62 H HA -0.006 4.538 4.556 -0.020 0.000 0.376 62 H C -1.205 174.101 175.328 -0.037 0.000 1.299 62 H CA -0.048 55.986 56.048 -0.023 0.000 1.447 62 H CB 1.194 30.851 29.762 -0.174 0.000 1.493 62 H HN 0.278 8.785 8.280 0.379 0.000 0.619 63 C N 0.899 119.831 119.300 -0.612 0.000 2.307 63 C HA 0.067 4.443 4.460 -0.141 0.000 0.340 63 C C -0.089 174.710 174.990 -0.318 0.000 1.275 63 C CA -0.083 58.718 59.018 -0.361 0.000 1.811 63 C CB -0.144 27.389 27.740 -0.346 0.000 2.372 63 C HN -0.016 7.401 8.230 -1.355 0.000 0.531 64 G N 9.684 118.415 108.800 -0.115 0.000 2.531 64 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.283 64 G HA3 -0.228 3.667 3.960 -0.108 0.000 0.283 64 G C -0.407 174.420 174.900 -0.121 0.000 1.068 64 G CA 0.171 45.221 45.100 -0.084 0.000 1.273 64 G HN 0.402 8.690 8.290 -0.003 0.000 0.532 65 H N -0.869 118.185 119.070 -0.027 0.000 2.529 65 H HA -0.071 4.493 4.556 0.013 0.000 0.277 65 H C 1.085 176.360 175.328 -0.087 0.000 0.999 65 H CA 1.319 57.354 56.048 -0.021 0.000 1.256 65 H CB -0.015 29.749 29.762 0.004 0.000 1.402 65 H HN 0.462 8.915 8.280 0.289 0.000 0.566 66 L N -1.708 119.458 121.223 -0.095 0.000 2.693 66 L HA 0.126 4.382 4.340 -0.140 0.000 0.235 66 L C 0.344 176.803 176.870 -0.686 0.000 1.127 66 L CA -0.675 53.998 54.840 -0.280 0.000 0.914 66 L CB 0.333 42.301 42.059 -0.153 0.000 1.193 66 L HN -0.271 7.886 8.230 -0.074 0.028 0.502 67 I N 1.655 121.876 120.570 -0.581 0.000 2.439 67 I HA -0.315 3.271 4.170 -0.975 0.000 0.251 67 I C 1.307 177.298 176.117 -0.210 0.000 1.139 67 I CA 1.811 62.809 61.300 -0.504 0.000 1.438 67 I CB -0.266 37.615 38.000 -0.197 0.000 1.085 67 I HN -0.682 7.146 8.210 -0.341 0.177 0.427 68 E N -0.311 119.804 120.200 -0.142 0.000 2.077 68 E HA -0.446 3.878 4.350 -0.043 0.000 0.193 68 E C 1.256 177.826 176.600 -0.050 0.000 0.989 68 E CA 4.015 60.374 56.400 -0.067 0.000 0.800 68 E CB -1.163 28.509 29.700 -0.048 0.000 0.746 68 E HN 0.511 8.784 8.360 -0.144 0.000 0.452 69 A N -1.331 121.448 122.820 -0.070 0.000 1.969 69 A HA -0.265 4.051 4.320 -0.005 0.000 0.218 69 A C 2.226 179.848 177.584 0.064 0.000 1.169 69 A CA 2.708 54.736 52.037 -0.014 0.000 0.635 69 A CB -0.665 18.329 19.000 -0.010 0.000 0.810 69 A HN 0.185 8.273 8.150 -0.104 0.000 0.445 70 H N -0.848 118.215 119.070 -0.012 0.000 2.253 70 H HA -0.336 4.209 4.556 -0.019 0.000 0.296 70 H C 2.785 178.093 175.328 -0.033 0.000 1.074 70 H CA 1.913 57.950 56.048 -0.019 0.000 1.263 70 H CB -0.783 28.971 29.762 -0.013 0.000 1.363 70 H HN 0.000 8.123 8.280 -0.140 0.074 0.489 71 K N -0.637 119.823 120.400 0.099 0.000 2.026 71 K HA -0.368 3.964 4.320 0.019 0.000 0.208 71 K C 2.926 179.510 176.600 -0.026 0.000 1.048 71 K CA 3.624 59.925 56.287 0.023 0.000 0.929 71 K CB 0.001 32.507 32.500 0.010 0.000 0.713 71 K HN -0.088 8.223 8.250 0.101 0.000 0.439 72 E N -1.525 118.659 120.200 -0.026 0.000 2.216 72 E HA -0.096 4.198 4.350 -0.092 0.000 0.192 72 E C 2.760 179.315 176.600 -0.075 0.000 0.988 72 E CA 2.020 58.385 56.400 -0.058 0.000 0.834 72 E CB -0.571 29.109 29.700 -0.033 0.000 0.772 72 E HN 0.189 8.543 8.360 -0.009 0.000 0.479 73 S N 1.613 117.292 115.700 -0.036 0.000 2.371 73 S HA -0.222 4.219 4.470 -0.048 0.000 0.224 73 S C 1.877 176.435 174.600 -0.071 0.000 1.029 73 S CA 4.001 62.178 58.200 -0.039 0.000 0.978 73 S CB -0.148 63.051 63.200 -0.001 0.000 0.833 73 S HN 0.080 8.281 8.310 -0.004 0.107 0.466 74 M N 0.483 120.045 119.600 -0.064 0.000 2.229 74 M HA -0.273 4.163 4.480 -0.074 0.000 0.264 74 M C 1.801 178.004 176.300 -0.161 0.000 1.063 74 M CA 3.508 58.757 55.300 -0.085 0.000 1.114 74 M CB -0.325 32.242 32.600 -0.055 0.000 1.387 74 M HN 0.013 8.286 8.290 -0.030 0.000 0.420 75 R N 0.416 120.777 120.500 -0.232 0.000 2.066 75 R HA -0.325 3.744 4.340 -0.452 0.000 0.232 75 R C 1.943 177.797 176.300 -0.744 0.000 1.131 75 R CA 3.344 59.156 56.100 -0.481 0.000 0.955 75 R CB 0.106 30.149 30.300 -0.429 0.000 0.851 75 R HN 0.052 8.220 8.270 -0.169 0.000 0.432 76 A N -0.629 121.926 122.820 -0.443 0.000 1.902 76 A HA -0.227 3.892 4.320 -0.335 0.000 0.217 76 A C 2.257 179.754 177.584 -0.145 0.000 1.181 76 A CA 2.942 54.812 52.037 -0.278 0.000 0.623 76 A CB -0.782 18.155 19.000 -0.105 0.000 0.818 76 A HN 0.036 7.901 8.150 -0.295 0.108 0.443 77 L N -2.345 118.805 121.223 -0.120 0.000 2.093 77 L HA -0.281 4.049 4.340 -0.017 0.000 0.208 77 L C 1.847 178.690 176.870 -0.045 0.000 1.085 77 L CA 2.364 57.171 54.840 -0.055 0.000 0.755 77 L CB -0.215 41.816 42.059 -0.047 0.000 0.904 77 L HN 0.291 8.443 8.230 -0.131 0.000 0.435 78 G N -0.934 107.796 108.800 -0.116 0.000 2.450 78 G HA2 -0.342 3.613 3.960 -0.009 0.000 0.220 78 G HA3 -0.342 3.558 3.960 -0.143 -0.025 0.220 78 G C 0.917 175.887 174.900 0.117 0.000 1.130 78 G CA 2.386 47.449 45.100 -0.062 0.000 0.760 78 G HN 0.017 8.030 8.290 -0.182 0.168 0.557 79 F N 0.370 120.324 119.950 0.006 0.000 2.270 79 F HA 0.068 4.598 4.527 0.004 0.000 0.295 79 F C 1.688 177.490 175.800 0.005 0.000 1.087 79 F CA 0.108 58.111 58.000 0.005 0.000 1.365 79 F CB 0.075 39.078 39.000 0.005 0.000 1.056 79 F HN -0.255 7.834 8.300 -0.201 0.091 0.506 80 K N -1.292 119.213 120.400 0.176 0.000 2.186 80 K HA -0.075 4.311 4.320 0.109 0.000 0.202 80 K C 0.372 177.012 176.600 0.067 0.000 1.052 80 K CA 1.667 58.016 56.287 0.103 0.000 0.965 80 K CB 1.140 33.682 32.500 0.071 0.000 0.746 80 K HN -0.489 7.762 8.250 0.134 0.079 0.457 81 I N 0.000 120.603 120.570 0.056 0.000 2.984 81 I HA 0.000 4.190 4.170 0.033 0.000 0.288 81 I CA 0.000 61.322 61.300 0.037 0.000 1.566 81 I CB 0.000 38.013 38.000 0.022 0.000 1.214 81 I HN 0.000 8.244 8.210 0.056 0.000 0.494