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 2ww9_1_C DATA FIRST_RESID 58 DATA SEQUENCE RVDSLVVLFL SVGFIFSVIA L 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 58 R HA 0.000 nan 4.340 nan 0.000 0.208 58 R C 0.000 176.305 176.300 0.008 0.000 0.893 58 R CA 0.000 56.103 56.100 0.005 0.000 0.921 58 R CB 0.000 30.304 30.300 0.006 0.000 0.687 59 V N 0.382 120.302 119.914 0.010 0.000 3.949 59 V HA 0.459 4.579 4.120 0.000 0.000 0.195 59 V C -0.346 175.761 176.094 0.022 0.000 1.114 59 V CA 0.306 62.615 62.300 0.016 0.000 1.384 59 V CB 0.521 32.352 31.823 0.013 0.000 1.685 59 V HN 0.771 nan 8.190 nan 0.000 0.492 60 D N -1.898 118.513 120.400 0.018 0.000 3.008 60 D HA 0.078 4.718 4.640 0.000 0.000 0.264 60 D C 0.094 176.395 176.300 0.001 0.000 1.035 60 D CA 0.206 54.216 54.000 0.018 0.000 0.749 60 D CB 1.354 42.180 40.800 0.042 0.000 2.193 60 D HN 0.077 nan 8.370 nan 0.000 0.466 61 S N 1.075 116.765 115.700 -0.018 0.000 2.461 61 S HA 0.039 4.509 4.470 0.000 0.000 0.228 61 S C 2.008 176.557 174.600 -0.085 0.000 1.005 61 S CA 0.351 58.525 58.200 -0.043 0.000 0.942 61 S CB 0.171 63.344 63.200 -0.046 0.000 0.776 61 S HN 0.414 nan 8.310 nan 0.000 0.514 62 L N 0.646 121.818 121.223 -0.084 0.000 2.109 62 L HA 0.002 4.342 4.340 0.000 0.000 0.207 62 L C 2.229 179.016 176.870 -0.139 0.000 1.086 62 L CA 0.671 55.391 54.840 -0.199 0.000 0.760 62 L CB -0.569 41.454 42.059 -0.061 0.000 0.910 62 L HN 0.182 nan 8.230 nan 0.000 0.437 63 V N -0.708 119.247 119.914 0.069 0.000 2.358 63 V HA -0.239 3.881 4.120 0.000 0.000 0.246 63 V C 2.361 178.515 176.094 0.101 0.000 1.047 63 V CA 1.645 64.047 62.300 0.169 0.000 1.035 63 V CB -0.045 31.849 31.823 0.119 0.000 0.658 63 V HN 0.307 nan 8.190 nan 0.000 0.452 64 V N -0.222 119.702 119.914 0.017 0.000 2.427 64 V HA -0.185 3.935 4.120 0.000 0.000 0.248 64 V C 2.293 178.374 176.094 -0.022 0.000 1.051 64 V CA 2.250 64.547 62.300 -0.004 0.000 1.048 64 V CB -0.004 31.804 31.823 -0.025 0.000 0.666 64 V HN 0.521 nan 8.190 nan 0.000 0.456 65 L N -0.366 120.799 121.223 -0.097 0.000 2.046 65 L HA -0.045 4.295 4.340 0.000 0.000 0.208 65 L C 2.145 178.961 176.870 -0.091 0.000 1.077 65 L CA 2.285 57.031 54.840 -0.157 0.000 0.747 65 L CB -0.923 40.947 42.059 -0.316 0.000 0.896 65 L HN 0.326 nan 8.230 nan 0.000 0.432 66 F N -0.942 119.030 119.950 0.038 0.000 2.186 66 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 66 F C 2.379 178.221 175.800 0.071 0.000 1.090 66 F CA 1.077 59.111 58.000 0.056 0.000 1.307 66 F CB -0.882 38.148 39.000 0.048 0.000 1.019 66 F HN 0.078 nan 8.300 nan 0.000 0.489 67 L N -0.969 120.398 121.223 0.240 0.000 2.046 67 L HA -0.189 4.151 4.340 0.000 0.000 0.208 67 L C 2.367 179.335 176.870 0.162 0.000 1.077 67 L CA 1.967 56.908 54.840 0.168 0.000 0.747 67 L CB -1.020 41.095 42.059 0.093 0.000 0.896 67 L HN 0.220 nan 8.230 nan 0.000 0.432 68 S N -0.711 115.054 115.700 0.109 0.000 2.371 68 S HA -0.117 4.353 4.470 0.000 0.000 0.224 68 S C 2.041 176.717 174.600 0.127 0.000 1.029 68 S CA 1.483 59.741 58.200 0.097 0.000 0.978 68 S CB -0.338 62.875 63.200 0.023 0.000 0.833 68 S HN 0.499 nan 8.310 nan 0.000 0.466 69 V N 0.132 120.109 119.914 0.106 0.000 2.427 69 V HA 0.152 4.272 4.120 0.000 0.000 0.248 69 V C 2.374 178.547 176.094 0.131 0.000 1.051 69 V CA 1.918 64.247 62.300 0.048 0.000 1.048 69 V CB -1.614 30.275 31.823 0.110 0.000 0.666 69 V HN 0.441 nan 8.190 nan 0.000 0.456 70 G N -1.073 107.889 108.800 0.270 0.000 2.448 70 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 70 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 70 G C 1.405 176.451 174.900 0.244 0.000 1.135 70 G CA 0.800 46.088 45.100 0.313 0.000 0.784 70 G HN 0.533 nan 8.290 nan 0.000 0.543 71 F N 1.147 121.141 119.950 0.073 0.000 2.163 71 F HA 0.139 4.666 4.527 0.000 0.000 0.297 71 F C 2.390 178.194 175.800 0.006 0.000 1.094 71 F CA 0.808 58.831 58.000 0.038 0.000 1.290 71 F CB -0.015 38.995 39.000 0.018 0.000 1.017 71 F HN 0.068 nan 8.300 nan 0.000 0.483 72 I N -0.928 119.644 120.570 0.003 0.000 2.252 72 I HA -0.319 3.851 4.170 0.000 0.000 0.245 72 I C 2.157 178.147 176.117 -0.211 0.000 1.102 72 I CA 1.412 62.617 61.300 -0.159 0.000 1.385 72 I CB -0.554 37.302 38.000 -0.241 0.000 1.064 72 I HN 0.063 nan 8.210 nan 0.000 0.414 73 F N -0.261 119.672 119.950 -0.028 0.000 2.234 73 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 73 F C 2.871 178.624 175.800 -0.079 0.000 1.087 73 F CA 1.219 59.197 58.000 -0.036 0.000 1.340 73 F CB -0.291 38.706 39.000 -0.005 0.000 1.031 73 F HN 0.003 nan 8.300 nan 0.000 0.500 74 S N -0.111 115.611 115.700 0.037 0.000 2.355 74 S HA -0.124 4.346 4.470 0.000 0.000 0.222 74 S C 2.110 176.619 174.600 -0.152 0.000 1.031 74 S CA 1.179 59.335 58.200 -0.073 0.000 0.993 74 S CB -0.424 62.686 63.200 -0.150 0.000 0.859 74 S HN 0.089 nan 8.310 nan 0.000 0.453 75 V N 2.568 122.313 119.914 -0.282 0.000 2.453 75 V HA -0.063 4.057 4.120 0.000 0.000 0.247 75 V C 2.303 178.320 176.094 -0.129 0.000 1.048 75 V CA 1.417 63.553 62.300 -0.273 0.000 1.049 75 V CB -0.542 31.040 31.823 -0.402 0.000 0.672 75 V HN 0.562 nan 8.190 nan 0.000 0.457 76 I N 0.903 121.423 120.570 -0.083 0.000 2.208 76 I HA -0.244 3.926 4.170 0.000 0.000 0.245 76 I C 2.385 178.491 176.117 -0.018 0.000 1.097 76 I CA 2.361 63.638 61.300 -0.037 0.000 1.363 76 I CB -0.725 37.270 38.000 -0.009 0.000 1.051 76 I HN 0.303 nan 8.210 nan 0.000 0.413 77 A N 0.818 123.632 122.820 -0.009 0.000 1.897 77 A HA -0.064 4.256 4.320 0.000 0.000 0.215 77 A C 1.480 179.055 177.584 -0.015 0.000 1.181 77 A CA 0.518 52.552 52.037 -0.004 0.000 0.620 77 A CB -0.657 18.344 19.000 0.002 0.000 0.821 77 A HN 0.420 nan 8.150 nan 0.000 0.443 78 L N 0.000 121.206 121.223 -0.029 0.000 2.949 78 L HA 0.000 4.340 4.340 0.000 0.000 0.249 78 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 78 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502