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 2wwa_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 0.000 176.303 176.300 0.005 0.000 0.893 58 R CA 0.000 56.101 56.100 0.002 0.000 0.921 58 R CB 0.000 30.302 30.300 0.003 0.000 0.687 59 V N 0.457 120.374 119.914 0.005 0.000 4.491 59 V HA 0.433 4.553 4.120 -0.000 0.000 0.164 59 V C -0.423 175.678 176.094 0.012 0.000 1.146 59 V CA 0.435 62.742 62.300 0.011 0.000 1.322 59 V CB 0.467 32.297 31.823 0.012 0.000 1.741 59 V HN 0.748 nan 8.190 nan 0.000 0.542 60 D N -2.375 118.027 120.400 0.003 0.000 3.138 60 D HA 0.066 4.706 4.640 -0.000 0.000 0.293 60 D C -0.110 176.174 176.300 -0.026 0.000 1.109 60 D CA 0.386 54.382 54.000 -0.008 0.000 0.720 60 D CB 0.692 41.493 40.800 0.002 0.000 1.336 60 D HN 0.041 nan 8.370 nan 0.000 0.462 61 S N 0.002 115.673 115.700 -0.048 0.000 2.556 61 S HA 0.246 4.716 4.470 -0.000 0.000 0.216 61 S C 1.381 175.905 174.600 -0.128 0.000 0.970 61 S CA 0.006 58.164 58.200 -0.070 0.000 0.912 61 S CB -0.041 63.122 63.200 -0.062 0.000 0.790 61 S HN 0.375 nan 8.310 nan 0.000 0.504 62 L N 0.076 121.203 121.223 -0.161 0.000 2.556 62 L HA 0.221 4.561 4.340 -0.000 0.000 0.226 62 L C 1.917 178.567 176.870 -0.368 0.000 1.089 62 L CA 0.217 54.838 54.840 -0.365 0.000 0.864 62 L CB 0.016 41.864 42.059 -0.353 0.000 1.067 62 L HN 0.168 nan 8.230 nan 0.000 0.477 63 V N -0.444 119.431 119.914 -0.065 0.000 2.379 63 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 63 V C 2.385 178.512 176.094 0.055 0.000 1.044 63 V CA 1.676 64.031 62.300 0.092 0.000 1.036 63 V CB 0.060 31.936 31.823 0.088 0.000 0.664 63 V HN 0.362 nan 8.190 nan 0.000 0.453 64 V N -0.019 119.886 119.914 -0.014 0.000 2.407 64 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 64 V C 2.301 178.378 176.094 -0.028 0.000 1.055 64 V CA 2.360 64.651 62.300 -0.015 0.000 1.049 64 V CB -0.151 31.654 31.823 -0.029 0.000 0.662 64 V HN 0.479 nan 8.190 nan 0.000 0.455 65 L N -0.290 120.866 121.223 -0.112 0.000 2.046 65 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 65 L C 2.213 179.044 176.870 -0.065 0.000 1.077 65 L CA 2.280 57.031 54.840 -0.149 0.000 0.747 65 L CB -0.960 40.915 42.059 -0.306 0.000 0.896 65 L HN 0.350 nan 8.230 nan 0.000 0.432 66 F N -1.021 118.939 119.950 0.017 0.000 2.186 66 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 66 F C 2.377 178.203 175.800 0.042 0.000 1.090 66 F CA 0.924 58.936 58.000 0.020 0.000 1.307 66 F CB -0.962 38.045 39.000 0.012 0.000 1.019 66 F HN 0.074 nan 8.300 nan 0.000 0.489 67 L N -0.935 120.424 121.223 0.227 0.000 2.017 67 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 67 L C 2.368 179.347 176.870 0.181 0.000 1.073 67 L CA 2.033 56.974 54.840 0.169 0.000 0.745 67 L CB -1.039 41.077 42.059 0.095 0.000 0.894 67 L HN 0.216 nan 8.230 nan 0.000 0.432 68 S N -0.812 114.972 115.700 0.141 0.000 2.387 68 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 68 S C 1.925 176.650 174.600 0.208 0.000 1.026 68 S CA 1.309 59.603 58.200 0.157 0.000 0.972 68 S CB -0.259 62.991 63.200 0.084 0.000 0.814 68 S HN 0.500 nan 8.310 nan 0.000 0.477 69 V N -0.408 119.611 119.914 0.174 0.000 3.041 69 V HA 0.298 4.418 4.120 -0.000 0.000 0.260 69 V C 2.091 178.299 176.094 0.191 0.000 1.105 69 V CA 1.554 63.952 62.300 0.164 0.000 1.125 69 V CB -1.104 30.796 31.823 0.128 0.000 0.730 69 V HN 0.418 nan 8.190 nan 0.000 0.479 70 G N -1.122 107.805 108.800 0.211 0.000 2.603 70 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 70 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 70 G C 1.264 176.318 174.900 0.257 0.000 1.140 70 G CA 0.561 45.791 45.100 0.218 0.000 0.800 70 G HN 0.501 nan 8.290 nan 0.000 0.533 71 F N 1.141 121.167 119.950 0.127 0.000 2.187 71 F HA 0.237 4.764 4.527 0.000 0.000 0.295 71 F C 2.345 178.199 175.800 0.090 0.000 1.091 71 F CA 0.636 58.693 58.000 0.094 0.000 1.308 71 F CB 0.053 39.092 39.000 0.065 0.000 1.030 71 F HN 0.040 nan 8.300 nan 0.000 0.487 72 I N -0.938 119.737 120.570 0.174 0.000 2.315 72 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 72 I C 2.240 178.386 176.117 0.048 0.000 1.117 72 I CA 1.159 62.518 61.300 0.099 0.000 1.404 72 I CB -0.544 37.546 38.000 0.150 0.000 1.071 72 I HN 0.133 nan 8.210 nan 0.000 0.419 73 F N 0.907 120.837 119.950 -0.033 0.000 2.171 73 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 73 F C 2.768 178.513 175.800 -0.093 0.000 1.090 73 F CA 1.724 59.698 58.000 -0.043 0.000 1.293 73 F CB -0.361 38.632 39.000 -0.012 0.000 1.013 73 F HN -0.059 nan 8.300 nan 0.000 0.486 74 S N -0.642 114.961 115.700 -0.160 0.000 2.368 74 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 74 S C 2.132 176.520 174.600 -0.352 0.000 1.029 74 S CA 1.421 59.452 58.200 -0.282 0.000 0.988 74 S CB -0.610 62.421 63.200 -0.282 0.000 0.838 74 S HN 0.180 nan 8.310 nan 0.000 0.462 75 V N 1.688 121.374 119.914 -0.380 0.000 2.358 75 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 75 V C 2.204 178.168 176.094 -0.216 0.000 1.047 75 V CA 1.787 63.907 62.300 -0.300 0.000 1.035 75 V CB -0.504 31.151 31.823 -0.280 0.000 0.658 75 V HN 0.564 nan 8.190 nan 0.000 0.452 76 I N 0.096 120.536 120.570 -0.217 0.000 2.315 76 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 76 I C 2.442 178.417 176.117 -0.237 0.000 1.117 76 I CA 1.428 62.615 61.300 -0.188 0.000 1.404 76 I CB -0.226 37.685 38.000 -0.148 0.000 1.071 76 I HN 0.274 nan 8.210 nan 0.000 0.419 77 A N 0.630 123.230 122.820 -0.367 0.000 1.898 77 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 77 A C 1.300 178.750 177.584 -0.223 0.000 1.181 77 A CA 0.985 52.803 52.037 -0.365 0.000 0.620 77 A CB -0.594 18.085 19.000 -0.535 0.000 0.819 77 A HN 0.415 nan 8.150 nan 0.000 0.442 78 L N 0.000 121.103 121.223 -0.200 0.000 2.949 78 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 78 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 78 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502