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 1jeg_1_B DATA FIRST_RESID 8 DATA SEQUENCE IPPPLPERTP ESFIVVEE 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 8 I HA 0.000 4.171 4.170 0.001 0.000 0.288 8 I C 0.000 176.118 176.117 0.001 0.000 1.063 8 I CA 0.000 61.301 61.300 0.001 0.000 1.566 8 I CB 0.000 38.001 38.000 0.001 0.000 1.214 9 P HA 0.344 4.765 4.420 0.001 0.000 0.277 9 P C -2.577 174.724 177.300 0.002 0.000 1.271 9 P CA -0.787 62.314 63.100 0.001 0.000 0.795 9 P CB -0.171 31.530 31.700 0.001 0.000 1.101 10 P HA 0.273 4.694 4.420 0.002 0.000 0.275 10 P C -2.041 175.260 177.300 0.002 0.000 1.276 10 P CA -1.182 61.919 63.100 0.002 0.000 0.782 10 P CB -0.496 31.205 31.700 0.002 0.000 0.851 11 P HA 0.110 4.532 4.420 0.003 0.000 0.278 11 P C -0.203 177.099 177.300 0.003 0.000 1.238 11 P CA -0.763 62.339 63.100 0.003 0.000 0.794 11 P CB 0.565 32.267 31.700 0.003 0.000 0.955 12 L N -0.097 121.128 121.223 0.004 0.000 2.424 12 L HA 0.101 4.443 4.340 0.004 0.000 0.274 12 L C -1.265 175.608 176.870 0.005 0.000 1.284 12 L CA -0.958 53.885 54.840 0.004 0.000 0.819 12 L CB -1.132 40.930 42.059 0.005 0.000 1.081 12 L HN -0.134 8.099 8.230 0.004 0.000 0.577 13 P HA 0.115 4.538 4.420 0.005 0.000 0.274 13 P C -0.990 176.314 177.300 0.007 0.000 1.237 13 P CA -0.849 62.255 63.100 0.006 0.000 0.793 13 P CB 0.575 32.279 31.700 0.006 0.000 0.977 14 E N 2.777 122.981 120.200 0.007 0.000 2.502 14 E HA -0.314 4.040 4.350 0.007 0.000 0.261 14 E C -0.645 175.961 176.600 0.010 0.000 0.974 14 E CA 0.941 57.346 56.400 0.008 0.000 0.936 14 E CB 0.214 29.918 29.700 0.007 0.000 0.926 14 E HN 0.203 8.567 8.360 0.006 0.000 0.459 15 R N 4.385 124.891 120.500 0.011 0.000 2.419 15 R HA 0.094 4.443 4.340 0.016 0.000 0.305 15 R C 0.144 176.454 176.300 0.016 0.000 1.242 15 R CA -0.081 56.028 56.100 0.014 0.000 1.105 15 R CB -0.313 29.995 30.300 0.014 0.000 1.116 15 R HN 0.176 8.452 8.270 0.009 0.000 0.523 16 T N 3.073 117.639 114.554 0.020 0.000 2.889 16 T HA 0.387 4.748 4.350 0.017 0.000 0.291 16 T C 0.158 174.878 174.700 0.034 0.000 0.995 16 T CA -3.385 58.728 62.100 0.022 0.000 1.092 16 T CB 1.104 69.984 68.868 0.021 0.000 0.954 16 T HN -0.213 8.039 8.240 0.020 0.000 0.506 17 P HA 0.025 4.477 4.420 0.053 0.000 0.231 17 P C 1.074 178.420 177.300 0.076 0.000 1.168 17 P CA 1.248 64.373 63.100 0.042 0.000 0.779 17 P CB 0.139 31.843 31.700 0.007 0.000 0.844 18 E N -1.168 119.070 120.200 0.063 0.000 2.401 18 E HA -0.195 4.211 4.350 0.093 0.000 0.199 18 E C 2.098 178.760 176.600 0.103 0.000 1.023 18 E CA 2.381 58.829 56.400 0.080 0.000 0.859 18 E CB -1.282 28.448 29.700 0.050 0.000 0.780 18 E HN 0.566 8.913 8.360 0.043 0.039 0.523 19 S N 0.980 116.736 115.700 0.093 0.000 2.419 19 S HA -0.267 4.232 4.470 0.049 0.000 0.235 19 S C 0.652 175.311 174.600 0.098 0.000 1.019 19 S CA 2.353 60.599 58.200 0.076 0.000 0.982 19 S CB -0.507 62.729 63.200 0.060 0.000 0.789 19 S HN -0.651 7.647 8.310 0.081 0.060 0.490 20 F N 0.006 119.956 119.950 -0.000 0.000 2.494 20 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 20 F C -0.354 175.446 175.800 -0.000 0.000 1.106 20 F CA 2.119 60.119 58.000 -0.000 0.000 1.452 20 F CB 0.694 39.694 39.000 -0.000 0.000 1.085 20 F HN -0.621 7.725 8.300 0.290 0.128 0.569 21 I N 0.068 120.707 120.570 0.114 0.000 2.404 21 I HA 0.068 4.222 4.170 -0.026 0.000 0.293 21 I C -1.553 174.561 176.117 -0.004 0.000 0.992 21 I CA -0.995 60.333 61.300 0.047 0.000 1.149 21 I CB 2.177 40.247 38.000 0.117 0.000 1.315 21 I HN -0.206 7.897 8.210 0.147 0.196 0.446 22 V N 7.153 127.044 119.914 -0.038 0.000 2.370 22 V HA 0.164 4.271 4.120 -0.022 0.000 0.279 22 V C -0.337 175.748 176.094 -0.015 0.000 1.029 22 V CA -1.434 60.847 62.300 -0.032 0.000 0.870 22 V CB 0.824 32.615 31.823 -0.054 0.000 0.984 22 V HN 0.183 8.339 8.190 -0.058 0.000 0.451 23 V N 5.051 124.961 119.914 -0.006 0.000 2.529 23 V HA 0.121 4.242 4.120 0.002 0.000 0.292 23 V C 0.645 176.736 176.094 -0.006 0.000 1.028 23 V CA 0.136 62.435 62.300 -0.002 0.000 1.074 23 V CB 0.378 32.202 31.823 0.002 0.000 0.958 23 V HN 0.162 8.348 8.190 -0.005 0.000 0.481 24 E N 6.303 126.500 120.200 -0.004 0.000 2.676 24 E HA -0.035 4.309 4.350 -0.009 0.000 0.318 24 E C -0.238 176.360 176.600 -0.004 0.000 1.514 24 E CA -0.658 55.739 56.400 -0.006 0.000 1.667 24 E CB -1.876 27.821 29.700 -0.004 0.000 1.336 24 E HN 0.400 8.759 8.360 -0.001 0.000 0.492 25 E N 0.000 120.197 120.200 -0.004 0.000 0.000 25 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 25 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 25 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 25 E HN 0.000 8.277 8.360 -0.006 0.079 0.000