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 1g37_1_B DATA FIRST_RESID 356 DATA SEQUENCE FEAIPAEYL 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 356 F HA 0.000 nan 4.527 nan 0.000 0.279 356 F C 0.000 175.804 175.800 0.007 0.000 0.967 356 F CA 0.000 58.003 58.000 0.004 0.000 1.383 356 F CB 0.000 39.002 39.000 0.004 0.000 1.145 357 E N 3.573 123.858 120.200 0.141 0.000 2.360 357 E HA 0.106 nan 4.350 nan 0.000 0.269 357 E C -0.723 175.956 176.600 0.131 0.000 1.022 357 E CA -0.227 56.234 56.400 0.102 0.000 0.887 357 E CB 0.882 30.620 29.700 0.064 0.000 0.990 357 E HN 0.235 8.660 8.360 0.108 0.000 0.426 358 A N 5.114 127.991 122.820 0.095 0.000 2.546 358 A HA -0.104 nan 4.320 nan 0.000 0.243 358 A C -0.532 177.107 177.584 0.092 0.000 1.063 358 A CA 0.182 52.271 52.037 0.087 0.000 0.757 358 A CB 0.252 19.290 19.000 0.063 0.000 0.991 358 A HN 0.415 8.611 8.150 0.076 0.000 0.503 359 I N 1.012 121.643 120.570 0.101 0.000 2.797 359 I HA 0.249 nan 4.170 nan 0.000 0.310 359 I C -1.812 174.399 176.117 0.157 0.000 0.990 359 I CA -2.413 58.966 61.300 0.131 0.000 1.228 359 I CB -0.770 37.303 38.000 0.123 0.000 1.406 359 I HN -0.104 8.162 8.210 0.092 0.000 0.534 360 P HA -0.071 nan 4.420 nan 0.000 0.262 360 P C -0.107 177.207 177.300 0.023 0.000 1.182 360 P CA -0.271 62.896 63.100 0.111 0.000 0.761 360 P CB 0.580 32.361 31.700 0.133 0.000 0.795 361 A N 5.084 127.881 122.820 -0.038 0.000 2.032 361 A HA -0.208 nan 4.320 nan 0.000 0.221 361 A C 1.457 178.955 177.584 -0.143 0.000 1.165 361 A CA 2.241 54.245 52.037 -0.054 0.000 0.645 361 A CB -0.478 18.494 19.000 -0.046 0.000 0.807 361 A HN 0.297 8.431 8.150 -0.027 0.000 0.453 362 E N -1.796 118.202 120.200 -0.337 0.000 2.352 362 E HA -0.142 nan 4.350 nan 0.000 0.197 362 E C -1.163 175.035 176.600 -0.671 0.000 1.224 362 E CA 1.089 57.200 56.400 -0.481 0.000 1.118 362 E CB -2.054 27.320 29.700 -0.544 0.000 1.198 362 E HN 0.638 8.736 8.360 -0.351 0.051 0.454 363 Y N -4.556 115.741 120.300 -0.005 0.000 2.476 363 Y HA -0.029 nan 4.550 nan 0.000 0.281 363 Y C -0.594 175.299 175.900 -0.011 0.000 1.126 363 Y CA 0.104 58.199 58.100 -0.008 0.000 1.084 363 Y CB 2.026 40.480 38.460 -0.009 0.000 1.339 363 Y HN 0.012 8.107 8.280 -0.089 0.132 0.556 364 L N 0.000 121.295 121.223 0.120 0.000 2.949 364 L HA 0.000 nan 4.340 nan 0.000 0.249 364 L CA 0.000 54.879 54.840 0.065 0.000 0.813 364 L CB 0.000 42.091 42.059 0.053 0.000 0.961 364 L HN 0.000 8.286 8.230 0.094 0.000 0.502