============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 12 0.840 60.250 96.150 32.107 -99.200 -91.000 TRP 15 1.040 53.600 92.044 38.508 -99.200 -91.000 TRP6 15 1.020 52.563 90.427 39.893 -99.200 -91.000 HIS 20 0.900 49.042 87.231 28.393 -99.200 -91.000 TYR 26 0.840 49.267 78.565 29.953 -99.200 -91.000 PHE 39 1.000 71.155 92.962 42.479 -99.200 -91.000 HIS 41 0.900 65.610 98.639 49.579 -99.200 -91.000 HIS 55 0.900 55.236 88.164 50.620 -99.200 -91.000 TRP 61 1.040 46.055 87.337 39.263 -99.200 -91.000 TRP6 61 1.020 45.371 88.662 37.433 -99.200 -91.000 TYR 72 0.840 56.673 77.089 45.472 -99.200 -91.000 PHE 79 1.000 69.043 70.541 42.714 -99.200 -91.000 PHE 81 1.000 63.582 78.429 46.803 -99.200 -91.000 PHE 86 1.000 61.949 72.564 38.776 -99.200 -91.000 PHE 89 1.000 53.458 75.353 39.883 -99.200 -91.000 HIS 96 0.900 66.429 81.036 34.880 -99.200 -91.000 PHE 97 1.000 60.326 86.042 32.210 -99.200 -91.000 TYR 105 0.840 74.687 94.599 40.180 -99.200 -91.000 TYR 115 0.840 74.859 88.305 42.234 -99.200 -91.000 HIS 118 0.900 78.029 81.026 42.051 -99.200 -91.000 PHE 129 1.000 72.972 68.541 36.894 -99.200 -91.000 PHE 134 1.000 64.041 66.851 41.876 -99.200 -91.000 HIS 139 0.900 59.057 74.506 25.980 -99.200 -91.000 TYR 149 0.840 72.060 85.794 17.807 -99.200 -91.000 TYR 160 0.840 70.452 75.943 16.178 -99.200 -91.000 HIS 165 0.900 85.998 76.481 6.386 -99.200 -91.000 TYR 174 0.840 75.118 84.262 13.647 -99.200 -91.000 PHE 181 1.000 83.536 90.612 32.733 -99.200 -91.000 TYR 182 0.840 72.714 90.366 30.504 -99.200 -91.000 HIS 183 0.900 74.754 92.163 26.713 -99.200 -91.000 HIS 188 0.900 79.983 82.224 29.623 -99.200 -91.000 HIS 191 0.900 78.226 78.362 23.636 -99.200 -91.000 PHE 195 1.000 76.503 68.124 27.812 -99.200 -91.000 TRP 200 1.040 71.586 65.090 30.890 -99.200 -91.000 TRP6 200 1.020 71.545 66.898 32.420 -99.200 -91.000 TYR 213 0.840 58.726 99.396 22.666 -99.200 -91.000 HIS 223 0.900 44.162 97.821 43.200 -99.200 -91.000 TYR 232 0.840 64.308 107.125 37.136 -99.200 -91.000 PHE 236 1.000 69.557 96.360 37.655 -99.200 -91.000 PHE 243 1.000 67.543 107.943 24.366 -99.200 -91.000 HIS 251 0.900 69.662 114.522 31.590 -99.200 -91.000 TYR 256 0.840 74.832 105.717 27.315 -99.200 -91.000 TYR 265 0.840 65.439 99.305 20.950 -99.200 -91.000 PHE 288 1.000 69.476 75.940 22.697 -99.200 -91.000 PHE 291 1.000 60.776 80.109 18.961 -99.200 -91.000 PHE 294 1.000 64.664 91.668 16.255 -99.200 -91.000 PHE 298 1.000 62.428 101.465 16.195 -99.200 -91.000 HIS 333 0.900 75.777 97.855 14.964 -99.200 -91.000 TYR 334 0.840 74.543 94.028 7.492 -99.200 -91.000 TYR 335 0.840 71.585 94.145 15.123 -99.200 -91.000 HIS 339 0.900 62.045 90.612 13.112 -99.200 -91.000 HIS 350 0.900 50.400 94.655 21.132 -99.200 -91.000 TYR 351 0.840 55.002 95.585 13.588 -99.200 -91.000 PHE 363 1.000 53.184 105.175 34.097 -99.200 -91.000 PHE 367 1.000 53.289 107.573 38.479 -99.200 -91.000 TRP 382 1.040 81.275 97.616 28.800 -99.200 -91.000 TRP6 382 1.020 79.352 98.409 29.951 -99.200 -91.000