============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 8 1.040 33.368 15.327 -9.136 -99.200 -91.000 TRP6 8 1.020 33.271 14.264 -7.027 -99.200 -91.000 HIS 13 0.900 38.326 27.059 -3.109 -99.200 -91.000 TRP 15 1.040 39.419 17.066 1.498 -99.200 -91.000 TRP6 15 1.020 37.967 16.287 3.194 -99.200 -91.000 HIS 25 0.900 39.359 21.485 9.247 -99.200 -91.000 PHE 30 1.000 35.559 10.666 14.055 -99.200 -91.000 PHE 34 1.000 32.408 9.937 18.772 -99.200 -91.000 HIS 37 0.900 22.887 12.047 15.092 -99.200 -91.000 PHE 44 1.000 34.104 5.195 16.599 -99.200 -91.000 PHE 47 1.000 38.534 6.441 20.029 -99.200 -91.000 HIS 49 0.900 37.476 5.425 27.242 -99.200 -91.000 HIS 65 0.900 38.974 6.123 13.941 -99.200 -91.000 HIS 82 0.900 36.303 8.216 -12.812 -99.200 -91.000 HIS 83 0.900 33.629 6.679 -5.218 -99.200 -91.000 HIS 94 0.900 34.242 1.461 7.986 -99.200 -91.000 HIS 98 0.900 35.683 -1.262 11.843 -99.200 -91.000 TYR 104 0.840 24.929 4.176 14.009 -99.200 -91.000 PHE 107 1.000 22.309 9.439 12.727 -99.200 -91.000 HIS 114 0.900 27.195 22.006 13.085 -99.200 -91.000 HIS 117 0.900 26.771 27.068 7.593 -99.200 -91.000 HIS 120 0.900 37.232 25.749 6.218 -99.200 -91.000 PHE 124 1.000 29.957 23.451 3.156 -99.200 -91.000 PHE 139 1.000 31.529 7.345 1.766 -99.200 -91.000 TYR 147 0.840 27.880 -1.044 4.465 -99.200 -91.000 TYR 152 0.840 25.996 -4.145 7.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================