============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 1 0.840 -6.469 -7.760 2.316 -99.200 -91.000 PHE 4 1.000 -1.064 1.918 3.562 -99.200 -91.000 PHE 6 1.000 3.442 0.052 6.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A10 TYR 1 HA -0.03 -0.04 0.15 -0.75 4.56 3.89 1xy4A10 TYR 1 HB2 -0.05 -0.06 -0.01 -0.04 3.06 2.90 1xy4A10 TYR 1 HB3 -0.03 -0.01 0.06 -0.04 2.98 2.96 1xy4A10 TYR 1 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.03 1xy4A10 TYR 1 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1xy4A10 CYS 2 H 0.12 0.22 0.05 -0.55 8.50 8.34 1xy4A10 CYS 2 HA -0.00 0.04 0.69 -0.75 4.58 4.56 1xy4A10 CYS 2 HB2 0.01 -0.01 -0.05 -0.04 2.97 2.88 1xy4A10 CYS 2 HB3 -0.01 -0.00 -0.04 -0.04 2.97 2.87 1xy4A10 LYS 3 H -0.04 0.08 -0.24 -0.55 8.42 7.66 1xy4A10 LYS 3 HA -0.16 0.31 0.81 -0.75 4.32 4.52 1xy4A10 LYS 3 HB2 -0.35 0.03 -0.03 -0.04 1.87 1.47 1xy4A10 LYS 3 HB3 -0.58 -0.00 -0.11 -0.04 1.79 1.05 1xy4A10 LYS 3 HG2 -0.04 0.01 -0.67 -0.04 1.46 0.72 1xy4A10 LYS 3 HG3 0.05 0.21 -0.19 -0.04 1.46 1.49 1xy4A10 LYS 3 HD2 -0.23 -0.03 -0.07 -0.04 1.69 1.32 1xy4A10 LYS 3 HD3 -0.15 0.01 -0.09 -0.04 1.68 1.41 1xy4A10 LYS 3 HE2 -0.06 0.04 -0.05 -0.04 2.99 2.89 1xy4A10 LYS 3 HE3 -0.14 0.01 -0.05 -0.04 2.99 2.76 1xy4A10 PHE 5 H -0.28 -0.01 -0.02 -0.55 8.34 7.48 1xy4A10 PHE 5 HA 0.03 -0.01 0.05 -0.75 4.62 3.94 1xy4A10 PHE 5 HB2 0.07 -0.04 0.10 -0.04 3.15 3.25 1xy4A10 PHE 5 HB3 0.06 -0.02 0.05 -0.04 3.06 3.10 1xy4A10 PHE 5 HD2 0.04 0.15 0.38 -0.04 7.28 7.81 1xy4A10 PHE 5 HE2 0.01 -0.05 -0.22 -0.04 7.38 7.09 1xy4A10 PHE 5 HZ 0.21 0.00 -0.11 -0.04 7.32 7.38 1xy4A10 THR 8 H 0.14 0.18 0.02 -0.55 8.28 8.07 1xy4A10 THR 8 HA 0.06 -0.07 0.21 -0.75 4.39 3.83 1xy4A10 THR 8 HB 0.06 -0.01 0.13 -0.04 4.32 4.46 1xy4A10 THR 8 HG23 0.07 0.04 0.10 -0.04 1.22 1.39 1xy4A10 PHE 9 H 0.10 0.02 0.10 -0.55 8.34 8.02 1xy4A10 PHE 9 HA -0.03 0.02 0.31 -0.75 4.62 4.17 1xy4A10 PHE 9 HB2 -0.17 -0.02 0.15 -0.04 3.15 3.07 1xy4A10 PHE 9 HB3 -0.46 -0.03 0.04 -0.04 3.06 2.57 1xy4A10 PHE 9 HD2 -0.43 -0.05 -0.03 -0.04 7.28 6.73 1xy4A10 PHE 9 HE2 0.02 -0.08 0.03 -0.04 7.38 7.31 1xy4A10 PHE 9 HZ 0.02 -0.09 0.10 -0.04 7.32 7.31 1xy4A10 LYS 10 H -1.50 0.13 0.21 -0.55 8.42 6.71 1xy4A10 LYS 10 HA -0.07 0.39 0.88 -0.75 4.32 4.77 1xy4A10 LYS 10 HB2 -0.28 -0.03 0.07 -0.04 1.87 1.59 1xy4A10 LYS 10 HB3 -0.20 -0.13 0.03 -0.04 1.79 1.45 1xy4A10 LYS 10 HG2 -0.06 -0.07 -0.04 -0.04 1.46 1.25 1xy4A10 LYS 10 HG3 -0.03 0.22 -0.16 -0.04 1.46 1.45 1xy4A10 LYS 10 HD2 -0.02 0.22 -0.18 -0.04 1.69 1.67 1xy4A10 LYS 10 HD3 -0.07 -0.08 -0.07 -0.04 1.68 1.42 1xy4A10 LYS 10 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1xy4A10 LYS 10 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1xy4A10 SER 11 H -0.03 0.12 0.11 -0.55 8.46 8.11 1xy4A10 SER 11 HA -0.01 0.14 0.71 -0.75 4.49 4.57 1xy4A10 SER 11 HB2 0.64 0.02 -0.11 -0.04 3.95 4.46 1xy4A10 SER 11 HB3 0.20 -0.00 0.05 -0.04 3.93 4.14 1xy4A10 CYS 12 H -0.08 0.09 -0.07 -0.55 8.50 7.90 1xy4A10 CYS 12 HA -0.03 0.16 0.31 -0.75 4.58 4.26 1xy4A10 CYS 12 HB2 -0.06 -0.04 0.12 -0.04 2.97 2.96 1xy4A10 CYS 12 HB3 -0.06 0.37 0.26 -0.04 2.97 3.49