============================================================================= 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 1.238 -9.894 1.551 -99.200 -91.000 PHE 4 1.000 1.175 1.077 5.470 -99.200 -91.000 PHE 7 1.000 -6.176 2.161 3.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A10 TYR 1 HA 0.00 -0.23 0.17 -0.75 4.56 3.75 1xy6A10 TYR 1 HB3 -0.00 0.00 0.03 -0.04 2.98 2.97 1xy6A10 TYR 1 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 1xy6A10 TYR 1 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1xy6A10 TYR 1 HB2 -0.00 -0.05 -0.07 -0.04 3.06 2.90 1xy6A10 CYS 2 H 0.03 -0.26 0.07 -0.55 8.50 7.79 1xy6A10 CYS 2 HA -0.11 0.24 0.81 -0.75 4.58 4.77 1xy6A10 CYS 2 HB3 -0.03 0.07 0.07 -0.04 2.97 3.04 1xy6A10 CYS 2 HB2 0.01 -0.06 -0.00 -0.04 2.97 2.88 1xy6A10 LYS 3 H 0.00 -0.29 0.10 -0.55 8.42 7.68 1xy6A10 LYS 3 HA -0.11 -0.25 0.35 -0.75 4.32 3.56 1xy6A10 LYS 3 HB3 -0.67 -0.10 0.12 -0.04 1.79 1.10 1xy6A10 LYS 3 HG3 -0.02 0.13 -0.18 -0.04 1.46 1.35 1xy6A10 LYS 3 HD3 -0.07 -0.07 0.05 -0.04 1.68 1.54 1xy6A10 LYS 3 HE3 0.01 -0.27 0.07 -0.04 2.99 2.76 1xy6A10 LYS 3 HB2 -0.22 0.35 0.25 -0.04 1.87 2.21 1xy6A10 LYS 3 HG2 0.03 -0.21 -0.69 -0.04 1.46 0.55 1xy6A10 LYS 3 HD2 -0.04 0.12 -0.04 -0.04 1.69 1.69 1xy6A10 LYS 3 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 1xy6A10 PHE 4 H -0.33 -0.07 -0.06 -0.55 8.34 7.33 1xy6A10 PHE 4 HA 0.01 -0.08 0.30 -0.75 4.62 4.10 1xy6A10 PHE 4 HB3 0.02 0.01 0.06 -0.04 3.06 3.11 1xy6A10 PHE 4 HD2 0.04 0.16 -0.11 -0.04 7.28 7.32 1xy6A10 PHE 4 HE2 0.07 0.04 -0.00 -0.04 7.38 7.45 1xy6A10 PHE 4 HZ 0.06 0.02 -0.00 -0.04 7.32 7.36 1xy6A10 PHE 4 HB2 0.02 0.34 0.25 -0.04 3.15 3.72 1xy6A10 GLU 5 H 0.03 0.09 0.08 -0.55 8.60 8.25 1xy6A10 GLU 5 HA 0.05 0.38 0.77 -0.75 4.29 4.73 1xy6A10 GLU 5 HB2 0.01 0.27 -0.03 -0.04 2.09 2.30 1xy6A10 GLU 5 HB3 0.01 -0.34 -0.26 -0.04 1.99 1.36 1xy6A10 GLU 5 HG2 -0.02 -0.08 -1.08 -0.04 2.34 1.12 1xy6A10 GLU 5 HG3 -0.01 0.05 -0.05 -0.04 2.34 2.29 1xy6A10 THR 8 H -0.13 0.27 0.15 -0.55 8.28 8.03 1xy6A10 THR 8 HA -0.11 -0.05 0.24 -0.75 4.39 3.72 1xy6A10 THR 8 HB -0.31 0.04 0.06 -0.04 4.32 4.06 1xy6A10 THR 8 HG23 -1.66 -0.01 -0.16 -0.04 1.22 -0.65 1xy6A10 PHE 9 H -0.31 0.21 0.12 -0.55 8.34 7.81 1xy6A10 PHE 9 HA -0.26 -0.32 0.45 -0.75 4.62 3.73 1xy6A10 PHE 9 HB3 -0.32 0.05 0.18 -0.04 3.06 2.94 1xy6A10 PHE 9 HD2 -0.11 0.01 0.12 -0.04 7.28 7.26 1xy6A10 PHE 9 HE2 -0.02 0.04 0.03 -0.04 7.38 7.39 1xy6A10 PHE 9 HZ -0.01 0.04 0.02 -0.04 7.32 7.32 1xy6A10 PHE 9 HB2 -0.14 0.04 0.12 -0.04 3.15 3.13 1xy6A10 LYS 10 H -0.04 -0.07 0.08 -0.55 8.42 7.83 1xy6A10 LYS 10 HA 0.01 0.22 0.82 -0.75 4.32 4.62 1xy6A10 LYS 10 HB2 -0.06 0.02 0.02 -0.04 1.87 1.81 1xy6A10 LYS 10 HB3 -0.03 0.04 0.12 -0.04 1.79 1.88 1xy6A10 LYS 10 HG2 -0.04 0.00 0.02 -0.04 1.46 1.40 1xy6A10 LYS 10 HG3 -0.14 0.10 -0.29 -0.04 1.46 1.09 1xy6A10 LYS 10 HD2 -0.08 0.00 -0.04 -0.04 1.69 1.54 1xy6A10 LYS 10 HD3 -0.12 -0.05 -0.06 -0.04 1.68 1.41 1xy6A10 LYS 10 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1xy6A10 LYS 10 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1xy6A10 SER 11 H 0.04 0.14 -0.11 -0.55 8.46 7.99 1xy6A10 SER 11 HA 0.04 -0.03 0.34 -0.75 4.49 4.08 1xy6A10 SER 11 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 1xy6A10 SER 11 HB2 0.03 0.08 0.13 -0.04 3.95 4.14 1xy6A10 CYS 12 H 0.01 -0.26 -0.15 -0.55 8.50 7.55 1xy6A10 CYS 12 HA 0.01 0.02 0.03 -0.75 4.58 3.88 1xy6A10 CYS 12 HB3 0.00 0.16 0.18 -0.04 2.97 3.27 1xy6A10 CYS 12 HB2 0.00 -0.03 -0.47 -0.04 2.97 2.43