============================================================================= 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 -7.039 -6.709 0.842 -99.200 -91.000 PHE 4 1.000 -1.065 1.019 3.900 -99.200 -91.000 PHE 6 1.000 2.246 3.408 5.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A5 TYR 1 HA -0.00 -0.03 0.13 -0.75 4.56 3.90 1xy4A5 TYR 1 HB2 -0.03 -0.04 -0.04 -0.04 3.06 2.91 1xy4A5 TYR 1 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 1xy4A5 TYR 1 HD2 -0.04 -0.01 -0.12 -0.04 7.15 6.94 1xy4A5 TYR 1 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1xy4A5 CYS 2 H 0.14 0.11 0.03 -0.55 8.50 8.24 1xy4A5 CYS 2 HA 0.09 0.04 0.56 -0.75 4.58 4.52 1xy4A5 CYS 2 HB2 0.03 0.03 0.19 -0.04 2.97 3.18 1xy4A5 CYS 2 HB3 0.06 -0.03 0.05 -0.04 2.97 3.00 1xy4A5 LYS 3 H 0.07 0.34 -0.12 -0.55 8.42 8.15 1xy4A5 LYS 3 HA -0.16 0.26 0.64 -0.75 4.32 4.32 1xy4A5 LYS 3 HB2 -0.37 0.05 -0.01 -0.04 1.87 1.49 1xy4A5 LYS 3 HB3 -0.71 -0.05 -0.15 -0.04 1.79 0.84 1xy4A5 LYS 3 HG2 -0.00 -0.02 -0.46 -0.04 1.46 0.93 1xy4A5 LYS 3 HG3 0.16 0.20 -0.16 -0.04 1.46 1.62 1xy4A5 LYS 3 HD2 -0.22 -0.04 -0.08 -0.04 1.69 1.31 1xy4A5 LYS 3 HD3 0.04 0.02 -0.09 -0.04 1.68 1.60 1xy4A5 LYS 3 HE2 -0.34 -0.04 -0.07 -0.04 2.99 2.50 1xy4A5 LYS 3 HE3 -0.09 -0.03 -0.05 -0.04 2.99 2.78 1xy4A5 PHE 5 H -0.32 0.01 -0.00 -0.55 8.34 7.48 1xy4A5 PHE 5 HA -0.05 -0.01 0.06 -0.75 4.62 3.87 1xy4A5 PHE 5 HB2 -0.50 -0.03 0.17 -0.04 3.15 2.74 1xy4A5 PHE 5 HB3 -0.19 -0.03 0.08 -0.04 3.06 2.88 1xy4A5 PHE 5 HD2 0.06 0.12 0.50 -0.04 7.28 7.91 1xy4A5 PHE 5 HE2 0.23 -0.08 -0.04 -0.04 7.38 7.45 1xy4A5 PHE 5 HZ 0.18 -0.00 -0.04 -0.04 7.32 7.43 1xy4A5 THR 8 H -0.13 0.16 -0.01 -0.55 8.28 7.76 1xy4A5 THR 8 HA -0.12 -0.07 0.20 -0.75 4.39 3.65 1xy4A5 THR 8 HB -0.27 -0.01 0.13 -0.04 4.32 4.12 1xy4A5 THR 8 HG23 -1.37 0.06 0.12 -0.04 1.22 -0.01 1xy4A5 PHE 9 H -0.68 0.04 0.10 -0.55 8.34 7.25 1xy4A5 PHE 9 HA -0.01 0.04 0.38 -0.75 4.62 4.28 1xy4A5 PHE 9 HB2 -0.10 0.09 0.02 -0.04 3.15 3.11 1xy4A5 PHE 9 HB3 -0.09 -0.01 0.12 -0.04 3.06 3.04 1xy4A5 PHE 9 HD2 -0.44 0.04 -0.15 -0.04 7.28 6.69 1xy4A5 PHE 9 HE2 -1.65 0.01 -0.00 -0.04 7.38 5.70 1xy4A5 PHE 9 HZ -0.39 0.00 0.01 -0.04 7.32 6.91 1xy4A5 LYS 10 H 0.20 0.11 0.18 -0.55 8.42 8.36 1xy4A5 LYS 10 HA 0.33 0.36 0.86 -0.75 4.32 5.11 1xy4A5 LYS 10 HB2 0.12 -0.03 0.09 -0.04 1.87 2.01 1xy4A5 LYS 10 HB3 0.13 -0.09 0.02 -0.04 1.79 1.81 1xy4A5 LYS 10 HG2 0.11 0.10 -0.35 -0.04 1.46 1.28 1xy4A5 LYS 10 HG3 0.08 -0.02 -0.03 -0.04 1.46 1.45 1xy4A5 LYS 10 HD2 0.07 -0.08 -0.08 -0.04 1.69 1.56 1xy4A5 LYS 10 HD3 0.08 0.09 -0.20 -0.04 1.68 1.61 1xy4A5 LYS 10 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1xy4A5 LYS 10 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 1xy4A5 SER 11 H 0.38 0.38 0.12 -0.55 8.46 8.80 1xy4A5 SER 11 HA 0.21 0.17 0.86 -0.75 4.49 4.97 1xy4A5 SER 11 HB2 0.63 -0.01 -0.05 -0.04 3.95 4.47 1xy4A5 SER 11 HB3 0.52 0.03 0.14 -0.04 3.93 4.58 1xy4A5 CYS 12 H 0.13 0.08 -0.26 -0.55 8.50 7.90 1xy4A5 CYS 12 HA 0.09 0.46 0.29 -0.75 4.58 4.67 1xy4A5 CYS 12 HB2 0.08 -0.10 0.05 -0.04 2.97 2.96 1xy4A5 CYS 12 HB3 0.07 0.03 0.02 -0.04 2.97 3.05