============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 5 0.840 229.516 95.919 39.009 -99.200 -91.000 PHE 18 1.000 236.537 88.431 52.423 -99.200 -91.000 HIS 20 0.900 230.139 98.588 52.444 -99.200 -91.000 HIS 27 0.900 225.560 89.649 47.907 -99.200 -91.000 PHE 28 1.000 233.925 89.789 47.320 -99.200 -91.000 TRP 47 1.040 239.962 89.595 33.709 -99.200 -91.000 TRP6 47 1.020 241.047 90.834 32.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl3R1 ARG 4 HA 0.07 -0.04 0.18 -0.75 4.34 3.79 1yl3R1 ARG 4 HB2 0.07 -0.10 0.06 -0.04 1.90 1.89 1yl3R1 ARG 4 HB3 0.16 0.22 0.17 -0.04 1.80 2.31 1yl3R1 ARG 4 HG2 0.44 -0.05 0.07 -0.04 1.67 2.08 1yl3R1 ARG 4 HG3 0.13 0.02 0.04 -0.04 1.67 1.82 1yl3R1 ARG 4 HD2 -0.44 -0.05 -0.01 -0.04 3.22 2.68 1yl3R1 ARG 4 HD3 -0.10 -0.01 0.00 -0.04 3.22 3.08 1yl3R1 GLU 5 H 0.11 0.60 0.05 -0.55 8.60 8.81 1yl3R1 GLU 5 HA 0.06 0.05 0.25 -0.75 4.29 3.89 1yl3R1 GLU 5 HB2 0.15 0.12 -0.38 -0.04 2.09 1.94 1yl3R1 GLU 5 HB3 0.08 0.20 -0.04 -0.04 1.99 2.19 1yl3R1 GLU 5 HG2 0.04 -0.03 0.15 -0.04 2.34 2.46 1yl3R1 GLU 5 HG3 0.07 0.26 -0.38 -0.04 2.34 2.25 1yl3R1 CYS 6 H 0.10 0.75 -0.10 -0.55 8.50 8.70 1yl3R1 CYS 6 HA 0.17 0.02 0.17 -0.75 4.58 4.18 1yl3R1 CYS 6 HB2 0.13 0.07 0.11 -0.04 2.97 3.24 1yl3R1 CYS 6 HB3 0.17 -0.16 0.30 -0.04 2.97 3.24 1yl3R1 ASP 7 H 0.20 0.34 0.37 -0.55 8.40 8.76 1yl3R1 ASP 7 HA 0.18 -0.04 0.37 -0.75 4.63 4.39 1yl3R1 ASP 7 HB2 0.18 -0.17 0.27 -0.04 2.71 2.95 1yl3R1 ASP 7 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 1yl3R1 TYR 8 H 0.31 0.30 -0.28 -0.55 8.29 8.07 1yl3R1 TYR 8 HA 0.08 0.20 0.41 -0.75 4.56 4.50 1yl3R1 TYR 8 HB2 0.10 0.04 0.02 -0.04 3.06 3.18 1yl3R1 TYR 8 HB3 0.09 -0.13 -0.02 -0.04 2.98 2.88 1yl3R1 TYR 8 HD2 0.06 0.04 -0.09 -0.04 7.15 7.12 1yl3R1 TYR 8 HE2 0.04 0.02 -0.11 -0.04 6.85 6.75 1yl3R1 CYS 9 H 0.31 0.17 0.07 -0.55 8.50 8.49 1yl3R1 CYS 9 HA 0.14 -0.13 0.36 -0.75 4.58 4.20 1yl3R1 CYS 9 HB2 0.19 0.04 0.24 -0.04 2.97 3.40 1yl3R1 CYS 9 HB3 0.22 0.17 0.32 -0.04 2.97 3.64 1yl3R1 GLY 10 H 0.07 -0.09 -0.10 -0.55 8.43 7.76 1yl3R1 GLY 10 HA2 0.03 0.28 0.53 -0.51 4.01 4.35 1yl3R1 GLY 10 HA3 0.02 -0.32 0.52 -0.51 4.01 3.72 1yl3R1 THR 11 H 0.08 -0.24 -0.79 -0.55 8.28 6.78 1yl3R1 THR 11 HA 0.04 0.19 0.79 -0.75 4.39 4.65 1yl3R1 THR 11 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 1yl3R1 THR 11 HG23 0.04 -0.05 0.17 -0.04 1.22 1.34 1yl3R1 ASP 12 H 0.03 0.16 0.24 -0.55 8.40 8.28 1yl3R1 ASP 12 HA 0.04 0.14 0.55 -0.75 4.63 4.61 1yl3R1 ASP 12 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 1yl3R1 ASP 12 HB3 0.02 0.08 0.06 -0.04 2.70 2.82 1yl3R1 ILE 13 H 0.02 0.31 0.09 -0.55 8.25 8.12 1yl3R1 ILE 13 HA 0.00 -0.01 0.09 -0.75 4.18 3.50 1yl3R1 ILE 13 HB -0.02 0.17 -0.03 -0.04 1.89 1.97 1yl3R1 ILE 13 HG12 0.00 1.76 1.24 -0.04 1.49 4.45 1yl3R1 ILE 13 HG13 -0.02 -0.25 -0.12 -0.04 1.21 0.78 1yl3R1 ILE 13 HG23 -0.01 -0.05 0.12 -0.04 0.93 0.95 1yl3R1 ILE 13 HD13 -0.00 -0.05 0.14 -0.04 0.88 0.92 1yl3R1 GLU 14 H -0.01 0.07 0.13 -0.55 8.60 8.24 1yl3R1 GLU 14 HA -0.01 0.05 0.51 -0.75 4.29 4.10 1yl3R1 GLU 14 HB2 -0.02 0.04 -0.12 -0.04 2.09 1.95 1yl3R1 GLU 14 HB3 -0.02 0.04 0.04 -0.04 1.99 2.02 1yl3R1 GLU 14 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 1yl3R1 GLU 14 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1yl3R1 PRO 15 HA -0.00 0.09 0.28 -0.51 4.44 4.29 1yl3R1 PRO 15 HB2 -0.01 0.12 0.19 -0.04 2.28 2.54 1yl3R1 PRO 15 HB3 -0.00 0.01 0.16 -0.04 2.02 2.14 1yl3R1 PRO 15 HG2 -0.01 0.14 -0.26 -0.04 2.03 1.86 1yl3R1 PRO 15 HG3 -0.00 0.09 -0.00 -0.04 2.03 2.07 1yl3R1 PRO 15 HD2 -0.01 0.09 0.07 -0.04 3.68 3.80 1yl3R1 PRO 15 HD3 -0.00 0.17 0.17 -0.04 3.65 3.95 1yl3R1 GLY 16 H -0.00 0.21 0.06 -0.55 8.43 8.15 1yl3R1 GLY 16 HA2 -0.00 0.20 0.75 -0.51 4.01 4.45 1yl3R1 GLY 16 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 1yl3R1 THR 17 H -0.01 -0.18 -0.75 -0.55 8.28 6.80 1yl3R1 THR 17 HA -0.01 0.10 0.67 -0.75 4.39 4.40 1yl3R1 THR 17 HB -0.01 0.30 0.03 -0.04 4.32 4.61 1yl3R1 THR 17 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.15 1yl3R1 GLY 18 H -0.01 0.48 0.41 -0.55 8.43 8.77 1yl3R1 GLY 18 HA2 -0.00 0.17 0.56 -0.51 4.01 4.22 1yl3R1 GLY 18 HA3 0.00 -0.03 0.41 -0.51 4.01 3.88 1yl3R1 THR 19 H 0.02 0.68 0.42 -0.55 8.28 8.85 1yl3R1 THR 19 HA -0.00 0.13 0.43 -0.75 4.39 4.19 1yl3R1 THR 19 HB -0.02 0.12 -0.21 -0.04 4.32 4.17 1yl3R1 THR 19 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.93 1yl3R1 MET 20 H 0.02 0.18 0.15 -0.55 8.47 8.28 1yl3R1 MET 20 HA 0.06 -0.02 1.39 -0.75 4.52 5.20 1yl3R1 MET 20 HB2 0.06 0.03 -0.04 -0.04 2.15 2.15 1yl3R1 MET 20 HB3 0.04 -0.05 0.04 -0.04 2.03 2.02 1yl3R1 MET 20 HG2 0.01 -0.08 0.08 -0.04 2.63 2.60 1yl3R1 MET 20 HG3 0.01 0.02 0.01 -0.04 2.56 2.56 1yl3R1 MET 20 HE3 -0.02 0.04 -0.08 -0.04 2.10 2.00 1yl3R1 PHE 21 H -0.03 0.45 0.36 -0.55 8.34 8.57 1yl3R1 PHE 21 HA 0.03 0.12 0.76 -0.75 4.62 4.77 1yl3R1 PHE 21 HB2 0.29 0.01 0.08 -0.04 3.15 3.49 1yl3R1 PHE 21 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 1yl3R1 PHE 21 HD2 0.29 0.03 -0.04 -0.04 7.28 7.52 1yl3R1 PHE 21 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.34 1yl3R1 PHE 21 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 1yl3R1 VAL 22 H 0.00 0.16 0.16 -0.55 8.24 8.01 1yl3R1 VAL 22 HA -0.08 0.10 0.94 -0.75 4.13 4.34 1yl3R1 VAL 22 HB -0.09 0.08 0.04 -0.04 2.12 2.11 1yl3R1 VAL 22 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 1yl3R1 VAL 22 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1yl3R1 HIS 23 H -0.23 0.50 0.33 -0.55 8.41 8.47 1yl3R1 HIS 23 HA -0.06 0.08 0.83 -0.75 4.63 4.73 1yl3R1 HIS 23 HB2 -0.05 -0.04 0.06 -0.04 3.26 3.19 1yl3R1 HIS 23 HB3 -0.06 -0.05 -0.26 -0.04 3.20 2.79 1yl3R1 HIS 23 HD2 -0.08 0.01 -0.34 -0.04 6.97 6.52 1yl3R1 HIS 23 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.61 1yl3R1 LYS 24 H 0.12 0.11 0.14 -0.55 8.42 8.23 1yl3R1 LYS 24 HA 0.02 -0.03 0.32 -0.75 4.32 3.87 1yl3R1 LYS 24 HB2 0.04 0.02 0.16 -0.04 1.87 2.05 1yl3R1 LYS 24 HB3 0.06 0.06 -0.02 -0.04 1.79 1.86 1yl3R1 LYS 24 HG2 0.02 -0.08 0.11 -0.04 1.46 1.46 1yl3R1 LYS 24 HG3 0.01 0.00 0.08 -0.04 1.46 1.52 1yl3R1 LYS 24 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1yl3R1 LYS 24 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1yl3R1 LYS 24 HE2 0.00 -0.01 0.03 -0.04 2.99 2.96 1yl3R1 LYS 24 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 1yl3R1 ASP 25 H 0.02 0.04 0.19 -0.55 8.40 8.10 1yl3R1 ASP 25 HA 0.02 -0.01 0.29 -0.75 4.63 4.17 1yl3R1 ASP 25 HB2 0.22 0.36 0.25 -0.04 2.71 3.50 1yl3R1 ASP 25 HB3 0.07 0.00 0.16 -0.04 2.70 2.90 1yl3R1 GLY 26 H -0.04 -0.07 0.06 -0.55 8.43 7.83 1yl3R1 GLY 26 HA2 -0.10 -0.01 0.32 -0.51 4.01 3.71 1yl3R1 GLY 26 HA3 -0.06 -0.00 0.38 -0.51 4.01 3.82 1yl3R1 ALA 27 H -0.46 0.63 -0.20 -0.55 8.40 7.84 1yl3R1 ALA 27 HA -0.24 0.04 0.41 -0.75 4.34 3.80 1yl3R1 ALA 27 HB3 -0.04 0.06 0.03 -0.04 1.41 1.41 1yl3R1 THR 28 H -0.22 0.14 0.12 -0.55 8.28 7.77 1yl3R1 THR 28 HA -0.30 0.26 1.68 -0.75 4.39 5.27 1yl3R1 THR 28 HB -0.22 -0.05 0.07 -0.04 4.32 4.07 1yl3R1 THR 28 HG23 -0.22 0.03 -0.22 -0.04 1.22 0.78 1yl3R1 THR 29 H -0.21 0.31 0.22 -0.55 8.28 8.04 1yl3R1 THR 29 HA -0.33 0.08 0.66 -0.75 4.39 4.04 1yl3R1 THR 29 HB -0.92 -0.10 0.02 -0.04 4.32 3.28 1yl3R1 THR 29 HG23 0.10 0.01 -0.12 -0.04 1.22 1.17 1yl3R1 HIS 30 H -0.22 0.10 0.01 -0.55 8.41 7.75 1yl3R1 HIS 30 HA -0.14 0.00 0.45 -0.75 4.63 4.19 1yl3R1 HIS 30 HB2 -0.03 -0.07 0.17 -0.04 3.26 3.28 1yl3R1 HIS 30 HB3 0.01 0.06 -0.02 -0.04 3.20 3.21 1yl3R1 HIS 30 HD2 -0.07 -0.02 -0.04 -0.04 6.97 6.80 1yl3R1 HIS 30 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 1yl3R1 PHE 31 H 0.10 0.15 0.42 -0.55 8.34 8.46 1yl3R1 PHE 31 HA 0.05 0.17 1.33 -0.75 4.62 5.42 1yl3R1 PHE 31 HB2 -0.04 -0.07 0.08 -0.04 3.15 3.09 1yl3R1 PHE 31 HB3 -0.09 -0.03 -0.17 -0.04 3.06 2.72 1yl3R1 PHE 31 HD2 0.18 0.11 0.01 -0.04 7.28 7.53 1yl3R1 PHE 31 HE2 0.22 -0.00 -0.07 -0.04 7.38 7.49 1yl3R1 PHE 31 HZ 0.12 0.00 -0.09 -0.04 7.32 7.31 1yl3R1 CYS 32 H 0.12 0.06 0.12 -0.55 8.50 8.25 1yl3R1 CYS 32 HA 0.03 0.29 0.78 -0.75 4.58 4.93 1yl3R1 CYS 32 HB2 -0.02 -0.38 0.08 -0.04 2.97 2.62 1yl3R1 CYS 32 HB3 0.06 0.16 -0.04 -0.04 2.97 3.11 1yl3R1 SER 33 H -0.07 0.08 0.04 -0.55 8.46 7.97 1yl3R1 SER 33 HA -0.06 0.16 0.65 -0.75 4.49 4.49 1yl3R1 SER 33 HB2 -0.01 0.36 -0.00 -0.04 3.95 4.25 1yl3R1 SER 33 HB3 -0.02 -0.15 0.08 -0.04 3.93 3.80 1yl3R1 SER 34 H -0.05 0.23 0.13 -0.55 8.46 8.22 1yl3R1 SER 34 HA -0.08 0.08 0.29 -0.75 4.49 4.02 1yl3R1 SER 34 HB2 -0.03 0.06 0.14 -0.04 3.95 4.07 1yl3R1 SER 34 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 1yl3R1 LYS 35 H -0.03 0.11 -0.11 -0.55 8.42 7.84 1yl3R1 LYS 35 HA -0.05 0.10 0.37 -0.75 4.32 3.99 1yl3R1 LYS 35 HB2 -0.00 -0.10 0.06 -0.04 1.87 1.79 1yl3R1 LYS 35 HB3 -0.05 0.09 0.06 -0.04 1.79 1.84 1yl3R1 LYS 35 HG2 -0.00 0.03 0.08 -0.04 1.46 1.52 1yl3R1 LYS 35 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 1yl3R1 LYS 35 HD2 0.07 0.05 0.03 -0.04 1.69 1.80 1yl3R1 LYS 35 HD3 0.12 -0.01 0.02 -0.04 1.68 1.78 1yl3R1 LYS 35 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1yl3R1 LYS 35 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1yl3R1 CYS 36 H -0.04 0.03 -0.22 -0.55 8.50 7.72 1yl3R1 CYS 36 HA -0.02 -0.04 0.32 -0.75 4.58 4.08 1yl3R1 CYS 36 HB2 -0.01 -0.06 0.15 -0.04 2.97 3.01 1yl3R1 CYS 36 HB3 -0.02 -0.11 0.14 -0.04 2.97 2.94 1yl3R1 GLU 37 H -0.20 0.42 -0.17 -0.55 8.60 8.10 1yl3R1 GLU 37 HA -0.28 -0.05 0.16 -0.75 4.29 3.37 1yl3R1 GLU 37 HB2 -0.15 -0.06 -0.01 -0.04 2.09 1.83 1yl3R1 GLU 37 HB3 -0.07 0.30 0.30 -0.04 1.99 2.49 1yl3R1 GLU 37 HG2 0.03 0.06 -0.14 -0.04 2.34 2.25 1yl3R1 GLU 37 HG3 0.14 -0.01 -0.11 -0.04 2.34 2.32 1yl3R1 ASN 38 H -0.03 0.35 0.12 -0.55 8.53 8.43 1yl3R1 ASN 38 HA 0.01 -0.02 0.17 -0.75 4.76 4.18 1yl3R1 ASN 38 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.86 1yl3R1 ASN 38 HB3 -0.00 -0.04 0.12 -0.04 2.79 2.82 1yl3R1 ASN 38 HD21 -0.04 -0.11 -0.05 -0.04 7.03 6.80 1yl3R1 ASN 38 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.63 1yl3R1 ASN 39 H -0.04 0.54 -0.12 -0.55 8.53 8.36 1yl3R1 ASN 39 HA -0.02 -0.02 0.18 -0.75 4.76 4.14 1yl3R1 ASN 39 HB2 -0.04 0.08 0.20 -0.04 2.88 3.08 1yl3R1 ASN 39 HB3 -0.04 -0.06 0.08 -0.04 2.79 2.73 1yl3R1 ASN 39 HD21 -0.15 -0.04 0.01 -0.04 7.03 6.81 1yl3R1 ASN 39 HD22 -0.14 -0.08 -0.01 -0.04 7.74 7.47 1yl3R1 ALA 40 H 0.01 0.61 0.01 -0.55 8.40 8.48 1yl3R1 ALA 40 HA 0.06 -0.08 0.12 -0.75 4.34 3.68 1yl3R1 ALA 40 HB3 0.13 -0.04 0.04 -0.04 1.41 1.50 1yl3R1 ASP 41 H 0.08 0.46 -0.04 -0.55 8.40 8.35 1yl3R1 ASP 41 HA 0.08 -0.05 0.17 -0.75 4.63 4.08 1yl3R1 ASP 41 HB2 0.06 -0.00 -0.03 -0.04 2.71 2.69 1yl3R1 ASP 41 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.61 1yl3R1 LEU 42 H 0.02 0.55 -0.47 -0.55 8.37 7.92 1yl3R1 LEU 42 HA -0.00 -0.00 0.64 -0.75 4.35 4.24 1yl3R1 LEU 42 HB2 -0.00 0.27 0.19 -0.04 1.64 2.06 1yl3R1 LEU 42 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.56 1yl3R1 LEU 42 HG -0.01 -0.07 0.01 -0.04 1.64 1.53 1yl3R1 LEU 42 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1yl3R1 LEU 42 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1yl3R1 ARG 44 H 0.00 0.33 0.11 -0.55 8.46 8.35 1yl3R1 ARG 44 HA -0.01 0.36 1.41 -0.75 4.34 5.35 1yl3R1 ARG 44 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.89 1yl3R1 ARG 44 HB3 -0.01 0.01 -0.15 -0.04 1.80 1.62 1yl3R1 ARG 44 HG2 -0.01 0.10 0.10 -0.04 1.67 1.82 1yl3R1 ARG 44 HG3 -0.00 -0.22 0.11 -0.04 1.67 1.52 1yl3R1 ARG 44 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.16 1yl3R1 ARG 44 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1yl3R1 GLU 45 H 0.00 0.11 0.05 -0.55 8.60 8.22 1yl3R1 GLU 45 HA 0.00 0.19 1.08 -0.75 4.29 4.80 1yl3R1 GLU 45 HB2 -0.00 0.03 -0.10 -0.04 2.09 1.98 1yl3R1 GLU 45 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1yl3R1 GLU 45 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 1yl3R1 GLU 45 HG3 0.02 0.17 -0.42 -0.04 2.34 2.07 1yl3R1 ALA 46 H 0.00 0.24 0.07 -0.55 8.40 8.17 1yl3R1 ALA 46 HA 0.08 0.01 0.29 -0.75 4.34 3.97 1yl3R1 ALA 46 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 1yl3R1 ARG 47 H 0.06 0.13 -0.00 -0.55 8.46 8.09 1yl3R1 ARG 47 HA 0.15 0.04 0.41 -0.75 4.34 4.18 1yl3R1 ARG 47 HB2 0.05 0.02 0.17 -0.04 1.90 2.09 1yl3R1 ARG 47 HB3 0.08 0.07 0.09 -0.04 1.80 1.99 1yl3R1 ARG 47 HG2 0.16 0.05 0.03 -0.04 1.67 1.86 1yl3R1 ARG 47 HG3 0.07 -0.15 0.11 -0.04 1.67 1.66 1yl3R1 ARG 47 HD2 0.02 -0.00 0.05 -0.04 3.22 3.24 1yl3R1 ARG 47 HD3 0.05 0.04 0.03 -0.04 3.22 3.30 1yl3R1 ASN 48 H 0.09 0.35 0.60 -0.55 8.53 9.02 1yl3R1 ASN 48 HA 0.04 -0.05 0.32 -0.75 4.76 4.32 1yl3R1 ASN 48 HB2 0.02 -0.11 0.01 -0.04 2.88 2.76 1yl3R1 ASN 48 HB3 0.02 0.01 0.24 -0.04 2.79 3.03 1yl3R1 ASN 48 HD21 0.01 -0.45 0.17 -0.04 7.03 6.72 1yl3R1 ASN 48 HD22 0.01 -0.11 -0.05 -0.04 7.74 7.55 1yl3R1 LEU 49 H 0.07 1.17 0.49 -0.55 8.37 9.55 1yl3R1 LEU 49 HA 0.03 -0.04 0.57 -0.75 4.35 4.16 1yl3R1 LEU 49 HB2 0.12 -0.01 0.15 -0.04 1.64 1.86 1yl3R1 LEU 49 HB3 0.16 0.26 0.19 -0.04 1.64 2.21 1yl3R1 LEU 49 HG 0.11 -0.14 -0.08 -0.04 1.64 1.49 1yl3R1 LEU 49 HD13 0.24 -0.02 -0.12 -0.04 0.93 0.99 1yl3R1 LEU 49 HD23 0.06 0.07 -0.81 -0.04 0.89 0.17 1yl3R1 GLU 50 H 0.07 -0.05 0.13 -0.55 8.60 8.20 1yl3R1 GLU 50 HA 0.11 0.16 0.86 -0.75 4.29 4.67 1yl3R1 GLU 50 HB2 0.09 0.22 -0.10 -0.04 2.09 2.26 1yl3R1 GLU 50 HB3 0.18 -0.13 0.12 -0.04 1.99 2.12 1yl3R1 GLU 50 HG2 0.36 -0.02 -0.22 -0.04 2.34 2.42 1yl3R1 GLU 50 HG3 0.15 0.02 -0.05 -0.04 2.34 2.41 1yl3R1 TRP 51 H 0.50 0.10 0.12 -0.55 7.97 8.15 1yl3R1 TRP 51 HA -0.01 0.13 0.34 -0.75 4.62 4.32 1yl3R1 TRP 51 HB2 -0.00 -0.10 0.13 -0.04 3.23 3.22 1yl3R1 TRP 51 HB3 -0.01 0.00 -0.08 -0.04 3.23 3.11 1yl3R1 TRP 51 HD1 -0.01 -0.06 -0.02 -0.04 7.22 7.08 1yl3R1 TRP 51 HE1 -0.01 0.01 0.00 -0.04 10.20 10.17 1yl3R1 TRP 51 HE3 -0.00 -0.11 0.04 -0.04 7.59 7.48 1yl3R1 TRP 51 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.42 1yl3R1 TRP 51 HZ3 -0.00 0.05 -0.00 -0.04 7.13 7.13 1yl3R1 TRP 51 HH2 -0.00 0.03 0.01 -0.04 7.19 7.18 1yl3R1 THR 52 H 0.25 -0.08 -0.15 -0.55 8.28 7.75 1yl3R1 THR 52 HA 0.03 0.28 0.50 -0.75 4.39 4.44 1yl3R1 THR 52 HB 0.05 -0.18 0.41 -0.04 4.32 4.56 1yl3R1 THR 52 HG23 0.16 0.03 -0.08 -0.04 1.22 1.28 1yl3R1 ASP 53 H -0.02 -0.02 0.20 -0.55 8.40 8.01 1yl3R1 ASP 53 HA -0.07 0.20 0.37 -0.75 4.63 4.39 1yl3R1 ASP 53 HB2 -0.12 -0.00 0.07 -0.04 2.71 2.61 1yl3R1 ASP 53 HB3 -0.11 0.08 0.16 -0.04 2.70 2.79 1yl3R1 THR 54 H -0.17 -0.09 -0.47 -0.55 8.28 7.00 1yl3R1 THR 54 HA -0.23 0.31 0.93 -0.75 4.39 4.65 1yl3R1 THR 54 HB -1.31 -0.04 -0.12 -0.04 4.32 2.80 1yl3R1 THR 54 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 1yl3R1 ALA 55 H -0.00 0.05 -0.05 -0.55 8.40 7.86 1yl3R1 ALA 55 HA 0.02 0.07 0.51 -0.75 4.34 4.19 1yl3R1 ALA 55 HB3 0.08 0.15 0.21 -0.04 1.41 1.81 1yl3R1 ARG 56 H -0.03 -0.26 -0.69 -0.55 8.46 6.92 1yl3R1 ARG 56 HA -0.03 0.50 0.16 -0.75 4.34 4.22 1yl3R1 ARG 56 HB2 -0.05 0.11 -0.47 -0.04 1.90 1.45 1yl3R1 ARG 56 HB3 -0.04 -0.03 -0.15 -0.04 1.80 1.54 1yl3R1 ARG 56 HG2 -0.04 -0.05 -0.06 -0.04 1.67 1.48 1yl3R1 ARG 56 HG3 -0.07 -0.26 0.11 -0.04 1.67 1.41 1yl3R1 ARG 56 HD2 -0.07 0.10 -0.02 -0.04 3.22 3.19 1yl3R1 ARG 56 HD3 -0.04 -0.09 -0.00 -0.04 3.22 3.05