============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 273.729 178.385 40.887 -99.200 -91.000 PHE 17 1.000 267.151 188.421 38.756 -99.200 -91.000 HIS 41 0.900 282.132 168.140 59.877 -99.200 -91.000 HIS 45 0.900 285.097 166.611 63.559 -99.200 -91.000 HIS 49 0.900 276.750 162.038 66.824 -99.200 -91.000 HIS 50 0.900 276.394 168.882 69.914 -99.200 -91.000 HIS 52 0.900 273.622 163.983 60.565 -99.200 -91.000 TYR 68 0.840 257.944 179.957 45.227 -99.200 -91.000 TYR 77 0.840 262.139 171.531 41.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl4R1 PRO 2 HA -0.01 -0.05 0.12 -0.51 4.44 3.99 1yl4R1 PRO 2 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.19 1yl4R1 PRO 2 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 1yl4R1 PRO 2 HG2 -0.02 -0.01 0.00 -0.04 2.03 1.97 1yl4R1 PRO 2 HG3 -0.02 0.01 0.02 -0.04 2.03 1.99 1yl4R1 PRO 2 HD2 -0.01 -0.02 0.00 -0.04 3.68 3.61 1yl4R1 PRO 2 HD3 -0.01 0.01 0.01 -0.04 3.65 3.61 1yl4R1 ILE 3 H -0.01 0.09 0.05 -0.55 8.25 7.83 1yl4R1 ILE 3 HA -0.01 0.03 0.43 -0.75 4.18 3.88 1yl4R1 ILE 3 HB -0.02 -0.01 -0.09 -0.04 1.89 1.74 1yl4R1 ILE 3 HG12 -0.02 0.03 0.01 -0.04 1.49 1.48 1yl4R1 ILE 3 HG13 -0.02 0.00 0.10 -0.04 1.21 1.26 1yl4R1 ILE 3 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.88 1yl4R1 ILE 3 HD13 -0.02 -0.02 0.05 -0.04 0.88 0.85 1yl4R1 THR 4 H -0.01 0.11 0.21 -0.55 8.28 8.05 1yl4R1 THR 4 HA -0.01 0.19 0.77 -0.75 4.39 4.59 1yl4R1 THR 4 HB -0.00 -0.22 0.03 -0.04 4.32 4.09 1yl4R1 THR 4 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 1yl4R1 LYS 5 H -0.01 0.23 0.12 -0.55 8.42 8.21 1yl4R1 LYS 5 HA -0.01 0.07 0.26 -0.75 4.32 3.89 1yl4R1 LYS 5 HB2 -0.00 -0.13 0.15 -0.04 1.87 1.84 1yl4R1 LYS 5 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 1yl4R1 LYS 5 HG2 -0.01 0.05 0.11 -0.04 1.46 1.57 1yl4R1 LYS 5 HG3 -0.00 -0.00 0.13 -0.04 1.46 1.55 1yl4R1 LYS 5 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1yl4R1 LYS 5 HD3 -0.00 0.04 0.03 -0.04 1.68 1.71 1yl4R1 LYS 5 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1yl4R1 LYS 5 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1yl4R1 GLU 6 H -0.00 0.13 -0.06 -0.55 8.60 8.12 1yl4R1 GLU 6 HA 0.00 0.05 0.34 -0.75 4.29 3.93 1yl4R1 GLU 6 HB2 0.00 0.06 -0.04 -0.04 2.09 2.08 1yl4R1 GLU 6 HB3 0.00 0.03 0.08 -0.04 1.99 2.07 1yl4R1 GLU 6 HG2 0.00 -0.09 -0.04 -0.04 2.34 2.17 1yl4R1 GLU 6 HG3 0.00 0.09 -0.03 -0.04 2.34 2.36 1yl4R1 GLU 7 H -0.00 0.10 -0.28 -0.55 8.60 7.87 1yl4R1 GLU 7 HA 0.00 0.04 0.45 -0.75 4.29 4.02 1yl4R1 GLU 7 HB2 -0.00 0.10 0.22 -0.04 2.09 2.37 1yl4R1 GLU 7 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 1yl4R1 GLU 7 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1yl4R1 GLU 7 HG3 -0.00 -0.07 0.08 -0.04 2.34 2.30 1yl4R1 LYS 8 H -0.01 0.48 -0.05 -0.55 8.42 8.28 1yl4R1 LYS 8 HA -0.03 -0.06 0.22 -0.75 4.32 3.71 1yl4R1 LYS 8 HB2 -0.02 -0.07 -0.02 -0.04 1.87 1.73 1yl4R1 LYS 8 HB3 -0.01 0.11 0.11 -0.04 1.79 1.96 1yl4R1 LYS 8 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.22 1yl4R1 LYS 8 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.36 1yl4R1 LYS 8 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.54 1yl4R1 LYS 8 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1yl4R1 LYS 8 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1yl4R1 LYS 8 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1yl4R1 GLN 9 H -0.00 0.44 -0.27 -0.55 8.47 8.09 1yl4R1 GLN 9 HA 0.01 -0.04 0.54 -0.75 4.36 4.11 1yl4R1 GLN 9 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1yl4R1 GLN 9 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1yl4R1 GLN 9 HG2 0.00 0.02 -0.07 -0.04 2.40 2.31 1yl4R1 GLN 9 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.30 1yl4R1 GLN 9 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 1yl4R1 GLN 9 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 1yl4R1 LYS 10 H 0.01 0.67 0.18 -0.55 8.42 8.73 1yl4R1 LYS 10 HA 0.02 -0.06 0.34 -0.75 4.32 3.88 1yl4R1 LYS 10 HB2 0.02 -0.08 0.14 -0.04 1.87 1.91 1yl4R1 LYS 10 HB3 0.01 0.14 0.37 -0.04 1.79 2.28 1yl4R1 LYS 10 HG2 0.02 -0.08 0.01 -0.04 1.46 1.37 1yl4R1 LYS 10 HG3 0.03 0.03 -0.16 -0.04 1.46 1.31 1yl4R1 LYS 10 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1yl4R1 LYS 10 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1yl4R1 LYS 10 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1yl4R1 LYS 10 HE3 0.06 0.01 -0.14 -0.04 2.99 2.87 1yl4R1 VAL 11 H 0.01 0.47 -0.86 -0.55 8.24 7.32 1yl4R1 VAL 11 HA 0.07 -0.03 0.29 -0.75 4.13 3.71 1yl4R1 VAL 11 HB -0.04 0.67 0.40 -0.04 2.12 3.11 1yl4R1 VAL 11 HG13 -0.20 -0.04 -0.15 -0.04 0.97 0.54 1yl4R1 VAL 11 HG23 -0.02 0.06 -0.19 -0.04 0.95 0.75 1yl4R1 ILE 12 H -0.02 0.56 0.28 -0.55 8.25 8.52 1yl4R1 ILE 12 HA -0.03 -0.10 0.35 -0.75 4.18 3.64 1yl4R1 ILE 12 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 1yl4R1 ILE 12 HG12 -0.04 -0.07 0.11 -0.04 1.49 1.45 1yl4R1 ILE 12 HG13 -0.01 0.39 0.20 -0.04 1.21 1.74 1yl4R1 ILE 12 HG23 0.02 -0.05 -0.03 -0.04 0.93 0.83 1yl4R1 ILE 12 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 1yl4R1 GLN 13 H 0.04 0.62 -0.54 -0.55 8.47 8.04 1yl4R1 GLN 13 HA 0.04 -0.12 0.22 -0.75 4.36 3.75 1yl4R1 GLN 13 HB2 0.04 0.26 -0.06 -0.04 2.15 2.36 1yl4R1 GLN 13 HB3 0.03 -0.01 -0.13 -0.04 2.02 1.88 1yl4R1 GLN 13 HG2 0.03 -0.05 -0.17 -0.04 2.40 2.17 1yl4R1 GLN 13 HG3 0.03 -0.06 -0.19 -0.04 2.39 2.13 1yl4R1 GLN 13 HE21 0.04 -0.01 -0.12 -0.04 6.97 6.84 1yl4R1 GLN 13 HE22 0.03 -0.04 -0.12 -0.04 7.69 7.52 1yl4R1 GLU 14 H 0.09 0.63 0.17 -0.55 8.60 8.95 1yl4R1 GLU 14 HA 0.03 -0.09 0.38 -0.75 4.29 3.86 1yl4R1 GLU 14 HB2 0.15 0.17 0.30 -0.04 2.09 2.67 1yl4R1 GLU 14 HB3 0.47 -0.09 0.13 -0.04 1.99 2.46 1yl4R1 GLU 14 HG2 0.14 -0.07 -0.00 -0.04 2.34 2.36 1yl4R1 GLU 14 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1yl4R1 PHE 15 H 0.51 0.38 -0.46 -0.55 8.34 8.22 1yl4R1 PHE 15 HA -0.05 0.01 0.34 -0.75 4.62 4.17 1yl4R1 PHE 15 HB2 -0.04 0.10 0.01 -0.04 3.15 3.19 1yl4R1 PHE 15 HB3 -0.05 -0.25 -0.08 -0.04 3.06 2.63 1yl4R1 PHE 15 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.21 1yl4R1 PHE 15 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1yl4R1 PHE 15 HZ -0.02 0.05 -0.03 -0.04 7.32 7.29 1yl4R1 ALA 16 H 0.09 0.44 0.15 -0.55 8.40 8.54 1yl4R1 ALA 16 HA -0.22 -0.30 0.32 -0.75 4.34 3.39 1yl4R1 ALA 16 HB3 -0.05 0.03 -0.07 -0.04 1.41 1.28 1yl4R1 ARG 17 H -0.58 -0.08 0.15 -0.55 8.46 7.40 1yl4R1 ARG 17 HA -0.14 0.23 0.69 -0.75 4.34 4.36 1yl4R1 ARG 17 HB2 -0.43 -0.10 0.13 -0.04 1.90 1.46 1yl4R1 ARG 17 HB3 -0.09 0.03 0.10 -0.04 1.80 1.81 1yl4R1 ARG 17 HG2 -0.13 0.14 0.05 -0.04 1.67 1.68 1yl4R1 ARG 17 HG3 -0.24 -0.13 0.07 -0.04 1.67 1.33 1yl4R1 ARG 17 HD2 -0.04 0.05 0.05 -0.04 3.22 3.24 1yl4R1 ARG 17 HD3 -0.04 -0.04 0.04 -0.04 3.22 3.13 1yl4R1 PHE 18 H -1.08 -0.09 0.01 -0.55 8.34 6.63 1yl4R1 PHE 18 HA 0.01 0.33 0.85 -0.75 4.62 5.06 1yl4R1 PHE 18 HB2 0.02 0.05 -0.10 -0.04 3.15 3.08 1yl4R1 PHE 18 HB3 0.01 0.07 -0.08 -0.04 3.06 3.03 1yl4R1 PHE 18 HD2 0.02 -0.02 0.02 -0.04 7.28 7.26 1yl4R1 PHE 18 HE2 0.03 -0.02 0.01 -0.04 7.38 7.36 1yl4R1 PHE 18 HZ 0.04 -0.00 0.04 -0.04 7.32 7.35 1yl4R1 PRO 19 HA 0.07 0.03 0.27 -0.51 4.44 4.30 1yl4R1 PRO 19 HB2 0.07 -0.00 0.17 -0.04 2.28 2.47 1yl4R1 PRO 19 HB3 0.05 0.03 0.08 -0.04 2.02 2.13 1yl4R1 PRO 19 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 1yl4R1 PRO 19 HG3 0.03 0.16 0.00 -0.04 2.03 2.18 1yl4R1 PRO 19 HD2 0.10 0.06 0.10 -0.04 3.68 3.90 1yl4R1 PRO 19 HD3 0.06 0.38 0.11 -0.04 3.65 4.16 1yl4R1 GLY 20 H 0.23 -0.39 0.58 -0.55 8.43 8.30 1yl4R1 GLY 20 HA2 0.10 0.03 0.35 -0.51 4.01 3.98 1yl4R1 GLY 20 HA3 0.13 0.08 0.37 -0.51 4.01 4.07 1yl4R1 ASP 21 H 0.22 -0.21 0.27 -0.55 8.40 8.13 1yl4R1 ASP 21 HA 0.45 0.12 0.54 -0.75 4.63 4.99 1yl4R1 ASP 21 HB2 -0.35 0.00 0.18 -0.04 2.71 2.50 1yl4R1 ASP 21 HB3 -0.05 0.07 0.23 -0.04 2.70 2.91 1yl4R1 THR 22 H 0.11 0.51 -0.13 -0.55 8.28 8.22 1yl4R1 THR 22 HA 0.05 0.07 0.36 -0.75 4.39 4.11 1yl4R1 THR 22 HB 0.03 -0.00 0.05 -0.04 4.32 4.36 1yl4R1 THR 22 HG23 0.05 0.04 0.01 -0.04 1.22 1.28 1yl4R1 GLY 23 H 0.10 0.10 -0.26 -0.55 8.43 7.82 1yl4R1 GLY 23 HA2 0.04 0.14 0.72 -0.51 4.01 4.39 1yl4R1 GLY 23 HA3 0.04 0.06 0.28 -0.51 4.01 3.88 1yl4R1 SER 24 H 0.06 0.31 0.17 -0.55 8.46 8.45 1yl4R1 SER 24 HA 0.10 0.24 0.57 -0.75 4.49 4.64 1yl4R1 SER 24 HB2 0.21 0.17 -0.01 -0.04 3.95 4.28 1yl4R1 SER 24 HB3 0.07 -0.09 0.01 -0.04 3.93 3.88 1yl4R1 THR 25 H 0.11 0.26 0.17 -0.55 8.28 8.27 1yl4R1 THR 25 HA 0.07 0.12 0.55 -0.75 4.39 4.37 1yl4R1 THR 25 HB 0.12 0.09 -0.01 -0.04 4.32 4.47 1yl4R1 THR 25 HG23 0.12 0.03 0.01 -0.04 1.22 1.34 1yl4R1 GLU 26 H 0.07 0.05 -0.17 -0.55 8.60 8.00 1yl4R1 GLU 26 HA 0.19 0.14 0.31 -0.75 4.29 4.18 1yl4R1 GLU 26 HB2 0.09 -0.00 0.03 -0.04 2.09 2.17 1yl4R1 GLU 26 HB3 0.17 0.16 -0.03 -0.04 1.99 2.26 1yl4R1 GLU 26 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.23 1yl4R1 GLU 26 HG3 -0.07 0.13 -0.01 -0.04 2.34 2.34 1yl4R1 VAL 27 H 0.04 -0.01 -0.31 -0.55 8.24 7.41 1yl4R1 VAL 27 HA -0.20 0.07 0.37 -0.75 4.13 3.63 1yl4R1 VAL 27 HB 0.00 -0.06 0.04 -0.04 2.12 2.06 1yl4R1 VAL 27 HG13 -0.05 0.03 0.01 -0.04 0.97 0.92 1yl4R1 VAL 27 HG23 0.03 0.12 0.06 -0.04 0.95 1.12 1yl4R1 GLN 28 H 0.01 0.51 0.07 -0.55 8.47 8.52 1yl4R1 GLN 28 HA -0.01 0.02 0.38 -0.75 4.36 3.99 1yl4R1 GLN 28 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 1yl4R1 GLN 28 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 1yl4R1 GLN 28 HG2 0.05 0.20 0.02 -0.04 2.40 2.63 1yl4R1 GLN 28 HG3 0.05 -0.02 -0.11 -0.04 2.39 2.27 1yl4R1 GLN 28 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1yl4R1 GLN 28 HE22 0.04 0.45 0.22 -0.04 7.69 8.36 1yl4R1 VAL 29 H 0.02 0.54 -0.28 -0.55 8.24 7.97 1yl4R1 VAL 29 HA 0.02 -0.03 0.30 -0.75 4.13 3.66 1yl4R1 VAL 29 HB 0.09 0.27 0.21 -0.04 2.12 2.66 1yl4R1 VAL 29 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.90 1yl4R1 VAL 29 HG23 0.10 -0.04 0.02 -0.04 0.95 0.99 1yl4R1 ALA 30 H -0.23 0.67 0.15 -0.55 8.40 8.44 1yl4R1 ALA 30 HA -0.31 0.04 0.40 -0.75 4.34 3.71 1yl4R1 ALA 30 HB3 -1.76 -0.01 0.08 -0.04 1.41 -0.31 1yl4R1 LEU 31 H -0.24 0.48 -0.31 -0.55 8.37 7.75 1yl4R1 LEU 31 HA -0.12 -0.09 0.26 -0.75 4.35 3.64 1yl4R1 LEU 31 HB2 -0.08 0.49 0.27 -0.04 1.64 2.27 1yl4R1 LEU 31 HB3 -0.06 -0.10 0.10 -0.04 1.64 1.54 1yl4R1 LEU 31 HG -0.07 -0.10 0.02 -0.04 1.64 1.45 1yl4R1 LEU 31 HD13 -0.16 0.03 0.08 -0.04 0.93 0.84 1yl4R1 LEU 31 HD23 -0.04 -0.04 -0.18 -0.04 0.89 0.59 1yl4R1 LEU 32 H -0.05 0.73 0.22 -0.55 8.37 8.73 1yl4R1 LEU 32 HA -0.02 -0.07 0.38 -0.75 4.35 3.89 1yl4R1 LEU 32 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 1yl4R1 LEU 32 HB3 0.00 -0.05 0.02 -0.04 1.64 1.56 1yl4R1 LEU 32 HG -0.01 0.14 0.05 -0.04 1.64 1.78 1yl4R1 LEU 32 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1yl4R1 LEU 32 HD23 -0.01 -0.05 0.07 -0.04 0.89 0.86 1yl4R1 THR 33 H -0.03 0.70 -0.21 -0.55 8.28 8.19 1yl4R1 THR 33 HA 0.00 -0.08 0.33 -0.75 4.39 3.89 1yl4R1 THR 33 HB -0.00 0.09 0.03 -0.04 4.32 4.40 1yl4R1 THR 33 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.15 1yl4R1 LEU 34 H -0.05 0.75 0.10 -0.55 8.37 8.62 1yl4R1 LEU 34 HA -0.01 -0.03 0.45 -0.75 4.35 4.00 1yl4R1 LEU 34 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.63 1yl4R1 LEU 34 HB3 -0.06 0.27 0.26 -0.04 1.64 2.07 1yl4R1 LEU 34 HG -0.02 -0.08 -0.17 -0.04 1.64 1.34 1yl4R1 LEU 34 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1yl4R1 LEU 34 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 1yl4R1 ARG 35 H -0.03 0.56 -0.06 -0.55 8.46 8.38 1yl4R1 ARG 35 HA -0.01 -0.10 0.26 -0.75 4.34 3.74 1yl4R1 ARG 35 HB2 -0.01 0.22 0.11 -0.04 1.90 2.18 1yl4R1 ARG 35 HB3 -0.01 -0.08 -0.00 -0.04 1.80 1.66 1yl4R1 ARG 35 HG2 -0.02 -0.09 -0.01 -0.04 1.67 1.51 1yl4R1 ARG 35 HG3 -0.03 0.24 -0.13 -0.04 1.67 1.70 1yl4R1 ARG 35 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 1yl4R1 ARG 35 HD3 -0.02 0.00 -0.05 -0.04 3.22 3.11 1yl4R1 ILE 36 H -0.00 0.63 -0.21 -0.55 8.25 8.12 1yl4R1 ILE 36 HA 0.02 -0.09 0.43 -0.75 4.18 3.79 1yl4R1 ILE 36 HB 0.01 0.10 0.31 -0.04 1.89 2.27 1yl4R1 ILE 36 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 1yl4R1 ILE 36 HG13 0.02 -0.02 0.01 -0.04 1.21 1.18 1yl4R1 ILE 36 HG23 0.02 -0.08 0.11 -0.04 0.93 0.94 1yl4R1 ILE 36 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 1yl4R1 ASN 37 H 0.01 0.60 0.11 -0.55 8.53 8.70 1yl4R1 ASN 37 HA 0.02 -0.09 0.23 -0.75 4.76 4.17 1yl4R1 ASN 37 HB2 0.01 0.13 0.23 -0.04 2.88 3.20 1yl4R1 ASN 37 HB3 0.01 -0.07 -0.02 -0.04 2.79 2.68 1yl4R1 ASN 37 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1yl4R1 ASN 37 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1yl4R1 ARG 38 H 0.01 0.56 -0.02 -0.55 8.46 8.45 1yl4R1 ARG 38 HA 0.01 -0.02 0.37 -0.75 4.34 3.96 1yl4R1 ARG 38 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.78 1yl4R1 ARG 38 HB3 0.00 0.00 0.06 -0.04 1.80 1.82 1yl4R1 ARG 38 HG2 0.00 0.36 0.09 -0.04 1.67 2.08 1yl4R1 ARG 38 HG3 -0.01 -0.13 -0.06 -0.04 1.67 1.43 1yl4R1 ARG 38 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1yl4R1 ARG 38 HD3 -0.01 -0.03 -0.24 -0.04 3.22 2.90 1yl4R1 LEU 39 H 0.02 0.72 -0.05 -0.55 8.37 8.51 1yl4R1 LEU 39 HA 0.03 -0.09 0.38 -0.75 4.35 3.93 1yl4R1 LEU 39 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 1yl4R1 LEU 39 HB3 0.03 0.35 0.32 -0.04 1.64 2.30 1yl4R1 LEU 39 HG 0.03 -0.09 -0.04 -0.04 1.64 1.50 1yl4R1 LEU 39 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1yl4R1 LEU 39 HD23 0.10 -0.01 -0.46 -0.04 0.89 0.49 1yl4R1 SER 40 H 0.05 0.64 0.02 -0.55 8.46 8.62 1yl4R1 SER 40 HA 0.07 -0.06 0.35 -0.75 4.49 4.09 1yl4R1 SER 40 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 1yl4R1 SER 40 HB3 0.02 -0.06 -0.02 -0.04 3.93 3.83 1yl4R1 GLU 41 H 0.03 0.63 -0.07 -0.55 8.60 8.63 1yl4R1 GLU 41 HA -0.00 -0.08 0.30 -0.75 4.29 3.75 1yl4R1 GLU 41 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1yl4R1 GLU 41 HB3 0.03 0.30 0.23 -0.04 1.99 2.50 1yl4R1 GLU 41 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 1yl4R1 GLU 41 HG3 -0.00 0.03 -0.26 -0.04 2.34 2.06 1yl4R1 HIS 42 H 0.10 0.57 -0.25 -0.55 8.41 8.28 1yl4R1 HIS 42 HA -0.05 -0.14 0.27 -0.75 4.63 3.96 1yl4R1 HIS 42 HB2 -0.05 -0.15 0.09 -0.04 3.26 3.12 1yl4R1 HIS 42 HB3 -0.02 0.36 0.30 -0.04 3.20 3.80 1yl4R1 HIS 42 HD2 -0.21 -0.07 -0.06 -0.04 6.97 6.59 1yl4R1 HIS 42 HE1 0.12 -0.13 -0.01 -0.04 7.75 7.69 1yl4R1 LEU 43 H 0.17 0.41 0.09 -0.55 8.37 8.49 1yl4R1 LEU 43 HA -0.29 -0.15 0.28 -0.75 4.35 3.43 1yl4R1 LEU 43 HB2 0.02 0.06 0.22 -0.04 1.64 1.90 1yl4R1 LEU 43 HB3 -0.09 -0.07 -0.04 -0.04 1.64 1.40 1yl4R1 LEU 43 HG 0.29 0.05 -0.03 -0.04 1.64 1.91 1yl4R1 LEU 43 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.88 1yl4R1 LEU 43 HD23 0.14 -0.03 -0.01 -0.04 0.89 0.95 1yl4R1 LYS 44 H -0.08 0.40 -0.17 -0.55 8.42 8.01 1yl4R1 LYS 44 HA -0.08 -0.14 0.30 -0.75 4.32 3.65 1yl4R1 LYS 44 HB2 -0.05 0.25 0.18 -0.04 1.87 2.21 1yl4R1 LYS 44 HB3 -0.05 -0.12 0.03 -0.04 1.79 1.62 1yl4R1 LYS 44 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.32 1yl4R1 LYS 44 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 1yl4R1 LYS 44 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 1yl4R1 LYS 44 HD3 -0.02 -0.08 -0.05 -0.04 1.68 1.49 1yl4R1 LYS 44 HE2 -0.03 -0.06 -0.26 -0.04 2.99 2.60 1yl4R1 LYS 44 HE3 -0.03 0.47 -0.18 -0.04 2.99 3.21 1yl4R1 VAL 45 H -0.09 0.20 0.08 -0.55 8.24 7.88 1yl4R1 VAL 45 HA -0.04 -0.08 0.54 -0.75 4.13 3.80 1yl4R1 VAL 45 HB -0.10 0.15 0.05 -0.04 2.12 2.18 1yl4R1 VAL 45 HG13 -0.00 -0.05 0.10 -0.04 0.97 0.98 1yl4R1 VAL 45 HG23 -0.04 -0.01 0.08 -0.04 0.95 0.94 1yl4R1 HIS 46 H 0.05 0.03 0.19 -0.55 8.41 8.13 1yl4R1 HIS 46 HA -0.07 -0.10 0.37 -0.75 4.63 4.09 1yl4R1 HIS 46 HB2 -0.30 0.08 -0.70 -0.04 3.26 2.30 1yl4R1 HIS 46 HB3 -0.34 0.07 0.19 -0.04 3.20 3.08 1yl4R1 HIS 46 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.91 1yl4R1 HIS 46 HE1 0.09 -0.03 -0.00 -0.04 7.75 7.76 1yl4R1 LYS 47 H -0.03 -0.08 -0.29 -0.55 8.42 7.47 1yl4R1 LYS 47 HA -0.09 0.33 0.37 -0.75 4.32 4.18 1yl4R1 LYS 47 HB2 -0.03 -0.14 0.04 -0.04 1.87 1.69 1yl4R1 LYS 47 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 1yl4R1 LYS 47 HG2 -0.04 0.15 0.18 -0.04 1.46 1.71 1yl4R1 LYS 47 HG3 -0.03 -0.11 0.19 -0.04 1.46 1.47 1yl4R1 LYS 47 HD2 -0.02 -0.07 0.05 -0.04 1.69 1.62 1yl4R1 LYS 47 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 1yl4R1 LYS 47 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1yl4R1 LYS 47 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1yl4R1 LYS 48 H -0.13 -0.03 -0.85 -0.55 8.42 6.86 1yl4R1 LYS 48 HA -0.37 0.27 1.23 -0.75 4.32 4.69 1yl4R1 LYS 48 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 1yl4R1 LYS 48 HB3 0.16 -0.09 0.25 -0.04 1.79 2.06 1yl4R1 LYS 48 HG2 0.26 0.06 0.00 -0.04 1.46 1.74 1yl4R1 LYS 48 HG3 0.04 -0.01 -0.26 -0.04 1.46 1.19 1yl4R1 LYS 48 HD2 0.20 -0.04 0.03 -0.04 1.69 1.85 1yl4R1 LYS 48 HD3 0.10 0.01 -0.01 -0.04 1.68 1.74 1yl4R1 LYS 48 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1yl4R1 LYS 48 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1yl4R1 ASP 49 H -0.19 0.41 -0.06 -0.55 8.40 8.01 1yl4R1 ASP 49 HA 0.01 0.15 0.83 -0.75 4.63 4.86 1yl4R1 ASP 49 HB2 0.32 0.19 0.11 -0.04 2.71 3.29 1yl4R1 ASP 49 HB3 0.26 0.03 0.15 -0.04 2.70 3.11 1yl4R1 HIS 50 H -0.63 0.32 -0.47 -0.55 8.41 7.08 1yl4R1 HIS 50 HA 0.16 0.04 0.28 -0.75 4.63 4.35 1yl4R1 HIS 50 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.26 1yl4R1 HIS 50 HB3 -0.00 0.03 0.00 -0.04 3.20 3.19 1yl4R1 HIS 50 HD2 0.04 0.07 0.05 -0.04 6.97 7.08 1yl4R1 HIS 50 HE1 0.01 0.06 0.04 -0.04 7.75 7.82 1yl4R1 HIS 51 H 0.33 0.14 -0.12 -0.55 8.41 8.22 1yl4R1 HIS 51 HA 0.06 0.05 0.36 -0.75 4.63 4.35 1yl4R1 HIS 51 HB2 0.05 -0.09 0.12 -0.04 3.26 3.30 1yl4R1 HIS 51 HB3 0.04 0.04 0.02 -0.04 3.20 3.25 1yl4R1 HIS 51 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 1yl4R1 HIS 51 HE1 0.05 0.03 0.03 -0.04 7.75 7.82 1yl4R1 SER 52 H 0.20 0.11 -0.13 -0.55 8.46 8.09 1yl4R1 SER 52 HA 0.07 -0.03 0.35 -0.75 4.49 4.13 1yl4R1 SER 52 HB2 0.14 0.17 0.16 -0.04 3.95 4.38 1yl4R1 SER 52 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 1yl4R1 HIS 53 H 0.20 0.57 -0.13 -0.55 8.41 8.50 1yl4R1 HIS 53 HA 0.05 0.00 0.32 -0.75 4.63 4.25 1yl4R1 HIS 53 HB2 0.01 0.01 -0.04 -0.04 3.26 3.21 1yl4R1 HIS 53 HB3 0.04 0.09 0.10 -0.04 3.20 3.38 1yl4R1 HIS 53 HD2 0.08 -0.02 -0.03 -0.04 6.97 6.95 1yl4R1 HIS 53 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 1yl4R1 ARG 54 H 0.04 0.62 -0.13 -0.55 8.46 8.44 1yl4R1 ARG 54 HA -0.22 -0.07 0.26 -0.75 4.34 3.56 1yl4R1 ARG 54 HB2 -0.05 -0.06 0.12 -0.04 1.90 1.87 1yl4R1 ARG 54 HB3 0.01 0.44 0.28 -0.04 1.80 2.49 1yl4R1 ARG 54 HG2 -0.05 -0.10 -0.14 -0.04 1.67 1.34 1yl4R1 ARG 54 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1yl4R1 ARG 54 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 1yl4R1 ARG 54 HD3 0.00 0.06 -0.19 -0.04 3.22 3.05 1yl4R1 GLY 55 H 0.02 0.50 -0.01 -0.55 8.43 8.40 1yl4R1 GLY 55 HA2 -0.00 -0.06 0.44 -0.51 4.01 3.87 1yl4R1 GLY 55 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1yl4R1 LEU 56 H 0.03 0.65 0.01 -0.55 8.37 8.51 1yl4R1 LEU 56 HA 0.02 -0.08 0.32 -0.75 4.35 3.86 1yl4R1 LEU 56 HB2 0.07 -0.08 0.08 -0.04 1.64 1.67 1yl4R1 LEU 56 HB3 0.10 0.53 0.34 -0.04 1.64 2.56 1yl4R1 LEU 56 HG 0.08 -0.01 -0.34 -0.04 1.64 1.33 1yl4R1 LEU 56 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1yl4R1 LEU 56 HD23 0.24 -0.02 -0.03 -0.04 0.89 1.04 1yl4R1 LEU 57 H -0.05 0.59 -0.30 -0.55 8.37 8.07 1yl4R1 LEU 57 HA -0.01 -0.11 0.41 -0.75 4.35 3.88 1yl4R1 LEU 57 HB2 -0.15 0.36 0.24 -0.04 1.64 2.06 1yl4R1 LEU 57 HB3 -0.08 -0.08 0.02 -0.04 1.64 1.46 1yl4R1 LEU 57 HG -0.10 -0.05 -0.01 -0.04 1.64 1.44 1yl4R1 LEU 57 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1yl4R1 LEU 57 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.31 1yl4R1 MET 58 H -0.03 0.53 0.19 -0.55 8.47 8.61 1yl4R1 MET 58 HA -0.01 -0.05 0.43 -0.75 4.52 4.13 1yl4R1 MET 58 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.13 1yl4R1 MET 58 HB3 -0.01 -0.07 0.12 -0.04 2.03 2.03 1yl4R1 MET 58 HG2 -0.02 -0.02 0.13 -0.04 2.63 2.68 1yl4R1 MET 58 HG3 -0.01 0.22 0.34 -0.04 2.56 3.07 1yl4R1 MET 58 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1yl4R1 MET 59 H -0.00 0.62 -0.43 -0.55 8.47 8.11 1yl4R1 MET 59 HA 0.00 -0.14 0.31 -0.75 4.52 3.94 1yl4R1 MET 59 HB2 0.00 -0.11 0.02 -0.04 2.15 2.02 1yl4R1 MET 59 HB3 0.01 0.53 0.25 -0.04 2.03 2.78 1yl4R1 MET 59 HG2 0.01 -0.16 -0.15 -0.04 2.63 2.29 1yl4R1 MET 59 HG3 0.00 -0.05 -0.05 -0.04 2.56 2.42 1yl4R1 MET 59 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 1yl4R1 VAL 60 H 0.01 0.57 0.16 -0.55 8.24 8.43 1yl4R1 VAL 60 HA 0.02 -0.03 0.46 -0.75 4.13 3.83 1yl4R1 VAL 60 HB 0.02 0.05 0.10 -0.04 2.12 2.24 1yl4R1 VAL 60 HG13 0.03 -0.03 0.02 -0.04 0.97 0.95 1yl4R1 VAL 60 HG23 0.03 0.05 0.06 -0.04 0.95 1.05 1yl4R1 GLY 61 H 0.01 0.65 -0.31 -0.55 8.43 8.23 1yl4R1 GLY 61 HA2 0.01 -0.11 0.30 -0.51 4.01 3.71 1yl4R1 GLY 61 HA3 0.01 0.18 0.40 -0.51 4.01 4.08 1yl4R1 GLN 62 H 0.01 0.36 0.09 -0.55 8.47 8.38 1yl4R1 GLN 62 HA 0.01 -0.06 0.36 -0.75 4.36 3.91 1yl4R1 GLN 62 HB2 0.00 0.00 0.11 -0.04 2.15 2.22 1yl4R1 GLN 62 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1yl4R1 GLN 62 HG2 0.00 -0.02 -0.03 -0.04 2.40 2.32 1yl4R1 GLN 62 HG3 0.01 -0.04 -0.13 -0.04 2.39 2.19 1yl4R1 GLN 62 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1yl4R1 GLN 62 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1yl4R1 ARG 63 H 0.02 0.66 -0.14 -0.55 8.46 8.45 1yl4R1 ARG 63 HA 0.03 -0.09 0.31 -0.75 4.34 3.84 1yl4R1 ARG 63 HB2 0.03 0.49 0.29 -0.04 1.90 2.67 1yl4R1 ARG 63 HB3 0.04 -0.10 -0.00 -0.04 1.80 1.69 1yl4R1 ARG 63 HG2 0.01 -0.12 0.01 -0.04 1.67 1.53 1yl4R1 ARG 63 HG3 0.02 0.11 -0.02 -0.04 1.67 1.74 1yl4R1 ARG 63 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.04 1yl4R1 ARG 63 HD3 0.02 0.01 -0.16 -0.04 3.22 3.04 1yl4R1 ARG 64 H 0.03 0.67 -0.09 -0.55 8.46 8.53 1yl4R1 ARG 64 HA 0.06 -0.07 0.36 -0.75 4.34 3.94 1yl4R1 ARG 64 HB2 0.04 -0.09 0.07 -0.04 1.90 1.88 1yl4R1 ARG 64 HB3 0.03 0.08 0.12 -0.04 1.80 2.00 1yl4R1 ARG 64 HG2 0.02 0.32 0.29 -0.04 1.67 2.26 1yl4R1 ARG 64 HG3 0.03 -0.08 -0.02 -0.04 1.67 1.55 1yl4R1 ARG 64 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1yl4R1 ARG 64 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 1yl4R1 ARG 65 H 0.03 0.50 0.06 -0.55 8.46 8.49 1yl4R1 ARG 65 HA 0.03 -0.07 0.20 -0.75 4.34 3.74 1yl4R1 ARG 65 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 1yl4R1 ARG 65 HB3 0.02 -0.03 -0.06 -0.04 1.80 1.69 1yl4R1 ARG 65 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1yl4R1 ARG 65 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 1yl4R1 ARG 65 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1yl4R1 ARG 65 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1yl4R1 LEU 66 H 0.05 0.63 -0.55 -0.55 8.37 7.95 1yl4R1 LEU 66 HA 0.10 -0.08 0.52 -0.75 4.35 4.14 1yl4R1 LEU 66 HB2 0.07 0.48 0.28 -0.04 1.64 2.43 1yl4R1 LEU 66 HB3 0.10 -0.15 0.03 -0.04 1.64 1.57 1yl4R1 LEU 66 HG 0.04 -0.10 -0.03 -0.04 1.64 1.51 1yl4R1 LEU 66 HD13 0.07 -0.04 0.01 -0.04 0.93 0.93 1yl4R1 LEU 66 HD23 0.03 0.06 -0.08 -0.04 0.89 0.85 1yl4R1 LEU 67 H 0.11 0.59 0.22 -0.55 8.37 8.74 1yl4R1 LEU 67 HA 0.27 -0.09 0.33 -0.75 4.35 4.11 1yl4R1 LEU 67 HB2 0.15 -0.00 0.11 -0.04 1.64 1.85 1yl4R1 LEU 67 HB3 0.53 -0.06 0.04 -0.04 1.64 2.12 1yl4R1 LEU 67 HG 0.11 0.46 0.13 -0.04 1.64 2.30 1yl4R1 LEU 67 HD13 0.10 -0.04 -0.07 -0.04 0.93 0.89 1yl4R1 LEU 67 HD23 0.15 -0.04 0.02 -0.04 0.89 0.99 1yl4R1 ARG 68 H 0.03 0.57 -0.55 -0.55 8.46 7.97 1yl4R1 ARG 68 HA -0.11 -0.08 0.17 -0.75 4.34 3.56 1yl4R1 ARG 68 HB2 0.01 -0.10 -0.12 -0.04 1.90 1.65 1yl4R1 ARG 68 HB3 0.04 0.79 0.28 -0.04 1.80 2.87 1yl4R1 ARG 68 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.63 1yl4R1 ARG 68 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1yl4R1 ARG 68 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 1yl4R1 ARG 68 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1yl4R1 TYR 69 H 0.13 0.57 0.17 -0.55 8.29 8.61 1yl4R1 TYR 69 HA -0.05 -0.08 0.35 -0.75 4.56 4.03 1yl4R1 TYR 69 HB2 -0.02 -0.02 0.20 -0.04 3.06 3.19 1yl4R1 TYR 69 HB3 -0.01 0.11 0.23 -0.04 2.98 3.27 1yl4R1 TYR 69 HD2 -0.00 -0.02 0.03 -0.04 7.15 7.12 1yl4R1 TYR 69 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1yl4R1 LEU 70 H 0.00 0.42 -0.28 -0.55 8.37 7.97 1yl4R1 LEU 70 HA -0.33 -0.18 0.17 -0.75 4.35 3.25 1yl4R1 LEU 70 HB2 0.08 -0.14 0.05 -0.04 1.64 1.59 1yl4R1 LEU 70 HB3 -0.05 0.31 0.27 -0.04 1.64 2.13 1yl4R1 LEU 70 HG 0.54 -0.05 -0.08 -0.04 1.64 2.01 1yl4R1 LEU 70 HD13 -0.03 -0.01 -0.57 -0.04 0.93 0.28 1yl4R1 LEU 70 HD23 0.13 -0.03 -0.21 -0.04 0.89 0.74 1yl4R1 GLN 71 H -0.83 0.48 0.07 -0.55 8.47 7.64 1yl4R1 GLN 71 HA -0.32 -0.21 0.22 -0.75 4.36 3.29 1yl4R1 GLN 71 HB2 -1.56 -0.07 0.07 -0.04 2.15 0.54 1yl4R1 GLN 71 HB3 -0.52 0.10 0.08 -0.04 2.02 1.64 1yl4R1 GLN 71 HG2 -0.16 0.04 -0.22 -0.04 2.40 2.02 1yl4R1 GLN 71 HG3 -0.12 -0.08 0.03 -0.04 2.39 2.17 1yl4R1 GLN 71 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 1yl4R1 GLN 71 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.67 1yl4R1 ARG 72 H -0.24 0.58 -0.25 -0.55 8.46 8.00 1yl4R1 ARG 72 HA -0.10 -0.11 0.29 -0.75 4.34 3.66 1yl4R1 ARG 72 HB2 -0.04 -0.14 0.02 -0.04 1.90 1.70 1yl4R1 ARG 72 HB3 -0.10 0.26 0.22 -0.04 1.80 2.14 1yl4R1 ARG 72 HG2 -0.05 -0.03 -0.15 -0.04 1.67 1.40 1yl4R1 ARG 72 HG3 -0.03 -0.02 -0.15 -0.04 1.67 1.43 1yl4R1 ARG 72 HD2 0.09 -0.04 -0.03 -0.04 3.22 3.20 1yl4R1 ARG 72 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 1yl4R1 GLU 73 H -0.38 0.49 -0.06 -0.55 8.60 8.11 1yl4R1 GLU 73 HA -0.12 -0.01 0.52 -0.75 4.29 3.92 1yl4R1 GLU 73 HB2 -0.41 -0.01 0.17 -0.04 2.09 1.80 1yl4R1 GLU 73 HB3 -0.17 -0.09 0.03 -0.04 1.99 1.72 1yl4R1 GLU 73 HG2 -1.09 0.03 -0.00 -0.04 2.34 1.24 1yl4R1 GLU 73 HG3 -0.38 -0.09 0.01 -0.04 2.34 1.84 1yl4R1 ASP 74 H -0.16 0.34 -0.02 -0.55 8.40 8.02 1yl4R1 ASP 74 HA -0.04 0.33 1.14 -0.75 4.63 5.30 1yl4R1 ASP 74 HB2 -0.03 0.11 -0.01 -0.04 2.71 2.74 1yl4R1 ASP 74 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.76 1yl4R1 PRO 75 HA 0.12 -0.02 0.34 -0.51 4.44 4.37 1yl4R1 PRO 75 HB2 0.08 -0.03 0.06 -0.04 2.28 2.35 1yl4R1 PRO 75 HB3 -0.00 0.08 0.15 -0.04 2.02 2.20 1yl4R1 PRO 75 HG2 0.01 -0.07 -0.00 -0.04 2.03 1.92 1yl4R1 PRO 75 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1yl4R1 PRO 75 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 1yl4R1 PRO 75 HD3 -0.06 0.78 0.02 -0.04 3.65 4.34 1yl4R1 GLU 76 H 0.02 0.00 -1.13 -0.55 8.60 6.95 1yl4R1 GLU 76 HA 0.03 0.10 0.43 -0.75 4.29 4.10 1yl4R1 GLU 76 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1yl4R1 GLU 76 HB3 0.01 -0.03 0.16 -0.04 1.99 2.08 1yl4R1 GLU 76 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1yl4R1 GLU 76 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1yl4R1 ARG 77 H 0.02 0.20 0.10 -0.55 8.46 8.22 1yl4R1 ARG 77 HA -0.00 0.03 0.36 -0.75 4.34 3.97 1yl4R1 ARG 77 HB2 0.01 0.03 0.15 -0.04 1.90 2.05 1yl4R1 ARG 77 HB3 0.02 0.00 0.06 -0.04 1.80 1.83 1yl4R1 ARG 77 HG2 -0.02 0.01 0.09 -0.04 1.67 1.71 1yl4R1 ARG 77 HG3 -0.00 0.02 0.07 -0.04 1.67 1.71 1yl4R1 ARG 77 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.18 1yl4R1 ARG 77 HD3 -0.03 0.06 0.04 -0.04 3.22 3.25 1yl4R1 TYR 78 H 0.13 0.15 -1.33 -0.55 8.29 6.68 1yl4R1 TYR 78 HA -0.01 -0.02 0.35 -0.75 4.56 4.12 1yl4R1 TYR 78 HB2 -0.04 -0.00 -0.22 -0.04 3.06 2.76 1yl4R1 TYR 78 HB3 -0.02 0.27 0.18 -0.04 2.98 3.36 1yl4R1 TYR 78 HD2 -0.01 0.00 0.02 -0.04 7.15 7.12 1yl4R1 TYR 78 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77 1yl4R1 ARG 79 H 0.06 0.83 0.22 -0.55 8.46 9.02 1yl4R1 ARG 79 HA -0.19 -0.01 0.42 -0.75 4.34 3.80 1yl4R1 ARG 79 HB2 -0.02 0.01 0.16 -0.04 1.90 2.01 1yl4R1 ARG 79 HB3 -0.04 -0.05 0.07 -0.04 1.80 1.73 1yl4R1 ARG 79 HG2 0.03 -0.07 0.09 -0.04 1.67 1.67 1yl4R1 ARG 79 HG3 0.06 0.47 0.25 -0.04 1.67 2.41 1yl4R1 ARG 79 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1yl4R1 ARG 79 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1yl4R1 ALA 80 H -0.03 0.46 -0.22 -0.55 8.40 8.06 1yl4R1 ALA 80 HA -0.05 0.01 0.29 -0.75 4.34 3.83 1yl4R1 ALA 80 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 1yl4R1 LEU 81 H -0.05 0.64 -0.03 -0.55 8.37 8.38 1yl4R1 LEU 81 HA -0.07 -0.03 0.30 -0.75 4.35 3.80 1yl4R1 LEU 81 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 1yl4R1 LEU 81 HB3 -0.04 0.01 0.19 -0.04 1.64 1.76 1yl4R1 LEU 81 HG 0.08 -0.03 0.03 -0.04 1.64 1.68 1yl4R1 LEU 81 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.94 1yl4R1 LEU 81 HD23 0.06 -0.02 -0.24 -0.04 0.89 0.64 1yl4R1 ILE 82 H -0.21 0.60 -0.12 -0.55 8.25 7.97 1yl4R1 ILE 82 HA -0.18 -0.13 0.29 -0.75 4.18 3.41 1yl4R1 ILE 82 HB -0.25 0.22 0.28 -0.04 1.89 2.10 1yl4R1 ILE 82 HG12 -0.66 -0.13 0.04 -0.04 1.49 0.69 1yl4R1 ILE 82 HG13 -1.07 0.36 0.01 -0.04 1.21 0.47 1yl4R1 ILE 82 HG23 -0.15 -0.00 -0.05 -0.04 0.93 0.68 1yl4R1 ILE 82 HD13 -0.77 -0.04 -0.08 -0.04 0.88 -0.05 1yl4R1 GLU 83 H -0.11 0.61 -0.02 -0.55 8.60 8.54 1yl4R1 GLU 83 HA -0.05 -0.06 0.27 -0.75 4.29 3.69 1yl4R1 GLU 83 HB2 -0.06 0.01 0.16 -0.04 2.09 2.16 1yl4R1 GLU 83 HB3 -0.06 0.04 0.19 -0.04 1.99 2.12 1yl4R1 GLU 83 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1yl4R1 GLU 83 HG3 -0.04 -0.08 0.01 -0.04 2.34 2.19 1yl4R1 LYS 84 H -0.07 0.49 0.03 -0.55 8.42 8.32 1yl4R1 LYS 84 HA -0.06 -0.11 0.30 -0.75 4.32 3.70 1yl4R1 LYS 84 HB2 -0.12 -0.01 0.13 -0.04 1.87 1.83 1yl4R1 LYS 84 HB3 -0.10 -0.06 0.16 -0.04 1.79 1.74 1yl4R1 LYS 84 HG2 -0.17 -0.01 -0.03 -0.04 1.46 1.20 1yl4R1 LYS 84 HG3 -0.14 -0.04 0.05 -0.04 1.46 1.28 1yl4R1 LYS 84 HD2 -0.26 -0.03 -0.02 -0.04 1.69 1.33 1yl4R1 LYS 84 HD3 -0.55 -0.06 -0.02 -0.04 1.68 1.00 1yl4R1 LYS 84 HE2 -0.26 -0.02 -0.03 -0.04 2.99 2.63 1yl4R1 LYS 84 HE3 -0.31 0.05 -0.02 -0.04 2.99 2.67 1yl4R1 LEU 85 H -0.01 0.50 -0.09 -0.55 8.37 8.23 1yl4R1 LEU 85 HA 0.07 -0.03 0.45 -0.75 4.35 4.08 1yl4R1 LEU 85 HB2 0.02 0.07 0.09 -0.04 1.64 1.79 1yl4R1 LEU 85 HB3 0.05 -0.12 -0.06 -0.04 1.64 1.47 1yl4R1 LEU 85 HG 0.17 -0.01 -0.05 -0.04 1.64 1.70 1yl4R1 LEU 85 HD13 0.10 -0.04 -0.16 -0.04 0.93 0.79 1yl4R1 LEU 85 HD23 0.35 -0.02 -0.08 -0.04 0.89 1.10 1yl4R1 GLY 86 H -0.02 0.65 0.15 -0.55 8.43 8.66 1yl4R1 GLY 86 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 1yl4R1 GLY 86 HA3 -0.00 0.14 0.90 -0.51 4.01 4.53 1yl4R1 ILE 87 H -0.01 0.05 -0.01 -0.55 8.25 7.72 1yl4R1 ILE 87 HA 0.00 0.07 0.49 -0.75 4.18 3.99 1yl4R1 ILE 87 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 1yl4R1 ILE 87 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 1yl4R1 ILE 87 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.13 1yl4R1 ILE 87 HG23 0.02 -0.04 -0.12 -0.04 0.93 0.75 1yl4R1 ILE 87 HD13 0.02 0.02 -0.36 -0.04 0.88 0.51 1yl4R1 ARG 88 H 0.01 0.02 0.09 -0.55 8.46 8.02 1yl4R1 ARG 88 HA 0.01 -0.13 0.39 -0.75 4.34 3.86 1yl4R1 ARG 88 HB2 -0.01 0.49 0.24 -0.04 1.90 2.58 1yl4R1 ARG 88 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 1yl4R1 ARG 88 HG2 0.03 -0.08 -0.16 -0.04 1.67 1.41 1yl4R1 ARG 88 HG3 0.04 0.02 -0.10 -0.04 1.67 1.58 1yl4R1 ARG 88 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1yl4R1 ARG 88 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 1yl4R1 GLY 89 H 0.01 0.02 0.04 -0.55 8.43 7.95 1yl4R1 GLY 89 HA2 0.00 0.17 0.29 -0.51 4.01 3.96 1yl4R1 GLY 89 HA3 0.00 0.13 0.15 -0.51 4.01 3.78