============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 5 0.840 75.200 -4.554 9.165 -99.200 -91.000 PHE 20 1.000 72.167 -0.028 -5.536 -99.200 -91.000 PHE 24 1.000 67.746 8.432 -2.607 -99.200 -91.000 PHE 27 1.000 63.671 3.722 -6.154 -99.200 -91.000 PHE 74 1.000 73.221 6.828 -2.659 -99.200 -91.000 PHE 77 1.000 67.301 2.280 -1.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap4A40 MET 1 HA -0.01 -0.07 0.21 -0.75 4.52 3.90 1ap4A40 MET 1 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 1ap4A40 MET 1 HB3 0.00 0.02 0.09 -0.04 2.03 2.10 1ap4A40 MET 1 HG2 -0.00 -0.01 0.06 -0.04 2.63 2.63 1ap4A40 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.56 1ap4A40 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1ap4A40 ASP 2 H -0.00 0.06 0.09 -0.55 8.40 8.00 1ap4A40 ASP 2 HA 0.02 0.15 0.52 -0.75 4.63 4.57 1ap4A40 ASP 2 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 1ap4A40 ASP 2 HB3 0.07 -0.20 0.10 -0.04 2.70 2.63 1ap4A40 ASP 3 H 0.05 0.05 0.21 -0.55 8.40 8.16 1ap4A40 ASP 3 HA 0.04 0.20 0.75 -0.75 4.63 4.87 1ap4A40 ASP 3 HB2 0.02 0.01 -0.00 -0.04 2.71 2.69 1ap4A40 ASP 3 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 1ap4A40 ILE 4 H 0.09 0.02 0.17 -0.55 8.25 7.98 1ap4A40 ILE 4 HA 0.00 0.17 0.51 -0.75 4.18 4.10 1ap4A40 ILE 4 HB 0.13 -0.03 0.16 -0.04 1.89 2.10 1ap4A40 ILE 4 HG12 0.02 0.11 0.06 -0.04 1.49 1.63 1ap4A40 ILE 4 HG13 0.04 -0.15 0.10 -0.04 1.21 1.16 1ap4A40 ILE 4 HG23 -0.09 0.04 -0.02 -0.04 0.93 0.83 1ap4A40 ILE 4 HD13 0.09 0.02 0.09 -0.04 0.88 1.04 1ap4A40 TYR 5 H 0.36 0.11 -0.02 -0.55 8.29 8.18 1ap4A40 TYR 5 HA -0.02 0.14 0.33 -0.75 4.56 4.26 1ap4A40 TYR 5 HB2 -0.01 -0.04 0.02 -0.04 3.06 2.99 1ap4A40 TYR 5 HB3 -0.02 0.05 -0.03 -0.04 2.98 2.95 1ap4A40 TYR 5 HD2 -0.02 -0.09 0.02 -0.04 7.15 7.03 1ap4A40 TYR 5 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 1ap4A40 LYS 6 H 0.10 0.01 -0.77 -0.55 8.42 7.21 1ap4A40 LYS 6 HA 0.04 0.06 0.39 -0.75 4.32 4.06 1ap4A40 LYS 6 HB2 0.04 0.05 0.05 -0.04 1.87 1.97 1ap4A40 LYS 6 HB3 0.02 0.05 -0.02 -0.04 1.79 1.79 1ap4A40 LYS 6 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.37 1ap4A40 LYS 6 HG3 0.03 0.10 0.03 -0.04 1.46 1.58 1ap4A40 LYS 6 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1ap4A40 LYS 6 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1ap4A40 LYS 6 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 1ap4A40 LYS 6 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1ap4A40 ALA 7 H 0.01 0.40 -0.13 -0.55 8.40 8.12 1ap4A40 ALA 7 HA -0.01 0.04 0.47 -0.75 4.34 4.09 1ap4A40 ALA 7 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1ap4A40 ALA 8 H -0.03 0.20 -0.71 -0.55 8.40 7.31 1ap4A40 ALA 8 HA -0.07 0.10 0.52 -0.75 4.34 4.14 1ap4A40 ALA 8 HB3 -0.14 0.03 0.03 -0.04 1.41 1.29 1ap4A40 VAL 9 H -0.02 0.37 -0.13 -0.55 8.24 7.91 1ap4A40 VAL 9 HA -0.06 0.06 0.47 -0.75 4.13 3.85 1ap4A40 VAL 9 HB -0.01 0.09 0.16 -0.04 2.12 2.33 1ap4A40 VAL 9 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.85 1ap4A40 VAL 9 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1ap4A40 GLU 10 H -0.02 0.30 -0.12 -0.55 8.60 8.21 1ap4A40 GLU 10 HA -0.02 0.09 0.50 -0.75 4.29 4.10 1ap4A40 GLU 10 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 1ap4A40 GLU 10 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 1ap4A40 GLU 10 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 1ap4A40 GLU 10 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 1ap4A40 GLN 11 H -0.04 0.16 -0.52 -0.55 8.47 7.53 1ap4A40 GLN 11 HA -0.03 0.00 0.35 -0.75 4.36 3.92 1ap4A40 GLN 11 HB2 -0.05 0.17 0.22 -0.04 2.15 2.44 1ap4A40 GLN 11 HB3 -0.05 -0.09 0.00 -0.04 2.02 1.85 1ap4A40 GLN 11 HG2 -0.04 -0.06 0.05 -0.04 2.40 2.31 1ap4A40 GLN 11 HG3 -0.03 -0.09 0.07 -0.04 2.39 2.30 1ap4A40 GLN 11 HE21 -0.03 -0.07 0.05 -0.04 6.97 6.88 1ap4A40 GLN 11 HE22 -0.02 -0.13 0.07 -0.04 7.69 7.58 1ap4A40 LEU 12 H -0.07 0.14 -0.90 -0.55 8.37 6.99 1ap4A40 LEU 12 HA -0.10 -0.07 0.36 -0.75 4.35 3.79 1ap4A40 LEU 12 HB2 -0.12 0.27 0.11 -0.04 1.64 1.87 1ap4A40 LEU 12 HB3 -0.22 -0.11 0.02 -0.04 1.64 1.28 1ap4A40 LEU 12 HG -0.11 0.12 0.04 -0.04 1.64 1.65 1ap4A40 LEU 12 HD13 -0.15 0.05 0.09 -0.04 0.93 0.88 1ap4A40 LEU 12 HD23 -0.21 -0.04 -0.00 -0.04 0.89 0.59 1ap4A40 THR 13 H -0.08 0.06 0.19 -0.55 8.28 7.89 1ap4A40 THR 13 HA -0.04 0.12 0.38 -0.75 4.39 4.09 1ap4A40 THR 13 HB -0.04 -0.13 0.04 -0.04 4.32 4.15 1ap4A40 THR 13 HG23 -0.03 0.04 0.10 -0.04 1.22 1.29 1ap4A40 GLU 14 H -0.03 0.15 0.18 -0.55 8.60 8.36 1ap4A40 GLU 14 HA -0.02 0.15 0.43 -0.75 4.29 4.09 1ap4A40 GLU 14 HB2 -0.01 0.01 0.23 -0.04 2.09 2.28 1ap4A40 GLU 14 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 1ap4A40 GLU 14 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 1ap4A40 GLU 14 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1ap4A40 GLU 15 H -0.01 0.13 0.01 -0.55 8.60 8.19 1ap4A40 GLU 15 HA 0.02 0.06 0.31 -0.75 4.29 3.92 1ap4A40 GLU 15 HB2 0.02 0.08 0.01 -0.04 2.09 2.16 1ap4A40 GLU 15 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1ap4A40 GLU 15 HG2 -0.01 -0.18 -0.03 -0.04 2.34 2.08 1ap4A40 GLU 15 HG3 -0.01 0.08 -0.17 -0.04 2.34 2.20 1ap4A40 GLN 16 H -0.06 0.01 -0.94 -0.55 8.47 6.93 1ap4A40 GLN 16 HA -0.04 0.07 0.37 -0.75 4.36 4.01 1ap4A40 GLN 16 HB2 -0.13 -0.10 0.02 -0.04 2.15 1.90 1ap4A40 GLN 16 HB3 -0.31 0.10 0.09 -0.04 2.02 1.86 1ap4A40 GLN 16 HG2 -0.51 0.02 -0.04 -0.04 2.40 1.83 1ap4A40 GLN 16 HG3 -0.52 -0.01 -0.05 -0.04 2.39 1.77 1ap4A40 GLN 16 HE21 0.01 0.01 -0.05 -0.04 6.97 6.91 1ap4A40 GLN 16 HE22 0.03 0.04 -0.03 -0.04 7.69 7.68 1ap4A40 LYS 17 H -0.23 0.49 0.06 -0.55 8.42 8.18 1ap4A40 LYS 17 HA -0.19 -0.03 0.38 -0.75 4.32 3.72 1ap4A40 LYS 17 HB2 -0.04 0.12 0.16 -0.04 1.87 2.07 1ap4A40 LYS 17 HB3 0.11 -0.05 0.02 -0.04 1.79 1.83 1ap4A40 LYS 17 HG2 -0.09 -0.06 0.07 -0.04 1.46 1.33 1ap4A40 LYS 17 HG3 -0.30 -0.07 0.07 -0.04 1.46 1.13 1ap4A40 LYS 17 HD2 -0.09 0.17 0.09 -0.04 1.69 1.82 1ap4A40 LYS 17 HD3 -0.07 0.15 -0.02 -0.04 1.68 1.70 1ap4A40 LYS 17 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1ap4A40 LYS 17 HE3 0.07 -0.09 0.01 -0.04 2.99 2.94 1ap4A40 ASN 18 H 0.02 0.72 -0.44 -0.55 8.53 8.28 1ap4A40 ASN 18 HA 0.08 -0.01 0.37 -0.75 4.76 4.44 1ap4A40 ASN 18 HB2 0.04 0.14 -0.03 -0.04 2.88 2.98 1ap4A40 ASN 18 HB3 0.06 -0.00 -0.07 -0.04 2.79 2.74 1ap4A40 ASN 18 HD21 0.02 -0.02 -0.11 -0.04 7.03 6.88 1ap4A40 ASN 18 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1ap4A40 GLU 19 H 0.15 0.59 -0.15 -0.55 8.60 8.64 1ap4A40 GLU 19 HA 0.16 0.02 0.57 -0.75 4.29 4.28 1ap4A40 GLU 19 HB2 0.20 0.32 0.28 -0.04 2.09 2.85 1ap4A40 GLU 19 HB3 0.29 -0.05 0.01 -0.04 1.99 2.21 1ap4A40 GLU 19 HG2 0.11 -0.05 0.08 -0.04 2.34 2.44 1ap4A40 GLU 19 HG3 0.10 0.00 0.04 -0.04 2.34 2.44 1ap4A40 PHE 20 H 0.52 0.45 -0.26 -0.55 8.34 8.50 1ap4A40 PHE 20 HA 0.32 0.02 0.41 -0.75 4.62 4.61 1ap4A40 PHE 20 HB2 0.26 0.13 0.22 -0.04 3.15 3.71 1ap4A40 PHE 20 HB3 0.34 -0.07 -0.02 -0.04 3.06 3.27 1ap4A40 PHE 20 HD2 0.06 -0.03 -0.09 -0.04 7.28 7.17 1ap4A40 PHE 20 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.25 1ap4A40 PHE 20 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 1ap4A40 LYS 21 H 0.41 0.53 -0.15 -0.55 8.42 8.65 1ap4A40 LYS 21 HA 0.14 -0.03 0.36 -0.75 4.32 4.03 1ap4A40 LYS 21 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 1ap4A40 LYS 21 HB3 0.06 0.11 0.12 -0.04 1.79 2.03 1ap4A40 LYS 21 HG2 -0.07 0.02 -0.07 -0.04 1.46 1.29 1ap4A40 LYS 21 HG3 -0.13 -0.06 -0.01 -0.04 1.46 1.22 1ap4A40 LYS 21 HD2 -0.42 0.03 0.02 -0.04 1.69 1.28 1ap4A40 LYS 21 HD3 -0.23 0.00 -0.01 -0.04 1.68 1.41 1ap4A40 LYS 21 HE2 -0.37 0.00 0.00 -0.04 2.99 2.59 1ap4A40 LYS 21 HE3 -0.96 -0.04 0.03 -0.04 2.99 1.97 1ap4A40 ALA 22 H 0.14 0.28 -0.28 -0.55 8.40 8.00 1ap4A40 ALA 22 HA 0.03 0.02 0.33 -0.75 4.34 3.96 1ap4A40 ALA 22 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1ap4A40 ALA 23 H 0.10 0.48 -0.12 -0.55 8.40 8.33 1ap4A40 ALA 23 HA -0.29 0.02 0.34 -0.75 4.34 3.66 1ap4A40 ALA 23 HB3 0.19 0.07 0.08 -0.04 1.41 1.71 1ap4A40 PHE 24 H 0.29 0.72 -0.25 -0.55 8.34 8.55 1ap4A40 PHE 24 HA 0.15 -0.08 0.30 -0.75 4.62 4.24 1ap4A40 PHE 24 HB2 0.30 0.13 0.12 -0.04 3.15 3.66 1ap4A40 PHE 24 HB3 0.06 0.26 0.16 -0.04 3.06 3.50 1ap4A40 PHE 24 HD2 -0.07 0.07 -0.12 -0.04 7.28 7.11 1ap4A40 PHE 24 HE2 0.03 0.04 -0.18 -0.04 7.38 7.23 1ap4A40 PHE 24 HZ 0.09 -0.05 0.16 -0.04 7.32 7.48 1ap4A40 ASP 25 H 0.04 0.54 -0.29 -0.55 8.40 8.15 1ap4A40 ASP 25 HA -0.12 -0.06 0.37 -0.75 4.63 4.07 1ap4A40 ASP 25 HB2 -0.06 0.23 0.09 -0.04 2.71 2.93 1ap4A40 ASP 25 HB3 -0.05 -0.07 0.05 -0.04 2.70 2.59 1ap4A40 ILE 26 H -0.55 0.67 -0.41 -0.55 8.25 7.41 1ap4A40 ILE 26 HA -0.26 0.03 0.48 -0.75 4.18 3.68 1ap4A40 ILE 26 HB -1.22 0.13 0.17 -0.04 1.89 0.93 1ap4A40 ILE 26 HG12 -0.31 0.31 0.10 -0.04 1.49 1.56 1ap4A40 ILE 26 HG13 -0.25 -0.09 -0.03 -0.04 1.21 0.79 1ap4A40 ILE 26 HG23 -0.21 -0.02 -0.01 -0.04 0.93 0.65 1ap4A40 ILE 26 HD13 -0.14 -0.01 -0.06 -0.04 0.88 0.63 1ap4A40 PHE 27 H -0.95 0.42 -0.17 -0.55 8.34 7.10 1ap4A40 PHE 27 HA -0.12 0.12 0.58 -0.75 4.62 4.46 1ap4A40 PHE 27 HB2 -0.37 0.03 0.00 -0.04 3.15 2.78 1ap4A40 PHE 27 HB3 -0.19 -0.11 0.03 -0.04 3.06 2.75 1ap4A40 PHE 27 HD2 -0.32 0.01 -0.08 -0.04 7.28 6.86 1ap4A40 PHE 27 HE2 -0.10 -0.01 -0.22 -0.04 7.38 7.00 1ap4A40 PHE 27 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 1ap4A40 VAL 28 H -0.23 0.31 -0.28 -0.55 8.24 7.49 1ap4A40 VAL 28 HA -0.09 0.12 0.66 -0.75 4.13 4.06 1ap4A40 VAL 28 HB -0.12 -0.26 0.20 -0.04 2.12 1.90 1ap4A40 VAL 28 HG13 -0.42 0.06 -0.36 -0.04 0.97 0.22 1ap4A40 VAL 28 HG23 -0.18 0.09 -0.04 -0.04 0.95 0.78 1ap4A40 LEU 29 H -0.08 0.26 -0.84 -0.55 8.37 7.16 1ap4A40 LEU 29 HA -0.06 0.05 0.40 -0.75 4.35 3.99 1ap4A40 LEU 29 HB2 -0.06 0.11 0.08 -0.04 1.64 1.73 1ap4A40 LEU 29 HB3 -0.04 -0.04 0.17 -0.04 1.64 1.69 1ap4A40 LEU 29 HG -0.10 0.19 0.09 -0.04 1.64 1.77 1ap4A40 LEU 29 HD13 -0.08 0.03 0.09 -0.04 0.93 0.94 1ap4A40 LEU 29 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 1ap4A40 GLY 30 H -0.04 0.39 0.45 -0.55 8.43 8.68 1ap4A40 GLY 30 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 1ap4A40 GLY 30 HA3 -0.02 0.18 0.88 -0.51 4.01 4.54 1ap4A40 ALA 31 H -0.04 0.37 0.09 -0.55 8.40 8.27 1ap4A40 ALA 31 HA -0.02 0.10 0.42 -0.75 4.34 4.09 1ap4A40 ALA 31 HB3 -0.04 -0.04 0.22 -0.04 1.41 1.51 1ap4A40 GLU 32 H -0.01 0.04 0.21 -0.55 8.60 8.30 1ap4A40 GLU 32 HA -0.00 0.27 0.78 -0.75 4.29 4.59 1ap4A40 GLU 32 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 1ap4A40 GLU 32 HB3 -0.00 0.07 0.06 -0.04 1.99 2.07 1ap4A40 GLU 32 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 1ap4A40 GLU 32 HG3 0.00 -0.20 0.09 -0.04 2.34 2.19 1ap4A40 ASP 33 H 0.00 -0.10 0.08 -0.55 8.40 7.83 1ap4A40 ASP 33 HA 0.02 0.29 0.80 -0.75 4.63 4.99 1ap4A40 ASP 33 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 1ap4A40 ASP 33 HB3 0.02 0.07 -0.12 -0.04 2.70 2.63 1ap4A40 GLY 34 H -0.00 0.01 -0.18 -0.55 8.43 7.72 1ap4A40 GLY 34 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 1ap4A40 GLY 34 HA3 0.05 0.11 0.38 -0.51 4.01 4.05 1ap4A40 CYS 35 H -0.05 0.07 0.07 -0.55 8.50 8.04 1ap4A40 CYS 35 HA 0.02 0.17 0.68 -0.75 4.58 4.70 1ap4A40 CYS 35 HB2 0.01 -0.11 -0.23 -0.04 2.97 2.60 1ap4A40 CYS 35 HB3 0.03 -0.08 -0.26 -0.04 2.97 2.62 1ap4A40 ILE 36 H -0.10 0.63 0.13 -0.55 8.25 8.36 1ap4A40 ILE 36 HA -0.15 0.19 0.79 -0.75 4.18 4.25 1ap4A40 ILE 36 HB -0.23 -0.04 0.24 -0.04 1.89 1.82 1ap4A40 ILE 36 HG12 -0.80 0.10 -0.15 -0.04 1.49 0.60 1ap4A40 ILE 36 HG13 -0.53 0.04 0.10 -0.04 1.21 0.78 1ap4A40 ILE 36 HG23 -0.30 0.01 -0.04 -0.04 0.93 0.56 1ap4A40 ILE 36 HD13 -0.77 -0.01 -0.06 -0.04 0.88 -0.01 1ap4A40 SER 37 H -0.05 0.27 -0.01 -0.55 8.46 8.12 1ap4A40 SER 37 HA -0.00 0.02 0.44 -0.75 4.49 4.19 1ap4A40 SER 37 HB2 -0.02 0.08 0.13 -0.04 3.95 4.09 1ap4A40 SER 37 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 1ap4A40 THR 38 H -0.00 0.30 0.22 -0.55 8.28 8.25 1ap4A40 THR 38 HA -0.01 0.08 0.42 -0.75 4.39 4.13 1ap4A40 THR 38 HB 0.01 0.13 0.15 -0.04 4.32 4.57 1ap4A40 THR 38 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1ap4A40 LYS 39 H -0.01 -0.01 -0.58 -0.55 8.42 7.26 1ap4A40 LYS 39 HA -0.01 0.10 0.38 -0.75 4.32 4.03 1ap4A40 LYS 39 HB2 -0.01 -0.06 0.01 -0.04 1.87 1.76 1ap4A40 LYS 39 HB3 -0.01 0.09 -0.01 -0.04 1.79 1.82 1ap4A40 LYS 39 HG2 -0.01 -0.11 -0.01 -0.04 1.46 1.29 1ap4A40 LYS 39 HG3 -0.01 0.04 0.00 -0.04 1.46 1.46 1ap4A40 LYS 39 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 1ap4A40 LYS 39 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1ap4A40 LYS 39 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1ap4A40 LYS 39 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1ap4A40 GLU 40 H -0.04 0.30 -0.28 -0.55 8.60 8.04 1ap4A40 GLU 40 HA -0.02 0.17 0.63 -0.75 4.29 4.32 1ap4A40 GLU 40 HB2 -0.04 -0.06 0.07 -0.04 2.09 2.02 1ap4A40 GLU 40 HB3 -0.09 -0.01 -0.06 -0.04 1.99 1.78 1ap4A40 GLU 40 HG2 0.08 0.12 0.14 -0.04 2.34 2.64 1ap4A40 GLU 40 HG3 0.04 -0.01 0.07 -0.04 2.34 2.41 1ap4A40 LEU 41 H -0.06 0.25 -0.19 -0.55 8.37 7.82 1ap4A40 LEU 41 HA -0.12 0.04 0.31 -0.75 4.35 3.82 1ap4A40 LEU 41 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1ap4A40 LEU 41 HB3 -0.02 0.02 0.19 -0.04 1.64 1.78 1ap4A40 LEU 41 HG 0.01 0.03 -0.02 -0.04 1.64 1.62 1ap4A40 LEU 41 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.57 1ap4A40 LEU 41 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 1ap4A40 GLY 42 H -0.03 0.28 -0.12 -0.55 8.43 8.01 1ap4A40 GLY 42 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 1ap4A40 GLY 42 HA3 -0.02 0.07 0.23 -0.51 4.01 3.77 1ap4A40 LYS 43 H -0.03 0.10 -0.58 -0.55 8.42 7.35 1ap4A40 LYS 43 HA -0.00 0.03 0.42 -0.75 4.32 4.01 1ap4A40 LYS 43 HB2 -0.01 0.03 0.18 -0.04 1.87 2.03 1ap4A40 LYS 43 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 1ap4A40 LYS 43 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.39 1ap4A40 LYS 43 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1ap4A40 LYS 43 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1ap4A40 LYS 43 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1ap4A40 LYS 43 HE2 0.02 -0.00 0.10 -0.04 2.99 3.06 1ap4A40 LYS 43 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1ap4A40 VAL 44 H -0.12 0.82 0.04 -0.55 8.24 8.43 1ap4A40 VAL 44 HA -0.04 0.00 0.42 -0.75 4.13 3.76 1ap4A40 VAL 44 HB -0.28 0.04 0.18 -0.04 2.12 2.02 1ap4A40 VAL 44 HG13 -0.92 -0.03 -0.10 -0.04 0.97 -0.12 1ap4A40 VAL 44 HG23 -0.91 -0.08 -0.29 -0.04 0.95 -0.36 1ap4A40 MET 45 H -0.08 0.64 -0.06 -0.55 8.47 8.43 1ap4A40 MET 45 HA -0.04 -0.06 0.31 -0.75 4.52 3.98 1ap4A40 MET 45 HB2 -0.03 0.20 0.05 -0.04 2.15 2.32 1ap4A40 MET 45 HB3 -0.02 -0.04 -0.11 -0.04 2.03 1.81 1ap4A40 MET 45 HG2 -0.06 -0.04 -0.03 -0.04 2.63 2.46 1ap4A40 MET 45 HG3 -0.04 -0.04 -0.09 -0.04 2.56 2.35 1ap4A40 MET 45 HE3 -0.09 0.01 -0.07 -0.04 2.10 1.90 1ap4A40 ARG 46 H -0.01 0.28 -0.66 -0.55 8.46 7.51 1ap4A40 ARG 46 HA 0.01 0.11 0.42 -0.75 4.34 4.12 1ap4A40 ARG 46 HB2 0.01 0.27 0.17 -0.04 1.90 2.31 1ap4A40 ARG 46 HB3 0.01 -0.06 0.02 -0.04 1.80 1.73 1ap4A40 ARG 46 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1ap4A40 ARG 46 HG3 -0.00 0.16 0.06 -0.04 1.67 1.85 1ap4A40 ARG 46 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1ap4A40 ARG 46 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1ap4A40 MET 47 H 0.03 0.34 -0.16 -0.55 8.47 8.14 1ap4A40 MET 47 HA 0.05 0.01 0.40 -0.75 4.52 4.22 1ap4A40 MET 47 HB2 0.14 0.14 0.28 -0.04 2.15 2.67 1ap4A40 MET 47 HB3 0.13 -0.06 0.02 -0.04 2.03 2.07 1ap4A40 MET 47 HG2 0.07 -0.00 0.02 -0.04 2.63 2.67 1ap4A40 MET 47 HG3 0.16 -0.02 0.02 -0.04 2.56 2.68 1ap4A40 MET 47 HE3 0.12 -0.01 -0.03 -0.04 2.10 2.14 1ap4A40 LEU 48 H 0.05 0.34 -0.04 -0.55 8.37 8.17 1ap4A40 LEU 48 HA 0.05 -0.02 0.35 -0.75 4.35 3.98 1ap4A40 LEU 48 HB2 0.00 -0.07 0.11 -0.04 1.64 1.64 1ap4A40 LEU 48 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.57 1ap4A40 LEU 48 HG 0.04 0.15 0.01 -0.04 1.64 1.80 1ap4A40 LEU 48 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 1ap4A40 LEU 48 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 1ap4A40 GLY 49 H 0.01 0.15 -0.01 -0.55 8.43 8.04 1ap4A40 GLY 49 HA2 0.02 0.11 0.22 -0.51 4.01 3.84 1ap4A40 GLY 49 HA3 0.02 0.05 0.66 -0.51 4.01 4.23 1ap4A40 GLN 50 H 0.00 0.65 0.28 -0.55 8.47 8.86 1ap4A40 GLN 50 HA -0.00 0.18 0.83 -0.75 4.36 4.62 1ap4A40 GLN 50 HB2 -0.02 0.01 0.14 -0.04 2.15 2.25 1ap4A40 GLN 50 HB3 -0.02 -0.08 0.05 -0.04 2.02 1.93 1ap4A40 GLN 50 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.29 1ap4A40 GLN 50 HG3 -0.00 0.13 -0.10 -0.04 2.39 2.37 1ap4A40 GLN 50 HE21 0.01 0.05 -0.13 -0.04 6.97 6.85 1ap4A40 GLN 50 HE22 0.01 -0.03 -0.12 -0.04 7.69 7.51 1ap4A40 ASN 51 H -0.01 0.08 -0.02 -0.55 8.53 8.04 1ap4A40 ASN 51 HA -0.00 0.18 0.64 -0.75 4.76 4.82 1ap4A40 ASN 51 HB2 -0.00 0.02 -0.35 -0.04 2.88 2.51 1ap4A40 ASN 51 HB3 -0.00 -0.05 0.15 -0.04 2.79 2.85 1ap4A40 ASN 51 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 1ap4A40 ASN 51 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1ap4A40 PRO 52 HA -0.01 0.08 0.46 -0.51 4.44 4.46 1ap4A40 PRO 52 HB2 -0.01 0.04 0.01 -0.04 2.28 2.27 1ap4A40 PRO 52 HB3 -0.02 0.03 0.07 -0.04 2.02 2.07 1ap4A40 PRO 52 HG2 -0.02 0.05 -0.06 -0.04 2.03 1.96 1ap4A40 PRO 52 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.94 1ap4A40 PRO 52 HD2 -0.01 0.22 -0.11 -0.04 3.68 3.74 1ap4A40 PRO 52 HD3 -0.02 0.01 -0.10 -0.04 3.65 3.50 1ap4A40 THR 53 H -0.01 0.04 0.17 -0.55 8.28 7.94 1ap4A40 THR 53 HA -0.01 0.28 0.67 -0.75 4.39 4.59 1ap4A40 THR 53 HB -0.00 -0.25 0.10 -0.04 4.32 4.12 1ap4A40 THR 53 HG23 -0.00 0.06 0.06 -0.04 1.22 1.29 1ap4A40 PRO 54 HA -0.01 0.14 0.46 -0.51 4.44 4.52 1ap4A40 PRO 54 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1ap4A40 PRO 54 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 1ap4A40 PRO 54 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 1ap4A40 PRO 54 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 1ap4A40 PRO 54 HD2 -0.00 0.07 0.26 -0.04 3.68 3.97 1ap4A40 PRO 54 HD3 -0.00 0.28 0.22 -0.04 3.65 4.11 1ap4A40 GLU 55 H -0.00 0.16 -0.08 -0.55 8.60 8.13 1ap4A40 GLU 55 HA -0.00 0.14 0.51 -0.75 4.29 4.18 1ap4A40 GLU 55 HB2 -0.00 0.05 0.06 -0.04 2.09 2.17 1ap4A40 GLU 55 HB3 -0.00 0.03 0.09 -0.04 1.99 2.07 1ap4A40 GLU 55 HG2 -0.00 -0.11 0.03 -0.04 2.34 2.22 1ap4A40 GLU 55 HG3 -0.00 0.05 -0.37 -0.04 2.34 1.98 1ap4A40 GLU 56 H -0.00 0.05 -0.37 -0.55 8.60 7.73 1ap4A40 GLU 56 HA -0.00 0.07 0.41 -0.75 4.29 4.02 1ap4A40 GLU 56 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 1ap4A40 GLU 56 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.99 1ap4A40 GLU 56 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1ap4A40 GLU 56 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1ap4A40 LEU 57 H -0.01 0.24 -0.40 -0.55 8.37 7.65 1ap4A40 LEU 57 HA -0.01 0.02 0.28 -0.75 4.35 3.88 1ap4A40 LEU 57 HB2 -0.01 0.24 0.13 -0.04 1.64 1.96 1ap4A40 LEU 57 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1ap4A40 LEU 57 HG -0.01 -0.08 0.06 -0.04 1.64 1.57 1ap4A40 LEU 57 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1ap4A40 LEU 57 HD23 -0.01 0.06 0.07 -0.04 0.89 0.97 1ap4A40 GLN 58 H -0.00 0.20 -0.10 -0.55 8.47 8.02 1ap4A40 GLN 58 HA 0.00 -0.00 0.33 -0.75 4.36 3.93 1ap4A40 GLN 58 HB2 -0.00 0.02 0.13 -0.04 2.15 2.25 1ap4A40 GLN 58 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1ap4A40 GLN 58 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1ap4A40 GLN 58 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 1ap4A40 GLN 58 HE21 -0.00 0.02 -0.14 -0.04 6.97 6.81 1ap4A40 GLN 58 HE22 -0.00 0.01 -0.12 -0.04 7.69 7.54 1ap4A40 GLU 59 H -0.00 0.24 -0.20 -0.55 8.60 8.09 1ap4A40 GLU 59 HA -0.00 0.03 0.32 -0.75 4.29 3.88 1ap4A40 GLU 59 HB2 -0.00 0.14 0.16 -0.04 2.09 2.35 1ap4A40 GLU 59 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.05 1ap4A40 GLU 59 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.22 1ap4A40 GLU 59 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 1ap4A40 MET 60 H -0.00 0.68 0.06 -0.55 8.47 8.66 1ap4A40 MET 60 HA -0.00 -0.02 0.38 -0.75 4.52 4.12 1ap4A40 MET 60 HB2 -0.01 0.15 0.13 -0.04 2.15 2.38 1ap4A40 MET 60 HB3 -0.01 -0.06 0.05 -0.04 2.03 1.97 1ap4A40 MET 60 HG2 -0.00 -0.10 0.17 -0.04 2.63 2.65 1ap4A40 MET 60 HG3 -0.01 -0.16 -0.13 -0.04 2.56 2.22 1ap4A40 MET 60 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.05 1ap4A40 ILE 61 H 0.00 0.64 -0.29 -0.55 8.25 8.05 1ap4A40 ILE 61 HA 0.02 -0.05 0.55 -0.75 4.18 3.94 1ap4A40 ILE 61 HB 0.01 0.17 0.14 -0.04 1.89 2.17 1ap4A40 ILE 61 HG12 0.04 -0.10 0.00 -0.04 1.49 1.39 1ap4A40 ILE 61 HG13 0.01 0.00 -0.01 -0.04 1.21 1.17 1ap4A40 ILE 61 HG23 0.03 -0.06 0.05 -0.04 0.93 0.91 1ap4A40 ILE 61 HD13 0.01 -0.07 -0.04 -0.04 0.88 0.74 1ap4A40 ASP 62 H -0.00 0.82 -0.25 -0.55 8.40 8.42 1ap4A40 ASP 62 HA -0.00 0.04 0.75 -0.75 4.63 4.67 1ap4A40 ASP 62 HB2 -0.00 0.18 0.04 -0.04 2.71 2.88 1ap4A40 ASP 62 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.71 1ap4A40 GLU 63 H -0.01 0.18 -0.26 -0.55 8.60 7.97 1ap4A40 GLU 63 HA -0.03 0.20 0.85 -0.75 4.29 4.56 1ap4A40 GLU 63 HB2 -0.02 0.09 0.05 -0.04 2.09 2.17 1ap4A40 GLU 63 HB3 -0.04 -0.03 -0.04 -0.04 1.99 1.84 1ap4A40 GLU 63 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 1ap4A40 GLU 63 HG3 -0.01 0.00 -0.20 -0.04 2.34 2.08 1ap4A40 VAL 64 H -0.02 0.10 0.05 -0.55 8.24 7.82 1ap4A40 VAL 64 HA -0.07 0.18 0.70 -0.75 4.13 4.19 1ap4A40 VAL 64 HB -0.01 0.10 0.03 -0.04 2.12 2.19 1ap4A40 VAL 64 HG13 0.01 -0.07 -0.03 -0.04 0.97 0.85 1ap4A40 VAL 64 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1ap4A40 ASP 65 H -0.00 0.15 -0.11 -0.55 8.40 7.89 1ap4A40 ASP 65 HA 0.02 -0.09 0.50 -0.75 4.63 4.30 1ap4A40 ASP 65 HB2 0.02 0.45 0.26 -0.04 2.71 3.40 1ap4A40 ASP 65 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 1ap4A40 GLU 66 H 0.01 0.17 0.27 -0.55 8.60 8.50 1ap4A40 GLU 66 HA -0.01 0.23 0.54 -0.75 4.29 4.30 1ap4A40 GLU 66 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.12 1ap4A40 GLU 66 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 1ap4A40 GLU 66 HG2 -0.04 0.10 -0.19 -0.04 2.34 2.17 1ap4A40 GLU 66 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1ap4A40 ASP 67 H 0.02 -0.09 -0.07 -0.55 8.40 7.71 1ap4A40 ASP 67 HA 0.01 0.18 0.52 -0.75 4.63 4.59 1ap4A40 ASP 67 HB2 0.02 0.09 0.03 -0.04 2.71 2.81 1ap4A40 ASP 67 HB3 0.03 -0.02 0.11 -0.04 2.70 2.78 1ap4A40 GLY 68 H 0.02 -0.09 -0.13 -0.55 8.43 7.68 1ap4A40 GLY 68 HA2 0.01 0.07 0.20 -0.51 4.01 3.77 1ap4A40 GLY 68 HA3 0.01 0.27 0.68 -0.51 4.01 4.46 1ap4A40 SER 69 H 0.02 -0.12 0.06 -0.55 8.46 7.88 1ap4A40 SER 69 HA 0.02 0.28 0.73 -0.75 4.49 4.76 1ap4A40 SER 69 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1ap4A40 SER 69 HB3 0.03 0.05 -0.04 -0.04 3.93 3.93 1ap4A40 GLY 70 H 0.02 -0.01 0.04 -0.55 8.43 7.93 1ap4A40 GLY 70 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 1ap4A40 GLY 70 HA3 0.01 0.24 0.72 -0.51 4.01 4.47 1ap4A40 THR 71 H 0.03 0.07 -0.52 -0.55 8.28 7.31 1ap4A40 THR 71 HA 0.02 0.01 0.54 -0.75 4.39 4.21 1ap4A40 THR 71 HB 0.03 -0.02 -0.25 -0.04 4.32 4.04 1ap4A40 THR 71 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1ap4A40 VAL 72 H 0.04 0.34 -0.12 -0.55 8.24 7.95 1ap4A40 VAL 72 HA 0.12 0.04 0.66 -0.75 4.13 4.19 1ap4A40 VAL 72 HB 0.13 0.11 0.20 -0.04 2.12 2.52 1ap4A40 VAL 72 HG13 0.28 0.00 -0.16 -0.04 0.97 1.05 1ap4A40 VAL 72 HG23 0.07 0.03 -0.03 -0.04 0.95 0.97 1ap4A40 ASP 73 H 0.18 0.09 0.19 -0.55 8.40 8.31 1ap4A40 ASP 73 HA 0.50 0.25 0.78 -0.75 4.63 5.41 1ap4A40 ASP 73 HB2 0.16 0.09 0.07 -0.04 2.71 2.99 1ap4A40 ASP 73 HB3 0.17 -0.20 0.11 -0.04 2.70 2.74 1ap4A40 PHE 74 H 0.07 0.29 0.17 -0.55 8.34 8.32 1ap4A40 PHE 74 HA -0.06 0.10 0.32 -0.75 4.62 4.23 1ap4A40 PHE 74 HB2 -1.04 0.07 0.16 -0.04 3.15 2.29 1ap4A40 PHE 74 HB3 -0.24 0.01 0.05 -0.04 3.06 2.84 1ap4A40 PHE 74 HD2 -0.32 -0.00 -0.07 -0.04 7.28 6.85 1ap4A40 PHE 74 HE2 0.09 0.00 -0.18 -0.04 7.38 7.25 1ap4A40 PHE 74 HZ 0.06 0.07 0.02 -0.04 7.32 7.44 1ap4A40 ASP 75 H 0.14 -0.03 -0.47 -0.55 8.40 7.50 1ap4A40 ASP 75 HA 0.01 0.18 0.52 -0.75 4.63 4.59 1ap4A40 ASP 75 HB2 0.09 0.07 0.06 -0.04 2.71 2.89 1ap4A40 ASP 75 HB3 0.08 -0.15 0.13 -0.04 2.70 2.73 1ap4A40 GLU 76 H 0.11 -0.03 0.02 -0.55 8.60 8.15 1ap4A40 GLU 76 HA 0.04 0.16 0.41 -0.75 4.29 4.15 1ap4A40 GLU 76 HB2 0.13 -0.23 0.21 -0.04 2.09 2.15 1ap4A40 GLU 76 HB3 0.07 0.08 -0.03 -0.04 1.99 2.07 1ap4A40 GLU 76 HG2 0.04 0.03 0.08 -0.04 2.34 2.45 1ap4A40 GLU 76 HG3 0.06 -0.02 0.05 -0.04 2.34 2.39 1ap4A40 PHE 77 H 0.27 0.77 -0.13 -0.55 8.34 8.69 1ap4A40 PHE 77 HA 0.03 0.01 0.27 -0.75 4.62 4.18 1ap4A40 PHE 77 HB2 0.23 -0.04 -0.27 -0.04 3.15 3.03 1ap4A40 PHE 77 HB3 0.09 -0.02 -0.08 -0.04 3.06 3.01 1ap4A40 PHE 77 HD2 0.05 -0.01 -0.10 -0.04 7.28 7.18 1ap4A40 PHE 77 HE2 -0.17 0.00 -0.08 -0.04 7.38 7.09 1ap4A40 PHE 77 HZ -0.30 0.02 -0.11 -0.04 7.32 6.90 1ap4A40 LEU 78 H -0.00 0.30 -0.42 -0.55 8.37 7.70 1ap4A40 LEU 78 HA -0.14 0.03 0.39 -0.75 4.35 3.87 1ap4A40 LEU 78 HB2 -0.18 0.24 0.23 -0.04 1.64 1.90 1ap4A40 LEU 78 HB3 -0.12 -0.01 0.04 -0.04 1.64 1.52 1ap4A40 LEU 78 HG -0.25 -0.06 0.05 -0.04 1.64 1.34 1ap4A40 LEU 78 HD13 -0.63 -0.00 0.06 -0.04 0.93 0.32 1ap4A40 LEU 78 HD23 -0.09 -0.01 0.03 -0.04 0.89 0.79 1ap4A40 VAL 79 H -0.03 0.39 -0.07 -0.55 8.24 7.98 1ap4A40 VAL 79 HA 0.03 0.00 0.29 -0.75 4.13 3.71 1ap4A40 VAL 79 HB 0.02 0.07 0.08 -0.04 2.12 2.25 1ap4A40 VAL 79 HG13 0.11 -0.01 -0.03 -0.04 0.97 1.01 1ap4A40 VAL 79 HG23 0.03 -0.01 0.06 -0.04 0.95 0.99 1ap4A40 MET 80 H -0.06 0.34 -0.73 -0.55 8.47 7.48 1ap4A40 MET 80 HA -0.02 0.01 0.39 -0.75 4.52 4.15 1ap4A40 MET 80 HB2 -0.08 0.19 0.14 -0.04 2.15 2.36 1ap4A40 MET 80 HB3 -0.14 -0.02 -0.05 -0.04 2.03 1.77 1ap4A40 MET 80 HG2 -0.01 0.02 -0.00 -0.04 2.63 2.60 1ap4A40 MET 80 HG3 0.01 -0.08 -0.08 -0.04 2.56 2.37 1ap4A40 MET 80 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.97 1ap4A40 MET 81 H -0.18 0.48 -0.13 -0.55 8.47 8.10 1ap4A40 MET 81 HA -0.10 0.02 0.45 -0.75 4.52 4.14 1ap4A40 MET 81 HB2 -0.18 0.14 0.24 -0.04 2.15 2.30 1ap4A40 MET 81 HB3 0.01 -0.02 0.02 -0.04 2.03 2.00 1ap4A40 MET 81 HG2 -0.05 -0.01 -0.04 -0.04 2.63 2.49 1ap4A40 MET 81 HG3 -0.24 -0.03 -0.03 -0.04 2.56 2.22 1ap4A40 MET 81 HE3 -0.60 -0.01 -0.09 -0.04 2.10 1.36 1ap4A40 VAL 82 H -0.04 0.39 -0.00 -0.55 8.24 8.04 1ap4A40 VAL 82 HA -0.04 -0.02 0.24 -0.75 4.13 3.56 1ap4A40 VAL 82 HB -0.05 0.01 -0.02 -0.04 2.12 2.02 1ap4A40 VAL 82 HG13 0.01 0.12 -0.06 -0.04 0.97 1.00 1ap4A40 VAL 82 HG23 -0.11 0.00 -0.11 -0.04 0.95 0.69 1ap4A40 ARG 83 H 0.00 0.18 -0.99 -0.55 8.46 7.10 1ap4A40 ARG 83 HA 0.05 -0.02 0.35 -0.75 4.34 3.96 1ap4A40 ARG 83 HB2 0.03 0.22 0.14 -0.04 1.90 2.26 1ap4A40 ARG 83 HB3 0.05 -0.06 0.08 -0.04 1.80 1.83 1ap4A40 ARG 83 HG2 0.33 -0.07 0.00 -0.04 1.67 1.89 1ap4A40 ARG 83 HG3 0.30 0.05 0.02 -0.04 1.67 2.00 1ap4A40 ARG 83 HD2 0.04 -0.08 -0.11 -0.04 3.22 3.03 1ap4A40 ARG 83 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1ap4A40 CYS 84 H -0.00 0.27 0.09 -0.55 8.50 8.31 1ap4A40 CYS 84 HA -0.00 -0.02 0.40 -0.75 4.58 4.21 1ap4A40 CYS 84 HB2 -0.01 -0.08 0.16 -0.04 2.97 2.99 1ap4A40 CYS 84 HB3 -0.02 0.05 0.11 -0.04 2.97 3.07 1ap4A40 MET 85 H -0.02 0.24 -0.94 -0.55 8.47 7.19 1ap4A40 MET 85 HA -0.01 -0.06 0.26 -0.75 4.52 3.96 1ap4A40 MET 85 HB2 -0.03 0.11 -0.03 -0.04 2.15 2.16 1ap4A40 MET 85 HB3 -0.03 -0.17 0.02 -0.04 2.03 1.81 1ap4A40 MET 85 HG2 -0.00 -0.03 -0.09 -0.04 2.63 2.47 1ap4A40 MET 85 HG3 -0.01 0.01 -0.42 -0.04 2.56 2.11 1ap4A40 MET 85 HE3 0.04 -0.03 -0.19 -0.04 2.10 1.88 1ap4A40 LYS 86 H -0.02 0.03 -0.03 -0.55 8.42 7.84 1ap4A40 LYS 86 HA -0.03 0.19 0.64 -0.75 4.32 4.37 1ap4A40 LYS 86 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.77 1ap4A40 LYS 86 HB3 -0.02 -0.11 0.14 -0.04 1.79 1.76 1ap4A40 LYS 86 HG2 -0.02 0.21 0.20 -0.04 1.46 1.80 1ap4A40 LYS 86 HG3 -0.01 0.05 -0.15 -0.04 1.46 1.31 1ap4A40 LYS 86 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 1ap4A40 LYS 86 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1ap4A40 LYS 86 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.98 1ap4A40 LYS 86 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.89 1ap4A40 ASP 87 H -0.02 0.17 0.17 -0.55 8.40 8.18 1ap4A40 ASP 87 HA -0.03 0.27 0.88 -0.75 4.63 5.00 1ap4A40 ASP 87 HB2 -0.02 0.05 -0.05 -0.04 2.71 2.66 1ap4A40 ASP 87 HB3 -0.02 -0.28 0.05 -0.04 2.70 2.42 1ap4A40 ASP 88 H -0.02 0.18 0.14 -0.55 8.40 8.15 1ap4A40 ASP 88 HA -0.01 0.14 0.50 -0.75 4.63 4.50 1ap4A40 ASP 88 HB2 -0.02 -0.03 0.13 -0.04 2.71 2.76 1ap4A40 ASP 88 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 1ap4A40 SER 89 H -0.01 -0.08 -0.57 -0.55 8.46 7.25 1ap4A40 SER 89 HA -0.00 0.16 0.24 -0.75 4.49 4.14 1ap4A40 SER 89 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 1ap4A40 SER 89 HB3 -0.00 0.19 -0.01 -0.04 3.93 4.06