============================================================================= 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 75.027 -5.994 9.555 -99.200 -91.000 PHE 20 1.000 71.726 -0.320 -6.257 -99.200 -91.000 PHE 24 1.000 67.520 7.664 -3.181 -99.200 -91.000 PHE 27 1.000 63.350 3.289 -6.694 -99.200 -91.000 PHE 74 1.000 73.191 7.129 -2.686 -99.200 -91.000 PHE 77 1.000 67.788 2.488 -1.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap4A3 MET 1 HA 0.02 -0.03 0.18 -0.75 4.52 3.93 1ap4A3 MET 1 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 1ap4A3 MET 1 HB3 0.01 -0.02 -0.08 -0.04 2.03 1.90 1ap4A3 MET 1 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 1ap4A3 MET 1 HG3 0.02 -0.05 0.13 -0.04 2.56 2.61 1ap4A3 MET 1 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 1ap4A3 ASP 2 H 0.02 0.22 0.14 -0.55 8.40 8.24 1ap4A3 ASP 2 HA 0.03 0.08 0.49 -0.75 4.63 4.48 1ap4A3 ASP 2 HB2 0.09 -0.21 0.10 -0.04 2.71 2.66 1ap4A3 ASP 2 HB3 0.05 0.35 -0.10 -0.04 2.70 2.96 1ap4A3 ASP 3 H 0.03 0.13 0.19 -0.55 8.40 8.20 1ap4A3 ASP 3 HA 0.03 0.19 0.78 -0.75 4.63 4.87 1ap4A3 ASP 3 HB2 0.01 0.04 -0.23 -0.04 2.71 2.49 1ap4A3 ASP 3 HB3 0.01 0.04 0.00 -0.04 2.70 2.71 1ap4A3 ILE 4 H 0.04 0.04 0.15 -0.55 8.25 7.94 1ap4A3 ILE 4 HA -0.06 0.20 0.58 -0.75 4.18 4.14 1ap4A3 ILE 4 HB -0.13 -0.07 0.20 -0.04 1.89 1.85 1ap4A3 ILE 4 HG12 -0.04 0.11 0.05 -0.04 1.49 1.57 1ap4A3 ILE 4 HG13 -0.01 -0.11 0.04 -0.04 1.21 1.08 1ap4A3 ILE 4 HG23 -0.22 0.04 -0.03 -0.04 0.93 0.68 1ap4A3 ILE 4 HD13 0.06 -0.02 0.13 -0.04 0.88 1.02 1ap4A3 TYR 5 H 0.13 0.14 0.07 -0.55 8.29 8.08 1ap4A3 TYR 5 HA -0.01 0.14 0.36 -0.75 4.56 4.29 1ap4A3 TYR 5 HB2 -0.00 -0.04 0.06 -0.04 3.06 3.04 1ap4A3 TYR 5 HB3 -0.01 0.06 0.02 -0.04 2.98 3.01 1ap4A3 TYR 5 HD2 -0.01 -0.06 0.04 -0.04 7.15 7.07 1ap4A3 TYR 5 HE2 -0.01 0.08 0.02 -0.04 6.85 6.89 1ap4A3 LYS 6 H 0.10 -0.02 -0.67 -0.55 8.42 7.28 1ap4A3 LYS 6 HA 0.05 0.08 0.39 -0.75 4.32 4.09 1ap4A3 LYS 6 HB2 0.04 -0.08 -0.04 -0.04 1.87 1.75 1ap4A3 LYS 6 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 1ap4A3 LYS 6 HG2 0.05 0.01 -0.01 -0.04 1.46 1.46 1ap4A3 LYS 6 HG3 0.06 -0.04 -0.07 -0.04 1.46 1.37 1ap4A3 LYS 6 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1ap4A3 LYS 6 HD3 0.03 0.10 0.10 -0.04 1.68 1.86 1ap4A3 LYS 6 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1ap4A3 LYS 6 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95 1ap4A3 ALA 7 H 0.01 0.33 -0.27 -0.55 8.40 7.92 1ap4A3 ALA 7 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1ap4A3 ALA 7 HB3 -0.02 0.07 0.14 -0.04 1.41 1.57 1ap4A3 ALA 8 H -0.01 0.19 -0.69 -0.55 8.40 7.35 1ap4A3 ALA 8 HA -0.03 0.09 0.51 -0.75 4.34 4.16 1ap4A3 ALA 8 HB3 -0.03 0.03 0.07 -0.04 1.41 1.43 1ap4A3 VAL 9 H 0.02 0.44 0.00 -0.55 8.24 8.16 1ap4A3 VAL 9 HA -0.01 0.03 0.43 -0.75 4.13 3.82 1ap4A3 VAL 9 HB 0.02 0.10 0.17 -0.04 2.12 2.36 1ap4A3 VAL 9 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.89 1ap4A3 VAL 9 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1ap4A3 GLU 10 H 0.00 0.31 -0.30 -0.55 8.60 8.07 1ap4A3 GLU 10 HA 0.00 0.05 0.45 -0.75 4.29 4.04 1ap4A3 GLU 10 HB2 0.00 0.09 0.12 -0.04 2.09 2.27 1ap4A3 GLU 10 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1ap4A3 GLU 10 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1ap4A3 GLU 10 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.26 1ap4A3 GLN 11 H -0.01 0.16 -0.57 -0.55 8.47 7.51 1ap4A3 GLN 11 HA -0.01 -0.01 0.40 -0.75 4.36 3.98 1ap4A3 GLN 11 HB2 -0.02 0.21 0.27 -0.04 2.15 2.57 1ap4A3 GLN 11 HB3 -0.02 -0.08 -0.02 -0.04 2.02 1.86 1ap4A3 GLN 11 HG2 -0.02 -0.08 0.04 -0.04 2.40 2.29 1ap4A3 GLN 11 HG3 -0.02 -0.05 0.07 -0.04 2.39 2.35 1ap4A3 GLN 11 HE21 -0.03 -0.09 -0.11 -0.04 6.97 6.70 1ap4A3 GLN 11 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.57 1ap4A3 LEU 12 H -0.03 0.20 -0.33 -0.55 8.37 7.66 1ap4A3 LEU 12 HA -0.06 -0.09 0.35 -0.75 4.35 3.80 1ap4A3 LEU 12 HB2 -0.06 0.23 0.09 -0.04 1.64 1.86 1ap4A3 LEU 12 HB3 -0.11 -0.12 0.05 -0.04 1.64 1.41 1ap4A3 LEU 12 HG -0.05 0.13 0.12 -0.04 1.64 1.80 1ap4A3 LEU 12 HD13 -0.07 0.01 0.08 -0.04 0.93 0.90 1ap4A3 LEU 12 HD23 -0.10 -0.03 0.04 -0.04 0.89 0.76 1ap4A3 THR 13 H -0.06 0.02 0.22 -0.55 8.28 7.91 1ap4A3 THR 13 HA -0.02 0.23 0.55 -0.75 4.39 4.40 1ap4A3 THR 13 HB -0.02 -0.19 0.14 -0.04 4.32 4.21 1ap4A3 THR 13 HG23 -0.02 0.06 0.09 -0.04 1.22 1.31 1ap4A3 GLU 14 H -0.01 0.23 0.19 -0.55 8.60 8.46 1ap4A3 GLU 14 HA 0.01 0.11 0.40 -0.75 4.29 4.05 1ap4A3 GLU 14 HB2 0.00 0.01 0.18 -0.04 2.09 2.24 1ap4A3 GLU 14 HB3 0.01 0.03 -0.02 -0.04 1.99 1.96 1ap4A3 GLU 14 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1ap4A3 GLU 14 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1ap4A3 GLU 15 H -0.02 0.06 -0.39 -0.55 8.60 7.70 1ap4A3 GLU 15 HA 0.00 0.11 0.40 -0.75 4.29 4.05 1ap4A3 GLU 15 HB2 -0.00 0.06 0.05 -0.04 2.09 2.16 1ap4A3 GLU 15 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 1ap4A3 GLU 15 HG2 -0.02 0.00 0.02 -0.04 2.34 2.31 1ap4A3 GLU 15 HG3 -0.05 -0.12 -0.07 -0.04 2.34 2.06 1ap4A3 GLN 16 H -0.08 0.35 -0.44 -0.55 8.47 7.75 1ap4A3 GLN 16 HA -0.25 0.14 0.59 -0.75 4.36 4.09 1ap4A3 GLN 16 HB2 -0.29 0.01 0.15 -0.04 2.15 1.98 1ap4A3 GLN 16 HB3 -0.56 0.05 0.05 -0.04 2.02 1.51 1ap4A3 GLN 16 HG2 -0.11 -0.09 -0.08 -0.04 2.40 2.08 1ap4A3 GLN 16 HG3 -0.11 0.05 0.13 -0.04 2.39 2.42 1ap4A3 GLN 16 HE21 -0.06 -0.13 0.10 -0.04 6.97 6.84 1ap4A3 GLN 16 HE22 -0.05 0.09 0.03 -0.04 7.69 7.71 1ap4A3 LYS 17 H -0.14 0.34 0.03 -0.55 8.42 8.09 1ap4A3 LYS 17 HA 0.05 0.01 0.31 -0.75 4.32 3.94 1ap4A3 LYS 17 HB2 0.05 0.06 0.09 -0.04 1.87 2.03 1ap4A3 LYS 17 HB3 0.30 0.01 -0.02 -0.04 1.79 2.04 1ap4A3 LYS 17 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1ap4A3 LYS 17 HG3 -0.12 -0.04 0.04 -0.04 1.46 1.29 1ap4A3 LYS 17 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 1ap4A3 LYS 17 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.63 1ap4A3 LYS 17 HE2 0.15 -0.06 -0.02 -0.04 2.99 3.01 1ap4A3 LYS 17 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.99 1ap4A3 ASN 18 H 0.03 0.14 -0.97 -0.55 8.53 7.19 1ap4A3 ASN 18 HA 0.10 0.04 0.48 -0.75 4.76 4.63 1ap4A3 ASN 18 HB2 0.04 0.11 0.12 -0.04 2.88 3.10 1ap4A3 ASN 18 HB3 0.05 -0.03 -0.03 -0.04 2.79 2.74 1ap4A3 ASN 18 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 1ap4A3 ASN 18 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 1ap4A3 GLU 19 H 0.09 0.36 -0.06 -0.55 8.60 8.44 1ap4A3 GLU 19 HA 0.15 0.03 0.49 -0.75 4.29 4.21 1ap4A3 GLU 19 HB2 0.13 0.21 0.30 -0.04 2.09 2.70 1ap4A3 GLU 19 HB3 0.29 -0.02 0.01 -0.04 1.99 2.23 1ap4A3 GLU 19 HG2 0.10 -0.04 0.08 -0.04 2.34 2.44 1ap4A3 GLU 19 HG3 0.08 0.04 0.09 -0.04 2.34 2.51 1ap4A3 PHE 20 H 0.42 0.65 -0.14 -0.55 8.34 8.72 1ap4A3 PHE 20 HA 0.26 0.03 0.33 -0.75 4.62 4.48 1ap4A3 PHE 20 HB2 0.25 0.05 0.02 -0.04 3.15 3.42 1ap4A3 PHE 20 HB3 0.44 -0.04 -0.10 -0.04 3.06 3.32 1ap4A3 PHE 20 HD2 0.13 -0.06 -0.13 -0.04 7.28 7.18 1ap4A3 PHE 20 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.30 1ap4A3 PHE 20 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1ap4A3 LYS 21 H 0.41 0.37 -0.44 -0.55 8.42 8.20 1ap4A3 LYS 21 HA 0.32 -0.05 0.33 -0.75 4.32 4.17 1ap4A3 LYS 21 HB2 0.12 0.10 0.17 -0.04 1.87 2.22 1ap4A3 LYS 21 HB3 0.12 0.19 0.16 -0.04 1.79 2.22 1ap4A3 LYS 21 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 1ap4A3 LYS 21 HG3 -0.10 -0.08 -0.02 -0.04 1.46 1.21 1ap4A3 LYS 21 HD2 -0.19 0.03 0.04 -0.04 1.69 1.53 1ap4A3 LYS 21 HD3 -0.09 0.01 0.01 -0.04 1.68 1.57 1ap4A3 LYS 21 HE2 -0.23 -0.02 -0.02 -0.04 2.99 2.68 1ap4A3 LYS 21 HE3 -0.40 -0.03 0.01 -0.04 2.99 2.53 1ap4A3 ALA 22 H 0.14 0.32 -0.20 -0.55 8.40 8.11 1ap4A3 ALA 22 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 1ap4A3 ALA 22 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1ap4A3 ALA 23 H 0.08 0.33 -0.16 -0.55 8.40 8.11 1ap4A3 ALA 23 HA -0.29 0.01 0.37 -0.75 4.34 3.68 1ap4A3 ALA 23 HB3 0.14 0.03 0.08 -0.04 1.41 1.61 1ap4A3 PHE 24 H 0.18 0.66 -0.27 -0.55 8.34 8.36 1ap4A3 PHE 24 HA 0.02 -0.09 0.33 -0.75 4.62 4.13 1ap4A3 PHE 24 HB2 0.13 0.10 0.10 -0.04 3.15 3.44 1ap4A3 PHE 24 HB3 0.00 0.14 0.18 -0.04 3.06 3.34 1ap4A3 PHE 24 HD2 -0.04 0.04 -0.27 -0.04 7.28 6.98 1ap4A3 PHE 24 HE2 -0.03 0.03 -0.17 -0.04 7.38 7.16 1ap4A3 PHE 24 HZ 0.03 -0.14 0.11 -0.04 7.32 7.29 1ap4A3 ASP 25 H 0.04 0.62 -0.19 -0.55 8.40 8.33 1ap4A3 ASP 25 HA 0.06 -0.06 0.34 -0.75 4.63 4.22 1ap4A3 ASP 25 HB2 -0.05 0.25 0.10 -0.04 2.71 2.97 1ap4A3 ASP 25 HB3 -0.03 -0.06 0.05 -0.04 2.70 2.61 1ap4A3 ILE 26 H -0.50 0.57 -0.57 -0.55 8.25 7.20 1ap4A3 ILE 26 HA -0.19 0.04 0.51 -0.75 4.18 3.78 1ap4A3 ILE 26 HB -1.10 0.14 0.17 -0.04 1.89 1.06 1ap4A3 ILE 26 HG12 -0.31 0.22 0.15 -0.04 1.49 1.52 1ap4A3 ILE 26 HG13 -0.23 -0.09 0.01 -0.04 1.21 0.86 1ap4A3 ILE 26 HG23 -0.13 -0.03 -0.00 -0.04 0.93 0.74 1ap4A3 ILE 26 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 1ap4A3 PHE 27 H -0.90 0.43 -0.06 -0.55 8.34 7.26 1ap4A3 PHE 27 HA -0.08 0.10 0.55 -0.75 4.62 4.44 1ap4A3 PHE 27 HB2 -0.35 0.03 0.04 -0.04 3.15 2.84 1ap4A3 PHE 27 HB3 -0.18 -0.10 0.02 -0.04 3.06 2.76 1ap4A3 PHE 27 HD2 -0.34 -0.01 -0.10 -0.04 7.28 6.79 1ap4A3 PHE 27 HE2 -0.08 0.00 -0.15 -0.04 7.38 7.11 1ap4A3 PHE 27 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.16 1ap4A3 VAL 28 H -0.07 0.40 -0.23 -0.55 8.24 7.79 1ap4A3 VAL 28 HA 0.01 0.12 0.56 -0.75 4.13 4.05 1ap4A3 VAL 28 HB 0.06 -0.31 0.16 -0.04 2.12 1.98 1ap4A3 VAL 28 HG13 -0.00 0.06 -0.48 -0.04 0.97 0.50 1ap4A3 VAL 28 HG23 0.07 0.06 -0.08 -0.04 0.95 0.95 1ap4A3 LEU 29 H -0.00 0.27 -1.06 -0.55 8.37 7.03 1ap4A3 LEU 29 HA -0.02 0.04 0.31 -0.75 4.35 3.93 1ap4A3 LEU 29 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1ap4A3 LEU 29 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 1ap4A3 LEU 29 HG -0.04 0.12 0.06 -0.04 1.64 1.74 1ap4A3 LEU 29 HD13 -0.00 0.04 0.09 -0.04 0.93 1.02 1ap4A3 LEU 29 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 1ap4A3 GLY 30 H 0.00 0.15 0.38 -0.55 8.43 8.42 1ap4A3 GLY 30 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 1ap4A3 GLY 30 HA3 0.00 0.04 0.52 -0.51 4.01 4.06 1ap4A3 ALA 31 H 0.01 0.50 -0.00 -0.55 8.40 8.37 1ap4A3 ALA 31 HA 0.01 0.11 0.30 -0.75 4.34 4.01 1ap4A3 ALA 31 HB3 0.03 -0.04 0.22 -0.04 1.41 1.57 1ap4A3 GLU 32 H 0.02 0.05 0.14 -0.55 8.60 8.27 1ap4A3 GLU 32 HA 0.01 0.20 0.50 -0.75 4.29 4.25 1ap4A3 GLU 32 HB2 0.02 -0.13 0.13 -0.04 2.09 2.07 1ap4A3 GLU 32 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1ap4A3 GLU 32 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1ap4A3 GLU 32 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1ap4A3 ASP 33 H 0.03 -0.07 -0.09 -0.55 8.40 7.72 1ap4A3 ASP 33 HA 0.02 0.27 0.65 -0.75 4.63 4.81 1ap4A3 ASP 33 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1ap4A3 ASP 33 HB3 0.02 0.08 -0.23 -0.04 2.70 2.53 1ap4A3 GLY 34 H 0.04 0.11 -0.21 -0.55 8.43 7.82 1ap4A3 GLY 34 HA2 0.07 0.07 0.34 -0.51 4.01 3.98 1ap4A3 GLY 34 HA3 0.06 0.13 0.48 -0.51 4.01 4.17 1ap4A3 CYS 35 H 0.08 0.03 0.09 -0.55 8.50 8.15 1ap4A3 CYS 35 HA 0.31 0.22 0.78 -0.75 4.58 5.14 1ap4A3 CYS 35 HB2 0.07 -0.14 -0.15 -0.04 2.97 2.71 1ap4A3 CYS 35 HB3 0.08 -0.05 -0.22 -0.04 2.97 2.75 1ap4A3 ILE 36 H -0.08 0.42 0.11 -0.55 8.25 8.16 1ap4A3 ILE 36 HA -0.12 0.19 0.77 -0.75 4.18 4.26 1ap4A3 ILE 36 HB -0.43 0.01 0.22 -0.04 1.89 1.65 1ap4A3 ILE 36 HG12 -0.87 0.10 -0.20 -0.04 1.49 0.47 1ap4A3 ILE 36 HG13 -1.41 -0.04 0.04 -0.04 1.21 -0.25 1ap4A3 ILE 36 HG23 -0.22 0.02 -0.04 -0.04 0.93 0.65 1ap4A3 ILE 36 HD13 -2.01 -0.00 -0.01 -0.04 0.88 -1.18 1ap4A3 SER 37 H -0.03 0.25 0.05 -0.55 8.46 8.19 1ap4A3 SER 37 HA -0.00 -0.04 0.49 -0.75 4.49 4.18 1ap4A3 SER 37 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 1ap4A3 SER 37 HB3 -0.00 0.09 0.10 -0.04 3.93 4.08 1ap4A3 THR 38 H -0.01 0.27 0.20 -0.55 8.28 8.20 1ap4A3 THR 38 HA -0.02 0.16 0.52 -0.75 4.39 4.30 1ap4A3 THR 38 HB -0.00 0.06 0.03 -0.04 4.32 4.37 1ap4A3 THR 38 HG23 -0.01 0.04 -0.00 -0.04 1.22 1.21 1ap4A3 LYS 39 H -0.01 0.03 -0.14 -0.55 8.42 7.74 1ap4A3 LYS 39 HA -0.02 0.13 0.44 -0.75 4.32 4.12 1ap4A3 LYS 39 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1ap4A3 LYS 39 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 1ap4A3 LYS 39 HG2 -0.01 0.05 -0.11 -0.04 1.46 1.35 1ap4A3 LYS 39 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 1ap4A3 LYS 39 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1ap4A3 LYS 39 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1ap4A3 LYS 39 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ap4A3 LYS 39 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1ap4A3 GLU 40 H -0.03 0.04 -0.29 -0.55 8.60 7.78 1ap4A3 GLU 40 HA -0.02 0.18 0.63 -0.75 4.29 4.33 1ap4A3 GLU 40 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 1ap4A3 GLU 40 HB3 0.01 0.08 0.07 -0.04 1.99 2.10 1ap4A3 GLU 40 HG2 -0.01 -0.14 -0.16 -0.04 2.34 1.99 1ap4A3 GLU 40 HG3 0.00 0.06 0.02 -0.04 2.34 2.39 1ap4A3 LEU 41 H -0.06 0.11 -0.36 -0.55 8.37 7.50 1ap4A3 LEU 41 HA -0.22 0.03 0.30 -0.75 4.35 3.70 1ap4A3 LEU 41 HB2 -0.06 -0.04 0.18 -0.04 1.64 1.68 1ap4A3 LEU 41 HB3 -0.07 0.05 -0.07 -0.04 1.64 1.50 1ap4A3 LEU 41 HG -0.07 0.11 -0.04 -0.04 1.64 1.61 1ap4A3 LEU 41 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 1ap4A3 LEU 41 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.68 1ap4A3 GLY 42 H -0.06 0.24 -0.43 -0.55 8.43 7.64 1ap4A3 GLY 42 HA2 -0.06 0.07 0.28 -0.51 4.01 3.79 1ap4A3 GLY 42 HA3 -0.04 0.06 0.22 -0.51 4.01 3.74 1ap4A3 LYS 43 H -0.04 0.17 -0.22 -0.55 8.42 7.77 1ap4A3 LYS 43 HA -0.02 0.05 0.42 -0.75 4.32 4.01 1ap4A3 LYS 43 HB2 -0.01 0.11 0.15 -0.04 1.87 2.07 1ap4A3 LYS 43 HB3 0.00 -0.00 0.04 -0.04 1.79 1.79 1ap4A3 LYS 43 HG2 -0.01 0.01 0.03 -0.04 1.46 1.46 1ap4A3 LYS 43 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1ap4A3 LYS 43 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1ap4A3 LYS 43 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1ap4A3 LYS 43 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 1ap4A3 LYS 43 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1ap4A3 VAL 44 H -0.13 0.44 -0.21 -0.55 8.24 7.79 1ap4A3 VAL 44 HA -0.12 0.00 0.39 -0.75 4.13 3.65 1ap4A3 VAL 44 HB -0.42 0.08 0.21 -0.04 2.12 1.95 1ap4A3 VAL 44 HG13 -1.99 -0.03 -0.07 -0.04 0.97 -1.16 1ap4A3 VAL 44 HG23 -0.35 -0.01 -0.21 -0.04 0.95 0.34 1ap4A3 MET 45 H -0.16 0.90 -0.07 -0.55 8.47 8.60 1ap4A3 MET 45 HA -0.13 -0.07 0.35 -0.75 4.52 3.92 1ap4A3 MET 45 HB2 -0.08 0.28 0.11 -0.04 2.15 2.41 1ap4A3 MET 45 HB3 -0.07 -0.10 -0.14 -0.04 2.03 1.69 1ap4A3 MET 45 HG2 -0.15 -0.05 -0.05 -0.04 2.63 2.35 1ap4A3 MET 45 HG3 -0.09 -0.05 -0.15 -0.04 2.56 2.23 1ap4A3 MET 45 HE3 -0.14 -0.01 -0.10 -0.04 2.10 1.81 1ap4A3 ARG 46 H -0.06 0.31 -0.38 -0.55 8.46 7.79 1ap4A3 ARG 46 HA -0.02 0.20 0.48 -0.75 4.34 4.24 1ap4A3 ARG 46 HB2 -0.02 0.22 0.19 -0.04 1.90 2.25 1ap4A3 ARG 46 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.73 1ap4A3 ARG 46 HG2 -0.02 0.07 0.10 -0.04 1.67 1.78 1ap4A3 ARG 46 HG3 -0.03 0.20 0.12 -0.04 1.67 1.92 1ap4A3 ARG 46 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.17 1ap4A3 ARG 46 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1ap4A3 MET 47 H -0.02 0.33 -0.36 -0.55 8.47 7.88 1ap4A3 MET 47 HA 0.03 0.01 0.40 -0.75 4.52 4.21 1ap4A3 MET 47 HB2 0.08 0.07 0.26 -0.04 2.15 2.52 1ap4A3 MET 47 HB3 0.10 -0.06 0.05 -0.04 2.03 2.08 1ap4A3 MET 47 HG2 0.04 0.01 0.05 -0.04 2.63 2.70 1ap4A3 MET 47 HG3 0.12 -0.04 0.11 -0.04 2.56 2.71 1ap4A3 MET 47 HE3 0.19 -0.01 -0.01 -0.04 2.10 2.23 1ap4A3 LEU 48 H -0.00 0.26 0.03 -0.55 8.37 8.11 1ap4A3 LEU 48 HA 0.02 -0.03 0.34 -0.75 4.35 3.93 1ap4A3 LEU 48 HB2 -0.06 0.01 0.10 -0.04 1.64 1.65 1ap4A3 LEU 48 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 1ap4A3 LEU 48 HG -0.04 0.10 0.09 -0.04 1.64 1.75 1ap4A3 LEU 48 HD13 -0.27 -0.02 -0.04 -0.04 0.93 0.55 1ap4A3 LEU 48 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1ap4A3 GLY 49 H -0.02 0.23 -0.24 -0.55 8.43 7.86 1ap4A3 GLY 49 HA2 -0.00 0.09 0.19 -0.51 4.01 3.79 1ap4A3 GLY 49 HA3 0.00 0.07 0.77 -0.51 4.01 4.35 1ap4A3 GLN 50 H -0.03 0.76 0.29 -0.55 8.47 8.94 1ap4A3 GLN 50 HA -0.02 0.15 0.86 -0.75 4.36 4.60 1ap4A3 GLN 50 HB2 -0.06 -0.06 0.03 -0.04 2.15 2.02 1ap4A3 GLN 50 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1ap4A3 GLN 50 HG2 -0.03 0.02 -0.81 -0.04 2.40 1.55 1ap4A3 GLN 50 HG3 -0.06 -0.04 -0.09 -0.04 2.39 2.16 1ap4A3 GLN 50 HE21 -0.03 -0.03 -0.13 -0.04 6.97 6.75 1ap4A3 GLN 50 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 1ap4A3 ASN 51 H -0.02 0.11 -0.04 -0.55 8.53 8.04 1ap4A3 ASN 51 HA -0.03 0.22 0.76 -0.75 4.76 4.96 1ap4A3 ASN 51 HB2 -0.01 0.01 -0.22 -0.04 2.88 2.62 1ap4A3 ASN 51 HB3 -0.01 -0.05 0.16 -0.04 2.79 2.84 1ap4A3 ASN 51 HD21 -0.02 0.00 -0.17 -0.04 7.03 6.80 1ap4A3 ASN 51 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.59 1ap4A3 PRO 52 HA -0.03 0.05 0.46 -0.51 4.44 4.41 1ap4A3 PRO 52 HB2 -0.04 0.04 -0.10 -0.04 2.28 2.15 1ap4A3 PRO 52 HB3 -0.04 0.05 0.00 -0.04 2.02 1.99 1ap4A3 PRO 52 HG2 -0.05 0.01 -0.03 -0.04 2.03 1.92 1ap4A3 PRO 52 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.89 1ap4A3 PRO 52 HD2 -0.04 0.24 -0.10 -0.04 3.68 3.74 1ap4A3 PRO 52 HD3 -0.04 0.01 -0.34 -0.04 3.65 3.23 1ap4A3 THR 53 H -0.02 0.06 0.14 -0.55 8.28 7.91 1ap4A3 THR 53 HA -0.02 0.22 0.49 -0.75 4.39 4.32 1ap4A3 THR 53 HB -0.01 -0.24 0.11 -0.04 4.32 4.13 1ap4A3 THR 53 HG23 -0.01 0.05 0.07 -0.04 1.22 1.29 1ap4A3 PRO 54 HA -0.02 0.16 0.49 -0.51 4.44 4.56 1ap4A3 PRO 54 HB2 -0.01 0.05 0.02 -0.04 2.28 2.29 1ap4A3 PRO 54 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1ap4A3 PRO 54 HG2 -0.01 -0.02 0.15 -0.04 2.03 2.11 1ap4A3 PRO 54 HG3 -0.01 0.13 0.11 -0.04 2.03 2.22 1ap4A3 PRO 54 HD2 -0.01 0.08 0.26 -0.04 3.68 3.96 1ap4A3 PRO 54 HD3 -0.01 0.25 0.22 -0.04 3.65 4.06 1ap4A3 GLU 55 H -0.01 0.19 0.02 -0.55 8.60 8.25 1ap4A3 GLU 55 HA -0.01 0.09 0.45 -0.75 4.29 4.07 1ap4A3 GLU 55 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1ap4A3 GLU 55 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.95 1ap4A3 GLU 55 HG2 -0.01 0.04 0.00 -0.04 2.34 2.33 1ap4A3 GLU 55 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 1ap4A3 GLU 56 H -0.02 -0.01 -0.48 -0.55 8.60 7.56 1ap4A3 GLU 56 HA -0.02 0.11 0.35 -0.75 4.29 3.98 1ap4A3 GLU 56 HB2 -0.02 -0.13 0.05 -0.04 2.09 1.95 1ap4A3 GLU 56 HB3 -0.02 0.10 -0.07 -0.04 1.99 1.95 1ap4A3 GLU 56 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1ap4A3 GLU 56 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 1ap4A3 LEU 57 H -0.02 0.23 -0.49 -0.55 8.37 7.54 1ap4A3 LEU 57 HA -0.03 0.08 0.29 -0.75 4.35 3.94 1ap4A3 LEU 57 HB2 -0.03 0.19 0.18 -0.04 1.64 1.94 1ap4A3 LEU 57 HB3 -0.02 -0.10 0.12 -0.04 1.64 1.60 1ap4A3 LEU 57 HG -0.04 -0.07 -0.02 -0.04 1.64 1.47 1ap4A3 LEU 57 HD13 -0.04 0.04 -0.13 -0.04 0.93 0.75 1ap4A3 LEU 57 HD23 -0.04 0.04 0.03 -0.04 0.89 0.88 1ap4A3 GLN 58 H -0.02 0.29 -0.01 -0.55 8.47 8.19 1ap4A3 GLN 58 HA -0.01 -0.02 0.33 -0.75 4.36 3.90 1ap4A3 GLN 58 HB2 -0.01 0.04 0.14 -0.04 2.15 2.29 1ap4A3 GLN 58 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1ap4A3 GLN 58 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1ap4A3 GLN 58 HG3 -0.01 0.02 -0.14 -0.04 2.39 2.22 1ap4A3 GLN 58 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1ap4A3 GLN 58 HE22 -0.01 0.03 0.01 -0.04 7.69 7.69 1ap4A3 GLU 59 H -0.01 0.30 -0.19 -0.55 8.60 8.15 1ap4A3 GLU 59 HA -0.02 -0.02 0.32 -0.75 4.29 3.82 1ap4A3 GLU 59 HB2 -0.01 0.29 0.16 -0.04 2.09 2.49 1ap4A3 GLU 59 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 1ap4A3 GLU 59 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 1ap4A3 GLU 59 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.28 1ap4A3 MET 60 H -0.02 0.45 -0.49 -0.55 8.47 7.86 1ap4A3 MET 60 HA -0.03 0.03 0.46 -0.75 4.52 4.23 1ap4A3 MET 60 HB2 -0.03 0.33 0.28 -0.04 2.15 2.69 1ap4A3 MET 60 HB3 -0.04 -0.10 0.02 -0.04 2.03 1.87 1ap4A3 MET 60 HG2 -0.03 -0.01 0.02 -0.04 2.63 2.57 1ap4A3 MET 60 HG3 -0.02 -0.02 0.05 -0.04 2.56 2.52 1ap4A3 MET 60 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.03 1ap4A3 ILE 61 H -0.02 0.67 -0.10 -0.55 8.25 8.25 1ap4A3 ILE 61 HA -0.01 0.08 0.76 -0.75 4.18 4.26 1ap4A3 ILE 61 HB -0.01 0.05 0.09 -0.04 1.89 1.98 1ap4A3 ILE 61 HG12 0.01 -0.09 -0.13 -0.04 1.49 1.24 1ap4A3 ILE 61 HG13 -0.02 0.08 -0.29 -0.04 1.21 0.95 1ap4A3 ILE 61 HG23 0.01 -0.05 -0.20 -0.04 0.93 0.65 1ap4A3 ILE 61 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.56 1ap4A3 ASP 62 H -0.02 1.07 0.16 -0.55 8.40 9.06 1ap4A3 ASP 62 HA -0.01 -0.02 0.39 -0.75 4.63 4.24 1ap4A3 ASP 62 HB2 -0.01 -0.07 -0.04 -0.04 2.71 2.55 1ap4A3 ASP 62 HB3 -0.02 0.10 -0.04 -0.04 2.70 2.71 1ap4A3 GLU 63 H -0.03 0.13 -0.86 -0.55 8.60 7.29 1ap4A3 GLU 63 HA -0.04 0.19 0.77 -0.75 4.29 4.45 1ap4A3 GLU 63 HB2 -0.05 0.17 -0.02 -0.04 2.09 2.15 1ap4A3 GLU 63 HB3 -0.08 -0.02 0.01 -0.04 1.99 1.86 1ap4A3 GLU 63 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.24 1ap4A3 GLU 63 HG3 -0.03 -0.03 -0.25 -0.04 2.34 1.99 1ap4A3 VAL 64 H -0.03 0.20 -0.26 -0.55 8.24 7.60 1ap4A3 VAL 64 HA -0.06 0.19 0.77 -0.75 4.13 4.28 1ap4A3 VAL 64 HB -0.05 0.28 0.05 -0.04 2.12 2.36 1ap4A3 VAL 64 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 1ap4A3 VAL 64 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.79 1ap4A3 ASP 65 H -0.01 0.38 0.01 -0.55 8.40 8.23 1ap4A3 ASP 65 HA 0.03 -0.10 0.47 -0.75 4.63 4.27 1ap4A3 ASP 65 HB2 0.01 0.31 0.18 -0.04 2.71 3.17 1ap4A3 ASP 65 HB3 0.01 -0.02 0.16 -0.04 2.70 2.81 1ap4A3 GLU 66 H 0.02 0.10 0.30 -0.55 8.60 8.49 1ap4A3 GLU 66 HA 0.00 0.20 0.39 -0.75 4.29 4.12 1ap4A3 GLU 66 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 1ap4A3 GLU 66 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.92 1ap4A3 GLU 66 HG2 0.01 0.07 0.09 -0.04 2.34 2.47 1ap4A3 GLU 66 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1ap4A3 ASP 67 H 0.02 -0.21 -0.26 -0.55 8.40 7.40 1ap4A3 ASP 67 HA 0.02 0.31 0.84 -0.75 4.63 5.04 1ap4A3 ASP 67 HB2 0.02 0.08 0.01 -0.04 2.71 2.78 1ap4A3 ASP 67 HB3 0.03 0.06 -0.09 -0.04 2.70 2.65 1ap4A3 GLY 68 H 0.02 -0.15 -0.12 -0.55 8.43 7.62 1ap4A3 GLY 68 HA2 0.01 0.03 0.30 -0.51 4.01 3.83 1ap4A3 GLY 68 HA3 0.01 0.22 0.45 -0.51 4.01 4.18 1ap4A3 SER 69 H 0.03 -0.06 -0.14 -0.55 8.46 7.74 1ap4A3 SER 69 HA 0.02 0.18 0.30 -0.75 4.49 4.23 1ap4A3 SER 69 HB2 0.03 0.07 0.04 -0.04 3.95 4.05 1ap4A3 SER 69 HB3 0.04 -0.02 0.04 -0.04 3.93 3.94 1ap4A3 GLY 70 H 0.02 -0.01 -0.56 -0.55 8.43 7.33 1ap4A3 GLY 70 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 1ap4A3 GLY 70 HA3 0.01 0.23 0.73 -0.51 4.01 4.47 1ap4A3 THR 71 H 0.03 0.08 -0.58 -0.55 8.28 7.26 1ap4A3 THR 71 HA 0.02 0.08 0.78 -0.75 4.39 4.52 1ap4A3 THR 71 HB 0.03 -0.05 -0.27 -0.04 4.32 3.99 1ap4A3 THR 71 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1ap4A3 VAL 72 H 0.03 0.40 -0.12 -0.55 8.24 7.99 1ap4A3 VAL 72 HA 0.11 0.07 0.81 -0.75 4.13 4.37 1ap4A3 VAL 72 HB 0.09 0.17 0.23 -0.04 2.12 2.57 1ap4A3 VAL 72 HG13 0.27 -0.00 -0.16 -0.04 0.97 1.03 1ap4A3 VAL 72 HG23 0.05 0.02 -0.24 -0.04 0.95 0.74 1ap4A3 ASP 73 H 0.15 0.11 0.11 -0.55 8.40 8.23 1ap4A3 ASP 73 HA 0.34 0.22 0.69 -0.75 4.63 5.12 1ap4A3 ASP 73 HB2 0.13 0.04 0.05 -0.04 2.71 2.89 1ap4A3 ASP 73 HB3 0.16 -0.15 0.06 -0.04 2.70 2.73 1ap4A3 PHE 74 H 0.35 0.26 0.16 -0.55 8.34 8.56 1ap4A3 PHE 74 HA 0.39 0.10 0.31 -0.75 4.62 4.67 1ap4A3 PHE 74 HB2 -0.18 0.05 0.19 -0.04 3.15 3.17 1ap4A3 PHE 74 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 1ap4A3 PHE 74 HD2 -0.27 -0.01 -0.03 -0.04 7.28 6.93 1ap4A3 PHE 74 HE2 0.07 0.01 -0.03 -0.04 7.38 7.38 1ap4A3 PHE 74 HZ 0.08 0.17 0.08 -0.04 7.32 7.61 1ap4A3 ASP 75 H 0.24 0.03 -0.31 -0.55 8.40 7.81 1ap4A3 ASP 75 HA 0.11 0.13 0.39 -0.75 4.63 4.50 1ap4A3 ASP 75 HB2 0.11 -0.15 0.10 -0.04 2.71 2.72 1ap4A3 ASP 75 HB3 0.08 0.10 0.04 -0.04 2.70 2.88 1ap4A3 GLU 76 H 0.14 -0.04 -0.08 -0.55 8.60 8.07 1ap4A3 GLU 76 HA 0.05 0.15 0.48 -0.75 4.29 4.22 1ap4A3 GLU 76 HB2 0.13 -0.15 0.18 -0.04 2.09 2.20 1ap4A3 GLU 76 HB3 0.06 0.10 -0.06 -0.04 1.99 2.05 1ap4A3 GLU 76 HG2 0.05 -0.11 0.18 -0.04 2.34 2.42 1ap4A3 GLU 76 HG3 0.08 -0.03 0.09 -0.04 2.34 2.44 1ap4A3 PHE 77 H 0.29 0.94 -0.09 -0.55 8.34 8.93 1ap4A3 PHE 77 HA 0.01 -0.01 0.22 -0.75 4.62 4.08 1ap4A3 PHE 77 HB2 0.21 -0.01 -0.35 -0.04 3.15 2.95 1ap4A3 PHE 77 HB3 0.09 0.06 -0.07 -0.04 3.06 3.10 1ap4A3 PHE 77 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.17 1ap4A3 PHE 77 HE2 -0.07 -0.01 -0.08 -0.04 7.38 7.18 1ap4A3 PHE 77 HZ -0.23 0.02 -0.08 -0.04 7.32 6.99 1ap4A3 LEU 78 H 0.05 0.38 -0.58 -0.55 8.37 7.68 1ap4A3 LEU 78 HA -0.12 0.01 0.45 -0.75 4.35 3.93 1ap4A3 LEU 78 HB2 -0.04 0.23 0.22 -0.04 1.64 2.01 1ap4A3 LEU 78 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.59 1ap4A3 LEU 78 HG -0.27 0.00 0.04 -0.04 1.64 1.37 1ap4A3 LEU 78 HD13 -0.15 0.01 0.02 -0.04 0.93 0.76 1ap4A3 LEU 78 HD23 -0.09 -0.01 0.03 -0.04 0.89 0.77 1ap4A3 VAL 79 H -0.01 0.34 0.09 -0.55 8.24 8.12 1ap4A3 VAL 79 HA 0.02 -0.03 0.38 -0.75 4.13 3.74 1ap4A3 VAL 79 HB -0.00 0.05 0.20 -0.04 2.12 2.33 1ap4A3 VAL 79 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.89 1ap4A3 VAL 79 HG23 0.02 -0.02 0.12 -0.04 0.95 1.03 1ap4A3 MET 80 H -0.05 0.59 -0.39 -0.55 8.47 8.08 1ap4A3 MET 80 HA -0.05 0.08 0.33 -0.75 4.52 4.12 1ap4A3 MET 80 HB2 -0.06 0.09 -0.02 -0.04 2.15 2.12 1ap4A3 MET 80 HB3 -0.16 0.02 -0.09 -0.04 2.03 1.76 1ap4A3 MET 80 HG2 -0.04 0.16 0.00 -0.04 2.63 2.71 1ap4A3 MET 80 HG3 -0.01 -0.15 -0.12 -0.04 2.56 2.24 1ap4A3 MET 80 HE3 -0.06 -0.03 -0.13 -0.04 2.10 1.84 1ap4A3 MET 81 H -0.18 0.43 -0.20 -0.55 8.47 7.97 1ap4A3 MET 81 HA -0.12 0.01 0.40 -0.75 4.52 4.06 1ap4A3 MET 81 HB2 -0.14 0.22 0.34 -0.04 2.15 2.54 1ap4A3 MET 81 HB3 -0.02 -0.06 0.04 -0.04 2.03 1.95 1ap4A3 MET 81 HG2 -0.17 -0.06 0.01 -0.04 2.63 2.37 1ap4A3 MET 81 HG3 -0.14 -0.03 0.01 -0.04 2.56 2.35 1ap4A3 MET 81 HE3 -0.48 -0.02 -0.07 -0.04 2.10 1.48 1ap4A3 VAL 82 H -0.03 0.47 0.04 -0.55 8.24 8.17 1ap4A3 VAL 82 HA 0.00 -0.01 0.33 -0.75 4.13 3.70 1ap4A3 VAL 82 HB 0.00 -0.01 -0.00 -0.04 2.12 2.06 1ap4A3 VAL 82 HG13 0.06 0.07 0.10 -0.04 0.97 1.15 1ap4A3 VAL 82 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.84 1ap4A3 ARG 83 H 0.03 0.61 -0.34 -0.55 8.46 8.22 1ap4A3 ARG 83 HA 0.20 0.04 0.44 -0.75 4.34 4.27 1ap4A3 ARG 83 HB2 -0.00 0.22 0.16 -0.04 1.90 2.23 1ap4A3 ARG 83 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.74 1ap4A3 ARG 83 HG2 0.07 -0.03 0.06 -0.04 1.67 1.72 1ap4A3 ARG 83 HG3 0.11 -0.07 0.05 -0.04 1.67 1.72 1ap4A3 ARG 83 HD2 -0.27 -0.10 -0.05 -0.04 3.22 2.76 1ap4A3 ARG 83 HD3 -0.11 0.04 -0.11 -0.04 3.22 3.00 1ap4A3 CYS 84 H -0.01 0.46 -0.44 -0.55 8.50 7.97 1ap4A3 CYS 84 HA -0.01 0.06 0.67 -0.75 4.58 4.56 1ap4A3 CYS 84 HB2 -0.04 0.02 0.08 -0.04 2.97 2.99 1ap4A3 CYS 84 HB3 -0.04 0.09 0.22 -0.04 2.97 3.19 1ap4A3 MET 85 H -0.00 0.49 0.03 -0.55 8.47 8.44 1ap4A3 MET 85 HA -0.00 0.08 0.64 -0.75 4.52 4.49 1ap4A3 MET 85 HB2 0.00 -0.06 0.06 -0.04 2.15 2.11 1ap4A3 MET 85 HB3 0.00 -0.03 -0.00 -0.04 2.03 1.96 1ap4A3 MET 85 HG2 0.00 0.13 0.11 -0.04 2.63 2.83 1ap4A3 MET 85 HG3 -0.00 0.05 -0.23 -0.04 2.56 2.34 1ap4A3 MET 85 HE3 0.02 -0.03 -0.32 -0.04 2.10 1.74 1ap4A3 LYS 86 H 0.02 0.40 -0.23 -0.55 8.42 8.06 1ap4A3 LYS 86 HA -0.01 0.06 0.87 -0.75 4.32 4.49 1ap4A3 LYS 86 HB2 -0.02 -0.10 -0.01 -0.04 1.87 1.70 1ap4A3 LYS 86 HB3 0.00 0.13 0.18 -0.04 1.79 2.06 1ap4A3 LYS 86 HG2 -0.11 -0.08 -0.11 -0.04 1.46 1.12 1ap4A3 LYS 86 HG3 -0.04 0.13 -0.14 -0.04 1.46 1.36 1ap4A3 LYS 86 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1ap4A3 LYS 86 HD3 -0.08 -0.08 -0.04 -0.04 1.68 1.43 1ap4A3 LYS 86 HE2 -0.07 -0.07 0.01 -0.04 2.99 2.82 1ap4A3 LYS 86 HE3 -0.04 0.10 0.01 -0.04 2.99 3.01 1ap4A3 ASP 87 H -0.00 0.09 0.02 -0.55 8.40 7.96 1ap4A3 ASP 87 HA 0.02 0.20 0.67 -0.75 4.63 4.78 1ap4A3 ASP 87 HB2 0.00 -0.14 0.15 -0.04 2.71 2.67 1ap4A3 ASP 87 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 1ap4A3 ASP 88 H -0.01 0.02 0.10 -0.55 8.40 7.96 1ap4A3 ASP 88 HA -0.01 0.16 0.66 -0.75 4.63 4.69 1ap4A3 ASP 88 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.74 1ap4A3 ASP 88 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1ap4A3 SER 89 H -0.02 0.09 0.03 -0.55 8.46 8.01 1ap4A3 SER 89 HA -0.04 0.10 0.20 -0.75 4.49 4.00 1ap4A3 SER 89 HB2 -0.08 0.00 0.03 -0.04 3.95 3.86 1ap4A3 SER 89 HB3 -0.08 0.20 -0.82 -0.04 3.93 3.19