============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 23 0.900 -6.509 136.003 -60.659 -99.200 -91.000 HIS 26 0.900 -0.155 138.123 -65.380 -99.200 -91.000 TYR 28 0.840 -5.901 129.089 -64.462 -99.200 -91.000 HIS 32 0.900 4.293 125.885 -67.235 -99.200 -91.000 TYR 33 0.840 6.270 130.459 -65.081 -99.200 -91.000 TYR 40 0.840 4.906 116.038 -59.261 -99.200 -91.000 HIS 57 0.900 -11.128 131.681 -72.932 -99.200 -91.000 PHE 61 1.000 -13.896 137.840 -72.574 -99.200 -91.000 TYR 90 0.840 -3.952 120.547 -60.455 -99.200 -91.000 TYR 104 0.840 -15.960 135.067 -68.075 -99.200 -91.000 PHE 107 1.000 -19.057 139.887 -66.197 -99.200 -91.000 PHE 123 1.000 -18.979 137.923 -71.727 -99.200 -91.000 HIS 133 0.900 -9.946 126.464 -69.749 -99.200 -91.000 TYR 136 0.840 -6.486 119.325 -66.608 -99.200 -91.000 TYR 137 0.840 -7.698 123.981 -63.824 -99.200 -91.000 HIS 143 0.900 -8.016 111.188 -61.757 -99.200 -91.000 TYR 151 0.840 -3.142 111.764 -60.793 -99.200 -91.000 PHE 169 1.000 10.362 141.354 -85.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nf4P1 GLY 3 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 1nf4P1 GLY 3 HA3 -0.00 -0.15 0.22 -0.51 4.01 3.57 1nf4P1 ASN 4 H -0.00 -0.01 0.10 -0.55 8.53 8.07 1nf4P1 ASN 4 HA 0.00 0.26 0.72 -0.75 4.76 4.98 1nf4P1 ASN 4 HB2 -0.00 -0.11 0.22 -0.04 2.88 2.95 1nf4P1 ASN 4 HB3 -0.00 0.10 0.11 -0.04 2.79 2.96 1nf4P1 ASN 4 HD21 -0.00 0.04 0.04 -0.04 7.03 7.06 1nf4P1 ASN 4 HD22 -0.00 0.08 0.05 -0.04 7.74 7.83 1nf4P1 ARG 5 H 0.00 0.16 0.19 -0.55 8.46 8.26 1nf4P1 ARG 5 HA 0.00 0.18 0.38 -0.75 4.34 4.14 1nf4P1 ARG 5 HB2 0.00 -0.06 0.20 -0.04 1.90 1.99 1nf4P1 ARG 5 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 1nf4P1 ARG 5 HG2 0.00 -0.03 0.14 -0.04 1.67 1.74 1nf4P1 ARG 5 HG3 0.00 0.04 0.08 -0.04 1.67 1.75 1nf4P1 ARG 5 HD2 0.00 0.02 0.02 -0.04 3.22 3.21 1nf4P1 ARG 5 HD3 0.00 0.02 0.05 -0.04 3.22 3.26 1nf4P1 GLU 6 H -0.00 0.06 -0.07 -0.55 8.60 8.04 1nf4P1 GLU 6 HA -0.00 0.15 0.32 -0.75 4.29 4.01 1nf4P1 ASP 7 H -0.00 0.03 -0.24 -0.55 8.40 7.64 1nf4P1 ASP 7 HA -0.01 0.06 0.51 -0.75 4.63 4.45 1nf4P1 ASP 7 HB2 -0.00 -0.09 0.11 -0.04 2.71 2.68 1nf4P1 ASP 7 HB3 -0.00 0.13 0.05 -0.04 2.70 2.84 1nf4P1 ARG 8 H -0.00 0.51 -0.17 -0.55 8.46 8.24 1nf4P1 ARG 8 HA -0.00 0.03 0.45 -0.75 4.34 4.07 1nf4P1 ARG 8 HB2 0.00 0.08 0.17 -0.04 1.90 2.10 1nf4P1 ARG 8 HB3 0.00 0.09 0.08 -0.04 1.80 1.93 1nf4P1 ARG 8 HG2 0.00 0.01 0.03 -0.04 1.67 1.68 1nf4P1 ARG 8 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.52 1nf4P1 ARG 8 HD2 0.00 0.08 -0.15 -0.04 3.22 3.12 1nf4P1 ARG 8 HD3 0.00 -0.12 -0.19 -0.04 3.22 2.87 1nf4P1 LYS 9 H -0.00 0.40 -0.11 -0.55 8.42 8.16 1nf4P1 LYS 9 HA -0.00 0.00 0.47 -0.75 4.32 4.04 1nf4P1 LYS 9 HB2 -0.00 0.06 0.21 -0.04 1.87 2.09 1nf4P1 LYS 9 HB3 -0.00 0.10 0.06 -0.04 1.79 1.91 1nf4P1 LYS 9 HG2 0.00 -0.06 0.10 -0.04 1.46 1.46 1nf4P1 LYS 9 HG3 0.00 0.03 0.10 -0.04 1.46 1.54 1nf4P1 LYS 9 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.57 1nf4P1 LYS 9 HD3 -0.00 0.34 0.11 -0.04 1.68 2.08 1nf4P1 LYS 9 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1nf4P1 LYS 9 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 1nf4P1 ALA 10 H -0.01 0.51 -0.11 -0.55 8.40 8.24 1nf4P1 ALA 10 HA -0.02 -0.00 0.37 -0.75 4.34 3.94 1nf4P1 ALA 10 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1nf4P1 LYS 11 H -0.01 0.66 -0.14 -0.55 8.42 8.36 1nf4P1 LYS 11 HA -0.03 -0.01 0.44 -0.75 4.32 3.97 1nf4P1 LYS 11 HB2 -0.01 0.13 0.13 -0.04 1.87 2.08 1nf4P1 LYS 11 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.70 1nf4P1 LYS 11 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.34 1nf4P1 LYS 11 HG3 -0.01 0.19 0.04 -0.04 1.46 1.64 1nf4P1 LYS 11 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.67 1nf4P1 LYS 11 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1nf4P1 LYS 11 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1nf4P1 LYS 11 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1nf4P1 VAL 12 H -0.01 0.60 -0.10 -0.55 8.24 8.17 1nf4P1 VAL 12 HA -0.02 0.01 0.60 -0.75 4.13 3.97 1nf4P1 VAL 12 HB 0.00 0.12 0.16 -0.04 2.12 2.36 1nf4P1 VAL 12 HG13 0.05 -0.04 -0.06 -0.04 0.97 0.87 1nf4P1 VAL 12 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 1nf4P1 ILE 13 H -0.02 1.00 0.04 -0.55 8.25 8.71 1nf4P1 ILE 13 HA -0.04 -0.05 0.35 -0.75 4.18 3.69 1nf4P1 ILE 13 HB -0.03 0.15 0.12 -0.04 1.89 2.10 1nf4P1 ILE 13 HG12 -0.01 -0.08 -0.00 -0.04 1.49 1.35 1nf4P1 ILE 13 HG13 -0.01 0.08 0.01 -0.04 1.21 1.25 1nf4P1 ILE 13 HG23 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1nf4P1 ILE 13 HD13 -0.01 0.01 -0.26 -0.04 0.88 0.58 1nf4P1 GLU 14 H -0.06 0.47 -0.39 -0.55 8.60 8.07 1nf4P1 GLU 14 HA -0.08 0.01 0.51 -0.75 4.29 3.98 1nf4P1 GLU 14 HB2 -0.05 0.13 0.14 -0.04 2.09 2.27 1nf4P1 GLU 14 HB3 -0.08 0.12 0.12 -0.04 1.99 2.10 1nf4P1 GLU 14 HG2 -0.09 -0.08 -0.03 -0.04 2.34 2.10 1nf4P1 GLU 14 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 1nf4P1 VAL 15 H -0.17 0.44 -0.05 -0.55 8.24 7.91 1nf4P1 VAL 15 HA -0.65 0.04 0.52 -0.75 4.13 3.29 1nf4P1 VAL 15 HB -1.17 -0.10 0.11 -0.04 2.12 0.93 1nf4P1 VAL 15 HG13 -0.17 0.03 0.08 -0.04 0.97 0.86 1nf4P1 VAL 15 HG23 -0.11 0.06 0.11 -0.04 0.95 0.96 1nf4P1 LEU 16 H -0.16 0.61 -0.18 -0.55 8.37 8.09 1nf4P1 LEU 16 HA -0.30 -0.01 0.45 -0.75 4.35 3.74 1nf4P1 LEU 16 HB2 -0.08 0.15 0.11 -0.04 1.64 1.78 1nf4P1 LEU 16 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.46 1nf4P1 LEU 16 HG 0.05 0.01 0.00 -0.04 1.64 1.66 1nf4P1 LEU 16 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.71 1nf4P1 LEU 16 HD23 -0.20 -0.02 0.03 -0.04 0.89 0.66 1nf4P1 ASN 17 H -0.15 0.52 -0.21 -0.55 8.53 8.14 1nf4P1 ASN 17 HA -0.07 0.01 0.63 -0.75 4.76 4.58 1nf4P1 ASN 17 HB2 -0.08 0.25 0.22 -0.04 2.88 3.23 1nf4P1 ASN 17 HB3 -0.05 -0.04 0.05 -0.04 2.79 2.70 1nf4P1 ASN 17 HD21 -0.02 0.26 0.05 -0.04 7.03 7.28 1nf4P1 ASN 17 HD22 -0.04 0.05 0.03 -0.04 7.74 7.74 1nf4P1 LYS 18 H -0.24 0.42 -0.21 -0.55 8.42 7.83 1nf4P1 LYS 18 HA -0.03 0.05 0.54 -0.75 4.32 4.12 1nf4P1 LYS 18 HB2 -0.52 0.13 0.23 -0.04 1.87 1.67 1nf4P1 LYS 18 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 1nf4P1 LYS 18 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1nf4P1 LYS 18 HG3 -0.10 0.04 0.07 -0.04 1.46 1.43 1nf4P1 LYS 18 HD2 -0.19 0.10 -0.13 -0.04 1.69 1.43 1nf4P1 LYS 18 HD3 -0.25 -0.04 0.03 -0.04 1.68 1.38 1nf4P1 LYS 18 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1nf4P1 LYS 18 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1nf4P1 ALA 19 H -0.33 0.64 -0.06 -0.55 8.40 8.10 1nf4P1 ALA 19 HA 0.37 0.01 0.48 -0.75 4.34 4.44 1nf4P1 ALA 19 HB3 -0.59 0.03 0.11 -0.04 1.41 0.92 1nf4P1 ARG 20 H -0.19 0.57 -0.21 -0.55 8.46 8.08 1nf4P1 ARG 20 HA 0.29 -0.03 0.41 -0.75 4.34 4.26 1nf4P1 ARG 20 HB2 0.14 -0.00 0.14 -0.04 1.90 2.14 1nf4P1 ARG 20 HB3 0.01 0.04 0.24 -0.04 1.80 2.05 1nf4P1 ARG 20 HG2 0.08 0.03 -0.24 -0.04 1.67 1.49 1nf4P1 ARG 20 HG3 0.14 -0.09 0.05 -0.04 1.67 1.74 1nf4P1 ARG 20 HD2 0.11 0.04 0.04 -0.04 3.22 3.37 1nf4P1 ARG 20 HD3 0.05 -0.12 0.01 -0.04 3.22 3.12 1nf4P1 ALA 21 H 0.04 0.54 -0.30 -0.55 8.40 8.12 1nf4P1 ALA 21 HA 0.08 0.11 0.45 -0.75 4.34 4.23 1nf4P1 ALA 21 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1nf4P1 MET 22 H 0.16 0.47 -0.27 -0.55 8.47 8.27 1nf4P1 MET 22 HA 0.14 0.01 0.66 -0.75 4.52 4.58 1nf4P1 MET 22 HB2 0.35 0.19 0.24 -0.04 2.15 2.89 1nf4P1 MET 22 HB3 0.19 -0.07 0.07 -0.04 2.03 2.18 1nf4P1 MET 22 HG2 0.10 -0.07 0.05 -0.04 2.63 2.67 1nf4P1 MET 22 HG3 0.17 0.29 0.12 -0.04 2.56 3.11 1nf4P1 MET 22 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1nf4P1 GLU 23 H 0.28 0.60 0.01 -0.55 8.60 8.95 1nf4P1 GLU 23 HA 0.21 -0.02 0.50 -0.75 4.29 4.23 1nf4P1 GLU 23 HB2 0.26 0.13 0.17 -0.04 2.09 2.61 1nf4P1 GLU 23 HB3 0.21 0.04 0.06 -0.04 1.99 2.26 1nf4P1 GLU 23 HG2 0.59 0.21 0.01 -0.04 2.34 3.11 1nf4P1 GLU 23 HG3 0.56 -0.04 -0.19 -0.04 2.34 2.63 1nf4P1 LEU 24 H 0.15 0.69 -0.10 -0.55 8.37 8.56 1nf4P1 LEU 24 HA 0.08 0.00 0.44 -0.75 4.35 4.13 1nf4P1 LEU 24 HB2 0.13 0.08 0.03 -0.04 1.64 1.84 1nf4P1 LEU 24 HB3 0.17 -0.06 -0.07 -0.04 1.64 1.64 1nf4P1 LEU 24 HG 0.11 0.23 -0.01 -0.04 1.64 1.93 1nf4P1 LEU 24 HD13 0.08 0.04 -0.35 -0.04 0.93 0.67 1nf4P1 LEU 24 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 1nf4P1 HIS 25 H 0.20 0.35 -0.29 -0.55 8.41 8.12 1nf4P1 HIS 25 HA 0.08 0.01 0.51 -0.75 4.63 4.48 1nf4P1 HIS 25 HB2 0.03 0.16 0.18 -0.04 3.26 3.59 1nf4P1 HIS 25 HB3 0.03 0.05 0.29 -0.04 3.20 3.53 1nf4P1 HIS 25 HD2 -0.05 0.00 -0.09 -0.04 6.97 6.78 1nf4P1 HIS 25 HE1 -0.01 0.06 -0.18 -0.04 7.75 7.58 1nf4P1 ALA 26 H 0.03 0.59 -0.02 -0.55 8.40 8.45 1nf4P1 ALA 26 HA -0.66 -0.04 0.39 -0.75 4.34 3.28 1nf4P1 ALA 26 HB3 -0.29 0.02 0.11 -0.04 1.41 1.21 1nf4P1 ILE 27 H -0.10 0.64 -0.16 -0.55 8.25 8.08 1nf4P1 ILE 27 HA -0.10 -0.02 0.50 -0.75 4.18 3.81 1nf4P1 ILE 27 HB -0.15 0.15 0.15 -0.04 1.89 2.00 1nf4P1 ILE 27 HG12 -0.06 0.04 0.01 -0.04 1.49 1.43 1nf4P1 ILE 27 HG13 -0.03 0.10 -0.02 -0.04 1.21 1.21 1nf4P1 ILE 27 HG23 -0.26 -0.02 -0.14 -0.04 0.93 0.48 1nf4P1 ILE 27 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.68 1nf4P1 HIS 28 H -0.06 0.50 -0.11 -0.55 8.41 8.20 1nf4P1 HIS 28 HA -0.01 0.01 0.46 -0.75 4.63 4.35 1nf4P1 HIS 28 HB2 -0.08 0.14 0.16 -0.04 3.26 3.44 1nf4P1 HIS 28 HB3 -0.01 -0.07 0.02 -0.04 3.20 3.09 1nf4P1 HIS 28 HD2 0.04 -0.04 0.01 -0.04 6.97 6.94 1nf4P1 HIS 28 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 1nf4P1 GLN 29 H -0.25 0.67 -0.05 -0.55 8.47 8.29 1nf4P1 GLN 29 HA -0.05 -0.01 0.47 -0.75 4.36 4.01 1nf4P1 GLN 29 HB2 -0.57 0.05 0.06 -0.04 2.15 1.64 1nf4P1 GLN 29 HB3 -0.49 0.04 0.14 -0.04 2.02 1.67 1nf4P1 GLN 29 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.29 1nf4P1 GLN 29 HG3 0.05 -0.01 -0.21 -0.04 2.39 2.17 1nf4P1 GLN 29 HE21 0.02 0.39 0.18 -0.04 6.97 7.53 1nf4P1 GLN 29 HE22 0.02 -0.09 0.11 -0.04 7.69 7.69 1nf4P1 TYR 30 H -0.17 0.79 0.03 -0.55 8.29 8.39 1nf4P1 TYR 30 HA -0.07 -0.02 0.50 -0.75 4.56 4.22 1nf4P1 TYR 30 HB2 -0.07 0.15 0.20 -0.04 3.06 3.30 1nf4P1 TYR 30 HB3 -0.04 0.00 0.05 -0.04 2.98 2.95 1nf4P1 TYR 30 HD2 -0.06 -0.05 -0.14 -0.04 7.15 6.86 1nf4P1 TYR 30 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1nf4P1 MET 31 H -0.01 0.68 -0.08 -0.55 8.47 8.52 1nf4P1 MET 31 HA -0.18 0.01 0.50 -0.75 4.52 4.09 1nf4P1 MET 31 HB2 -0.05 0.13 0.16 -0.04 2.15 2.36 1nf4P1 MET 31 HB3 -0.24 -0.07 0.03 -0.04 2.03 1.71 1nf4P1 MET 31 HG2 -0.11 0.11 0.11 -0.04 2.63 2.69 1nf4P1 MET 31 HG3 -0.10 -0.03 0.01 -0.04 2.56 2.40 1nf4P1 MET 31 HE3 -0.25 -0.01 0.01 -0.04 2.10 1.80 1nf4P1 ASN 32 H 0.05 0.58 -0.23 -0.55 8.53 8.38 1nf4P1 ASN 32 HA 0.32 -0.00 0.55 -0.75 4.76 4.87 1nf4P1 ASN 32 HB2 0.12 0.08 0.15 -0.04 2.88 3.19 1nf4P1 ASN 32 HB3 0.06 0.19 0.20 -0.04 2.79 3.20 1nf4P1 ASN 32 HD21 0.08 -0.09 0.01 -0.04 7.03 7.00 1nf4P1 ASN 32 HD22 0.14 0.04 0.03 -0.04 7.74 7.91 1nf4P1 GLN 33 H 0.04 0.51 -0.11 -0.55 8.47 8.36 1nf4P1 GLN 33 HA 0.03 -0.02 0.52 -0.75 4.36 4.13 1nf4P1 GLN 33 HB2 -0.02 0.11 0.09 -0.04 2.15 2.29 1nf4P1 GLN 33 HB3 -0.05 -0.08 0.08 -0.04 2.02 1.92 1nf4P1 GLN 33 HG2 -0.01 -0.08 0.06 -0.04 2.40 2.32 1nf4P1 GLN 33 HG3 0.03 0.39 0.22 -0.04 2.39 2.99 1nf4P1 GLN 33 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.85 1nf4P1 GLN 33 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.62 1nf4P1 HIS 34 H 0.02 0.58 -0.15 -0.55 8.41 8.31 1nf4P1 HIS 34 HA -0.03 -0.01 0.56 -0.75 4.63 4.39 1nf4P1 HIS 34 HB2 -0.12 -0.01 0.05 -0.04 3.26 3.14 1nf4P1 HIS 34 HB3 -0.36 0.12 0.23 -0.04 3.20 3.14 1nf4P1 HIS 34 HD2 -0.75 0.04 -0.08 -0.04 6.97 6.13 1nf4P1 HIS 34 HE1 -0.00 0.01 -0.12 -0.04 7.75 7.59 1nf4P1 TYR 35 H -0.22 0.59 -0.16 -0.55 8.29 7.96 1nf4P1 TYR 35 HA -0.18 0.01 0.42 -0.75 4.56 4.06 1nf4P1 TYR 35 HB2 0.02 0.15 0.18 -0.04 3.06 3.38 1nf4P1 TYR 35 HB3 -0.00 -0.06 0.06 -0.04 2.98 2.94 1nf4P1 TYR 35 HD2 0.05 -0.05 0.02 -0.04 7.15 7.13 1nf4P1 TYR 35 HE2 0.12 -0.04 -0.07 -0.04 6.85 6.81 1nf4P1 SER 36 H 0.07 0.37 -0.22 -0.55 8.46 8.14 1nf4P1 SER 36 HA 0.05 0.06 0.53 -0.75 4.49 4.38 1nf4P1 SER 36 HB2 0.05 0.09 0.14 -0.04 3.95 4.19 1nf4P1 SER 36 HB3 0.05 -0.04 0.03 -0.04 3.93 3.94 1nf4P1 LEU 37 H 0.02 0.72 -0.02 -0.55 8.37 8.54 1nf4P1 LEU 37 HA 0.15 -0.01 0.42 -0.75 4.35 4.15 1nf4P1 LEU 37 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1nf4P1 LEU 37 HB3 0.15 -0.06 -0.02 -0.04 1.64 1.67 1nf4P1 LEU 37 HG 0.09 0.14 0.07 -0.04 1.64 1.89 1nf4P1 LEU 37 HD13 0.14 -0.02 -0.22 -0.04 0.93 0.79 1nf4P1 LEU 37 HD23 0.24 -0.03 -0.02 -0.04 0.89 1.04 1nf4P1 ASP 38 H -0.14 0.71 -0.16 -0.55 8.40 8.27 1nf4P1 ASP 38 HA -0.06 -0.03 0.44 -0.75 4.63 4.23 1nf4P1 ASP 38 HB2 -0.38 0.25 0.14 -0.04 2.71 2.68 1nf4P1 ASP 38 HB3 -0.08 0.06 -0.03 -0.04 2.70 2.60 1nf4P1 ASP 39 H -0.02 0.41 -0.28 -0.55 8.40 7.96 1nf4P1 ASP 39 HA -0.03 0.02 0.50 -0.75 4.63 4.37 1nf4P1 ASP 39 HB2 0.01 0.12 0.21 -0.04 2.71 3.00 1nf4P1 ASP 39 HB3 0.01 0.10 0.20 -0.04 2.70 2.96 1nf4P1 MET 40 H -0.02 0.49 -0.16 -0.55 8.47 8.23 1nf4P1 MET 40 HA -0.13 0.08 0.54 -0.75 4.52 4.26 1nf4P1 MET 40 HB2 0.05 0.01 0.12 -0.04 2.15 2.30 1nf4P1 MET 40 HB3 -0.36 -0.06 0.05 -0.04 2.03 1.62 1nf4P1 MET 40 HG2 0.04 -0.03 0.02 -0.04 2.63 2.63 1nf4P1 MET 40 HG3 0.03 0.07 -0.00 -0.04 2.56 2.61 1nf4P1 MET 40 HE3 0.08 -0.02 -0.14 -0.04 2.10 1.98 1nf4P1 ASP 41 H -0.12 0.27 -0.68 -0.55 8.40 7.32 1nf4P1 ASP 41 HA -0.09 0.07 0.30 -0.75 4.63 4.15 1nf4P1 ASP 41 HB2 -0.13 0.06 -0.15 -0.04 2.71 2.45 1nf4P1 ASP 41 HB3 -0.23 0.12 0.32 -0.04 2.70 2.87 1nf4P1 TYR 42 H -0.04 0.56 -0.09 -0.55 8.29 8.17 1nf4P1 TYR 42 HA -0.01 0.20 0.71 -0.75 4.56 4.71 1nf4P1 TYR 42 HB2 0.04 -0.00 0.14 -0.04 3.06 3.19 1nf4P1 TYR 42 HB3 0.02 -0.11 0.05 -0.04 2.98 2.90 1nf4P1 TYR 42 HD2 0.01 -0.02 -0.11 -0.04 7.15 6.98 1nf4P1 TYR 42 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1nf4P1 GLY 43 H 0.06 0.32 -0.13 -0.55 8.43 8.13 1nf4P1 GLY 43 HA2 0.05 -0.04 0.07 -0.51 4.01 3.58 1nf4P1 GLY 43 HA3 0.04 0.44 -0.07 -0.51 4.01 3.90 1nf4P1 GLU 44 H 0.05 0.16 -0.07 -0.55 8.60 8.20 1nf4P1 GLU 44 HA 0.05 0.14 0.34 -0.75 4.29 4.05 1nf4P1 GLU 44 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 1nf4P1 GLU 44 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 1nf4P1 GLU 44 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1nf4P1 GLU 44 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 1nf4P1 LEU 45 H 0.11 0.15 -0.35 -0.55 8.37 7.73 1nf4P1 LEU 45 HA 0.21 0.03 0.41 -0.75 4.35 4.24 1nf4P1 LEU 45 HB2 0.18 0.15 0.08 -0.04 1.64 2.02 1nf4P1 LEU 45 HB3 0.29 -0.03 -0.01 -0.04 1.64 1.84 1nf4P1 LEU 45 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 1nf4P1 LEU 45 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1nf4P1 LEU 45 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1nf4P1 ALA 46 H 0.13 0.61 -0.08 -0.55 8.40 8.51 1nf4P1 ALA 46 HA 0.16 -0.02 0.41 -0.75 4.34 4.13 1nf4P1 ALA 46 HB3 0.00 0.00 -0.06 -0.04 1.41 1.31 1nf4P1 ALA 47 H 0.10 0.63 -0.17 -0.55 8.40 8.41 1nf4P1 ALA 47 HA 0.07 0.05 0.32 -0.75 4.34 4.04 1nf4P1 ALA 47 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1nf4P1 ASN 48 H 0.04 0.56 -0.01 -0.55 8.53 8.57 1nf4P1 ASN 48 HA -0.13 -0.02 0.37 -0.75 4.76 4.22 1nf4P1 ASN 48 HB2 0.06 0.14 0.16 -0.04 2.88 3.19 1nf4P1 ASN 48 HB3 -0.45 -0.05 -0.01 -0.04 2.79 2.24 1nf4P1 ASN 48 HD21 0.01 -0.03 0.00 -0.04 7.03 6.98 1nf4P1 ASN 48 HD22 0.13 -0.00 -0.01 -0.04 7.74 7.81 1nf4P1 MET 49 H 0.09 0.61 -0.27 -0.55 8.47 8.35 1nf4P1 MET 49 HA -0.02 -0.03 0.50 -0.75 4.52 4.21 1nf4P1 MET 49 HB2 0.14 0.03 0.09 -0.04 2.15 2.37 1nf4P1 MET 49 HB3 0.13 0.14 0.14 -0.04 2.03 2.40 1nf4P1 MET 49 HG2 0.04 -0.06 -0.06 -0.04 2.63 2.52 1nf4P1 MET 49 HG3 0.02 -0.02 -0.13 -0.04 2.56 2.39 1nf4P1 MET 49 HE3 -0.05 -0.00 -0.06 -0.04 2.10 1.95 1nf4P1 LYS 50 H -0.03 0.58 -0.15 -0.55 8.42 8.26 1nf4P1 LYS 50 HA -0.25 -0.03 0.43 -0.75 4.32 3.71 1nf4P1 LYS 50 HB2 -0.93 -0.02 0.12 -0.04 1.87 1.01 1nf4P1 LYS 50 HB3 -0.21 0.21 0.24 -0.04 1.79 1.99 1nf4P1 LYS 50 HG2 -0.17 0.00 -0.18 -0.04 1.46 1.07 1nf4P1 LYS 50 HG3 -0.28 -0.08 0.03 -0.04 1.46 1.08 1nf4P1 LYS 50 HD2 -0.55 -0.01 -0.00 -0.04 1.69 1.08 1nf4P1 LYS 50 HD3 -0.18 0.04 -0.00 -0.04 1.68 1.49 1nf4P1 LYS 50 HE2 -0.09 0.01 -0.04 -0.04 2.99 2.82 1nf4P1 LYS 50 HE3 -0.12 -0.02 -0.02 -0.04 2.99 2.79 1nf4P1 LEU 51 H -0.11 0.65 0.03 -0.55 8.37 8.40 1nf4P1 LEU 51 HA -0.10 0.00 0.42 -0.75 4.35 3.92 1nf4P1 LEU 51 HB2 -0.14 0.09 0.15 -0.04 1.64 1.69 1nf4P1 LEU 51 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.47 1nf4P1 LEU 51 HG -0.07 0.15 -0.00 -0.04 1.64 1.67 1nf4P1 LEU 51 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1nf4P1 LEU 51 HD23 -0.06 0.00 0.03 -0.04 0.89 0.82 1nf4P1 ILE 52 H -0.18 0.58 -0.25 -0.55 8.25 7.85 1nf4P1 ILE 52 HA -0.26 -0.01 0.44 -0.75 4.18 3.59 1nf4P1 ILE 52 HB -0.27 0.17 0.19 -0.04 1.89 1.94 1nf4P1 ILE 52 HG12 -0.60 -0.06 0.03 -0.04 1.49 0.82 1nf4P1 ILE 52 HG13 -0.40 0.06 0.05 -0.04 1.21 0.88 1nf4P1 ILE 52 HG23 -0.52 -0.02 -0.09 -0.04 0.93 0.25 1nf4P1 ILE 52 HD13 -0.67 -0.01 -0.02 -0.04 0.88 0.14 1nf4P1 ALA 53 H -0.07 0.56 -0.15 -0.55 8.40 8.20 1nf4P1 ALA 53 HA 0.10 -0.03 0.46 -0.75 4.34 4.12 1nf4P1 ALA 53 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 1nf4P1 ILE 54 H -0.09 0.57 -0.19 -0.55 8.25 8.00 1nf4P1 ILE 54 HA -0.07 -0.02 0.53 -0.75 4.18 3.86 1nf4P1 ILE 54 HB -0.08 0.19 0.19 -0.04 1.89 2.16 1nf4P1 ILE 54 HG12 -0.07 -0.07 0.02 -0.04 1.49 1.33 1nf4P1 ILE 54 HG13 -0.10 0.19 0.05 -0.04 1.21 1.31 1nf4P1 ILE 54 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.75 1nf4P1 ILE 54 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.72 1nf4P1 ASP 55 H -0.08 0.52 -0.09 -0.55 8.40 8.21 1nf4P1 ASP 55 HA -0.14 0.00 0.55 -0.75 4.63 4.29 1nf4P1 ASP 55 HB2 -0.00 0.27 0.25 -0.04 2.71 3.19 1nf4P1 ASP 55 HB3 -0.02 -0.08 0.00 -0.04 2.70 2.56 1nf4P1 GLU 56 H -0.06 0.55 -0.14 -0.55 8.60 8.41 1nf4P1 GLU 56 HA -0.11 -0.03 0.44 -0.75 4.29 3.83 1nf4P1 GLU 56 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 1nf4P1 GLU 56 HB3 0.08 -0.06 0.11 -0.04 1.99 2.08 1nf4P1 GLU 56 HG2 0.10 0.45 0.14 -0.04 2.34 2.99 1nf4P1 GLU 56 HG3 0.13 -0.06 -0.07 -0.04 2.34 2.29 1nf4P1 MET 57 H -0.07 0.58 -0.07 -0.55 8.47 8.37 1nf4P1 MET 57 HA -0.02 0.00 0.45 -0.75 4.52 4.20 1nf4P1 MET 57 HB2 -0.05 0.13 0.15 -0.04 2.15 2.33 1nf4P1 MET 57 HB3 -0.04 -0.05 0.06 -0.04 2.03 1.96 1nf4P1 MET 57 HG2 -0.06 -0.07 0.04 -0.04 2.63 2.50 1nf4P1 MET 57 HG3 -0.06 0.43 0.14 -0.04 2.56 3.03 1nf4P1 MET 57 HE3 -0.08 -0.02 -0.13 -0.04 2.10 1.83 1nf4P1 ARG 58 H -0.11 0.54 -0.29 -0.55 8.46 8.05 1nf4P1 ARG 58 HA -0.04 -0.01 0.46 -0.75 4.34 3.99 1nf4P1 ARG 58 HB2 -0.08 0.23 0.21 -0.04 1.90 2.21 1nf4P1 ARG 58 HB3 -0.09 0.06 0.10 -0.04 1.80 1.84 1nf4P1 ARG 58 HG2 -0.03 -0.07 0.04 -0.04 1.67 1.58 1nf4P1 ARG 58 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 1nf4P1 ARG 58 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1nf4P1 ARG 58 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 1nf4P1 HIS 59 H -0.16 0.53 -0.06 -0.55 8.41 8.18 1nf4P1 HIS 59 HA -0.34 0.01 0.59 -0.75 4.63 4.13 1nf4P1 HIS 59 HB2 0.02 0.13 0.19 -0.04 3.26 3.56 1nf4P1 HIS 59 HB3 -0.23 -0.07 0.03 -0.04 3.20 2.88 1nf4P1 HIS 59 HD2 -0.10 -0.05 -0.06 -0.04 6.97 6.71 1nf4P1 HIS 59 HE1 0.06 -0.03 -0.12 -0.04 7.75 7.62 1nf4P1 ALA 60 H 0.05 0.62 -0.18 -0.55 8.40 8.35 1nf4P1 ALA 60 HA 0.22 -0.03 0.42 -0.75 4.34 4.20 1nf4P1 ALA 60 HB3 0.08 0.06 0.09 -0.04 1.41 1.60 1nf4P1 GLU 61 H -0.02 0.41 -0.25 -0.55 8.60 8.19 1nf4P1 GLU 61 HA 0.01 0.04 0.51 -0.75 4.29 4.10 1nf4P1 GLU 61 HB2 -0.01 0.04 0.10 -0.04 2.09 2.17 1nf4P1 GLU 61 HB3 -0.03 0.09 0.17 -0.04 1.99 2.18 1nf4P1 GLU 61 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.03 1nf4P1 GLU 61 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 1nf4P1 ASN 62 H -0.11 0.58 -0.08 -0.55 8.53 8.38 1nf4P1 ASN 62 HA -0.08 0.01 0.50 -0.75 4.76 4.45 1nf4P1 ASN 62 HB2 -0.36 0.10 0.18 -0.04 2.88 2.76 1nf4P1 ASN 62 HB3 -0.20 -0.07 0.04 -0.04 2.79 2.51 1nf4P1 ASN 62 HD21 -0.03 -0.07 -0.07 -0.04 7.03 6.82 1nf4P1 ASN 62 HD22 -0.09 -0.06 -0.04 -0.04 7.74 7.51 1nf4P1 PHE 63 H -0.20 0.66 -0.14 -0.55 8.34 8.10 1nf4P1 PHE 63 HA -0.15 -0.01 0.46 -0.75 4.62 4.17 1nf4P1 PHE 63 HB2 -0.04 0.11 0.17 -0.04 3.15 3.35 1nf4P1 PHE 63 HB3 -0.08 0.01 0.04 -0.04 3.06 2.98 1nf4P1 PHE 63 HD2 -0.19 -0.03 -0.10 -0.04 7.28 6.92 1nf4P1 PHE 63 HE2 -0.57 -0.02 -0.12 -0.04 7.38 6.62 1nf4P1 PHE 63 HZ -0.54 -0.02 -0.05 -0.04 7.32 6.67 1nf4P1 ALA 64 H 0.09 0.52 -0.20 -0.55 8.40 8.26 1nf4P1 ALA 64 HA 0.05 -0.03 0.36 -0.75 4.34 3.96 1nf4P1 ALA 64 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 1nf4P1 GLU 65 H 0.01 0.66 -0.10 -0.55 8.60 8.63 1nf4P1 GLU 65 HA 0.00 0.01 0.48 -0.75 4.29 4.03 1nf4P1 GLU 65 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 1nf4P1 GLU 65 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1nf4P1 GLU 65 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 1nf4P1 GLU 65 HG3 -0.01 0.24 0.12 -0.04 2.34 2.64 1nf4P1 ARG 66 H 0.01 0.56 -0.23 -0.55 8.46 8.25 1nf4P1 ARG 66 HA -0.00 0.01 0.49 -0.75 4.34 4.08 1nf4P1 ARG 66 HB2 -0.01 0.00 0.10 -0.04 1.90 1.95 1nf4P1 ARG 66 HB3 0.02 0.12 0.14 -0.04 1.80 2.04 1nf4P1 ARG 66 HG2 -0.00 -0.07 -0.04 -0.04 1.67 1.52 1nf4P1 ARG 66 HG3 0.01 0.01 -0.20 -0.04 1.67 1.44 1nf4P1 ARG 66 HD2 0.00 0.01 0.07 -0.04 3.22 3.26 1nf4P1 ARG 66 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.16 1nf4P1 ILE 67 H 0.02 0.59 -0.17 -0.55 8.25 8.14 1nf4P1 ILE 67 HA -0.00 -0.03 0.32 -0.75 4.18 3.72 1nf4P1 ILE 67 HB 0.02 0.18 0.14 -0.04 1.89 2.18 1nf4P1 ILE 67 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.35 1nf4P1 ILE 67 HG13 0.00 0.07 -0.01 -0.04 1.21 1.24 1nf4P1 ILE 67 HG23 -0.00 0.01 -0.47 -0.04 0.93 0.43 1nf4P1 ILE 67 HD13 -0.00 -0.04 -0.28 -0.04 0.88 0.52 1nf4P1 LYS 68 H 0.01 0.58 -0.16 -0.55 8.42 8.29 1nf4P1 LYS 68 HA 0.00 0.15 0.44 -0.75 4.32 4.16 1nf4P1 LYS 68 HB2 0.00 0.10 0.15 -0.04 1.87 2.08 1nf4P1 LYS 68 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1nf4P1 LYS 68 HG2 0.01 0.17 0.06 -0.04 1.46 1.65 1nf4P1 LYS 68 HG3 0.00 -0.07 0.02 -0.04 1.46 1.37 1nf4P1 LYS 68 HD2 0.00 0.18 0.05 -0.04 1.69 1.88 1nf4P1 LYS 68 HD3 0.00 -0.05 0.04 -0.04 1.68 1.64 1nf4P1 LYS 68 HE2 0.00 -0.04 0.02 -0.04 2.99 2.92 1nf4P1 LYS 68 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1nf4P1 GLU 69 H 0.00 0.49 -0.19 -0.55 8.60 8.35 1nf4P1 GLU 69 HA 0.00 -0.00 0.41 -0.75 4.29 3.94 1nf4P1 GLU 69 HB2 0.00 0.16 0.18 -0.04 2.09 2.39 1nf4P1 GLU 69 HB3 0.00 -0.09 0.06 -0.04 1.99 1.92 1nf4P1 GLU 69 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.31 1nf4P1 GLU 69 HG3 -0.00 0.17 0.10 -0.04 2.34 2.57 1nf4P1 LEU 70 H 0.00 0.35 -0.71 -0.55 8.37 7.46 1nf4P1 LEU 70 HA 0.00 0.10 0.75 -0.75 4.35 4.44 1nf4P1 LEU 70 HB2 -0.00 0.11 0.08 -0.04 1.64 1.78 1nf4P1 LEU 70 HB3 -0.00 -0.10 0.13 -0.04 1.64 1.63 1nf4P1 LEU 70 HG 0.00 0.11 -0.12 -0.04 1.64 1.59 1nf4P1 LEU 70 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 1nf4P1 LEU 70 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1nf4P1 GLY 71 H -0.00 0.47 -0.11 -0.55 8.43 8.24 1nf4P1 GLY 71 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1nf4P1 GLY 71 HA3 -0.00 0.01 0.51 -0.51 4.01 4.02 1nf4P1 GLY 72 H -0.00 0.50 -0.03 -0.55 8.43 8.35 1nf4P1 GLY 72 HA2 -0.01 0.12 0.58 -0.51 4.01 4.19 1nf4P1 GLY 72 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 1nf4P1 GLU 73 H -0.01 0.15 0.09 -0.55 8.60 8.28 1nf4P1 GLU 73 HA 0.00 0.24 0.85 -0.75 4.29 4.63 1nf4P1 GLU 73 HB2 -0.00 0.01 -0.00 -0.04 2.09 2.05 1nf4P1 GLU 73 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.94 1nf4P1 GLU 73 HG2 0.00 -0.07 -0.06 -0.04 2.34 2.18 1nf4P1 GLU 73 HG3 0.00 0.13 -0.22 -0.04 2.34 2.21 1nf4P1 PRO 74 HA 0.01 -0.02 0.48 -0.51 4.44 4.40 1nf4P1 PRO 74 HB2 0.02 0.08 0.05 -0.04 2.28 2.40 1nf4P1 PRO 74 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 1nf4P1 PRO 74 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1nf4P1 PRO 74 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 1nf4P1 PRO 74 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 1nf4P1 PRO 74 HD3 0.01 0.26 0.14 -0.04 3.65 4.01 1nf4P1 THR 75 H 0.01 0.04 0.20 -0.55 8.28 7.98 1nf4P1 THR 75 HA 0.01 0.06 0.30 -0.75 4.39 4.00 1nf4P1 THR 75 HB -0.00 0.04 0.17 -0.04 4.32 4.48 1nf4P1 THR 75 HG23 0.02 0.03 0.00 -0.04 1.22 1.24 1nf4P1 THR 76 H 0.02 0.09 0.14 -0.55 8.28 7.98 1nf4P1 THR 76 HA 0.04 0.25 0.79 -0.75 4.39 4.72 1nf4P1 THR 76 HB 0.03 -0.02 0.19 -0.04 4.32 4.48 1nf4P1 THR 76 HG23 0.02 0.03 -0.12 -0.04 1.22 1.11 1nf4P1 GLN 77 H 0.03 0.09 0.00 -0.55 8.47 8.05 1nf4P1 GLN 77 HA 0.02 0.16 0.89 -0.75 4.36 4.68 1nf4P1 GLN 77 HB2 0.02 -0.08 0.12 -0.04 2.15 2.16 1nf4P1 GLN 77 HB3 0.02 0.12 -0.06 -0.04 2.02 2.05 1nf4P1 GLN 77 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 1nf4P1 GLN 77 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.18 1nf4P1 GLN 77 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.91 1nf4P1 GLN 77 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1nf4P1 LYS 78 H 0.03 0.12 0.10 -0.55 8.42 8.12 1nf4P1 LYS 78 HA 0.10 0.15 0.64 -0.75 4.32 4.46 1nf4P1 LYS 78 HB2 0.15 0.11 -0.09 -0.04 1.87 1.99 1nf4P1 LYS 78 HB3 0.13 -0.04 -0.21 -0.04 1.79 1.63 1nf4P1 LYS 78 HG2 -0.01 -0.08 0.10 -0.04 1.46 1.44 1nf4P1 LYS 78 HG3 0.02 0.07 -0.03 -0.04 1.46 1.48 1nf4P1 LYS 78 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1nf4P1 LYS 78 HD3 -0.23 0.02 -0.04 -0.04 1.68 1.39 1nf4P1 LYS 78 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.86 1nf4P1 LYS 78 HE3 -0.35 -0.03 0.01 -0.04 2.99 2.58 1nf4P1 GLU 79 H 0.11 0.70 0.19 -0.55 8.60 9.06 1nf4P1 GLU 79 HA 0.01 0.04 0.63 -0.75 4.29 4.21 1nf4P1 GLU 79 HB2 0.03 0.00 -0.04 -0.04 2.09 2.05 1nf4P1 GLU 79 HB3 0.05 0.00 -0.16 -0.04 1.99 1.84 1nf4P1 GLU 79 HG2 -0.07 0.00 -0.22 -0.04 2.34 2.02 1nf4P1 GLU 79 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1nf4P1 GLY 80 H -0.02 0.08 0.13 -0.55 8.43 8.07 1nf4P1 GLY 80 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 1nf4P1 GLY 80 HA3 -0.15 0.05 0.24 -0.51 4.01 3.64 1nf4P1 LYS 81 H -0.01 0.10 0.14 -0.55 8.42 8.10 1nf4P1 LYS 81 HA 0.08 0.28 1.09 -0.75 4.32 5.02 1nf4P1 LYS 81 HB2 0.02 -0.07 0.01 -0.04 1.87 1.79 1nf4P1 LYS 81 HB3 0.03 0.08 -0.10 -0.04 1.79 1.76 1nf4P1 LYS 81 HG2 0.01 0.01 -0.09 -0.04 1.46 1.36 1nf4P1 LYS 81 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 1nf4P1 LYS 81 HD2 0.02 0.09 0.09 -0.04 1.69 1.85 1nf4P1 LYS 81 HD3 0.04 -0.18 0.25 -0.04 1.68 1.75 1nf4P1 LYS 81 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1nf4P1 LYS 81 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1nf4P1 VAL 82 H 0.07 0.13 0.13 -0.55 8.24 8.02 1nf4P1 VAL 82 HA 0.10 0.07 0.54 -0.75 4.13 4.08 1nf4P1 VAL 82 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1nf4P1 VAL 82 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1nf4P1 VAL 82 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.84 1nf4P1 VAL 83 H 0.06 0.17 0.17 -0.55 8.24 8.09 1nf4P1 VAL 83 HA 0.03 0.10 0.72 -0.75 4.13 4.22 1nf4P1 VAL 83 HB 0.03 -0.03 0.15 -0.04 2.12 2.23 1nf4P1 VAL 83 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1nf4P1 VAL 83 HG23 0.05 0.03 -0.01 -0.04 0.95 0.97 1nf4P1 THR 84 H 0.03 0.18 0.11 -0.55 8.28 8.05 1nf4P1 THR 84 HA 0.04 0.17 0.79 -0.75 4.39 4.63 1nf4P1 THR 84 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 1nf4P1 THR 84 HG23 0.04 0.04 -0.14 -0.04 1.22 1.12 1nf4P1 GLY 85 H 0.04 0.15 0.11 -0.55 8.43 8.18 1nf4P1 GLY 85 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 1nf4P1 GLY 85 HA3 0.02 0.06 0.40 -0.51 4.01 3.99 1nf4P1 GLN 86 H 0.02 0.05 -0.28 -0.55 8.47 7.71 1nf4P1 GLN 86 HA 0.02 0.11 0.61 -0.75 4.36 4.34 1nf4P1 GLN 86 HB2 -0.00 -0.02 -0.02 -0.04 2.15 2.06 1nf4P1 GLN 86 HB3 -0.00 -0.05 -0.09 -0.04 2.02 1.83 1nf4P1 GLN 86 HG2 0.01 -0.01 -0.16 -0.04 2.40 2.20 1nf4P1 GLN 86 HG3 0.01 0.01 -0.41 -0.04 2.39 1.96 1nf4P1 GLN 86 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1nf4P1 GLN 86 HE22 0.00 -0.03 -0.08 -0.04 7.69 7.55 1nf4P1 ALA 87 H 0.02 0.12 0.16 -0.55 8.40 8.16 1nf4P1 ALA 87 HA 0.04 0.14 0.49 -0.75 4.34 4.27 1nf4P1 ALA 87 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1nf4P1 VAL 88 H 0.07 0.18 0.15 -0.55 8.24 8.09 1nf4P1 VAL 88 HA 0.11 0.09 0.34 -0.75 4.13 3.92 1nf4P1 VAL 88 HB 0.07 0.02 0.14 -0.04 2.12 2.31 1nf4P1 VAL 88 HG13 0.15 0.00 -0.11 -0.04 0.97 0.98 1nf4P1 VAL 88 HG23 0.12 0.02 0.06 -0.04 0.95 1.11 1nf4P1 PRO 89 HA 0.10 0.09 0.40 -0.51 4.44 4.52 1nf4P1 PRO 89 HB2 0.03 0.04 -0.08 -0.04 2.28 2.23 1nf4P1 PRO 89 HB3 0.03 0.09 0.05 -0.04 2.02 2.14 1nf4P1 PRO 89 HG2 0.03 0.08 0.03 -0.04 2.03 2.12 1nf4P1 PRO 89 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 1nf4P1 PRO 89 HD2 0.05 -0.02 -0.10 -0.04 3.68 3.57 1nf4P1 PRO 89 HD3 0.05 0.11 0.13 -0.04 3.65 3.90 1nf4P1 VAL 90 H 0.03 0.12 -0.38 -0.55 8.24 7.46 1nf4P1 VAL 90 HA 0.01 0.05 0.46 -0.75 4.13 3.89 1nf4P1 VAL 90 HB 0.01 0.07 0.08 -0.04 2.12 2.24 1nf4P1 VAL 90 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 1nf4P1 VAL 90 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 1nf4P1 ILE 91 H -0.02 0.62 -0.18 -0.55 8.25 8.12 1nf4P1 ILE 91 HA -0.15 0.01 0.34 -0.75 4.18 3.62 1nf4P1 ILE 91 HB -0.18 0.19 0.16 -0.04 1.89 2.02 1nf4P1 ILE 91 HG12 -0.10 -0.05 -0.00 -0.04 1.49 1.30 1nf4P1 ILE 91 HG13 -0.04 0.09 -0.19 -0.04 1.21 1.02 1nf4P1 ILE 91 HG23 -0.84 -0.01 -0.17 -0.04 0.93 -0.14 1nf4P1 ILE 91 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1nf4P1 TYR 92 H 0.08 0.40 -0.15 -0.55 8.29 8.07 1nf4P1 TYR 92 HA -0.12 0.05 0.54 -0.75 4.56 4.27 1nf4P1 TYR 92 HB2 -0.03 0.03 0.09 -0.04 3.06 3.12 1nf4P1 TYR 92 HB3 -0.02 0.11 0.11 -0.04 2.98 3.14 1nf4P1 TYR 92 HD2 0.12 0.14 0.05 -0.04 7.15 7.41 1nf4P1 TYR 92 HE2 0.16 -0.00 -0.03 -0.04 6.85 6.93 1nf4P1 GLU 93 H 0.04 0.54 -0.10 -0.55 8.60 8.54 1nf4P1 GLU 93 HA 0.02 0.03 0.47 -0.75 4.29 4.05 1nf4P1 GLU 93 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1nf4P1 GLU 93 HB3 0.01 0.09 0.23 -0.04 1.99 2.28 1nf4P1 GLU 93 HG2 -0.00 -0.01 -0.64 -0.04 2.34 1.64 1nf4P1 GLU 93 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 1nf4P1 SER 94 H -0.04 0.83 0.01 -0.55 8.46 8.71 1nf4P1 SER 94 HA -0.02 0.02 0.49 -0.75 4.49 4.23 1nf4P1 SER 94 HB2 -0.02 -0.00 -0.08 -0.04 3.95 3.81 1nf4P1 SER 94 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 1nf4P1 ASP 95 H -0.19 0.52 -0.27 -0.55 8.40 7.91 1nf4P1 ASP 95 HA -0.14 -0.01 0.48 -0.75 4.63 4.21 1nf4P1 ASP 95 HB2 -0.75 0.09 0.22 -0.04 2.71 2.23 1nf4P1 ASP 95 HB3 -1.97 -0.06 0.03 -0.04 2.70 0.65 1nf4P1 ALA 96 H -0.06 0.69 -0.10 -0.55 8.40 8.38 1nf4P1 ALA 96 HA 0.14 -0.00 0.55 -0.75 4.34 4.27 1nf4P1 ALA 96 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 1nf4P1 ASP 97 H 0.00 0.55 -0.12 -0.55 8.40 8.27 1nf4P1 ASP 97 HA 0.01 -0.00 0.42 -0.75 4.63 4.31 1nf4P1 ASP 97 HB2 0.00 0.09 0.18 -0.04 2.71 2.94 1nf4P1 ASP 97 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1nf4P1 GLN 98 H 0.02 0.73 -0.09 -0.55 8.47 8.59 1nf4P1 GLN 98 HA 0.03 -0.02 0.48 -0.75 4.36 4.09 1nf4P1 GLN 98 HB2 0.06 0.04 0.12 -0.04 2.15 2.34 1nf4P1 GLN 98 HB3 0.10 0.09 0.15 -0.04 2.02 2.32 1nf4P1 GLN 98 HG2 0.12 -0.01 -0.11 -0.04 2.40 2.36 1nf4P1 GLN 98 HG3 0.06 -0.07 0.06 -0.04 2.39 2.40 1nf4P1 GLN 98 HE21 0.46 0.02 -0.04 -0.04 6.97 7.37 1nf4P1 GLN 98 HE22 0.06 -0.02 -0.00 -0.04 7.69 7.69 1nf4P1 GLU 99 H 0.11 0.62 -0.12 -0.55 8.60 8.66 1nf4P1 GLU 99 HA 0.13 0.01 0.53 -0.75 4.29 4.21 1nf4P1 GLU 99 HB2 0.19 0.07 0.16 -0.04 2.09 2.48 1nf4P1 GLU 99 HB3 0.18 -0.02 0.05 -0.04 1.99 2.16 1nf4P1 GLU 99 HG2 0.35 0.11 0.04 -0.04 2.34 2.80 1nf4P1 GLU 99 HG3 0.54 -0.02 -0.19 -0.04 2.34 2.63 1nf4P1 ASP 100 H 0.05 0.64 -0.11 -0.55 8.40 8.44 1nf4P1 ASP 100 HA 0.02 -0.01 0.41 -0.75 4.63 4.30 1nf4P1 ASP 100 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 1nf4P1 ASP 100 HB3 0.01 0.15 0.19 -0.04 2.70 3.01 1nf4P1 ALA 101 H -0.00 0.59 -0.13 -0.55 8.40 8.31 1nf4P1 ALA 101 HA -0.05 -0.00 0.42 -0.75 4.34 3.96 1nf4P1 ALA 101 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1nf4P1 THR 102 H -0.06 0.51 -0.24 -0.55 8.28 7.94 1nf4P1 THR 102 HA -0.29 -0.02 0.40 -0.75 4.39 3.72 1nf4P1 THR 102 HB -0.11 0.18 0.24 -0.04 4.32 4.60 1nf4P1 THR 102 HG23 -0.77 -0.03 -0.11 -0.04 1.22 0.28 1nf4P1 ILE 103 H -0.10 0.56 -0.17 -0.55 8.25 7.99 1nf4P1 ILE 103 HA -0.05 -0.02 0.39 -0.75 4.18 3.75 1nf4P1 ILE 103 HB -0.02 0.18 0.17 -0.04 1.89 2.17 1nf4P1 ILE 103 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 1nf4P1 ILE 103 HG13 -0.01 0.02 0.05 -0.04 1.21 1.23 1nf4P1 ILE 103 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.76 1nf4P1 ILE 103 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.66 1nf4P1 GLU 104 H -0.08 0.49 -0.19 -0.55 8.60 8.28 1nf4P1 GLU 104 HA -0.07 0.02 0.50 -0.75 4.29 3.99 1nf4P1 GLU 104 HB2 -0.08 0.21 0.26 -0.04 2.09 2.43 1nf4P1 GLU 104 HB3 -0.08 -0.05 -0.00 -0.04 1.99 1.81 1nf4P1 GLU 104 HG2 -0.04 0.14 0.05 -0.04 2.34 2.46 1nf4P1 GLU 104 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.23 1nf4P1 ALA 105 H -0.17 0.71 0.00 -0.55 8.40 8.39 1nf4P1 ALA 105 HA -0.36 0.00 0.44 -0.75 4.34 3.67 1nf4P1 ALA 105 HB3 -0.29 0.02 0.13 -0.04 1.41 1.22 1nf4P1 TYR 106 H -0.12 1.00 0.06 -0.55 8.29 8.69 1nf4P1 TYR 106 HA -0.41 -0.04 0.40 -0.75 4.56 3.76 1nf4P1 TYR 106 HB2 0.04 0.09 0.11 -0.04 3.06 3.26 1nf4P1 TYR 106 HB3 0.21 -0.06 0.05 -0.04 2.98 3.14 1nf4P1 TYR 106 HD2 0.10 -0.06 -0.09 -0.04 7.15 7.07 1nf4P1 TYR 106 HE2 0.30 -0.02 -0.00 -0.04 6.85 7.09 1nf4P1 SER 107 H -0.07 0.50 -0.42 -0.55 8.46 7.92 1nf4P1 SER 107 HA -0.02 -0.01 0.50 -0.75 4.49 4.21 1nf4P1 SER 107 HB2 -0.06 0.12 0.18 -0.04 3.95 4.15 1nf4P1 SER 107 HB3 -0.03 -0.09 0.10 -0.04 3.93 3.87 1nf4P1 GLN 108 H -0.22 0.45 -0.20 -0.55 8.47 7.95 1nf4P1 GLN 108 HA -0.08 0.04 0.67 -0.75 4.36 4.25 1nf4P1 GLN 108 HB2 -0.24 0.15 0.22 -0.04 2.15 2.24 1nf4P1 GLN 108 HB3 -0.08 -0.05 0.02 -0.04 2.02 1.86 1nf4P1 GLN 108 HG2 -0.05 -0.04 0.06 -0.04 2.40 2.32 1nf4P1 GLN 108 HG3 -0.08 0.02 0.01 -0.04 2.39 2.30 1nf4P1 GLN 108 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.87 1nf4P1 GLN 108 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.60 1nf4P1 PHE 109 H -0.43 0.49 -0.00 -0.55 8.34 7.84 1nf4P1 PHE 109 HA -0.24 0.02 0.42 -0.75 4.62 4.07 1nf4P1 PHE 109 HB2 -1.16 0.06 0.14 -0.04 3.15 2.15 1nf4P1 PHE 109 HB3 -0.81 -0.06 0.01 -0.04 3.06 2.16 1nf4P1 PHE 109 HD2 -0.23 -0.03 -0.02 -0.04 7.28 6.95 1nf4P1 PHE 109 HE2 0.05 -0.03 -0.05 -0.04 7.38 7.31 1nf4P1 PHE 109 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1nf4P1 LEU 110 H -0.27 0.61 -0.23 -0.55 8.37 7.93 1nf4P1 LEU 110 HA -0.04 -0.01 0.45 -0.75 4.35 3.98 1nf4P1 LEU 110 HB2 -0.03 0.14 0.14 -0.04 1.64 1.85 1nf4P1 LEU 110 HB3 -0.02 0.14 0.10 -0.04 1.64 1.81 1nf4P1 LEU 110 HG 0.12 -0.05 0.15 -0.04 1.64 1.82 1nf4P1 LEU 110 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.93 1nf4P1 LEU 110 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 1nf4P1 LYS 111 H -0.05 0.43 -0.21 -0.55 8.42 8.03 1nf4P1 LYS 111 HA -0.00 -0.02 0.47 -0.75 4.32 4.01 1nf4P1 LYS 111 HB2 -0.03 0.12 0.22 -0.04 1.87 2.14 1nf4P1 LYS 111 HB3 -0.02 0.15 0.19 -0.04 1.79 2.07 1nf4P1 LYS 111 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1nf4P1 LYS 111 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1nf4P1 LYS 111 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1nf4P1 LYS 111 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 1nf4P1 LYS 111 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1nf4P1 LYS 111 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1nf4P1 VAL 112 H -0.01 0.53 -0.16 -0.55 8.24 8.06 1nf4P1 VAL 112 HA 0.00 0.00 0.45 -0.75 4.13 3.83 1nf4P1 VAL 112 HB -0.00 0.21 0.18 -0.04 2.12 2.46 1nf4P1 VAL 112 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 1nf4P1 VAL 112 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 1nf4P1 CYS 113 H -0.00 0.45 -0.23 -0.55 8.50 8.16 1nf4P1 CYS 113 HA 0.03 0.01 0.47 -0.75 4.58 4.34 1nf4P1 CYS 113 HB2 0.08 0.16 0.17 -0.04 2.97 3.33 1nf4P1 CYS 113 HB3 0.08 -0.01 0.01 -0.04 2.97 3.02 1nf4P1 LYS 114 H 0.02 0.58 -0.04 -0.55 8.42 8.42 1nf4P1 LYS 114 HA 0.02 -0.06 0.39 -0.75 4.32 3.92 1nf4P1 LYS 114 HB2 0.01 0.11 0.14 -0.04 1.87 2.09 1nf4P1 LYS 114 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1nf4P1 LYS 114 HG2 0.03 -0.09 0.00 -0.04 1.46 1.36 1nf4P1 LYS 114 HG3 0.02 0.16 0.02 -0.04 1.46 1.62 1nf4P1 LYS 114 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1nf4P1 LYS 114 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 1nf4P1 LYS 114 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 1nf4P1 LYS 114 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1nf4P1 GLU 115 H 0.01 0.62 -0.08 -0.55 8.60 8.60 1nf4P1 GLU 115 HA 0.01 -0.00 0.44 -0.75 4.29 3.98 1nf4P1 GLU 115 HB2 0.00 0.08 0.19 -0.04 2.09 2.33 1nf4P1 GLU 115 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 1nf4P1 GLU 115 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1nf4P1 GLU 115 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1nf4P1 GLN 116 H 0.01 0.50 -0.24 -0.55 8.47 8.20 1nf4P1 GLN 116 HA 0.01 0.12 0.57 -0.75 4.36 4.31 1nf4P1 GLN 116 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1nf4P1 GLN 116 HB3 0.01 -0.09 0.19 -0.04 2.02 2.08 1nf4P1 GLN 116 HG2 0.00 0.26 0.06 -0.04 2.40 2.68 1nf4P1 GLN 116 HG3 -0.00 -0.09 -0.01 -0.04 2.39 2.24 1nf4P1 GLN 116 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.85 1nf4P1 GLN 116 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 1nf4P1 GLY 117 H 0.01 0.48 -0.68 -0.55 8.43 7.70 1nf4P1 GLY 117 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1nf4P1 GLY 117 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 1nf4P1 ASP 118 H 0.02 0.73 -0.14 -0.55 8.40 8.47 1nf4P1 ASP 118 HA 0.02 0.17 0.92 -0.75 4.63 4.98 1nf4P1 ASP 118 HB2 0.02 0.18 -0.08 -0.04 2.71 2.78 1nf4P1 ASP 118 HB3 0.04 -0.04 0.18 -0.04 2.70 2.84 1nf4P1 ILE 119 H 0.02 0.34 -0.03 -0.55 8.25 8.03 1nf4P1 ILE 119 HA 0.03 0.09 0.33 -0.75 4.18 3.88 1nf4P1 ILE 119 HB 0.02 0.00 0.10 -0.04 1.89 1.97 1nf4P1 ILE 119 HG12 0.02 0.09 -0.00 -0.04 1.49 1.55 1nf4P1 ILE 119 HG13 0.01 0.03 0.01 -0.04 1.21 1.22 1nf4P1 ILE 119 HG23 0.02 0.01 -0.08 -0.04 0.93 0.83 1nf4P1 ILE 119 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 1nf4P1 VAL 120 H 0.02 0.16 -0.08 -0.55 8.24 7.79 1nf4P1 VAL 120 HA 0.02 0.09 0.38 -0.75 4.13 3.86 1nf4P1 VAL 120 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1nf4P1 VAL 120 HG13 0.00 0.01 -0.11 -0.04 0.97 0.84 1nf4P1 VAL 120 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1nf4P1 THR 121 H 0.04 0.14 -0.28 -0.55 8.28 7.64 1nf4P1 THR 121 HA 0.03 0.07 0.43 -0.75 4.39 4.17 1nf4P1 THR 121 HB 0.10 0.10 0.03 -0.04 4.32 4.51 1nf4P1 THR 121 HG23 0.12 0.00 -0.02 -0.04 1.22 1.29 1nf4P1 ALA 122 H 0.08 0.48 -0.21 -0.55 8.40 8.21 1nf4P1 ALA 122 HA 0.20 0.01 0.48 -0.75 4.34 4.28 1nf4P1 ALA 122 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 1nf4P1 ARG 123 H 0.06 0.49 -0.24 -0.55 8.46 8.22 1nf4P1 ARG 123 HA 0.05 0.00 0.40 -0.75 4.34 4.05 1nf4P1 ARG 123 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 1nf4P1 ARG 123 HB3 0.02 0.13 0.16 -0.04 1.80 2.08 1nf4P1 ARG 123 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 1nf4P1 ARG 123 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.45 1nf4P1 ARG 123 HD2 0.02 -0.08 0.10 -0.04 3.22 3.23 1nf4P1 ARG 123 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1nf4P1 LEU 124 H 0.02 0.47 -0.12 -0.55 8.37 8.19 1nf4P1 LEU 124 HA -0.06 0.01 0.51 -0.75 4.35 4.05 1nf4P1 LEU 124 HB2 -0.06 0.05 0.12 -0.04 1.64 1.72 1nf4P1 LEU 124 HB3 -0.11 0.11 0.16 -0.04 1.64 1.77 1nf4P1 LEU 124 HG -0.27 -0.03 -0.18 -0.04 1.64 1.11 1nf4P1 LEU 124 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.72 1nf4P1 LEU 124 HD23 -0.09 0.00 -0.10 -0.04 0.89 0.66 1nf4P1 PHE 125 H 0.13 0.55 -0.15 -0.55 8.34 8.32 1nf4P1 PHE 125 HA 0.09 -0.01 0.44 -0.75 4.62 4.38 1nf4P1 PHE 125 HB2 0.05 0.14 0.19 -0.04 3.15 3.49 1nf4P1 PHE 125 HB3 0.07 -0.00 -0.01 -0.04 3.06 3.08 1nf4P1 PHE 125 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.23 1nf4P1 PHE 125 HE2 -0.48 -0.02 -0.05 -0.04 7.38 6.79 1nf4P1 PHE 125 HZ -0.50 0.01 -0.15 -0.04 7.32 6.65 1nf4P1 GLU 126 H 0.15 0.55 -0.15 -0.55 8.60 8.59 1nf4P1 GLU 126 HA 0.10 0.00 0.42 -0.75 4.29 4.07 1nf4P1 GLU 126 HB2 0.08 0.10 0.14 -0.04 2.09 2.36 1nf4P1 GLU 126 HB3 0.05 0.10 0.16 -0.04 1.99 2.26 1nf4P1 GLU 126 HG2 0.04 -0.02 -0.10 -0.04 2.34 2.21 1nf4P1 GLU 126 HG3 0.05 -0.03 0.05 -0.04 2.34 2.36 1nf4P1 ARG 127 H 0.02 0.61 -0.07 -0.55 8.46 8.47 1nf4P1 ARG 127 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1nf4P1 ARG 127 HB2 -0.04 0.10 0.15 -0.04 1.90 2.06 1nf4P1 ARG 127 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 1nf4P1 ARG 127 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 1nf4P1 ARG 127 HG3 -0.00 0.23 0.09 -0.04 1.67 1.94 1nf4P1 ARG 127 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1nf4P1 ARG 127 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1nf4P1 ILE 128 H -0.04 0.55 -0.16 -0.55 8.25 8.05 1nf4P1 ILE 128 HA -0.20 0.02 0.52 -0.75 4.18 3.76 1nf4P1 ILE 128 HB -0.09 0.12 0.17 -0.04 1.89 2.05 1nf4P1 ILE 128 HG12 -0.47 -0.05 0.02 -0.04 1.49 0.96 1nf4P1 ILE 128 HG13 -0.27 0.12 0.07 -0.04 1.21 1.09 1nf4P1 ILE 128 HG23 -0.34 -0.02 -0.08 -0.04 0.93 0.44 1nf4P1 ILE 128 HD13 -0.81 -0.02 -0.00 -0.04 0.88 0.00 1nf4P1 ILE 129 H 0.12 0.75 -0.08 -0.55 8.25 8.48 1nf4P1 ILE 129 HA 0.15 -0.03 0.49 -0.75 4.18 4.04 1nf4P1 ILE 129 HB 0.12 0.19 0.20 -0.04 1.89 2.36 1nf4P1 ILE 129 HG12 0.19 -0.05 0.03 -0.04 1.49 1.62 1nf4P1 ILE 129 HG13 0.38 -0.01 0.03 -0.04 1.21 1.57 1nf4P1 ILE 129 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 1nf4P1 ILE 129 HD13 0.15 -0.01 -0.27 -0.04 0.88 0.72 1nf4P1 GLU 130 H 0.03 0.54 -0.18 -0.55 8.60 8.44 1nf4P1 GLU 130 HA 0.01 -0.00 0.47 -0.75 4.29 4.01 1nf4P1 GLU 130 HB2 0.00 0.24 0.16 -0.04 2.09 2.45 1nf4P1 GLU 130 HB3 0.01 -0.07 0.05 -0.04 1.99 1.93 1nf4P1 GLU 130 HG2 0.03 -0.02 0.09 -0.04 2.34 2.39 1nf4P1 GLU 130 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 1nf4P1 GLU 131 H -0.02 0.37 -0.31 -0.55 8.60 8.08 1nf4P1 GLU 131 HA -0.07 0.02 0.55 -0.75 4.29 4.04 1nf4P1 GLU 131 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 1nf4P1 GLU 131 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1nf4P1 GLU 131 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1nf4P1 GLU 131 HG3 -0.00 0.32 0.11 -0.04 2.34 2.72 1nf4P1 GLU 132 H -0.02 0.56 -0.06 -0.55 8.60 8.53 1nf4P1 GLU 132 HA -0.10 -0.00 0.49 -0.75 4.29 3.92 1nf4P1 GLU 132 HB2 0.04 0.10 0.14 -0.04 2.09 2.33 1nf4P1 GLU 132 HB3 0.08 -0.06 0.12 -0.04 1.99 2.09 1nf4P1 GLU 132 HG2 0.08 0.50 0.10 -0.04 2.34 2.98 1nf4P1 GLU 132 HG3 0.10 -0.06 -0.05 -0.04 2.34 2.29 1nf4P1 GLN 133 H -0.01 0.51 -0.33 -0.55 8.47 8.10 1nf4P1 GLN 133 HA 0.04 -0.02 0.43 -0.75 4.36 4.05 1nf4P1 GLN 133 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 1nf4P1 GLN 133 HB3 0.01 0.26 0.16 -0.04 2.02 2.40 1nf4P1 GLN 133 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 1nf4P1 GLN 133 HG3 0.02 -0.02 -0.14 -0.04 2.39 2.21 1nf4P1 GLN 133 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1nf4P1 GLN 133 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 1nf4P1 ALA 134 H -0.04 0.36 -0.27 -0.55 8.40 7.90 1nf4P1 ALA 134 HA 0.03 0.02 0.56 -0.75 4.34 4.21 1nf4P1 ALA 134 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1nf4P1 HIS 135 H -0.05 0.44 -0.13 -0.55 8.41 8.13 1nf4P1 HIS 135 HA -0.11 0.03 0.55 -0.75 4.63 4.34 1nf4P1 HIS 135 HB2 0.15 0.16 0.20 -0.04 3.26 3.73 1nf4P1 HIS 135 HB3 0.11 -0.06 0.03 -0.04 3.20 3.24 1nf4P1 HIS 135 HD2 -0.06 -0.05 -0.07 -0.04 6.97 6.75 1nf4P1 HIS 135 HE1 0.08 -0.04 -0.06 -0.04 7.75 7.68 1nf4P1 LEU 136 H 0.16 0.65 -0.06 -0.55 8.37 8.57 1nf4P1 LEU 136 HA 0.26 -0.00 0.44 -0.75 4.35 4.29 1nf4P1 LEU 136 HB2 0.13 0.02 0.05 -0.04 1.64 1.80 1nf4P1 LEU 136 HB3 0.08 0.10 0.18 -0.04 1.64 1.97 1nf4P1 LEU 136 HG 0.06 -0.01 -0.22 -0.04 1.64 1.44 1nf4P1 LEU 136 HD13 0.09 -0.03 0.07 -0.04 0.93 1.03 1nf4P1 LEU 136 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 1nf4P1 THR 137 H 0.07 0.63 -0.04 -0.55 8.28 8.40 1nf4P1 THR 137 HA 0.03 -0.02 0.48 -0.75 4.39 4.12 1nf4P1 THR 137 HB 0.05 0.10 0.17 -0.04 4.32 4.61 1nf4P1 THR 137 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1nf4P1 TYR 138 H 0.12 0.55 -0.25 -0.55 8.29 8.16 1nf4P1 TYR 138 HA -0.04 -0.03 0.34 -0.75 4.56 4.08 1nf4P1 TYR 138 HB2 -0.09 0.02 0.12 -0.04 3.06 3.07 1nf4P1 TYR 138 HB3 -0.26 0.14 0.19 -0.04 2.98 3.02 1nf4P1 TYR 138 HD2 -0.46 0.03 -0.06 -0.04 7.15 6.62 1nf4P1 TYR 138 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 1nf4P1 TYR 139 H 0.04 0.58 -0.15 -0.55 8.29 8.21 1nf4P1 TYR 139 HA -0.07 -0.02 0.49 -0.75 4.56 4.21 1nf4P1 TYR 139 HB2 0.07 0.11 0.11 -0.04 3.06 3.32 1nf4P1 TYR 139 HB3 0.08 -0.01 0.03 -0.04 2.98 3.04 1nf4P1 TYR 139 HD2 0.22 -0.03 -0.12 -0.04 7.15 7.18 1nf4P1 TYR 139 HE2 -0.07 -0.02 -0.05 -0.04 6.85 6.66 1nf4P1 GLU 140 H 0.07 0.68 -0.02 -0.55 8.60 8.79 1nf4P1 GLU 140 HA -0.00 -0.00 0.53 -0.75 4.29 4.06 1nf4P1 GLU 140 HB2 -0.01 0.13 0.20 -0.04 2.09 2.38 1nf4P1 GLU 140 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.87 1nf4P1 GLU 140 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1nf4P1 GLU 140 HG3 0.06 0.18 0.07 -0.04 2.34 2.61 1nf4P1 ASN 141 H -0.12 0.69 -0.05 -0.55 8.53 8.50 1nf4P1 ASN 141 HA -0.30 -0.00 0.45 -0.75 4.76 4.16 1nf4P1 ASN 141 HB2 -0.17 0.16 0.16 -0.04 2.88 2.98 1nf4P1 ASN 141 HB3 -0.14 -0.05 -0.01 -0.04 2.79 2.54 1nf4P1 ASN 141 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 1nf4P1 ASN 141 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1nf4P1 ILE 142 H -0.35 0.51 -0.16 -0.55 8.25 7.70 1nf4P1 ILE 142 HA -0.28 0.02 0.43 -0.75 4.18 3.59 1nf4P1 ILE 142 HB -0.52 0.10 0.14 -0.04 1.89 1.57 1nf4P1 ILE 142 HG12 -0.96 0.41 0.14 -0.04 1.49 1.04 1nf4P1 ILE 142 HG13 -0.70 -0.05 0.00 -0.04 1.21 0.42 1nf4P1 ILE 142 HG23 -0.83 -0.03 -0.08 -0.04 0.93 -0.05 1nf4P1 ILE 142 HD13 -0.12 -0.03 -0.04 -0.04 0.88 0.65 1nf4P1 GLY 143 H -0.15 0.59 -0.13 -0.55 8.43 8.20 1nf4P1 GLY 143 HA2 -0.08 -0.05 0.46 -0.51 4.01 3.82 1nf4P1 GLY 143 HA3 -0.05 0.09 0.30 -0.51 4.01 3.84 1nf4P1 SER 144 H -0.24 0.70 -0.13 -0.55 8.46 8.25 1nf4P1 SER 144 HA -0.15 -0.01 0.45 -0.75 4.49 4.02 1nf4P1 SER 144 HB2 -0.18 0.01 0.11 -0.04 3.95 3.85 1nf4P1 SER 144 HB3 -0.41 0.13 0.18 -0.04 3.93 3.80 1nf4P1 HIS 145 H -0.57 0.54 -0.13 -0.55 8.41 7.71 1nf4P1 HIS 145 HA -0.29 0.03 0.44 -0.75 4.63 4.07 1nf4P1 HIS 145 HB2 -1.18 0.06 0.13 -0.04 3.26 2.23 1nf4P1 HIS 145 HB3 -1.18 -0.07 0.01 -0.04 3.20 1.92 1nf4P1 HIS 145 HD2 -0.17 -0.03 -0.04 -0.04 6.97 6.69 1nf4P1 HIS 145 HE1 -0.08 -0.04 -0.06 -0.04 7.75 7.52 1nf4P1 ILE 146 H -0.30 0.67 -0.06 -0.55 8.25 8.01 1nf4P1 ILE 146 HA -0.06 -0.02 0.47 -0.75 4.18 3.82 1nf4P1 ILE 146 HB -0.10 0.15 0.21 -0.04 1.89 2.10 1nf4P1 ILE 146 HG12 0.00 -0.08 -0.02 -0.04 1.49 1.35 1nf4P1 ILE 146 HG13 -0.14 0.07 0.05 -0.04 1.21 1.15 1nf4P1 ILE 146 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.71 1nf4P1 ILE 146 HD13 -0.14 -0.03 -0.17 -0.04 0.88 0.50 1nf4P1 LYS 147 H -0.11 0.69 -0.12 -0.55 8.42 8.34 1nf4P1 LYS 147 HA -0.03 -0.03 0.46 -0.75 4.32 3.96 1nf4P1 LYS 147 HB2 -0.05 -0.08 0.11 -0.04 1.87 1.82 1nf4P1 LYS 147 HB3 -0.09 0.14 0.27 -0.04 1.79 2.07 1nf4P1 LYS 147 HG2 -0.05 0.04 -0.13 -0.04 1.46 1.28 1nf4P1 LYS 147 HG3 -0.03 -0.05 -0.05 -0.04 1.46 1.29 1nf4P1 LYS 147 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1nf4P1 LYS 147 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1nf4P1 LYS 147 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 1nf4P1 LYS 147 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1nf4P1 ASN 148 H -0.08 0.76 0.05 -0.55 8.53 8.71 1nf4P1 ASN 148 HA -0.02 0.09 0.48 -0.75 4.76 4.55 1nf4P1 ASN 148 HB2 -0.03 0.05 0.11 -0.04 2.88 2.97 1nf4P1 ASN 148 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 1nf4P1 ASN 148 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 1nf4P1 ASN 148 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1nf4P1 LEU 149 H -0.04 0.56 -0.08 -0.55 8.37 8.26 1nf4P1 LEU 149 HA 0.01 0.18 0.98 -0.75 4.35 4.77 1nf4P1 LEU 149 HB2 0.03 0.07 0.05 -0.04 1.64 1.75 1nf4P1 LEU 149 HB3 0.05 -0.11 0.06 -0.04 1.64 1.60 1nf4P1 LEU 149 HG -0.01 -0.06 -0.21 -0.04 1.64 1.32 1nf4P1 LEU 149 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1nf4P1 LEU 149 HD23 0.01 0.05 -0.09 -0.04 0.89 0.82 1nf4P1 GLY 150 H -0.01 0.42 0.10 -0.55 8.43 8.40 1nf4P1 GLY 150 HA2 0.02 0.16 0.47 -0.51 4.01 4.15 1nf4P1 GLY 150 HA3 0.02 -0.02 0.44 -0.51 4.01 3.94 1nf4P1 ASP 151 H 0.03 0.20 0.25 -0.55 8.40 8.33 1nf4P1 ASP 151 HA 0.02 -0.00 0.38 -0.75 4.63 4.27 1nf4P1 ASP 151 HB2 0.02 0.04 0.16 -0.04 2.71 2.90 1nf4P1 ASP 151 HB3 0.03 0.05 0.05 -0.04 2.70 2.79 1nf4P1 THR 152 H 0.03 0.34 -0.13 -0.55 8.28 7.97 1nf4P1 THR 152 HA 0.02 0.06 0.51 -0.75 4.39 4.21 1nf4P1 THR 152 HB 0.04 0.15 0.10 -0.04 4.32 4.56 1nf4P1 THR 152 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1nf4P1 TYR 153 H 0.13 0.37 -0.41 -0.55 8.29 7.83 1nf4P1 TYR 153 HA -0.06 0.07 0.47 -0.75 4.56 4.29 1nf4P1 TYR 153 HB2 -0.05 -0.01 -0.03 -0.04 3.06 2.93 1nf4P1 TYR 153 HB3 -0.05 0.25 -0.01 -0.04 2.98 3.12 1nf4P1 TYR 153 HD2 -0.14 0.02 -0.10 -0.04 7.15 6.89 1nf4P1 TYR 153 HE2 -0.21 -0.00 -0.06 -0.04 6.85 6.53 1nf4P1 LEU 154 H 0.01 0.37 -0.06 -0.55 8.37 8.14 1nf4P1 LEU 154 HA -0.39 -0.00 0.33 -0.75 4.35 3.54 1nf4P1 LEU 154 HB2 -0.07 0.03 0.09 -0.04 1.64 1.65 1nf4P1 LEU 154 HB3 -0.34 0.01 0.02 -0.04 1.64 1.28 1nf4P1 LEU 154 HG -0.02 0.07 -0.07 -0.04 1.64 1.58 1nf4P1 LEU 154 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.68 1nf4P1 LEU 154 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.41 1nf4P1 ALA 155 H -0.03 0.55 -0.33 -0.55 8.40 8.04 1nf4P1 ALA 155 HA 0.04 0.01 0.47 -0.75 4.34 4.12 1nf4P1 ALA 155 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 1nf4P1 LYS 156 H -0.11 0.32 -0.35 -0.55 8.42 7.72 1nf4P1 LYS 156 HA -0.05 0.07 0.44 -0.75 4.32 4.02 1nf4P1 LYS 156 HB2 -0.07 -0.04 0.11 -0.04 1.87 1.83 1nf4P1 LYS 156 HB3 -0.17 0.19 0.19 -0.04 1.79 1.96 1nf4P1 LYS 156 HG2 -0.18 -0.02 -0.28 -0.04 1.46 0.93 1nf4P1 LYS 156 HG3 -0.08 -0.02 -0.02 -0.04 1.46 1.30 1nf4P1 LYS 156 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.54 1nf4P1 LYS 156 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 1nf4P1 LYS 156 HE2 -0.25 0.06 0.01 -0.04 2.99 2.78 1nf4P1 LYS 156 HE3 -0.13 -0.04 -0.05 -0.04 2.99 2.72 1nf4P1 ILE 157 H -0.19 0.20 -0.25 -0.55 8.25 7.46 1nf4P1 ILE 157 HA -0.07 0.05 0.51 -0.75 4.18 3.92 1nf4P1 ILE 157 HB -0.13 0.12 0.07 -0.04 1.89 1.90 1nf4P1 ILE 157 HG12 -0.66 0.18 -0.00 -0.04 1.49 0.96 1nf4P1 ILE 157 HG13 -0.40 -0.08 -0.04 -0.04 1.21 0.64 1nf4P1 ILE 157 HG23 0.03 -0.06 -0.04 -0.04 0.93 0.81 1nf4P1 ILE 157 HD13 -0.33 -0.02 -0.13 -0.04 0.88 0.36 1nf4P1 ALA 158 H 0.09 0.40 -0.18 -0.55 8.40 8.16 1nf4P1 ALA 158 HA 0.14 0.04 0.51 -0.75 4.34 4.28 1nf4P1 ALA 158 HB3 0.09 0.04 0.16 -0.04 1.41 1.66 1nf4P1 GLY 159 H -0.02 0.60 0.53 -0.55 8.43 9.00 1nf4P1 GLY 159 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.86 1nf4P1 GLY 159 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 1nf4P1 THR 160 H 0.02 0.39 -0.02 -0.55 8.28 8.13 1nf4P1 THR 160 HA 0.00 0.15 0.59 -0.75 4.39 4.38 1nf4P1 THR 160 HB 0.01 0.05 0.15 -0.04 4.32 4.49 1nf4P1 THR 160 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 1nf4P1 PRO 161 HA 0.01 0.04 0.55 -0.51 4.44 4.53 1nf4P1 PRO 161 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 1nf4P1 PRO 161 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 1nf4P1 PRO 161 HG2 0.00 0.04 0.10 -0.04 2.03 2.12 1nf4P1 PRO 161 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 1nf4P1 PRO 161 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1nf4P1 PRO 161 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 1nf4P1 SER 162 H 0.02 0.08 0.18 -0.55 8.46 8.20 1nf4P1 SER 162 HA 0.05 0.29 0.82 -0.75 4.49 4.89 1nf4P1 SER 162 HB2 0.07 -0.02 0.07 -0.04 3.95 4.04 1nf4P1 SER 162 HB3 0.04 -0.02 -0.00 -0.04 3.93 3.90 1nf4P1 SER 163 H 0.02 -0.02 0.04 -0.55 8.46 7.95 1nf4P1 SER 163 HA 0.03 0.05 0.44 -0.75 4.49 4.25 1nf4P1 SER 163 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 1nf4P1 SER 163 HB3 0.01 -0.00 0.10 -0.04 3.93 4.00 1nf4P1 THR 164 H 0.01 0.16 0.13 -0.55 8.28 8.03 1nf4P1 THR 164 HA -0.01 0.22 0.86 -0.75 4.39 4.70 1nf4P1 THR 164 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 1nf4P1 THR 164 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1nf4P1 GLY 165 H 0.00 -0.02 -0.32 -0.55 8.43 7.54 1nf4P1 GLY 165 HA2 -0.00 -0.00 0.19 -0.51 4.01 3.68 1nf4P1 GLY 165 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 1nf4P1 THR 166 H -0.01 0.11 0.11 -0.55 8.28 7.94 1nf4P1 THR 166 HA -0.00 -0.01 0.44 -0.75 4.39 4.06 1nf4P1 THR 166 HB -0.00 -0.04 0.12 -0.04 4.32 4.36 1nf4P1 THR 166 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.15 1nf4P1 ALA 167 H 0.00 0.04 0.13 -0.55 8.40 8.03 1nf4P1 ALA 167 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1nf4P1 ALA 167 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1nf4P1 SER 168 H 0.00 0.06 0.09 -0.55 8.46 8.07 1nf4P1 SER 168 HA -0.00 0.04 0.35 -0.75 4.49 4.13 1nf4P1 SER 168 HB2 0.01 0.08 -0.11 -0.04 3.95 3.89 1nf4P1 SER 168 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1nf4P1 LYS 169 H 0.00 0.10 0.16 -0.55 8.42 8.13 1nf4P1 LYS 169 HA 0.00 0.07 0.68 -0.75 4.32 4.31 1nf4P1 GLY 170 H 0.01 0.17 0.12 -0.55 8.43 8.18 1nf4P1 GLY 170 HA2 0.05 0.19 0.74 -0.51 4.01 4.48 1nf4P1 GLY 170 HA3 0.05 -0.05 0.22 -0.51 4.01 3.72 1nf4P1 PHE 171 H 0.19 0.07 0.12 -0.55 8.34 8.16 1nf4P1 PHE 171 HA 0.00 0.19 0.55 -0.75 4.62 4.60 1nf4P1 PHE 171 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 1nf4P1 PHE 171 HB3 0.00 -0.09 0.13 -0.04 3.06 3.06 1nf4P1 PHE 171 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 1nf4P1 PHE 171 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.30 1nf4P1 PHE 171 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1nf4P1 VAL 172 H 0.17 -0.00 -0.02 -0.55 8.24 7.84 1nf4P1 VAL 172 HA -0.08 0.18 0.46 -0.75 4.13 3.93 1nf4P1 VAL 172 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 1nf4P1 VAL 172 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1nf4P1 VAL 172 HG23 0.18 0.00 -0.01 -0.04 0.95 1.09