============================================================================= 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 -6.536 135.940 -60.712 -99.200 -91.000 HIS 26 0.900 -0.609 138.368 -65.358 -99.200 -91.000 TYR 28 0.840 -5.889 129.173 -64.323 -99.200 -91.000 HIS 32 0.900 4.219 125.878 -67.080 -99.200 -91.000 TYR 33 0.840 6.285 130.306 -64.950 -99.200 -91.000 TYR 40 0.840 4.724 116.251 -59.251 -99.200 -91.000 HIS 57 0.900 -11.087 131.647 -72.752 -99.200 -91.000 PHE 61 1.000 -13.874 137.777 -72.666 -99.200 -91.000 TYR 90 0.840 -3.966 120.545 -60.326 -99.200 -91.000 TYR 104 0.840 -15.970 134.849 -68.220 -99.200 -91.000 PHE 107 1.000 -19.212 139.739 -66.259 -99.200 -91.000 PHE 123 1.000 -18.977 137.647 -71.606 -99.200 -91.000 HIS 133 0.900 -9.884 126.300 -69.877 -99.200 -91.000 TYR 136 0.840 -6.335 119.167 -66.468 -99.200 -91.000 TYR 137 0.840 -7.697 123.980 -63.779 -99.200 -91.000 HIS 143 0.900 -8.017 111.055 -61.533 -99.200 -91.000 TYR 151 0.840 -3.164 111.746 -60.700 -99.200 -91.000 PHE 169 1.000 10.333 141.290 -85.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nf6P1 GLY 3 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 1nf6P1 GLY 3 HA3 0.00 -0.12 0.18 -0.51 4.01 3.57 1nf6P1 ASN 4 H 0.00 0.01 0.09 -0.55 8.53 8.08 1nf6P1 ASN 4 HA 0.00 0.19 0.56 -0.75 4.76 4.75 1nf6P1 ASN 4 HB2 0.00 -0.10 0.24 -0.04 2.88 2.98 1nf6P1 ASN 4 HB3 0.00 0.09 0.15 -0.04 2.79 2.99 1nf6P1 ASN 4 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 1nf6P1 ASN 4 HD22 -0.00 0.07 0.05 -0.04 7.74 7.82 1nf6P1 ARG 5 H 0.00 0.13 0.19 -0.55 8.46 8.22 1nf6P1 ARG 5 HA 0.00 0.21 0.42 -0.75 4.34 4.23 1nf6P1 ARG 5 HB2 0.00 -0.08 0.22 -0.04 1.90 2.01 1nf6P1 ARG 5 HB3 0.00 0.07 0.03 -0.04 1.80 1.87 1nf6P1 ARG 5 HG2 0.00 -0.02 0.11 -0.04 1.67 1.72 1nf6P1 ARG 5 HG3 0.00 0.03 0.07 -0.04 1.67 1.74 1nf6P1 ARG 5 HD2 0.00 0.04 0.02 -0.04 3.22 3.23 1nf6P1 ARG 5 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 1nf6P1 GLU 6 H -0.00 0.09 0.04 -0.55 8.60 8.18 1nf6P1 GLU 6 HA -0.00 0.15 0.40 -0.75 4.29 4.08 1nf6P1 GLU 6 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 1nf6P1 GLU 6 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.92 1nf6P1 GLU 6 HG2 -0.00 0.03 0.09 -0.04 2.34 2.42 1nf6P1 GLU 6 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 1nf6P1 ASP 7 H -0.00 0.10 -0.69 -0.55 8.40 7.27 1nf6P1 ASP 7 HA -0.00 0.10 0.42 -0.75 4.63 4.40 1nf6P1 ASP 7 HB2 -0.00 0.10 0.02 -0.04 2.71 2.78 1nf6P1 ASP 7 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.70 1nf6P1 ARG 8 H 0.00 0.44 -0.08 -0.55 8.46 8.26 1nf6P1 ARG 8 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1nf6P1 ARG 8 HB2 0.00 0.08 0.18 -0.04 1.90 2.12 1nf6P1 ARG 8 HB3 0.01 0.11 0.11 -0.04 1.80 1.98 1nf6P1 ARG 8 HG2 0.01 -0.05 0.09 -0.04 1.67 1.68 1nf6P1 ARG 8 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 1nf6P1 ARG 8 HD2 0.00 0.11 0.01 -0.04 3.22 3.31 1nf6P1 ARG 8 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09 1nf6P1 LYS 9 H -0.00 0.37 -0.23 -0.55 8.42 8.00 1nf6P1 LYS 9 HA 0.00 0.03 0.47 -0.75 4.32 4.06 1nf6P1 LYS 9 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.96 1nf6P1 LYS 9 HB3 -0.00 0.12 0.02 -0.04 1.79 1.89 1nf6P1 LYS 9 HG2 0.00 -0.05 0.09 -0.04 1.46 1.45 1nf6P1 LYS 9 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 1nf6P1 LYS 9 HD2 -0.00 -0.09 -0.01 -0.04 1.69 1.55 1nf6P1 LYS 9 HD3 -0.00 0.30 0.09 -0.04 1.68 2.03 1nf6P1 LYS 9 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 1nf6P1 LYS 9 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1nf6P1 ALA 10 H -0.01 0.47 -0.16 -0.55 8.40 8.15 1nf6P1 ALA 10 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1nf6P1 ALA 10 HB3 -0.01 0.07 0.16 -0.04 1.41 1.59 1nf6P1 LYS 11 H -0.01 0.58 -0.16 -0.55 8.42 8.28 1nf6P1 LYS 11 HA -0.02 0.01 0.43 -0.75 4.32 3.98 1nf6P1 LYS 11 HB2 -0.01 0.13 0.14 -0.04 1.87 2.10 1nf6P1 LYS 11 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1nf6P1 LYS 11 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1nf6P1 LYS 11 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.36 1nf6P1 LYS 11 HD2 -0.00 0.19 -0.13 -0.04 1.69 1.71 1nf6P1 LYS 11 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1nf6P1 LYS 11 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1nf6P1 LYS 11 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 1nf6P1 VAL 12 H -0.01 0.57 -0.14 -0.55 8.24 8.12 1nf6P1 VAL 12 HA -0.01 -0.02 0.53 -0.75 4.13 3.87 1nf6P1 VAL 12 HB 0.00 0.15 0.17 -0.04 2.12 2.41 1nf6P1 VAL 12 HG13 0.04 -0.04 -0.06 -0.04 0.97 0.87 1nf6P1 VAL 12 HG23 0.02 0.07 0.05 -0.04 0.95 1.05 1nf6P1 ILE 13 H -0.02 0.79 -0.10 -0.55 8.25 8.37 1nf6P1 ILE 13 HA -0.04 -0.04 0.42 -0.75 4.18 3.77 1nf6P1 ILE 13 HB -0.03 0.17 0.14 -0.04 1.89 2.13 1nf6P1 ILE 13 HG12 -0.01 -0.10 0.00 -0.04 1.49 1.34 1nf6P1 ILE 13 HG13 -0.01 0.14 0.04 -0.04 1.21 1.34 1nf6P1 ILE 13 HG23 -0.03 -0.04 -0.13 -0.04 0.93 0.69 1nf6P1 ILE 13 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 1nf6P1 GLU 14 H -0.05 0.41 -0.39 -0.55 8.60 8.02 1nf6P1 GLU 14 HA -0.08 0.01 0.48 -0.75 4.29 3.95 1nf6P1 GLU 14 HB2 -0.05 0.03 0.13 -0.04 2.09 2.16 1nf6P1 GLU 14 HB3 -0.06 0.26 0.25 -0.04 1.99 2.40 1nf6P1 GLU 14 HG2 -0.10 -0.02 -0.24 -0.04 2.34 1.93 1nf6P1 GLU 14 HG3 -0.07 -0.06 -0.02 -0.04 2.34 2.14 1nf6P1 VAL 15 H -0.15 0.47 -0.05 -0.55 8.24 7.96 1nf6P1 VAL 15 HA -0.59 0.04 0.44 -0.75 4.13 3.27 1nf6P1 VAL 15 HB -1.01 -0.10 0.08 -0.04 2.12 1.05 1nf6P1 VAL 15 HG13 -0.15 0.04 0.07 -0.04 0.97 0.88 1nf6P1 VAL 15 HG23 -0.06 0.05 0.10 -0.04 0.95 1.00 1nf6P1 LEU 16 H -0.15 0.60 -0.18 -0.55 8.37 8.09 1nf6P1 LEU 16 HA -0.34 -0.01 0.43 -0.75 4.35 3.68 1nf6P1 LEU 16 HB2 -0.09 0.12 0.16 -0.04 1.64 1.79 1nf6P1 LEU 16 HB3 -0.11 -0.03 -0.04 -0.04 1.64 1.43 1nf6P1 LEU 16 HG -0.01 0.10 0.03 -0.04 1.64 1.72 1nf6P1 LEU 16 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1nf6P1 LEU 16 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.70 1nf6P1 ASN 17 H -0.15 0.60 -0.22 -0.55 8.53 8.21 1nf6P1 ASN 17 HA -0.08 -0.03 0.45 -0.75 4.76 4.34 1nf6P1 ASN 17 HB2 -0.08 0.27 0.21 -0.04 2.88 3.24 1nf6P1 ASN 17 HB3 -0.06 -0.05 0.05 -0.04 2.79 2.69 1nf6P1 ASN 17 HD21 -0.02 0.27 0.06 -0.04 7.03 7.30 1nf6P1 ASN 17 HD22 -0.04 0.05 0.02 -0.04 7.74 7.73 1nf6P1 LYS 18 H -0.25 0.33 -0.41 -0.55 8.42 7.54 1nf6P1 LYS 18 HA -0.06 0.03 0.58 -0.75 4.32 4.12 1nf6P1 LYS 18 HB2 -0.61 0.21 0.28 -0.04 1.87 1.71 1nf6P1 LYS 18 HB3 -0.10 -0.07 0.01 -0.04 1.79 1.59 1nf6P1 LYS 18 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.35 1nf6P1 LYS 18 HG3 -0.16 0.24 0.06 -0.04 1.46 1.57 1nf6P1 LYS 18 HD2 -0.22 -0.02 -0.01 -0.04 1.69 1.40 1nf6P1 LYS 18 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 1nf6P1 LYS 18 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1nf6P1 LYS 18 HE3 -0.07 0.04 -0.08 -0.04 2.99 2.84 1nf6P1 ALA 19 H -0.36 0.64 0.04 -0.55 8.40 8.18 1nf6P1 ALA 19 HA 0.28 0.00 0.47 -0.75 4.34 4.34 1nf6P1 ALA 19 HB3 -0.75 0.02 0.11 -0.04 1.41 0.75 1nf6P1 ARG 20 H -0.28 0.69 -0.09 -0.55 8.46 8.23 1nf6P1 ARG 20 HA 0.23 -0.02 0.40 -0.75 4.34 4.20 1nf6P1 ARG 20 HB2 0.00 0.11 0.13 -0.04 1.90 2.10 1nf6P1 ARG 20 HB3 0.01 0.06 0.13 -0.04 1.80 1.95 1nf6P1 ARG 20 HG2 0.10 -0.02 -0.12 -0.04 1.67 1.59 1nf6P1 ARG 20 HG3 0.18 -0.02 0.12 -0.04 1.67 1.91 1nf6P1 ARG 20 HD2 0.09 -0.02 0.01 -0.04 3.22 3.26 1nf6P1 ARG 20 HD3 0.04 -0.11 0.02 -0.04 3.22 3.13 1nf6P1 ALA 21 H 0.01 0.59 -0.20 -0.55 8.40 8.25 1nf6P1 ALA 21 HA 0.06 0.15 0.46 -0.75 4.34 4.25 1nf6P1 ALA 21 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 1nf6P1 MET 22 H 0.13 0.49 -0.31 -0.55 8.47 8.23 1nf6P1 MET 22 HA 0.12 0.01 0.62 -0.75 4.52 4.52 1nf6P1 MET 22 HB2 0.32 0.18 0.23 -0.04 2.15 2.85 1nf6P1 MET 22 HB3 0.20 -0.08 0.08 -0.04 2.03 2.19 1nf6P1 MET 22 HG2 0.09 -0.04 0.06 -0.04 2.63 2.69 1nf6P1 MET 22 HG3 0.15 0.18 0.09 -0.04 2.56 2.93 1nf6P1 MET 22 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 1nf6P1 GLU 23 H 0.24 0.58 0.03 -0.55 8.60 8.90 1nf6P1 GLU 23 HA 0.23 0.01 0.66 -0.75 4.29 4.44 1nf6P1 GLU 23 HB2 0.29 0.06 0.17 -0.04 2.09 2.57 1nf6P1 GLU 23 HB3 0.24 0.04 0.09 -0.04 1.99 2.32 1nf6P1 GLU 23 HG2 0.57 0.18 -0.02 -0.04 2.34 3.03 1nf6P1 GLU 23 HG3 0.63 -0.06 -0.16 -0.04 2.34 2.72 1nf6P1 LEU 24 H 0.16 0.82 0.03 -0.55 8.37 8.83 1nf6P1 LEU 24 HA 0.14 0.00 0.48 -0.75 4.35 4.22 1nf6P1 LEU 24 HB2 0.12 0.14 0.03 -0.04 1.64 1.88 1nf6P1 LEU 24 HB3 0.16 -0.06 -0.11 -0.04 1.64 1.59 1nf6P1 LEU 24 HG 0.12 0.06 -0.07 -0.04 1.64 1.71 1nf6P1 LEU 24 HD13 0.08 0.04 -0.35 -0.04 0.93 0.66 1nf6P1 LEU 24 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.91 1nf6P1 HIS 25 H 0.20 0.34 -0.34 -0.55 8.41 8.06 1nf6P1 HIS 25 HA 0.03 0.03 0.49 -0.75 4.63 4.43 1nf6P1 HIS 25 HB2 0.00 -0.03 0.03 -0.04 3.26 3.22 1nf6P1 HIS 25 HB3 0.02 0.09 0.24 -0.04 3.20 3.51 1nf6P1 HIS 25 HD2 -0.03 0.06 -0.55 -0.04 6.97 6.40 1nf6P1 HIS 25 HE1 -0.05 -0.06 -0.06 -0.04 7.75 7.53 1nf6P1 ALA 26 H 0.11 0.53 -0.01 -0.55 8.40 8.49 1nf6P1 ALA 26 HA -0.57 -0.04 0.38 -0.75 4.34 3.36 1nf6P1 ALA 26 HB3 -0.18 0.03 0.14 -0.04 1.41 1.37 1nf6P1 ILE 27 H -0.03 0.60 -0.34 -0.55 8.25 7.92 1nf6P1 ILE 27 HA -0.08 -0.01 0.42 -0.75 4.18 3.76 1nf6P1 ILE 27 HB -0.05 0.16 0.14 -0.04 1.89 2.10 1nf6P1 ILE 27 HG12 -0.04 0.00 0.00 -0.04 1.49 1.42 1nf6P1 ILE 27 HG13 0.01 0.08 -0.03 -0.04 1.21 1.22 1nf6P1 ILE 27 HG23 -0.22 -0.02 -0.15 -0.04 0.93 0.50 1nf6P1 ILE 27 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1nf6P1 HIS 28 H 0.08 0.48 -0.07 -0.55 8.41 8.35 1nf6P1 HIS 28 HA -0.03 0.01 0.48 -0.75 4.63 4.33 1nf6P1 HIS 28 HB2 -0.14 0.12 0.16 -0.04 3.26 3.36 1nf6P1 HIS 28 HB3 -0.05 -0.07 0.04 -0.04 3.20 3.07 1nf6P1 HIS 28 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 1nf6P1 HIS 28 HE1 0.01 -0.03 0.01 -0.04 7.75 7.71 1nf6P1 GLN 29 H -0.27 0.73 -0.11 -0.55 8.47 8.27 1nf6P1 GLN 29 HA -0.11 0.01 0.52 -0.75 4.36 4.02 1nf6P1 GLN 29 HB2 -0.71 0.03 0.01 -0.04 2.15 1.44 1nf6P1 GLN 29 HB3 -0.54 0.05 0.10 -0.04 2.02 1.59 1nf6P1 GLN 29 HG2 -0.06 -0.00 -0.03 -0.04 2.40 2.27 1nf6P1 GLN 29 HG3 -0.02 -0.02 -0.17 -0.04 2.39 2.14 1nf6P1 GLN 29 HE21 -0.01 0.50 0.20 -0.04 6.97 7.62 1nf6P1 GLN 29 HE22 -0.01 -0.10 0.17 -0.04 7.69 7.72 1nf6P1 TYR 30 H -0.28 0.96 0.10 -0.55 8.29 8.53 1nf6P1 TYR 30 HA -0.06 0.02 0.61 -0.75 4.56 4.37 1nf6P1 TYR 30 HB2 -0.05 0.06 0.13 -0.04 3.06 3.16 1nf6P1 TYR 30 HB3 -0.02 0.02 0.08 -0.04 2.98 3.01 1nf6P1 TYR 30 HD2 -0.05 -0.02 -0.13 -0.04 7.15 6.91 1nf6P1 TYR 30 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.75 1nf6P1 MET 31 H -0.03 0.62 -0.10 -0.55 8.47 8.41 1nf6P1 MET 31 HA -0.20 0.04 0.51 -0.75 4.52 4.11 1nf6P1 MET 31 HB2 -0.07 0.14 0.19 -0.04 2.15 2.37 1nf6P1 MET 31 HB3 -0.21 -0.06 0.02 -0.04 2.03 1.74 1nf6P1 MET 31 HG2 -0.11 0.14 0.12 -0.04 2.63 2.73 1nf6P1 MET 31 HG3 -0.10 -0.04 0.02 -0.04 2.56 2.40 1nf6P1 MET 31 HE3 -0.28 -0.01 0.02 -0.04 2.10 1.78 1nf6P1 ASN 32 H 0.00 0.49 -0.26 -0.55 8.53 8.21 1nf6P1 ASN 32 HA 0.26 0.00 0.45 -0.75 4.76 4.72 1nf6P1 ASN 32 HB2 0.10 0.10 0.16 -0.04 2.88 3.19 1nf6P1 ASN 32 HB3 0.04 0.16 0.19 -0.04 2.79 3.13 1nf6P1 ASN 32 HD21 0.08 -0.09 0.02 -0.04 7.03 7.00 1nf6P1 ASN 32 HD22 0.13 0.05 0.04 -0.04 7.74 7.91 1nf6P1 GLN 33 H 0.02 0.46 -0.19 -0.55 8.47 8.22 1nf6P1 GLN 33 HA 0.02 -0.01 0.52 -0.75 4.36 4.13 1nf6P1 GLN 33 HB2 -0.00 0.10 0.07 -0.04 2.15 2.28 1nf6P1 GLN 33 HB3 -0.05 -0.08 0.10 -0.04 2.02 1.95 1nf6P1 GLN 33 HG2 -0.00 -0.08 0.08 -0.04 2.40 2.35 1nf6P1 GLN 33 HG3 0.04 0.54 0.28 -0.04 2.39 3.21 1nf6P1 GLN 33 HE21 -0.06 -0.01 0.06 -0.04 6.97 6.91 1nf6P1 GLN 33 HE22 -0.03 -0.02 0.03 -0.04 7.69 7.62 1nf6P1 HIS 34 H -0.01 0.42 -0.47 -0.55 8.41 7.80 1nf6P1 HIS 34 HA -0.04 -0.02 0.53 -0.75 4.63 4.35 1nf6P1 HIS 34 HB2 -0.12 -0.02 0.04 -0.04 3.26 3.13 1nf6P1 HIS 34 HB3 -0.38 0.19 0.28 -0.04 3.20 3.24 1nf6P1 HIS 34 HD2 -0.77 0.03 -0.09 -0.04 6.97 6.10 1nf6P1 HIS 34 HE1 0.00 0.01 -0.11 -0.04 7.75 7.60 1nf6P1 TYR 35 H -0.18 0.50 -0.15 -0.55 8.29 7.91 1nf6P1 TYR 35 HA -0.18 0.03 0.45 -0.75 4.56 4.10 1nf6P1 TYR 35 HB2 0.01 0.13 0.18 -0.04 3.06 3.35 1nf6P1 TYR 35 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 1nf6P1 TYR 35 HD2 0.04 -0.04 -0.01 -0.04 7.15 7.09 1nf6P1 TYR 35 HE2 0.11 -0.03 -0.08 -0.04 6.85 6.81 1nf6P1 SER 36 H 0.06 0.37 -0.18 -0.55 8.46 8.17 1nf6P1 SER 36 HA 0.03 0.06 0.53 -0.75 4.49 4.36 1nf6P1 SER 36 HB2 0.04 0.11 0.12 -0.04 3.95 4.18 1nf6P1 SER 36 HB3 0.04 -0.03 0.02 -0.04 3.93 3.92 1nf6P1 LEU 37 H 0.00 0.54 -0.14 -0.55 8.37 8.24 1nf6P1 LEU 37 HA 0.12 0.00 0.39 -0.75 4.35 4.11 1nf6P1 LEU 37 HB2 0.02 0.13 0.18 -0.04 1.64 1.92 1nf6P1 LEU 37 HB3 0.14 -0.04 -0.05 -0.04 1.64 1.65 1nf6P1 LEU 37 HG 0.09 0.12 0.07 -0.04 1.64 1.89 1nf6P1 LEU 37 HD13 0.14 -0.01 -0.22 -0.04 0.93 0.80 1nf6P1 LEU 37 HD23 0.28 -0.03 -0.02 -0.04 0.89 1.08 1nf6P1 ASP 38 H -0.15 0.65 -0.11 -0.55 8.40 8.25 1nf6P1 ASP 38 HA -0.06 -0.03 0.39 -0.75 4.63 4.17 1nf6P1 ASP 38 HB2 -0.38 0.25 0.16 -0.04 2.71 2.70 1nf6P1 ASP 38 HB3 -0.09 0.07 0.01 -0.04 2.70 2.65 1nf6P1 ASP 39 H -0.04 0.39 -0.38 -0.55 8.40 7.82 1nf6P1 ASP 39 HA -0.04 0.02 0.45 -0.75 4.63 4.31 1nf6P1 ASP 39 HB2 -0.01 0.15 0.20 -0.04 2.71 3.01 1nf6P1 ASP 39 HB3 -0.02 0.09 0.15 -0.04 2.70 2.89 1nf6P1 MET 40 H -0.09 0.43 -0.20 -0.55 8.47 8.07 1nf6P1 MET 40 HA -0.20 0.07 0.51 -0.75 4.52 4.14 1nf6P1 MET 40 HB2 -0.28 0.00 0.11 -0.04 2.15 1.95 1nf6P1 MET 40 HB3 -0.67 -0.07 0.10 -0.04 2.03 1.35 1nf6P1 MET 40 HG2 -0.05 -0.04 0.01 -0.04 2.63 2.51 1nf6P1 MET 40 HG3 -0.02 0.32 0.05 -0.04 2.56 2.87 1nf6P1 MET 40 HE3 0.08 -0.03 -0.10 -0.04 2.10 2.00 1nf6P1 ASP 41 H -0.14 0.30 -0.81 -0.55 8.40 7.21 1nf6P1 ASP 41 HA -0.08 0.08 0.30 -0.75 4.63 4.18 1nf6P1 ASP 41 HB2 -0.12 0.06 -0.14 -0.04 2.71 2.47 1nf6P1 ASP 41 HB3 -0.17 0.09 0.41 -0.04 2.70 2.99 1nf6P1 TYR 42 H -0.06 0.68 -0.09 -0.55 8.29 8.27 1nf6P1 TYR 42 HA -0.01 0.23 0.84 -0.75 4.56 4.87 1nf6P1 TYR 42 HB2 0.03 -0.02 0.13 -0.04 3.06 3.17 1nf6P1 TYR 42 HB3 0.01 -0.12 0.04 -0.04 2.98 2.87 1nf6P1 TYR 42 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.01 1nf6P1 TYR 42 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.79 1nf6P1 GLY 43 H 0.08 0.33 -0.15 -0.55 8.43 8.15 1nf6P1 GLY 43 HA2 0.05 -0.06 0.08 -0.51 4.01 3.57 1nf6P1 GLY 43 HA3 0.05 0.45 -0.08 -0.51 4.01 3.93 1nf6P1 GLU 44 H 0.05 0.19 -0.04 -0.55 8.60 8.26 1nf6P1 GLU 44 HA 0.05 0.10 0.34 -0.75 4.29 4.04 1nf6P1 GLU 44 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 1nf6P1 GLU 44 HB3 0.04 -0.01 -0.06 -0.04 1.99 1.92 1nf6P1 GLU 44 HG2 0.06 -0.03 0.00 -0.04 2.34 2.33 1nf6P1 GLU 44 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 1nf6P1 LEU 45 H 0.11 0.14 -0.37 -0.55 8.37 7.70 1nf6P1 LEU 45 HA 0.23 0.03 0.40 -0.75 4.35 4.26 1nf6P1 LEU 45 HB2 0.19 0.17 0.07 -0.04 1.64 2.03 1nf6P1 LEU 45 HB3 0.29 -0.03 -0.03 -0.04 1.64 1.83 1nf6P1 LEU 45 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 1nf6P1 LEU 45 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 1nf6P1 LEU 45 HD23 0.05 0.00 -0.07 -0.04 0.89 0.84 1nf6P1 ALA 46 H 0.14 0.66 -0.02 -0.55 8.40 8.62 1nf6P1 ALA 46 HA 0.16 -0.01 0.50 -0.75 4.34 4.24 1nf6P1 ALA 46 HB3 0.00 0.00 -0.05 -0.04 1.41 1.32 1nf6P1 ALA 47 H 0.10 0.74 -0.06 -0.55 8.40 8.63 1nf6P1 ALA 47 HA 0.08 0.05 0.37 -0.75 4.34 4.08 1nf6P1 ALA 47 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1nf6P1 ASN 48 H 0.04 0.61 0.00 -0.55 8.53 8.64 1nf6P1 ASN 48 HA -0.13 -0.01 0.43 -0.75 4.76 4.30 1nf6P1 ASN 48 HB2 0.05 0.12 0.16 -0.04 2.88 3.17 1nf6P1 ASN 48 HB3 -0.53 -0.06 0.00 -0.04 2.79 2.16 1nf6P1 ASN 48 HD21 0.05 -0.04 0.01 -0.04 7.03 7.01 1nf6P1 ASN 48 HD22 0.18 -0.01 -0.02 -0.04 7.74 7.85 1nf6P1 MET 49 H 0.10 0.56 -0.29 -0.55 8.47 8.29 1nf6P1 MET 49 HA -0.00 -0.03 0.44 -0.75 4.52 4.17 1nf6P1 MET 49 HB2 0.17 0.06 0.12 -0.04 2.15 2.45 1nf6P1 MET 49 HB3 0.16 0.11 0.16 -0.04 2.03 2.42 1nf6P1 MET 49 HG2 0.07 -0.06 -0.12 -0.04 2.63 2.48 1nf6P1 MET 49 HG3 0.05 0.03 -0.15 -0.04 2.56 2.45 1nf6P1 MET 49 HE3 -0.09 -0.00 -0.05 -0.04 2.10 1.91 1nf6P1 LYS 50 H -0.02 0.59 -0.13 -0.55 8.42 8.30 1nf6P1 LYS 50 HA -0.25 -0.01 0.54 -0.75 4.32 3.85 1nf6P1 LYS 50 HB2 -0.96 -0.01 0.13 -0.04 1.87 0.99 1nf6P1 LYS 50 HB3 -0.19 0.20 0.21 -0.04 1.79 1.96 1nf6P1 LYS 50 HG2 -0.17 0.00 -0.22 -0.04 1.46 1.04 1nf6P1 LYS 50 HG3 -0.29 -0.08 0.05 -0.04 1.46 1.10 1nf6P1 LYS 50 HD2 -0.53 -0.01 0.00 -0.04 1.69 1.11 1nf6P1 LYS 50 HD3 -0.16 0.04 -0.01 -0.04 1.68 1.51 1nf6P1 LYS 50 HE2 -0.09 0.00 -0.03 -0.04 2.99 2.82 1nf6P1 LYS 50 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.80 1nf6P1 LEU 51 H -0.10 0.60 -0.06 -0.55 8.37 8.26 1nf6P1 LEU 51 HA -0.09 0.02 0.44 -0.75 4.35 3.97 1nf6P1 LEU 51 HB2 -0.14 0.09 0.18 -0.04 1.64 1.74 1nf6P1 LEU 51 HB3 -0.09 -0.06 0.02 -0.04 1.64 1.46 1nf6P1 LEU 51 HG -0.06 0.21 -0.01 -0.04 1.64 1.74 1nf6P1 LEU 51 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1nf6P1 LEU 51 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1nf6P1 ILE 52 H -0.19 0.64 -0.10 -0.55 8.25 8.05 1nf6P1 ILE 52 HA -0.28 0.01 0.51 -0.75 4.18 3.67 1nf6P1 ILE 52 HB -0.29 0.17 0.16 -0.04 1.89 1.89 1nf6P1 ILE 52 HG12 -0.71 -0.06 0.04 -0.04 1.49 0.72 1nf6P1 ILE 52 HG13 -0.40 0.03 0.04 -0.04 1.21 0.84 1nf6P1 ILE 52 HG23 -0.57 -0.02 -0.14 -0.04 0.93 0.16 1nf6P1 ILE 52 HD13 -0.70 -0.00 -0.03 -0.04 0.88 0.10 1nf6P1 ALA 53 H -0.08 0.48 -0.27 -0.55 8.40 7.98 1nf6P1 ALA 53 HA 0.11 -0.03 0.42 -0.75 4.34 4.09 1nf6P1 ALA 53 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1nf6P1 ILE 54 H -0.09 0.52 -0.27 -0.55 8.25 7.86 1nf6P1 ILE 54 HA -0.06 -0.02 0.43 -0.75 4.18 3.77 1nf6P1 ILE 54 HB -0.07 0.18 0.21 -0.04 1.89 2.17 1nf6P1 ILE 54 HG12 -0.06 -0.07 0.03 -0.04 1.49 1.36 1nf6P1 ILE 54 HG13 -0.09 0.09 0.06 -0.04 1.21 1.23 1nf6P1 ILE 54 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1nf6P1 ILE 54 HD13 -0.07 -0.02 -0.03 -0.04 0.88 0.73 1nf6P1 ASP 55 H -0.07 0.46 -0.15 -0.55 8.40 8.09 1nf6P1 ASP 55 HA -0.08 0.00 0.47 -0.75 4.63 4.27 1nf6P1 ASP 55 HB2 0.01 0.22 0.20 -0.04 2.71 3.10 1nf6P1 ASP 55 HB3 0.01 -0.07 0.01 -0.04 2.70 2.60 1nf6P1 GLU 56 H -0.09 0.50 -0.24 -0.55 8.60 8.22 1nf6P1 GLU 56 HA -0.33 -0.01 0.46 -0.75 4.29 3.65 1nf6P1 GLU 56 HB2 0.02 0.13 0.10 -0.04 2.09 2.30 1nf6P1 GLU 56 HB3 0.10 -0.07 0.11 -0.04 1.99 2.09 1nf6P1 GLU 56 HG2 0.09 0.36 0.10 -0.04 2.34 2.84 1nf6P1 GLU 56 HG3 0.20 -0.07 -0.05 -0.04 2.34 2.39 1nf6P1 MET 57 H -0.06 0.58 -0.10 -0.55 8.47 8.34 1nf6P1 MET 57 HA 0.00 -0.00 0.46 -0.75 4.52 4.22 1nf6P1 MET 57 HB2 -0.04 0.28 0.20 -0.04 2.15 2.55 1nf6P1 MET 57 HB3 -0.02 -0.06 0.03 -0.04 2.03 1.94 1nf6P1 MET 57 HG2 -0.04 -0.07 0.04 -0.04 2.63 2.52 1nf6P1 MET 57 HG3 -0.05 0.28 0.07 -0.04 2.56 2.83 1nf6P1 MET 57 HE3 -0.08 -0.02 -0.13 -0.04 2.10 1.83 1nf6P1 ARG 58 H -0.07 0.47 -0.25 -0.55 8.46 8.05 1nf6P1 ARG 58 HA -0.01 0.01 0.53 -0.75 4.34 4.11 1nf6P1 ARG 58 HB2 -0.03 0.07 0.12 -0.04 1.90 2.02 1nf6P1 ARG 58 HB3 -0.02 0.18 0.14 -0.04 1.80 2.06 1nf6P1 ARG 58 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.60 1nf6P1 ARG 58 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1nf6P1 ARG 58 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.19 1nf6P1 ARG 58 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1nf6P1 HIS 59 H -0.08 0.43 -0.10 -0.55 8.41 8.11 1nf6P1 HIS 59 HA -0.33 0.03 0.62 -0.75 4.63 4.20 1nf6P1 HIS 59 HB2 0.09 0.16 0.24 -0.04 3.26 3.71 1nf6P1 HIS 59 HB3 -0.09 -0.07 0.03 -0.04 3.20 3.02 1nf6P1 HIS 59 HD2 -0.07 -0.07 -0.09 -0.04 6.97 6.71 1nf6P1 HIS 59 HE1 0.11 -0.03 -0.11 -0.04 7.75 7.67 1nf6P1 ALA 60 H 0.12 0.78 0.01 -0.55 8.40 8.76 1nf6P1 ALA 60 HA 0.30 -0.04 0.44 -0.75 4.34 4.29 1nf6P1 ALA 60 HB3 0.11 0.03 0.08 -0.04 1.41 1.60 1nf6P1 GLU 61 H 0.02 0.53 -0.23 -0.55 8.60 8.37 1nf6P1 GLU 61 HA 0.02 0.01 0.36 -0.75 4.29 3.93 1nf6P1 GLU 61 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 1nf6P1 GLU 61 HB3 -0.01 0.06 0.18 -0.04 1.99 2.18 1nf6P1 GLU 61 HG2 -0.02 0.00 -0.29 -0.04 2.34 1.99 1nf6P1 GLU 61 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 1nf6P1 ASN 62 H -0.10 0.55 -0.20 -0.55 8.53 8.23 1nf6P1 ASN 62 HA -0.08 0.00 0.48 -0.75 4.76 4.41 1nf6P1 ASN 62 HB2 -0.39 0.08 0.18 -0.04 2.88 2.71 1nf6P1 ASN 62 HB3 -0.21 -0.09 0.07 -0.04 2.79 2.52 1nf6P1 ASN 62 HD21 -0.04 -0.03 0.02 -0.04 7.03 6.93 1nf6P1 ASN 62 HD22 -0.06 -0.06 0.00 -0.04 7.74 7.58 1nf6P1 PHE 63 H -0.17 0.66 -0.20 -0.55 8.34 8.08 1nf6P1 PHE 63 HA -0.15 -0.01 0.53 -0.75 4.62 4.24 1nf6P1 PHE 63 HB2 -0.04 0.18 0.22 -0.04 3.15 3.47 1nf6P1 PHE 63 HB3 -0.09 -0.05 0.02 -0.04 3.06 2.90 1nf6P1 PHE 63 HD2 -0.18 -0.04 -0.12 -0.04 7.28 6.90 1nf6P1 PHE 63 HE2 -0.59 -0.02 -0.12 -0.04 7.38 6.61 1nf6P1 PHE 63 HZ -0.61 -0.02 -0.03 -0.04 7.32 6.62 1nf6P1 ALA 64 H 0.10 0.67 -0.01 -0.55 8.40 8.62 1nf6P1 ALA 64 HA 0.05 -0.04 0.34 -0.75 4.34 3.93 1nf6P1 ALA 64 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1nf6P1 GLU 65 H 0.01 0.48 -0.30 -0.55 8.60 8.24 1nf6P1 GLU 65 HA 0.00 0.04 0.39 -0.75 4.29 3.97 1nf6P1 GLU 65 HB2 -0.02 0.07 0.10 -0.04 2.09 2.19 1nf6P1 GLU 65 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 1nf6P1 GLU 65 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 1nf6P1 GLU 65 HG3 -0.01 0.65 0.17 -0.04 2.34 3.10 1nf6P1 ARG 66 H 0.01 0.45 -0.20 -0.55 8.46 8.16 1nf6P1 ARG 66 HA -0.00 0.03 0.48 -0.75 4.34 4.09 1nf6P1 ARG 66 HB2 -0.02 0.03 0.11 -0.04 1.90 1.99 1nf6P1 ARG 66 HB3 0.02 0.16 0.17 -0.04 1.80 2.10 1nf6P1 ARG 66 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.55 1nf6P1 ARG 66 HG3 0.00 0.00 -0.21 -0.04 1.67 1.43 1nf6P1 ARG 66 HD2 -0.00 -0.00 0.07 -0.04 3.22 3.25 1nf6P1 ARG 66 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15 1nf6P1 ILE 67 H 0.02 0.54 -0.15 -0.55 8.25 8.11 1nf6P1 ILE 67 HA -0.00 -0.00 0.39 -0.75 4.18 3.81 1nf6P1 ILE 67 HB 0.01 0.19 0.09 -0.04 1.89 2.14 1nf6P1 ILE 67 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.37 1nf6P1 ILE 67 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1nf6P1 ILE 67 HG23 -0.01 0.02 -0.49 -0.04 0.93 0.42 1nf6P1 ILE 67 HD13 -0.01 -0.04 -0.30 -0.04 0.88 0.49 1nf6P1 LYS 68 H 0.01 0.49 -0.25 -0.55 8.42 8.11 1nf6P1 LYS 68 HA 0.00 0.17 0.42 -0.75 4.32 4.15 1nf6P1 LYS 68 HB2 0.00 0.14 0.20 -0.04 1.87 2.17 1nf6P1 LYS 68 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1nf6P1 LYS 68 HG2 0.01 0.13 0.09 -0.04 1.46 1.64 1nf6P1 LYS 68 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 1nf6P1 LYS 68 HD2 0.00 -0.06 0.06 -0.04 1.69 1.66 1nf6P1 LYS 68 HD3 0.00 0.28 0.08 -0.04 1.68 2.00 1nf6P1 LYS 68 HE2 0.00 -0.01 0.08 -0.04 2.99 3.02 1nf6P1 LYS 68 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1nf6P1 GLU 69 H 0.00 0.45 -0.17 -0.55 8.60 8.33 1nf6P1 GLU 69 HA -0.00 0.00 0.41 -0.75 4.29 3.95 1nf6P1 GLU 69 HB2 -0.00 0.12 0.20 -0.04 2.09 2.37 1nf6P1 GLU 69 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.92 1nf6P1 GLU 69 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1nf6P1 GLU 69 HG3 -0.00 0.26 0.11 -0.04 2.34 2.66 1nf6P1 LEU 70 H -0.00 0.32 -0.64 -0.55 8.37 7.51 1nf6P1 LEU 70 HA 0.00 0.09 0.73 -0.75 4.35 4.42 1nf6P1 LEU 70 HB2 -0.00 0.05 0.11 -0.04 1.64 1.76 1nf6P1 LEU 70 HB3 -0.00 -0.09 0.14 -0.04 1.64 1.65 1nf6P1 LEU 70 HG 0.00 0.16 -0.06 -0.04 1.64 1.70 1nf6P1 LEU 70 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 1nf6P1 LEU 70 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1nf6P1 GLY 71 H -0.00 0.46 -0.28 -0.55 8.43 8.06 1nf6P1 GLY 71 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1nf6P1 GLY 71 HA3 -0.00 0.00 0.49 -0.51 4.01 3.99 1nf6P1 GLY 72 H -0.00 0.54 -0.05 -0.55 8.43 8.37 1nf6P1 GLY 72 HA2 -0.01 0.14 0.68 -0.51 4.01 4.31 1nf6P1 GLY 72 HA3 -0.01 -0.04 0.19 -0.51 4.01 3.64 1nf6P1 GLU 73 H -0.01 0.14 0.08 -0.55 8.60 8.26 1nf6P1 GLU 73 HA -0.00 0.24 0.85 -0.75 4.29 4.62 1nf6P1 GLU 73 HB2 -0.00 0.01 -0.03 -0.04 2.09 2.03 1nf6P1 GLU 73 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.95 1nf6P1 GLU 73 HG2 -0.00 -0.07 -0.06 -0.04 2.34 2.17 1nf6P1 GLU 73 HG3 0.00 0.11 -0.27 -0.04 2.34 2.15 1nf6P1 PRO 74 HA 0.01 -0.05 0.45 -0.51 4.44 4.34 1nf6P1 PRO 74 HB2 0.02 0.07 0.07 -0.04 2.28 2.40 1nf6P1 PRO 74 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 1nf6P1 PRO 74 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 1nf6P1 PRO 74 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1nf6P1 PRO 74 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1nf6P1 PRO 74 HD3 0.00 0.27 0.23 -0.04 3.65 4.11 1nf6P1 THR 75 H 0.00 0.03 0.21 -0.55 8.28 7.97 1nf6P1 THR 75 HA 0.00 0.07 0.38 -0.75 4.39 4.09 1nf6P1 THR 75 HB -0.01 0.04 0.19 -0.04 4.32 4.50 1nf6P1 THR 75 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 1nf6P1 THR 76 H 0.01 0.04 0.19 -0.55 8.28 7.97 1nf6P1 THR 76 HA 0.03 0.25 0.86 -0.75 4.39 4.78 1nf6P1 THR 76 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1nf6P1 THR 76 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1nf6P1 GLN 77 H 0.02 0.03 0.11 -0.55 8.47 8.07 1nf6P1 GLN 77 HA 0.00 0.20 0.96 -0.75 4.36 4.77 1nf6P1 LYS 78 H -0.02 0.12 0.13 -0.55 8.42 8.09 1nf6P1 LYS 78 HA 0.06 0.21 0.71 -0.75 4.32 4.55 1nf6P1 LYS 78 HB2 0.11 -0.01 -0.11 -0.04 1.87 1.82 1nf6P1 LYS 78 HB3 -0.01 -0.01 -0.21 -0.04 1.79 1.52 1nf6P1 LYS 78 HG2 -0.07 -0.09 0.08 -0.04 1.46 1.34 1nf6P1 LYS 78 HG3 0.02 0.17 -0.20 -0.04 1.46 1.41 1nf6P1 LYS 78 HD2 -0.28 -0.02 -0.05 -0.04 1.69 1.31 1nf6P1 LYS 78 HD3 -0.62 0.04 -0.06 -0.04 1.68 1.00 1nf6P1 LYS 78 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.80 1nf6P1 LYS 78 HE3 -0.42 -0.02 0.01 -0.04 2.99 2.52 1nf6P1 GLU 79 H 0.08 0.62 0.14 -0.55 8.60 8.90 1nf6P1 GLU 79 HA 0.00 0.05 0.58 -0.75 4.29 4.16 1nf6P1 GLU 79 HB2 0.03 -0.01 -0.12 -0.04 2.09 1.95 1nf6P1 GLU 79 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.89 1nf6P1 GLU 79 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.25 1nf6P1 GLU 79 HG3 -0.07 0.00 -0.31 -0.04 2.34 1.92 1nf6P1 GLY 80 H -0.02 0.14 0.15 -0.55 8.43 8.16 1nf6P1 GLY 80 HA2 -0.04 -0.03 0.32 -0.51 4.01 3.75 1nf6P1 GLY 80 HA3 -0.17 0.16 0.59 -0.51 4.01 4.08 1nf6P1 LYS 81 H 0.01 0.09 0.13 -0.55 8.42 8.10 1nf6P1 LYS 81 HA 0.05 0.16 0.74 -0.75 4.32 4.51 1nf6P1 LYS 81 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1nf6P1 LYS 81 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 1nf6P1 LYS 81 HG2 0.05 -0.05 -0.67 -0.04 1.46 0.74 1nf6P1 LYS 81 HG3 0.03 0.10 -0.12 -0.04 1.46 1.43 1nf6P1 LYS 81 HD2 0.01 0.01 -0.05 -0.04 1.69 1.63 1nf6P1 LYS 81 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1nf6P1 LYS 81 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1nf6P1 LYS 81 HE3 0.03 -0.03 -0.22 -0.04 2.99 2.73 1nf6P1 VAL 82 H 0.04 0.13 0.11 -0.55 8.24 7.97 1nf6P1 VAL 82 HA 0.06 0.14 0.69 -0.75 4.13 4.26 1nf6P1 VAL 82 HB -0.01 -0.02 0.05 -0.04 2.12 2.09 1nf6P1 VAL 82 HG13 -0.03 -0.00 -0.26 -0.04 0.97 0.63 1nf6P1 VAL 82 HG23 -0.15 0.02 -0.10 -0.04 0.95 0.68 1nf6P1 VAL 83 H 0.04 0.17 0.13 -0.55 8.24 8.03 1nf6P1 VAL 83 HA 0.03 0.13 0.77 -0.75 4.13 4.31 1nf6P1 VAL 83 HB 0.03 -0.03 0.12 -0.04 2.12 2.19 1nf6P1 VAL 83 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1nf6P1 VAL 83 HG23 0.05 0.02 -0.03 -0.04 0.95 0.94 1nf6P1 THR 84 H 0.02 0.18 0.13 -0.55 8.28 8.06 1nf6P1 THR 84 HA 0.03 0.21 0.92 -0.75 4.39 4.80 1nf6P1 THR 84 HB 0.03 -0.06 0.10 -0.04 4.32 4.36 1nf6P1 THR 84 HG23 0.03 0.03 -0.16 -0.04 1.22 1.08 1nf6P1 GLY 85 H 0.03 0.16 0.11 -0.55 8.43 8.19 1nf6P1 GLY 85 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 1nf6P1 GLY 85 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1nf6P1 GLN 86 H 0.02 0.04 -0.42 -0.55 8.47 7.56 1nf6P1 GLN 86 HA 0.02 0.09 0.54 -0.75 4.36 4.26 1nf6P1 GLN 86 HB2 -0.01 -0.01 -0.06 -0.04 2.15 2.03 1nf6P1 GLN 86 HB3 0.00 -0.08 -0.07 -0.04 2.02 1.83 1nf6P1 GLN 86 HG2 0.01 -0.01 -0.14 -0.04 2.40 2.22 1nf6P1 GLN 86 HG3 0.01 0.01 -0.40 -0.04 2.39 1.97 1nf6P1 GLN 86 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1nf6P1 GLN 86 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.55 1nf6P1 ALA 87 H 0.02 0.09 0.16 -0.55 8.40 8.12 1nf6P1 ALA 87 HA 0.05 0.17 0.44 -0.75 4.34 4.25 1nf6P1 ALA 87 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 1nf6P1 VAL 88 H 0.09 0.19 0.15 -0.55 8.24 8.12 1nf6P1 VAL 88 HA 0.13 0.10 0.39 -0.75 4.13 4.00 1nf6P1 VAL 88 HB 0.11 0.01 0.17 -0.04 2.12 2.37 1nf6P1 VAL 88 HG13 0.15 0.01 -0.15 -0.04 0.97 0.94 1nf6P1 VAL 88 HG23 0.20 0.02 0.05 -0.04 0.95 1.18 1nf6P1 PRO 89 HA 0.12 0.10 0.38 -0.51 4.44 4.53 1nf6P1 PRO 89 HB2 0.04 0.04 -0.06 -0.04 2.28 2.26 1nf6P1 PRO 89 HB3 0.04 0.09 0.06 -0.04 2.02 2.17 1nf6P1 PRO 89 HG2 0.04 0.08 0.04 -0.04 2.03 2.16 1nf6P1 PRO 89 HG3 0.05 0.08 0.04 -0.04 2.03 2.16 1nf6P1 PRO 89 HD2 0.06 0.02 -0.05 -0.04 3.68 3.67 1nf6P1 PRO 89 HD3 0.08 0.09 0.15 -0.04 3.65 3.93 1nf6P1 VAL 90 H 0.04 0.13 -0.47 -0.55 8.24 7.39 1nf6P1 VAL 90 HA 0.02 0.11 0.49 -0.75 4.13 3.99 1nf6P1 VAL 90 HB 0.01 0.02 0.05 -0.04 2.12 2.15 1nf6P1 VAL 90 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1nf6P1 VAL 90 HG23 0.02 0.01 -0.00 -0.04 0.95 0.93 1nf6P1 ILE 91 H -0.01 0.66 -0.17 -0.55 8.25 8.19 1nf6P1 ILE 91 HA -0.13 0.00 0.38 -0.75 4.18 3.68 1nf6P1 ILE 91 HB -0.13 0.18 0.20 -0.04 1.89 2.10 1nf6P1 ILE 91 HG12 -0.08 -0.07 0.00 -0.04 1.49 1.30 1nf6P1 ILE 91 HG13 -0.04 0.07 -0.21 -0.04 1.21 0.99 1nf6P1 ILE 91 HG23 -0.73 -0.01 -0.13 -0.04 0.93 0.01 1nf6P1 ILE 91 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 1nf6P1 TYR 92 H 0.06 0.43 -0.14 -0.55 8.29 8.09 1nf6P1 TYR 92 HA -0.12 0.03 0.52 -0.75 4.56 4.24 1nf6P1 TYR 92 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 1nf6P1 TYR 92 HB3 -0.01 0.09 0.10 -0.04 2.98 3.13 1nf6P1 TYR 92 HD2 0.12 0.11 0.04 -0.04 7.15 7.38 1nf6P1 TYR 92 HE2 0.19 -0.01 -0.04 -0.04 6.85 6.95 1nf6P1 GLU 93 H 0.05 0.38 -0.27 -0.55 8.60 8.21 1nf6P1 GLU 93 HA 0.02 0.03 0.51 -0.75 4.29 4.10 1nf6P1 GLU 93 HB2 0.02 -0.03 0.11 -0.04 2.09 2.16 1nf6P1 GLU 93 HB3 0.02 0.17 0.28 -0.04 1.99 2.42 1nf6P1 GLU 93 HG2 0.00 0.02 -0.18 -0.04 2.34 2.14 1nf6P1 GLU 93 HG3 0.01 -0.05 -0.13 -0.04 2.34 2.12 1nf6P1 SER 94 H -0.04 0.92 -0.00 -0.55 8.46 8.80 1nf6P1 SER 94 HA -0.01 0.02 0.50 -0.75 4.49 4.24 1nf6P1 SER 94 HB2 -0.05 0.09 0.16 -0.04 3.95 4.11 1nf6P1 SER 94 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84 1nf6P1 ASP 95 H -0.18 0.59 -0.09 -0.55 8.40 8.17 1nf6P1 ASP 95 HA -0.09 -0.02 0.38 -0.75 4.63 4.15 1nf6P1 ASP 95 HB2 -0.72 0.10 0.19 -0.04 2.71 2.23 1nf6P1 ASP 95 HB3 -1.95 -0.05 0.00 -0.04 2.70 0.66 1nf6P1 ALA 96 H -0.07 0.58 -0.20 -0.55 8.40 8.16 1nf6P1 ALA 96 HA 0.14 0.01 0.55 -0.75 4.34 4.28 1nf6P1 ALA 96 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1nf6P1 ASP 97 H 0.00 0.48 -0.19 -0.55 8.40 8.15 1nf6P1 ASP 97 HA 0.02 0.02 0.52 -0.75 4.63 4.43 1nf6P1 ASP 97 HB2 0.01 0.14 0.21 -0.04 2.71 3.03 1nf6P1 ASP 97 HB3 0.00 -0.07 0.07 -0.04 2.70 2.66 1nf6P1 GLN 98 H 0.03 0.61 -0.12 -0.55 8.47 8.44 1nf6P1 GLN 98 HA 0.03 0.00 0.49 -0.75 4.36 4.13 1nf6P1 GLN 98 HB2 0.07 0.06 0.08 -0.04 2.15 2.32 1nf6P1 GLN 98 HB3 0.13 0.08 0.12 -0.04 2.02 2.30 1nf6P1 GLN 98 HG2 0.10 -0.04 -0.10 -0.04 2.40 2.32 1nf6P1 GLN 98 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 1nf6P1 GLN 98 HE21 -0.05 -0.05 -0.01 -0.04 6.97 6.82 1nf6P1 GLN 98 HE22 0.09 -0.00 0.01 -0.04 7.69 7.74 1nf6P1 GLU 99 H 0.11 0.63 -0.05 -0.55 8.60 8.75 1nf6P1 GLU 99 HA 0.13 0.02 0.51 -0.75 4.29 4.20 1nf6P1 GLU 99 HB2 0.19 0.07 0.13 -0.04 2.09 2.44 1nf6P1 GLU 99 HB3 0.18 -0.01 0.07 -0.04 1.99 2.18 1nf6P1 GLU 99 HG2 0.33 0.20 0.06 -0.04 2.34 2.89 1nf6P1 GLU 99 HG3 0.48 -0.05 -0.19 -0.04 2.34 2.54 1nf6P1 ASP 100 H 0.05 0.45 -0.33 -0.55 8.40 8.03 1nf6P1 ASP 100 HA 0.01 0.01 0.48 -0.75 4.63 4.38 1nf6P1 ASP 100 HB2 0.03 0.13 0.17 -0.04 2.71 2.99 1nf6P1 ASP 100 HB3 0.01 0.14 0.20 -0.04 2.70 3.01 1nf6P1 ALA 101 H -0.01 0.60 0.00 -0.55 8.40 8.46 1nf6P1 ALA 101 HA -0.05 0.02 0.45 -0.75 4.34 4.01 1nf6P1 ALA 101 HB3 -0.03 0.02 0.11 -0.04 1.41 1.48 1nf6P1 THR 102 H -0.05 0.59 -0.18 -0.55 8.28 8.08 1nf6P1 THR 102 HA -0.23 -0.03 0.46 -0.75 4.39 3.84 1nf6P1 THR 102 HB -0.08 0.13 0.21 -0.04 4.32 4.54 1nf6P1 THR 102 HG23 -0.62 -0.02 -0.12 -0.04 1.22 0.42 1nf6P1 ILE 103 H -0.10 0.56 -0.20 -0.55 8.25 7.96 1nf6P1 ILE 103 HA -0.09 -0.02 0.45 -0.75 4.18 3.77 1nf6P1 ILE 103 HB -0.03 0.16 0.20 -0.04 1.89 2.18 1nf6P1 ILE 103 HG12 0.01 -0.04 0.05 -0.04 1.49 1.48 1nf6P1 ILE 103 HG13 -0.01 0.15 0.09 -0.04 1.21 1.39 1nf6P1 ILE 103 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1nf6P1 ILE 103 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 1nf6P1 GLU 104 H -0.08 0.54 -0.11 -0.55 8.60 8.41 1nf6P1 GLU 104 HA -0.07 0.01 0.45 -0.75 4.29 3.93 1nf6P1 GLU 104 HB2 -0.07 0.13 0.22 -0.04 2.09 2.32 1nf6P1 GLU 104 HB3 -0.08 -0.05 -0.01 -0.04 1.99 1.81 1nf6P1 GLU 104 HG2 -0.04 0.10 0.05 -0.04 2.34 2.41 1nf6P1 GLU 104 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.24 1nf6P1 ALA 105 H -0.17 0.57 -0.19 -0.55 8.40 8.07 1nf6P1 ALA 105 HA -0.38 0.03 0.46 -0.75 4.34 3.69 1nf6P1 ALA 105 HB3 -0.27 0.02 0.13 -0.04 1.41 1.25 1nf6P1 TYR 106 H -0.04 0.72 0.12 -0.55 8.29 8.53 1nf6P1 TYR 106 HA -0.41 -0.06 0.41 -0.75 4.56 3.75 1nf6P1 TYR 106 HB2 0.04 0.14 0.15 -0.04 3.06 3.35 1nf6P1 TYR 106 HB3 0.21 -0.05 0.06 -0.04 2.98 3.16 1nf6P1 TYR 106 HD2 0.19 -0.08 -0.01 -0.04 7.15 7.20 1nf6P1 TYR 106 HE2 0.31 -0.02 -0.00 -0.04 6.85 7.10 1nf6P1 SER 107 H -0.10 0.43 -0.62 -0.55 8.46 7.64 1nf6P1 SER 107 HA -0.05 -0.00 0.52 -0.75 4.49 4.21 1nf6P1 SER 107 HB2 -0.08 0.16 0.11 -0.04 3.95 4.10 1nf6P1 SER 107 HB3 -0.04 -0.09 0.08 -0.04 3.93 3.84 1nf6P1 GLN 108 H -0.28 0.54 -0.14 -0.55 8.47 8.04 1nf6P1 GLN 108 HA -0.09 0.05 0.63 -0.75 4.36 4.20 1nf6P1 GLN 108 HB2 -0.36 0.20 0.28 -0.04 2.15 2.23 1nf6P1 GLN 108 HB3 -0.10 -0.08 0.02 -0.04 2.02 1.82 1nf6P1 GLN 108 HG2 -0.07 -0.05 0.06 -0.04 2.40 2.30 1nf6P1 GLN 108 HG3 -0.11 0.03 0.04 -0.04 2.39 2.31 1nf6P1 GLN 108 HE21 -0.10 -0.08 -0.07 -0.04 6.97 6.68 1nf6P1 GLN 108 HE22 -0.13 0.27 -0.02 -0.04 7.69 7.77 1nf6P1 PHE 109 H -0.50 0.53 0.05 -0.55 8.34 7.87 1nf6P1 PHE 109 HA -0.22 0.01 0.44 -0.75 4.62 4.10 1nf6P1 PHE 109 HB2 -1.26 0.09 0.15 -0.04 3.15 2.09 1nf6P1 PHE 109 HB3 -0.78 -0.04 -0.00 -0.04 3.06 2.19 1nf6P1 PHE 109 HD2 -0.20 -0.03 -0.05 -0.04 7.28 6.97 1nf6P1 PHE 109 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.31 1nf6P1 PHE 109 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 1nf6P1 LEU 110 H -0.32 0.70 -0.16 -0.55 8.37 8.04 1nf6P1 LEU 110 HA 0.00 -0.03 0.45 -0.75 4.35 4.02 1nf6P1 LEU 110 HB2 -0.07 0.23 0.18 -0.04 1.64 1.94 1nf6P1 LEU 110 HB3 -0.03 0.12 0.03 -0.04 1.64 1.73 1nf6P1 LEU 110 HG 0.14 0.02 0.11 -0.04 1.64 1.87 1nf6P1 LEU 110 HD13 0.07 0.00 -0.05 -0.04 0.93 0.91 1nf6P1 LEU 110 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.81 1nf6P1 LYS 111 H -0.05 0.34 -0.42 -0.55 8.42 7.74 1nf6P1 LYS 111 HA -0.00 -0.02 0.41 -0.75 4.32 3.96 1nf6P1 LYS 111 HB2 -0.03 0.12 0.22 -0.04 1.87 2.14 1nf6P1 LYS 111 HB3 -0.02 0.20 0.17 -0.04 1.79 2.10 1nf6P1 LYS 111 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.36 1nf6P1 LYS 111 HG3 -0.00 -0.06 0.08 -0.04 1.46 1.44 1nf6P1 LYS 111 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1nf6P1 LYS 111 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 1nf6P1 LYS 111 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1nf6P1 LYS 111 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.94 1nf6P1 VAL 112 H 0.01 0.41 -0.16 -0.55 8.24 7.95 1nf6P1 VAL 112 HA 0.01 0.03 0.48 -0.75 4.13 3.91 1nf6P1 VAL 112 HB 0.03 0.14 0.19 -0.04 2.12 2.43 1nf6P1 VAL 112 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1nf6P1 VAL 112 HG23 0.05 0.03 0.03 -0.04 0.95 1.02 1nf6P1 CYS 113 H 0.03 0.55 -0.11 -0.55 8.50 8.42 1nf6P1 CYS 113 HA 0.04 0.01 0.31 -0.75 4.58 4.19 1nf6P1 CYS 113 HB2 0.09 0.16 0.14 -0.04 2.97 3.33 1nf6P1 CYS 113 HB3 0.09 0.03 0.01 -0.04 2.97 3.05 1nf6P1 LYS 114 H 0.03 0.56 -0.17 -0.55 8.42 8.29 1nf6P1 LYS 114 HA 0.03 -0.06 0.42 -0.75 4.32 3.95 1nf6P1 LYS 114 HB2 0.01 0.13 0.08 -0.04 1.87 2.06 1nf6P1 LYS 114 HB3 0.02 -0.04 0.03 -0.04 1.79 1.75 1nf6P1 LYS 114 HG2 0.03 -0.09 -0.00 -0.04 1.46 1.36 1nf6P1 LYS 114 HG3 0.03 0.23 0.06 -0.04 1.46 1.74 1nf6P1 LYS 114 HD2 0.01 0.01 -0.14 -0.04 1.69 1.53 1nf6P1 LYS 114 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1nf6P1 LYS 114 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1nf6P1 LYS 114 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1nf6P1 GLU 115 H 0.02 0.47 -0.22 -0.55 8.60 8.32 1nf6P1 GLU 115 HA 0.01 0.02 0.51 -0.75 4.29 4.08 1nf6P1 GLU 115 HB2 0.01 0.10 0.19 -0.04 2.09 2.35 1nf6P1 GLU 115 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 1nf6P1 GLU 115 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 1nf6P1 GLU 115 HG3 0.01 0.15 0.12 -0.04 2.34 2.58 1nf6P1 GLN 116 H 0.02 0.53 -0.13 -0.55 8.47 8.34 1nf6P1 GLN 116 HA 0.01 0.14 0.65 -0.75 4.36 4.40 1nf6P1 GLN 116 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 1nf6P1 GLN 116 HB3 0.01 -0.07 0.19 -0.04 2.02 2.11 1nf6P1 GLN 116 HG2 0.01 0.18 -0.03 -0.04 2.40 2.53 1nf6P1 GLN 116 HG3 0.01 -0.10 -0.01 -0.04 2.39 2.25 1nf6P1 GLN 116 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 1nf6P1 GLN 116 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.56 1nf6P1 GLY 117 H 0.01 0.33 -0.83 -0.55 8.43 7.41 1nf6P1 GLY 117 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1nf6P1 GLY 117 HA3 0.01 0.01 0.37 -0.51 4.01 3.90 1nf6P1 ASP 118 H 0.03 0.73 -0.14 -0.55 8.40 8.47 1nf6P1 ASP 118 HA 0.02 0.17 0.95 -0.75 4.63 5.01 1nf6P1 ASP 118 HB2 0.02 0.21 -0.14 -0.04 2.71 2.76 1nf6P1 ASP 118 HB3 0.04 -0.02 0.15 -0.04 2.70 2.83 1nf6P1 ILE 119 H 0.02 0.31 -0.07 -0.55 8.25 7.96 1nf6P1 ILE 119 HA 0.03 0.08 0.31 -0.75 4.18 3.85 1nf6P1 ILE 119 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1nf6P1 ILE 119 HG12 0.02 0.07 -0.00 -0.04 1.49 1.53 1nf6P1 ILE 119 HG13 0.01 0.04 0.01 -0.04 1.21 1.23 1nf6P1 ILE 119 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 1nf6P1 ILE 119 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 1nf6P1 VAL 120 H 0.02 0.14 -0.17 -0.55 8.24 7.68 1nf6P1 VAL 120 HA 0.02 0.10 0.38 -0.75 4.13 3.87 1nf6P1 VAL 120 HB 0.01 0.02 0.06 -0.04 2.12 2.17 1nf6P1 VAL 120 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 1nf6P1 VAL 120 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1nf6P1 THR 121 H 0.04 0.16 -0.20 -0.55 8.28 7.73 1nf6P1 THR 121 HA 0.02 0.10 0.57 -0.75 4.39 4.32 1nf6P1 THR 121 HB 0.09 0.09 0.04 -0.04 4.32 4.50 1nf6P1 THR 121 HG23 0.08 0.00 -0.02 -0.04 1.22 1.24 1nf6P1 ALA 122 H 0.08 0.41 -0.24 -0.55 8.40 8.10 1nf6P1 ALA 122 HA 0.20 0.02 0.45 -0.75 4.34 4.26 1nf6P1 ALA 122 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 1nf6P1 ARG 123 H 0.05 0.55 -0.14 -0.55 8.46 8.37 1nf6P1 ARG 123 HA 0.05 0.02 0.46 -0.75 4.34 4.11 1nf6P1 ARG 123 HB2 0.02 0.14 0.17 -0.04 1.90 2.19 1nf6P1 ARG 123 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 1nf6P1 ARG 123 HG2 0.03 0.11 0.07 -0.04 1.67 1.84 1nf6P1 ARG 123 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1nf6P1 ARG 123 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 1nf6P1 ARG 123 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1nf6P1 LEU 124 H 0.02 0.41 -0.21 -0.55 8.37 8.03 1nf6P1 LEU 124 HA -0.06 0.01 0.45 -0.75 4.35 3.99 1nf6P1 LEU 124 HB2 -0.07 0.04 0.13 -0.04 1.64 1.71 1nf6P1 LEU 124 HB3 -0.09 0.13 0.16 -0.04 1.64 1.81 1nf6P1 LEU 124 HG -0.30 -0.04 -0.21 -0.04 1.64 1.06 1nf6P1 LEU 124 HD13 -0.20 -0.02 0.04 -0.04 0.93 0.71 1nf6P1 LEU 124 HD23 -0.13 -0.00 -0.09 -0.04 0.89 0.62 1nf6P1 PHE 125 H 0.16 0.49 -0.25 -0.55 8.34 8.19 1nf6P1 PHE 125 HA 0.09 0.02 0.56 -0.75 4.62 4.53 1nf6P1 PHE 125 HB2 0.06 0.14 0.18 -0.04 3.15 3.49 1nf6P1 PHE 125 HB3 0.09 0.00 -0.00 -0.04 3.06 3.11 1nf6P1 PHE 125 HD2 0.00 0.02 -0.02 -0.04 7.28 7.23 1nf6P1 PHE 125 HE2 -0.51 -0.01 -0.05 -0.04 7.38 6.76 1nf6P1 PHE 125 HZ -0.45 0.02 -0.11 -0.04 7.32 6.74 1nf6P1 GLU 126 H 0.15 0.50 -0.07 -0.55 8.60 8.63 1nf6P1 GLU 126 HA 0.11 0.01 0.45 -0.75 4.29 4.10 1nf6P1 GLU 126 HB2 0.06 0.11 0.26 -0.04 2.09 2.47 1nf6P1 GLU 126 HB3 0.05 -0.04 0.00 -0.04 1.99 1.95 1nf6P1 GLU 126 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 1nf6P1 GLU 126 HG3 0.09 0.10 0.05 -0.04 2.34 2.54 1nf6P1 ARG 127 H 0.02 0.57 -0.11 -0.55 8.46 8.39 1nf6P1 ARG 127 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1nf6P1 ARG 127 HB2 -0.04 0.09 0.11 -0.04 1.90 2.01 1nf6P1 ARG 127 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 1nf6P1 ARG 127 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 1nf6P1 ARG 127 HG3 -0.00 0.16 0.05 -0.04 1.67 1.83 1nf6P1 ARG 127 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1nf6P1 ARG 127 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1nf6P1 ILE 128 H -0.03 0.46 -0.17 -0.55 8.25 7.96 1nf6P1 ILE 128 HA -0.21 0.03 0.55 -0.75 4.18 3.81 1nf6P1 ILE 128 HB -0.08 0.14 0.21 -0.04 1.89 2.13 1nf6P1 ILE 128 HG12 -0.59 -0.05 0.04 -0.04 1.49 0.86 1nf6P1 ILE 128 HG13 -0.29 0.06 0.08 -0.04 1.21 1.02 1nf6P1 ILE 128 HG23 -0.25 -0.02 -0.08 -0.04 0.93 0.54 1nf6P1 ILE 128 HD13 -0.82 -0.01 0.02 -0.04 0.88 0.02 1nf6P1 ILE 129 H 0.14 0.67 -0.14 -0.55 8.25 8.37 1nf6P1 ILE 129 HA 0.16 -0.02 0.47 -0.75 4.18 4.03 1nf6P1 ILE 129 HB 0.13 0.23 0.19 -0.04 1.89 2.39 1nf6P1 ILE 129 HG12 0.19 -0.04 0.04 -0.04 1.49 1.64 1nf6P1 ILE 129 HG13 0.42 -0.04 0.04 -0.04 1.21 1.59 1nf6P1 ILE 129 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.76 1nf6P1 ILE 129 HD13 0.15 -0.00 -0.27 -0.04 0.88 0.72 1nf6P1 GLU 130 H 0.03 0.42 -0.29 -0.55 8.60 8.21 1nf6P1 GLU 130 HA 0.01 0.02 0.56 -0.75 4.29 4.13 1nf6P1 GLU 130 HB2 0.00 0.19 0.16 -0.04 2.09 2.40 1nf6P1 GLU 130 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.94 1nf6P1 GLU 130 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 1nf6P1 GLU 130 HG3 0.02 0.25 0.09 -0.04 2.34 2.67 1nf6P1 GLU 131 H -0.02 0.36 -0.28 -0.55 8.60 8.11 1nf6P1 GLU 131 HA -0.10 0.04 0.57 -0.75 4.29 4.04 1nf6P1 GLU 131 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 1nf6P1 GLU 131 HB3 -0.03 -0.06 0.09 -0.04 1.99 1.93 1nf6P1 GLU 131 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1nf6P1 GLU 131 HG3 -0.03 0.33 0.16 -0.04 2.34 2.76 1nf6P1 GLU 132 H 0.00 0.52 -0.10 -0.55 8.60 8.48 1nf6P1 GLU 132 HA 0.02 0.01 0.51 -0.75 4.29 4.07 1nf6P1 GLU 132 HB2 0.05 0.14 0.17 -0.04 2.09 2.42 1nf6P1 GLU 132 HB3 0.07 -0.02 0.07 -0.04 1.99 2.07 1nf6P1 GLU 132 HG2 0.15 0.26 0.03 -0.04 2.34 2.74 1nf6P1 GLU 132 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 1nf6P1 GLN 133 H 0.00 0.49 -0.21 -0.55 8.47 8.20 1nf6P1 GLN 133 HA 0.04 -0.01 0.46 -0.75 4.36 4.09 1nf6P1 GLN 133 HB2 0.02 0.04 0.13 -0.04 2.15 2.30 1nf6P1 GLN 133 HB3 0.00 0.17 0.16 -0.04 2.02 2.31 1nf6P1 GLN 133 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 1nf6P1 GLN 133 HG3 0.01 -0.01 -0.17 -0.04 2.39 2.18 1nf6P1 GLN 133 HE21 0.02 -0.01 0.00 -0.04 6.97 6.93 1nf6P1 GLN 133 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1nf6P1 ALA 134 H -0.06 0.38 -0.30 -0.55 8.40 7.88 1nf6P1 ALA 134 HA 0.01 0.02 0.52 -0.75 4.34 4.14 1nf6P1 ALA 134 HB3 -0.06 0.06 0.13 -0.04 1.41 1.50 1nf6P1 HIS 135 H -0.11 0.50 -0.09 -0.55 8.41 8.17 1nf6P1 HIS 135 HA -0.16 -0.00 0.46 -0.75 4.63 4.17 1nf6P1 HIS 135 HB2 0.11 0.16 0.24 -0.04 3.26 3.73 1nf6P1 HIS 135 HB3 0.05 -0.06 0.03 -0.04 3.20 3.18 1nf6P1 HIS 135 HD2 -0.09 -0.06 -0.04 -0.04 6.97 6.73 1nf6P1 HIS 135 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.58 1nf6P1 LEU 136 H 0.15 0.87 0.05 -0.55 8.37 8.90 1nf6P1 LEU 136 HA 0.26 -0.02 0.42 -0.75 4.35 4.25 1nf6P1 LEU 136 HB2 0.12 -0.00 0.02 -0.04 1.64 1.74 1nf6P1 LEU 136 HB3 0.08 0.07 0.15 -0.04 1.64 1.90 1nf6P1 LEU 136 HG 0.07 -0.02 -0.29 -0.04 1.64 1.35 1nf6P1 LEU 136 HD13 0.10 -0.04 0.09 -0.04 0.93 1.04 1nf6P1 LEU 136 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 1nf6P1 THR 137 H 0.07 0.63 -0.23 -0.55 8.28 8.21 1nf6P1 THR 137 HA 0.03 -0.03 0.43 -0.75 4.39 4.07 1nf6P1 THR 137 HB 0.04 0.16 0.20 -0.04 4.32 4.68 1nf6P1 THR 137 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 1nf6P1 TYR 138 H 0.11 0.55 -0.10 -0.55 8.29 8.30 1nf6P1 TYR 138 HA -0.05 -0.00 0.49 -0.75 4.56 4.24 1nf6P1 TYR 138 HB2 -0.10 0.03 0.12 -0.04 3.06 3.07 1nf6P1 TYR 138 HB3 -0.31 0.14 0.17 -0.04 2.98 2.94 1nf6P1 TYR 138 HD2 -0.40 0.03 -0.07 -0.04 7.15 6.67 1nf6P1 TYR 138 HE2 0.07 0.00 -0.07 -0.04 6.85 6.82 1nf6P1 TYR 139 H 0.06 0.57 -0.17 -0.55 8.29 8.21 1nf6P1 TYR 139 HA 0.01 -0.02 0.41 -0.75 4.56 4.21 1nf6P1 TYR 139 HB2 0.08 0.15 0.13 -0.04 3.06 3.38 1nf6P1 TYR 139 HB3 0.09 -0.02 -0.01 -0.04 2.98 2.99 1nf6P1 TYR 139 HD2 0.22 -0.02 -0.12 -0.04 7.15 7.18 1nf6P1 TYR 139 HE2 -0.11 -0.02 -0.05 -0.04 6.85 6.63 1nf6P1 GLU 140 H 0.07 0.54 -0.10 -0.55 8.60 8.57 1nf6P1 GLU 140 HA -0.00 0.01 0.55 -0.75 4.29 4.09 1nf6P1 GLU 140 HB2 -0.01 0.15 0.19 -0.04 2.09 2.38 1nf6P1 GLU 140 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.86 1nf6P1 GLU 140 HG2 0.02 -0.06 0.04 -0.04 2.34 2.29 1nf6P1 GLU 140 HG3 0.06 0.06 0.07 -0.04 2.34 2.50 1nf6P1 ASN 141 H -0.13 0.60 -0.05 -0.55 8.53 8.41 1nf6P1 ASN 141 HA -0.32 0.01 0.47 -0.75 4.76 4.17 1nf6P1 ASN 141 HB2 -0.21 0.11 0.19 -0.04 2.88 2.92 1nf6P1 ASN 141 HB3 -0.27 -0.05 0.02 -0.04 2.79 2.45 1nf6P1 ASN 141 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 1nf6P1 ASN 141 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 1nf6P1 ILE 142 H -0.39 0.59 -0.10 -0.55 8.25 7.79 1nf6P1 ILE 142 HA -0.33 0.01 0.36 -0.75 4.18 3.47 1nf6P1 ILE 142 HB -0.58 0.08 0.12 -0.04 1.89 1.47 1nf6P1 ILE 142 HG12 -1.09 0.34 0.11 -0.04 1.49 0.81 1nf6P1 ILE 142 HG13 -0.76 -0.04 -0.01 -0.04 1.21 0.36 1nf6P1 ILE 142 HG23 -0.83 -0.03 -0.12 -0.04 0.93 -0.09 1nf6P1 ILE 142 HD13 -0.13 -0.03 -0.05 -0.04 0.88 0.63 1nf6P1 GLY 143 H -0.16 0.57 -0.18 -0.55 8.43 8.11 1nf6P1 GLY 143 HA2 -0.06 -0.06 0.38 -0.51 4.01 3.75 1nf6P1 GLY 143 HA3 -0.03 0.09 0.29 -0.51 4.01 3.85 1nf6P1 SER 144 H -0.22 0.63 -0.26 -0.55 8.46 8.05 1nf6P1 SER 144 HA -0.12 -0.02 0.46 -0.75 4.49 4.06 1nf6P1 SER 144 HB2 -0.14 -0.06 0.09 -0.04 3.95 3.81 1nf6P1 SER 144 HB3 -0.26 0.25 0.22 -0.04 3.93 4.10 1nf6P1 HIS 145 H -0.51 0.63 -0.01 -0.55 8.41 7.97 1nf6P1 HIS 145 HA -0.29 0.03 0.32 -0.75 4.63 3.95 1nf6P1 HIS 145 HB2 -1.11 0.07 0.09 -0.04 3.26 2.28 1nf6P1 HIS 145 HB3 -1.16 -0.07 0.01 -0.04 3.20 1.94 1nf6P1 HIS 145 HD2 -0.20 -0.02 -0.04 -0.04 6.97 6.67 1nf6P1 HIS 145 HE1 -0.11 -0.03 -0.05 -0.04 7.75 7.51 1nf6P1 ILE 146 H -0.19 0.49 -0.39 -0.55 8.25 7.61 1nf6P1 ILE 146 HA 0.02 0.01 0.38 -0.75 4.18 3.84 1nf6P1 ILE 146 HB -0.05 0.20 0.14 -0.04 1.89 2.14 1nf6P1 ILE 146 HG12 0.12 -0.08 -0.04 -0.04 1.49 1.45 1nf6P1 ILE 146 HG13 -0.07 0.24 0.01 -0.04 1.21 1.34 1nf6P1 ILE 146 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.75 1nf6P1 ILE 146 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.62 1nf6P1 LYS 147 H -0.06 0.48 -0.01 -0.55 8.42 8.28 1nf6P1 LYS 147 HA -0.01 0.04 0.63 -0.75 4.32 4.23 1nf6P1 LYS 147 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.92 1nf6P1 LYS 147 HB3 -0.04 0.08 0.18 -0.04 1.79 1.98 1nf6P1 LYS 147 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.40 1nf6P1 LYS 147 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.30 1nf6P1 LYS 147 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1nf6P1 LYS 147 HD3 -0.00 -0.02 0.10 -0.04 1.68 1.71 1nf6P1 LYS 147 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1nf6P1 LYS 147 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1nf6P1 ASN 148 H -0.05 0.63 -0.02 -0.55 8.53 8.54 1nf6P1 ASN 148 HA -0.02 0.09 0.59 -0.75 4.76 4.67 1nf6P1 ASN 148 HB2 -0.03 0.06 0.04 -0.04 2.88 2.92 1nf6P1 ASN 148 HB3 -0.02 -0.05 0.12 -0.04 2.79 2.80 1nf6P1 ASN 148 HD21 -0.05 -0.05 0.01 -0.04 7.03 6.90 1nf6P1 ASN 148 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61 1nf6P1 LEU 149 H -0.02 0.09 -0.36 -0.55 8.37 7.53 1nf6P1 LEU 149 HA 0.00 0.19 0.99 -0.75 4.35 4.78 1nf6P1 LEU 149 HB2 -0.02 0.21 0.11 -0.04 1.64 1.89 1nf6P1 LEU 149 HB3 0.04 -0.18 0.09 -0.04 1.64 1.55 1nf6P1 LEU 149 HG -0.04 -0.06 -0.32 -0.04 1.64 1.19 1nf6P1 LEU 149 HD13 -0.15 -0.03 -0.02 -0.04 0.93 0.69 1nf6P1 LEU 149 HD23 -0.01 0.10 0.03 -0.04 0.89 0.96 1nf6P1 GLY 150 H 0.01 0.39 0.08 -0.55 8.43 8.37 1nf6P1 GLY 150 HA2 0.04 0.16 0.47 -0.51 4.01 4.17 1nf6P1 GLY 150 HA3 0.03 -0.02 0.45 -0.51 4.01 3.95 1nf6P1 ASP 151 H 0.03 0.19 0.23 -0.55 8.40 8.30 1nf6P1 ASP 151 HA 0.01 -0.02 0.34 -0.75 4.63 4.21 1nf6P1 ASP 151 HB2 0.02 0.04 0.13 -0.04 2.71 2.87 1nf6P1 ASP 151 HB3 0.02 0.05 0.07 -0.04 2.70 2.81 1nf6P1 THR 152 H 0.03 0.33 -0.22 -0.55 8.28 7.87 1nf6P1 THR 152 HA 0.01 0.04 0.43 -0.75 4.39 4.12 1nf6P1 THR 152 HB 0.03 0.04 0.04 -0.04 4.32 4.39 1nf6P1 THR 152 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1nf6P1 TYR 153 H 0.12 0.43 -0.26 -0.55 8.29 8.03 1nf6P1 TYR 153 HA -0.08 0.06 0.44 -0.75 4.56 4.23 1nf6P1 TYR 153 HB2 -0.06 0.02 -0.01 -0.04 3.06 2.97 1nf6P1 TYR 153 HB3 -0.06 0.16 0.00 -0.04 2.98 3.04 1nf6P1 TYR 153 HD2 -0.13 0.00 -0.10 -0.04 7.15 6.88 1nf6P1 TYR 153 HE2 -0.17 -0.00 -0.07 -0.04 6.85 6.57 1nf6P1 LEU 154 H -0.01 0.42 -0.09 -0.55 8.37 8.14 1nf6P1 LEU 154 HA -0.47 -0.01 0.32 -0.75 4.35 3.43 1nf6P1 LEU 154 HB2 -0.08 -0.01 0.03 -0.04 1.64 1.55 1nf6P1 LEU 154 HB3 -0.29 0.02 0.00 -0.04 1.64 1.32 1nf6P1 LEU 154 HG -0.03 0.06 -0.09 -0.04 1.64 1.55 1nf6P1 LEU 154 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 1nf6P1 LEU 154 HD23 -0.44 -0.01 -0.07 -0.04 0.89 0.34 1nf6P1 ALA 155 H -0.05 0.68 -0.32 -0.55 8.40 8.17 1nf6P1 ALA 155 HA 0.02 -0.00 0.46 -0.75 4.34 4.06 1nf6P1 ALA 155 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1nf6P1 LYS 156 H -0.12 0.36 -0.44 -0.55 8.42 7.67 1nf6P1 LYS 156 HA -0.05 0.06 0.51 -0.75 4.32 4.09 1nf6P1 LYS 156 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 1nf6P1 LYS 156 HB3 -0.20 0.29 0.20 -0.04 1.79 2.04 1nf6P1 LYS 156 HG2 -0.08 -0.03 -0.11 -0.04 1.46 1.20 1nf6P1 LYS 156 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 1nf6P1 LYS 156 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 1nf6P1 LYS 156 HD3 -0.03 0.01 0.02 -0.04 1.68 1.65 1nf6P1 LYS 156 HE2 -0.25 0.07 -0.06 -0.04 2.99 2.71 1nf6P1 LYS 156 HE3 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1nf6P1 ILE 157 H -0.22 0.22 -0.15 -0.55 8.25 7.55 1nf6P1 ILE 157 HA -0.08 0.06 0.54 -0.75 4.18 3.95 1nf6P1 ILE 157 HB -0.30 0.12 0.11 -0.04 1.89 1.78 1nf6P1 ILE 157 HG12 -0.72 0.15 -0.05 -0.04 1.49 0.83 1nf6P1 ILE 157 HG13 -0.44 -0.08 -0.05 -0.04 1.21 0.59 1nf6P1 ILE 157 HG23 0.01 -0.06 -0.10 -0.04 0.93 0.74 1nf6P1 ILE 157 HD13 -0.24 -0.01 -0.12 -0.04 0.88 0.48 1nf6P1 ALA 158 H 0.04 0.36 -0.14 -0.55 8.40 8.12 1nf6P1 ALA 158 HA 0.27 0.05 0.44 -0.75 4.34 4.36 1nf6P1 ALA 158 HB3 0.13 0.04 0.12 -0.04 1.41 1.66 1nf6P1 GLY 159 H 0.04 0.69 0.49 -0.55 8.43 9.10 1nf6P1 GLY 159 HA2 0.00 -0.05 0.42 -0.51 4.01 3.87 1nf6P1 GLY 159 HA3 0.01 0.09 0.60 -0.51 4.01 4.20 1nf6P1 THR 160 H 0.04 0.31 0.08 -0.55 8.28 8.17 1nf6P1 THR 160 HA 0.01 0.20 0.79 -0.75 4.39 4.64 1nf6P1 THR 160 HB 0.02 0.02 0.14 -0.04 4.32 4.47 1nf6P1 THR 160 HG23 0.00 0.04 -0.00 -0.04 1.22 1.22 1nf6P1 PRO 161 HA 0.02 0.04 0.46 -0.51 4.44 4.44 1nf6P1 PRO 161 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 1nf6P1 PRO 161 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1nf6P1 PRO 161 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1nf6P1 PRO 161 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1nf6P1 PRO 161 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 1nf6P1 PRO 161 HD3 0.01 0.25 0.27 -0.04 3.65 4.14 1nf6P1 SER 162 H 0.03 0.12 0.17 -0.55 8.46 8.23 1nf6P1 SER 162 HA 0.05 0.26 0.76 -0.75 4.49 4.81 1nf6P1 SER 162 HB2 0.08 -0.01 0.08 -0.04 3.95 4.07 1nf6P1 SER 162 HB3 0.04 0.00 0.02 -0.04 3.93 3.95 1nf6P1 SER 163 H 0.03 -0.01 -0.06 -0.55 8.46 7.86 1nf6P1 SER 163 HA 0.03 0.04 0.39 -0.75 4.49 4.20 1nf6P1 SER 163 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1nf6P1 SER 163 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1nf6P1 THR 164 H 0.02 0.18 0.16 -0.55 8.28 8.08 1nf6P1 THR 164 HA -0.00 0.20 0.80 -0.75 4.39 4.63 1nf6P1 THR 164 HB -0.03 -0.01 0.16 -0.04 4.32 4.39 1nf6P1 THR 164 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.16 1nf6P1 GLY 165 H 0.01 -0.05 -0.12 -0.55 8.43 7.71 1nf6P1 GLY 165 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 1nf6P1 GLY 165 HA3 -0.00 0.19 0.63 -0.51 4.01 4.32 1nf6P1 THR 166 H -0.00 0.09 0.10 -0.55 8.28 7.92 1nf6P1 THR 166 HA 0.00 -0.01 0.43 -0.75 4.39 4.05 1nf6P1 THR 166 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1nf6P1 THR 166 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 1nf6P1 ALA 167 H 0.00 0.04 0.13 -0.55 8.40 8.03 1nf6P1 ALA 167 HA 0.00 0.04 0.39 -0.75 4.34 4.02 1nf6P1 ALA 167 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1nf6P1 SER 168 H 0.00 0.07 0.11 -0.55 8.46 8.10 1nf6P1 SER 168 HA -0.00 0.01 0.38 -0.75 4.49 4.13 1nf6P1 SER 168 HB2 0.00 0.10 -0.08 -0.04 3.95 3.94 1nf6P1 SER 168 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1nf6P1 LYS 169 H 0.00 0.07 0.15 -0.55 8.42 8.09 1nf6P1 LYS 169 HA 0.00 0.05 0.54 -0.75 4.32 4.16 1nf6P1 GLY 170 H 0.01 0.18 0.16 -0.55 8.43 8.23 1nf6P1 GLY 170 HA2 0.06 0.14 0.69 -0.51 4.01 4.38 1nf6P1 GLY 170 HA3 0.05 -0.02 0.29 -0.51 4.01 3.82 1nf6P1 PHE 171 H 0.19 0.05 0.12 -0.55 8.34 8.14 1nf6P1 PHE 171 HA -0.00 0.14 0.48 -0.75 4.62 4.49 1nf6P1 PHE 171 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 1nf6P1 PHE 171 HB3 0.00 -0.08 0.13 -0.04 3.06 3.07 1nf6P1 PHE 171 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.11 1nf6P1 PHE 171 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.30 1nf6P1 PHE 171 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 1nf6P1 VAL 172 H 0.20 -0.01 -0.00 -0.55 8.24 7.88 1nf6P1 VAL 172 HA -0.02 0.20 0.47 -0.75 4.13 4.02 1nf6P1 VAL 172 HB 0.06 0.05 0.05 -0.04 2.12 2.24 1nf6P1 VAL 172 HG13 0.20 -0.00 0.01 -0.04 0.97 1.14 1nf6P1 VAL 172 HG23 0.05 0.00 0.02 -0.04 0.95 0.98