============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 -47.439 -83.966 3.062 -99.200 -91.000 PHE 4 1.000 -44.478 -85.844 -0.720 -99.200 -91.000 HIS 21 0.900 -31.333 -69.801 -19.815 -99.200 -91.000 TYR 39 0.840 -47.847 -83.709 -8.553 -99.200 -91.000 PHE 59 1.000 -30.167 -67.601 4.823 -99.200 -91.000 TYR 60 0.840 -31.695 -62.954 6.420 -99.200 -91.000 HIS 65 0.900 -23.210 -68.835 14.669 -99.200 -91.000 HIS 76 0.900 -23.567 -53.693 -0.133 -99.200 -91.000 HIS 89 0.900 -34.088 -67.305 -4.574 -99.200 -91.000 PHE 94 1.000 -39.492 -75.955 -1.212 -99.200 -91.000 PHE 102 1.000 -36.148 -71.741 -10.670 -99.200 -91.000 HIS 113 0.900 -26.372 -63.469 -3.239 -99.200 -91.000 TRP 122 1.040 -17.961 -66.351 4.355 -99.200 -91.000 TRP6 122 1.020 -17.758 -67.642 6.332 -99.200 -91.000 TYR 123 0.840 -25.491 -68.587 -2.716 -99.200 -91.000 PHE 127 1.000 -28.298 -72.397 -1.304 -99.200 -91.000 TYR 138 0.840 -39.314 -80.916 3.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1or6A1 THR 11 HA 0.01 -0.06 0.15 -0.75 4.39 3.73 1or6A1 ALA 12 H 0.00 0.17 0.15 -0.55 8.40 8.18 1or6A1 ALA 12 HA 0.06 0.12 0.92 -0.75 4.34 4.68 1or6A1 ALA 12 HB3 0.06 -0.02 0.02 -0.04 1.41 1.44 1or6A1 TYR 13 H 0.17 -0.04 0.15 -0.55 8.29 8.03 1or6A1 TYR 13 HA -0.11 0.24 0.85 -0.75 4.56 4.78 1or6A1 TYR 13 HB2 -0.13 -0.04 0.07 -0.04 3.06 2.92 1or6A1 TYR 13 HB3 -0.24 -0.18 0.19 -0.04 2.98 2.71 1or6A1 TYR 13 HD2 -0.63 -0.02 -0.20 -0.04 7.15 6.25 1or6A1 TYR 13 HE2 -0.32 0.11 -0.08 -0.04 6.85 6.53 1or6A1 PHE 14 H 0.36 -0.06 0.13 -0.55 8.34 8.21 1or6A1 PHE 14 HA 0.09 0.18 0.43 -0.75 4.62 4.57 1or6A1 PHE 14 HB2 0.02 -0.08 -0.02 -0.04 3.15 3.03 1or6A1 PHE 14 HB3 -0.05 0.01 0.06 -0.04 3.06 3.04 1or6A1 PHE 14 HD2 -0.03 -0.03 0.07 -0.04 7.28 7.25 1or6A1 PHE 14 HE2 -0.17 0.12 0.01 -0.04 7.38 7.31 1or6A1 PHE 14 HZ -0.33 -0.02 -0.00 -0.04 7.32 6.92 1or6A1 SER 15 H 0.11 0.21 0.09 -0.55 8.46 8.32 1or6A1 SER 15 HA 0.09 0.17 0.85 -0.75 4.49 4.84 1or6A1 SER 15 HB2 0.14 -0.00 0.14 -0.04 3.95 4.19 1or6A1 SER 15 HB3 0.11 0.01 -0.04 -0.04 3.93 3.96 1or6A1 ASP 16 H 0.09 0.20 -0.01 -0.55 8.40 8.14 1or6A1 ASP 16 HA 0.13 0.04 0.45 -0.75 4.63 4.49 1or6A1 ASP 16 HB2 0.05 -0.02 0.03 -0.04 2.71 2.74 1or6A1 ASP 16 HB3 0.06 -0.00 0.04 -0.04 2.70 2.76 1or6A1 SER 17 H 0.26 0.31 0.17 -0.55 8.46 8.65 1or6A1 SER 17 HA 0.04 0.17 0.97 -0.75 4.49 4.92 1or6A1 SER 17 HB2 0.09 0.04 -0.16 -0.04 3.95 3.88 1or6A1 SER 17 HB3 0.08 0.07 0.09 -0.04 3.93 4.13 1or6A1 ASN 18 H 0.00 0.20 0.07 -0.55 8.53 8.25 1or6A1 ASN 18 HA -0.03 0.01 0.47 -0.75 4.76 4.45 1or6A1 ASN 18 HB2 -0.00 0.03 0.09 -0.04 2.88 2.96 1or6A1 ASN 18 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 1or6A1 ASN 18 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 1or6A1 ASN 18 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 1or6A1 GLY 19 H -0.07 0.07 0.18 -0.55 8.43 8.07 1or6A1 GLY 19 HA2 -0.06 -0.03 0.45 -0.51 4.01 3.87 1or6A1 GLY 19 HA3 -0.06 0.26 0.60 -0.51 4.01 4.31 1or6A1 GLN 20 H -0.18 0.39 -0.74 -0.55 8.47 7.39 1or6A1 GLN 20 HA -0.17 0.14 0.52 -0.75 4.36 4.09 1or6A1 GLN 20 HB2 -0.16 -0.02 0.01 -0.04 2.15 1.94 1or6A1 GLN 20 HB3 -0.50 0.08 0.04 -0.04 2.02 1.60 1or6A1 GLN 20 HG2 -0.08 -0.01 0.05 -0.04 2.40 2.32 1or6A1 GLN 20 HG3 -0.39 0.03 0.18 -0.04 2.39 2.16 1or6A1 GLN 20 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 1or6A1 GLN 20 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 1or6A1 GLN 21 H -0.18 -0.35 -1.01 -0.55 8.47 6.38 1or6A1 GLN 21 HA -0.20 0.31 0.86 -0.75 4.36 4.58 1or6A1 GLN 21 HB2 -0.02 -0.07 -0.35 -0.04 2.15 1.67 1or6A1 GLN 21 HB3 -0.15 0.12 -0.12 -0.04 2.02 1.83 1or6A1 GLN 21 HG2 -0.11 -0.20 0.10 -0.04 2.40 2.15 1or6A1 GLN 21 HG3 -0.06 0.00 -0.04 -0.04 2.39 2.25 1or6A1 GLN 21 HE21 -0.01 0.06 -0.00 -0.04 6.97 6.98 1or6A1 GLN 21 HE22 -0.03 -0.05 0.05 -0.04 7.69 7.63 1or6A1 LYS 22 H -0.08 -0.12 -0.01 -0.55 8.42 7.66 1or6A1 LYS 22 HA -0.03 -0.10 0.36 -0.75 4.32 3.79 1or6A1 ASN 23 H -0.02 0.03 0.19 -0.55 8.53 8.19 1or6A1 ASN 23 HA -0.01 -0.01 0.40 -0.75 4.76 4.38 1or6A1 ASN 23 HB2 -0.02 0.03 -0.35 -0.04 2.88 2.50 1or6A1 ASN 23 HB3 -0.01 0.06 0.22 -0.04 2.79 3.02 1or6A1 ASN 23 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1or6A1 ASN 23 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.64 1or6A1 ARG 24 H -0.01 -0.08 -0.05 -0.55 8.46 7.77 1or6A1 ARG 24 HA -0.01 0.26 0.83 -0.75 4.34 4.67 1or6A1 ARG 24 HB2 -0.01 -0.18 0.08 -0.04 1.90 1.76 1or6A1 ARG 24 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 1or6A1 ARG 24 HG2 0.01 0.06 0.10 -0.04 1.67 1.79 1or6A1 ARG 24 HG3 -0.01 0.25 -0.09 -0.04 1.67 1.78 1or6A1 ARG 24 HD2 0.05 0.03 0.17 -0.04 3.22 3.44 1or6A1 ARG 24 HD3 0.04 -0.17 -0.02 -0.04 3.22 3.04 1or6A1 ILE 25 H -0.01 -0.03 0.04 -0.55 8.25 7.69 1or6A1 ILE 25 HA -0.02 0.23 0.90 -0.75 4.18 4.54 1or6A1 ILE 25 HB -0.00 -0.06 0.17 -0.04 1.89 1.95 1or6A1 ILE 25 HG12 -0.02 0.10 -0.10 -0.04 1.49 1.42 1or6A1 ILE 25 HG13 -0.01 -0.14 -0.15 -0.04 1.21 0.87 1or6A1 ILE 25 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1or6A1 ILE 25 HD13 -0.01 0.02 0.02 -0.04 0.88 0.87 1or6A1 GLN 26 H 0.01 0.82 0.21 -0.55 8.47 8.96 1or6A1 GLN 26 HA 0.01 0.15 0.83 -0.75 4.36 4.60 1or6A1 GLN 26 HB2 0.01 -0.06 0.10 -0.04 2.15 2.17 1or6A1 GLN 26 HB3 0.00 -0.03 0.05 -0.04 2.02 2.01 1or6A1 GLN 26 HG2 -0.00 0.05 -0.26 -0.04 2.40 2.15 1or6A1 GLN 26 HG3 -0.00 -0.07 -0.88 -0.04 2.39 1.39 1or6A1 GLN 26 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1or6A1 GLN 26 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.55 1or6A1 LEU 27 H 0.02 0.25 0.06 -0.55 8.37 8.14 1or6A1 LEU 27 HA 0.01 0.04 1.03 -0.75 4.35 4.67 1or6A1 LEU 27 HB2 0.05 0.05 -0.05 -0.04 1.64 1.65 1or6A1 LEU 27 HB3 0.07 0.03 0.01 -0.04 1.64 1.71 1or6A1 LEU 27 HG 0.12 -0.12 -0.32 -0.04 1.64 1.28 1or6A1 LEU 27 HD13 0.05 -0.05 -0.32 -0.04 0.93 0.57 1or6A1 LEU 27 HD23 0.15 0.02 -0.15 -0.04 0.89 0.86 1or6A1 THR 28 H -0.07 0.08 0.15 -0.55 8.28 7.89 1or6A1 THR 28 HA -0.02 0.31 0.93 -0.75 4.39 4.86 1or6A1 THR 28 HB -0.04 -0.00 0.13 -0.04 4.32 4.38 1or6A1 THR 28 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.09 1or6A1 ASN 29 H -0.01 0.21 0.12 -0.55 8.53 8.31 1or6A1 ASN 29 HA 0.01 0.07 0.30 -0.75 4.76 4.39 1or6A1 ASN 29 HB2 -0.00 0.06 0.14 -0.04 2.88 3.04 1or6A1 ASN 29 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.83 1or6A1 ASN 29 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 1or6A1 ASN 29 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.62 1or6A1 LYS 30 H -0.05 0.04 -0.31 -0.55 8.42 7.55 1or6A1 LYS 30 HA 0.03 0.07 0.35 -0.75 4.32 4.02 1or6A1 HIS 31 H 0.03 0.71 -0.40 -0.55 8.41 8.20 1or6A1 HIS 31 HA 0.01 0.18 0.87 -0.75 4.63 4.94 1or6A1 HIS 31 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 1or6A1 HIS 31 HB3 0.02 -0.06 0.13 -0.04 3.20 3.25 1or6A1 HIS 31 HD2 0.04 -0.05 0.01 -0.04 6.97 6.93 1or6A1 HIS 31 HE1 0.01 0.06 -0.03 -0.04 7.75 7.74 1or6A1 ALA 32 H 0.07 0.46 -0.08 -0.55 8.40 8.31 1or6A1 ALA 32 HA 0.04 0.04 0.32 -0.75 4.34 3.98 1or6A1 ALA 32 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1or6A1 ASP 33 H 0.03 0.17 -0.06 -0.55 8.40 7.99 1or6A1 ASP 33 HA 0.01 0.07 0.36 -0.75 4.63 4.33 1or6A1 ASP 33 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 1or6A1 ASP 33 HB3 0.00 0.06 -0.05 -0.04 2.70 2.66 1or6A1 VAL 34 H 0.03 0.14 -0.29 -0.55 8.24 7.57 1or6A1 VAL 34 HA 0.01 0.04 0.28 -0.75 4.13 3.71 1or6A1 VAL 34 HB 0.08 0.15 0.00 -0.04 2.12 2.31 1or6A1 VAL 34 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 1or6A1 VAL 34 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.87 1or6A1 LYS 35 H 0.04 0.45 -0.49 -0.55 8.42 7.86 1or6A1 LYS 35 HA 0.03 0.00 0.42 -0.75 4.32 4.02 1or6A1 LYS 35 HB2 0.02 0.23 0.14 -0.04 1.87 2.23 1or6A1 LYS 35 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1or6A1 LYS 35 HG2 0.03 -0.08 -0.02 -0.04 1.46 1.35 1or6A1 LYS 35 HG3 0.04 0.11 -0.00 -0.04 1.46 1.57 1or6A1 LYS 35 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1or6A1 LYS 35 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1or6A1 LYS 35 HE2 0.02 -0.04 -0.26 -0.04 2.99 2.68 1or6A1 LYS 35 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1or6A1 LYS 36 H 0.01 0.44 0.01 -0.55 8.42 8.33 1or6A1 LYS 36 HA 0.01 0.03 0.45 -0.75 4.32 4.05 1or6A1 LYS 36 HB2 0.01 0.09 0.10 -0.04 1.87 2.03 1or6A1 LYS 36 HB3 0.00 -0.02 0.05 -0.04 1.79 1.79 1or6A1 LYS 36 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1or6A1 LYS 36 HG3 0.01 0.05 0.08 -0.04 1.46 1.56 1or6A1 LYS 36 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1or6A1 LYS 36 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1or6A1 LYS 36 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1or6A1 LYS 36 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1or6A1 GLN 37 H 0.01 0.36 -0.26 -0.55 8.47 8.03 1or6A1 GLN 37 HA 0.00 0.06 0.42 -0.75 4.36 4.09 1or6A1 GLN 37 HB2 0.01 0.10 0.08 -0.04 2.15 2.29 1or6A1 GLN 37 HB3 0.00 0.01 -0.02 -0.04 2.02 1.97 1or6A1 GLN 37 HG2 -0.00 -0.00 -0.11 -0.04 2.40 2.24 1or6A1 GLN 37 HG3 0.01 0.15 -0.30 -0.04 2.39 2.20 1or6A1 GLN 37 HE21 -0.02 0.07 -0.11 -0.04 6.97 6.87 1or6A1 GLN 37 HE22 -0.01 -0.10 -0.26 -0.04 7.69 7.28 1or6A1 LEU 38 H 0.01 0.65 -0.03 -0.55 8.37 8.46 1or6A1 LEU 38 HA 0.01 0.01 0.40 -0.75 4.35 4.02 1or6A1 LEU 38 HB2 0.01 0.10 0.19 -0.04 1.64 1.90 1or6A1 LEU 38 HB3 0.00 0.14 0.07 -0.04 1.64 1.82 1or6A1 LEU 38 HG 0.03 0.10 0.03 -0.04 1.64 1.77 1or6A1 LEU 38 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.83 1or6A1 LEU 38 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1or6A1 LYS 39 H 0.00 0.36 -0.36 -0.55 8.42 7.87 1or6A1 LYS 39 HA -0.00 0.00 0.53 -0.75 4.32 4.09 1or6A1 LYS 39 HB2 0.00 0.13 0.15 -0.04 1.87 2.11 1or6A1 LYS 39 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 1or6A1 LYS 39 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.35 1or6A1 LYS 39 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 1or6A1 LYS 39 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1or6A1 LYS 39 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.57 1or6A1 LYS 39 HE2 0.01 0.02 -0.10 -0.04 2.99 2.87 1or6A1 LYS 39 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 1or6A1 MET 40 H -0.00 0.39 -0.18 -0.55 8.47 8.14 1or6A1 MET 40 HA -0.00 0.04 0.46 -0.75 4.52 4.26 1or6A1 MET 40 HB2 -0.00 0.19 0.18 -0.04 2.15 2.47 1or6A1 MET 40 HB3 -0.01 0.03 0.04 -0.04 2.03 2.05 1or6A1 MET 40 HG2 -0.01 -0.01 0.09 -0.04 2.63 2.67 1or6A1 MET 40 HG3 -0.00 -0.03 0.06 -0.04 2.56 2.54 1or6A1 MET 40 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1or6A1 VAL 41 H -0.01 0.25 -0.50 -0.55 8.24 7.44 1or6A1 VAL 41 HA -0.01 0.21 0.87 -0.75 4.13 4.45 1or6A1 VAL 41 HB -0.01 -0.04 0.12 -0.04 2.12 2.16 1or6A1 VAL 41 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1or6A1 VAL 41 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.94 1or6A1 ARG 42 H -0.01 0.35 -0.39 -0.55 8.46 7.85 1or6A1 ARG 42 HA -0.01 0.01 0.28 -0.75 4.34 3.87 1or6A1 ARG 42 HB2 -0.01 0.08 0.20 -0.04 1.90 2.13 1or6A1 ARG 42 HB3 -0.01 -0.10 0.12 -0.04 1.80 1.77 1or6A1 ARG 42 HG2 -0.01 0.08 -0.27 -0.04 1.67 1.43 1or6A1 ARG 42 HG3 -0.01 0.08 -0.50 -0.04 1.67 1.21 1or6A1 ARG 42 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.10 1or6A1 ARG 42 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1or6A1 LEU 43 H -0.01 0.64 -0.07 -0.55 8.37 8.39 1or6A1 LEU 43 HA -0.02 0.07 0.82 -0.75 4.35 4.48 1or6A1 LEU 43 HB2 -0.01 0.07 -0.08 -0.04 1.64 1.57 1or6A1 LEU 43 HB3 -0.01 0.04 0.20 -0.04 1.64 1.83 1or6A1 LEU 43 HG -0.03 -0.07 -0.15 -0.04 1.64 1.36 1or6A1 LEU 43 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1or6A1 LEU 43 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.70 1or6A1 GLY 44 H -0.01 0.11 0.03 -0.55 8.43 8.01 1or6A1 GLY 44 HA2 -0.01 0.27 0.79 -0.51 4.01 4.55 1or6A1 GLY 44 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 1or6A1 ASP 45 H -0.00 0.17 0.12 -0.55 8.40 8.14 1or6A1 ASP 45 HA 0.01 0.16 0.34 -0.75 4.63 4.38 1or6A1 ASP 45 HB2 -0.01 -0.07 0.01 -0.04 2.71 2.61 1or6A1 ASP 45 HB3 -0.01 0.19 -0.41 -0.04 2.70 2.42 1or6A1 ALA 46 H 0.01 0.06 -0.15 -0.55 8.40 7.77 1or6A1 ALA 46 HA 0.10 0.11 0.42 -0.75 4.34 4.22 1or6A1 ALA 46 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1or6A1 GLU 47 H 0.00 -0.02 -0.21 -0.55 8.60 7.83 1or6A1 GLU 47 HA -0.04 0.08 0.41 -0.75 4.29 3.99 1or6A1 GLU 47 HB2 -0.01 -0.07 0.23 -0.04 2.09 2.20 1or6A1 GLU 47 HB3 -0.02 0.08 0.07 -0.04 1.99 2.07 1or6A1 GLU 47 HG2 -0.02 0.38 0.29 -0.04 2.34 2.94 1or6A1 GLU 47 HG3 -0.04 -0.01 0.10 -0.04 2.34 2.35 1or6A1 LEU 48 H 0.01 0.61 -0.05 -0.55 8.37 8.39 1or6A1 LEU 48 HA -0.01 0.02 0.40 -0.75 4.35 4.01 1or6A1 LEU 48 HB2 0.02 0.06 0.03 -0.04 1.64 1.71 1or6A1 LEU 48 HB3 -0.01 0.10 -0.08 -0.04 1.64 1.61 1or6A1 LEU 48 HG -0.03 0.00 -0.15 -0.04 1.64 1.42 1or6A1 LEU 48 HD13 -0.05 -0.02 -0.31 -0.04 0.93 0.51 1or6A1 LEU 48 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 1or6A1 TYR 49 H 0.15 0.40 -0.26 -0.55 8.29 8.03 1or6A1 TYR 49 HA 0.03 0.11 0.54 -0.75 4.56 4.48 1or6A1 TYR 49 HB2 0.01 0.07 0.24 -0.04 3.06 3.34 1or6A1 TYR 49 HB3 0.00 0.06 0.22 -0.04 2.98 3.22 1or6A1 TYR 49 HD2 0.02 -0.04 0.08 -0.04 7.15 7.17 1or6A1 TYR 49 HE2 0.04 -0.03 0.11 -0.04 6.85 6.92 1or6A1 VAL 50 H 0.01 0.35 -0.27 -0.55 8.24 7.77 1or6A1 VAL 50 HA -0.08 -0.01 0.47 -0.75 4.13 3.75 1or6A1 VAL 50 HB -0.08 0.25 0.27 -0.04 2.12 2.53 1or6A1 VAL 50 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.61 1or6A1 VAL 50 HG23 -0.31 0.01 0.01 -0.04 0.95 0.62 1or6A1 LEU 51 H 0.05 0.44 -0.05 -0.55 8.37 8.26 1or6A1 LEU 51 HA 0.29 -0.02 0.41 -0.75 4.35 4.28 1or6A1 LEU 51 HB2 0.04 0.12 0.19 -0.04 1.64 1.95 1or6A1 LEU 51 HB3 0.09 -0.02 0.10 -0.04 1.64 1.77 1or6A1 LEU 51 HG 0.01 0.09 0.01 -0.04 1.64 1.71 1or6A1 LEU 51 HD13 -0.11 0.02 0.00 -0.04 0.93 0.80 1or6A1 LEU 51 HD23 0.00 -0.00 -0.19 -0.04 0.89 0.66 1or6A1 GLU 52 H 0.08 0.43 -0.27 -0.55 8.60 8.29 1or6A1 GLU 52 HA 0.12 0.33 0.46 -0.75 4.29 4.45 1or6A1 GLU 52 HB2 0.10 0.03 0.04 -0.04 2.09 2.22 1or6A1 GLU 52 HB3 0.11 0.07 0.15 -0.04 1.99 2.28 1or6A1 GLU 52 HG2 0.09 -0.07 -0.08 -0.04 2.34 2.24 1or6A1 GLU 52 HG3 0.08 0.04 0.08 -0.04 2.34 2.50 1or6A1 GLN 53 H 0.02 0.39 -0.27 -0.55 8.47 8.06 1or6A1 GLN 53 HA 0.01 0.07 0.58 -0.75 4.36 4.27 1or6A1 GLN 53 HB2 0.14 0.09 0.18 -0.04 2.15 2.52 1or6A1 GLN 53 HB3 0.03 -0.07 0.11 -0.04 2.02 2.05 1or6A1 GLN 53 HG2 -0.09 -0.01 0.07 -0.04 2.40 2.32 1or6A1 GLN 53 HG3 -0.34 0.18 0.10 -0.04 2.39 2.29 1or6A1 GLN 53 HE21 -0.55 -0.03 0.06 -0.04 6.97 6.40 1or6A1 GLN 53 HE22 -1.95 0.18 -0.02 -0.04 7.69 5.86 1or6A1 LEU 54 H 0.11 0.33 -0.35 -0.55 8.37 7.92 1or6A1 LEU 54 HA -0.03 0.08 0.70 -0.75 4.35 4.35 1or6A1 LEU 54 HB2 0.17 0.16 0.17 -0.04 1.64 2.10 1or6A1 LEU 54 HB3 -0.06 -0.09 0.02 -0.04 1.64 1.46 1or6A1 LEU 54 HG 0.19 0.17 -0.02 -0.04 1.64 1.93 1or6A1 LEU 54 HD13 -0.07 -0.05 -0.02 -0.04 0.93 0.76 1or6A1 LEU 54 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.46 1or6A1 GLN 55 H 0.05 0.45 -0.05 -0.55 8.47 8.38 1or6A1 GLN 55 HA -0.22 -0.06 0.34 -0.75 4.36 3.66 1or6A1 GLN 55 HB2 0.15 0.32 0.21 -0.04 2.15 2.79 1or6A1 GLN 55 HB3 0.05 0.15 0.14 -0.04 2.02 2.32 1or6A1 GLN 55 HG2 0.03 -0.11 -0.25 -0.04 2.40 2.02 1or6A1 GLN 55 HG3 0.09 -0.03 -0.02 -0.04 2.39 2.40 1or6A1 GLN 55 HE21 0.08 -0.06 -0.13 -0.04 6.97 6.81 1or6A1 GLN 55 HE22 0.12 0.06 -0.29 -0.04 7.69 7.54 1or6A1 PRO 56 HA -0.02 0.01 0.43 -0.51 4.44 4.36 1or6A1 PRO 56 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 1or6A1 PRO 56 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 1or6A1 PRO 56 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 1or6A1 PRO 56 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 1or6A1 PRO 56 HD2 0.00 0.20 -0.57 -0.04 3.68 3.28 1or6A1 PRO 56 HD3 0.02 0.29 0.04 -0.04 3.65 3.96 1or6A1 LEU 57 H -0.03 0.38 -0.24 -0.55 8.37 7.93 1or6A1 LEU 57 HA -0.01 0.01 0.38 -0.75 4.35 3.97 1or6A1 LEU 57 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 1or6A1 LEU 57 HB3 -0.01 0.12 0.09 -0.04 1.64 1.80 1or6A1 LEU 57 HG 0.02 -0.05 -0.12 -0.04 1.64 1.45 1or6A1 LEU 57 HD13 0.04 -0.00 0.04 -0.04 0.93 0.97 1or6A1 LEU 57 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 1or6A1 ILE 58 H -0.19 0.44 -0.22 -0.55 8.25 7.74 1or6A1 ILE 58 HA -0.17 0.03 0.45 -0.75 4.18 3.74 1or6A1 ILE 58 HB -0.42 0.13 0.10 -0.04 1.89 1.66 1or6A1 ILE 58 HG12 -0.58 0.09 -0.15 -0.04 1.49 0.81 1or6A1 ILE 58 HG13 -2.35 0.00 -0.10 -0.04 1.21 -1.27 1or6A1 ILE 58 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1or6A1 ILE 58 HD13 -0.25 -0.01 -0.08 -0.04 0.88 0.50 1or6A1 GLN 59 H -0.08 0.89 0.06 -0.55 8.47 8.80 1or6A1 GLN 59 HA -0.02 -0.03 0.40 -0.75 4.36 3.96 1or6A1 GLN 59 HB2 -0.02 0.11 0.10 -0.04 2.15 2.30 1or6A1 GLN 59 HB3 -0.00 -0.08 0.07 -0.04 2.02 1.96 1or6A1 GLN 59 HG2 0.01 -0.08 0.04 -0.04 2.40 2.33 1or6A1 GLN 59 HG3 -0.02 0.50 -0.02 -0.04 2.39 2.81 1or6A1 GLN 59 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1or6A1 GLN 59 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1or6A1 GLU 60 H -0.04 0.48 -0.37 -0.55 8.60 8.13 1or6A1 GLU 60 HA -0.01 0.03 0.52 -0.75 4.29 4.08 1or6A1 GLU 60 HB2 -0.02 0.13 0.07 -0.04 2.09 2.22 1or6A1 GLU 60 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.98 1or6A1 GLU 60 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.22 1or6A1 GLU 60 HG3 -0.02 0.33 0.11 -0.04 2.34 2.72 1or6A1 ASN 61 H -0.04 0.47 -0.46 -0.55 8.53 7.95 1or6A1 ASN 61 HA -0.02 0.14 0.93 -0.75 4.76 5.05 1or6A1 ASN 61 HB2 -0.06 0.15 0.08 -0.04 2.88 3.01 1or6A1 ASN 61 HB3 -0.04 -0.14 0.18 -0.04 2.79 2.75 1or6A1 ASN 61 HD21 -0.02 -0.03 -0.08 -0.04 7.03 6.87 1or6A1 ASN 61 HD22 -0.03 0.39 -0.03 -0.04 7.74 8.02 1or6A1 ILE 62 H -0.02 0.35 -0.13 -0.55 8.25 7.90 1or6A1 ILE 62 HA -0.01 0.04 0.36 -0.75 4.18 3.82 1or6A1 ILE 62 HB -0.01 0.13 0.11 -0.04 1.89 2.08 1or6A1 ILE 62 HG12 0.02 0.05 0.06 -0.04 1.49 1.57 1or6A1 ILE 62 HG13 0.01 -0.10 -0.17 -0.04 1.21 0.91 1or6A1 ILE 62 HG23 0.00 0.06 0.03 -0.04 0.93 0.98 1or6A1 ILE 62 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1or6A1 VAL 63 H 0.00 0.20 -0.20 -0.55 8.24 7.69 1or6A1 VAL 63 HA 0.02 0.04 0.32 -0.75 4.13 3.76 1or6A1 VAL 63 HB 0.00 0.01 0.05 -0.04 2.12 2.14 1or6A1 VAL 63 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1or6A1 VAL 63 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1or6A1 ASN 64 H 0.00 0.18 -0.20 -0.55 8.53 7.97 1or6A1 ASN 64 HA 0.02 -0.00 0.40 -0.75 4.76 4.43 1or6A1 ASN 64 HB2 -0.01 0.18 0.14 -0.04 2.88 3.16 1or6A1 ASN 64 HB3 0.00 -0.00 0.02 -0.04 2.79 2.77 1or6A1 ASN 64 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1or6A1 ASN 64 HD22 0.00 0.00 0.01 -0.04 7.74 7.72 1or6A1 ILE 65 H -0.00 0.57 -0.12 -0.55 8.25 8.15 1or6A1 ILE 65 HA 0.01 -0.01 0.31 -0.75 4.18 3.73 1or6A1 ILE 65 HB -0.01 0.12 0.18 -0.04 1.89 2.14 1or6A1 ILE 65 HG12 -0.04 -0.06 -0.05 -0.04 1.49 1.30 1or6A1 ILE 65 HG13 -0.03 0.23 0.01 -0.04 1.21 1.37 1or6A1 ILE 65 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1or6A1 ILE 65 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.66 1or6A1 VAL 66 H 0.04 0.74 -0.13 -0.55 8.24 8.35 1or6A1 VAL 66 HA 0.13 0.01 0.54 -0.75 4.13 4.05 1or6A1 VAL 66 HB 0.08 0.11 0.10 -0.04 2.12 2.36 1or6A1 VAL 66 HG13 0.30 -0.02 0.03 -0.04 0.97 1.24 1or6A1 VAL 66 HG23 0.00 0.01 -0.09 -0.04 0.95 0.84 1or6A1 ASP 67 H 0.08 0.61 -0.05 -0.55 8.40 8.50 1or6A1 ASP 67 HA 0.14 -0.02 0.51 -0.75 4.63 4.50 1or6A1 ASP 67 HB2 0.05 0.08 0.21 -0.04 2.71 3.01 1or6A1 ASP 67 HB3 0.05 -0.05 0.00 -0.04 2.70 2.66 1or6A1 ALA 68 H 0.07 0.79 0.02 -0.55 8.40 8.74 1or6A1 ALA 68 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 1or6A1 ALA 68 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1or6A1 PHE 69 H 0.20 0.31 -0.50 -0.55 8.34 7.80 1or6A1 PHE 69 HA -0.13 0.04 0.38 -0.75 4.62 4.16 1or6A1 PHE 69 HB2 -0.10 0.19 0.15 -0.04 3.15 3.36 1or6A1 PHE 69 HB3 -0.13 0.10 0.20 -0.04 3.06 3.19 1or6A1 PHE 69 HD2 -0.87 -0.01 -0.06 -0.04 7.28 6.30 1or6A1 PHE 69 HE2 -0.46 0.00 -0.10 -0.04 7.38 6.79 1or6A1 PHE 69 HZ -0.34 -0.00 -0.05 -0.04 7.32 6.88 1or6A1 TYR 70 H 0.37 0.51 0.03 -0.55 8.29 8.65 1or6A1 TYR 70 HA -0.10 0.03 0.43 -0.75 4.56 4.17 1or6A1 TYR 70 HB2 0.05 0.10 0.09 -0.04 3.06 3.26 1or6A1 TYR 70 HB3 0.02 -0.06 0.07 -0.04 2.98 2.97 1or6A1 TYR 70 HD2 0.11 0.25 0.10 -0.04 7.15 7.57 1or6A1 TYR 70 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.86 1or6A1 LYS 71 H 0.08 0.42 -0.44 -0.55 8.42 7.93 1or6A1 LYS 71 HA 0.05 0.02 0.45 -0.75 4.32 4.09 1or6A1 LYS 71 HB2 0.06 0.26 0.11 -0.04 1.87 2.26 1or6A1 LYS 71 HB3 0.02 0.10 0.03 -0.04 1.79 1.90 1or6A1 LYS 71 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 1or6A1 LYS 71 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40 1or6A1 LYS 71 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 1or6A1 LYS 71 HD3 0.05 0.05 -0.21 -0.04 1.68 1.53 1or6A1 LYS 71 HE2 0.08 0.01 -0.01 -0.04 2.99 3.03 1or6A1 LYS 71 HE3 0.05 -0.02 0.14 -0.04 2.99 3.11 1or6A1 ASN 72 H -0.11 0.44 -0.29 -0.55 8.53 8.02 1or6A1 ASN 72 HA -0.19 0.05 0.43 -0.75 4.76 4.30 1or6A1 ASN 72 HB2 -0.16 0.13 0.16 -0.04 2.88 2.98 1or6A1 ASN 72 HB3 -0.31 0.16 0.16 -0.04 2.79 2.76 1or6A1 ASN 72 HD21 -0.17 -0.03 -0.03 -0.04 7.03 6.76 1or6A1 ASN 72 HD22 -0.28 0.04 -0.05 -0.04 7.74 7.41 1or6A1 LEU 73 H -0.22 0.26 -0.33 -0.55 8.37 7.53 1or6A1 LEU 73 HA -0.23 0.08 0.62 -0.75 4.35 4.07 1or6A1 LEU 73 HB2 -0.18 0.10 0.03 -0.04 1.64 1.55 1or6A1 LEU 73 HB3 -0.22 -0.08 0.06 -0.04 1.64 1.37 1or6A1 LEU 73 HG -0.71 0.22 0.01 -0.04 1.64 1.12 1or6A1 LEU 73 HD13 -0.46 -0.02 -0.06 -0.04 0.93 0.34 1or6A1 LEU 73 HD23 -0.35 -0.01 -0.03 -0.04 0.89 0.46 1or6A1 ASP 74 H -0.02 0.31 -0.61 -0.55 8.40 7.53 1or6A1 ASP 74 HA -0.03 -0.00 0.32 -0.75 4.63 4.16 1or6A1 ASP 74 HB2 0.03 0.11 0.19 -0.04 2.71 3.00 1or6A1 ASP 74 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 1or6A1 HIS 75 H 0.05 0.04 -1.32 -0.55 8.41 6.63 1or6A1 HIS 75 HA -0.06 0.11 0.62 -0.75 4.63 4.55 1or6A1 HIS 75 HB2 -0.09 0.21 0.09 -0.04 3.26 3.43 1or6A1 HIS 75 HB3 -0.05 -0.08 -0.04 -0.04 3.20 2.99 1or6A1 HIS 75 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.88 1or6A1 HIS 75 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 1or6A1 GLU 76 H -0.15 0.29 -0.02 -0.55 8.60 8.17 1or6A1 GLU 76 HA -0.19 0.13 0.82 -0.75 4.29 4.30 1or6A1 GLU 76 HB2 -0.63 0.06 0.14 -0.04 2.09 1.62 1or6A1 GLU 76 HB3 -0.77 -0.12 0.22 -0.04 1.99 1.28 1or6A1 GLU 76 HG2 -0.34 0.07 0.02 -0.04 2.34 2.05 1or6A1 GLU 76 HG3 -2.25 0.02 0.03 -0.04 2.34 0.10 1or6A1 SER 77 H -0.11 0.30 0.06 -0.55 8.46 8.17 1or6A1 SER 77 HA -0.08 0.09 0.25 -0.75 4.49 4.00 1or6A1 SER 77 HB2 -0.06 0.10 0.13 -0.04 3.95 4.08 1or6A1 SER 77 HB3 -0.06 -0.08 0.13 -0.04 3.93 3.87 1or6A1 SER 78 H -0.13 0.11 -0.12 -0.55 8.46 7.78 1or6A1 SER 78 HA -0.06 0.04 0.37 -0.75 4.49 4.08 1or6A1 SER 78 HB2 -0.08 0.08 0.00 -0.04 3.95 3.91 1or6A1 SER 78 HB3 -0.06 0.03 0.11 -0.04 3.93 3.97 1or6A1 LEU 79 H -0.33 0.26 -0.17 -0.55 8.37 7.58 1or6A1 LEU 79 HA -0.16 0.02 0.41 -0.75 4.35 3.86 1or6A1 LEU 79 HB2 -0.29 0.32 0.21 -0.04 1.64 1.84 1or6A1 LEU 79 HB3 -0.20 -0.04 0.02 -0.04 1.64 1.38 1or6A1 LEU 79 HG -0.85 -0.07 0.12 -0.04 1.64 0.80 1or6A1 LEU 79 HD13 -0.40 -0.00 0.08 -0.04 0.93 0.57 1or6A1 LEU 79 HD23 -0.25 -0.01 0.03 -0.04 0.89 0.62 1or6A1 MET 80 H -0.11 0.47 -0.11 -0.55 8.47 8.17 1or6A1 MET 80 HA -0.01 -0.02 0.43 -0.75 4.52 4.16 1or6A1 MET 80 HB2 -0.05 0.19 0.11 -0.04 2.15 2.36 1or6A1 MET 80 HB3 -0.02 -0.07 -0.01 -0.04 2.03 1.89 1or6A1 MET 80 HG2 -0.06 0.12 -0.13 -0.04 2.63 2.53 1or6A1 MET 80 HG3 -0.02 0.00 -0.03 -0.04 2.56 2.47 1or6A1 MET 80 HE3 0.02 -0.02 -0.25 -0.04 2.10 1.80 1or6A1 ASP 81 H -0.04 0.45 -0.21 -0.55 8.40 8.05 1or6A1 ASP 81 HA 0.00 0.02 0.55 -0.75 4.63 4.44 1or6A1 ASP 81 HB2 -0.02 0.16 0.20 -0.04 2.71 3.00 1or6A1 ASP 81 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 1or6A1 ILE 82 H -0.01 0.59 -0.00 -0.55 8.25 8.28 1or6A1 ILE 82 HA 0.11 0.05 0.36 -0.75 4.18 3.95 1or6A1 ILE 82 HB -0.02 0.08 0.11 -0.04 1.89 2.02 1or6A1 ILE 82 HG12 0.03 0.01 0.01 -0.04 1.49 1.50 1or6A1 ILE 82 HG13 -0.02 0.15 0.01 -0.04 1.21 1.30 1or6A1 ILE 82 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 1or6A1 ILE 82 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1or6A1 ILE 83 H 0.03 0.33 -0.40 -0.55 8.25 7.66 1or6A1 ILE 83 HA 0.08 0.03 0.32 -0.75 4.18 3.86 1or6A1 ILE 83 HB 0.05 0.15 0.15 -0.04 1.89 2.20 1or6A1 ILE 83 HG12 0.10 -0.04 -0.05 -0.04 1.49 1.46 1or6A1 ILE 83 HG13 0.03 0.47 0.08 -0.04 1.21 1.75 1or6A1 ILE 83 HG23 0.07 -0.03 -0.27 -0.04 0.93 0.66 1or6A1 ILE 83 HD13 0.16 -0.04 -0.07 -0.04 0.88 0.89 1or6A1 ASN 84 H 0.04 0.49 -0.07 -0.55 8.53 8.44 1or6A1 ASN 84 HA 0.03 0.05 0.33 -0.75 4.76 4.42 1or6A1 ASN 84 HB2 0.02 0.10 0.19 -0.04 2.88 3.14 1or6A1 ASN 84 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 1or6A1 ASN 84 HD21 -0.00 -0.07 0.05 -0.04 7.03 6.97 1or6A1 ASN 84 HD22 0.00 0.02 0.05 -0.04 7.74 7.78 1or6A1 ASP 85 H 0.08 0.55 -0.23 -0.55 8.40 8.25 1or6A1 ASP 85 HA -0.05 -0.01 0.40 -0.75 4.63 4.20 1or6A1 ASP 85 HB2 0.16 0.11 0.09 -0.04 2.71 3.04 1or6A1 ASP 85 HB3 -0.21 -0.03 0.04 -0.04 2.70 2.46 1or6A1 HIS 86 H 0.19 0.31 -0.47 -0.55 8.41 7.90 1or6A1 HIS 86 HA 0.01 0.19 1.07 -0.75 4.63 5.16 1or6A1 HIS 86 HB2 0.04 0.04 0.02 -0.04 3.26 3.32 1or6A1 HIS 86 HB3 0.03 -0.09 0.08 -0.04 3.20 3.17 1or6A1 HIS 86 HD2 0.02 -0.06 -0.01 -0.04 6.97 6.88 1or6A1 HIS 86 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 1or6A1 SER 87 H 0.09 0.51 0.07 -0.55 8.46 8.58 1or6A1 SER 87 HA 0.04 0.07 0.45 -0.75 4.49 4.29 1or6A1 SER 87 HB2 0.07 0.19 -0.07 -0.04 3.95 4.10 1or6A1 SER 87 HB3 0.07 0.01 0.01 -0.04 3.93 3.98 1or6A1 SER 88 H 0.02 0.21 0.15 -0.55 8.46 8.29 1or6A1 SER 88 HA 0.01 0.17 0.44 -0.75 4.49 4.34 1or6A1 SER 88 HB2 -0.02 -0.09 0.11 -0.04 3.95 3.91 1or6A1 SER 88 HB3 -0.00 0.34 -0.04 -0.04 3.93 4.19 1or6A1 VAL 89 H -0.04 0.26 0.14 -0.55 8.24 8.06 1or6A1 VAL 89 HA -0.22 0.10 0.38 -0.75 4.13 3.63 1or6A1 VAL 89 HB -0.05 0.08 0.14 -0.04 2.12 2.25 1or6A1 VAL 89 HG13 -0.06 0.02 0.06 -0.04 0.97 0.95 1or6A1 VAL 89 HG23 -0.22 0.02 -0.05 -0.04 0.95 0.67 1or6A1 ASP 90 H -0.08 0.12 -0.14 -0.55 8.40 7.75 1or6A1 ASP 90 HA -0.11 0.11 0.42 -0.75 4.63 4.30 1or6A1 ASP 90 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.67 1or6A1 ASP 90 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.66 1or6A1 ARG 91 H -0.05 0.10 -0.22 -0.55 8.46 7.74 1or6A1 ARG 91 HA -0.02 0.13 0.57 -0.75 4.34 4.26 1or6A1 ARG 91 HB2 -0.01 0.00 0.05 -0.04 1.90 1.90 1or6A1 ARG 91 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.83 1or6A1 ARG 91 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1or6A1 ARG 91 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1or6A1 ARG 91 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 1or6A1 ARG 91 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 1or6A1 LEU 92 H -0.08 0.54 -0.11 -0.55 8.37 8.18 1or6A1 LEU 92 HA 0.04 0.08 0.52 -0.75 4.35 4.24 1or6A1 LEU 92 HB2 -0.01 0.15 0.07 -0.04 1.64 1.81 1or6A1 LEU 92 HB3 -0.13 0.03 -0.02 -0.04 1.64 1.48 1or6A1 LEU 92 HG 0.31 0.01 -0.06 -0.04 1.64 1.87 1or6A1 LEU 92 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.14 1or6A1 LEU 92 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 1or6A1 LYS 93 H -0.30 0.66 0.02 -0.55 8.42 8.24 1or6A1 LYS 93 HA -0.01 0.03 0.41 -0.75 4.32 4.00 1or6A1 LYS 93 HB2 -0.14 0.07 0.14 -0.04 1.87 1.90 1or6A1 LYS 93 HB3 -0.06 -0.03 -0.03 -0.04 1.79 1.63 1or6A1 LYS 93 HG2 -0.36 0.01 0.03 -0.04 1.46 1.09 1or6A1 LYS 93 HG3 -0.58 0.21 0.08 -0.04 1.46 1.14 1or6A1 LYS 93 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.50 1or6A1 LYS 93 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 1or6A1 LYS 93 HE2 -0.14 -0.08 -0.11 -0.04 2.99 2.63 1or6A1 LYS 93 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1or6A1 GLN 94 H -0.05 0.31 -0.43 -0.55 8.47 7.76 1or6A1 GLN 94 HA 0.00 0.02 0.35 -0.75 4.36 3.98 1or6A1 GLN 94 HB2 -0.02 0.13 0.16 -0.04 2.15 2.39 1or6A1 GLN 94 HB3 0.00 0.02 -0.04 -0.04 2.02 1.96 1or6A1 GLN 94 HG2 -0.01 0.00 0.04 -0.04 2.40 2.39 1or6A1 GLN 94 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 1or6A1 GLN 94 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.83 1or6A1 GLN 94 HE22 -0.03 0.23 0.09 -0.04 7.69 7.94 1or6A1 THR 95 H 0.02 0.37 -0.18 -0.55 8.28 7.95 1or6A1 THR 95 HA 0.03 0.08 0.58 -0.75 4.39 4.32 1or6A1 THR 95 HB 0.03 -0.04 0.05 -0.04 4.32 4.32 1or6A1 THR 95 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1or6A1 LEU 96 H 0.06 0.44 -0.31 -0.55 8.37 8.01 1or6A1 LEU 96 HA 0.05 0.02 0.52 -0.75 4.35 4.18 1or6A1 LEU 96 HB2 0.15 0.09 0.08 -0.04 1.64 1.93 1or6A1 LEU 96 HB3 0.11 0.12 0.16 -0.04 1.64 1.99 1or6A1 LEU 96 HG -0.18 -0.02 -0.16 -0.04 1.64 1.25 1or6A1 LEU 96 HD13 -0.20 -0.02 0.04 -0.04 0.93 0.70 1or6A1 LEU 96 HD23 -0.60 -0.00 -0.03 -0.04 0.89 0.22 1or6A1 LYS 97 H 0.04 0.62 -0.02 -0.55 8.42 8.51 1or6A1 LYS 97 HA 0.02 0.02 0.39 -0.75 4.32 4.00 1or6A1 LYS 97 HB2 0.02 0.12 0.07 -0.04 1.87 2.05 1or6A1 LYS 97 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.72 1or6A1 LYS 97 HG2 0.02 -0.05 -0.11 -0.04 1.46 1.28 1or6A1 LYS 97 HG3 0.03 0.22 0.01 -0.04 1.46 1.68 1or6A1 LYS 97 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1or6A1 LYS 97 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1or6A1 LYS 97 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.84 1or6A1 LYS 97 HE3 0.00 -0.02 -0.15 -0.04 2.99 2.79 1or6A1 ARG 98 H 0.05 0.20 -0.61 -0.55 8.46 7.54 1or6A1 ARG 98 HA 0.06 0.06 0.46 -0.75 4.34 4.16 1or6A1 ARG 98 HB2 0.05 0.12 0.13 -0.04 1.90 2.16 1or6A1 ARG 98 HB3 0.07 0.14 0.16 -0.04 1.80 2.13 1or6A1 ARG 98 HG2 0.07 -0.05 -0.06 -0.04 1.67 1.58 1or6A1 ARG 98 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 1or6A1 ARG 98 HD2 0.06 0.00 -0.01 -0.04 3.22 3.23 1or6A1 ARG 98 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.19 1or6A1 HIS 99 H 0.15 0.63 0.08 -0.55 8.41 8.72 1or6A1 HIS 99 HA 0.04 -0.01 0.36 -0.75 4.63 4.27 1or6A1 HIS 99 HB2 0.01 0.07 0.15 -0.04 3.26 3.45 1or6A1 HIS 99 HB3 -0.01 0.02 0.14 -0.04 3.20 3.31 1or6A1 HIS 99 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 1or6A1 HIS 99 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.75 1or6A1 ILE 100 H 0.07 0.59 -0.25 -0.55 8.25 8.11 1or6A1 ILE 100 HA -0.02 -0.01 0.33 -0.75 4.18 3.72 1or6A1 ILE 100 HB 0.03 0.12 0.06 -0.04 1.89 2.05 1or6A1 ILE 100 HG12 -0.06 -0.06 -0.01 -0.04 1.49 1.31 1or6A1 ILE 100 HG13 -0.04 0.03 0.05 -0.04 1.21 1.20 1or6A1 ILE 100 HG23 0.13 -0.02 -0.17 -0.04 0.93 0.83 1or6A1 ILE 100 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.56 1or6A1 GLN 101 H 0.07 0.35 -0.44 -0.55 8.47 7.91 1or6A1 GLN 101 HA 0.13 -0.01 0.34 -0.75 4.36 4.06 1or6A1 GLN 101 HB2 0.06 0.23 0.29 -0.04 2.15 2.70 1or6A1 GLN 101 HB3 0.08 -0.07 0.13 -0.04 2.02 2.11 1or6A1 GLN 101 HG2 0.05 -0.04 -0.01 -0.04 2.40 2.36 1or6A1 GLN 101 HG3 0.06 -0.04 0.01 -0.04 2.39 2.38 1or6A1 GLN 101 HE21 0.03 -0.08 -0.05 -0.04 6.97 6.82 1or6A1 GLN 101 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.62 1or6A1 GLU 102 H 0.08 0.47 -0.01 -0.55 8.60 8.58 1or6A1 GLU 102 HA 0.10 -0.02 0.31 -0.75 4.29 3.93 1or6A1 GLU 102 HB2 0.06 0.17 0.07 -0.04 2.09 2.35 1or6A1 GLU 102 HB3 0.17 -0.08 0.05 -0.04 1.99 2.09 1or6A1 GLU 102 HG2 0.10 -0.06 0.04 -0.04 2.34 2.38 1or6A1 GLU 102 HG3 0.08 0.18 0.09 -0.04 2.34 2.66 1or6A1 MET 103 H 0.01 0.38 -0.59 -0.55 8.47 7.73 1or6A1 MET 103 HA 0.05 -0.03 0.38 -0.75 4.52 4.16 1or6A1 MET 103 HB2 -0.11 0.34 0.11 -0.04 2.15 2.45 1or6A1 MET 103 HB3 -0.39 -0.10 -0.03 -0.04 2.03 1.48 1or6A1 MET 103 HG2 -0.04 -0.07 0.00 -0.04 2.63 2.48 1or6A1 MET 103 HG3 -0.26 0.14 -0.02 -0.04 2.56 2.38 1or6A1 MET 103 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.89 1or6A1 PHE 104 H 0.24 0.72 -0.22 -0.55 8.34 8.53 1or6A1 PHE 104 HA 0.02 0.05 0.75 -0.75 4.62 4.68 1or6A1 PHE 104 HB2 0.03 0.10 0.13 -0.04 3.15 3.37 1or6A1 PHE 104 HB3 0.04 0.15 0.22 -0.04 3.06 3.43 1or6A1 PHE 104 HD2 0.05 0.17 0.09 -0.04 7.28 7.55 1or6A1 PHE 104 HE2 0.11 -0.02 -0.05 -0.04 7.38 7.37 1or6A1 PHE 104 HZ 0.11 -0.04 -0.07 -0.04 7.32 7.29 1or6A1 ALA 105 H 0.03 0.58 -0.36 -0.55 8.40 8.10 1or6A1 ALA 105 HA 0.07 0.07 0.45 -0.75 4.34 4.18 1or6A1 ALA 105 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 1or6A1 GLY 106 H -0.05 0.12 -0.29 -0.55 8.43 7.67 1or6A1 GLY 106 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.75 1or6A1 GLY 106 HA3 0.04 0.16 0.46 -0.51 4.01 4.17 1or6A1 VAL 107 H -0.14 0.16 -0.19 -0.55 8.24 7.52 1or6A1 VAL 107 HA -0.07 0.31 0.91 -0.75 4.13 4.53 1or6A1 VAL 107 HB -0.04 -0.07 -0.04 -0.04 2.12 1.93 1or6A1 VAL 107 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.66 1or6A1 VAL 107 HG23 -0.00 0.04 -0.21 -0.04 0.95 0.74 1or6A1 ILE 108 H -0.10 0.72 0.25 -0.55 8.25 8.57 1or6A1 ILE 108 HA -0.37 0.15 0.96 -0.75 4.18 4.16 1or6A1 ILE 108 HB -0.09 -0.02 0.10 -0.04 1.89 1.85 1or6A1 ILE 108 HG12 -0.77 0.07 -0.06 -0.04 1.49 0.69 1or6A1 ILE 108 HG13 -0.34 -0.03 -0.39 -0.04 1.21 0.41 1or6A1 ILE 108 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.77 1or6A1 ILE 108 HD13 -0.09 0.00 -0.09 -0.04 0.88 0.66 1or6A1 ASP 109 H 0.13 0.19 0.15 -0.55 8.40 8.32 1or6A1 ASP 109 HA 0.07 0.27 0.65 -0.75 4.63 4.86 1or6A1 ASP 109 HB2 0.04 0.03 0.24 -0.04 2.71 2.98 1or6A1 ASP 109 HB3 0.03 0.12 -0.13 -0.04 2.70 2.69 1or6A1 ASP 110 H 0.05 0.36 0.27 -0.55 8.40 8.52 1or6A1 ASP 110 HA 0.18 0.04 0.44 -0.75 4.63 4.54 1or6A1 ASP 110 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1or6A1 ASP 110 HB3 -0.09 0.06 0.05 -0.04 2.70 2.68 1or6A1 GLU 111 H 0.08 0.12 -0.19 -0.55 8.60 8.07 1or6A1 GLU 111 HA 0.07 0.08 0.37 -0.75 4.29 4.06 1or6A1 GLU 111 HB2 0.06 0.00 0.07 -0.04 2.09 2.18 1or6A1 GLU 111 HB3 0.09 0.01 -0.00 -0.04 1.99 2.05 1or6A1 GLU 111 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 1or6A1 GLU 111 HG3 0.08 0.04 -0.13 -0.04 2.34 2.30 1or6A1 PHE 112 H 0.25 0.17 -0.38 -0.55 8.34 7.83 1or6A1 PHE 112 HA 0.05 0.13 0.50 -0.75 4.62 4.54 1or6A1 PHE 112 HB2 0.03 0.04 0.13 -0.04 3.15 3.31 1or6A1 PHE 112 HB3 0.04 -0.04 0.24 -0.04 3.06 3.26 1or6A1 PHE 112 HD2 0.02 -0.03 -0.05 -0.04 7.28 7.18 1or6A1 PHE 112 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.23 1or6A1 PHE 112 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25 1or6A1 ILE 113 H 0.20 0.32 -0.06 -0.55 8.25 8.16 1or6A1 ILE 113 HA -0.11 0.10 0.45 -0.75 4.18 3.86 1or6A1 ILE 113 HB 0.18 -0.01 0.22 -0.04 1.89 2.24 1or6A1 ILE 113 HG12 0.26 0.10 -0.03 -0.04 1.49 1.78 1or6A1 ILE 113 HG13 0.24 -0.05 -0.03 -0.04 1.21 1.33 1or6A1 ILE 113 HG23 -0.33 0.00 -0.08 -0.04 0.93 0.47 1or6A1 ILE 113 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 1or6A1 GLU 114 H 0.14 0.47 0.09 -0.55 8.60 8.75 1or6A1 GLU 114 HA 0.00 -0.01 0.33 -0.75 4.29 3.86 1or6A1 GLU 114 HB2 0.06 0.08 0.04 -0.04 2.09 2.23 1or6A1 GLU 114 HB3 0.04 -0.00 0.05 -0.04 1.99 2.04 1or6A1 GLU 114 HG2 0.20 -0.03 0.06 -0.04 2.34 2.53 1or6A1 GLU 114 HG3 0.28 0.18 0.17 -0.04 2.34 2.93 1or6A1 LYS 115 H -0.04 0.29 -0.67 -0.55 8.42 7.44 1or6A1 LYS 115 HA -0.03 0.02 0.50 -0.75 4.32 4.05 1or6A1 LYS 115 HB2 -0.11 0.17 0.12 -0.04 1.87 2.00 1or6A1 LYS 115 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1or6A1 LYS 115 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 1or6A1 LYS 115 HG3 0.02 0.41 0.14 -0.04 1.46 1.99 1or6A1 LYS 115 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 1or6A1 LYS 115 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 1or6A1 LYS 115 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 1or6A1 LYS 115 HE3 0.08 -0.01 -0.08 -0.04 2.99 2.93 1or6A1 ARG 116 H -0.16 0.48 0.03 -0.55 8.46 8.26 1or6A1 ARG 116 HA -0.08 -0.01 0.42 -0.75 4.34 3.92 1or6A1 ARG 116 HB2 -0.16 0.21 0.27 -0.04 1.90 2.18 1or6A1 ARG 116 HB3 -0.08 -0.03 -0.14 -0.04 1.80 1.51 1or6A1 ARG 116 HG2 -0.14 -0.03 0.04 -0.04 1.67 1.50 1or6A1 ARG 116 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1or6A1 ARG 116 HD2 -0.15 -0.15 0.01 -0.04 3.22 2.89 1or6A1 ARG 116 HD3 -0.69 0.33 0.19 -0.04 3.22 3.01 1or6A1 ASN 117 H -0.08 0.34 -0.22 -0.55 8.53 8.02 1or6A1 ASN 117 HA -0.07 0.10 0.33 -0.75 4.76 4.36 1or6A1 ASN 117 HB2 -0.04 0.15 0.09 -0.04 2.88 3.04 1or6A1 ASN 117 HB3 -0.04 -0.02 -0.01 -0.04 2.79 2.68 1or6A1 ASN 117 HD21 -0.11 -0.04 -0.02 -0.04 7.03 6.83 1or6A1 ASN 117 HD22 -0.05 0.02 0.01 -0.04 7.74 7.67 1or6A1 ARG 118 H -0.06 0.43 -0.30 -0.55 8.46 7.97 1or6A1 ARG 118 HA -0.06 -0.00 0.47 -0.75 4.34 4.00 1or6A1 ILE 119 H -0.13 0.60 0.06 -0.55 8.25 8.22 1or6A1 ILE 119 HA -0.26 -0.03 0.37 -0.75 4.18 3.51 1or6A1 ILE 119 HB -0.40 -0.06 0.08 -0.04 1.89 1.47 1or6A1 ILE 119 HG12 -0.16 -0.08 0.05 -0.04 1.49 1.27 1or6A1 ILE 119 HG13 -0.16 0.33 0.11 -0.04 1.21 1.45 1or6A1 ILE 119 HG23 -0.24 0.09 0.07 -0.04 0.93 0.81 1or6A1 ILE 119 HD13 -0.11 -0.03 -0.19 -0.04 0.88 0.51 1or6A1 ALA 120 H -0.14 0.64 -0.32 -0.55 8.40 8.03 1or6A1 ALA 120 HA -0.15 -0.02 0.46 -0.75 4.34 3.87 1or6A1 ALA 120 HB3 -0.09 0.05 0.18 -0.04 1.41 1.51 1or6A1 SER 121 H -0.09 0.58 -0.04 -0.55 8.46 8.36 1or6A1 SER 121 HA -0.04 -0.01 0.47 -0.75 4.49 4.15 1or6A1 SER 121 HB2 -0.05 0.10 0.21 -0.04 3.95 4.18 1or6A1 SER 121 HB3 -0.05 0.05 0.19 -0.04 3.93 4.07 1or6A1 ILE 122 H -0.11 0.62 -0.01 -0.55 8.25 8.20 1or6A1 ILE 122 HA -0.03 -0.01 0.39 -0.75 4.18 3.77 1or6A1 ILE 122 HB -0.19 0.08 0.12 -0.04 1.89 1.86 1or6A1 ILE 122 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 1or6A1 ILE 122 HG13 -0.07 0.14 0.05 -0.04 1.21 1.28 1or6A1 ILE 122 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1or6A1 ILE 122 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.70 1or6A1 HIS 123 H -0.12 0.59 -0.21 -0.55 8.41 8.12 1or6A1 HIS 123 HA -0.04 -0.01 0.44 -0.75 4.63 4.27 1or6A1 HIS 123 HB2 -0.10 0.18 0.16 -0.04 3.26 3.46 1or6A1 HIS 123 HB3 -0.04 -0.06 -0.03 -0.04 3.20 3.03 1or6A1 HIS 123 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.81 1or6A1 HIS 123 HE1 0.33 -0.04 -0.06 -0.04 7.75 7.93 1or6A1 LEU 124 H 0.02 0.49 -0.11 -0.55 8.37 8.22 1or6A1 LEU 124 HA 0.02 0.04 0.43 -0.75 4.35 4.08 1or6A1 LEU 124 HB2 -0.01 0.05 0.17 -0.04 1.64 1.81 1or6A1 LEU 124 HB3 -0.01 0.13 0.26 -0.04 1.64 1.98 1or6A1 LEU 124 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 1or6A1 LEU 124 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1or6A1 LEU 124 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1or6A1 ARG 125 H 0.00 0.55 -0.02 -0.55 8.46 8.45 1or6A1 ARG 125 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 1or6A1 ARG 125 HB2 0.01 0.02 0.13 -0.04 1.90 2.01 1or6A1 ARG 125 HB3 0.01 0.08 0.14 -0.04 1.80 1.99 1or6A1 ARG 125 HG2 0.04 0.02 -0.14 -0.04 1.67 1.55 1or6A1 ARG 125 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1or6A1 ARG 125 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 1or6A1 ARG 125 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1or6A1 ILE 126 H -0.03 0.43 -0.16 -0.55 8.25 7.95 1or6A1 ILE 126 HA -0.04 0.03 0.38 -0.75 4.18 3.79 1or6A1 ILE 126 HB -0.65 -0.03 0.09 -0.04 1.89 1.27 1or6A1 ILE 126 HG12 -0.01 0.17 0.14 -0.04 1.49 1.75 1or6A1 ILE 126 HG13 -0.06 -0.06 -0.38 -0.04 1.21 0.67 1or6A1 ILE 126 HG23 -0.24 0.04 0.05 -0.04 0.93 0.74 1or6A1 ILE 126 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.65 1or6A1 GLY 127 H 0.01 0.45 -0.74 -0.55 8.43 7.61 1or6A1 GLY 127 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 1or6A1 GLY 127 HA3 0.03 0.02 0.49 -0.51 4.01 4.04 1or6A1 LEU 128 H 0.02 0.62 0.01 -0.55 8.37 8.48 1or6A1 LEU 128 HA 0.06 -0.00 0.56 -0.75 4.35 4.22 1or6A1 LEU 128 HB2 -0.04 0.02 0.00 -0.04 1.64 1.58 1or6A1 LEU 128 HB3 0.00 0.04 0.03 -0.04 1.64 1.68 1or6A1 LEU 128 HG 0.10 -0.02 -0.42 -0.04 1.64 1.27 1or6A1 LEU 128 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1or6A1 LEU 128 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 1or6A1 LEU 129 H 0.23 0.12 0.16 -0.55 8.37 8.34 1or6A1 LEU 129 HA 0.07 0.19 0.47 -0.75 4.35 4.33 1or6A1 LEU 129 HB2 0.40 0.02 0.20 -0.04 1.64 2.22 1or6A1 LEU 129 HB3 0.04 -0.22 0.03 -0.04 1.64 1.45 1or6A1 LEU 129 HG 0.03 -0.02 0.05 -0.04 1.64 1.65 1or6A1 LEU 129 HD13 0.08 0.06 -0.01 -0.04 0.93 1.02 1or6A1 LEU 129 HD23 0.18 -0.00 0.04 -0.04 0.89 1.07 1or6A1 PRO 130 HA 0.09 0.08 0.35 -0.51 4.44 4.46 1or6A1 PRO 130 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1or6A1 PRO 130 HB3 -0.00 0.12 0.12 -0.04 2.02 2.22 1or6A1 PRO 130 HG2 -0.03 -0.06 0.09 -0.04 2.03 1.99 1or6A1 PRO 130 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 1or6A1 PRO 130 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 1or6A1 PRO 130 HD3 0.01 0.28 0.22 -0.04 3.65 4.13 1or6A1 LYS 131 H -0.10 0.14 -0.30 -0.55 8.42 7.60 1or6A1 LYS 131 HA -0.10 0.09 0.47 -0.75 4.32 4.02 1or6A1 LYS 131 HB2 -0.38 0.03 0.06 -0.04 1.87 1.54 1or6A1 LYS 131 HB3 -0.24 0.03 0.08 -0.04 1.79 1.62 1or6A1 LYS 131 HG2 -0.48 -0.05 -0.01 -0.04 1.46 0.88 1or6A1 LYS 131 HG3 -1.34 0.05 -0.18 -0.04 1.46 -0.06 1or6A1 LYS 131 HD2 -0.73 0.01 -0.04 -0.04 1.69 0.89 1or6A1 LYS 131 HD3 -0.36 0.02 -0.00 -0.04 1.68 1.30 1or6A1 LYS 131 HE2 -0.30 0.00 0.00 -0.04 2.99 2.66 1or6A1 LYS 131 HE3 -1.20 -0.01 -0.02 -0.04 2.99 1.72 1or6A1 TRP 132 H 0.01 0.46 -0.15 -0.55 7.97 7.75 1or6A1 TRP 132 HA -0.00 0.07 0.50 -0.75 4.62 4.44 1or6A1 TRP 132 HB2 0.01 0.15 0.07 -0.04 3.23 3.42 1or6A1 TRP 132 HB3 -0.03 -0.01 0.09 -0.04 3.23 3.24 1or6A1 TRP 132 HD1 0.00 -0.02 0.10 -0.04 7.22 7.26 1or6A1 TRP 132 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1or6A1 TRP 132 HE3 -0.03 0.02 0.02 -0.04 7.59 7.55 1or6A1 TRP 132 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1or6A1 TRP 132 HZ3 -0.02 0.04 -0.02 -0.04 7.13 7.09 1or6A1 TRP 132 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1or6A1 TYR 133 H 0.26 0.26 -0.54 -0.55 8.29 7.73 1or6A1 TYR 133 HA 0.13 0.09 0.46 -0.75 4.56 4.49 1or6A1 TYR 133 HB2 0.09 0.02 -0.05 -0.04 3.06 3.08 1or6A1 TYR 133 HB3 0.11 0.12 0.11 -0.04 2.98 3.29 1or6A1 TYR 133 HD2 0.06 0.00 -0.12 -0.04 7.15 7.06 1or6A1 TYR 133 HE2 0.31 -0.00 -0.12 -0.04 6.85 7.00 1or6A1 MET 134 H 0.20 0.41 0.03 -0.55 8.47 8.56 1or6A1 MET 134 HA 0.15 0.05 0.43 -0.75 4.52 4.40 1or6A1 MET 134 HB2 0.04 0.08 0.19 -0.04 2.15 2.42 1or6A1 MET 134 HB3 0.03 -0.01 -0.04 -0.04 2.03 1.98 1or6A1 MET 134 HG2 0.00 0.00 0.02 -0.04 2.63 2.62 1or6A1 MET 134 HG3 0.00 -0.01 0.05 -0.04 2.56 2.57 1or6A1 MET 134 HE3 0.15 0.00 -0.02 -0.04 2.10 2.19 1or6A1 GLY 135 H 0.08 0.39 -0.22 -0.55 8.43 8.13 1or6A1 GLY 135 HA2 0.05 -0.01 0.29 -0.51 4.01 3.82 1or6A1 GLY 135 HA3 0.09 0.09 0.23 -0.51 4.01 3.91 1or6A1 ALA 136 H 0.04 0.33 -0.79 -0.55 8.40 7.44 1or6A1 ALA 136 HA -0.22 0.05 0.47 -0.75 4.34 3.89 1or6A1 ALA 136 HB3 -0.14 0.07 0.11 -0.04 1.41 1.41 1or6A1 PHE 137 H 0.24 0.51 -0.03 -0.55 8.34 8.50 1or6A1 PHE 137 HA 0.03 -0.01 0.45 -0.75 4.62 4.34 1or6A1 PHE 137 HB2 -0.03 0.21 0.19 -0.04 3.15 3.47 1or6A1 PHE 137 HB3 -0.00 -0.07 0.02 -0.04 3.06 2.96 1or6A1 PHE 137 HD2 -0.14 0.10 0.09 -0.04 7.28 7.29 1or6A1 PHE 137 HE2 -0.69 -0.01 -0.05 -0.04 7.38 6.59 1or6A1 PHE 137 HZ 0.15 -0.01 -0.11 -0.04 7.32 7.31 1or6A1 GLN 138 H 0.11 0.35 -0.28 -0.55 8.47 8.11 1or6A1 GLN 138 HA 0.07 0.00 0.34 -0.75 4.36 4.02 1or6A1 GLN 138 HB2 0.04 -0.01 0.05 -0.04 2.15 2.19 1or6A1 GLN 138 HB3 0.02 0.18 0.02 -0.04 2.02 2.20 1or6A1 GLN 138 HG2 0.01 -0.00 -0.00 -0.04 2.40 2.37 1or6A1 GLN 138 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 1or6A1 GLN 138 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1or6A1 GLN 138 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1or6A1 GLU 139 H 0.02 0.37 -0.66 -0.55 8.60 7.79 1or6A1 GLU 139 HA -0.01 0.08 0.62 -0.75 4.29 4.23 1or6A1 GLU 139 HB2 -0.10 0.02 0.06 -0.04 2.09 2.04 1or6A1 GLU 139 HB3 -0.03 0.23 0.16 -0.04 1.99 2.31 1or6A1 GLU 139 HG2 -0.09 0.07 -0.10 -0.04 2.34 2.17 1or6A1 GLU 139 HG3 0.05 -0.04 -0.31 -0.04 2.34 2.00 1or6A1 LEU 140 H 0.07 0.29 0.05 -0.55 8.37 8.23 1or6A1 LEU 140 HA 0.04 0.05 0.42 -0.75 4.35 4.10 1or6A1 LEU 140 HB2 -0.01 0.05 0.25 -0.04 1.64 1.88 1or6A1 LEU 140 HB3 0.05 0.00 0.05 -0.04 1.64 1.70 1or6A1 LEU 140 HG -0.04 -0.01 -0.01 -0.04 1.64 1.53 1or6A1 LEU 140 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1or6A1 LEU 140 HD23 -0.34 0.00 -0.04 -0.04 0.89 0.48 1or6A1 LEU 141 H 0.09 0.70 0.00 -0.55 8.37 8.61 1or6A1 LEU 141 HA 0.07 0.01 0.29 -0.75 4.35 3.96 1or6A1 LEU 141 HB2 0.11 0.04 0.04 -0.04 1.64 1.79 1or6A1 LEU 141 HB3 0.06 0.04 0.00 -0.04 1.64 1.71 1or6A1 LEU 141 HG 0.07 0.01 -0.05 -0.04 1.64 1.62 1or6A1 LEU 141 HD13 0.05 -0.00 -0.21 -0.04 0.93 0.72 1or6A1 LEU 141 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.91 1or6A1 LEU 142 H 0.03 0.32 -0.44 -0.55 8.37 7.73 1or6A1 LEU 142 HA 0.01 0.01 0.45 -0.75 4.35 4.06 1or6A1 LEU 142 HB2 0.00 0.21 0.21 -0.04 1.64 2.02 1or6A1 LEU 142 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 1or6A1 LEU 142 HG 0.00 -0.06 0.04 -0.04 1.64 1.58 1or6A1 LEU 142 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 1or6A1 LEU 142 HD23 -0.00 0.07 0.05 -0.04 0.89 0.96 1or6A1 SER 143 H -0.00 0.66 -0.16 -0.55 8.46 8.41 1or6A1 SER 143 HA -0.03 -0.01 0.38 -0.75 4.49 4.07 1or6A1 SER 143 HB2 0.00 0.15 0.15 -0.04 3.95 4.21 1or6A1 SER 143 HB3 -0.02 0.07 0.15 -0.04 3.93 4.10 1or6A1 MET 144 H -0.07 0.66 -0.12 -0.55 8.47 8.40 1or6A1 MET 144 HA -0.34 0.02 0.45 -0.75 4.52 3.90 1or6A1 MET 144 HB2 -0.12 0.06 0.04 -0.04 2.15 2.09 1or6A1 MET 144 HB3 -0.48 -0.05 -0.00 -0.04 2.03 1.45 1or6A1 MET 144 HG2 -0.07 -0.05 -0.04 -0.04 2.63 2.43 1or6A1 MET 144 HG3 -0.01 0.47 -0.01 -0.04 2.56 2.97 1or6A1 MET 144 HE3 0.11 -0.02 -0.24 -0.04 2.10 1.91 1or6A1 ILE 145 H -0.09 0.60 -0.17 -0.55 8.25 8.04 1or6A1 ILE 145 HA 0.05 -0.03 0.37 -0.75 4.18 3.81 1or6A1 ILE 145 HB -0.00 0.14 0.22 -0.04 1.89 2.21 1or6A1 ILE 145 HG12 0.11 -0.09 0.06 -0.04 1.49 1.53 1or6A1 ILE 145 HG13 0.05 0.23 0.09 -0.04 1.21 1.54 1or6A1 ILE 145 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.75 1or6A1 ILE 145 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 1or6A1 ASP 146 H -0.07 0.47 -0.33 -0.55 8.40 7.92 1or6A1 ASP 146 HA -0.01 0.01 0.45 -0.75 4.63 4.33 1or6A1 ASP 146 HB2 -0.04 0.17 0.11 -0.04 2.71 2.91 1or6A1 ASP 146 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.60 1or6A1 ILE 147 H -0.18 0.35 -0.19 -0.55 8.25 7.67 1or6A1 ILE 147 HA -0.06 0.03 0.37 -0.75 4.18 3.76 1or6A1 ILE 147 HB -0.38 0.07 0.13 -0.04 1.89 1.67 1or6A1 ILE 147 HG12 -0.15 0.43 0.15 -0.04 1.49 1.87 1or6A1 ILE 147 HG13 -0.14 -0.06 -0.02 -0.04 1.21 0.94 1or6A1 ILE 147 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1or6A1 ILE 147 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.74 1or6A1 TYR 148 H -0.21 0.57 -0.22 -0.55 8.29 7.88 1or6A1 TYR 148 HA -0.10 0.03 0.43 -0.75 4.56 4.16 1or6A1 TYR 148 HB2 -0.02 0.12 0.20 -0.04 3.06 3.32 1or6A1 TYR 148 HB3 -0.06 -0.07 0.02 -0.04 2.98 2.83 1or6A1 TYR 148 HD2 -0.04 -0.03 -0.11 -0.04 7.15 6.93 1or6A1 TYR 148 HE2 -0.02 -0.02 -0.14 -0.04 6.85 6.63 1or6A1 GLU 149 H 0.11 0.62 0.08 -0.55 8.60 8.87 1or6A1 GLU 149 HA 0.05 0.04 0.31 -0.75 4.29 3.93 1or6A1 GLU 149 HB2 0.05 -0.01 0.13 -0.04 2.09 2.22 1or6A1 GLU 149 HB3 0.03 0.05 0.07 -0.04 1.99 2.09 1or6A1 GLU 149 HG2 0.03 -0.00 0.10 -0.04 2.34 2.42 1or6A1 GLU 149 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 1or6A1 ALA 150 H 0.03 0.20 -0.99 -0.55 8.40 7.09 1or6A1 ALA 150 HA 0.02 0.07 0.67 -0.75 4.34 4.34 1or6A1 ALA 150 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1or6A1 SER 151 H 0.03 0.43 0.12 -0.55 8.46 8.50 1or6A1 SER 151 HA 0.04 0.12 0.84 -0.75 4.49 4.74 1or6A1 SER 151 HB2 0.04 0.01 0.12 -0.04 3.95 4.09 1or6A1 SER 151 HB3 0.09 -0.09 0.12 -0.04 3.93 4.00 1or6A1 ILE 152 H -0.00 0.84 -0.04 -0.55 8.25 8.49 1or6A1 ILE 152 HA 0.02 0.08 0.87 -0.75 4.18 4.40 1or6A1 ILE 152 HB -0.11 0.03 -0.02 -0.04 1.89 1.74 1or6A1 ILE 152 HG12 -1.21 0.03 -0.15 -0.04 1.49 0.12 1or6A1 ILE 152 HG13 -0.32 0.01 -0.25 -0.04 1.21 0.61 1or6A1 ILE 152 HG23 -0.13 -0.02 -0.27 -0.04 0.93 0.47 1or6A1 ILE 152 HD13 -0.66 -0.02 -0.07 -0.04 0.88 0.09 1or6A1 THR 153 H 0.05 0.17 -0.02 -0.55 8.28 7.93 1or6A1 THR 153 HA 0.02 0.23 0.42 -0.75 4.39 4.31 1or6A1 THR 153 HB 0.02 -0.04 -0.05 -0.04 4.32 4.22 1or6A1 THR 153 HG23 0.02 0.03 -0.06 -0.04 1.22 1.18 1or6A1 ASN 154 H 0.05 0.08 -0.05 -0.55 8.53 8.06 1or6A1 ASN 154 HA 0.03 0.08 0.49 -0.75 4.76 4.60 1or6A1 ASN 154 HB2 0.05 0.18 0.15 -0.04 2.88 3.22 1or6A1 ASN 154 HB3 0.07 -0.11 0.16 -0.04 2.79 2.86 1or6A1 ASN 154 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 1or6A1 ASN 154 HD22 0.04 0.19 0.08 -0.04 7.74 8.00 1or6A1 GLN 155 H 0.02 0.20 0.26 -0.55 8.47 8.41 1or6A1 GLN 155 HA 0.02 0.16 0.31 -0.75 4.36 4.09 1or6A1 GLN 155 HB2 0.02 0.10 0.18 -0.04 2.15 2.41 1or6A1 GLN 155 HB3 0.01 -0.08 0.15 -0.04 2.02 2.07 1or6A1 GLN 155 HG2 0.01 -0.04 -0.28 -0.04 2.40 2.05 1or6A1 GLN 155 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1or6A1 GLN 155 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1or6A1 GLN 155 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1or6A1 GLN 156 H 0.02 0.11 -0.11 -0.55 8.47 7.94 1or6A1 GLN 156 HA 0.01 0.09 0.47 -0.75 4.36 4.18 1or6A1 GLN 156 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1or6A1 GLN 156 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 1or6A1 GLN 156 HG2 0.01 0.03 0.04 -0.04 2.40 2.43 1or6A1 GLN 156 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1or6A1 GLN 156 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 1or6A1 GLN 156 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1or6A1 GLU 157 H 0.05 0.20 -0.15 -0.55 8.60 8.16 1or6A1 GLU 157 HA 0.04 0.02 0.45 -0.75 4.29 4.05 1or6A1 GLU 157 HB2 0.12 0.15 0.09 -0.04 2.09 2.41 1or6A1 GLU 157 HB3 0.37 0.01 0.04 -0.04 1.99 2.36 1or6A1 GLU 157 HG2 0.30 0.00 0.06 -0.04 2.34 2.67 1or6A1 GLU 157 HG3 0.12 -0.01 0.04 -0.04 2.34 2.45 1or6A1 LEU 158 H 0.03 0.41 -0.41 -0.55 8.37 7.85 1or6A1 LEU 158 HA -0.03 0.05 0.39 -0.75 4.35 4.00 1or6A1 LEU 158 HB2 0.01 0.13 -0.04 -0.04 1.64 1.70 1or6A1 LEU 158 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 1or6A1 LEU 158 HG 0.03 0.05 -0.13 -0.04 1.64 1.55 1or6A1 LEU 158 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1or6A1 LEU 158 HD23 0.07 -0.04 -0.05 -0.04 0.89 0.83 1or6A1 LEU 159 H 0.00 0.39 -0.08 -0.55 8.37 8.14 1or6A1 LEU 159 HA 0.01 0.04 0.44 -0.75 4.35 4.08 1or6A1 LEU 159 HB2 -0.01 0.16 0.18 -0.04 1.64 1.93 1or6A1 LEU 159 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 1or6A1 LEU 159 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1or6A1 LEU 159 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1or6A1 LEU 159 HD23 0.01 0.05 0.00 -0.04 0.89 0.92 1or6A1 LYS 160 H -0.05 0.30 -0.31 -0.55 8.42 7.80 1or6A1 LYS 160 HA -0.13 0.01 0.36 -0.75 4.32 3.81 1or6A1 LYS 160 HB2 -0.16 0.02 0.13 -0.04 1.87 1.81 1or6A1 LYS 160 HB3 -0.29 0.20 0.18 -0.04 1.79 1.84 1or6A1 LYS 160 HG2 -0.52 -0.00 -0.11 -0.04 1.46 0.79 1or6A1 LYS 160 HG3 -0.28 -0.03 0.01 -0.04 1.46 1.12 1or6A1 LYS 160 HD2 -0.42 -0.04 0.00 -0.04 1.69 1.18 1or6A1 LYS 160 HD3 -1.94 0.03 -0.02 -0.04 1.68 -0.29 1or6A1 LYS 160 HE2 -0.41 -0.03 -0.07 -0.04 2.99 2.44 1or6A1 LYS 160 HE3 -0.47 0.02 -0.05 -0.04 2.99 2.45 1or6A1 ALA 161 H -0.07 0.52 -0.18 -0.55 8.40 8.13 1or6A1 ALA 161 HA -0.12 0.00 0.41 -0.75 4.34 3.88 1or6A1 ALA 161 HB3 -0.37 0.03 0.08 -0.04 1.41 1.12 1or6A1 ILE 162 H -0.04 0.63 -0.09 -0.55 8.25 8.20 1or6A1 ILE 162 HA 0.21 0.00 0.39 -0.75 4.18 4.02 1or6A1 ILE 162 HB 0.04 0.03 0.16 -0.04 1.89 2.08 1or6A1 ILE 162 HG12 0.26 -0.05 0.05 -0.04 1.49 1.71 1or6A1 ILE 162 HG13 0.10 0.33 0.08 -0.04 1.21 1.67 1or6A1 ILE 162 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.85 1or6A1 ILE 162 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 1or6A1 LYS 163 H -0.02 0.71 -0.19 -0.55 8.42 8.36 1or6A1 LYS 163 HA 0.01 -0.00 0.42 -0.75 4.32 3.99 1or6A1 LYS 163 HB2 -0.05 0.12 0.18 -0.04 1.87 2.09 1or6A1 LYS 163 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.68 1or6A1 LYS 163 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1or6A1 LYS 163 HG3 -0.01 0.14 0.06 -0.04 1.46 1.61 1or6A1 LYS 163 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1or6A1 LYS 163 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 1or6A1 LYS 163 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1or6A1 LYS 163 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1or6A1 ALA 164 H -0.04 0.51 -0.07 -0.55 8.40 8.25 1or6A1 ALA 164 HA -0.02 -0.01 0.40 -0.75 4.34 3.95 1or6A1 ALA 164 HB3 -0.02 0.03 0.11 -0.04 1.41 1.50 1or6A1 THR 165 H 0.10 0.53 -0.16 -0.55 8.28 8.21 1or6A1 THR 165 HA 0.03 -0.00 0.44 -0.75 4.39 4.10 1or6A1 THR 165 HB 0.44 -0.00 0.05 -0.04 4.32 4.76 1or6A1 THR 165 HG23 0.36 0.23 0.12 -0.04 1.22 1.89 1or6A1 THR 166 H 0.07 0.57 -0.10 -0.55 8.28 8.27 1or6A1 THR 166 HA 0.05 -0.03 0.36 -0.75 4.39 4.01 1or6A1 THR 166 HB 0.02 -0.07 0.03 -0.04 4.32 4.26 1or6A1 THR 166 HG23 0.05 0.05 0.05 -0.04 1.22 1.33 1or6A1 LYS 167 H 0.01 0.47 -0.39 -0.55 8.42 7.96 1or6A1 LYS 167 HA -0.01 0.03 0.48 -0.75 4.32 4.07 1or6A1 LYS 167 HB2 -0.01 0.27 0.25 -0.04 1.87 2.33 1or6A1 LYS 167 HB3 -0.02 -0.11 -0.03 -0.04 1.79 1.59 1or6A1 LYS 167 HG2 -0.01 0.10 0.05 -0.04 1.46 1.55 1or6A1 LYS 167 HG3 -0.01 0.13 0.05 -0.04 1.46 1.59 1or6A1 LYS 167 HD2 -0.02 -0.14 -0.05 -0.04 1.69 1.44 1or6A1 LYS 167 HD3 -0.02 -0.01 -0.17 -0.04 1.68 1.45 1or6A1 LYS 167 HE2 -0.01 0.12 0.03 -0.04 2.99 3.09 1or6A1 LYS 167 HE3 -0.02 -0.10 -0.07 -0.04 2.99 2.76 1or6A1 ILE 168 H -0.03 0.57 0.10 -0.55 8.25 8.34 1or6A1 ILE 168 HA -0.02 -0.02 0.40 -0.75 4.18 3.79 1or6A1 ILE 168 HB -0.12 0.03 0.13 -0.04 1.89 1.88 1or6A1 ILE 168 HG12 -0.23 0.22 0.06 -0.04 1.49 1.50 1or6A1 ILE 168 HG13 -0.03 -0.09 -0.01 -0.04 1.21 1.04 1or6A1 ILE 168 HG23 -0.21 0.03 0.04 -0.04 0.93 0.76 1or6A1 ILE 168 HD13 -0.07 -0.03 0.05 -0.04 0.88 0.78 1or6A1 LEU 169 H 0.00 0.70 -0.22 -0.55 8.37 8.31 1or6A1 LEU 169 HA 0.09 -0.00 0.43 -0.75 4.35 4.11 1or6A1 LEU 169 HB2 0.05 0.13 0.10 -0.04 1.64 1.88 1or6A1 LEU 169 HB3 0.09 -0.08 0.01 -0.04 1.64 1.62 1or6A1 LEU 169 HG 0.07 0.11 0.03 -0.04 1.64 1.81 1or6A1 LEU 169 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 1or6A1 LEU 169 HD23 0.38 -0.02 -0.01 -0.04 0.89 1.20 1or6A1 ASN 170 H -0.03 0.50 -0.28 -0.55 8.53 8.18 1or6A1 ASN 170 HA -0.12 0.01 0.50 -0.75 4.76 4.39 1or6A1 ASN 170 HB2 -0.03 0.18 0.19 -0.04 2.88 3.18 1or6A1 ASN 170 HB3 -0.03 0.09 0.15 -0.04 2.79 2.96 1or6A1 ASN 170 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.91 1or6A1 ASN 170 HD22 -0.06 -0.00 0.04 -0.04 7.74 7.68 1or6A1 LEU 171 H -0.02 0.55 -0.09 -0.55 8.37 8.27 1or6A1 LEU 171 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 1or6A1 LEU 171 HB2 0.02 0.06 0.08 -0.04 1.64 1.77 1or6A1 LEU 171 HB3 0.06 0.22 0.11 -0.04 1.64 1.99 1or6A1 LEU 171 HG 0.11 -0.04 -0.11 -0.04 1.64 1.56 1or6A1 LEU 171 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1or6A1 LEU 171 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.91 1or6A1 GLU 172 H -0.00 0.42 -0.33 -0.55 8.60 8.14 1or6A1 GLU 172 HA 0.10 -0.00 0.42 -0.75 4.29 4.05 1or6A1 GLU 172 HB2 0.06 0.14 0.19 -0.04 2.09 2.44 1or6A1 GLU 172 HB3 0.30 -0.03 -0.05 -0.04 1.99 2.18 1or6A1 GLU 172 HG2 0.16 0.06 0.01 -0.04 2.34 2.53 1or6A1 GLU 172 HG3 0.35 -0.02 -0.01 -0.04 2.34 2.62 1or6A1 GLN 173 H -0.25 0.47 -0.19 -0.55 8.47 7.95 1or6A1 GLN 173 HA 0.05 -0.01 0.37 -0.75 4.36 4.02 1or6A1 GLN 173 HB2 -0.17 0.19 0.15 -0.04 2.15 2.28 1or6A1 GLN 173 HB3 -0.09 -0.06 0.02 -0.04 2.02 1.84 1or6A1 GLN 173 HG2 -0.47 -0.08 0.01 -0.04 2.40 1.82 1or6A1 GLN 173 HG3 -1.10 0.11 0.10 -0.04 2.39 1.46 1or6A1 GLN 173 HE21 -0.16 -0.06 -0.05 -0.04 6.97 6.66 1or6A1 GLN 173 HE22 -0.32 0.27 -0.08 -0.04 7.69 7.52 1or6A1 GLN 174 H -0.05 0.45 -0.27 -0.55 8.47 8.06 1or6A1 GLN 174 HA -0.03 0.04 0.37 -0.75 4.36 4.00 1or6A1 GLN 174 HB2 -0.01 0.07 0.15 -0.04 2.15 2.31 1or6A1 GLN 174 HB3 -0.02 -0.08 -0.07 -0.04 2.02 1.81 1or6A1 GLN 174 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.26 1or6A1 GLN 174 HG3 -0.03 0.22 -0.08 -0.04 2.39 2.45 1or6A1 GLN 174 HE21 -0.01 0.03 -0.13 -0.04 6.97 6.82 1or6A1 GLN 174 HE22 -0.02 0.00 -0.31 -0.04 7.69 7.32 1or6A1 LEU 175 H -0.00 0.63 -0.14 -0.55 8.37 8.31 1or6A1 LEU 175 HA -0.04 0.01 0.47 -0.75 4.35 4.04 1or6A1 LEU 175 HB2 -0.01 0.12 0.13 -0.04 1.64 1.84 1or6A1 LEU 175 HB3 -0.06 -0.10 0.02 -0.04 1.64 1.45 1or6A1 LEU 175 HG 0.01 0.27 0.08 -0.04 1.64 1.97 1or6A1 LEU 175 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1or6A1 LEU 175 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 1or6A1 VAL 176 H 0.01 0.55 -0.12 -0.55 8.24 8.13 1or6A1 VAL 176 HA -0.07 0.05 0.35 -0.75 4.13 3.69 1or6A1 VAL 176 HB 0.10 0.09 0.08 -0.04 2.12 2.34 1or6A1 VAL 176 HG13 -0.09 0.03 -0.10 -0.04 0.97 0.76 1or6A1 VAL 176 HG23 -0.45 -0.02 -0.04 -0.04 0.95 0.41 1or6A1 LEU 177 H -0.04 0.36 -0.38 -0.55 8.37 7.76 1or6A1 LEU 177 HA -0.07 0.22 0.94 -0.75 4.35 4.68 1or6A1 LEU 177 HB2 -0.04 -0.05 0.18 -0.04 1.64 1.69 1or6A1 LEU 177 HB3 -0.06 -0.05 -0.04 -0.04 1.64 1.45 1or6A1 LEU 177 HG -0.02 0.54 0.11 -0.04 1.64 2.23 1or6A1 LEU 177 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.65 1or6A1 LEU 177 HD23 0.00 -0.05 -0.01 -0.04 0.89 0.79 1or6A1 GLU 178 H -0.05 0.27 -0.52 -0.55 8.60 7.76 1or6A1 GLU 178 HA -0.03 0.07 0.18 -0.75 4.29 3.75 1or6A1 GLU 178 HB2 -0.05 0.10 0.14 -0.04 2.09 2.23 1or6A1 GLU 178 HB3 -0.05 0.03 0.04 -0.04 1.99 1.96 1or6A1 GLU 178 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1or6A1 GLU 178 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.26