============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 3 0.840 -4.305 20.918 37.017 -99.200 -91.000 PHE 4 1.000 1.519 12.316 34.952 -99.200 -91.000 TRP 9 1.040 13.921 15.440 28.611 -99.200 -91.000 TRP6 9 1.020 15.619 14.841 30.198 -99.200 -91.000 PHE 25 1.000 13.888 20.029 33.522 -99.200 -91.000 PHE 30 1.000 8.144 19.680 41.497 -99.200 -91.000 PHE 40 1.000 7.381 9.540 31.075 -99.200 -91.000 HIS 45 0.900 20.666 9.910 27.200 -99.200 -91.000 TYR 46 0.840 14.909 5.489 34.899 -99.200 -91.000 HIS 48 0.900 23.997 11.635 33.302 -99.200 -91.000 PHE 57 1.000 12.037 17.825 38.819 -99.200 -91.000 PHE 67 1.000 6.430 -10.050 22.330 -99.200 -91.000 TYR 72 0.840 9.703 -12.131 23.965 -99.200 -91.000 TYR 88 0.840 4.415 8.104 36.642 -99.200 -91.000 HIS 93 0.900 4.817 10.182 21.112 -99.200 -91.000 PHE 94 1.000 2.987 11.895 16.673 -99.200 -91.000 TYR 99 0.840 8.544 8.104 12.568 -99.200 -91.000 PHE 100 1.000 10.130 2.729 15.534 -99.200 -91.000 HIS 101 0.900 4.764 0.052 10.174 -99.200 -91.000 PHE 125 1.000 -6.633 8.535 24.057 -99.200 -91.000 PHE 148 1.000 -6.301 2.749 26.490 -99.200 -91.000 PHE 155 1.000 -10.534 3.887 35.933 -99.200 -91.000 TYR 162 0.840 -6.973 14.957 21.261 -99.200 -91.000 TRP 166 1.040 -6.802 17.434 15.334 -99.200 -91.000 TRP6 166 1.020 -7.099 19.780 15.430 -99.200 -91.000 HIS 183 0.900 -7.516 17.002 27.254 -99.200 -91.000 TYR 206 0.840 -2.919 20.027 23.638 -99.200 -91.000 PHE 227 1.000 0.517 21.620 30.282 -99.200 -91.000 PHE 238 1.000 8.994 20.377 31.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o5xA1 ARG 3 HA 0.04 -0.11 0.23 -0.75 4.34 3.74 1o5xA1 ARG 3 HB2 0.07 -0.06 -0.04 -0.04 1.90 1.83 1o5xA1 ARG 3 HB3 0.10 0.03 -0.15 -0.04 1.80 1.74 1o5xA1 ARG 3 HG2 0.06 0.06 0.01 -0.04 1.67 1.77 1o5xA1 ARG 3 HG3 0.05 -0.04 0.07 -0.04 1.67 1.71 1o5xA1 ARG 3 HD2 0.09 -0.07 -0.33 -0.04 3.22 2.87 1o5xA1 ARG 3 HD3 0.07 0.10 -0.38 -0.04 3.22 2.97 1o5xA1 LYS 4 H 0.06 0.06 0.10 -0.55 8.42 8.09 1o5xA1 LYS 4 HA -0.03 0.11 0.71 -0.75 4.32 4.35 1o5xA1 LYS 4 HB2 0.05 -0.05 0.10 -0.04 1.87 1.93 1o5xA1 LYS 4 HB3 0.12 -0.05 0.13 -0.04 1.79 1.94 1o5xA1 LYS 4 HG2 0.10 0.05 -0.15 -0.04 1.46 1.42 1o5xA1 LYS 4 HG3 0.04 0.26 -0.20 -0.04 1.46 1.51 1o5xA1 LYS 4 HD2 0.06 -0.02 -0.10 -0.04 1.69 1.59 1o5xA1 LYS 4 HD3 0.11 -0.06 -0.12 -0.04 1.68 1.58 1o5xA1 LYS 4 HE2 0.06 -0.13 -0.63 -0.04 2.99 2.26 1o5xA1 LYS 4 HE3 0.04 -0.02 -0.92 -0.04 2.99 2.05 1o5xA1 TYR 5 H -0.01 0.15 0.28 -0.55 8.29 8.16 1o5xA1 TYR 5 HA 0.03 0.32 0.66 -0.75 4.56 4.81 1o5xA1 TYR 5 HB2 -0.03 0.02 0.20 -0.04 3.06 3.22 1o5xA1 TYR 5 HB3 -0.07 -0.14 0.06 -0.04 2.98 2.79 1o5xA1 TYR 5 HD2 -0.03 0.09 0.04 -0.04 7.15 7.22 1o5xA1 TYR 5 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 1o5xA1 PHE 6 H 0.10 0.37 0.34 -0.55 8.34 8.61 1o5xA1 PHE 6 HA 0.00 0.26 0.92 -0.75 4.62 5.04 1o5xA1 PHE 6 HB2 0.05 0.19 -0.31 -0.04 3.15 3.05 1o5xA1 PHE 6 HB3 0.01 -0.10 -0.01 -0.04 3.06 2.93 1o5xA1 PHE 6 HD2 0.04 0.02 -0.31 -0.04 7.28 6.99 1o5xA1 PHE 6 HE2 0.05 -0.03 -0.24 -0.04 7.38 7.12 1o5xA1 PHE 6 HZ -0.48 -0.05 -0.28 -0.04 7.32 6.48 1o5xA1 VAL 7 H -0.21 0.82 0.33 -0.55 8.24 8.63 1o5xA1 VAL 7 HA 0.13 0.03 0.99 -0.75 4.13 4.54 1o5xA1 VAL 7 HB -0.13 0.03 0.14 -0.04 2.12 2.12 1o5xA1 VAL 7 HG13 0.10 -0.04 -0.22 -0.04 0.97 0.77 1o5xA1 VAL 7 HG23 -0.08 0.02 -0.14 -0.04 0.95 0.70 1o5xA1 ALA 8 H 0.29 0.61 0.33 -0.55 8.40 9.09 1o5xA1 ALA 8 HA 0.10 0.32 1.03 -0.75 4.34 5.04 1o5xA1 ALA 8 HB3 0.38 -0.01 -0.10 -0.04 1.41 1.65 1o5xA1 ALA 9 H 0.05 0.81 0.36 -0.55 8.40 9.07 1o5xA1 ALA 9 HA -0.11 0.13 0.84 -0.75 4.34 4.44 1o5xA1 ALA 9 HB3 -0.46 0.00 0.09 -0.04 1.41 1.00 1o5xA1 ASN 10 H 0.06 0.64 0.16 -0.55 8.53 8.85 1o5xA1 ASN 10 HA 0.06 0.15 0.90 -0.75 4.76 5.12 1o5xA1 ASN 10 HB2 -0.03 0.01 -0.06 -0.04 2.88 2.76 1o5xA1 ASN 10 HB3 0.05 0.04 0.02 -0.04 2.79 2.86 1o5xA1 ASN 10 HD21 -0.46 -0.06 -0.05 -0.04 7.03 6.41 1o5xA1 ASN 10 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.59 1o5xA1 TRP 11 H 0.13 0.50 0.03 -0.55 7.97 8.08 1o5xA1 TRP 11 HA -0.02 0.07 0.35 -0.75 4.62 4.26 1o5xA1 TRP 11 HB2 0.05 0.13 0.11 -0.04 3.23 3.47 1o5xA1 TRP 11 HB3 0.02 0.02 0.04 -0.04 3.23 3.27 1o5xA1 TRP 11 HD1 -0.07 -0.04 -0.45 -0.04 7.22 6.62 1o5xA1 TRP 11 HE1 -0.04 0.33 -0.05 -0.04 10.20 10.39 1o5xA1 TRP 11 HE3 0.03 -0.10 0.03 -0.04 7.59 7.51 1o5xA1 TRP 11 HZ2 -0.32 0.05 -0.09 -0.04 7.44 7.04 1o5xA1 TRP 11 HZ3 -0.09 -0.03 -0.02 -0.04 7.13 6.96 1o5xA1 TRP 11 HH2 -0.23 0.04 -0.03 -0.04 7.19 6.93 1o5xA1 LYS 12 H 0.12 0.03 -0.41 -0.55 8.42 7.60 1o5xA1 LYS 12 HA -0.01 -0.01 0.18 -0.75 4.32 3.73 1o5xA1 LYS 12 HB2 0.03 0.14 -0.11 -0.04 1.87 1.89 1o5xA1 LYS 12 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1o5xA1 LYS 12 HG2 -0.14 -0.04 -0.07 -0.04 1.46 1.17 1o5xA1 LYS 12 HG3 0.02 0.24 -0.29 -0.04 1.46 1.39 1o5xA1 LYS 12 HD2 0.02 0.00 -0.08 -0.04 1.69 1.59 1o5xA1 LYS 12 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 1o5xA1 LYS 12 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1o5xA1 LYS 12 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 1o5xA1 CYS 13 H 0.01 0.12 0.07 -0.55 8.50 8.15 1o5xA1 CYS 13 HA 0.04 0.10 0.71 -0.75 4.58 4.68 1o5xA1 CYS 13 HB2 -0.00 -0.04 0.04 -0.04 2.97 2.93 1o5xA1 CYS 13 HB3 -0.00 0.01 0.22 -0.04 2.97 3.15 1o5xA1 ASN 14 H 0.11 0.46 -0.09 -0.55 8.53 8.46 1o5xA1 ASN 14 HA 0.00 0.12 0.89 -0.75 4.76 5.02 1o5xA1 ASN 14 HB2 -0.03 0.24 -0.05 -0.04 2.88 3.01 1o5xA1 ASN 14 HB3 -0.10 -0.08 -0.06 -0.04 2.79 2.51 1o5xA1 ASN 14 HD21 0.01 -0.12 -0.15 -0.04 7.03 6.73 1o5xA1 ASN 14 HD22 0.04 0.61 -0.11 -0.04 7.74 8.24 1o5xA1 GLY 15 H -0.04 0.13 0.09 -0.55 8.43 8.07 1o5xA1 GLY 15 HA2 -0.23 -0.03 0.33 -0.51 4.01 3.57 1o5xA1 GLY 15 HA3 -0.17 0.23 0.80 -0.51 4.01 4.36 1o5xA1 THR 16 H -0.19 0.11 0.21 -0.55 8.28 7.86 1o5xA1 THR 16 HA -0.04 0.30 0.70 -0.75 4.39 4.60 1o5xA1 THR 16 HB -0.06 -0.01 0.20 -0.04 4.32 4.40 1o5xA1 THR 16 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.17 1o5xA1 LEU 17 H -0.11 0.24 0.14 -0.55 8.37 8.09 1o5xA1 LEU 17 HA -0.25 0.14 0.43 -0.75 4.35 3.91 1o5xA1 LEU 17 HB2 -0.14 -0.03 0.15 -0.04 1.64 1.58 1o5xA1 LEU 17 HB3 -0.34 0.09 0.05 -0.04 1.64 1.40 1o5xA1 LEU 17 HG -0.12 -0.03 0.09 -0.04 1.64 1.54 1o5xA1 LEU 17 HD13 -0.18 0.03 0.03 -0.04 0.93 0.76 1o5xA1 LEU 17 HD23 -0.55 0.02 -0.01 -0.04 0.89 0.31 1o5xA1 GLU 18 H -0.08 0.07 -0.13 -0.55 8.60 7.92 1o5xA1 GLU 18 HA -0.02 0.15 0.43 -0.75 4.29 4.10 1o5xA1 GLU 18 HB2 -0.04 0.05 0.09 -0.04 2.09 2.15 1o5xA1 GLU 18 HB3 -0.06 -0.06 0.09 -0.04 1.99 1.92 1o5xA1 GLU 18 HG2 -0.06 0.00 -0.17 -0.04 2.34 2.07 1o5xA1 GLU 18 HG3 -0.04 0.04 0.03 -0.04 2.34 2.33 1o5xA1 SER 19 H -0.12 -0.01 -0.18 -0.55 8.46 7.60 1o5xA1 SER 19 HA -0.14 0.11 0.41 -0.75 4.49 4.12 1o5xA1 SER 19 HB2 -0.20 0.11 0.11 -0.04 3.95 3.92 1o5xA1 SER 19 HB3 -0.14 -0.02 0.13 -0.04 3.93 3.86 1o5xA1 ILE 20 H -0.18 0.49 -0.19 -0.55 8.25 7.83 1o5xA1 ILE 20 HA -0.40 0.04 0.45 -0.75 4.18 3.52 1o5xA1 ILE 20 HB 0.01 0.08 0.11 -0.04 1.89 2.05 1o5xA1 ILE 20 HG12 -0.59 0.03 0.02 -0.04 1.49 0.91 1o5xA1 ILE 20 HG13 -0.40 -0.12 0.08 -0.04 1.21 0.73 1o5xA1 ILE 20 HG23 0.02 0.02 -0.14 -0.04 0.93 0.79 1o5xA1 ILE 20 HD13 -0.34 0.00 -0.07 -0.04 0.88 0.43 1o5xA1 LYS 21 H -0.01 0.46 -0.12 -0.55 8.42 8.20 1o5xA1 LYS 21 HA -0.14 0.08 0.49 -0.75 4.32 4.00 1o5xA1 LYS 21 HB2 0.04 0.00 0.14 -0.04 1.87 2.01 1o5xA1 LYS 21 HB3 -0.02 0.00 0.19 -0.04 1.79 1.92 1o5xA1 LYS 21 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.20 1o5xA1 LYS 21 HG3 -0.05 0.03 0.04 -0.04 1.46 1.45 1o5xA1 LYS 21 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1o5xA1 LYS 21 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 1o5xA1 LYS 21 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1o5xA1 LYS 21 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1o5xA1 SER 22 H -0.11 0.43 -0.17 -0.55 8.46 8.07 1o5xA1 SER 22 HA -0.07 0.06 0.42 -0.75 4.49 4.14 1o5xA1 SER 22 HB2 -0.12 0.00 0.14 -0.04 3.95 3.93 1o5xA1 SER 22 HB3 -0.08 0.00 0.05 -0.04 3.93 3.87 1o5xA1 LEU 23 H -0.24 0.48 -0.12 -0.55 8.37 7.95 1o5xA1 LEU 23 HA -0.26 -0.02 0.33 -0.75 4.35 3.64 1o5xA1 LEU 23 HB2 -0.40 0.05 0.09 -0.04 1.64 1.35 1o5xA1 LEU 23 HB3 -0.50 0.02 0.12 -0.04 1.64 1.25 1o5xA1 LEU 23 HG -1.23 0.02 -0.22 -0.04 1.64 0.16 1o5xA1 LEU 23 HD13 -0.14 0.01 -0.32 -0.04 0.93 0.44 1o5xA1 LEU 23 HD23 -0.66 0.05 -0.07 -0.04 0.89 0.17 1o5xA1 THR 24 H -0.24 0.67 -0.04 -0.55 8.28 8.12 1o5xA1 THR 24 HA -0.32 0.01 0.43 -0.75 4.39 3.75 1o5xA1 THR 24 HB -0.11 0.06 -0.12 -0.04 4.32 4.12 1o5xA1 THR 24 HG23 -0.03 0.00 0.03 -0.04 1.22 1.19 1o5xA1 ASN 25 H -0.11 0.43 -0.29 -0.55 8.53 8.02 1o5xA1 ASN 25 HA 0.00 0.07 0.54 -0.75 4.76 4.61 1o5xA1 ASN 25 HB2 -0.04 0.07 0.15 -0.04 2.88 3.02 1o5xA1 ASN 25 HB3 -0.04 0.09 0.16 -0.04 2.79 2.96 1o5xA1 ASN 25 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 1o5xA1 ASN 25 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.63 1o5xA1 SER 26 H -0.04 0.44 -0.17 -0.55 8.46 8.14 1o5xA1 SER 26 HA 0.09 0.02 0.49 -0.75 4.49 4.33 1o5xA1 SER 26 HB2 0.09 0.00 0.15 -0.04 3.95 4.15 1o5xA1 SER 26 HB3 0.13 0.00 0.10 -0.04 3.93 4.12 1o5xA1 PHE 27 H 0.12 0.44 -0.19 -0.55 8.34 8.17 1o5xA1 PHE 27 HA 0.16 -0.03 0.42 -0.75 4.62 4.41 1o5xA1 PHE 27 HB2 -0.21 0.10 0.18 -0.04 3.15 3.18 1o5xA1 PHE 27 HB3 -0.55 -0.00 -0.01 -0.04 3.06 2.45 1o5xA1 PHE 27 HD2 -0.12 -0.03 -0.09 -0.04 7.28 7.00 1o5xA1 PHE 27 HE2 0.17 -0.03 -0.09 -0.04 7.38 7.40 1o5xA1 PHE 27 HZ 0.13 0.23 -0.05 -0.04 7.32 7.59 1o5xA1 ASN 28 H 0.18 0.60 -0.08 -0.55 8.53 8.67 1o5xA1 ASN 28 HA 0.46 -0.00 0.40 -0.75 4.76 4.87 1o5xA1 ASN 28 HB2 0.10 0.12 0.19 -0.04 2.88 3.25 1o5xA1 ASN 28 HB3 0.12 -0.07 0.07 -0.04 2.79 2.87 1o5xA1 ASN 28 HD21 0.03 0.52 0.29 -0.04 7.03 7.83 1o5xA1 ASN 28 HD22 0.04 -0.09 0.07 -0.04 7.74 7.72 1o5xA1 ASN 29 H 0.17 0.30 -0.55 -0.55 8.53 7.91 1o5xA1 ASN 29 HA 0.09 0.02 0.47 -0.75 4.76 4.58 1o5xA1 ASN 29 HB2 0.12 0.22 0.12 -0.04 2.88 3.30 1o5xA1 ASN 29 HB3 0.08 -0.11 0.06 -0.04 2.79 2.78 1o5xA1 ASN 29 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.93 1o5xA1 ASN 29 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 1o5xA1 LEU 30 H 0.26 0.55 -0.37 -0.55 8.37 8.26 1o5xA1 LEU 30 HA 0.12 -0.02 0.54 -0.75 4.35 4.24 1o5xA1 LEU 30 HB2 0.15 -0.10 0.07 -0.04 1.64 1.72 1o5xA1 LEU 30 HB3 0.32 0.15 0.12 -0.04 1.64 2.20 1o5xA1 LEU 30 HG 0.25 0.03 -0.57 -0.04 1.64 1.31 1o5xA1 LEU 30 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.88 1o5xA1 LEU 30 HD23 -0.07 -0.03 -0.09 -0.04 0.89 0.65 1o5xA1 ASP 31 H 0.08 0.10 0.19 -0.55 8.40 8.22 1o5xA1 ASP 31 HA -0.01 0.15 0.76 -0.75 4.63 4.77 1o5xA1 ASP 31 HB2 0.02 0.03 0.11 -0.04 2.71 2.84 1o5xA1 ASP 31 HB3 0.03 -0.06 0.17 -0.04 2.70 2.81 1o5xA1 PHE 32 H -0.28 0.36 0.22 -0.55 8.34 8.09 1o5xA1 PHE 32 HA -0.05 0.10 0.47 -0.75 4.62 4.39 1o5xA1 PHE 32 HB2 -0.08 -0.03 0.01 -0.04 3.15 3.01 1o5xA1 PHE 32 HB3 -0.08 0.05 -0.24 -0.04 3.06 2.76 1o5xA1 PHE 32 HD2 -0.14 0.03 -0.38 -0.04 7.28 6.75 1o5xA1 PHE 32 HE2 -0.71 0.09 -0.11 -0.04 7.38 6.61 1o5xA1 PHE 32 HZ -0.99 0.07 -0.35 -0.04 7.32 6.00 1o5xA1 ASP 33 H 0.13 0.19 0.08 -0.55 8.40 8.26 1o5xA1 ASP 33 HA -0.16 0.21 0.82 -0.75 4.63 4.75 1o5xA1 ASP 33 HB2 -0.03 0.03 0.01 -0.04 2.71 2.69 1o5xA1 ASP 33 HB3 0.02 0.02 0.20 -0.04 2.70 2.90 1o5xA1 PRO 34 HA 0.14 0.42 0.53 -0.51 4.44 5.02 1o5xA1 PRO 34 HB2 -0.03 0.04 0.12 -0.04 2.28 2.38 1o5xA1 PRO 34 HB3 -0.10 0.26 0.27 -0.04 2.02 2.40 1o5xA1 PRO 34 HG2 -0.10 -0.01 0.05 -0.04 2.03 1.93 1o5xA1 PRO 34 HG3 -0.21 -0.01 0.12 -0.04 2.03 1.89 1o5xA1 PRO 34 HD2 -0.18 0.02 0.30 -0.04 3.68 3.78 1o5xA1 PRO 34 HD3 -0.49 0.29 0.26 -0.04 3.65 3.67 1o5xA1 SER 35 H -0.02 -0.00 -0.43 -0.55 8.46 7.46 1o5xA1 SER 35 HA 0.01 0.18 0.62 -0.75 4.49 4.55 1o5xA1 SER 35 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1o5xA1 SER 35 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.88 1o5xA1 LYS 36 H 0.03 0.39 -0.21 -0.55 8.42 8.08 1o5xA1 LYS 36 HA 0.01 0.17 0.86 -0.75 4.32 4.61 1o5xA1 LYS 36 HB2 0.03 0.07 0.09 -0.04 1.87 2.02 1o5xA1 LYS 36 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 1o5xA1 LYS 36 HG2 0.00 -0.12 -0.05 -0.04 1.46 1.24 1o5xA1 LYS 36 HG3 0.00 -0.05 0.02 -0.04 1.46 1.40 1o5xA1 LYS 36 HD2 -0.01 0.04 0.03 -0.04 1.69 1.70 1o5xA1 LYS 36 HD3 -0.00 0.10 -0.18 -0.04 1.68 1.56 1o5xA1 LYS 36 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1o5xA1 LYS 36 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1o5xA1 LEU 37 H 0.07 0.24 0.03 -0.55 8.37 8.16 1o5xA1 LEU 37 HA 0.05 0.21 0.74 -0.75 4.35 4.59 1o5xA1 LEU 37 HB2 0.03 0.02 -0.21 -0.04 1.64 1.44 1o5xA1 LEU 37 HB3 0.09 -0.08 -0.04 -0.04 1.64 1.56 1o5xA1 LEU 37 HG -0.15 -0.02 -0.51 -0.04 1.64 0.92 1o5xA1 LEU 37 HD13 0.03 0.09 -0.16 -0.04 0.93 0.85 1o5xA1 LEU 37 HD23 -0.21 -0.03 -0.25 -0.04 0.89 0.35 1o5xA1 ASP 38 H 0.03 0.70 0.23 -0.55 8.40 8.81 1o5xA1 ASP 38 HA -0.04 0.16 0.88 -0.75 4.63 4.87 1o5xA1 ASP 38 HB2 -0.15 0.02 0.16 -0.04 2.71 2.70 1o5xA1 ASP 38 HB3 -0.44 -0.08 -0.07 -0.04 2.70 2.07 1o5xA1 VAL 39 H -0.11 0.34 0.21 -0.55 8.24 8.13 1o5xA1 VAL 39 HA -0.24 0.32 0.95 -0.75 4.13 4.41 1o5xA1 VAL 39 HB -0.23 0.04 0.11 -0.04 2.12 2.00 1o5xA1 VAL 39 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1o5xA1 VAL 39 HG23 -0.73 0.01 -0.29 -0.04 0.95 -0.11 1o5xA1 VAL 40 H -0.20 0.55 0.30 -0.55 8.24 8.34 1o5xA1 VAL 40 HA -0.23 0.38 0.84 -0.75 4.13 4.37 1o5xA1 VAL 40 HB -0.32 -0.11 -0.15 -0.04 2.12 1.50 1o5xA1 VAL 40 HG13 -0.83 -0.01 -0.47 -0.04 0.97 -0.38 1o5xA1 VAL 40 HG23 -1.00 0.02 -0.37 -0.04 0.95 -0.43 1o5xA1 VAL 41 H -0.28 0.77 0.35 -0.55 8.24 8.52 1o5xA1 VAL 41 HA -0.39 0.05 0.99 -0.75 4.13 4.03 1o5xA1 VAL 41 HB -0.36 0.10 0.12 -0.04 2.12 1.93 1o5xA1 VAL 41 HG13 -1.28 -0.02 -0.12 -0.04 0.97 -0.50 1o5xA1 VAL 41 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 1o5xA1 PHE 42 H -0.31 0.60 0.23 -0.55 8.34 8.31 1o5xA1 PHE 42 HA -0.08 0.39 0.88 -0.75 4.62 5.05 1o5xA1 PHE 42 HB2 -0.12 -0.01 0.24 -0.04 3.15 3.23 1o5xA1 PHE 42 HB3 -0.03 -0.09 -0.11 -0.04 3.06 2.78 1o5xA1 PHE 42 HD2 -0.02 0.02 -0.55 -0.04 7.28 6.70 1o5xA1 PHE 42 HE2 0.08 0.01 -0.46 -0.04 7.38 6.97 1o5xA1 PHE 42 HZ 0.09 0.06 -0.37 -0.04 7.32 7.06 1o5xA1 PRO 43 HA 0.40 0.05 0.61 -0.51 4.44 4.99 1o5xA1 PRO 43 HB2 0.35 -0.02 -0.10 -0.04 2.28 2.46 1o5xA1 PRO 43 HB3 0.16 0.02 0.01 -0.04 2.02 2.17 1o5xA1 PRO 43 HG2 0.22 0.00 -0.12 -0.04 2.03 2.09 1o5xA1 PRO 43 HG3 -0.08 0.06 -0.03 -0.04 2.03 1.93 1o5xA1 PRO 43 HD2 0.04 0.51 0.36 -0.04 3.68 4.55 1o5xA1 PRO 43 HD3 -0.33 0.15 -0.16 -0.04 3.65 3.27 1o5xA1 VAL 44 H 0.37 0.16 0.13 -0.55 8.24 8.36 1o5xA1 VAL 44 HA 0.09 0.06 0.56 -0.75 4.13 4.08 1o5xA1 VAL 44 HB -0.09 -0.06 0.06 -0.04 2.12 1.99 1o5xA1 VAL 44 HG13 -0.12 -0.06 -0.04 -0.04 0.97 0.71 1o5xA1 VAL 44 HG23 0.11 0.05 0.10 -0.04 0.95 1.16 1o5xA1 SER 45 H 0.02 0.14 0.17 -0.55 8.46 8.25 1o5xA1 SER 45 HA 0.09 0.15 0.35 -0.75 4.49 4.33 1o5xA1 SER 45 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 1o5xA1 SER 45 HB3 0.01 0.03 0.16 -0.04 3.93 4.08 1o5xA1 VAL 46 H -0.06 0.08 -0.17 -0.55 8.24 7.54 1o5xA1 VAL 46 HA 0.03 0.14 0.37 -0.75 4.13 3.92 1o5xA1 VAL 46 HB -0.03 0.04 0.10 -0.04 2.12 2.19 1o5xA1 VAL 46 HG13 -0.03 0.01 0.00 -0.04 0.97 0.91 1o5xA1 VAL 46 HG23 -0.23 -0.01 -0.11 -0.04 0.95 0.56 1o5xA1 HIS 47 H 0.07 0.37 -0.54 -0.55 8.41 7.77 1o5xA1 HIS 47 HA 0.10 0.12 0.83 -0.75 4.63 4.93 1o5xA1 HIS 47 HB2 0.18 0.12 0.01 -0.04 3.26 3.54 1o5xA1 HIS 47 HB3 0.21 -0.03 0.07 -0.04 3.20 3.42 1o5xA1 HIS 47 HD2 0.01 0.08 -0.17 -0.04 6.97 6.84 1o5xA1 HIS 47 HE1 0.00 0.18 -0.26 -0.04 7.75 7.63 1o5xA1 TYR 48 H 0.26 0.49 -0.19 -0.55 8.29 8.30 1o5xA1 TYR 48 HA 0.09 0.07 0.27 -0.75 4.56 4.23 1o5xA1 TYR 48 HB2 0.06 0.02 0.05 -0.04 3.06 3.15 1o5xA1 TYR 48 HB3 0.05 0.02 0.10 -0.04 2.98 3.12 1o5xA1 TYR 48 HD2 0.02 0.04 -0.18 -0.04 7.15 6.99 1o5xA1 TYR 48 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 1o5xA1 ASP 49 H 0.23 0.14 -0.14 -0.55 8.40 8.08 1o5xA1 ASP 49 HA 0.12 0.15 0.49 -0.75 4.63 4.64 1o5xA1 ASP 49 HB2 0.16 0.01 0.10 -0.04 2.71 2.94 1o5xA1 ASP 49 HB3 0.12 -0.05 0.04 -0.04 2.70 2.77 1o5xA1 HIS 50 H 0.20 0.08 -0.27 -0.55 8.41 7.87 1o5xA1 HIS 50 HA 0.01 0.07 0.35 -0.75 4.63 4.30 1o5xA1 HIS 50 HB2 0.04 0.00 0.08 -0.04 3.26 3.35 1o5xA1 HIS 50 HB3 0.04 0.11 0.06 -0.04 3.20 3.38 1o5xA1 HIS 50 HD2 -0.10 -0.02 -0.06 -0.04 6.97 6.75 1o5xA1 HIS 50 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 1o5xA1 THR 51 H 0.06 0.50 -0.18 -0.55 8.28 8.12 1o5xA1 THR 51 HA -0.10 -0.01 0.41 -0.75 4.39 3.93 1o5xA1 THR 51 HB -0.16 0.11 0.13 -0.04 4.32 4.36 1o5xA1 THR 51 HG23 -0.17 -0.01 -0.09 -0.04 1.22 0.91 1o5xA1 ARG 52 H -0.30 0.64 -0.05 -0.55 8.46 8.20 1o5xA1 ARG 52 HA -0.20 0.08 0.38 -0.75 4.34 3.85 1o5xA1 ARG 52 HB2 -0.69 -0.05 0.11 -0.04 1.90 1.23 1o5xA1 ARG 52 HB3 -0.22 0.03 0.16 -0.04 1.80 1.73 1o5xA1 ARG 52 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1o5xA1 ARG 52 HG3 -0.04 0.01 -0.17 -0.04 1.67 1.43 1o5xA1 ARG 52 HD2 -0.08 -0.08 0.03 -0.04 3.22 3.05 1o5xA1 ARG 52 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 1o5xA1 LYS 53 H -0.07 0.35 -0.28 -0.55 8.42 7.87 1o5xA1 LYS 53 HA -0.02 0.06 0.41 -0.75 4.32 4.01 1o5xA1 LYS 53 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 1o5xA1 LYS 53 HB3 -0.01 -0.08 0.00 -0.04 1.79 1.66 1o5xA1 LYS 53 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1o5xA1 LYS 53 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1o5xA1 LYS 53 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 1o5xA1 LYS 53 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 1o5xA1 LYS 53 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1o5xA1 LYS 53 HE3 0.04 0.03 -0.01 -0.04 2.99 3.02 1o5xA1 LEU 54 H -0.12 0.29 -0.33 -0.55 8.37 7.66 1o5xA1 LEU 54 HA -0.07 0.04 0.56 -0.75 4.35 4.12 1o5xA1 LEU 54 HB2 -0.20 0.06 0.11 -0.04 1.64 1.58 1o5xA1 LEU 54 HB3 -0.14 -0.10 0.01 -0.04 1.64 1.36 1o5xA1 LEU 54 HG -0.28 0.06 0.00 -0.04 1.64 1.38 1o5xA1 LEU 54 HD13 -0.74 -0.05 -0.13 -0.04 0.93 -0.02 1o5xA1 LEU 54 HD23 -0.12 -0.02 0.00 -0.04 0.89 0.72 1o5xA1 LEU 55 H -0.07 0.45 -0.10 -0.55 8.37 8.11 1o5xA1 LEU 55 HA 0.03 -0.01 0.78 -0.75 4.35 4.39 1o5xA1 LEU 55 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 1o5xA1 LEU 55 HB3 0.13 0.10 -0.01 -0.04 1.64 1.82 1o5xA1 LEU 55 HG -0.10 -0.03 -0.00 -0.04 1.64 1.46 1o5xA1 LEU 55 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.62 1o5xA1 LEU 55 HD23 -0.37 -0.01 0.02 -0.04 0.89 0.48 1o5xA1 GLN 56 H 0.19 0.06 0.18 -0.55 8.47 8.36 1o5xA1 GLN 56 HA 0.06 0.09 0.55 -0.75 4.36 4.30 1o5xA1 GLN 56 HB2 0.16 0.01 0.15 -0.04 2.15 2.42 1o5xA1 GLN 56 HB3 0.02 -0.10 0.14 -0.04 2.02 2.04 1o5xA1 GLN 56 HG2 0.04 -0.00 0.09 -0.04 2.40 2.48 1o5xA1 GLN 56 HG3 0.08 0.04 0.12 -0.04 2.39 2.60 1o5xA1 GLN 56 HE21 0.04 0.03 0.03 -0.04 6.97 7.04 1o5xA1 GLN 56 HE22 0.04 -0.01 0.04 -0.04 7.69 7.72 1o5xA1 SER 57 H 0.01 0.07 0.19 -0.55 8.46 8.19 1o5xA1 SER 57 HA 0.04 0.26 0.28 -0.75 4.49 4.33 1o5xA1 SER 57 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 1o5xA1 SER 57 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1o5xA1 LYS 58 H -0.10 -0.03 -0.31 -0.55 8.42 7.43 1o5xA1 LYS 58 HA -0.19 0.03 0.48 -0.75 4.32 3.88 1o5xA1 LYS 58 HB2 -1.07 0.01 0.04 -0.04 1.87 0.81 1o5xA1 LYS 58 HB3 -0.44 -0.05 0.12 -0.04 1.79 1.38 1o5xA1 LYS 58 HG2 -0.21 -0.13 -0.06 -0.04 1.46 1.02 1o5xA1 LYS 58 HG3 -0.93 0.05 -0.18 -0.04 1.46 0.36 1o5xA1 LYS 58 HD2 -1.00 0.00 0.07 -0.04 1.69 0.73 1o5xA1 LYS 58 HD3 -0.35 -0.07 0.08 -0.04 1.68 1.29 1o5xA1 LYS 58 HE2 0.08 -0.14 0.07 -0.04 2.99 2.96 1o5xA1 LYS 58 HE3 -0.00 0.08 0.04 -0.04 2.99 3.07 1o5xA1 PHE 59 H 0.11 0.36 -0.27 -0.55 8.34 7.99 1o5xA1 PHE 59 HA 0.15 0.13 0.86 -0.75 4.62 5.00 1o5xA1 PHE 59 HB2 0.05 0.13 0.06 -0.04 3.15 3.35 1o5xA1 PHE 59 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.98 1o5xA1 PHE 59 HD2 0.09 0.02 -0.06 -0.04 7.28 7.30 1o5xA1 PHE 59 HE2 0.06 -0.02 -0.18 -0.04 7.38 7.20 1o5xA1 PHE 59 HZ 0.25 0.16 -0.08 -0.04 7.32 7.61 1o5xA1 SER 60 H 0.06 0.49 0.36 -0.55 8.46 8.82 1o5xA1 SER 60 HA 0.08 0.16 0.77 -0.75 4.49 4.74 1o5xA1 SER 60 HB2 -0.08 -0.10 -0.03 -0.04 3.95 3.71 1o5xA1 SER 60 HB3 0.27 -0.05 0.09 -0.04 3.93 4.20 1o5xA1 THR 61 H 0.09 0.22 0.28 -0.55 8.28 8.32 1o5xA1 THR 61 HA -0.25 0.22 1.07 -0.75 4.39 4.67 1o5xA1 THR 61 HB -0.10 -0.01 0.12 -0.04 4.32 4.29 1o5xA1 THR 61 HG23 -0.19 0.02 -0.21 -0.04 1.22 0.80 1o5xA1 GLY 62 H -0.25 0.60 0.39 -0.55 8.43 8.63 1o5xA1 GLY 62 HA2 0.14 0.04 0.73 -0.51 4.01 4.41 1o5xA1 GLY 62 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 1o5xA1 ILE 63 H 0.26 0.56 0.35 -0.55 8.25 8.86 1o5xA1 ILE 63 HA 0.23 0.28 0.99 -0.75 4.18 4.92 1o5xA1 ILE 63 HB 0.05 -0.15 0.19 -0.04 1.89 1.94 1o5xA1 ILE 63 HG12 0.01 0.09 0.11 -0.04 1.49 1.67 1o5xA1 ILE 63 HG13 0.06 -0.01 0.04 -0.04 1.21 1.26 1o5xA1 ILE 63 HG23 -0.07 0.02 -0.08 -0.04 0.93 0.76 1o5xA1 ILE 63 HD13 -0.04 -0.01 0.05 -0.04 0.88 0.83 1o5xA1 GLN 64 H 0.10 0.16 0.16 -0.55 8.47 8.34 1o5xA1 GLN 64 HA -0.06 0.09 0.32 -0.75 4.36 3.96 1o5xA1 GLN 64 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1o5xA1 GLN 64 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.93 1o5xA1 GLN 64 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 1o5xA1 GLN 64 HG3 0.13 0.15 -0.17 -0.04 2.39 2.46 1o5xA1 GLN 64 HE21 0.16 0.44 -0.09 -0.04 6.97 7.44 1o5xA1 GLN 64 HE22 0.17 0.48 -0.18 -0.04 7.69 8.12 1o5xA1 ASN 65 H 0.02 0.30 -0.10 -0.55 8.53 8.20 1o5xA1 ASN 65 HA -0.02 0.28 0.60 -0.75 4.76 4.86 1o5xA1 ASN 65 HB2 -0.04 0.06 -0.15 -0.04 2.88 2.71 1o5xA1 ASN 65 HB3 -0.04 -0.08 -0.10 -0.04 2.79 2.54 1o5xA1 ASN 65 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 1o5xA1 ASN 65 HD22 -0.08 -0.03 -0.08 -0.04 7.74 7.51 1o5xA1 VAL 66 H -0.03 0.28 0.21 -0.55 8.24 8.16 1o5xA1 VAL 66 HA -0.02 0.13 0.57 -0.75 4.13 4.06 1o5xA1 VAL 66 HB -0.01 0.05 -0.19 -0.04 2.12 1.93 1o5xA1 VAL 66 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.74 1o5xA1 VAL 66 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.85 1o5xA1 SER 67 H -0.02 0.59 0.27 -0.55 8.46 8.76 1o5xA1 SER 67 HA -0.04 0.01 0.43 -0.75 4.49 4.14 1o5xA1 SER 67 HB2 0.02 -0.08 -0.16 -0.04 3.95 3.68 1o5xA1 SER 67 HB3 -0.01 0.10 0.01 -0.04 3.93 3.99 1o5xA1 LYS 68 H -0.22 0.10 0.17 -0.55 8.42 7.92 1o5xA1 LYS 68 HA -0.20 0.20 0.60 -0.75 4.32 4.17 1o5xA1 LYS 68 HB2 -0.36 0.00 0.09 -0.04 1.87 1.56 1o5xA1 LYS 68 HB3 -0.26 0.02 0.12 -0.04 1.79 1.63 1o5xA1 LYS 68 HG2 -0.65 -0.05 0.05 -0.04 1.46 0.77 1o5xA1 LYS 68 HG3 -1.69 0.03 -0.22 -0.04 1.46 -0.46 1o5xA1 LYS 68 HD2 -0.37 0.01 -0.00 -0.04 1.69 1.29 1o5xA1 LYS 68 HD3 -0.24 -0.04 0.05 -0.04 1.68 1.40 1o5xA1 LYS 68 HE2 -0.17 0.01 -0.01 -0.04 2.99 2.78 1o5xA1 LYS 68 HE3 -0.59 0.02 -0.04 -0.04 2.99 2.34 1o5xA1 PHE 69 H -0.16 -0.03 -0.19 -0.55 8.34 7.41 1o5xA1 PHE 69 HA -0.24 0.18 0.73 -0.75 4.62 4.54 1o5xA1 PHE 69 HB2 -0.77 -0.03 -0.05 -0.04 3.15 2.26 1o5xA1 PHE 69 HB3 -1.23 0.06 -0.03 -0.04 3.06 1.82 1o5xA1 PHE 69 HD2 -0.30 -0.01 -0.04 -0.04 7.28 6.89 1o5xA1 PHE 69 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.29 1o5xA1 PHE 69 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 1o5xA1 GLY 70 H 0.04 0.13 0.04 -0.55 8.43 8.10 1o5xA1 GLY 70 HA2 0.02 0.06 0.75 -0.51 4.01 4.34 1o5xA1 GLY 70 HA3 0.05 0.06 0.38 -0.51 4.01 3.99 1o5xA1 ASN 71 H 0.06 0.10 0.12 -0.55 8.53 8.26 1o5xA1 ASN 71 HA 0.10 0.04 0.42 -0.75 4.76 4.56 1o5xA1 ASN 71 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 1o5xA1 ASN 71 HB3 0.05 0.05 0.02 -0.04 2.79 2.86 1o5xA1 ASN 71 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 1o5xA1 ASN 71 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 1o5xA1 GLY 72 H 0.10 0.21 0.19 -0.55 8.43 8.39 1o5xA1 GLY 72 HA2 -0.01 0.04 0.19 -0.51 4.01 3.72 1o5xA1 GLY 72 HA3 0.02 0.18 0.80 -0.51 4.01 4.50 1o5xA1 SER 73 H -0.45 0.21 0.05 -0.55 8.46 7.72 1o5xA1 SER 73 HA -0.22 0.08 0.45 -0.75 4.49 4.04 1o5xA1 SER 73 HB2 -0.40 0.03 0.21 -0.04 3.95 3.74 1o5xA1 SER 73 HB3 -0.25 0.02 0.14 -0.04 3.93 3.80 1o5xA1 TYR 74 H -0.09 0.51 0.01 -0.55 8.29 8.17 1o5xA1 TYR 74 HA -0.12 0.18 0.77 -0.75 4.56 4.63 1o5xA1 TYR 74 HB2 -0.01 0.01 -0.01 -0.04 3.06 3.00 1o5xA1 TYR 74 HB3 -0.03 -0.02 0.00 -0.04 2.98 2.90 1o5xA1 TYR 74 HD2 -0.36 0.05 -0.26 -0.04 7.15 6.54 1o5xA1 TYR 74 HE2 -0.49 0.07 -0.20 -0.04 6.85 6.18 1o5xA1 THR 75 H -0.04 0.16 -0.07 -0.55 8.28 7.78 1o5xA1 THR 75 HA 0.00 -0.00 0.40 -0.75 4.39 4.04 1o5xA1 THR 75 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1o5xA1 THR 75 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.12 1o5xA1 GLY 76 H 0.01 0.12 0.20 -0.55 8.43 8.22 1o5xA1 GLY 76 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.83 1o5xA1 GLY 76 HA3 0.00 0.11 0.51 -0.51 4.01 4.12 1o5xA1 GLU 77 H 0.06 0.54 -0.13 -0.55 8.60 8.52 1o5xA1 GLU 77 HA 0.02 0.12 0.70 -0.75 4.29 4.37 1o5xA1 GLU 77 HB2 0.13 0.14 0.00 -0.04 2.09 2.32 1o5xA1 GLU 77 HB3 0.07 -0.10 -0.07 -0.04 1.99 1.86 1o5xA1 GLU 77 HG2 0.11 0.12 -0.22 -0.04 2.34 2.32 1o5xA1 GLU 77 HG3 0.19 -0.06 -0.07 -0.04 2.34 2.36 1o5xA1 VAL 78 H 0.01 0.16 0.09 -0.55 8.24 7.95 1o5xA1 VAL 78 HA 0.01 0.17 0.87 -0.75 4.13 4.42 1o5xA1 VAL 78 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 1o5xA1 VAL 78 HG13 -0.03 0.04 -0.09 -0.04 0.97 0.84 1o5xA1 VAL 78 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 1o5xA1 SER 79 H 0.02 0.14 0.06 -0.55 8.46 8.13 1o5xA1 SER 79 HA 0.00 0.21 0.58 -0.75 4.49 4.53 1o5xA1 SER 79 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 1o5xA1 SER 79 HB3 0.04 0.18 -0.22 -0.04 3.93 3.89 1o5xA1 ALA 80 H -0.01 0.30 0.14 -0.55 8.40 8.28 1o5xA1 ALA 80 HA -0.02 0.12 0.46 -0.75 4.34 4.14 1o5xA1 ALA 80 HB3 -0.02 0.06 -0.06 -0.04 1.41 1.35 1o5xA1 GLU 81 H -0.00 0.02 -0.13 -0.55 8.60 7.94 1o5xA1 GLU 81 HA -0.01 0.22 0.47 -0.75 4.29 4.23 1o5xA1 GLU 81 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1o5xA1 GLU 81 HB3 0.01 -0.14 0.05 -0.04 1.99 1.87 1o5xA1 GLU 81 HG2 0.01 0.00 -0.17 -0.04 2.34 2.14 1o5xA1 GLU 81 HG3 0.00 0.10 0.04 -0.04 2.34 2.44 1o5xA1 ILE 82 H -0.00 -0.02 -0.27 -0.55 8.25 7.40 1o5xA1 ILE 82 HA -0.01 0.09 0.49 -0.75 4.18 4.00 1o5xA1 ILE 82 HB -0.01 -0.03 0.12 -0.04 1.89 1.94 1o5xA1 ILE 82 HG12 0.00 0.08 0.03 -0.04 1.49 1.56 1o5xA1 ILE 82 HG13 0.01 -0.10 0.02 -0.04 1.21 1.10 1o5xA1 ILE 82 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1o5xA1 ILE 82 HD13 0.02 -0.02 0.05 -0.04 0.88 0.89 1o5xA1 ALA 83 H -0.03 0.47 -0.18 -0.55 8.40 8.12 1o5xA1 ALA 83 HA -0.09 -0.03 0.35 -0.75 4.34 3.81 1o5xA1 ALA 83 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 1o5xA1 LYS 84 H -0.03 0.49 -0.22 -0.55 8.42 8.11 1o5xA1 LYS 84 HA -0.03 0.15 0.37 -0.75 4.32 4.06 1o5xA1 LYS 84 HB2 -0.02 0.13 0.13 -0.04 1.87 2.07 1o5xA1 LYS 84 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.83 1o5xA1 LYS 84 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.40 1o5xA1 LYS 84 HG3 -0.01 -0.11 -0.13 -0.04 1.46 1.16 1o5xA1 LYS 84 HD2 -0.02 -0.07 0.08 -0.04 1.69 1.64 1o5xA1 LYS 84 HD3 -0.03 0.28 0.00 -0.04 1.68 1.90 1o5xA1 LYS 84 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.87 1o5xA1 LYS 84 HE3 -0.01 -0.12 0.03 -0.04 2.99 2.84 1o5xA1 ASP 85 H -0.01 0.43 -0.12 -0.55 8.40 8.15 1o5xA1 ASP 85 HA -0.00 0.05 0.49 -0.75 4.63 4.42 1o5xA1 ASP 85 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.76 1o5xA1 ASP 85 HB3 -0.01 0.06 0.17 -0.04 2.70 2.88 1o5xA1 LEU 86 H -0.03 0.37 -0.35 -0.55 8.37 7.81 1o5xA1 LEU 86 HA 0.01 0.07 0.67 -0.75 4.35 4.36 1o5xA1 LEU 86 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 1o5xA1 LEU 86 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 1o5xA1 LEU 86 HG -0.01 -0.01 -0.06 -0.04 1.64 1.53 1o5xA1 LEU 86 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.75 1o5xA1 LEU 86 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1o5xA1 ASN 87 H -0.01 0.51 -0.48 -0.55 8.53 8.01 1o5xA1 ASN 87 HA 0.00 0.10 0.27 -0.75 4.76 4.38 1o5xA1 ASN 87 HB2 0.05 0.11 -0.16 -0.04 2.88 2.83 1o5xA1 ASN 87 HB3 0.04 -0.06 0.20 -0.04 2.79 2.92 1o5xA1 ASN 87 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.92 1o5xA1 ASN 87 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 1o5xA1 ILE 88 H -0.06 0.36 -0.23 -0.55 8.25 7.77 1o5xA1 ILE 88 HA 0.07 0.02 0.54 -0.75 4.18 4.06 1o5xA1 ILE 88 HB -0.13 -0.02 0.04 -0.04 1.89 1.74 1o5xA1 ILE 88 HG12 -1.25 -0.00 -0.07 -0.04 1.49 0.13 1o5xA1 ILE 88 HG13 -0.30 0.08 -0.10 -0.04 1.21 0.85 1o5xA1 ILE 88 HG23 -0.10 -0.03 -0.10 -0.04 0.93 0.67 1o5xA1 ILE 88 HD13 -0.41 -0.06 -0.01 -0.04 0.88 0.36 1o5xA1 GLU 89 H 0.10 0.28 0.31 -0.55 8.60 8.74 1o5xA1 GLU 89 HA -0.09 0.16 0.45 -0.75 4.29 4.06 1o5xA1 GLU 89 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 1o5xA1 GLU 89 HB3 0.12 0.03 0.22 -0.04 1.99 2.32 1o5xA1 GLU 89 HG2 -0.86 -0.06 -0.12 -0.04 2.34 1.26 1o5xA1 GLU 89 HG3 -0.21 0.04 0.09 -0.04 2.34 2.22 1o5xA1 TYR 90 H 0.17 0.19 0.28 -0.55 8.29 8.38 1o5xA1 TYR 90 HA 0.13 0.44 0.97 -0.75 4.56 5.34 1o5xA1 TYR 90 HB2 0.01 -0.09 -0.22 -0.04 3.06 2.71 1o5xA1 TYR 90 HB3 0.46 -0.01 -0.22 -0.04 2.98 3.17 1o5xA1 TYR 90 HD2 0.13 0.02 -0.28 -0.04 7.15 6.98 1o5xA1 TYR 90 HE2 0.20 0.04 -0.15 -0.04 6.85 6.90 1o5xA1 VAL 91 H 0.27 0.60 0.33 -0.55 8.24 8.89 1o5xA1 VAL 91 HA 0.25 0.19 0.81 -0.75 4.13 4.62 1o5xA1 VAL 91 HB 0.04 -0.01 -0.22 -0.04 2.12 1.90 1o5xA1 VAL 91 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 1o5xA1 VAL 91 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1o5xA1 ILE 92 H 0.00 0.47 0.16 -0.55 8.25 8.33 1o5xA1 ILE 92 HA -0.11 0.31 0.96 -0.75 4.18 4.58 1o5xA1 ILE 92 HB -0.17 0.04 0.06 -0.04 1.89 1.77 1o5xA1 ILE 92 HG12 -0.79 0.05 -0.13 -0.04 1.49 0.58 1o5xA1 ILE 92 HG13 -1.08 0.07 -0.19 -0.04 1.21 -0.02 1o5xA1 ILE 92 HG23 -0.08 -0.04 -0.11 -0.04 0.93 0.65 1o5xA1 ILE 92 HD13 -0.59 -0.03 -0.10 -0.04 0.88 0.11 1o5xA1 ILE 93 H -0.07 0.81 0.31 -0.55 8.25 8.75 1o5xA1 ILE 93 HA -0.04 0.09 0.85 -0.75 4.18 4.33 1o5xA1 ILE 93 HB -0.12 0.02 -0.05 -0.04 1.89 1.71 1o5xA1 ILE 93 HG12 -0.05 0.01 -0.26 -0.04 1.49 1.15 1o5xA1 ILE 93 HG13 -0.04 -0.03 -0.70 -0.04 1.21 0.41 1o5xA1 ILE 93 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.72 1o5xA1 ILE 93 HD13 -0.07 0.02 -0.33 -0.04 0.88 0.45 1o5xA1 GLY 94 H -0.01 0.15 0.11 -0.55 8.43 8.14 1o5xA1 GLY 94 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 1o5xA1 GLY 94 HA3 0.00 0.24 0.41 -0.51 4.01 4.15 1o5xA1 HIS 95 H 0.08 0.09 -0.28 -0.55 8.41 7.76 1o5xA1 HIS 95 HA -0.02 0.10 0.35 -0.75 4.63 4.31 1o5xA1 HIS 95 HB2 -0.08 0.16 0.02 -0.04 3.26 3.32 1o5xA1 HIS 95 HB3 -0.08 -0.11 0.03 -0.04 3.20 3.01 1o5xA1 HIS 95 HD2 -0.08 0.11 -0.05 -0.04 6.97 6.90 1o5xA1 HIS 95 HE1 -0.34 0.04 -0.02 -0.04 7.75 7.39 1o5xA1 PHE 96 H -0.31 0.19 0.13 -0.55 8.34 7.79 1o5xA1 PHE 96 HA -0.08 0.15 0.29 -0.75 4.62 4.22 1o5xA1 PHE 96 HB2 -0.13 0.03 0.05 -0.04 3.15 3.06 1o5xA1 PHE 96 HB3 -0.24 0.06 0.08 -0.04 3.06 2.91 1o5xA1 PHE 96 HD2 -0.33 0.01 -0.08 -0.04 7.28 6.85 1o5xA1 PHE 96 HE2 -0.07 0.05 -0.06 -0.04 7.38 7.25 1o5xA1 PHE 96 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 1o5xA1 GLU 97 H -0.04 0.09 -0.34 -0.55 8.60 7.77 1o5xA1 GLU 97 HA -0.56 0.11 0.51 -0.75 4.29 3.60 1o5xA1 GLU 97 HB2 -0.11 -0.00 -0.01 -0.04 2.09 1.94 1o5xA1 GLU 97 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 1o5xA1 GLU 97 HG2 -0.30 0.06 0.01 -0.04 2.34 2.06 1o5xA1 GLU 97 HG3 -1.35 -0.08 -0.03 -0.04 2.34 0.85 1o5xA1 ARG 98 H 0.07 0.28 -0.27 -0.55 8.46 7.98 1o5xA1 ARG 98 HA 0.38 0.10 0.60 -0.75 4.34 4.66 1o5xA1 ARG 98 HB2 0.08 0.05 -0.01 -0.04 1.90 1.98 1o5xA1 ARG 98 HB3 0.14 0.02 -0.02 -0.04 1.80 1.90 1o5xA1 ARG 98 HG2 0.19 -0.01 -0.10 -0.04 1.67 1.70 1o5xA1 ARG 98 HG3 0.06 -0.04 -0.01 -0.04 1.67 1.63 1o5xA1 ARG 98 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.17 1o5xA1 ARG 98 HD3 0.01 0.01 0.04 -0.04 3.22 3.23 1o5xA1 ARG 99 H 0.02 0.41 -0.17 -0.55 8.46 8.17 1o5xA1 ARG 99 HA 0.03 0.13 0.53 -0.75 4.34 4.28 1o5xA1 ARG 99 HB2 0.04 -0.00 0.08 -0.04 1.90 1.97 1o5xA1 ARG 99 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 1o5xA1 ARG 99 HG2 0.05 0.09 -0.10 -0.04 1.67 1.67 1o5xA1 ARG 99 HG3 0.05 -0.03 -0.18 -0.04 1.67 1.47 1o5xA1 ARG 99 HD2 0.07 -0.08 -0.08 -0.04 3.22 3.08 1o5xA1 ARG 99 HD3 0.07 -0.06 -0.02 -0.04 3.22 3.17 1o5xA1 LYS 100 H -0.16 0.41 -0.29 -0.55 8.42 7.82 1o5xA1 LYS 100 HA -0.22 0.09 0.41 -0.75 4.32 3.84 1o5xA1 LYS 100 HB2 -0.19 -0.00 0.09 -0.04 1.87 1.73 1o5xA1 LYS 100 HB3 -0.66 -0.04 0.21 -0.04 1.79 1.27 1o5xA1 LYS 100 HG2 -0.81 0.03 -0.22 -0.04 1.46 0.42 1o5xA1 LYS 100 HG3 -0.29 -0.01 -0.02 -0.04 1.46 1.10 1o5xA1 LYS 100 HD2 -0.12 -0.03 -0.02 -0.04 1.69 1.47 1o5xA1 LYS 100 HD3 -0.51 -0.04 -0.02 -0.04 1.68 1.07 1o5xA1 LYS 100 HE2 -0.41 0.02 -0.04 -0.04 2.99 2.52 1o5xA1 LYS 100 HE3 -0.12 0.00 -0.02 -0.04 2.99 2.81 1o5xA1 TYR 101 H -0.43 0.61 0.12 -0.55 8.29 8.04 1o5xA1 TYR 101 HA -0.43 0.11 0.41 -0.75 4.56 3.89 1o5xA1 TYR 101 HB2 -1.11 0.04 0.07 -0.04 3.06 2.02 1o5xA1 TYR 101 HB3 -0.96 -0.01 0.06 -0.04 2.98 2.02 1o5xA1 TYR 101 HD2 -0.21 0.04 0.04 -0.04 7.15 6.98 1o5xA1 TYR 101 HE2 -0.11 -0.03 0.00 -0.04 6.85 6.68 1o5xA1 PHE 102 H -0.12 0.22 -0.22 -0.55 8.34 7.66 1o5xA1 PHE 102 HA 0.13 0.21 0.82 -0.75 4.62 5.02 1o5xA1 PHE 102 HB2 0.04 0.00 0.11 -0.04 3.15 3.26 1o5xA1 PHE 102 HB3 0.07 -0.02 0.13 -0.04 3.06 3.20 1o5xA1 PHE 102 HD2 0.07 -0.01 -0.00 -0.04 7.28 7.29 1o5xA1 PHE 102 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.28 1o5xA1 PHE 102 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.17 1o5xA1 HIS 103 H -0.21 0.18 -0.44 -0.55 8.41 7.39 1o5xA1 HIS 103 HA 0.03 0.20 0.27 -0.75 4.63 4.38 1o5xA1 HIS 103 HB2 0.07 0.12 -0.28 -0.04 3.26 3.13 1o5xA1 HIS 103 HB3 0.04 -0.08 0.13 -0.04 3.20 3.25 1o5xA1 HIS 103 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 1o5xA1 HIS 103 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1o5xA1 GLU 104 H 0.10 0.30 -0.27 -0.55 8.60 8.18 1o5xA1 GLU 104 HA 0.08 0.01 0.47 -0.75 4.29 4.09 1o5xA1 GLU 104 HB2 0.07 0.00 -0.31 -0.04 2.09 1.80 1o5xA1 GLU 104 HB3 0.04 0.00 -0.10 -0.04 1.99 1.89 1o5xA1 GLU 104 HG2 0.08 0.05 -0.06 -0.04 2.34 2.37 1o5xA1 GLU 104 HG3 0.14 0.12 -0.18 -0.04 2.34 2.39 1o5xA1 THR 105 H 0.04 0.04 0.24 -0.55 8.28 8.06 1o5xA1 THR 105 HA 0.05 0.27 0.80 -0.75 4.39 4.75 1o5xA1 THR 105 HB 0.04 -0.03 0.18 -0.04 4.32 4.46 1o5xA1 THR 105 HG23 0.05 0.09 0.04 -0.04 1.22 1.37 1o5xA1 ASP 106 H 0.05 0.22 0.18 -0.55 8.40 8.30 1o5xA1 ASP 106 HA 0.08 0.12 0.50 -0.75 4.63 4.58 1o5xA1 ASP 106 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 1o5xA1 ASP 106 HB3 0.06 0.10 0.02 -0.04 2.70 2.84 1o5xA1 GLU 107 H 0.03 0.08 -0.13 -0.55 8.60 8.03 1o5xA1 GLU 107 HA 0.02 0.18 0.54 -0.75 4.29 4.27 1o5xA1 GLU 107 HB2 0.01 0.04 0.10 -0.04 2.09 2.21 1o5xA1 GLU 107 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1o5xA1 GLU 107 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 1o5xA1 GLU 107 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.12 1o5xA1 ASP 108 H 0.00 0.01 -0.20 -0.55 8.40 7.67 1o5xA1 ASP 108 HA -0.08 0.08 0.51 -0.75 4.63 4.39 1o5xA1 ASP 108 HB2 0.00 0.12 0.18 -0.04 2.71 2.97 1o5xA1 ASP 108 HB3 -0.04 0.02 0.02 -0.04 2.70 2.66 1o5xA1 VAL 109 H 0.01 0.52 -0.16 -0.55 8.24 8.06 1o5xA1 VAL 109 HA -0.05 -0.04 0.39 -0.75 4.13 3.67 1o5xA1 VAL 109 HB 0.06 0.14 0.16 -0.04 2.12 2.44 1o5xA1 VAL 109 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.63 1o5xA1 VAL 109 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1o5xA1 ARG 110 H 0.04 0.54 -0.13 -0.55 8.46 8.36 1o5xA1 ARG 110 HA 0.07 0.02 0.42 -0.75 4.34 4.10 1o5xA1 ARG 110 HB2 0.09 0.15 0.08 -0.04 1.90 2.18 1o5xA1 ARG 110 HB3 0.02 0.02 0.21 -0.04 1.80 2.01 1o5xA1 ARG 110 HG2 0.02 -0.08 -0.23 -0.04 1.67 1.34 1o5xA1 ARG 110 HG3 0.06 -0.00 0.13 -0.04 1.67 1.82 1o5xA1 ARG 110 HD2 0.02 0.17 0.12 -0.04 3.22 3.49 1o5xA1 ARG 110 HD3 0.01 -0.09 0.03 -0.04 3.22 3.13 1o5xA1 GLU 111 H -0.04 0.55 -0.13 -0.55 8.60 8.44 1o5xA1 GLU 111 HA -0.05 0.03 0.47 -0.75 4.29 3.98 1o5xA1 GLU 111 HB2 -0.13 0.00 0.22 -0.04 2.09 2.14 1o5xA1 GLU 111 HB3 -0.15 0.07 0.12 -0.04 1.99 1.98 1o5xA1 GLU 111 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.28 1o5xA1 GLU 111 HG3 -0.04 0.13 0.12 -0.04 2.34 2.50 1o5xA1 LYS 112 H -0.08 0.65 -0.09 -0.55 8.42 8.34 1o5xA1 LYS 112 HA -0.09 0.11 0.44 -0.75 4.32 4.03 1o5xA1 LYS 112 HB2 -0.07 0.07 0.11 -0.04 1.87 1.94 1o5xA1 LYS 112 HB3 -0.06 -0.06 -0.10 -0.04 1.79 1.52 1o5xA1 LYS 112 HG2 -0.09 0.07 -0.39 -0.04 1.46 1.01 1o5xA1 LYS 112 HG3 -0.11 0.03 0.02 -0.04 1.46 1.35 1o5xA1 LYS 112 HD2 -0.05 -0.07 -0.12 -0.04 1.69 1.41 1o5xA1 LYS 112 HD3 -0.05 -0.05 0.04 -0.04 1.68 1.58 1o5xA1 LYS 112 HE2 -0.09 -0.09 0.01 -0.04 2.99 2.78 1o5xA1 LYS 112 HE3 -0.04 -0.10 -0.06 -0.04 2.99 2.76 1o5xA1 LEU 113 H -0.06 0.61 -0.18 -0.55 8.37 8.19 1o5xA1 LEU 113 HA -0.06 0.00 0.39 -0.75 4.35 3.92 1o5xA1 LEU 113 HB2 -0.14 -0.03 0.03 -0.04 1.64 1.45 1o5xA1 LEU 113 HB3 -0.03 0.12 0.13 -0.04 1.64 1.83 1o5xA1 LEU 113 HG -0.02 0.01 -0.26 -0.04 1.64 1.33 1o5xA1 LEU 113 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 1o5xA1 LEU 113 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1o5xA1 GLN 114 H -0.03 0.66 -0.07 -0.55 8.47 8.49 1o5xA1 GLN 114 HA -0.01 0.04 0.40 -0.75 4.36 4.03 1o5xA1 GLN 114 HB2 -0.01 0.06 0.12 -0.04 2.15 2.29 1o5xA1 GLN 114 HB3 -0.03 0.00 0.16 -0.04 2.02 2.11 1o5xA1 GLN 114 HG2 -0.01 0.00 -0.12 -0.04 2.40 2.23 1o5xA1 GLN 114 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 1o5xA1 GLN 114 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1o5xA1 GLN 114 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1o5xA1 ALA 115 H -0.04 0.59 -0.20 -0.55 8.40 8.20 1o5xA1 ALA 115 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 1o5xA1 ALA 115 HB3 -0.05 0.00 0.03 -0.04 1.41 1.36 1o5xA1 SER 116 H -0.04 0.59 -0.23 -0.55 8.46 8.23 1o5xA1 SER 116 HA -0.02 -0.07 0.34 -0.75 4.49 3.98 1o5xA1 SER 116 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 1o5xA1 SER 116 HB3 -0.02 0.01 -0.20 -0.04 3.93 3.68 1o5xA1 LEU 117 H -0.03 0.69 -0.08 -0.55 8.37 8.41 1o5xA1 LEU 117 HA -0.03 0.17 0.45 -0.75 4.35 4.19 1o5xA1 LEU 117 HB2 -0.02 0.05 0.10 -0.04 1.64 1.72 1o5xA1 LEU 117 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1o5xA1 LEU 117 HG -0.04 0.11 0.03 -0.04 1.64 1.70 1o5xA1 LEU 117 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.69 1o5xA1 LEU 117 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1o5xA1 LYS 118 H -0.02 0.53 -0.21 -0.55 8.42 8.17 1o5xA1 LYS 118 HA -0.01 0.00 0.42 -0.75 4.32 3.98 1o5xA1 LYS 118 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 1o5xA1 LYS 118 HB3 -0.01 0.07 0.14 -0.04 1.79 1.94 1o5xA1 LYS 118 HG2 -0.00 -0.00 -0.07 -0.04 1.46 1.34 1o5xA1 LYS 118 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 1o5xA1 LYS 118 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.63 1o5xA1 LYS 118 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1o5xA1 LYS 118 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 1o5xA1 LYS 118 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1o5xA1 ASN 119 H -0.02 0.37 -0.47 -0.55 8.53 7.87 1o5xA1 ASN 119 HA -0.01 0.09 0.57 -0.75 4.76 4.66 1o5xA1 ASN 119 HB2 -0.02 0.09 0.01 -0.04 2.88 2.93 1o5xA1 ASN 119 HB3 -0.01 0.01 0.00 -0.04 2.79 2.74 1o5xA1 ASN 119 HD21 -0.00 -0.14 -0.05 -0.04 7.03 6.79 1o5xA1 ASN 119 HD22 -0.01 0.59 0.05 -0.04 7.74 8.33 1o5xA1 ASN 120 H -0.02 0.45 -0.44 -0.55 8.53 7.97 1o5xA1 ASN 120 HA -0.03 0.03 0.30 -0.75 4.76 4.32 1o5xA1 ASN 120 HB2 -0.02 0.12 -0.17 -0.04 2.88 2.77 1o5xA1 ASN 120 HB3 -0.02 -0.06 0.16 -0.04 2.79 2.83 1o5xA1 ASN 120 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1o5xA1 ASN 120 HD22 -0.01 -0.02 -0.12 -0.04 7.74 7.55 1o5xA1 LEU 121 H -0.03 0.44 -0.18 -0.55 8.37 8.05 1o5xA1 LEU 121 HA -0.07 0.25 0.82 -0.75 4.35 4.59 1o5xA1 LEU 121 HB2 -0.02 -0.15 -0.16 -0.04 1.64 1.27 1o5xA1 LEU 121 HB3 -0.02 0.01 -0.13 -0.04 1.64 1.46 1o5xA1 LEU 121 HG -0.03 0.04 -0.17 -0.04 1.64 1.44 1o5xA1 LEU 121 HD13 -0.02 -0.06 -0.07 -0.04 0.93 0.74 1o5xA1 LEU 121 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.66 1o5xA1 LYS 122 H -0.17 0.68 0.36 -0.55 8.42 8.73 1o5xA1 LYS 122 HA -0.04 0.25 0.91 -0.75 4.32 4.69 1o5xA1 LYS 122 HB2 -0.70 -0.04 0.07 -0.04 1.87 1.15 1o5xA1 LYS 122 HB3 -0.00 0.04 0.06 -0.04 1.79 1.84 1o5xA1 LYS 122 HG2 -0.09 -0.03 -0.03 -0.04 1.46 1.27 1o5xA1 LYS 122 HG3 -0.22 0.06 -0.04 -0.04 1.46 1.21 1o5xA1 LYS 122 HD2 -0.57 -0.04 -0.05 -0.04 1.69 0.98 1o5xA1 LYS 122 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.63 1o5xA1 LYS 122 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 1o5xA1 LYS 122 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 1o5xA1 ALA 123 H 0.05 0.61 0.35 -0.55 8.40 8.86 1o5xA1 ALA 123 HA 0.11 0.16 0.98 -0.75 4.34 4.84 1o5xA1 ALA 123 HB3 -0.03 -0.02 -0.12 -0.04 1.41 1.20 1o5xA1 VAL 124 H 0.07 0.78 0.30 -0.55 8.24 8.85 1o5xA1 VAL 124 HA -0.04 0.31 0.77 -0.75 4.13 4.41 1o5xA1 VAL 124 HB -0.05 -0.05 0.10 -0.04 2.12 2.07 1o5xA1 VAL 124 HG13 -0.07 -0.02 -0.26 -0.04 0.97 0.57 1o5xA1 VAL 124 HG23 0.24 0.01 -0.28 -0.04 0.95 0.88 1o5xA1 VAL 125 H -0.05 0.78 0.28 -0.55 8.24 8.69 1o5xA1 VAL 125 HA -0.12 0.18 0.79 -0.75 4.13 4.22 1o5xA1 VAL 125 HB -0.20 0.00 0.02 -0.04 2.12 1.90 1o5xA1 VAL 125 HG13 -0.77 -0.01 -0.19 -0.04 0.97 -0.05 1o5xA1 VAL 125 HG23 -0.25 0.01 -0.26 -0.04 0.95 0.41 1o5xA1 CYS 126 H -0.04 0.60 0.32 -0.55 8.50 8.82 1o5xA1 CYS 126 HA -0.22 0.23 0.80 -0.75 4.58 4.63 1o5xA1 CYS 126 HB2 -0.06 -0.00 -0.47 -0.04 2.97 2.40 1o5xA1 CYS 126 HB3 -0.17 -0.06 -0.06 -0.04 2.97 2.63 1o5xA1 PHE 127 H -0.55 0.59 0.43 -0.55 8.34 8.26 1o5xA1 PHE 127 HA 0.05 0.10 0.54 -0.75 4.62 4.56 1o5xA1 PHE 127 HB2 0.12 -0.13 0.13 -0.04 3.15 3.22 1o5xA1 PHE 127 HB3 0.15 0.18 -0.06 -0.04 3.06 3.29 1o5xA1 PHE 127 HD2 0.17 -0.03 -0.34 -0.04 7.28 7.04 1o5xA1 PHE 127 HE2 0.12 0.00 -0.09 -0.04 7.38 7.37 1o5xA1 PHE 127 HZ 0.06 0.04 -0.14 -0.04 7.32 7.23 1o5xA1 GLY 128 H 0.29 0.22 0.18 -0.55 8.43 8.58 1o5xA1 GLY 128 HA2 0.44 -0.02 0.35 -0.51 4.01 4.27 1o5xA1 GLY 128 HA3 0.01 0.38 0.86 -0.51 4.01 4.76 1o5xA1 GLU 129 H 0.36 0.13 0.20 -0.55 8.60 8.75 1o5xA1 GLU 129 HA 0.13 0.21 0.70 -0.75 4.29 4.57 1o5xA1 GLU 129 HB2 0.10 -0.02 0.03 -0.04 2.09 2.17 1o5xA1 GLU 129 HB3 0.17 0.05 0.05 -0.04 1.99 2.22 1o5xA1 GLU 129 HG2 0.17 0.12 -0.32 -0.04 2.34 2.27 1o5xA1 GLU 129 HG3 0.04 -0.03 -0.18 -0.04 2.34 2.13 1o5xA1 SER 130 H 0.08 0.14 0.17 -0.55 8.46 8.30 1o5xA1 SER 130 HA 0.07 0.15 0.45 -0.75 4.49 4.40 1o5xA1 SER 130 HB2 0.03 0.05 0.13 -0.04 3.95 4.13 1o5xA1 SER 130 HB3 0.03 0.16 0.11 -0.04 3.93 4.20 1o5xA1 LEU 131 H 0.09 0.29 0.08 -0.55 8.37 8.29 1o5xA1 LEU 131 HA 0.21 0.07 0.53 -0.75 4.35 4.40 1o5xA1 LEU 131 HB2 0.13 0.11 0.21 -0.04 1.64 2.05 1o5xA1 LEU 131 HB3 0.07 -0.00 0.14 -0.04 1.64 1.81 1o5xA1 LEU 131 HG 0.06 -0.01 -0.10 -0.04 1.64 1.54 1o5xA1 LEU 131 HD13 0.16 0.03 0.09 -0.04 0.93 1.18 1o5xA1 LEU 131 HD23 0.07 0.03 0.05 -0.04 0.89 1.00 1o5xA1 GLU 132 H 0.04 0.11 -0.10 -0.55 8.60 8.10 1o5xA1 GLU 132 HA 0.02 0.15 0.35 -0.75 4.29 4.05 1o5xA1 GLU 132 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 1o5xA1 GLU 132 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 1o5xA1 GLU 132 HG2 0.01 -0.00 -0.25 -0.04 2.34 2.06 1o5xA1 GLU 132 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1o5xA1 GLN 133 H 0.04 -0.02 -0.32 -0.55 8.47 7.62 1o5xA1 GLN 133 HA 0.01 0.14 0.33 -0.75 4.36 4.09 1o5xA1 GLN 133 HB2 0.05 -0.08 0.09 -0.04 2.15 2.18 1o5xA1 GLN 133 HB3 0.03 0.02 -0.08 -0.04 2.02 1.95 1o5xA1 GLN 133 HG2 0.02 0.11 0.01 -0.04 2.40 2.50 1o5xA1 GLN 133 HG3 0.03 -0.03 0.01 -0.04 2.39 2.36 1o5xA1 GLN 133 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 1o5xA1 GLN 133 HE22 0.03 0.07 0.01 -0.04 7.69 7.76 1o5xA1 ARG 134 H -0.00 0.53 -0.26 -0.55 8.46 8.18 1o5xA1 ARG 134 HA -0.13 -0.11 0.38 -0.75 4.34 3.73 1o5xA1 ARG 134 HB2 -0.35 -0.07 0.02 -0.04 1.90 1.45 1o5xA1 ARG 134 HB3 -0.20 0.11 0.11 -0.04 1.80 1.78 1o5xA1 ARG 134 HG2 -0.34 0.09 -0.23 -0.04 1.67 1.14 1o5xA1 ARG 134 HG3 -0.41 -0.07 0.04 -0.04 1.67 1.20 1o5xA1 ARG 134 HD2 -1.60 -0.03 -0.07 -0.04 3.22 1.48 1o5xA1 ARG 134 HD3 -1.11 0.05 -0.06 -0.04 3.22 2.05 1o5xA1 GLU 135 H -0.04 0.57 -0.14 -0.55 8.60 8.45 1o5xA1 GLU 135 HA -0.07 0.04 0.36 -0.75 4.29 3.87 1o5xA1 GLU 135 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 1o5xA1 GLU 135 HB3 -0.02 0.00 0.06 -0.04 1.99 2.00 1o5xA1 GLU 135 HG2 -0.02 -0.00 0.05 -0.04 2.34 2.32 1o5xA1 GLU 135 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1o5xA1 GLN 136 H -0.03 0.34 -0.38 -0.55 8.47 7.86 1o5xA1 GLN 136 HA -0.02 0.13 0.62 -0.75 4.36 4.33 1o5xA1 GLN 136 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.18 1o5xA1 GLN 136 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1o5xA1 GLN 136 HG2 -0.01 0.01 0.00 -0.04 2.40 2.37 1o5xA1 GLN 136 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.33 1o5xA1 GLN 136 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1o5xA1 GLN 136 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1o5xA1 ASN 137 H -0.06 0.45 -0.60 -0.55 8.53 7.77 1o5xA1 ASN 137 HA -0.07 0.02 0.35 -0.75 4.76 4.30 1o5xA1 ASN 137 HB2 -0.04 0.04 -0.20 -0.04 2.88 2.63 1o5xA1 ASN 137 HB3 -0.03 0.16 0.24 -0.04 2.79 3.12 1o5xA1 ASN 137 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.98 1o5xA1 ASN 137 HD22 -0.03 0.04 0.05 -0.04 7.74 7.76 1o5xA1 LYS 138 H -0.04 0.58 -0.03 -0.55 8.42 8.38 1o5xA1 LYS 138 HA -0.02 0.21 0.82 -0.75 4.32 4.57 1o5xA1 LYS 138 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 1o5xA1 LYS 138 HB3 -0.00 -0.11 0.13 -0.04 1.79 1.76 1o5xA1 LYS 138 HG2 -0.01 0.03 -0.10 -0.04 1.46 1.34 1o5xA1 LYS 138 HG3 -0.02 0.23 -0.40 -0.04 1.46 1.23 1o5xA1 LYS 138 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.54 1o5xA1 LYS 138 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1o5xA1 LYS 138 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1o5xA1 LYS 138 HE3 -0.01 0.13 0.00 -0.04 2.99 3.07 1o5xA1 THR 139 H -0.05 0.22 -0.19 -0.55 8.28 7.72 1o5xA1 THR 139 HA 0.02 -0.03 0.28 -0.75 4.39 3.91 1o5xA1 THR 139 HB -0.05 0.05 0.06 -0.04 4.32 4.33 1o5xA1 THR 139 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1o5xA1 ILE 140 H -0.03 0.19 -0.14 -0.55 8.25 7.72 1o5xA1 ILE 140 HA -0.02 0.09 0.38 -0.75 4.18 3.87 1o5xA1 ILE 140 HB -0.02 0.02 0.06 -0.04 1.89 1.91 1o5xA1 ILE 140 HG12 -0.03 0.03 -0.01 -0.04 1.49 1.44 1o5xA1 ILE 140 HG13 -0.03 -0.09 0.01 -0.04 1.21 1.05 1o5xA1 ILE 140 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.77 1o5xA1 ILE 140 HD13 -0.03 0.03 -0.01 -0.04 0.88 0.84 1o5xA1 GLU 141 H -0.01 0.11 -0.26 -0.55 8.60 7.89 1o5xA1 GLU 141 HA -0.02 0.09 0.39 -0.75 4.29 3.99 1o5xA1 GLU 141 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1o5xA1 GLU 141 HB3 -0.01 0.03 0.11 -0.04 1.99 2.09 1o5xA1 GLU 141 HG2 -0.01 -0.02 -0.30 -0.04 2.34 1.97 1o5xA1 GLU 141 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1o5xA1 VAL 142 H 0.01 0.56 -0.17 -0.55 8.24 8.09 1o5xA1 VAL 142 HA 0.02 0.05 0.42 -0.75 4.13 3.87 1o5xA1 VAL 142 HB 0.06 0.05 0.11 -0.04 2.12 2.30 1o5xA1 VAL 142 HG13 0.09 -0.04 -0.15 -0.04 0.97 0.82 1o5xA1 VAL 142 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1o5xA1 ILE 143 H 0.04 0.60 -0.03 -0.55 8.25 8.31 1o5xA1 ILE 143 HA 0.06 -0.04 0.45 -0.75 4.18 3.89 1o5xA1 ILE 143 HB 0.03 0.11 0.11 -0.04 1.89 2.09 1o5xA1 ILE 143 HG12 0.37 -0.09 -0.03 -0.04 1.49 1.70 1o5xA1 ILE 143 HG13 0.16 0.01 0.05 -0.04 1.21 1.39 1o5xA1 ILE 143 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 1o5xA1 ILE 143 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1o5xA1 THR 144 H -0.04 0.69 -0.17 -0.55 8.28 8.22 1o5xA1 THR 144 HA -0.12 0.02 0.47 -0.75 4.39 4.00 1o5xA1 THR 144 HB -0.05 0.07 0.14 -0.04 4.32 4.45 1o5xA1 THR 144 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.03 1o5xA1 LYS 145 H -0.04 0.51 -0.16 -0.55 8.42 8.17 1o5xA1 LYS 145 HA -0.07 0.04 0.43 -0.75 4.32 3.97 1o5xA1 LYS 145 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 1o5xA1 LYS 145 HB3 -0.01 0.07 0.18 -0.04 1.79 1.98 1o5xA1 LYS 145 HG2 -0.01 -0.04 -0.20 -0.04 1.46 1.17 1o5xA1 LYS 145 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1o5xA1 LYS 145 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1o5xA1 LYS 145 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1o5xA1 LYS 145 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1o5xA1 LYS 145 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1o5xA1 GLN 146 H -0.05 0.57 -0.05 -0.55 8.47 8.39 1o5xA1 GLN 146 HA 0.01 -0.01 0.48 -0.75 4.36 4.07 1o5xA1 GLN 146 HB2 -0.03 0.03 0.14 -0.04 2.15 2.26 1o5xA1 GLN 146 HB3 0.12 -0.00 0.02 -0.04 2.02 2.12 1o5xA1 GLN 146 HG2 0.09 -0.05 0.07 -0.04 2.40 2.47 1o5xA1 GLN 146 HG3 0.06 0.18 0.08 -0.04 2.39 2.67 1o5xA1 GLN 146 HE21 0.14 0.05 0.10 -0.04 6.97 7.22 1o5xA1 GLN 146 HE22 0.11 0.00 0.05 -0.04 7.69 7.81 1o5xA1 VAL 147 H -0.33 0.66 -0.12 -0.55 8.24 7.90 1o5xA1 VAL 147 HA -1.05 0.04 0.50 -0.75 4.13 2.86 1o5xA1 VAL 147 HB -0.36 0.09 0.11 -0.04 2.12 1.93 1o5xA1 VAL 147 HG13 -0.39 -0.00 -0.17 -0.04 0.97 0.37 1o5xA1 VAL 147 HG23 -0.83 -0.00 -0.02 -0.04 0.95 0.05 1o5xA1 LYS 148 H -0.25 0.67 -0.04 -0.55 8.42 8.24 1o5xA1 LYS 148 HA -0.24 -0.02 0.41 -0.75 4.32 3.72 1o5xA1 LYS 148 HB2 -0.12 0.11 0.14 -0.04 1.87 1.96 1o5xA1 LYS 148 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 1o5xA1 LYS 148 HG2 -0.11 -0.01 0.03 -0.04 1.46 1.33 1o5xA1 LYS 148 HG3 -0.15 0.02 0.07 -0.04 1.46 1.37 1o5xA1 LYS 148 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 1o5xA1 LYS 148 HD3 -0.08 -0.03 -0.10 -0.04 1.68 1.44 1o5xA1 LYS 148 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1o5xA1 LYS 148 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1o5xA1 ALA 149 H -0.19 0.33 -0.59 -0.55 8.40 7.41 1o5xA1 ALA 149 HA -0.04 0.02 0.45 -0.75 4.34 4.01 1o5xA1 ALA 149 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1o5xA1 PHE 150 H -0.54 0.45 -0.30 -0.55 8.34 7.39 1o5xA1 PHE 150 HA -0.03 0.23 1.11 -0.75 4.62 5.18 1o5xA1 PHE 150 HB2 -0.03 -0.03 0.00 -0.04 3.15 3.06 1o5xA1 PHE 150 HB3 -0.02 -0.06 -0.23 -0.04 3.06 2.71 1o5xA1 PHE 150 HD2 -0.03 -0.05 -0.22 -0.04 7.28 6.94 1o5xA1 PHE 150 HE2 -0.05 -0.02 -0.16 -0.04 7.38 7.11 1o5xA1 PHE 150 HZ -0.06 -0.04 -0.13 -0.04 7.32 7.04 1o5xA1 VAL 151 H -0.43 0.34 0.10 -0.55 8.24 7.70 1o5xA1 VAL 151 HA -0.03 0.04 0.12 -0.75 4.13 3.51 1o5xA1 VAL 151 HB -0.52 0.17 -0.01 -0.04 2.12 1.72 1o5xA1 VAL 151 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.63 1o5xA1 VAL 151 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1o5xA1 ASP 152 H -0.05 0.10 -0.29 -0.55 8.40 7.62 1o5xA1 ASP 152 HA 0.03 0.16 0.50 -0.75 4.63 4.57 1o5xA1 ASP 152 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1o5xA1 ASP 152 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 1o5xA1 LEU 153 H 0.04 0.44 -0.37 -0.55 8.37 7.93 1o5xA1 LEU 153 HA 0.01 0.06 0.48 -0.75 4.35 4.16 1o5xA1 LEU 153 HB2 0.06 0.13 -0.01 -0.04 1.64 1.78 1o5xA1 LEU 153 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 1o5xA1 LEU 153 HG 0.04 -0.03 -0.01 -0.04 1.64 1.60 1o5xA1 LEU 153 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 1o5xA1 LEU 153 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1o5xA1 ILE 154 H -0.02 0.39 -0.35 -0.55 8.25 7.72 1o5xA1 ILE 154 HA -0.16 -0.02 0.40 -0.75 4.18 3.64 1o5xA1 ILE 154 HB -0.42 0.12 0.05 -0.04 1.89 1.61 1o5xA1 ILE 154 HG12 -0.10 -0.04 -0.10 -0.04 1.49 1.22 1o5xA1 ILE 154 HG13 0.02 0.02 -0.02 -0.04 1.21 1.19 1o5xA1 ILE 154 HG23 -1.06 -0.02 -0.31 -0.04 0.93 -0.50 1o5xA1 ILE 154 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1o5xA1 ASP 155 H -0.13 0.02 0.18 -0.55 8.40 7.92 1o5xA1 ASP 155 HA 0.07 0.25 0.91 -0.75 4.63 5.12 1o5xA1 ASN 156 H -0.09 0.09 0.12 -0.55 8.53 8.10 1o5xA1 ASN 156 HA 0.10 0.18 0.90 -0.75 4.76 5.18 1o5xA1 ASN 156 HB2 0.02 0.07 0.01 -0.04 2.88 2.94 1o5xA1 ASN 156 HB3 -0.01 0.02 0.19 -0.04 2.79 2.94 1o5xA1 ASN 156 HD21 0.04 0.04 -0.02 -0.04 7.03 7.04 1o5xA1 ASN 156 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1o5xA1 PHE 157 H 0.35 0.25 0.04 -0.55 8.34 8.43 1o5xA1 PHE 157 HA 0.04 0.09 0.31 -0.75 4.62 4.30 1o5xA1 PHE 157 HB2 0.03 -0.02 0.06 -0.04 3.15 3.18 1o5xA1 PHE 157 HB3 0.03 0.13 0.08 -0.04 3.06 3.26 1o5xA1 PHE 157 HD2 0.03 0.06 -0.13 -0.04 7.28 7.20 1o5xA1 PHE 157 HE2 0.02 0.05 -0.14 -0.04 7.38 7.27 1o5xA1 PHE 157 HZ 0.01 0.11 -0.07 -0.04 7.32 7.33 1o5xA1 ASP 158 H 0.10 -0.03 -0.43 -0.55 8.40 7.49 1o5xA1 ASP 158 HA 0.10 0.29 0.84 -0.75 4.63 5.11 1o5xA1 ASP 158 HB2 0.07 -0.06 -0.04 -0.04 2.71 2.64 1o5xA1 ASP 158 HB3 0.09 0.05 0.03 -0.04 2.70 2.82 1o5xA1 ASN 159 H 0.01 0.38 -0.10 -0.55 8.53 8.27 1o5xA1 ASN 159 HA 0.06 0.19 0.56 -0.75 4.76 4.81 1o5xA1 ASN 159 HB2 -0.03 0.05 0.10 -0.04 2.88 2.96 1o5xA1 ASN 159 HB3 -0.02 0.04 0.10 -0.04 2.79 2.87 1o5xA1 ASN 159 HD21 0.00 0.00 -0.05 -0.04 7.03 6.94 1o5xA1 ASN 159 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1o5xA1 VAL 160 H -0.03 0.19 -0.14 -0.55 8.24 7.72 1o5xA1 VAL 160 HA -0.01 0.22 0.89 -0.75 4.13 4.47 1o5xA1 VAL 160 HB -0.12 -0.02 0.03 -0.04 2.12 1.97 1o5xA1 VAL 160 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1o5xA1 VAL 160 HG23 -0.09 -0.01 -0.11 -0.04 0.95 0.70 1o5xA1 ILE 161 H -0.03 0.69 0.30 -0.55 8.25 8.66 1o5xA1 ILE 161 HA -0.07 0.26 0.86 -0.75 4.18 4.48 1o5xA1 ILE 161 HB -0.29 -0.09 0.00 -0.04 1.89 1.47 1o5xA1 ILE 161 HG12 -0.95 -0.01 -0.17 -0.04 1.49 0.32 1o5xA1 ILE 161 HG13 -0.16 0.14 -0.27 -0.04 1.21 0.87 1o5xA1 ILE 161 HG23 -0.55 -0.01 -0.27 -0.04 0.93 0.06 1o5xA1 ILE 161 HD13 0.11 -0.02 -0.40 -0.04 0.88 0.54 1o5xA1 LEU 162 H 0.03 0.72 0.28 -0.55 8.37 8.85 1o5xA1 LEU 162 HA 0.12 0.19 0.78 -0.75 4.35 4.69 1o5xA1 LEU 162 HB2 0.15 0.00 0.10 -0.04 1.64 1.85 1o5xA1 LEU 162 HB3 0.44 -0.07 -0.00 -0.04 1.64 1.97 1o5xA1 LEU 162 HG 0.17 0.13 -0.08 -0.04 1.64 1.82 1o5xA1 LEU 162 HD13 0.23 -0.01 -0.10 -0.04 0.93 1.01 1o5xA1 LEU 162 HD23 0.37 -0.01 -0.19 -0.04 0.89 1.02 1o5xA1 VAL 163 H -0.16 0.62 0.29 -0.55 8.24 8.43 1o5xA1 VAL 163 HA -0.11 0.28 0.85 -0.75 4.13 4.39 1o5xA1 VAL 163 HB -0.18 -0.11 -0.10 -0.04 2.12 1.69 1o5xA1 VAL 163 HG13 -0.13 -0.03 -0.38 -0.04 0.97 0.39 1o5xA1 VAL 163 HG23 -0.07 0.02 -0.44 -0.04 0.95 0.42 1o5xA1 TYR 164 H -0.11 0.68 0.21 -0.55 8.29 8.52 1o5xA1 TYR 164 HA -0.59 0.18 0.86 -0.75 4.56 4.26 1o5xA1 TYR 164 HB2 -0.29 0.07 -0.01 -0.04 3.06 2.79 1o5xA1 TYR 164 HB3 -0.11 0.02 0.16 -0.04 2.98 3.00 1o5xA1 TYR 164 HD2 0.14 0.06 -0.03 -0.04 7.15 7.28 1o5xA1 TYR 164 HE2 0.28 -0.11 -0.02 -0.04 6.85 6.96 1o5xA1 GLU 165 H -0.43 0.88 0.40 -0.55 8.60 8.90 1o5xA1 GLU 165 HA -0.58 0.15 0.63 -0.75 4.29 3.74 1o5xA1 GLU 165 HB2 -0.31 0.01 0.06 -0.04 2.09 1.80 1o5xA1 GLU 165 HB3 -0.43 -0.03 -0.07 -0.04 1.99 1.42 1o5xA1 GLU 165 HG2 -0.30 0.12 -0.16 -0.04 2.34 1.95 1o5xA1 GLU 165 HG3 -0.30 0.10 -0.13 -0.04 2.34 1.96 1o5xA1 PRO 166 HA -0.40 0.07 0.50 -0.51 4.44 4.09 1o5xA1 PRO 166 HB2 -1.27 -0.05 0.09 -0.04 2.28 1.01 1o5xA1 PRO 166 HB3 -0.25 0.09 0.03 -0.04 2.02 1.84 1o5xA1 PRO 166 HG2 -0.58 -0.00 0.09 -0.04 2.03 1.49 1o5xA1 PRO 166 HG3 -0.29 0.05 0.08 -0.04 2.03 1.83 1o5xA1 PRO 166 HD2 -0.66 0.18 -0.08 -0.04 3.68 3.08 1o5xA1 PRO 166 HD3 -0.80 0.24 0.01 -0.04 3.65 3.06 1o5xA1 LEU 167 H -0.21 0.44 0.15 -0.55 8.37 8.21 1o5xA1 LEU 167 HA -0.53 0.06 0.12 -0.75 4.35 3.25 1o5xA1 LEU 167 HB2 -0.07 0.03 -0.19 -0.04 1.64 1.37 1o5xA1 LEU 167 HB3 -0.26 -0.01 -0.00 -0.04 1.64 1.33 1o5xA1 LEU 167 HG -0.19 0.14 -0.21 -0.04 1.64 1.35 1o5xA1 LEU 167 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1o5xA1 LEU 167 HD23 -0.77 -0.04 -0.19 -0.04 0.89 -0.15 1o5xA1 TRP 168 H 0.13 0.26 -0.28 -0.55 7.97 7.54 1o5xA1 TRP 168 HA -0.06 -0.07 0.39 -0.75 4.62 4.12 1o5xA1 TRP 168 HB2 -0.01 0.04 -0.02 -0.04 3.23 3.20 1o5xA1 TRP 168 HB3 -0.01 0.05 -0.45 -0.04 3.23 2.78 1o5xA1 TRP 168 HD1 0.03 0.13 -0.03 -0.04 7.22 7.31 1o5xA1 TRP 168 HE1 0.27 0.01 -0.05 -0.04 10.20 10.40 1o5xA1 TRP 168 HE3 0.01 0.01 -0.34 -0.04 7.59 7.22 1o5xA1 TRP 168 HZ2 0.16 0.02 -0.10 -0.04 7.44 7.48 1o5xA1 TRP 168 HZ3 0.02 0.05 -0.22 -0.04 7.13 6.94 1o5xA1 TRP 168 HH2 0.06 -0.04 -0.05 -0.04 7.19 7.12 1o5xA1 ALA 169 H -0.82 0.55 -0.53 -0.55 8.40 7.05 1o5xA1 ALA 169 HA -0.24 0.10 0.66 -0.75 4.34 4.10 1o5xA1 ALA 169 HB3 -0.97 0.02 -0.06 -0.04 1.41 0.36 1o5xA1 ILE 170 H -0.27 0.65 -0.16 -0.55 8.25 7.92 1o5xA1 ILE 170 HA -0.20 0.12 1.00 -0.75 4.18 4.35 1o5xA1 ILE 170 HB -0.46 0.04 0.16 -0.04 1.89 1.58 1o5xA1 ILE 170 HG12 -0.30 -0.02 -0.05 -0.04 1.49 1.08 1o5xA1 ILE 170 HG13 -0.46 0.08 -0.36 -0.04 1.21 0.43 1o5xA1 ILE 170 HG23 -0.19 -0.01 -0.07 -0.04 0.93 0.63 1o5xA1 ILE 170 HD13 -0.63 -0.02 -0.25 -0.04 0.88 -0.06 1o5xA1 GLY 171 H -0.08 0.21 0.12 -0.55 8.43 8.13 1o5xA1 GLY 171 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1o5xA1 GLY 171 HA3 -0.02 0.10 0.39 -0.51 4.01 3.98 1o5xA1 THR 172 H -0.07 0.03 -0.82 -0.55 8.28 6.87 1o5xA1 THR 172 HA 0.00 0.25 0.86 -0.75 4.39 4.74 1o5xA1 THR 172 HB 0.05 -0.00 0.14 -0.04 4.32 4.46 1o5xA1 THR 172 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 1o5xA1 GLY 173 H -0.02 0.04 -0.27 -0.55 8.43 7.63 1o5xA1 GLY 173 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 1o5xA1 GLY 173 HA3 0.01 0.18 0.65 -0.51 4.01 4.34 1o5xA1 LYS 174 H 0.01 -0.09 -0.56 -0.55 8.42 7.22 1o5xA1 LYS 174 HA 0.08 0.19 0.67 -0.75 4.32 4.50 1o5xA1 LYS 174 HB2 0.15 0.07 0.06 -0.04 1.87 2.11 1o5xA1 LYS 174 HB3 0.33 -0.04 0.00 -0.04 1.79 2.03 1o5xA1 LYS 174 HG2 0.12 0.03 -0.03 -0.04 1.46 1.54 1o5xA1 LYS 174 HG3 0.22 -0.03 0.00 -0.04 1.46 1.61 1o5xA1 LYS 174 HD2 0.11 -0.02 -0.03 -0.04 1.69 1.70 1o5xA1 LYS 174 HD3 0.08 0.06 -0.30 -0.04 1.68 1.48 1o5xA1 LYS 174 HE2 0.06 0.18 -0.04 -0.04 2.99 3.15 1o5xA1 LYS 174 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.94 1o5xA1 THR 175 H 0.13 0.23 0.11 -0.55 8.28 8.20 1o5xA1 THR 175 HA -0.09 0.17 1.00 -0.75 4.39 4.72 1o5xA1 THR 175 HB 0.05 -0.02 0.05 -0.04 4.32 4.35 1o5xA1 THR 175 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 1o5xA1 ALA 176 H -0.16 0.16 0.13 -0.55 8.40 7.99 1o5xA1 ALA 176 HA 0.30 0.12 0.74 -0.75 4.34 4.75 1o5xA1 ALA 176 HB3 -0.07 0.00 0.04 -0.04 1.41 1.34 1o5xA1 THR 177 H 0.17 0.11 0.18 -0.55 8.28 8.19 1o5xA1 THR 177 HA 0.01 0.24 0.66 -0.75 4.39 4.56 1o5xA1 THR 177 HB 0.02 0.08 0.16 -0.04 4.32 4.53 1o5xA1 THR 177 HG23 0.06 0.05 0.05 -0.04 1.22 1.35 1o5xA1 PRO 178 HA -0.18 0.08 0.45 -0.51 4.44 4.29 1o5xA1 PRO 178 HB2 -0.05 0.04 0.05 -0.04 2.28 2.28 1o5xA1 PRO 178 HB3 -0.09 0.20 -0.10 -0.04 2.02 1.99 1o5xA1 PRO 178 HG2 -0.04 0.08 0.05 -0.04 2.03 2.08 1o5xA1 PRO 178 HG3 -0.09 0.07 0.02 -0.04 2.03 1.99 1o5xA1 PRO 178 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 1o5xA1 PRO 178 HD3 -0.03 0.19 0.23 -0.04 3.65 3.99 1o5xA1 GLU 179 H -0.01 0.14 -0.14 -0.55 8.60 8.05 1o5xA1 GLU 179 HA -0.01 0.13 0.50 -0.75 4.29 4.15 1o5xA1 GLU 179 HB2 0.00 0.00 0.09 -0.04 2.09 2.14 1o5xA1 GLU 179 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1o5xA1 GLU 179 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 1o5xA1 GLU 179 HG3 0.02 0.00 -0.35 -0.04 2.34 1.97 1o5xA1 GLN 180 H 0.07 0.05 -0.23 -0.55 8.47 7.82 1o5xA1 GLN 180 HA 0.09 0.08 0.51 -0.75 4.36 4.29 1o5xA1 GLN 180 HB2 0.23 -0.01 0.17 -0.04 2.15 2.51 1o5xA1 GLN 180 HB3 0.33 -0.00 0.02 -0.04 2.02 2.33 1o5xA1 GLN 180 HG2 0.07 0.06 0.06 -0.04 2.40 2.54 1o5xA1 GLN 180 HG3 0.08 -0.03 0.04 -0.04 2.39 2.45 1o5xA1 GLN 180 HE21 0.09 0.07 0.06 -0.04 6.97 7.14 1o5xA1 GLN 180 HE22 0.05 0.03 0.03 -0.04 7.69 7.76 1o5xA1 ALA 181 H 0.07 0.53 -0.23 -0.55 8.40 8.23 1o5xA1 ALA 181 HA 0.39 -0.04 0.48 -0.75 4.34 4.42 1o5xA1 ALA 181 HB3 -0.12 0.04 0.06 -0.04 1.41 1.35 1o5xA1 GLN 182 H -0.03 0.66 -0.02 -0.55 8.47 8.53 1o5xA1 GLN 182 HA -0.07 0.03 0.37 -0.75 4.36 3.93 1o5xA1 GLN 182 HB2 -0.06 0.04 0.14 -0.04 2.15 2.23 1o5xA1 GLN 182 HB3 -0.01 0.09 0.24 -0.04 2.02 2.30 1o5xA1 GLN 182 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 1o5xA1 GLN 182 HG3 0.01 0.03 -0.27 -0.04 2.39 2.12 1o5xA1 GLN 182 HE21 0.03 0.07 -0.02 -0.04 6.97 7.01 1o5xA1 GLN 182 HE22 0.02 0.05 -0.07 -0.04 7.69 7.65 1o5xA1 LEU 183 H 0.05 0.54 -0.21 -0.55 8.37 8.20 1o5xA1 LEU 183 HA 0.03 0.03 0.44 -0.75 4.35 4.08 1o5xA1 LEU 183 HB2 0.04 0.09 0.14 -0.04 1.64 1.88 1o5xA1 LEU 183 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1o5xA1 LEU 183 HG 0.02 0.24 0.09 -0.04 1.64 1.96 1o5xA1 LEU 183 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1o5xA1 LEU 183 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1o5xA1 VAL 184 H 0.08 0.42 -0.20 -0.55 8.24 8.00 1o5xA1 VAL 184 HA -0.07 0.00 0.47 -0.75 4.13 3.78 1o5xA1 VAL 184 HB -0.23 0.12 0.12 -0.04 2.12 2.09 1o5xA1 VAL 184 HG13 -0.78 -0.03 -0.10 -0.04 0.97 0.02 1o5xA1 VAL 184 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 1o5xA1 HIS 185 H 0.27 0.66 -0.05 -0.55 8.41 8.73 1o5xA1 HIS 185 HA 0.02 -0.03 0.37 -0.75 4.63 4.23 1o5xA1 HIS 185 HB2 0.04 -0.01 0.04 -0.04 3.26 3.30 1o5xA1 HIS 185 HB3 0.05 0.27 -0.08 -0.04 3.20 3.39 1o5xA1 HIS 185 HD2 0.21 0.06 -0.01 -0.04 6.97 7.18 1o5xA1 HIS 185 HE1 0.14 -0.10 -0.62 -0.04 7.75 7.14 1o5xA1 LYS 186 H 0.09 0.62 -0.17 -0.55 8.42 8.41 1o5xA1 LYS 186 HA 0.06 0.08 0.46 -0.75 4.32 4.16 1o5xA1 LYS 186 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 1o5xA1 LYS 186 HB3 0.03 0.08 0.11 -0.04 1.79 1.97 1o5xA1 LYS 186 HG2 0.01 -0.04 -0.13 -0.04 1.46 1.26 1o5xA1 LYS 186 HG3 0.02 0.02 0.04 -0.04 1.46 1.51 1o5xA1 LYS 186 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 1o5xA1 LYS 186 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1o5xA1 LYS 186 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1o5xA1 LYS 186 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1o5xA1 GLU 187 H 0.01 0.41 -0.23 -0.55 8.60 8.24 1o5xA1 GLU 187 HA -0.01 0.02 0.51 -0.75 4.29 4.06 1o5xA1 GLU 187 HB2 -0.03 0.09 0.18 -0.04 2.09 2.28 1o5xA1 GLU 187 HB3 -0.03 -0.10 0.01 -0.04 1.99 1.83 1o5xA1 GLU 187 HG2 -0.01 0.34 0.11 -0.04 2.34 2.73 1o5xA1 GLU 187 HG3 -0.02 -0.12 0.01 -0.04 2.34 2.16 1o5xA1 ILE 188 H -0.01 0.66 -0.08 -0.55 8.25 8.28 1o5xA1 ILE 188 HA -0.00 -0.05 0.43 -0.75 4.18 3.80 1o5xA1 ILE 188 HB 0.02 0.19 0.14 -0.04 1.89 2.20 1o5xA1 ILE 188 HG12 0.21 -0.08 -0.05 -0.04 1.49 1.53 1o5xA1 ILE 188 HG13 -0.02 0.06 -0.01 -0.04 1.21 1.20 1o5xA1 ILE 188 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.89 1o5xA1 ILE 188 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.59 1o5xA1 ARG 189 H 0.04 0.58 -0.17 -0.55 8.46 8.35 1o5xA1 ARG 189 HA 0.04 0.04 0.38 -0.75 4.34 4.05 1o5xA1 ARG 189 HB2 0.06 0.12 0.14 -0.04 1.90 2.18 1o5xA1 ARG 189 HB3 0.03 0.01 0.09 -0.04 1.80 1.90 1o5xA1 ARG 189 HG2 0.02 -0.16 -0.09 -0.04 1.67 1.40 1o5xA1 ARG 189 HG3 0.04 0.12 0.09 -0.04 1.67 1.89 1o5xA1 ARG 189 HD2 0.03 -0.12 -0.05 -0.04 3.22 3.05 1o5xA1 ARG 189 HD3 0.04 0.14 -0.07 -0.04 3.22 3.29 1o5xA1 LYS 190 H 0.01 0.49 -0.20 -0.55 8.42 8.16 1o5xA1 LYS 190 HA -0.01 0.00 0.51 -0.75 4.32 4.06 1o5xA1 LYS 190 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1o5xA1 LYS 190 HB3 -0.01 0.12 0.17 -0.04 1.79 2.02 1o5xA1 LYS 190 HG2 -0.02 -0.02 -0.24 -0.04 1.46 1.14 1o5xA1 LYS 190 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 1o5xA1 LYS 190 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1o5xA1 LYS 190 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1o5xA1 LYS 190 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1o5xA1 LYS 190 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1o5xA1 ILE 191 H -0.02 0.54 -0.16 -0.55 8.25 8.06 1o5xA1 ILE 191 HA -0.04 -0.02 0.41 -0.75 4.18 3.78 1o5xA1 ILE 191 HB -0.06 0.17 0.17 -0.04 1.89 2.12 1o5xA1 ILE 191 HG12 -0.06 -0.06 0.01 -0.04 1.49 1.35 1o5xA1 ILE 191 HG13 -0.04 0.08 0.04 -0.04 1.21 1.25 1o5xA1 ILE 191 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1o5xA1 ILE 191 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.60 1o5xA1 VAL 192 H -0.01 0.60 -0.14 -0.55 8.24 8.14 1o5xA1 VAL 192 HA -0.01 -0.00 0.41 -0.75 4.13 3.77 1o5xA1 VAL 192 HB 0.03 0.16 0.15 -0.04 2.12 2.41 1o5xA1 VAL 192 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.85 1o5xA1 VAL 192 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 1o5xA1 LYS 193 H -0.02 0.64 -0.13 -0.55 8.42 8.35 1o5xA1 LYS 193 HA -0.07 0.08 0.20 -0.75 4.32 3.78 1o5xA1 LYS 193 HB2 -0.03 0.07 0.10 -0.04 1.87 1.98 1o5xA1 LYS 193 HB3 -0.03 0.14 0.15 -0.04 1.79 2.02 1o5xA1 LYS 193 HG2 -0.03 -0.01 -0.27 -0.04 1.46 1.11 1o5xA1 LYS 193 HG3 -0.04 -0.15 -0.07 -0.04 1.46 1.15 1o5xA1 LYS 193 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 1o5xA1 LYS 193 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 1o5xA1 LYS 193 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1o5xA1 LYS 193 HE3 -0.02 0.11 -0.02 -0.04 2.99 3.02 1o5xA1 ASP 194 H -0.03 0.52 -0.25 -0.55 8.40 8.09 1o5xA1 ASP 194 HA -0.03 0.05 0.46 -0.75 4.63 4.35 1o5xA1 ASP 194 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 1o5xA1 ASP 194 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 1o5xA1 THR 195 H -0.04 0.39 -0.19 -0.55 8.28 7.89 1o5xA1 THR 195 HA -0.03 0.13 0.80 -0.75 4.39 4.53 1o5xA1 THR 195 HB -0.05 -0.07 0.02 -0.04 4.32 4.18 1o5xA1 THR 195 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.06 1o5xA1 CYS 196 H -0.04 0.32 -0.14 -0.55 8.50 8.09 1o5xA1 CYS 196 HA 0.01 0.16 0.82 -0.75 4.58 4.82 1o5xA1 CYS 196 HB2 -0.09 0.12 0.15 -0.04 2.97 3.10 1o5xA1 CYS 196 HB3 -0.09 -0.05 -0.00 -0.04 2.97 2.80 1o5xA1 GLY 197 H -0.10 0.36 0.23 -0.55 8.43 8.37 1o5xA1 GLY 197 HA2 -0.07 0.13 0.44 -0.51 4.01 4.00 1o5xA1 GLY 197 HA3 -0.10 0.05 0.56 -0.51 4.01 4.01 1o5xA1 GLU 198 H -0.06 0.18 0.20 -0.55 8.60 8.37 1o5xA1 GLU 198 HA -0.06 0.10 0.44 -0.75 4.29 4.02 1o5xA1 LYS 199 H -0.08 0.09 -0.02 -0.55 8.42 7.86 1o5xA1 LYS 199 HA -0.05 0.13 0.43 -0.75 4.32 4.07 1o5xA1 LYS 199 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 1o5xA1 LYS 199 HB3 -0.08 -0.02 0.04 -0.04 1.79 1.68 1o5xA1 LYS 199 HG2 -0.05 0.04 -0.19 -0.04 1.46 1.22 1o5xA1 LYS 199 HG3 -0.03 0.03 0.01 -0.04 1.46 1.44 1o5xA1 GLN 200 H -0.24 0.03 -0.40 -0.55 8.47 7.31 1o5xA1 GLN 200 HA -0.50 0.04 0.33 -0.75 4.36 3.47 1o5xA1 GLN 200 HB2 -0.59 0.10 -0.03 -0.04 2.15 1.58 1o5xA1 GLN 200 HB3 -2.30 0.04 -0.08 -0.04 2.02 -0.37 1o5xA1 GLN 200 HG2 -0.74 0.11 -0.09 -0.04 2.40 1.64 1o5xA1 GLN 200 HG3 -0.58 -0.02 -0.05 -0.04 2.39 1.70 1o5xA1 GLN 200 HE21 -0.07 -0.03 -0.03 -0.04 6.97 6.80 1o5xA1 GLN 200 HE22 -0.06 0.08 -0.04 -0.04 7.69 7.63 1o5xA1 ALA 201 H -0.19 0.45 -0.19 -0.55 8.40 7.92 1o5xA1 ALA 201 HA -0.03 0.01 0.32 -0.75 4.34 3.89 1o5xA1 ALA 201 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 1o5xA1 ASN 202 H -0.05 0.38 -0.23 -0.55 8.53 8.09 1o5xA1 ASN 202 HA 0.01 0.07 0.54 -0.75 4.76 4.63 1o5xA1 ASN 202 HB2 -0.02 0.01 0.11 -0.04 2.88 2.94 1o5xA1 ASN 202 HB3 0.00 0.00 0.08 -0.04 2.79 2.83 1o5xA1 ASN 202 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 1o5xA1 ASN 202 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1o5xA1 GLN 203 H -0.01 0.22 -0.37 -0.55 8.47 7.76 1o5xA1 GLN 203 HA 0.05 0.12 0.73 -0.75 4.36 4.50 1o5xA1 GLN 203 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 1o5xA1 GLN 203 HB3 0.15 -0.01 -0.22 -0.04 2.02 1.90 1o5xA1 GLN 203 HG2 0.07 0.01 -0.02 -0.04 2.40 2.42 1o5xA1 GLN 203 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.35 1o5xA1 GLN 203 HE21 0.11 -0.11 -0.05 -0.04 6.97 6.89 1o5xA1 GLN 203 HE22 0.10 0.07 -0.15 -0.04 7.69 7.67 1o5xA1 ILE 204 H 0.10 0.23 -0.09 -0.55 8.25 7.94 1o5xA1 ILE 204 HA 0.16 0.28 0.44 -0.75 4.18 4.30 1o5xA1 ILE 204 HB 0.38 -0.02 0.11 -0.04 1.89 2.32 1o5xA1 ILE 204 HG12 0.13 0.03 -0.10 -0.04 1.49 1.51 1o5xA1 ILE 204 HG13 0.14 0.28 0.16 -0.04 1.21 1.75 1o5xA1 ILE 204 HG23 0.13 -0.00 -0.04 -0.04 0.93 0.98 1o5xA1 ILE 204 HD13 0.22 -0.08 -0.11 -0.04 0.88 0.87 1o5xA1 ARG 205 H 0.06 0.19 0.27 -0.55 8.46 8.43 1o5xA1 ARG 205 HA 0.08 0.20 0.71 -0.75 4.34 4.58 1o5xA1 ARG 205 HB2 -0.07 -0.06 0.13 -0.04 1.90 1.86 1o5xA1 ARG 205 HB3 -0.03 -0.11 -0.14 -0.04 1.80 1.48 1o5xA1 ARG 205 HG2 0.13 0.07 0.00 -0.04 1.67 1.84 1o5xA1 ARG 205 HG3 0.12 0.03 -0.02 -0.04 1.67 1.77 1o5xA1 ARG 205 HD2 0.12 0.00 0.07 -0.04 3.22 3.37 1o5xA1 ARG 205 HD3 0.09 0.11 0.04 -0.04 3.22 3.42 1o5xA1 ILE 206 H 0.10 0.30 0.13 -0.55 8.25 8.23 1o5xA1 ILE 206 HA 0.04 0.13 0.82 -0.75 4.18 4.41 1o5xA1 ILE 206 HB 0.18 0.19 0.21 -0.04 1.89 2.44 1o5xA1 ILE 206 HG12 0.10 -0.06 -0.19 -0.04 1.49 1.30 1o5xA1 ILE 206 HG13 0.10 0.20 -0.34 -0.04 1.21 1.12 1o5xA1 ILE 206 HG23 -0.20 -0.06 -0.11 -0.04 0.93 0.52 1o5xA1 ILE 206 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.86 1o5xA1 LEU 207 H 0.01 0.84 0.19 -0.55 8.37 8.86 1o5xA1 LEU 207 HA 0.15 0.16 0.72 -0.75 4.35 4.62 1o5xA1 LEU 207 HB2 0.04 -0.14 -0.24 -0.04 1.64 1.25 1o5xA1 LEU 207 HB3 0.11 -0.07 -0.46 -0.04 1.64 1.18 1o5xA1 LEU 207 HG -0.09 0.18 -0.25 -0.04 1.64 1.44 1o5xA1 LEU 207 HD13 0.01 -0.01 -0.39 -0.04 0.93 0.50 1o5xA1 LEU 207 HD23 -0.02 0.02 -0.41 -0.04 0.89 0.43 1o5xA1 TYR 208 H 0.34 0.69 0.35 -0.55 8.29 9.12 1o5xA1 TYR 208 HA 0.35 0.07 0.84 -0.75 4.56 5.07 1o5xA1 TYR 208 HB2 0.13 0.06 0.12 -0.04 3.06 3.32 1o5xA1 TYR 208 HB3 0.27 0.08 0.20 -0.04 2.98 3.49 1o5xA1 TYR 208 HD2 0.23 0.06 -0.07 -0.04 7.15 7.33 1o5xA1 TYR 208 HE2 0.01 0.08 -0.19 -0.04 6.85 6.71 1o5xA1 GLY 209 H -0.43 0.67 0.33 -0.55 8.43 8.45 1o5xA1 GLY 209 HA2 -0.15 0.29 0.91 -0.51 4.01 4.55 1o5xA1 GLY 209 HA3 -0.24 -0.06 0.24 -0.51 4.01 3.44 1o5xA1 GLY 210 H -1.95 0.03 -0.02 -0.55 8.43 5.94 1o5xA1 GLY 210 HA2 -0.45 0.11 0.68 -0.51 4.01 3.83 1o5xA1 GLY 210 HA3 -0.63 -0.01 0.36 -0.51 4.01 3.22 1o5xA1 SER 211 H -0.09 0.12 0.13 -0.55 8.46 8.07 1o5xA1 SER 211 HA -0.03 -0.01 0.40 -0.75 4.49 4.10 1o5xA1 SER 211 HB2 -0.01 0.01 0.21 -0.04 3.95 4.11 1o5xA1 SER 211 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.84 1o5xA1 VAL 212 H -0.01 0.13 0.24 -0.55 8.24 8.05 1o5xA1 VAL 212 HA -0.05 0.17 0.86 -0.75 4.13 4.36 1o5xA1 VAL 212 HB -0.08 -0.07 0.04 -0.04 2.12 1.97 1o5xA1 VAL 212 HG13 -0.65 0.00 -0.19 -0.04 0.97 0.09 1o5xA1 VAL 212 HG23 0.12 0.11 -0.29 -0.04 0.95 0.84 1o5xA1 ASN 213 H -0.10 0.18 0.15 -0.55 8.53 8.22 1o5xA1 ASN 213 HA -0.02 0.20 0.68 -0.75 4.76 4.86 1o5xA1 ASN 213 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.95 1o5xA1 ASN 213 HB3 -0.01 0.10 -0.16 -0.04 2.79 2.68 1o5xA1 ASN 213 HD21 -0.02 0.09 -0.10 -0.04 7.03 6.96 1o5xA1 ASN 213 HD22 -0.01 0.04 -0.17 -0.04 7.74 7.55 1o5xA1 THR 214 H -0.01 0.20 0.11 -0.55 8.28 8.04 1o5xA1 THR 214 HA -0.05 0.14 0.37 -0.75 4.39 4.10 1o5xA1 THR 214 HB -0.01 0.10 0.03 -0.04 4.32 4.40 1o5xA1 THR 214 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 1o5xA1 GLU 215 H -0.03 -0.02 -0.32 -0.55 8.60 7.70 1o5xA1 GLU 215 HA -0.02 0.25 0.62 -0.75 4.29 4.39 1o5xA1 GLU 215 HB2 -0.02 -0.04 -0.02 -0.04 2.09 1.98 1o5xA1 GLU 215 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 1o5xA1 GLU 215 HG2 -0.01 -0.11 -0.02 -0.04 2.34 2.16 1o5xA1 GLU 215 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.33 1o5xA1 ASN 216 H -0.05 0.05 -0.16 -0.55 8.53 7.82 1o5xA1 ASN 216 HA -0.03 0.29 1.03 -0.75 4.76 5.29 1o5xA1 ASN 216 HB2 -0.05 0.02 0.12 -0.04 2.88 2.93 1o5xA1 ASN 216 HB3 -0.03 0.02 -0.04 -0.04 2.79 2.70 1o5xA1 ASN 216 HD21 0.00 0.38 0.10 -0.04 7.03 7.47 1o5xA1 ASN 216 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 1o5xA1 CYS 217 H -0.09 0.32 -0.07 -0.55 8.50 8.11 1o5xA1 CYS 217 HA -0.22 0.02 0.25 -0.75 4.58 3.87 1o5xA1 CYS 217 HB2 -0.19 0.11 0.02 -0.04 2.97 2.87 1o5xA1 CYS 217 HB3 -0.38 -0.04 0.05 -0.04 2.97 2.55 1o5xA1 SER 218 H -0.01 0.12 -0.25 -0.55 8.46 7.77 1o5xA1 SER 218 HA 0.05 0.20 0.35 -0.75 4.49 4.34 1o5xA1 SER 218 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1o5xA1 SER 218 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 1o5xA1 SER 219 H -0.01 0.08 -0.25 -0.55 8.46 7.73 1o5xA1 SER 219 HA -0.01 0.09 0.38 -0.75 4.49 4.19 1o5xA1 SER 219 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 1o5xA1 SER 219 HB3 -0.02 0.00 0.11 -0.04 3.93 3.99 1o5xA1 LEU 220 H 0.01 0.36 -0.28 -0.55 8.37 7.91 1o5xA1 LEU 220 HA -0.09 -0.03 0.62 -0.75 4.35 4.09 1o5xA1 LEU 220 HB2 0.17 0.11 0.12 -0.04 1.64 2.00 1o5xA1 LEU 220 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.63 1o5xA1 LEU 220 HG -0.13 -0.03 -0.01 -0.04 1.64 1.43 1o5xA1 LEU 220 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 1o5xA1 LEU 220 HD23 -0.57 -0.02 -0.01 -0.04 0.89 0.25 1o5xA1 ILE 221 H 0.12 0.54 0.04 -0.55 8.25 8.40 1o5xA1 ILE 221 HA -0.24 0.04 0.27 -0.75 4.18 3.49 1o5xA1 ILE 221 HB -0.07 -0.12 0.02 -0.04 1.89 1.67 1o5xA1 ILE 221 HG12 -0.42 0.02 -0.08 -0.04 1.49 0.97 1o5xA1 ILE 221 HG13 -0.56 0.09 -0.02 -0.04 1.21 0.69 1o5xA1 ILE 221 HG23 0.03 0.07 -0.08 -0.04 0.93 0.90 1o5xA1 ILE 221 HD13 -1.20 -0.00 -0.15 -0.04 0.88 -0.51 1o5xA1 GLN 222 H -0.00 0.29 -0.35 -0.55 8.47 7.86 1o5xA1 GLN 222 HA 0.04 0.12 0.41 -0.75 4.36 4.17 1o5xA1 GLN 222 HB2 0.00 -0.06 -0.12 -0.04 2.15 1.93 1o5xA1 GLN 222 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 1o5xA1 GLN 222 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 1o5xA1 GLN 222 HG3 0.01 0.64 0.15 -0.04 2.39 3.15 1o5xA1 GLN 222 HE21 0.00 -0.09 -0.09 -0.04 6.97 6.74 1o5xA1 GLN 222 HE22 0.01 0.01 -0.22 -0.04 7.69 7.45 1o5xA1 GLN 223 H -0.05 0.33 -0.41 -0.55 8.47 7.80 1o5xA1 GLN 223 HA -0.02 -0.05 0.53 -0.75 4.36 4.07 1o5xA1 GLN 223 HB2 -0.11 0.14 0.17 -0.04 2.15 2.31 1o5xA1 GLN 223 HB3 -0.06 -0.20 0.09 -0.04 2.02 1.80 1o5xA1 GLN 223 HG2 -0.06 0.27 0.18 -0.04 2.40 2.74 1o5xA1 GLN 223 HG3 -0.10 -0.07 0.07 -0.04 2.39 2.25 1o5xA1 GLN 223 HE21 -0.02 -0.07 -0.05 -0.04 6.97 6.80 1o5xA1 GLN 223 HE22 -0.04 0.15 -0.01 -0.04 7.69 7.74 1o5xA1 GLU 224 H 0.00 0.01 0.19 -0.55 8.60 8.26 1o5xA1 GLU 224 HA 0.04 0.21 0.22 -0.75 4.29 4.01 1o5xA1 GLU 224 HB2 0.02 -0.13 0.13 -0.04 2.09 2.07 1o5xA1 GLU 224 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1o5xA1 GLU 224 HG2 0.03 0.11 0.08 -0.04 2.34 2.51 1o5xA1 GLU 224 HG3 0.02 -0.04 0.12 -0.04 2.34 2.40 1o5xA1 ASP 225 H 0.01 -0.09 -0.26 -0.55 8.40 7.51 1o5xA1 ASP 225 HA 0.08 0.36 0.81 -0.75 4.63 5.13 1o5xA1 ASP 225 HB2 0.08 -0.10 -0.06 -0.04 2.71 2.60 1o5xA1 ASP 225 HB3 0.14 0.03 -0.09 -0.04 2.70 2.74 1o5xA1 ILE 226 H -0.04 0.39 -0.30 -0.55 8.25 7.74 1o5xA1 ILE 226 HA 0.00 0.13 0.89 -0.75 4.18 4.44 1o5xA1 ILE 226 HB -0.18 0.29 0.18 -0.04 1.89 2.15 1o5xA1 ILE 226 HG12 -1.32 -0.02 -0.14 -0.04 1.49 -0.02 1o5xA1 ILE 226 HG13 -0.33 -0.16 -0.12 -0.04 1.21 0.56 1o5xA1 ILE 226 HG23 -0.13 -0.08 -0.05 -0.04 0.93 0.63 1o5xA1 ILE 226 HD13 -0.31 -0.03 -0.00 -0.04 0.88 0.50 1o5xA1 ASP 227 H 0.06 0.58 0.30 -0.55 8.40 8.79 1o5xA1 ASP 227 HA -0.06 0.31 0.69 -0.75 4.63 4.81 1o5xA1 ASP 227 HB2 0.08 -0.14 -0.03 -0.04 2.71 2.58 1o5xA1 ASP 227 HB3 0.20 0.09 0.07 -0.04 2.70 3.02 1o5xA1 GLY 228 H -0.31 0.13 0.00 -0.55 8.43 7.71 1o5xA1 GLY 228 HA2 -1.00 0.01 0.26 -0.51 4.01 2.77 1o5xA1 GLY 228 HA3 -0.26 0.42 0.83 -0.51 4.01 4.49 1o5xA1 PHE 229 H -0.02 0.53 0.40 -0.55 8.34 8.69 1o5xA1 PHE 229 HA 0.13 0.19 1.00 -0.75 4.62 5.18 1o5xA1 PHE 229 HB2 0.12 -0.09 -0.22 -0.04 3.15 2.92 1o5xA1 PHE 229 HB3 0.14 0.10 0.02 -0.04 3.06 3.28 1o5xA1 PHE 229 HD2 0.08 0.00 -0.10 -0.04 7.28 7.22 1o5xA1 PHE 229 HE2 -0.07 0.07 -0.09 -0.04 7.38 7.25 1o5xA1 PHE 229 HZ -0.08 0.09 -0.09 -0.04 7.32 7.21 1o5xA1 LEU 230 H 0.17 0.47 0.08 -0.55 8.37 8.54 1o5xA1 LEU 230 HA 0.19 0.16 0.79 -0.75 4.35 4.74 1o5xA1 LEU 230 HB2 0.06 0.05 -0.12 -0.04 1.64 1.59 1o5xA1 LEU 230 HB3 0.03 -0.04 0.07 -0.04 1.64 1.65 1o5xA1 LEU 230 HG 0.06 -0.03 -0.27 -0.04 1.64 1.36 1o5xA1 LEU 230 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 1o5xA1 LEU 230 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1o5xA1 VAL 231 H 0.19 0.80 0.22 -0.55 8.24 8.90 1o5xA1 VAL 231 HA 0.09 0.07 0.62 -0.75 4.13 4.16 1o5xA1 VAL 231 HB 0.23 0.10 0.13 -0.04 2.12 2.53 1o5xA1 VAL 231 HG13 0.16 -0.03 -0.19 -0.04 0.97 0.87 1o5xA1 VAL 231 HG23 0.26 0.02 -0.20 -0.04 0.95 1.00 1o5xA1 GLY 232 H 0.06 0.09 0.17 -0.55 8.43 8.20 1o5xA1 GLY 232 HA2 0.08 0.38 0.70 -0.51 4.01 4.66 1o5xA1 GLY 232 HA3 0.07 -0.04 0.41 -0.51 4.01 3.94 1o5xA1 ASN 233 H 0.04 0.14 0.14 -0.55 8.53 8.31 1o5xA1 ASN 233 HA 0.03 0.14 0.27 -0.75 4.76 4.44 1o5xA1 ASN 233 HB2 0.02 -0.06 0.12 -0.04 2.88 2.92 1o5xA1 ASN 233 HB3 0.01 0.04 -0.03 -0.04 2.79 2.77 1o5xA1 ASN 233 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 1o5xA1 ASN 233 HD22 0.01 -0.01 0.01 -0.04 7.74 7.72 1o5xA1 ALA 234 H 0.05 0.08 -0.27 -0.55 8.40 7.71 1o5xA1 ALA 234 HA 0.06 0.04 0.41 -0.75 4.34 4.10 1o5xA1 ALA 234 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 1o5xA1 SER 235 H 0.05 0.58 -0.50 -0.55 8.46 8.05 1o5xA1 SER 235 HA -0.28 0.08 0.50 -0.75 4.49 4.04 1o5xA1 SER 235 HB2 -0.78 -0.02 0.06 -0.04 3.95 3.17 1o5xA1 SER 235 HB3 -0.25 -0.07 -0.04 -0.04 3.93 3.53 1o5xA1 LEU 236 H 0.02 0.45 -0.43 -0.55 8.37 7.87 1o5xA1 LEU 236 HA -0.34 0.14 0.57 -0.75 4.35 3.97 1o5xA1 LEU 236 HB2 -0.08 0.14 0.05 -0.04 1.64 1.72 1o5xA1 LEU 236 HB3 -0.22 -0.08 0.09 -0.04 1.64 1.39 1o5xA1 LEU 236 HG -0.04 0.03 -0.17 -0.04 1.64 1.41 1o5xA1 LEU 236 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1o5xA1 LEU 236 HD23 -0.62 0.02 -0.07 -0.04 0.89 0.17 1o5xA1 LYS 237 H 0.10 0.30 -0.38 -0.55 8.42 7.89 1o5xA1 LYS 237 HA 0.01 0.18 0.80 -0.75 4.32 4.55 1o5xA1 LYS 237 HB2 0.11 0.14 0.08 -0.04 1.87 2.16 1o5xA1 LYS 237 HB3 0.07 -0.14 0.05 -0.04 1.79 1.73 1o5xA1 LYS 237 HG2 0.00 0.05 -0.07 -0.04 1.46 1.40 1o5xA1 LYS 237 HG3 0.02 0.09 -0.10 -0.04 1.46 1.43 1o5xA1 LYS 237 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 1o5xA1 LYS 237 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1o5xA1 LYS 237 HE2 0.00 0.04 -0.07 -0.04 2.99 2.93 1o5xA1 LYS 237 HE3 0.02 -0.02 -0.16 -0.04 2.99 2.79 1o5xA1 GLU 238 H 0.06 0.18 0.14 -0.55 8.60 8.43 1o5xA1 GLU 238 HA 0.28 0.19 0.35 -0.75 4.29 4.35 1o5xA1 GLU 238 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 1o5xA1 GLU 238 HB3 0.11 0.07 0.06 -0.04 1.99 2.19 1o5xA1 GLU 238 HG2 0.02 0.09 0.04 -0.04 2.34 2.46 1o5xA1 GLU 238 HG3 0.00 -0.06 0.07 -0.04 2.34 2.32 1o5xA1 SER 239 H 0.11 0.04 -0.29 -0.55 8.46 7.77 1o5xA1 SER 239 HA 0.08 0.14 0.40 -0.75 4.49 4.36 1o5xA1 SER 239 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 1o5xA1 SER 239 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1o5xA1 PHE 240 H 0.33 0.63 -0.51 -0.55 8.34 8.24 1o5xA1 PHE 240 HA 0.00 -0.09 0.44 -0.75 4.62 4.22 1o5xA1 PHE 240 HB2 0.16 0.13 0.13 -0.04 3.15 3.54 1o5xA1 PHE 240 HB3 0.00 0.10 -0.04 -0.04 3.06 3.09 1o5xA1 PHE 240 HD2 -0.58 -0.01 -0.20 -0.04 7.28 6.45 1o5xA1 PHE 240 HE2 -0.12 0.03 -0.19 -0.04 7.38 7.05 1o5xA1 PHE 240 HZ -0.02 0.02 -0.47 -0.04 7.32 6.82 1o5xA1 VAL 241 H 0.10 0.49 -0.30 -0.55 8.24 7.98 1o5xA1 VAL 241 HA -0.25 0.08 0.39 -0.75 4.13 3.61 1o5xA1 VAL 241 HB 0.01 0.01 0.03 -0.04 2.12 2.13 1o5xA1 VAL 241 HG13 0.15 0.07 0.02 -0.04 0.97 1.17 1o5xA1 VAL 241 HG23 0.06 0.03 -0.05 -0.04 0.95 0.94 1o5xA1 ASP 242 H -0.03 0.41 -0.28 -0.55 8.40 7.95 1o5xA1 ASP 242 HA -0.05 0.11 0.50 -0.75 4.63 4.44 1o5xA1 ASP 242 HB2 -0.01 0.07 0.11 -0.04 2.71 2.83 1o5xA1 ASP 242 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.65 1o5xA1 ILE 243 H -0.16 0.24 -0.20 -0.55 8.25 7.58 1o5xA1 ILE 243 HA -0.10 0.01 0.56 -0.75 4.18 3.89 1o5xA1 ILE 243 HB -0.40 0.19 0.05 -0.04 1.89 1.69 1o5xA1 ILE 243 HG12 -0.11 -0.02 -0.29 -0.04 1.49 1.02 1o5xA1 ILE 243 HG13 -0.05 0.03 -0.08 -0.04 1.21 1.07 1o5xA1 ILE 243 HG23 -0.18 -0.01 -0.20 -0.04 0.93 0.50 1o5xA1 ILE 243 HD13 0.07 -0.05 -0.26 -0.04 0.88 0.60 1o5xA1 ILE 244 H -0.52 0.50 -0.14 -0.55 8.25 7.53 1o5xA1 ILE 244 HA -0.27 0.04 0.39 -0.75 4.18 3.58 1o5xA1 ILE 244 HB -0.35 0.11 0.08 -0.04 1.89 1.69 1o5xA1 ILE 244 HG12 -0.54 0.00 -0.09 -0.04 1.49 0.83 1o5xA1 ILE 244 HG13 -1.19 -0.01 -0.07 -0.04 1.21 -0.10 1o5xA1 ILE 244 HG23 -0.50 0.01 -0.23 -0.04 0.93 0.17 1o5xA1 ILE 244 HD13 -0.34 -0.01 -0.12 -0.04 0.88 0.36 1o5xA1 LYS 245 H -0.14 0.51 -0.21 -0.55 8.42 8.02 1o5xA1 LYS 245 HA -0.05 0.03 0.34 -0.75 4.32 3.89 1o5xA1 LYS 245 HB2 -0.04 0.03 0.13 -0.04 1.87 1.95 1o5xA1 LYS 245 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.68 1o5xA1 LYS 245 HG2 -0.01 0.00 0.02 -0.04 1.46 1.42 1o5xA1 LYS 245 HG3 -0.05 0.26 0.04 -0.04 1.46 1.67 1o5xA1 LYS 245 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 1o5xA1 LYS 245 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 1o5xA1 LYS 245 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1o5xA1 LYS 245 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 1o5xA1 SER 246 H -0.03 0.31 -0.47 -0.55 8.46 7.72 1o5xA1 SER 246 HA 0.02 0.02 0.43 -0.75 4.49 4.21 1o5xA1 SER 246 HB2 0.06 -0.12 -0.03 -0.04 3.95 3.81 1o5xA1 SER 246 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1o5xA1 ALA 247 H -0.00 0.49 -0.54 -0.55 8.40 7.79 1o5xA1 ALA 247 HA 0.09 0.15 0.65 -0.75 4.34 4.48 1o5xA1 ALA 247 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 1o5xA1 MET 248 H 0.02 0.42 -0.42 -0.55 8.47 7.94 1o5xA1 MET 248 HA 0.03 0.19 0.52 -0.75 4.52 4.50 1o5xA1 MET 248 HB2 0.00 0.12 0.12 -0.04 2.15 2.36 1o5xA1 MET 248 HB3 0.02 -0.06 0.05 -0.04 2.03 2.00 1o5xA1 MET 248 HG2 -0.01 -0.03 -0.11 -0.04 2.63 2.43 1o5xA1 MET 248 HG3 -0.07 0.21 -0.21 -0.04 2.56 2.45 1o5xA1 MET 248 HE3 0.07 0.05 0.08 -0.04 2.10 2.26