============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 6 0.840 58.056 -35.683 -7.534 -99.200 -91.000 PHE 11 1.000 62.616 -36.004 -11.197 -99.200 -91.000 HIS 13 0.900 56.794 -38.645 -19.875 -99.200 -91.000 HIS 49 0.900 68.094 -16.284 -19.017 -99.200 -91.000 PHE 56 1.000 78.969 -19.371 -23.117 -99.200 -91.000 PHE 68 1.000 63.359 -27.125 -15.285 -99.200 -91.000 HIS 72 0.900 53.565 -31.910 -8.667 -99.200 -91.000 HIS 74 0.900 49.513 -35.934 -9.059 -99.200 -91.000 TYR 75 0.840 50.936 -25.897 -12.794 -99.200 -91.000 TYR 82 0.840 46.876 -27.049 -1.791 -99.200 -91.000 TYR 89 0.840 50.683 -27.499 -1.022 -99.200 -91.000 PHE 93 1.000 58.318 -32.241 -11.108 -99.200 -91.000 TYR 110 0.840 74.983 -30.944 -23.840 -99.200 -91.000 TYR 136 0.840 80.426 -27.902 -16.524 -99.200 -91.000 TYR 151 0.840 56.686 -2.662 -5.468 -99.200 -91.000 TYR 158 0.840 49.439 -9.232 -10.817 -99.200 -91.000 TYR 162 0.840 43.658 -8.089 -14.660 -99.200 -91.000 PHE 168 1.000 60.340 -10.730 -1.652 -99.200 -91.000 HIS 172 0.900 68.467 -11.623 2.712 -99.200 -91.000 PHE 186 1.000 79.961 -18.002 -8.058 -99.200 -91.000 TYR 192 0.840 77.018 -8.868 -18.020 -99.200 -91.000 TYR 200 0.840 83.559 -6.550 -10.236 -99.200 -91.000 PHE 217 1.000 71.396 -3.843 -4.865 -99.200 -91.000 PHE 218 1.000 71.655 0.156 -0.410 -99.200 -91.000 TRP 221 1.040 67.583 6.714 -7.953 -99.200 -91.000 TRP6 221 1.020 65.779 5.917 -9.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5tH1 MET 1 HA 0.04 -0.11 0.18 -0.75 4.52 3.88 2p5tH1 MET 1 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 2p5tH1 MET 1 HB3 0.03 0.03 0.08 -0.04 2.03 2.13 2p5tH1 MET 1 HG2 0.05 -0.05 -0.02 -0.04 2.63 2.56 2p5tH1 MET 1 HG3 0.06 -0.03 -0.01 -0.04 2.56 2.53 2p5tH1 MET 1 HE3 0.19 -0.03 -0.03 -0.04 2.10 2.19 2p5tH1 GLU 2 H 0.05 0.03 0.07 -0.55 8.60 8.20 2p5tH1 GLU 2 HA 0.04 0.14 0.59 -0.75 4.29 4.30 2p5tH1 GLU 2 HB2 0.07 -0.05 0.10 -0.04 2.09 2.17 2p5tH1 GLU 2 HB3 0.08 -0.16 0.16 -0.04 1.99 2.03 2p5tH1 GLU 2 HG2 0.04 0.08 0.06 -0.04 2.34 2.47 2p5tH1 GLU 2 HG3 0.04 0.04 0.06 -0.04 2.34 2.44 2p5tH1 ILE 3 H 0.06 0.09 0.16 -0.55 8.25 8.01 2p5tH1 ILE 3 HA 0.10 0.24 0.40 -0.75 4.18 4.16 2p5tH1 ILE 3 HB 0.02 -0.05 0.11 -0.04 1.89 1.92 2p5tH1 ILE 3 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 2p5tH1 ILE 3 HG13 -0.05 0.01 0.00 -0.04 1.21 1.13 2p5tH1 ILE 3 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 2p5tH1 ILE 3 HD13 -0.12 0.03 -0.07 -0.04 0.88 0.68 2p5tH1 GLN 4 H 0.14 -0.03 -0.04 -0.55 8.47 8.00 2p5tH1 GLN 4 HA 0.21 0.17 0.66 -0.75 4.36 4.65 2p5tH1 GLN 4 HB2 0.32 0.18 0.14 -0.04 2.15 2.75 2p5tH1 GLN 4 HB3 0.26 -0.06 0.08 -0.04 2.02 2.26 2p5tH1 GLN 4 HG2 0.21 0.04 -0.33 -0.04 2.40 2.27 2p5tH1 GLN 4 HG3 0.22 0.02 -0.01 -0.04 2.39 2.57 2p5tH1 GLN 4 HE21 0.13 0.01 0.01 -0.04 6.97 7.07 2p5tH1 GLN 4 HE22 0.13 0.03 -0.01 -0.04 7.69 7.80 2p5tH1 ASP 5 H 0.19 -0.06 -0.41 -0.55 8.40 7.58 2p5tH1 ASP 5 HA 0.04 0.02 0.46 -0.75 4.63 4.40 2p5tH1 ASP 5 HB2 0.10 0.12 -0.02 -0.04 2.71 2.86 2p5tH1 ASP 5 HB3 0.01 0.03 -0.08 -0.04 2.70 2.62 2p5tH1 TYR 6 H -0.45 0.17 0.16 -0.55 8.29 7.62 2p5tH1 TYR 6 HA 0.03 0.17 0.85 -0.75 4.56 4.86 2p5tH1 TYR 6 HB2 0.03 -0.00 0.03 -0.04 3.06 3.08 2p5tH1 TYR 6 HB3 -0.23 0.06 -0.02 -0.04 2.98 2.75 2p5tH1 TYR 6 HD2 0.11 0.20 -0.06 -0.04 7.15 7.35 2p5tH1 TYR 6 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.84 2p5tH1 THR 7 H 0.16 0.16 0.13 -0.55 8.28 8.18 2p5tH1 THR 7 HA 0.07 0.12 0.52 -0.75 4.39 4.35 2p5tH1 THR 7 HB 0.12 -0.39 0.07 -0.04 4.32 4.08 2p5tH1 THR 7 HG23 0.07 -0.04 0.13 -0.04 1.22 1.33 2p5tH1 ASP 8 H 0.06 0.20 0.22 -0.55 8.40 8.33 2p5tH1 ASP 8 HA 0.15 0.15 0.64 -0.75 4.63 4.81 2p5tH1 ASP 8 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 2p5tH1 ASP 8 HB3 0.04 -0.01 0.14 -0.04 2.70 2.83 2p5tH1 SER 9 H 0.09 0.07 -0.06 -0.55 8.46 8.02 2p5tH1 SER 9 HA 0.09 0.13 0.41 -0.75 4.49 4.36 2p5tH1 SER 9 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 2p5tH1 SER 9 HB3 0.06 -0.03 0.07 -0.04 3.93 3.99 2p5tH1 GLU 10 H 0.14 0.01 -0.28 -0.55 8.60 7.92 2p5tH1 GLU 10 HA 0.13 0.10 0.38 -0.75 4.29 4.14 2p5tH1 GLU 10 HB2 0.17 0.04 0.10 -0.04 2.09 2.36 2p5tH1 GLU 10 HB3 0.08 0.09 0.02 -0.04 1.99 2.14 2p5tH1 GLU 10 HG2 0.06 0.09 0.06 -0.04 2.34 2.50 2p5tH1 GLU 10 HG3 0.08 -0.10 0.05 -0.04 2.34 2.32 2p5tH1 PHE 11 H 0.36 0.36 -0.24 -0.55 8.34 8.26 2p5tH1 PHE 11 HA 0.09 0.07 0.47 -0.75 4.62 4.51 2p5tH1 PHE 11 HB2 0.30 0.05 0.09 -0.04 3.15 3.55 2p5tH1 PHE 11 HB3 0.12 0.04 0.15 -0.04 3.06 3.33 2p5tH1 PHE 11 HD2 -0.29 0.02 -0.17 -0.04 7.28 6.80 2p5tH1 PHE 11 HE2 -0.36 0.02 -0.11 -0.04 7.38 6.89 2p5tH1 PHE 11 HZ -0.24 0.11 -0.44 -0.04 7.32 6.71 2p5tH1 LYS 12 H 0.29 0.59 -0.04 -0.55 8.42 8.70 2p5tH1 LYS 12 HA 0.13 0.00 0.36 -0.75 4.32 4.06 2p5tH1 LYS 12 HB2 0.13 0.10 0.18 -0.04 1.87 2.23 2p5tH1 LYS 12 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.81 2p5tH1 LYS 12 HG2 0.11 -0.01 0.04 -0.04 1.46 1.56 2p5tH1 LYS 12 HG3 0.16 0.01 0.08 -0.04 1.46 1.67 2p5tH1 LYS 12 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.61 2p5tH1 LYS 12 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 2p5tH1 LYS 12 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2p5tH1 LYS 12 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 2p5tH1 HIS 13 H 0.16 0.49 -0.29 -0.55 8.41 8.23 2p5tH1 HIS 13 HA -0.02 -0.00 0.43 -0.75 4.63 4.29 2p5tH1 HIS 13 HB2 0.01 -0.01 0.10 -0.04 3.26 3.33 2p5tH1 HIS 13 HB3 0.01 0.08 0.19 -0.04 3.20 3.43 2p5tH1 HIS 13 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.90 2p5tH1 HIS 13 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 2p5tH1 ALA 14 H -0.04 0.65 0.02 -0.55 8.40 8.49 2p5tH1 ALA 14 HA -0.27 -0.01 0.48 -0.75 4.34 3.79 2p5tH1 ALA 14 HB3 -0.13 0.01 0.14 -0.04 1.41 1.39 2p5tH1 LEU 15 H -0.42 0.79 -0.06 -0.55 8.37 8.13 2p5tH1 LEU 15 HA -0.39 -0.03 0.40 -0.75 4.35 3.57 2p5tH1 LEU 15 HB2 -0.56 -0.03 0.03 -0.04 1.64 1.04 2p5tH1 LEU 15 HB3 -0.16 0.16 0.14 -0.04 1.64 1.74 2p5tH1 LEU 15 HG -0.08 0.03 -0.17 -0.04 1.64 1.37 2p5tH1 LEU 15 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.65 2p5tH1 LEU 15 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 2p5tH1 ALA 16 H -0.15 0.63 -0.14 -0.55 8.40 8.19 2p5tH1 ALA 16 HA -0.08 -0.03 0.34 -0.75 4.34 3.83 2p5tH1 ALA 16 HB3 -0.06 0.04 0.14 -0.04 1.41 1.49 2p5tH1 ARG 17 H -0.24 0.54 -0.07 -0.55 8.46 8.14 2p5tH1 ARG 17 HA -0.12 -0.02 0.41 -0.75 4.34 3.86 2p5tH1 ARG 17 HB2 -0.30 0.02 0.15 -0.04 1.90 1.73 2p5tH1 ARG 17 HB3 -0.22 0.25 0.20 -0.04 1.80 1.99 2p5tH1 ARG 17 HG2 -0.10 -0.02 -0.16 -0.04 1.67 1.35 2p5tH1 ARG 17 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.53 2p5tH1 ARG 17 HD2 -0.17 0.04 0.03 -0.04 3.22 3.09 2p5tH1 ARG 17 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.06 2p5tH1 ASN 18 H -0.19 0.44 -0.20 -0.55 8.53 8.03 2p5tH1 ASN 18 HA -0.10 -0.01 0.36 -0.75 4.76 4.26 2p5tH1 ASN 18 HB2 -0.28 0.10 0.16 -0.04 2.88 2.82 2p5tH1 ASN 18 HB3 -0.23 -0.05 0.00 -0.04 2.79 2.47 2p5tH1 ASN 18 HD21 -0.19 -0.12 -0.06 -0.04 7.03 6.61 2p5tH1 ASN 18 HD22 -0.31 0.27 -0.13 -0.04 7.74 7.54 2p5tH1 LEU 19 H -0.14 0.65 0.00 -0.55 8.37 8.33 2p5tH1 LEU 19 HA -0.12 -0.01 0.41 -0.75 4.35 3.88 2p5tH1 LEU 19 HB2 -0.08 0.13 0.16 -0.04 1.64 1.80 2p5tH1 LEU 19 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.49 2p5tH1 LEU 19 HG -0.12 -0.02 0.03 -0.04 1.64 1.48 2p5tH1 LEU 19 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2p5tH1 LEU 19 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2p5tH1 ARG 20 H -0.08 0.54 -0.10 -0.55 8.46 8.27 2p5tH1 ARG 20 HA -0.05 0.00 0.39 -0.75 4.34 3.93 2p5tH1 ARG 20 HB2 -0.04 -0.02 0.11 -0.04 1.90 1.90 2p5tH1 ARG 20 HB3 -0.06 0.12 0.17 -0.04 1.80 2.00 2p5tH1 ARG 20 HG2 -0.03 0.02 -0.19 -0.04 1.67 1.42 2p5tH1 ARG 20 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 2p5tH1 ARG 20 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 2p5tH1 ARG 20 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.15 2p5tH1 SER 21 H -0.07 0.56 -0.12 -0.55 8.46 8.29 2p5tH1 SER 21 HA -0.04 -0.04 0.17 -0.75 4.49 3.83 2p5tH1 SER 21 HB2 -0.06 0.29 0.18 -0.04 3.95 4.32 2p5tH1 SER 21 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.86 2p5tH1 LEU 22 H -0.08 0.77 0.05 -0.55 8.37 8.57 2p5tH1 LEU 22 HA -0.05 0.01 0.40 -0.75 4.35 3.96 2p5tH1 LEU 22 HB2 -0.11 0.07 0.06 -0.04 1.64 1.62 2p5tH1 LEU 22 HB3 -0.08 -0.07 0.01 -0.04 1.64 1.47 2p5tH1 LEU 22 HG -0.01 -0.03 0.08 -0.04 1.64 1.64 2p5tH1 LEU 22 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2p5tH1 LEU 22 HD23 0.04 -0.01 0.05 -0.04 0.89 0.93 2p5tH1 THR 23 H -0.13 0.40 -0.30 -0.55 8.28 7.70 2p5tH1 THR 23 HA -0.33 -0.02 0.31 -0.75 4.39 3.59 2p5tH1 THR 23 HB -0.10 0.23 0.15 -0.04 4.32 4.56 2p5tH1 THR 23 HG23 -0.00 -0.05 -0.10 -0.04 1.22 1.02 2p5tH1 ARG 24 H -0.05 0.31 -0.34 -0.55 8.46 7.83 2p5tH1 ARG 24 HA -0.00 -0.11 0.26 -0.75 4.34 3.74 2p5tH1 ARG 24 HB2 -0.01 0.06 0.10 -0.04 1.90 2.01 2p5tH1 ARG 24 HB3 -0.00 -0.09 0.02 -0.04 1.80 1.68 2p5tH1 ARG 24 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.59 2p5tH1 ARG 24 HG3 -0.03 0.30 0.13 -0.04 1.67 2.03 2p5tH1 ARG 24 HD2 -0.02 -0.06 0.00 -0.04 3.22 3.10 2p5tH1 ARG 24 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2p5tH1 GLY 25 H 0.03 0.05 0.20 -0.55 8.43 8.16 2p5tH1 GLY 25 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 2p5tH1 GLY 25 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 2p5tH1 LYS 26 H 0.07 0.41 -0.08 -0.55 8.42 8.27 2p5tH1 LYS 26 HA 0.11 0.13 0.73 -0.75 4.32 4.54 2p5tH1 LYS 26 HB2 0.04 0.26 -0.00 -0.04 1.87 2.12 2p5tH1 LYS 26 HB3 0.31 -0.09 -0.08 -0.04 1.79 1.89 2p5tH1 LYS 26 HG2 0.03 -0.16 -0.25 -0.04 1.46 1.05 2p5tH1 LYS 26 HG3 0.07 0.02 0.03 -0.04 1.46 1.54 2p5tH1 LYS 26 HD2 0.01 0.14 -0.43 -0.04 1.69 1.36 2p5tH1 LYS 26 HD3 -0.04 0.15 -0.19 -0.04 1.68 1.56 2p5tH1 LYS 26 HE2 -0.02 -0.09 0.03 -0.04 2.99 2.86 2p5tH1 LYS 26 HE3 -0.03 -0.14 -0.12 -0.04 2.99 2.66 2p5tH1 LYS 27 H 0.14 0.28 0.17 -0.55 8.42 8.45 2p5tH1 LYS 27 HA 0.04 0.12 0.75 -0.75 4.32 4.48 2p5tH1 LYS 27 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.85 2p5tH1 LYS 27 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 2p5tH1 LYS 27 HG2 0.03 0.01 0.03 -0.04 1.46 1.48 2p5tH1 LYS 27 HG3 0.05 0.00 -0.45 -0.04 1.46 1.03 2p5tH1 LYS 27 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.57 2p5tH1 LYS 27 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 2p5tH1 LYS 27 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 2p5tH1 LYS 27 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2p5tH1 SER 28 H -0.23 0.10 0.11 -0.55 8.46 7.89 2p5tH1 SER 28 HA -0.32 0.10 0.55 -0.75 4.49 4.07 2p5tH1 SER 28 HB2 -0.25 0.17 -0.00 -0.04 3.95 3.82 2p5tH1 SER 28 HB3 -0.72 -0.04 -0.18 -0.04 3.93 2.95 2p5tH1 SER 29 H -0.10 0.53 0.26 -0.55 8.46 8.61 2p5tH1 SER 29 HA -0.05 0.06 0.71 -0.75 4.49 4.46 2p5tH1 SER 29 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 2p5tH1 SER 29 HB3 -0.04 0.03 -0.10 -0.04 3.93 3.77 2p5tH1 LYS 30 H -0.05 0.08 0.15 -0.55 8.42 8.05 2p5tH1 LYS 30 HA -0.07 0.15 0.62 -0.75 4.32 4.28 2p5tH1 LYS 30 HB2 -0.04 -0.07 0.16 -0.04 1.87 1.88 2p5tH1 LYS 30 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 2p5tH1 LYS 30 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 2p5tH1 LYS 30 HG3 -0.04 0.03 0.03 -0.04 1.46 1.43 2p5tH1 LYS 30 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.65 2p5tH1 LYS 30 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.63 2p5tH1 LYS 30 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 2p5tH1 LYS 30 HE3 -0.03 0.04 0.02 -0.04 2.99 2.98 2p5tH1 GLN 31 H -0.05 -0.00 -0.11 -0.55 8.47 7.76 2p5tH1 GLN 31 HA -0.09 0.35 0.87 -0.75 4.36 4.74 2p5tH1 GLN 31 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 2p5tH1 GLN 31 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 2p5tH1 GLN 31 HG2 -0.02 -0.01 0.17 -0.04 2.40 2.49 2p5tH1 GLN 31 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 2p5tH1 GLN 31 HE21 -0.03 -0.01 0.04 -0.04 6.97 6.94 2p5tH1 GLN 31 HE22 -0.03 0.02 0.06 -0.04 7.69 7.70 2p5tH1 PRO 32 HA -0.06 -0.02 0.44 -0.51 4.44 4.29 2p5tH1 PRO 32 HB2 -1.22 -0.03 -0.22 -0.04 2.28 0.77 2p5tH1 PRO 32 HB3 -0.25 0.17 -0.10 -0.04 2.02 1.80 2p5tH1 PRO 32 HG2 -0.82 0.04 -0.06 -0.04 2.03 1.15 2p5tH1 PRO 32 HG3 -0.30 0.30 0.03 -0.04 2.03 2.02 2p5tH1 PRO 32 HD2 -0.31 0.16 0.08 -0.04 3.68 3.57 2p5tH1 PRO 32 HD3 -0.19 0.36 -0.30 -0.04 3.65 3.49 2p5tH1 ILE 33 H 0.14 0.14 0.26 -0.55 8.25 8.23 2p5tH1 ILE 33 HA 0.17 0.26 0.99 -0.75 4.18 4.85 2p5tH1 ILE 33 HB 0.35 -0.06 0.12 -0.04 1.89 2.26 2p5tH1 ILE 33 HG12 0.13 -0.03 -0.02 -0.04 1.49 1.54 2p5tH1 ILE 33 HG13 0.10 0.07 -0.29 -0.04 1.21 1.05 2p5tH1 ILE 33 HG23 0.21 0.00 -0.16 -0.04 0.93 0.94 2p5tH1 ILE 33 HD13 0.13 -0.01 -0.01 -0.04 0.88 0.94 2p5tH1 ALA 34 H 0.25 0.53 0.20 -0.55 8.40 8.83 2p5tH1 ALA 34 HA 0.08 0.29 0.95 -0.75 4.34 4.91 2p5tH1 ALA 34 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2p5tH1 ILE 35 H -0.00 0.70 0.29 -0.55 8.25 8.69 2p5tH1 ILE 35 HA 0.07 0.20 1.10 -0.75 4.18 4.80 2p5tH1 ILE 35 HB -0.05 -0.06 0.11 -0.04 1.89 1.85 2p5tH1 ILE 35 HG12 0.10 0.04 -0.27 -0.04 1.49 1.32 2p5tH1 ILE 35 HG13 0.00 0.07 -0.30 -0.04 1.21 0.93 2p5tH1 ILE 35 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 2p5tH1 ILE 35 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.80 2p5tH1 LEU 36 H 0.10 0.58 0.30 -0.55 8.37 8.80 2p5tH1 LEU 36 HA 0.04 0.18 0.83 -0.75 4.35 4.65 2p5tH1 LEU 36 HB2 0.13 -0.04 0.12 -0.04 1.64 1.80 2p5tH1 LEU 36 HB3 0.11 -0.01 0.07 -0.04 1.64 1.76 2p5tH1 LEU 36 HG 0.32 0.07 0.02 -0.04 1.64 2.01 2p5tH1 LEU 36 HD13 0.26 -0.01 0.01 -0.04 0.93 1.15 2p5tH1 LEU 36 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.79 2p5tH1 LEU 37 H 0.03 0.52 0.24 -0.55 8.37 8.60 2p5tH1 LEU 37 HA 0.01 0.36 0.99 -0.75 4.35 4.95 2p5tH1 LEU 37 HB2 0.05 -0.21 0.13 -0.04 1.64 1.57 2p5tH1 LEU 37 HB3 0.05 -0.01 0.09 -0.04 1.64 1.73 2p5tH1 LEU 37 HG 0.00 0.04 -0.25 -0.04 1.64 1.40 2p5tH1 LEU 37 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.89 2p5tH1 LEU 37 HD23 -0.01 0.01 -0.35 -0.04 0.89 0.50 2p5tH1 GLY 38 H 0.02 0.45 0.35 -0.55 8.43 8.71 2p5tH1 GLY 38 HA2 0.04 0.02 0.16 -0.51 4.01 3.72 2p5tH1 GLY 38 HA3 0.03 -0.01 0.13 -0.51 4.01 3.65 2p5tH1 GLY 39 H 0.06 0.56 0.24 -0.55 8.43 8.75 2p5tH1 GLY 39 HA2 0.10 -0.04 0.38 -0.51 4.01 3.94 2p5tH1 GLY 39 HA3 0.07 0.27 0.99 -0.51 4.01 4.82 2p5tH1 GLN 40 H 0.09 0.19 0.21 -0.55 8.47 8.41 2p5tH1 GLN 40 HA 0.04 -0.00 0.47 -0.75 4.36 4.12 2p5tH1 GLN 40 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 2p5tH1 GLN 40 HB3 0.02 -0.12 0.08 -0.04 2.02 1.95 2p5tH1 GLN 40 HG2 -0.09 0.07 0.10 -0.04 2.40 2.44 2p5tH1 GLN 40 HG3 -0.04 -0.03 0.10 -0.04 2.39 2.38 2p5tH1 GLN 40 HE21 -0.07 0.50 -0.06 -0.04 6.97 7.29 2p5tH1 GLN 40 HE22 -0.16 -0.04 0.09 -0.04 7.69 7.54 2p5tH1 SER 41 H 0.08 0.15 0.23 -0.55 8.46 8.37 2p5tH1 SER 41 HA 0.04 0.18 0.54 -0.75 4.49 4.50 2p5tH1 SER 41 HB2 0.06 0.05 0.15 -0.04 3.95 4.16 2p5tH1 SER 41 HB3 0.11 -0.04 0.18 -0.04 3.93 4.13 2p5tH1 GLY 42 H 0.05 -0.03 -0.25 -0.55 8.43 7.65 2p5tH1 GLY 42 HA2 0.03 0.26 0.78 -0.51 4.01 4.57 2p5tH1 GLY 42 HA3 0.05 0.17 0.31 -0.51 4.01 4.03 2p5tH1 ALA 43 H 0.03 0.34 -0.43 -0.55 8.40 7.79 2p5tH1 ALA 43 HA 0.02 0.12 0.35 -0.75 4.34 4.07 2p5tH1 ALA 43 HB3 0.04 0.01 -0.09 -0.04 1.41 1.33 2p5tH1 GLY 44 H 0.01 0.04 -0.37 -0.55 8.43 7.56 2p5tH1 GLY 44 HA2 -0.01 0.06 0.19 -0.51 4.01 3.73 2p5tH1 GLY 44 HA3 -0.00 0.22 0.57 -0.51 4.01 4.29 2p5tH1 LYS 45 H -0.01 0.16 0.01 -0.55 8.42 8.03 2p5tH1 LYS 45 HA 0.02 0.10 0.32 -0.75 4.32 4.01 2p5tH1 LYS 45 HB2 -0.03 0.01 0.01 -0.04 1.87 1.82 2p5tH1 LYS 45 HB3 0.03 0.03 0.00 -0.04 1.79 1.81 2p5tH1 LYS 45 HG2 0.04 0.04 -0.08 -0.04 1.46 1.42 2p5tH1 LYS 45 HG3 0.02 0.02 -0.06 -0.04 1.46 1.40 2p5tH1 LYS 45 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.55 2p5tH1 LYS 45 HD3 0.04 0.08 -0.07 -0.04 1.68 1.69 2p5tH1 LYS 45 HE2 0.04 0.11 -0.09 -0.04 2.99 3.02 2p5tH1 LYS 45 HE3 0.03 0.04 -0.22 -0.04 2.99 2.81 2p5tH1 THR 46 H -0.07 0.06 -0.45 -0.55 8.28 7.27 2p5tH1 THR 46 HA -0.28 0.08 0.42 -0.75 4.39 3.85 2p5tH1 THR 46 HB -0.07 -0.01 -0.03 -0.04 4.32 4.17 2p5tH1 THR 46 HG23 -0.06 0.03 -0.12 -0.04 1.22 1.03 2p5tH1 THR 47 H -0.02 0.46 -0.34 -0.55 8.28 7.83 2p5tH1 THR 47 HA -0.02 0.08 0.37 -0.75 4.39 4.07 2p5tH1 THR 47 HB 0.00 0.09 0.04 -0.04 4.32 4.41 2p5tH1 THR 47 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 2p5tH1 ILE 48 H 0.00 0.22 -0.34 -0.55 8.25 7.58 2p5tH1 ILE 48 HA -0.25 0.07 0.32 -0.75 4.18 3.57 2p5tH1 ILE 48 HB 0.04 0.13 0.01 -0.04 1.89 2.03 2p5tH1 ILE 48 HG12 -0.17 0.01 -0.16 -0.04 1.49 1.13 2p5tH1 ILE 48 HG13 -0.03 -0.05 -0.18 -0.04 1.21 0.91 2p5tH1 ILE 48 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 2p5tH1 ILE 48 HD13 0.10 0.02 -0.42 -0.04 0.88 0.54 2p5tH1 HIS 49 H 0.23 0.28 -0.22 -0.55 8.41 8.15 2p5tH1 HIS 49 HA -0.05 0.04 0.45 -0.75 4.63 4.31 2p5tH1 HIS 49 HB2 -0.04 0.17 0.16 -0.04 3.26 3.52 2p5tH1 HIS 49 HB3 -0.04 0.03 -0.06 -0.04 3.20 3.09 2p5tH1 HIS 49 HD2 -0.04 0.08 -0.03 -0.04 6.97 6.93 2p5tH1 HIS 49 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.54 2p5tH1 ARG 50 H 0.04 0.47 -0.25 -0.55 8.46 8.17 2p5tH1 ARG 50 HA 0.02 0.04 0.34 -0.75 4.34 3.98 2p5tH1 ARG 50 HB2 0.00 0.08 0.15 -0.04 1.90 2.09 2p5tH1 ARG 50 HB3 -0.02 0.06 0.02 -0.04 1.80 1.83 2p5tH1 ARG 50 HG2 0.00 0.01 -0.01 -0.04 1.67 1.62 2p5tH1 ARG 50 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 2p5tH1 ARG 50 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 2p5tH1 ARG 50 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.09 2p5tH1 ILE 51 H -0.08 0.39 -0.17 -0.55 8.25 7.84 2p5tH1 ILE 51 HA -0.05 0.06 0.41 -0.75 4.18 3.85 2p5tH1 ILE 51 HB -0.32 0.02 0.11 -0.04 1.89 1.66 2p5tH1 ILE 51 HG12 -0.09 0.03 0.02 -0.04 1.49 1.41 2p5tH1 ILE 51 HG13 -0.11 0.06 0.04 -0.04 1.21 1.16 2p5tH1 ILE 51 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.46 2p5tH1 ILE 51 HD13 -0.34 -0.06 -0.14 -0.04 0.88 0.30 2p5tH1 LYS 52 H -0.06 0.50 -0.19 -0.55 8.42 8.11 2p5tH1 LYS 52 HA 0.11 0.07 0.43 -0.75 4.32 4.19 2p5tH1 LYS 52 HB2 -0.10 0.07 0.06 -0.04 1.87 1.86 2p5tH1 LYS 52 HB3 -0.05 -0.01 -0.08 -0.04 1.79 1.61 2p5tH1 LYS 52 HG2 -0.11 0.05 -0.05 -0.04 1.46 1.32 2p5tH1 LYS 52 HG3 -0.03 -0.04 -0.11 -0.04 1.46 1.23 2p5tH1 LYS 52 HD2 0.24 0.03 -0.09 -0.04 1.69 1.84 2p5tH1 LYS 52 HD3 0.08 0.02 -0.20 -0.04 1.68 1.54 2p5tH1 LYS 52 HE2 0.04 -0.05 -0.13 -0.04 2.99 2.81 2p5tH1 LYS 52 HE3 0.12 -0.02 -0.14 -0.04 2.99 2.91 2p5tH1 GLN 53 H -0.01 0.63 -0.05 -0.55 8.47 8.49 2p5tH1 GLN 53 HA 0.04 0.02 0.56 -0.75 4.36 4.22 2p5tH1 GLN 53 HB2 0.01 0.15 0.13 -0.04 2.15 2.40 2p5tH1 GLN 53 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.95 2p5tH1 GLN 53 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.31 2p5tH1 GLN 53 HG3 0.00 -0.02 -0.00 -0.04 2.39 2.33 2p5tH1 GLN 53 HE21 -0.03 0.33 0.08 -0.04 6.97 7.31 2p5tH1 GLN 53 HE22 -0.03 -0.12 0.01 -0.04 7.69 7.51 2p5tH1 LYS 54 H 0.03 0.46 -0.22 -0.55 8.42 8.13 2p5tH1 LYS 54 HA 0.03 0.02 0.45 -0.75 4.32 4.06 2p5tH1 LYS 54 HB2 0.01 0.10 0.15 -0.04 1.87 2.09 2p5tH1 LYS 54 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2p5tH1 LYS 54 HG2 0.01 -0.07 0.05 -0.04 1.46 1.41 2p5tH1 LYS 54 HG3 0.01 0.31 0.16 -0.04 1.46 1.90 2p5tH1 LYS 54 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2p5tH1 LYS 54 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2p5tH1 LYS 54 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2p5tH1 LYS 54 HE3 -0.00 -0.07 -0.12 -0.04 2.99 2.76 2p5tH1 GLU 55 H 0.08 0.31 -0.33 -0.55 8.60 8.11 2p5tH1 GLU 55 HA -0.01 0.02 0.33 -0.75 4.29 3.88 2p5tH1 GLU 55 HB2 0.05 0.08 0.12 -0.04 2.09 2.30 2p5tH1 GLU 55 HB3 0.22 0.06 0.13 -0.04 1.99 2.35 2p5tH1 GLU 55 HG2 -0.27 0.02 -0.17 -0.04 2.34 1.87 2p5tH1 GLU 55 HG3 -0.10 -0.01 0.03 -0.04 2.34 2.22 2p5tH1 PHE 56 H 0.33 0.44 -0.16 -0.55 8.34 8.39 2p5tH1 PHE 56 HA 0.01 0.15 0.62 -0.75 4.62 4.64 2p5tH1 PHE 56 HB2 0.00 0.04 -0.01 -0.04 3.15 3.14 2p5tH1 PHE 56 HB3 0.01 -0.06 -0.07 -0.04 3.06 2.90 2p5tH1 PHE 56 HD2 0.01 0.16 -0.01 -0.04 7.28 7.40 2p5tH1 PHE 56 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 2p5tH1 PHE 56 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 2p5tH1 GLN 57 H 0.09 0.27 -0.58 -0.55 8.47 7.70 2p5tH1 GLN 57 HA 0.05 0.05 0.33 -0.75 4.36 4.03 2p5tH1 GLN 57 HB2 0.04 0.10 0.12 -0.04 2.15 2.37 2p5tH1 GLN 57 HB3 0.03 -0.06 0.17 -0.04 2.02 2.11 2p5tH1 GLN 57 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 2p5tH1 GLN 57 HG3 0.01 0.04 -0.36 -0.04 2.39 2.03 2p5tH1 GLN 57 HE21 -0.00 -0.06 0.00 -0.04 6.97 6.88 2p5tH1 GLN 57 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 2p5tH1 GLY 58 H 0.08 0.32 -0.03 -0.55 8.43 8.25 2p5tH1 GLY 58 HA2 0.04 -0.07 0.34 -0.51 4.01 3.80 2p5tH1 GLY 58 HA3 0.04 0.12 0.45 -0.51 4.01 4.11 2p5tH1 ASN 59 H 0.14 0.30 -0.68 -0.55 8.53 7.74 2p5tH1 ASN 59 HA 0.09 0.26 0.79 -0.75 4.76 5.15 2p5tH1 ASN 59 HB2 0.10 0.09 0.07 -0.04 2.88 3.10 2p5tH1 ASN 59 HB3 0.20 0.01 0.19 -0.04 2.79 3.14 2p5tH1 ASN 59 HD21 0.07 0.03 -0.01 -0.04 7.03 7.08 2p5tH1 ASN 59 HD22 0.11 -0.01 0.07 -0.04 7.74 7.87 2p5tH1 ILE 60 H 0.00 0.27 -0.49 -0.55 8.25 7.48 2p5tH1 ILE 60 HA -0.09 0.23 0.81 -0.75 4.18 4.37 2p5tH1 ILE 60 HB -0.72 0.03 -0.29 -0.04 1.89 0.87 2p5tH1 ILE 60 HG12 -0.30 -0.09 -0.47 -0.04 1.49 0.60 2p5tH1 ILE 60 HG13 -0.32 0.06 -0.54 -0.04 1.21 0.36 2p5tH1 ILE 60 HG23 -0.18 -0.04 -0.26 -0.04 0.93 0.41 2p5tH1 ILE 60 HD13 -0.96 0.01 -0.30 -0.04 0.88 -0.41 2p5tH1 VAL 61 H -0.06 0.78 0.20 -0.55 8.24 8.61 2p5tH1 VAL 61 HA -0.06 0.22 0.82 -0.75 4.13 4.36 2p5tH1 VAL 61 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 2p5tH1 VAL 61 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 2p5tH1 VAL 61 HG23 -0.11 0.06 -0.15 -0.04 0.95 0.71 2p5tH1 ILE 62 H -0.05 0.26 0.16 -0.55 8.25 8.07 2p5tH1 ILE 62 HA -0.11 0.21 0.79 -0.75 4.18 4.32 2p5tH1 ILE 62 HB -0.02 0.05 0.17 -0.04 1.89 2.05 2p5tH1 ILE 62 HG12 -0.48 -0.07 -0.03 -0.04 1.49 0.87 2p5tH1 ILE 62 HG13 -0.20 0.02 -0.18 -0.04 1.21 0.81 2p5tH1 ILE 62 HG23 0.08 -0.04 -0.15 -0.04 0.93 0.78 2p5tH1 ILE 62 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.82 2p5tH1 ILE 63 H -0.03 0.63 0.25 -0.55 8.25 8.56 2p5tH1 ILE 63 HA 0.13 0.20 0.92 -0.75 4.18 4.68 2p5tH1 ILE 63 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 2p5tH1 ILE 63 HG12 0.07 0.06 -0.16 -0.04 1.49 1.41 2p5tH1 ILE 63 HG13 0.01 0.04 -0.52 -0.04 1.21 0.70 2p5tH1 ILE 63 HG23 0.18 -0.02 -0.10 -0.04 0.93 0.95 2p5tH1 ILE 63 HD13 -0.01 0.00 -0.20 -0.04 0.88 0.63 2p5tH1 ASP 64 H -0.11 0.34 -0.03 -0.55 8.40 8.05 2p5tH1 ASP 64 HA -0.08 0.08 0.89 -0.75 4.63 4.76 2p5tH1 ASP 64 HB2 -0.06 0.09 -0.01 -0.04 2.71 2.69 2p5tH1 ASP 64 HB3 -0.28 0.07 0.14 -0.04 2.70 2.58 2p5tH1 GLY 65 H -0.06 0.27 0.09 -0.55 8.43 8.18 2p5tH1 GLY 65 HA2 0.06 0.15 0.32 -0.51 4.01 4.03 2p5tH1 GLY 65 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 2p5tH1 ASP 66 H -0.13 0.05 -0.24 -0.55 8.40 7.53 2p5tH1 ASP 66 HA -0.04 0.07 0.21 -0.75 4.63 4.11 2p5tH1 ASP 66 HB2 -0.09 -0.03 0.04 -0.04 2.71 2.59 2p5tH1 ASP 66 HB3 -0.06 0.08 -0.08 -0.04 2.70 2.60 2p5tH1 SER 67 H -0.34 0.12 -0.23 -0.55 8.46 7.46 2p5tH1 SER 67 HA -0.15 0.04 0.32 -0.75 4.49 3.94 2p5tH1 SER 67 HB2 -0.19 0.05 0.02 -0.04 3.95 3.80 2p5tH1 SER 67 HB3 -0.22 -0.04 0.08 -0.04 3.93 3.71 2p5tH1 PHE 68 H -0.58 0.34 -0.38 -0.55 8.34 7.17 2p5tH1 PHE 68 HA 0.00 0.09 0.37 -0.75 4.62 4.33 2p5tH1 PHE 68 HB2 0.03 0.07 0.02 -0.04 3.15 3.22 2p5tH1 PHE 68 HB3 0.02 -0.03 0.04 -0.04 3.06 3.05 2p5tH1 PHE 68 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.15 2p5tH1 PHE 68 HE2 -0.05 -0.04 -0.18 -0.04 7.38 7.07 2p5tH1 PHE 68 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.15 2p5tH1 ARG 69 H 0.07 0.53 -0.27 -0.55 8.46 8.24 2p5tH1 ARG 69 HA 0.24 0.02 0.39 -0.75 4.34 4.24 2p5tH1 ARG 69 HB2 0.06 0.10 0.11 -0.04 1.90 2.12 2p5tH1 ARG 69 HB3 0.18 -0.06 -0.07 -0.04 1.80 1.81 2p5tH1 ARG 69 HG2 0.15 -0.07 -0.16 -0.04 1.67 1.55 2p5tH1 ARG 69 HG3 0.09 0.08 0.04 -0.04 1.67 1.83 2p5tH1 ARG 69 HD2 0.05 0.06 0.01 -0.04 3.22 3.30 2p5tH1 ARG 69 HD3 0.10 -0.04 -0.05 -0.04 3.22 3.19 2p5tH1 SER 70 H -0.13 0.28 -0.14 -0.55 8.46 7.93 2p5tH1 SER 70 HA -1.50 -0.02 0.30 -0.75 4.49 2.52 2p5tH1 SER 70 HB2 -0.56 -0.04 0.08 -0.04 3.95 3.39 2p5tH1 SER 70 HB3 -0.24 0.12 0.12 -0.04 3.93 3.89 2p5tH1 GLN 71 H -0.04 0.22 -0.72 -0.55 8.47 7.38 2p5tH1 GLN 71 HA -0.10 0.08 0.42 -0.75 4.36 4.00 2p5tH1 GLN 71 HB2 0.18 0.21 0.05 -0.04 2.15 2.55 2p5tH1 GLN 71 HB3 0.05 -0.06 0.08 -0.04 2.02 2.04 2p5tH1 GLN 71 HG2 -0.02 -0.00 -0.00 -0.04 2.40 2.33 2p5tH1 GLN 71 HG3 -0.00 -0.03 -0.08 -0.04 2.39 2.23 2p5tH1 GLN 71 HE21 0.19 -0.02 -0.09 -0.04 6.97 7.01 2p5tH1 GLN 71 HE22 0.06 0.01 -0.08 -0.04 7.69 7.64 2p5tH1 HIS 72 H -0.16 0.49 -0.32 -0.55 8.41 7.88 2p5tH1 HIS 72 HA -1.37 0.04 0.42 -0.75 4.63 2.96 2p5tH1 HIS 72 HB2 -0.23 0.21 0.16 -0.04 3.26 3.36 2p5tH1 HIS 72 HB3 -0.03 -0.15 -0.05 -0.04 3.20 2.93 2p5tH1 HIS 72 HD2 0.01 -0.07 0.09 -0.04 6.97 6.95 2p5tH1 HIS 72 HE1 0.06 0.20 -0.18 -0.04 7.75 7.78 2p5tH1 PRO 73 HA -0.08 0.11 0.48 -0.51 4.44 4.43 2p5tH1 PRO 73 HB2 -0.82 0.07 0.07 -0.04 2.28 1.56 2p5tH1 PRO 73 HB3 -0.18 -0.02 0.11 -0.04 2.02 1.89 2p5tH1 PRO 73 HG2 -0.15 -0.05 0.10 -0.04 2.03 1.89 2p5tH1 PRO 73 HG3 -0.12 0.03 0.08 -0.04 2.03 1.98 2p5tH1 PRO 73 HD2 -1.16 0.10 0.17 -0.04 3.68 2.75 2p5tH1 PRO 73 HD3 -0.91 0.20 0.19 -0.04 3.65 3.09 2p5tH1 HIS 74 H 0.24 0.17 -0.33 -0.55 8.41 7.95 2p5tH1 HIS 74 HA 0.06 0.19 0.88 -0.75 4.63 5.01 2p5tH1 HIS 74 HB2 0.02 0.12 0.16 -0.04 3.26 3.51 2p5tH1 HIS 74 HB3 0.02 -0.06 0.11 -0.04 3.20 3.22 2p5tH1 HIS 74 HD2 0.07 0.09 -0.25 -0.04 6.97 6.83 2p5tH1 HIS 74 HE1 0.12 0.13 0.02 -0.04 7.75 7.98 2p5tH1 TYR 75 H 0.18 0.56 -0.37 -0.55 8.29 8.11 2p5tH1 TYR 75 HA -0.10 0.04 0.39 -0.75 4.56 4.14 2p5tH1 TYR 75 HB2 -0.03 0.14 0.06 -0.04 3.06 3.20 2p5tH1 TYR 75 HB3 -0.01 0.01 0.17 -0.04 2.98 3.10 2p5tH1 TYR 75 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.00 2p5tH1 TYR 75 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.66 2p5tH1 LEU 76 H 0.18 0.26 0.04 -0.55 8.37 8.30 2p5tH1 LEU 76 HA -0.10 0.08 0.42 -0.75 4.35 3.99 2p5tH1 LEU 76 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 2p5tH1 LEU 76 HB3 0.02 0.04 0.07 -0.04 1.64 1.72 2p5tH1 LEU 76 HG 0.14 0.01 0.11 -0.04 1.64 1.86 2p5tH1 LEU 76 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 2p5tH1 LEU 76 HD23 0.18 0.01 0.03 -0.04 0.89 1.07 2p5tH1 GLU 77 H 0.01 0.08 -0.49 -0.55 8.60 7.66 2p5tH1 GLU 77 HA -0.05 0.06 0.39 -0.75 4.29 3.93 2p5tH1 GLU 77 HB2 0.03 -0.05 0.04 -0.04 2.09 2.07 2p5tH1 GLU 77 HB3 0.01 0.16 -0.01 -0.04 1.99 2.10 2p5tH1 GLU 77 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.29 2p5tH1 GLU 77 HG3 -0.05 0.03 0.02 -0.04 2.34 2.29 2p5tH1 LEU 78 H -0.12 0.41 -0.30 -0.55 8.37 7.82 2p5tH1 LEU 78 HA -0.07 0.02 0.54 -0.75 4.35 4.09 2p5tH1 LEU 78 HB2 -0.21 0.19 0.21 -0.04 1.64 1.79 2p5tH1 LEU 78 HB3 -0.09 -0.13 -0.07 -0.04 1.64 1.30 2p5tH1 LEU 78 HG -0.10 0.09 -0.05 -0.04 1.64 1.54 2p5tH1 LEU 78 HD13 -0.43 -0.01 -0.17 -0.04 0.93 0.28 2p5tH1 LEU 78 HD23 -0.08 -0.05 -0.08 -0.04 0.89 0.64 2p5tH1 GLN 79 H -0.28 0.56 -0.05 -0.55 8.47 8.16 2p5tH1 GLN 79 HA -0.16 0.03 0.53 -0.75 4.36 4.01 2p5tH1 GLN 79 HB2 -0.40 0.01 0.13 -0.04 2.15 1.86 2p5tH1 GLN 79 HB3 -0.14 0.16 0.18 -0.04 2.02 2.17 2p5tH1 GLN 79 HG2 -0.07 0.01 -0.02 -0.04 2.40 2.28 2p5tH1 GLN 79 HG3 -0.09 -0.03 0.02 -0.04 2.39 2.25 2p5tH1 GLN 79 HE21 -0.06 -0.05 -0.01 -0.04 6.97 6.80 2p5tH1 GLN 79 HE22 -0.18 0.02 0.07 -0.04 7.69 7.56 2p5tH1 GLN 80 H -0.11 0.47 -0.14 -0.55 8.47 8.14 2p5tH1 GLN 80 HA -0.08 0.03 0.35 -0.75 4.36 3.91 2p5tH1 GLN 80 HB2 -0.07 0.04 0.13 -0.04 2.15 2.20 2p5tH1 GLN 80 HB3 -0.11 0.13 0.12 -0.04 2.02 2.13 2p5tH1 GLN 80 HG2 -0.07 -0.02 -0.01 -0.04 2.40 2.26 2p5tH1 GLN 80 HG3 -0.09 0.01 -0.11 -0.04 2.39 2.16 2p5tH1 GLN 80 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 2p5tH1 GLN 80 HE22 -0.05 -0.00 -0.00 -0.04 7.69 7.60 2p5tH1 GLU 81 H -0.20 0.22 -0.25 -0.55 8.60 7.83 2p5tH1 GLU 81 HA -0.27 0.12 0.39 -0.75 4.29 3.77 2p5tH1 GLU 81 HB2 -0.83 -0.01 0.08 -0.04 2.09 1.29 2p5tH1 GLU 81 HB3 -0.77 -0.04 0.05 -0.04 1.99 1.20 2p5tH1 GLU 81 HG2 -0.22 0.27 0.14 -0.04 2.34 2.48 2p5tH1 GLU 81 HG3 -0.28 -0.05 0.03 -0.04 2.34 2.00 2p5tH1 TYR 82 H -0.09 0.42 -0.11 -0.55 8.29 7.95 2p5tH1 TYR 82 HA -0.00 0.24 0.95 -0.75 4.56 4.98 2p5tH1 TYR 82 HB2 -0.01 0.06 -0.07 -0.04 3.06 3.00 2p5tH1 TYR 82 HB3 0.12 -0.13 -0.06 -0.04 2.98 2.86 2p5tH1 TYR 82 HD2 -0.13 0.06 -0.01 -0.04 7.15 7.02 2p5tH1 TYR 82 HE2 -0.29 -0.01 -0.04 -0.04 6.85 6.47 2p5tH1 GLY 83 H -0.01 0.53 0.01 -0.55 8.43 8.41 2p5tH1 GLY 83 HA2 -0.01 0.22 0.44 -0.51 4.01 4.15 2p5tH1 GLY 83 HA3 0.02 -0.02 0.22 -0.51 4.01 3.72 2p5tH1 LYS 84 H 0.05 0.18 0.30 -0.55 8.42 8.40 2p5tH1 LYS 84 HA 0.04 0.16 0.82 -0.75 4.32 4.58 2p5tH1 LYS 84 HB2 0.05 0.01 0.15 -0.04 1.87 2.03 2p5tH1 LYS 84 HB3 0.05 0.03 0.12 -0.04 1.79 1.95 2p5tH1 LYS 84 HG2 0.06 0.02 -0.27 -0.04 1.46 1.22 2p5tH1 LYS 84 HG3 0.06 -0.00 -0.02 -0.04 1.46 1.46 2p5tH1 LYS 84 HD2 0.06 0.00 0.01 -0.04 1.69 1.73 2p5tH1 LYS 84 HD3 0.06 0.03 0.05 -0.04 1.68 1.77 2p5tH1 LYS 84 HE2 0.06 -0.03 0.17 -0.04 2.99 3.14 2p5tH1 LYS 84 HE3 0.07 -0.03 0.09 -0.04 2.99 3.08 2p5tH1 ASP 85 H 0.10 0.69 0.24 -0.55 8.40 8.88 2p5tH1 ASP 85 HA 0.05 0.09 0.62 -0.75 4.63 4.64 2p5tH1 ASP 85 HB2 0.16 0.24 0.20 -0.04 2.71 3.27 2p5tH1 ASP 85 HB3 0.09 -0.07 0.13 -0.04 2.70 2.81 2p5tH1 SER 86 H 0.10 0.29 -0.69 -0.55 8.46 7.61 2p5tH1 SER 86 HA 0.22 0.04 0.25 -0.75 4.49 4.24 2p5tH1 SER 86 HB2 -0.02 -0.04 -0.17 -0.04 3.95 3.68 2p5tH1 SER 86 HB3 0.03 0.14 -0.23 -0.04 3.93 3.83 2p5tH1 VAL 87 H 0.05 0.27 -0.54 -0.55 8.24 7.48 2p5tH1 VAL 87 HA 0.07 0.00 0.32 -0.75 4.13 3.77 2p5tH1 VAL 87 HB 0.01 0.04 -0.02 -0.04 2.12 2.11 2p5tH1 VAL 87 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.90 2p5tH1 VAL 87 HG23 0.04 0.05 0.02 -0.04 0.95 1.03 2p5tH1 GLU 88 H -0.04 0.62 -0.25 -0.55 8.60 8.38 2p5tH1 GLU 88 HA -0.12 0.01 0.44 -0.75 4.29 3.87 2p5tH1 GLU 88 HB2 -0.19 -0.02 0.12 -0.04 2.09 1.96 2p5tH1 GLU 88 HB3 -0.47 0.12 0.12 -0.04 1.99 1.72 2p5tH1 GLU 88 HG2 -0.78 -0.00 -0.09 -0.04 2.34 1.43 2p5tH1 GLU 88 HG3 -0.33 -0.04 0.03 -0.04 2.34 1.96 2p5tH1 TYR 89 H 0.05 0.33 -0.18 -0.55 8.29 7.94 2p5tH1 TYR 89 HA -0.01 0.09 0.50 -0.75 4.56 4.38 2p5tH1 TYR 89 HB2 -0.11 0.09 0.07 -0.04 3.06 3.07 2p5tH1 TYR 89 HB3 -0.06 -0.04 0.04 -0.04 2.98 2.88 2p5tH1 TYR 89 HD2 -0.23 -0.02 -0.01 -0.04 7.15 6.85 2p5tH1 TYR 89 HE2 -0.57 0.01 -0.05 -0.04 6.85 6.20 2p5tH1 THR 90 H 0.13 0.45 -0.05 -0.55 8.28 8.26 2p5tH1 THR 90 HA 0.33 0.15 0.65 -0.75 4.39 4.77 2p5tH1 THR 90 HB 0.24 -0.07 0.04 -0.04 4.32 4.49 2p5tH1 THR 90 HG23 0.17 0.01 -0.07 -0.04 1.22 1.30 2p5tH1 LYS 91 H 0.10 0.39 -0.23 -0.55 8.42 8.13 2p5tH1 LYS 91 HA 0.12 -0.01 0.23 -0.75 4.32 3.91 2p5tH1 LYS 91 HB2 0.04 0.17 0.11 -0.04 1.87 2.15 2p5tH1 LYS 91 HB3 0.04 0.06 0.07 -0.04 1.79 1.93 2p5tH1 LYS 91 HG2 0.06 -0.05 -0.15 -0.04 1.46 1.28 2p5tH1 LYS 91 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.40 2p5tH1 LYS 91 HD2 0.01 0.07 -0.03 -0.04 1.69 1.70 2p5tH1 LYS 91 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 2p5tH1 LYS 91 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.86 2p5tH1 LYS 91 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.95 2p5tH1 ASP 92 H 0.15 0.24 -0.26 -0.55 8.40 7.98 2p5tH1 ASP 92 HA 0.11 0.02 0.30 -0.75 4.63 4.31 2p5tH1 ASP 92 HB2 0.12 0.02 0.07 -0.04 2.71 2.88 2p5tH1 ASP 92 HB3 0.24 0.09 0.07 -0.04 2.70 3.06 2p5tH1 PHE 93 H 0.40 0.24 -0.15 -0.55 8.34 8.27 2p5tH1 PHE 93 HA 0.07 0.01 0.48 -0.75 4.62 4.42 2p5tH1 PHE 93 HB2 -0.34 0.03 0.12 -0.04 3.15 2.92 2p5tH1 PHE 93 HB3 0.06 0.13 0.17 -0.04 3.06 3.38 2p5tH1 PHE 93 HD2 -1.00 -0.01 -0.16 -0.04 7.28 6.07 2p5tH1 PHE 93 HE2 -0.27 0.08 -0.11 -0.04 7.38 7.04 2p5tH1 PHE 93 HZ -0.33 0.04 -0.13 -0.04 7.32 6.87 2p5tH1 ALA 94 H 0.36 0.59 -0.09 -0.55 8.40 8.72 2p5tH1 ALA 94 HA 0.17 0.04 0.20 -0.75 4.34 3.99 2p5tH1 ALA 94 HB3 0.23 0.05 -0.06 -0.04 1.41 1.59 2p5tH1 GLY 95 H 0.11 0.55 -0.44 -0.55 8.43 8.11 2p5tH1 GLY 95 HA2 0.07 -0.05 0.42 -0.51 4.01 3.94 2p5tH1 GLY 95 HA3 0.06 0.08 0.30 -0.51 4.01 3.93 2p5tH1 LYS 96 H 0.03 0.55 0.08 -0.55 8.42 8.52 2p5tH1 LYS 96 HA -0.00 -0.00 0.54 -0.75 4.32 4.10 2p5tH1 LYS 96 HB2 0.01 0.14 0.20 -0.04 1.87 2.17 2p5tH1 LYS 96 HB3 -0.20 -0.02 -0.02 -0.04 1.79 1.51 2p5tH1 LYS 96 HG2 -0.16 -0.01 0.03 -0.04 1.46 1.28 2p5tH1 LYS 96 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.37 2p5tH1 LYS 96 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 2p5tH1 LYS 96 HD3 0.06 0.26 0.10 -0.04 1.68 2.06 2p5tH1 LYS 96 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2p5tH1 LYS 96 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2p5tH1 MET 97 H -0.12 0.53 -0.31 -0.55 8.47 8.01 2p5tH1 MET 97 HA -0.22 0.02 0.40 -0.75 4.52 3.96 2p5tH1 MET 97 HB2 -0.44 0.12 0.06 -0.04 2.15 1.85 2p5tH1 MET 97 HB3 -0.68 -0.01 -0.10 -0.04 2.03 1.20 2p5tH1 MET 97 HG2 -1.33 -0.03 -0.05 -0.04 2.63 1.18 2p5tH1 MET 97 HG3 -0.73 0.03 -0.08 -0.04 2.56 1.74 2p5tH1 MET 97 HE3 -0.98 0.00 -0.06 -0.04 2.10 1.02 2p5tH1 VAL 98 H 0.01 0.38 -0.32 -0.55 8.24 7.76 2p5tH1 VAL 98 HA 0.05 0.04 0.53 -0.75 4.13 4.00 2p5tH1 VAL 98 HB 0.07 0.15 0.23 -0.04 2.12 2.53 2p5tH1 VAL 98 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 2p5tH1 VAL 98 HG23 0.28 0.08 0.03 -0.04 0.95 1.30 2p5tH1 GLU 99 H 0.01 0.59 0.08 -0.55 8.60 8.73 2p5tH1 GLU 99 HA -0.01 -0.02 0.30 -0.75 4.29 3.81 2p5tH1 GLU 99 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 2p5tH1 GLU 99 HB3 -0.01 0.09 0.12 -0.04 1.99 2.16 2p5tH1 GLU 99 HG2 -0.02 0.00 -0.00 -0.04 2.34 2.28 2p5tH1 GLU 99 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2p5tH1 SER 100 H 0.01 0.60 -0.31 -0.55 8.46 8.22 2p5tH1 SER 100 HA 0.01 0.02 0.41 -0.75 4.49 4.17 2p5tH1 SER 100 HB2 0.08 0.09 0.10 -0.04 3.95 4.18 2p5tH1 SER 100 HB3 0.03 -0.01 -0.08 -0.04 3.93 3.82 2p5tH1 LEU 101 H -0.10 0.39 -0.19 -0.55 8.37 7.92 2p5tH1 LEU 101 HA -0.09 0.02 0.42 -0.75 4.35 3.95 2p5tH1 LEU 101 HB2 -0.13 0.10 0.24 -0.04 1.64 1.82 2p5tH1 LEU 101 HB3 -0.09 -0.04 -0.05 -0.04 1.64 1.42 2p5tH1 LEU 101 HG -0.35 0.11 0.10 -0.04 1.64 1.46 2p5tH1 LEU 101 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.39 2p5tH1 LEU 101 HD23 -0.18 -0.02 -0.07 -0.04 0.89 0.58 2p5tH1 VAL 102 H -0.04 0.80 -0.04 -0.55 8.24 8.41 2p5tH1 VAL 102 HA -0.04 0.02 0.33 -0.75 4.13 3.69 2p5tH1 VAL 102 HB -0.02 0.04 -0.03 -0.04 2.12 2.06 2p5tH1 VAL 102 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.72 2p5tH1 VAL 102 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 2p5tH1 THR 103 H -0.03 0.58 -0.20 -0.55 8.28 8.09 2p5tH1 THR 103 HA -0.02 0.01 0.40 -0.75 4.39 4.03 2p5tH1 THR 103 HB -0.01 0.07 0.23 -0.04 4.32 4.57 2p5tH1 THR 103 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 2p5tH1 LYS 104 H -0.01 0.67 -0.04 -0.55 8.42 8.48 2p5tH1 LYS 104 HA 0.02 0.00 0.23 -0.75 4.32 3.81 2p5tH1 LYS 104 HB2 -0.00 0.01 0.14 -0.04 1.87 1.97 2p5tH1 LYS 104 HB3 -0.02 0.03 0.15 -0.04 1.79 1.91 2p5tH1 LYS 104 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.34 2p5tH1 LYS 104 HG3 0.03 -0.00 -0.08 -0.04 1.46 1.37 2p5tH1 LYS 104 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2p5tH1 LYS 104 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2p5tH1 LYS 104 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2p5tH1 LYS 104 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2p5tH1 LEU 105 H 0.00 0.71 -0.05 -0.55 8.37 8.48 2p5tH1 LEU 105 HA 0.15 0.02 0.35 -0.75 4.35 4.12 2p5tH1 LEU 105 HB2 0.01 0.08 0.00 -0.04 1.64 1.69 2p5tH1 LEU 105 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.59 2p5tH1 LEU 105 HG -0.06 -0.01 0.05 -0.04 1.64 1.58 2p5tH1 LEU 105 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.63 2p5tH1 LEU 105 HD23 -0.24 0.00 -0.05 -0.04 0.89 0.56 2p5tH1 SER 106 H 0.01 0.43 -0.22 -0.55 8.46 8.14 2p5tH1 SER 106 HA 0.14 0.07 0.51 -0.75 4.49 4.46 2p5tH1 SER 106 HB2 -0.21 -0.03 0.01 -0.04 3.95 3.69 2p5tH1 SER 106 HB3 -0.31 -0.08 0.10 -0.04 3.93 3.60 2p5tH1 SER 107 H 0.06 0.41 -0.18 -0.55 8.46 8.20 2p5tH1 SER 107 HA 0.08 0.03 0.44 -0.75 4.49 4.29 2p5tH1 SER 107 HB2 0.05 0.18 0.12 -0.04 3.95 4.26 2p5tH1 SER 107 HB3 0.04 -0.10 0.06 -0.04 3.93 3.90 2p5tH1 LEU 108 H 0.13 0.21 -0.32 -0.55 8.37 7.85 2p5tH1 LEU 108 HA 0.03 0.08 0.59 -0.75 4.35 4.30 2p5tH1 LEU 108 HB2 0.31 0.02 0.08 -0.04 1.64 2.00 2p5tH1 LEU 108 HB3 0.09 -0.06 0.08 -0.04 1.64 1.71 2p5tH1 LEU 108 HG 0.09 0.15 0.01 -0.04 1.64 1.85 2p5tH1 LEU 108 HD13 0.16 -0.04 -0.07 -0.04 0.93 0.94 2p5tH1 LEU 108 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 2p5tH1 GLY 109 H 0.17 0.32 -0.25 -0.55 8.43 8.12 2p5tH1 GLY 109 HA2 0.01 0.13 0.25 -0.51 4.01 3.89 2p5tH1 GLY 109 HA3 -0.10 0.10 0.51 -0.51 4.01 4.02 2p5tH1 TYR 110 H 0.23 0.28 -0.02 -0.55 8.29 8.23 2p5tH1 TYR 110 HA 0.05 0.07 0.53 -0.75 4.56 4.46 2p5tH1 TYR 110 HB2 0.06 -0.03 -0.05 -0.04 3.06 3.00 2p5tH1 TYR 110 HB3 0.04 0.06 -0.12 -0.04 2.98 2.92 2p5tH1 TYR 110 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 2p5tH1 TYR 110 HE2 0.01 0.03 -0.32 -0.04 6.85 6.53 2p5tH1 ASN 111 H 0.16 0.24 0.27 -0.55 8.53 8.66 2p5tH1 ASN 111 HA 0.19 0.20 0.77 -0.75 4.76 5.16 2p5tH1 ASN 111 HB2 0.01 0.25 0.40 -0.04 2.88 3.50 2p5tH1 ASN 111 HB3 -0.22 -0.06 0.11 -0.04 2.79 2.57 2p5tH1 ASN 111 HD21 0.23 -0.06 0.10 -0.04 7.03 7.26 2p5tH1 ASN 111 HD22 0.27 0.33 0.21 -0.04 7.74 8.51 2p5tH1 LEU 112 H 0.10 0.49 0.41 -0.55 8.37 8.82 2p5tH1 LEU 112 HA -0.03 0.21 1.02 -0.75 4.35 4.79 2p5tH1 LEU 112 HB2 -0.03 -0.10 0.12 -0.04 1.64 1.58 2p5tH1 LEU 112 HB3 -0.04 -0.07 -0.06 -0.04 1.64 1.43 2p5tH1 LEU 112 HG 0.08 0.30 -0.23 -0.04 1.64 1.75 2p5tH1 LEU 112 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.61 2p5tH1 LEU 112 HD23 0.02 -0.00 -0.27 -0.04 0.89 0.60 2p5tH1 LEU 113 H -0.10 0.96 0.20 -0.55 8.37 8.88 2p5tH1 LEU 113 HA -0.10 0.15 0.87 -0.75 4.35 4.51 2p5tH1 LEU 113 HB2 -0.24 0.03 -0.14 -0.04 1.64 1.26 2p5tH1 LEU 113 HB3 -0.22 -0.04 0.00 -0.04 1.64 1.34 2p5tH1 LEU 113 HG -0.20 -0.01 -0.29 -0.04 1.64 1.10 2p5tH1 LEU 113 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.64 2p5tH1 LEU 113 HD23 -0.65 -0.03 -0.13 -0.04 0.89 0.04 2p5tH1 ILE 114 H -0.03 0.52 0.02 -0.55 8.25 8.21 2p5tH1 ILE 114 HA -0.01 0.08 0.67 -0.75 4.18 4.17 2p5tH1 ILE 114 HB 0.02 -0.04 0.06 -0.04 1.89 1.88 2p5tH1 ILE 114 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 2p5tH1 ILE 114 HG13 -0.03 -0.07 -0.26 -0.04 1.21 0.81 2p5tH1 ILE 114 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 2p5tH1 ILE 114 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2p5tH1 GLU 115 H 0.01 0.52 0.36 -0.55 8.60 8.95 2p5tH1 GLU 115 HA 0.06 0.00 0.38 -0.75 4.29 3.98 2p5tH1 GLU 115 HB2 0.06 0.05 0.07 -0.04 2.09 2.23 2p5tH1 GLU 115 HB3 0.00 -0.10 0.33 -0.04 1.99 2.18 2p5tH1 GLU 115 HG2 -0.00 -0.08 0.02 -0.04 2.34 2.23 2p5tH1 GLU 115 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.19 2p5tH1 GLY 116 H 0.04 0.24 0.23 -0.55 8.43 8.40 2p5tH1 GLY 116 HA2 0.03 -0.03 0.39 -0.51 4.01 3.89 2p5tH1 GLY 116 HA3 0.04 0.14 0.49 -0.51 4.01 4.17 2p5tH1 THR 117 H 0.04 -0.05 0.26 -0.55 8.28 7.98 2p5tH1 THR 117 HA 0.05 0.30 0.94 -0.75 4.39 4.92 2p5tH1 THR 117 HB 0.03 0.04 -0.06 -0.04 4.32 4.29 2p5tH1 THR 117 HG23 0.04 -0.08 0.04 -0.04 1.22 1.17 2p5tH1 LEU 118 H 0.05 -0.01 0.23 -0.55 8.37 8.09 2p5tH1 LEU 118 HA 0.07 0.10 0.32 -0.75 4.35 4.09 2p5tH1 LEU 118 HB2 0.05 0.03 -0.31 -0.04 1.64 1.37 2p5tH1 LEU 118 HB3 0.07 0.03 0.20 -0.04 1.64 1.90 2p5tH1 LEU 118 HG 0.08 0.00 -0.06 -0.04 1.64 1.62 2p5tH1 LEU 118 HD13 0.09 0.02 -0.15 -0.04 0.93 0.86 2p5tH1 LEU 118 HD23 0.06 0.00 -0.13 -0.04 0.89 0.78 2p5tH1 ARG 119 H 0.07 0.03 -0.09 -0.55 8.46 7.91 2p5tH1 ARG 119 HA 0.16 0.13 0.56 -0.75 4.34 4.44 2p5tH1 ARG 119 HB2 0.09 -0.04 0.02 -0.04 1.90 1.93 2p5tH1 ARG 119 HB3 0.08 0.02 0.00 -0.04 1.80 1.86 2p5tH1 ARG 119 HG2 0.36 0.05 0.06 -0.04 1.67 2.10 2p5tH1 ARG 119 HG3 0.30 -0.04 0.01 -0.04 1.67 1.90 2p5tH1 ARG 119 HD2 0.16 0.07 -0.02 -0.04 3.22 3.38 2p5tH1 ARG 119 HD3 0.07 -0.09 -0.02 -0.04 3.22 3.14 2p5tH1 THR 120 H 0.06 0.09 -0.25 -0.55 8.28 7.63 2p5tH1 THR 120 HA -0.00 0.22 0.68 -0.75 4.39 4.54 2p5tH1 THR 120 HB 0.01 -0.11 -0.04 -0.04 4.32 4.14 2p5tH1 THR 120 HG23 -0.02 0.02 0.06 -0.04 1.22 1.25 2p5tH1 VAL 121 H 0.01 0.23 0.09 -0.55 8.24 8.01 2p5tH1 VAL 121 HA 0.05 0.11 0.42 -0.75 4.13 3.95 2p5tH1 VAL 121 HB 0.02 0.06 0.01 -0.04 2.12 2.17 2p5tH1 VAL 121 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 2p5tH1 VAL 121 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 2p5tH1 ASP 122 H 0.01 0.02 -0.28 -0.55 8.40 7.60 2p5tH1 ASP 122 HA 0.00 0.10 0.21 -0.75 4.63 4.19 2p5tH1 ASP 122 HB2 0.00 -0.08 0.06 -0.04 2.71 2.65 2p5tH1 ASP 122 HB3 0.00 0.07 -0.04 -0.04 2.70 2.69 2p5tH1 VAL 123 H 0.02 0.08 -0.08 -0.55 8.24 7.72 2p5tH1 VAL 123 HA 0.01 0.11 0.33 -0.75 4.13 3.82 2p5tH1 VAL 123 HB 0.03 0.02 0.04 -0.04 2.12 2.17 2p5tH1 VAL 123 HG13 0.02 0.02 0.00 -0.04 0.97 0.97 2p5tH1 VAL 123 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 2p5tH1 PRO 124 HA 0.06 0.08 0.58 -0.51 4.44 4.65 2p5tH1 PRO 124 HB2 0.13 0.09 -0.01 -0.04 2.28 2.45 2p5tH1 PRO 124 HB3 0.19 0.06 0.03 -0.04 2.02 2.26 2p5tH1 PRO 124 HG2 0.09 0.03 0.06 -0.04 2.03 2.17 2p5tH1 PRO 124 HG3 0.08 -0.01 0.07 -0.04 2.03 2.13 2p5tH1 PRO 124 HD2 0.04 0.23 -0.25 -0.04 3.68 3.67 2p5tH1 PRO 124 HD3 0.04 -0.06 0.11 -0.04 3.65 3.70 2p5tH1 LYS 125 H 0.01 0.54 -0.18 -0.55 8.42 8.24 2p5tH1 LYS 125 HA -0.10 0.03 0.38 -0.75 4.32 3.87 2p5tH1 LYS 125 HB2 -0.01 0.32 0.10 -0.04 1.87 2.24 2p5tH1 LYS 125 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 2p5tH1 LYS 125 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.35 2p5tH1 LYS 125 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.34 2p5tH1 LYS 125 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.59 2p5tH1 LYS 125 HD3 -0.01 -0.09 -0.13 -0.04 1.68 1.42 2p5tH1 LYS 125 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 2p5tH1 LYS 125 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 2p5tH1 LYS 126 H -0.01 0.47 -0.05 -0.55 8.42 8.27 2p5tH1 LYS 126 HA -0.03 0.04 0.44 -0.75 4.32 4.02 2p5tH1 LYS 126 HB2 -0.01 0.05 0.19 -0.04 1.87 2.07 2p5tH1 LYS 126 HB3 -0.01 0.00 -0.04 -0.04 1.79 1.70 2p5tH1 LYS 126 HG2 -0.02 0.01 0.05 -0.04 1.46 1.45 2p5tH1 LYS 126 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 2p5tH1 LYS 126 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2p5tH1 LYS 126 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2p5tH1 LYS 126 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2p5tH1 LYS 126 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2p5tH1 THR 127 H -0.01 0.44 -0.18 -0.55 8.28 7.99 2p5tH1 THR 127 HA -0.03 0.03 0.40 -0.75 4.39 4.04 2p5tH1 THR 127 HB 0.01 0.04 0.17 -0.04 4.32 4.50 2p5tH1 THR 127 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 2p5tH1 ALA 128 H -0.05 0.67 -0.10 -0.55 8.40 8.37 2p5tH1 ALA 128 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 2p5tH1 ALA 128 HB3 -0.26 0.02 0.03 -0.04 1.41 1.17 2p5tH1 GLN 129 H -0.07 0.44 -0.12 -0.55 8.47 8.17 2p5tH1 GLN 129 HA -0.04 0.08 0.55 -0.75 4.36 4.20 2p5tH1 GLN 129 HB2 -0.04 0.08 0.16 -0.04 2.15 2.30 2p5tH1 GLN 129 HB3 -0.03 -0.01 -0.04 -0.04 2.02 1.90 2p5tH1 GLN 129 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.31 2p5tH1 GLN 129 HG3 -0.05 0.03 0.04 -0.04 2.39 2.38 2p5tH1 GLN 129 HE21 -0.05 -0.08 -0.04 -0.04 6.97 6.75 2p5tH1 GLN 129 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 2p5tH1 LEU 130 H -0.03 0.51 -0.06 -0.55 8.37 8.24 2p5tH1 LEU 130 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 2p5tH1 LEU 130 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.64 2p5tH1 LEU 130 HB3 -0.04 0.11 0.20 -0.04 1.64 1.87 2p5tH1 LEU 130 HG -0.06 0.07 -0.29 -0.04 1.64 1.33 2p5tH1 LEU 130 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2p5tH1 LEU 130 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 2p5tH1 LEU 131 H -0.05 0.46 -0.32 -0.55 8.37 7.92 2p5tH1 LEU 131 HA -0.10 0.06 0.42 -0.75 4.35 3.98 2p5tH1 LEU 131 HB2 -0.05 0.08 0.13 -0.04 1.64 1.75 2p5tH1 LEU 131 HB3 -0.10 -0.04 -0.08 -0.04 1.64 1.38 2p5tH1 LEU 131 HG -0.15 0.02 -0.02 -0.04 1.64 1.45 2p5tH1 LEU 131 HD13 -0.10 -0.05 -0.12 -0.04 0.93 0.62 2p5tH1 LEU 131 HD23 -0.67 0.01 -0.04 -0.04 0.89 0.14 2p5tH1 LYS 132 H -0.00 0.64 0.08 -0.55 8.42 8.59 2p5tH1 LYS 132 HA 0.07 0.19 0.52 -0.75 4.32 4.35 2p5tH1 LYS 132 HB2 -0.01 0.02 0.28 -0.04 1.87 2.12 2p5tH1 LYS 132 HB3 0.01 -0.04 0.04 -0.04 1.79 1.75 2p5tH1 LYS 132 HG2 0.02 -0.01 0.14 -0.04 1.46 1.58 2p5tH1 LYS 132 HG3 0.02 -0.08 0.15 -0.04 1.46 1.52 2p5tH1 LYS 132 HD2 -0.05 0.16 0.13 -0.04 1.69 1.88 2p5tH1 LYS 132 HD3 -0.07 -0.10 -0.06 -0.04 1.68 1.41 2p5tH1 LYS 132 HE2 -0.05 -0.02 0.06 -0.04 2.99 2.94 2p5tH1 LYS 132 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.91 2p5tH1 ASN 133 H 0.01 0.60 -0.19 -0.55 8.53 8.41 2p5tH1 ASN 133 HA 0.02 0.02 0.53 -0.75 4.76 4.58 2p5tH1 ASN 133 HB2 0.01 0.21 0.13 -0.04 2.88 3.19 2p5tH1 ASN 133 HB3 0.01 -0.06 -0.00 -0.04 2.79 2.71 2p5tH1 ASN 133 HD21 -0.00 -0.07 -0.00 -0.04 7.03 6.92 2p5tH1 ASN 133 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2p5tH1 LYS 134 H 0.07 0.31 -0.19 -0.55 8.42 8.05 2p5tH1 LYS 134 HA 0.07 0.04 0.56 -0.75 4.32 4.23 2p5tH1 LYS 134 HB2 0.14 0.05 0.13 -0.04 1.87 2.15 2p5tH1 LYS 134 HB3 0.21 0.07 0.07 -0.04 1.79 2.10 2p5tH1 LYS 134 HG2 0.06 -0.03 0.01 -0.04 1.46 1.46 2p5tH1 LYS 134 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2p5tH1 LYS 134 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.55 2p5tH1 LYS 134 HD3 0.08 0.03 -0.35 -0.04 1.68 1.40 2p5tH1 LYS 134 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2p5tH1 LYS 134 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2p5tH1 GLY 135 H 0.09 0.25 -0.72 -0.55 8.43 7.50 2p5tH1 GLY 135 HA2 0.04 0.02 0.26 -0.51 4.01 3.83 2p5tH1 GLY 135 HA3 0.02 0.06 0.53 -0.51 4.01 4.12 2p5tH1 TYR 136 H 0.30 0.37 -0.07 -0.55 8.29 8.35 2p5tH1 TYR 136 HA 0.03 0.30 0.58 -0.75 4.56 4.71 2p5tH1 TYR 136 HB2 0.02 0.02 -0.19 -0.04 3.06 2.87 2p5tH1 TYR 136 HB3 0.04 -0.16 -0.33 -0.04 2.98 2.49 2p5tH1 TYR 136 HD2 0.03 -0.07 -0.42 -0.04 7.15 6.64 2p5tH1 TYR 136 HE2 0.03 0.22 -0.05 -0.04 6.85 7.01 2p5tH1 GLU 137 H 0.06 0.59 0.27 -0.55 8.60 8.97 2p5tH1 GLU 137 HA 0.09 0.10 0.86 -0.75 4.29 4.59 2p5tH1 GLU 137 HB2 0.05 0.09 0.11 -0.04 2.09 2.30 2p5tH1 GLU 137 HB3 0.09 -0.06 0.18 -0.04 1.99 2.15 2p5tH1 GLU 137 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.32 2p5tH1 GLU 137 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 2p5tH1 VAL 138 H 0.12 0.25 0.12 -0.55 8.24 8.18 2p5tH1 VAL 138 HA 0.18 0.20 0.79 -0.75 4.13 4.54 2p5tH1 VAL 138 HB 0.08 0.03 0.15 -0.04 2.12 2.33 2p5tH1 VAL 138 HG13 0.22 -0.04 -0.07 -0.04 0.97 1.04 2p5tH1 VAL 138 HG23 0.07 0.09 -0.05 -0.04 0.95 1.02 2p5tH1 GLN 139 H 0.21 0.61 0.51 -0.55 8.47 9.26 2p5tH1 GLN 139 HA 0.19 0.06 1.05 -0.75 4.36 4.90 2p5tH1 GLN 139 HB2 0.11 0.02 0.03 -0.04 2.15 2.26 2p5tH1 GLN 139 HB3 0.07 -0.01 0.01 -0.04 2.02 2.04 2p5tH1 GLN 139 HG2 0.11 -0.05 -0.08 -0.04 2.40 2.35 2p5tH1 GLN 139 HG3 0.14 0.06 -0.48 -0.04 2.39 2.07 2p5tH1 GLN 139 HE21 0.10 0.00 -0.10 -0.04 6.97 6.92 2p5tH1 GLN 139 HE22 0.09 0.00 -0.14 -0.04 7.69 7.60 2p5tH1 LEU 140 H -0.18 0.65 0.38 -0.55 8.37 8.68 2p5tH1 LEU 140 HA -0.36 0.34 1.04 -0.75 4.35 4.61 2p5tH1 LEU 140 HB2 -2.17 -0.01 -0.07 -0.04 1.64 -0.64 2p5tH1 LEU 140 HB3 -0.54 -0.10 0.16 -0.04 1.64 1.11 2p5tH1 LEU 140 HG -0.25 0.02 -0.30 -0.04 1.64 1.06 2p5tH1 LEU 140 HD13 -0.33 0.06 -0.13 -0.04 0.93 0.49 2p5tH1 LEU 140 HD23 -0.25 -0.03 -0.13 -0.04 0.89 0.44 2p5tH1 ALA 141 H -0.06 0.66 0.22 -0.55 8.40 8.67 2p5tH1 ALA 141 HA 0.08 0.23 0.99 -0.75 4.34 4.89 2p5tH1 ALA 141 HB3 0.12 -0.00 -0.06 -0.04 1.41 1.43 2p5tH1 LEU 142 H 0.08 0.43 0.29 -0.55 8.37 8.63 2p5tH1 LEU 142 HA 0.03 0.29 1.06 -0.75 4.35 4.98 2p5tH1 LEU 142 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.57 2p5tH1 LEU 142 HB3 -0.02 -0.01 -0.11 -0.04 1.64 1.46 2p5tH1 LEU 142 HG -0.08 0.06 -0.31 -0.04 1.64 1.27 2p5tH1 LEU 142 HD13 -0.07 -0.03 -0.18 -0.04 0.93 0.61 2p5tH1 LEU 142 HD23 -0.04 0.04 -0.31 -0.04 0.89 0.54 2p5tH1 ILE 143 H 0.05 0.45 0.31 -0.55 8.25 8.51 2p5tH1 ILE 143 HA 0.05 0.34 1.01 -0.75 4.18 4.83 2p5tH1 ILE 143 HB 0.07 -0.04 -0.16 -0.04 1.89 1.72 2p5tH1 ILE 143 HG12 0.03 0.02 -0.24 -0.04 1.49 1.25 2p5tH1 ILE 143 HG13 0.04 0.30 0.05 -0.04 1.21 1.57 2p5tH1 ILE 143 HG23 0.04 -0.02 -0.36 -0.04 0.93 0.54 2p5tH1 ILE 143 HD13 0.04 0.00 -0.30 -0.04 0.88 0.58 2p5tH1 ALA 144 H -0.01 0.47 0.22 -0.55 8.40 8.52 2p5tH1 ALA 144 HA 0.11 0.02 0.88 -0.75 4.34 4.60 2p5tH1 ALA 144 HB3 -0.23 0.02 -0.10 -0.04 1.41 1.06 2p5tH1 THR 145 H 0.13 0.23 0.17 -0.55 8.28 8.27 2p5tH1 THR 145 HA -0.10 0.17 0.57 -0.75 4.39 4.27 2p5tH1 THR 145 HB -0.07 0.08 -0.06 -0.04 4.32 4.23 2p5tH1 THR 145 HG23 -0.12 -0.01 0.15 -0.04 1.22 1.20 2p5tH1 LYS 146 H -0.31 0.11 0.17 -0.55 8.42 7.84 2p5tH1 LYS 146 HA -0.10 0.34 0.65 -0.75 4.32 4.45 2p5tH1 LYS 146 HB2 -0.62 -0.15 0.18 -0.04 1.87 1.24 2p5tH1 LYS 146 HB3 -0.16 -0.00 0.15 -0.04 1.79 1.73 2p5tH1 LYS 146 HG2 -0.79 -0.06 0.20 -0.04 1.46 0.77 2p5tH1 LYS 146 HG3 -2.63 -0.08 0.11 -0.04 1.46 -1.19 2p5tH1 LYS 146 HD2 -0.29 -0.04 0.06 -0.04 1.69 1.39 2p5tH1 LYS 146 HD3 -0.23 0.21 0.16 -0.04 1.68 1.78 2p5tH1 LYS 146 HE2 -0.71 -0.19 -0.06 -0.04 2.99 1.99 2p5tH1 LYS 146 HE3 -0.14 0.25 -0.21 -0.04 2.99 2.85 2p5tH1 PRO 147 HA -0.07 -0.01 0.57 -0.51 4.44 4.42 2p5tH1 PRO 147 HB2 0.04 0.01 0.13 -0.04 2.28 2.42 2p5tH1 PRO 147 HB3 -0.08 0.05 0.12 -0.04 2.02 2.07 2p5tH1 PRO 147 HG2 -0.00 0.14 0.16 -0.04 2.03 2.28 2p5tH1 PRO 147 HG3 -0.29 -0.02 0.17 -0.04 2.03 1.86 2p5tH1 PRO 147 HD2 -0.01 0.31 0.43 -0.04 3.68 4.36 2p5tH1 PRO 147 HD3 -0.12 0.20 0.33 -0.04 3.65 4.02 2p5tH1 GLU 148 H 0.19 0.20 -0.13 -0.55 8.60 8.32 2p5tH1 GLU 148 HA 0.19 0.07 0.37 -0.75 4.29 4.16 2p5tH1 GLU 148 HB2 0.64 -0.02 0.04 -0.04 2.09 2.71 2p5tH1 GLU 148 HB3 0.29 0.06 0.02 -0.04 1.99 2.31 2p5tH1 GLU 148 HG2 0.15 0.06 0.04 -0.04 2.34 2.55 2p5tH1 GLU 148 HG3 0.16 0.00 0.05 -0.04 2.34 2.51 2p5tH1 LEU 149 H 0.08 0.32 -0.46 -0.55 8.37 7.77 2p5tH1 LEU 149 HA 0.11 0.10 0.48 -0.75 4.35 4.29 2p5tH1 LEU 149 HB2 -0.06 0.15 0.10 -0.04 1.64 1.78 2p5tH1 LEU 149 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.58 2p5tH1 LEU 149 HG 0.08 -0.05 -0.04 -0.04 1.64 1.58 2p5tH1 LEU 149 HD13 -0.36 -0.03 0.08 -0.04 0.93 0.58 2p5tH1 LEU 149 HD23 0.13 0.03 -0.07 -0.04 0.89 0.94 2p5tH1 SER 150 H 0.03 0.35 -0.04 -0.55 8.46 8.25 2p5tH1 SER 150 HA 0.03 0.36 0.29 -0.75 4.49 4.43 2p5tH1 SER 150 HB2 0.02 0.14 0.15 -0.04 3.95 4.22 2p5tH1 SER 150 HB3 0.03 -0.28 -0.10 -0.04 3.93 3.54 2p5tH1 TYR 151 H 0.15 0.52 -0.05 -0.55 8.29 8.36 2p5tH1 TYR 151 HA -0.02 -0.02 0.38 -0.75 4.56 4.15 2p5tH1 TYR 151 HB2 -0.05 -0.00 0.10 -0.04 3.06 3.07 2p5tH1 TYR 151 HB3 -0.00 0.09 0.07 -0.04 2.98 3.09 2p5tH1 TYR 151 HD2 -0.02 -0.03 0.02 -0.04 7.15 7.07 2p5tH1 TYR 151 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 2p5tH1 LEU 152 H 0.08 0.36 -0.30 -0.55 8.37 7.96 2p5tH1 LEU 152 HA -0.20 0.03 0.38 -0.75 4.35 3.81 2p5tH1 LEU 152 HB2 0.03 0.09 0.16 -0.04 1.64 1.87 2p5tH1 LEU 152 HB3 0.04 0.09 0.20 -0.04 1.64 1.94 2p5tH1 LEU 152 HG 0.00 -0.02 -0.18 -0.04 1.64 1.40 2p5tH1 LEU 152 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 2p5tH1 LEU 152 HD23 0.06 -0.04 -0.06 -0.04 0.89 0.80 2p5tH1 SER 153 H 0.01 0.68 -0.07 -0.55 8.46 8.54 2p5tH1 SER 153 HA -0.00 0.00 0.45 -0.75 4.49 4.19 2p5tH1 SER 153 HB2 0.02 0.11 0.26 -0.04 3.95 4.30 2p5tH1 SER 153 HB3 0.01 -0.10 0.06 -0.04 3.93 3.86 2p5tH1 THR 154 H 0.03 0.86 0.05 -0.55 8.28 8.66 2p5tH1 THR 154 HA 0.05 -0.03 0.41 -0.75 4.39 4.06 2p5tH1 THR 154 HB 0.10 0.09 0.18 -0.04 4.32 4.65 2p5tH1 THR 154 HG23 0.13 -0.00 -0.13 -0.04 1.22 1.18 2p5tH1 LEU 155 H -0.12 0.56 -0.24 -0.55 8.37 8.03 2p5tH1 LEU 155 HA -0.03 -0.00 0.47 -0.75 4.35 4.04 2p5tH1 LEU 155 HB2 -0.22 0.20 0.19 -0.04 1.64 1.76 2p5tH1 LEU 155 HB3 -0.17 -0.02 0.03 -0.04 1.64 1.43 2p5tH1 LEU 155 HG -0.80 0.11 0.02 -0.04 1.64 0.93 2p5tH1 LEU 155 HD13 -0.41 -0.01 -0.01 -0.04 0.93 0.46 2p5tH1 LEU 155 HD23 -0.15 -0.02 0.07 -0.04 0.89 0.75 2p5tH1 ILE 156 H -0.03 0.44 -0.10 -0.55 8.25 8.01 2p5tH1 ILE 156 HA -0.00 0.03 0.42 -0.75 4.18 3.87 2p5tH1 ILE 156 HB 0.00 0.07 0.18 -0.04 1.89 2.10 2p5tH1 ILE 156 HG12 -0.03 0.36 0.08 -0.04 1.49 1.86 2p5tH1 ILE 156 HG13 -0.01 -0.08 -0.01 -0.04 1.21 1.07 2p5tH1 ILE 156 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.81 2p5tH1 ILE 156 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 2p5tH1 ARG 157 H 0.03 0.61 -0.08 -0.55 8.46 8.48 2p5tH1 ARG 157 HA 0.03 -0.00 0.38 -0.75 4.34 4.00 2p5tH1 ARG 157 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 2p5tH1 ARG 157 HB3 0.05 0.15 0.07 -0.04 1.80 2.03 2p5tH1 ARG 157 HG2 0.01 0.02 -0.13 -0.04 1.67 1.53 2p5tH1 ARG 157 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2p5tH1 ARG 157 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2p5tH1 ARG 157 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2p5tH1 TYR 158 H 0.17 0.35 -0.35 -0.55 8.29 7.90 2p5tH1 TYR 158 HA 0.04 0.01 0.46 -0.75 4.56 4.32 2p5tH1 TYR 158 HB2 0.01 0.03 0.18 -0.04 3.06 3.25 2p5tH1 TYR 158 HB3 -0.01 0.14 0.24 -0.04 2.98 3.32 2p5tH1 TYR 158 HD2 0.06 -0.01 -0.14 -0.04 7.15 7.01 2p5tH1 TYR 158 HE2 0.11 0.01 -0.00 -0.04 6.85 6.92 2p5tH1 GLU 159 H 0.15 0.47 0.07 -0.55 8.60 8.73 2p5tH1 GLU 159 HA 0.22 0.04 0.44 -0.75 4.29 4.23 2p5tH1 GLU 159 HB2 -0.01 0.08 0.16 -0.04 2.09 2.29 2p5tH1 GLU 159 HB3 0.02 0.02 -0.02 -0.04 1.99 1.98 2p5tH1 GLU 159 HG2 -0.10 0.07 -0.04 -0.04 2.34 2.23 2p5tH1 GLU 159 HG3 -0.11 0.01 0.09 -0.04 2.34 2.29 2p5tH1 GLU 160 H 0.08 0.62 -0.16 -0.55 8.60 8.60 2p5tH1 GLU 160 HA 0.06 0.04 0.54 -0.75 4.29 4.17 2p5tH1 GLU 160 HB2 0.04 0.07 0.07 -0.04 2.09 2.23 2p5tH1 GLU 160 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 2p5tH1 GLU 160 HG2 0.03 0.17 0.06 -0.04 2.34 2.56 2p5tH1 GLU 160 HG3 0.02 -0.11 -0.06 -0.04 2.34 2.15 2p5tH1 LEU 161 H 0.10 0.39 -0.28 -0.55 8.37 8.03 2p5tH1 LEU 161 HA 0.03 0.03 0.58 -0.75 4.35 4.23 2p5tH1 LEU 161 HB2 0.01 -0.01 0.16 -0.04 1.64 1.75 2p5tH1 LEU 161 HB3 0.03 0.27 0.24 -0.04 1.64 2.14 2p5tH1 LEU 161 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 2p5tH1 LEU 161 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 2p5tH1 LEU 161 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 2p5tH1 TYR 162 H 0.26 0.21 -0.17 -0.55 8.29 8.03 2p5tH1 TYR 162 HA 0.07 0.14 0.41 -0.75 4.56 4.42 2p5tH1 TYR 162 HB2 0.18 -0.07 0.15 -0.04 3.06 3.27 2p5tH1 TYR 162 HB3 0.07 0.13 0.13 -0.04 2.98 3.27 2p5tH1 TYR 162 HD2 0.13 -0.03 -0.04 -0.04 7.15 7.17 2p5tH1 TYR 162 HE2 0.06 -0.07 0.01 -0.04 6.85 6.81 2p5tH1 ILE 163 H 0.12 0.25 -0.48 -0.55 8.25 7.60 2p5tH1 ILE 163 HA -0.01 0.14 0.70 -0.75 4.18 4.26 2p5tH1 ILE 163 HB 0.05 0.02 0.11 -0.04 1.89 2.03 2p5tH1 ILE 163 HG12 0.14 0.00 -0.07 -0.04 1.49 1.53 2p5tH1 ILE 163 HG13 0.14 0.12 0.02 -0.04 1.21 1.45 2p5tH1 ILE 163 HG23 0.03 -0.02 0.08 -0.04 0.93 0.98 2p5tH1 ILE 163 HD13 0.06 -0.02 0.04 -0.04 0.88 0.92 2p5tH1 ILE 164 H -0.02 0.53 -0.49 -0.55 8.25 7.72 2p5tH1 ILE 164 HA -0.02 0.07 0.54 -0.75 4.18 4.02 2p5tH1 ILE 164 HB -0.00 0.06 0.18 -0.04 1.89 2.08 2p5tH1 ILE 164 HG12 -0.00 -0.04 0.11 -0.04 1.49 1.52 2p5tH1 ILE 164 HG13 0.01 0.12 -0.24 -0.04 1.21 1.06 2p5tH1 ILE 164 HG23 -0.01 -0.04 -0.10 -0.04 0.93 0.74 2p5tH1 ILE 164 HD13 0.00 -0.04 -0.01 -0.04 0.88 0.79 2p5tH1 ASN 165 H -0.04 0.46 0.18 -0.55 8.53 8.58 2p5tH1 ASN 165 HA -0.06 0.11 0.83 -0.75 4.76 4.89 2p5tH1 ASN 165 HB2 -0.05 0.03 0.15 -0.04 2.88 2.96 2p5tH1 ASN 165 HB3 -0.05 -0.05 0.05 -0.04 2.79 2.70 2p5tH1 ASN 165 HD21 -0.02 -0.04 0.00 -0.04 7.03 6.93 2p5tH1 ASN 165 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 2p5tH1 PRO 166 HA -0.27 0.22 0.18 -0.51 4.44 4.06 2p5tH1 PRO 166 HB2 -0.08 -0.03 0.06 -0.04 2.28 2.19 2p5tH1 PRO 166 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 2p5tH1 PRO 166 HG2 -0.05 -0.02 0.05 -0.04 2.03 1.97 2p5tH1 PRO 166 HG3 -0.07 0.08 -0.00 -0.04 2.03 2.00 2p5tH1 PRO 166 HD2 -0.06 0.01 0.14 -0.04 3.68 3.74 2p5tH1 PRO 166 HD3 -0.06 0.38 0.23 -0.04 3.65 4.16 2p5tH1 ASP 178 HA -0.27 0.04 0.19 -0.75 4.63 3.84 2p5tH1 ASP 178 HB2 -0.55 -0.06 0.06 -0.04 2.71 2.12 2p5tH1 ASP 178 HB3 -0.67 0.08 -0.07 -0.04 2.70 1.99 2p5tH1 PHE 179 H -0.37 0.07 0.12 -0.55 8.34 7.60 2p5tH1 PHE 179 HA -0.14 0.23 0.80 -0.75 4.62 4.75 2p5tH1 PHE 179 HB2 -0.06 -0.12 0.21 -0.04 3.15 3.14 2p5tH1 PHE 179 HB3 -0.07 0.06 0.11 -0.04 3.06 3.13 2p5tH1 PHE 179 HD2 -0.03 -0.02 0.06 -0.04 7.28 7.24 2p5tH1 PHE 179 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 2p5tH1 PHE 179 HZ 0.01 0.06 -0.01 -0.04 7.32 7.34 2p5tH1 ILE 180 H 0.08 0.07 0.13 -0.55 8.25 7.98 2p5tH1 ILE 180 HA -0.01 0.07 0.15 -0.75 4.18 3.64 2p5tH1 ILE 180 HB 0.00 -0.03 0.07 -0.04 1.89 1.89 2p5tH1 ILE 180 HG12 0.09 0.09 -0.09 -0.04 1.49 1.53 2p5tH1 ILE 180 HG13 0.12 -0.05 0.06 -0.04 1.21 1.30 2p5tH1 ILE 180 HG23 0.07 0.02 -0.16 -0.04 0.93 0.81 2p5tH1 ILE 180 HD13 0.12 0.03 0.07 -0.04 0.88 1.06 2p5tH1 VAL 181 H -0.20 0.19 -0.33 -0.55 8.24 7.34 2p5tH1 VAL 181 HA -0.70 0.00 0.30 -0.75 4.13 2.99 2p5tH1 VAL 181 HB -0.19 0.10 -0.00 -0.04 2.12 1.99 2p5tH1 VAL 181 HG13 -0.64 0.01 0.03 -0.04 0.97 0.33 2p5tH1 VAL 181 HG23 -0.32 -0.01 0.05 -0.04 0.95 0.63 2p5tH1 ASN 182 H -0.14 0.31 -0.20 -0.55 8.53 7.95 2p5tH1 ASN 182 HA 0.11 0.14 0.56 -0.75 4.76 4.82 2p5tH1 ASN 182 HB2 -0.03 0.04 0.00 -0.04 2.88 2.85 2p5tH1 ASN 182 HB3 0.06 0.02 0.09 -0.04 2.79 2.92 2p5tH1 ASN 182 HD21 -0.05 0.04 0.03 -0.04 7.03 7.01 2p5tH1 ASN 182 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 2p5tH1 HIS 183 H -0.04 0.15 -0.13 -0.55 8.41 7.85 2p5tH1 HIS 183 HA 0.06 0.16 0.77 -0.75 4.63 4.87 2p5tH1 HIS 183 HB2 0.06 -0.03 0.08 -0.04 3.26 3.32 2p5tH1 HIS 183 HB3 0.05 0.02 0.04 -0.04 3.20 3.27 2p5tH1 HIS 183 HD2 0.04 0.03 -0.37 -0.04 6.97 6.63 2p5tH1 HIS 183 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2p5tH1 LEU 184 H 0.14 0.61 -0.01 -0.55 8.37 8.55 2p5tH1 LEU 184 HA 0.13 0.11 0.21 -0.75 4.35 4.05 2p5tH1 LEU 184 HB2 0.16 0.14 0.08 -0.04 1.64 1.98 2p5tH1 LEU 184 HB3 0.37 -0.01 0.04 -0.04 1.64 2.00 2p5tH1 LEU 184 HG 0.10 -0.03 -0.14 -0.04 1.64 1.52 2p5tH1 LEU 184 HD13 0.09 0.01 -0.02 -0.04 0.93 0.97 2p5tH1 LEU 184 HD23 0.23 -0.02 -0.07 -0.04 0.89 1.00 2p5tH1 VAL 185 H 0.23 0.26 -0.16 -0.55 8.24 8.02 2p5tH1 VAL 185 HA 0.05 -0.02 0.34 -0.75 4.13 3.74 2p5tH1 VAL 185 HB 0.15 0.06 0.01 -0.04 2.12 2.31 2p5tH1 VAL 185 HG13 0.06 0.03 -0.02 -0.04 0.97 0.99 2p5tH1 VAL 185 HG23 0.25 0.03 0.01 -0.04 0.95 1.19 2p5tH1 ASP 186 H 0.12 0.21 -0.29 -0.55 8.40 7.88 2p5tH1 ASP 186 HA 0.06 0.03 0.40 -0.75 4.63 4.36 2p5tH1 ASP 186 HB2 0.08 0.11 0.14 -0.04 2.71 3.01 2p5tH1 ASP 186 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 2p5tH1 ASN 187 H 0.08 0.73 -0.03 -0.55 8.53 8.77 2p5tH1 ASN 187 HA 0.04 -0.01 0.45 -0.75 4.76 4.49 2p5tH1 ASN 187 HB2 0.08 0.14 0.04 -0.04 2.88 3.10 2p5tH1 ASN 187 HB3 0.07 -0.09 -0.11 -0.04 2.79 2.62 2p5tH1 ASN 187 HD21 0.03 0.15 -0.55 -0.04 7.03 6.63 2p5tH1 ASN 187 HD22 0.08 0.33 -0.40 -0.04 7.74 7.71 2p5tH1 THR 188 H 0.05 0.66 -0.14 -0.55 8.28 8.31 2p5tH1 THR 188 HA 0.05 0.04 0.35 -0.75 4.39 4.06 2p5tH1 THR 188 HB -0.02 -0.01 0.05 -0.04 4.32 4.29 2p5tH1 THR 188 HG23 -0.07 -0.02 -0.11 -0.04 1.22 0.97 2p5tH1 ARG 189 H 0.03 0.54 -0.13 -0.55 8.46 8.35 2p5tH1 ARG 189 HA 0.01 -0.06 0.45 -0.75 4.34 3.99 2p5tH1 ARG 189 HB2 0.02 -0.04 0.13 -0.04 1.90 1.96 2p5tH1 ARG 189 HB3 0.03 0.16 0.16 -0.04 1.80 2.11 2p5tH1 ARG 189 HG2 0.02 0.05 -0.15 -0.04 1.67 1.55 2p5tH1 ARG 189 HG3 0.02 -0.06 0.06 -0.04 1.67 1.64 2p5tH1 ARG 189 HD2 0.02 0.03 -0.02 -0.04 3.22 3.22 2p5tH1 ARG 189 HD3 0.02 0.04 -0.02 -0.04 3.22 3.21 2p5tH1 LYS 190 H 0.04 0.48 -0.12 -0.55 8.42 8.26 2p5tH1 LYS 190 HA 0.03 0.05 0.42 -0.75 4.32 4.07 2p5tH1 LYS 190 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 2p5tH1 LYS 190 HB3 0.03 0.04 0.12 -0.04 1.79 1.95 2p5tH1 LYS 190 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 2p5tH1 LYS 190 HG3 0.02 0.01 -0.08 -0.04 1.46 1.37 2p5tH1 LYS 190 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 2p5tH1 LYS 190 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2p5tH1 LYS 190 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2p5tH1 LYS 190 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2p5tH1 LEU 191 H 0.07 0.54 -0.12 -0.55 8.37 8.31 2p5tH1 LEU 191 HA 0.06 0.05 0.47 -0.75 4.35 4.17 2p5tH1 LEU 191 HB2 0.17 0.08 0.11 -0.04 1.64 1.96 2p5tH1 LEU 191 HB3 0.34 -0.05 0.00 -0.04 1.64 1.88 2p5tH1 LEU 191 HG 0.09 0.05 0.06 -0.04 1.64 1.81 2p5tH1 LEU 191 HD13 0.22 -0.03 -0.13 -0.04 0.93 0.95 2p5tH1 LEU 191 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 2p5tH1 GLU 192 H 0.07 0.47 -0.22 -0.55 8.60 8.37 2p5tH1 GLU 192 HA 0.10 0.05 0.63 -0.75 4.29 4.31 2p5tH1 GLU 192 HB2 0.04 0.15 0.26 -0.04 2.09 2.49 2p5tH1 GLU 192 HB3 0.05 0.02 -0.00 -0.04 1.99 2.01 2p5tH1 GLU 192 HG2 0.07 0.06 0.07 -0.04 2.34 2.49 2p5tH1 GLU 192 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2p5tH1 GLU 193 H 0.04 0.46 -0.06 -0.55 8.60 8.49 2p5tH1 GLU 193 HA 0.03 0.05 0.41 -0.75 4.29 4.02 2p5tH1 GLU 193 HB2 0.02 0.06 0.20 -0.04 2.09 2.33 2p5tH1 GLU 193 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 2p5tH1 GLU 193 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2p5tH1 GLU 193 HG3 0.02 0.18 0.08 -0.04 2.34 2.58 2p5tH1 LEU 194 H 0.03 0.25 -0.35 -0.55 8.37 7.75 2p5tH1 LEU 194 HA 0.00 0.15 0.69 -0.75 4.35 4.43 2p5tH1 LEU 194 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 2p5tH1 LEU 194 HB3 -0.02 -0.00 0.11 -0.04 1.64 1.69 2p5tH1 LEU 194 HG 0.01 0.15 -0.02 -0.04 1.64 1.73 2p5tH1 LEU 194 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 2p5tH1 LEU 194 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 2p5tH1 ALA 195 H 0.03 0.32 -0.55 -0.55 8.40 7.66 2p5tH1 ALA 195 HA 0.04 0.04 0.29 -0.75 4.34 3.96 2p5tH1 ALA 195 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 2p5tH1 ILE 196 H -0.01 0.21 -0.18 -0.55 8.25 7.72 2p5tH1 ILE 196 HA -0.12 0.16 0.39 -0.75 4.18 3.86 2p5tH1 ILE 196 HB -0.18 0.01 0.08 -0.04 1.89 1.76 2p5tH1 ILE 196 HG12 -0.18 -0.02 -0.01 -0.04 1.49 1.23 2p5tH1 ILE 196 HG13 -0.10 0.18 -0.10 -0.04 1.21 1.15 2p5tH1 ILE 196 HG23 -0.93 -0.04 -0.20 -0.04 0.93 -0.28 2p5tH1 ILE 196 HD13 -0.09 -0.04 -0.02 -0.04 0.88 0.69 2p5tH1 PHE 197 H 0.11 0.02 -0.05 -0.55 8.34 7.87 2p5tH1 PHE 197 HA 0.04 0.19 0.55 -0.75 4.62 4.64 2p5tH1 PHE 197 HB2 0.04 -0.05 -0.13 -0.04 3.15 2.97 2p5tH1 PHE 197 HB3 0.05 -0.03 -0.06 -0.04 3.06 2.97 2p5tH1 PHE 197 HD2 0.03 0.03 -0.32 -0.04 7.28 6.98 2p5tH1 PHE 197 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.22 2p5tH1 PHE 197 HZ 0.02 -0.06 -0.14 -0.04 7.32 7.10 2p5tH1 GLU 198 H 0.19 0.59 0.31 -0.55 8.60 9.15 2p5tH1 GLU 198 HA 0.09 0.16 0.63 -0.75 4.29 4.42 2p5tH1 GLU 198 HB2 0.09 0.02 0.18 -0.04 2.09 2.33 2p5tH1 GLU 198 HB3 0.09 -0.02 0.02 -0.04 1.99 2.05 2p5tH1 GLU 198 HG2 0.05 -0.05 0.02 -0.04 2.34 2.32 2p5tH1 GLU 198 HG3 0.05 0.02 0.11 -0.04 2.34 2.48 2p5tH1 ARG 199 H 0.18 0.16 -0.00 -0.55 8.46 8.24 2p5tH1 ARG 199 HA 0.07 0.10 0.71 -0.75 4.34 4.47 2p5tH1 ARG 199 HB2 0.06 0.14 -0.35 -0.04 1.90 1.71 2p5tH1 ARG 199 HB3 0.08 -0.01 -0.02 -0.04 1.80 1.80 2p5tH1 ARG 199 HG2 0.04 -0.05 -0.32 -0.04 1.67 1.30 2p5tH1 ARG 199 HG3 0.02 -0.07 -0.01 -0.04 1.67 1.57 2p5tH1 ARG 199 HD2 0.04 0.09 -0.10 -0.04 3.22 3.21 2p5tH1 ARG 199 HD3 0.06 0.01 -0.12 -0.04 3.22 3.12 2p5tH1 ILE 200 H 0.09 0.17 0.14 -0.55 8.25 8.09 2p5tH1 ILE 200 HA -0.05 0.26 1.08 -0.75 4.18 4.71 2p5tH1 ILE 200 HB 0.18 -0.03 0.12 -0.04 1.89 2.12 2p5tH1 ILE 200 HG12 -0.14 0.03 -0.07 -0.04 1.49 1.27 2p5tH1 ILE 200 HG13 0.09 0.03 -0.19 -0.04 1.21 1.10 2p5tH1 ILE 200 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 2p5tH1 ILE 200 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.82 2p5tH1 GLN 201 H -0.00 1.00 0.48 -0.55 8.47 9.41 2p5tH1 GLN 201 HA 0.02 0.28 0.99 -0.75 4.36 4.90 2p5tH1 GLN 201 HB2 0.09 0.04 0.05 -0.04 2.15 2.29 2p5tH1 GLN 201 HB3 -0.17 -0.04 -0.01 -0.04 2.02 1.76 2p5tH1 GLN 201 HG2 -0.16 0.04 0.12 -0.04 2.40 2.36 2p5tH1 GLN 201 HG3 -0.02 -0.04 -0.04 -0.04 2.39 2.24 2p5tH1 GLN 201 HE21 0.07 0.06 -0.07 -0.04 6.97 6.99 2p5tH1 GLN 201 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.55 2p5tH1 ILE 202 H -0.18 0.54 0.32 -0.55 8.25 8.39 2p5tH1 ILE 202 HA -0.05 0.22 1.00 -0.75 4.18 4.60 2p5tH1 ILE 202 HB -0.05 -0.07 0.05 -0.04 1.89 1.78 2p5tH1 ILE 202 HG12 -0.12 0.00 -0.09 -0.04 1.49 1.24 2p5tH1 ILE 202 HG13 -0.09 0.03 -0.62 -0.04 1.21 0.48 2p5tH1 ILE 202 HG23 -0.10 -0.00 -0.21 -0.04 0.93 0.58 2p5tH1 ILE 202 HD13 -0.33 -0.03 -0.18 -0.04 0.88 0.30 2p5tH1 TYR 203 H 0.12 0.76 0.39 -0.55 8.29 9.01 2p5tH1 TYR 203 HA -0.00 0.22 1.13 -0.75 4.56 5.14 2p5tH1 TYR 203 HB2 0.00 -0.05 -0.06 -0.04 3.06 2.92 2p5tH1 TYR 203 HB3 0.00 0.08 -0.05 -0.04 2.98 2.97 2p5tH1 TYR 203 HD2 0.01 0.05 -0.30 -0.04 7.15 6.87 2p5tH1 TYR 203 HE2 0.01 0.04 -0.12 -0.04 6.85 6.74 2p5tH1 GLN 204 H 0.13 0.46 0.22 -0.55 8.47 8.74 2p5tH1 GLN 204 HA 0.02 0.23 0.93 -0.75 4.36 4.78 2p5tH1 GLN 204 HB2 0.02 0.00 0.08 -0.04 2.15 2.22 2p5tH1 GLN 204 HB3 -0.00 -0.10 0.14 -0.04 2.02 2.01 2p5tH1 GLN 204 HG2 -0.02 -0.01 -0.21 -0.04 2.40 2.12 2p5tH1 GLN 204 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.31 2p5tH1 GLN 204 HE21 -0.09 0.02 0.04 -0.04 6.97 6.90 2p5tH1 GLN 204 HE22 -0.06 -0.00 -0.00 -0.04 7.69 7.59 2p5tH1 ARG 205 H 0.00 0.19 0.17 -0.55 8.46 8.27 2p5tH1 ARG 205 HA 0.01 0.11 0.33 -0.75 4.34 4.04 2p5tH1 ARG 205 HB2 -0.01 -0.06 0.16 -0.04 1.90 1.95 2p5tH1 ARG 205 HB3 0.00 0.06 0.03 -0.04 1.80 1.85 2p5tH1 ARG 205 HG2 -0.00 0.01 0.04 -0.04 1.67 1.68 2p5tH1 ARG 205 HG3 0.00 0.05 0.10 -0.04 1.67 1.79 2p5tH1 ARG 205 HD2 -0.01 -0.01 0.07 -0.04 3.22 3.22 2p5tH1 ARG 205 HD3 -0.02 -0.07 0.06 -0.04 3.22 3.14 2p5tH1 ASP 206 H 0.02 -0.01 -0.40 -0.55 8.40 7.46 2p5tH1 ASP 206 HA 0.01 0.22 0.57 -0.75 4.63 4.68 2p5tH1 ASP 206 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 2p5tH1 ASP 206 HB3 0.01 -0.02 0.04 -0.04 2.70 2.70 2p5tH1 ARG 207 H 0.04 0.44 -0.51 -0.55 8.46 7.88 2p5tH1 ARG 207 HA 0.07 0.04 0.22 -0.75 4.34 3.91 2p5tH1 ARG 207 HB2 0.03 0.17 0.00 -0.04 1.90 2.06 2p5tH1 ARG 207 HB3 0.02 -0.02 0.10 -0.04 1.80 1.86 2p5tH1 ARG 207 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.55 2p5tH1 ARG 207 HG3 0.01 0.01 -0.31 -0.04 1.67 1.34 2p5tH1 ARG 207 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 2p5tH1 ARG 207 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.09 2p5tH1 SER 208 H 0.06 -0.07 -0.57 -0.55 8.46 7.33 2p5tH1 SER 208 HA 0.06 0.14 0.53 -0.75 4.49 4.46 2p5tH1 SER 208 HB2 0.01 0.09 -0.05 -0.04 3.95 3.97 2p5tH1 SER 208 HB3 0.03 0.06 -0.01 -0.04 3.93 3.96 2p5tH1 CYS 209 H 0.04 0.19 0.14 -0.55 8.50 8.33 2p5tH1 CYS 209 HA -0.32 0.12 0.81 -0.75 4.58 4.44 2p5tH1 CYS 209 HB2 -0.06 0.06 0.06 -0.04 2.97 2.98 2p5tH1 CYS 209 HB3 -0.08 0.00 0.13 -0.04 2.97 2.98 2p5tH1 VAL 210 H -0.15 0.61 0.37 -0.55 8.24 8.51 2p5tH1 VAL 210 HA -0.04 0.12 0.53 -0.75 4.13 3.99 2p5tH1 VAL 210 HB -0.06 0.04 -0.03 -0.04 2.12 2.03 2p5tH1 VAL 210 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 2p5tH1 VAL 210 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 2p5tH1 TYR 211 H -0.09 0.28 0.10 -0.55 8.29 8.03 2p5tH1 TYR 211 HA -0.09 0.16 0.64 -0.75 4.56 4.51 2p5tH1 TYR 211 HB2 -0.10 0.10 -0.19 -0.04 3.06 2.83 2p5tH1 TYR 211 HB3 -0.13 -0.10 -0.05 -0.04 2.98 2.66 2p5tH1 TYR 211 HD2 -0.08 -0.02 -0.33 -0.04 7.15 6.67 2p5tH1 TYR 211 HE2 -0.04 0.04 -0.29 -0.04 6.85 6.53 2p5tH1 ASP 212 H -0.63 0.26 0.07 -0.55 8.40 7.55 2p5tH1 ASP 212 HA -0.18 0.29 0.92 -0.75 4.63 4.91 2p5tH1 ASP 212 HB2 -0.16 0.06 -0.12 -0.04 2.71 2.44 2p5tH1 ASP 212 HB3 -0.19 -0.05 0.15 -0.04 2.70 2.57 2p5tH1 SER 213 H -0.08 0.72 0.30 -0.55 8.46 8.85 2p5tH1 SER 213 HA -0.27 0.22 0.41 -0.75 4.49 4.09 2p5tH1 SER 213 HB2 0.10 0.15 0.14 -0.04 3.95 4.30 2p5tH1 SER 213 HB3 0.30 -0.06 0.17 -0.04 3.93 4.30 2p5tH1 LYS 214 H -0.09 -0.03 -0.33 -0.55 8.42 7.42 2p5tH1 LYS 214 HA -0.03 0.18 0.61 -0.75 4.32 4.32 2p5tH1 LYS 214 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 2p5tH1 LYS 214 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.63 2p5tH1 LYS 214 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.33 2p5tH1 LYS 214 HG3 -0.01 0.05 0.05 -0.04 1.46 1.50 2p5tH1 LYS 214 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2p5tH1 LYS 214 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 2p5tH1 LYS 214 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2p5tH1 LYS 214 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2p5tH1 GLU 215 H -0.17 0.28 -0.13 -0.55 8.60 8.03 2p5tH1 GLU 215 HA -0.08 0.19 0.67 -0.75 4.29 4.32 2p5tH1 GLU 215 HB2 -0.15 -0.02 0.04 -0.04 2.09 1.91 2p5tH1 GLU 215 HB3 -0.08 -0.01 0.06 -0.04 1.99 1.92 2p5tH1 GLU 215 HG2 -0.10 -0.12 -0.04 -0.04 2.34 2.04 2p5tH1 GLU 215 HG3 -0.09 -0.01 -0.01 -0.04 2.34 2.19 2p5tH1 ASN 216 H -0.28 0.46 0.14 -0.55 8.53 8.30 2p5tH1 ASN 216 HA -0.09 0.14 0.97 -0.75 4.76 5.02 2p5tH1 ASN 216 HB2 -0.39 0.05 -0.05 -0.04 2.88 2.46 2p5tH1 ASN 216 HB3 -0.07 -0.08 0.04 -0.04 2.79 2.64 2p5tH1 ASN 216 HD21 -0.15 0.02 -0.09 -0.04 7.03 6.77 2p5tH1 ASN 216 HD22 -0.11 0.10 -0.16 -0.04 7.74 7.53 2p5tH1 THR 217 H -0.02 0.13 0.13 -0.55 8.28 7.97 2p5tH1 THR 217 HA 0.01 0.22 0.62 -0.75 4.39 4.49 2p5tH1 THR 217 HB 0.01 -0.05 -0.03 -0.04 4.32 4.21 2p5tH1 THR 217 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 2p5tH1 THR 218 H 0.05 -0.05 -0.13 -0.55 8.28 7.59 2p5tH1 THR 218 HA 0.06 0.03 0.38 -0.75 4.39 4.11 2p5tH1 THR 218 HB 0.08 -0.01 0.01 -0.04 4.32 4.36 2p5tH1 THR 218 HG23 0.04 -0.00 0.03 -0.04 1.22 1.25 2p5tH1 SER 219 H 0.04 0.07 0.12 -0.55 8.46 8.14 2p5tH1 SER 219 HA 0.04 0.22 0.54 -0.75 4.49 4.54 2p5tH1 SER 219 HB2 0.01 0.18 0.10 -0.04 3.95 4.20 2p5tH1 SER 219 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.95 2p5tH1 ALA 220 H -0.18 0.25 0.11 -0.55 8.40 8.03 2p5tH1 ALA 220 HA -1.11 0.13 0.35 -0.75 4.34 2.96 2p5tH1 ALA 220 HB3 -0.42 0.04 -0.03 -0.04 1.41 0.96 2p5tH1 ALA 221 H -0.13 0.17 -0.13 -0.55 8.40 7.76 2p5tH1 ALA 221 HA -0.11 0.04 0.36 -0.75 4.34 3.87 2p5tH1 ALA 221 HB3 -0.03 0.03 0.04 -0.04 1.41 1.42 2p5tH1 ASP 222 H -0.09 0.15 -0.48 -0.55 8.40 7.44 2p5tH1 ASP 222 HA -0.03 0.07 0.44 -0.75 4.63 4.36 2p5tH1 ASP 222 HB2 -0.04 0.16 0.02 -0.04 2.71 2.81 2p5tH1 ASP 222 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 2p5tH1 VAL 223 H -0.19 0.35 -0.35 -0.55 8.24 7.50 2p5tH1 VAL 223 HA -0.09 0.09 0.48 -0.75 4.13 3.85 2p5tH1 VAL 223 HB -0.31 0.13 0.08 -0.04 2.12 1.98 2p5tH1 VAL 223 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 2p5tH1 VAL 223 HG23 -0.02 0.06 -0.07 -0.04 0.95 0.88 2p5tH1 LEU 224 H -0.24 0.45 -0.13 -0.55 8.37 7.90 2p5tH1 LEU 224 HA -0.51 0.02 0.38 -0.75 4.35 3.49 2p5tH1 LEU 224 HB2 -0.23 0.11 0.14 -0.04 1.64 1.62 2p5tH1 LEU 224 HB3 -0.55 -0.05 -0.08 -0.04 1.64 0.93 2p5tH1 LEU 224 HG -0.28 0.07 -0.12 -0.04 1.64 1.26 2p5tH1 LEU 224 HD13 -0.13 -0.03 -0.26 -0.04 0.93 0.47 2p5tH1 LEU 224 HD23 -0.33 -0.01 -0.15 -0.04 0.89 0.35 2p5tH1 GLN 225 H -0.13 0.67 -0.02 -0.55 8.47 8.44 2p5tH1 GLN 225 HA 0.03 -0.01 0.42 -0.75 4.36 4.04 2p5tH1 GLN 225 HB2 0.04 0.05 0.13 -0.04 2.15 2.33 2p5tH1 GLN 225 HB3 0.01 0.17 0.07 -0.04 2.02 2.23 2p5tH1 GLN 225 HG2 0.11 0.01 -0.03 -0.04 2.40 2.45 2p5tH1 GLN 225 HG3 0.22 -0.01 -0.13 -0.04 2.39 2.43 2p5tH1 GLN 225 HE21 0.16 0.00 -0.00 -0.04 6.97 7.09 2p5tH1 GLN 225 HE22 0.20 0.02 -0.02 -0.04 7.69 7.86 2p5tH1 GLU 226 H -0.09 0.35 -0.50 -0.55 8.60 7.81 2p5tH1 GLU 226 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 2p5tH1 GLU 226 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 2p5tH1 GLU 226 HB3 -0.08 0.19 0.13 -0.04 1.99 2.19 2p5tH1 GLU 226 HG2 -0.03 -0.00 -0.02 -0.04 2.34 2.24 2p5tH1 GLU 226 HG3 -0.05 0.00 -0.23 -0.04 2.34 2.03 2p5tH1 LEU 227 H -0.25 0.44 -0.12 -0.55 8.37 7.89 2p5tH1 LEU 227 HA -0.16 0.05 0.39 -0.75 4.35 3.88 2p5tH1 LEU 227 HB2 -0.48 0.03 0.05 -0.04 1.64 1.20 2p5tH1 LEU 227 HB3 -0.23 -0.10 -0.15 -0.04 1.64 1.12 2p5tH1 LEU 227 HG -0.21 0.26 -0.02 -0.04 1.64 1.64 2p5tH1 LEU 227 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 2p5tH1 LEU 227 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 2p5tH1 PHE 228 H -0.43 0.58 -0.13 -0.55 8.34 7.80 2p5tH1 PHE 228 HA -0.34 -0.00 0.50 -0.75 4.62 4.02 2p5tH1 PHE 228 HB2 -1.22 0.08 0.12 -0.04 3.15 2.09 2p5tH1 PHE 228 HB3 -1.29 -0.05 0.03 -0.04 3.06 1.71 2p5tH1 PHE 228 HD2 -0.30 0.07 -0.09 -0.04 7.28 6.92 2p5tH1 PHE 228 HE2 -0.10 -0.13 0.03 -0.04 7.38 7.14 2p5tH1 PHE 228 HZ -0.07 -0.07 -0.02 -0.04 7.32 7.12 2p5tH1 PHE 229 H -0.09 0.48 -0.03 -0.55 8.34 8.15 2p5tH1 PHE 229 HA 0.12 0.17 0.76 -0.75 4.62 4.92 2p5tH1 PHE 229 HB2 0.07 0.06 0.03 -0.04 3.15 3.27 2p5tH1 PHE 229 HB3 0.07 -0.04 0.10 -0.04 3.06 3.15 2p5tH1 PHE 229 HD2 0.09 0.06 -0.05 -0.04 7.28 7.34 2p5tH1 PHE 229 HE2 0.06 -0.04 -0.02 -0.04 7.38 7.35 2p5tH1 PHE 229 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 2p5tH1 GLY 230 H 0.06 0.39 -0.04 -0.55 8.43 8.29 2p5tH1 GLY 230 HA2 0.12 0.01 0.49 -0.51 4.01 4.11 2p5tH1 GLY 230 HA3 0.06 0.06 0.38 -0.51 4.01 4.00 2p5tH1 GLU 231 H 0.09 0.05 0.13 -0.55 8.60 8.33 2p5tH1 GLU 231 HA 0.17 -0.02 0.45 -0.75 4.29 4.15 2p5tH1 GLU 231 HB2 0.08 -0.00 0.15 -0.04 2.09 2.27 2p5tH1 GLU 231 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 2p5tH1 GLU 231 HG2 0.07 -0.06 -0.06 -0.04 2.34 2.25 2p5tH1 GLU 231 HG3 0.13 0.26 -0.08 -0.04 2.34 2.60 2p5tH1 TRP 232 H 0.41 0.07 0.19 -0.55 7.97 8.10 2p5tH1 TRP 232 HA 0.02 0.10 0.76 -0.75 4.62 4.75 2p5tH1 TRP 232 HB2 0.02 -0.00 0.17 -0.04 3.23 3.37 2p5tH1 TRP 232 HB3 0.02 -0.01 0.02 -0.04 3.23 3.22 2p5tH1 TRP 232 HD1 0.04 0.11 -0.00 -0.04 7.22 7.33 2p5tH1 TRP 232 HE1 0.04 0.03 0.04 -0.04 10.20 10.27 2p5tH1 TRP 232 HE3 0.02 -0.05 -0.14 -0.04 7.59 7.38 2p5tH1 TRP 232 HZ2 0.03 -0.09 0.02 -0.04 7.44 7.36 2p5tH1 TRP 232 HZ3 0.01 0.05 -0.18 -0.04 7.13 6.98 2p5tH1 TRP 232 HH2 0.02 -0.01 -0.08 -0.04 7.19 7.08 2p5tH1 SER 233 H 0.02 0.07 0.19 -0.55 8.46 8.20 2p5tH1 SER 233 HA 0.08 0.26 0.73 -0.75 4.49 4.80 2p5tH1 SER 233 HB2 0.02 0.03 0.17 -0.04 3.95 4.14 2p5tH1 SER 233 HB3 -0.00 0.17 0.12 -0.04 3.93 4.18 2p5tH1 GLN 234 H 0.06 0.23 0.17 -0.55 8.47 8.38 2p5tH1 GLN 234 HA 0.09 0.13 0.48 -0.75 4.36 4.31 2p5tH1 GLN 234 HB2 0.05 0.08 0.11 -0.04 2.15 2.35 2p5tH1 GLN 234 HB3 0.04 -0.01 0.16 -0.04 2.02 2.17 2p5tH1 GLN 234 HG2 0.03 0.06 -0.01 -0.04 2.40 2.44 2p5tH1 GLN 234 HG3 0.04 -0.01 -0.25 -0.04 2.39 2.13 2p5tH1 GLN 234 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 2p5tH1 GLN 234 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 2p5tH1 VAL 235 H 0.04 0.09 -0.08 -0.55 8.24 7.74 2p5tH1 VAL 235 HA 0.03 0.16 0.41 -0.75 4.13 3.98 2p5tH1 VAL 235 HB 0.00 -0.04 0.05 -0.04 2.12 2.08 2p5tH1 VAL 235 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 2p5tH1 VAL 235 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 2p5tH1 GLU 236 H 0.04 0.05 -0.30 -0.55 8.60 7.85 2p5tH1 GLU 236 HA -0.01 0.08 0.44 -0.75 4.29 4.05 2p5tH1 GLU 236 HB2 0.00 0.07 0.20 -0.04 2.09 2.32 2p5tH1 GLU 236 HB3 -0.44 0.03 0.06 -0.04 1.99 1.61 2p5tH1 GLU 236 HG2 -0.22 0.01 0.10 -0.04 2.34 2.19 2p5tH1 GLU 236 HG3 -0.11 -0.06 0.09 -0.04 2.34 2.22 2p5tH1 LYS 237 H 0.28 0.55 -0.03 -0.55 8.42 8.67 2p5tH1 LYS 237 HA 0.38 0.03 0.43 -0.75 4.32 4.40 2p5tH1 LYS 237 HB2 0.14 0.08 0.08 -0.04 1.87 2.12 2p5tH1 LYS 237 HB3 0.09 0.02 0.03 -0.04 1.79 1.89 2p5tH1 LYS 237 HG2 0.14 -0.03 0.02 -0.04 1.46 1.54 2p5tH1 LYS 237 HG3 0.37 0.13 -0.01 -0.04 1.46 1.91 2p5tH1 LYS 237 HD2 0.09 -0.01 -0.07 -0.04 1.69 1.65 2p5tH1 LYS 237 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2p5tH1 LYS 237 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 2p5tH1 LYS 237 HE3 0.17 0.08 -0.22 -0.04 2.99 2.98 2p5tH1 GLU 238 H 0.11 0.30 -0.57 -0.55 8.60 7.90 2p5tH1 GLU 238 HA 0.06 0.07 0.49 -0.75 4.29 4.15 2p5tH1 GLU 238 HB2 0.05 0.13 0.14 -0.04 2.09 2.37 2p5tH1 GLU 238 HB3 0.05 0.19 0.14 -0.04 1.99 2.33 2p5tH1 GLU 238 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.27 2p5tH1 GLU 238 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 2p5tH1 MET 239 H 0.09 0.33 -0.09 -0.55 8.47 8.26 2p5tH1 MET 239 HA 0.05 0.06 0.67 -0.75 4.52 4.55 2p5tH1 MET 239 HB2 0.06 0.09 0.24 -0.04 2.15 2.49 2p5tH1 MET 239 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 2p5tH1 MET 239 HG2 0.02 0.01 0.05 -0.04 2.63 2.67 2p5tH1 MET 239 HG3 0.03 0.14 0.06 -0.04 2.56 2.75 2p5tH1 MET 239 HE3 -0.04 -0.03 -0.02 -0.04 2.10 1.97 2p5tH1 LEU 240 H 0.22 0.54 -0.05 -0.55 8.37 8.52 2p5tH1 LEU 240 HA 0.14 0.02 0.45 -0.75 4.35 4.21 2p5tH1 LEU 240 HB2 0.49 -0.06 0.07 -0.04 1.64 2.11 2p5tH1 LEU 240 HB3 0.18 0.14 0.11 -0.04 1.64 2.03 2p5tH1 LEU 240 HG 0.03 0.02 0.04 -0.04 1.64 1.68 2p5tH1 LEU 240 HD13 0.14 -0.02 -0.00 -0.04 0.93 1.01 2p5tH1 LEU 240 HD23 -0.26 0.00 -0.01 -0.04 0.89 0.59 2p5tH1 GLN 241 H 0.08 0.17 -0.67 -0.55 8.47 7.50 2p5tH1 GLN 241 HA 0.02 0.09 0.70 -0.75 4.36 4.42 2p5tH1 GLN 241 HB2 0.04 0.16 0.23 -0.04 2.15 2.54 2p5tH1 GLN 241 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 2p5tH1 GLN 241 HG2 0.02 -0.03 0.01 -0.04 2.40 2.35 2p5tH1 GLN 241 HG3 0.04 0.16 0.04 -0.04 2.39 2.58 2p5tH1 GLN 241 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2p5tH1 GLN 241 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 2p5tH1 VAL 242 H 0.04 0.47 0.08 -0.55 8.24 8.28 2p5tH1 VAL 242 HA 0.02 0.05 0.48 -0.75 4.13 3.92 2p5tH1 VAL 242 HB 0.03 0.01 0.16 -0.04 2.12 2.27 2p5tH1 VAL 242 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 2p5tH1 VAL 242 HG23 0.02 0.09 0.10 -0.04 0.95 1.12 2p5tH1 GLY 243 H 0.04 0.70 -0.03 -0.55 8.43 8.59 2p5tH1 GLY 243 HA2 0.01 0.05 0.48 -0.51 4.01 4.04 2p5tH1 GLY 243 HA3 0.02 0.05 0.23 -0.51 4.01 3.81 2p5tH1 GLU 244 H 0.02 0.29 -0.40 -0.55 8.60 7.96 2p5tH1 GLU 244 HA -0.01 0.02 0.37 -0.75 4.29 3.92 2p5tH1 GLU 244 HB2 0.01 0.61 0.32 -0.04 2.09 2.99 2p5tH1 GLU 244 HB3 -0.00 -0.00 0.07 -0.04 1.99 2.02 2p5tH1 GLU 244 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 2p5tH1 GLU 244 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 2p5tH1 LYS 245 H 0.00 0.54 -0.14 -0.55 8.42 8.27 2p5tH1 LYS 245 HA -0.01 0.04 0.44 -0.75 4.32 4.04 2p5tH1 LYS 245 HB2 0.00 0.08 0.19 -0.04 1.87 2.10 2p5tH1 LYS 245 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.72 2p5tH1 LYS 245 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2p5tH1 LYS 245 HG3 0.00 0.07 0.08 -0.04 1.46 1.57 2p5tH1 LYS 245 HD2 0.01 0.00 -0.01 -0.04 1.69 1.64 2p5tH1 LYS 245 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2p5tH1 LYS 245 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2p5tH1 LYS 245 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2p5tH1 ARG 246 H 0.00 0.49 -0.09 -0.55 8.46 8.31 2p5tH1 ARG 246 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 2p5tH1 ARG 246 HB2 0.00 0.06 0.17 -0.04 1.90 2.09 2p5tH1 ARG 246 HB3 -0.00 0.08 0.11 -0.04 1.80 1.95 2p5tH1 ARG 246 HG2 0.01 -0.02 0.02 -0.04 1.67 1.63 2p5tH1 ARG 246 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 2p5tH1 ARG 246 HD2 0.00 -0.05 0.12 -0.04 3.22 3.25 2p5tH1 ARG 246 HD3 0.01 -0.00 0.04 -0.04 3.22 3.22 2p5tH1 LEU 247 H -0.01 0.28 -0.77 -0.55 8.37 7.33 2p5tH1 LEU 247 HA -0.03 0.08 0.70 -0.75 4.35 4.35 2p5tH1 LEU 247 HB2 -0.04 0.08 0.05 -0.04 1.64 1.69 2p5tH1 LEU 247 HB3 -0.03 0.11 0.11 -0.04 1.64 1.78 2p5tH1 LEU 247 HG -0.06 0.00 -0.13 -0.04 1.64 1.42 2p5tH1 LEU 247 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.78 2p5tH1 LEU 247 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 2p5tH1 ASN 248 H -0.02 0.49 0.10 -0.55 8.53 8.55 2p5tH1 ASN 248 HA -0.03 0.06 0.53 -0.75 4.76 4.57 2p5tH1 ASN 248 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 2p5tH1 ASN 248 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.77 2p5tH1 ASN 248 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.86 2p5tH1 ASN 248 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 2p5tH1 GLU 249 H -0.01 0.38 -0.29 -0.55 8.60 8.13 2p5tH1 GLU 249 HA -0.01 0.10 0.41 -0.75 4.29 4.05 2p5tH1 GLU 249 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 2p5tH1 GLU 249 HB3 -0.00 -0.02 -0.07 -0.04 1.99 1.86 2p5tH1 GLU 249 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.23 2p5tH1 GLU 249 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 2p5tH1 LEU 250 H -0.01 0.34 -0.20 -0.55 8.37 7.95 2p5tH1 LEU 250 HA 0.00 0.05 0.55 -0.75 4.35 4.20 2p5tH1 LEU 250 HB2 -0.00 0.29 0.23 -0.04 1.64 2.11 2p5tH1 LEU 250 HB3 -0.02 0.01 0.04 -0.04 1.64 1.62 2p5tH1 LEU 250 HG 0.02 0.02 0.03 -0.04 1.64 1.68 2p5tH1 LEU 250 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2p5tH1 LEU 250 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 2p5tH1 LEU 251 H -0.03 0.27 -0.55 -0.55 8.37 7.51 2p5tH1 LEU 251 HA -0.07 0.17 0.82 -0.75 4.35 4.51 2p5tH1 LEU 251 HB2 -0.05 0.26 0.14 -0.04 1.64 1.95 2p5tH1 LEU 251 HB3 -0.05 -0.04 0.19 -0.04 1.64 1.70 2p5tH1 LEU 251 HG -0.11 0.01 -0.00 -0.04 1.64 1.49 2p5tH1 LEU 251 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 2p5tH1 LEU 251 HD23 -0.10 -0.01 0.06 -0.04 0.89 0.80 2p5tH1 GLU 252 H -0.02 0.05 -0.49 -0.55 8.60 7.60 2p5tH1 GLU 252 HA -0.01 0.09 0.41 -0.75 4.29 4.01 2p5tH1 GLU 252 HB2 -0.01 0.11 0.03 -0.04 2.09 2.18 2p5tH1 GLU 252 HB3 -0.01 -0.09 0.13 -0.04 1.99 1.98 2p5tH1 GLU 252 HG2 -0.01 -0.08 0.13 -0.04 2.34 2.34 2p5tH1 GLU 252 HG3 -0.02 0.23 -0.06 -0.04 2.34 2.45 2p5tH1 LYS 253 H -0.00 -0.07 -0.13 -0.55 8.42 7.66 2p5tH1 LYS 253 HA 0.01 0.10 0.40 -0.75 4.32 4.07 2p5tH1 LYS 253 HB2 0.02 0.07 0.16 -0.04 1.87 2.07 2p5tH1 LYS 253 HB3 0.03 -0.00 0.08 -0.04 1.79 1.86 2p5tH1 LYS 253 HG2 0.01 -0.04 0.02 -0.04 1.46 1.42 2p5tH1 LYS 253 HG3 0.01 0.15 -0.05 -0.04 1.46 1.53 2p5tH1 LYS 253 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 2p5tH1 LYS 253 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 2p5tH1 LYS 253 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 2p5tH1 LYS 253 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96