============================================================================= 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 8 0.840 25.621 106.870 12.457 -99.200 -91.000 PHE 10 1.000 27.151 97.786 19.518 -99.200 -91.000 TRP 11 1.040 22.383 100.902 17.787 -99.200 -91.000 TRP6 11 1.020 21.223 98.868 18.103 -99.200 -91.000 PHE 13 1.000 30.780 95.103 15.661 -99.200 -91.000 TYR 19 0.840 25.382 90.691 4.765 -99.200 -91.000 TYR 20 0.840 31.453 86.749 10.448 -99.200 -91.000 TYR 30 0.840 20.035 78.779 3.732 -99.200 -91.000 PHE 46 1.000 20.345 87.923 6.088 -99.200 -91.000 PHE 54 1.000 35.268 73.810 8.359 -99.200 -91.000 HIS 58 0.900 43.719 61.349 12.178 -99.200 -91.000 PHE 86 1.000 -1.559 71.424 3.461 -99.200 -91.000 HIS 88 0.900 6.236 66.712 1.898 -99.200 -91.000 TRP 104 1.040 19.094 56.320 7.026 -99.200 -91.000 TRP6 104 1.020 20.580 56.392 5.158 -99.200 -91.000 HIS 116 0.900 47.396 60.082 20.324 -99.200 -91.000 HIS 118 0.900 45.382 54.566 17.722 -99.200 -91.000 PHE 130 1.000 38.905 53.660 28.088 -99.200 -91.000 HIS 131 0.900 37.877 50.528 35.444 -99.200 -91.000 TRP 158 1.040 30.119 48.513 21.112 -99.200 -91.000 TRP6 158 1.020 30.983 48.540 18.891 -99.200 -91.000 PHE 168 1.000 26.263 53.927 19.686 -99.200 -91.000 HIS 194 0.900 11.216 50.056 29.823 -99.200 -91.000 PHE 203 1.000 15.107 46.196 21.538 -99.200 -91.000 TYR 226 0.840 14.860 50.518 13.690 -99.200 -91.000 TYR 233 0.840 7.223 56.737 12.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwtH1 ASP 11 HA 0.01 0.03 0.22 -0.75 4.63 4.13 2uwtH1 ASP 11 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2uwtH1 ASP 11 HB3 0.01 0.09 0.08 -0.04 2.70 2.84 2uwtH1 LEU 12 H 0.01 0.18 0.13 -0.55 8.37 8.14 2uwtH1 LEU 12 HA 0.02 0.11 0.31 -0.75 4.35 4.03 2uwtH1 LEU 12 HB2 0.01 0.02 0.17 -0.04 1.64 1.79 2uwtH1 LEU 12 HB3 0.01 0.03 0.03 -0.04 1.64 1.66 2uwtH1 LEU 12 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2uwtH1 LEU 12 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2uwtH1 LEU 12 HD23 0.01 0.01 0.02 -0.04 0.89 0.90 2uwtH1 ALA 13 H 0.02 0.10 -0.14 -0.55 8.40 7.83 2uwtH1 ALA 13 HA 0.03 0.13 0.55 -0.75 4.34 4.30 2uwtH1 ALA 13 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2uwtH1 SER 14 H 0.04 0.13 -0.18 -0.55 8.46 7.91 2uwtH1 SER 14 HA 0.08 0.04 0.49 -0.75 4.49 4.35 2uwtH1 SER 14 HB2 0.02 0.24 0.17 -0.04 3.95 4.34 2uwtH1 SER 14 HB3 0.02 0.02 -0.05 -0.04 3.93 3.89 2uwtH1 LEU 15 H 0.05 0.48 -0.12 -0.55 8.37 8.23 2uwtH1 LEU 15 HA 0.11 0.04 0.42 -0.75 4.35 4.17 2uwtH1 LEU 15 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 2uwtH1 LEU 15 HB3 0.05 0.06 0.13 -0.04 1.64 1.83 2uwtH1 LEU 15 HG 0.09 -0.00 -0.27 -0.04 1.64 1.41 2uwtH1 LEU 15 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 2uwtH1 LEU 15 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 2uwtH1 ALA 16 H 0.07 0.39 -0.25 -0.55 8.40 8.07 2uwtH1 ALA 16 HA 0.08 0.02 0.34 -0.75 4.34 4.03 2uwtH1 ALA 16 HB3 0.04 0.04 0.15 -0.04 1.41 1.59 2uwtH1 ILE 17 H 0.13 0.44 -0.21 -0.55 8.25 8.06 2uwtH1 ILE 17 HA 0.15 0.05 0.39 -0.75 4.18 4.00 2uwtH1 ILE 17 HB 0.11 0.03 0.11 -0.04 1.89 2.10 2uwtH1 ILE 17 HG12 0.26 -0.00 0.00 -0.04 1.49 1.71 2uwtH1 ILE 17 HG13 0.50 -0.02 -0.04 -0.04 1.21 1.61 2uwtH1 ILE 17 HG23 0.19 0.02 0.09 -0.04 0.93 1.19 2uwtH1 ILE 17 HD13 0.05 -0.00 0.03 -0.04 0.88 0.92 2uwtH1 TYR 18 H 0.32 0.52 -0.07 -0.55 8.29 8.50 2uwtH1 TYR 18 HA 0.26 0.01 0.49 -0.75 4.56 4.57 2uwtH1 TYR 18 HB2 0.11 0.01 0.13 -0.04 3.06 3.27 2uwtH1 TYR 18 HB3 0.10 0.10 0.21 -0.04 2.98 3.34 2uwtH1 TYR 18 HD2 0.07 0.02 -0.02 -0.04 7.15 7.17 2uwtH1 TYR 18 HE2 0.04 0.00 -0.02 -0.04 6.85 6.82 2uwtH1 SER 19 H 0.25 0.74 -0.02 -0.55 8.46 8.89 2uwtH1 SER 19 HA 0.02 -0.01 0.45 -0.75 4.49 4.19 2uwtH1 SER 19 HB2 0.11 0.12 0.12 -0.04 3.95 4.25 2uwtH1 SER 19 HB3 0.07 -0.07 0.05 -0.04 3.93 3.94 2uwtH1 PHE 20 H 0.20 0.43 -0.37 -0.55 8.34 8.04 2uwtH1 PHE 20 HA 0.00 0.01 0.38 -0.75 4.62 4.25 2uwtH1 PHE 20 HB2 -0.11 0.03 0.12 -0.04 3.15 3.16 2uwtH1 PHE 20 HB3 -0.19 0.11 0.19 -0.04 3.06 3.13 2uwtH1 PHE 20 HD2 -0.62 0.03 -0.10 -0.04 7.28 6.55 2uwtH1 PHE 20 HE2 -0.42 0.01 -0.03 -0.04 7.38 6.90 2uwtH1 PHE 20 HZ -0.12 0.01 -0.02 -0.04 7.32 7.16 2uwtH1 TRP 21 H 0.23 0.53 -0.03 -0.55 7.97 8.15 2uwtH1 TRP 21 HA -0.05 0.02 0.50 -0.75 4.62 4.34 2uwtH1 TRP 21 HB2 -0.03 0.13 0.20 -0.04 3.23 3.49 2uwtH1 TRP 21 HB3 -0.03 -0.03 0.05 -0.04 3.23 3.18 2uwtH1 TRP 21 HD1 0.14 0.12 -0.01 -0.04 7.22 7.43 2uwtH1 TRP 21 HE1 0.11 -0.03 -0.00 -0.04 10.20 10.23 2uwtH1 TRP 21 HE3 0.03 -0.03 0.07 -0.04 7.59 7.61 2uwtH1 TRP 21 HZ2 0.09 -0.01 -0.01 -0.04 7.44 7.47 2uwtH1 TRP 21 HZ3 0.07 0.01 -0.01 -0.04 7.13 7.17 2uwtH1 TRP 21 HH2 0.09 0.01 -0.01 -0.04 7.19 7.24 2uwtH1 ILE 22 H -0.02 0.43 -0.25 -0.55 8.25 7.86 2uwtH1 ILE 22 HA -0.05 0.03 0.50 -0.75 4.18 3.90 2uwtH1 ILE 22 HB -0.10 0.14 0.19 -0.04 1.89 2.08 2uwtH1 ILE 22 HG12 -0.19 -0.03 0.03 -0.04 1.49 1.25 2uwtH1 ILE 22 HG13 -0.37 0.05 0.04 -0.04 1.21 0.88 2uwtH1 ILE 22 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2uwtH1 ILE 22 HD13 -0.46 -0.02 -0.05 -0.04 0.88 0.32 2uwtH1 PHE 23 H -0.00 0.66 0.01 -0.55 8.34 8.45 2uwtH1 PHE 23 HA -0.13 -0.01 0.40 -0.75 4.62 4.13 2uwtH1 PHE 23 HB2 -0.14 -0.03 0.13 -0.04 3.15 3.06 2uwtH1 PHE 23 HB3 -0.35 0.10 0.24 -0.04 3.06 3.01 2uwtH1 PHE 23 HD2 -0.47 0.05 -0.01 -0.04 7.28 6.81 2uwtH1 PHE 23 HE2 -0.11 0.00 -0.03 -0.04 7.38 7.20 2uwtH1 PHE 23 HZ -0.06 0.01 -0.02 -0.04 7.32 7.20 2uwtH1 LEU 24 H -0.37 0.54 -0.24 -0.55 8.37 7.76 2uwtH1 LEU 24 HA -0.63 -0.02 0.31 -0.75 4.35 3.26 2uwtH1 LEU 24 HB2 -0.87 0.03 0.10 -0.04 1.64 0.85 2uwtH1 LEU 24 HB3 -0.30 0.06 0.14 -0.04 1.64 1.50 2uwtH1 LEU 24 HG -0.04 -0.01 -0.12 -0.04 1.64 1.43 2uwtH1 LEU 24 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.85 2uwtH1 LEU 24 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 2uwtH1 ALA 25 H -0.06 0.59 -0.06 -0.55 8.40 8.32 2uwtH1 ALA 25 HA 0.04 0.00 0.61 -0.75 4.34 4.23 2uwtH1 ALA 25 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 2uwtH1 GLY 26 H -0.14 0.57 -0.07 -0.55 8.43 8.24 2uwtH1 GLY 26 HA2 -0.02 0.00 0.47 -0.51 4.01 3.95 2uwtH1 GLY 26 HA3 -0.12 0.07 0.34 -0.51 4.01 3.79 2uwtH1 LEU 27 H -0.44 0.54 -0.08 -0.55 8.37 7.85 2uwtH1 LEU 27 HA -0.13 0.01 0.47 -0.75 4.35 3.95 2uwtH1 LEU 27 HB2 -0.95 0.02 0.09 -0.04 1.64 0.76 2uwtH1 LEU 27 HB3 -0.45 0.09 0.17 -0.04 1.64 1.41 2uwtH1 LEU 27 HG -0.05 -0.01 -0.17 -0.04 1.64 1.37 2uwtH1 LEU 27 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 2uwtH1 LEU 27 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2uwtH1 ILE 28 H -0.07 0.62 -0.04 -0.55 8.25 8.21 2uwtH1 ILE 28 HA -0.02 -0.00 0.44 -0.75 4.18 3.84 2uwtH1 ILE 28 HB 0.06 0.13 0.21 -0.04 1.89 2.25 2uwtH1 ILE 28 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 2uwtH1 ILE 28 HG13 -0.02 0.02 0.09 -0.04 1.21 1.26 2uwtH1 ILE 28 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 2uwtH1 ILE 28 HD13 0.08 -0.02 -0.02 -0.04 0.88 0.88 2uwtH1 TYR 29 H 0.18 0.44 -0.27 -0.55 8.29 8.09 2uwtH1 TYR 29 HA 0.17 0.01 0.45 -0.75 4.56 4.44 2uwtH1 TYR 29 HB2 0.09 0.06 0.14 -0.04 3.06 3.31 2uwtH1 TYR 29 HB3 0.04 0.13 0.23 -0.04 2.98 3.35 2uwtH1 TYR 29 HD2 0.16 -0.01 -0.04 -0.04 7.15 7.22 2uwtH1 TYR 29 HE2 0.04 0.02 -0.00 -0.04 6.85 6.87 2uwtH1 TYR 30 H 0.25 0.71 0.06 -0.55 8.29 8.76 2uwtH1 TYR 30 HA -0.07 -0.01 0.46 -0.75 4.56 4.19 2uwtH1 TYR 30 HB2 0.01 -0.04 0.14 -0.04 3.06 3.14 2uwtH1 TYR 30 HB3 -0.05 0.10 0.25 -0.04 2.98 3.24 2uwtH1 TYR 30 HD2 -0.03 0.03 0.01 -0.04 7.15 7.11 2uwtH1 TYR 30 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 2uwtH1 LEU 31 H -0.02 0.61 -0.24 -0.55 8.37 8.18 2uwtH1 LEU 31 HA -0.38 -0.01 0.27 -0.75 4.35 3.49 2uwtH1 LEU 31 HB2 -0.07 0.04 0.15 -0.04 1.64 1.72 2uwtH1 LEU 31 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.43 2uwtH1 LEU 31 HG 0.16 0.06 0.03 -0.04 1.64 1.85 2uwtH1 LEU 31 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2uwtH1 LEU 31 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 2uwtH1 GLN 32 H -0.29 0.75 0.02 -0.55 8.47 8.41 2uwtH1 GLN 32 HA -0.35 -0.01 0.46 -0.75 4.36 3.70 2uwtH1 GLN 32 HB2 -0.56 -0.02 0.14 -0.04 2.15 1.68 2uwtH1 GLN 32 HB3 -1.06 0.06 0.16 -0.04 2.02 1.14 2uwtH1 GLN 32 HG2 -1.43 -0.07 -0.01 -0.04 2.40 0.85 2uwtH1 GLN 32 HG3 -1.12 0.03 -0.16 -0.04 2.39 1.11 2uwtH1 GLN 32 HE21 -0.16 0.01 -0.03 -0.04 6.97 6.75 2uwtH1 GLN 32 HE22 -0.33 0.02 -0.07 -0.04 7.69 7.27 2uwtH1 THR 33 H -0.48 0.58 -0.09 -0.55 8.28 7.74 2uwtH1 THR 33 HA -0.36 0.06 0.36 -0.75 4.39 3.69 2uwtH1 THR 33 HB -0.23 0.01 0.01 -0.04 4.32 4.06 2uwtH1 THR 33 HG23 -0.49 0.03 0.02 -0.04 1.22 0.73 2uwtH1 GLU 34 H -0.41 0.70 -0.04 -0.55 8.60 8.31 2uwtH1 GLU 34 HA -0.23 0.01 0.48 -0.75 4.29 3.80 2uwtH1 GLU 34 HB2 -0.44 0.13 0.16 -0.04 2.09 1.90 2uwtH1 GLU 34 HB3 -0.25 -0.09 0.02 -0.04 1.99 1.62 2uwtH1 GLU 34 HG2 -1.00 0.17 0.07 -0.04 2.34 1.54 2uwtH1 GLU 34 HG3 -0.80 -0.10 -0.00 -0.04 2.34 1.39 2uwtH1 ASN 35 H -0.27 0.43 -0.51 -0.55 8.53 7.63 2uwtH1 ASN 35 HA -0.11 0.03 0.58 -0.75 4.76 4.51 2uwtH1 ASN 35 HB2 -0.19 0.13 0.18 -0.04 2.88 2.96 2uwtH1 ASN 35 HB3 -0.10 -0.08 0.19 -0.04 2.79 2.75 2uwtH1 ASN 35 HD21 -0.11 -0.13 -0.04 -0.04 7.03 6.71 2uwtH1 ASN 35 HD22 -0.18 0.64 0.09 -0.04 7.74 8.25 2uwtH1 MET 36 H -0.23 0.53 -0.58 -0.55 8.47 7.65 2uwtH1 MET 36 HA -0.25 0.17 0.86 -0.75 4.52 4.55 2uwtH1 MET 36 HB2 -0.37 0.17 0.10 -0.04 2.15 2.01 2uwtH1 MET 36 HB3 -0.70 -0.11 0.13 -0.04 2.03 1.31 2uwtH1 MET 36 HG2 -1.48 -0.06 -0.05 -0.04 2.63 1.00 2uwtH1 MET 36 HG3 -0.50 0.09 -0.25 -0.04 2.56 1.86 2uwtH1 MET 36 HE3 -0.44 0.02 -0.12 -0.04 2.10 1.51 2uwtH1 ARG 37 H -0.07 0.28 -0.19 -0.55 8.46 7.93 2uwtH1 ARG 37 HA -0.01 0.11 0.51 -0.75 4.34 4.20 2uwtH1 ARG 37 HB2 0.01 0.01 0.02 -0.04 1.90 1.90 2uwtH1 ARG 37 HB3 0.04 -0.13 0.00 -0.04 1.80 1.67 2uwtH1 ARG 37 HG2 -0.04 0.04 -0.08 -0.04 1.67 1.54 2uwtH1 ARG 37 HG3 -0.08 0.23 0.11 -0.04 1.67 1.89 2uwtH1 ARG 37 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 2uwtH1 ARG 37 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2uwtH1 GLU 38 H 0.07 0.26 -0.39 -0.55 8.60 7.98 2uwtH1 GLU 38 HA 0.06 0.13 0.71 -0.75 4.29 4.44 2uwtH1 GLU 38 HB2 0.04 0.01 -0.02 -0.04 2.09 2.07 2uwtH1 GLU 38 HB3 0.03 -0.02 0.03 -0.04 1.99 1.98 2uwtH1 GLU 38 HG2 0.04 0.16 -0.62 -0.04 2.34 1.87 2uwtH1 GLU 38 HG3 0.02 -0.03 -0.16 -0.04 2.34 2.13 2uwtH1 GLY 39 H 0.04 0.19 0.08 -0.55 8.43 8.18 2uwtH1 GLY 39 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 2uwtH1 GLY 39 HA3 -0.04 0.09 0.30 -0.51 4.01 3.85 2uwtH1 TYR 40 H 0.20 0.12 -0.47 -0.55 8.29 7.60 2uwtH1 TYR 40 HA -0.01 0.05 0.50 -0.75 4.56 4.34 2uwtH1 TYR 40 HB2 -0.02 0.22 0.01 -0.04 3.06 3.23 2uwtH1 TYR 40 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 2uwtH1 TYR 40 HD2 -0.01 0.06 -0.01 -0.04 7.15 7.15 2uwtH1 TYR 40 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 2uwtH1 PRO 41 HA 0.20 0.03 0.41 -0.51 4.44 4.57 2uwtH1 PRO 41 HB2 0.03 0.14 -0.03 -0.04 2.28 2.38 2uwtH1 PRO 41 HB3 0.08 -0.00 0.13 -0.04 2.02 2.18 2uwtH1 PRO 41 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 2uwtH1 PRO 41 HG3 0.05 0.00 0.08 -0.04 2.03 2.12 2uwtH1 PRO 41 HD2 0.03 0.05 0.25 -0.04 3.68 3.96 2uwtH1 PRO 41 HD3 0.05 0.12 0.24 -0.04 3.65 4.02 2uwtH1 LEU 42 H 0.02 0.09 0.17 -0.55 8.37 8.10 2uwtH1 LEU 42 HA -0.18 0.15 0.52 -0.75 4.35 4.09 2uwtH1 LEU 42 HB2 -0.02 -0.00 0.07 -0.04 1.64 1.65 2uwtH1 LEU 42 HB3 -0.08 -0.01 0.12 -0.04 1.64 1.63 2uwtH1 LEU 42 HG -0.02 -0.01 0.15 -0.04 1.64 1.72 2uwtH1 LEU 42 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 2uwtH1 LEU 42 HD23 -0.51 0.03 0.02 -0.04 0.89 0.38 2uwtH1 GLU 43 H -0.08 0.21 0.23 -0.55 8.60 8.42 2uwtH1 GLU 43 HA -0.03 0.16 0.89 -0.75 4.29 4.56 2uwtH1 GLU 43 HB2 -0.06 -0.05 -0.01 -0.04 2.09 1.92 2uwtH1 GLU 43 HB3 -0.04 -0.02 -0.07 -0.04 1.99 1.81 2uwtH1 GLU 43 HG2 -0.03 0.04 -0.35 -0.04 2.34 1.95 2uwtH1 GLU 43 HG3 -0.06 0.15 -0.29 -0.04 2.34 2.11 2uwtH1 ASN 44 H -0.02 0.66 0.16 -0.55 8.53 8.79 2uwtH1 ASN 44 HA -0.01 0.14 0.80 -0.75 4.76 4.94 2uwtH1 ASN 44 HB2 -0.01 -0.10 0.06 -0.04 2.88 2.79 2uwtH1 ASN 44 HB3 0.00 -0.06 0.15 -0.04 2.79 2.85 2uwtH1 ASN 44 HD21 -0.00 0.11 -0.17 -0.04 7.03 6.93 2uwtH1 ASN 44 HD22 -0.00 -0.06 -0.17 -0.04 7.74 7.47 2uwtH1 GLU 45 H 0.01 0.13 0.15 -0.55 8.60 8.34 2uwtH1 GLU 45 HA -0.06 0.16 0.31 -0.75 4.29 3.94 2uwtH1 GLU 45 HB2 0.07 -0.00 0.03 -0.04 2.09 2.15 2uwtH1 GLU 45 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 2uwtH1 GLU 45 HG2 0.06 0.09 0.08 -0.04 2.34 2.53 2uwtH1 GLU 45 HG3 0.06 -0.07 0.16 -0.04 2.34 2.45 2uwtH1 ASP 46 H -0.02 -0.08 -0.63 -0.55 8.40 7.13 2uwtH1 ASP 46 HA -0.04 0.26 0.83 -0.75 4.63 4.93 2uwtH1 ASP 46 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 2uwtH1 ASP 46 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 2uwtH1 GLY 47 H -0.04 0.45 -0.08 -0.55 8.43 8.22 2uwtH1 GLY 47 HA2 -0.04 0.07 0.24 -0.51 4.01 3.76 2uwtH1 GLY 47 HA3 -0.04 0.16 0.61 -0.51 4.01 4.23 2uwtH1 THR 48 H -0.02 -0.10 -0.10 -0.55 8.28 7.51 2uwtH1 THR 48 HA -0.01 0.22 0.58 -0.75 4.39 4.42 2uwtH1 THR 48 HB -0.01 0.11 0.06 -0.04 4.32 4.44 2uwtH1 THR 48 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 2uwtH1 PRO 49 HA -0.01 0.29 0.52 -0.51 4.44 4.74 2uwtH1 PRO 49 HB2 0.00 -0.03 0.01 -0.04 2.28 2.23 2uwtH1 PRO 49 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 2uwtH1 PRO 49 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2uwtH1 PRO 49 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2uwtH1 PRO 49 HD2 -0.00 0.02 0.20 -0.04 3.68 3.86 2uwtH1 PRO 49 HD3 -0.01 0.18 0.25 -0.04 3.65 4.04 2uwtH1 ALA 50 H -0.01 0.53 0.01 -0.55 8.40 8.39 2uwtH1 ALA 50 HA -0.00 -0.03 0.39 -0.75 4.34 3.95 2uwtH1 ALA 50 HB3 -0.00 -0.00 -0.22 -0.04 1.41 1.15 2uwtH1 ALA 51 H 0.01 0.05 0.12 -0.55 8.40 8.02 2uwtH1 ALA 51 HA 0.01 0.14 0.43 -0.75 4.34 4.16 2uwtH1 ALA 51 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2uwtH1 ASN 52 H 0.01 0.03 -0.09 -0.55 8.53 7.93 2uwtH1 ASN 52 HA 0.02 0.16 0.82 -0.75 4.76 5.01 2uwtH1 ASN 52 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 2uwtH1 ASN 52 HB3 0.02 0.01 0.12 -0.04 2.79 2.90 2uwtH1 ASN 52 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 2uwtH1 ASN 52 HD22 0.02 0.00 -0.01 -0.04 7.74 7.70 2uwtH1 GLN 53 H 0.04 0.24 0.15 -0.55 8.47 8.35 2uwtH1 GLN 53 HA 0.08 0.10 0.74 -0.75 4.36 4.53 2uwtH1 GLN 53 HB2 0.05 0.04 0.09 -0.04 2.15 2.29 2uwtH1 GLN 53 HB3 0.10 0.05 0.14 -0.04 2.02 2.27 2uwtH1 GLN 53 HG2 0.04 0.10 -0.11 -0.04 2.40 2.39 2uwtH1 GLN 53 HG3 0.05 -0.01 0.02 -0.04 2.39 2.42 2uwtH1 GLN 53 HE21 0.02 0.12 -0.02 -0.04 6.97 7.05 2uwtH1 GLN 53 HE22 0.03 0.39 -0.14 -0.04 7.69 7.92 2uwtH1 GLY 54 H 0.04 -0.09 -0.18 -0.55 8.43 7.66 2uwtH1 GLY 54 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 2uwtH1 GLY 54 HA3 0.10 0.15 0.62 -0.51 4.01 4.38 2uwtH1 PRO 55 HA -0.08 0.11 0.39 -0.51 4.44 4.36 2uwtH1 PRO 55 HB2 -0.35 0.03 0.02 -0.04 2.28 1.95 2uwtH1 PRO 55 HB3 -0.14 -0.02 0.06 -0.04 2.02 1.87 2uwtH1 PRO 55 HG2 -0.61 0.07 -0.01 -0.04 2.03 1.44 2uwtH1 PRO 55 HG3 -0.16 0.00 0.05 -0.04 2.03 1.88 2uwtH1 PRO 55 HD2 0.06 0.16 0.17 -0.04 3.68 4.03 2uwtH1 PRO 55 HD3 -0.01 0.05 0.19 -0.04 3.65 3.84 2uwtH1 PHE 56 H 0.07 0.10 -0.20 -0.55 8.34 7.76 2uwtH1 PHE 56 HA 0.01 0.15 0.82 -0.75 4.62 4.85 2uwtH1 PHE 56 HB2 -0.14 0.00 0.01 -0.04 3.15 2.98 2uwtH1 PHE 56 HB3 -0.24 0.12 -0.06 -0.04 3.06 2.85 2uwtH1 PHE 56 HD2 -0.21 0.04 0.01 -0.04 7.28 7.07 2uwtH1 PHE 56 HE2 0.05 -0.03 -0.03 -0.04 7.38 7.32 2uwtH1 PHE 56 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.22 2uwtH1 PRO 57 HA 0.03 0.09 0.63 -0.51 4.44 4.68 2uwtH1 PRO 57 HB2 0.04 0.12 -0.03 -0.04 2.28 2.37 2uwtH1 PRO 57 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 2uwtH1 PRO 57 HG2 0.11 0.05 -0.03 -0.04 2.03 2.11 2uwtH1 PRO 57 HG3 0.14 -0.02 0.04 -0.04 2.03 2.14 2uwtH1 PRO 57 HD2 0.08 0.05 0.19 -0.04 3.68 3.96 2uwtH1 PRO 57 HD3 0.16 0.22 0.23 -0.04 3.65 4.23 2uwtH1 LEU 58 H 0.00 0.02 0.10 -0.55 8.37 7.95 2uwtH1 LEU 58 HA -0.09 0.14 0.42 -0.75 4.35 4.06 2uwtH1 LEU 58 HB2 -0.00 -0.10 0.06 -0.04 1.64 1.56 2uwtH1 LEU 58 HB3 -0.02 0.17 0.04 -0.04 1.64 1.79 2uwtH1 LEU 58 HG 0.02 -0.10 0.06 -0.04 1.64 1.58 2uwtH1 LEU 58 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2uwtH1 LEU 58 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2uwtH1 PRO 59 HA -0.02 0.01 0.59 -0.51 4.44 4.50 2uwtH1 PRO 59 HB2 -0.05 0.14 -0.03 -0.04 2.28 2.29 2uwtH1 PRO 59 HB3 -0.09 -0.07 -0.02 -0.04 2.02 1.80 2uwtH1 PRO 59 HG2 -0.06 0.04 -0.07 -0.04 2.03 1.90 2uwtH1 PRO 59 HG3 -0.12 0.14 -0.12 -0.04 2.03 1.89 2uwtH1 PRO 59 HD2 -0.09 0.06 0.11 -0.04 3.68 3.73 2uwtH1 PRO 59 HD3 -0.15 0.20 0.14 -0.04 3.65 3.80 2uwtH1 LYS 60 H 0.00 0.01 0.11 -0.55 8.42 7.99 2uwtH1 LYS 60 HA -0.00 0.06 0.54 -0.75 4.32 4.16 2uwtH1 LYS 60 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 2uwtH1 LYS 60 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 2uwtH1 LYS 60 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 2uwtH1 LYS 60 HG3 0.01 -0.03 0.09 -0.04 1.46 1.49 2uwtH1 LYS 60 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2uwtH1 LYS 60 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2uwtH1 LYS 60 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2uwtH1 LYS 60 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 2uwtH1 PRO 61 HA -0.02 0.32 0.40 -0.51 4.44 4.63 2uwtH1 PRO 61 HB2 -0.02 -0.07 -0.16 -0.04 2.28 1.99 2uwtH1 PRO 61 HB3 -0.00 0.20 -0.06 -0.04 2.02 2.11 2uwtH1 PRO 61 HG2 -0.01 -0.07 0.03 -0.04 2.03 1.94 2uwtH1 PRO 61 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 2uwtH1 PRO 61 HD2 -0.00 -0.04 0.23 -0.04 3.68 3.83 2uwtH1 PRO 61 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 2uwtH1 LYS 62 H -0.05 0.69 0.44 -0.55 8.42 8.95 2uwtH1 LYS 62 HA -0.10 0.10 0.79 -0.75 4.32 4.35 2uwtH1 LYS 62 HB2 -0.23 -0.08 0.12 -0.04 1.87 1.64 2uwtH1 LYS 62 HB3 -0.12 0.09 0.00 -0.04 1.79 1.72 2uwtH1 LYS 62 HG2 -0.14 0.12 0.11 -0.04 1.46 1.51 2uwtH1 LYS 62 HG3 -0.62 -0.08 -0.28 -0.04 1.46 0.44 2uwtH1 LYS 62 HD2 -0.12 0.04 -0.01 -0.04 1.69 1.56 2uwtH1 LYS 62 HD3 -0.06 0.00 -0.03 -0.04 1.68 1.56 2uwtH1 LYS 62 HE2 -1.19 -0.04 -0.09 -0.04 2.99 1.63 2uwtH1 LYS 62 HE3 -0.39 -0.01 -0.04 -0.04 2.99 2.51 2uwtH1 THR 63 H -0.17 0.17 0.15 -0.55 8.28 7.89 2uwtH1 THR 63 HA -0.06 0.41 1.16 -0.75 4.39 5.14 2uwtH1 THR 63 HB -0.06 -0.05 0.08 -0.04 4.32 4.25 2uwtH1 THR 63 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 2uwtH1 PHE 64 H 0.13 0.63 0.32 -0.55 8.34 8.87 2uwtH1 PHE 64 HA -0.00 0.09 0.80 -0.75 4.62 4.76 2uwtH1 PHE 64 HB2 -0.00 -0.05 0.17 -0.04 3.15 3.23 2uwtH1 PHE 64 HB3 -0.00 0.03 -0.09 -0.04 3.06 2.96 2uwtH1 PHE 64 HD2 -0.00 0.03 -0.02 -0.04 7.28 7.25 2uwtH1 PHE 64 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 2uwtH1 PHE 64 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 2uwtH1 ILE 65 H 0.09 0.17 0.12 -0.55 8.25 8.08 2uwtH1 ILE 65 HA 0.05 0.17 0.90 -0.75 4.18 4.54 2uwtH1 ILE 65 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 2uwtH1 ILE 65 HG12 0.01 0.03 -0.07 -0.04 1.49 1.41 2uwtH1 ILE 65 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 2uwtH1 ILE 65 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 2uwtH1 ILE 65 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 2uwtH1 LEU 66 H 0.04 0.55 0.22 -0.55 8.37 8.63 2uwtH1 LEU 66 HA 0.01 0.10 0.60 -0.75 4.35 4.31 2uwtH1 LEU 66 HB2 0.02 -0.05 -0.31 -0.04 1.64 1.25 2uwtH1 LEU 66 HB3 0.02 0.02 -0.09 -0.04 1.64 1.54 2uwtH1 LEU 66 HG 0.05 0.02 -0.31 -0.04 1.64 1.36 2uwtH1 LEU 66 HD13 0.03 0.02 -0.32 -0.04 0.93 0.62 2uwtH1 LEU 66 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 2uwtH1 PRO 67 HA -0.20 0.06 0.48 -0.51 4.44 4.27 2uwtH1 PRO 67 HB2 -0.98 0.03 0.04 -0.04 2.28 1.32 2uwtH1 PRO 67 HB3 -0.26 0.05 0.10 -0.04 2.02 1.87 2uwtH1 PRO 67 HG2 0.00 0.03 -0.02 -0.04 2.03 2.01 2uwtH1 PRO 67 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 2uwtH1 PRO 67 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 2uwtH1 PRO 67 HD3 -0.03 0.22 0.22 -0.04 3.65 4.01 2uwtH1 HIS 68 H -0.41 0.14 0.14 -0.55 8.41 7.74 2uwtH1 HIS 68 HA -0.01 0.04 0.32 -0.75 4.63 4.23 2uwtH1 HIS 68 HB2 -0.01 0.11 0.02 -0.04 3.26 3.34 2uwtH1 HIS 68 HB3 -0.01 0.04 0.13 -0.04 3.20 3.31 2uwtH1 HIS 68 HD2 -0.01 0.06 -0.24 -0.04 6.97 6.73 2uwtH1 HIS 68 HE1 -0.06 0.12 -0.29 -0.04 7.75 7.47 2uwtH1 GLY 69 H -0.02 0.10 -0.16 -0.55 8.43 7.81 2uwtH1 GLY 69 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 2uwtH1 GLY 69 HA3 0.03 0.06 0.34 -0.51 4.01 3.92 2uwtH1 ARG 70 H 0.03 0.35 -0.59 -0.55 8.46 7.70 2uwtH1 ARG 70 HA 0.03 0.09 0.49 -0.75 4.34 4.19 2uwtH1 ARG 70 HB2 0.04 0.06 -0.10 -0.04 1.90 1.86 2uwtH1 ARG 70 HB3 0.03 -0.08 0.05 -0.04 1.80 1.76 2uwtH1 ARG 70 HG2 0.08 0.12 -0.10 -0.04 1.67 1.73 2uwtH1 ARG 70 HG3 0.09 -0.04 -0.03 -0.04 1.67 1.65 2uwtH1 ARG 70 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.14 2uwtH1 ARG 70 HD3 0.04 0.02 -0.01 -0.04 3.22 3.22 2uwtH1 GLY 71 H 0.02 0.05 -0.36 -0.55 8.43 7.58 2uwtH1 GLY 71 HA2 0.02 -0.01 0.20 -0.51 4.01 3.70 2uwtH1 GLY 71 HA3 0.02 0.20 0.77 -0.51 4.01 4.49 2uwtH1 THR 72 H 0.03 0.26 0.25 -0.55 8.28 8.27 2uwtH1 THR 72 HA 0.06 0.18 0.89 -0.75 4.39 4.77 2uwtH1 THR 72 HB 0.05 0.08 0.08 -0.04 4.32 4.48 2uwtH1 THR 72 HG23 0.02 -0.04 -0.18 -0.04 1.22 0.98 2uwtH1 LEU 73 H 0.14 0.47 0.32 -0.55 8.37 8.75 2uwtH1 LEU 73 HA 0.07 0.16 0.76 -0.75 4.35 4.58 2uwtH1 LEU 73 HB2 0.06 0.04 0.02 -0.04 1.64 1.71 2uwtH1 LEU 73 HB3 0.18 -0.08 0.10 -0.04 1.64 1.80 2uwtH1 LEU 73 HG 0.15 0.07 -0.36 -0.04 1.64 1.45 2uwtH1 LEU 73 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 2uwtH1 LEU 73 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2uwtH1 THR 74 H 0.06 0.23 0.12 -0.55 8.28 8.14 2uwtH1 THR 74 HA 0.04 0.38 1.13 -0.75 4.39 5.19 2uwtH1 THR 74 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 2uwtH1 THR 74 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 2uwtH1 VAL 75 H 0.03 0.57 0.33 -0.55 8.24 8.62 2uwtH1 VAL 75 HA 0.04 0.02 0.60 -0.75 4.13 4.04 2uwtH1 VAL 75 HB 0.06 0.27 0.14 -0.04 2.12 2.55 2uwtH1 VAL 75 HG13 0.08 -0.05 -0.13 -0.04 0.97 0.83 2uwtH1 VAL 75 HG23 0.19 -0.03 -0.05 -0.04 0.95 1.02 2uwtH1 PRO 76 HA 0.03 0.17 0.48 -0.51 4.44 4.62 2uwtH1 PRO 76 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 2uwtH1 PRO 76 HB3 0.02 0.11 0.11 -0.04 2.02 2.23 2uwtH1 PRO 76 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 2uwtH1 PRO 76 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 2uwtH1 PRO 76 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 2uwtH1 PRO 76 HD3 -0.02 0.08 0.06 -0.04 3.65 3.73 2uwtH1 GLY 77 H 0.03 0.28 0.23 -0.55 8.43 8.43 2uwtH1 GLY 77 HA2 0.02 0.07 0.43 -0.51 4.01 4.02 2uwtH1 GLY 77 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 2uwtH1 PRO 78 HA 0.01 0.02 0.41 -0.51 4.44 4.37 2uwtH1 PRO 78 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 2uwtH1 PRO 78 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2uwtH1 PRO 78 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 2uwtH1 PRO 78 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2uwtH1 PRO 78 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 2uwtH1 PRO 78 HD3 0.01 0.13 0.22 -0.04 3.65 3.97 2uwtH1 GLU 79 H 0.01 0.14 0.25 -0.55 8.60 8.45 2uwtH1 GLU 79 HA 0.00 0.11 0.75 -0.75 4.29 4.39 2uwtH1 GLU 79 HB2 -0.01 0.01 0.10 -0.04 2.09 2.16 2uwtH1 GLU 79 HB3 -0.02 -0.06 -0.06 -0.04 1.99 1.82 2uwtH1 GLU 79 HG2 0.02 0.23 0.07 -0.04 2.34 2.62 2uwtH1 GLU 79 HG3 0.00 0.03 -0.16 -0.04 2.34 2.17 2uwtH1 SER 80 H -0.01 0.34 0.20 -0.55 8.46 8.44 2uwtH1 SER 80 HA -0.03 0.09 0.18 -0.75 4.49 3.99 2uwtH1 SER 80 HB2 -0.02 -0.11 0.14 -0.04 3.95 3.92 2uwtH1 SER 80 HB3 -0.01 0.19 0.07 -0.04 3.93 4.14 2uwtH1 GLU 81 H -0.05 0.17 0.13 -0.55 8.60 8.31 2uwtH1 GLU 81 HA -0.06 0.10 0.46 -0.75 4.29 4.03 2uwtH1 GLU 81 HB2 -0.08 -0.01 0.15 -0.04 2.09 2.12 2uwtH1 GLU 81 HB3 -0.13 0.08 0.05 -0.04 1.99 1.94 2uwtH1 GLU 81 HG2 -0.07 -0.04 0.05 -0.04 2.34 2.24 2uwtH1 GLU 81 HG3 -0.10 0.03 0.03 -0.04 2.34 2.26 2uwtH1 ASP 82 H -0.03 0.02 -0.14 -0.55 8.40 7.70 2uwtH1 ASP 82 HA -0.00 -0.03 0.25 -0.75 4.63 4.09 2uwtH1 ASP 82 HB2 0.03 0.16 0.05 -0.04 2.71 2.91 2uwtH1 ASP 82 HB3 0.04 -0.04 0.21 -0.04 2.70 2.87 2uwtH1 ARG 83 H -0.07 0.18 -0.22 -0.55 8.46 7.80 2uwtH1 ARG 83 HA 0.02 0.08 0.48 -0.75 4.34 4.16 2uwtH1 ARG 83 HB2 -0.23 0.11 0.05 -0.04 1.90 1.80 2uwtH1 ARG 83 HB3 0.00 0.06 0.04 -0.04 1.80 1.86 2uwtH1 ARG 83 HG2 -0.26 0.15 -0.19 -0.04 1.67 1.32 2uwtH1 ARG 83 HG3 -0.28 -0.16 -0.18 -0.04 1.67 1.00 2uwtH1 ARG 83 HD2 -1.66 -0.04 -0.08 -0.04 3.22 1.41 2uwtH1 ARG 83 HD3 -0.66 -0.04 0.01 -0.04 3.22 2.49 2uwtH1 PRO 84 HA -0.05 0.05 0.63 -0.51 4.44 4.56 2uwtH1 PRO 84 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 2uwtH1 PRO 84 HB3 -0.01 0.00 0.06 -0.04 2.02 2.04 2uwtH1 PRO 84 HG2 0.05 0.08 0.09 -0.04 2.03 2.20 2uwtH1 PRO 84 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 2uwtH1 PRO 84 HD2 0.06 0.17 0.23 -0.04 3.68 4.10 2uwtH1 PRO 84 HD3 0.03 0.11 0.12 -0.04 3.65 3.87 2uwtH1 ILE 85 H -0.07 0.17 0.11 -0.55 8.25 7.91 2uwtH1 ILE 85 HA -0.13 0.27 0.78 -0.75 4.18 4.35 2uwtH1 ILE 85 HB -0.09 -0.02 0.23 -0.04 1.89 1.97 2uwtH1 ILE 85 HG12 -0.11 0.00 -0.02 -0.04 1.49 1.32 2uwtH1 ILE 85 HG13 -0.12 -0.01 -0.01 -0.04 1.21 1.02 2uwtH1 ILE 85 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2uwtH1 ILE 85 HD13 -0.21 0.05 -0.26 -0.04 0.88 0.42 2uwtH1 ALA 86 H -0.05 0.32 -0.06 -0.55 8.40 8.06 2uwtH1 ALA 86 HA -0.02 0.13 0.47 -0.75 4.34 4.17 2uwtH1 ALA 86 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 2uwtH1 LEU 87 H -0.03 0.69 0.15 -0.55 8.37 8.64 2uwtH1 LEU 87 HA 0.01 0.21 0.85 -0.75 4.35 4.68 2uwtH1 LEU 87 HB2 -0.03 0.01 -0.12 -0.04 1.64 1.45 2uwtH1 LEU 87 HB3 0.06 -0.01 -0.25 -0.04 1.64 1.40 2uwtH1 LEU 87 HG -0.03 -0.09 -0.44 -0.04 1.64 1.04 2uwtH1 LEU 87 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2uwtH1 LEU 87 HD23 0.03 0.06 -0.26 -0.04 0.89 0.69 2uwtH1 ALA 88 H 0.05 0.68 0.15 -0.55 8.40 8.74 2uwtH1 ALA 88 HA 0.05 0.09 0.80 -0.75 4.34 4.53 2uwtH1 ALA 88 HB3 0.02 0.02 -0.02 -0.04 1.41 1.38 2uwtH1 ARG 89 H 0.11 0.10 0.13 -0.55 8.46 8.25 2uwtH1 ARG 89 HA 0.10 0.05 0.50 -0.75 4.34 4.23 2uwtH1 ARG 89 HB2 0.05 -0.03 0.13 -0.04 1.90 2.01 2uwtH1 ARG 89 HB3 0.01 0.09 0.00 -0.04 1.80 1.86 2uwtH1 ARG 89 HG2 0.22 -0.00 0.06 -0.04 1.67 1.91 2uwtH1 ARG 89 HG3 0.11 -0.01 0.05 -0.04 1.67 1.78 2uwtH1 ARG 89 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.19 2uwtH1 ARG 89 HD3 0.03 0.32 0.08 -0.04 3.22 3.60 2uwtH1 THR 90 H -0.10 0.21 0.27 -0.55 8.28 8.11 2uwtH1 THR 90 HA -0.04 0.21 0.93 -0.75 4.39 4.74 2uwtH1 THR 90 HB -0.05 -0.05 0.19 -0.04 4.32 4.37 2uwtH1 THR 90 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2uwtH1 ALA 91 H -0.09 0.18 0.14 -0.55 8.40 8.09 2uwtH1 ALA 91 HA -0.22 0.19 0.83 -0.75 4.34 4.38 2uwtH1 ALA 91 HB3 -0.53 0.02 -0.01 -0.04 1.41 0.85 2uwtH1 VAL 92 H -0.16 0.15 0.14 -0.55 8.24 7.81 2uwtH1 VAL 92 HA -0.03 0.19 0.66 -0.75 4.13 4.19 2uwtH1 VAL 92 HB -0.03 0.01 0.15 -0.04 2.12 2.21 2uwtH1 VAL 92 HG13 -0.05 0.01 -0.03 -0.04 0.97 0.85 2uwtH1 VAL 92 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.81 2uwtH1 SER 93 H -0.05 0.09 -0.15 -0.55 8.46 7.80 2uwtH1 SER 93 HA 0.04 0.19 0.76 -0.75 4.49 4.73 2uwtH1 SER 93 HB2 0.10 0.02 0.11 -0.04 3.95 4.13 2uwtH1 SER 93 HB3 0.04 0.04 0.02 -0.04 3.93 3.99 2uwtH1 GLU 94 H 0.08 0.09 0.13 -0.55 8.60 8.36 2uwtH1 GLU 94 HA 0.11 0.02 0.42 -0.75 4.29 4.08 2uwtH1 GLU 94 HB2 0.05 0.01 0.14 -0.04 2.09 2.24 2uwtH1 GLU 94 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 2uwtH1 GLU 94 HG2 0.05 -0.01 0.07 -0.04 2.34 2.41 2uwtH1 GLU 94 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 2uwtH1 GLY 95 H 0.09 0.13 0.22 -0.55 8.43 8.31 2uwtH1 GLY 95 HA2 -0.04 0.02 0.27 -0.51 4.01 3.75 2uwtH1 GLY 95 HA3 -0.13 0.12 0.28 -0.51 4.01 3.77 2uwtH1 PHE 96 H 0.14 0.05 0.03 -0.55 8.34 8.01 2uwtH1 PHE 96 HA -0.07 0.23 0.94 -0.75 4.62 4.97 2uwtH1 PHE 96 HB2 -0.12 -0.05 0.04 -0.04 3.15 2.98 2uwtH1 PHE 96 HB3 -0.11 0.08 0.08 -0.04 3.06 3.07 2uwtH1 PHE 96 HD2 -0.04 0.09 -0.15 -0.04 7.28 7.14 2uwtH1 PHE 96 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 2uwtH1 PHE 96 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2uwtH1 PRO 97 HA -0.03 0.08 0.48 -0.51 4.44 4.45 2uwtH1 PRO 97 HB2 0.01 0.03 -0.12 -0.04 2.28 2.16 2uwtH1 PRO 97 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2uwtH1 PRO 97 HG2 0.05 0.04 0.06 -0.04 2.03 2.15 2uwtH1 PRO 97 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2uwtH1 PRO 97 HD2 0.20 0.08 0.18 -0.04 3.68 4.10 2uwtH1 PRO 97 HD3 0.08 0.17 0.25 -0.04 3.65 4.11 2uwtH1 HIS 98 H 0.09 0.20 0.12 -0.55 8.41 8.27 2uwtH1 HIS 98 HA 0.02 0.17 0.74 -0.75 4.63 4.82 2uwtH1 HIS 98 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 2uwtH1 HIS 98 HB3 0.00 0.00 -0.23 -0.04 3.20 2.94 2uwtH1 HIS 98 HD2 0.01 -0.08 -0.18 -0.04 6.97 6.68 2uwtH1 HIS 98 HE1 0.01 -0.07 0.02 -0.04 7.75 7.67 2uwtH1 ALA 99 H 0.04 0.47 0.16 -0.55 8.40 8.53 2uwtH1 ALA 99 HA 0.05 0.08 0.44 -0.75 4.34 4.14 2uwtH1 ALA 99 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2uwtH1 PRO 100 HA -0.01 0.20 0.67 -0.51 4.44 4.79 2uwtH1 PRO 100 HB2 -0.06 0.15 0.00 -0.04 2.28 2.33 2uwtH1 PRO 100 HB3 -0.08 -0.06 -0.00 -0.04 2.02 1.83 2uwtH1 PRO 100 HG2 -0.03 0.03 0.10 -0.04 2.03 2.08 2uwtH1 PRO 100 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 2uwtH1 PRO 100 HD2 0.03 0.08 0.23 -0.04 3.68 3.99 2uwtH1 PRO 100 HD3 0.06 0.19 0.25 -0.04 3.65 4.12 2uwtH1 THR 101 H -0.01 0.50 0.16 -0.55 8.28 8.39 2uwtH1 THR 101 HA -0.00 0.16 0.60 -0.75 4.39 4.39 2uwtH1 THR 101 HB -0.00 -0.03 -0.01 -0.04 4.32 4.24 2uwtH1 THR 101 HG23 0.00 0.00 -0.25 -0.04 1.22 0.94 2uwtH1 GLY 102 H -0.02 0.04 -0.14 -0.55 8.43 7.75 2uwtH1 GLY 102 HA2 -0.02 0.23 0.71 -0.51 4.01 4.42 2uwtH1 GLY 102 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.77 2uwtH1 ASP 103 H -0.02 0.15 0.09 -0.55 8.40 8.08 2uwtH1 ASP 103 HA -0.10 0.24 0.72 -0.75 4.63 4.74 2uwtH1 ASP 103 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 2uwtH1 ASP 103 HB3 -0.01 -0.04 0.21 -0.04 2.70 2.81 2uwtH1 PRO 104 HA -0.14 0.04 0.28 -0.51 4.44 4.11 2uwtH1 PRO 104 HB2 -0.76 0.12 -0.02 -0.04 2.28 1.58 2uwtH1 PRO 104 HB3 -0.31 0.04 0.04 -0.04 2.02 1.74 2uwtH1 PRO 104 HG2 -1.43 0.02 0.11 -0.04 2.03 0.69 2uwtH1 PRO 104 HG3 -0.83 0.10 0.09 -0.04 2.03 1.35 2uwtH1 PRO 104 HD2 -0.27 0.07 0.27 -0.04 3.68 3.71 2uwtH1 PRO 104 HD3 -0.22 0.39 0.23 -0.04 3.65 4.01 2uwtH1 MET 105 H -0.26 0.10 -0.15 -0.55 8.47 7.61 2uwtH1 MET 105 HA -0.06 0.16 0.49 -0.75 4.52 4.35 2uwtH1 MET 105 HB2 -0.03 -0.11 0.04 -0.04 2.15 2.01 2uwtH1 MET 105 HB3 -0.23 0.12 -0.05 -0.04 2.03 1.82 2uwtH1 MET 105 HG2 -0.15 -0.07 0.01 -0.04 2.63 2.38 2uwtH1 MET 105 HG3 -0.11 0.01 -0.04 -0.04 2.56 2.37 2uwtH1 MET 105 HE3 -0.86 0.01 -0.07 -0.04 2.10 1.14 2uwtH1 LYS 106 H 0.03 -0.01 -0.15 -0.55 8.42 7.75 2uwtH1 LYS 106 HA 0.16 0.18 0.52 -0.75 4.32 4.42 2uwtH1 LYS 106 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 2uwtH1 LYS 106 HB3 0.05 0.02 0.06 -0.04 1.79 1.89 2uwtH1 LYS 106 HG2 0.12 0.09 0.00 -0.04 1.46 1.63 2uwtH1 LYS 106 HG3 0.06 -0.10 0.05 -0.04 1.46 1.43 2uwtH1 LYS 106 HD2 0.03 -0.05 0.03 -0.04 1.69 1.65 2uwtH1 LYS 106 HD3 0.03 0.04 0.02 -0.04 1.68 1.72 2uwtH1 LYS 106 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2uwtH1 LYS 106 HE3 0.06 0.01 -0.01 -0.04 2.99 3.02 2uwtH1 ASP 107 H 0.03 0.42 -0.14 -0.55 8.40 8.16 2uwtH1 ASP 107 HA 0.11 0.12 0.54 -0.75 4.63 4.64 2uwtH1 ASP 107 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.60 2uwtH1 ASP 107 HB3 0.01 -0.08 0.04 -0.04 2.70 2.63 2uwtH1 GLY 108 H 0.14 0.25 -0.46 -0.55 8.43 7.82 2uwtH1 GLY 108 HA2 0.26 0.29 0.20 -0.51 4.01 4.25 2uwtH1 GLY 108 HA3 0.39 -0.00 0.34 -0.51 4.01 4.22 2uwtH1 VAL 109 H 0.02 0.35 -0.01 -0.55 8.24 8.05 2uwtH1 VAL 109 HA -0.05 0.25 0.78 -0.75 4.13 4.35 2uwtH1 VAL 109 HB -0.02 -0.10 0.02 -0.04 2.12 1.97 2uwtH1 VAL 109 HG13 -0.08 0.03 -0.33 -0.04 0.97 0.55 2uwtH1 VAL 109 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.71 2uwtH1 GLY 110 H 0.02 0.12 0.08 -0.55 8.43 8.11 2uwtH1 GLY 110 HA2 0.06 0.04 0.31 -0.51 4.01 3.91 2uwtH1 GLY 110 HA3 0.17 0.09 0.58 -0.51 4.01 4.35 2uwtH1 PRO 111 HA 0.01 0.09 0.47 -0.51 4.44 4.51 2uwtH1 PRO 111 HB2 -0.07 0.08 -0.01 -0.04 2.28 2.25 2uwtH1 PRO 111 HB3 -0.06 0.00 0.10 -0.04 2.02 2.02 2uwtH1 PRO 111 HG2 -0.30 0.08 0.15 -0.04 2.03 1.91 2uwtH1 PRO 111 HG3 -0.25 0.01 0.11 -0.04 2.03 1.87 2uwtH1 PRO 111 HD2 0.14 0.12 0.29 -0.04 3.68 4.18 2uwtH1 PRO 111 HD3 -0.02 0.08 0.18 -0.04 3.65 3.85 2uwtH1 ALA 112 H 0.19 0.29 -0.45 -0.55 8.40 7.88 2uwtH1 ALA 112 HA 0.09 0.57 0.72 -0.75 4.34 4.96 2uwtH1 ALA 112 HB3 0.11 -0.00 0.06 -0.04 1.41 1.54 2uwtH1 SER 113 H 0.06 0.28 -0.66 -0.55 8.46 7.60 2uwtH1 SER 113 HA -0.02 0.32 -0.08 -0.75 4.49 3.95 2uwtH1 SER 113 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.83 2uwtH1 SER 113 HB3 -0.08 -0.01 -0.07 -0.04 3.93 3.73 2uwtH1 TRP 114 H -0.35 0.36 0.24 -0.55 7.97 7.67 2uwtH1 TRP 114 HA 0.01 0.09 0.62 -0.75 4.62 4.60 2uwtH1 TRP 114 HB2 0.01 -0.10 -0.10 -0.04 3.23 3.00 2uwtH1 TRP 114 HB3 0.02 0.17 -0.21 -0.04 3.23 3.18 2uwtH1 TRP 114 HD1 0.03 0.13 0.01 -0.04 7.22 7.36 2uwtH1 TRP 114 HE1 0.01 0.06 -0.09 -0.04 10.20 10.14 2uwtH1 TRP 114 HE3 -0.00 0.15 -0.62 -0.04 7.59 7.08 2uwtH1 TRP 114 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 2uwtH1 TRP 114 HZ3 -0.01 -0.05 -0.14 -0.04 7.13 6.89 2uwtH1 TRP 114 HH2 -0.01 -0.03 0.00 -0.04 7.19 7.11 2uwtH1 VAL 115 H 0.29 0.12 0.16 -0.55 8.24 8.26 2uwtH1 VAL 115 HA -0.03 0.22 0.82 -0.75 4.13 4.39 2uwtH1 VAL 115 HB 0.10 -0.07 0.06 -0.04 2.12 2.17 2uwtH1 VAL 115 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 2uwtH1 VAL 115 HG23 0.01 0.02 -0.12 -0.04 0.95 0.81 2uwtH1 ALA 116 H 0.06 0.27 0.09 -0.55 8.40 8.27 2uwtH1 ALA 116 HA 0.44 0.09 0.56 -0.75 4.34 4.67 2uwtH1 ALA 116 HB3 0.14 0.03 0.15 -0.04 1.41 1.69 2uwtH1 ARG 117 H 0.17 0.50 -0.09 -0.55 8.46 8.48 2uwtH1 ARG 117 HA 0.06 0.09 0.51 -0.75 4.34 4.24 2uwtH1 ARG 117 HB2 0.06 -0.06 -0.27 -0.04 1.90 1.59 2uwtH1 ARG 117 HB3 0.04 -0.07 0.06 -0.04 1.80 1.79 2uwtH1 ARG 117 HG2 0.06 0.01 -0.09 -0.04 1.67 1.61 2uwtH1 ARG 117 HG3 0.11 0.13 -0.05 -0.04 1.67 1.83 2uwtH1 ARG 117 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 2uwtH1 ARG 117 HD3 0.05 0.03 -0.03 -0.04 3.22 3.22 2uwtH1 ARG 118 H 0.03 0.11 0.13 -0.55 8.46 8.19 2uwtH1 ARG 118 HA 0.03 0.10 0.44 -0.75 4.34 4.16 2uwtH1 ARG 118 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 2uwtH1 ARG 118 HB3 0.02 -0.10 0.04 -0.04 1.80 1.72 2uwtH1 ARG 118 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.64 2uwtH1 ARG 118 HG3 0.02 0.03 0.08 -0.04 1.67 1.76 2uwtH1 ARG 118 HD2 0.02 0.03 0.05 -0.04 3.22 3.29 2uwtH1 ARG 118 HD3 0.02 -0.04 0.03 -0.04 3.22 3.20 2uwtH1 ASP 119 H 0.01 0.23 0.15 -0.55 8.40 8.24 2uwtH1 ASP 119 HA -0.02 -0.08 0.67 -0.75 4.63 4.45 2uwtH1 ASP 119 HB2 -0.00 0.11 0.16 -0.04 2.71 2.94 2uwtH1 ASP 119 HB3 -0.00 0.03 0.22 -0.04 2.70 2.91 2uwtH1 LEU 120 H 0.01 0.32 -0.66 -0.55 8.37 7.49 2uwtH1 LEU 120 HA 0.00 0.19 0.64 -0.75 4.35 4.42 2uwtH1 LEU 120 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.51 2uwtH1 LEU 120 HB3 0.01 0.15 0.07 -0.04 1.64 1.83 2uwtH1 LEU 120 HG 0.01 -0.06 -0.37 -0.04 1.64 1.17 2uwtH1 LEU 120 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2uwtH1 LEU 120 HD23 0.01 0.02 0.07 -0.04 0.89 0.94 2uwtH1 PRO 121 HA 0.03 0.08 0.78 -0.51 4.44 4.82 2uwtH1 PRO 121 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 2uwtH1 PRO 121 HB3 0.04 0.08 0.19 -0.04 2.02 2.29 2uwtH1 PRO 121 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 2uwtH1 PRO 121 HG3 0.02 -0.02 -0.06 -0.04 2.03 1.93 2uwtH1 PRO 121 HD2 0.01 0.16 0.17 -0.04 3.68 3.97 2uwtH1 PRO 121 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 2uwtH1 GLU 122 H 0.04 0.09 0.22 -0.55 8.60 8.40 2uwtH1 GLU 122 HA 0.03 0.13 0.65 -0.75 4.29 4.34 2uwtH1 GLU 122 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 2uwtH1 GLU 122 HB3 0.05 -0.08 0.09 -0.04 1.99 2.01 2uwtH1 GLU 122 HG2 0.04 0.05 -0.14 -0.04 2.34 2.24 2uwtH1 GLU 122 HG3 0.03 0.03 0.10 -0.04 2.34 2.47 2uwtH1 LEU 123 H 0.03 0.22 0.18 -0.55 8.37 8.26 2uwtH1 LEU 123 HA -0.02 0.18 0.83 -0.75 4.35 4.58 2uwtH1 LEU 123 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 2uwtH1 LEU 123 HB3 -0.26 -0.04 -0.11 -0.04 1.64 1.19 2uwtH1 LEU 123 HG -0.01 0.07 -0.17 -0.04 1.64 1.49 2uwtH1 LEU 123 HD13 -0.12 0.01 -0.05 -0.04 0.93 0.73 2uwtH1 LEU 123 HD23 -0.04 0.00 -0.39 -0.04 0.89 0.42 2uwtH1 ASP 124 H -0.01 0.62 0.22 -0.55 8.40 8.68 2uwtH1 ASP 124 HA 0.05 0.19 0.65 -0.75 4.63 4.77 2uwtH1 ASP 124 HB2 0.09 -0.05 0.21 -0.04 2.71 2.92 2uwtH1 ASP 124 HB3 0.06 0.08 0.09 -0.04 2.70 2.89 2uwtH1 GLY 125 H 0.06 0.19 0.17 -0.55 8.43 8.30 2uwtH1 GLY 125 HA2 0.09 0.14 0.28 -0.51 4.01 4.01 2uwtH1 GLY 125 HA3 -0.03 0.07 0.33 -0.51 4.01 3.88 2uwtH1 HIS 126 H 0.07 -0.08 -0.46 -0.55 8.41 7.40 2uwtH1 HIS 126 HA -0.01 0.24 0.83 -0.75 4.63 4.94 2uwtH1 HIS 126 HB2 0.06 -0.08 0.03 -0.04 3.26 3.23 2uwtH1 HIS 126 HB3 -0.15 0.05 0.04 -0.04 3.20 3.10 2uwtH1 HIS 126 HD2 0.03 0.02 0.04 -0.04 6.97 7.02 2uwtH1 HIS 126 HE1 0.05 0.02 -0.03 -0.04 7.75 7.75 2uwtH1 GLY 127 H -0.22 0.39 -0.20 -0.55 8.43 7.84 2uwtH1 GLY 127 HA2 -1.02 0.07 0.24 -0.51 4.01 2.79 2uwtH1 GLY 127 HA3 -0.44 0.15 0.65 -0.51 4.01 3.87 2uwtH1 HIS 128 H -0.16 -0.11 -0.12 -0.55 8.41 7.49 2uwtH1 HIS 128 HA -0.05 0.22 0.76 -0.75 4.63 4.79 2uwtH1 HIS 128 HB2 -0.01 -0.08 -0.05 -0.04 3.26 3.09 2uwtH1 HIS 128 HB3 -0.04 0.09 0.04 -0.04 3.20 3.25 2uwtH1 HIS 128 HD2 0.01 -0.07 -0.06 -0.04 6.97 6.80 2uwtH1 HIS 128 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2uwtH1 ASN 129 H 0.05 0.16 0.13 -0.55 8.53 8.33 2uwtH1 ASN 129 HA 0.01 0.16 0.58 -0.75 4.76 4.75 2uwtH1 ASN 129 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 2uwtH1 ASN 129 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 2uwtH1 ASN 129 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2uwtH1 ASN 129 HD22 -0.00 0.11 0.11 -0.04 7.74 7.92 2uwtH1 LYS 130 H 0.02 0.69 0.36 -0.55 8.42 8.94 2uwtH1 LYS 130 HA 0.02 -0.04 0.37 -0.75 4.32 3.92 2uwtH1 LYS 130 HB2 0.03 -0.02 -0.30 -0.04 1.87 1.54 2uwtH1 LYS 130 HB3 0.05 0.05 -0.01 -0.04 1.79 1.83 2uwtH1 LYS 130 HG2 0.05 0.01 -0.21 -0.04 1.46 1.27 2uwtH1 LYS 130 HG3 0.03 -0.12 -0.01 -0.04 1.46 1.32 2uwtH1 LYS 130 HD2 0.04 0.00 -0.13 -0.04 1.69 1.55 2uwtH1 LYS 130 HD3 0.04 0.01 -0.13 -0.04 1.68 1.56 2uwtH1 LYS 130 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 2uwtH1 LYS 130 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 2uwtH1 ILE 131 H 0.05 0.13 -0.12 -0.55 8.25 7.76 2uwtH1 ILE 131 HA 0.04 0.37 1.02 -0.75 4.18 4.85 2uwtH1 ILE 131 HB 0.20 -0.04 0.03 -0.04 1.89 2.04 2uwtH1 ILE 131 HG12 0.12 0.05 -0.27 -0.04 1.49 1.34 2uwtH1 ILE 131 HG13 0.10 -0.13 -0.30 -0.04 1.21 0.84 2uwtH1 ILE 131 HG23 0.43 0.00 -0.33 -0.04 0.93 0.99 2uwtH1 ILE 131 HD13 0.23 0.00 -0.13 -0.04 0.88 0.94 2uwtH1 LYS 132 H -0.09 0.59 0.31 -0.55 8.42 8.67 2uwtH1 LYS 132 HA -0.40 0.26 0.89 -0.75 4.32 4.31 2uwtH1 LYS 132 HB2 -0.24 -0.05 -0.07 -0.04 1.87 1.46 2uwtH1 LYS 132 HB3 -0.32 0.15 -0.19 -0.04 1.79 1.39 2uwtH1 LYS 132 HG2 -0.24 0.04 0.02 -0.04 1.46 1.24 2uwtH1 LYS 132 HG3 -0.16 0.04 -0.14 -0.04 1.46 1.16 2uwtH1 LYS 132 HD2 -0.18 -0.05 -0.09 -0.04 1.69 1.33 2uwtH1 LYS 132 HD3 -0.16 0.10 -0.05 -0.04 1.68 1.52 2uwtH1 LYS 132 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.86 2uwtH1 LYS 132 HE3 -0.07 0.16 -0.02 -0.04 2.99 3.02 2uwtH1 PRO 133 HA -1.15 0.07 0.58 -0.51 4.44 3.42 2uwtH1 PRO 133 HB2 -0.49 -0.05 0.02 -0.04 2.28 1.72 2uwtH1 PRO 133 HB3 -1.42 0.08 0.06 -0.04 2.02 0.70 2uwtH1 PRO 133 HG2 -0.49 -0.06 0.07 -0.04 2.03 1.51 2uwtH1 PRO 133 HG3 -0.65 0.12 0.11 -0.04 2.03 1.57 2uwtH1 PRO 133 HD2 -0.67 0.22 0.26 -0.04 3.68 3.45 2uwtH1 PRO 133 HD3 -2.01 0.14 0.03 -0.04 3.65 1.77 2uwtH1 MET 134 H -0.17 0.41 0.36 -0.55 8.47 8.52 2uwtH1 MET 134 HA -0.13 0.08 0.29 -0.75 4.52 4.00 2uwtH1 MET 134 HB2 0.00 0.12 0.19 -0.04 2.15 2.42 2uwtH1 MET 134 HB3 0.00 -0.08 0.16 -0.04 2.03 2.07 2uwtH1 MET 134 HG2 0.08 0.21 -0.14 -0.04 2.63 2.74 2uwtH1 MET 134 HG3 0.08 -0.03 -0.09 -0.04 2.56 2.48 2uwtH1 MET 134 HE3 0.07 -0.00 0.01 -0.04 2.10 2.13 2uwtH1 LYS 135 H -0.10 0.03 -0.07 -0.55 8.42 7.72 2uwtH1 LYS 135 HA -0.03 0.10 0.37 -0.75 4.32 4.01 2uwtH1 LYS 135 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 2uwtH1 LYS 135 HB3 -0.05 -0.05 0.11 -0.04 1.79 1.77 2uwtH1 LYS 135 HG2 -0.14 -0.07 -0.16 -0.04 1.46 1.05 2uwtH1 LYS 135 HG3 -0.07 0.04 -0.37 -0.04 1.46 1.02 2uwtH1 LYS 135 HD2 -0.06 0.00 -0.06 -0.04 1.69 1.54 2uwtH1 LYS 135 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 2uwtH1 LYS 135 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2uwtH1 LYS 135 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2uwtH1 ALA 136 H -0.19 0.35 -0.64 -0.55 8.40 7.37 2uwtH1 ALA 136 HA -0.09 0.15 0.75 -0.75 4.34 4.40 2uwtH1 ALA 136 HB3 -0.18 -0.00 0.04 -0.04 1.41 1.23 2uwtH1 ALA 137 H -0.09 0.62 -0.23 -0.55 8.40 8.15 2uwtH1 ALA 137 HA -0.09 0.09 0.90 -0.75 4.34 4.49 2uwtH1 ALA 137 HB3 -0.27 -0.00 0.02 -0.04 1.41 1.12 2uwtH1 ALA 138 H 0.02 0.17 0.07 -0.55 8.40 8.11 2uwtH1 ALA 138 HA 0.07 0.10 0.61 -0.75 4.34 4.37 2uwtH1 ALA 138 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2uwtH1 GLY 139 H -0.01 0.20 -0.09 -0.55 8.43 7.98 2uwtH1 GLY 139 HA2 0.09 0.16 0.47 -0.51 4.01 4.22 2uwtH1 GLY 139 HA3 0.04 0.01 0.31 -0.51 4.01 3.86 2uwtH1 PHE 140 H 0.30 0.70 0.10 -0.55 8.34 8.89 2uwtH1 PHE 140 HA -0.05 0.09 0.69 -0.75 4.62 4.59 2uwtH1 PHE 140 HB2 -0.03 0.18 0.06 -0.04 3.15 3.32 2uwtH1 PHE 140 HB3 -0.05 -0.08 -0.10 -0.04 3.06 2.80 2uwtH1 PHE 140 HD2 -0.05 -0.00 -0.40 -0.04 7.28 6.79 2uwtH1 PHE 140 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.29 2uwtH1 PHE 140 HZ -0.01 0.14 0.04 -0.04 7.32 7.44 2uwtH1 HIS 141 H -0.33 0.35 0.16 -0.55 8.41 8.04 2uwtH1 HIS 141 HA 0.06 0.04 0.53 -0.75 4.63 4.50 2uwtH1 HIS 141 HB2 0.01 0.03 0.02 -0.04 3.26 3.28 2uwtH1 HIS 141 HB3 0.01 0.06 -0.19 -0.04 3.20 3.04 2uwtH1 HIS 141 HD2 -0.06 0.11 -0.31 -0.04 6.97 6.67 2uwtH1 HIS 141 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 2uwtH1 VAL 142 H 0.10 0.10 0.09 -0.55 8.24 7.97 2uwtH1 VAL 142 HA 0.01 0.03 0.63 -0.75 4.13 4.05 2uwtH1 VAL 142 HB 0.08 0.00 0.10 -0.04 2.12 2.26 2uwtH1 VAL 142 HG13 0.05 0.02 -0.22 -0.04 0.97 0.78 2uwtH1 VAL 142 HG23 0.06 -0.01 0.06 -0.04 0.95 1.01 2uwtH1 SER 143 H -0.01 0.10 0.22 -0.55 8.46 8.24 2uwtH1 SER 143 HA 0.12 0.22 0.90 -0.75 4.49 4.98 2uwtH1 SER 143 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2uwtH1 SER 143 HB3 -0.15 0.07 -0.03 -0.04 3.93 3.78 2uwtH1 ALA 144 H 0.03 0.21 0.10 -0.55 8.40 8.19 2uwtH1 ALA 144 HA 0.02 0.06 0.49 -0.75 4.34 4.16 2uwtH1 ALA 144 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 2uwtH1 GLY 145 H 0.02 0.08 0.08 -0.55 8.43 8.06 2uwtH1 GLY 145 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 2uwtH1 GLY 145 HA3 0.02 0.16 0.48 -0.51 4.01 4.16 2uwtH1 LYS 146 H 0.02 0.10 0.08 -0.55 8.42 8.06 2uwtH1 LYS 146 HA 0.02 0.03 0.43 -0.75 4.32 4.05 2uwtH1 LYS 146 HB2 0.02 -0.04 0.01 -0.04 1.87 1.82 2uwtH1 LYS 146 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 2uwtH1 LYS 146 HG2 0.02 0.09 -0.26 -0.04 1.46 1.28 2uwtH1 LYS 146 HG3 0.03 -0.00 -0.55 -0.04 1.46 0.89 2uwtH1 LYS 146 HD2 0.02 0.01 -0.03 -0.04 1.69 1.66 2uwtH1 LYS 146 HD3 0.02 -0.11 -0.01 -0.04 1.68 1.54 2uwtH1 LYS 146 HE2 0.02 -0.06 0.08 -0.04 2.99 2.99 2uwtH1 LYS 146 HE3 0.02 0.06 -0.07 -0.04 2.99 2.96 2uwtH1 ASN 147 H 0.03 0.11 0.12 -0.55 8.53 8.25 2uwtH1 ASN 147 HA 0.04 0.10 0.61 -0.75 4.76 4.76 2uwtH1 ASN 147 HB2 0.04 0.03 0.10 -0.04 2.88 3.00 2uwtH1 ASN 147 HB3 0.03 0.05 0.13 -0.04 2.79 2.97 2uwtH1 ASN 147 HD21 0.05 -0.04 0.02 -0.04 7.03 7.01 2uwtH1 ASN 147 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 2uwtH1 PRO 148 HA 0.04 0.17 0.36 -0.51 4.44 4.50 2uwtH1 PRO 148 HB2 0.05 -0.03 -0.02 -0.04 2.28 2.25 2uwtH1 PRO 148 HB3 0.05 0.04 0.03 -0.04 2.02 2.09 2uwtH1 PRO 148 HG2 0.06 -0.04 -0.00 -0.04 2.03 2.01 2uwtH1 PRO 148 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 2uwtH1 PRO 148 HD2 0.05 -0.03 0.19 -0.04 3.68 3.85 2uwtH1 PRO 148 HD3 0.04 0.38 0.30 -0.04 3.65 4.33 2uwtH1 ILE 149 H 0.05 0.03 -0.32 -0.55 8.25 7.46 2uwtH1 ILE 149 HA 0.05 -0.01 0.09 -0.75 4.18 3.55 2uwtH1 ILE 149 HB 0.04 -0.01 0.01 -0.04 1.89 1.90 2uwtH1 ILE 149 HG12 0.07 -0.06 -0.32 -0.04 1.49 1.15 2uwtH1 ILE 149 HG13 0.06 -0.05 -0.13 -0.04 1.21 1.05 2uwtH1 ILE 149 HG23 0.04 0.02 -0.25 -0.04 0.93 0.70 2uwtH1 ILE 149 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 2uwtH1 GLY 150 H 0.04 0.55 0.28 -0.55 8.43 8.75 2uwtH1 GLY 150 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 2uwtH1 GLY 150 HA3 0.02 0.11 0.73 -0.51 4.01 4.36 2uwtH1 LEU 151 H 0.03 0.50 -0.10 -0.55 8.37 8.25 2uwtH1 LEU 151 HA 0.02 0.14 0.46 -0.75 4.35 4.21 2uwtH1 LEU 151 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 2uwtH1 LEU 151 HB3 0.03 -0.03 -0.11 -0.04 1.64 1.48 2uwtH1 LEU 151 HG 0.03 0.07 -0.16 -0.04 1.64 1.54 2uwtH1 LEU 151 HD13 0.03 -0.04 -0.23 -0.04 0.93 0.65 2uwtH1 LEU 151 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.64 2uwtH1 PRO 152 HA -0.01 0.18 0.77 -0.51 4.44 4.86 2uwtH1 PRO 152 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 2uwtH1 PRO 152 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 2uwtH1 PRO 152 HG2 0.01 0.02 0.24 -0.04 2.03 2.26 2uwtH1 PRO 152 HG3 0.00 0.03 0.16 -0.04 2.03 2.18 2uwtH1 PRO 152 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 2uwtH1 PRO 152 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 2uwtH1 VAL 153 H -0.06 0.65 0.40 -0.55 8.24 8.68 2uwtH1 VAL 153 HA -0.00 0.27 1.03 -0.75 4.13 4.68 2uwtH1 VAL 153 HB -0.11 -0.11 -0.12 -0.04 2.12 1.74 2uwtH1 VAL 153 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 2uwtH1 VAL 153 HG23 0.03 0.01 -0.26 -0.04 0.95 0.69 2uwtH1 ARG 154 H -0.01 0.75 0.40 -0.55 8.46 9.05 2uwtH1 ARG 154 HA -0.09 0.18 1.03 -0.75 4.34 4.71 2uwtH1 ARG 154 HB2 0.05 -0.03 -0.12 -0.04 1.90 1.75 2uwtH1 ARG 154 HB3 0.17 -0.05 0.05 -0.04 1.80 1.93 2uwtH1 ARG 154 HG2 0.08 0.16 -0.06 -0.04 1.67 1.80 2uwtH1 ARG 154 HG3 0.03 -0.03 -0.45 -0.04 1.67 1.17 2uwtH1 ARG 154 HD2 0.09 0.04 -0.07 -0.04 3.22 3.23 2uwtH1 ARG 154 HD3 0.07 -0.03 -0.14 -0.04 3.22 3.08 2uwtH1 GLY 155 H -0.06 0.45 0.32 -0.55 8.43 8.59 2uwtH1 GLY 155 HA2 0.00 0.35 0.97 -0.51 4.01 4.83 2uwtH1 GLY 155 HA3 0.10 -0.08 0.38 -0.51 4.01 3.90 2uwtH1 CYS 156 H 0.03 0.63 0.18 -0.55 8.50 8.78 2uwtH1 CYS 156 HA 0.12 0.06 0.33 -0.75 4.58 4.33 2uwtH1 CYS 156 HB2 0.07 0.03 0.13 -0.04 2.97 3.16 2uwtH1 CYS 156 HB3 0.03 0.19 0.14 -0.04 2.97 3.30 2uwtH1 ASP 157 H 0.06 -0.18 -0.34 -0.55 8.40 7.39 2uwtH1 ASP 157 HA 0.05 0.40 1.00 -0.75 4.63 5.32 2uwtH1 ASP 157 HB2 0.03 0.05 0.23 -0.04 2.71 2.97 2uwtH1 ASP 157 HB3 0.04 0.12 0.21 -0.04 2.70 3.03 2uwtH1 LEU 158 H 0.09 0.69 -0.07 -0.55 8.37 8.52 2uwtH1 LEU 158 HA 0.10 0.06 0.29 -0.75 4.35 4.06 2uwtH1 LEU 158 HB2 0.04 0.17 0.09 -0.04 1.64 1.89 2uwtH1 LEU 158 HB3 0.04 -0.09 0.16 -0.04 1.64 1.72 2uwtH1 LEU 158 HG 0.06 0.10 -0.39 -0.04 1.64 1.37 2uwtH1 LEU 158 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2uwtH1 LEU 158 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 2uwtH1 GLU 159 H 0.02 -0.08 -0.35 -0.55 8.60 7.65 2uwtH1 GLU 159 HA -0.00 0.20 0.85 -0.75 4.29 4.58 2uwtH1 GLU 159 HB2 -0.01 -0.20 0.01 -0.04 2.09 1.85 2uwtH1 GLU 159 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 2uwtH1 GLU 159 HG2 0.01 0.13 -0.13 -0.04 2.34 2.31 2uwtH1 GLU 159 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 2uwtH1 ILE 160 H -0.03 0.15 0.16 -0.55 8.25 7.98 2uwtH1 ILE 160 HA -0.09 0.20 0.73 -0.75 4.18 4.27 2uwtH1 ILE 160 HB -0.04 -0.03 0.17 -0.04 1.89 1.94 2uwtH1 ILE 160 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 2uwtH1 ILE 160 HG13 -0.02 0.02 0.03 -0.04 1.21 1.20 2uwtH1 ILE 160 HG23 -0.06 -0.01 0.01 -0.04 0.93 0.83 2uwtH1 ILE 160 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.62 2uwtH1 ALA 161 H -0.28 0.84 0.47 -0.55 8.40 8.89 2uwtH1 ALA 161 HA -0.24 0.14 0.94 -0.75 4.34 4.43 2uwtH1 ALA 161 HB3 -1.06 -0.03 0.02 -0.04 1.41 0.29 2uwtH1 GLY 162 H -0.18 0.25 0.26 -0.55 8.43 8.22 2uwtH1 GLY 162 HA2 -0.07 0.02 0.33 -0.51 4.01 3.78 2uwtH1 GLY 162 HA3 -0.08 0.26 0.55 -0.51 4.01 4.22 2uwtH1 LYS 163 H -0.01 0.46 0.29 -0.55 8.42 8.61 2uwtH1 LYS 163 HA -0.00 0.23 0.91 -0.75 4.32 4.69 2uwtH1 LYS 163 HB2 0.01 0.13 -0.16 -0.04 1.87 1.80 2uwtH1 LYS 163 HB3 -0.01 -0.00 -0.19 -0.04 1.79 1.54 2uwtH1 LYS 163 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.31 2uwtH1 LYS 163 HG3 0.01 -0.08 -0.12 -0.04 1.46 1.23 2uwtH1 LYS 163 HD2 0.01 0.08 -0.09 -0.04 1.69 1.64 2uwtH1 LYS 163 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 2uwtH1 LYS 163 HE2 0.02 -0.02 -0.20 -0.04 2.99 2.74 2uwtH1 LYS 163 HE3 0.02 0.05 -0.05 -0.04 2.99 2.96 2uwtH1 VAL 164 H 0.03 0.67 0.17 -0.55 8.24 8.55 2uwtH1 VAL 164 HA 0.06 0.15 0.57 -0.75 4.13 4.16 2uwtH1 VAL 164 HB 0.05 -0.02 0.19 -0.04 2.12 2.29 2uwtH1 VAL 164 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.78 2uwtH1 VAL 164 HG23 0.05 0.04 -0.05 -0.04 0.95 0.96 2uwtH1 VAL 165 H 0.08 0.66 0.45 -0.55 8.24 8.89 2uwtH1 VAL 165 HA 0.05 0.18 0.94 -0.75 4.13 4.54 2uwtH1 VAL 165 HB 0.05 -0.02 0.09 -0.04 2.12 2.20 2uwtH1 VAL 165 HG13 0.04 0.04 -0.14 -0.04 0.97 0.86 2uwtH1 VAL 165 HG23 0.09 0.01 -0.18 -0.04 0.95 0.82 2uwtH1 ASP 166 H 0.12 0.35 0.32 -0.55 8.40 8.64 2uwtH1 ASP 166 HA 0.09 0.09 0.28 -0.75 4.63 4.33 2uwtH1 ASP 166 HB2 0.10 0.25 -0.15 -0.04 2.71 2.87 2uwtH1 ASP 166 HB3 0.22 -0.05 -0.04 -0.04 2.70 2.80 2uwtH1 ILE 167 H 0.10 0.18 0.26 -0.55 8.25 8.24 2uwtH1 ILE 167 HA 0.22 0.27 1.02 -0.75 4.18 4.94 2uwtH1 ILE 167 HB 0.09 -0.06 0.10 -0.04 1.89 1.99 2uwtH1 ILE 167 HG12 0.10 0.09 0.01 -0.04 1.49 1.64 2uwtH1 ILE 167 HG13 0.09 -0.12 -0.27 -0.04 1.21 0.87 2uwtH1 ILE 167 HG23 0.11 0.03 -0.11 -0.04 0.93 0.92 2uwtH1 ILE 167 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 2uwtH1 TRP 168 H 0.45 0.77 0.28 -0.55 7.97 8.92 2uwtH1 TRP 168 HA 0.02 0.23 0.95 -0.75 4.62 5.06 2uwtH1 TRP 168 HB2 0.23 -0.09 0.02 -0.04 3.23 3.35 2uwtH1 TRP 168 HB3 0.10 0.06 -0.23 -0.04 3.23 3.12 2uwtH1 TRP 168 HD1 0.03 -0.17 -0.48 -0.04 7.22 6.56 2uwtH1 TRP 168 HE1 -0.02 0.02 -0.15 -0.04 10.20 10.01 2uwtH1 TRP 168 HE3 -0.06 -0.03 -0.42 -0.04 7.59 7.05 2uwtH1 TRP 168 HZ2 -0.06 0.21 -0.04 -0.04 7.44 7.51 2uwtH1 TRP 168 HZ3 -0.10 -0.13 -0.55 -0.04 7.13 6.31 2uwtH1 TRP 168 HH2 -0.08 0.03 -0.46 -0.04 7.19 6.64 2uwtH1 VAL 169 H -0.01 0.76 0.32 -0.55 8.24 8.76 2uwtH1 VAL 169 HA 0.06 0.18 0.94 -0.75 4.13 4.55 2uwtH1 VAL 169 HB -0.07 0.07 -0.10 -0.04 2.12 1.97 2uwtH1 VAL 169 HG13 0.04 -0.00 -0.27 -0.04 0.97 0.70 2uwtH1 VAL 169 HG23 -0.43 0.02 -0.21 -0.04 0.95 0.29 2uwtH1 ASP 170 H -0.01 0.62 0.29 -0.55 8.40 8.76 2uwtH1 ASP 170 HA -0.01 0.29 0.76 -0.75 4.63 4.92 2uwtH1 ASP 170 HB2 0.03 0.05 -0.01 -0.04 2.71 2.74 2uwtH1 ASP 170 HB3 0.02 -0.14 0.11 -0.04 2.70 2.65 2uwtH1 ILE 171 H -0.11 0.66 0.31 -0.55 8.25 8.56 2uwtH1 ILE 171 HA -0.44 0.05 0.26 -0.75 4.18 3.30 2uwtH1 ILE 171 HB -0.09 0.08 0.17 -0.04 1.89 2.02 2uwtH1 ILE 171 HG12 -0.28 0.01 -0.02 -0.04 1.49 1.16 2uwtH1 ILE 171 HG13 -1.04 -0.04 -0.08 -0.04 1.21 0.01 2uwtH1 ILE 171 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 2uwtH1 ILE 171 HD13 -0.29 0.04 -0.06 -0.04 0.88 0.54 2uwtH1 PRO 172 HA 0.11 0.11 0.37 -0.51 4.44 4.51 2uwtH1 PRO 172 HB2 0.07 0.07 0.01 -0.04 2.28 2.38 2uwtH1 PRO 172 HB3 0.09 -0.06 0.13 -0.04 2.02 2.14 2uwtH1 PRO 172 HG2 0.04 0.05 0.01 -0.04 2.03 2.09 2uwtH1 PRO 172 HG3 0.05 -0.03 0.08 -0.04 2.03 2.09 2uwtH1 PRO 172 HD2 0.01 0.13 0.15 -0.04 3.68 3.92 2uwtH1 PRO 172 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 2uwtH1 GLU 173 H 0.05 0.05 -0.46 -0.55 8.60 7.69 2uwtH1 GLU 173 HA 0.06 0.21 0.74 -0.75 4.29 4.54 2uwtH1 GLU 173 HB2 0.04 -0.05 -0.06 -0.04 2.09 1.97 2uwtH1 GLU 173 HB3 0.03 0.03 0.04 -0.04 1.99 2.06 2uwtH1 GLU 173 HG2 0.04 0.07 -0.17 -0.04 2.34 2.24 2uwtH1 GLU 173 HG3 0.04 -0.09 -0.13 -0.04 2.34 2.11 2uwtH1 GLN 174 H 0.13 0.33 -0.22 -0.55 8.47 8.15 2uwtH1 GLN 174 HA 0.31 0.04 0.37 -0.75 4.36 4.32 2uwtH1 GLN 174 HB2 0.08 0.03 0.05 -0.04 2.15 2.27 2uwtH1 GLN 174 HB3 0.14 -0.06 0.10 -0.04 2.02 2.16 2uwtH1 GLN 174 HG2 0.28 0.26 0.01 -0.04 2.40 2.91 2uwtH1 GLN 174 HG3 0.09 0.00 -0.19 -0.04 2.39 2.25 2uwtH1 GLN 174 HE21 -0.11 -0.05 -0.00 -0.04 6.97 6.76 2uwtH1 GLN 174 HE22 0.05 0.04 -0.01 -0.04 7.69 7.74 2uwtH1 MET 175 H 0.05 0.14 0.07 -0.55 8.47 8.19 2uwtH1 MET 175 HA 0.05 0.14 0.61 -0.75 4.52 4.57 2uwtH1 MET 175 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 2uwtH1 MET 175 HB3 0.03 0.23 -0.12 -0.04 2.03 2.13 2uwtH1 MET 175 HG2 0.03 -0.06 -0.21 -0.04 2.63 2.34 2uwtH1 MET 175 HG3 0.01 -0.07 -0.25 -0.04 2.56 2.21 2uwtH1 MET 175 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 2uwtH1 ALA 176 H 0.03 0.19 0.13 -0.55 8.40 8.20 2uwtH1 ALA 176 HA 0.06 0.07 0.70 -0.75 4.34 4.41 2uwtH1 ALA 176 HB3 0.04 0.01 0.05 -0.04 1.41 1.48 2uwtH1 ARG 177 H 0.10 0.75 0.45 -0.55 8.46 9.20 2uwtH1 ARG 177 HA -0.15 0.18 0.93 -0.75 4.34 4.54 2uwtH1 ARG 177 HB2 0.21 0.05 -0.06 -0.04 1.90 2.06 2uwtH1 ARG 177 HB3 -0.18 -0.03 -0.09 -0.04 1.80 1.46 2uwtH1 ARG 177 HG2 -0.00 0.02 -0.44 -0.04 1.67 1.21 2uwtH1 ARG 177 HG3 0.07 -0.04 -0.21 -0.04 1.67 1.45 2uwtH1 ARG 177 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.09 2uwtH1 ARG 177 HD3 -0.08 0.02 -0.05 -0.04 3.22 3.06 2uwtH1 PHE 178 H 0.26 0.39 0.34 -0.55 8.34 8.78 2uwtH1 PHE 178 HA -0.01 0.21 0.83 -0.75 4.62 4.90 2uwtH1 PHE 178 HB2 -0.12 -0.12 -0.14 -0.04 3.15 2.73 2uwtH1 PHE 178 HB3 -0.17 0.09 -0.15 -0.04 3.06 2.78 2uwtH1 PHE 178 HD2 -0.03 -0.04 -0.47 -0.04 7.28 6.69 2uwtH1 PHE 178 HE2 -0.04 0.02 -0.16 -0.04 7.38 7.16 2uwtH1 PHE 178 HZ -0.05 0.00 -0.08 -0.04 7.32 7.15 2uwtH1 LEU 179 H 0.13 0.69 0.21 -0.55 8.37 8.85 2uwtH1 LEU 179 HA 0.16 0.15 1.02 -0.75 4.35 4.93 2uwtH1 LEU 179 HB2 0.09 0.02 0.07 -0.04 1.64 1.78 2uwtH1 LEU 179 HB3 0.09 0.05 -0.05 -0.04 1.64 1.69 2uwtH1 LEU 179 HG 0.06 0.01 -0.11 -0.04 1.64 1.56 2uwtH1 LEU 179 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 2uwtH1 LEU 179 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 2uwtH1 GLU 180 H 0.21 0.41 0.08 -0.55 8.60 8.75 2uwtH1 GLU 180 HA -0.05 0.31 0.87 -0.75 4.29 4.67 2uwtH1 GLU 180 HB2 0.34 -0.04 -0.10 -0.04 2.09 2.25 2uwtH1 GLU 180 HB3 0.27 -0.15 0.06 -0.04 1.99 2.13 2uwtH1 GLU 180 HG2 0.11 -0.01 -0.30 -0.04 2.34 2.09 2uwtH1 GLU 180 HG3 0.01 0.08 -0.14 -0.04 2.34 2.25 2uwtH1 VAL 181 H 0.02 0.85 0.35 -0.55 8.24 8.90 2uwtH1 VAL 181 HA 0.06 0.20 0.87 -0.75 4.13 4.50 2uwtH1 VAL 181 HB 0.11 0.02 -0.03 -0.04 2.12 2.18 2uwtH1 VAL 181 HG13 0.06 -0.00 -0.40 -0.04 0.97 0.58 2uwtH1 VAL 181 HG23 0.11 0.01 -0.33 -0.04 0.95 0.71 2uwtH1 GLU 182 H 0.03 0.69 0.33 -0.55 8.60 9.10 2uwtH1 GLU 182 HA 0.02 0.21 0.79 -0.75 4.29 4.56 2uwtH1 GLU 182 HB2 0.03 -0.05 -0.04 -0.04 2.09 1.98 2uwtH1 GLU 182 HB3 0.02 -0.03 0.11 -0.04 1.99 2.04 2uwtH1 GLU 182 HG2 0.01 0.09 -0.21 -0.04 2.34 2.19 2uwtH1 GLU 182 HG3 0.01 0.09 -0.20 -0.04 2.34 2.20 2uwtH1 LEU 183 H 0.01 0.76 0.29 -0.55 8.37 8.88 2uwtH1 LEU 183 HA -0.02 0.30 0.84 -0.75 4.35 4.72 2uwtH1 LEU 183 HB2 0.01 -0.11 0.04 -0.04 1.64 1.53 2uwtH1 LEU 183 HB3 0.01 -0.06 0.15 -0.04 1.64 1.70 2uwtH1 LEU 183 HG 0.03 0.09 -0.14 -0.04 1.64 1.58 2uwtH1 LEU 183 HD13 0.05 0.02 -0.22 -0.04 0.93 0.74 2uwtH1 LEU 183 HD23 0.10 0.01 -0.30 -0.04 0.89 0.66 2uwtH1 LYS 184 H -0.02 0.25 0.18 -0.55 8.42 8.28 2uwtH1 LYS 184 HA -0.01 0.08 0.29 -0.75 4.32 3.92 2uwtH1 LYS 184 HB2 -0.01 -0.00 0.17 -0.04 1.87 1.98 2uwtH1 LYS 184 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.73 2uwtH1 LYS 184 HG2 -0.01 0.01 0.07 -0.04 1.46 1.48 2uwtH1 LYS 184 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 2uwtH1 LYS 184 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 2uwtH1 LYS 184 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2uwtH1 LYS 184 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2uwtH1 LYS 184 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2uwtH1 ASP 185 H -0.00 0.01 -0.50 -0.55 8.40 7.36 2uwtH1 ASP 185 HA -0.00 0.18 0.60 -0.75 4.63 4.65 2uwtH1 ASP 185 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 2uwtH1 ASP 185 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 2uwtH1 GLY 186 H -0.00 0.59 -0.15 -0.55 8.43 8.32 2uwtH1 GLY 186 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 2uwtH1 GLY 186 HA3 0.00 0.10 0.42 -0.51 4.01 4.02 2uwtH1 SER 187 H -0.00 -0.00 -0.36 -0.55 8.46 7.56 2uwtH1 SER 187 HA 0.00 0.15 0.75 -0.75 4.49 4.63 2uwtH1 SER 187 HB2 -0.02 0.06 0.12 -0.04 3.95 4.07 2uwtH1 SER 187 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2uwtH1 THR 188 H -0.01 0.14 0.16 -0.55 8.28 8.03 2uwtH1 THR 188 HA 0.01 0.32 1.16 -0.75 4.39 5.13 2uwtH1 THR 188 HB 0.02 -0.00 -0.07 -0.04 4.32 4.22 2uwtH1 THR 188 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 2uwtH1 ARG 189 H -0.01 0.60 0.36 -0.55 8.46 8.85 2uwtH1 ARG 189 HA -0.14 0.14 0.61 -0.75 4.34 4.20 2uwtH1 ARG 189 HB2 0.02 -0.08 -0.07 -0.04 1.90 1.73 2uwtH1 ARG 189 HB3 -0.10 0.10 0.00 -0.04 1.80 1.76 2uwtH1 ARG 189 HG2 -0.01 -0.16 -0.48 -0.04 1.67 0.98 2uwtH1 ARG 189 HG3 -0.01 0.16 -0.11 -0.04 1.67 1.67 2uwtH1 ARG 189 HD2 -0.15 0.11 -0.16 -0.04 3.22 2.98 2uwtH1 ARG 189 HD3 -0.10 0.08 0.10 -0.04 3.22 3.25 2uwtH1 LEU 190 H -0.27 0.24 0.08 -0.55 8.37 7.88 2uwtH1 LEU 190 HA -0.24 0.17 0.84 -0.75 4.35 4.37 2uwtH1 LEU 190 HB2 -0.54 0.05 0.02 -0.04 1.64 1.14 2uwtH1 LEU 190 HB3 -0.71 -0.04 -0.15 -0.04 1.64 0.71 2uwtH1 LEU 190 HG -0.73 0.02 -0.12 -0.04 1.64 0.77 2uwtH1 LEU 190 HD13 -1.59 -0.01 -0.19 -0.04 0.93 -0.90 2uwtH1 LEU 190 HD23 -1.11 -0.00 -0.30 -0.04 0.89 -0.56 2uwtH1 LEU 191 H 0.05 0.67 0.24 -0.55 8.37 8.78 2uwtH1 LEU 191 HA 0.05 0.26 0.78 -0.75 4.35 4.68 2uwtH1 LEU 191 HB2 0.08 -0.04 0.06 -0.04 1.64 1.70 2uwtH1 LEU 191 HB3 0.05 0.07 -0.15 -0.04 1.64 1.58 2uwtH1 LEU 191 HG 0.15 -0.05 -0.15 -0.04 1.64 1.55 2uwtH1 LEU 191 HD13 -0.15 0.03 -0.05 -0.04 0.93 0.71 2uwtH1 LEU 191 HD23 0.09 0.02 -0.38 -0.04 0.89 0.58 2uwtH1 PRO 192 HA -0.44 0.14 0.56 -0.51 4.44 4.19 2uwtH1 PRO 192 HB2 -0.08 -0.05 -0.04 -0.04 2.28 2.08 2uwtH1 PRO 192 HB3 -0.19 0.05 0.09 -0.04 2.02 1.93 2uwtH1 PRO 192 HG2 0.02 0.09 0.03 -0.04 2.03 2.12 2uwtH1 PRO 192 HG3 0.11 0.05 -0.03 -0.04 2.03 2.12 2uwtH1 PRO 192 HD2 0.03 0.11 0.11 -0.04 3.68 3.89 2uwtH1 PRO 192 HD3 0.12 0.26 0.02 -0.04 3.65 4.00 2uwtH1 MET 193 H -0.29 0.65 0.25 -0.55 8.47 8.54 2uwtH1 MET 193 HA -0.03 0.03 0.30 -0.75 4.52 4.06 2uwtH1 MET 193 HB2 -0.13 0.10 -0.24 -0.04 2.15 1.83 2uwtH1 MET 193 HB3 -0.08 0.03 0.01 -0.04 2.03 1.94 2uwtH1 MET 193 HG2 -0.01 0.06 -0.28 -0.04 2.63 2.35 2uwtH1 MET 193 HG3 -0.01 0.02 -0.08 -0.04 2.56 2.44 2uwtH1 MET 193 HE3 0.02 0.01 -0.03 -0.04 2.10 2.07 2uwtH1 GLN 194 H -0.11 0.09 -0.13 -0.55 8.47 7.78 2uwtH1 GLN 194 HA -0.03 0.11 0.39 -0.75 4.36 4.08 2uwtH1 GLN 194 HB2 -0.05 0.02 -0.00 -0.04 2.15 2.07 2uwtH1 GLN 194 HB3 -0.03 0.03 0.14 -0.04 2.02 2.11 2uwtH1 GLN 194 HG2 -0.05 0.02 0.03 -0.04 2.40 2.37 2uwtH1 GLN 194 HG3 -0.05 0.01 0.02 -0.04 2.39 2.33 2uwtH1 GLN 194 HE21 -0.16 0.01 0.07 -0.04 6.97 6.84 2uwtH1 GLN 194 HE22 -0.08 0.02 0.03 -0.04 7.69 7.62 2uwtH1 MET 195 H -0.03 0.46 -0.77 -0.55 8.47 7.59 2uwtH1 MET 195 HA -0.01 0.20 0.89 -0.75 4.52 4.85 2uwtH1 MET 195 HB2 -0.01 0.08 -0.04 -0.04 2.15 2.14 2uwtH1 MET 195 HB3 -0.01 -0.08 0.10 -0.04 2.03 2.00 2uwtH1 MET 195 HG2 -0.03 -0.15 -0.37 -0.04 2.63 2.04 2uwtH1 MET 195 HG3 -0.01 0.01 -0.10 -0.04 2.56 2.41 2uwtH1 MET 195 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.94 2uwtH1 VAL 196 H 0.01 0.42 -0.03 -0.55 8.24 8.08 2uwtH1 VAL 196 HA 0.04 0.25 0.98 -0.75 4.13 4.64 2uwtH1 VAL 196 HB 0.05 -0.05 -0.09 -0.04 2.12 1.99 2uwtH1 VAL 196 HG13 0.05 0.03 -0.26 -0.04 0.97 0.75 2uwtH1 VAL 196 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 2uwtH1 LYS 197 H 0.08 0.72 0.25 -0.55 8.42 8.92 2uwtH1 LYS 197 HA 0.04 0.14 0.81 -0.75 4.32 4.56 2uwtH1 LYS 197 HB2 0.07 0.04 -0.01 -0.04 1.87 1.94 2uwtH1 LYS 197 HB3 0.13 -0.00 0.18 -0.04 1.79 2.07 2uwtH1 LYS 197 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.41 2uwtH1 LYS 197 HG3 0.05 -0.07 -0.20 -0.04 1.46 1.20 2uwtH1 LYS 197 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2uwtH1 LYS 197 HD3 0.03 0.04 0.03 -0.04 1.68 1.73 2uwtH1 LYS 197 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 2uwtH1 LYS 197 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2uwtH1 VAL 198 H 0.04 0.20 0.03 -0.55 8.24 7.96 2uwtH1 VAL 198 HA 0.05 0.09 0.86 -0.75 4.13 4.37 2uwtH1 VAL 198 HB 0.03 -0.04 0.14 -0.04 2.12 2.20 2uwtH1 VAL 198 HG13 0.03 0.05 -0.14 -0.04 0.97 0.87 2uwtH1 VAL 198 HG23 0.04 0.01 0.01 -0.04 0.95 0.96 2uwtH1 GLN 199 H 0.04 0.73 0.42 -0.55 8.47 9.11 2uwtH1 GLN 199 HA 0.02 0.15 0.82 -0.75 4.36 4.60 2uwtH1 GLN 199 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 2uwtH1 GLN 199 HB3 0.01 -0.12 0.14 -0.04 2.02 2.01 2uwtH1 GLN 199 HG2 0.02 0.04 -0.26 -0.04 2.40 2.17 2uwtH1 GLN 199 HG3 0.05 0.13 -0.23 -0.04 2.39 2.30 2uwtH1 GLN 199 HE21 -0.05 0.02 -0.04 -0.04 6.97 6.86 2uwtH1 GLN 199 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 2uwtH1 SER 200 H 0.01 0.12 0.15 -0.55 8.46 8.19 2uwtH1 SER 200 HA 0.02 0.11 0.25 -0.75 4.49 4.12 2uwtH1 SER 200 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2uwtH1 SER 200 HB3 0.01 -0.01 0.12 -0.04 3.93 4.00 2uwtH1 ASN 201 H 0.02 -0.01 -0.13 -0.55 8.53 7.85 2uwtH1 ASN 201 HA 0.01 0.26 0.90 -0.75 4.76 5.18 2uwtH1 ASN 201 HB2 0.01 0.03 0.14 -0.04 2.88 3.01 2uwtH1 ASN 201 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.71 2uwtH1 ASN 201 HD21 0.00 0.00 -0.05 -0.04 7.03 6.95 2uwtH1 ASN 201 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2uwtH1 ARG 202 H 0.03 0.25 -0.21 -0.55 8.46 7.97 2uwtH1 ARG 202 HA 0.03 0.21 0.59 -0.75 4.34 4.42 2uwtH1 ARG 202 HB2 0.04 0.09 0.00 -0.04 1.90 1.99 2uwtH1 ARG 202 HB3 0.03 0.04 -0.42 -0.04 1.80 1.40 2uwtH1 ARG 202 HG2 0.04 -0.17 -0.20 -0.04 1.67 1.30 2uwtH1 ARG 202 HG3 0.08 -0.02 -0.61 -0.04 1.67 1.09 2uwtH1 ARG 202 HD2 0.09 -0.02 -0.18 -0.04 3.22 3.06 2uwtH1 ARG 202 HD3 0.13 0.05 -0.20 -0.04 3.22 3.16 2uwtH1 VAL 203 H 0.04 0.74 0.29 -0.55 8.24 8.75 2uwtH1 VAL 203 HA 0.07 0.20 0.90 -0.75 4.13 4.54 2uwtH1 VAL 203 HB 0.05 0.01 0.11 -0.04 2.12 2.24 2uwtH1 VAL 203 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.72 2uwtH1 VAL 203 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 2uwtH1 HIS 204 H 0.14 0.81 0.26 -0.55 8.41 9.08 2uwtH1 HIS 204 HA 0.04 0.23 1.12 -0.75 4.63 5.27 2uwtH1 HIS 204 HB2 0.02 -0.03 -0.07 -0.04 3.26 3.15 2uwtH1 HIS 204 HB3 0.03 -0.03 0.08 -0.04 3.20 3.24 2uwtH1 HIS 204 HD2 0.03 -0.09 -0.27 -0.04 6.97 6.60 2uwtH1 HIS 204 HE1 0.03 0.08 -0.19 -0.04 7.75 7.62 2uwtH1 VAL 205 H -0.43 0.78 0.26 -0.55 8.24 8.30 2uwtH1 VAL 205 HA -0.03 0.22 1.03 -0.75 4.13 4.59 2uwtH1 VAL 205 HB 0.16 0.02 0.20 -0.04 2.12 2.45 2uwtH1 VAL 205 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.89 2uwtH1 VAL 205 HG23 0.15 0.01 -0.21 -0.04 0.95 0.86 2uwtH1 ASN 206 H 0.00 0.23 0.05 -0.55 8.53 8.27 2uwtH1 ASN 206 HA 0.02 0.11 0.38 -0.75 4.76 4.52 2uwtH1 ASN 206 HB2 0.17 -0.01 0.00 -0.04 2.88 3.01 2uwtH1 ASN 206 HB3 0.06 0.00 0.06 -0.04 2.79 2.86 2uwtH1 ASN 206 HD21 0.02 0.02 -0.11 -0.04 7.03 6.92 2uwtH1 ASN 206 HD22 0.02 -0.02 -0.12 -0.04 7.74 7.58 2uwtH1 ALA 207 H -0.02 0.09 -0.11 -0.55 8.40 7.82 2uwtH1 ALA 207 HA -0.03 0.08 0.17 -0.75 4.34 3.81 2uwtH1 ALA 207 HB3 -0.04 0.07 0.05 -0.04 1.41 1.45 2uwtH1 LEU 208 H -0.01 0.19 -0.39 -0.55 8.37 7.61 2uwtH1 LEU 208 HA -0.03 0.20 0.99 -0.75 4.35 4.75 2uwtH1 LEU 208 HB2 -0.23 -0.05 -0.05 -0.04 1.64 1.27 2uwtH1 LEU 208 HB3 -0.14 0.07 -0.13 -0.04 1.64 1.39 2uwtH1 LEU 208 HG -0.17 -0.05 -0.25 -0.04 1.64 1.13 2uwtH1 LEU 208 HD13 -0.44 0.00 -0.17 -0.04 0.93 0.28 2uwtH1 LEU 208 HD23 -0.17 0.07 -0.11 -0.04 0.89 0.64 2uwtH1 SER 209 H 0.06 0.19 0.14 -0.55 8.46 8.29 2uwtH1 SER 209 HA 0.09 -0.08 0.74 -0.75 4.49 4.49 2uwtH1 SER 209 HB2 0.07 -0.08 0.16 -0.04 3.95 4.06 2uwtH1 SER 209 HB3 0.05 0.27 0.09 -0.04 3.93 4.31 2uwtH1 SER 210 H 0.07 0.14 0.14 -0.55 8.46 8.26 2uwtH1 SER 210 HA 0.05 0.13 0.22 -0.75 4.49 4.13 2uwtH1 SER 210 HB2 -0.08 0.13 -0.13 -0.04 3.95 3.82 2uwtH1 SER 210 HB3 -0.06 0.06 -0.09 -0.04 3.93 3.80 2uwtH1 ASP 211 H 0.09 0.09 -0.16 -0.55 8.40 7.87 2uwtH1 ASP 211 HA 0.08 0.10 0.43 -0.75 4.63 4.48 2uwtH1 ASP 211 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 2uwtH1 ASP 211 HB3 0.05 0.01 0.08 -0.04 2.70 2.80 2uwtH1 LEU 212 H 0.20 0.40 -0.51 -0.55 8.37 7.91 2uwtH1 LEU 212 HA 0.14 0.13 0.67 -0.75 4.35 4.54 2uwtH1 LEU 212 HB2 0.08 0.12 0.02 -0.04 1.64 1.81 2uwtH1 LEU 212 HB3 0.10 0.05 0.05 -0.04 1.64 1.79 2uwtH1 LEU 212 HG 0.07 -0.12 -0.08 -0.04 1.64 1.47 2uwtH1 LEU 212 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 2uwtH1 LEU 212 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 2uwtH1 PHE 213 H 0.40 0.36 -0.28 -0.55 8.34 8.27 2uwtH1 PHE 213 HA 0.06 0.11 0.30 -0.75 4.62 4.34 2uwtH1 PHE 213 HB2 0.01 0.14 0.13 -0.04 3.15 3.39 2uwtH1 PHE 213 HB3 -0.00 0.00 -0.12 -0.04 3.06 2.90 2uwtH1 PHE 213 HD2 0.01 0.05 -0.12 -0.04 7.28 7.18 2uwtH1 PHE 213 HE2 -0.01 0.02 -0.28 -0.04 7.38 7.07 2uwtH1 PHE 213 HZ -0.03 0.03 -0.20 -0.04 7.32 7.07 2uwtH1 ALA 214 H 0.14 0.12 -0.18 -0.55 8.40 7.93 2uwtH1 ALA 214 HA 0.03 0.05 0.32 -0.75 4.34 3.99 2uwtH1 ALA 214 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 2uwtH1 GLY 215 H 0.04 0.05 -0.52 -0.55 8.43 7.45 2uwtH1 GLY 215 HA2 -0.10 0.01 0.29 -0.51 4.01 3.70 2uwtH1 GLY 215 HA3 0.00 -0.05 0.16 -0.51 4.01 3.62 2uwtH1 ILE 216 H -0.25 0.33 -0.36 -0.55 8.25 7.43 2uwtH1 ILE 216 HA -1.16 0.04 0.57 -0.75 4.18 2.88 2uwtH1 ILE 216 HB -0.20 -0.00 0.05 -0.04 1.89 1.70 2uwtH1 ILE 216 HG12 -0.09 -0.04 0.01 -0.04 1.49 1.33 2uwtH1 ILE 216 HG13 -0.16 0.07 0.09 -0.04 1.21 1.16 2uwtH1 ILE 216 HG23 -0.20 0.05 0.01 -0.04 0.93 0.75 2uwtH1 ILE 216 HD13 -0.31 -0.02 -0.06 -0.04 0.88 0.45 2uwtH1 PRO 217 HA -0.24 -0.02 0.50 -0.51 4.44 4.17 2uwtH1 PRO 217 HB2 -0.25 -0.08 -0.02 -0.04 2.28 1.89 2uwtH1 PRO 217 HB3 -0.27 -0.00 0.06 -0.04 2.02 1.77 2uwtH1 PRO 217 HG2 -0.20 0.10 -0.15 -0.04 2.03 1.74 2uwtH1 PRO 217 HG3 -0.25 0.07 0.10 -0.04 2.03 1.90 2uwtH1 PRO 217 HD2 -0.40 0.01 0.23 -0.04 3.68 3.48 2uwtH1 PRO 217 HD3 -0.96 0.26 0.28 -0.04 3.65 3.19 2uwtH1 THR 218 H -0.17 0.05 0.20 -0.55 8.28 7.81 2uwtH1 THR 218 HA -0.17 0.11 0.61 -0.75 4.39 4.19 2uwtH1 THR 218 HB -0.10 0.00 0.14 -0.04 4.32 4.33 2uwtH1 THR 218 HG23 -0.10 0.03 0.05 -0.04 1.22 1.16 2uwtH1 ILE 219 H -0.15 0.15 0.14 -0.55 8.25 7.84 2uwtH1 ILE 219 HA -0.15 0.10 0.80 -0.75 4.18 4.18 2uwtH1 ILE 219 HB -0.12 -0.01 0.15 -0.04 1.89 1.87 2uwtH1 ILE 219 HG12 -0.19 -0.04 0.01 -0.04 1.49 1.22 2uwtH1 ILE 219 HG13 -0.07 -0.01 -0.27 -0.04 1.21 0.82 2uwtH1 ILE 219 HG23 -0.33 -0.01 -0.07 -0.04 0.93 0.47 2uwtH1 ILE 219 HD13 -0.15 0.09 -0.07 -0.04 0.88 0.72 2uwtH1 LYS 220 H -0.07 0.03 0.15 -0.55 8.42 7.98 2uwtH1 LYS 220 HA -0.05 0.24 0.59 -0.75 4.32 4.35 2uwtH1 LYS 220 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 2uwtH1 LYS 220 HB3 -0.06 0.01 0.03 -0.04 1.79 1.73 2uwtH1 LYS 220 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.28 2uwtH1 LYS 220 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.35 2uwtH1 LYS 220 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 2uwtH1 LYS 220 HD3 -0.05 -0.08 0.04 -0.04 1.68 1.56 2uwtH1 LYS 220 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2uwtH1 LYS 220 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 2uwtH1 SER 221 H -0.01 0.05 0.08 -0.55 8.46 8.04 2uwtH1 SER 221 HA 0.01 0.27 0.89 -0.75 4.49 4.90 2uwtH1 SER 221 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 2uwtH1 SER 221 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 2uwtH1 PRO 222 HA 0.14 0.13 0.25 -0.51 4.44 4.45 2uwtH1 PRO 222 HB2 0.05 0.02 -0.03 -0.04 2.28 2.28 2uwtH1 PRO 222 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 2uwtH1 PRO 222 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 2uwtH1 PRO 222 HG3 0.02 0.11 0.01 -0.04 2.03 2.14 2uwtH1 PRO 222 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 2uwtH1 PRO 222 HD3 0.02 0.20 0.26 -0.04 3.65 4.08 2uwtH1 THR 223 H 0.07 0.03 -0.36 -0.55 8.28 7.47 2uwtH1 THR 223 HA -0.20 0.19 0.87 -0.75 4.39 4.49 2uwtH1 THR 223 HB -0.17 0.02 0.17 -0.04 4.32 4.29 2uwtH1 THR 223 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.97 2uwtH1 GLU 224 H 0.23 0.37 -0.11 -0.55 8.60 8.54 2uwtH1 GLU 224 HA 0.21 0.22 0.41 -0.75 4.29 4.38 2uwtH1 GLU 224 HB2 0.06 -0.01 0.16 -0.04 2.09 2.26 2uwtH1 GLU 224 HB3 0.02 0.10 -0.05 -0.04 1.99 2.02 2uwtH1 GLU 224 HG2 0.04 -0.10 -0.08 -0.04 2.34 2.16 2uwtH1 GLU 224 HG3 0.05 -0.04 -0.26 -0.04 2.34 2.05 2uwtH1 VAL 225 H 0.17 0.30 0.15 -0.55 8.24 8.31 2uwtH1 VAL 225 HA -0.04 0.11 0.74 -0.75 4.13 4.18 2uwtH1 VAL 225 HB -0.31 0.09 -0.21 -0.04 2.12 1.65 2uwtH1 VAL 225 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 2uwtH1 VAL 225 HG23 -0.32 0.03 -0.10 -0.04 0.95 0.52 2uwtH1 THR 226 H -0.07 0.12 0.10 -0.55 8.28 7.88 2uwtH1 THR 226 HA 0.00 0.19 0.28 -0.75 4.39 4.10 2uwtH1 THR 226 HB -0.01 0.07 -0.21 -0.04 4.32 4.12 2uwtH1 THR 226 HG23 -0.02 0.05 -0.23 -0.04 1.22 0.98 2uwtH1 LEU 227 H 0.01 0.81 0.31 -0.55 8.37 8.94 2uwtH1 LEU 227 HA 0.03 0.00 0.47 -0.75 4.35 4.09 2uwtH1 LEU 227 HB2 0.02 0.30 0.22 -0.04 1.64 2.14 2uwtH1 LEU 227 HB3 0.03 -0.03 0.09 -0.04 1.64 1.69 2uwtH1 LEU 227 HG 0.02 0.15 0.11 -0.04 1.64 1.88 2uwtH1 LEU 227 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2uwtH1 LEU 227 HD23 0.04 -0.03 0.06 -0.04 0.89 0.92 2uwtH1 LEU 228 H -0.01 0.33 -0.11 -0.55 8.37 8.04 2uwtH1 LEU 228 HA 0.01 0.10 0.43 -0.75 4.35 4.13 2uwtH1 LEU 228 HB2 -0.00 0.33 -0.16 -0.04 1.64 1.76 2uwtH1 LEU 228 HB3 -0.07 -0.17 0.02 -0.04 1.64 1.38 2uwtH1 LEU 228 HG -0.25 -0.02 -0.23 -0.04 1.64 1.09 2uwtH1 LEU 228 HD13 -0.06 0.03 0.07 -0.04 0.93 0.93 2uwtH1 LEU 228 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 2uwtH1 GLU 229 H -0.09 -0.02 -0.28 -0.55 8.60 7.66 2uwtH1 GLU 229 HA -0.21 0.15 0.45 -0.75 4.29 3.91 2uwtH1 GLU 229 HB2 -0.14 -0.16 0.17 -0.04 2.09 1.92 2uwtH1 GLU 229 HB3 -0.20 0.09 0.01 -0.04 1.99 1.85 2uwtH1 GLU 229 HG2 -0.17 0.20 0.07 -0.04 2.34 2.40 2uwtH1 GLU 229 HG3 -0.13 -0.04 0.04 -0.04 2.34 2.17 2uwtH1 GLU 230 H -0.07 0.68 -0.10 -0.55 8.60 8.57 2uwtH1 GLU 230 HA -0.05 -0.02 0.30 -0.75 4.29 3.77 2uwtH1 GLU 230 HB2 0.05 0.14 0.14 -0.04 2.09 2.37 2uwtH1 GLU 230 HB3 0.15 -0.03 -0.01 -0.04 1.99 2.07 2uwtH1 GLU 230 HG2 -0.01 -0.05 -0.09 -0.04 2.34 2.15 2uwtH1 GLU 230 HG3 -0.01 0.09 -0.21 -0.04 2.34 2.17 2uwtH1 ASP 231 H 0.00 0.49 -0.23 -0.55 8.40 8.12 2uwtH1 ASP 231 HA 0.09 -0.02 0.33 -0.75 4.63 4.28 2uwtH1 ASP 231 HB2 0.09 0.14 0.25 -0.04 2.71 3.16 2uwtH1 ASP 231 HB3 0.23 0.01 0.16 -0.04 2.70 3.05 2uwtH1 LYS 232 H -0.13 0.36 -0.19 -0.55 8.42 7.91 2uwtH1 LYS 232 HA -0.06 0.11 0.41 -0.75 4.32 4.02 2uwtH1 LYS 232 HB2 -0.33 0.03 0.16 -0.04 1.87 1.69 2uwtH1 LYS 232 HB3 -0.41 0.01 0.06 -0.04 1.79 1.41 2uwtH1 LYS 232 HG2 -1.91 0.01 0.01 -0.04 1.46 -0.48 2uwtH1 LYS 232 HG3 -0.68 0.20 0.10 -0.04 1.46 1.04 2uwtH1 LYS 232 HD2 -0.56 -0.07 -0.03 -0.04 1.69 0.99 2uwtH1 LYS 232 HD3 -0.73 0.02 0.01 -0.04 1.68 0.94 2uwtH1 LYS 232 HE2 -2.55 0.05 -0.02 -0.04 2.99 0.43 2uwtH1 LYS 232 HE3 -1.28 -0.02 -0.04 -0.04 2.99 1.61 2uwtH1 ILE 233 H -0.10 0.55 -0.04 -0.55 8.25 8.11 2uwtH1 ILE 233 HA -0.05 0.08 0.64 -0.75 4.18 4.09 2uwtH1 ILE 233 HB -0.06 -0.00 0.15 -0.04 1.89 1.93 2uwtH1 ILE 233 HG12 -0.21 0.10 0.06 -0.04 1.49 1.40 2uwtH1 ILE 233 HG13 -0.20 0.02 0.02 -0.04 1.21 1.00 2uwtH1 ILE 233 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2uwtH1 ILE 233 HD13 -0.37 -0.06 -0.17 -0.04 0.88 0.24 2uwtH1 CYS 234 H 0.08 0.74 0.05 -0.55 8.50 8.83 2uwtH1 CYS 234 HA 0.08 -0.05 0.39 -0.75 4.58 4.24 2uwtH1 CYS 234 HB2 0.08 0.09 0.11 -0.04 2.97 3.20 2uwtH1 CYS 234 HB3 0.05 -0.06 0.05 -0.04 2.97 2.97 2uwtH1 GLY 235 H 0.11 0.55 -0.17 -0.55 8.43 8.38 2uwtH1 GLY 235 HA2 0.10 -0.02 0.35 -0.51 4.01 3.93 2uwtH1 GLY 235 HA3 0.18 0.32 0.18 -0.51 4.01 4.18 2uwtH1 TYR 236 H 0.20 0.46 -0.20 -0.55 8.29 8.21 2uwtH1 TYR 236 HA 0.06 0.01 0.46 -0.75 4.56 4.33 2uwtH1 TYR 236 HB2 -0.00 0.14 0.24 -0.04 3.06 3.40 2uwtH1 TYR 236 HB3 -0.04 0.04 0.29 -0.04 2.98 3.23 2uwtH1 TYR 236 HD2 -0.04 0.10 -0.11 -0.04 7.15 7.06 2uwtH1 TYR 236 HE2 -0.08 -0.07 -0.20 -0.04 6.85 6.46 2uwtH1 VAL 237 H 0.15 0.62 0.01 -0.55 8.24 8.47 2uwtH1 VAL 237 HA -0.04 -0.02 0.46 -0.75 4.13 3.77 2uwtH1 VAL 237 HB 0.03 0.07 0.14 -0.04 2.12 2.31 2uwtH1 VAL 237 HG13 -0.04 -0.04 -0.07 -0.04 0.97 0.77 2uwtH1 VAL 237 HG23 0.04 0.05 0.08 -0.04 0.95 1.07 2uwtH1 ALA 238 H 0.02 0.69 -0.05 -0.55 8.40 8.51 2uwtH1 ALA 238 HA -0.02 -0.07 0.45 -0.75 4.34 3.94 2uwtH1 ALA 238 HB3 0.00 0.04 0.13 -0.04 1.41 1.55 2uwtH1 GLY 239 H -0.03 0.50 -0.44 -0.55 8.43 7.91 2uwtH1 GLY 239 HA2 -0.02 -0.12 0.02 -0.51 4.01 3.37 2uwtH1 GLY 239 HA3 0.03 0.08 0.14 -0.51 4.01 3.75 2uwtH1 GLY 240 H -0.12 0.47 -0.42 -0.55 8.43 7.82 2uwtH1 GLY 240 HA2 -0.06 -0.16 0.45 -0.51 4.01 3.73 2uwtH1 GLY 240 HA3 -0.10 0.27 0.32 -0.51 4.01 3.99 2uwtH1 LEU 241 H -0.07 0.47 -0.19 -0.55 8.37 8.03 2uwtH1 LEU 241 HA -0.05 0.05 0.39 -0.75 4.35 3.98 2uwtH1 LEU 241 HB2 -0.07 0.07 0.16 -0.04 1.64 1.75 2uwtH1 LEU 241 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 2uwtH1 LEU 241 HG -0.04 0.08 0.14 -0.04 1.64 1.77 2uwtH1 LEU 241 HD13 -0.03 -0.00 0.06 -0.04 0.93 0.92 2uwtH1 LEU 241 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2uwtH1 MET 242 H -0.20 0.20 -0.16 -0.55 8.47 7.77 2uwtH1 MET 242 HA -0.17 0.09 0.59 -0.75 4.52 4.27 2uwtH1 MET 242 HB2 -0.30 -0.03 0.10 -0.04 2.15 1.88 2uwtH1 MET 242 HB3 -0.76 0.07 0.17 -0.04 2.03 1.47 2uwtH1 MET 242 HG2 -0.58 0.01 -0.18 -0.04 2.63 1.83 2uwtH1 MET 242 HG3 -0.25 -0.02 0.06 -0.04 2.56 2.31 2uwtH1 MET 242 HE3 -0.13 -0.00 0.03 -0.04 2.10 1.96 2uwtH1 TYR 243 H -0.17 0.60 0.14 -0.55 8.29 8.31 2uwtH1 TYR 243 HA -0.03 0.12 0.41 -0.75 4.56 4.30 2uwtH1 TYR 243 HB2 -0.09 0.08 0.03 -0.04 3.06 3.04 2uwtH1 TYR 243 HB3 -0.05 -0.08 0.12 -0.04 2.98 2.93 2uwtH1 TYR 243 HD2 -0.05 0.07 -0.01 -0.04 7.15 7.13 2uwtH1 TYR 243 HE2 -0.02 0.02 0.04 -0.04 6.85 6.85 2uwtH1 ALA 244 H -0.00 0.72 -0.03 -0.55 8.40 8.54 2uwtH1 ALA 244 HA 0.03 0.06 0.93 -0.75 4.34 4.61 2uwtH1 ALA 244 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2uwtH1 ALA 245 H -0.01 0.26 -0.38 -0.55 8.40 7.73 2uwtH1 ALA 245 HA 0.00 0.03 0.33 -0.75 4.34 3.95 2uwtH1 ALA 245 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 2uwtH1 PRO 246 HA 0.02 0.06 0.60 -0.51 4.44 4.61 2uwtH1 PRO 246 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.24 2uwtH1 PRO 246 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 2uwtH1 PRO 246 HG2 0.04 0.03 0.04 -0.04 2.03 2.09 2uwtH1 PRO 246 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 2uwtH1 PRO 246 HD2 0.04 0.14 -0.31 -0.04 3.68 3.51 2uwtH1 PRO 246 HD3 0.02 0.14 0.02 -0.04 3.65 3.80 2uwtH1 LYS 247 H 0.02 0.41 -0.25 -0.55 8.42 8.05 2uwtH1 LYS 247 HA 0.02 0.13 0.71 -0.75 4.32 4.43 2uwtH1 LYS 247 HB2 0.04 -0.04 0.12 -0.04 1.87 1.94 2uwtH1 LYS 247 HB3 0.03 -0.09 0.17 -0.04 1.79 1.86 2uwtH1 LYS 247 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 2uwtH1 LYS 247 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 2uwtH1 LYS 247 HD2 0.03 0.18 0.14 -0.04 1.69 2.00 2uwtH1 LYS 247 HD3 0.04 -0.20 0.05 -0.04 1.68 1.54 2uwtH1 LYS 247 HE2 0.03 0.05 0.04 -0.04 2.99 3.07 2uwtH1 LYS 247 HE3 0.03 0.05 0.07 -0.04 2.99 3.10 2uwtH1 ARG 248 H 0.02 0.50 -0.45 -0.55 8.46 7.97 2uwtH1 ARG 248 HA 0.04 0.25 0.77 -0.75 4.34 4.64 2uwtH1 ARG 248 HB2 0.03 -0.04 -0.24 -0.04 1.90 1.61 2uwtH1 ARG 248 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 2uwtH1 ARG 248 HG2 0.03 -0.11 -0.36 -0.04 1.67 1.19 2uwtH1 ARG 248 HG3 0.05 0.14 -0.11 -0.04 1.67 1.71 2uwtH1 ARG 248 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.05 2uwtH1 ARG 248 HD3 0.03 -0.09 -0.13 -0.04 3.22 2.99 2uwtH1 LYS 249 H 0.02 -0.02 0.08 -0.55 8.42 7.94 2uwtH1 LYS 249 HA 0.02 0.03 0.34 -0.75 4.32 3.96 2uwtH1 LYS 249 HB2 0.03 -0.03 -0.09 -0.04 1.87 1.73 2uwtH1 LYS 249 HB3 0.04 0.42 0.40 -0.04 1.79 2.62 2uwtH1 LYS 249 HG2 0.04 0.00 -0.06 -0.04 1.46 1.40 2uwtH1 LYS 249 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 2uwtH1 LYS 249 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 2uwtH1 LYS 249 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 2uwtH1 LYS 249 HE2 0.03 0.11 -0.09 -0.04 2.99 3.00 2uwtH1 LYS 249 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 2uwtH1 SER 250 H 0.02 0.10 0.06 -0.55 8.46 8.09 2uwtH1 SER 250 HA 0.01 -0.02 -0.06 -0.75 4.49 3.67 2uwtH1 SER 250 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2uwtH1 SER 250 HB3 0.05 0.05 0.25 -0.04 3.93 4.25