============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 31 0.840 27.887 -21.661 76.302 -99.200 -91.000 TYR 33 0.840 24.241 -23.114 81.267 -99.200 -91.000 TRP 36 1.040 25.090 -11.251 87.764 -99.200 -91.000 TRP6 36 1.020 26.574 -9.501 87.270 -99.200 -91.000 TYR 37 0.840 29.900 -16.965 91.776 -99.200 -91.000 HIS 40 0.900 28.339 -8.452 102.611 -99.200 -91.000 TYR 50 0.840 20.352 -21.064 90.582 -99.200 -91.000 PHE 63 1.000 20.929 -8.782 96.396 -99.200 -91.000 TYR 87 0.840 27.560 -6.916 94.815 -99.200 -91.000 TYR 88 0.840 34.505 -10.844 92.575 -99.200 -91.000 TYR 92 0.840 29.616 -24.339 80.138 -99.200 -91.000 PHE 98 1.000 30.788 -22.440 84.965 -99.200 -91.000 PHE 100 1.000 34.054 -16.715 88.801 -99.200 -91.000 PHE 121 1.000 36.741 -5.238 127.604 -99.200 -91.000 PHE 142 1.000 34.999 2.608 114.035 -99.200 -91.000 TYR 143 0.840 29.948 4.516 106.868 -99.200 -91.000 TRP 151 1.040 46.548 2.375 124.236 -99.200 -91.000 TRP6 151 1.020 45.153 0.908 125.437 -99.200 -91.000 TYR 175 0.840 34.369 0.099 108.469 -99.200 -91.000 TYR 180 0.840 47.829 -6.219 121.314 -99.200 -91.000 TRP 188 1.040 47.109 -3.539 136.770 -99.200 -91.000 TRP6 188 1.020 45.456 -2.013 136.079 -99.200 -91.000 HIS 191 0.900 52.846 4.048 134.861 -99.200 -91.000 TYR 194 0.840 48.705 2.322 132.317 -99.200 -91.000 HIS 200 0.900 34.305 7.907 113.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mcg21 SER 2 HA 0.02 -0.02 0.16 -0.75 4.49 3.90 2mcg21 SER 2 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2mcg21 SER 2 HB3 0.01 -0.06 0.08 -0.04 3.93 3.93 2mcg21 ALA 3 H 0.03 0.07 0.08 -0.55 8.40 8.03 2mcg21 ALA 3 HA 0.05 -0.16 0.41 -0.75 4.34 3.89 2mcg21 ALA 3 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 2mcg21 LEU 4 H 0.02 -0.14 0.09 -0.55 8.37 7.79 2mcg21 LEU 4 HA 0.01 0.18 0.55 -0.75 4.35 4.34 2mcg21 LEU 4 HB2 -0.04 -0.22 0.11 -0.04 1.64 1.45 2mcg21 LEU 4 HB3 -0.04 0.15 -0.08 -0.04 1.64 1.62 2mcg21 LEU 4 HG -0.03 0.07 -0.01 -0.04 1.64 1.62 2mcg21 LEU 4 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2mcg21 LEU 4 HD23 -0.13 -0.03 -0.18 -0.04 0.89 0.51 2mcg21 THR 5 H 0.02 0.60 0.32 -0.55 8.28 8.67 2mcg21 THR 5 HA 0.04 0.12 0.56 -0.75 4.39 4.36 2mcg21 THR 5 HB 0.03 0.02 -0.01 -0.04 4.32 4.33 2mcg21 THR 5 HG23 0.03 0.05 0.04 -0.04 1.22 1.30 2mcg21 GLN 6 H 0.06 0.17 0.16 -0.55 8.47 8.32 2mcg21 GLN 6 HA 0.09 0.16 0.72 -0.75 4.36 4.58 2mcg21 GLN 6 HB2 0.08 -0.12 -0.32 -0.04 2.15 1.75 2mcg21 GLN 6 HB3 0.08 0.00 -0.18 -0.04 2.02 1.88 2mcg21 GLN 6 HG2 0.14 0.07 0.16 -0.04 2.40 2.73 2mcg21 GLN 6 HG3 0.20 0.21 0.20 -0.04 2.39 2.96 2mcg21 GLN 6 HE21 0.29 -0.34 -0.33 -0.04 6.97 6.55 2mcg21 GLN 6 HE22 0.50 -0.17 -0.16 -0.04 7.69 7.82 2mcg21 PRO 7 HA 0.04 0.09 0.61 -0.51 4.44 4.68 2mcg21 PRO 7 HB2 0.04 0.16 0.10 -0.04 2.28 2.54 2mcg21 PRO 7 HB3 0.04 -0.02 0.15 -0.04 2.02 2.15 2mcg21 PRO 7 HG2 0.06 -0.00 0.24 -0.04 2.03 2.29 2mcg21 PRO 7 HG3 0.07 -0.16 0.24 -0.04 2.03 2.14 2mcg21 PRO 7 HD2 0.10 0.19 0.27 -0.04 3.68 4.20 2mcg21 PRO 7 HD3 0.13 0.35 0.33 -0.04 3.65 4.42 2mcg21 PRO 8 HA 0.04 0.14 0.15 -0.51 4.44 4.26 2mcg21 PRO 8 HB2 0.03 -0.02 0.18 -0.04 2.28 2.44 2mcg21 PRO 8 HB3 0.04 -0.02 0.14 -0.04 2.02 2.14 2mcg21 PRO 8 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 2mcg21 PRO 8 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 2mcg21 PRO 8 HD2 0.03 0.07 0.15 -0.04 3.68 3.90 2mcg21 PRO 8 HD3 0.04 0.15 0.37 -0.04 3.65 4.17 2mcg21 SER 9 H 0.04 0.40 -0.44 -0.55 8.46 7.91 2mcg21 SER 9 HA 0.04 0.27 0.51 -0.75 4.49 4.55 2mcg21 SER 9 HB2 0.03 0.30 0.38 -0.04 3.95 4.63 2mcg21 SER 9 HB3 0.03 -0.15 -0.64 -0.04 3.93 3.14 2mcg21 ALA 10 H 0.03 0.15 0.03 -0.55 8.40 8.06 2mcg21 ALA 10 HA 0.01 0.04 0.45 -0.75 4.34 4.08 2mcg21 ALA 10 HB3 -0.01 0.08 -0.06 -0.04 1.41 1.38 2mcg21 SER 11 H 0.01 0.11 0.13 -0.55 8.46 8.16 2mcg21 SER 11 HA 0.03 0.32 0.66 -0.75 4.49 4.75 2mcg21 SER 11 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 2mcg21 SER 11 HB3 0.02 0.03 0.06 -0.04 3.93 4.01 2mcg21 GLY 12 H 0.02 0.71 0.43 -0.55 8.43 9.04 2mcg21 GLY 12 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 2mcg21 GLY 12 HA3 -0.01 -0.01 0.22 -0.51 4.01 3.70 2mcg21 SER 13 H -0.01 0.33 0.07 -0.55 8.46 8.29 2mcg21 SER 13 HA 0.02 -0.00 0.87 -0.75 4.49 4.63 2mcg21 SER 13 HB2 0.00 0.12 0.09 -0.04 3.95 4.12 2mcg21 SER 13 HB3 0.01 0.15 0.12 -0.04 3.93 4.18 2mcg21 LEU 14 H 0.01 0.10 0.04 -0.55 8.37 7.98 2mcg21 LEU 14 HA -0.01 0.24 0.41 -0.75 4.35 4.24 2mcg21 LEU 14 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 2mcg21 LEU 14 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 2mcg21 LEU 14 HG -0.00 0.09 0.08 -0.04 1.64 1.77 2mcg21 LEU 14 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2mcg21 LEU 14 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2mcg21 GLY 15 H -0.03 0.35 0.09 -0.55 8.43 8.31 2mcg21 GLY 15 HA2 -0.04 -0.26 0.45 -0.51 4.01 3.66 2mcg21 GLY 15 HA3 -0.02 0.09 0.51 -0.51 4.01 4.07 2mcg21 GLN 16 H -0.05 -0.48 0.35 -0.55 8.47 7.74 2mcg21 GLN 16 HA -0.03 0.05 0.27 -0.75 4.36 3.89 2mcg21 GLN 16 HB2 -0.02 0.33 0.05 -0.04 2.15 2.47 2mcg21 GLN 16 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 2mcg21 GLN 16 HG2 -0.02 -0.08 0.24 -0.04 2.40 2.50 2mcg21 GLN 16 HG3 -0.02 0.17 0.33 -0.04 2.39 2.82 2mcg21 GLN 16 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 2mcg21 GLN 16 HE22 -0.02 0.04 0.09 -0.04 7.69 7.77 2mcg21 SER 17 H -0.07 -0.31 0.21 -0.55 8.46 7.74 2mcg21 SER 17 HA -0.11 0.48 0.65 -0.75 4.49 4.75 2mcg21 SER 17 HB2 -0.07 0.14 -0.02 -0.04 3.95 3.96 2mcg21 SER 17 HB3 -0.09 -0.03 -0.02 -0.04 3.93 3.75 2mcg21 VAL 18 H -0.12 0.05 0.09 -0.55 8.24 7.71 2mcg21 VAL 18 HA -0.08 0.10 0.53 -0.75 4.13 3.93 2mcg21 VAL 18 HB -0.09 -0.10 -0.67 -0.04 2.12 1.22 2mcg21 VAL 18 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.61 2mcg21 VAL 18 HG23 -0.05 0.06 0.02 -0.04 0.95 0.94 2mcg21 THR 19 H -0.08 0.24 0.13 -0.55 8.28 8.02 2mcg21 THR 19 HA -0.18 0.60 0.96 -0.75 4.39 5.02 2mcg21 THR 19 HB -0.06 -0.05 -0.04 -0.04 4.32 4.13 2mcg21 THR 19 HG23 -0.09 0.00 -0.26 -0.04 1.22 0.83 2mcg21 ILE 20 H -0.21 0.68 0.37 -0.55 8.25 8.54 2mcg21 ILE 20 HA -0.01 0.05 0.78 -0.75 4.18 4.25 2mcg21 ILE 20 HB -0.32 -0.07 0.19 -0.04 1.89 1.65 2mcg21 ILE 20 HG12 -0.04 0.11 -0.07 -0.04 1.49 1.45 2mcg21 ILE 20 HG13 -0.13 -0.15 -0.32 -0.04 1.21 0.57 2mcg21 ILE 20 HG23 0.13 0.03 -0.03 -0.04 0.93 1.02 2mcg21 ILE 20 HD13 -0.26 -0.01 -0.11 -0.04 0.88 0.45 2mcg21 SER 21 H 0.08 0.12 0.25 -0.55 8.46 8.36 2mcg21 SER 21 HA 0.19 0.24 0.81 -0.75 4.49 4.96 2mcg21 SER 21 HB2 0.08 -0.03 0.07 -0.04 3.95 4.04 2mcg21 SER 21 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 2mcg21 CYS 22 H 0.16 0.25 0.08 -0.55 8.50 8.45 2mcg21 CYS 22 HA 0.07 0.29 0.53 -0.75 4.58 4.72 2mcg21 CYS 22 HB2 -0.04 0.19 0.05 -0.04 2.97 3.12 2mcg21 CYS 22 HB3 0.03 -0.05 -0.22 -0.04 2.97 2.69 2mcg21 THR 23 H 0.05 0.66 0.28 -0.55 8.28 8.72 2mcg21 THR 23 HA 0.03 -0.05 0.68 -0.75 4.39 4.30 2mcg21 THR 23 HB 0.03 -0.01 0.20 -0.04 4.32 4.50 2mcg21 THR 23 HG23 0.03 0.01 0.02 -0.04 1.22 1.23 2mcg21 GLY 24 H 0.02 0.40 0.40 -0.55 8.43 8.71 2mcg21 GLY 24 HA2 0.01 0.05 0.79 -0.51 4.01 4.35 2mcg21 GLY 24 HA3 0.01 0.02 0.51 -0.51 4.01 4.04 2mcg21 THR 25 H 0.04 1.65 0.62 -0.55 8.28 10.03 2mcg21 THR 25 HA 0.02 0.27 1.16 -0.75 4.39 5.09 2mcg21 THR 25 HB 0.04 -0.29 0.01 -0.04 4.32 4.04 2mcg21 THR 25 HG23 0.02 0.05 0.18 -0.04 1.22 1.43 2mcg21 SER 26 H 0.02 0.25 0.18 -0.55 8.46 8.36 2mcg21 SER 26 HA -0.00 0.18 0.29 -0.75 4.49 4.20 2mcg21 SER 26 HB2 0.00 0.03 0.06 -0.04 3.95 4.01 2mcg21 SER 26 HB3 -0.01 0.08 0.13 -0.04 3.93 4.10 2mcg21 SER 27 H 0.03 -0.08 -0.36 -0.55 8.46 7.51 2mcg21 SER 27 HA 0.06 0.19 0.60 -0.75 4.49 4.59 2mcg21 SER 27 HB2 0.03 0.01 -0.06 -0.04 3.95 3.90 2mcg21 SER 27 HB3 0.03 -0.04 -0.04 -0.04 3.93 3.84 2mcg21 ASP 28 H 0.07 -0.02 -0.35 -0.55 8.40 7.56 2mcg21 ASP 28 HA 0.12 0.30 0.64 -0.75 4.63 4.94 2mcg21 ASP 28 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 2mcg21 ASP 28 HB3 0.03 0.06 0.02 -0.04 2.70 2.77 2mcg21 VAL 29 H 0.23 0.13 -0.08 -0.55 8.24 7.97 2mcg21 VAL 29 HA 0.09 -0.04 0.32 -0.75 4.13 3.75 2mcg21 VAL 29 HB 0.04 0.14 0.68 -0.04 2.12 2.94 2mcg21 VAL 29 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 2mcg21 VAL 29 HG23 -0.00 -0.02 -0.33 -0.04 0.95 0.55 2mcg21 GLY 30 H 0.05 0.96 -0.28 -0.55 8.43 8.62 2mcg21 GLY 30 HA2 0.02 0.26 0.70 -0.51 4.01 4.48 2mcg21 GLY 30 HA3 0.01 -0.09 0.21 -0.51 4.01 3.63 2mcg21 GLY 31 H 0.08 -0.22 -0.28 -0.55 8.43 7.45 2mcg21 GLY 31 HA2 -0.25 0.22 0.73 -0.51 4.01 4.20 2mcg21 GLY 31 HA3 -0.34 0.02 0.23 -0.51 4.01 3.41 2mcg21 TYR 32 H 0.18 -0.10 -0.02 -0.55 8.29 7.80 2mcg21 TYR 32 HA -0.03 0.21 0.47 -0.75 4.56 4.46 2mcg21 TYR 32 HB2 0.29 -0.13 0.03 -0.04 3.06 3.20 2mcg21 TYR 32 HB3 0.16 0.06 0.11 -0.04 2.98 3.27 2mcg21 TYR 32 HD2 0.19 -0.07 -0.14 -0.04 7.15 7.09 2mcg21 TYR 32 HE2 0.15 0.12 -0.18 -0.04 6.85 6.91 2mcg21 ASN 33 H -0.49 0.17 -0.08 -0.55 8.53 7.58 2mcg21 ASN 33 HA -0.05 0.16 0.52 -0.75 4.76 4.63 2mcg21 ASN 33 HB2 -0.24 -0.03 -0.07 -0.04 2.88 2.49 2mcg21 ASN 33 HB3 -0.13 0.07 0.10 -0.04 2.79 2.80 2mcg21 ASN 33 HD21 -0.04 0.04 -0.08 -0.04 7.03 6.90 2mcg21 ASN 33 HD22 -0.07 -0.03 -0.07 -0.04 7.74 7.54 2mcg21 TYR 34 H 0.10 0.17 -0.16 -0.55 8.29 7.85 2mcg21 TYR 34 HA 0.10 0.18 0.88 -0.75 4.56 4.97 2mcg21 TYR 34 HB2 0.13 -0.11 0.27 -0.04 3.06 3.31 2mcg21 TYR 34 HB3 0.22 0.07 0.15 -0.04 2.98 3.38 2mcg21 TYR 34 HD2 -0.00 -0.00 0.04 -0.04 7.15 7.15 2mcg21 TYR 34 HE2 -0.02 0.06 0.01 -0.04 6.85 6.85 2mcg21 VAL 35 H 0.08 0.20 -0.13 -0.55 8.24 7.85 2mcg21 VAL 35 HA -0.07 0.42 0.96 -0.75 4.13 4.69 2mcg21 VAL 35 HB 0.00 -0.06 0.06 -0.04 2.12 2.08 2mcg21 VAL 35 HG13 -0.30 0.02 -0.16 -0.04 0.97 0.49 2mcg21 VAL 35 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.77 2mcg21 SER 36 H -0.19 0.74 0.28 -0.55 8.46 8.75 2mcg21 SER 36 HA -0.09 0.23 0.83 -0.75 4.49 4.71 2mcg21 SER 36 HB2 -0.29 -0.00 0.04 -0.04 3.95 3.66 2mcg21 SER 36 HB3 -0.54 0.07 0.03 -0.04 3.93 3.46 2mcg21 TRP 37 H 0.03 0.60 0.14 -0.55 7.97 8.20 2mcg21 TRP 37 HA -0.02 0.48 0.97 -0.75 4.62 5.30 2mcg21 TRP 37 HB2 -0.05 -0.02 -0.03 -0.04 3.23 3.08 2mcg21 TRP 37 HB3 0.03 0.06 -0.04 -0.04 3.23 3.24 2mcg21 TRP 37 HD1 -0.04 -0.01 -0.26 -0.04 7.22 6.88 2mcg21 TRP 37 HE1 -0.01 -0.04 -0.20 -0.04 10.20 9.91 2mcg21 TRP 37 HE3 0.08 0.09 -0.22 -0.04 7.59 7.50 2mcg21 TRP 37 HZ2 -0.00 -0.13 -0.51 -0.04 7.44 6.76 2mcg21 TRP 37 HZ3 0.02 0.12 -0.26 -0.04 7.13 6.97 2mcg21 TRP 37 HH2 0.00 0.15 -0.51 -0.04 7.19 6.78 2mcg21 TYR 38 H 0.45 0.70 0.24 -0.55 8.29 9.13 2mcg21 TYR 38 HA 0.16 0.10 1.07 -0.75 4.56 5.13 2mcg21 TYR 38 HB2 0.31 0.02 -0.11 -0.04 3.06 3.23 2mcg21 TYR 38 HB3 0.14 0.03 -0.19 -0.04 2.98 2.92 2mcg21 TYR 38 HD2 0.12 0.03 -0.36 -0.04 7.15 6.89 2mcg21 TYR 38 HE2 -0.12 -0.01 -0.19 -0.04 6.85 6.49 2mcg21 GLN 39 H 0.20 0.76 0.22 -0.55 8.47 9.09 2mcg21 GLN 39 HA -0.16 0.11 0.63 -0.75 4.36 4.18 2mcg21 GLN 39 HB2 -0.05 0.04 0.15 -0.04 2.15 2.26 2mcg21 GLN 39 HB3 -0.22 -0.21 0.13 -0.04 2.02 1.68 2mcg21 GLN 39 HG2 -0.12 0.06 -0.10 -0.04 2.40 2.20 2mcg21 GLN 39 HG3 0.01 -0.04 -0.12 -0.04 2.39 2.20 2mcg21 GLN 39 HE21 -0.36 0.03 -0.06 -0.04 6.97 6.55 2mcg21 GLN 39 HE22 -0.61 -0.00 -0.15 -0.04 7.69 6.89 2mcg21 GLN 40 H -0.11 0.02 0.22 -0.55 8.47 8.05 2mcg21 GLN 40 HA 0.02 0.05 0.27 -0.75 4.36 3.95 2mcg21 GLN 40 HB2 0.31 0.12 -0.08 -0.04 2.15 2.46 2mcg21 GLN 40 HB3 0.05 -0.11 0.53 -0.04 2.02 2.45 2mcg21 GLN 40 HG2 0.18 -0.00 0.02 -0.04 2.40 2.56 2mcg21 GLN 40 HG3 0.05 -0.21 -0.03 -0.04 2.39 2.15 2mcg21 GLN 40 HE21 -0.10 0.03 -0.07 -0.04 6.97 6.78 2mcg21 GLN 40 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 2mcg21 HIS 41 H -0.04 0.18 0.19 -0.55 8.41 8.19 2mcg21 HIS 41 HA -0.07 0.17 0.59 -0.75 4.63 4.57 2mcg21 HIS 41 HB2 -0.03 -0.05 0.09 -0.04 3.26 3.24 2mcg21 HIS 41 HB3 -0.04 0.07 -0.14 -0.04 3.20 3.04 2mcg21 HIS 41 HD2 -0.04 -0.02 0.33 -0.04 6.97 7.20 2mcg21 HIS 41 HE1 0.04 -0.13 0.06 -0.04 7.75 7.67 2mcg21 ALA 42 H 0.04 -0.08 -0.49 -0.55 8.40 7.32 2mcg21 ALA 42 HA 0.03 -0.07 0.21 -0.75 4.34 3.75 2mcg21 ALA 42 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 2mcg21 GLY 43 H 0.01 0.12 0.09 -0.55 8.43 8.11 2mcg21 GLY 43 HA2 -0.00 0.02 0.33 -0.51 4.01 3.84 2mcg21 GLY 43 HA3 -0.00 0.11 0.54 -0.51 4.01 4.15 2mcg21 LYS 44 H 0.00 0.02 -0.14 -0.55 8.42 7.75 2mcg21 LYS 44 HA -0.01 0.20 0.44 -0.75 4.32 4.20 2mcg21 LYS 44 HB2 0.03 -0.02 -0.35 -0.04 1.87 1.50 2mcg21 LYS 44 HB3 0.02 0.15 0.07 -0.04 1.79 2.00 2mcg21 LYS 44 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2mcg21 LYS 44 HG3 0.00 -0.01 0.12 -0.04 1.46 1.53 2mcg21 LYS 44 HD2 -0.00 0.34 -0.26 -0.04 1.69 1.72 2mcg21 LYS 44 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.49 2mcg21 LYS 44 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2mcg21 LYS 44 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 2mcg21 ALA 45 H 0.00 0.14 0.09 -0.55 8.40 8.09 2mcg21 ALA 45 HA -0.03 0.12 0.54 -0.75 4.34 4.22 2mcg21 ALA 45 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2mcg21 PRO 46 HA 0.01 0.08 0.28 -0.51 4.44 4.30 2mcg21 PRO 46 HB2 -0.02 -0.09 0.00 -0.04 2.28 2.14 2mcg21 PRO 46 HB3 -0.15 0.09 -0.07 -0.04 2.02 1.86 2mcg21 PRO 46 HG2 -0.16 0.03 0.03 -0.04 2.03 1.90 2mcg21 PRO 46 HG3 -0.18 0.09 0.02 -0.04 2.03 1.92 2mcg21 PRO 46 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 2mcg21 PRO 46 HD3 -0.07 0.24 0.23 -0.04 3.65 4.02 2mcg21 LYS 47 H 0.07 0.06 -0.08 -0.55 8.42 7.92 2mcg21 LYS 47 HA 0.08 0.00 0.33 -0.75 4.32 3.98 2mcg21 LYS 47 HB2 0.04 -0.01 -0.21 -0.04 1.87 1.64 2mcg21 LYS 47 HB3 0.04 0.21 0.54 -0.04 1.79 2.54 2mcg21 LYS 47 HG2 0.02 0.12 -0.30 -0.04 1.46 1.26 2mcg21 LYS 47 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 2mcg21 LYS 47 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 2mcg21 LYS 47 HD3 -0.05 -0.06 -0.16 -0.04 1.68 1.37 2mcg21 LYS 47 HE2 -0.15 -0.01 -0.07 -0.04 2.99 2.72 2mcg21 LYS 47 HE3 -0.03 0.07 -0.07 -0.04 2.99 2.92 2mcg21 VAL 48 H 0.11 0.11 0.11 -0.55 8.24 8.03 2mcg21 VAL 48 HA -0.01 0.21 0.73 -0.75 4.13 4.31 2mcg21 VAL 48 HB 0.06 -0.02 0.07 -0.04 2.12 2.19 2mcg21 VAL 48 HG13 -0.34 0.01 -0.09 -0.04 0.97 0.51 2mcg21 VAL 48 HG23 0.25 -0.01 -0.02 -0.04 0.95 1.12 2mcg21 ILE 49 H -0.02 0.84 0.24 -0.55 8.25 8.77 2mcg21 ILE 49 HA -0.08 0.15 0.80 -0.75 4.18 4.29 2mcg21 ILE 49 HB -0.45 -0.02 0.13 -0.04 1.89 1.50 2mcg21 ILE 49 HG12 0.02 -0.02 -0.25 -0.04 1.49 1.20 2mcg21 ILE 49 HG13 0.02 0.09 -0.16 -0.04 1.21 1.12 2mcg21 ILE 49 HG23 -0.23 -0.00 -0.22 -0.04 0.93 0.43 2mcg21 ILE 49 HD13 -0.20 -0.01 -0.11 -0.04 0.88 0.53 2mcg21 ILE 50 H 0.01 0.03 -0.22 -0.55 8.25 7.52 2mcg21 ILE 50 HA -0.11 0.51 0.46 -0.75 4.18 4.29 2mcg21 ILE 50 HB 0.04 0.74 0.31 -0.04 1.89 2.94 2mcg21 ILE 50 HG12 0.05 -0.02 -0.20 -0.04 1.49 1.28 2mcg21 ILE 50 HG13 0.02 -0.14 -0.26 -0.04 1.21 0.79 2mcg21 ILE 50 HG23 0.41 -0.06 -0.22 -0.04 0.93 1.02 2mcg21 ILE 50 HD13 -0.04 0.06 -0.60 -0.04 0.88 0.26 2mcg21 TYR 51 H -0.33 0.49 0.28 -0.55 8.29 8.18 2mcg21 TYR 51 HA -0.03 0.20 1.07 -0.75 4.56 5.05 2mcg21 TYR 51 HB2 0.03 -0.06 0.05 -0.04 3.06 3.04 2mcg21 TYR 51 HB3 -0.03 0.02 -0.07 -0.04 2.98 2.86 2mcg21 TYR 51 HD2 0.02 -0.00 -0.23 -0.04 7.15 6.89 2mcg21 TYR 51 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 2mcg21 GLU 52 H 0.24 0.12 0.03 -0.55 8.60 8.45 2mcg21 GLU 52 HA 0.21 0.03 0.50 -0.75 4.29 4.28 2mcg21 GLU 52 HB2 0.56 -0.06 -0.66 -0.04 2.09 1.89 2mcg21 GLU 52 HB3 0.16 0.04 0.23 -0.04 1.99 2.38 2mcg21 GLU 52 HG2 0.32 0.02 0.12 -0.04 2.34 2.75 2mcg21 GLU 52 HG3 0.32 -0.04 -0.02 -0.04 2.34 2.56 2mcg21 VAL 53 H 0.08 0.25 -0.72 -0.55 8.24 7.30 2mcg21 VAL 53 HA 0.07 -0.00 0.30 -0.75 4.13 3.74 2mcg21 VAL 53 HB -0.01 0.00 -0.45 -0.04 2.12 1.62 2mcg21 VAL 53 HG13 -0.01 0.14 0.35 -0.04 0.97 1.42 2mcg21 VAL 53 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.84 2mcg21 ASN 54 H -0.02 0.22 0.10 -0.55 8.53 8.28 2mcg21 ASN 54 HA 0.01 0.11 0.66 -0.75 4.76 4.77 2mcg21 ASN 54 HB2 -0.01 0.05 0.26 -0.04 2.88 3.13 2mcg21 ASN 54 HB3 0.01 0.08 -0.14 -0.04 2.79 2.71 2mcg21 ASN 54 HD21 -0.01 -0.03 0.05 -0.04 7.03 6.99 2mcg21 ASN 54 HD22 -0.02 0.03 0.11 -0.04 7.74 7.83 2mcg21 LYS 55 H -0.13 0.25 -0.11 -0.55 8.42 7.87 2mcg21 LYS 55 HA -0.17 0.09 0.50 -0.75 4.32 3.99 2mcg21 LYS 55 HB2 -0.43 0.40 0.16 -0.04 1.87 1.97 2mcg21 LYS 55 HB3 -0.91 -0.06 -0.05 -0.04 1.79 0.73 2mcg21 LYS 55 HG2 -0.09 -0.03 -0.09 -0.04 1.46 1.21 2mcg21 LYS 55 HG3 -0.09 0.04 -0.06 -0.04 1.46 1.31 2mcg21 LYS 55 HD2 -0.12 -0.02 -0.10 -0.04 1.69 1.41 2mcg21 LYS 55 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.57 2mcg21 LYS 55 HE2 0.30 -0.04 -0.06 -0.04 2.99 3.16 2mcg21 LYS 55 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 2mcg21 ARG 56 H -0.11 0.23 0.16 -0.55 8.46 8.19 2mcg21 ARG 56 HA -0.09 0.14 0.53 -0.75 4.34 4.17 2mcg21 ARG 56 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2mcg21 ARG 56 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 2mcg21 ARG 56 HG2 0.07 -0.05 -0.16 -0.04 1.67 1.48 2mcg21 ARG 56 HG3 0.01 -0.01 -0.22 -0.04 1.67 1.41 2mcg21 ARG 56 HD2 0.09 -0.01 -0.11 -0.04 3.22 3.15 2mcg21 ARG 56 HD3 0.08 0.27 -0.07 -0.04 3.22 3.45 2mcg21 PRO 57 HA 0.12 -0.01 0.13 -0.51 4.44 4.17 2mcg21 PRO 57 HB2 0.08 0.11 -0.16 -0.04 2.28 2.27 2mcg21 PRO 57 HB3 0.22 -0.03 0.03 -0.04 2.02 2.20 2mcg21 PRO 57 HG2 0.00 0.05 -0.22 -0.04 2.03 1.82 2mcg21 PRO 57 HG3 0.05 0.13 -0.07 -0.04 2.03 2.09 2mcg21 PRO 57 HD2 -0.07 0.14 0.04 -0.04 3.68 3.75 2mcg21 PRO 57 HD3 -0.10 0.11 0.13 -0.04 3.65 3.75 2mcg21 SER 58 H 0.09 0.08 0.07 -0.55 8.46 8.15 2mcg21 SER 58 HA 0.04 0.06 0.57 -0.75 4.49 4.40 2mcg21 SER 58 HB2 0.05 -0.04 0.20 -0.04 3.95 4.12 2mcg21 SER 58 HB3 0.04 0.04 0.10 -0.04 3.93 4.06 2mcg21 GLY 59 H 0.03 0.24 0.30 -0.55 8.43 8.46 2mcg21 GLY 59 HA2 0.03 -0.00 0.35 -0.51 4.01 3.88 2mcg21 GLY 59 HA3 0.03 0.09 0.69 -0.51 4.01 4.31 2mcg21 VAL 60 H 0.04 0.42 0.24 -0.55 8.24 8.40 2mcg21 VAL 60 HA 0.05 0.13 0.62 -0.75 4.13 4.17 2mcg21 VAL 60 HB -0.01 0.02 0.07 -0.04 2.12 2.16 2mcg21 VAL 60 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.65 2mcg21 VAL 60 HG23 0.06 0.04 -0.46 -0.04 0.95 0.54 2mcg21 PRO 61 HA 0.08 0.17 0.50 -0.51 4.44 4.67 2mcg21 PRO 61 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.21 2mcg21 PRO 61 HB3 0.09 0.08 0.03 -0.04 2.02 2.17 2mcg21 PRO 61 HG2 0.25 -0.04 0.11 -0.04 2.03 2.31 2mcg21 PRO 61 HG3 0.27 0.07 0.04 -0.04 2.03 2.37 2mcg21 PRO 61 HD2 0.42 0.16 0.20 -0.04 3.68 4.42 2mcg21 PRO 61 HD3 0.23 0.18 0.04 -0.04 3.65 4.06 2mcg21 ASP 62 H 0.03 0.16 0.21 -0.55 8.40 8.24 2mcg21 ASP 62 HA 0.01 0.11 0.35 -0.75 4.63 4.34 2mcg21 ASP 62 HB2 0.00 0.00 0.18 -0.04 2.71 2.85 2mcg21 ASP 62 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.70 2mcg21 ARG 63 H -0.04 -0.07 -1.21 -0.55 8.46 6.59 2mcg21 ARG 63 HA -0.11 0.14 0.70 -0.75 4.34 4.32 2mcg21 ARG 63 HB2 -0.35 0.01 -0.08 -0.04 1.90 1.44 2mcg21 ARG 63 HB3 -0.20 0.01 0.07 -0.04 1.80 1.64 2mcg21 ARG 63 HG2 -0.08 -0.08 -0.10 -0.04 1.67 1.36 2mcg21 ARG 63 HG3 -0.10 0.06 -0.05 -0.04 1.67 1.54 2mcg21 ARG 63 HD2 -0.04 -0.44 -0.33 -0.04 3.22 2.36 2mcg21 ARG 63 HD3 -0.04 0.02 -0.10 -0.04 3.22 3.05 2mcg21 PHE 64 H 0.10 0.47 0.18 -0.55 8.34 8.54 2mcg21 PHE 64 HA -0.12 0.11 0.79 -0.75 4.62 4.64 2mcg21 PHE 64 HB2 -0.05 0.00 0.11 -0.04 3.15 3.17 2mcg21 PHE 64 HB3 -0.11 0.06 0.10 -0.04 3.06 3.07 2mcg21 PHE 64 HD2 -0.08 0.06 0.06 -0.04 7.28 7.28 2mcg21 PHE 64 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2mcg21 PHE 64 HZ 0.06 -0.06 -0.05 -0.04 7.32 7.23 2mcg21 SER 65 H -0.09 0.26 0.33 -0.55 8.46 8.42 2mcg21 SER 65 HA -0.04 0.14 0.54 -0.75 4.49 4.37 2mcg21 SER 65 HB2 -0.11 -0.05 0.08 -0.04 3.95 3.83 2mcg21 SER 65 HB3 -0.07 0.01 -0.01 -0.04 3.93 3.82 2mcg21 GLY 66 H -0.04 0.22 0.22 -0.55 8.43 8.29 2mcg21 GLY 66 HA2 -0.11 0.46 0.96 -0.51 4.01 4.81 2mcg21 GLY 66 HA3 0.06 0.06 0.42 -0.51 4.01 4.04 2mcg21 SER 67 H 0.07 0.63 0.34 -0.55 8.46 8.96 2mcg21 SER 67 HA 0.05 0.06 0.27 -0.75 4.49 4.11 2mcg21 SER 67 HB2 0.02 0.03 0.18 -0.04 3.95 4.14 2mcg21 SER 67 HB3 0.00 0.09 0.17 -0.04 3.93 4.15 2mcg21 LYS 68 H 0.05 0.16 0.20 -0.55 8.42 8.28 2mcg21 LYS 68 HA 0.09 0.09 1.11 -0.75 4.32 4.86 2mcg21 LYS 68 HB2 0.05 0.24 -0.04 -0.04 1.87 2.08 2mcg21 LYS 68 HB3 0.08 -0.12 0.04 -0.04 1.79 1.74 2mcg21 LYS 68 HG2 0.04 -0.14 0.10 -0.04 1.46 1.43 2mcg21 LYS 68 HG3 0.03 0.11 -0.08 -0.04 1.46 1.48 2mcg21 LYS 68 HD2 0.04 -0.08 -0.01 -0.04 1.69 1.60 2mcg21 LYS 68 HD3 0.02 -0.10 0.02 -0.04 1.68 1.58 2mcg21 LYS 68 HE2 0.03 0.16 0.14 -0.04 2.99 3.28 2mcg21 LYS 68 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 2mcg21 SER 69 H 0.04 0.59 0.25 -0.55 8.46 8.79 2mcg21 SER 69 HA 0.02 0.19 0.73 -0.75 4.49 4.67 2mcg21 SER 69 HB2 0.02 0.00 0.10 -0.04 3.95 4.04 2mcg21 SER 69 HB3 0.02 -0.09 0.11 -0.04 3.93 3.93 2mcg21 GLY 70 H 0.02 0.02 0.12 -0.55 8.43 8.04 2mcg21 GLY 70 HA2 0.01 0.23 0.69 -0.51 4.01 4.43 2mcg21 GLY 70 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 2mcg21 ASN 71 H 0.02 0.14 0.05 -0.55 8.53 8.19 2mcg21 ASN 71 HA 0.03 0.17 -0.31 -0.75 4.76 3.89 2mcg21 ASN 71 HB2 0.03 -0.02 -0.41 -0.04 2.88 2.44 2mcg21 ASN 71 HB3 0.02 0.08 -0.44 -0.04 2.79 2.41 2mcg21 ASN 71 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2mcg21 ASN 71 HD22 0.02 -0.05 0.05 -0.04 7.74 7.72 2mcg21 THR 72 H 0.03 0.37 -1.06 -0.55 8.28 7.07 2mcg21 THR 72 HA 0.04 0.20 1.03 -0.75 4.39 4.91 2mcg21 THR 72 HB 0.04 0.00 -0.06 -0.04 4.32 4.27 2mcg21 THR 72 HG23 0.03 -0.06 -0.10 -0.04 1.22 1.05 2mcg21 ALA 73 H 0.07 0.67 0.30 -0.55 8.40 8.89 2mcg21 ALA 73 HA 0.13 0.11 1.08 -0.75 4.34 4.91 2mcg21 ALA 73 HB3 0.14 0.01 0.03 -0.04 1.41 1.54 2mcg21 SER 74 H 0.28 0.52 0.31 -0.55 8.46 9.03 2mcg21 SER 74 HA 0.34 0.24 0.69 -0.75 4.49 5.01 2mcg21 SER 74 HB2 -0.01 0.01 -0.14 -0.04 3.95 3.78 2mcg21 SER 74 HB3 0.10 -0.04 -0.20 -0.04 3.93 3.74 2mcg21 LEU 75 H -0.49 0.85 0.38 -0.55 8.37 8.56 2mcg21 LEU 75 HA -0.71 0.38 1.03 -0.75 4.35 4.29 2mcg21 LEU 75 HB2 -3.40 -0.02 -0.01 -0.04 1.64 -1.84 2mcg21 LEU 75 HB3 -1.06 -0.06 0.11 -0.04 1.64 0.59 2mcg21 LEU 75 HG -1.27 -0.02 -0.07 -0.04 1.64 0.24 2mcg21 LEU 75 HD13 -0.51 -0.02 -0.14 -0.04 0.93 0.22 2mcg21 LEU 75 HD23 -0.50 -0.03 0.10 -0.04 0.89 0.41 2mcg21 THR 76 H -0.31 0.76 0.41 -0.55 8.28 8.59 2mcg21 THR 76 HA -0.22 0.53 1.26 -0.75 4.39 5.20 2mcg21 THR 76 HB -0.13 -0.04 -0.01 -0.04 4.32 4.10 2mcg21 THR 76 HG23 -0.12 -0.01 -0.15 -0.04 1.22 0.91 2mcg21 VAL 77 H -0.19 0.50 0.25 -0.55 8.24 8.25 2mcg21 VAL 77 HA -0.35 0.32 0.76 -0.75 4.13 4.11 2mcg21 VAL 77 HB -0.27 0.01 -0.19 -0.04 2.12 1.62 2mcg21 VAL 77 HG13 -0.17 -0.03 -0.00 -0.04 0.97 0.73 2mcg21 VAL 77 HG23 -0.33 0.01 -0.11 -0.04 0.95 0.47 2mcg21 SER 78 H -0.21 0.49 0.19 -0.55 8.46 8.39 2mcg21 SER 78 HA -0.11 -0.05 0.58 -0.75 4.49 4.15 2mcg21 SER 78 HB2 -0.12 0.13 0.10 -0.04 3.95 4.02 2mcg21 SER 78 HB3 -0.09 -0.02 -0.01 -0.04 3.93 3.77 2mcg21 GLY 79 H -0.08 0.19 0.17 -0.55 8.43 8.17 2mcg21 GLY 79 HA2 -0.06 -0.28 0.60 -0.51 4.01 3.76 2mcg21 GLY 79 HA3 -0.07 0.18 0.45 -0.51 4.01 4.06 2mcg21 LEU 80 H -0.06 -0.09 0.02 -0.55 8.37 7.69 2mcg21 LEU 80 HA -0.08 0.00 0.23 -0.75 4.35 3.75 2mcg21 LEU 80 HB2 -0.03 0.13 -0.35 -0.04 1.64 1.35 2mcg21 LEU 80 HB3 -0.01 -0.02 -0.38 -0.04 1.64 1.19 2mcg21 LEU 80 HG -0.07 -0.05 -0.18 -0.04 1.64 1.30 2mcg21 LEU 80 HD13 -0.02 0.06 -0.27 -0.04 0.93 0.65 2mcg21 LEU 80 HD23 -0.04 -0.00 -0.24 -0.04 0.89 0.57 2mcg21 GLN 81 H -0.05 0.08 0.06 -0.55 8.47 8.02 2mcg21 GLN 81 HA -0.01 0.15 0.42 -0.75 4.36 4.16 2mcg21 GLN 81 HB2 0.06 -0.30 0.21 -0.04 2.15 2.09 2mcg21 GLN 81 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2mcg21 GLN 81 HG2 -0.10 0.11 0.11 -0.04 2.40 2.48 2mcg21 GLN 81 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 2mcg21 GLN 81 HE21 -0.10 -0.08 -0.01 -0.04 6.97 6.73 2mcg21 GLN 81 HE22 -0.23 0.15 -0.00 -0.04 7.69 7.56 2mcg21 ALA 82 H 0.05 -0.23 0.21 -0.55 8.40 7.89 2mcg21 ALA 82 HA 0.01 0.05 0.27 -0.75 4.34 3.92 2mcg21 ALA 82 HB3 -0.02 0.10 0.10 -0.04 1.41 1.55 2mcg21 GLU 83 H 0.05 0.06 0.16 -0.55 8.60 8.33 2mcg21 GLU 83 HA 0.06 0.34 0.92 -0.75 4.29 4.85 2mcg21 GLU 83 HB2 -0.02 0.12 0.20 -0.04 2.09 2.35 2mcg21 GLU 83 HB3 0.00 0.06 0.08 -0.04 1.99 2.10 2mcg21 GLU 83 HG2 0.19 -0.09 -0.30 -0.04 2.34 2.10 2mcg21 GLU 83 HG3 0.22 0.07 -0.07 -0.04 2.34 2.52 2mcg21 ASP 84 H 0.12 -0.21 -0.11 -0.55 8.40 7.65 2mcg21 ASP 84 HA 0.28 0.18 0.37 -0.75 4.63 4.70 2mcg21 ASP 84 HB2 0.11 0.00 -0.16 -0.04 2.71 2.62 2mcg21 ASP 84 HB3 0.23 0.11 -0.01 -0.04 2.70 2.99 2mcg21 GLU 85 H 0.16 -0.07 -0.84 -0.55 8.60 7.30 2mcg21 GLU 85 HA 0.13 0.04 0.30 -0.75 4.29 4.01 2mcg21 GLU 85 HB2 0.10 -0.03 0.03 -0.04 2.09 2.15 2mcg21 GLU 85 HB3 0.10 0.08 0.01 -0.04 1.99 2.14 2mcg21 GLU 85 HG2 0.10 0.15 0.06 -0.04 2.34 2.61 2mcg21 GLU 85 HG3 0.10 -0.22 0.02 -0.04 2.34 2.19 2mcg21 ALA 86 H 0.03 0.39 0.26 -0.55 8.40 8.53 2mcg21 ALA 86 HA -0.08 0.11 0.27 -0.75 4.34 3.88 2mcg21 ALA 86 HB3 -0.68 0.04 -0.31 -0.04 1.41 0.42 2mcg21 ASP 87 H -0.24 0.72 0.22 -0.55 8.40 8.55 2mcg21 ASP 87 HA -0.13 -0.12 0.81 -0.75 4.63 4.44 2mcg21 ASP 87 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 2mcg21 ASP 87 HB3 -0.23 -0.11 0.10 -0.04 2.70 2.42 2mcg21 TYR 88 H -0.12 -0.38 0.30 -0.55 8.29 7.54 2mcg21 TYR 88 HA 0.06 0.59 0.94 -0.75 4.56 5.39 2mcg21 TYR 88 HB2 0.01 -0.09 0.10 -0.04 3.06 3.04 2mcg21 TYR 88 HB3 0.16 0.05 -0.01 -0.04 2.98 3.14 2mcg21 TYR 88 HD2 0.03 -0.05 -0.12 -0.04 7.15 6.97 2mcg21 TYR 88 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.71 2mcg21 TYR 89 H 0.47 0.56 0.25 -0.55 8.29 9.02 2mcg21 TYR 89 HA 0.20 0.66 1.02 -0.75 4.56 5.70 2mcg21 TYR 89 HB2 0.37 -0.18 -0.08 -0.04 3.06 3.14 2mcg21 TYR 89 HB3 0.27 0.09 -0.17 -0.04 2.98 3.13 2mcg21 TYR 89 HD2 0.16 0.12 -0.46 -0.04 7.15 6.93 2mcg21 TYR 89 HE2 0.04 -0.03 -0.15 -0.04 6.85 6.66 2mcg21 CYS 90 H 0.02 0.71 0.29 -0.55 8.50 8.97 2mcg21 CYS 90 HA -0.76 0.32 0.99 -0.75 4.58 4.38 2mcg21 CYS 90 HB2 -0.83 -0.10 0.03 -0.04 2.97 2.02 2mcg21 CYS 90 HB3 -1.67 0.02 0.00 -0.04 2.97 1.28 2mcg21 SER 91 H -0.50 0.50 0.27 -0.55 8.46 8.18 2mcg21 SER 91 HA -0.66 0.24 0.95 -0.75 4.49 4.27 2mcg21 SER 91 HB2 -1.40 0.10 0.07 -0.04 3.95 2.68 2mcg21 SER 91 HB3 -1.44 0.02 -0.21 -0.04 3.93 2.26 2mcg21 SER 92 H -0.07 0.53 0.29 -0.55 8.46 8.67 2mcg21 SER 92 HA 0.13 0.35 1.12 -0.75 4.49 5.33 2mcg21 SER 92 HB2 -0.03 -0.01 -0.03 -0.04 3.95 3.84 2mcg21 SER 92 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 2mcg21 TYR 93 H 0.34 0.46 0.32 -0.55 8.29 8.85 2mcg21 TYR 93 HA -0.91 0.18 0.64 -0.75 4.56 3.72 2mcg21 TYR 93 HB2 -0.21 0.03 0.19 -0.04 3.06 3.03 2mcg21 TYR 93 HB3 -0.31 -0.11 0.10 -0.04 2.98 2.62 2mcg21 TYR 93 HD2 -1.78 0.07 -0.04 -0.04 7.15 5.35 2mcg21 TYR 93 HE2 -0.40 0.04 0.04 -0.04 6.85 6.48 2mcg21 GLU 94 H -1.38 0.59 0.28 -0.55 8.60 7.54 2mcg21 GLU 94 HA -0.19 0.18 0.61 -0.75 4.29 4.14 2mcg21 GLU 94 HB2 -0.12 0.03 0.22 -0.04 2.09 2.19 2mcg21 GLU 94 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.86 2mcg21 GLU 94 HG2 -0.19 -0.11 -0.29 -0.04 2.34 1.71 2mcg21 GLU 94 HG3 -0.33 0.11 -0.39 -0.04 2.34 1.69 2mcg21 GLY 95 H -1.61 -0.05 0.06 -0.55 8.43 6.28 2mcg21 GLY 95 HA2 -0.00 -0.12 0.43 -0.51 4.01 3.80 2mcg21 GLY 95 HA3 -0.02 0.16 0.44 -0.51 4.01 4.09 2mcg21 SER 96 H 0.06 0.02 0.17 -0.55 8.46 8.17 2mcg21 SER 96 HA -0.00 0.00 0.34 -0.75 4.49 4.07 2mcg21 SER 96 HB2 -0.13 0.48 0.41 -0.04 3.95 4.67 2mcg21 SER 96 HB3 -0.06 -0.01 0.15 -0.04 3.93 3.98 2mcg21 ASP 97 H 0.08 0.03 0.14 -0.55 8.40 8.10 2mcg21 ASP 97 HA 0.05 -0.02 0.27 -0.75 4.63 4.18 2mcg21 ASP 97 HB2 -0.01 0.14 0.08 -0.04 2.71 2.88 2mcg21 ASP 97 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 2mcg21 ASN 98 H -0.62 -0.08 -0.47 -0.55 8.53 6.82 2mcg21 ASN 98 HA -0.12 0.03 0.59 -0.75 4.76 4.51 2mcg21 ASN 98 HB2 -0.07 0.14 -0.14 -0.04 2.88 2.78 2mcg21 ASN 98 HB3 -0.18 0.37 -0.58 -0.04 2.79 2.36 2mcg21 ASN 98 HD21 -0.07 -0.04 -0.06 -0.04 7.03 6.82 2mcg21 ASN 98 HD22 -0.10 0.09 -0.04 -0.04 7.74 7.64 2mcg21 PHE 99 H 0.09 0.31 0.18 -0.55 8.34 8.37 2mcg21 PHE 99 HA -0.15 0.17 1.08 -0.75 4.62 4.97 2mcg21 PHE 99 HB2 0.14 -0.03 -0.16 -0.04 3.15 3.06 2mcg21 PHE 99 HB3 0.02 0.15 -0.02 -0.04 3.06 3.16 2mcg21 PHE 99 HD2 0.05 -0.01 -0.52 -0.04 7.28 6.75 2mcg21 PHE 99 HE2 0.08 -0.01 -0.13 -0.04 7.38 7.28 2mcg21 PHE 99 HZ 0.00 -0.02 -0.10 -0.04 7.32 7.16 2mcg21 VAL 100 H 0.14 0.66 0.34 -0.55 8.24 8.84 2mcg21 VAL 100 HA 0.12 0.11 0.63 -0.75 4.13 4.23 2mcg21 VAL 100 HB 0.01 0.06 -0.08 -0.04 2.12 2.07 2mcg21 VAL 100 HG13 -0.00 0.00 0.02 -0.04 0.97 0.95 2mcg21 VAL 100 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 2mcg21 PHE 101 H 0.14 0.15 0.09 -0.55 8.34 8.16 2mcg21 PHE 101 HA 0.03 0.27 0.88 -0.75 4.62 5.05 2mcg21 PHE 101 HB2 -0.02 -0.06 -0.06 -0.04 3.15 2.97 2mcg21 PHE 101 HB3 -0.03 0.00 0.14 -0.04 3.06 3.14 2mcg21 PHE 101 HD2 -0.05 0.00 -0.29 -0.04 7.28 6.90 2mcg21 PHE 101 HE2 -0.25 -0.04 -0.19 -0.04 7.38 6.86 2mcg21 PHE 101 HZ -0.85 -0.06 -0.18 -0.04 7.32 6.19 2mcg21 GLY 102 H -0.10 0.15 0.10 -0.55 8.43 8.03 2mcg21 GLY 102 HA2 0.07 -0.05 0.38 -0.51 4.01 3.90 2mcg21 GLY 102 HA3 0.02 -0.00 0.17 -0.51 4.01 3.69 2mcg21 THR 103 H 0.13 0.05 0.27 -0.55 8.28 8.17 2mcg21 THR 103 HA 0.35 0.02 0.20 -0.75 4.39 4.20 2mcg21 THR 103 HB 0.14 -0.01 0.20 -0.04 4.32 4.61 2mcg21 THR 103 HG23 0.08 0.02 0.08 -0.04 1.22 1.35 2mcg21 GLY 104 H 0.13 -0.04 0.13 -0.55 8.43 8.10 2mcg21 GLY 104 HA2 -1.35 0.06 0.04 -0.51 4.01 2.25 2mcg21 GLY 104 HA3 -0.26 -0.10 0.34 -0.51 4.01 3.48 2mcg21 THR 105 H -0.25 -0.45 0.23 -0.55 8.28 7.27 2mcg21 THR 105 HA 0.04 0.28 -0.07 -0.75 4.39 3.87 2mcg21 THR 105 HB 0.18 -0.09 0.27 -0.04 4.32 4.64 2mcg21 THR 105 HG23 0.07 -0.04 -0.12 -0.04 1.22 1.08 2mcg21 LYS 106 H 0.10 -0.07 0.28 -0.55 8.42 8.17 2mcg21 LYS 106 HA 0.04 0.65 0.66 -0.75 4.32 4.92 2mcg21 LYS 106 HB2 0.01 -0.18 0.01 -0.04 1.87 1.67 2mcg21 LYS 106 HB3 0.04 0.25 0.55 -0.04 1.79 2.59 2mcg21 LYS 106 HG2 0.06 0.16 -0.06 -0.04 1.46 1.57 2mcg21 LYS 106 HG3 0.04 -0.05 -0.04 -0.04 1.46 1.36 2mcg21 LYS 106 HD2 0.04 0.03 0.03 -0.04 1.69 1.76 2mcg21 LYS 106 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 2mcg21 LYS 106 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 2mcg21 LYS 106 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 2mcg21 VAL 107 H 0.20 0.13 0.10 -0.55 8.24 8.11 2mcg21 VAL 107 HA 0.06 -0.10 0.42 -0.75 4.13 3.76 2mcg21 VAL 107 HB 0.04 0.45 0.08 -0.04 2.12 2.64 2mcg21 VAL 107 HG13 0.11 -0.03 -0.11 -0.04 0.97 0.90 2mcg21 VAL 107 HG23 0.15 -0.06 -0.42 -0.04 0.95 0.58 2mcg21 THR 108 H 0.05 0.51 -0.12 -0.55 8.28 8.17 2mcg21 THR 108 HA 0.09 0.02 0.52 -0.75 4.39 4.27 2mcg21 THR 108 HB 0.08 0.08 0.03 -0.04 4.32 4.47 2mcg21 THR 108 HG23 0.11 0.03 0.09 -0.04 1.22 1.41 2mcg21 VAL 109 H 0.08 0.08 0.03 -0.55 8.24 7.88 2mcg21 VAL 109 HA 0.03 0.16 0.30 -0.75 4.13 3.87 2mcg21 VAL 109 HB 0.03 0.02 -0.11 -0.04 2.12 2.02 2mcg21 VAL 109 HG13 0.03 -0.03 -0.36 -0.04 0.97 0.57 2mcg21 VAL 109 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.91 2mcg21 LEU 110 H 0.04 0.30 0.32 -0.55 8.37 8.48 2mcg21 LEU 110 HA 0.10 0.11 0.76 -0.75 4.35 4.56 2mcg21 LEU 110 HB2 0.03 0.08 -0.03 -0.04 1.64 1.69 2mcg21 LEU 110 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 2mcg21 LEU 110 HG 0.06 0.02 0.01 -0.04 1.64 1.68 2mcg21 LEU 110 HD13 0.04 -0.06 -0.45 -0.04 0.93 0.42 2mcg21 LEU 110 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2mcg21 GLY 111 H 0.09 0.08 0.18 -0.55 8.43 8.24 2mcg21 GLY 111 HA2 0.05 0.06 0.33 -0.51 4.01 3.94 2mcg21 GLY 111 HA3 0.04 0.15 0.73 -0.51 4.01 4.42 2mcg21 GLN 112 H 0.20 -0.11 0.11 -0.55 8.47 8.13 2mcg21 GLN 112 HA 0.06 0.14 0.58 -0.75 4.36 4.38 2mcg21 GLN 112 HB2 0.68 -0.05 0.07 -0.04 2.15 2.81 2mcg21 GLN 112 HB3 -0.23 0.16 0.06 -0.04 2.02 1.96 2mcg21 GLN 112 HG2 -0.03 0.03 -0.04 -0.04 2.40 2.33 2mcg21 GLN 112 HG3 0.09 -0.16 -0.29 -0.04 2.39 1.99 2mcg21 GLN 112 HE21 -0.25 0.05 0.08 -0.04 6.97 6.80 2mcg21 GLN 112 HE22 -0.29 -0.01 0.05 -0.04 7.69 7.39 2mcg21 PRO 113 HA 0.09 0.04 0.44 -0.51 4.44 4.50 2mcg21 PRO 113 HB2 0.05 0.08 -0.01 -0.04 2.28 2.36 2mcg21 PRO 113 HB3 0.04 0.03 0.07 -0.04 2.02 2.13 2mcg21 PRO 113 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 2mcg21 PRO 113 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 2mcg21 PRO 113 HD2 -0.02 0.06 0.23 -0.04 3.68 3.90 2mcg21 PRO 113 HD3 0.03 0.27 0.22 -0.04 3.65 4.13 2mcg21 LYS 114 H 0.10 0.11 0.18 -0.55 8.42 8.25 2mcg21 LYS 114 HA 0.25 0.12 0.94 -0.75 4.32 4.88 2mcg21 LYS 114 HB2 0.13 0.14 0.06 -0.04 1.87 2.15 2mcg21 LYS 114 HB3 0.15 -0.02 0.20 -0.04 1.79 2.07 2mcg21 LYS 114 HG2 0.06 -0.05 0.15 -0.04 1.46 1.58 2mcg21 LYS 114 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 2mcg21 LYS 114 HD2 0.05 0.03 -0.04 -0.04 1.69 1.69 2mcg21 LYS 114 HD3 0.06 0.05 0.04 -0.04 1.68 1.79 2mcg21 LYS 114 HE2 -0.09 -0.02 0.05 -0.04 2.99 2.88 2mcg21 LYS 114 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 2mcg21 ALA 115 H 0.21 0.01 0.22 -0.55 8.40 8.30 2mcg21 ALA 115 HA 0.10 0.12 0.68 -0.75 4.34 4.48 2mcg21 ALA 115 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 2mcg21 ASN 116 H 0.09 0.19 0.20 -0.55 8.53 8.46 2mcg21 ASN 116 HA 0.23 0.15 0.50 -0.75 4.76 4.89 2mcg21 ASN 116 HB2 0.08 0.02 0.09 -0.04 2.88 3.03 2mcg21 ASN 116 HB3 0.21 0.04 0.15 -0.04 2.79 3.15 2mcg21 ASN 116 HD21 0.07 -0.01 -0.04 -0.04 7.03 7.00 2mcg21 ASN 116 HD22 0.10 -0.10 -0.19 -0.04 7.74 7.51 2mcg21 PRO 117 HA 0.04 0.16 0.11 -0.51 4.44 4.24 2mcg21 PRO 117 HB2 -0.18 -0.02 -0.39 -0.04 2.28 1.65 2mcg21 PRO 117 HB3 -0.52 0.01 -0.17 -0.04 2.02 1.30 2mcg21 PRO 117 HG2 -0.10 0.02 -0.08 -0.04 2.03 1.83 2mcg21 PRO 117 HG3 -0.24 0.05 -0.14 -0.04 2.03 1.66 2mcg21 PRO 117 HD2 -0.05 0.14 0.12 -0.04 3.68 3.85 2mcg21 PRO 117 HD3 -0.70 0.12 -0.05 -0.04 3.65 2.98 2mcg21 THR 118 H 0.03 0.57 0.16 -0.55 8.28 8.49 2mcg21 THR 118 HA -0.01 0.10 0.65 -0.75 4.39 4.38 2mcg21 THR 118 HB 0.04 0.06 0.22 -0.04 4.32 4.59 2mcg21 THR 118 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2mcg21 VAL 119 H -0.05 0.20 -0.13 -0.55 8.24 7.70 2mcg21 VAL 119 HA -0.05 0.17 0.50 -0.75 4.13 4.00 2mcg21 VAL 119 HB -0.11 -0.00 -0.09 -0.04 2.12 1.88 2mcg21 VAL 119 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.76 2mcg21 VAL 119 HG23 -0.10 -0.01 -0.15 -0.04 0.95 0.65 2mcg21 THR 120 H -0.01 0.30 0.08 -0.55 8.28 8.11 2mcg21 THR 120 HA -0.12 0.08 0.50 -0.75 4.39 4.10 2mcg21 THR 120 HB 0.07 -0.02 0.18 -0.04 4.32 4.51 2mcg21 THR 120 HG23 -0.53 -0.02 -0.09 -0.04 1.22 0.54 2mcg21 LEU 121 H -0.12 0.10 0.06 -0.55 8.37 7.86 2mcg21 LEU 121 HA 0.09 0.22 0.84 -0.75 4.35 4.75 2mcg21 LEU 121 HB2 -0.07 -0.07 0.04 -0.04 1.64 1.51 2mcg21 LEU 121 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 2mcg21 LEU 121 HG -0.11 -0.04 0.01 -0.04 1.64 1.46 2mcg21 LEU 121 HD13 0.12 -0.00 -0.26 -0.04 0.93 0.74 2mcg21 LEU 121 HD23 0.29 -0.01 -0.09 -0.04 0.89 1.04 2mcg21 PHE 122 H 0.24 0.51 0.30 -0.55 8.34 8.84 2mcg21 PHE 122 HA 0.03 0.18 0.86 -0.75 4.62 4.93 2mcg21 PHE 122 HB2 0.02 -0.16 0.11 -0.04 3.15 3.09 2mcg21 PHE 122 HB3 -0.01 0.12 -0.09 -0.04 3.06 3.04 2mcg21 PHE 122 HD2 0.02 -0.01 -0.18 -0.04 7.28 7.08 2mcg21 PHE 122 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.29 2mcg21 PHE 122 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2mcg21 PRO 123 HA -0.23 0.09 0.37 -0.51 4.44 4.16 2mcg21 PRO 123 HB2 0.04 0.10 -0.06 -0.04 2.28 2.32 2mcg21 PRO 123 HB3 0.16 0.02 0.02 -0.04 2.02 2.18 2mcg21 PRO 123 HG2 0.09 0.00 -0.06 -0.04 2.03 2.03 2mcg21 PRO 123 HG3 0.10 0.06 0.02 -0.04 2.03 2.17 2mcg21 PRO 123 HD2 0.16 0.07 0.07 -0.04 3.68 3.94 2mcg21 PRO 123 HD3 0.03 0.19 0.17 -0.04 3.65 4.00 2mcg21 PRO 124 HA -0.18 0.06 0.58 -0.51 4.44 4.40 2mcg21 PRO 124 HB2 -0.30 -0.06 0.06 -0.04 2.28 1.94 2mcg21 PRO 124 HB3 -0.39 0.16 0.14 -0.04 2.02 1.89 2mcg21 PRO 124 HG2 -1.06 0.03 0.02 -0.04 2.03 0.97 2mcg21 PRO 124 HG3 -1.35 0.08 -0.04 -0.04 2.03 0.68 2mcg21 PRO 124 HD2 -0.65 0.08 0.14 -0.04 3.68 3.21 2mcg21 PRO 124 HD3 -1.24 0.14 0.17 -0.04 3.65 2.68 2mcg21 SER 125 H -0.09 0.15 0.22 -0.55 8.46 8.18 2mcg21 SER 125 HA -0.00 0.03 0.57 -0.75 4.49 4.34 2mcg21 SER 125 HB2 -0.03 0.16 0.13 -0.04 3.95 4.16 2mcg21 SER 125 HB3 -0.07 0.03 0.24 -0.04 3.93 4.09 2mcg21 SER 126 H 0.02 0.25 0.23 -0.55 8.46 8.41 2mcg21 SER 126 HA 0.04 0.09 0.45 -0.75 4.49 4.32 2mcg21 SER 126 HB2 0.02 -0.03 0.20 -0.04 3.95 4.10 2mcg21 SER 126 HB3 0.03 0.11 0.09 -0.04 3.93 4.11 2mcg21 GLU 127 H 0.00 0.12 -0.13 -0.55 8.60 8.04 2mcg21 GLU 127 HA -0.00 0.08 0.33 -0.75 4.29 3.95 2mcg21 GLU 127 HB2 -0.02 -0.14 -0.02 -0.04 2.09 1.87 2mcg21 GLU 127 HB3 -0.02 0.09 -0.16 -0.04 1.99 1.85 2mcg21 GLU 127 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 2mcg21 GLU 127 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 2mcg21 GLU 128 H -0.03 0.10 -0.29 -0.55 8.60 7.84 2mcg21 GLU 128 HA -0.04 0.06 0.31 -0.75 4.29 3.87 2mcg21 GLU 128 HB2 -0.06 -0.01 0.16 -0.04 2.09 2.14 2mcg21 GLU 128 HB3 -0.07 0.01 0.23 -0.04 1.99 2.11 2mcg21 GLU 128 HG2 -0.08 -0.08 -0.01 -0.04 2.34 2.13 2mcg21 GLU 128 HG3 -0.06 0.10 0.08 -0.04 2.34 2.42 2mcg21 LEU 129 H -0.01 0.69 -0.05 -0.55 8.37 8.45 2mcg21 LEU 129 HA 0.01 -0.06 0.32 -0.75 4.35 3.87 2mcg21 LEU 129 HB2 0.04 0.24 0.20 -0.04 1.64 2.08 2mcg21 LEU 129 HB3 0.07 -0.00 0.00 -0.04 1.64 1.67 2mcg21 LEU 129 HG -0.03 -0.15 -0.13 -0.04 1.64 1.29 2mcg21 LEU 129 HD13 0.05 0.07 -0.52 -0.04 0.93 0.49 2mcg21 LEU 129 HD23 0.20 0.01 -0.05 -0.04 0.89 1.01 2mcg21 GLN 130 H 0.01 0.64 -0.01 -0.55 8.47 8.57 2mcg21 GLN 130 HA 0.02 0.00 0.30 -0.75 4.36 3.92 2mcg21 GLN 130 HB2 0.01 -0.05 0.01 -0.04 2.15 2.08 2mcg21 GLN 130 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2mcg21 GLN 130 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 2mcg21 GLN 130 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.31 2mcg21 GLN 130 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2mcg21 GLN 130 HE22 0.02 -0.05 -0.09 -0.04 7.69 7.53 2mcg21 ALA 131 H -0.00 0.12 -1.36 -0.55 8.40 6.61 2mcg21 ALA 131 HA -0.00 0.05 0.71 -0.75 4.34 4.35 2mcg21 ALA 131 HB3 -0.01 0.06 0.14 -0.04 1.41 1.55 2mcg21 ASN 132 H 0.01 0.94 0.20 -0.55 8.53 9.13 2mcg21 ASN 132 HA 0.02 -0.03 0.40 -0.75 4.76 4.40 2mcg21 ASN 132 HB2 0.00 0.09 -0.40 -0.04 2.88 2.53 2mcg21 ASN 132 HB3 0.00 -0.03 0.38 -0.04 2.79 3.10 2mcg21 ASN 132 HD21 0.02 -0.06 0.09 -0.04 7.03 7.03 2mcg21 ASN 132 HD22 0.01 -0.00 0.19 -0.04 7.74 7.90 2mcg21 LYS 133 H -0.01 0.15 -0.12 -0.55 8.42 7.89 2mcg21 LYS 133 HA -0.02 0.19 0.65 -0.75 4.32 4.38 2mcg21 LYS 133 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.83 2mcg21 LYS 133 HB3 -0.06 -0.15 0.06 -0.04 1.79 1.61 2mcg21 LYS 133 HG2 -0.02 0.12 -0.40 -0.04 1.46 1.12 2mcg21 LYS 133 HG3 -0.03 -0.03 -0.07 -0.04 1.46 1.28 2mcg21 LYS 133 HD2 -0.02 0.09 -0.06 -0.04 1.69 1.65 2mcg21 LYS 133 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 2mcg21 LYS 133 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 2mcg21 LYS 133 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2mcg21 ALA 134 H -0.09 -0.04 -0.06 -0.55 8.40 7.67 2mcg21 ALA 134 HA -0.21 -0.12 0.25 -0.75 4.34 3.51 2mcg21 ALA 134 HB3 -0.17 0.21 0.03 -0.04 1.41 1.43 2mcg21 THR 135 H -0.18 0.07 0.21 -0.55 8.28 7.82 2mcg21 THR 135 HA -0.16 0.27 0.89 -0.75 4.39 4.63 2mcg21 THR 135 HB -0.11 -0.02 -0.02 -0.04 4.32 4.13 2mcg21 THR 135 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 2mcg21 LEU 136 H -0.24 0.73 0.28 -0.55 8.37 8.60 2mcg21 LEU 136 HA -0.10 0.27 0.95 -0.75 4.35 4.72 2mcg21 LEU 136 HB2 -0.17 -0.04 0.09 -0.04 1.64 1.48 2mcg21 LEU 136 HB3 0.22 0.07 -0.04 -0.04 1.64 1.85 2mcg21 LEU 136 HG -0.38 0.02 -0.06 -0.04 1.64 1.17 2mcg21 LEU 136 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.85 2mcg21 LEU 136 HD23 -0.65 -0.05 -0.23 -0.04 0.89 -0.09 2mcg21 VAL 137 H 0.16 0.51 0.24 -0.55 8.24 8.60 2mcg21 VAL 137 HA 0.34 0.31 0.90 -0.75 4.13 4.93 2mcg21 VAL 137 HB 0.03 -0.07 -0.14 -0.04 2.12 1.90 2mcg21 VAL 137 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.85 2mcg21 VAL 137 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.88 2mcg21 CYS 138 H 0.39 0.52 0.25 -0.55 8.50 9.11 2mcg21 CYS 138 HA 0.16 0.16 0.79 -0.75 4.58 4.93 2mcg21 CYS 138 HB2 -0.39 0.00 -0.11 -0.04 2.97 2.44 2mcg21 CYS 138 HB3 -0.01 -0.02 0.16 -0.04 2.97 3.06 2mcg21 LEU 139 H 0.26 0.76 0.25 -0.55 8.37 9.09 2mcg21 LEU 139 HA 0.13 0.01 0.73 -0.75 4.35 4.47 2mcg21 LEU 139 HB2 0.32 0.00 0.11 -0.04 1.64 2.03 2mcg21 LEU 139 HB3 0.18 0.05 0.04 -0.04 1.64 1.86 2mcg21 LEU 139 HG 0.09 -0.05 -0.04 -0.04 1.64 1.60 2mcg21 LEU 139 HD13 0.13 0.00 -0.12 -0.04 0.93 0.90 2mcg21 LEU 139 HD23 0.09 0.00 -0.15 -0.04 0.89 0.79 2mcg21 ILE 140 H 0.06 0.67 0.38 -0.55 8.25 8.81 2mcg21 ILE 140 HA -0.05 0.10 0.57 -0.75 4.18 4.06 2mcg21 ILE 140 HB -0.08 0.04 0.01 -0.04 1.89 1.82 2mcg21 ILE 140 HG12 -0.11 -0.02 -0.31 -0.04 1.49 1.01 2mcg21 ILE 140 HG13 -0.01 -0.00 -0.17 -0.04 1.21 0.99 2mcg21 ILE 140 HG23 -0.50 -0.02 -0.26 -0.04 0.93 0.12 2mcg21 ILE 140 HD13 -0.07 -0.01 -0.25 -0.04 0.88 0.50 2mcg21 SER 141 H 0.05 0.20 0.04 -0.55 8.46 8.20 2mcg21 SER 141 HA 0.30 0.27 1.01 -0.75 4.49 5.32 2mcg21 SER 141 HB2 0.10 -0.01 -0.07 -0.04 3.95 3.94 2mcg21 SER 141 HB3 0.10 -0.01 -0.31 -0.04 3.93 3.67 2mcg21 ASP 142 H 0.17 0.29 0.04 -0.55 8.40 8.35 2mcg21 ASP 142 HA 0.06 -0.03 0.25 -0.75 4.63 4.15 2mcg21 ASP 142 HB2 0.09 -0.16 -1.49 -0.04 2.71 1.11 2mcg21 ASP 142 HB3 0.09 0.16 0.44 -0.04 2.70 3.36 2mcg21 PHE 143 H 0.10 0.22 0.06 -0.55 8.34 8.17 2mcg21 PHE 143 HA -0.01 0.09 0.36 -0.75 4.62 4.30 2mcg21 PHE 143 HB2 -0.54 0.10 -0.19 -0.04 3.15 2.47 2mcg21 PHE 143 HB3 -0.20 -0.04 -0.50 -0.04 3.06 2.28 2mcg21 PHE 143 HD2 -0.28 0.01 -0.27 -0.04 7.28 6.70 2mcg21 PHE 143 HE2 -0.03 -0.07 -0.38 -0.04 7.38 6.86 2mcg21 PHE 143 HZ 0.03 0.03 -0.27 -0.04 7.32 7.07 2mcg21 TYR 144 H 0.24 0.16 0.07 -0.55 8.29 8.21 2mcg21 TYR 144 HA -0.07 0.19 0.75 -0.75 4.56 4.67 2mcg21 TYR 144 HB2 0.03 0.09 0.17 -0.04 3.06 3.31 2mcg21 TYR 144 HB3 0.06 -0.03 0.27 -0.04 2.98 3.25 2mcg21 TYR 144 HD2 -0.04 0.05 -0.55 -0.04 7.15 6.57 2mcg21 TYR 144 HE2 0.08 -0.11 -0.04 -0.04 6.85 6.74 2mcg21 PRO 145 HA -0.37 0.00 0.47 -0.51 4.44 4.04 2mcg21 PRO 145 HB2 -0.09 0.03 0.12 -0.04 2.28 2.29 2mcg21 PRO 145 HB3 -0.31 0.05 0.14 -0.04 2.02 1.87 2mcg21 PRO 145 HG2 -0.10 0.07 0.12 -0.04 2.03 2.08 2mcg21 PRO 145 HG3 -0.28 0.07 0.12 -0.04 2.03 1.89 2mcg21 PRO 145 HD2 0.49 0.14 0.13 -0.04 3.68 4.39 2mcg21 PRO 145 HD3 0.30 0.04 0.29 -0.04 3.65 4.24 2mcg21 GLY 146 H -0.43 0.10 0.18 -0.55 8.43 7.73 2mcg21 GLY 146 HA2 -0.43 0.10 0.43 -0.51 4.01 3.60 2mcg21 GLY 146 HA3 -1.11 0.01 0.35 -0.51 4.01 2.74 2mcg21 ALA 147 H 0.14 0.19 -0.89 -0.55 8.40 7.29 2mcg21 ALA 147 HA 0.10 0.16 0.73 -0.75 4.34 4.57 2mcg21 ALA 147 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 2mcg21 VAL 148 H 0.16 0.12 -0.23 -0.55 8.24 7.74 2mcg21 VAL 148 HA -0.00 0.09 0.50 -0.75 4.13 3.97 2mcg21 VAL 148 HB -0.53 0.01 -0.08 -0.04 2.12 1.47 2mcg21 VAL 148 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 2mcg21 VAL 148 HG23 -0.23 -0.10 -0.10 -0.04 0.95 0.47 2mcg21 THR 149 H -0.07 0.11 -0.03 -0.55 8.28 7.74 2mcg21 THR 149 HA 0.00 -0.00 0.27 -0.75 4.39 3.90 2mcg21 THR 149 HB 0.00 -0.05 0.08 -0.04 4.32 4.30 2mcg21 THR 149 HG23 0.02 0.16 0.19 -0.04 1.22 1.55 2mcg21 VAL 150 H 0.00 0.21 0.17 -0.55 8.24 8.08 2mcg21 VAL 150 HA -0.08 0.27 1.03 -0.75 4.13 4.59 2mcg21 VAL 150 HB 0.01 -0.00 -0.00 -0.04 2.12 2.09 2mcg21 VAL 150 HG13 -0.10 0.01 -0.27 -0.04 0.97 0.57 2mcg21 VAL 150 HG23 -0.10 -0.05 -0.31 -0.04 0.95 0.46 2mcg21 ALA 151 H -0.17 0.74 0.39 -0.55 8.40 8.82 2mcg21 ALA 151 HA 0.12 0.04 0.78 -0.75 4.34 4.52 2mcg21 ALA 151 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 2mcg21 TRP 152 H 0.39 0.17 0.25 -0.55 7.97 8.23 2mcg21 TRP 152 HA 0.03 0.26 0.91 -0.75 4.62 5.06 2mcg21 TRP 152 HB2 0.03 -0.01 0.06 -0.04 3.23 3.28 2mcg21 TRP 152 HB3 0.09 -0.00 0.09 -0.04 3.23 3.37 2mcg21 TRP 152 HD1 -0.00 -0.05 -0.19 -0.04 7.22 6.93 2mcg21 TRP 152 HE1 -0.01 0.05 -0.23 -0.04 10.20 9.97 2mcg21 TRP 152 HE3 0.14 -0.00 -0.17 -0.04 7.59 7.52 2mcg21 TRP 152 HZ2 0.04 -0.07 -0.80 -0.04 7.44 6.57 2mcg21 TRP 152 HZ3 0.05 -0.03 -0.25 -0.04 7.13 6.85 2mcg21 TRP 152 HH2 0.06 -0.09 -0.58 -0.04 7.19 6.54 2mcg21 LYS 153 H 0.22 0.45 0.28 -0.55 8.42 8.81 2mcg21 LYS 153 HA 0.02 0.15 0.53 -0.75 4.32 4.26 2mcg21 LYS 153 HB2 -0.00 -0.18 0.04 -0.04 1.87 1.68 2mcg21 LYS 153 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 2mcg21 LYS 153 HG2 0.02 0.17 -1.39 -0.04 1.46 0.22 2mcg21 LYS 153 HG3 -0.03 -0.05 -0.32 -0.04 1.46 1.02 2mcg21 LYS 153 HD2 -0.01 -0.01 -0.21 -0.04 1.69 1.42 2mcg21 LYS 153 HD3 -0.00 0.04 -0.13 -0.04 1.68 1.54 2mcg21 LYS 153 HE2 -0.03 -0.04 -0.19 -0.04 2.99 2.68 2mcg21 LYS 153 HE3 -0.02 -0.03 -0.17 -0.04 2.99 2.73 2mcg21 ALA 154 H -0.12 0.70 0.26 -0.55 8.40 8.70 2mcg21 ALA 154 HA -0.80 0.21 0.96 -0.75 4.34 3.95 2mcg21 ALA 154 HB3 -0.67 0.02 0.08 -0.04 1.41 0.80 2mcg21 ASP 155 H -0.19 0.58 0.26 -0.55 8.40 8.50 2mcg21 ASP 155 HA -0.02 -0.01 0.23 -0.75 4.63 4.07 2mcg21 ASP 155 HB2 0.03 0.00 -0.31 -0.04 2.71 2.39 2mcg21 ASP 155 HB3 0.02 0.07 0.23 -0.04 2.70 2.98 2mcg21 GLY 156 H -0.04 -0.06 -0.44 -0.55 8.43 7.35 2mcg21 GLY 156 HA2 -0.02 -0.07 0.21 -0.51 4.01 3.62 2mcg21 GLY 156 HA3 -0.01 0.07 0.63 -0.51 4.01 4.19 2mcg21 SER 157 H -0.03 0.58 0.27 -0.55 8.46 8.73 2mcg21 SER 157 HA -0.00 0.07 0.67 -0.75 4.49 4.47 2mcg21 SER 157 HB2 -0.00 0.08 -0.39 -0.04 3.95 3.60 2mcg21 SER 157 HB3 -0.00 0.01 -0.11 -0.04 3.93 3.78 2mcg21 PRO 158 HA 0.02 0.18 0.26 -0.51 4.44 4.40 2mcg21 PRO 158 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.17 2mcg21 PRO 158 HB3 0.03 0.09 0.09 -0.04 2.02 2.18 2mcg21 PRO 158 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 2mcg21 PRO 158 HG3 0.01 0.06 0.05 -0.04 2.03 2.12 2mcg21 PRO 158 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 2mcg21 PRO 158 HD3 0.00 0.16 0.26 -0.04 3.65 4.03 2mcg21 VAL 159 H 0.07 0.42 0.06 -0.55 8.24 8.23 2mcg21 VAL 159 HA 0.02 0.07 0.60 -0.75 4.13 4.07 2mcg21 VAL 159 HB 0.02 0.06 0.10 -0.04 2.12 2.25 2mcg21 VAL 159 HG13 -0.03 0.08 -0.41 -0.04 0.97 0.57 2mcg21 VAL 159 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.90 2mcg21 LYS 160 H 0.02 0.20 0.05 -0.55 8.42 8.13 2mcg21 LYS 160 HA 0.03 0.23 0.83 -0.75 4.32 4.65 2mcg21 LYS 160 HB2 0.02 0.00 0.04 -0.04 1.87 1.88 2mcg21 LYS 160 HB3 0.01 0.01 0.22 -0.04 1.79 1.99 2mcg21 LYS 160 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 2mcg21 LYS 160 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 2mcg21 LYS 160 HD2 0.05 0.28 -0.59 -0.04 1.69 1.39 2mcg21 LYS 160 HD3 0.03 -0.06 -0.28 -0.04 1.68 1.32 2mcg21 LYS 160 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2mcg21 LYS 160 HE3 0.04 0.02 0.03 -0.04 2.99 3.03 2mcg21 ALA 161 H -0.02 0.20 -0.15 -0.55 8.40 7.88 2mcg21 ALA 161 HA -0.04 0.06 0.77 -0.75 4.34 4.38 2mcg21 ALA 161 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 2mcg21 GLY 162 H -0.08 0.10 0.19 -0.55 8.43 8.09 2mcg21 GLY 162 HA2 -0.11 0.02 0.38 -0.51 4.01 3.78 2mcg21 GLY 162 HA3 -0.12 0.21 0.59 -0.51 4.01 4.19 2mcg21 VAL 163 H -0.17 -0.01 0.05 -0.55 8.24 7.57 2mcg21 VAL 163 HA -0.48 0.49 0.88 -0.75 4.13 4.25 2mcg21 VAL 163 HB -0.47 0.06 -0.26 -0.04 2.12 1.40 2mcg21 VAL 163 HG13 -0.08 -0.05 -0.33 -0.04 0.97 0.48 2mcg21 VAL 163 HG23 -0.15 0.01 -0.02 -0.04 0.95 0.74 2mcg21 GLU 164 H -0.50 -0.01 -0.01 -0.55 8.60 7.53 2mcg21 GLU 164 HA -0.18 -0.04 0.13 -0.75 4.29 3.46 2mcg21 GLU 164 HB2 -1.38 0.01 0.09 -0.04 2.09 0.76 2mcg21 GLU 164 HB3 -0.14 0.02 0.06 -0.04 1.99 1.88 2mcg21 GLU 164 HG2 -0.39 -0.04 0.04 -0.04 2.34 1.91 2mcg21 GLU 164 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 2mcg21 THR 165 H -0.02 0.13 0.10 -0.55 8.28 7.93 2mcg21 THR 165 HA 0.10 0.09 0.78 -0.75 4.39 4.61 2mcg21 THR 165 HB 0.07 -0.04 0.21 -0.04 4.32 4.52 2mcg21 THR 165 HG23 0.10 0.05 -0.05 -0.04 1.22 1.28 2mcg21 THR 166 H 0.13 0.15 0.13 -0.55 8.28 8.15 2mcg21 THR 166 HA 0.08 0.00 0.34 -0.75 4.39 4.06 2mcg21 THR 166 HB 0.09 0.02 0.17 -0.04 4.32 4.57 2mcg21 THR 166 HG23 0.11 -0.01 0.06 -0.04 1.22 1.35 2mcg21 LYS 167 H 0.09 0.16 0.22 -0.55 8.42 8.33 2mcg21 LYS 167 HA 0.11 0.22 0.94 -0.75 4.32 4.83 2mcg21 LYS 167 HB2 0.09 0.03 0.07 -0.04 1.87 2.02 2mcg21 LYS 167 HB3 0.07 -0.08 -0.02 -0.04 1.79 1.73 2mcg21 LYS 167 HG2 0.08 -0.12 0.16 -0.04 1.46 1.54 2mcg21 LYS 167 HG3 0.10 0.30 -0.23 -0.04 1.46 1.59 2mcg21 LYS 167 HD2 0.06 -0.06 0.02 -0.04 1.69 1.67 2mcg21 LYS 167 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 2mcg21 LYS 167 HE2 0.07 0.08 -0.00 -0.04 2.99 3.10 2mcg21 LYS 167 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2mcg21 PRO 168 HA 0.30 0.43 0.40 -0.51 4.44 5.06 2mcg21 PRO 168 HB2 0.34 0.02 0.16 -0.04 2.28 2.76 2mcg21 PRO 168 HB3 0.38 -0.05 0.09 -0.04 2.02 2.39 2mcg21 PRO 168 HG2 0.19 0.49 0.17 -0.04 2.03 2.83 2mcg21 PRO 168 HG3 0.29 -0.09 0.01 -0.04 2.03 2.19 2mcg21 PRO 168 HD2 0.14 0.10 0.21 -0.04 3.68 4.09 2mcg21 PRO 168 HD3 0.13 0.13 0.30 -0.04 3.65 4.17 2mcg21 SER 169 H 0.24 0.17 0.28 -0.55 8.46 8.60 2mcg21 SER 169 HA -0.06 0.08 0.72 -0.75 4.49 4.48 2mcg21 SER 169 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 2mcg21 SER 169 HB3 0.05 -0.11 -0.01 -0.04 3.93 3.82 2mcg21 LYS 170 H -0.34 0.11 0.14 -0.55 8.42 7.78 2mcg21 LYS 170 HA -0.65 0.11 0.19 -0.75 4.32 3.21 2mcg21 LYS 170 HB2 -0.30 0.03 0.12 -0.04 1.87 1.68 2mcg21 LYS 170 HB3 -0.26 -0.01 0.00 -0.04 1.79 1.48 2mcg21 LYS 170 HG2 -0.47 -0.00 -0.11 -0.04 1.46 0.83 2mcg21 LYS 170 HG3 -0.83 -0.03 -0.05 -0.04 1.46 0.51 2mcg21 LYS 170 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 2mcg21 LYS 170 HD3 -0.12 0.06 0.01 -0.04 1.68 1.59 2mcg21 LYS 170 HE2 -0.08 0.14 0.07 -0.04 2.99 3.08 2mcg21 LYS 170 HE3 -0.20 -0.07 0.03 -0.04 2.99 2.71 2mcg21 GLN 171 H -0.18 0.12 0.06 -0.55 8.47 7.92 2mcg21 GLN 171 HA -0.08 0.15 0.72 -0.75 4.36 4.39 2mcg21 GLN 171 HB2 -0.04 0.07 -0.14 -0.04 2.15 1.99 2mcg21 GLN 171 HB3 -0.07 0.54 0.10 -0.04 2.02 2.55 2mcg21 GLN 171 HG2 -0.03 -0.15 0.05 -0.04 2.40 2.23 2mcg21 GLN 171 HG3 -0.02 0.00 0.15 -0.04 2.39 2.48 2mcg21 GLN 171 HE21 0.08 -0.21 -0.11 -0.04 6.97 6.69 2mcg21 GLN 171 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.54 2mcg21 SER 172 H -0.13 0.22 -0.00 -0.55 8.46 8.00 2mcg21 SER 172 HA -0.10 0.02 0.43 -0.75 4.49 4.09 2mcg21 SER 172 HB2 -0.05 -0.05 0.03 -0.04 3.95 3.85 2mcg21 SER 172 HB3 -0.04 0.56 0.57 -0.04 3.93 4.98 2mcg21 ASN 173 H -0.06 0.36 -0.65 -0.55 8.53 7.63 2mcg21 ASN 173 HA -0.05 0.13 0.50 -0.75 4.76 4.58 2mcg21 ASN 173 HB2 -0.04 -0.04 0.12 -0.04 2.88 2.88 2mcg21 ASN 173 HB3 -0.03 0.05 0.06 -0.04 2.79 2.84 2mcg21 ASN 173 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 2mcg21 ASN 173 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72 2mcg21 ASN 174 H -0.08 0.14 0.02 -0.55 8.53 8.07 2mcg21 ASN 174 HA -0.13 0.15 0.23 -0.75 4.76 4.25 2mcg21 ASN 174 HB2 -0.21 -0.01 0.22 -0.04 2.88 2.84 2mcg21 ASN 174 HB3 -0.12 0.06 0.20 -0.04 2.79 2.88 2mcg21 ASN 174 HD21 -0.04 -0.23 -0.35 -0.04 7.03 6.36 2mcg21 ASN 174 HD22 -0.10 0.22 0.05 -0.04 7.74 7.87 2mcg21 LYS 175 H -0.07 0.06 0.03 -0.55 8.42 7.88 2mcg21 LYS 175 HA 0.01 0.49 0.71 -0.75 4.32 4.77 2mcg21 LYS 175 HB2 -0.01 -0.08 -0.00 -0.04 1.87 1.74 2mcg21 LYS 175 HB3 -0.02 -0.01 -0.19 -0.04 1.79 1.53 2mcg21 LYS 175 HG2 -0.07 0.17 -0.75 -0.04 1.46 0.77 2mcg21 LYS 175 HG3 -0.04 -0.18 -0.16 -0.04 1.46 1.04 2mcg21 LYS 175 HD2 0.02 0.00 -0.16 -0.04 1.69 1.51 2mcg21 LYS 175 HD3 0.03 0.03 -0.59 -0.04 1.68 1.11 2mcg21 LYS 175 HE2 0.03 0.06 -0.16 -0.04 2.99 2.88 2mcg21 LYS 175 HE3 -0.01 0.06 -0.22 -0.04 2.99 2.78 2mcg21 TYR 176 H -0.34 0.51 0.33 -0.55 8.29 8.24 2mcg21 TYR 176 HA -0.13 0.45 0.88 -0.75 4.56 5.01 2mcg21 TYR 176 HB2 -1.09 -0.00 -0.01 -0.04 3.06 1.92 2mcg21 TYR 176 HB3 -0.17 -0.19 0.08 -0.04 2.98 2.66 2mcg21 TYR 176 HD2 -0.12 -0.09 -0.16 -0.04 7.15 6.74 2mcg21 TYR 176 HE2 0.07 0.03 -0.10 -0.04 6.85 6.80 2mcg21 ALA 177 H 0.13 0.42 0.30 -0.55 8.40 8.70 2mcg21 ALA 177 HA 0.35 0.34 0.95 -0.75 4.34 5.23 2mcg21 ALA 177 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 2mcg21 ALA 178 H 0.16 0.48 0.14 -0.55 8.40 8.63 2mcg21 ALA 178 HA 0.14 -0.00 0.13 -0.75 4.34 3.85 2mcg21 ALA 178 HB3 0.15 0.07 -0.08 -0.04 1.41 1.52 2mcg21 SER 179 H 0.12 0.10 0.11 -0.55 8.46 8.24 2mcg21 SER 179 HA 0.12 0.19 0.86 -0.75 4.49 4.91 2mcg21 SER 179 HB2 0.13 0.04 0.00 -0.04 3.95 4.08 2mcg21 SER 179 HB3 0.08 0.00 0.05 -0.04 3.93 4.03 2mcg21 SER 180 H 0.24 0.76 0.32 -0.55 8.46 9.22 2mcg21 SER 180 HA 0.27 0.19 1.00 -0.75 4.49 5.19 2mcg21 SER 180 HB2 0.18 -0.03 -0.00 -0.04 3.95 4.05 2mcg21 SER 180 HB3 0.46 -0.07 0.01 -0.04 3.93 4.29 2mcg21 TYR 181 H 0.04 0.97 0.29 -0.55 8.29 9.03 2mcg21 TYR 181 HA -0.08 0.30 0.98 -0.75 4.56 5.01 2mcg21 TYR 181 HB2 -0.07 -0.01 -0.01 -0.04 3.06 2.93 2mcg21 TYR 181 HB3 0.03 -0.10 -0.34 -0.04 2.98 2.53 2mcg21 TYR 181 HD2 -0.06 -0.01 -0.20 -0.04 7.15 6.84 2mcg21 TYR 181 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.66 2mcg21 LEU 182 H -0.49 0.69 0.33 -0.55 8.37 8.35 2mcg21 LEU 182 HA -0.58 0.39 1.00 -0.75 4.35 4.41 2mcg21 LEU 182 HB2 -2.35 -0.01 -0.14 -0.04 1.64 -0.90 2mcg21 LEU 182 HB3 -0.85 -0.10 0.06 -0.04 1.64 0.72 2mcg21 LEU 182 HG -0.65 0.01 -0.15 -0.04 1.64 0.81 2mcg21 LEU 182 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2mcg21 LEU 182 HD23 -0.21 0.01 -0.24 -0.04 0.89 0.40 2mcg21 SER 183 H -0.23 0.67 0.31 -0.55 8.46 8.66 2mcg21 SER 183 HA -0.13 0.07 0.59 -0.75 4.49 4.26 2mcg21 SER 183 HB2 -0.05 0.04 -0.05 -0.04 3.95 3.85 2mcg21 SER 183 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2mcg21 LEU 184 H -0.14 0.74 0.40 -0.55 8.37 8.83 2mcg21 LEU 184 HA -0.03 0.14 1.01 -0.75 4.35 4.72 2mcg21 LEU 184 HB2 -0.01 0.08 0.00 -0.04 1.64 1.67 2mcg21 LEU 184 HB3 0.02 -0.06 0.13 -0.04 1.64 1.69 2mcg21 LEU 184 HG -0.23 0.01 -0.33 -0.04 1.64 1.05 2mcg21 LEU 184 HD13 -0.42 -0.01 -0.16 -0.04 0.93 0.30 2mcg21 LEU 184 HD23 0.06 0.02 -0.15 -0.04 0.89 0.78 2mcg21 THR 185 H 0.04 0.06 0.21 -0.55 8.28 8.04 2mcg21 THR 185 HA 0.02 0.35 0.69 -0.75 4.39 4.70 2mcg21 THR 185 HB 0.04 0.06 0.13 -0.04 4.32 4.51 2mcg21 THR 185 HG23 0.03 0.03 0.06 -0.04 1.22 1.30 2mcg21 PRO 186 HA 0.26 0.06 0.35 -0.51 4.44 4.61 2mcg21 PRO 186 HB2 0.11 0.03 0.02 -0.04 2.28 2.40 2mcg21 PRO 186 HB3 0.13 0.01 0.07 -0.04 2.02 2.19 2mcg21 PRO 186 HG2 0.06 -0.03 0.12 -0.04 2.03 2.13 2mcg21 PRO 186 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 2mcg21 PRO 186 HD2 0.03 0.07 0.28 -0.04 3.68 4.03 2mcg21 PRO 186 HD3 0.03 0.95 0.17 -0.04 3.65 4.76 2mcg21 GLU 187 H 0.09 0.00 -0.30 -0.55 8.60 7.85 2mcg21 GLU 187 HA 0.06 0.10 0.33 -0.75 4.29 4.03 2mcg21 GLU 187 HB2 0.06 0.02 0.01 -0.04 2.09 2.14 2mcg21 GLU 187 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 2mcg21 GLU 187 HG2 0.05 0.03 0.04 -0.04 2.34 2.42 2mcg21 GLU 187 HG3 0.06 0.00 0.07 -0.04 2.34 2.43 2mcg21 GLN 188 H 0.14 0.25 -0.30 -0.55 8.47 8.01 2mcg21 GLN 188 HA 0.20 0.05 0.43 -0.75 4.36 4.28 2mcg21 GLN 188 HB2 0.16 0.01 0.06 -0.04 2.15 2.33 2mcg21 GLN 188 HB3 0.13 -0.07 0.19 -0.04 2.02 2.23 2mcg21 GLN 188 HG2 0.23 0.06 -0.06 -0.04 2.40 2.59 2mcg21 GLN 188 HG3 0.33 0.01 0.03 -0.04 2.39 2.71 2mcg21 GLN 188 HE21 0.05 0.03 0.06 -0.04 6.97 7.08 2mcg21 GLN 188 HE22 0.12 0.01 0.02 -0.04 7.69 7.80 2mcg21 TRP 189 H 0.31 0.34 -0.33 -0.55 7.97 7.73 2mcg21 TRP 189 HA -0.01 -0.00 0.38 -0.75 4.62 4.24 2mcg21 TRP 189 HB2 -0.10 -0.06 -0.01 -0.04 3.23 3.02 2mcg21 TRP 189 HB3 -0.01 0.09 0.16 -0.04 3.23 3.43 2mcg21 TRP 189 HD1 -0.00 -0.01 0.03 -0.04 7.22 7.19 2mcg21 TRP 189 HE1 0.01 -0.04 -0.02 -0.04 10.20 10.10 2mcg21 TRP 189 HE3 -0.20 0.02 -0.03 -0.04 7.59 7.35 2mcg21 TRP 189 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 2mcg21 TRP 189 HZ3 0.05 0.03 -0.20 -0.04 7.13 6.97 2mcg21 TRP 189 HH2 0.04 -0.03 -0.54 -0.04 7.19 6.62 2mcg21 LYS 190 H 0.09 0.39 -0.15 -0.55 8.42 8.20 2mcg21 LYS 190 HA -0.30 0.09 0.09 -0.75 4.32 3.44 2mcg21 LYS 190 HB2 -0.06 -0.00 -0.09 -0.04 1.87 1.68 2mcg21 LYS 190 HB3 -0.16 -0.03 0.08 -0.04 1.79 1.64 2mcg21 LYS 190 HG2 0.02 0.01 0.00 -0.04 1.46 1.46 2mcg21 LYS 190 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.29 2mcg21 LYS 190 HD2 -0.16 -0.07 0.04 -0.04 1.69 1.46 2mcg21 LYS 190 HD3 0.11 -0.11 -0.05 -0.04 1.68 1.59 2mcg21 LYS 190 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.89 2mcg21 LYS 190 HE3 -0.10 0.02 -0.01 -0.04 2.99 2.86 2mcg21 SER 191 H 0.07 0.25 -0.31 -0.55 8.46 7.93 2mcg21 SER 191 HA -0.05 -0.02 0.52 -0.75 4.49 4.18 2mcg21 SER 191 HB2 -0.20 0.04 0.05 -0.04 3.95 3.80 2mcg21 SER 191 HB3 -0.17 -0.10 0.04 -0.04 3.93 3.66 2mcg21 HIS 192 H 0.28 0.40 -0.11 -0.55 8.41 8.43 2mcg21 HIS 192 HA 0.02 0.09 0.70 -0.75 4.63 4.69 2mcg21 HIS 192 HB2 0.20 0.08 0.06 -0.04 3.26 3.56 2mcg21 HIS 192 HB3 -0.03 -0.17 0.19 -0.04 3.20 3.15 2mcg21 HIS 192 HD2 -0.04 -0.00 -0.04 -0.04 6.97 6.84 2mcg21 HIS 192 HE1 0.15 -0.07 0.01 -0.04 7.75 7.79 2mcg21 ARG 193 H 0.09 0.03 0.22 -0.55 8.46 8.25 2mcg21 ARG 193 HA -0.00 0.24 0.54 -0.75 4.34 4.37 2mcg21 ARG 193 HB2 0.03 -0.06 0.13 -0.04 1.90 1.96 2mcg21 ARG 193 HB3 0.01 -0.02 -0.11 -0.04 1.80 1.65 2mcg21 ARG 193 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2mcg21 ARG 193 HG3 -0.01 0.10 -0.01 -0.04 1.67 1.71 2mcg21 ARG 193 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2mcg21 ARG 193 HD3 0.01 -0.03 0.09 -0.04 3.22 3.25 2mcg21 SER 194 H 0.08 0.09 0.21 -0.55 8.46 8.29 2mcg21 SER 194 HA 0.22 0.23 0.54 -0.75 4.49 4.73 2mcg21 SER 194 HB2 0.11 -0.02 -0.04 -0.04 3.95 3.96 2mcg21 SER 194 HB3 0.07 0.15 0.03 -0.04 3.93 4.15 2mcg21 TYR 195 H 0.40 0.91 0.38 -0.55 8.29 9.42 2mcg21 TYR 195 HA 0.12 0.21 0.89 -0.75 4.56 5.02 2mcg21 TYR 195 HB2 0.30 0.00 0.14 -0.04 3.06 3.47 2mcg21 TYR 195 HB3 0.31 0.00 -0.03 -0.04 2.98 3.22 2mcg21 TYR 195 HD2 0.23 -0.06 -0.30 -0.04 7.15 6.99 2mcg21 TYR 195 HE2 0.07 0.08 -0.06 -0.04 6.85 6.90 2mcg21 SER 196 H 0.07 0.45 0.18 -0.55 8.46 8.61 2mcg21 SER 196 HA 0.05 0.30 1.30 -0.75 4.49 5.38 2mcg21 SER 196 HB2 -0.04 0.12 -0.28 -0.04 3.95 3.71 2mcg21 SER 196 HB3 0.01 -0.08 -0.16 -0.04 3.93 3.66 2mcg21 CYS 197 H -0.15 0.72 0.26 -0.55 8.50 8.77 2mcg21 CYS 197 HA -0.99 0.16 0.78 -0.75 4.58 3.76 2mcg21 CYS 197 HB2 -0.87 -0.00 0.04 -0.04 2.97 2.10 2mcg21 CYS 197 HB3 -0.36 -0.09 0.23 -0.04 2.97 2.71 2mcg21 GLN 198 H -0.31 0.58 0.09 -0.55 8.47 8.28 2mcg21 GLN 198 HA -0.14 0.07 0.83 -0.75 4.36 4.36 2mcg21 GLN 198 HB2 -0.09 -0.04 -0.18 -0.04 2.15 1.80 2mcg21 GLN 198 HB3 -0.10 -0.00 -0.01 -0.04 2.02 1.87 2mcg21 GLN 198 HG2 -0.07 0.01 -0.11 -0.04 2.40 2.19 2mcg21 GLN 198 HG3 -0.05 -0.03 -0.15 -0.04 2.39 2.12 2mcg21 GLN 198 HE21 -0.03 0.01 -0.17 -0.04 6.97 6.73 2mcg21 GLN 198 HE22 -0.04 -0.02 -0.16 -0.04 7.69 7.43 2mcg21 VAL 199 H -0.11 0.76 0.39 -0.55 8.24 8.72 2mcg21 VAL 199 HA -0.11 0.21 0.97 -0.75 4.13 4.45 2mcg21 VAL 199 HB -0.18 -0.00 -0.24 -0.04 2.12 1.66 2mcg21 VAL 199 HG13 -0.16 -0.00 -0.07 -0.04 0.97 0.70 2mcg21 VAL 199 HG23 -0.16 -0.03 -0.18 -0.04 0.95 0.54 2mcg21 THR 200 H -0.05 0.68 0.33 -0.55 8.28 8.69 2mcg21 THR 200 HA -0.02 0.31 1.06 -0.75 4.39 4.98 2mcg21 THR 200 HB -0.03 -0.06 -0.02 -0.04 4.32 4.17 2mcg21 THR 200 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.09 2mcg21 HIS 201 H 0.04 0.80 0.11 -0.55 8.41 8.82 2mcg21 HIS 201 HA -0.05 0.20 0.86 -0.75 4.63 4.88 2mcg21 HIS 201 HB2 -0.15 -0.05 -0.11 -0.04 3.26 2.91 2mcg21 HIS 201 HB3 -0.08 -0.01 0.02 -0.04 3.20 3.08 2mcg21 HIS 201 HD2 0.09 0.10 -0.26 -0.04 6.97 6.85 2mcg21 HIS 201 HE1 0.14 0.21 0.15 -0.04 7.75 8.21 2mcg21 GLU 202 H -0.19 0.25 0.13 -0.55 8.60 8.25 2mcg21 GLU 202 HA -0.20 0.04 0.36 -0.75 4.29 3.74 2mcg21 GLU 202 HB2 -0.43 0.17 0.09 -0.04 2.09 1.88 2mcg21 GLU 202 HB3 -0.18 -0.02 0.42 -0.04 1.99 2.17 2mcg21 GLU 202 HG2 -0.73 0.02 0.02 -0.04 2.34 1.61 2mcg21 GLU 202 HG3 -0.28 0.01 0.07 -0.04 2.34 2.10 2mcg21 GLY 203 H -0.07 0.11 -0.27 -0.55 8.43 7.65 2mcg21 GLY 203 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.73 2mcg21 GLY 203 HA3 -0.04 0.15 0.60 -0.51 4.01 4.21 2mcg21 SER 204 H -0.03 0.42 -0.45 -0.55 8.46 7.85 2mcg21 SER 204 HA -0.01 -0.03 0.20 -0.75 4.49 3.90 2mcg21 SER 204 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 2mcg21 SER 204 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 2mcg21 THR 205 H -0.01 0.15 0.27 -0.55 8.28 8.14 2mcg21 THR 205 HA -0.03 0.28 1.05 -0.75 4.39 4.94 2mcg21 THR 205 HB -0.02 0.02 0.05 -0.04 4.32 4.32 2mcg21 THR 205 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.93 2mcg21 VAL 206 H -0.05 0.55 0.27 -0.55 8.24 8.46 2mcg21 VAL 206 HA -0.04 0.09 0.72 -0.75 4.13 4.15 2mcg21 VAL 206 HB -0.07 -0.04 0.01 -0.04 2.12 1.98 2mcg21 VAL 206 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 2mcg21 VAL 206 HG23 -0.03 0.05 -0.26 -0.04 0.95 0.67 2mcg21 GLU 207 H -0.05 0.29 0.14 -0.55 8.60 8.44 2mcg21 GLU 207 HA -0.10 0.25 1.07 -0.75 4.29 4.76 2mcg21 GLU 207 HB2 -0.06 -0.02 -0.16 -0.04 2.09 1.81 2mcg21 GLU 207 HB3 -0.04 -0.00 -0.01 -0.04 1.99 1.90 2mcg21 GLU 207 HG2 -0.05 0.03 -0.51 -0.04 2.34 1.77 2mcg21 GLU 207 HG3 -0.08 -0.01 -0.34 -0.04 2.34 1.86 2mcg21 LYS 208 H -0.12 0.65 0.24 -0.55 8.42 8.63 2mcg21 LYS 208 HA -0.04 0.12 0.81 -0.75 4.32 4.45 2mcg21 LYS 208 HB2 -0.08 -0.02 0.01 -0.04 1.87 1.74 2mcg21 LYS 208 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 2mcg21 LYS 208 HG2 -0.04 0.02 0.12 -0.04 1.46 1.52 2mcg21 LYS 208 HG3 -0.05 0.08 -0.22 -0.04 1.46 1.23 2mcg21 LYS 208 HD2 -0.05 -0.04 -0.12 -0.04 1.69 1.43 2mcg21 LYS 208 HD3 -0.06 0.00 -0.09 -0.04 1.68 1.49 2mcg21 LYS 208 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.93 2mcg21 LYS 208 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2mcg21 THR 209 H -0.00 0.23 0.19 -0.55 8.28 8.14 2mcg21 THR 209 HA 0.06 0.17 0.84 -0.75 4.39 4.70 2mcg21 THR 209 HB 0.05 0.04 -0.10 -0.04 4.32 4.27 2mcg21 THR 209 HG23 0.03 -0.02 -0.27 -0.04 1.22 0.92 2mcg21 VAL 210 H 0.19 0.97 0.40 -0.55 8.24 9.24 2mcg21 VAL 210 HA 0.13 0.18 0.75 -0.75 4.13 4.44 2mcg21 VAL 210 HB 0.14 -0.03 -0.04 -0.04 2.12 2.14 2mcg21 VAL 210 HG13 0.32 -0.01 -0.21 -0.04 0.97 1.03 2mcg21 VAL 210 HG23 0.13 0.02 0.10 -0.04 0.95 1.16 2mcg21 ALA 211 H 0.18 0.22 0.14 -0.55 8.40 8.39 2mcg21 ALA 211 HA 0.15 0.22 0.89 -0.75 4.34 4.85 2mcg21 ALA 211 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 2mcg21 PRO 212 HA -0.36 -0.03 0.39 -0.51 4.44 3.93 2mcg21 PRO 212 HB2 -0.81 0.01 0.20 -0.04 2.28 1.64 2mcg21 PRO 212 HB3 -2.99 -0.03 0.04 -0.04 2.02 -1.00 2mcg21 PRO 212 HG2 -0.42 0.04 0.08 -0.04 2.03 1.68 2mcg21 PRO 212 HG3 -0.74 0.34 0.03 -0.04 2.03 1.62 2mcg21 PRO 212 HD2 -0.16 0.30 0.13 -0.04 3.68 3.91 2mcg21 PRO 212 HD3 -0.48 0.08 0.02 -0.04 3.65 3.23 2mcg21 THR 213 H 0.13 0.49 0.44 -0.55 8.28 8.79 2mcg21 THR 213 HA 0.00 0.02 0.70 -0.75 4.39 4.36 2mcg21 THR 213 HB 0.01 -0.00 -0.04 -0.04 4.32 4.25 2mcg21 THR 213 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2mcg21 GLU 214 H 0.06 0.07 0.14 -0.55 8.60 8.32 2mcg21 GLU 214 HA 0.03 0.09 0.35 -0.75 4.29 4.01 2mcg21 GLU 214 HB2 0.05 -0.02 0.02 -0.04 2.09 2.09 2mcg21 GLU 214 HB3 0.06 0.27 0.01 -0.04 1.99 2.30 2mcg21 GLU 214 HG2 0.13 -0.00 -0.29 -0.04 2.34 2.13 2mcg21 GLU 214 HG3 0.09 -0.09 -0.29 -0.04 2.34 2.02 2mcg21 CYS 215 H 0.07 0.19 0.13 -0.55 8.50 8.34 2mcg21 CYS 215 HA 0.04 0.10 0.37 -0.75 4.58 4.34 2mcg21 CYS 215 HB2 0.04 -0.01 0.23 -0.04 2.97 3.19 2mcg21 CYS 215 HB3 0.04 0.53 0.50 -0.04 2.97 3.99 2mcg21 SER 216 H 0.06 0.13 0.04 -0.55 8.46 8.15 2mcg21 SER 216 HA 0.07 -0.02 0.19 -0.75 4.49 3.97 2mcg21 SER 216 HB2 0.07 -0.19 0.18 -0.04 3.95 3.96 2mcg21 SER 216 HB3 0.11 0.02 -0.04 -0.04 3.93 3.98