============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 12 1.040 48.513 40.052 42.490 -99.200 -91.000 TRP6 12 1.020 47.600 40.168 44.670 -99.200 -91.000 TYR 20 0.840 52.264 20.894 28.822 -99.200 -91.000 TRP 26 1.040 59.855 25.087 27.304 -99.200 -91.000 TRP6 26 1.020 60.134 23.541 29.073 -99.200 -91.000 HIS 28 0.900 50.011 28.926 32.944 -99.200 -91.000 TRP 39 1.040 62.162 23.536 48.862 -99.200 -91.000 TRP6 39 1.020 61.411 21.326 48.447 -99.200 -91.000 HIS 45 0.900 44.590 19.970 39.762 -99.200 -91.000 PHE 53 1.000 55.218 19.033 35.129 -99.200 -91.000 HIS 60 0.900 51.845 41.714 33.648 -99.200 -91.000 TYR 71 0.840 62.046 32.082 30.937 -99.200 -91.000 HIS 80 0.900 49.307 15.030 52.043 -99.200 -91.000 TYR 82 0.840 47.467 10.045 54.181 -99.200 -91.000 TRP 83 1.040 47.016 13.742 43.866 -99.200 -91.000 TRP6 83 1.020 45.022 15.006 43.744 -99.200 -91.000 TYR 92 0.840 44.367 14.073 52.323 -99.200 -91.000 TYR 108 0.840 61.652 43.126 38.081 -99.200 -91.000 TYR 128 0.840 41.839 41.572 45.403 -99.200 -91.000 TRP 132 1.040 49.897 34.594 33.327 -99.200 -91.000 TRP6 132 1.020 51.305 34.070 35.156 -99.200 -91.000 TYR 149 0.840 36.655 41.435 47.057 -99.200 -91.000 TYR 155 0.840 33.114 22.158 56.452 -99.200 -91.000 TYR 163 0.840 26.606 28.683 48.838 -99.200 -91.000 TRP 164 1.040 31.524 23.705 45.532 -99.200 -91.000 TRP6 164 1.020 31.806 22.254 43.686 -99.200 -91.000 HIS 193 0.900 48.071 36.161 45.939 -99.200 -91.000 TYR 200 0.840 46.291 41.661 49.944 -99.200 -91.000 HIS 203 0.900 45.066 32.856 54.734 -99.200 -91.000 PHE 208 1.000 36.853 20.706 44.036 -99.200 -91.000 PHE 223 1.000 40.691 29.155 45.711 -99.200 -91.000 TYR 229 0.840 47.032 19.895 53.194 -99.200 -91.000 TRP 232 1.040 53.341 16.884 53.535 -99.200 -91.000 TRP6 232 1.020 53.265 18.000 51.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2foaA1 VAL 16 HA 0.02 -0.04 0.12 -0.75 4.13 3.48 2foaA1 VAL 16 HB -0.01 -0.04 -0.18 -0.04 2.12 1.85 2foaA1 VAL 16 HG13 0.01 -0.01 -0.45 -0.04 0.97 0.48 2foaA1 VAL 16 HG23 -0.04 -0.02 -0.30 -0.04 0.95 0.54 2foaA1 VAL 17 H 0.03 0.45 0.01 -0.55 8.24 8.18 2foaA1 VAL 17 HA 0.03 0.26 0.71 -0.75 4.13 4.37 2foaA1 VAL 17 HB 0.03 -0.11 -0.11 -0.04 2.12 1.89 2foaA1 VAL 17 HG13 0.02 0.08 -0.07 -0.04 0.97 0.97 2foaA1 VAL 17 HG23 0.03 -0.04 -0.49 -0.04 0.95 0.41 2foaA1 GLY 18 H 0.03 0.22 0.22 -0.55 8.43 8.35 2foaA1 GLY 18 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 2foaA1 GLY 18 HA3 0.03 0.12 0.41 -0.51 4.01 4.06 2foaA1 GLY 19 H 0.03 0.12 -0.29 -0.55 8.43 7.74 2foaA1 GLY 19 HA2 0.06 0.13 0.80 -0.51 4.01 4.49 2foaA1 GLY 19 HA3 0.03 0.01 0.11 -0.51 4.01 3.65 2foaA1 THR 20 H 0.06 0.61 0.39 -0.55 8.28 8.79 2foaA1 THR 20 HA 0.04 0.13 0.78 -0.75 4.39 4.59 2foaA1 THR 20 HB 0.06 0.03 -0.10 -0.04 4.32 4.27 2foaA1 THR 20 HG23 0.09 0.03 -0.11 -0.04 1.22 1.18 2foaA1 GLU 21 H 0.04 0.09 0.13 -0.55 8.60 8.32 2foaA1 GLU 21 HA 0.03 0.21 0.53 -0.75 4.29 4.30 2foaA1 GLU 21 HB2 0.04 -0.05 0.10 -0.04 2.09 2.14 2foaA1 GLU 21 HB3 0.06 -0.05 0.08 -0.04 1.99 2.04 2foaA1 GLU 21 HG2 0.17 0.28 -0.18 -0.04 2.34 2.57 2foaA1 GLU 21 HG3 0.05 0.03 -0.02 -0.04 2.34 2.36 2foaA1 ALA 22 H 0.08 0.60 0.26 -0.55 8.40 8.80 2foaA1 ALA 22 HA 0.12 0.05 0.51 -0.75 4.34 4.26 2foaA1 ALA 22 HB3 0.24 -0.01 -0.08 -0.04 1.41 1.51 2foaA1 GLN 23 H -0.03 0.09 0.09 -0.55 8.47 8.08 2foaA1 GLN 23 HA -0.04 0.04 0.42 -0.75 4.36 4.02 2foaA1 GLN 23 HB2 -0.09 0.01 0.10 -0.04 2.15 2.13 2foaA1 GLN 23 HB3 -0.16 -0.03 0.05 -0.04 2.02 1.84 2foaA1 GLN 23 HG2 -0.11 0.18 -0.16 -0.04 2.40 2.26 2foaA1 GLN 23 HG3 -0.08 -0.04 0.04 -0.04 2.39 2.27 2foaA1 GLN 23 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.85 2foaA1 GLN 23 HE22 -0.06 -0.02 -0.00 -0.04 7.69 7.57 2foaA1 ARG 24 H -0.24 0.08 0.13 -0.55 8.46 7.89 2foaA1 ARG 24 HA -0.60 0.01 0.32 -0.75 4.34 3.31 2foaA1 ARG 24 HB2 -0.56 -0.01 0.03 -0.04 1.90 1.32 2foaA1 ARG 24 HB3 -0.76 0.00 0.12 -0.04 1.80 1.12 2foaA1 ARG 24 HG2 -0.18 -0.04 0.06 -0.04 1.67 1.47 2foaA1 ARG 24 HG3 -0.15 0.06 -0.16 -0.04 1.67 1.38 2foaA1 ARG 24 HD2 -0.11 0.01 -0.03 -0.04 3.22 3.06 2foaA1 ARG 24 HD3 -0.17 0.03 -0.05 -0.04 3.22 2.98 2foaA1 ASN 25 H 0.03 0.13 0.12 -0.55 8.53 8.27 2foaA1 ASN 25 HA 0.08 0.04 0.25 -0.75 4.76 4.38 2foaA1 ASN 25 HB2 0.04 0.19 -0.09 -0.04 2.88 2.98 2foaA1 ASN 25 HB3 0.15 0.04 0.19 -0.04 2.79 3.13 2foaA1 ASN 25 HD21 -0.00 0.10 -0.21 -0.04 7.03 6.88 2foaA1 ASN 25 HD22 0.11 0.05 -0.07 -0.04 7.74 7.79 2foaA1 SER 26 H -0.07 0.33 -0.25 -0.55 8.46 7.92 2foaA1 SER 26 HA -0.26 0.18 0.61 -0.75 4.49 4.26 2foaA1 SER 26 HB2 -0.63 -0.06 0.07 -0.04 3.95 3.30 2foaA1 SER 26 HB3 -0.27 -0.01 -0.07 -0.04 3.93 3.54 2foaA1 TRP 27 H 0.06 0.06 -0.31 -0.55 7.97 7.23 2foaA1 TRP 27 HA -0.18 0.19 0.72 -0.75 4.62 4.59 2foaA1 TRP 27 HB2 -0.10 -0.00 0.16 -0.04 3.23 3.24 2foaA1 TRP 27 HB3 -0.18 -0.04 0.12 -0.04 3.23 3.09 2foaA1 TRP 27 HD1 -0.14 -0.01 -0.12 -0.04 7.22 6.91 2foaA1 TRP 27 HE1 -0.20 -0.02 -0.11 -0.04 10.20 9.83 2foaA1 TRP 27 HE3 -0.91 -0.02 -0.00 -0.04 7.59 6.62 2foaA1 TRP 27 HZ2 -0.66 -0.02 -0.10 -0.04 7.44 6.61 2foaA1 TRP 27 HZ3 -0.79 -0.05 -0.07 -0.04 7.13 6.18 2foaA1 TRP 27 HH2 -0.96 -0.02 -0.09 -0.04 7.19 6.07 2foaA1 PRO 28 HA 0.13 0.17 0.40 -0.51 4.44 4.63 2foaA1 PRO 28 HB2 0.06 -0.16 -0.20 -0.04 2.28 1.93 2foaA1 PRO 28 HB3 0.05 0.20 -0.11 -0.04 2.02 2.12 2foaA1 PRO 28 HG2 0.05 -0.02 -0.12 -0.04 2.03 1.90 2foaA1 PRO 28 HG3 -0.01 0.10 -0.08 -0.04 2.03 2.00 2foaA1 PRO 28 HD2 -0.04 0.14 -0.12 -0.04 3.68 3.61 2foaA1 PRO 28 HD3 -0.07 0.29 -0.43 -0.04 3.65 3.40 2foaA1 SER 29 H 0.19 0.04 -0.42 -0.55 8.46 7.71 2foaA1 SER 29 HA 0.12 0.36 0.88 -0.75 4.49 5.09 2foaA1 SER 29 HB2 0.13 -0.05 0.20 -0.04 3.95 4.19 2foaA1 SER 29 HB3 0.13 0.08 -0.29 -0.04 3.93 3.81 2foaA1 GLN 30 H 0.21 0.38 -0.03 -0.55 8.47 8.49 2foaA1 GLN 30 HA 0.16 0.16 0.71 -0.75 4.36 4.63 2foaA1 GLN 30 HB2 0.13 -0.08 0.18 -0.04 2.15 2.33 2foaA1 GLN 30 HB3 0.17 0.14 0.24 -0.04 2.02 2.53 2foaA1 GLN 30 HG2 -0.29 -0.07 -0.05 -0.04 2.40 1.94 2foaA1 GLN 30 HG3 0.29 0.05 -0.32 -0.04 2.39 2.37 2foaA1 GLN 30 HE21 0.13 -0.09 0.26 -0.04 6.97 7.23 2foaA1 GLN 30 HE22 0.38 0.38 0.23 -0.04 7.69 8.63 2foaA1 ILE 31 H 0.20 0.45 0.39 -0.55 8.25 8.73 2foaA1 ILE 31 HA 0.22 0.26 1.07 -0.75 4.18 4.97 2foaA1 ILE 31 HB 0.08 -0.00 -0.05 -0.04 1.89 1.87 2foaA1 ILE 31 HG12 0.07 -0.04 -0.32 -0.04 1.49 1.15 2foaA1 ILE 31 HG13 0.12 0.00 -0.18 -0.04 1.21 1.11 2foaA1 ILE 31 HG23 0.09 0.03 -0.25 -0.04 0.93 0.77 2foaA1 ILE 31 HD13 0.07 0.00 -0.68 -0.04 0.88 0.23 2foaA1 SER 32 H 0.06 0.52 0.31 -0.55 8.46 8.81 2foaA1 SER 32 HA 0.28 0.23 1.00 -0.75 4.49 5.25 2foaA1 SER 32 HB2 -0.83 -0.00 -0.00 -0.04 3.95 3.07 2foaA1 SER 32 HB3 -0.23 -0.04 0.16 -0.04 3.93 3.78 2foaA1 LEU 33 H 0.03 0.85 0.32 -0.55 8.37 9.03 2foaA1 LEU 33 HA 0.04 0.19 0.88 -0.75 4.35 4.70 2foaA1 LEU 33 HB2 -0.02 0.00 -0.16 -0.04 1.64 1.42 2foaA1 LEU 33 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.59 2foaA1 LEU 33 HG 0.07 -0.01 -0.27 -0.04 1.64 1.39 2foaA1 LEU 33 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 2foaA1 LEU 33 HD23 -0.28 -0.01 -0.18 -0.04 0.89 0.38 2foaA1 GLN 34 H 0.15 0.68 0.36 -0.55 8.47 9.11 2foaA1 GLN 34 HA 0.20 0.21 1.09 -0.75 4.36 5.10 2foaA1 GLN 34 HB2 0.18 -0.03 -0.12 -0.04 2.15 2.14 2foaA1 GLN 34 HB3 0.19 -0.02 -0.24 -0.04 2.02 1.91 2foaA1 GLN 34 HG2 0.06 -0.03 -0.47 -0.04 2.40 1.92 2foaA1 GLN 34 HG3 0.02 0.09 -0.39 -0.04 2.39 2.07 2foaA1 GLN 34 HE21 -0.08 0.04 -0.11 -0.04 6.97 6.77 2foaA1 GLN 34 HE22 -0.10 -0.04 -0.15 -0.04 7.69 7.36 2foaA1 TYR 35 H 0.06 0.51 0.33 -0.55 8.29 8.65 2foaA1 TYR 35 HA 0.17 0.40 1.11 -0.75 4.56 5.49 2foaA1 TYR 35 HB2 -0.28 -0.01 0.04 -0.04 3.06 2.77 2foaA1 TYR 35 HB3 -0.01 -0.01 -0.12 -0.04 2.98 2.79 2foaA1 TYR 35 HD2 -0.01 0.07 -0.18 -0.04 7.15 6.99 2foaA1 TYR 35 HE2 0.00 0.02 -0.17 -0.04 6.85 6.66 2foaA1 ARG 36 H -0.26 0.41 0.27 -0.55 8.46 8.33 2foaA1 ARG 36 HA -1.08 0.20 0.76 -0.75 4.34 3.47 2foaA1 ARG 36 HB2 -1.87 -0.02 -0.02 -0.04 1.90 -0.05 2foaA1 ARG 36 HB3 -0.56 -0.08 0.16 -0.04 1.80 1.27 2foaA1 ARG 36 HG2 -0.49 -0.04 -0.29 -0.04 1.67 0.82 2foaA1 ARG 36 HG3 -1.04 0.08 -0.22 -0.04 1.67 0.45 2foaA1 ARG 36 HD2 -0.35 0.08 -0.06 -0.04 3.22 2.85 2foaA1 ARG 36 HD3 -0.60 -0.04 -0.10 -0.04 3.22 2.43 2foaA1 SER 37 H -0.47 0.74 0.15 -0.55 8.46 8.34 2foaA1 SER 37 HA -0.09 0.12 0.82 -0.75 4.49 4.59 2foaA1 SER 37 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.89 2foaA1 SER 37 HB3 -0.03 0.03 -0.12 -0.04 3.93 3.77 2foaA1 GLY 38 H -0.14 0.20 0.01 -0.55 8.43 7.95 2foaA1 GLY 38 HA2 -0.10 0.04 0.34 -0.51 4.01 3.78 2foaA1 GLY 38 HA3 -0.10 0.05 0.60 -0.51 4.01 4.05 2foaA1 SER 39 H -0.12 0.16 0.21 -0.55 8.46 8.17 2foaA1 SER 39 HA -0.16 0.21 0.83 -0.75 4.49 4.63 2foaA1 SER 39 HB2 -0.05 0.01 0.16 -0.04 3.95 4.03 2foaA1 SER 39 HB3 -0.07 -0.01 0.00 -0.04 3.93 3.81 2foaA1 SER 40 H -0.23 0.33 -0.15 -0.55 8.46 7.86 2foaA1 SER 40 HA -0.07 0.20 0.88 -0.75 4.49 4.76 2foaA1 SER 40 HB2 -0.03 0.03 0.13 -0.04 3.95 4.03 2foaA1 SER 40 HB3 -0.05 -0.02 -0.06 -0.04 3.93 3.76 2foaA1 TRP 41 H 0.15 0.18 0.15 -0.55 7.97 7.91 2foaA1 TRP 41 HA -0.20 0.30 0.99 -0.75 4.62 4.95 2foaA1 TRP 41 HB2 -0.08 -0.02 -0.02 -0.04 3.23 3.07 2foaA1 TRP 41 HB3 -0.09 -0.00 -0.13 -0.04 3.23 2.97 2foaA1 TRP 41 HD1 -0.09 -0.01 -0.15 -0.04 7.22 6.93 2foaA1 TRP 41 HE1 -0.07 0.02 -0.18 -0.04 10.20 9.93 2foaA1 TRP 41 HE3 -0.05 -0.01 -0.59 -0.04 7.59 6.91 2foaA1 TRP 41 HZ2 -0.03 0.00 -0.16 -0.04 7.44 7.21 2foaA1 TRP 41 HZ3 0.02 0.08 -0.39 -0.04 7.13 6.79 2foaA1 TRP 41 HH2 -0.01 0.01 -0.26 -0.04 7.19 6.89 2foaA1 ALA 42 H -0.22 0.54 0.28 -0.55 8.40 8.46 2foaA1 ALA 42 HA -0.02 0.13 0.88 -0.75 4.34 4.57 2foaA1 ALA 42 HB3 -0.40 0.02 -0.04 -0.04 1.41 0.96 2foaA1 HIS 43 H 0.12 0.14 0.13 -0.55 8.41 8.25 2foaA1 HIS 43 HA 0.06 0.09 0.51 -0.75 4.63 4.54 2foaA1 HIS 43 HB2 -0.11 -0.01 0.06 -0.04 3.26 3.16 2foaA1 HIS 43 HB3 0.01 -0.01 0.12 -0.04 3.20 3.28 2foaA1 HIS 43 HD2 0.14 -0.04 -0.32 -0.04 6.97 6.70 2foaA1 HIS 43 HE1 0.36 0.03 -0.07 -0.04 7.75 8.02 2foaA1 THR 44 H -0.29 0.53 0.50 -0.55 8.28 8.47 2foaA1 THR 44 HA 0.10 0.16 1.00 -0.75 4.39 4.90 2foaA1 THR 44 HB 0.43 0.01 -0.09 -0.04 4.32 4.63 2foaA1 THR 44 HG23 0.20 0.04 -0.08 -0.04 1.22 1.34 2foaA1 CYS 45 H -0.39 0.34 0.42 -0.55 8.50 8.32 2foaA1 CYS 45 HA -0.00 0.12 0.72 -0.75 4.58 4.66 2foaA1 CYS 45 HB2 -0.09 -0.07 -0.03 -0.04 2.97 2.74 2foaA1 CYS 45 HB3 -0.07 0.24 0.13 -0.04 2.97 3.24 2foaA1 GLY 46 H 0.08 0.67 0.19 -0.55 8.43 8.82 2foaA1 GLY 46 HA2 0.31 0.25 0.99 -0.51 4.01 5.05 2foaA1 GLY 46 HA3 0.20 -0.02 0.45 -0.51 4.01 4.13 2foaA1 GLY 47 H 0.14 0.31 0.39 -0.55 8.43 8.72 2foaA1 GLY 47 HA2 0.02 0.38 0.57 -0.51 4.01 4.47 2foaA1 GLY 47 HA3 0.04 -0.04 0.30 -0.51 4.01 3.81 2foaA1 THR 48 H 0.05 0.65 0.41 -0.55 8.28 8.83 2foaA1 THR 48 HA 0.09 0.36 1.11 -0.75 4.39 5.20 2foaA1 THR 48 HB 0.04 -0.06 0.13 -0.04 4.32 4.40 2foaA1 THR 48 HG23 0.08 0.00 -0.13 -0.04 1.22 1.13 2foaA1 LEU 49 H 0.10 0.69 0.34 -0.55 8.37 8.95 2foaA1 LEU 49 HA 0.08 0.09 0.75 -0.75 4.35 4.52 2foaA1 LEU 49 HB2 0.08 0.01 0.11 -0.04 1.64 1.80 2foaA1 LEU 49 HB3 0.08 0.08 0.28 -0.04 1.64 2.04 2foaA1 LEU 49 HG 0.07 -0.05 -0.23 -0.04 1.64 1.39 2foaA1 LEU 49 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 2foaA1 LEU 49 HD23 0.05 0.00 -0.21 -0.04 0.89 0.69 2foaA1 ILE 50 H 0.11 0.47 0.42 -0.55 8.25 8.71 2foaA1 ILE 50 HA 0.06 0.17 1.06 -0.75 4.18 4.71 2foaA1 ILE 50 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 2foaA1 ILE 50 HG12 0.12 0.04 -0.15 -0.04 1.49 1.45 2foaA1 ILE 50 HG13 0.11 -0.01 -0.19 -0.04 1.21 1.07 2foaA1 ILE 50 HG23 0.04 0.03 -0.15 -0.04 0.93 0.81 2foaA1 ILE 50 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2foaA1 ARG 51 H 0.14 0.48 0.33 -0.55 8.46 8.85 2foaA1 ARG 51 HA 0.08 0.19 0.62 -0.75 4.34 4.48 2foaA1 ARG 51 HB2 0.39 -0.07 0.04 -0.04 1.90 2.22 2foaA1 ARG 51 HB3 0.23 -0.06 0.11 -0.04 1.80 2.04 2foaA1 ARG 51 HG2 0.02 0.03 -0.39 -0.04 1.67 1.29 2foaA1 ARG 51 HG3 0.02 0.02 -0.06 -0.04 1.67 1.61 2foaA1 ARG 51 HD2 0.06 -0.06 0.09 -0.04 3.22 3.27 2foaA1 ARG 51 HD3 0.04 0.16 0.24 -0.04 3.22 3.62 2foaA1 GLN 52 H 0.08 0.20 0.13 -0.55 8.47 8.33 2foaA1 GLN 52 HA 0.04 0.12 0.37 -0.75 4.36 4.13 2foaA1 GLN 52 HB2 0.04 -0.03 0.13 -0.04 2.15 2.25 2foaA1 GLN 52 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 2foaA1 GLN 52 HG2 0.02 0.09 0.02 -0.04 2.40 2.49 2foaA1 GLN 52 HG3 0.03 -0.06 0.04 -0.04 2.39 2.36 2foaA1 GLN 52 HE21 0.01 -0.05 0.04 -0.04 6.97 6.92 2foaA1 GLN 52 HE22 0.01 0.38 0.18 -0.04 7.69 8.22 2foaA1 ASN 53 H 0.11 -0.01 -0.40 -0.55 8.53 7.69 2foaA1 ASN 53 HA -0.08 0.28 0.93 -0.75 4.76 5.14 2foaA1 ASN 53 HB2 -0.24 0.12 0.09 -0.04 2.88 2.81 2foaA1 ASN 53 HB3 -0.07 -0.03 -0.20 -0.04 2.79 2.45 2foaA1 ASN 53 HD21 0.06 0.03 -0.04 -0.04 7.03 7.03 2foaA1 ASN 53 HD22 -0.12 0.07 -0.05 -0.04 7.74 7.60 2foaA1 TRP 54 H 0.17 0.37 -0.08 -0.55 7.97 7.88 2foaA1 TRP 54 HA -0.02 0.42 1.06 -0.75 4.62 5.33 2foaA1 TRP 54 HB2 -0.03 -0.13 0.02 -0.04 3.23 3.06 2foaA1 TRP 54 HB3 -0.04 0.03 -0.07 -0.04 3.23 3.12 2foaA1 TRP 54 HD1 -0.03 -0.14 -0.17 -0.04 7.22 6.84 2foaA1 TRP 54 HE1 -0.04 0.06 -0.03 -0.04 10.20 10.15 2foaA1 TRP 54 HE3 -0.06 -0.02 -0.26 -0.04 7.59 7.22 2foaA1 TRP 54 HZ2 -0.06 -0.12 -0.04 -0.04 7.44 7.18 2foaA1 TRP 54 HZ3 -0.07 0.02 -0.31 -0.04 7.13 6.73 2foaA1 TRP 54 HH2 -0.07 0.04 -0.14 -0.04 7.19 6.97 2foaA1 VAL 55 H 0.20 0.58 0.36 -0.55 8.24 8.84 2foaA1 VAL 55 HA 0.11 0.21 1.12 -0.75 4.13 4.81 2foaA1 VAL 55 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 2foaA1 VAL 55 HG13 0.04 -0.01 -0.32 -0.04 0.97 0.63 2foaA1 VAL 55 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.70 2foaA1 MET 56 H 0.07 0.78 0.43 -0.55 8.47 9.21 2foaA1 MET 56 HA 0.07 0.24 1.10 -0.75 4.52 5.18 2foaA1 MET 56 HB2 0.05 -0.04 0.05 -0.04 2.15 2.17 2foaA1 MET 56 HB3 0.04 -0.00 0.21 -0.04 2.03 2.24 2foaA1 MET 56 HG2 0.01 0.04 -0.19 -0.04 2.63 2.45 2foaA1 MET 56 HG3 0.05 0.02 0.06 -0.04 2.56 2.65 2foaA1 MET 56 HE3 0.01 0.01 -0.10 -0.04 2.10 1.98 2foaA1 THR 57 H -0.00 0.63 0.38 -0.55 8.28 8.73 2foaA1 THR 57 HA -0.05 0.38 0.83 -0.75 4.39 4.80 2foaA1 THR 57 HB -0.05 -0.01 -0.19 -0.04 4.32 4.03 2foaA1 THR 57 HG23 -0.13 0.03 -0.26 -0.04 1.22 0.82 2foaA1 ALA 58 H -0.20 0.19 0.21 -0.55 8.40 8.05 2foaA1 ALA 58 HA -0.26 0.26 0.66 -0.75 4.34 4.25 2foaA1 ALA 58 HB3 -0.38 0.01 0.09 -0.04 1.41 1.09 2foaA1 ALA 59 H -0.57 0.13 -0.28 -0.55 8.40 7.13 2foaA1 ALA 59 HA -0.41 0.14 0.23 -0.75 4.34 3.55 2foaA1 ALA 59 HB3 -1.39 0.06 0.06 -0.04 1.41 0.10 2foaA1 HIS 60 H -0.61 0.08 -0.21 -0.55 8.41 7.13 2foaA1 HIS 60 HA 0.09 0.12 0.34 -0.75 4.63 4.43 2foaA1 HIS 60 HB2 0.22 0.05 0.11 -0.04 3.26 3.61 2foaA1 HIS 60 HB3 0.13 -0.01 0.06 -0.04 3.20 3.33 2foaA1 HIS 60 HD2 0.04 0.02 -0.20 -0.04 6.97 6.78 2foaA1 HIS 60 HE1 -0.02 0.10 0.18 -0.04 7.75 7.96 2foaA1 CYS 61 H -0.45 0.25 -0.75 -0.55 8.50 7.00 2foaA1 CYS 61 HA -0.12 0.10 0.47 -0.75 4.58 4.28 2foaA1 CYS 61 HB2 -0.30 0.22 -0.00 -0.04 2.97 2.85 2foaA1 CYS 61 HB3 -0.21 0.01 -0.10 -0.04 2.97 2.64 2foaA1 VAL 62 H -0.18 0.32 -0.31 -0.55 8.24 7.52 2foaA1 VAL 62 HA -0.08 0.23 0.84 -0.75 4.13 4.36 2foaA1 VAL 62 HB -0.15 0.03 0.08 -0.04 2.12 2.04 2foaA1 VAL 62 HG13 -0.65 -0.02 -0.27 -0.04 0.97 -0.00 2foaA1 VAL 62 HG23 -0.13 0.00 -0.11 -0.04 0.95 0.67 2foaA1 ASP 63 H 0.09 0.15 -0.43 -0.55 8.40 7.65 2foaA1 ASP 63 HA 0.18 0.08 0.45 -0.75 4.63 4.59 2foaA1 ASP 63 HB2 0.19 0.09 0.06 -0.04 2.71 3.02 2foaA1 ASP 63 HB3 0.18 -0.02 -0.11 -0.04 2.70 2.71 2foaA1 ARG 64 H 0.14 0.05 -0.13 -0.55 8.46 7.97 2foaA1 ARG 64 HA 0.07 0.07 0.47 -0.75 4.34 4.20 2foaA1 ARG 64 HB2 0.05 0.02 -0.03 -0.04 1.90 1.90 2foaA1 ARG 64 HB3 -0.01 0.01 -0.11 -0.04 1.80 1.64 2foaA1 ARG 64 HG2 0.02 0.01 -0.03 -0.04 1.67 1.64 2foaA1 ARG 64 HG3 0.05 -0.03 -0.03 -0.04 1.67 1.62 2foaA1 ARG 64 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 2foaA1 ARG 64 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.06 2foaA1 GLU 65 H 0.03 0.11 0.06 -0.55 8.60 8.25 2foaA1 GLU 65 HA 0.08 0.22 0.71 -0.75 4.29 4.54 2foaA1 GLU 65 HB2 0.01 -0.05 0.22 -0.04 2.09 2.23 2foaA1 GLU 65 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 2foaA1 GLU 65 HG2 0.07 0.13 -0.11 -0.04 2.34 2.39 2foaA1 GLU 65 HG3 0.05 -0.03 0.05 -0.04 2.34 2.36 2foaA1 LEU 66 H -0.14 0.38 -0.03 -0.55 8.37 8.04 2foaA1 LEU 66 HA -0.18 0.16 0.81 -0.75 4.35 4.39 2foaA1 LEU 66 HB2 -0.99 0.04 -0.16 -0.04 1.64 0.48 2foaA1 LEU 66 HB3 -0.31 0.00 0.07 -0.04 1.64 1.36 2foaA1 LEU 66 HG -0.16 -0.13 -0.49 -0.04 1.64 0.82 2foaA1 LEU 66 HD13 -0.42 0.01 -0.11 -0.04 0.93 0.37 2foaA1 LEU 66 HD23 -0.14 0.04 -0.12 -0.04 0.89 0.64 2foaA1 THR 67 H -0.22 0.16 0.19 -0.55 8.28 7.86 2foaA1 THR 67 HA -0.04 0.16 0.76 -0.75 4.39 4.51 2foaA1 THR 67 HB -0.16 -0.09 0.22 -0.04 4.32 4.25 2foaA1 THR 67 HG23 0.19 0.02 -0.09 -0.04 1.22 1.29 2foaA1 PHE 68 H 0.21 0.20 0.21 -0.55 8.34 8.40 2foaA1 PHE 68 HA 0.33 0.36 1.14 -0.75 4.62 5.70 2foaA1 PHE 68 HB2 0.09 -0.05 0.02 -0.04 3.15 3.17 2foaA1 PHE 68 HB3 0.10 0.01 -0.02 -0.04 3.06 3.11 2foaA1 PHE 68 HD2 0.11 0.05 -0.14 -0.04 7.28 7.26 2foaA1 PHE 68 HE2 0.04 0.06 -0.07 -0.04 7.38 7.37 2foaA1 PHE 68 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 2foaA1 ARG 69 H 0.33 0.67 0.37 -0.55 8.46 9.28 2foaA1 ARG 69 HA 0.03 0.10 0.78 -0.75 4.34 4.49 2foaA1 ARG 69 HB2 -0.33 0.02 -0.05 -0.04 1.90 1.50 2foaA1 ARG 69 HB3 -0.54 -0.01 -0.26 -0.04 1.80 0.94 2foaA1 ARG 69 HG2 -0.44 -0.03 -0.17 -0.04 1.67 0.99 2foaA1 ARG 69 HG3 -0.27 0.02 -0.46 -0.04 1.67 0.91 2foaA1 ARG 69 HD2 -0.70 -0.01 -0.19 -0.04 3.22 2.29 2foaA1 ARG 69 HD3 -2.64 0.00 -0.21 -0.04 3.22 0.33 2foaA1 VAL 70 H -0.04 0.83 0.35 -0.55 8.24 8.83 2foaA1 VAL 70 HA -0.01 0.28 1.08 -0.75 4.13 4.73 2foaA1 VAL 70 HB -0.02 0.02 0.03 -0.04 2.12 2.10 2foaA1 VAL 70 HG13 -0.00 -0.02 -0.28 -0.04 0.97 0.63 2foaA1 VAL 70 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 2foaA1 VAL 71 H -0.05 0.57 0.31 -0.55 8.24 8.52 2foaA1 VAL 71 HA -0.24 0.33 1.15 -0.75 4.13 4.61 2foaA1 VAL 71 HB -0.18 -0.08 0.17 -0.04 2.12 1.98 2foaA1 VAL 71 HG13 -0.51 0.00 -0.13 -0.04 0.97 0.29 2foaA1 VAL 71 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.68 2foaA1 VAL 72 H -0.15 0.55 0.32 -0.55 8.24 8.41 2foaA1 VAL 72 HA 0.04 0.22 0.98 -0.75 4.13 4.62 2foaA1 VAL 72 HB 0.04 0.07 0.11 -0.04 2.12 2.30 2foaA1 VAL 72 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 2foaA1 VAL 72 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 2foaA1 GLY 73 H 0.10 0.33 0.22 -0.55 8.43 8.54 2foaA1 GLY 73 HA2 0.13 0.23 0.35 -0.51 4.01 4.21 2foaA1 GLY 73 HA3 0.07 0.20 0.36 -0.51 4.01 4.13 2foaA1 GLU 74 H 0.13 0.12 -0.33 -0.55 8.60 7.98 2foaA1 GLU 74 HA 0.03 0.02 0.45 -0.75 4.29 4.04 2foaA1 GLU 74 HB2 -0.13 0.01 -0.19 -0.04 2.09 1.73 2foaA1 GLU 74 HB3 0.05 0.05 -0.11 -0.04 1.99 1.95 2foaA1 GLU 74 HG2 -0.56 0.02 -0.17 -0.04 2.34 1.58 2foaA1 GLU 74 HG3 -0.17 0.00 -0.40 -0.04 2.34 1.73 2foaA1 HIS 75 H 0.18 0.06 0.07 -0.55 8.41 8.18 2foaA1 HIS 75 HA 0.39 0.16 0.78 -0.75 4.63 5.21 2foaA1 HIS 75 HB2 0.09 0.06 -0.10 -0.04 3.26 3.27 2foaA1 HIS 75 HB3 0.07 -0.04 0.12 -0.04 3.20 3.31 2foaA1 HIS 75 HD2 0.05 0.01 -0.06 -0.04 6.97 6.93 2foaA1 HIS 75 HE1 0.04 0.38 -0.07 -0.04 7.75 8.06 2foaA1 ASN 76 H 0.14 0.14 0.18 -0.55 8.53 8.44 2foaA1 ASN 76 HA 0.03 0.39 0.98 -0.75 4.76 5.41 2foaA1 ASN 76 HB2 0.08 0.01 0.01 -0.04 2.88 2.94 2foaA1 ASN 76 HB3 0.06 0.04 0.15 -0.04 2.79 2.99 2foaA1 ASN 76 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 2foaA1 ASN 76 HD22 0.05 0.02 -0.07 -0.04 7.74 7.71 2foaA1 LEU 77 H -0.07 0.81 0.28 -0.55 8.37 8.85 2foaA1 LEU 77 HA -0.22 0.02 0.35 -0.75 4.35 3.75 2foaA1 LEU 77 HB2 -0.15 0.04 0.15 -0.04 1.64 1.64 2foaA1 LEU 77 HB3 -0.19 -0.03 0.04 -0.04 1.64 1.42 2foaA1 LEU 77 HG -0.98 0.09 -0.02 -0.04 1.64 0.69 2foaA1 LEU 77 HD13 -0.43 0.02 0.01 -0.04 0.93 0.49 2foaA1 LEU 77 HD23 -0.89 -0.03 -0.07 -0.04 0.89 -0.14 2foaA1 ASN 78 H -0.02 0.04 -0.25 -0.55 8.53 7.75 2foaA1 ASN 78 HA -0.01 0.26 0.91 -0.75 4.76 5.17 2foaA1 ASN 78 HB2 0.00 -0.03 0.01 -0.04 2.88 2.82 2foaA1 ASN 78 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 2foaA1 ASN 78 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 2foaA1 ASN 78 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2foaA1 GLN 79 H 0.00 0.34 -0.17 -0.55 8.47 8.10 2foaA1 GLN 79 HA 0.01 0.19 0.75 -0.75 4.36 4.55 2foaA1 GLN 79 HB2 0.02 0.01 0.08 -0.04 2.15 2.21 2foaA1 GLN 79 HB3 0.02 0.02 -0.26 -0.04 2.02 1.76 2foaA1 GLN 79 HG2 0.03 -0.12 -0.09 -0.04 2.40 2.18 2foaA1 GLN 79 HG3 0.03 0.04 -0.43 -0.04 2.39 1.99 2foaA1 GLN 79 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2foaA1 GLN 79 HE22 0.03 0.12 -0.12 -0.04 7.69 7.68 2foaA1 ASN 80 H 0.02 0.17 0.12 -0.55 8.53 8.29 2foaA1 ASN 80 HA 0.03 0.03 0.58 -0.75 4.76 4.64 2foaA1 ASN 80 HB2 0.02 0.05 0.11 -0.04 2.88 3.03 2foaA1 ASN 80 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 2foaA1 ASN 80 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 2foaA1 ASN 80 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 2foaA1 ASN 81 H 0.01 0.11 0.30 -0.55 8.53 8.40 2foaA1 ASN 81 HA -0.00 0.22 0.73 -0.75 4.76 4.95 2foaA1 ASN 81 HB2 -0.02 -0.05 0.14 -0.04 2.88 2.90 2foaA1 ASN 81 HB3 -0.03 0.07 0.10 -0.04 2.79 2.89 2foaA1 ASN 81 HD21 0.16 -0.04 0.02 -0.04 7.03 7.12 2foaA1 ASN 81 HD22 0.08 0.08 0.03 -0.04 7.74 7.89 2foaA1 GLY 82 H -0.02 -0.03 0.02 -0.55 8.43 7.86 2foaA1 GLY 82 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 2foaA1 GLY 82 HA3 -0.04 0.16 0.45 -0.51 4.01 4.07 2foaA1 THR 83 H -0.10 -0.18 -0.05 -0.55 8.28 7.39 2foaA1 THR 83 HA -0.16 0.20 0.80 -0.75 4.39 4.48 2foaA1 THR 83 HB -0.72 -0.04 0.11 -0.04 4.32 3.62 2foaA1 THR 83 HG23 -0.95 0.03 -0.26 -0.04 1.22 0.00 2foaA1 GLU 84 H -0.07 -0.25 0.10 -0.55 8.60 7.83 2foaA1 GLU 84 HA -0.13 0.39 0.55 -0.75 4.29 4.34 2foaA1 GLU 84 HB2 -0.14 -0.06 0.00 -0.04 2.09 1.85 2foaA1 GLU 84 HB3 -0.60 0.06 -0.05 -0.04 1.99 1.35 2foaA1 GLU 84 HG2 -0.13 0.06 -0.04 -0.04 2.34 2.18 2foaA1 GLU 84 HG3 -0.09 0.17 -0.16 -0.04 2.34 2.21 2foaA1 GLN 85 H -0.30 0.51 0.27 -0.55 8.47 8.41 2foaA1 GLN 85 HA -0.07 0.11 0.74 -0.75 4.36 4.39 2foaA1 GLN 85 HB2 -0.07 -0.05 0.09 -0.04 2.15 2.08 2foaA1 GLN 85 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 2foaA1 GLN 85 HG2 0.00 0.03 -0.01 -0.04 2.40 2.38 2foaA1 GLN 85 HG3 0.00 0.09 -0.38 -0.04 2.39 2.06 2foaA1 GLN 85 HE21 0.02 0.47 0.10 -0.04 6.97 7.51 2foaA1 GLN 85 HE22 0.05 0.02 -0.09 -0.04 7.69 7.64 2foaA1 TYR 86 H 0.09 0.20 0.12 -0.55 8.29 8.15 2foaA1 TYR 86 HA -0.12 0.28 1.03 -0.75 4.56 4.99 2foaA1 TYR 86 HB2 -0.13 -0.01 0.08 -0.04 3.06 2.95 2foaA1 TYR 86 HB3 -0.24 0.03 -0.04 -0.04 2.98 2.68 2foaA1 TYR 86 HD2 -0.18 0.03 -0.10 -0.04 7.15 6.86 2foaA1 TYR 86 HE2 -0.12 0.01 -0.12 -0.04 6.85 6.58 2foaA1 VAL 87 H -0.05 0.71 0.36 -0.55 8.24 8.71 2foaA1 VAL 87 HA -0.02 0.13 0.87 -0.75 4.13 4.35 2foaA1 VAL 87 HB -0.03 0.02 -0.23 -0.04 2.12 1.84 2foaA1 VAL 87 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.87 2foaA1 VAL 87 HG23 -0.04 0.11 0.06 -0.04 0.95 1.05 2foaA1 GLY 88 H -0.02 0.11 0.16 -0.55 8.43 8.13 2foaA1 GLY 88 HA2 0.01 0.18 0.69 -0.51 4.01 4.38 2foaA1 GLY 88 HA3 0.01 0.07 0.36 -0.51 4.01 3.95 2foaA1 VAL 89 H 0.08 0.37 0.21 -0.55 8.24 8.34 2foaA1 VAL 89 HA -0.03 0.11 0.84 -0.75 4.13 4.30 2foaA1 VAL 89 HB 0.14 0.03 0.09 -0.04 2.12 2.34 2foaA1 VAL 89 HG13 0.01 -0.00 -0.27 -0.04 0.97 0.67 2foaA1 VAL 89 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.65 2foaA1 GLN 90 H -0.10 0.55 0.26 -0.55 8.47 8.64 2foaA1 GLN 90 HA -0.02 0.09 0.62 -0.75 4.36 4.30 2foaA1 GLN 90 HB2 -0.08 -0.11 -0.15 -0.04 2.15 1.77 2foaA1 GLN 90 HB3 -0.15 0.10 -0.15 -0.04 2.02 1.78 2foaA1 GLN 90 HG2 -0.06 -0.01 -0.16 -0.04 2.40 2.14 2foaA1 GLN 90 HG3 -0.04 -0.04 0.03 -0.04 2.39 2.30 2foaA1 GLN 90 HE21 -0.05 0.02 0.01 -0.04 6.97 6.91 2foaA1 GLN 90 HE22 -0.04 -0.05 0.02 -0.04 7.69 7.57 2foaA1 LYS 91 H -0.12 0.38 0.21 -0.55 8.42 8.33 2foaA1 LYS 91 HA 0.00 0.18 0.75 -0.75 4.32 4.50 2foaA1 LYS 91 HB2 -0.06 0.07 -0.21 -0.04 1.87 1.63 2foaA1 LYS 91 HB3 -0.12 -0.09 0.02 -0.04 1.79 1.56 2foaA1 LYS 91 HG2 0.06 -0.01 -0.22 -0.04 1.46 1.25 2foaA1 LYS 91 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 2foaA1 LYS 91 HD2 0.02 0.02 -0.04 -0.04 1.69 1.66 2foaA1 LYS 91 HD3 0.09 -0.04 -0.07 -0.04 1.68 1.62 2foaA1 LYS 91 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.97 2foaA1 LYS 91 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 2foaA1 ILE 92 H 0.05 0.26 0.13 -0.55 8.25 8.14 2foaA1 ILE 92 HA 0.05 0.20 1.05 -0.75 4.18 4.73 2foaA1 ILE 92 HB 0.07 0.02 0.12 -0.04 1.89 2.06 2foaA1 ILE 92 HG12 -0.01 -0.00 -0.15 -0.04 1.49 1.29 2foaA1 ILE 92 HG13 0.05 -0.10 -0.42 -0.04 1.21 0.71 2foaA1 ILE 92 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 2foaA1 ILE 92 HD13 0.14 0.02 -0.06 -0.04 0.88 0.93 2foaA1 VAL 93 H 0.16 0.75 0.25 -0.55 8.24 8.85 2foaA1 VAL 93 HA 0.15 0.19 1.00 -0.75 4.13 4.72 2foaA1 VAL 93 HB 0.18 -0.08 0.19 -0.04 2.12 2.37 2foaA1 VAL 93 HG13 0.17 0.01 -0.11 -0.04 0.97 1.00 2foaA1 VAL 93 HG23 0.20 0.01 -0.17 -0.04 0.95 0.95 2foaA1 VAL 94 H 0.15 0.23 0.09 -0.55 8.24 8.15 2foaA1 VAL 94 HA 0.11 0.05 0.80 -0.75 4.13 4.34 2foaA1 VAL 94 HB 0.14 0.03 0.04 -0.04 2.12 2.29 2foaA1 VAL 94 HG13 0.09 0.05 -0.00 -0.04 0.97 1.07 2foaA1 VAL 94 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 2foaA1 HIS 95 H -0.02 0.40 0.35 -0.55 8.41 8.59 2foaA1 HIS 95 HA -0.46 0.08 0.43 -0.75 4.63 3.93 2foaA1 HIS 95 HB2 -0.79 0.06 0.21 -0.04 3.26 2.70 2foaA1 HIS 95 HB3 -0.18 0.04 0.25 -0.04 3.20 3.28 2foaA1 HIS 95 HD2 -2.38 0.00 0.01 -0.04 6.97 4.56 2foaA1 HIS 95 HE1 -0.30 0.04 0.00 -0.04 7.75 7.45 2foaA1 PRO 96 HA -0.05 0.13 0.43 -0.51 4.44 4.43 2foaA1 PRO 96 HB2 -0.68 -0.03 0.04 -0.04 2.28 1.58 2foaA1 PRO 96 HB3 -0.20 0.04 0.11 -0.04 2.02 1.93 2foaA1 PRO 96 HG2 -0.20 0.01 0.09 -0.04 2.03 1.89 2foaA1 PRO 96 HG3 -0.05 0.10 0.12 -0.04 2.03 2.15 2foaA1 PRO 96 HD2 -1.47 0.02 0.21 -0.04 3.68 2.40 2foaA1 PRO 96 HD3 -0.16 0.19 0.25 -0.04 3.65 3.89 2foaA1 TYR 97 H 0.02 0.01 -0.32 -0.55 8.29 7.45 2foaA1 TYR 97 HA -0.14 0.24 0.78 -0.75 4.56 4.68 2foaA1 TYR 97 HB2 -0.98 -0.05 -0.01 -0.04 3.06 1.97 2foaA1 TYR 97 HB3 -0.86 0.02 0.07 -0.04 2.98 2.17 2foaA1 TYR 97 HD2 -0.28 0.08 -0.12 -0.04 7.15 6.79 2foaA1 TYR 97 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.74 2foaA1 TRP 98 H 0.32 0.42 -0.26 -0.55 7.97 7.90 2foaA1 TRP 98 HA 0.13 0.06 0.38 -0.75 4.62 4.44 2foaA1 TRP 98 HB2 0.06 0.09 0.18 -0.04 3.23 3.51 2foaA1 TRP 98 HB3 0.04 0.15 0.10 -0.04 3.23 3.48 2foaA1 TRP 98 HD1 0.04 0.07 -0.15 -0.04 7.22 7.14 2foaA1 TRP 98 HE1 0.05 0.03 -0.22 -0.04 10.20 10.03 2foaA1 TRP 98 HE3 0.09 0.20 -0.27 -0.04 7.59 7.57 2foaA1 TRP 98 HZ2 0.09 0.03 -0.10 -0.04 7.44 7.42 2foaA1 TRP 98 HZ3 0.04 0.06 -0.07 -0.04 7.13 7.12 2foaA1 TRP 98 HH2 0.03 -0.00 -0.04 -0.04 7.19 7.14 2foaA1 ASN 99 H -0.64 0.26 0.05 -0.55 8.53 7.66 2foaA1 ASN 99 HA -0.47 0.17 0.82 -0.75 4.76 4.53 2foaA1 ASN 99 HB2 -0.19 0.17 -0.06 -0.04 2.88 2.76 2foaA1 ASN 99 HB3 -0.30 0.05 0.16 -0.04 2.79 2.66 2foaA1 ASN 99 HD21 -0.13 0.00 -0.08 -0.04 7.03 6.78 2foaA1 ASN 99 HD22 -0.13 0.07 -0.03 -0.04 7.74 7.61 2foaA1 THR 100 H -0.69 0.28 -0.01 -0.55 8.28 7.31 2foaA1 THR 100 HA -0.77 0.04 0.23 -0.75 4.39 3.14 2foaA1 THR 100 HB 0.02 0.06 0.04 -0.04 4.32 4.40 2foaA1 THR 100 HG23 -0.10 0.02 -0.09 -0.04 1.22 1.01 2foaA1 ASP 101 H -0.30 0.06 -0.47 -0.55 8.40 7.13 2foaA1 ASP 101 HA -0.13 0.17 0.65 -0.75 4.63 4.56 2foaA1 ASP 101 HB2 -0.14 0.01 -0.03 -0.04 2.71 2.51 2foaA1 ASP 101 HB3 -0.10 0.02 0.11 -0.04 2.70 2.69 2foaA1 ASP 102 H -0.38 0.65 -0.36 -0.55 8.40 7.76 2foaA1 ASP 102 HA -0.15 0.13 0.76 -0.75 4.63 4.62 2foaA1 ASP 102 HB2 -0.14 0.02 -0.18 -0.04 2.71 2.38 2foaA1 ASP 102 HB3 -0.16 0.04 0.18 -0.04 2.70 2.72 2foaA1 VAL 103 H -0.17 0.24 -0.03 -0.55 8.24 7.73 2foaA1 VAL 103 HA 0.12 0.11 0.41 -0.75 4.13 4.01 2foaA1 VAL 103 HB 0.03 0.07 0.08 -0.04 2.12 2.26 2foaA1 VAL 103 HG13 -0.44 0.02 -0.07 -0.04 0.97 0.43 2foaA1 VAL 103 HG23 0.22 -0.00 -0.03 -0.04 0.95 1.09 2foaA1 ALA 104 H -0.20 0.06 -0.27 -0.55 8.40 7.44 2foaA1 ALA 104 HA -0.17 0.11 0.40 -0.75 4.34 3.92 2foaA1 ALA 104 HB3 -0.17 0.04 0.07 -0.04 1.41 1.32 2foaA1 ALA 105 H -0.04 0.38 -0.55 -0.55 8.40 7.65 2foaA1 ALA 105 HA 0.00 0.09 0.52 -0.75 4.34 4.19 2foaA1 ALA 105 HB3 0.03 0.02 0.07 -0.04 1.41 1.50 2foaA1 GLY 106 H 0.09 0.36 -0.35 -0.55 8.43 7.98 2foaA1 GLY 106 HA2 0.07 0.01 0.25 -0.51 4.01 3.82 2foaA1 GLY 106 HA3 -0.18 0.08 0.58 -0.51 4.01 3.99 2foaA1 TYR 107 H -0.21 0.15 0.11 -0.55 8.29 7.79 2foaA1 TYR 107 HA -0.24 0.02 0.27 -0.75 4.56 3.85 2foaA1 TYR 107 HB2 0.29 0.27 -0.11 -0.04 3.06 3.47 2foaA1 TYR 107 HB3 0.05 -0.13 0.04 -0.04 2.98 2.89 2foaA1 TYR 107 HD2 -0.17 0.04 -0.24 -0.04 7.15 6.74 2foaA1 TYR 107 HE2 0.08 0.02 -0.03 -0.04 6.85 6.87 2foaA1 ASP 108 H 0.01 0.07 -0.34 -0.55 8.40 7.60 2foaA1 ASP 108 HA -0.72 0.09 0.57 -0.75 4.63 3.82 2foaA1 ASP 108 HB2 0.17 0.14 0.03 -0.04 2.71 3.01 2foaA1 ASP 108 HB3 -0.05 0.01 0.20 -0.04 2.70 2.82 2foaA1 ILE 109 H -0.38 0.61 0.26 -0.55 8.25 8.19 2foaA1 ILE 109 HA -0.24 0.27 0.83 -0.75 4.18 4.29 2foaA1 ILE 109 HB -0.43 0.01 -0.24 -0.04 1.89 1.18 2foaA1 ILE 109 HG12 0.13 0.01 -0.16 -0.04 1.49 1.43 2foaA1 ILE 109 HG13 -0.06 0.15 0.15 -0.04 1.21 1.40 2foaA1 ILE 109 HG23 -0.78 -0.02 -0.16 -0.04 0.93 -0.06 2foaA1 ILE 109 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2foaA1 ALA 110 H -0.05 0.67 0.27 -0.55 8.40 8.74 2foaA1 ALA 110 HA 0.22 0.22 0.81 -0.75 4.34 4.84 2foaA1 ALA 110 HB3 -0.07 -0.00 -0.29 -0.04 1.41 1.01 2foaA1 LEU 111 H 0.25 0.71 0.31 -0.55 8.37 9.09 2foaA1 LEU 111 HA 0.17 0.31 1.10 -0.75 4.35 5.17 2foaA1 LEU 111 HB2 0.11 -0.00 0.11 -0.04 1.64 1.82 2foaA1 LEU 111 HB3 0.24 0.01 -0.01 -0.04 1.64 1.83 2foaA1 LEU 111 HG 0.03 -0.05 -0.17 -0.04 1.64 1.41 2foaA1 LEU 111 HD13 -0.72 -0.01 -0.04 -0.04 0.93 0.12 2foaA1 LEU 111 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 2foaA1 LEU 112 H 0.21 0.67 0.35 -0.55 8.37 9.05 2foaA1 LEU 112 HA 0.04 0.30 1.12 -0.75 4.35 5.05 2foaA1 LEU 112 HB2 -0.00 -0.11 0.06 -0.04 1.64 1.55 2foaA1 LEU 112 HB3 -0.04 0.05 -0.07 -0.04 1.64 1.54 2foaA1 LEU 112 HG -0.01 0.02 -0.25 -0.04 1.64 1.36 2foaA1 LEU 112 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.58 2foaA1 LEU 112 HD23 -0.08 0.02 -0.29 -0.04 0.89 0.50 2foaA1 ARG 113 H -0.26 0.65 0.30 -0.55 8.46 8.60 2foaA1 ARG 113 HA -1.25 0.25 0.93 -0.75 4.34 3.52 2foaA1 ARG 113 HB2 -1.50 -0.03 0.06 -0.04 1.90 0.38 2foaA1 ARG 113 HB3 -0.49 -0.14 0.18 -0.04 1.80 1.32 2foaA1 ARG 113 HG2 -0.55 0.16 -0.13 -0.04 1.67 1.11 2foaA1 ARG 113 HG3 -1.36 0.03 0.07 -0.04 1.67 0.36 2foaA1 ARG 113 HD2 -0.34 -0.05 -0.03 -0.04 3.22 2.76 2foaA1 ARG 113 HD3 -0.26 -0.05 -0.07 -0.04 3.22 2.80 2foaA1 LEU 114 H -0.40 0.60 0.20 -0.55 8.37 8.22 2foaA1 LEU 114 HA -0.13 0.09 0.67 -0.75 4.35 4.23 2foaA1 LEU 114 HB2 -0.13 0.07 0.08 -0.04 1.64 1.62 2foaA1 LEU 114 HB3 -0.08 -0.00 0.10 -0.04 1.64 1.62 2foaA1 LEU 114 HG -0.12 0.01 -0.34 -0.04 1.64 1.14 2foaA1 LEU 114 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.80 2foaA1 LEU 114 HD23 -0.05 -0.02 -0.24 -0.04 0.89 0.53 2foaA1 ALA 115 H -0.07 0.58 0.17 -0.55 8.40 8.52 2foaA1 ALA 115 HA -0.08 0.08 0.37 -0.75 4.34 3.95 2foaA1 ALA 115 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 2foaA1 GLN 116 H -0.07 0.16 -0.21 -0.55 8.47 7.81 2foaA1 GLN 116 HA -0.05 0.16 0.69 -0.75 4.36 4.40 2foaA1 GLN 116 HB2 -0.03 -0.02 -0.11 -0.04 2.15 1.95 2foaA1 GLN 116 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 2foaA1 GLN 116 HG2 -0.02 0.12 -0.14 -0.04 2.40 2.32 2foaA1 GLN 116 HG3 -0.03 -0.21 -0.61 -0.04 2.39 1.49 2foaA1 GLN 116 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.91 2foaA1 GLN 116 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 2foaA1 SER 117 H -0.03 0.12 0.08 -0.55 8.46 8.08 2foaA1 SER 117 HA -0.03 0.19 0.47 -0.75 4.49 4.36 2foaA1 SER 117 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2foaA1 SER 117 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2foaA1 VAL 118 H -0.01 0.53 0.28 -0.55 8.24 8.49 2foaA1 VAL 118 HA -0.01 0.07 0.49 -0.75 4.13 3.93 2foaA1 VAL 118 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 2foaA1 VAL 118 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 2foaA1 VAL 118 HG23 0.01 0.05 -0.11 -0.04 0.95 0.86 2foaA1 THR 119 H 0.00 0.12 0.10 -0.55 8.28 7.96 2foaA1 THR 119 HA -0.00 0.11 0.70 -0.75 4.39 4.44 2foaA1 THR 119 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 2foaA1 THR 119 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 2foaA1 LEU 120 H -0.00 0.11 0.16 -0.55 8.37 8.09 2foaA1 LEU 120 HA -0.00 0.19 0.63 -0.75 4.35 4.41 2foaA1 LEU 120 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.66 2foaA1 LEU 120 HB3 -0.01 0.10 0.10 -0.04 1.64 1.79 2foaA1 LEU 120 HG 0.01 0.01 0.00 -0.04 1.64 1.62 2foaA1 LEU 120 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2foaA1 LEU 120 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.61 2foaA1 ASN 121 H -0.04 0.48 0.33 -0.55 8.53 8.75 2foaA1 ASN 121 HA -0.10 0.13 0.51 -0.75 4.76 4.55 2foaA1 ASN 121 HB2 -0.27 -0.19 0.23 -0.04 2.88 2.61 2foaA1 ASN 121 HB3 -0.10 0.17 -0.12 -0.04 2.79 2.70 2foaA1 ASN 121 HD21 0.08 0.08 -0.08 -0.04 7.03 7.07 2foaA1 ASN 121 HD22 -0.02 0.02 -0.15 -0.04 7.74 7.54 2foaA1 SER 122 H -0.41 0.16 0.15 -0.55 8.46 7.82 2foaA1 SER 122 HA -0.17 0.10 0.40 -0.75 4.49 4.07 2foaA1 SER 122 HB2 -0.94 0.00 0.08 -0.04 3.95 3.05 2foaA1 SER 122 HB3 -0.19 0.06 0.08 -0.04 3.93 3.83 2foaA1 TYR 123 H -0.52 -0.00 -0.21 -0.55 8.29 7.01 2foaA1 TYR 123 HA -0.00 0.29 0.90 -0.75 4.56 5.00 2foaA1 TYR 123 HB2 0.01 0.09 0.01 -0.04 3.06 3.12 2foaA1 TYR 123 HB3 0.01 -0.01 0.11 -0.04 2.98 3.05 2foaA1 TYR 123 HD2 -0.01 0.13 -0.08 -0.04 7.15 7.14 2foaA1 TYR 123 HE2 -0.01 0.03 0.01 -0.04 6.85 6.83 2foaA1 VAL 124 H -0.01 0.10 -0.25 -0.55 8.24 7.53 2foaA1 VAL 124 HA 0.08 0.36 1.04 -0.75 4.13 4.86 2foaA1 VAL 124 HB 0.03 -0.03 0.21 -0.04 2.12 2.28 2foaA1 VAL 124 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.82 2foaA1 VAL 124 HG23 0.09 -0.04 -0.24 -0.04 0.95 0.72 2foaA1 GLN 125 H 0.06 0.51 -0.01 -0.55 8.47 8.50 2foaA1 GLN 125 HA 0.02 0.10 0.79 -0.75 4.36 4.52 2foaA1 GLN 125 HB2 0.04 -0.07 -0.18 -0.04 2.15 1.90 2foaA1 GLN 125 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 2foaA1 GLN 125 HG2 -0.00 0.03 -0.51 -0.04 2.40 1.87 2foaA1 GLN 125 HG3 -0.01 -0.00 -0.12 -0.04 2.39 2.22 2foaA1 GLN 125 HE21 -0.03 -0.14 -0.07 -0.04 6.97 6.69 2foaA1 GLN 125 HE22 -0.04 0.68 0.06 -0.04 7.69 8.34 2foaA1 LEU 126 H 0.04 0.09 0.06 -0.55 8.37 8.02 2foaA1 LEU 126 HA 0.06 0.20 0.51 -0.75 4.35 4.37 2foaA1 LEU 126 HB2 0.04 -0.04 0.00 -0.04 1.64 1.60 2foaA1 LEU 126 HB3 0.05 0.17 -0.06 -0.04 1.64 1.76 2foaA1 LEU 126 HG 0.03 -0.05 -0.07 -0.04 1.64 1.51 2foaA1 LEU 126 HD13 0.04 0.03 -0.05 -0.04 0.93 0.90 2foaA1 LEU 126 HD23 0.06 -0.02 -0.54 -0.04 0.89 0.34 2foaA1 GLY 127 H 0.08 0.74 0.39 -0.55 8.43 9.09 2foaA1 GLY 127 HA2 0.12 0.03 0.59 -0.51 4.01 4.25 2foaA1 GLY 127 HA3 0.10 -0.02 0.31 -0.51 4.01 3.89 2foaA1 VAL 128 H 0.12 0.14 0.20 -0.55 8.24 8.15 2foaA1 VAL 128 HA 0.04 0.14 0.72 -0.75 4.13 4.28 2foaA1 VAL 128 HB 0.10 0.06 0.25 -0.04 2.12 2.49 2foaA1 VAL 128 HG13 0.04 0.00 -0.15 -0.04 0.97 0.82 2foaA1 VAL 128 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 2foaA1 LEU 129 H 0.01 0.18 0.17 -0.55 8.37 8.18 2foaA1 LEU 129 HA -0.04 0.18 0.82 -0.75 4.35 4.56 2foaA1 LEU 129 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.62 2foaA1 LEU 129 HB3 -0.03 0.04 0.01 -0.04 1.64 1.63 2foaA1 LEU 129 HG 0.01 0.08 -0.07 -0.04 1.64 1.61 2foaA1 LEU 129 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2foaA1 LEU 129 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.71 2foaA1 PRO 130 HA -0.08 0.07 0.40 -0.51 4.44 4.32 2foaA1 PRO 130 HB2 -0.20 0.05 -0.08 -0.04 2.28 2.01 2foaA1 PRO 130 HB3 -0.36 0.00 0.03 -0.04 2.02 1.65 2foaA1 PRO 130 HG2 -0.65 -0.06 -0.00 -0.04 2.03 1.28 2foaA1 PRO 130 HG3 -0.99 0.01 -0.23 -0.04 2.03 0.77 2foaA1 PRO 130 HD2 -0.14 0.00 0.05 -0.04 3.68 3.56 2foaA1 PRO 130 HD3 -0.16 0.35 0.23 -0.04 3.65 4.02 2foaA1 ARG 131 H -0.02 0.08 0.13 -0.55 8.46 8.10 2foaA1 ARG 131 HA -0.01 0.09 0.54 -0.75 4.34 4.20 2foaA1 ARG 131 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 2foaA1 ARG 131 HB3 -0.00 0.05 0.07 -0.04 1.80 1.87 2foaA1 ARG 131 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 2foaA1 ARG 131 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2foaA1 ARG 131 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2foaA1 ARG 131 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2foaA1 ALA 132 H -0.01 0.09 0.15 -0.55 8.40 8.09 2foaA1 ALA 132 HA -0.01 0.10 0.48 -0.75 4.34 4.16 2foaA1 ALA 132 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2foaA1 GLY 133 H -0.02 0.57 0.24 -0.55 8.43 8.67 2foaA1 GLY 133 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 2foaA1 GLY 133 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 2foaA1 THR 134 H 0.00 0.38 -0.41 -0.55 8.28 7.70 2foaA1 THR 134 HA 0.02 0.02 0.36 -0.75 4.39 4.04 2foaA1 THR 134 HB 0.05 -0.06 0.06 -0.04 4.32 4.34 2foaA1 THR 134 HG23 0.14 -0.02 -0.20 -0.04 1.22 1.10 2foaA1 ILE 135 H 0.02 0.19 0.22 -0.55 8.25 8.14 2foaA1 ILE 135 HA 0.03 0.13 0.88 -0.75 4.18 4.47 2foaA1 ILE 135 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 2foaA1 ILE 135 HG12 -0.01 0.26 -0.12 -0.04 1.49 1.58 2foaA1 ILE 135 HG13 -0.02 -0.05 0.01 -0.04 1.21 1.11 2foaA1 ILE 135 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 2foaA1 ILE 135 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 2foaA1 LEU 136 H -0.01 0.13 0.11 -0.55 8.37 8.06 2foaA1 LEU 136 HA -0.04 0.12 0.71 -0.75 4.35 4.39 2foaA1 LEU 136 HB2 -0.09 -0.04 0.04 -0.04 1.64 1.51 2foaA1 LEU 136 HB3 -0.11 0.07 0.02 -0.04 1.64 1.58 2foaA1 LEU 136 HG -0.15 -0.03 -0.11 -0.04 1.64 1.31 2foaA1 LEU 136 HD13 -0.44 0.00 -0.09 -0.04 0.93 0.36 2foaA1 LEU 136 HD23 -0.30 0.02 -0.11 -0.04 0.89 0.46 2foaA1 ALA 137 H -0.03 0.12 0.15 -0.55 8.40 8.09 2foaA1 ALA 137 HA -0.01 0.03 0.47 -0.75 4.34 4.07 2foaA1 ALA 137 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 2foaA1 ASN 138 H -0.02 0.07 0.15 -0.55 8.53 8.18 2foaA1 ASN 138 HA -0.03 -0.07 0.30 -0.75 4.76 4.21 2foaA1 ASN 138 HB2 -0.02 -0.07 0.18 -0.04 2.88 2.93 2foaA1 ASN 138 HB3 -0.02 0.07 0.08 -0.04 2.79 2.88 2foaA1 ASN 138 HD21 -0.02 0.05 0.01 -0.04 7.03 7.02 2foaA1 ASN 138 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.64 2foaA1 ASN 139 H -0.04 0.38 0.11 -0.55 8.53 8.44 2foaA1 ASN 139 HA -0.05 0.16 0.36 -0.75 4.76 4.48 2foaA1 ASN 139 HB2 -0.01 -0.07 -0.10 -0.04 2.88 2.66 2foaA1 ASN 139 HB3 -0.00 0.12 0.03 -0.04 2.79 2.90 2foaA1 ASN 139 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 2foaA1 ASN 139 HD22 0.03 0.01 0.07 -0.04 7.74 7.80 2foaA1 SER 140 H -0.06 0.06 -0.10 -0.55 8.46 7.82 2foaA1 SER 140 HA -0.01 0.17 0.58 -0.75 4.49 4.47 2foaA1 SER 140 HB2 -0.09 -0.12 0.03 -0.04 3.95 3.73 2foaA1 SER 140 HB3 -0.07 0.08 0.01 -0.04 3.93 3.90 2foaA1 PRO 141 HA 0.06 0.03 0.56 -0.51 4.44 4.58 2foaA1 PRO 141 HB2 0.29 0.00 0.04 -0.04 2.28 2.58 2foaA1 PRO 141 HB3 0.25 0.05 0.12 -0.04 2.02 2.40 2foaA1 PRO 141 HG2 0.07 -0.02 0.25 -0.04 2.03 2.29 2foaA1 PRO 141 HG3 0.07 0.04 0.13 -0.04 2.03 2.24 2foaA1 PRO 141 HD2 0.01 0.08 0.28 -0.04 3.68 4.00 2foaA1 PRO 141 HD3 0.05 0.20 0.26 -0.04 3.65 4.12 2foaA1 CYS 142 H -0.21 0.22 0.15 -0.55 8.50 8.10 2foaA1 CYS 142 HA 0.20 0.23 0.97 -0.75 4.58 5.23 2foaA1 CYS 142 HB2 -0.19 0.25 -0.08 -0.04 2.97 2.91 2foaA1 CYS 142 HB3 -0.09 -0.02 -0.15 -0.04 2.97 2.67 2foaA1 TYR 143 H 0.17 0.71 0.35 -0.55 8.29 8.97 2foaA1 TYR 143 HA -0.01 0.22 1.06 -0.75 4.56 5.07 2foaA1 TYR 143 HB2 -0.21 -0.03 0.05 -0.04 3.06 2.83 2foaA1 TYR 143 HB3 -0.25 0.05 -0.09 -0.04 2.98 2.66 2foaA1 TYR 143 HD2 0.22 -0.02 -0.30 -0.04 7.15 7.01 2foaA1 TYR 143 HE2 0.24 -0.00 -0.13 -0.04 6.85 6.92 2foaA1 ILE 144 H -0.02 0.51 0.29 -0.55 8.25 8.49 2foaA1 ILE 144 HA -0.11 0.23 1.01 -0.75 4.18 4.56 2foaA1 ILE 144 HB 0.07 -0.05 -0.04 -0.04 1.89 1.84 2foaA1 ILE 144 HG12 0.00 0.09 -0.19 -0.04 1.49 1.35 2foaA1 ILE 144 HG13 0.11 0.15 0.06 -0.04 1.21 1.49 2foaA1 ILE 144 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 2foaA1 ILE 144 HD13 0.14 -0.03 -0.14 -0.04 0.88 0.80 2foaA1 THR 145 H -0.17 0.40 0.28 -0.55 8.28 8.25 2foaA1 THR 145 HA -0.24 0.40 1.07 -0.75 4.39 4.87 2foaA1 THR 145 HB -0.42 0.01 0.10 -0.04 4.32 3.97 2foaA1 THR 145 HG23 -1.26 -0.02 -0.20 -0.04 1.22 -0.30 2foaA1 GLY 146 H -0.34 0.52 0.35 -0.55 8.43 8.43 2foaA1 GLY 146 HA2 -0.27 0.05 0.41 -0.51 4.01 3.68 2foaA1 GLY 146 HA3 -0.06 0.06 0.59 -0.51 4.01 4.09 2foaA1 TRP 147 H 0.27 0.22 0.10 -0.55 7.97 8.00 2foaA1 TRP 147 HA -0.08 0.21 0.73 -0.75 4.62 4.72 2foaA1 TRP 147 HB2 -0.66 -0.00 0.01 -0.04 3.23 2.54 2foaA1 TRP 147 HB3 -0.32 0.12 0.12 -0.04 3.23 3.11 2foaA1 TRP 147 HD1 -0.13 0.10 -0.62 -0.04 7.22 6.52 2foaA1 TRP 147 HE1 -0.14 0.38 -0.08 -0.04 10.20 10.33 2foaA1 TRP 147 HE3 0.02 0.04 -0.02 -0.04 7.59 7.59 2foaA1 TRP 147 HZ2 0.02 0.04 -0.50 -0.04 7.44 6.96 2foaA1 TRP 147 HZ3 0.09 0.19 -0.38 -0.04 7.13 6.99 2foaA1 TRP 147 HH2 0.06 0.08 -0.25 -0.04 7.19 7.04 2foaA1 GLY 148 H 0.11 -0.04 -0.39 -0.55 8.43 7.57 2foaA1 GLY 148 HA2 0.18 0.00 0.28 -0.51 4.01 3.96 2foaA1 GLY 148 HA3 0.12 -0.03 -0.03 -0.51 4.01 3.56 2foaA1 LEU 149 H 0.10 0.50 0.03 -0.55 8.37 8.45 2foaA1 LEU 149 HA 0.07 0.18 -0.07 -0.75 4.35 3.78 2foaA1 LEU 149 HB2 0.06 -0.14 -0.10 -0.04 1.64 1.42 2foaA1 LEU 149 HB3 0.06 -0.02 -0.10 -0.04 1.64 1.53 2foaA1 LEU 149 HG 0.09 0.13 0.00 -0.04 1.64 1.82 2foaA1 LEU 149 HD13 0.06 -0.05 -0.03 -0.04 0.93 0.87 2foaA1 LEU 149 HD23 0.08 0.02 -0.36 -0.04 0.89 0.59 2foaA1 THR 150 H 0.05 0.31 0.16 -0.55 8.28 8.24 2foaA1 THR 150 HA 0.03 0.50 0.51 -0.75 4.39 4.68 2foaA1 THR 150 HB 0.03 -0.09 0.17 -0.04 4.32 4.39 2foaA1 THR 150 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 2foaA1 ARG 151 H 0.04 0.14 -0.20 -0.55 8.46 7.89 2foaA1 ARG 151 HA 0.03 0.12 0.49 -0.75 4.34 4.22 2foaA1 ARG 151 HB2 0.03 -0.10 -0.08 -0.04 1.90 1.70 2foaA1 ARG 151 HB3 0.02 0.10 -0.02 -0.04 1.80 1.87 2foaA1 ARG 151 HG2 0.02 0.10 0.17 -0.04 1.67 1.93 2foaA1 ARG 151 HG3 0.03 -0.03 -0.26 -0.04 1.67 1.37 2foaA1 ARG 151 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2foaA1 ARG 151 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2foaA1 THR 152 H 0.03 0.17 0.08 -0.55 8.28 8.01 2foaA1 THR 152 HA 0.04 -0.04 0.43 -0.75 4.39 4.06 2foaA1 THR 152 HB 0.02 0.10 0.13 -0.04 4.32 4.53 2foaA1 THR 152 HG23 0.03 0.06 -0.03 -0.04 1.22 1.23 2foaA1 ASN 153 H 0.04 0.05 0.20 -0.55 8.53 8.27 2foaA1 ASN 153 HA 0.04 0.01 0.35 -0.75 4.76 4.40 2foaA1 ASN 153 HB2 0.02 0.17 -0.12 -0.04 2.88 2.91 2foaA1 ASN 153 HB3 0.03 0.01 0.22 -0.04 2.79 3.01 2foaA1 ASN 153 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 2foaA1 ASN 153 HD22 0.02 0.04 -0.12 -0.04 7.74 7.64 2foaA1 GLY 154 H 0.04 0.30 -0.35 -0.55 8.43 7.88 2foaA1 GLY 154 HA2 0.03 0.19 0.64 -0.51 4.01 4.36 2foaA1 GLY 154 HA3 0.04 -0.09 0.27 -0.51 4.01 3.71 2foaA1 GLN 155 H 0.04 0.15 0.16 -0.55 8.47 8.28 2foaA1 GLN 155 HA 0.06 0.20 0.90 -0.75 4.36 4.76 2foaA1 GLN 155 HB2 0.05 0.01 0.09 -0.04 2.15 2.25 2foaA1 GLN 155 HB3 0.04 0.04 -0.10 -0.04 2.02 1.96 2foaA1 GLN 155 HG2 0.04 -0.09 0.01 -0.04 2.40 2.31 2foaA1 GLN 155 HG3 0.04 0.14 -0.13 -0.04 2.39 2.40 2foaA1 GLN 155 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 2foaA1 GLN 155 HE22 0.03 0.06 -0.03 -0.04 7.69 7.72 2foaA1 LEU 156 H 0.07 0.09 0.09 -0.55 8.37 8.07 2foaA1 LEU 156 HA 0.09 0.10 0.07 -0.75 4.35 3.86 2foaA1 LEU 156 HB2 0.07 -0.10 -0.00 -0.04 1.64 1.56 2foaA1 LEU 156 HB3 0.08 0.27 0.07 -0.04 1.64 2.02 2foaA1 LEU 156 HG 0.12 -0.10 0.05 -0.04 1.64 1.66 2foaA1 LEU 156 HD13 0.15 0.01 0.00 -0.04 0.93 1.06 2foaA1 LEU 156 HD23 0.20 0.00 -0.08 -0.04 0.89 0.97 2foaA1 ALA 157 H 0.11 0.59 0.07 -0.55 8.40 8.62 2foaA1 ALA 157 HA 0.06 0.02 0.65 -0.75 4.34 4.31 2foaA1 ALA 157 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2foaA1 GLN 158 H 0.06 0.11 0.17 -0.55 8.47 8.26 2foaA1 GLN 158 HA 0.05 0.10 0.59 -0.75 4.36 4.34 2foaA1 GLN 158 HB2 0.04 0.01 0.14 -0.04 2.15 2.29 2foaA1 GLN 158 HB3 0.03 -0.11 0.03 -0.04 2.02 1.93 2foaA1 GLN 158 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 2foaA1 GLN 158 HG3 0.03 0.07 0.02 -0.04 2.39 2.47 2foaA1 GLN 158 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 2foaA1 GLN 158 HE22 0.02 0.03 -0.02 -0.04 7.69 7.69 2foaA1 THR 159 H 0.06 0.07 0.04 -0.55 8.28 7.91 2foaA1 THR 159 HA 0.03 0.39 1.09 -0.75 4.39 5.15 2foaA1 THR 159 HB -0.33 0.07 0.02 -0.04 4.32 4.04 2foaA1 THR 159 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 2foaA1 LEU 160 H -0.22 0.29 0.20 -0.55 8.37 8.09 2foaA1 LEU 160 HA -1.15 0.06 0.30 -0.75 4.35 2.81 2foaA1 LEU 160 HB2 -0.49 0.06 0.11 -0.04 1.64 1.27 2foaA1 LEU 160 HB3 -0.09 -0.07 0.12 -0.04 1.64 1.57 2foaA1 LEU 160 HG -0.33 0.07 -0.17 -0.04 1.64 1.16 2foaA1 LEU 160 HD13 -1.50 0.01 -0.07 -0.04 0.93 -0.67 2foaA1 LEU 160 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 2foaA1 GLN 161 H -0.38 0.52 0.36 -0.55 8.47 8.42 2foaA1 GLN 161 HA -0.05 0.16 0.91 -0.75 4.36 4.62 2foaA1 GLN 161 HB2 -0.09 0.10 0.07 -0.04 2.15 2.19 2foaA1 GLN 161 HB3 -0.03 -0.07 -0.04 -0.04 2.02 1.84 2foaA1 GLN 161 HG2 -0.07 0.17 -0.02 -0.04 2.40 2.44 2foaA1 GLN 161 HG3 -0.02 0.09 -0.05 -0.04 2.39 2.37 2foaA1 GLN 161 HE21 0.01 -0.13 -0.14 -0.04 6.97 6.68 2foaA1 GLN 161 HE22 -0.02 0.21 -0.25 -0.04 7.69 7.59 2foaA1 GLN 162 H 0.02 0.60 0.37 -0.55 8.47 8.91 2foaA1 GLN 162 HA -0.07 0.39 0.98 -0.75 4.36 4.90 2foaA1 GLN 162 HB2 0.10 -0.03 0.02 -0.04 2.15 2.20 2foaA1 GLN 162 HB3 0.05 -0.03 -0.13 -0.04 2.02 1.87 2foaA1 GLN 162 HG2 0.13 0.13 -0.13 -0.04 2.40 2.49 2foaA1 GLN 162 HG3 0.18 -0.05 -0.19 -0.04 2.39 2.29 2foaA1 GLN 162 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 2foaA1 GLN 162 HE22 0.18 -0.02 -0.13 -0.04 7.69 7.68 2foaA1 ALA 163 H 0.08 0.48 0.27 -0.55 8.40 8.69 2foaA1 ALA 163 HA 0.14 0.11 0.72 -0.75 4.34 4.55 2foaA1 ALA 163 HB3 0.04 0.02 -0.18 -0.04 1.41 1.25 2foaA1 TYR 164 H 0.16 0.17 0.14 -0.55 8.29 8.21 2foaA1 TYR 164 HA -0.86 0.12 0.62 -0.75 4.56 3.69 2foaA1 TYR 164 HB2 -0.20 -0.00 0.12 -0.04 3.06 2.94 2foaA1 TYR 164 HB3 -0.10 -0.00 0.19 -0.04 2.98 3.03 2foaA1 TYR 164 HD2 -0.56 0.01 0.00 -0.04 7.15 6.57 2foaA1 TYR 164 HE2 -0.07 -0.04 -0.00 -0.04 6.85 6.70 2foaA1 LEU 165 H -0.50 0.76 0.29 -0.55 8.37 8.37 2foaA1 LEU 165 HA -0.27 0.13 0.82 -0.75 4.35 4.28 2foaA1 LEU 165 HB2 -0.10 0.04 -0.26 -0.04 1.64 1.27 2foaA1 LEU 165 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.37 2foaA1 LEU 165 HG -0.01 -0.05 -0.53 -0.04 1.64 1.01 2foaA1 LEU 165 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.68 2foaA1 LEU 165 HD23 0.15 -0.02 -0.18 -0.04 0.89 0.80 2foaA1 PRO 166 HA -0.29 0.28 0.58 -0.51 4.44 4.51 2foaA1 PRO 166 HB2 -0.13 0.03 -0.03 -0.04 2.28 2.10 2foaA1 PRO 166 HB3 -0.32 0.03 -0.03 -0.04 2.02 1.67 2foaA1 PRO 166 HG2 -0.15 -0.01 0.07 -0.04 2.03 1.90 2foaA1 PRO 166 HG3 -0.18 0.06 0.03 -0.04 2.03 1.90 2foaA1 PRO 166 HD2 -0.35 0.09 0.14 -0.04 3.68 3.52 2foaA1 PRO 166 HD3 -1.26 0.12 -0.06 -0.04 3.65 2.40 2foaA1 THR 167 H -0.12 0.33 0.24 -0.55 8.28 8.19 2foaA1 THR 167 HA -0.07 0.22 0.67 -0.75 4.39 4.44 2foaA1 THR 167 HB -0.06 0.05 0.04 -0.04 4.32 4.31 2foaA1 THR 167 HG23 -0.13 0.04 -0.03 -0.04 1.22 1.06 2foaA1 VAL 168 H -0.02 0.73 0.18 -0.55 8.24 8.58 2foaA1 VAL 168 HA -0.05 0.04 0.78 -0.75 4.13 4.15 2foaA1 VAL 168 HB 0.01 -0.03 0.00 -0.04 2.12 2.06 2foaA1 VAL 168 HG13 -0.26 0.01 -0.11 -0.04 0.97 0.57 2foaA1 VAL 168 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 2foaA1 ASP 169 H -0.05 0.06 0.10 -0.55 8.40 7.96 2foaA1 ASP 169 HA 0.01 0.18 0.39 -0.75 4.63 4.46 2foaA1 ASP 169 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 2foaA1 ASP 169 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 2foaA1 TYR 170 H 0.14 0.20 0.19 -0.55 8.29 8.27 2foaA1 TYR 170 HA -0.02 0.14 0.34 -0.75 4.56 4.27 2foaA1 TYR 170 HB2 -0.02 0.12 0.16 -0.04 3.06 3.28 2foaA1 TYR 170 HB3 -0.02 -0.06 0.15 -0.04 2.98 3.00 2foaA1 TYR 170 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.97 2foaA1 TYR 170 HE2 0.00 0.10 -0.21 -0.04 6.85 6.70 2foaA1 ALA 171 H 0.02 0.07 -0.12 -0.55 8.40 7.82 2foaA1 ALA 171 HA -0.25 0.11 0.30 -0.75 4.34 3.75 2foaA1 ALA 171 HB3 -0.04 0.00 0.03 -0.04 1.41 1.37 2foaA1 ILE 172 H -0.13 0.04 -0.33 -0.55 8.25 7.28 2foaA1 ILE 172 HA -0.18 0.08 0.48 -0.75 4.18 3.82 2foaA1 ILE 172 HB -0.24 0.02 0.04 -0.04 1.89 1.67 2foaA1 ILE 172 HG12 -0.11 0.05 -0.02 -0.04 1.49 1.37 2foaA1 ILE 172 HG13 -0.10 -0.11 -0.01 -0.04 1.21 0.95 2foaA1 ILE 172 HG23 -0.61 0.02 -0.12 -0.04 0.93 0.18 2foaA1 ILE 172 HD13 -0.08 -0.01 0.02 -0.04 0.88 0.77 2foaA1 CYS 173 H -0.17 0.70 -0.06 -0.55 8.50 8.42 2foaA1 CYS 173 HA -0.17 0.03 0.38 -0.75 4.58 4.06 2foaA1 CYS 173 HB2 -0.02 0.10 -0.05 -0.04 2.97 2.96 2foaA1 CYS 173 HB3 0.03 0.01 -0.06 -0.04 2.97 2.92 2foaA1 SER 174 H -0.23 0.63 -0.25 -0.55 8.46 8.06 2foaA1 SER 174 HA 0.05 0.24 0.74 -0.75 4.49 4.76 2foaA1 SER 174 HB2 -0.17 0.00 0.05 -0.04 3.95 3.78 2foaA1 SER 174 HB3 -0.37 -0.06 -0.04 -0.04 3.93 3.42 2foaA1 SER 175 H -0.05 0.32 -0.51 -0.55 8.46 7.67 2foaA1 SER 175 HA -0.02 0.10 0.54 -0.75 4.49 4.35 2foaA1 SER 175 HB2 0.02 -0.12 0.19 -0.04 3.95 3.99 2foaA1 SER 175 HB3 -0.05 0.20 0.21 -0.04 3.93 4.25 2foaA1 SER 176 H 0.03 0.14 0.16 -0.55 8.46 8.25 2foaA1 SER 176 HA 0.04 0.12 0.38 -0.75 4.49 4.28 2foaA1 SER 176 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 2foaA1 SER 176 HB3 0.02 0.00 0.12 -0.04 3.93 4.03 2foaA1 SER 177 H 0.10 -0.02 -0.28 -0.55 8.46 7.72 2foaA1 SER 177 HA -0.03 0.13 0.52 -0.75 4.49 4.36 2foaA1 SER 177 HB2 0.26 -0.01 0.00 -0.04 3.95 4.16 2foaA1 SER 177 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 2foaA1 TYR 178 H 0.21 0.17 -0.53 -0.55 8.29 7.59 2foaA1 TYR 178 HA -0.12 0.42 1.07 -0.75 4.56 5.16 2foaA1 TYR 178 HB2 0.04 0.06 0.21 -0.04 3.06 3.33 2foaA1 TYR 178 HB3 0.06 -0.02 0.25 -0.04 2.98 3.22 2foaA1 TYR 178 HD2 0.01 -0.11 -0.20 -0.04 7.15 6.81 2foaA1 TYR 178 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.71 2foaA1 TRP 179 H 0.42 0.47 0.30 -0.55 7.97 8.61 2foaA1 TRP 179 HA 0.08 0.14 0.76 -0.75 4.62 4.85 2foaA1 TRP 179 HB2 0.10 0.21 0.14 -0.04 3.23 3.63 2foaA1 TRP 179 HB3 0.12 -0.15 -0.03 -0.04 3.23 3.12 2foaA1 TRP 179 HD1 0.10 -0.04 -0.05 -0.04 7.22 7.19 2foaA1 TRP 179 HE1 0.02 0.52 -0.19 -0.04 10.20 10.50 2foaA1 TRP 179 HE3 0.13 -0.03 0.03 -0.04 7.59 7.68 2foaA1 TRP 179 HZ2 0.09 -0.02 -0.15 -0.04 7.44 7.33 2foaA1 TRP 179 HZ3 0.10 -0.05 -0.04 -0.04 7.13 7.10 2foaA1 TRP 179 HH2 0.20 -0.06 -0.34 -0.04 7.19 6.95 2foaA1 GLY 180 H 0.20 0.30 -0.12 -0.55 8.43 8.26 2foaA1 GLY 180 HA2 0.08 0.17 -0.02 -0.51 4.01 3.73 2foaA1 GLY 180 HA3 0.12 -0.02 0.36 -0.51 4.01 3.96 2foaA1 SER 181 H 0.08 0.10 0.16 -0.55 8.46 8.26 2foaA1 SER 181 HA 0.08 0.16 0.46 -0.75 4.49 4.44 2foaA1 SER 181 HB2 0.05 0.00 0.14 -0.04 3.95 4.11 2foaA1 SER 181 HB3 0.05 -0.03 0.12 -0.04 3.93 4.03 2foaA1 THR 182 H 0.19 0.31 -0.55 -0.55 8.28 7.69 2foaA1 THR 182 HA 0.07 0.02 0.43 -0.75 4.39 4.15 2foaA1 THR 182 HB 0.43 0.17 0.02 -0.04 4.32 4.90 2foaA1 THR 182 HG23 -0.00 -0.04 -0.06 -0.04 1.22 1.08 2foaA1 VAL 183 H 0.15 0.34 -0.33 -0.55 8.24 7.84 2foaA1 VAL 183 HA 0.04 0.09 0.72 -0.75 4.13 4.23 2foaA1 VAL 183 HB 0.13 0.11 -0.10 -0.04 2.12 2.22 2foaA1 VAL 183 HG13 0.12 -0.05 -0.28 -0.04 0.97 0.73 2foaA1 VAL 183 HG23 -0.22 -0.02 -0.17 -0.04 0.95 0.50 2foaA1 LYS 184 H 0.05 0.10 0.10 -0.55 8.42 8.11 2foaA1 LYS 184 HA 0.14 0.27 0.88 -0.75 4.32 4.86 2foaA1 LYS 184 HB2 -0.04 -0.04 -0.01 -0.04 1.87 1.74 2foaA1 LYS 184 HB3 -0.07 -0.14 0.11 -0.04 1.79 1.65 2foaA1 LYS 184 HG2 0.04 0.07 -0.12 -0.04 1.46 1.40 2foaA1 LYS 184 HG3 0.02 0.22 -0.20 -0.04 1.46 1.46 2foaA1 LYS 184 HD2 -0.06 0.10 -0.08 -0.04 1.69 1.61 2foaA1 LYS 184 HD3 -0.04 -0.11 0.01 -0.04 1.68 1.49 2foaA1 LYS 184 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2foaA1 LYS 184 HE3 0.00 0.12 -0.01 -0.04 2.99 3.07 2foaA1 ASN 185 H -0.27 0.21 0.15 -0.55 8.53 8.08 2foaA1 ASN 185 HA -0.68 0.11 0.46 -0.75 4.76 3.89 2foaA1 ASN 185 HB2 -0.78 0.02 0.14 -0.04 2.88 2.22 2foaA1 ASN 185 HB3 -0.31 0.02 0.07 -0.04 2.79 2.53 2foaA1 ASN 185 HD21 -0.16 0.01 0.03 -0.04 7.03 6.87 2foaA1 ASN 185 HD22 -0.19 0.01 0.01 -0.04 7.74 7.53 2foaA1 SER 186 H -0.14 0.04 -0.48 -0.55 8.46 7.33 2foaA1 SER 186 HA -0.13 0.15 0.65 -0.75 4.49 4.42 2foaA1 SER 186 HB2 -0.15 -0.04 0.19 -0.04 3.95 3.92 2foaA1 SER 186 HB3 -0.20 0.03 0.07 -0.04 3.93 3.79 2foaA1 MET 187 H -0.06 0.39 -0.44 -0.55 8.47 7.81 2foaA1 MET 187 HA 0.01 0.09 1.08 -0.75 4.52 4.94 2foaA1 MET 187 HB2 -0.01 0.10 0.03 -0.04 2.15 2.22 2foaA1 MET 187 HB3 -0.07 0.05 0.07 -0.04 2.03 2.03 2foaA1 MET 187 HG2 -0.00 -0.01 -0.12 -0.04 2.63 2.46 2foaA1 MET 187 HG3 -0.02 -0.18 -0.36 -0.04 2.56 1.96 2foaA1 MET 187 HE3 0.08 0.04 -0.09 -0.04 2.10 2.09 2foaA1 VAL 188 H 0.06 0.69 0.26 -0.55 8.24 8.70 2foaA1 VAL 188 HA 0.03 0.16 0.91 -0.75 4.13 4.47 2foaA1 VAL 188 HB 0.02 -0.06 -0.07 -0.04 2.12 1.97 2foaA1 VAL 188 HG13 -0.08 -0.00 -0.21 -0.04 0.97 0.64 2foaA1 VAL 188 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.77 2foaA1 CYS 189 H 0.04 0.22 0.16 -0.55 8.50 8.37 2foaA1 CYS 189 HA 0.13 0.35 0.97 -0.75 4.58 5.27 2foaA1 CYS 189 HB2 0.06 0.11 0.11 -0.04 2.97 3.21 2foaA1 CYS 189 HB3 0.15 0.03 -0.05 -0.04 2.97 3.06 2foaA1 ALA 190 H 0.22 0.59 0.18 -0.55 8.40 8.85 2foaA1 ALA 190 HA -0.00 0.14 0.66 -0.75 4.34 4.38 2foaA1 ALA 190 HB3 -0.05 0.04 -0.26 -0.04 1.41 1.10 2foaA1 GLY 191 H -0.03 0.74 0.10 -0.55 8.43 8.69 2foaA1 GLY 191 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 2foaA1 GLY 191 HA3 0.04 0.08 0.75 -0.51 4.01 4.36 2foaA1 GLY 192 H 0.05 0.26 0.25 -0.55 8.43 8.44 2foaA1 GLY 192 HA2 0.04 0.17 0.19 -0.51 4.01 3.90 2foaA1 GLY 192 HA3 0.09 0.19 0.62 -0.51 4.01 4.40 2foaA1 ASP 193 H 0.02 0.12 -0.05 -0.55 8.40 7.94 2foaA1 ASP 193 HA 0.01 0.20 0.51 -0.75 4.63 4.60 2foaA1 ASP 193 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 2foaA1 ASP 193 HB3 0.02 0.07 0.05 -0.04 2.70 2.79 2foaA1 GLY 194 H -0.00 0.04 -0.72 -0.55 8.43 7.21 2foaA1 GLY 194 HA2 -0.01 -0.03 -0.25 -0.51 4.01 3.20 2foaA1 GLY 194 HA3 -0.02 0.14 0.27 -0.51 4.01 3.90 2foaA1 VAL 195 H 0.01 -0.12 -0.61 -0.55 8.24 6.97 2foaA1 VAL 195 HA 0.01 0.25 0.90 -0.75 4.13 4.54 2foaA1 VAL 195 HB 0.02 -0.05 0.00 -0.04 2.12 2.05 2foaA1 VAL 195 HG13 0.02 0.01 -0.07 -0.04 0.97 0.90 2foaA1 VAL 195 HG23 0.01 0.05 -0.13 -0.04 0.95 0.85 2foaA1 ARG 196 H 0.02 -0.11 0.05 -0.55 8.46 7.86 2foaA1 ARG 196 HA 0.03 0.55 0.87 -0.75 4.34 5.04 2foaA1 ARG 196 HB2 0.02 -0.14 0.09 -0.04 1.90 1.83 2foaA1 ARG 196 HB3 0.02 0.03 -0.05 -0.04 1.80 1.76 2foaA1 ARG 196 HG2 0.04 0.35 0.04 -0.04 1.67 2.06 2foaA1 ARG 196 HG3 0.03 -0.18 -0.18 -0.04 1.67 1.30 2foaA1 ARG 196 HD2 0.06 -0.01 0.05 -0.04 3.22 3.28 2foaA1 ARG 196 HD3 0.07 0.05 0.08 -0.04 3.22 3.38 2foaA1 SER 197 H 0.03 0.61 0.20 -0.55 8.46 8.75 2foaA1 SER 197 HA 0.04 -0.01 0.36 -0.75 4.49 4.13 2foaA1 SER 197 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 2foaA1 SER 197 HB3 0.04 0.02 -0.26 -0.04 3.93 3.69 2foaA1 GLY 198 H 0.02 0.09 0.11 -0.55 8.43 8.09 2foaA1 GLY 198 HA2 0.02 0.20 0.59 -0.51 4.01 4.31 2foaA1 GLY 198 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.70 2foaA1 CYS 199 H 0.03 0.28 0.09 -0.55 8.50 8.35 2foaA1 CYS 199 HA 0.04 0.08 0.44 -0.75 4.58 4.39 2foaA1 CYS 199 HB2 0.04 0.07 -0.59 -0.04 2.97 2.45 2foaA1 CYS 199 HB3 0.06 0.18 -0.22 -0.04 2.97 2.95 2foaA1 GLN 200 H 0.07 0.14 0.08 -0.55 8.47 8.21 2foaA1 GLN 200 HA 0.10 0.00 0.40 -0.75 4.36 4.10 2foaA1 GLN 200 HB2 0.08 -0.02 0.12 -0.04 2.15 2.29 2foaA1 GLN 200 HB3 0.10 0.11 0.03 -0.04 2.02 2.22 2foaA1 GLN 200 HG2 0.07 0.08 0.05 -0.04 2.40 2.55 2foaA1 GLN 200 HG3 0.07 0.03 0.06 -0.04 2.39 2.51 2foaA1 GLN 200 HE21 0.06 0.06 -0.06 -0.04 6.97 6.99 2foaA1 GLN 200 HE22 0.06 0.05 -0.02 -0.04 7.69 7.74 2foaA1 GLY 201 H 0.13 0.14 0.25 -0.55 8.43 8.41 2foaA1 GLY 201 HA2 0.21 0.30 0.31 -0.51 4.01 4.31 2foaA1 GLY 201 HA3 0.24 0.15 0.76 -0.51 4.01 4.64 2foaA1 ASP 202 H 0.12 0.54 -0.06 -0.55 8.40 8.45 2foaA1 ASP 202 HA 0.15 0.08 0.77 -0.75 4.63 4.88 2foaA1 ASP 202 HB2 0.04 -0.00 0.08 -0.04 2.71 2.79 2foaA1 ASP 202 HB3 0.04 0.02 0.05 -0.04 2.70 2.76 2foaA1 SER 203 H 0.10 -0.06 0.00 -0.55 8.46 7.96 2foaA1 SER 203 HA 0.04 0.07 0.27 -0.75 4.49 4.12 2foaA1 SER 203 HB2 0.09 0.04 0.09 -0.04 3.95 4.12 2foaA1 SER 203 HB3 0.02 0.05 0.02 -0.04 3.93 3.97 2foaA1 GLY 204 H -0.04 0.77 0.30 -0.55 8.43 8.91 2foaA1 GLY 204 HA2 -0.10 -0.07 0.40 -0.51 4.01 3.73 2foaA1 GLY 204 HA3 -0.10 0.12 0.64 -0.51 4.01 4.17 2foaA1 GLY 205 H 0.03 0.42 -0.44 -0.55 8.43 7.90 2foaA1 GLY 205 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 2foaA1 GLY 205 HA3 0.04 0.18 0.43 -0.51 4.01 4.15 2foaA1 PRO 206 HA -0.10 0.42 0.84 -0.51 4.44 5.09 2foaA1 PRO 206 HB2 -0.64 -0.03 -0.07 -0.04 2.28 1.50 2foaA1 PRO 206 HB3 -0.14 0.04 0.03 -0.04 2.02 1.90 2foaA1 PRO 206 HG2 -0.42 -0.03 0.08 -0.04 2.03 1.62 2foaA1 PRO 206 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 2foaA1 PRO 206 HD2 -0.04 0.14 0.32 -0.04 3.68 4.06 2foaA1 PRO 206 HD3 -0.00 0.23 0.16 -0.04 3.65 4.00 2foaA1 LEU 207 H -0.23 0.30 0.22 -0.55 8.37 8.12 2foaA1 LEU 207 HA -0.30 0.22 0.76 -0.75 4.35 4.28 2foaA1 LEU 207 HB2 -1.02 0.01 -0.14 -0.04 1.64 0.45 2foaA1 LEU 207 HB3 -0.41 -0.19 0.14 -0.04 1.64 1.13 2foaA1 LEU 207 HG -0.31 -0.00 -0.34 -0.04 1.64 0.95 2foaA1 LEU 207 HD13 -0.46 0.06 -0.25 -0.04 0.93 0.24 2foaA1 LEU 207 HD23 -0.83 -0.00 -0.25 -0.04 0.89 -0.23 2foaA1 HIS 208 H -0.18 0.74 0.23 -0.55 8.41 8.66 2foaA1 HIS 208 HA 0.11 0.18 0.74 -0.75 4.63 4.91 2foaA1 HIS 208 HB2 -0.13 -0.06 0.14 -0.04 3.26 3.18 2foaA1 HIS 208 HB3 0.27 0.00 -0.05 -0.04 3.20 3.38 2foaA1 HIS 208 HD2 -0.93 0.09 -0.14 -0.04 6.97 5.95 2foaA1 HIS 208 HE1 0.08 -0.02 -0.07 -0.04 7.75 7.70 2foaA1 CYS 209 H 0.30 0.68 0.42 -0.55 8.50 9.35 2foaA1 CYS 209 HA 0.22 0.25 1.21 -0.75 4.58 5.51 2foaA1 CYS 209 HB2 -0.22 -0.03 0.06 -0.04 2.97 2.73 2foaA1 CYS 209 HB3 -0.15 0.08 -0.08 -0.04 2.97 2.78 2foaA1 LEU 210 H 0.12 0.56 0.23 -0.55 8.37 8.73 2foaA1 LEU 210 HA -0.33 0.12 0.40 -0.75 4.35 3.78 2foaA1 LEU 210 HB2 -0.36 -0.00 -0.01 -0.04 1.64 1.22 2foaA1 LEU 210 HB3 -0.03 0.03 0.18 -0.04 1.64 1.78 2foaA1 LEU 210 HG -0.13 -0.10 -0.30 -0.04 1.64 1.07 2foaA1 LEU 210 HD13 -0.50 0.02 -0.35 -0.04 0.93 0.07 2foaA1 LEU 210 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 2foaA1 VAL 211 H -0.06 0.83 0.32 -0.55 8.24 8.78 2foaA1 VAL 211 HA -0.03 0.10 0.90 -0.75 4.13 4.34 2foaA1 VAL 211 HB 0.10 0.06 0.08 -0.04 2.12 2.32 2foaA1 VAL 211 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2foaA1 VAL 211 HG23 -0.03 0.01 -0.31 -0.04 0.95 0.58 2foaA1 ASN 212 H -0.02 0.16 0.12 -0.55 8.53 8.24 2foaA1 ASN 212 HA -0.02 0.03 0.35 -0.75 4.76 4.37 2foaA1 ASN 212 HB2 0.01 0.13 -0.21 -0.04 2.88 2.77 2foaA1 ASN 212 HB3 -0.00 0.03 0.24 -0.04 2.79 3.01 2foaA1 ASN 212 HD21 0.01 0.00 -0.00 -0.04 7.03 6.99 2foaA1 ASN 212 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2foaA1 GLY 213 H -0.06 0.04 -0.26 -0.55 8.43 7.60 2foaA1 GLY 213 HA2 -0.07 -0.02 0.25 -0.51 4.01 3.66 2foaA1 GLY 213 HA3 -0.04 0.12 0.41 -0.51 4.01 4.00 2foaA1 GLN 214 H -0.06 0.51 -0.44 -0.55 8.47 7.94 2foaA1 GLN 214 HA -0.05 0.17 0.92 -0.75 4.36 4.65 2foaA1 GLN 214 HB2 0.05 0.01 0.03 -0.04 2.15 2.20 2foaA1 GLN 214 HB3 0.01 0.03 -0.12 -0.04 2.02 1.89 2foaA1 GLN 214 HG2 0.01 0.14 -0.01 -0.04 2.40 2.50 2foaA1 GLN 214 HG3 0.04 -0.05 -0.25 -0.04 2.39 2.10 2foaA1 GLN 214 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.87 2foaA1 GLN 214 HE22 0.03 -0.02 -0.08 -0.04 7.69 7.59 2foaA1 TYR 215 H 0.17 0.16 0.11 -0.55 8.29 8.19 2foaA1 TYR 215 HA 0.17 0.19 0.54 -0.75 4.56 4.70 2foaA1 TYR 215 HB2 0.15 0.02 0.11 -0.04 3.06 3.30 2foaA1 TYR 215 HB3 0.33 -0.02 -0.10 -0.04 2.98 3.14 2foaA1 TYR 215 HD2 0.15 -0.01 -0.27 -0.04 7.15 6.99 2foaA1 TYR 215 HE2 0.18 0.02 -0.13 -0.04 6.85 6.88 2foaA1 ALA 216 H 0.29 0.57 0.38 -0.55 8.40 9.10 2foaA1 ALA 216 HA 0.17 0.19 0.90 -0.75 4.34 4.85 2foaA1 ALA 216 HB3 0.14 0.01 -0.14 -0.04 1.41 1.37 2foaA1 VAL 217 H 0.08 0.80 0.29 -0.55 8.24 8.86 2foaA1 VAL 217 HA 0.03 0.15 0.82 -0.75 4.13 4.38 2foaA1 VAL 217 HB 0.01 0.03 0.13 -0.04 2.12 2.26 2foaA1 VAL 217 HG13 -0.07 -0.04 -0.06 -0.04 0.97 0.75 2foaA1 VAL 217 HG23 0.08 -0.00 -0.03 -0.04 0.95 0.95 2foaA1 HIS 218 H 0.12 0.49 0.41 -0.55 8.41 8.89 2foaA1 HIS 218 HA -0.01 0.10 0.78 -0.75 4.63 4.74 2foaA1 HIS 218 HB2 -0.08 0.07 0.07 -0.04 3.26 3.28 2foaA1 HIS 218 HB3 -0.06 -0.06 0.04 -0.04 3.20 3.08 2foaA1 HIS 218 HD2 -0.02 -0.00 -0.05 -0.04 6.97 6.86 2foaA1 HIS 218 HE1 0.02 0.03 -0.10 -0.04 7.75 7.66 2foaA1 GLY 219 H -0.07 0.20 0.16 -0.55 8.43 8.18 2foaA1 GLY 219 HA2 0.03 0.40 0.95 -0.51 4.01 4.88 2foaA1 GLY 219 HA3 -0.12 -0.02 0.20 -0.51 4.01 3.57 2foaA1 VAL 220 H 0.12 0.36 0.20 -0.55 8.24 8.37 2foaA1 VAL 220 HA 0.05 0.44 0.74 -0.75 4.13 4.60 2foaA1 VAL 220 HB -0.03 -0.11 0.16 -0.04 2.12 2.11 2foaA1 VAL 220 HG13 -0.06 0.09 -0.24 -0.04 0.97 0.71 2foaA1 VAL 220 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 2foaA1 THR 221 H 0.12 0.73 -0.01 -0.55 8.28 8.57 2foaA1 THR 221 HA -0.46 0.03 0.32 -0.75 4.39 3.54 2foaA1 THR 221 HB -0.01 -0.16 0.04 -0.04 4.32 4.15 2foaA1 THR 221 HG23 -0.23 -0.01 -0.30 -0.04 1.22 0.64 2foaA1 SER 222 H -0.39 0.55 0.48 -0.55 8.46 8.55 2foaA1 SER 222 HA 0.14 0.08 1.09 -0.75 4.49 5.05 2foaA1 SER 222 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2foaA1 SER 222 HB3 -0.18 0.08 0.04 -0.04 3.93 3.83 2foaA1 PHE 223 H -0.50 0.47 0.33 -0.55 8.34 8.09 2foaA1 PHE 223 HA -0.09 0.06 0.49 -0.75 4.62 4.33 2foaA1 PHE 223 HB2 -0.09 0.07 0.13 -0.04 3.15 3.22 2foaA1 PHE 223 HB3 -0.13 0.09 -0.22 -0.04 3.06 2.75 2foaA1 PHE 223 HD2 -0.18 0.04 -0.32 -0.04 7.28 6.77 2foaA1 PHE 223 HE2 -1.01 0.04 -0.16 -0.04 7.38 6.21 2foaA1 PHE 223 HZ -0.54 0.11 -0.15 -0.04 7.32 6.70 2foaA1 VAL 224 H 0.23 0.23 0.16 -0.55 8.24 8.30 2foaA1 VAL 224 HA 0.27 0.22 0.81 -0.75 4.13 4.68 2foaA1 VAL 224 HB 0.15 0.18 0.21 -0.04 2.12 2.63 2foaA1 VAL 224 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 2foaA1 VAL 224 HG23 0.10 -0.00 -0.18 -0.04 0.95 0.83 2foaA1 SER 225 H 0.32 0.28 0.17 -0.55 8.46 8.68 2foaA1 SER 225 HA 0.52 0.07 0.46 -0.75 4.49 4.79 2foaA1 SER 225 HB2 -0.19 0.11 0.12 -0.04 3.95 3.95 2foaA1 SER 225 HB3 0.03 0.21 0.15 -0.04 3.93 4.28 2foaA1 ARG 226 H 0.13 0.17 0.19 -0.55 8.46 8.40 2foaA1 ARG 226 HA 0.07 0.11 0.47 -0.75 4.34 4.23 2foaA1 ARG 226 HB2 0.05 -0.01 0.10 -0.04 1.90 1.99 2foaA1 ARG 226 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 2foaA1 ARG 226 HG2 0.03 0.01 0.05 -0.04 1.67 1.73 2foaA1 ARG 226 HG3 0.08 0.00 0.06 -0.04 1.67 1.77 2foaA1 ARG 226 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2foaA1 ARG 226 HD3 0.04 0.00 0.04 -0.04 3.22 3.27 2foaA1 LEU 227 H 0.02 0.00 -0.22 -0.55 8.37 7.62 2foaA1 LEU 227 HA 0.00 0.09 0.42 -0.75 4.35 4.11 2foaA1 LEU 227 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.53 2foaA1 LEU 227 HB3 -0.03 0.03 -0.02 -0.04 1.64 1.58 2foaA1 LEU 227 HG -0.04 -0.09 0.02 -0.04 1.64 1.49 2foaA1 LEU 227 HD13 -0.09 0.02 -0.02 -0.04 0.93 0.80 2foaA1 LEU 227 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2foaA1 GLY 228 H 0.04 0.26 -0.45 -0.55 8.43 7.73 2foaA1 GLY 228 HA2 0.03 0.01 0.16 -0.51 4.01 3.70 2foaA1 GLY 228 HA3 0.02 0.12 0.39 -0.51 4.01 4.02 2foaA1 CYS 229 H 0.03 0.04 0.05 -0.55 8.50 8.08 2foaA1 CYS 229 HA 0.06 0.09 0.53 -0.75 4.58 4.51 2foaA1 CYS 229 HB2 0.04 -0.11 0.03 -0.04 2.97 2.89 2foaA1 CYS 229 HB3 0.04 0.28 -0.08 -0.04 2.97 3.17 2foaA1 ASN 230 H 0.02 0.06 -0.12 -0.55 8.53 7.95 2foaA1 ASN 230 HA 0.02 0.13 0.54 -0.75 4.76 4.70 2foaA1 ASN 230 HB2 0.01 -0.01 -0.62 -0.04 2.88 2.22 2foaA1 ASN 230 HB3 0.02 0.01 -0.41 -0.04 2.79 2.36 2foaA1 ASN 230 HD21 0.01 -0.07 0.05 -0.04 7.03 6.98 2foaA1 ASN 230 HD22 0.01 0.41 0.02 -0.04 7.74 8.14 2foaA1 VAL 231 H -0.00 0.38 -0.02 -0.55 8.24 8.05 2foaA1 VAL 231 HA -0.04 0.17 0.80 -0.75 4.13 4.30 2foaA1 VAL 231 HB -0.09 0.04 -0.03 -0.04 2.12 2.01 2foaA1 VAL 231 HG13 -0.12 0.06 -0.16 -0.04 0.97 0.70 2foaA1 VAL 231 HG23 -0.03 -0.03 -0.49 -0.04 0.95 0.36 2foaA1 THR 232 H -0.06 0.16 0.05 -0.55 8.28 7.88 2foaA1 THR 232 HA -0.07 0.08 0.29 -0.75 4.39 3.94 2foaA1 THR 232 HB -0.09 -0.00 0.08 -0.04 4.32 4.27 2foaA1 THR 232 HG23 -0.10 0.02 -0.10 -0.04 1.22 1.00 2foaA1 ARG 233 H -0.12 0.46 0.31 -0.55 8.46 8.56 2foaA1 ARG 233 HA -0.40 -0.04 0.38 -0.75 4.34 3.54 2foaA1 ARG 233 HB2 -0.35 0.16 -0.10 -0.04 1.90 1.57 2foaA1 ARG 233 HB3 -0.76 0.20 0.35 -0.04 1.80 1.56 2foaA1 ARG 233 HG2 -0.65 -0.06 0.06 -0.04 1.67 0.98 2foaA1 ARG 233 HG3 -0.28 -0.09 -0.11 -0.04 1.67 1.15 2foaA1 ARG 233 HD2 -0.64 0.23 0.07 -0.04 3.22 2.84 2foaA1 ARG 233 HD3 -0.28 -0.11 0.00 -0.04 3.22 2.79 2foaA1 LYS 234 H -0.12 0.31 -0.37 -0.55 8.42 7.69 2foaA1 LYS 234 HA -0.64 0.16 0.67 -0.75 4.32 3.76 2foaA1 LYS 234 HB2 -0.21 0.01 -0.05 -0.04 1.87 1.58 2foaA1 LYS 234 HB3 -0.28 -0.11 0.14 -0.04 1.79 1.49 2foaA1 LYS 234 HG2 -0.45 0.16 -0.31 -0.04 1.46 0.82 2foaA1 LYS 234 HG3 -0.44 -0.15 -0.07 -0.04 1.46 0.76 2foaA1 LYS 234 HD2 -2.41 -0.11 -0.01 -0.04 1.69 -0.88 2foaA1 LYS 234 HD3 -1.35 0.19 -0.03 -0.04 1.68 0.45 2foaA1 LYS 234 HE2 -0.67 -0.19 -0.00 -0.04 2.99 2.09 2foaA1 LYS 234 HE3 -0.97 0.01 0.01 -0.04 2.99 2.00 2foaA1 PRO 235 HA 0.16 -0.11 0.31 -0.51 4.44 4.29 2foaA1 PRO 235 HB2 0.28 -0.00 -0.18 -0.04 2.28 2.34 2foaA1 PRO 235 HB3 0.17 0.00 -0.51 -0.04 2.02 1.65 2foaA1 PRO 235 HG2 0.33 -0.00 -0.14 -0.04 2.03 2.17 2foaA1 PRO 235 HG3 0.25 0.09 -0.20 -0.04 2.03 2.13 2foaA1 PRO 235 HD2 0.48 0.12 -0.07 -0.04 3.68 4.17 2foaA1 PRO 235 HD3 0.18 0.11 -0.68 -0.04 3.65 3.21 2foaA1 THR 236 H 0.13 0.28 0.35 -0.55 8.28 8.49 2foaA1 THR 236 HA -0.03 0.13 0.66 -0.75 4.39 4.40 2foaA1 THR 236 HB 0.07 0.03 0.13 -0.04 4.32 4.51 2foaA1 THR 236 HG23 -0.55 0.01 -0.09 -0.04 1.22 0.54 2foaA1 VAL 237 H -0.56 0.66 0.40 -0.55 8.24 8.19 2foaA1 VAL 237 HA -0.24 0.27 1.07 -0.75 4.13 4.48 2foaA1 VAL 237 HB -1.95 -0.10 0.11 -0.04 2.12 0.14 2foaA1 VAL 237 HG13 -0.52 -0.00 -0.12 -0.04 0.97 0.28 2foaA1 VAL 237 HG23 -1.07 0.04 -0.15 -0.04 0.95 -0.27 2foaA1 PHE 238 H 0.09 0.78 0.36 -0.55 8.34 9.03 2foaA1 PHE 238 HA -0.13 0.11 1.05 -0.75 4.62 4.90 2foaA1 PHE 238 HB2 -0.07 -0.01 -0.09 -0.04 3.15 2.94 2foaA1 PHE 238 HB3 -0.07 -0.12 -0.17 -0.04 3.06 2.66 2foaA1 PHE 238 HD2 -0.09 0.16 -0.39 -0.04 7.28 6.91 2foaA1 PHE 238 HE2 -0.07 0.09 -0.22 -0.04 7.38 7.13 2foaA1 PHE 238 HZ -0.07 -0.01 -0.18 -0.04 7.32 7.02 2foaA1 THR 239 H 0.05 0.66 0.33 -0.55 8.28 8.78 2foaA1 THR 239 HA 0.02 0.10 0.63 -0.75 4.39 4.39 2foaA1 THR 239 HB -0.05 -0.06 0.15 -0.04 4.32 4.32 2foaA1 THR 239 HG23 -0.17 -0.01 -0.20 -0.04 1.22 0.80 2foaA1 ARG 240 H 0.10 0.66 0.29 -0.55 8.46 8.95 2foaA1 ARG 240 HA 0.06 0.23 0.65 -0.75 4.34 4.52 2foaA1 ARG 240 HB2 0.02 0.03 -0.34 -0.04 1.90 1.57 2foaA1 ARG 240 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 2foaA1 ARG 240 HG2 0.01 -0.26 -0.18 -0.04 1.67 1.20 2foaA1 ARG 240 HG3 0.04 0.06 -0.02 -0.04 1.67 1.71 2foaA1 ARG 240 HD2 0.01 0.11 -0.03 -0.04 3.22 3.27 2foaA1 ARG 240 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 2foaA1 VAL 241 H 0.05 0.57 0.13 -0.55 8.24 8.44 2foaA1 VAL 241 HA 0.16 0.02 0.23 -0.75 4.13 3.78 2foaA1 VAL 241 HB -0.04 0.06 0.09 -0.04 2.12 2.19 2foaA1 VAL 241 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 2foaA1 VAL 241 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 2foaA1 SER 242 H 0.01 0.21 -0.18 -0.55 8.46 7.95 2foaA1 SER 242 HA -0.01 0.10 0.25 -0.75 4.49 4.08 2foaA1 SER 242 HB2 -0.02 -0.13 0.10 -0.04 3.95 3.87 2foaA1 SER 242 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 2foaA1 ALA 243 H 0.01 0.54 -0.53 -0.55 8.40 7.88 2foaA1 ALA 243 HA -0.14 0.07 0.69 -0.75 4.34 4.21 2foaA1 ALA 243 HB3 -0.33 0.04 0.11 -0.04 1.41 1.19 2foaA1 TYR 244 H 0.13 0.62 -0.15 -0.55 8.29 8.34 2foaA1 TYR 244 HA 0.14 0.16 0.95 -0.75 4.56 5.06 2foaA1 TYR 244 HB2 0.12 0.14 0.04 -0.04 3.06 3.31 2foaA1 TYR 244 HB3 0.33 -0.09 0.12 -0.04 2.98 3.30 2foaA1 TYR 244 HD2 -0.10 0.09 -0.06 -0.04 7.15 7.04 2foaA1 TYR 244 HE2 -0.35 0.03 -0.01 -0.04 6.85 6.48 2foaA1 ILE 245 H 0.08 0.23 -0.15 -0.55 8.25 7.86 2foaA1 ILE 245 HA 0.08 0.10 0.34 -0.75 4.18 3.94 2foaA1 ILE 245 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 2foaA1 ILE 245 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 2foaA1 ILE 245 HG13 -0.00 0.05 -0.15 -0.04 1.21 1.06 2foaA1 ILE 245 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 2foaA1 ILE 245 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 2foaA1 SER 246 H 0.07 0.14 -0.18 -0.55 8.46 7.95 2foaA1 SER 246 HA 0.02 0.10 0.40 -0.75 4.49 4.25 2foaA1 SER 246 HB2 0.09 -0.00 0.04 -0.04 3.95 4.04 2foaA1 SER 246 HB3 0.05 0.06 -0.03 -0.04 3.93 3.97 2foaA1 TRP 247 H 0.32 0.09 -0.27 -0.55 7.97 7.56 2foaA1 TRP 247 HA 0.01 0.07 0.38 -0.75 4.62 4.32 2foaA1 TRP 247 HB2 0.18 -0.01 0.10 -0.04 3.23 3.46 2foaA1 TRP 247 HB3 0.21 0.11 0.14 -0.04 3.23 3.65 2foaA1 TRP 247 HD1 -0.06 0.00 0.02 -0.04 7.22 7.14 2foaA1 TRP 247 HE1 -0.19 0.05 -0.02 -0.04 10.20 10.01 2foaA1 TRP 247 HE3 0.12 0.04 -0.10 -0.04 7.59 7.60 2foaA1 TRP 247 HZ2 -0.04 0.11 -0.34 -0.04 7.44 7.13 2foaA1 TRP 247 HZ3 -0.03 -0.02 -0.21 -0.04 7.13 6.83 2foaA1 TRP 247 HH2 0.00 0.08 -0.15 -0.04 7.19 7.09 2foaA1 ILE 248 H 0.23 0.69 -0.06 -0.55 8.25 8.55 2foaA1 ILE 248 HA -0.59 -0.00 0.34 -0.75 4.18 3.18 2foaA1 ILE 248 HB -0.00 0.08 0.11 -0.04 1.89 2.04 2foaA1 ILE 248 HG12 0.11 -0.04 -0.04 -0.04 1.49 1.48 2foaA1 ILE 248 HG13 0.42 0.11 0.02 -0.04 1.21 1.72 2foaA1 ILE 248 HG23 -0.18 -0.01 -0.17 -0.04 0.93 0.53 2foaA1 ILE 248 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 2foaA1 ASN 249 H -0.10 0.61 -0.14 -0.55 8.53 8.35 2foaA1 ASN 249 HA -0.21 0.00 0.40 -0.75 4.76 4.20 2foaA1 ASN 249 HB2 -0.07 0.07 0.14 -0.04 2.88 2.98 2foaA1 ASN 249 HB3 -0.10 -0.03 0.00 -0.04 2.79 2.62 2foaA1 ASN 249 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.84 2foaA1 ASN 249 HD22 -0.03 -0.06 -0.11 -0.04 7.74 7.50 2foaA1 ASN 250 H -0.19 0.54 -0.21 -0.55 8.53 8.12 2foaA1 ASN 250 HA -0.14 0.02 0.40 -0.75 4.76 4.28 2foaA1 ASN 250 HB2 -0.19 0.09 0.14 -0.04 2.88 2.88 2foaA1 ASN 250 HB3 -0.12 -0.04 0.00 -0.04 2.79 2.59 2foaA1 ASN 250 HD21 0.02 -0.10 -0.09 -0.04 7.03 6.82 2foaA1 ASN 250 HD22 0.04 -0.07 -0.13 -0.04 7.74 7.54 2foaA1 VAL 251 H -0.57 0.49 -0.20 -0.55 8.24 7.40 2foaA1 VAL 251 HA -0.35 0.08 0.44 -0.75 4.13 3.54 2foaA1 VAL 251 HB -0.90 0.07 0.12 -0.04 2.12 1.37 2foaA1 VAL 251 HG13 -0.50 -0.02 -0.18 -0.04 0.97 0.23 2foaA1 VAL 251 HG23 -1.22 0.06 -0.03 -0.04 0.95 -0.28 2foaA1 ILE 252 H -0.63 0.54 -0.03 -0.55 8.25 7.58 2foaA1 ILE 252 HA -0.99 0.00 0.37 -0.75 4.18 2.81 2foaA1 ILE 252 HB -0.48 0.10 0.06 -0.04 1.89 1.53 2foaA1 ILE 252 HG12 -2.40 -0.06 -0.04 -0.04 1.49 -1.06 2foaA1 ILE 252 HG13 -1.02 0.10 0.05 -0.04 1.21 0.29 2foaA1 ILE 252 HG23 -0.43 -0.01 -0.06 -0.04 0.93 0.39 2foaA1 ILE 252 HD13 -0.45 -0.02 -0.10 -0.04 0.88 0.26 2foaA1 ALA 253 H -0.25 0.36 -0.44 -0.55 8.40 7.52 2foaA1 ALA 253 HA -0.08 0.07 0.60 -0.75 4.34 4.18 2foaA1 ALA 253 HB3 -0.10 -0.00 0.07 -0.04 1.41 1.34 2foaA1 SER 254 H -0.13 0.31 -0.38 -0.55 8.46 7.72 2foaA1 SER 254 HA -0.02 0.17 0.89 -0.75 4.49 4.78 2foaA1 SER 254 HB2 -0.03 -0.07 0.18 -0.04 3.95 3.99 2foaA1 SER 254 HB3 -0.05 -0.05 -0.01 -0.04 3.93 3.78 2foaA1 ASN 255 H 0.04 0.13 -0.41 -0.55 8.53 7.75 2foaA1 ASN 255 HA 0.11 0.15 0.49 -0.75 4.76 4.76 2foaA1 ASN 255 HB2 0.27 0.17 -0.03 -0.04 2.88 3.25 2foaA1 ASN 255 HB3 0.42 -0.08 -0.00 -0.04 2.79 3.08 2foaA1 ASN 255 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 2foaA1 ASN 255 HD22 -0.09 0.14 -0.03 -0.04 7.74 7.73